Ticket #4232: eden-clusters.dock4.pdb

File eden-clusters.dock4.pdb, 1.2 MB (added by Elaine Meng, 4 years ago)
Line 
1REMARK Energy: -70.8812
2REMARK SimpleFitness: -70.8812
3REMARK FullFitness: -1970.1152
4REMARK InterFull: -47.4547
5REMARK IntraFull: -36.8105
6REMARK solvFull: -2226.09
7REMARK surfFull: 340.24
8REMARK extraFull: 0.0
9REMARK deltaGcompsolvpol: -2226.09
10REMARK deltaGcompsolvnonpol: 340.24
11REMARK deltaGprotsolvpol: -2238.93
12REMARK deltaGprotsolvnonpol: 342.183
13REMARK deltaGligsolvpol: -5.22551
14REMARK deltaGligsolvnonpol: 8.28699
15REMARK deltaGvdw: -47.4547
16REMARK deltaGelec: 0.0
17REMARK deltaG: -8.341374
18REMARK Cluster: 0
19REMARK ClusterRank: 0
20ATOM 6921 O LIG 1 -3.651 -1.998 -2.904 1.00 0.00 LIG
21ATOM 6922 O1 LIG 1 -2.825 -3.096 -1.099 1.00 0.00 LIG
22ATOM 6923 C LIG 1 1.019 -11.820 -1.250 1.00 0.00 LIG
23ATOM 6924 C1 LIG 1 1.358 -10.741 -2.253 1.00 0.00 LIG
24ATOM 6925 C2 LIG 1 1.905 -13.034 -1.431 1.00 0.00 LIG
25ATOM 6926 C3 LIG 1 0.653 -9.427 -1.960 1.00 0.00 LIG
26ATOM 6927 C4 LIG 1 1.450 -13.867 -2.608 1.00 0.00 LIG
27ATOM 6928 C5 LIG 1 -0.815 -9.459 -2.313 1.00 0.00 LIG
28ATOM 6929 C6 LIG 1 2.410 -15.024 -2.797 1.00 0.00 LIG
29ATOM 6930 C7 LIG 1 -1.331 -8.045 -2.446 1.00 0.00 LIG
30ATOM 6931 C8 LIG 1 1.957 -15.969 -3.899 1.00 0.00 LIG
31ATOM 6932 C9 LIG 1 -2.832 -8.065 -2.641 1.00 0.00 LIG
32ATOM 6933 C10 LIG 1 1.994 -15.349 -5.279 1.00 0.00 LIG
33ATOM 6934 C11 LIG 1 -3.345 -6.764 -3.224 1.00 0.00 LIG
34ATOM 6935 C12 LIG 1 3.425 -15.156 -5.738 1.00 0.00 LIG
35ATOM 6936 C13 LIG 1 -3.109 -5.577 -2.317 1.00 0.00 LIG
36ATOM 6937 C14 LIG 1 3.557 -13.909 -6.574 1.00 0.00 LIG
37ATOM 6938 C15 LIG 1 -3.702 -4.348 -2.976 1.00 0.00 LIG
38ATOM 6939 C16 LIG 1 3.454 -12.670 -5.718 1.00 0.00 LIG
39ATOM 6940 C17 LIG 1 -3.311 -3.114 -2.218 1.00 0.00 LIG
40ATOM 6941 H LIG 1 -0.031 -12.109 -1.337 1.00 0.00 LIG
41ATOM 6942 H1 LIG 1 1.176 -11.423 -0.245 1.00 0.00 LIG
42ATOM 6943 H2 LIG 1 1.102 -11.082 -3.257 1.00 0.00 LIG
43ATOM 6944 H3 LIG 1 2.437 -10.569 -2.232 1.00 0.00 LIG
44ATOM 6945 H4 LIG 1 1.863 -13.646 -0.527 1.00 0.00 LIG
45ATOM 6946 H5 LIG 1 2.944 -12.722 -1.568 1.00 0.00 LIG
46ATOM 6947 H6 LIG 1 1.121 -8.643 -2.557 1.00 0.00 LIG
47ATOM 6948 H7 LIG 1 0.772 -9.148 -0.911 1.00 0.00 LIG
48ATOM 6949 H8 LIG 1 1.412 -13.253 -3.508 1.00 0.00 LIG
49ATOM 6950 H9 LIG 1 0.440 -14.243 -2.427 1.00 0.00 LIG
50ATOM 6951 H10 LIG 1 -1.377 -9.981 -1.539 1.00 0.00 LIG
51ATOM 6952 H11 LIG 1 -0.970 -9.996 -3.253 1.00 0.00 LIG
52ATOM 6953 H12 LIG 1 2.479 -15.585 -1.863 1.00 0.00 LIG
53ATOM 6954 H13 LIG 1 3.410 -14.635 -2.999 1.00 0.00 LIG
54ATOM 6955 H14 LIG 1 -0.847 -7.562 -3.300 1.00 0.00 LIG
55ATOM 6956 H15 LIG 1 -1.075 -7.470 -1.552 1.00 0.00 LIG
56ATOM 6957 H16 LIG 1 0.933 -16.285 -3.696 1.00 0.00 LIG
57ATOM 6958 H17 LIG 1 2.586 -16.863 -3.889 1.00 0.00 LIG
58ATOM 6959 H18 LIG 1 -3.325 -8.273 -1.688 1.00 0.00 LIG
59ATOM 6960 H19 LIG 1 -3.090 -8.876 -3.326 1.00 0.00 LIG
60ATOM 6961 H20 LIG 1 1.428 -14.417 -5.297 1.00 0.00 LIG
61ATOM 6962 H21 LIG 1 1.495 -16.020 -5.983 1.00 0.00 LIG
62ATOM 6963 H22 LIG 1 -4.417 -6.858 -3.413 1.00 0.00 LIG
63ATOM 6964 H23 LIG 1 -2.862 -6.584 -4.189 1.00 0.00 LIG
64ATOM 6965 H24 LIG 1 3.712 -16.022 -6.336 1.00 0.00 LIG
65ATOM 6966 H25 LIG 1 4.123 -15.102 -4.900 1.00 0.00 LIG
66ATOM 6967 H26 LIG 1 -2.039 -5.434 -2.143 1.00 0.00 LIG
67ATOM 6968 H27 LIG 1 -3.575 -5.749 -1.343 1.00 0.00 LIG
68ATOM 6969 H28 LIG 1 2.787 -13.897 -7.346 1.00 0.00 LIG
69ATOM 6970 H29 LIG 1 4.527 -13.911 -7.075 1.00 0.00 LIG
70ATOM 6971 H30 LIG 1 -4.793 -4.421 -3.001 1.00 0.00 LIG
71ATOM 6972 H31 LIG 1 -3.324 -4.267 -4.000 1.00 0.00 LIG
72ATOM 6973 H32 LIG 1 4.157 -12.722 -4.882 1.00 0.00 LIG
73ATOM 6974 H33 LIG 1 2.448 -12.548 -5.314 1.00 0.00 LIG
74ATOM 6975 H34 LIG 1 3.684 -11.782 -6.312 1.00 0.00 LIG
75ATOM 6976 H35 LIG 1 -3.463 -1.204 -2.360 1.00 0.00 LIG
76TER
77REMARK Energy: -70.8751
78REMARK SimpleFitness: -70.8751
79REMARK FullFitness: -1970.1072
80REMARK InterFull: -47.4793
81REMARK IntraFull: -36.7977
82REMARK solvFull: -2226.07
83REMARK surfFull: 340.24
84REMARK extraFull: 0.0
85REMARK deltaGcompsolvpol: -2226.07
86REMARK deltaGcompsolvnonpol: 340.24
87REMARK deltaGprotsolvpol: -2238.93
88REMARK deltaGprotsolvnonpol: 342.183
89REMARK deltaGligsolvpol: -5.2243
90REMARK deltaGligsolvnonpol: 8.28613
91REMARK deltaGvdw: -47.4793
92REMARK deltaGelec: 0.0
93REMARK deltaG: -8.342469
94REMARK Cluster: 0
95REMARK ClusterRank: 1
96ATOM 6921 O LIG 1 -3.672 -2.005 -2.910 1.00 0.00 LIG
97ATOM 6922 O1 LIG 1 -2.836 -3.102 -1.109 1.00 0.00 LIG
98ATOM 6923 C LIG 1 1.018 -11.825 -1.249 1.00 0.00 LIG
99ATOM 6924 C1 LIG 1 1.354 -10.748 -2.255 1.00 0.00 LIG
100ATOM 6925 C2 LIG 1 1.907 -13.036 -1.429 1.00 0.00 LIG
101ATOM 6926 C3 LIG 1 0.656 -9.430 -1.961 1.00 0.00 LIG
102ATOM 6927 C4 LIG 1 1.454 -13.871 -2.605 1.00 0.00 LIG
103ATOM 6928 C5 LIG 1 -0.812 -9.458 -2.314 1.00 0.00 LIG
104ATOM 6929 C6 LIG 1 2.417 -15.025 -2.793 1.00 0.00 LIG
105ATOM 6930 C7 LIG 1 -1.326 -8.043 -2.447 1.00 0.00 LIG
106ATOM 6931 C8 LIG 1 1.968 -15.973 -3.895 1.00 0.00 LIG
107ATOM 6932 C9 LIG 1 -2.826 -8.068 -2.645 1.00 0.00 LIG
108ATOM 6933 C10 LIG 1 2.004 -15.353 -5.274 1.00 0.00 LIG
109ATOM 6934 C11 LIG 1 -3.343 -6.770 -3.231 1.00 0.00 LIG
110ATOM 6935 C12 LIG 1 3.434 -15.152 -5.733 1.00 0.00 LIG
111ATOM 6936 C13 LIG 1 -3.112 -5.581 -2.325 1.00 0.00 LIG
112ATOM 6937 C14 LIG 1 3.560 -13.906 -6.571 1.00 0.00 LIG
113ATOM 6938 C15 LIG 1 -3.706 -4.355 -2.988 1.00 0.00 LIG
114ATOM 6939 C16 LIG 1 3.450 -12.665 -5.716 1.00 0.00 LIG
115ATOM 6940 C17 LIG 1 -3.322 -3.120 -2.227 1.00 0.00 LIG
116ATOM 6941 H LIG 1 -0.032 -12.116 -1.335 1.00 0.00 LIG
117ATOM 6942 H1 LIG 1 1.173 -11.426 -0.245 1.00 0.00 LIG
118ATOM 6943 H2 LIG 1 1.088 -11.091 -3.257 1.00 0.00 LIG
119ATOM 6944 H3 LIG 1 2.434 -10.581 -2.243 1.00 0.00 LIG
120ATOM 6945 H4 LIG 1 1.868 -13.648 -0.524 1.00 0.00 LIG
121ATOM 6946 H5 LIG 1 2.945 -12.721 -1.567 1.00 0.00 LIG
122ATOM 6947 H6 LIG 1 1.127 -8.650 -2.560 1.00 0.00 LIG
123ATOM 6948 H7 LIG 1 0.778 -9.151 -0.912 1.00 0.00 LIG
124ATOM 6949 H8 LIG 1 1.416 -13.257 -3.506 1.00 0.00 LIG
125ATOM 6950 H9 LIG 1 0.445 -14.249 -2.424 1.00 0.00 LIG
126ATOM 6951 H10 LIG 1 -1.375 -9.979 -1.541 1.00 0.00 LIG
127ATOM 6952 H11 LIG 1 -0.967 -9.993 -3.254 1.00 0.00 LIG
128ATOM 6953 H12 LIG 1 2.485 -15.586 -1.858 1.00 0.00 LIG
129ATOM 6954 H13 LIG 1 3.417 -14.635 -2.993 1.00 0.00 LIG
130ATOM 6955 H14 LIG 1 -0.841 -7.560 -3.300 1.00 0.00 LIG
131ATOM 6956 H15 LIG 1 -1.072 -7.468 -1.552 1.00 0.00 LIG
132ATOM 6957 H16 LIG 1 0.945 -16.293 -3.692 1.00 0.00 LIG
133ATOM 6958 H17 LIG 1 2.601 -16.864 -3.884 1.00 0.00 LIG
134ATOM 6959 H18 LIG 1 -3.320 -8.277 -1.692 1.00 0.00 LIG
135ATOM 6960 H19 LIG 1 -3.080 -8.880 -3.329 1.00 0.00 LIG
136ATOM 6961 H20 LIG 1 1.433 -14.424 -5.294 1.00 0.00 LIG
137ATOM 6962 H21 LIG 1 1.509 -16.027 -5.979 1.00 0.00 LIG
138ATOM 6963 H22 LIG 1 -4.415 -6.869 -3.419 1.00 0.00 LIG
139ATOM 6964 H23 LIG 1 -2.862 -6.590 -4.196 1.00 0.00 LIG
140ATOM 6965 H24 LIG 1 3.726 -16.017 -6.330 1.00 0.00 LIG
141ATOM 6966 H25 LIG 1 4.132 -15.094 -4.895 1.00 0.00 LIG
142ATOM 6967 H26 LIG 1 -2.043 -5.435 -2.149 1.00 0.00 LIG
143ATOM 6968 H27 LIG 1 -3.581 -5.753 -1.352 1.00 0.00 LIG
144ATOM 6969 H28 LIG 1 2.792 -13.898 -7.345 1.00 0.00 LIG
145ATOM 6970 H29 LIG 1 4.532 -13.903 -7.069 1.00 0.00 LIG
146ATOM 6971 H30 LIG 1 -4.797 -4.431 -3.017 1.00 0.00 LIG
147ATOM 6972 H31 LIG 1 -3.323 -4.273 -4.010 1.00 0.00 LIG
148ATOM 6973 H32 LIG 1 4.152 -12.712 -4.880 1.00 0.00 LIG
149ATOM 6974 H33 LIG 1 2.442 -12.549 -5.313 1.00 0.00 LIG
150ATOM 6975 H34 LIG 1 3.675 -11.777 -6.311 1.00 0.00 LIG
151ATOM 6976 H35 LIG 1 -3.491 -1.212 -2.363 1.00 0.00 LIG
152TER
153REMARK Energy: -63.0044
154REMARK SimpleFitness: -63.0044
155REMARK FullFitness: -1961.8501
156REMARK InterFull: -43.86
157REMARK IntraFull: -32.2851
158REMARK solvFull: -2225.83
159REMARK surfFull: 340.125
160REMARK extraFull: 0.0
161REMARK deltaGcompsolvpol: -2225.83
162REMARK deltaGcompsolvnonpol: 340.125
163REMARK deltaGprotsolvpol: -2238.93
164REMARK deltaGprotsolvnonpol: 342.183
165REMARK deltaGligsolvpol: -5.21907
166REMARK deltaGligsolvnonpol: 8.32505
167REMARK deltaGvdw: -43.86
168REMARK deltaGelec: 0.0
169REMARK deltaG: -8.000276
170REMARK Cluster: 0
171REMARK ClusterRank: 2
172ATOM 6921 O LIG 1 -4.139 -1.333 -3.491 1.00 0.00 LIG
173ATOM 6922 O1 LIG 1 -2.824 -2.258 -1.893 1.00 0.00 LIG
174ATOM 6923 C LIG 1 0.343 -11.028 -2.555 1.00 0.00 LIG
175ATOM 6924 C1 LIG 1 0.842 -9.854 -1.740 1.00 0.00 LIG
176ATOM 6925 C2 LIG 1 0.625 -12.341 -1.873 1.00 0.00 LIG
177ATOM 6926 C3 LIG 1 0.248 -8.536 -2.194 1.00 0.00 LIG
178ATOM 6927 C4 LIG 1 2.112 -12.627 -1.868 1.00 0.00 LIG
179ATOM 6928 C5 LIG 1 -1.221 -8.423 -1.871 1.00 0.00 LIG
180ATOM 6929 C6 LIG 1 2.328 -14.118 -1.750 1.00 0.00 LIG
181ATOM 6930 C7 LIG 1 -1.908 -7.471 -2.814 1.00 0.00 LIG
182ATOM 6931 C8 LIG 1 2.748 -14.760 -3.058 1.00 0.00 LIG
183ATOM 6932 C9 LIG 1 -3.358 -7.310 -2.409 1.00 0.00 LIG
184ATOM 6933 C10 LIG 1 1.703 -14.601 -4.151 1.00 0.00 LIG
185ATOM 6934 C11 LIG 1 -3.997 -6.148 -3.141 1.00 0.00 LIG
186ATOM 6935 C12 LIG 1 2.094 -15.306 -5.436 1.00 0.00 LIG
187ATOM 6936 C13 LIG 1 -3.550 -4.828 -2.545 1.00 0.00 LIG
188ATOM 6937 C14 LIG 1 3.447 -14.890 -5.985 1.00 0.00 LIG
189ATOM 6938 C15 LIG 1 -4.171 -3.682 -3.317 1.00 0.00 LIG
190ATOM 6939 C16 LIG 1 3.582 -13.392 -6.151 1.00 0.00 LIG
191ATOM 6940 C17 LIG 1 -3.623 -2.380 -2.810 1.00 0.00 LIG
192ATOM 6941 H LIG 1 0.832 -11.043 -3.525 1.00 0.00 LIG
193ATOM 6942 H1 LIG 1 -0.723 -10.942 -2.750 1.00 0.00 LIG
194ATOM 6943 H2 LIG 1 1.930 -9.799 -1.824 1.00 0.00 LIG
195ATOM 6944 H3 LIG 1 0.606 -10.003 -0.686 1.00 0.00 LIG
196ATOM 6945 H4 LIG 1 0.094 -13.127 -2.414 1.00 0.00 LIG
197ATOM 6946 H5 LIG 1 0.242 -12.342 -0.851 1.00 0.00 LIG
198ATOM 6947 H6 LIG 1 0.411 -8.374 -3.256 1.00 0.00 LIG
199ATOM 6948 H7 LIG 1 0.773 -7.731 -1.677 1.00 0.00 LIG
200ATOM 6949 H8 LIG 1 2.566 -12.122 -1.011 1.00 0.00 LIG
201ATOM 6950 H9 LIG 1 2.594 -12.240 -2.770 1.00 0.00 LIG
202ATOM 6951 H10 LIG 1 -1.289 -8.016 -0.866 1.00 0.00 LIG
203ATOM 6952 H11 LIG 1 -1.734 -9.387 -1.882 1.00 0.00 LIG
204ATOM 6953 H12 LIG 1 1.417 -14.592 -1.384 1.00 0.00 LIG
205ATOM 6954 H13 LIG 1 3.114 -14.302 -1.013 1.00 0.00 LIG
206ATOM 6955 H14 LIG 1 -1.841 -7.836 -3.843 1.00 0.00 LIG
207ATOM 6956 H15 LIG 1 -1.391 -6.515 -2.772 1.00 0.00 LIG
208ATOM 6957 H16 LIG 1 2.936 -15.825 -2.891 1.00 0.00 LIG
209ATOM 6958 H17 LIG 1 3.695 -14.311 -3.367 1.00 0.00 LIG
210ATOM 6959 H18 LIG 1 -3.433 -7.152 -1.330 1.00 0.00 LIG
211ATOM 6960 H19 LIG 1 -3.896 -8.234 -2.641 1.00 0.00 LIG
212ATOM 6961 H20 LIG 1 1.527 -13.544 -4.362 1.00 0.00 LIG
213ATOM 6962 H21 LIG 1 0.753 -15.012 -3.800 1.00 0.00 LIG
214ATOM 6963 H22 LIG 1 -5.085 -6.222 -3.059 1.00 0.00 LIG
215ATOM 6964 H23 LIG 1 -3.740 -6.188 -4.203 1.00 0.00 LIG
216ATOM 6965 H24 LIG 1 1.328 -15.104 -6.190 1.00 0.00 LIG
217ATOM 6966 H25 LIG 1 2.101 -16.386 -5.268 1.00 0.00 LIG
218ATOM 6967 H26 LIG 1 -2.461 -4.746 -2.573 1.00 0.00 LIG
219ATOM 6968 H27 LIG 1 -3.842 -4.779 -1.491 1.00 0.00 LIG
220ATOM 6969 H28 LIG 1 3.582 -15.364 -6.959 1.00 0.00 LIG
221ATOM 6970 H29 LIG 1 4.248 -15.257 -5.340 1.00 0.00 LIG
222ATOM 6971 H30 LIG 1 -5.258 -3.690 -3.189 1.00 0.00 LIG
223ATOM 6972 H31 LIG 1 -3.927 -3.779 -4.379 1.00 0.00 LIG
224ATOM 6973 H32 LIG 1 3.603 -12.880 -5.186 1.00 0.00 LIG
225ATOM 6974 H33 LIG 1 2.750 -12.994 -6.734 1.00 0.00 LIG
226ATOM 6975 H34 LIG 1 4.515 -13.158 -6.669 1.00 0.00 LIG
227ATOM 6976 H35 LIG 1 -3.801 -0.494 -3.114 1.00 0.00 LIG
228TER
229REMARK Energy: -59.6321
230REMARK SimpleFitness: -59.6321
231REMARK FullFitness: -1958.5859
232REMARK InterFull: -42.269
233REMARK IntraFull: -30.6718
234REMARK solvFull: -2225.7
235REMARK surfFull: 340.055
236REMARK extraFull: 0.0
237REMARK deltaGcompsolvpol: -2225.7
238REMARK deltaGcompsolvnonpol: 340.055
239REMARK deltaGprotsolvpol: -2238.93
240REMARK deltaGprotsolvnonpol: 342.183
241REMARK deltaGligsolvpol: -5.22101
242REMARK deltaGligsolvnonpol: 8.45383
243REMARK deltaGvdw: -42.269
244REMARK deltaGelec: 0.0
245REMARK deltaG: -7.86049
246REMARK Cluster: 0
247REMARK ClusterRank: 3
248ATOM 6921 O LIG 1 -4.708 -1.558 -3.592 1.00 0.00 LIG
249ATOM 6922 O1 LIG 1 -2.852 -2.060 -2.394 1.00 0.00 LIG
250ATOM 6923 C LIG 1 0.091 -11.272 -2.437 1.00 0.00 LIG
251ATOM 6924 C1 LIG 1 0.939 -10.075 -2.062 1.00 0.00 LIG
252ATOM 6925 C2 LIG 1 0.854 -12.345 -3.165 1.00 0.00 LIG
253ATOM 6926 C3 LIG 1 0.076 -8.895 -1.637 1.00 0.00 LIG
254ATOM 6927 C4 LIG 1 -0.147 -13.388 -3.637 1.00 0.00 LIG
255ATOM 6928 C5 LIG 1 -0.741 -8.315 -2.778 1.00 0.00 LIG
256ATOM 6929 C6 LIG 1 0.430 -14.266 -4.726 1.00 0.00 LIG
257ATOM 6930 C7 LIG 1 -1.862 -7.454 -2.248 1.00 0.00 LIG
258ATOM 6931 C8 LIG 1 1.507 -15.169 -4.158 1.00 0.00 LIG
259ATOM 6932 C9 LIG 1 -2.839 -7.194 -3.371 1.00 0.00 LIG
260ATOM 6933 C10 LIG 1 2.404 -15.798 -5.211 1.00 0.00 LIG
261ATOM 6934 C11 LIG 1 -3.916 -6.211 -2.967 1.00 0.00 LIG
262ATOM 6935 C12 LIG 1 3.032 -14.846 -6.225 1.00 0.00 LIG
263ATOM 6936 C13 LIG 1 -3.361 -4.806 -2.955 1.00 0.00 LIG
264ATOM 6937 C14 LIG 1 3.677 -13.577 -5.683 1.00 0.00 LIG
265ATOM 6938 C15 LIG 1 -4.479 -3.791 -2.855 1.00 0.00 LIG
266ATOM 6939 C16 LIG 1 4.553 -13.817 -4.477 1.00 0.00 LIG
267ATOM 6940 C17 LIG 1 -3.888 -2.411 -2.938 1.00 0.00 LIG
268ATOM 6941 H LIG 1 -0.734 -10.973 -3.082 1.00 0.00 LIG
269ATOM 6942 H1 LIG 1 -0.346 -11.702 -1.534 1.00 0.00 LIG
270ATOM 6943 H2 LIG 1 1.582 -9.783 -2.888 1.00 0.00 LIG
271ATOM 6944 H3 LIG 1 1.596 -10.371 -1.243 1.00 0.00 LIG
272ATOM 6945 H4 LIG 1 1.605 -12.785 -2.504 1.00 0.00 LIG
273ATOM 6946 H5 LIG 1 1.374 -11.914 -4.021 1.00 0.00 LIG
274ATOM 6947 H6 LIG 1 0.709 -8.109 -1.216 1.00 0.00 LIG
275ATOM 6948 H7 LIG 1 -0.603 -9.211 -0.847 1.00 0.00 LIG
276ATOM 6949 H8 LIG 1 -1.030 -12.886 -4.040 1.00 0.00 LIG
277ATOM 6950 H9 LIG 1 -0.475 -13.996 -2.790 1.00 0.00 LIG
278ATOM 6951 H10 LIG 1 -1.184 -9.097 -3.395 1.00 0.00 LIG
279ATOM 6952 H11 LIG 1 -0.096 -7.726 -3.436 1.00 0.00 LIG
280ATOM 6953 H12 LIG 1 0.809 -13.620 -5.518 1.00 0.00 LIG
281ATOM 6954 H13 LIG 1 -0.360 -14.883 -5.163 1.00 0.00 LIG
282ATOM 6955 H14 LIG 1 -1.463 -6.526 -1.838 1.00 0.00 LIG
283ATOM 6956 H15 LIG 1 -2.385 -7.972 -1.441 1.00 0.00 LIG
284ATOM 6957 H16 LIG 1 1.027 -15.968 -3.590 1.00 0.00 LIG
285ATOM 6958 H17 LIG 1 2.122 -14.635 -3.436 1.00 0.00 LIG
286ATOM 6959 H18 LIG 1 -3.302 -8.146 -3.640 1.00 0.00 LIG
287ATOM 6960 H19 LIG 1 -2.310 -6.828 -4.255 1.00 0.00 LIG
288ATOM 6961 H20 LIG 1 1.824 -16.542 -5.763 1.00 0.00 LIG
289ATOM 6962 H21 LIG 1 3.198 -16.349 -4.700 1.00 0.00 LIG
290ATOM 6963 H22 LIG 1 -4.319 -6.469 -1.984 1.00 0.00 LIG
291ATOM 6964 H23 LIG 1 -4.735 -6.265 -3.689 1.00 0.00 LIG
292ATOM 6965 H24 LIG 1 2.281 -14.560 -6.964 1.00 0.00 LIG
293ATOM 6966 H25 LIG 1 3.792 -15.406 -6.773 1.00 0.00 LIG
294ATOM 6967 H26 LIG 1 -2.810 -4.640 -3.883 1.00 0.00 LIG
295ATOM 6968 H27 LIG 1 -2.653 -4.682 -2.131 1.00 0.00 LIG
296ATOM 6969 H28 LIG 1 2.916 -12.836 -5.432 1.00 0.00 LIG
297ATOM 6970 H29 LIG 1 4.284 -13.140 -6.480 1.00 0.00 LIG
298ATOM 6971 H30 LIG 1 -5.024 -3.890 -1.912 1.00 0.00 LIG
299ATOM 6972 H31 LIG 1 -5.179 -3.946 -3.682 1.00 0.00 LIG
300ATOM 6973 H32 LIG 1 5.065 -14.779 -4.541 1.00 0.00 LIG
301ATOM 6974 H33 LIG 1 3.964 -13.809 -3.560 1.00 0.00 LIG
302ATOM 6975 H34 LIG 1 5.301 -13.028 -4.387 1.00 0.00 LIG
303ATOM 6976 H35 LIG 1 -4.343 -0.650 -3.544 1.00 0.00 LIG
304TER
305REMARK Energy: -59.6338
306REMARK SimpleFitness: -59.6338
307REMARK FullFitness: -1958.5831
308REMARK InterFull: -42.1662
309REMARK IntraFull: -30.7731
310REMARK solvFull: -2225.69
311REMARK surfFull: 340.046
312REMARK extraFull: 0.0
313REMARK deltaGcompsolvpol: -2225.69
314REMARK deltaGcompsolvnonpol: 340.046
315REMARK deltaGprotsolvpol: -2238.93
316REMARK deltaGprotsolvnonpol: 342.183
317REMARK deltaGligsolvpol: -5.22193
318REMARK deltaGligsolvnonpol: 8.44828
319REMARK deltaGvdw: -42.1662
320REMARK deltaGelec: 0.0
321REMARK deltaG: -7.850423
322REMARK Cluster: 0
323REMARK ClusterRank: 4
324ATOM 6921 O LIG 1 -4.809 -1.575 -3.629 1.00 0.00 LIG
325ATOM 6922 O1 LIG 1 -2.909 -2.038 -2.485 1.00 0.00 LIG
326ATOM 6923 C LIG 1 0.086 -11.258 -2.438 1.00 0.00 LIG
327ATOM 6924 C1 LIG 1 0.932 -10.060 -2.061 1.00 0.00 LIG
328ATOM 6925 C2 LIG 1 0.851 -12.332 -3.161 1.00 0.00 LIG
329ATOM 6926 C3 LIG 1 0.066 -8.882 -1.636 1.00 0.00 LIG
330ATOM 6927 C4 LIG 1 -0.149 -13.376 -3.633 1.00 0.00 LIG
331ATOM 6928 C5 LIG 1 -0.748 -8.301 -2.779 1.00 0.00 LIG
332ATOM 6929 C6 LIG 1 0.427 -14.256 -4.720 1.00 0.00 LIG
333ATOM 6930 C7 LIG 1 -1.870 -7.438 -2.253 1.00 0.00 LIG
334ATOM 6931 C8 LIG 1 1.505 -15.158 -4.149 1.00 0.00 LIG
335ATOM 6932 C9 LIG 1 -2.845 -7.185 -3.378 1.00 0.00 LIG
336ATOM 6933 C10 LIG 1 2.398 -15.794 -5.201 1.00 0.00 LIG
337ATOM 6934 C11 LIG 1 -3.930 -6.209 -2.977 1.00 0.00 LIG
338ATOM 6935 C12 LIG 1 3.027 -14.848 -6.220 1.00 0.00 LIG
339ATOM 6936 C13 LIG 1 -3.390 -4.798 -2.980 1.00 0.00 LIG
340ATOM 6937 C14 LIG 1 3.676 -13.580 -5.683 1.00 0.00 LIG
341ATOM 6938 C15 LIG 1 -4.522 -3.798 -2.886 1.00 0.00 LIG
342ATOM 6939 C16 LIG 1 4.555 -13.819 -4.479 1.00 0.00 LIG
343ATOM 6940 C17 LIG 1 -3.954 -2.410 -2.996 1.00 0.00 LIG
344ATOM 6941 H LIG 1 -0.737 -10.959 -3.086 1.00 0.00 LIG
345ATOM 6942 H1 LIG 1 -0.354 -11.686 -1.537 1.00 0.00 LIG
346ATOM 6943 H2 LIG 1 1.575 -9.766 -2.886 1.00 0.00 LIG
347ATOM 6944 H3 LIG 1 1.587 -10.356 -1.242 1.00 0.00 LIG
348ATOM 6945 H4 LIG 1 1.600 -12.771 -2.498 1.00 0.00 LIG
349ATOM 6946 H5 LIG 1 1.373 -11.904 -4.018 1.00 0.00 LIG
350ATOM 6947 H6 LIG 1 0.697 -8.096 -1.211 1.00 0.00 LIG
351ATOM 6948 H7 LIG 1 -0.615 -9.201 -0.849 1.00 0.00 LIG
352ATOM 6949 H8 LIG 1 -1.032 -12.873 -4.038 1.00 0.00 LIG
353ATOM 6950 H9 LIG 1 -0.480 -13.982 -2.786 1.00 0.00 LIG
354ATOM 6951 H10 LIG 1 -1.191 -9.082 -3.396 1.00 0.00 LIG
355ATOM 6952 H11 LIG 1 -0.100 -7.713 -3.436 1.00 0.00 LIG
356ATOM 6953 H12 LIG 1 0.807 -13.612 -5.513 1.00 0.00 LIG
357ATOM 6954 H13 LIG 1 -0.363 -14.874 -5.156 1.00 0.00 LIG
358ATOM 6955 H14 LIG 1 -1.473 -6.506 -1.848 1.00 0.00 LIG
359ATOM 6956 H15 LIG 1 -2.393 -7.952 -1.444 1.00 0.00 LIG
360ATOM 6957 H16 LIG 1 1.024 -15.953 -3.576 1.00 0.00 LIG
361ATOM 6958 H17 LIG 1 2.121 -14.621 -3.432 1.00 0.00 LIG
362ATOM 6959 H18 LIG 1 -3.302 -8.139 -3.647 1.00 0.00 LIG
363ATOM 6960 H19 LIG 1 -2.317 -6.816 -4.262 1.00 0.00 LIG
364ATOM 6961 H20 LIG 1 1.816 -16.540 -5.749 1.00 0.00 LIG
365ATOM 6962 H21 LIG 1 3.191 -16.345 -4.688 1.00 0.00 LIG
366ATOM 6963 H22 LIG 1 -4.325 -6.462 -1.991 1.00 0.00 LIG
367ATOM 6964 H23 LIG 1 -4.752 -6.276 -3.695 1.00 0.00 LIG
368ATOM 6965 H24 LIG 1 2.274 -14.562 -6.958 1.00 0.00 LIG
369ATOM 6966 H25 LIG 1 3.784 -15.413 -6.768 1.00 0.00 LIG
370ATOM 6967 H26 LIG 1 -2.841 -4.633 -3.910 1.00 0.00 LIG
371ATOM 6968 H27 LIG 1 -2.681 -4.658 -2.158 1.00 0.00 LIG
372ATOM 6969 H28 LIG 1 2.917 -12.836 -5.433 1.00 0.00 LIG
373ATOM 6970 H29 LIG 1 4.282 -13.147 -6.483 1.00 0.00 LIG
374ATOM 6971 H30 LIG 1 -5.057 -3.891 -1.937 1.00 0.00 LIG
375ATOM 6972 H31 LIG 1 -5.225 -3.976 -3.706 1.00 0.00 LIG
376ATOM 6973 H32 LIG 1 5.064 -14.782 -4.542 1.00 0.00 LIG
377ATOM 6974 H33 LIG 1 3.968 -13.807 -3.561 1.00 0.00 LIG
378ATOM 6975 H34 LIG 1 5.305 -13.031 -4.393 1.00 0.00 LIG
379ATOM 6976 H35 LIG 1 -4.459 -0.660 -3.598 1.00 0.00 LIG
380TER
381REMARK Energy: -54.4464
382REMARK SimpleFitness: -54.4464
383REMARK FullFitness: -1954.6741
384REMARK InterFull: -39.3744
385REMARK IntraFull: -27.9438
386REMARK solvFull: -2227.41
387REMARK surfFull: 340.054
388REMARK extraFull: 0.0
389REMARK deltaGcompsolvpol: -2227.41
390REMARK deltaGcompsolvnonpol: 340.054
391REMARK deltaGprotsolvpol: -2238.93
392REMARK deltaGprotsolvnonpol: 342.183
393REMARK deltaGligsolvpol: -5.29074
394REMARK deltaGligsolvnonpol: 8.18084
395REMARK deltaGvdw: -39.3744
396REMARK deltaGelec: 0.0
397REMARK deltaG: -7.6613135
398REMARK Cluster: 0
399REMARK ClusterRank: 5
400ATOM 6921 O LIG 1 -4.796 -1.611 -3.659 1.00 0.00 LIG
401ATOM 6922 O1 LIG 1 -2.841 -0.511 -3.860 1.00 0.00 LIG
402ATOM 6923 C LIG 1 -0.043 -9.768 -1.668 1.00 0.00 LIG
403ATOM 6924 C1 LIG 1 0.125 -8.459 -2.389 1.00 0.00 LIG
404ATOM 6925 C2 LIG 1 0.376 -10.981 -2.473 1.00 0.00 LIG
405ATOM 6926 C3 LIG 1 -1.094 -8.142 -3.227 1.00 0.00 LIG
406ATOM 6927 C4 LIG 1 1.887 -11.143 -2.467 1.00 0.00 LIG
407ATOM 6928 C5 LIG 1 -2.125 -7.455 -2.367 1.00 0.00 LIG
408ATOM 6929 C6 LIG 1 2.353 -12.150 -1.431 1.00 0.00 LIG
409ATOM 6930 C7 LIG 1 -3.308 -7.043 -3.210 1.00 0.00 LIG
410ATOM 6931 C8 LIG 1 2.011 -13.594 -1.766 1.00 0.00 LIG
411ATOM 6932 C9 LIG 1 -4.022 -5.887 -2.555 1.00 0.00 LIG
412ATOM 6933 C10 LIG 1 2.659 -14.077 -3.052 1.00 0.00 LIG
413ATOM 6934 C11 LIG 1 -3.302 -4.595 -2.864 1.00 0.00 LIG
414ATOM 6935 C12 LIG 1 1.620 -14.256 -4.142 1.00 0.00 LIG
415ATOM 6936 C13 LIG 1 -3.789 -3.516 -1.934 1.00 0.00 LIG
416ATOM 6937 C14 LIG 1 2.264 -14.488 -5.495 1.00 0.00 LIG
417ATOM 6938 C15 LIG 1 -3.026 -2.223 -2.181 1.00 0.00 LIG
418ATOM 6939 C16 LIG 1 3.028 -15.792 -5.537 1.00 0.00 LIG
419ATOM 6940 C17 LIG 1 -3.489 -1.421 -3.369 1.00 0.00 LIG
420ATOM 6941 H LIG 1 -1.097 -9.874 -1.408 1.00 0.00 LIG
421ATOM 6942 H1 LIG 1 0.537 -9.741 -0.743 1.00 0.00 LIG
422ATOM 6943 H2 LIG 1 1.011 -8.494 -3.018 1.00 0.00 LIG
423ATOM 6944 H3 LIG 1 0.275 -7.668 -1.651 1.00 0.00 LIG
424ATOM 6945 H4 LIG 1 0.009 -10.886 -3.496 1.00 0.00 LIG
425ATOM 6946 H5 LIG 1 -0.098 -11.867 -2.046 1.00 0.00 LIG
426ATOM 6947 H6 LIG 1 -1.510 -9.046 -3.681 1.00 0.00 LIG
427ATOM 6948 H7 LIG 1 -0.805 -7.467 -4.037 1.00 0.00 LIG
428ATOM 6949 H8 LIG 1 2.364 -10.181 -2.264 1.00 0.00 LIG
429ATOM 6950 H9 LIG 1 2.222 -11.455 -3.458 1.00 0.00 LIG
430ATOM 6951 H10 LIG 1 -1.666 -6.588 -1.888 1.00 0.00 LIG
431ATOM 6952 H11 LIG 1 -2.463 -8.117 -1.567 1.00 0.00 LIG
432ATOM 6953 H12 LIG 1 1.917 -11.897 -0.460 1.00 0.00 LIG
433ATOM 6954 H13 LIG 1 3.438 -12.065 -1.328 1.00 0.00 LIG
434ATOM 6955 H14 LIG 1 -3.985 -7.896 -3.291 1.00 0.00 LIG
435ATOM 6956 H15 LIG 1 -2.989 -6.763 -4.218 1.00 0.00 LIG
436ATOM 6957 H16 LIG 1 0.929 -13.745 -1.801 1.00 0.00 LIG
437ATOM 6958 H17 LIG 1 2.393 -14.205 -0.948 1.00 0.00 LIG
438ATOM 6959 H18 LIG 1 -4.062 -6.046 -1.475 1.00 0.00 LIG
439ATOM 6960 H19 LIG 1 -5.049 -5.822 -2.925 1.00 0.00 LIG
440ATOM 6961 H20 LIG 1 3.140 -15.040 -2.858 1.00 0.00 LIG
441ATOM 6962 H21 LIG 1 3.440 -13.384 -3.376 1.00 0.00 LIG
442ATOM 6963 H22 LIG 1 -3.469 -4.312 -3.907 1.00 0.00 LIG
443ATOM 6964 H23 LIG 1 -2.226 -4.710 -2.724 1.00 0.00 LIG
444ATOM 6965 H24 LIG 1 0.993 -13.364 -4.203 1.00 0.00 LIG
445ATOM 6966 H25 LIG 1 0.965 -15.095 -3.891 1.00 0.00 LIG
446ATOM 6967 H26 LIG 1 -3.599 -3.839 -0.907 1.00 0.00 LIG
447ATOM 6968 H27 LIG 1 -4.871 -3.397 -2.031 1.00 0.00 LIG
448ATOM 6969 H28 LIG 1 2.936 -13.660 -5.736 1.00 0.00 LIG
449ATOM 6970 H29 LIG 1 1.483 -14.512 -6.259 1.00 0.00 LIG
450ATOM 6971 H30 LIG 1 -1.972 -2.454 -2.318 1.00 0.00 LIG
451ATOM 6972 H31 LIG 1 -3.101 -1.573 -1.311 1.00 0.00 LIG
452ATOM 6973 H32 LIG 1 2.389 -16.621 -5.224 1.00 0.00 LIG
453ATOM 6974 H33 LIG 1 3.903 -15.762 -4.882 1.00 0.00 LIG
454ATOM 6975 H34 LIG 1 3.374 -15.986 -6.555 1.00 0.00 LIG
455ATOM 6976 H35 LIG 1 -5.084 -0.955 -4.327 1.00 0.00 LIG
456TER
457REMARK Energy: -52.2552
458REMARK SimpleFitness: -52.2552
459REMARK FullFitness: -1950.6167
460REMARK InterFull: -37.2907
461REMARK IntraFull: -27.8489
462REMARK solvFull: -2225.59
463REMARK surfFull: 340.113
464REMARK extraFull: 0.0
465REMARK deltaGcompsolvpol: -2225.59
466REMARK deltaGcompsolvnonpol: 340.113
467REMARK deltaGprotsolvpol: -2238.93
468REMARK deltaGprotsolvnonpol: 342.183
469REMARK deltaGligsolvpol: -5.32182
470REMARK deltaGligsolvnonpol: 8.55388
471REMARK deltaGvdw: -37.2907
472REMARK deltaGelec: 0.0
473REMARK deltaG: -7.380626
474REMARK Cluster: 0
475REMARK ClusterRank: 6
476ATOM 6921 O LIG 1 -4.115 -4.515 -5.028 1.00 0.00 LIG
477ATOM 6922 O1 LIG 1 -4.752 -2.820 -3.676 1.00 0.00 LIG
478ATOM 6923 C LIG 1 0.494 -11.788 -2.060 1.00 0.00 LIG
479ATOM 6924 C1 LIG 1 1.078 -10.390 -2.120 1.00 0.00 LIG
480ATOM 6925 C2 LIG 1 0.178 -12.338 -3.438 1.00 0.00 LIG
481ATOM 6926 C3 LIG 1 0.102 -9.220 -1.995 1.00 0.00 LIG
482ATOM 6927 C4 LIG 1 -0.213 -13.791 -3.329 1.00 0.00 LIG
483ATOM 6928 C5 LIG 1 -1.139 -9.305 -2.872 1.00 0.00 LIG
484ATOM 6929 C6 LIG 1 0.973 -14.689 -3.583 1.00 0.00 LIG
485ATOM 6930 C7 LIG 1 -1.700 -7.952 -3.231 1.00 0.00 LIG
486ATOM 6931 C8 LIG 1 1.197 -14.824 -5.073 1.00 0.00 LIG
487ATOM 6932 C9 LIG 1 -2.242 -7.296 -1.987 1.00 0.00 LIG
488ATOM 6933 C10 LIG 1 2.402 -15.692 -5.396 1.00 0.00 LIG
489ATOM 6934 C11 LIG 1 -3.003 -6.024 -2.277 1.00 0.00 LIG
490ATOM 6935 C12 LIG 1 3.702 -15.243 -4.741 1.00 0.00 LIG
491ATOM 6936 C13 LIG 1 -4.321 -6.333 -2.954 1.00 0.00 LIG
492ATOM 6937 C14 LIG 1 4.025 -13.766 -4.907 1.00 0.00 LIG
493ATOM 6938 C15 LIG 1 -5.191 -5.089 -3.011 1.00 0.00 LIG
494ATOM 6939 C16 LIG 1 3.971 -13.333 -6.351 1.00 0.00 LIG
495ATOM 6940 C17 LIG 1 -4.586 -4.014 -3.863 1.00 0.00 LIG
496ATOM 6941 H LIG 1 -0.391 -11.816 -1.428 1.00 0.00 LIG
497ATOM 6942 H1 LIG 1 1.234 -12.446 -1.596 1.00 0.00 LIG
498ATOM 6943 H2 LIG 1 1.665 -10.292 -3.028 1.00 0.00 LIG
499ATOM 6944 H3 LIG 1 1.796 -10.302 -1.308 1.00 0.00 LIG
500ATOM 6945 H4 LIG 1 1.035 -12.205 -4.103 1.00 0.00 LIG
501ATOM 6946 H5 LIG 1 -0.662 -11.798 -3.873 1.00 0.00 LIG
502ATOM 6947 H6 LIG 1 0.646 -8.301 -2.230 1.00 0.00 LIG
503ATOM 6948 H7 LIG 1 -0.212 -9.131 -0.953 1.00 0.00 LIG
504ATOM 6949 H8 LIG 1 -0.995 -14.015 -4.061 1.00 0.00 LIG
505ATOM 6950 H9 LIG 1 -0.620 -13.985 -2.333 1.00 0.00 LIG
506ATOM 6951 H10 LIG 1 -1.909 -9.864 -2.345 1.00 0.00 LIG
507ATOM 6952 H11 LIG 1 -0.929 -9.826 -3.802 1.00 0.00 LIG
508ATOM 6953 H12 LIG 1 0.781 -15.683 -3.186 1.00 0.00 LIG
509ATOM 6954 H13 LIG 1 1.847 -14.290 -3.064 1.00 0.00 LIG
510ATOM 6955 H14 LIG 1 -2.491 -8.090 -3.971 1.00 0.00 LIG
511ATOM 6956 H15 LIG 1 -0.925 -7.328 -3.684 1.00 0.00 LIG
512ATOM 6957 H16 LIG 1 1.302 -13.838 -5.527 1.00 0.00 LIG
513ATOM 6958 H17 LIG 1 0.309 -15.273 -5.527 1.00 0.00 LIG
514ATOM 6959 H18 LIG 1 -1.402 -7.059 -1.332 1.00 0.00 LIG
515ATOM 6960 H19 LIG 1 -2.895 -7.993 -1.456 1.00 0.00 LIG
516ATOM 6961 H20 LIG 1 2.530 -15.723 -6.482 1.00 0.00 LIG
517ATOM 6962 H21 LIG 1 2.194 -16.718 -5.081 1.00 0.00 LIG
518ATOM 6963 H22 LIG 1 -2.398 -5.359 -2.895 1.00 0.00 LIG
519ATOM 6964 H23 LIG 1 -3.202 -5.505 -1.336 1.00 0.00 LIG
520ATOM 6965 H24 LIG 1 4.517 -15.835 -5.165 1.00 0.00 LIG
521ATOM 6966 H25 LIG 1 3.678 -15.479 -3.674 1.00 0.00 LIG
522ATOM 6967 H26 LIG 1 -4.842 -7.111 -2.392 1.00 0.00 LIG
523ATOM 6968 H27 LIG 1 -4.144 -6.730 -3.955 1.00 0.00 LIG
524ATOM 6969 H28 LIG 1 5.028 -13.580 -4.514 1.00 0.00 LIG
525ATOM 6970 H29 LIG 1 3.339 -13.151 -4.320 1.00 0.00 LIG
526ATOM 6971 H30 LIG 1 -5.310 -4.682 -2.003 1.00 0.00 LIG
527ATOM 6972 H31 LIG 1 -6.179 -5.331 -3.411 1.00 0.00 LIG
528ATOM 6973 H32 LIG 1 2.956 -13.366 -6.750 1.00 0.00 LIG
529ATOM 6974 H33 LIG 1 4.596 -13.971 -6.978 1.00 0.00 LIG
530ATOM 6975 H34 LIG 1 4.318 -12.304 -6.449 1.00 0.00 LIG
531ATOM 6976 H35 LIG 1 -3.907 -3.766 -5.625 1.00 0.00 LIG
532TER
533REMARK Energy: -52.2579
534REMARK SimpleFitness: -52.2579
535REMARK FullFitness: -1950.6008
536REMARK InterFull: -37.2464
537REMARK IntraFull: -27.8684
538REMARK solvFull: -2225.6
539REMARK surfFull: 340.114
540REMARK extraFull: 0.0
541REMARK deltaGcompsolvpol: -2225.6
542REMARK deltaGcompsolvnonpol: 340.114
543REMARK deltaGprotsolvpol: -2238.93
544REMARK deltaGprotsolvnonpol: 342.183
545REMARK deltaGligsolvpol: -5.32319
546REMARK deltaGligsolvnonpol: 8.55652
547REMARK deltaGvdw: -37.2464
548REMARK deltaGelec: 0.0
549REMARK deltaG: -7.377118
550REMARK Cluster: 0
551REMARK ClusterRank: 7
552ATOM 6921 O LIG 1 -4.147 -4.536 -5.046 1.00 0.00 LIG
553ATOM 6922 O1 LIG 1 -4.764 -2.833 -3.695 1.00 0.00 LIG
554ATOM 6923 C LIG 1 0.495 -11.787 -2.058 1.00 0.00 LIG
555ATOM 6924 C1 LIG 1 1.077 -10.389 -2.119 1.00 0.00 LIG
556ATOM 6925 C2 LIG 1 0.175 -12.337 -3.435 1.00 0.00 LIG
557ATOM 6926 C3 LIG 1 0.101 -9.219 -1.994 1.00 0.00 LIG
558ATOM 6927 C4 LIG 1 -0.211 -13.792 -3.324 1.00 0.00 LIG
559ATOM 6928 C5 LIG 1 -1.139 -9.304 -2.871 1.00 0.00 LIG
560ATOM 6929 C6 LIG 1 0.980 -14.685 -3.570 1.00 0.00 LIG
561ATOM 6930 C7 LIG 1 -1.698 -7.951 -3.233 1.00 0.00 LIG
562ATOM 6931 C8 LIG 1 1.207 -14.827 -5.059 1.00 0.00 LIG
563ATOM 6932 C9 LIG 1 -2.236 -7.289 -1.990 1.00 0.00 LIG
564ATOM 6933 C10 LIG 1 2.418 -15.689 -5.376 1.00 0.00 LIG
565ATOM 6934 C11 LIG 1 -3.002 -6.021 -2.284 1.00 0.00 LIG
566ATOM 6935 C12 LIG 1 3.716 -15.226 -4.724 1.00 0.00 LIG
567ATOM 6936 C13 LIG 1 -4.323 -6.338 -2.952 1.00 0.00 LIG
568ATOM 6937 C14 LIG 1 4.027 -13.747 -4.899 1.00 0.00 LIG
569ATOM 6938 C15 LIG 1 -5.197 -5.098 -3.012 1.00 0.00 LIG
570ATOM 6939 C16 LIG 1 3.970 -13.323 -6.346 1.00 0.00 LIG
571ATOM 6940 C17 LIG 1 -4.602 -4.029 -3.877 1.00 0.00 LIG
572ATOM 6941 H LIG 1 -0.389 -11.816 -1.423 1.00 0.00 LIG
573ATOM 6942 H1 LIG 1 1.236 -12.444 -1.595 1.00 0.00 LIG
574ATOM 6943 H2 LIG 1 1.664 -10.291 -3.027 1.00 0.00 LIG
575ATOM 6944 H3 LIG 1 1.796 -10.300 -1.307 1.00 0.00 LIG
576ATOM 6945 H4 LIG 1 1.029 -12.202 -4.103 1.00 0.00 LIG
577ATOM 6946 H5 LIG 1 -0.669 -11.801 -3.866 1.00 0.00 LIG
578ATOM 6947 H6 LIG 1 0.646 -8.300 -2.229 1.00 0.00 LIG
579ATOM 6948 H7 LIG 1 -0.213 -9.130 -0.952 1.00 0.00 LIG
580ATOM 6949 H8 LIG 1 -0.988 -14.021 -4.058 1.00 0.00 LIG
581ATOM 6950 H9 LIG 1 -0.621 -13.985 -2.330 1.00 0.00 LIG
582ATOM 6951 H10 LIG 1 -1.910 -9.862 -2.344 1.00 0.00 LIG
583ATOM 6952 H11 LIG 1 -0.929 -9.827 -3.800 1.00 0.00 LIG
584ATOM 6953 H12 LIG 1 0.793 -15.678 -3.169 1.00 0.00 LIG
585ATOM 6954 H13 LIG 1 1.852 -14.279 -3.053 1.00 0.00 LIG
586ATOM 6955 H14 LIG 1 -2.491 -8.090 -3.971 1.00 0.00 LIG
587ATOM 6956 H15 LIG 1 -0.924 -7.330 -3.690 1.00 0.00 LIG
588ATOM 6957 H16 LIG 1 1.307 -13.843 -5.519 1.00 0.00 LIG
589ATOM 6958 H17 LIG 1 0.324 -15.285 -5.512 1.00 0.00 LIG
590ATOM 6959 H18 LIG 1 -1.395 -7.047 -1.339 1.00 0.00 LIG
591ATOM 6960 H19 LIG 1 -2.885 -7.986 -1.453 1.00 0.00 LIG
592ATOM 6961 H20 LIG 1 2.547 -15.728 -6.461 1.00 0.00 LIG
593ATOM 6962 H21 LIG 1 2.218 -16.714 -5.052 1.00 0.00 LIG
594ATOM 6963 H22 LIG 1 -2.403 -5.358 -2.910 1.00 0.00 LIG
595ATOM 6964 H23 LIG 1 -3.198 -5.497 -1.345 1.00 0.00 LIG
596ATOM 6965 H24 LIG 1 4.535 -15.815 -5.144 1.00 0.00 LIG
597ATOM 6966 H25 LIG 1 3.693 -15.455 -3.655 1.00 0.00 LIG
598ATOM 6967 H26 LIG 1 -4.838 -7.115 -2.383 1.00 0.00 LIG
599ATOM 6968 H27 LIG 1 -4.150 -6.741 -3.952 1.00 0.00 LIG
600ATOM 6969 H28 LIG 1 5.028 -13.550 -4.508 1.00 0.00 LIG
601ATOM 6970 H29 LIG 1 3.336 -13.134 -4.317 1.00 0.00 LIG
602ATOM 6971 H30 LIG 1 -5.309 -4.683 -2.007 1.00 0.00 LIG
603ATOM 6972 H31 LIG 1 -6.188 -5.345 -3.402 1.00 0.00 LIG
604ATOM 6973 H32 LIG 1 2.957 -13.374 -6.748 1.00 0.00 LIG
605ATOM 6974 H33 LIG 1 4.606 -13.954 -6.968 1.00 0.00 LIG
606ATOM 6975 H34 LIG 1 4.302 -12.289 -6.448 1.00 0.00 LIG
607ATOM 6976 H35 LIG 1 -3.945 -3.792 -5.651 1.00 0.00 LIG
608TER
609REMARK Energy: -52.3801
610REMARK SimpleFitness: -52.3801
611REMARK FullFitness: -1948.5531
612REMARK InterFull: -42.4433
613REMARK IntraFull: -21.6948
614REMARK solvFull: -2224.64
615REMARK surfFull: 340.225
616REMARK extraFull: 0.0
617REMARK deltaGcompsolvpol: -2224.64
618REMARK deltaGcompsolvnonpol: 340.225
619REMARK deltaGprotsolvpol: -2238.93
620REMARK deltaGprotsolvnonpol: 342.183
621REMARK deltaGligsolvpol: -8.59101
622REMARK deltaGligsolvnonpol: 8.35729
623REMARK deltaGvdw: -42.4433
624REMARK deltaGelec: 0.0
625REMARK deltaG: -7.580643
626REMARK Cluster: 0
627REMARK ClusterRank: 8
628ATOM 6921 O LIG 1 -2.988 -2.398 -2.146 1.00 0.00 LIG
629ATOM 6922 O1 LIG 1 -4.593 -3.155 -3.569 1.00 0.00 LIG
630ATOM 6923 C LIG 1 1.142 -10.714 -1.522 1.00 0.00 LIG
631ATOM 6924 C1 LIG 1 0.077 -10.848 -2.576 1.00 0.00 LIG
632ATOM 6925 C2 LIG 1 1.527 -12.068 -0.950 1.00 0.00 LIG
633ATOM 6926 C3 LIG 1 -0.976 -9.747 -2.529 1.00 0.00 LIG
634ATOM 6927 C4 LIG 1 2.425 -12.879 -1.855 1.00 0.00 LIG
635ATOM 6928 C5 LIG 1 -0.493 -8.315 -2.498 1.00 0.00 LIG
636ATOM 6929 C6 LIG 1 1.630 -13.891 -2.653 1.00 0.00 LIG
637ATOM 6930 C7 LIG 1 -1.698 -7.396 -2.378 1.00 0.00 LIG
638ATOM 6931 C8 LIG 1 2.527 -14.975 -3.220 1.00 0.00 LIG
639ATOM 6932 C9 LIG 1 -2.572 -7.433 -3.615 1.00 0.00 LIG
640ATOM 6933 C10 LIG 1 3.599 -14.456 -4.169 1.00 0.00 LIG
641ATOM 6934 C11 LIG 1 -3.382 -6.159 -3.808 1.00 0.00 LIG
642ATOM 6935 C12 LIG 1 3.043 -13.826 -5.433 1.00 0.00 LIG
643ATOM 6936 C13 LIG 1 -4.261 -5.809 -2.621 1.00 0.00 LIG
644ATOM 6937 C14 LIG 1 3.134 -14.777 -6.603 1.00 0.00 LIG
645ATOM 6938 C15 LIG 1 -3.722 -4.616 -1.840 1.00 0.00 LIG
646ATOM 6939 C16 LIG 1 2.119 -15.896 -6.526 1.00 0.00 LIG
647ATOM 6940 C17 LIG 1 -3.822 -3.345 -2.641 1.00 0.00 LIG
648ATOM 6941 H LIG 1 0.754 -10.103 -0.706 1.00 0.00 LIG
649ATOM 6942 H1 LIG 1 2.018 -10.201 -1.929 1.00 0.00 LIG
650ATOM 6943 H2 LIG 1 -0.429 -11.805 -2.441 1.00 0.00 LIG
651ATOM 6944 H3 LIG 1 0.544 -10.914 -3.554 1.00 0.00 LIG
652ATOM 6945 H4 LIG 1 0.629 -12.637 -0.695 1.00 0.00 LIG
653ATOM 6946 H5 LIG 1 2.070 -11.900 -0.019 1.00 0.00 LIG
654ATOM 6947 H6 LIG 1 -1.581 -9.892 -1.631 1.00 0.00 LIG
655ATOM 6948 H7 LIG 1 -1.643 -9.902 -3.380 1.00 0.00 LIG
656ATOM 6949 H8 LIG 1 3.130 -13.427 -1.225 1.00 0.00 LIG
657ATOM 6950 H9 LIG 1 3.005 -12.222 -2.509 1.00 0.00 LIG
658ATOM 6951 H10 LIG 1 0.075 -8.071 -3.396 1.00 0.00 LIG
659ATOM 6952 H11 LIG 1 0.160 -8.152 -1.637 1.00 0.00 LIG
660ATOM 6953 H12 LIG 1 1.071 -13.391 -3.445 1.00 0.00 LIG
661ATOM 6954 H13 LIG 1 0.894 -14.361 -1.998 1.00 0.00 LIG
662ATOM 6955 H14 LIG 1 -1.362 -6.375 -2.219 1.00 0.00 LIG
663ATOM 6956 H15 LIG 1 -2.289 -7.674 -1.502 1.00 0.00 LIG
664ATOM 6957 H16 LIG 1 1.905 -15.715 -3.727 1.00 0.00 LIG
665ATOM 6958 H17 LIG 1 3.018 -15.490 -2.390 1.00 0.00 LIG
666ATOM 6959 H18 LIG 1 -3.250 -8.287 -3.547 1.00 0.00 LIG
667ATOM 6960 H19 LIG 1 -1.949 -7.582 -4.501 1.00 0.00 LIG
668ATOM 6961 H20 LIG 1 4.272 -15.277 -4.431 1.00 0.00 LIG
669ATOM 6962 H21 LIG 1 4.212 -13.713 -3.658 1.00 0.00 LIG
670ATOM 6963 H22 LIG 1 -4.018 -6.292 -4.687 1.00 0.00 LIG
671ATOM 6964 H23 LIG 1 -2.717 -5.327 -4.036 1.00 0.00 LIG
672ATOM 6965 H24 LIG 1 3.652 -12.950 -5.672 1.00 0.00 LIG
673ATOM 6966 H25 LIG 1 2.015 -13.481 -5.311 1.00 0.00 LIG
674ATOM 6967 H26 LIG 1 -4.350 -6.674 -1.960 1.00 0.00 LIG
675ATOM 6968 H27 LIG 1 -5.268 -5.581 -2.983 1.00 0.00 LIG
676ATOM 6969 H28 LIG 1 4.139 -15.198 -6.661 1.00 0.00 LIG
677ATOM 6970 H29 LIG 1 2.968 -14.211 -7.520 1.00 0.00 LIG
678ATOM 6971 H30 LIG 1 -2.677 -4.789 -1.573 1.00 0.00 LIG
679ATOM 6972 H31 LIG 1 -4.302 -4.479 -0.923 1.00 0.00 LIG
680ATOM 6973 H32 LIG 1 1.115 -15.491 -6.376 1.00 0.00 LIG
681ATOM 6974 H33 LIG 1 2.348 -16.577 -5.704 1.00 0.00 LIG
682ATOM 6975 H34 LIG 1 2.126 -16.473 -7.454 1.00 0.00 LIG
683ATOM 6976 H35 LIG 1 -2.468 -2.736 -1.388 1.00 0.00 LIG
684TER
685REMARK Energy: -47.9464
686REMARK SimpleFitness: -47.9464
687REMARK FullFitness: -1947.9966
688REMARK InterFull: -45.9977
689REMARK IntraFull: -20.81
690REMARK solvFull: -2221.42
691REMARK surfFull: 340.231
692REMARK extraFull: 0.0
693REMARK deltaGcompsolvpol: -2221.42
694REMARK deltaGcompsolvnonpol: 340.231
695REMARK deltaGprotsolvpol: -2238.93
696REMARK deltaGprotsolvnonpol: 342.183
697REMARK deltaGligsolvpol: -5.30566
698REMARK deltaGligsolvnonpol: 8.65677
699REMARK deltaGvdw: -45.9977
700REMARK deltaGelec: 0.0
701REMARK deltaG: -7.9486556
702REMARK Cluster: 0
703REMARK ClusterRank: 9
704ATOM 6921 O LIG 1 -4.042 -3.627 -3.654 1.00 0.00 LIG
705ATOM 6922 O1 LIG 1 -4.084 -5.252 -5.235 1.00 0.00 LIG
706ATOM 6923 C LIG 1 0.147 -12.282 -3.498 1.00 0.00 LIG
707ATOM 6924 C1 LIG 1 0.547 -11.903 -2.082 1.00 0.00 LIG
708ATOM 6925 C2 LIG 1 -0.163 -13.756 -3.618 1.00 0.00 LIG
709ATOM 6926 C3 LIG 1 1.271 -10.572 -2.069 1.00 0.00 LIG
710ATOM 6927 C4 LIG 1 1.115 -14.561 -3.498 1.00 0.00 LIG
711ATOM 6928 C5 LIG 1 0.434 -9.348 -1.722 1.00 0.00 LIG
712ATOM 6929 C6 LIG 1 1.153 -15.714 -4.484 1.00 0.00 LIG
713ATOM 6930 C7 LIG 1 -0.906 -9.222 -2.422 1.00 0.00 LIG
714ATOM 6931 C8 LIG 1 2.581 -16.095 -4.804 1.00 0.00 LIG
715ATOM 6932 C9 LIG 1 -1.390 -7.808 -2.236 1.00 0.00 LIG
716ATOM 6933 C10 LIG 1 3.058 -15.524 -6.134 1.00 0.00 LIG
717ATOM 6934 C11 LIG 1 -2.768 -7.573 -2.807 1.00 0.00 LIG
718ATOM 6935 C12 LIG 1 2.898 -14.024 -6.334 1.00 0.00 LIG
719ATOM 6936 C13 LIG 1 -3.275 -6.258 -2.251 1.00 0.00 LIG
720ATOM 6937 C14 LIG 1 4.095 -13.198 -5.917 1.00 0.00 LIG
721ATOM 6938 C15 LIG 1 -4.553 -5.815 -2.938 1.00 0.00 LIG
722ATOM 6939 C16 LIG 1 4.546 -13.409 -4.489 1.00 0.00 LIG
723ATOM 6940 C17 LIG 1 -4.256 -4.894 -4.082 1.00 0.00 LIG
724ATOM 6941 H LIG 1 0.955 -12.038 -4.192 1.00 0.00 LIG
725ATOM 6942 H1 LIG 1 -0.728 -11.702 -3.801 1.00 0.00 LIG
726ATOM 6943 H2 LIG 1 1.233 -12.653 -1.681 1.00 0.00 LIG
727ATOM 6944 H3 LIG 1 -0.323 -11.894 -1.426 1.00 0.00 LIG
728ATOM 6945 H4 LIG 1 -0.634 -13.940 -4.588 1.00 0.00 LIG
729ATOM 6946 H5 LIG 1 -0.866 -14.047 -2.836 1.00 0.00 LIG
730ATOM 6947 H6 LIG 1 1.766 -10.420 -3.025 1.00 0.00 LIG
731ATOM 6948 H7 LIG 1 2.077 -10.638 -1.336 1.00 0.00 LIG
732ATOM 6949 H8 LIG 1 1.240 -14.931 -2.479 1.00 0.00 LIG
733ATOM 6950 H9 LIG 1 1.956 -13.902 -3.687 1.00 0.00 LIG
734ATOM 6951 H10 LIG 1 1.032 -8.459 -1.935 1.00 0.00 LIG
735ATOM 6952 H11 LIG 1 0.260 -9.337 -0.645 1.00 0.00 LIG
736ATOM 6953 H12 LIG 1 0.605 -15.479 -5.400 1.00 0.00 LIG
737ATOM 6954 H13 LIG 1 0.676 -16.576 -4.025 1.00 0.00 LIG
738ATOM 6955 H14 LIG 1 -1.625 -9.906 -1.974 1.00 0.00 LIG
739ATOM 6956 H15 LIG 1 -0.833 -9.452 -3.485 1.00 0.00 LIG
740ATOM 6957 H16 LIG 1 2.643 -17.184 -4.877 1.00 0.00 LIG
741ATOM 6958 H17 LIG 1 3.237 -15.802 -3.983 1.00 0.00 LIG
742ATOM 6959 H18 LIG 1 -0.691 -7.134 -2.729 1.00 0.00 LIG
743ATOM 6960 H19 LIG 1 -1.382 -7.567 -1.172 1.00 0.00 LIG
744ATOM 6961 H20 LIG 1 2.490 -16.023 -6.924 1.00 0.00 LIG
745ATOM 6962 H21 LIG 1 4.105 -15.788 -6.280 1.00 0.00 LIG
746ATOM 6963 H22 LIG 1 -3.446 -8.384 -2.523 1.00 0.00 LIG
747ATOM 6964 H23 LIG 1 -2.719 -7.541 -3.899 1.00 0.00 LIG
748ATOM 6965 H24 LIG 1 1.993 -13.631 -5.873 1.00 0.00 LIG
749ATOM 6966 H25 LIG 1 2.780 -13.856 -7.404 1.00 0.00 LIG
750ATOM 6967 H26 LIG 1 -2.492 -5.497 -2.324 1.00 0.00 LIG
751ATOM 6968 H27 LIG 1 -3.485 -6.403 -1.189 1.00 0.00 LIG
752ATOM 6969 H28 LIG 1 3.849 -12.143 -6.061 1.00 0.00 LIG
753ATOM 6970 H29 LIG 1 4.924 -13.415 -6.591 1.00 0.00 LIG
754ATOM 6971 H30 LIG 1 -5.197 -5.277 -2.236 1.00 0.00 LIG
755ATOM 6972 H31 LIG 1 -5.125 -6.668 -3.312 1.00 0.00 LIG
756ATOM 6973 H32 LIG 1 4.798 -14.452 -4.294 1.00 0.00 LIG
757ATOM 6974 H33 LIG 1 3.781 -13.082 -3.783 1.00 0.00 LIG
758ATOM 6975 H34 LIG 1 5.447 -12.832 -4.280 1.00 0.00 LIG
759ATOM 6976 H35 LIG 1 -3.800 -3.049 -4.407 1.00 0.00 LIG
760TER
761REMARK Energy: -69.6942
762REMARK SimpleFitness: -69.6942
763REMARK FullFitness: -1969.1847
764REMARK InterFull: -44.4359
765REMARK IntraFull: -38.7068
766REMARK solvFull: -2225.1
767REMARK surfFull: 339.058
768REMARK extraFull: 0.0
769REMARK deltaGcompsolvpol: -2225.1
770REMARK deltaGcompsolvnonpol: 339.058
771REMARK deltaGprotsolvpol: -2238.93
772REMARK deltaGprotsolvnonpol: 342.183
773REMARK deltaGligsolvpol: -5.25197
774REMARK deltaGligsolvnonpol: 7.53838
775REMARK deltaGvdw: -44.4359
776REMARK deltaGelec: 0.0
777REMARK deltaG: -8.034586
778REMARK Cluster: 1
779REMARK ClusterRank: 0
780ATOM 6921 O LIG 1 1.128 -13.093 -1.411 1.00 0.00 LIG
781ATOM 6922 O1 LIG 1 2.766 -11.527 -1.384 1.00 0.00 LIG
782ATOM 6923 C LIG 1 -4.811 -3.602 -3.209 1.00 0.00 LIG
783ATOM 6924 C1 LIG 1 -3.977 -4.553 -2.375 1.00 0.00 LIG
784ATOM 6925 C2 LIG 1 -6.288 -3.957 -3.163 1.00 0.00 LIG
785ATOM 6926 C3 LIG 1 -3.739 -5.842 -3.132 1.00 0.00 LIG
786ATOM 6927 C4 LIG 1 -7.070 -3.263 -4.266 1.00 0.00 LIG
787ATOM 6928 C5 LIG 1 -2.808 -6.747 -2.359 1.00 0.00 LIG
788ATOM 6929 C6 LIG 1 -7.000 -1.754 -4.161 1.00 0.00 LIG
789ATOM 6930 C7 LIG 1 -2.521 -7.968 -3.203 1.00 0.00 LIG
790ATOM 6931 C8 LIG 1 -7.793 -1.115 -5.274 1.00 0.00 LIG
791ATOM 6932 C9 LIG 1 -1.661 -8.992 -2.495 1.00 0.00 LIG
792ATOM 6933 C10 LIG 1 -7.512 0.372 -5.301 1.00 0.00 LIG
793ATOM 6934 C11 LIG 1 -0.240 -8.501 -2.303 1.00 0.00 LIG
794ATOM 6935 C12 LIG 1 -8.151 1.027 -6.505 1.00 0.00 LIG
795ATOM 6936 C13 LIG 1 0.679 -9.522 -1.652 1.00 0.00 LIG
796ATOM 6937 C14 LIG 1 -7.846 2.507 -6.491 1.00 0.00 LIG
797ATOM 6938 C15 LIG 1 0.559 -10.938 -2.197 1.00 0.00 LIG
798ATOM 6939 C16 LIG 1 -8.493 3.170 -7.682 1.00 0.00 LIG
799ATOM 6940 C17 LIG 1 1.601 -11.835 -1.584 1.00 0.00 LIG
800ATOM 6941 H LIG 1 -4.454 -3.613 -4.242 1.00 0.00 LIG
801ATOM 6942 H1 LIG 1 -4.673 -2.587 -2.826 1.00 0.00 LIG
802ATOM 6943 H2 LIG 1 -4.466 -4.754 -1.418 1.00 0.00 LIG
803ATOM 6944 H3 LIG 1 -3.010 -4.089 -2.161 1.00 0.00 LIG
804ATOM 6945 H4 LIG 1 -6.697 -3.683 -2.187 1.00 0.00 LIG
805ATOM 6946 H5 LIG 1 -6.421 -5.036 -3.274 1.00 0.00 LIG
806ATOM 6947 H6 LIG 1 -3.300 -5.616 -4.108 1.00 0.00 LIG
807ATOM 6948 H7 LIG 1 -4.684 -6.361 -3.315 1.00 0.00 LIG
808ATOM 6949 H8 LIG 1 -8.116 -3.578 -4.220 1.00 0.00 LIG
809ATOM 6950 H9 LIG 1 -6.680 -3.576 -5.238 1.00 0.00 LIG
810ATOM 6951 H10 LIG 1 -3.271 -7.042 -1.414 1.00 0.00 LIG
811ATOM 6952 H11 LIG 1 -1.885 -6.211 -2.126 1.00 0.00 LIG
812ATOM 6953 H12 LIG 1 -5.965 -1.407 -4.219 1.00 0.00 LIG
813ATOM 6954 H13 LIG 1 -7.407 -1.430 -3.202 1.00 0.00 LIG
814ATOM 6955 H14 LIG 1 -2.044 -7.667 -4.140 1.00 0.00 LIG
815ATOM 6956 H15 LIG 1 -3.472 -8.440 -3.459 1.00 0.00 LIG
816ATOM 6957 H16 LIG 1 -8.857 -1.298 -5.119 1.00 0.00 LIG
817ATOM 6958 H17 LIG 1 -7.522 -1.568 -6.228 1.00 0.00 LIG
818ATOM 6959 H18 LIG 1 -1.663 -9.890 -3.116 1.00 0.00 LIG
819ATOM 6960 H19 LIG 1 -2.103 -9.255 -1.532 1.00 0.00 LIG
820ATOM 6961 H20 LIG 1 -6.432 0.544 -5.323 1.00 0.00 LIG
821ATOM 6962 H21 LIG 1 -7.899 0.830 -4.390 1.00 0.00 LIG
822ATOM 6963 H22 LIG 1 -0.241 -7.607 -1.677 1.00 0.00 LIG
823ATOM 6964 H23 LIG 1 0.170 -8.200 -3.268 1.00 0.00 LIG
824ATOM 6965 H24 LIG 1 -9.231 0.870 -6.498 1.00 0.00 LIG
825ATOM 6966 H25 LIG 1 -7.774 0.579 -7.426 1.00 0.00 LIG
826ATOM 6967 H26 LIG 1 0.469 -9.540 -0.582 1.00 0.00 LIG
827ATOM 6968 H27 LIG 1 1.708 -9.168 -1.747 1.00 0.00 LIG
828ATOM 6969 H28 LIG 1 -6.764 2.664 -6.521 1.00 0.00 LIG
829ATOM 6970 H29 LIG 1 -8.222 2.955 -5.567 1.00 0.00 LIG
830ATOM 6971 H30 LIG 1 0.678 -10.966 -3.281 1.00 0.00 LIG
831ATOM 6972 H31 LIG 1 -0.425 -11.336 -1.947 1.00 0.00 LIG
832ATOM 6973 H32 LIG 1 -9.577 3.031 -7.654 1.00 0.00 LIG
833ATOM 6974 H33 LIG 1 -8.114 2.737 -8.611 1.00 0.00 LIG
834ATOM 6975 H34 LIG 1 -8.278 4.242 -7.684 1.00 0.00 LIG
835ATOM 6976 H35 LIG 1 1.831 -13.673 -1.050 1.00 0.00 LIG
836TER
837REMARK Energy: -63.5568
838REMARK SimpleFitness: -63.5568
839REMARK FullFitness: -1961.8351
840REMARK InterFull: -46.1587
841REMARK IntraFull: -32.1175
842REMARK solvFull: -2222.71
843REMARK surfFull: 339.151
844REMARK extraFull: 0.0
845REMARK deltaGcompsolvpol: -2222.71
846REMARK deltaGcompsolvnonpol: 339.151
847REMARK deltaGprotsolvpol: -2238.93
848REMARK deltaGprotsolvnonpol: 342.183
849REMARK deltaGligsolvpol: -5.25494
850REMARK deltaGligsolvnonpol: 7.62466
851REMARK deltaGvdw: -46.1587
852REMARK deltaGelec: 0.0
853REMARK deltaG: -8.050469
854REMARK Cluster: 1
855REMARK ClusterRank: 1
856ATOM 6921 O LIG 1 3.181 -10.734 -1.820 1.00 0.00 LIG
857ATOM 6922 O1 LIG 1 2.566 -12.688 -2.763 1.00 0.00 LIG
858ATOM 6923 C LIG 1 -4.982 -5.213 -4.122 1.00 0.00 LIG
859ATOM 6924 C1 LIG 1 -3.682 -5.008 -3.362 1.00 0.00 LIG
860ATOM 6925 C2 LIG 1 -6.207 -4.910 -3.274 1.00 0.00 LIG
861ATOM 6926 C3 LIG 1 -3.449 -5.963 -2.196 1.00 0.00 LIG
862ATOM 6927 C4 LIG 1 -7.175 -4.010 -4.019 1.00 0.00 LIG
863ATOM 6928 C5 LIG 1 -3.463 -7.443 -2.560 1.00 0.00 LIG
864ATOM 6929 C6 LIG 1 -6.643 -2.594 -4.011 1.00 0.00 LIG
865ATOM 6930 C7 LIG 1 -2.349 -7.835 -3.517 1.00 0.00 LIG
866ATOM 6931 C8 LIG 1 -7.526 -1.644 -4.785 1.00 0.00 LIG
867ATOM 6932 C9 LIG 1 -1.020 -8.009 -2.809 1.00 0.00 LIG
868ATOM 6933 C10 LIG 1 -6.797 -0.321 -4.875 1.00 0.00 LIG
869ATOM 6934 C11 LIG 1 -0.835 -9.455 -2.405 1.00 0.00 LIG
870ATOM 6935 C12 LIG 1 -7.612 0.722 -5.601 1.00 0.00 LIG
871ATOM 6936 C13 LIG 1 0.599 -9.712 -1.993 1.00 0.00 LIG
872ATOM 6937 C14 LIG 1 -6.781 1.975 -5.773 1.00 0.00 LIG
873ATOM 6938 C15 LIG 1 0.859 -11.213 -1.911 1.00 0.00 LIG
874ATOM 6939 C16 LIG 1 -7.570 3.014 -6.531 1.00 0.00 LIG
875ATOM 6940 C17 LIG 1 2.261 -11.599 -2.302 1.00 0.00 LIG
876ATOM 6941 H LIG 1 -5.047 -6.233 -4.500 1.00 0.00 LIG
877ATOM 6942 H1 LIG 1 -4.966 -4.568 -5.004 1.00 0.00 LIG
878ATOM 6943 H2 LIG 1 -3.655 -3.984 -2.983 1.00 0.00 LIG
879ATOM 6944 H3 LIG 1 -2.859 -5.094 -4.072 1.00 0.00 LIG
880ATOM 6945 H4 LIG 1 -5.919 -4.431 -2.334 1.00 0.00 LIG
881ATOM 6946 H5 LIG 1 -6.707 -5.851 -3.028 1.00 0.00 LIG
882ATOM 6947 H6 LIG 1 -4.205 -5.782 -1.431 1.00 0.00 LIG
883ATOM 6948 H7 LIG 1 -2.487 -5.717 -1.739 1.00 0.00 LIG
884ATOM 6949 H8 LIG 1 -8.150 -4.027 -3.525 1.00 0.00 LIG
885ATOM 6950 H9 LIG 1 -7.312 -4.362 -5.045 1.00 0.00 LIG
886ATOM 6951 H10 LIG 1 -4.427 -7.698 -3.006 1.00 0.00 LIG
887ATOM 6952 H11 LIG 1 -3.378 -8.037 -1.645 1.00 0.00 LIG
888ATOM 6953 H12 LIG 1 -5.634 -2.564 -4.424 1.00 0.00 LIG
889ATOM 6954 H13 LIG 1 -6.564 -2.256 -2.979 1.00 0.00 LIG
890ATOM 6955 H14 LIG 1 -2.245 -7.091 -4.308 1.00 0.00 LIG
891ATOM 6956 H15 LIG 1 -2.616 -8.775 -4.007 1.00 0.00 LIG
892ATOM 6957 H16 LIG 1 -8.488 -1.522 -4.281 1.00 0.00 LIG
893ATOM 6958 H17 LIG 1 -7.717 -2.035 -5.788 1.00 0.00 LIG
894ATOM 6959 H18 LIG 1 -0.941 -7.359 -1.935 1.00 0.00 LIG
895ATOM 6960 H19 LIG 1 -0.217 -7.734 -3.499 1.00 0.00 LIG
896ATOM 6961 H20 LIG 1 -5.849 -0.462 -5.394 1.00 0.00 LIG
897ATOM 6962 H21 LIG 1 -6.553 0.030 -3.872 1.00 0.00 LIG
898ATOM 6963 H22 LIG 1 -1.083 -10.097 -3.254 1.00 0.00 LIG
899ATOM 6964 H23 LIG 1 -1.519 -9.710 -1.591 1.00 0.00 LIG
900ATOM 6965 H24 LIG 1 -8.511 0.955 -5.029 1.00 0.00 LIG
901ATOM 6966 H25 LIG 1 -7.924 0.342 -6.578 1.00 0.00 LIG
902ATOM 6967 H26 LIG 1 0.796 -9.238 -1.028 1.00 0.00 LIG
903ATOM 6968 H27 LIG 1 1.263 -9.238 -2.718 1.00 0.00 LIG
904ATOM 6969 H28 LIG 1 -5.862 1.741 -6.316 1.00 0.00 LIG
905ATOM 6970 H29 LIG 1 -6.495 2.367 -4.793 1.00 0.00 LIG
906ATOM 6971 H30 LIG 1 0.191 -11.735 -2.600 1.00 0.00 LIG
907ATOM 6972 H31 LIG 1 0.671 -11.585 -0.901 1.00 0.00 LIG
908ATOM 6973 H32 LIG 1 -8.488 3.265 -5.992 1.00 0.00 LIG
909ATOM 6974 H33 LIG 1 -7.844 2.639 -7.521 1.00 0.00 LIG
910ATOM 6975 H34 LIG 1 -6.979 3.925 -6.655 1.00 0.00 LIG
911ATOM 6976 H35 LIG 1 4.082 -11.086 -1.980 1.00 0.00 LIG
912TER
913REMARK Energy: -59.1424
914REMARK SimpleFitness: -59.1424
915REMARK FullFitness: -1958.9463
916REMARK InterFull: -42.4992
917REMARK IntraFull: -31.1752
918REMARK solvFull: -2224.54
919REMARK surfFull: 339.268
920REMARK extraFull: 0.0
921REMARK deltaGcompsolvpol: -2224.54
922REMARK deltaGcompsolvnonpol: 339.268
923REMARK deltaGprotsolvpol: -2238.93
924REMARK deltaGprotsolvnonpol: 342.183
925REMARK deltaGligsolvpol: -5.21958
926REMARK deltaGligsolvnonpol: 7.81597
927REMARK deltaGvdw: -42.4992
928REMARK deltaGelec: 0.0
929REMARK deltaG: -7.825475
930REMARK Cluster: 1
931REMARK ClusterRank: 2
932ATOM 6921 O LIG 1 0.609 -12.386 -1.945 1.00 0.00 LIG
933ATOM 6922 O1 LIG 1 -0.444 -11.098 -3.479 1.00 0.00 LIG
934ATOM 6923 C LIG 1 -6.305 -5.010 -3.544 1.00 0.00 LIG
935ATOM 6924 C1 LIG 1 -5.087 -4.599 -2.725 1.00 0.00 LIG
936ATOM 6925 C2 LIG 1 -6.736 -3.910 -4.496 1.00 0.00 LIG
937ATOM 6926 C3 LIG 1 -3.800 -4.662 -3.524 1.00 0.00 LIG
938ATOM 6927 C4 LIG 1 -7.585 -2.906 -3.753 1.00 0.00 LIG
939ATOM 6928 C5 LIG 1 -3.352 -6.086 -3.793 1.00 0.00 LIG
940ATOM 6929 C6 LIG 1 -7.954 -1.708 -4.601 1.00 0.00 LIG
941ATOM 6930 C7 LIG 1 -2.735 -6.728 -2.569 1.00 0.00 LIG
942ATOM 6931 C8 LIG 1 -6.803 -0.730 -4.664 1.00 0.00 LIG
943ATOM 6932 C9 LIG 1 -1.781 -7.811 -3.021 1.00 0.00 LIG
944ATOM 6933 C10 LIG 1 -7.227 0.553 -5.340 1.00 0.00 LIG
945ATOM 6934 C11 LIG 1 -1.109 -8.464 -1.831 1.00 0.00 LIG
946ATOM 6935 C12 LIG 1 -6.046 1.504 -5.381 1.00 0.00 LIG
947ATOM 6936 C13 LIG 1 0.363 -8.692 -2.111 1.00 0.00 LIG
948ATOM 6937 C14 LIG 1 -6.450 2.877 -5.878 1.00 0.00 LIG
949ATOM 6938 C15 LIG 1 0.870 -10.064 -1.707 1.00 0.00 LIG
950ATOM 6939 C16 LIG 1 -6.789 2.853 -7.350 1.00 0.00 LIG
951ATOM 6940 C17 LIG 1 0.245 -11.196 -2.475 1.00 0.00 LIG
952ATOM 6941 H LIG 1 -7.133 -5.240 -2.868 1.00 0.00 LIG
953ATOM 6942 H1 LIG 1 -6.094 -5.917 -4.113 1.00 0.00 LIG
954ATOM 6943 H2 LIG 1 -4.992 -5.251 -1.858 1.00 0.00 LIG
955ATOM 6944 H3 LIG 1 -5.222 -3.584 -2.345 1.00 0.00 LIG
956ATOM 6945 H4 LIG 1 -7.330 -4.339 -5.308 1.00 0.00 LIG
957ATOM 6946 H5 LIG 1 -5.870 -3.426 -4.939 1.00 0.00 LIG
958ATOM 6947 H6 LIG 1 -3.011 -4.139 -2.976 1.00 0.00 LIG
959ATOM 6948 H7 LIG 1 -3.924 -4.141 -4.476 1.00 0.00 LIG
960ATOM 6949 H8 LIG 1 -7.077 -2.570 -2.848 1.00 0.00 LIG
961ATOM 6950 H9 LIG 1 -8.494 -3.419 -3.442 1.00 0.00 LIG
962ATOM 6951 H10 LIG 1 -2.611 -6.068 -4.593 1.00 0.00 LIG
963ATOM 6952 H11 LIG 1 -4.177 -6.699 -4.150 1.00 0.00 LIG
964ATOM 6953 H12 LIG 1 -8.814 -1.209 -4.147 1.00 0.00 LIG
965ATOM 6954 H13 LIG 1 -8.243 -2.023 -5.607 1.00 0.00 LIG
966ATOM 6955 H14 LIG 1 -3.510 -7.142 -1.918 1.00 0.00 LIG
967ATOM 6956 H15 LIG 1 -2.181 -5.981 -1.994 1.00 0.00 LIG
968ATOM 6957 H16 LIG 1 -5.966 -1.170 -5.201 1.00 0.00 LIG
969ATOM 6958 H17 LIG 1 -6.451 -0.508 -3.656 1.00 0.00 LIG
970ATOM 6959 H18 LIG 1 -1.034 -7.362 -3.680 1.00 0.00 LIG
971ATOM 6960 H19 LIG 1 -2.315 -8.565 -3.607 1.00 0.00 LIG
972ATOM 6961 H20 LIG 1 -8.052 1.007 -4.784 1.00 0.00 LIG
973ATOM 6962 H21 LIG 1 -7.588 0.336 -6.348 1.00 0.00 LIG
974ATOM 6963 H22 LIG 1 -1.620 -9.399 -1.586 1.00 0.00 LIG
975ATOM 6964 H23 LIG 1 -1.189 -7.809 -0.961 1.00 0.00 LIG
976ATOM 6965 H24 LIG 1 -5.258 1.092 -6.017 1.00 0.00 LIG
977ATOM 6966 H25 LIG 1 -5.628 1.600 -4.377 1.00 0.00 LIG
978ATOM 6967 H26 LIG 1 0.930 -7.947 -1.547 1.00 0.00 LIG
979ATOM 6968 H27 LIG 1 0.581 -8.500 -3.157 1.00 0.00 LIG
980ATOM 6969 H28 LIG 1 -5.621 3.571 -5.718 1.00 0.00 LIG
981ATOM 6970 H29 LIG 1 -7.305 3.245 -5.305 1.00 0.00 LIG
982ATOM 6971 H30 LIG 1 0.683 -10.212 -0.643 1.00 0.00 LIG
983ATOM 6972 H31 LIG 1 1.949 -10.106 -1.877 1.00 0.00 LIG
984ATOM 6973 H32 LIG 1 -7.661 2.225 -7.548 1.00 0.00 LIG
985ATOM 6974 H33 LIG 1 -5.946 2.468 -7.930 1.00 0.00 LIG
986ATOM 6975 H34 LIG 1 -7.013 3.864 -7.699 1.00 0.00 LIG
987ATOM 6976 H35 LIG 1 0.220 -13.116 -2.470 1.00 0.00 LIG
988TER
989REMARK Energy: -56.7401
990REMARK SimpleFitness: -56.7401
991REMARK FullFitness: -1954.8466
992REMARK InterFull: -34.4135
993REMARK IntraFull: -35.9001
994REMARK solvFull: -2223.6
995REMARK surfFull: 339.067
996REMARK extraFull: 0.0
997REMARK deltaGcompsolvpol: -2223.6
998REMARK deltaGcompsolvnonpol: 339.067
999REMARK deltaGprotsolvpol: -2238.93
1000REMARK deltaGprotsolvnonpol: 342.183
1001REMARK deltaGligsolvpol: -5.2631
1002REMARK deltaGligsolvnonpol: 7.62472
1003REMARK deltaGvdw: -34.4135
1004REMARK deltaGelec: 0.0
1005REMARK deltaG: -7.0013046
1006REMARK Cluster: 1
1007REMARK ClusterRank: 3
1008ATOM 6921 O LIG 1 2.744 -12.654 -4.194 1.00 0.00 LIG
1009ATOM 6922 O1 LIG 1 3.205 -11.749 -2.170 1.00 0.00 LIG
1010ATOM 6923 C LIG 1 -4.915 -6.195 -3.201 1.00 0.00 LIG
1011ATOM 6924 C1 LIG 1 -3.607 -6.115 -3.963 1.00 0.00 LIG
1012ATOM 6925 C2 LIG 1 -6.023 -5.440 -3.905 1.00 0.00 LIG
1013ATOM 6926 C3 LIG 1 -2.696 -7.275 -3.601 1.00 0.00 LIG
1014ATOM 6927 C4 LIG 1 -5.907 -3.948 -3.690 1.00 0.00 LIG
1015ATOM 6928 C5 LIG 1 -2.186 -7.144 -2.184 1.00 0.00 LIG
1016ATOM 6929 C6 LIG 1 -6.990 -3.249 -4.481 1.00 0.00 LIG
1017ATOM 6930 C7 LIG 1 -1.374 -8.340 -1.723 1.00 0.00 LIG
1018ATOM 6931 C8 LIG 1 -6.924 -1.761 -4.235 1.00 0.00 LIG
1019ATOM 6932 C9 LIG 1 -0.294 -8.755 -2.678 1.00 0.00 LIG
1020ATOM 6933 C10 LIG 1 -7.757 -1.024 -5.255 1.00 0.00 LIG
1021ATOM 6934 C11 LIG 1 0.812 -9.530 -1.980 1.00 0.00 LIG
1022ATOM 6935 C12 LIG 1 -7.606 0.465 -5.050 1.00 0.00 LIG
1023ATOM 6936 C13 LIG 1 0.507 -11.004 -1.777 1.00 0.00 LIG
1024ATOM 6937 C14 LIG 1 -8.083 1.239 -6.256 1.00 0.00 LIG
1025ATOM 6938 C15 LIG 1 0.903 -11.890 -2.944 1.00 0.00 LIG
1026ATOM 6939 C16 LIG 1 -8.022 2.718 -5.956 1.00 0.00 LIG
1027ATOM 6940 C17 LIG 1 2.397 -12.032 -3.045 1.00 0.00 LIG
1028ATOM 6941 H LIG 1 -4.781 -5.806 -2.189 1.00 0.00 LIG
1029ATOM 6942 H1 LIG 1 -5.211 -7.244 -3.114 1.00 0.00 LIG
1030ATOM 6943 H2 LIG 1 -3.110 -5.163 -3.759 1.00 0.00 LIG
1031ATOM 6944 H3 LIG 1 -3.811 -6.152 -5.036 1.00 0.00 LIG
1032ATOM 6945 H4 LIG 1 -6.986 -5.772 -3.510 1.00 0.00 LIG
1033ATOM 6946 H5 LIG 1 -6.013 -5.670 -4.974 1.00 0.00 LIG
1034ATOM 6947 H6 LIG 1 -1.859 -7.289 -4.303 1.00 0.00 LIG
1035ATOM 6948 H7 LIG 1 -3.229 -8.223 -3.706 1.00 0.00 LIG
1036ATOM 6949 H8 LIG 1 -4.925 -3.589 -4.012 1.00 0.00 LIG
1037ATOM 6950 H9 LIG 1 -6.010 -3.717 -2.626 1.00 0.00 LIG
1038ATOM 6951 H10 LIG 1 -3.018 -7.017 -1.488 1.00 0.00 LIG
1039ATOM 6952 H11 LIG 1 -1.581 -6.240 -2.113 1.00 0.00 LIG
1040ATOM 6953 H12 LIG 1 -7.976 -3.630 -4.198 1.00 0.00 LIG
1041ATOM 6954 H13 LIG 1 -6.852 -3.456 -5.546 1.00 0.00 LIG
1042ATOM 6955 H14 LIG 1 -2.039 -9.191 -1.552 1.00 0.00 LIG
1043ATOM 6956 H15 LIG 1 -0.912 -8.083 -0.768 1.00 0.00 LIG
1044ATOM 6957 H16 LIG 1 -5.887 -1.421 -4.296 1.00 0.00 LIG
1045ATOM 6958 H17 LIG 1 -7.290 -1.536 -3.232 1.00 0.00 LIG
1046ATOM 6959 H18 LIG 1 0.145 -7.860 -3.129 1.00 0.00 LIG
1047ATOM 6960 H19 LIG 1 -0.742 -9.356 -3.471 1.00 0.00 LIG
1048ATOM 6961 H20 LIG 1 -8.806 -1.314 -5.160 1.00 0.00 LIG
1049ATOM 6962 H21 LIG 1 -7.434 -1.298 -6.257 1.00 0.00 LIG
1050ATOM 6963 H22 LIG 1 0.984 -9.062 -1.009 1.00 0.00 LIG
1051ATOM 6964 H23 LIG 1 1.734 -9.443 -2.553 1.00 0.00 LIG
1052ATOM 6965 H24 LIG 1 -6.561 0.714 -4.845 1.00 0.00 LIG
1053ATOM 6966 H25 LIG 1 -8.193 0.759 -4.179 1.00 0.00 LIG
1054ATOM 6967 H26 LIG 1 -0.560 -11.119 -1.614 1.00 0.00 LIG
1055ATOM 6968 H27 LIG 1 1.017 -11.345 -0.870 1.00 0.00 LIG
1056ATOM 6969 H28 LIG 1 -9.106 0.952 -6.513 1.00 0.00 LIG
1057ATOM 6970 H29 LIG 1 -7.452 1.012 -7.117 1.00 0.00 LIG
1058ATOM 6971 H30 LIG 1 0.505 -11.480 -3.874 1.00 0.00 LIG
1059ATOM 6972 H31 LIG 1 0.484 -12.890 -2.796 1.00 0.00 LIG
1060ATOM 6973 H32 LIG 1 -7.004 3.015 -5.688 1.00 0.00 LIG
1061ATOM 6974 H33 LIG 1 -8.686 2.964 -5.122 1.00 0.00 LIG
1062ATOM 6975 H34 LIG 1 -8.330 3.299 -6.828 1.00 0.00 LIG
1063ATOM 6976 H35 LIG 1 3.714 -12.781 -4.224 1.00 0.00 LIG
1064TER
1065REMARK Energy: -48.6992
1066REMARK SimpleFitness: -48.6992
1067REMARK FullFitness: -1949.3785
1068REMARK InterFull: -35.102
1069REMARK IntraFull: -26.8393
1070REMARK solvFull: -2226.86
1071REMARK surfFull: 339.423
1072REMARK extraFull: 0.0
1073REMARK deltaGcompsolvpol: -2226.86
1074REMARK deltaGcompsolvnonpol: 339.423
1075REMARK deltaGprotsolvpol: -2238.93
1076REMARK deltaGprotsolvnonpol: 342.183
1077REMARK deltaGligsolvpol: -5.26933
1078REMARK deltaGligsolvnonpol: 8.11653
1079REMARK deltaGvdw: -35.102
1080REMARK deltaGelec: 0.0
1081REMARK deltaG: -7.278414
1082REMARK Cluster: 1
1083REMARK ClusterRank: 4
1084ATOM 6921 O LIG 1 1.298 -12.494 -3.381 1.00 0.00 LIG
1085ATOM 6922 O1 LIG 1 2.882 -11.038 -2.676 1.00 0.00 LIG
1086ATOM 6923 C LIG 1 -4.681 -3.938 -2.412 1.00 0.00 LIG
1087ATOM 6924 C1 LIG 1 -3.798 -4.423 -3.557 1.00 0.00 LIG
1088ATOM 6925 C2 LIG 1 -6.146 -4.361 -2.472 1.00 0.00 LIG
1089ATOM 6926 C3 LIG 1 -3.731 -5.929 -3.727 1.00 0.00 LIG
1090ATOM 6927 C4 LIG 1 -7.072 -3.418 -3.207 1.00 0.00 LIG
1091ATOM 6928 C5 LIG 1 -2.905 -6.562 -2.633 1.00 0.00 LIG
1092ATOM 6929 C6 LIG 1 -6.673 -3.214 -4.638 1.00 0.00 LIG
1093ATOM 6930 C7 LIG 1 -2.808 -8.049 -2.877 1.00 0.00 LIG
1094ATOM 6931 C8 LIG 1 -7.769 -2.556 -5.436 1.00 0.00 LIG
1095ATOM 6932 C9 LIG 1 -1.783 -8.640 -1.940 1.00 0.00 LIG
1096ATOM 6933 C10 LIG 1 -8.108 -1.143 -4.997 1.00 0.00 LIG
1097ATOM 6934 C11 LIG 1 -0.495 -8.919 -2.662 1.00 0.00 LIG
1098ATOM 6935 C12 LIG 1 -6.934 -0.186 -5.051 1.00 0.00 LIG
1099ATOM 6936 C13 LIG 1 0.573 -9.418 -1.708 1.00 0.00 LIG
1100ATOM 6937 C14 LIG 1 -7.409 1.253 -5.153 1.00 0.00 LIG
1101ATOM 6938 C15 LIG 1 0.666 -10.938 -1.717 1.00 0.00 LIG
1102ATOM 6939 C16 LIG 1 -7.879 1.611 -6.546 1.00 0.00 LIG
1103ATOM 6940 C17 LIG 1 1.727 -11.434 -2.658 1.00 0.00 LIG
1104ATOM 6941 H LIG 1 -4.624 -2.849 -2.360 1.00 0.00 LIG
1105ATOM 6942 H1 LIG 1 -4.260 -4.316 -1.477 1.00 0.00 LIG
1106ATOM 6943 H2 LIG 1 -2.788 -4.052 -3.377 1.00 0.00 LIG
1107ATOM 6944 H3 LIG 1 -4.125 -3.983 -4.499 1.00 0.00 LIG
1108ATOM 6945 H4 LIG 1 -6.514 -4.380 -1.446 1.00 0.00 LIG
1109ATOM 6946 H5 LIG 1 -6.259 -5.371 -2.869 1.00 0.00 LIG
1110ATOM 6947 H6 LIG 1 -3.255 -6.149 -4.686 1.00 0.00 LIG
1111ATOM 6948 H7 LIG 1 -4.725 -6.378 -3.760 1.00 0.00 LIG
1112ATOM 6949 H8 LIG 1 -7.081 -2.453 -2.702 1.00 0.00 LIG
1113ATOM 6950 H9 LIG 1 -8.088 -3.817 -3.164 1.00 0.00 LIG
1114ATOM 6951 H10 LIG 1 -3.354 -6.380 -1.653 1.00 0.00 LIG
1115ATOM 6952 H11 LIG 1 -1.907 -6.119 -2.623 1.00 0.00 LIG
1116ATOM 6953 H12 LIG 1 -6.437 -4.180 -5.091 1.00 0.00 LIG
1117ATOM 6954 H13 LIG 1 -5.773 -2.602 -4.660 1.00 0.00 LIG
1118ATOM 6955 H14 LIG 1 -2.541 -8.254 -3.918 1.00 0.00 LIG
1119ATOM 6956 H15 LIG 1 -3.787 -8.499 -2.688 1.00 0.00 LIG
1120ATOM 6957 H16 LIG 1 -8.665 -3.175 -5.371 1.00 0.00 LIG
1121ATOM 6958 H17 LIG 1 -7.477 -2.543 -6.485 1.00 0.00 LIG
1122ATOM 6959 H18 LIG 1 -2.163 -9.571 -1.515 1.00 0.00 LIG
1123ATOM 6960 H19 LIG 1 -1.585 -7.943 -1.124 1.00 0.00 LIG
1124ATOM 6961 H20 LIG 1 -8.535 -1.143 -3.990 1.00 0.00 LIG
1125ATOM 6962 H21 LIG 1 -8.885 -0.784 -5.668 1.00 0.00 LIG
1126ATOM 6963 H22 LIG 1 -0.152 -7.997 -3.141 1.00 0.00 LIG
1127ATOM 6964 H23 LIG 1 -0.687 -9.660 -3.440 1.00 0.00 LIG
1128ATOM 6965 H24 LIG 1 -6.291 -0.420 -5.897 1.00 0.00 LIG
1129ATOM 6966 H25 LIG 1 -6.335 -0.308 -4.145 1.00 0.00 LIG
1130ATOM 6967 H26 LIG 1 0.331 -9.076 -0.700 1.00 0.00 LIG
1131ATOM 6968 H27 LIG 1 1.532 -8.969 -1.974 1.00 0.00 LIG
1132ATOM 6969 H28 LIG 1 -6.586 1.920 -4.883 1.00 0.00 LIG
1133ATOM 6970 H29 LIG 1 -8.222 1.424 -4.443 1.00 0.00 LIG
1134ATOM 6971 H30 LIG 1 -0.305 -11.372 -1.972 1.00 0.00 LIG
1135ATOM 6972 H31 LIG 1 0.947 -11.304 -0.726 1.00 0.00 LIG
1136ATOM 6973 H32 LIG 1 -8.707 0.973 -6.864 1.00 0.00 LIG
1137ATOM 6974 H33 LIG 1 -7.065 1.504 -7.265 1.00 0.00 LIG
1138ATOM 6975 H34 LIG 1 -8.220 2.649 -6.570 1.00 0.00 LIG
1139ATOM 6976 H35 LIG 1 2.033 -12.836 -3.932 1.00 0.00 LIG
1140TER
1141REMARK Energy: -48.6971
1142REMARK SimpleFitness: -48.6971
1143REMARK FullFitness: -1949.3419
1144REMARK InterFull: -35.0729
1145REMARK IntraFull: -26.7692
1146REMARK solvFull: -2226.92
1147REMARK surfFull: 339.42
1148REMARK extraFull: 0.0
1149REMARK deltaGcompsolvpol: -2226.92
1150REMARK deltaGcompsolvnonpol: 339.42
1151REMARK deltaGprotsolvpol: -2238.93
1152REMARK deltaGprotsolvnonpol: 342.183
1153REMARK deltaGligsolvpol: -5.26193
1154REMARK deltaGligsolvnonpol: 8.11025
1155REMARK deltaGvdw: -35.0729
1156REMARK deltaGelec: 0.0
1157REMARK deltaG: -7.2794633
1158REMARK Cluster: 1
1159REMARK ClusterRank: 5
1160ATOM 6921 O LIG 1 1.398 -12.522 -3.315 1.00 0.00 LIG
1161ATOM 6922 O1 LIG 1 2.906 -10.976 -2.637 1.00 0.00 LIG
1162ATOM 6923 C LIG 1 -4.691 -3.936 -2.419 1.00 0.00 LIG
1163ATOM 6924 C1 LIG 1 -3.808 -4.422 -3.564 1.00 0.00 LIG
1164ATOM 6925 C2 LIG 1 -6.156 -4.358 -2.479 1.00 0.00 LIG
1165ATOM 6926 C3 LIG 1 -3.741 -5.927 -3.732 1.00 0.00 LIG
1166ATOM 6927 C4 LIG 1 -7.081 -3.411 -3.212 1.00 0.00 LIG
1167ATOM 6928 C5 LIG 1 -2.915 -6.559 -2.639 1.00 0.00 LIG
1168ATOM 6929 C6 LIG 1 -6.681 -3.206 -4.642 1.00 0.00 LIG
1169ATOM 6930 C7 LIG 1 -2.814 -8.046 -2.882 1.00 0.00 LIG
1170ATOM 6931 C8 LIG 1 -7.774 -2.542 -5.439 1.00 0.00 LIG
1171ATOM 6932 C9 LIG 1 -1.789 -8.634 -1.943 1.00 0.00 LIG
1172ATOM 6933 C10 LIG 1 -8.107 -1.128 -5.001 1.00 0.00 LIG
1173ATOM 6934 C11 LIG 1 -0.497 -8.905 -2.661 1.00 0.00 LIG
1174ATOM 6935 C12 LIG 1 -6.928 -0.175 -5.051 1.00 0.00 LIG
1175ATOM 6936 C13 LIG 1 0.566 -9.409 -1.705 1.00 0.00 LIG
1176ATOM 6937 C14 LIG 1 -7.397 1.266 -5.155 1.00 0.00 LIG
1177ATOM 6938 C15 LIG 1 0.665 -10.930 -1.731 1.00 0.00 LIG
1178ATOM 6939 C16 LIG 1 -7.860 1.626 -6.550 1.00 0.00 LIG
1179ATOM 6940 C17 LIG 1 1.765 -11.411 -2.635 1.00 0.00 LIG
1180ATOM 6941 H LIG 1 -4.632 -2.846 -2.366 1.00 0.00 LIG
1181ATOM 6942 H1 LIG 1 -4.270 -4.315 -1.484 1.00 0.00 LIG
1182ATOM 6943 H2 LIG 1 -2.798 -4.050 -3.386 1.00 0.00 LIG
1183ATOM 6944 H3 LIG 1 -4.137 -3.983 -4.506 1.00 0.00 LIG
1184ATOM 6945 H4 LIG 1 -6.524 -4.378 -1.452 1.00 0.00 LIG
1185ATOM 6946 H5 LIG 1 -6.271 -5.366 -2.877 1.00 0.00 LIG
1186ATOM 6947 H6 LIG 1 -3.266 -6.149 -4.692 1.00 0.00 LIG
1187ATOM 6948 H7 LIG 1 -4.735 -6.377 -3.765 1.00 0.00 LIG
1188ATOM 6949 H8 LIG 1 -7.089 -2.447 -2.706 1.00 0.00 LIG
1189ATOM 6950 H9 LIG 1 -8.098 -3.809 -3.170 1.00 0.00 LIG
1190ATOM 6951 H10 LIG 1 -3.365 -6.378 -1.659 1.00 0.00 LIG
1191ATOM 6952 H11 LIG 1 -1.917 -6.114 -2.627 1.00 0.00 LIG
1192ATOM 6953 H12 LIG 1 -6.449 -4.172 -5.097 1.00 0.00 LIG
1193ATOM 6954 H13 LIG 1 -5.779 -2.597 -4.664 1.00 0.00 LIG
1194ATOM 6955 H14 LIG 1 -2.544 -8.250 -3.922 1.00 0.00 LIG
1195ATOM 6956 H15 LIG 1 -3.792 -8.498 -2.696 1.00 0.00 LIG
1196ATOM 6957 H16 LIG 1 -8.672 -3.157 -5.374 1.00 0.00 LIG
1197ATOM 6958 H17 LIG 1 -7.483 -2.530 -6.489 1.00 0.00 LIG
1198ATOM 6959 H18 LIG 1 -2.167 -9.568 -1.521 1.00 0.00 LIG
1199ATOM 6960 H19 LIG 1 -1.597 -7.938 -1.125 1.00 0.00 LIG
1200ATOM 6961 H20 LIG 1 -8.537 -1.125 -3.995 1.00 0.00 LIG
1201ATOM 6962 H21 LIG 1 -8.880 -0.765 -5.674 1.00 0.00 LIG
1202ATOM 6963 H22 LIG 1 -0.153 -7.980 -3.133 1.00 0.00 LIG
1203ATOM 6964 H23 LIG 1 -0.686 -9.641 -3.444 1.00 0.00 LIG
1204ATOM 6965 H24 LIG 1 -6.283 -0.412 -5.895 1.00 0.00 LIG
1205ATOM 6966 H25 LIG 1 -6.333 -0.300 -4.143 1.00 0.00 LIG
1206ATOM 6967 H26 LIG 1 0.314 -9.081 -0.695 1.00 0.00 LIG
1207ATOM 6968 H27 LIG 1 1.524 -8.950 -1.957 1.00 0.00 LIG
1208ATOM 6969 H28 LIG 1 -6.573 1.930 -4.881 1.00 0.00 LIG
1209ATOM 6970 H29 LIG 1 -8.213 1.440 -4.449 1.00 0.00 LIG
1210ATOM 6971 H30 LIG 1 -0.293 -11.362 -2.033 1.00 0.00 LIG
1211ATOM 6972 H31 LIG 1 0.908 -11.308 -0.735 1.00 0.00 LIG
1212ATOM 6973 H32 LIG 1 -8.684 0.987 -6.876 1.00 0.00 LIG
1213ATOM 6974 H33 LIG 1 -7.040 1.524 -7.264 1.00 0.00 LIG
1214ATOM 6975 H34 LIG 1 -8.203 2.663 -6.574 1.00 0.00 LIG
1215ATOM 6976 H35 LIG 1 2.161 -12.859 -3.829 1.00 0.00 LIG
1216TER
1217REMARK Energy: -61.5007
1218REMARK SimpleFitness: -61.5007
1219REMARK FullFitness: -1968.4712
1220REMARK InterFull: -38.4212
1221REMARK IntraFull: -37.272
1222REMARK solvFull: -2232.55
1223REMARK surfFull: 339.772
1224REMARK extraFull: 0.0
1225REMARK deltaGcompsolvpol: -2232.55
1226REMARK deltaGcompsolvnonpol: 339.772
1227REMARK deltaGprotsolvpol: -2238.93
1228REMARK deltaGprotsolvnonpol: 342.183
1229REMARK deltaGligsolvpol: -5.22847
1230REMARK deltaGligsolvnonpol: 7.94841
1231REMARK deltaGvdw: -38.4212
1232REMARK deltaGelec: 0.0
1233REMARK deltaG: -7.8942156
1234REMARK Cluster: 2
1235REMARK ClusterRank: 0
1236ATOM 6921 O LIG 1 -8.687 0.642 -7.353 1.00 0.00 LIG
1237ATOM 6922 O1 LIG 1 -8.277 2.461 -6.081 1.00 0.00 LIG
1238ATOM 6923 C LIG 1 -2.954 -2.785 -2.133 1.00 0.00 LIG
1239ATOM 6924 C1 LIG 1 -3.359 -4.082 -2.814 1.00 0.00 LIG
1240ATOM 6925 C2 LIG 1 -3.315 -1.557 -2.953 1.00 0.00 LIG
1241ATOM 6926 C3 LIG 1 -4.605 -4.705 -2.210 1.00 0.00 LIG
1242ATOM 6927 C4 LIG 1 -2.579 -0.344 -2.423 1.00 0.00 LIG
1243ATOM 6928 C5 LIG 1 -5.889 -3.992 -2.586 1.00 0.00 LIG
1244ATOM 6929 C6 LIG 1 -3.071 0.912 -3.106 1.00 0.00 LIG
1245ATOM 6930 C7 LIG 1 -6.251 -4.235 -4.039 1.00 0.00 LIG
1246ATOM 6931 C8 LIG 1 -2.263 2.111 -2.648 1.00 0.00 LIG
1247ATOM 6932 C9 LIG 1 -7.406 -3.361 -4.482 1.00 0.00 LIG
1248ATOM 6933 C10 LIG 1 -2.819 3.394 -3.242 1.00 0.00 LIG
1249ATOM 6934 C11 LIG 1 -7.006 -1.901 -4.447 1.00 0.00 LIG
1250ATOM 6935 C12 LIG 1 -1.849 4.536 -3.049 1.00 0.00 LIG
1251ATOM 6936 C13 LIG 1 -7.899 -1.089 -5.345 1.00 0.00 LIG
1252ATOM 6937 C14 LIG 1 -2.308 5.740 -3.839 1.00 0.00 LIG
1253ATOM 6938 C15 LIG 1 -7.376 0.336 -5.401 1.00 0.00 LIG
1254ATOM 6939 C16 LIG 1 -1.213 6.779 -3.854 1.00 0.00 LIG
1255ATOM 6940 C17 LIG 1 -8.233 1.250 -6.232 1.00 0.00 LIG
1256ATOM 6941 H LIG 1 -1.871 -2.799 -2.009 1.00 0.00 LIG
1257ATOM 6942 H1 LIG 1 -3.378 -2.723 -1.130 1.00 0.00 LIG
1258ATOM 6943 H2 LIG 1 -2.544 -4.796 -2.668 1.00 0.00 LIG
1259ATOM 6944 H3 LIG 1 -3.460 -3.937 -3.892 1.00 0.00 LIG
1260ATOM 6945 H4 LIG 1 -4.391 -1.383 -2.921 1.00 0.00 LIG
1261ATOM 6946 H5 LIG 1 -3.050 -1.708 -4.001 1.00 0.00 LIG
1262ATOM 6947 H6 LIG 1 -4.502 -4.708 -1.122 1.00 0.00 LIG
1263ATOM 6948 H7 LIG 1 -4.675 -5.747 -2.534 1.00 0.00 LIG
1264ATOM 6949 H8 LIG 1 -1.506 -0.464 -2.583 1.00 0.00 LIG
1265ATOM 6950 H9 LIG 1 -2.719 -0.257 -1.346 1.00 0.00 LIG
1266ATOM 6951 H10 LIG 1 -5.783 -2.932 -2.373 1.00 0.00 LIG
1267ATOM 6952 H11 LIG 1 -6.706 -4.358 -1.958 1.00 0.00 LIG
1268ATOM 6953 H12 LIG 1 -4.127 1.066 -2.885 1.00 0.00 LIG
1269ATOM 6954 H13 LIG 1 -2.992 0.795 -4.189 1.00 0.00 LIG
1270ATOM 6955 H14 LIG 1 -6.516 -5.287 -4.171 1.00 0.00 LIG
1271ATOM 6956 H15 LIG 1 -5.396 -4.036 -4.688 1.00 0.00 LIG
1272ATOM 6957 H16 LIG 1 -1.227 1.974 -2.966 1.00 0.00 LIG
1273ATOM 6958 H17 LIG 1 -2.250 2.176 -1.558 1.00 0.00 LIG
1274ATOM 6959 H18 LIG 1 -8.278 -3.525 -3.843 1.00 0.00 LIG
1275ATOM 6960 H19 LIG 1 -7.687 -3.639 -5.501 1.00 0.00 LIG
1276ATOM 6961 H20 LIG 1 -3.778 3.655 -2.805 1.00 0.00 LIG
1277ATOM 6962 H21 LIG 1 -3.019 3.258 -4.304 1.00 0.00 LIG
1278ATOM 6963 H22 LIG 1 -5.970 -1.787 -4.770 1.00 0.00 LIG
1279ATOM 6964 H23 LIG 1 -7.072 -1.515 -3.429 1.00 0.00 LIG
1280ATOM 6965 H24 LIG 1 -0.858 4.241 -3.383 1.00 0.00 LIG
1281ATOM 6966 H25 LIG 1 -1.745 4.782 -1.994 1.00 0.00 LIG
1282ATOM 6967 H26 LIG 1 -8.918 -1.118 -4.958 1.00 0.00 LIG
1283ATOM 6968 H27 LIG 1 -7.921 -1.536 -6.341 1.00 0.00 LIG
1284ATOM 6969 H28 LIG 1 -3.219 6.150 -3.396 1.00 0.00 LIG
1285ATOM 6970 H29 LIG 1 -2.543 5.447 -4.866 1.00 0.00 LIG
1286ATOM 6971 H30 LIG 1 -6.358 0.355 -5.799 1.00 0.00 LIG
1287ATOM 6972 H31 LIG 1 -7.355 0.742 -4.390 1.00 0.00 LIG
1288ATOM 6973 H32 LIG 1 -0.324 6.390 -4.356 1.00 0.00 LIG
1289ATOM 6974 H33 LIG 1 -0.935 7.059 -2.835 1.00 0.00 LIG
1290ATOM 6975 H34 LIG 1 -1.547 7.675 -4.385 1.00 0.00 LIG
1291ATOM 6976 H35 LIG 1 -9.119 1.308 -7.928 1.00 0.00 LIG
1292TER
1293REMARK Energy: -61.5008
1294REMARK SimpleFitness: -61.5008
1295REMARK FullFitness: -1968.4707
1296REMARK InterFull: -38.4162
1297REMARK IntraFull: -37.2764
1298REMARK solvFull: -2232.55
1299REMARK surfFull: 339.772
1300REMARK extraFull: 0.0
1301REMARK deltaGcompsolvpol: -2232.55
1302REMARK deltaGcompsolvnonpol: 339.772
1303REMARK deltaGprotsolvpol: -2238.93
1304REMARK deltaGprotsolvnonpol: 342.183
1305REMARK deltaGligsolvpol: -5.22841
1306REMARK deltaGligsolvnonpol: 7.94853
1307REMARK deltaGvdw: -38.4162
1308REMARK deltaGelec: 0.0
1309REMARK deltaG: -7.893758
1310REMARK Cluster: 2
1311REMARK ClusterRank: 1
1312ATOM 6921 O LIG 1 -8.687 0.643 -7.352 1.00 0.00 LIG
1313ATOM 6922 O1 LIG 1 -8.277 2.462 -6.081 1.00 0.00 LIG
1314ATOM 6923 C LIG 1 -2.954 -2.785 -2.133 1.00 0.00 LIG
1315ATOM 6924 C1 LIG 1 -3.359 -4.082 -2.814 1.00 0.00 LIG
1316ATOM 6925 C2 LIG 1 -3.315 -1.558 -2.953 1.00 0.00 LIG
1317ATOM 6926 C3 LIG 1 -4.606 -4.705 -2.211 1.00 0.00 LIG
1318ATOM 6927 C4 LIG 1 -2.579 -0.345 -2.423 1.00 0.00 LIG
1319ATOM 6928 C5 LIG 1 -5.889 -3.992 -2.586 1.00 0.00 LIG
1320ATOM 6929 C6 LIG 1 -3.071 0.912 -3.107 1.00 0.00 LIG
1321ATOM 6930 C7 LIG 1 -6.251 -4.234 -4.040 1.00 0.00 LIG
1322ATOM 6931 C8 LIG 1 -2.263 2.110 -2.648 1.00 0.00 LIG
1323ATOM 6932 C9 LIG 1 -7.406 -3.360 -4.483 1.00 0.00 LIG
1324ATOM 6933 C10 LIG 1 -2.820 3.394 -3.242 1.00 0.00 LIG
1325ATOM 6934 C11 LIG 1 -7.006 -1.900 -4.448 1.00 0.00 LIG
1326ATOM 6935 C12 LIG 1 -1.850 4.535 -3.049 1.00 0.00 LIG
1327ATOM 6936 C13 LIG 1 -7.899 -1.088 -5.345 1.00 0.00 LIG
1328ATOM 6937 C14 LIG 1 -2.309 5.739 -3.839 1.00 0.00 LIG
1329ATOM 6938 C15 LIG 1 -7.376 0.337 -5.401 1.00 0.00 LIG
1330ATOM 6939 C16 LIG 1 -1.214 6.779 -3.854 1.00 0.00 LIG
1331ATOM 6940 C17 LIG 1 -8.233 1.251 -6.232 1.00 0.00 LIG
1332ATOM 6941 H LIG 1 -1.872 -2.799 -2.009 1.00 0.00 LIG
1333ATOM 6942 H1 LIG 1 -3.379 -2.723 -1.130 1.00 0.00 LIG
1334ATOM 6943 H2 LIG 1 -2.545 -4.797 -2.667 1.00 0.00 LIG
1335ATOM 6944 H3 LIG 1 -3.460 -3.937 -3.891 1.00 0.00 LIG
1336ATOM 6945 H4 LIG 1 -4.391 -1.384 -2.920 1.00 0.00 LIG
1337ATOM 6946 H5 LIG 1 -3.050 -1.708 -4.001 1.00 0.00 LIG
1338ATOM 6947 H6 LIG 1 -4.503 -4.709 -1.122 1.00 0.00 LIG
1339ATOM 6948 H7 LIG 1 -4.675 -5.747 -2.534 1.00 0.00 LIG
1340ATOM 6949 H8 LIG 1 -1.506 -0.465 -2.583 1.00 0.00 LIG
1341ATOM 6950 H9 LIG 1 -2.719 -0.257 -1.346 1.00 0.00 LIG
1342ATOM 6951 H10 LIG 1 -5.783 -2.932 -2.373 1.00 0.00 LIG
1343ATOM 6952 H11 LIG 1 -6.706 -4.358 -1.959 1.00 0.00 LIG
1344ATOM 6953 H12 LIG 1 -4.127 1.065 -2.886 1.00 0.00 LIG
1345ATOM 6954 H13 LIG 1 -2.992 0.794 -4.189 1.00 0.00 LIG
1346ATOM 6955 H14 LIG 1 -6.516 -5.286 -4.173 1.00 0.00 LIG
1347ATOM 6956 H15 LIG 1 -5.396 -4.034 -4.689 1.00 0.00 LIG
1348ATOM 6957 H16 LIG 1 -1.227 1.973 -2.966 1.00 0.00 LIG
1349ATOM 6958 H17 LIG 1 -2.250 2.176 -1.558 1.00 0.00 LIG
1350ATOM 6959 H18 LIG 1 -8.277 -3.524 -3.844 1.00 0.00 LIG
1351ATOM 6960 H19 LIG 1 -7.686 -3.638 -5.502 1.00 0.00 LIG
1352ATOM 6961 H20 LIG 1 -3.778 3.655 -2.805 1.00 0.00 LIG
1353ATOM 6962 H21 LIG 1 -3.019 3.257 -4.304 1.00 0.00 LIG
1354ATOM 6963 H22 LIG 1 -5.970 -1.786 -4.771 1.00 0.00 LIG
1355ATOM 6964 H23 LIG 1 -7.072 -1.514 -3.429 1.00 0.00 LIG
1356ATOM 6965 H24 LIG 1 -0.859 4.240 -3.384 1.00 0.00 LIG
1357ATOM 6966 H25 LIG 1 -1.745 4.781 -1.994 1.00 0.00 LIG
1358ATOM 6967 H26 LIG 1 -8.918 -1.117 -4.958 1.00 0.00 LIG
1359ATOM 6968 H27 LIG 1 -7.921 -1.535 -6.342 1.00 0.00 LIG
1360ATOM 6969 H28 LIG 1 -3.219 6.150 -3.396 1.00 0.00 LIG
1361ATOM 6970 H29 LIG 1 -2.543 5.447 -4.866 1.00 0.00 LIG
1362ATOM 6971 H30 LIG 1 -6.358 0.356 -5.799 1.00 0.00 LIG
1363ATOM 6972 H31 LIG 1 -7.354 0.743 -4.390 1.00 0.00 LIG
1364ATOM 6973 H32 LIG 1 -0.324 6.389 -4.356 1.00 0.00 LIG
1365ATOM 6974 H33 LIG 1 -0.936 7.058 -2.834 1.00 0.00 LIG
1366ATOM 6975 H34 LIG 1 -1.548 7.674 -4.385 1.00 0.00 LIG
1367ATOM 6976 H35 LIG 1 -9.120 1.309 -7.927 1.00 0.00 LIG
1368TER
1369REMARK Energy: -61.5008
1370REMARK SimpleFitness: -61.5008
1371REMARK FullFitness: -1968.4707
1372REMARK InterFull: -38.4162
1373REMARK IntraFull: -37.2764
1374REMARK solvFull: -2232.55
1375REMARK surfFull: 339.772
1376REMARK extraFull: 0.0
1377REMARK deltaGcompsolvpol: -2232.55
1378REMARK deltaGcompsolvnonpol: 339.772
1379REMARK deltaGprotsolvpol: -2238.93
1380REMARK deltaGprotsolvnonpol: 342.183
1381REMARK deltaGligsolvpol: -5.22841
1382REMARK deltaGligsolvnonpol: 7.94853
1383REMARK deltaGvdw: -38.4162
1384REMARK deltaGelec: 0.0
1385REMARK deltaG: -7.893758
1386REMARK Cluster: 2
1387REMARK ClusterRank: 2
1388ATOM 6921 O LIG 1 -8.687 0.643 -7.352 1.00 0.00 LIG
1389ATOM 6922 O1 LIG 1 -8.277 2.462 -6.081 1.00 0.00 LIG
1390ATOM 6923 C LIG 1 -2.954 -2.785 -2.133 1.00 0.00 LIG
1391ATOM 6924 C1 LIG 1 -3.359 -4.082 -2.814 1.00 0.00 LIG
1392ATOM 6925 C2 LIG 1 -3.315 -1.558 -2.953 1.00 0.00 LIG
1393ATOM 6926 C3 LIG 1 -4.606 -4.705 -2.211 1.00 0.00 LIG
1394ATOM 6927 C4 LIG 1 -2.579 -0.345 -2.423 1.00 0.00 LIG
1395ATOM 6928 C5 LIG 1 -5.889 -3.992 -2.586 1.00 0.00 LIG
1396ATOM 6929 C6 LIG 1 -3.071 0.912 -3.107 1.00 0.00 LIG
1397ATOM 6930 C7 LIG 1 -6.251 -4.234 -4.040 1.00 0.00 LIG
1398ATOM 6931 C8 LIG 1 -2.263 2.110 -2.648 1.00 0.00 LIG
1399ATOM 6932 C9 LIG 1 -7.406 -3.360 -4.483 1.00 0.00 LIG
1400ATOM 6933 C10 LIG 1 -2.820 3.394 -3.242 1.00 0.00 LIG
1401ATOM 6934 C11 LIG 1 -7.006 -1.900 -4.448 1.00 0.00 LIG
1402ATOM 6935 C12 LIG 1 -1.850 4.535 -3.049 1.00 0.00 LIG
1403ATOM 6936 C13 LIG 1 -7.899 -1.088 -5.345 1.00 0.00 LIG
1404ATOM 6937 C14 LIG 1 -2.309 5.739 -3.839 1.00 0.00 LIG
1405ATOM 6938 C15 LIG 1 -7.376 0.337 -5.401 1.00 0.00 LIG
1406ATOM 6939 C16 LIG 1 -1.214 6.779 -3.854 1.00 0.00 LIG
1407ATOM 6940 C17 LIG 1 -8.233 1.251 -6.232 1.00 0.00 LIG
1408ATOM 6941 H LIG 1 -1.872 -2.799 -2.009 1.00 0.00 LIG
1409ATOM 6942 H1 LIG 1 -3.379 -2.723 -1.130 1.00 0.00 LIG
1410ATOM 6943 H2 LIG 1 -2.545 -4.797 -2.667 1.00 0.00 LIG
1411ATOM 6944 H3 LIG 1 -3.460 -3.937 -3.891 1.00 0.00 LIG
1412ATOM 6945 H4 LIG 1 -4.391 -1.384 -2.920 1.00 0.00 LIG
1413ATOM 6946 H5 LIG 1 -3.050 -1.708 -4.001 1.00 0.00 LIG
1414ATOM 6947 H6 LIG 1 -4.503 -4.709 -1.122 1.00 0.00 LIG
1415ATOM 6948 H7 LIG 1 -4.675 -5.747 -2.534 1.00 0.00 LIG
1416ATOM 6949 H8 LIG 1 -1.506 -0.465 -2.583 1.00 0.00 LIG
1417ATOM 6950 H9 LIG 1 -2.719 -0.257 -1.346 1.00 0.00 LIG
1418ATOM 6951 H10 LIG 1 -5.783 -2.932 -2.373 1.00 0.00 LIG
1419ATOM 6952 H11 LIG 1 -6.706 -4.358 -1.959 1.00 0.00 LIG
1420ATOM 6953 H12 LIG 1 -4.127 1.065 -2.886 1.00 0.00 LIG
1421ATOM 6954 H13 LIG 1 -2.992 0.794 -4.189 1.00 0.00 LIG
1422ATOM 6955 H14 LIG 1 -6.516 -5.286 -4.173 1.00 0.00 LIG
1423ATOM 6956 H15 LIG 1 -5.396 -4.034 -4.689 1.00 0.00 LIG
1424ATOM 6957 H16 LIG 1 -1.227 1.973 -2.966 1.00 0.00 LIG
1425ATOM 6958 H17 LIG 1 -2.250 2.176 -1.558 1.00 0.00 LIG
1426ATOM 6959 H18 LIG 1 -8.277 -3.524 -3.844 1.00 0.00 LIG
1427ATOM 6960 H19 LIG 1 -7.686 -3.638 -5.502 1.00 0.00 LIG
1428ATOM 6961 H20 LIG 1 -3.778 3.655 -2.805 1.00 0.00 LIG
1429ATOM 6962 H21 LIG 1 -3.019 3.257 -4.304 1.00 0.00 LIG
1430ATOM 6963 H22 LIG 1 -5.970 -1.786 -4.771 1.00 0.00 LIG
1431ATOM 6964 H23 LIG 1 -7.072 -1.514 -3.429 1.00 0.00 LIG
1432ATOM 6965 H24 LIG 1 -0.859 4.240 -3.384 1.00 0.00 LIG
1433ATOM 6966 H25 LIG 1 -1.745 4.781 -1.994 1.00 0.00 LIG
1434ATOM 6967 H26 LIG 1 -8.918 -1.117 -4.958 1.00 0.00 LIG
1435ATOM 6968 H27 LIG 1 -7.921 -1.535 -6.342 1.00 0.00 LIG
1436ATOM 6969 H28 LIG 1 -3.219 6.150 -3.396 1.00 0.00 LIG
1437ATOM 6970 H29 LIG 1 -2.543 5.447 -4.866 1.00 0.00 LIG
1438ATOM 6971 H30 LIG 1 -6.358 0.356 -5.799 1.00 0.00 LIG
1439ATOM 6972 H31 LIG 1 -7.354 0.743 -4.390 1.00 0.00 LIG
1440ATOM 6973 H32 LIG 1 -0.324 6.389 -4.356 1.00 0.00 LIG
1441ATOM 6974 H33 LIG 1 -0.936 7.058 -2.834 1.00 0.00 LIG
1442ATOM 6975 H34 LIG 1 -1.548 7.674 -4.385 1.00 0.00 LIG
1443ATOM 6976 H35 LIG 1 -9.120 1.309 -7.927 1.00 0.00 LIG
1444TER
1445REMARK Energy: -61.5008
1446REMARK SimpleFitness: -61.5008
1447REMARK FullFitness: -1968.4707
1448REMARK InterFull: -38.4162
1449REMARK IntraFull: -37.2764
1450REMARK solvFull: -2232.55
1451REMARK surfFull: 339.772
1452REMARK extraFull: 0.0
1453REMARK deltaGcompsolvpol: -2232.55
1454REMARK deltaGcompsolvnonpol: 339.772
1455REMARK deltaGprotsolvpol: -2238.93
1456REMARK deltaGprotsolvnonpol: 342.183
1457REMARK deltaGligsolvpol: -5.22841
1458REMARK deltaGligsolvnonpol: 7.94853
1459REMARK deltaGvdw: -38.4162
1460REMARK deltaGelec: 0.0
1461REMARK deltaG: -7.893758
1462REMARK Cluster: 2
1463REMARK ClusterRank: 3
1464ATOM 6921 O LIG 1 -8.687 0.643 -7.352 1.00 0.00 LIG
1465ATOM 6922 O1 LIG 1 -8.277 2.462 -6.081 1.00 0.00 LIG
1466ATOM 6923 C LIG 1 -2.954 -2.785 -2.133 1.00 0.00 LIG
1467ATOM 6924 C1 LIG 1 -3.359 -4.082 -2.814 1.00 0.00 LIG
1468ATOM 6925 C2 LIG 1 -3.315 -1.558 -2.953 1.00 0.00 LIG
1469ATOM 6926 C3 LIG 1 -4.606 -4.705 -2.211 1.00 0.00 LIG
1470ATOM 6927 C4 LIG 1 -2.579 -0.345 -2.423 1.00 0.00 LIG
1471ATOM 6928 C5 LIG 1 -5.889 -3.992 -2.586 1.00 0.00 LIG
1472ATOM 6929 C6 LIG 1 -3.071 0.912 -3.107 1.00 0.00 LIG
1473ATOM 6930 C7 LIG 1 -6.251 -4.234 -4.040 1.00 0.00 LIG
1474ATOM 6931 C8 LIG 1 -2.263 2.110 -2.648 1.00 0.00 LIG
1475ATOM 6932 C9 LIG 1 -7.406 -3.360 -4.483 1.00 0.00 LIG
1476ATOM 6933 C10 LIG 1 -2.820 3.394 -3.242 1.00 0.00 LIG
1477ATOM 6934 C11 LIG 1 -7.006 -1.900 -4.448 1.00 0.00 LIG
1478ATOM 6935 C12 LIG 1 -1.850 4.535 -3.049 1.00 0.00 LIG
1479ATOM 6936 C13 LIG 1 -7.899 -1.088 -5.345 1.00 0.00 LIG
1480ATOM 6937 C14 LIG 1 -2.309 5.739 -3.839 1.00 0.00 LIG
1481ATOM 6938 C15 LIG 1 -7.376 0.337 -5.401 1.00 0.00 LIG
1482ATOM 6939 C16 LIG 1 -1.214 6.779 -3.854 1.00 0.00 LIG
1483ATOM 6940 C17 LIG 1 -8.233 1.251 -6.232 1.00 0.00 LIG
1484ATOM 6941 H LIG 1 -1.872 -2.799 -2.009 1.00 0.00 LIG
1485ATOM 6942 H1 LIG 1 -3.379 -2.723 -1.130 1.00 0.00 LIG
1486ATOM 6943 H2 LIG 1 -2.545 -4.797 -2.667 1.00 0.00 LIG
1487ATOM 6944 H3 LIG 1 -3.460 -3.937 -3.891 1.00 0.00 LIG
1488ATOM 6945 H4 LIG 1 -4.391 -1.384 -2.920 1.00 0.00 LIG
1489ATOM 6946 H5 LIG 1 -3.050 -1.708 -4.001 1.00 0.00 LIG
1490ATOM 6947 H6 LIG 1 -4.503 -4.709 -1.122 1.00 0.00 LIG
1491ATOM 6948 H7 LIG 1 -4.675 -5.747 -2.534 1.00 0.00 LIG
1492ATOM 6949 H8 LIG 1 -1.506 -0.465 -2.583 1.00 0.00 LIG
1493ATOM 6950 H9 LIG 1 -2.719 -0.257 -1.346 1.00 0.00 LIG
1494ATOM 6951 H10 LIG 1 -5.783 -2.932 -2.373 1.00 0.00 LIG
1495ATOM 6952 H11 LIG 1 -6.706 -4.358 -1.959 1.00 0.00 LIG
1496ATOM 6953 H12 LIG 1 -4.127 1.065 -2.886 1.00 0.00 LIG
1497ATOM 6954 H13 LIG 1 -2.992 0.794 -4.189 1.00 0.00 LIG
1498ATOM 6955 H14 LIG 1 -6.516 -5.286 -4.173 1.00 0.00 LIG
1499ATOM 6956 H15 LIG 1 -5.396 -4.034 -4.689 1.00 0.00 LIG
1500ATOM 6957 H16 LIG 1 -1.227 1.973 -2.966 1.00 0.00 LIG
1501ATOM 6958 H17 LIG 1 -2.250 2.176 -1.558 1.00 0.00 LIG
1502ATOM 6959 H18 LIG 1 -8.277 -3.524 -3.844 1.00 0.00 LIG
1503ATOM 6960 H19 LIG 1 -7.686 -3.638 -5.502 1.00 0.00 LIG
1504ATOM 6961 H20 LIG 1 -3.778 3.655 -2.805 1.00 0.00 LIG
1505ATOM 6962 H21 LIG 1 -3.019 3.257 -4.304 1.00 0.00 LIG
1506ATOM 6963 H22 LIG 1 -5.970 -1.786 -4.771 1.00 0.00 LIG
1507ATOM 6964 H23 LIG 1 -7.072 -1.514 -3.429 1.00 0.00 LIG
1508ATOM 6965 H24 LIG 1 -0.859 4.240 -3.384 1.00 0.00 LIG
1509ATOM 6966 H25 LIG 1 -1.745 4.781 -1.994 1.00 0.00 LIG
1510ATOM 6967 H26 LIG 1 -8.918 -1.117 -4.958 1.00 0.00 LIG
1511ATOM 6968 H27 LIG 1 -7.921 -1.535 -6.342 1.00 0.00 LIG
1512ATOM 6969 H28 LIG 1 -3.219 6.150 -3.396 1.00 0.00 LIG
1513ATOM 6970 H29 LIG 1 -2.543 5.447 -4.866 1.00 0.00 LIG
1514ATOM 6971 H30 LIG 1 -6.358 0.356 -5.799 1.00 0.00 LIG
1515ATOM 6972 H31 LIG 1 -7.354 0.743 -4.390 1.00 0.00 LIG
1516ATOM 6973 H32 LIG 1 -0.324 6.389 -4.356 1.00 0.00 LIG
1517ATOM 6974 H33 LIG 1 -0.936 7.058 -2.834 1.00 0.00 LIG
1518ATOM 6975 H34 LIG 1 -1.548 7.674 -4.385 1.00 0.00 LIG
1519ATOM 6976 H35 LIG 1 -9.120 1.309 -7.927 1.00 0.00 LIG
1520TER
1521REMARK Energy: -61.5009
1522REMARK SimpleFitness: -61.5009
1523REMARK FullFitness: -1968.4695
1524REMARK InterFull: -38.4068
1525REMARK IntraFull: -37.2847
1526REMARK solvFull: -2232.55
1527REMARK surfFull: 339.772
1528REMARK extraFull: 0.0
1529REMARK deltaGcompsolvpol: -2232.55
1530REMARK deltaGcompsolvnonpol: 339.772
1531REMARK deltaGprotsolvpol: -2238.93
1532REMARK deltaGprotsolvnonpol: 342.183
1533REMARK deltaGligsolvpol: -5.22848
1534REMARK deltaGligsolvnonpol: 7.94839
1535REMARK deltaGvdw: -38.4068
1536REMARK deltaGelec: 0.0
1537REMARK deltaG: -7.892851
1538REMARK Cluster: 2
1539REMARK ClusterRank: 4
1540ATOM 6921 O LIG 1 -8.688 0.648 -7.352 1.00 0.00 LIG
1541ATOM 6922 O1 LIG 1 -8.278 2.466 -6.078 1.00 0.00 LIG
1542ATOM 6923 C LIG 1 -2.955 -2.786 -2.134 1.00 0.00 LIG
1543ATOM 6924 C1 LIG 1 -3.360 -4.083 -2.814 1.00 0.00 LIG
1544ATOM 6925 C2 LIG 1 -3.315 -1.558 -2.953 1.00 0.00 LIG
1545ATOM 6926 C3 LIG 1 -4.608 -4.705 -2.212 1.00 0.00 LIG
1546ATOM 6927 C4 LIG 1 -2.579 -0.346 -2.423 1.00 0.00 LIG
1547ATOM 6928 C5 LIG 1 -5.891 -3.991 -2.587 1.00 0.00 LIG
1548ATOM 6929 C6 LIG 1 -3.071 0.911 -3.106 1.00 0.00 LIG
1549ATOM 6930 C7 LIG 1 -6.252 -4.232 -4.041 1.00 0.00 LIG
1550ATOM 6931 C8 LIG 1 -2.263 2.110 -2.648 1.00 0.00 LIG
1551ATOM 6932 C9 LIG 1 -7.406 -3.357 -4.484 1.00 0.00 LIG
1552ATOM 6933 C10 LIG 1 -2.819 3.393 -3.242 1.00 0.00 LIG
1553ATOM 6934 C11 LIG 1 -7.006 -1.897 -4.449 1.00 0.00 LIG
1554ATOM 6935 C12 LIG 1 -1.850 4.535 -3.049 1.00 0.00 LIG
1555ATOM 6936 C13 LIG 1 -7.898 -1.084 -5.346 1.00 0.00 LIG
1556ATOM 6937 C14 LIG 1 -2.309 5.738 -3.838 1.00 0.00 LIG
1557ATOM 6938 C15 LIG 1 -7.375 0.340 -5.402 1.00 0.00 LIG
1558ATOM 6939 C16 LIG 1 -1.215 6.778 -3.854 1.00 0.00 LIG
1559ATOM 6940 C17 LIG 1 -8.234 1.255 -6.231 1.00 0.00 LIG
1560ATOM 6941 H LIG 1 -1.872 -2.800 -2.010 1.00 0.00 LIG
1561ATOM 6942 H1 LIG 1 -3.379 -2.724 -1.130 1.00 0.00 LIG
1562ATOM 6943 H2 LIG 1 -2.547 -4.798 -2.667 1.00 0.00 LIG
1563ATOM 6944 H3 LIG 1 -3.461 -3.938 -3.892 1.00 0.00 LIG
1564ATOM 6945 H4 LIG 1 -4.391 -1.384 -2.920 1.00 0.00 LIG
1565ATOM 6946 H5 LIG 1 -3.050 -1.709 -4.001 1.00 0.00 LIG
1566ATOM 6947 H6 LIG 1 -4.506 -4.709 -1.123 1.00 0.00 LIG
1567ATOM 6948 H7 LIG 1 -4.678 -5.747 -2.535 1.00 0.00 LIG
1568ATOM 6949 H8 LIG 1 -1.506 -0.466 -2.583 1.00 0.00 LIG
1569ATOM 6950 H9 LIG 1 -2.719 -0.258 -1.346 1.00 0.00 LIG
1570ATOM 6951 H10 LIG 1 -5.784 -2.931 -2.374 1.00 0.00 LIG
1571ATOM 6952 H11 LIG 1 -6.708 -4.356 -1.961 1.00 0.00 LIG
1572ATOM 6953 H12 LIG 1 -4.127 1.065 -2.886 1.00 0.00 LIG
1573ATOM 6954 H13 LIG 1 -2.992 0.794 -4.189 1.00 0.00 LIG
1574ATOM 6955 H14 LIG 1 -6.517 -5.284 -4.175 1.00 0.00 LIG
1575ATOM 6956 H15 LIG 1 -5.396 -4.032 -4.690 1.00 0.00 LIG
1576ATOM 6957 H16 LIG 1 -1.227 1.973 -2.965 1.00 0.00 LIG
1577ATOM 6958 H17 LIG 1 -2.250 2.175 -1.558 1.00 0.00 LIG
1578ATOM 6959 H18 LIG 1 -8.278 -3.521 -3.846 1.00 0.00 LIG
1579ATOM 6960 H19 LIG 1 -7.686 -3.634 -5.504 1.00 0.00 LIG
1580ATOM 6961 H20 LIG 1 -3.778 3.654 -2.805 1.00 0.00 LIG
1581ATOM 6962 H21 LIG 1 -3.019 3.256 -4.304 1.00 0.00 LIG
1582ATOM 6963 H22 LIG 1 -5.969 -1.784 -4.772 1.00 0.00 LIG
1583ATOM 6964 H23 LIG 1 -7.071 -1.511 -3.430 1.00 0.00 LIG
1584ATOM 6965 H24 LIG 1 -0.859 4.240 -3.384 1.00 0.00 LIG
1585ATOM 6966 H25 LIG 1 -1.745 4.780 -1.994 1.00 0.00 LIG
1586ATOM 6967 H26 LIG 1 -8.918 -1.114 -4.959 1.00 0.00 LIG
1587ATOM 6968 H27 LIG 1 -7.920 -1.531 -6.343 1.00 0.00 LIG
1588ATOM 6969 H28 LIG 1 -3.220 6.149 -3.395 1.00 0.00 LIG
1589ATOM 6970 H29 LIG 1 -2.544 5.446 -4.865 1.00 0.00 LIG
1590ATOM 6971 H30 LIG 1 -6.358 0.360 -5.801 1.00 0.00 LIG
1591ATOM 6972 H31 LIG 1 -7.352 0.746 -4.391 1.00 0.00 LIG
1592ATOM 6973 H32 LIG 1 -0.325 6.389 -4.356 1.00 0.00 LIG
1593ATOM 6974 H33 LIG 1 -0.936 7.058 -2.835 1.00 0.00 LIG
1594ATOM 6975 H34 LIG 1 -1.549 7.674 -4.385 1.00 0.00 LIG
1595ATOM 6976 H35 LIG 1 -9.121 1.314 -7.926 1.00 0.00 LIG
1596TER
1597REMARK Energy: -45.7498
1598REMARK SimpleFitness: -45.7498
1599REMARK FullFitness: -1949.3867
1600REMARK InterFull: -29.2638
1601REMARK IntraFull: -29.1049
1602REMARK solvFull: -2230.8
1603REMARK surfFull: 339.782
1604REMARK extraFull: 0.0
1605REMARK deltaGcompsolvpol: -2230.8
1606REMARK deltaGcompsolvnonpol: 339.782
1607REMARK deltaGprotsolvpol: -2238.93
1608REMARK deltaGprotsolvnonpol: 342.183
1609REMARK deltaGligsolvpol: -2.31227
1610REMARK deltaGligsolvnonpol: 7.57081
1611REMARK deltaGvdw: -29.2638
1612REMARK deltaGelec: 0.0
1613REMARK deltaG: -7.062629
1614REMARK Cluster: 2
1615REMARK ClusterRank: 5
1616ATOM 6921 O LIG 1 -5.793 0.704 -5.003 1.00 0.00 LIG
1617ATOM 6922 O1 LIG 1 -7.787 1.753 -5.134 1.00 0.00 LIG
1618ATOM 6923 C LIG 1 -3.590 -2.442 -2.841 1.00 0.00 LIG
1619ATOM 6924 C1 LIG 1 -3.154 -3.768 -2.254 1.00 0.00 LIG
1620ATOM 6925 C2 LIG 1 -2.677 -1.325 -2.408 1.00 0.00 LIG
1621ATOM 6926 C3 LIG 1 -4.302 -4.747 -2.084 1.00 0.00 LIG
1622ATOM 6927 C4 LIG 1 -3.105 -0.073 -3.115 1.00 0.00 LIG
1623ATOM 6928 C5 LIG 1 -5.272 -4.808 -3.257 1.00 0.00 LIG
1624ATOM 6929 C6 LIG 1 -2.321 1.113 -2.619 1.00 0.00 LIG
1625ATOM 6930 C7 LIG 1 -6.598 -4.210 -2.825 1.00 0.00 LIG
1626ATOM 6931 C8 LIG 1 -3.000 2.333 -3.179 1.00 0.00 LIG
1627ATOM 6932 C9 LIG 1 -7.612 -4.165 -3.947 1.00 0.00 LIG
1628ATOM 6933 C10 LIG 1 -2.260 3.600 -2.824 1.00 0.00 LIG
1629ATOM 6934 C11 LIG 1 -7.393 -3.063 -4.962 1.00 0.00 LIG
1630ATOM 6935 C12 LIG 1 -2.694 4.815 -3.625 1.00 0.00 LIG
1631ATOM 6936 C13 LIG 1 -7.342 -1.686 -4.326 1.00 0.00 LIG
1632ATOM 6937 C14 LIG 1 -4.131 5.239 -3.414 1.00 0.00 LIG
1633ATOM 6938 C15 LIG 1 -7.686 -0.645 -5.373 1.00 0.00 LIG
1634ATOM 6939 C16 LIG 1 -5.105 4.518 -4.328 1.00 0.00 LIG
1635ATOM 6940 C17 LIG 1 -7.143 0.719 -5.062 1.00 0.00 LIG
1636ATOM 6941 H LIG 1 -4.600 -2.197 -2.519 1.00 0.00 LIG
1637ATOM 6942 H1 LIG 1 -3.607 -2.505 -3.932 1.00 0.00 LIG
1638ATOM 6943 H2 LIG 1 -2.682 -3.608 -1.281 1.00 0.00 LIG
1639ATOM 6944 H3 LIG 1 -2.398 -4.214 -2.902 1.00 0.00 LIG
1640ATOM 6945 H4 LIG 1 -1.639 -1.541 -2.643 1.00 0.00 LIG
1641ATOM 6946 H5 LIG 1 -2.740 -1.190 -1.327 1.00 0.00 LIG
1642ATOM 6947 H6 LIG 1 -4.850 -4.481 -1.176 1.00 0.00 LIG
1643ATOM 6948 H7 LIG 1 -3.879 -5.741 -1.913 1.00 0.00 LIG
1644ATOM 6949 H8 LIG 1 -4.170 0.091 -2.939 1.00 0.00 LIG
1645ATOM 6950 H9 LIG 1 -2.969 -0.185 -4.194 1.00 0.00 LIG
1646ATOM 6951 H10 LIG 1 -5.442 -5.855 -3.523 1.00 0.00 LIG
1647ATOM 6952 H11 LIG 1 -4.877 -4.319 -4.150 1.00 0.00 LIG
1648ATOM 6953 H12 LIG 1 -1.281 1.058 -2.951 1.00 0.00 LIG
1649ATOM 6954 H13 LIG 1 -2.323 1.147 -1.527 1.00 0.00 LIG
1650ATOM 6955 H14 LIG 1 -6.450 -3.223 -2.384 1.00 0.00 LIG
1651ATOM 6956 H15 LIG 1 -7.012 -4.830 -2.029 1.00 0.00 LIG
1652ATOM 6957 H16 LIG 1 -4.009 2.356 -2.804 1.00 0.00 LIG
1653ATOM 6958 H17 LIG 1 -3.128 2.242 -4.254 1.00 0.00 LIG
1654ATOM 6959 H18 LIG 1 -8.589 -3.998 -3.501 1.00 0.00 LIG
1655ATOM 6960 H19 LIG 1 -7.646 -5.133 -4.454 1.00 0.00 LIG
1656ATOM 6961 H20 LIG 1 -1.205 3.443 -3.035 1.00 0.00 LIG
1657ATOM 6962 H21 LIG 1 -2.352 3.790 -1.754 1.00 0.00 LIG
1658ATOM 6963 H22 LIG 1 -8.215 -3.095 -5.683 1.00 0.00 LIG
1659ATOM 6964 H23 LIG 1 -6.476 -3.251 -5.520 1.00 0.00 LIG
1660ATOM 6965 H24 LIG 1 -2.519 4.646 -4.687 1.00 0.00 LIG
1661ATOM 6966 H25 LIG 1 -2.049 5.647 -3.329 1.00 0.00 LIG
1662ATOM 6967 H26 LIG 1 -6.350 -1.519 -3.897 1.00 0.00 LIG
1663ATOM 6968 H27 LIG 1 -8.063 -1.619 -3.508 1.00 0.00 LIG
1664ATOM 6969 H28 LIG 1 -4.189 6.303 -3.632 1.00 0.00 LIG
1665ATOM 6970 H29 LIG 1 -4.420 5.138 -2.372 1.00 0.00 LIG
1666ATOM 6971 H30 LIG 1 -8.768 -0.571 -5.465 1.00 0.00 LIG
1667ATOM 6972 H31 LIG 1 -7.313 -0.941 -6.347 1.00 0.00 LIG
1668ATOM 6973 H32 LIG 1 -5.300 3.499 -3.999 1.00 0.00 LIG
1669ATOM 6974 H33 LIG 1 -4.707 4.441 -5.333 1.00 0.00 LIG
1670ATOM 6975 H34 LIG 1 -6.062 5.045 -4.358 1.00 0.00 LIG
1671ATOM 6976 H35 LIG 1 -5.457 1.622 -4.930 1.00 0.00 LIG
1672TER
1673REMARK Energy: -45.7446
1674REMARK SimpleFitness: -45.7446
1675REMARK FullFitness: -1949.3582
1676REMARK InterFull: -29.3426
1677REMARK IntraFull: -29.0646
1678REMARK solvFull: -2230.73
1679REMARK surfFull: 339.779
1680REMARK extraFull: 0.0
1681REMARK deltaGcompsolvpol: -2230.73
1682REMARK deltaGcompsolvnonpol: 339.779
1683REMARK deltaGprotsolvpol: -2238.93
1684REMARK deltaGprotsolvnonpol: 342.183
1685REMARK deltaGligsolvpol: -2.30315
1686REMARK deltaGligsolvnonpol: 7.56644
1687REMARK deltaGvdw: -29.3426
1688REMARK deltaGelec: 0.0
1689REMARK deltaG: -7.066226
1690REMARK Cluster: 2
1691REMARK ClusterRank: 6
1692ATOM 6921 O LIG 1 -5.779 0.713 -5.015 1.00 0.00 LIG
1693ATOM 6922 O1 LIG 1 -7.766 1.776 -5.127 1.00 0.00 LIG
1694ATOM 6923 C LIG 1 -3.602 -2.449 -2.848 1.00 0.00 LIG
1695ATOM 6924 C1 LIG 1 -3.169 -3.780 -2.273 1.00 0.00 LIG
1696ATOM 6925 C2 LIG 1 -2.686 -1.336 -2.410 1.00 0.00 LIG
1697ATOM 6926 C3 LIG 1 -4.320 -4.757 -2.112 1.00 0.00 LIG
1698ATOM 6927 C4 LIG 1 -3.110 -0.082 -3.115 1.00 0.00 LIG
1699ATOM 6928 C5 LIG 1 -5.290 -4.805 -3.285 1.00 0.00 LIG
1700ATOM 6929 C6 LIG 1 -2.325 1.102 -2.616 1.00 0.00 LIG
1701ATOM 6930 C7 LIG 1 -6.616 -4.209 -2.847 1.00 0.00 LIG
1702ATOM 6931 C8 LIG 1 -3.002 2.322 -3.178 1.00 0.00 LIG
1703ATOM 6932 C9 LIG 1 -7.629 -4.149 -3.970 1.00 0.00 LIG
1704ATOM 6933 C10 LIG 1 -2.263 3.589 -2.819 1.00 0.00 LIG
1705ATOM 6934 C11 LIG 1 -7.404 -3.043 -4.979 1.00 0.00 LIG
1706ATOM 6935 C12 LIG 1 -2.692 4.805 -3.621 1.00 0.00 LIG
1707ATOM 6936 C13 LIG 1 -7.344 -1.669 -4.336 1.00 0.00 LIG
1708ATOM 6937 C14 LIG 1 -4.130 5.231 -3.419 1.00 0.00 LIG
1709ATOM 6938 C15 LIG 1 -7.683 -0.622 -5.378 1.00 0.00 LIG
1710ATOM 6939 C16 LIG 1 -5.099 4.508 -4.335 1.00 0.00 LIG
1711ATOM 6940 C17 LIG 1 -7.129 0.737 -5.065 1.00 0.00 LIG
1712ATOM 6941 H LIG 1 -4.611 -2.203 -2.522 1.00 0.00 LIG
1713ATOM 6942 H1 LIG 1 -3.622 -2.503 -3.940 1.00 0.00 LIG
1714ATOM 6943 H2 LIG 1 -2.696 -3.630 -1.299 1.00 0.00 LIG
1715ATOM 6944 H3 LIG 1 -2.416 -4.222 -2.927 1.00 0.00 LIG
1716ATOM 6945 H4 LIG 1 -1.648 -1.554 -2.644 1.00 0.00 LIG
1717ATOM 6946 H5 LIG 1 -2.750 -1.204 -1.329 1.00 0.00 LIG
1718ATOM 6947 H6 LIG 1 -4.867 -4.496 -1.202 1.00 0.00 LIG
1719ATOM 6948 H7 LIG 1 -3.901 -5.754 -1.949 1.00 0.00 LIG
1720ATOM 6949 H8 LIG 1 -4.175 0.084 -2.941 1.00 0.00 LIG
1721ATOM 6950 H9 LIG 1 -2.973 -0.192 -4.194 1.00 0.00 LIG
1722ATOM 6951 H10 LIG 1 -5.463 -5.848 -3.562 1.00 0.00 LIG
1723ATOM 6952 H11 LIG 1 -4.895 -4.307 -4.174 1.00 0.00 LIG
1724ATOM 6953 H12 LIG 1 -1.285 1.046 -2.944 1.00 0.00 LIG
1725ATOM 6954 H13 LIG 1 -2.331 1.134 -1.524 1.00 0.00 LIG
1726ATOM 6955 H14 LIG 1 -6.467 -3.227 -2.396 1.00 0.00 LIG
1727ATOM 6956 H15 LIG 1 -7.031 -4.839 -2.058 1.00 0.00 LIG
1728ATOM 6957 H16 LIG 1 -4.013 2.346 -2.806 1.00 0.00 LIG
1729ATOM 6958 H17 LIG 1 -3.126 2.232 -4.252 1.00 0.00 LIG
1730ATOM 6959 H18 LIG 1 -8.605 -3.979 -3.523 1.00 0.00 LIG
1731ATOM 6960 H19 LIG 1 -7.670 -5.114 -4.483 1.00 0.00 LIG
1732ATOM 6961 H20 LIG 1 -1.208 3.431 -3.025 1.00 0.00 LIG
1733ATOM 6962 H21 LIG 1 -2.359 3.778 -1.749 1.00 0.00 LIG
1734ATOM 6963 H22 LIG 1 -8.227 -3.065 -5.698 1.00 0.00 LIG
1735ATOM 6964 H23 LIG 1 -6.489 -3.233 -5.538 1.00 0.00 LIG
1736ATOM 6965 H24 LIG 1 -2.510 4.638 -4.682 1.00 0.00 LIG
1737ATOM 6966 H25 LIG 1 -2.049 5.636 -3.319 1.00 0.00 LIG
1738ATOM 6967 H26 LIG 1 -6.351 -1.509 -3.906 1.00 0.00 LIG
1739ATOM 6968 H27 LIG 1 -8.064 -1.602 -3.517 1.00 0.00 LIG
1740ATOM 6969 H28 LIG 1 -4.186 6.295 -3.639 1.00 0.00 LIG
1741ATOM 6970 H29 LIG 1 -4.424 5.132 -2.377 1.00 0.00 LIG
1742ATOM 6971 H30 LIG 1 -8.764 -0.539 -5.466 1.00 0.00 LIG
1743ATOM 6972 H31 LIG 1 -7.317 -0.917 -6.355 1.00 0.00 LIG
1744ATOM 6973 H32 LIG 1 -5.301 3.492 -4.001 1.00 0.00 LIG
1745ATOM 6974 H33 LIG 1 -4.693 4.422 -5.337 1.00 0.00 LIG
1746ATOM 6975 H34 LIG 1 -6.053 5.038 -4.377 1.00 0.00 LIG
1747ATOM 6976 H35 LIG 1 -5.436 1.628 -4.938 1.00 0.00 LIG
1748TER
1749REMARK Energy: -45.7222
1750REMARK SimpleFitness: -45.7222
1751REMARK FullFitness: -1949.2539
1752REMARK InterFull: -29.3806
1753REMARK IntraFull: -28.9664
1754REMARK solvFull: -2230.68
1755REMARK surfFull: 339.773
1756REMARK extraFull: 0.0
1757REMARK deltaGcompsolvpol: -2230.68
1758REMARK deltaGcompsolvnonpol: 339.773
1759REMARK deltaGprotsolvpol: -2238.93
1760REMARK deltaGprotsolvnonpol: 342.183
1761REMARK deltaGligsolvpol: -2.33062
1762REMARK deltaGligsolvnonpol: 7.57445
1763REMARK deltaGvdw: -29.3806
1764REMARK deltaGelec: 0.0
1765REMARK deltaG: -7.0664
1766REMARK Cluster: 2
1767REMARK ClusterRank: 7
1768ATOM 6921 O LIG 1 -5.789 0.697 -5.040 1.00 0.00 LIG
1769ATOM 6922 O1 LIG 1 -7.781 1.751 -5.139 1.00 0.00 LIG
1770ATOM 6923 C LIG 1 -3.610 -2.466 -2.852 1.00 0.00 LIG
1771ATOM 6924 C1 LIG 1 -3.171 -3.801 -2.291 1.00 0.00 LIG
1772ATOM 6925 C2 LIG 1 -2.694 -1.354 -2.412 1.00 0.00 LIG
1773ATOM 6926 C3 LIG 1 -4.319 -4.783 -2.134 1.00 0.00 LIG
1774ATOM 6927 C4 LIG 1 -3.118 -0.099 -3.117 1.00 0.00 LIG
1775ATOM 6928 C5 LIG 1 -5.290 -4.825 -3.307 1.00 0.00 LIG
1776ATOM 6929 C6 LIG 1 -2.334 1.085 -2.615 1.00 0.00 LIG
1777ATOM 6930 C7 LIG 1 -6.617 -4.234 -2.863 1.00 0.00 LIG
1778ATOM 6931 C8 LIG 1 -3.010 2.305 -3.178 1.00 0.00 LIG
1779ATOM 6932 C9 LIG 1 -7.632 -4.173 -3.984 1.00 0.00 LIG
1780ATOM 6933 C10 LIG 1 -2.271 3.571 -2.812 1.00 0.00 LIG
1781ATOM 6934 C11 LIG 1 -7.406 -3.071 -4.998 1.00 0.00 LIG
1782ATOM 6935 C12 LIG 1 -2.692 4.791 -3.614 1.00 0.00 LIG
1783ATOM 6936 C13 LIG 1 -7.312 -1.698 -4.356 1.00 0.00 LIG
1784ATOM 6937 C14 LIG 1 -4.132 5.218 -3.428 1.00 0.00 LIG
1785ATOM 6938 C15 LIG 1 -7.691 -0.647 -5.381 1.00 0.00 LIG
1786ATOM 6939 C16 LIG 1 -5.090 4.490 -4.353 1.00 0.00 LIG
1787ATOM 6940 C17 LIG 1 -7.140 0.714 -5.074 1.00 0.00 LIG
1788ATOM 6941 H LIG 1 -4.617 -2.226 -2.518 1.00 0.00 LIG
1789ATOM 6942 H1 LIG 1 -3.636 -2.512 -3.944 1.00 0.00 LIG
1790ATOM 6943 H2 LIG 1 -2.695 -3.658 -1.317 1.00 0.00 LIG
1791ATOM 6944 H3 LIG 1 -2.418 -4.235 -2.950 1.00 0.00 LIG
1792ATOM 6945 H4 LIG 1 -1.656 -1.571 -2.645 1.00 0.00 LIG
1793ATOM 6946 H5 LIG 1 -2.758 -1.224 -1.330 1.00 0.00 LIG
1794ATOM 6947 H6 LIG 1 -4.864 -4.530 -1.221 1.00 0.00 LIG
1795ATOM 6948 H7 LIG 1 -3.895 -5.779 -1.981 1.00 0.00 LIG
1796ATOM 6949 H8 LIG 1 -4.184 0.065 -2.945 1.00 0.00 LIG
1797ATOM 6950 H9 LIG 1 -2.978 -0.208 -4.196 1.00 0.00 LIG
1798ATOM 6951 H10 LIG 1 -5.461 -5.867 -3.590 1.00 0.00 LIG
1799ATOM 6952 H11 LIG 1 -4.898 -4.320 -4.193 1.00 0.00 LIG
1800ATOM 6953 H12 LIG 1 -1.294 1.029 -2.942 1.00 0.00 LIG
1801ATOM 6954 H13 LIG 1 -2.342 1.117 -1.524 1.00 0.00 LIG
1802ATOM 6955 H14 LIG 1 -6.469 -3.255 -2.407 1.00 0.00 LIG
1803ATOM 6956 H15 LIG 1 -7.029 -4.868 -2.076 1.00 0.00 LIG
1804ATOM 6957 H16 LIG 1 -4.022 2.328 -2.810 1.00 0.00 LIG
1805ATOM 6958 H17 LIG 1 -3.129 2.217 -4.253 1.00 0.00 LIG
1806ATOM 6959 H18 LIG 1 -8.605 -3.994 -3.533 1.00 0.00 LIG
1807ATOM 6960 H19 LIG 1 -7.682 -5.139 -4.493 1.00 0.00 LIG
1808ATOM 6961 H20 LIG 1 -1.216 3.411 -3.013 1.00 0.00 LIG
1809ATOM 6962 H21 LIG 1 -2.372 3.758 -1.743 1.00 0.00 LIG
1810ATOM 6963 H22 LIG 1 -8.241 -3.081 -5.704 1.00 0.00 LIG
1811ATOM 6964 H23 LIG 1 -6.503 -3.275 -5.572 1.00 0.00 LIG
1812ATOM 6965 H24 LIG 1 -2.499 4.626 -4.673 1.00 0.00 LIG
1813ATOM 6966 H25 LIG 1 -2.051 5.620 -3.304 1.00 0.00 LIG
1814ATOM 6967 H26 LIG 1 -6.302 -1.543 -3.968 1.00 0.00 LIG
1815ATOM 6968 H27 LIG 1 -7.998 -1.628 -3.507 1.00 0.00 LIG
1816ATOM 6969 H28 LIG 1 -4.184 6.281 -3.654 1.00 0.00 LIG
1817ATOM 6970 H29 LIG 1 -4.437 5.125 -2.389 1.00 0.00 LIG
1818ATOM 6971 H30 LIG 1 -8.775 -0.573 -5.432 1.00 0.00 LIG
1819ATOM 6972 H31 LIG 1 -7.355 -0.933 -6.371 1.00 0.00 LIG
1820ATOM 6973 H32 LIG 1 -5.313 3.484 -4.003 1.00 0.00 LIG
1821ATOM 6974 H33 LIG 1 -4.660 4.379 -5.343 1.00 0.00 LIG
1822ATOM 6975 H34 LIG 1 -6.036 5.031 -4.428 1.00 0.00 LIG
1823ATOM 6976 H35 LIG 1 -5.450 1.615 -4.978 1.00 0.00 LIG
1824TER
1825REMARK Energy: -67.9312
1826REMARK SimpleFitness: -67.9312
1827REMARK FullFitness: -1966.7615
1828REMARK InterFull: -45.1738
1829REMARK IntraFull: -39.7466
1830REMARK solvFull: -2222.83
1831REMARK surfFull: 340.989
1832REMARK extraFull: 0.0
1833REMARK deltaGcompsolvpol: -2222.83
1834REMARK deltaGcompsolvnonpol: 340.989
1835REMARK deltaGprotsolvpol: -2238.93
1836REMARK deltaGprotsolvnonpol: 342.183
1837REMARK deltaGligsolvpol: -5.29395
1838REMARK deltaGligsolvnonpol: 7.7804
1839REMARK deltaGvdw: -45.1738
1840REMARK deltaGelec: 0.0
1841REMARK deltaG: -7.803119
1842REMARK Cluster: 3
1843REMARK ClusterRank: 0
1844ATOM 6921 O LIG 1 -4.382 -6.209 -2.284 1.00 0.00 LIG
1845ATOM 6922 O1 LIG 1 -4.084 -8.449 -2.083 1.00 0.00 LIG
1846ATOM 6923 C LIG 1 1.074 -14.504 -4.245 1.00 0.00 LIG
1847ATOM 6924 C1 LIG 1 1.199 -13.028 -3.940 1.00 0.00 LIG
1848ATOM 6925 C2 LIG 1 2.427 -15.193 -4.245 1.00 0.00 LIG
1849ATOM 6926 C3 LIG 1 1.496 -12.783 -2.472 1.00 0.00 LIG
1850ATOM 6927 C4 LIG 1 2.299 -16.638 -4.685 1.00 0.00 LIG
1851ATOM 6928 C5 LIG 1 1.608 -11.301 -2.175 1.00 0.00 LIG
1852ATOM 6929 C6 LIG 1 2.042 -16.737 -6.175 1.00 0.00 LIG
1853ATOM 6930 C7 LIG 1 0.265 -10.608 -2.291 1.00 0.00 LIG
1854ATOM 6931 C8 LIG 1 1.892 -18.185 -6.577 1.00 0.00 LIG
1855ATOM 6932 C9 LIG 1 0.410 -9.152 -1.908 1.00 0.00 LIG
1856ATOM 6933 C10 LIG 1 1.579 -18.246 -8.053 1.00 0.00 LIG
1857ATOM 6934 C11 LIG 1 -0.916 -8.427 -1.900 1.00 0.00 LIG
1858ATOM 6935 C12 LIG 1 1.348 -19.675 -8.489 1.00 0.00 LIG
1859ATOM 6936 C13 LIG 1 -1.499 -8.257 -3.288 1.00 0.00 LIG
1860ATOM 6937 C14 LIG 1 1.179 -19.769 -9.993 1.00 0.00 LIG
1861ATOM 6938 C15 LIG 1 -2.484 -7.104 -3.316 1.00 0.00 LIG
1862ATOM 6939 C16 LIG 1 -0.084 -19.079 -10.461 1.00 0.00 LIG
1863ATOM 6940 C17 LIG 1 -3.694 -7.358 -2.467 1.00 0.00 LIG
1864ATOM 6941 H LIG 1 0.602 -14.605 -5.224 1.00 0.00 LIG
1865ATOM 6942 H1 LIG 1 0.415 -14.981 -3.515 1.00 0.00 LIG
1866ATOM 6943 H2 LIG 1 0.257 -12.549 -4.214 1.00 0.00 LIG
1867ATOM 6944 H3 LIG 1 1.983 -12.584 -4.559 1.00 0.00 LIG
1868ATOM 6945 H4 LIG 1 2.852 -15.168 -3.238 1.00 0.00 LIG
1869ATOM 6946 H5 LIG 1 3.117 -14.663 -4.907 1.00 0.00 LIG
1870ATOM 6947 H6 LIG 1 2.438 -13.266 -2.199 1.00 0.00 LIG
1871ATOM 6948 H7 LIG 1 0.710 -13.227 -1.855 1.00 0.00 LIG
1872ATOM 6949 H8 LIG 1 1.490 -17.125 -4.134 1.00 0.00 LIG
1873ATOM 6950 H9 LIG 1 3.224 -17.171 -4.451 1.00 0.00 LIG
1874ATOM 6951 H10 LIG 1 2.328 -10.837 -2.854 1.00 0.00 LIG
1875ATOM 6952 H11 LIG 1 1.988 -11.171 -1.159 1.00 0.00 LIG
1876ATOM 6953 H12 LIG 1 2.869 -16.281 -6.726 1.00 0.00 LIG
1877ATOM 6954 H13 LIG 1 1.133 -16.198 -6.451 1.00 0.00 LIG
1878ATOM 6955 H14 LIG 1 -0.448 -11.097 -1.629 1.00 0.00 LIG
1879ATOM 6956 H15 LIG 1 -0.130 -10.691 -3.304 1.00 0.00 LIG
1880ATOM 6957 H16 LIG 1 1.085 -18.650 -6.005 1.00 0.00 LIG
1881ATOM 6958 H17 LIG 1 2.813 -18.735 -6.363 1.00 0.00 LIG
1882ATOM 6959 H18 LIG 1 1.093 -8.657 -2.599 1.00 0.00 LIG
1883ATOM 6960 H19 LIG 1 0.844 -9.087 -0.910 1.00 0.00 LIG
1884ATOM 6961 H20 LIG 1 2.411 -17.823 -8.618 1.00 0.00 LIG
1885ATOM 6962 H21 LIG 1 0.698 -17.633 -8.258 1.00 0.00 LIG
1886ATOM 6963 H22 LIG 1 -0.778 -7.445 -1.440 1.00 0.00 LIG
1887ATOM 6964 H23 LIG 1 -1.624 -8.986 -1.288 1.00 0.00 LIG
1888ATOM 6965 H24 LIG 1 0.464 -20.077 -7.987 1.00 0.00 LIG
1889ATOM 6966 H25 LIG 1 2.203 -20.286 -8.187 1.00 0.00 LIG
1890ATOM 6967 H26 LIG 1 -1.975 -9.187 -3.612 1.00 0.00 LIG
1891ATOM 6968 H27 LIG 1 -0.694 -8.029 -3.991 1.00 0.00 LIG
1892ATOM 6969 H28 LIG 1 1.134 -20.823 -10.280 1.00 0.00 LIG
1893ATOM 6970 H29 LIG 1 2.044 -19.327 -10.494 1.00 0.00 LIG
1894ATOM 6971 H30 LIG 1 -2.816 -6.923 -4.342 1.00 0.00 LIG
1895ATOM 6972 H31 LIG 1 -1.986 -6.208 -2.935 1.00 0.00 LIG
1896ATOM 6973 H32 LIG 1 -0.023 -17.997 -10.316 1.00 0.00 LIG
1897ATOM 6974 H33 LIG 1 -0.952 -19.454 -9.911 1.00 0.00 LIG
1898ATOM 6975 H34 LIG 1 -0.242 -19.266 -11.526 1.00 0.00 LIG
1899ATOM 6976 H35 LIG 1 -5.169 -6.374 -1.714 1.00 0.00 LIG
1900TER
1901REMARK Energy: -67.9312
1902REMARK SimpleFitness: -67.9312
1903REMARK FullFitness: -1966.7615
1904REMARK InterFull: -45.1738
1905REMARK IntraFull: -39.7466
1906REMARK solvFull: -2222.83
1907REMARK surfFull: 340.989
1908REMARK extraFull: 0.0
1909REMARK deltaGcompsolvpol: -2222.83
1910REMARK deltaGcompsolvnonpol: 340.989
1911REMARK deltaGprotsolvpol: -2238.93
1912REMARK deltaGprotsolvnonpol: 342.183
1913REMARK deltaGligsolvpol: -5.29395
1914REMARK deltaGligsolvnonpol: 7.7804
1915REMARK deltaGvdw: -45.1738
1916REMARK deltaGelec: 0.0
1917REMARK deltaG: -7.803119
1918REMARK Cluster: 3
1919REMARK ClusterRank: 1
1920ATOM 6921 O LIG 1 -4.382 -6.209 -2.284 1.00 0.00 LIG
1921ATOM 6922 O1 LIG 1 -4.084 -8.449 -2.083 1.00 0.00 LIG
1922ATOM 6923 C LIG 1 1.074 -14.504 -4.245 1.00 0.00 LIG
1923ATOM 6924 C1 LIG 1 1.199 -13.028 -3.940 1.00 0.00 LIG
1924ATOM 6925 C2 LIG 1 2.427 -15.193 -4.245 1.00 0.00 LIG
1925ATOM 6926 C3 LIG 1 1.496 -12.783 -2.472 1.00 0.00 LIG
1926ATOM 6927 C4 LIG 1 2.299 -16.638 -4.685 1.00 0.00 LIG
1927ATOM 6928 C5 LIG 1 1.608 -11.301 -2.175 1.00 0.00 LIG
1928ATOM 6929 C6 LIG 1 2.042 -16.737 -6.175 1.00 0.00 LIG
1929ATOM 6930 C7 LIG 1 0.265 -10.608 -2.291 1.00 0.00 LIG
1930ATOM 6931 C8 LIG 1 1.892 -18.185 -6.577 1.00 0.00 LIG
1931ATOM 6932 C9 LIG 1 0.410 -9.152 -1.908 1.00 0.00 LIG
1932ATOM 6933 C10 LIG 1 1.579 -18.246 -8.053 1.00 0.00 LIG
1933ATOM 6934 C11 LIG 1 -0.916 -8.427 -1.900 1.00 0.00 LIG
1934ATOM 6935 C12 LIG 1 1.348 -19.675 -8.489 1.00 0.00 LIG
1935ATOM 6936 C13 LIG 1 -1.499 -8.257 -3.288 1.00 0.00 LIG
1936ATOM 6937 C14 LIG 1 1.179 -19.769 -9.993 1.00 0.00 LIG
1937ATOM 6938 C15 LIG 1 -2.484 -7.104 -3.316 1.00 0.00 LIG
1938ATOM 6939 C16 LIG 1 -0.084 -19.079 -10.461 1.00 0.00 LIG
1939ATOM 6940 C17 LIG 1 -3.694 -7.358 -2.467 1.00 0.00 LIG
1940ATOM 6941 H LIG 1 0.602 -14.605 -5.224 1.00 0.00 LIG
1941ATOM 6942 H1 LIG 1 0.415 -14.981 -3.515 1.00 0.00 LIG
1942ATOM 6943 H2 LIG 1 0.257 -12.549 -4.214 1.00 0.00 LIG
1943ATOM 6944 H3 LIG 1 1.983 -12.584 -4.559 1.00 0.00 LIG
1944ATOM 6945 H4 LIG 1 2.852 -15.168 -3.238 1.00 0.00 LIG
1945ATOM 6946 H5 LIG 1 3.117 -14.663 -4.907 1.00 0.00 LIG
1946ATOM 6947 H6 LIG 1 2.438 -13.266 -2.199 1.00 0.00 LIG
1947ATOM 6948 H7 LIG 1 0.710 -13.227 -1.855 1.00 0.00 LIG
1948ATOM 6949 H8 LIG 1 1.490 -17.125 -4.134 1.00 0.00 LIG
1949ATOM 6950 H9 LIG 1 3.224 -17.171 -4.451 1.00 0.00 LIG
1950ATOM 6951 H10 LIG 1 2.328 -10.837 -2.854 1.00 0.00 LIG
1951ATOM 6952 H11 LIG 1 1.988 -11.171 -1.159 1.00 0.00 LIG
1952ATOM 6953 H12 LIG 1 2.869 -16.281 -6.726 1.00 0.00 LIG
1953ATOM 6954 H13 LIG 1 1.133 -16.198 -6.451 1.00 0.00 LIG
1954ATOM 6955 H14 LIG 1 -0.448 -11.097 -1.629 1.00 0.00 LIG
1955ATOM 6956 H15 LIG 1 -0.130 -10.691 -3.304 1.00 0.00 LIG
1956ATOM 6957 H16 LIG 1 1.085 -18.650 -6.005 1.00 0.00 LIG
1957ATOM 6958 H17 LIG 1 2.813 -18.735 -6.363 1.00 0.00 LIG
1958ATOM 6959 H18 LIG 1 1.093 -8.657 -2.599 1.00 0.00 LIG
1959ATOM 6960 H19 LIG 1 0.844 -9.087 -0.910 1.00 0.00 LIG
1960ATOM 6961 H20 LIG 1 2.411 -17.823 -8.618 1.00 0.00 LIG
1961ATOM 6962 H21 LIG 1 0.698 -17.633 -8.258 1.00 0.00 LIG
1962ATOM 6963 H22 LIG 1 -0.778 -7.445 -1.440 1.00 0.00 LIG
1963ATOM 6964 H23 LIG 1 -1.624 -8.986 -1.288 1.00 0.00 LIG
1964ATOM 6965 H24 LIG 1 0.464 -20.077 -7.987 1.00 0.00 LIG
1965ATOM 6966 H25 LIG 1 2.203 -20.286 -8.187 1.00 0.00 LIG
1966ATOM 6967 H26 LIG 1 -1.975 -9.187 -3.612 1.00 0.00 LIG
1967ATOM 6968 H27 LIG 1 -0.694 -8.029 -3.991 1.00 0.00 LIG
1968ATOM 6969 H28 LIG 1 1.134 -20.823 -10.280 1.00 0.00 LIG
1969ATOM 6970 H29 LIG 1 2.044 -19.327 -10.494 1.00 0.00 LIG
1970ATOM 6971 H30 LIG 1 -2.816 -6.923 -4.342 1.00 0.00 LIG
1971ATOM 6972 H31 LIG 1 -1.986 -6.208 -2.935 1.00 0.00 LIG
1972ATOM 6973 H32 LIG 1 -0.023 -17.997 -10.316 1.00 0.00 LIG
1973ATOM 6974 H33 LIG 1 -0.952 -19.454 -9.911 1.00 0.00 LIG
1974ATOM 6975 H34 LIG 1 -0.242 -19.266 -11.526 1.00 0.00 LIG
1975ATOM 6976 H35 LIG 1 -5.169 -6.374 -1.714 1.00 0.00 LIG
1976TER
1977REMARK Energy: -67.9312
1978REMARK SimpleFitness: -67.9312
1979REMARK FullFitness: -1966.7615
1980REMARK InterFull: -45.1738
1981REMARK IntraFull: -39.7466
1982REMARK solvFull: -2222.83
1983REMARK surfFull: 340.989
1984REMARK extraFull: 0.0
1985REMARK deltaGcompsolvpol: -2222.83
1986REMARK deltaGcompsolvnonpol: 340.989
1987REMARK deltaGprotsolvpol: -2238.93
1988REMARK deltaGprotsolvnonpol: 342.183
1989REMARK deltaGligsolvpol: -5.29395
1990REMARK deltaGligsolvnonpol: 7.7804
1991REMARK deltaGvdw: -45.1738
1992REMARK deltaGelec: 0.0
1993REMARK deltaG: -7.803119
1994REMARK Cluster: 3
1995REMARK ClusterRank: 2
1996ATOM 6921 O LIG 1 -4.382 -6.209 -2.284 1.00 0.00 LIG
1997ATOM 6922 O1 LIG 1 -4.084 -8.449 -2.083 1.00 0.00 LIG
1998ATOM 6923 C LIG 1 1.074 -14.504 -4.245 1.00 0.00 LIG
1999ATOM 6924 C1 LIG 1 1.199 -13.028 -3.940 1.00 0.00 LIG
2000ATOM 6925 C2 LIG 1 2.427 -15.193 -4.245 1.00 0.00 LIG
2001ATOM 6926 C3 LIG 1 1.496 -12.783 -2.472 1.00 0.00 LIG
2002ATOM 6927 C4 LIG 1 2.299 -16.638 -4.685 1.00 0.00 LIG
2003ATOM 6928 C5 LIG 1 1.608 -11.301 -2.175 1.00 0.00 LIG
2004ATOM 6929 C6 LIG 1 2.042 -16.737 -6.175 1.00 0.00 LIG
2005ATOM 6930 C7 LIG 1 0.265 -10.608 -2.291 1.00 0.00 LIG
2006ATOM 6931 C8 LIG 1 1.892 -18.185 -6.577 1.00 0.00 LIG
2007ATOM 6932 C9 LIG 1 0.410 -9.152 -1.908 1.00 0.00 LIG
2008ATOM 6933 C10 LIG 1 1.579 -18.246 -8.053 1.00 0.00 LIG
2009ATOM 6934 C11 LIG 1 -0.916 -8.427 -1.900 1.00 0.00 LIG
2010ATOM 6935 C12 LIG 1 1.348 -19.675 -8.489 1.00 0.00 LIG
2011ATOM 6936 C13 LIG 1 -1.499 -8.257 -3.288 1.00 0.00 LIG
2012ATOM 6937 C14 LIG 1 1.179 -19.769 -9.993 1.00 0.00 LIG
2013ATOM 6938 C15 LIG 1 -2.484 -7.104 -3.316 1.00 0.00 LIG
2014ATOM 6939 C16 LIG 1 -0.084 -19.079 -10.461 1.00 0.00 LIG
2015ATOM 6940 C17 LIG 1 -3.694 -7.358 -2.467 1.00 0.00 LIG
2016ATOM 6941 H LIG 1 0.602 -14.605 -5.224 1.00 0.00 LIG
2017ATOM 6942 H1 LIG 1 0.415 -14.981 -3.515 1.00 0.00 LIG
2018ATOM 6943 H2 LIG 1 0.257 -12.549 -4.214 1.00 0.00 LIG
2019ATOM 6944 H3 LIG 1 1.983 -12.584 -4.559 1.00 0.00 LIG
2020ATOM 6945 H4 LIG 1 2.852 -15.168 -3.238 1.00 0.00 LIG
2021ATOM 6946 H5 LIG 1 3.117 -14.663 -4.907 1.00 0.00 LIG
2022ATOM 6947 H6 LIG 1 2.438 -13.266 -2.199 1.00 0.00 LIG
2023ATOM 6948 H7 LIG 1 0.710 -13.227 -1.855 1.00 0.00 LIG
2024ATOM 6949 H8 LIG 1 1.490 -17.125 -4.134 1.00 0.00 LIG
2025ATOM 6950 H9 LIG 1 3.224 -17.171 -4.451 1.00 0.00 LIG
2026ATOM 6951 H10 LIG 1 2.328 -10.837 -2.854 1.00 0.00 LIG
2027ATOM 6952 H11 LIG 1 1.988 -11.171 -1.159 1.00 0.00 LIG
2028ATOM 6953 H12 LIG 1 2.869 -16.281 -6.726 1.00 0.00 LIG
2029ATOM 6954 H13 LIG 1 1.133 -16.198 -6.451 1.00 0.00 LIG
2030ATOM 6955 H14 LIG 1 -0.448 -11.097 -1.629 1.00 0.00 LIG
2031ATOM 6956 H15 LIG 1 -0.130 -10.691 -3.304 1.00 0.00 LIG
2032ATOM 6957 H16 LIG 1 1.085 -18.650 -6.005 1.00 0.00 LIG
2033ATOM 6958 H17 LIG 1 2.813 -18.735 -6.363 1.00 0.00 LIG
2034ATOM 6959 H18 LIG 1 1.093 -8.657 -2.599 1.00 0.00 LIG
2035ATOM 6960 H19 LIG 1 0.844 -9.087 -0.910 1.00 0.00 LIG
2036ATOM 6961 H20 LIG 1 2.411 -17.823 -8.618 1.00 0.00 LIG
2037ATOM 6962 H21 LIG 1 0.698 -17.633 -8.258 1.00 0.00 LIG
2038ATOM 6963 H22 LIG 1 -0.778 -7.445 -1.440 1.00 0.00 LIG
2039ATOM 6964 H23 LIG 1 -1.624 -8.986 -1.288 1.00 0.00 LIG
2040ATOM 6965 H24 LIG 1 0.464 -20.077 -7.987 1.00 0.00 LIG
2041ATOM 6966 H25 LIG 1 2.203 -20.286 -8.187 1.00 0.00 LIG
2042ATOM 6967 H26 LIG 1 -1.975 -9.187 -3.612 1.00 0.00 LIG
2043ATOM 6968 H27 LIG 1 -0.694 -8.029 -3.991 1.00 0.00 LIG
2044ATOM 6969 H28 LIG 1 1.134 -20.823 -10.280 1.00 0.00 LIG
2045ATOM 6970 H29 LIG 1 2.044 -19.327 -10.494 1.00 0.00 LIG
2046ATOM 6971 H30 LIG 1 -2.816 -6.923 -4.342 1.00 0.00 LIG
2047ATOM 6972 H31 LIG 1 -1.986 -6.208 -2.935 1.00 0.00 LIG
2048ATOM 6973 H32 LIG 1 -0.023 -17.997 -10.316 1.00 0.00 LIG
2049ATOM 6974 H33 LIG 1 -0.952 -19.454 -9.911 1.00 0.00 LIG
2050ATOM 6975 H34 LIG 1 -0.242 -19.266 -11.526 1.00 0.00 LIG
2051ATOM 6976 H35 LIG 1 -5.169 -6.374 -1.714 1.00 0.00 LIG
2052TER
2053REMARK Energy: -67.9708
2054REMARK SimpleFitness: -67.9708
2055REMARK FullFitness: -1966.7152
2056REMARK InterFull: -45.1337
2057REMARK IntraFull: -39.7954
2058REMARK solvFull: -2222.77
2059REMARK surfFull: 340.984
2060REMARK extraFull: 0.0
2061REMARK deltaGcompsolvpol: -2222.77
2062REMARK deltaGcompsolvnonpol: 340.984
2063REMARK deltaGprotsolvpol: -2238.93
2064REMARK deltaGprotsolvnonpol: 342.183
2065REMARK deltaGligsolvpol: -5.28714
2066REMARK deltaGligsolvnonpol: 7.77164
2067REMARK deltaGvdw: -45.1337
2068REMARK deltaGelec: 0.0
2069REMARK deltaG: -7.7957115
2070REMARK Cluster: 3
2071REMARK ClusterRank: 3
2072ATOM 6921 O LIG 1 -4.430 -6.228 -2.344 1.00 0.00 LIG
2073ATOM 6922 O1 LIG 1 -4.082 -8.455 -2.100 1.00 0.00 LIG
2074ATOM 6923 C LIG 1 1.054 -14.503 -4.263 1.00 0.00 LIG
2075ATOM 6924 C1 LIG 1 1.190 -13.030 -3.946 1.00 0.00 LIG
2076ATOM 6925 C2 LIG 1 2.398 -15.209 -4.235 1.00 0.00 LIG
2077ATOM 6926 C3 LIG 1 1.456 -12.796 -2.470 1.00 0.00 LIG
2078ATOM 6927 C4 LIG 1 2.258 -16.653 -4.674 1.00 0.00 LIG
2079ATOM 6928 C5 LIG 1 1.583 -11.316 -2.167 1.00 0.00 LIG
2080ATOM 6929 C6 LIG 1 2.037 -16.750 -6.169 1.00 0.00 LIG
2081ATOM 6930 C7 LIG 1 0.249 -10.608 -2.292 1.00 0.00 LIG
2082ATOM 6931 C8 LIG 1 1.874 -18.195 -6.576 1.00 0.00 LIG
2083ATOM 6932 C9 LIG 1 0.401 -9.152 -1.915 1.00 0.00 LIG
2084ATOM 6933 C10 LIG 1 1.628 -18.253 -8.064 1.00 0.00 LIG
2085ATOM 6934 C11 LIG 1 -0.924 -8.425 -1.907 1.00 0.00 LIG
2086ATOM 6935 C12 LIG 1 1.392 -19.679 -8.509 1.00 0.00 LIG
2087ATOM 6936 C13 LIG 1 -1.499 -8.240 -3.297 1.00 0.00 LIG
2088ATOM 6937 C14 LIG 1 1.308 -19.774 -10.020 1.00 0.00 LIG
2089ATOM 6938 C15 LIG 1 -2.488 -7.090 -3.320 1.00 0.00 LIG
2090ATOM 6939 C16 LIG 1 0.073 -19.086 -10.558 1.00 0.00 LIG
2091ATOM 6940 C17 LIG 1 -3.711 -7.363 -2.497 1.00 0.00 LIG
2092ATOM 6941 H LIG 1 0.604 -14.592 -5.254 1.00 0.00 LIG
2093ATOM 6942 H1 LIG 1 0.371 -14.976 -3.552 1.00 0.00 LIG
2094ATOM 6943 H2 LIG 1 0.261 -12.536 -4.240 1.00 0.00 LIG
2095ATOM 6944 H3 LIG 1 1.994 -12.593 -4.545 1.00 0.00 LIG
2096ATOM 6945 H4 LIG 1 2.805 -15.185 -3.221 1.00 0.00 LIG
2097ATOM 6946 H5 LIG 1 3.107 -14.690 -4.887 1.00 0.00 LIG
2098ATOM 6947 H6 LIG 1 2.383 -13.295 -2.177 1.00 0.00 LIG
2099ATOM 6948 H7 LIG 1 0.648 -13.230 -1.874 1.00 0.00 LIG
2100ATOM 6949 H8 LIG 1 1.428 -17.126 -4.142 1.00 0.00 LIG
2101ATOM 6950 H9 LIG 1 3.168 -17.200 -4.416 1.00 0.00 LIG
2102ATOM 6951 H10 LIG 1 2.315 -10.858 -2.837 1.00 0.00 LIG
2103ATOM 6952 H11 LIG 1 1.955 -11.194 -1.146 1.00 0.00 LIG
2104ATOM 6953 H12 LIG 1 2.884 -16.306 -6.699 1.00 0.00 LIG
2105ATOM 6954 H13 LIG 1 1.144 -16.197 -6.468 1.00 0.00 LIG
2106ATOM 6955 H14 LIG 1 -0.472 -11.088 -1.632 1.00 0.00 LIG
2107ATOM 6956 H15 LIG 1 -0.143 -10.692 -3.307 1.00 0.00 LIG
2108ATOM 6957 H16 LIG 1 1.032 -18.641 -6.040 1.00 0.00 LIG
2109ATOM 6958 H17 LIG 1 2.772 -18.763 -6.319 1.00 0.00 LIG
2110ATOM 6959 H18 LIG 1 1.084 -8.660 -2.609 1.00 0.00 LIG
2111ATOM 6960 H19 LIG 1 0.839 -9.085 -0.918 1.00 0.00 LIG
2112ATOM 6961 H20 LIG 1 2.493 -17.848 -8.590 1.00 0.00 LIG
2113ATOM 6962 H21 LIG 1 0.769 -17.625 -8.312 1.00 0.00 LIG
2114ATOM 6963 H22 LIG 1 -0.784 -7.448 -1.438 1.00 0.00 LIG
2115ATOM 6964 H23 LIG 1 -1.635 -8.987 -1.302 1.00 0.00 LIG
2116ATOM 6965 H24 LIG 1 0.473 -20.061 -8.056 1.00 0.00 LIG
2117ATOM 6966 H25 LIG 1 2.217 -20.305 -8.157 1.00 0.00 LIG
2118ATOM 6967 H26 LIG 1 -1.968 -9.168 -3.639 1.00 0.00 LIG
2119ATOM 6968 H27 LIG 1 -0.690 -7.999 -3.990 1.00 0.00 LIG
2120ATOM 6969 H28 LIG 1 1.279 -20.828 -10.310 1.00 0.00 LIG
2121ATOM 6970 H29 LIG 1 2.201 -19.332 -10.471 1.00 0.00 LIG
2122ATOM 6971 H30 LIG 1 -2.803 -6.894 -4.349 1.00 0.00 LIG
2123ATOM 6972 H31 LIG 1 -2.000 -6.198 -2.917 1.00 0.00 LIG
2124ATOM 6973 H32 LIG 1 0.113 -18.006 -10.390 1.00 0.00 LIG
2125ATOM 6974 H33 LIG 1 -0.825 -19.478 -10.074 1.00 0.00 LIG
2126ATOM 6975 H34 LIG 1 -0.012 -19.256 -11.634 1.00 0.00 LIG
2127ATOM 6976 H35 LIG 1 -5.218 -6.402 -1.779 1.00 0.00 LIG
2128TER
2129REMARK Energy: -67.9708
2130REMARK SimpleFitness: -67.9708
2131REMARK FullFitness: -1966.7152
2132REMARK InterFull: -45.1337
2133REMARK IntraFull: -39.7954
2134REMARK solvFull: -2222.77
2135REMARK surfFull: 340.984
2136REMARK extraFull: 0.0
2137REMARK deltaGcompsolvpol: -2222.77
2138REMARK deltaGcompsolvnonpol: 340.984
2139REMARK deltaGprotsolvpol: -2238.93
2140REMARK deltaGprotsolvnonpol: 342.183
2141REMARK deltaGligsolvpol: -5.28714
2142REMARK deltaGligsolvnonpol: 7.77164
2143REMARK deltaGvdw: -45.1337
2144REMARK deltaGelec: 0.0
2145REMARK deltaG: -7.7957115
2146REMARK Cluster: 3
2147REMARK ClusterRank: 4
2148ATOM 6921 O LIG 1 -4.430 -6.228 -2.344 1.00 0.00 LIG
2149ATOM 6922 O1 LIG 1 -4.082 -8.455 -2.100 1.00 0.00 LIG
2150ATOM 6923 C LIG 1 1.054 -14.503 -4.263 1.00 0.00 LIG
2151ATOM 6924 C1 LIG 1 1.190 -13.030 -3.946 1.00 0.00 LIG
2152ATOM 6925 C2 LIG 1 2.398 -15.209 -4.235 1.00 0.00 LIG
2153ATOM 6926 C3 LIG 1 1.456 -12.796 -2.470 1.00 0.00 LIG
2154ATOM 6927 C4 LIG 1 2.258 -16.653 -4.674 1.00 0.00 LIG
2155ATOM 6928 C5 LIG 1 1.583 -11.316 -2.167 1.00 0.00 LIG
2156ATOM 6929 C6 LIG 1 2.037 -16.750 -6.169 1.00 0.00 LIG
2157ATOM 6930 C7 LIG 1 0.249 -10.608 -2.292 1.00 0.00 LIG
2158ATOM 6931 C8 LIG 1 1.874 -18.195 -6.576 1.00 0.00 LIG
2159ATOM 6932 C9 LIG 1 0.401 -9.152 -1.915 1.00 0.00 LIG
2160ATOM 6933 C10 LIG 1 1.628 -18.253 -8.064 1.00 0.00 LIG
2161ATOM 6934 C11 LIG 1 -0.924 -8.425 -1.907 1.00 0.00 LIG
2162ATOM 6935 C12 LIG 1 1.392 -19.679 -8.509 1.00 0.00 LIG
2163ATOM 6936 C13 LIG 1 -1.499 -8.240 -3.297 1.00 0.00 LIG
2164ATOM 6937 C14 LIG 1 1.308 -19.774 -10.020 1.00 0.00 LIG
2165ATOM 6938 C15 LIG 1 -2.488 -7.090 -3.320 1.00 0.00 LIG
2166ATOM 6939 C16 LIG 1 0.073 -19.086 -10.558 1.00 0.00 LIG
2167ATOM 6940 C17 LIG 1 -3.711 -7.363 -2.497 1.00 0.00 LIG
2168ATOM 6941 H LIG 1 0.604 -14.592 -5.254 1.00 0.00 LIG
2169ATOM 6942 H1 LIG 1 0.371 -14.976 -3.552 1.00 0.00 LIG
2170ATOM 6943 H2 LIG 1 0.261 -12.536 -4.240 1.00 0.00 LIG
2171ATOM 6944 H3 LIG 1 1.994 -12.593 -4.545 1.00 0.00 LIG
2172ATOM 6945 H4 LIG 1 2.805 -15.185 -3.221 1.00 0.00 LIG
2173ATOM 6946 H5 LIG 1 3.107 -14.690 -4.887 1.00 0.00 LIG
2174ATOM 6947 H6 LIG 1 2.383 -13.295 -2.177 1.00 0.00 LIG
2175ATOM 6948 H7 LIG 1 0.648 -13.230 -1.874 1.00 0.00 LIG
2176ATOM 6949 H8 LIG 1 1.428 -17.126 -4.142 1.00 0.00 LIG
2177ATOM 6950 H9 LIG 1 3.168 -17.200 -4.416 1.00 0.00 LIG
2178ATOM 6951 H10 LIG 1 2.315 -10.858 -2.837 1.00 0.00 LIG
2179ATOM 6952 H11 LIG 1 1.955 -11.194 -1.146 1.00 0.00 LIG
2180ATOM 6953 H12 LIG 1 2.884 -16.306 -6.699 1.00 0.00 LIG
2181ATOM 6954 H13 LIG 1 1.144 -16.197 -6.468 1.00 0.00 LIG
2182ATOM 6955 H14 LIG 1 -0.472 -11.088 -1.632 1.00 0.00 LIG
2183ATOM 6956 H15 LIG 1 -0.143 -10.692 -3.307 1.00 0.00 LIG
2184ATOM 6957 H16 LIG 1 1.032 -18.641 -6.040 1.00 0.00 LIG
2185ATOM 6958 H17 LIG 1 2.772 -18.763 -6.319 1.00 0.00 LIG
2186ATOM 6959 H18 LIG 1 1.084 -8.660 -2.609 1.00 0.00 LIG
2187ATOM 6960 H19 LIG 1 0.839 -9.085 -0.918 1.00 0.00 LIG
2188ATOM 6961 H20 LIG 1 2.493 -17.848 -8.590 1.00 0.00 LIG
2189ATOM 6962 H21 LIG 1 0.769 -17.625 -8.312 1.00 0.00 LIG
2190ATOM 6963 H22 LIG 1 -0.784 -7.448 -1.438 1.00 0.00 LIG
2191ATOM 6964 H23 LIG 1 -1.635 -8.987 -1.302 1.00 0.00 LIG
2192ATOM 6965 H24 LIG 1 0.473 -20.061 -8.056 1.00 0.00 LIG
2193ATOM 6966 H25 LIG 1 2.217 -20.305 -8.157 1.00 0.00 LIG
2194ATOM 6967 H26 LIG 1 -1.968 -9.168 -3.639 1.00 0.00 LIG
2195ATOM 6968 H27 LIG 1 -0.690 -7.999 -3.990 1.00 0.00 LIG
2196ATOM 6969 H28 LIG 1 1.279 -20.828 -10.310 1.00 0.00 LIG
2197ATOM 6970 H29 LIG 1 2.201 -19.332 -10.471 1.00 0.00 LIG
2198ATOM 6971 H30 LIG 1 -2.803 -6.894 -4.349 1.00 0.00 LIG
2199ATOM 6972 H31 LIG 1 -2.000 -6.198 -2.917 1.00 0.00 LIG
2200ATOM 6973 H32 LIG 1 0.113 -18.006 -10.390 1.00 0.00 LIG
2201ATOM 6974 H33 LIG 1 -0.825 -19.478 -10.074 1.00 0.00 LIG
2202ATOM 6975 H34 LIG 1 -0.012 -19.256 -11.634 1.00 0.00 LIG
2203ATOM 6976 H35 LIG 1 -5.218 -6.402 -1.779 1.00 0.00 LIG
2204TER
2205REMARK Energy: -67.71
2206REMARK SimpleFitness: -67.71
2207REMARK FullFitness: -1966.5356
2208REMARK InterFull: -45.0984
2209REMARK IntraFull: -39.6362
2210REMARK solvFull: -2222.8
2211REMARK surfFull: 340.999
2212REMARK extraFull: 0.0
2213REMARK deltaGcompsolvpol: -2222.8
2214REMARK deltaGcompsolvnonpol: 340.999
2215REMARK deltaGprotsolvpol: -2238.93
2216REMARK deltaGprotsolvnonpol: 342.183
2217REMARK deltaGligsolvpol: -5.29992
2218REMARK deltaGligsolvnonpol: 7.7956
2219REMARK deltaGvdw: -45.0984
2220REMARK deltaGelec: 0.0
2221REMARK deltaG: -7.794277
2222REMARK Cluster: 3
2223REMARK ClusterRank: 5
2224ATOM 6921 O LIG 1 -4.291 -6.193 -2.187 1.00 0.00 LIG
2225ATOM 6922 O1 LIG 1 -4.095 -8.452 -2.145 1.00 0.00 LIG
2226ATOM 6923 C LIG 1 1.107 -14.484 -4.358 1.00 0.00 LIG
2227ATOM 6924 C1 LIG 1 1.238 -13.019 -4.003 1.00 0.00 LIG
2228ATOM 6925 C2 LIG 1 2.453 -15.187 -4.348 1.00 0.00 LIG
2229ATOM 6926 C3 LIG 1 1.476 -12.821 -2.518 1.00 0.00 LIG
2230ATOM 6927 C4 LIG 1 2.310 -16.634 -4.776 1.00 0.00 LIG
2231ATOM 6928 C5 LIG 1 1.592 -11.348 -2.174 1.00 0.00 LIG
2232ATOM 6929 C6 LIG 1 2.051 -16.747 -6.264 1.00 0.00 LIG
2233ATOM 6930 C7 LIG 1 0.258 -10.641 -2.298 1.00 0.00 LIG
2234ATOM 6931 C8 LIG 1 1.823 -18.192 -6.636 1.00 0.00 LIG
2235ATOM 6932 C9 LIG 1 0.407 -9.190 -1.896 1.00 0.00 LIG
2236ATOM 6933 C10 LIG 1 1.477 -18.267 -8.103 1.00 0.00 LIG
2237ATOM 6934 C11 LIG 1 -0.912 -8.454 -1.898 1.00 0.00 LIG
2238ATOM 6935 C12 LIG 1 1.092 -19.680 -8.479 1.00 0.00 LIG
2239ATOM 6936 C13 LIG 1 -1.470 -8.256 -3.292 1.00 0.00 LIG
2240ATOM 6937 C14 LIG 1 0.800 -19.795 -9.963 1.00 0.00 LIG
2241ATOM 6938 C15 LIG 1 -2.455 -7.104 -3.315 1.00 0.00 LIG
2242ATOM 6939 C16 LIG 1 -0.454 -19.042 -10.351 1.00 0.00 LIG
2243ATOM 6940 C17 LIG 1 -3.656 -7.356 -2.453 1.00 0.00 LIG
2244ATOM 6941 H LIG 1 0.661 -14.548 -5.353 1.00 0.00 LIG
2245ATOM 6942 H1 LIG 1 0.423 -14.978 -3.663 1.00 0.00 LIG
2246ATOM 6943 H2 LIG 1 0.315 -12.517 -4.301 1.00 0.00 LIG
2247ATOM 6944 H3 LIG 1 2.054 -12.569 -4.575 1.00 0.00 LIG
2248ATOM 6945 H4 LIG 1 2.875 -15.159 -3.340 1.00 0.00 LIG
2249ATOM 6946 H5 LIG 1 3.150 -14.671 -5.013 1.00 0.00 LIG
2250ATOM 6947 H6 LIG 1 2.399 -13.323 -2.220 1.00 0.00 LIG
2251ATOM 6948 H7 LIG 1 0.659 -13.273 -1.947 1.00 0.00 LIG
2252ATOM 6949 H8 LIG 1 1.496 -17.107 -4.219 1.00 0.00 LIG
2253ATOM 6950 H9 LIG 1 3.228 -17.177 -4.536 1.00 0.00 LIG
2254ATOM 6951 H10 LIG 1 2.330 -10.869 -2.822 1.00 0.00 LIG
2255ATOM 6952 H11 LIG 1 1.949 -11.250 -1.146 1.00 0.00 LIG
2256ATOM 6953 H12 LIG 1 2.900 -16.345 -6.823 1.00 0.00 LIG
2257ATOM 6954 H13 LIG 1 1.172 -16.167 -6.553 1.00 0.00 LIG
2258ATOM 6955 H14 LIG 1 -0.468 -11.132 -1.652 1.00 0.00 LIG
2259ATOM 6956 H15 LIG 1 -0.125 -10.708 -3.317 1.00 0.00 LIG
2260ATOM 6957 H16 LIG 1 1.004 -18.603 -6.039 1.00 0.00 LIG
2261ATOM 6958 H17 LIG 1 2.718 -18.785 -6.426 1.00 0.00 LIG
2262ATOM 6959 H18 LIG 1 1.103 -8.692 -2.573 1.00 0.00 LIG
2263ATOM 6960 H19 LIG 1 0.829 -9.140 -0.891 1.00 0.00 LIG
2264ATOM 6961 H20 LIG 1 2.334 -17.947 -8.700 1.00 0.00 LIG
2265ATOM 6962 H21 LIG 1 0.656 -17.577 -8.312 1.00 0.00 LIG
2266ATOM 6963 H22 LIG 1 -0.770 -7.479 -1.424 1.00 0.00 LIG
2267ATOM 6964 H23 LIG 1 -1.636 -9.011 -1.302 1.00 0.00 LIG
2268ATOM 6965 H24 LIG 1 0.217 -19.992 -7.902 1.00 0.00 LIG
2269ATOM 6966 H25 LIG 1 1.913 -20.355 -8.221 1.00 0.00 LIG
2270ATOM 6967 H26 LIG 1 -1.940 -9.179 -3.645 1.00 0.00 LIG
2271ATOM 6968 H27 LIG 1 -0.654 -8.014 -3.976 1.00 0.00 LIG
2272ATOM 6969 H28 LIG 1 0.671 -20.849 -10.219 1.00 0.00 LIG
2273ATOM 6970 H29 LIG 1 1.648 -19.416 -10.540 1.00 0.00 LIG
2274ATOM 6971 H30 LIG 1 -2.796 -6.919 -4.337 1.00 0.00 LIG
2275ATOM 6972 H31 LIG 1 -1.948 -6.211 -2.940 1.00 0.00 LIG
2276ATOM 6973 H32 LIG 1 -0.323 -17.963 -10.235 1.00 0.00 LIG
2277ATOM 6974 H33 LIG 1 -1.298 -19.356 -9.731 1.00 0.00 LIG
2278ATOM 6975 H34 LIG 1 -0.703 -19.238 -11.397 1.00 0.00 LIG
2279ATOM 6976 H35 LIG 1 -5.088 -6.361 -1.631 1.00 0.00 LIG
2280TER
2281REMARK Energy: -67.71
2282REMARK SimpleFitness: -67.71
2283REMARK FullFitness: -1966.5356
2284REMARK InterFull: -45.0984
2285REMARK IntraFull: -39.6362
2286REMARK solvFull: -2222.8
2287REMARK surfFull: 340.999
2288REMARK extraFull: 0.0
2289REMARK deltaGcompsolvpol: -2222.8
2290REMARK deltaGcompsolvnonpol: 340.999
2291REMARK deltaGprotsolvpol: -2238.93
2292REMARK deltaGprotsolvnonpol: 342.183
2293REMARK deltaGligsolvpol: -5.29992
2294REMARK deltaGligsolvnonpol: 7.7956
2295REMARK deltaGvdw: -45.0984
2296REMARK deltaGelec: 0.0
2297REMARK deltaG: -7.794277
2298REMARK Cluster: 3
2299REMARK ClusterRank: 6
2300ATOM 6921 O LIG 1 -4.291 -6.193 -2.187 1.00 0.00 LIG
2301ATOM 6922 O1 LIG 1 -4.095 -8.452 -2.145 1.00 0.00 LIG
2302ATOM 6923 C LIG 1 1.107 -14.484 -4.358 1.00 0.00 LIG
2303ATOM 6924 C1 LIG 1 1.238 -13.019 -4.003 1.00 0.00 LIG
2304ATOM 6925 C2 LIG 1 2.453 -15.187 -4.348 1.00 0.00 LIG
2305ATOM 6926 C3 LIG 1 1.476 -12.821 -2.518 1.00 0.00 LIG
2306ATOM 6927 C4 LIG 1 2.310 -16.634 -4.776 1.00 0.00 LIG
2307ATOM 6928 C5 LIG 1 1.592 -11.348 -2.174 1.00 0.00 LIG
2308ATOM 6929 C6 LIG 1 2.051 -16.747 -6.264 1.00 0.00 LIG
2309ATOM 6930 C7 LIG 1 0.258 -10.641 -2.298 1.00 0.00 LIG
2310ATOM 6931 C8 LIG 1 1.823 -18.192 -6.636 1.00 0.00 LIG
2311ATOM 6932 C9 LIG 1 0.407 -9.190 -1.896 1.00 0.00 LIG
2312ATOM 6933 C10 LIG 1 1.477 -18.267 -8.103 1.00 0.00 LIG
2313ATOM 6934 C11 LIG 1 -0.912 -8.454 -1.898 1.00 0.00 LIG
2314ATOM 6935 C12 LIG 1 1.092 -19.680 -8.479 1.00 0.00 LIG
2315ATOM 6936 C13 LIG 1 -1.470 -8.256 -3.292 1.00 0.00 LIG
2316ATOM 6937 C14 LIG 1 0.800 -19.795 -9.963 1.00 0.00 LIG
2317ATOM 6938 C15 LIG 1 -2.455 -7.104 -3.315 1.00 0.00 LIG
2318ATOM 6939 C16 LIG 1 -0.454 -19.042 -10.351 1.00 0.00 LIG
2319ATOM 6940 C17 LIG 1 -3.656 -7.356 -2.453 1.00 0.00 LIG
2320ATOM 6941 H LIG 1 0.661 -14.548 -5.353 1.00 0.00 LIG
2321ATOM 6942 H1 LIG 1 0.423 -14.978 -3.663 1.00 0.00 LIG
2322ATOM 6943 H2 LIG 1 0.315 -12.517 -4.301 1.00 0.00 LIG
2323ATOM 6944 H3 LIG 1 2.054 -12.569 -4.575 1.00 0.00 LIG
2324ATOM 6945 H4 LIG 1 2.875 -15.159 -3.340 1.00 0.00 LIG
2325ATOM 6946 H5 LIG 1 3.150 -14.671 -5.013 1.00 0.00 LIG
2326ATOM 6947 H6 LIG 1 2.399 -13.323 -2.220 1.00 0.00 LIG
2327ATOM 6948 H7 LIG 1 0.659 -13.273 -1.947 1.00 0.00 LIG
2328ATOM 6949 H8 LIG 1 1.496 -17.107 -4.219 1.00 0.00 LIG
2329ATOM 6950 H9 LIG 1 3.228 -17.177 -4.536 1.00 0.00 LIG
2330ATOM 6951 H10 LIG 1 2.330 -10.869 -2.822 1.00 0.00 LIG
2331ATOM 6952 H11 LIG 1 1.949 -11.250 -1.146 1.00 0.00 LIG
2332ATOM 6953 H12 LIG 1 2.900 -16.345 -6.823 1.00 0.00 LIG
2333ATOM 6954 H13 LIG 1 1.172 -16.167 -6.553 1.00 0.00 LIG
2334ATOM 6955 H14 LIG 1 -0.468 -11.132 -1.652 1.00 0.00 LIG
2335ATOM 6956 H15 LIG 1 -0.125 -10.708 -3.317 1.00 0.00 LIG
2336ATOM 6957 H16 LIG 1 1.004 -18.603 -6.039 1.00 0.00 LIG
2337ATOM 6958 H17 LIG 1 2.718 -18.785 -6.426 1.00 0.00 LIG
2338ATOM 6959 H18 LIG 1 1.103 -8.692 -2.573 1.00 0.00 LIG
2339ATOM 6960 H19 LIG 1 0.829 -9.140 -0.891 1.00 0.00 LIG
2340ATOM 6961 H20 LIG 1 2.334 -17.947 -8.700 1.00 0.00 LIG
2341ATOM 6962 H21 LIG 1 0.656 -17.577 -8.312 1.00 0.00 LIG
2342ATOM 6963 H22 LIG 1 -0.770 -7.479 -1.424 1.00 0.00 LIG
2343ATOM 6964 H23 LIG 1 -1.636 -9.011 -1.302 1.00 0.00 LIG
2344ATOM 6965 H24 LIG 1 0.217 -19.992 -7.902 1.00 0.00 LIG
2345ATOM 6966 H25 LIG 1 1.913 -20.355 -8.221 1.00 0.00 LIG
2346ATOM 6967 H26 LIG 1 -1.940 -9.179 -3.645 1.00 0.00 LIG
2347ATOM 6968 H27 LIG 1 -0.654 -8.014 -3.976 1.00 0.00 LIG
2348ATOM 6969 H28 LIG 1 0.671 -20.849 -10.219 1.00 0.00 LIG
2349ATOM 6970 H29 LIG 1 1.648 -19.416 -10.540 1.00 0.00 LIG
2350ATOM 6971 H30 LIG 1 -2.796 -6.919 -4.337 1.00 0.00 LIG
2351ATOM 6972 H31 LIG 1 -1.948 -6.211 -2.940 1.00 0.00 LIG
2352ATOM 6973 H32 LIG 1 -0.323 -17.963 -10.235 1.00 0.00 LIG
2353ATOM 6974 H33 LIG 1 -1.298 -19.356 -9.731 1.00 0.00 LIG
2354ATOM 6975 H34 LIG 1 -0.703 -19.238 -11.397 1.00 0.00 LIG
2355ATOM 6976 H35 LIG 1 -5.088 -6.361 -1.631 1.00 0.00 LIG
2356TER
2357REMARK Energy: -67.71
2358REMARK SimpleFitness: -67.71
2359REMARK FullFitness: -1966.5356
2360REMARK InterFull: -45.0984
2361REMARK IntraFull: -39.6362
2362REMARK solvFull: -2222.8
2363REMARK surfFull: 340.999
2364REMARK extraFull: 0.0
2365REMARK deltaGcompsolvpol: -2222.8
2366REMARK deltaGcompsolvnonpol: 340.999
2367REMARK deltaGprotsolvpol: -2238.93
2368REMARK deltaGprotsolvnonpol: 342.183
2369REMARK deltaGligsolvpol: -5.29992
2370REMARK deltaGligsolvnonpol: 7.7956
2371REMARK deltaGvdw: -45.0984
2372REMARK deltaGelec: 0.0
2373REMARK deltaG: -7.794277
2374REMARK Cluster: 3
2375REMARK ClusterRank: 7
2376ATOM 6921 O LIG 1 -4.291 -6.193 -2.187 1.00 0.00 LIG
2377ATOM 6922 O1 LIG 1 -4.095 -8.452 -2.145 1.00 0.00 LIG
2378ATOM 6923 C LIG 1 1.107 -14.484 -4.358 1.00 0.00 LIG
2379ATOM 6924 C1 LIG 1 1.238 -13.019 -4.003 1.00 0.00 LIG
2380ATOM 6925 C2 LIG 1 2.453 -15.187 -4.348 1.00 0.00 LIG
2381ATOM 6926 C3 LIG 1 1.476 -12.821 -2.518 1.00 0.00 LIG
2382ATOM 6927 C4 LIG 1 2.310 -16.634 -4.776 1.00 0.00 LIG
2383ATOM 6928 C5 LIG 1 1.592 -11.348 -2.174 1.00 0.00 LIG
2384ATOM 6929 C6 LIG 1 2.051 -16.747 -6.264 1.00 0.00 LIG
2385ATOM 6930 C7 LIG 1 0.258 -10.641 -2.298 1.00 0.00 LIG
2386ATOM 6931 C8 LIG 1 1.823 -18.192 -6.636 1.00 0.00 LIG
2387ATOM 6932 C9 LIG 1 0.407 -9.190 -1.896 1.00 0.00 LIG
2388ATOM 6933 C10 LIG 1 1.477 -18.267 -8.103 1.00 0.00 LIG
2389ATOM 6934 C11 LIG 1 -0.912 -8.454 -1.898 1.00 0.00 LIG
2390ATOM 6935 C12 LIG 1 1.092 -19.680 -8.479 1.00 0.00 LIG
2391ATOM 6936 C13 LIG 1 -1.470 -8.256 -3.292 1.00 0.00 LIG
2392ATOM 6937 C14 LIG 1 0.800 -19.795 -9.963 1.00 0.00 LIG
2393ATOM 6938 C15 LIG 1 -2.455 -7.104 -3.315 1.00 0.00 LIG
2394ATOM 6939 C16 LIG 1 -0.454 -19.042 -10.351 1.00 0.00 LIG
2395ATOM 6940 C17 LIG 1 -3.656 -7.356 -2.453 1.00 0.00 LIG
2396ATOM 6941 H LIG 1 0.661 -14.548 -5.353 1.00 0.00 LIG
2397ATOM 6942 H1 LIG 1 0.423 -14.978 -3.663 1.00 0.00 LIG
2398ATOM 6943 H2 LIG 1 0.315 -12.517 -4.301 1.00 0.00 LIG
2399ATOM 6944 H3 LIG 1 2.054 -12.569 -4.575 1.00 0.00 LIG
2400ATOM 6945 H4 LIG 1 2.875 -15.159 -3.340 1.00 0.00 LIG
2401ATOM 6946 H5 LIG 1 3.150 -14.671 -5.013 1.00 0.00 LIG
2402ATOM 6947 H6 LIG 1 2.399 -13.323 -2.220 1.00 0.00 LIG
2403ATOM 6948 H7 LIG 1 0.659 -13.273 -1.947 1.00 0.00 LIG
2404ATOM 6949 H8 LIG 1 1.496 -17.107 -4.219 1.00 0.00 LIG
2405ATOM 6950 H9 LIG 1 3.228 -17.177 -4.536 1.00 0.00 LIG
2406ATOM 6951 H10 LIG 1 2.330 -10.869 -2.822 1.00 0.00 LIG
2407ATOM 6952 H11 LIG 1 1.949 -11.250 -1.146 1.00 0.00 LIG
2408ATOM 6953 H12 LIG 1 2.900 -16.345 -6.823 1.00 0.00 LIG
2409ATOM 6954 H13 LIG 1 1.172 -16.167 -6.553 1.00 0.00 LIG
2410ATOM 6955 H14 LIG 1 -0.468 -11.132 -1.652 1.00 0.00 LIG
2411ATOM 6956 H15 LIG 1 -0.125 -10.708 -3.317 1.00 0.00 LIG
2412ATOM 6957 H16 LIG 1 1.004 -18.603 -6.039 1.00 0.00 LIG
2413ATOM 6958 H17 LIG 1 2.718 -18.785 -6.426 1.00 0.00 LIG
2414ATOM 6959 H18 LIG 1 1.103 -8.692 -2.573 1.00 0.00 LIG
2415ATOM 6960 H19 LIG 1 0.829 -9.140 -0.891 1.00 0.00 LIG
2416ATOM 6961 H20 LIG 1 2.334 -17.947 -8.700 1.00 0.00 LIG
2417ATOM 6962 H21 LIG 1 0.656 -17.577 -8.312 1.00 0.00 LIG
2418ATOM 6963 H22 LIG 1 -0.770 -7.479 -1.424 1.00 0.00 LIG
2419ATOM 6964 H23 LIG 1 -1.636 -9.011 -1.302 1.00 0.00 LIG
2420ATOM 6965 H24 LIG 1 0.217 -19.992 -7.902 1.00 0.00 LIG
2421ATOM 6966 H25 LIG 1 1.913 -20.355 -8.221 1.00 0.00 LIG
2422ATOM 6967 H26 LIG 1 -1.940 -9.179 -3.645 1.00 0.00 LIG
2423ATOM 6968 H27 LIG 1 -0.654 -8.014 -3.976 1.00 0.00 LIG
2424ATOM 6969 H28 LIG 1 0.671 -20.849 -10.219 1.00 0.00 LIG
2425ATOM 6970 H29 LIG 1 1.648 -19.416 -10.540 1.00 0.00 LIG
2426ATOM 6971 H30 LIG 1 -2.796 -6.919 -4.337 1.00 0.00 LIG
2427ATOM 6972 H31 LIG 1 -1.948 -6.211 -2.940 1.00 0.00 LIG
2428ATOM 6973 H32 LIG 1 -0.323 -17.963 -10.235 1.00 0.00 LIG
2429ATOM 6974 H33 LIG 1 -1.298 -19.356 -9.731 1.00 0.00 LIG
2430ATOM 6975 H34 LIG 1 -0.703 -19.238 -11.397 1.00 0.00 LIG
2431ATOM 6976 H35 LIG 1 -5.088 -6.361 -1.631 1.00 0.00 LIG
2432TER
2433REMARK Energy: -57.4004
2434REMARK SimpleFitness: -57.4004
2435REMARK FullFitness: -1955.8317
2436REMARK InterFull: -43.4131
2437REMARK IntraFull: -30.6164
2438REMARK solvFull: -2222.6
2439REMARK surfFull: 340.798
2440REMARK extraFull: 0.0
2441REMARK deltaGcompsolvpol: -2222.6
2442REMARK deltaGcompsolvnonpol: 340.798
2443REMARK deltaGprotsolvpol: -2238.93
2444REMARK deltaGprotsolvnonpol: 342.183
2445REMARK deltaGligsolvpol: -5.27436
2446REMARK deltaGligsolvnonpol: 8.24492
2447REMARK deltaGvdw: -43.4131
2448REMARK deltaGelec: 0.0
2449REMARK deltaG: -7.6856937
2450REMARK Cluster: 3
2451REMARK ClusterRank: 8
2452ATOM 6921 O LIG 1 -4.335 -5.843 -2.045 1.00 0.00 LIG
2453ATOM 6922 O1 LIG 1 -4.091 -8.099 -1.884 1.00 0.00 LIG
2454ATOM 6923 C LIG 1 0.435 -13.445 -4.713 1.00 0.00 LIG
2455ATOM 6924 C1 LIG 1 0.222 -12.907 -3.310 1.00 0.00 LIG
2456ATOM 6925 C2 LIG 1 1.661 -14.326 -4.853 1.00 0.00 LIG
2457ATOM 6926 C3 LIG 1 1.426 -12.130 -2.805 1.00 0.00 LIG
2458ATOM 6927 C4 LIG 1 1.523 -15.580 -4.015 1.00 0.00 LIG
2459ATOM 6928 C5 LIG 1 1.093 -11.365 -1.543 1.00 0.00 LIG
2460ATOM 6929 C6 LIG 1 2.820 -16.351 -3.952 1.00 0.00 LIG
2461ATOM 6930 C7 LIG 1 0.800 -9.893 -1.803 1.00 0.00 LIG
2462ATOM 6931 C8 LIG 1 3.259 -16.919 -5.284 1.00 0.00 LIG
2463ATOM 6932 C9 LIG 1 -0.547 -9.680 -2.446 1.00 0.00 LIG
2464ATOM 6933 C10 LIG 1 2.331 -18.011 -5.780 1.00 0.00 LIG
2465ATOM 6934 C11 LIG 1 -0.831 -8.217 -2.654 1.00 0.00 LIG
2466ATOM 6935 C12 LIG 1 1.642 -17.562 -7.053 1.00 0.00 LIG
2467ATOM 6936 C13 LIG 1 -1.950 -8.098 -3.667 1.00 0.00 LIG
2468ATOM 6937 C14 LIG 1 0.671 -18.607 -7.562 1.00 0.00 LIG
2469ATOM 6938 C15 LIG 1 -2.744 -6.829 -3.437 1.00 0.00 LIG
2470ATOM 6939 C16 LIG 1 1.393 -19.834 -8.072 1.00 0.00 LIG
2471ATOM 6940 C17 LIG 1 -3.752 -7.022 -2.351 1.00 0.00 LIG
2472ATOM 6941 H LIG 1 0.531 -12.601 -5.399 1.00 0.00 LIG
2473ATOM 6942 H1 LIG 1 -0.451 -14.007 -5.018 1.00 0.00 LIG
2474ATOM 6943 H2 LIG 1 -0.016 -13.713 -2.612 1.00 0.00 LIG
2475ATOM 6944 H3 LIG 1 -0.656 -12.264 -3.335 1.00 0.00 LIG
2476ATOM 6945 H4 LIG 1 2.567 -13.785 -4.573 1.00 0.00 LIG
2477ATOM 6946 H5 LIG 1 1.772 -14.595 -5.906 1.00 0.00 LIG
2478ATOM 6947 H6 LIG 1 1.800 -11.453 -3.574 1.00 0.00 LIG
2479ATOM 6948 H7 LIG 1 2.231 -12.834 -2.575 1.00 0.00 LIG
2480ATOM 6949 H8 LIG 1 0.716 -16.201 -4.409 1.00 0.00 LIG
2481ATOM 6950 H9 LIG 1 1.258 -15.323 -2.989 1.00 0.00 LIG
2482ATOM 6951 H10 LIG 1 1.954 -11.421 -0.873 1.00 0.00 LIG
2483ATOM 6952 H11 LIG 1 0.256 -11.846 -1.035 1.00 0.00 LIG
2484ATOM 6953 H12 LIG 1 2.711 -17.169 -3.235 1.00 0.00 LIG
2485ATOM 6954 H13 LIG 1 3.605 -15.690 -3.574 1.00 0.00 LIG
2486ATOM 6955 H14 LIG 1 1.586 -9.463 -2.426 1.00 0.00 LIG
2487ATOM 6956 H15 LIG 1 0.802 -9.352 -0.855 1.00 0.00 LIG
2488ATOM 6957 H16 LIG 1 4.250 -17.356 -5.141 1.00 0.00 LIG
2489ATOM 6958 H17 LIG 1 3.369 -16.132 -6.035 1.00 0.00 LIG
2490ATOM 6959 H18 LIG 1 -1.324 -10.090 -1.803 1.00 0.00 LIG
2491ATOM 6960 H19 LIG 1 -0.600 -10.196 -3.405 1.00 0.00 LIG
2492ATOM 6961 H20 LIG 1 1.594 -18.278 -5.018 1.00 0.00 LIG
2493ATOM 6962 H21 LIG 1 2.927 -18.904 -5.981 1.00 0.00 LIG
2494ATOM 6963 H22 LIG 1 0.059 -7.706 -3.030 1.00 0.00 LIG
2495ATOM 6964 H23 LIG 1 -1.103 -7.758 -1.700 1.00 0.00 LIG
2496ATOM 6965 H24 LIG 1 2.391 -17.346 -7.820 1.00 0.00 LIG
2497ATOM 6966 H25 LIG 1 1.096 -16.635 -6.860 1.00 0.00 LIG
2498ATOM 6967 H26 LIG 1 -2.592 -8.984 -3.632 1.00 0.00 LIG
2499ATOM 6968 H27 LIG 1 -1.507 -8.067 -4.666 1.00 0.00 LIG
2500ATOM 6969 H28 LIG 1 0.086 -18.176 -8.379 1.00 0.00 LIG
2501ATOM 6970 H29 LIG 1 -0.025 -18.890 -6.767 1.00 0.00 LIG
2502ATOM 6971 H30 LIG 1 -3.277 -6.554 -4.351 1.00 0.00 LIG
2503ATOM 6972 H31 LIG 1 -2.080 -6.021 -3.131 1.00 0.00 LIG
2504ATOM 6973 H32 LIG 1 1.920 -20.351 -7.266 1.00 0.00 LIG
2505ATOM 6974 H33 LIG 1 2.123 -19.559 -8.838 1.00 0.00 LIG
2506ATOM 6975 H34 LIG 1 0.678 -20.535 -8.509 1.00 0.00 LIG
2507ATOM 6976 H35 LIG 1 -5.048 -5.994 -1.381 1.00 0.00 LIG
2508TER
2509REMARK Energy: -67.6509
2510REMARK SimpleFitness: -67.6509
2511REMARK FullFitness: -1966.2329
2512REMARK InterFull: -42.9823
2513REMARK IntraFull: -39.2497
2514REMARK solvFull: -2224.75
2515REMARK surfFull: 340.749
2516REMARK extraFull: 0.0
2517REMARK deltaGcompsolvpol: -2224.75
2518REMARK deltaGcompsolvnonpol: 340.749
2519REMARK deltaGprotsolvpol: -2238.93
2520REMARK deltaGprotsolvnonpol: 342.183
2521REMARK deltaGligsolvpol: -5.30391
2522REMARK deltaGligsolvnonpol: 7.98947
2523REMARK deltaGvdw: -42.9823
2524REMARK deltaGelec: 0.0
2525REMARK deltaG: -7.755177
2526REMARK Cluster: 4
2527REMARK ClusterRank: 0
2528ATOM 6921 O LIG 1 1.970 -20.454 -1.897 1.00 0.00 LIG
2529ATOM 6922 O1 LIG 1 2.985 -21.307 -3.735 1.00 0.00 LIG
2530ATOM 6923 C LIG 1 1.783 -12.788 -2.561 1.00 0.00 LIG
2531ATOM 6924 C1 LIG 1 1.776 -12.849 -4.077 1.00 0.00 LIG
2532ATOM 6925 C2 LIG 1 1.733 -11.351 -2.080 1.00 0.00 LIG
2533ATOM 6926 C3 LIG 1 1.818 -14.270 -4.595 1.00 0.00 LIG
2534ATOM 6927 C4 LIG 1 0.355 -10.748 -2.267 1.00 0.00 LIG
2535ATOM 6928 C5 LIG 1 3.149 -14.931 -4.295 1.00 0.00 LIG
2536ATOM 6929 C6 LIG 1 0.353 -9.317 -1.769 1.00 0.00 LIG
2537ATOM 6930 C7 LIG 1 3.329 -16.194 -5.112 1.00 0.00 LIG
2538ATOM 6931 C8 LIG 1 -1.018 -8.683 -1.872 1.00 0.00 LIG
2539ATOM 6932 C9 LIG 1 2.273 -17.229 -4.784 1.00 0.00 LIG
2540ATOM 6933 C10 LIG 1 -1.308 -8.213 -3.281 1.00 0.00 LIG
2541ATOM 6934 C11 LIG 1 2.622 -18.537 -5.460 1.00 0.00 LIG
2542ATOM 6935 C12 LIG 1 -2.690 -7.606 -3.415 1.00 0.00 LIG
2543ATOM 6936 C13 LIG 1 1.479 -19.540 -5.402 1.00 0.00 LIG
2544ATOM 6937 C14 LIG 1 -2.901 -6.410 -2.510 1.00 0.00 LIG
2545ATOM 6938 C15 LIG 1 1.035 -19.893 -3.989 1.00 0.00 LIG
2546ATOM 6939 C16 LIG 1 -4.158 -5.685 -2.925 1.00 0.00 LIG
2547ATOM 6940 C17 LIG 1 2.126 -20.598 -3.234 1.00 0.00 LIG
2548ATOM 6941 H LIG 1 2.696 -13.250 -2.175 1.00 0.00 LIG
2549ATOM 6942 H1 LIG 1 0.935 -13.349 -2.158 1.00 0.00 LIG
2550ATOM 6943 H2 LIG 1 2.629 -12.289 -4.470 1.00 0.00 LIG
2551ATOM 6944 H3 LIG 1 0.871 -12.375 -4.463 1.00 0.00 LIG
2552ATOM 6945 H4 LIG 1 2.479 -10.752 -2.609 1.00 0.00 LIG
2553ATOM 6946 H5 LIG 1 1.985 -11.324 -1.017 1.00 0.00 LIG
2554ATOM 6947 H6 LIG 1 1.663 -14.253 -5.677 1.00 0.00 LIG
2555ATOM 6948 H7 LIG 1 0.998 -14.842 -4.152 1.00 0.00 LIG
2556ATOM 6949 H8 LIG 1 -0.369 -11.337 -1.704 1.00 0.00 LIG
2557ATOM 6950 H9 LIG 1 0.051 -10.782 -3.314 1.00 0.00 LIG
2558ATOM 6951 H10 LIG 1 3.220 -15.171 -3.231 1.00 0.00 LIG
2559ATOM 6952 H11 LIG 1 3.962 -14.239 -4.531 1.00 0.00 LIG
2560ATOM 6953 H12 LIG 1 1.083 -8.723 -2.322 1.00 0.00 LIG
2561ATOM 6954 H13 LIG 1 0.657 -9.317 -0.721 1.00 0.00 LIG
2562ATOM 6955 H14 LIG 1 4.320 -16.610 -4.913 1.00 0.00 LIG
2563ATOM 6956 H15 LIG 1 3.287 -15.956 -6.178 1.00 0.00 LIG
2564ATOM 6957 H16 LIG 1 -1.042 -7.830 -1.190 1.00 0.00 LIG
2565ATOM 6958 H17 LIG 1 -1.786 -9.390 -1.548 1.00 0.00 LIG
2566ATOM 6959 H18 LIG 1 1.289 -16.896 -5.125 1.00 0.00 LIG
2567ATOM 6960 H19 LIG 1 2.223 -17.364 -3.700 1.00 0.00 LIG
2568ATOM 6961 H20 LIG 1 -1.240 -9.057 -3.971 1.00 0.00 LIG
2569ATOM 6962 H21 LIG 1 -0.553 -7.482 -3.583 1.00 0.00 LIG
2570ATOM 6963 H22 LIG 1 3.522 -18.954 -5.002 1.00 0.00 LIG
2571ATOM 6964 H23 LIG 1 2.862 -18.342 -6.509 1.00 0.00 LIG
2572ATOM 6965 H24 LIG 1 -3.447 -8.363 -3.193 1.00 0.00 LIG
2573ATOM 6966 H25 LIG 1 -2.832 -7.297 -4.454 1.00 0.00 LIG
2574ATOM 6967 H26 LIG 1 1.780 -20.446 -5.934 1.00 0.00 LIG
2575ATOM 6968 H27 LIG 1 0.622 -19.124 -5.938 1.00 0.00 LIG
2576ATOM 6969 H28 LIG 1 -2.048 -5.731 -2.571 1.00 0.00 LIG
2577ATOM 6970 H29 LIG 1 -2.998 -6.735 -1.472 1.00 0.00 LIG
2578ATOM 6971 H30 LIG 1 0.173 -20.564 -4.029 1.00 0.00 LIG
2579ATOM 6972 H31 LIG 1 0.735 -18.993 -3.450 1.00 0.00 LIG
2580ATOM 6973 H32 LIG 1 -5.019 -6.356 -2.876 1.00 0.00 LIG
2581ATOM 6974 H33 LIG 1 -4.066 -5.320 -3.952 1.00 0.00 LIG
2582ATOM 6975 H34 LIG 1 -4.341 -4.832 -2.266 1.00 0.00 LIG
2583ATOM 6976 H35 LIG 1 2.662 -20.967 -1.430 1.00 0.00 LIG
2584TER
2585REMARK Energy: -67.6463
2586REMARK SimpleFitness: -67.6463
2587REMARK FullFitness: -1966.2025
2588REMARK InterFull: -43.0037
2589REMARK IntraFull: -39.2428
2590REMARK solvFull: -2224.7
2591REMARK surfFull: 340.744
2592REMARK extraFull: 0.0
2593REMARK deltaGcompsolvpol: -2224.7
2594REMARK deltaGcompsolvnonpol: 340.744
2595REMARK deltaGprotsolvpol: -2238.93
2596REMARK deltaGprotsolvnonpol: 342.183
2597REMARK deltaGligsolvpol: -5.3045
2598REMARK deltaGligsolvnonpol: 7.99133
2599REMARK deltaGvdw: -43.0037
2600REMARK deltaGelec: 0.0
2601REMARK deltaG: -7.754751
2602REMARK Cluster: 4
2603REMARK ClusterRank: 1
2604ATOM 6921 O LIG 1 1.970 -20.448 -1.913 1.00 0.00 LIG
2605ATOM 6922 O1 LIG 1 2.990 -21.286 -3.756 1.00 0.00 LIG
2606ATOM 6923 C LIG 1 1.775 -12.785 -2.562 1.00 0.00 LIG
2607ATOM 6924 C1 LIG 1 1.764 -12.846 -4.079 1.00 0.00 LIG
2608ATOM 6925 C2 LIG 1 1.727 -11.348 -2.082 1.00 0.00 LIG
2609ATOM 6926 C3 LIG 1 1.805 -14.267 -4.597 1.00 0.00 LIG
2610ATOM 6927 C4 LIG 1 0.351 -10.742 -2.268 1.00 0.00 LIG
2611ATOM 6928 C5 LIG 1 3.136 -14.929 -4.300 1.00 0.00 LIG
2612ATOM 6929 C6 LIG 1 0.351 -9.312 -1.770 1.00 0.00 LIG
2613ATOM 6930 C7 LIG 1 3.316 -16.190 -5.120 1.00 0.00 LIG
2614ATOM 6931 C8 LIG 1 -1.019 -8.676 -1.873 1.00 0.00 LIG
2615ATOM 6932 C9 LIG 1 2.259 -17.224 -4.795 1.00 0.00 LIG
2616ATOM 6933 C10 LIG 1 -1.309 -8.206 -3.282 1.00 0.00 LIG
2617ATOM 6934 C11 LIG 1 2.605 -18.528 -5.481 1.00 0.00 LIG
2618ATOM 6935 C12 LIG 1 -2.691 -7.599 -3.416 1.00 0.00 LIG
2619ATOM 6936 C13 LIG 1 1.464 -19.534 -5.416 1.00 0.00 LIG
2620ATOM 6937 C14 LIG 1 -2.902 -6.404 -2.511 1.00 0.00 LIG
2621ATOM 6938 C15 LIG 1 1.028 -19.889 -4.002 1.00 0.00 LIG
2622ATOM 6939 C16 LIG 1 -4.158 -5.677 -2.926 1.00 0.00 LIG
2623ATOM 6940 C17 LIG 1 2.126 -20.588 -3.251 1.00 0.00 LIG
2624ATOM 6941 H LIG 1 2.688 -13.248 -2.179 1.00 0.00 LIG
2625ATOM 6942 H1 LIG 1 0.927 -13.345 -2.158 1.00 0.00 LIG
2626ATOM 6943 H2 LIG 1 2.616 -12.286 -4.474 1.00 0.00 LIG
2627ATOM 6944 H3 LIG 1 0.858 -12.372 -4.462 1.00 0.00 LIG
2628ATOM 6945 H4 LIG 1 2.474 -10.750 -2.613 1.00 0.00 LIG
2629ATOM 6946 H5 LIG 1 1.981 -11.321 -1.020 1.00 0.00 LIG
2630ATOM 6947 H6 LIG 1 1.647 -14.250 -5.679 1.00 0.00 LIG
2631ATOM 6948 H7 LIG 1 0.985 -14.839 -4.152 1.00 0.00 LIG
2632ATOM 6949 H8 LIG 1 -0.374 -11.331 -1.704 1.00 0.00 LIG
2633ATOM 6950 H9 LIG 1 0.045 -10.776 -3.314 1.00 0.00 LIG
2634ATOM 6951 H10 LIG 1 3.207 -15.172 -3.236 1.00 0.00 LIG
2635ATOM 6952 H11 LIG 1 3.949 -14.236 -4.534 1.00 0.00 LIG
2636ATOM 6953 H12 LIG 1 1.081 -8.719 -2.324 1.00 0.00 LIG
2637ATOM 6954 H13 LIG 1 0.655 -9.311 -0.722 1.00 0.00 LIG
2638ATOM 6955 H14 LIG 1 4.306 -16.607 -4.921 1.00 0.00 LIG
2639ATOM 6956 H15 LIG 1 3.274 -15.948 -6.186 1.00 0.00 LIG
2640ATOM 6957 H16 LIG 1 -1.043 -7.823 -1.191 1.00 0.00 LIG
2641ATOM 6958 H17 LIG 1 -1.788 -9.382 -1.549 1.00 0.00 LIG
2642ATOM 6959 H18 LIG 1 1.275 -16.889 -5.131 1.00 0.00 LIG
2643ATOM 6960 H19 LIG 1 2.213 -17.366 -3.712 1.00 0.00 LIG
2644ATOM 6961 H20 LIG 1 -1.241 -9.049 -3.973 1.00 0.00 LIG
2645ATOM 6962 H21 LIG 1 -0.554 -7.475 -3.584 1.00 0.00 LIG
2646ATOM 6963 H22 LIG 1 3.510 -18.946 -5.033 1.00 0.00 LIG
2647ATOM 6964 H23 LIG 1 2.835 -18.329 -6.531 1.00 0.00 LIG
2648ATOM 6965 H24 LIG 1 -3.448 -8.356 -3.194 1.00 0.00 LIG
2649ATOM 6966 H25 LIG 1 -2.833 -7.290 -4.455 1.00 0.00 LIG
2650ATOM 6967 H26 LIG 1 1.765 -20.440 -5.950 1.00 0.00 LIG
2651ATOM 6968 H27 LIG 1 0.604 -19.120 -5.949 1.00 0.00 LIG
2652ATOM 6969 H28 LIG 1 -2.048 -5.725 -2.572 1.00 0.00 LIG
2653ATOM 6970 H29 LIG 1 -2.999 -6.728 -1.473 1.00 0.00 LIG
2654ATOM 6971 H30 LIG 1 0.169 -20.565 -4.038 1.00 0.00 LIG
2655ATOM 6972 H31 LIG 1 0.725 -18.989 -3.462 1.00 0.00 LIG
2656ATOM 6973 H32 LIG 1 -5.020 -6.348 -2.877 1.00 0.00 LIG
2657ATOM 6974 H33 LIG 1 -4.065 -5.310 -3.952 1.00 0.00 LIG
2658ATOM 6975 H34 LIG 1 -4.341 -4.825 -2.266 1.00 0.00 LIG
2659ATOM 6976 H35 LIG 1 2.669 -20.956 -1.448 1.00 0.00 LIG
2660TER
2661REMARK Energy: -56.1758
2662REMARK SimpleFitness: -56.1758
2663REMARK FullFitness: -1956.2009
2664REMARK InterFull: -43.0102
2665REMARK IntraFull: -29.1407
2666REMARK solvFull: -2225.02
2667REMARK surfFull: 340.97
2668REMARK extraFull: 0.0
2669REMARK deltaGcompsolvpol: -2225.02
2670REMARK deltaGcompsolvnonpol: 340.97
2671REMARK deltaGprotsolvpol: -2238.93
2672REMARK deltaGprotsolvnonpol: 342.183
2673REMARK deltaGligsolvpol: -5.23898
2674REMARK deltaGligsolvnonpol: 8.2645
2675REMARK deltaGvdw: -43.0102
2676REMARK deltaGelec: 0.0
2677REMARK deltaG: -7.7834253
2678REMARK Cluster: 4
2679REMARK ClusterRank: 2
2680ATOM 6921 O LIG 1 2.827 -21.482 -4.197 1.00 0.00 LIG
2681ATOM 6922 O1 LIG 1 4.252 -20.021 -5.182 1.00 0.00 LIG
2682ATOM 6923 C LIG 1 2.072 -13.102 -1.648 1.00 0.00 LIG
2683ATOM 6924 C1 LIG 1 2.431 -14.215 -2.614 1.00 0.00 LIG
2684ATOM 6925 C2 LIG 1 0.631 -12.665 -1.843 1.00 0.00 LIG
2685ATOM 6926 C3 LIG 1 2.942 -13.668 -3.933 1.00 0.00 LIG
2686ATOM 6927 C4 LIG 1 0.489 -11.356 -2.596 1.00 0.00 LIG
2687ATOM 6928 C5 LIG 1 3.165 -14.797 -4.915 1.00 0.00 LIG
2688ATOM 6929 C6 LIG 1 0.936 -10.180 -1.744 1.00 0.00 LIG
2689ATOM 6930 C7 LIG 1 1.851 -15.174 -5.572 1.00 0.00 LIG
2690ATOM 6931 C8 LIG 1 0.309 -8.835 -2.096 1.00 0.00 LIG
2691ATOM 6932 C9 LIG 1 2.024 -16.364 -6.488 1.00 0.00 LIG
2692ATOM 6933 C10 LIG 1 -1.202 -8.808 -1.943 1.00 0.00 LIG
2693ATOM 6934 C11 LIG 1 2.039 -17.652 -5.695 1.00 0.00 LIG
2694ATOM 6935 C12 LIG 1 -1.953 -8.907 -3.260 1.00 0.00 LIG
2695ATOM 6936 C13 LIG 1 2.141 -18.826 -6.646 1.00 0.00 LIG
2696ATOM 6937 C14 LIG 1 -1.955 -7.619 -4.045 1.00 0.00 LIG
2697ATOM 6938 C15 LIG 1 1.936 -20.137 -5.908 1.00 0.00 LIG
2698ATOM 6939 C16 LIG 1 -2.901 -6.614 -3.421 1.00 0.00 LIG
2699ATOM 6940 C17 LIG 1 3.127 -20.480 -5.056 1.00 0.00 LIG
2700ATOM 6941 H LIG 1 2.772 -12.268 -1.741 1.00 0.00 LIG
2701ATOM 6942 H1 LIG 1 2.166 -13.499 -0.634 1.00 0.00 LIG
2702ATOM 6943 H2 LIG 1 1.570 -14.870 -2.766 1.00 0.00 LIG
2703ATOM 6944 H3 LIG 1 3.216 -14.831 -2.171 1.00 0.00 LIG
2704ATOM 6945 H4 LIG 1 0.162 -12.551 -0.863 1.00 0.00 LIG
2705ATOM 6946 H5 LIG 1 0.073 -13.445 -2.369 1.00 0.00 LIG
2706ATOM 6947 H6 LIG 1 3.885 -13.145 -3.756 1.00 0.00 LIG
2707ATOM 6948 H7 LIG 1 2.239 -12.947 -4.357 1.00 0.00 LIG
2708ATOM 6949 H8 LIG 1 -0.556 -11.254 -2.876 1.00 0.00 LIG
2709ATOM 6950 H9 LIG 1 1.065 -11.386 -3.520 1.00 0.00 LIG
2710ATOM 6951 H10 LIG 1 3.612 -15.653 -4.403 1.00 0.00 LIG
2711ATOM 6952 H11 LIG 1 3.864 -14.473 -5.690 1.00 0.00 LIG
2712ATOM 6953 H12 LIG 1 2.022 -10.088 -1.818 1.00 0.00 LIG
2713ATOM 6954 H13 LIG 1 0.721 -10.393 -0.697 1.00 0.00 LIG
2714ATOM 6955 H14 LIG 1 1.496 -14.320 -6.155 1.00 0.00 LIG
2715ATOM 6956 H15 LIG 1 1.086 -15.396 -4.823 1.00 0.00 LIG
2716ATOM 6957 H16 LIG 1 0.607 -8.510 -3.090 1.00 0.00 LIG
2717ATOM 6958 H17 LIG 1 0.727 -8.101 -1.401 1.00 0.00 LIG
2718ATOM 6959 H18 LIG 1 2.943 -16.264 -7.069 1.00 0.00 LIG
2719ATOM 6960 H19 LIG 1 1.190 -16.398 -7.193 1.00 0.00 LIG
2720ATOM 6961 H20 LIG 1 -1.489 -7.890 -1.425 1.00 0.00 LIG
2721ATOM 6962 H21 LIG 1 -1.514 -9.638 -1.310 1.00 0.00 LIG
2722ATOM 6963 H22 LIG 1 1.120 -17.731 -5.106 1.00 0.00 LIG
2723ATOM 6964 H23 LIG 1 2.878 -17.661 -4.994 1.00 0.00 LIG
2724ATOM 6965 H24 LIG 1 -2.989 -9.173 -3.048 1.00 0.00 LIG
2725ATOM 6966 H25 LIG 1 -1.526 -9.699 -3.878 1.00 0.00 LIG
2726ATOM 6967 H26 LIG 1 3.106 -18.804 -7.161 1.00 0.00 LIG
2727ATOM 6968 H27 LIG 1 1.364 -18.729 -7.409 1.00 0.00 LIG
2728ATOM 6969 H28 LIG 1 -2.289 -7.824 -5.065 1.00 0.00 LIG
2729ATOM 6970 H29 LIG 1 -0.943 -7.216 -4.107 1.00 0.00 LIG
2730ATOM 6971 H30 LIG 1 1.795 -20.947 -6.628 1.00 0.00 LIG
2731ATOM 6972 H31 LIG 1 1.048 -20.061 -5.273 1.00 0.00 LIG
2732ATOM 6973 H32 LIG 1 -2.545 -6.295 -2.438 1.00 0.00 LIG
2733ATOM 6974 H33 LIG 1 -3.897 -7.047 -3.302 1.00 0.00 LIG
2734ATOM 6975 H34 LIG 1 -2.983 -5.729 -4.056 1.00 0.00 LIG
2735ATOM 6976 H35 LIG 1 3.623 -21.752 -3.695 1.00 0.00 LIG
2736TER
2737REMARK Energy: -64.1375
2738REMARK SimpleFitness: -64.1375
2739REMARK FullFitness: -1966.0557
2740REMARK InterFull: -52.2335
2741REMARK IntraFull: -31.067
2742REMARK solvFull: -2222.56
2743REMARK surfFull: 339.805
2744REMARK extraFull: 0.0
2745REMARK deltaGcompsolvpol: -2222.56
2746REMARK deltaGcompsolvnonpol: 339.805
2747REMARK deltaGprotsolvpol: -2238.93
2748REMARK deltaGprotsolvnonpol: 342.183
2749REMARK deltaGligsolvpol: -5.15831
2750REMARK deltaGligsolvnonpol: 7.90717
2751REMARK deltaGvdw: -52.2335
2752REMARK deltaGelec: 0.0
2753REMARK deltaG: -8.586743
2754REMARK Cluster: 5
2755REMARK ClusterRank: 0
2756ATOM 6921 O LIG 1 3.938 -13.976 -7.142 1.00 0.00 LIG
2757ATOM 6922 O1 LIG 1 2.387 -12.903 -5.896 1.00 0.00 LIG
2758ATOM 6923 C LIG 1 0.315 -8.971 -1.862 1.00 0.00 LIG
2759ATOM 6924 C1 LIG 1 -0.047 -10.405 -2.159 1.00 0.00 LIG
2760ATOM 6925 C2 LIG 1 -0.945 -8.133 -1.967 1.00 0.00 LIG
2761ATOM 6926 C3 LIG 1 0.953 -11.417 -1.653 1.00 0.00 LIG
2762ATOM 6927 C4 LIG 1 -1.334 -7.906 -3.412 1.00 0.00 LIG
2763ATOM 6928 C5 LIG 1 2.046 -11.625 -2.672 1.00 0.00 LIG
2764ATOM 6929 C6 LIG 1 -2.746 -7.379 -3.554 1.00 0.00 LIG
2765ATOM 6930 C7 LIG 1 2.747 -12.951 -2.484 1.00 0.00 LIG
2766ATOM 6931 C8 LIG 1 -3.049 -6.147 -2.728 1.00 0.00 LIG
2767ATOM 6932 C9 LIG 1 1.837 -14.108 -2.863 1.00 0.00 LIG
2768ATOM 6933 C10 LIG 1 -4.399 -5.620 -3.158 1.00 0.00 LIG
2769ATOM 6934 C11 LIG 1 2.603 -15.403 -3.075 1.00 0.00 LIG
2770ATOM 6935 C12 LIG 1 -4.777 -4.402 -2.344 1.00 0.00 LIG
2771ATOM 6936 C13 LIG 1 3.521 -15.403 -4.288 1.00 0.00 LIG
2772ATOM 6937 C14 LIG 1 -6.220 -4.015 -2.607 1.00 0.00 LIG
2773ATOM 6938 C15 LIG 1 2.742 -15.276 -5.586 1.00 0.00 LIG
2774ATOM 6939 C16 LIG 1 -6.381 -3.359 -3.958 1.00 0.00 LIG
2775ATOM 6940 C17 LIG 1 2.959 -13.931 -6.216 1.00 0.00 LIG
2776ATOM 6941 H LIG 1 1.079 -8.615 -2.553 1.00 0.00 LIG
2777ATOM 6942 H1 LIG 1 0.708 -8.898 -0.846 1.00 0.00 LIG
2778ATOM 6943 H2 LIG 1 -0.242 -10.558 -3.222 1.00 0.00 LIG
2779ATOM 6944 H3 LIG 1 -0.979 -10.582 -1.639 1.00 0.00 LIG
2780ATOM 6945 H4 LIG 1 -0.783 -7.175 -1.469 1.00 0.00 LIG
2781ATOM 6946 H5 LIG 1 -1.765 -8.633 -1.448 1.00 0.00 LIG
2782ATOM 6947 H6 LIG 1 0.414 -12.350 -1.476 1.00 0.00 LIG
2783ATOM 6948 H7 LIG 1 1.375 -11.108 -0.695 1.00 0.00 LIG
2784ATOM 6949 H8 LIG 1 -1.277 -8.837 -3.979 1.00 0.00 LIG
2785ATOM 6950 H9 LIG 1 -0.621 -7.220 -3.870 1.00 0.00 LIG
2786ATOM 6951 H10 LIG 1 2.767 -10.806 -2.603 1.00 0.00 LIG
2787ATOM 6952 H11 LIG 1 1.617 -11.605 -3.675 1.00 0.00 LIG
2788ATOM 6953 H12 LIG 1 -3.450 -8.167 -3.275 1.00 0.00 LIG
2789ATOM 6954 H13 LIG 1 -2.921 -7.153 -4.610 1.00 0.00 LIG
2790ATOM 6955 H14 LIG 1 3.081 -13.062 -1.449 1.00 0.00 LIG
2791ATOM 6956 H15 LIG 1 3.632 -12.945 -3.121 1.00 0.00 LIG
2792ATOM 6957 H16 LIG 1 -2.286 -5.380 -2.874 1.00 0.00 LIG
2793ATOM 6958 H17 LIG 1 -3.073 -6.392 -1.663 1.00 0.00 LIG
2794ATOM 6959 H18 LIG 1 1.262 -13.856 -3.757 1.00 0.00 LIG
2795ATOM 6960 H19 LIG 1 1.111 -14.269 -2.063 1.00 0.00 LIG
2796ATOM 6961 H20 LIG 1 -5.152 -6.401 -3.023 1.00 0.00 LIG
2797ATOM 6962 H21 LIG 1 -4.373 -5.372 -4.222 1.00 0.00 LIG
2798ATOM 6963 H22 LIG 1 1.884 -16.215 -3.197 1.00 0.00 LIG
2799ATOM 6964 H23 LIG 1 3.186 -15.625 -2.178 1.00 0.00 LIG
2800ATOM 6965 H24 LIG 1 -4.109 -3.569 -2.577 1.00 0.00 LIG
2801ATOM 6966 H25 LIG 1 -4.656 -4.632 -1.282 1.00 0.00 LIG
2802ATOM 6967 H26 LIG 1 4.036 -16.364 -4.313 1.00 0.00 LIG
2803ATOM 6968 H27 LIG 1 4.298 -14.639 -4.189 1.00 0.00 LIG
2804ATOM 6969 H28 LIG 1 -6.551 -3.318 -1.835 1.00 0.00 LIG
2805ATOM 6970 H29 LIG 1 -6.863 -4.897 -2.545 1.00 0.00 LIG
2806ATOM 6971 H30 LIG 1 1.668 -15.417 -5.436 1.00 0.00 LIG
2807ATOM 6972 H31 LIG 1 3.059 -16.052 -6.291 1.00 0.00 LIG
2808ATOM 6973 H32 LIG 1 -6.129 -4.051 -4.766 1.00 0.00 LIG
2809ATOM 6974 H33 LIG 1 -5.730 -2.485 -4.037 1.00 0.00 LIG
2810ATOM 6975 H34 LIG 1 -7.415 -3.034 -4.097 1.00 0.00 LIG
2811ATOM 6976 H35 LIG 1 3.981 -13.119 -7.630 1.00 0.00 LIG
2812TER
2813REMARK Energy: -64.1381
2814REMARK SimpleFitness: -64.1381
2815REMARK FullFitness: -1966.0535
2816REMARK InterFull: -52.2181
2817REMARK IntraFull: -31.0792
2818REMARK solvFull: -2222.56
2819REMARK surfFull: 339.804
2820REMARK extraFull: 0.0
2821REMARK deltaGcompsolvpol: -2222.56
2822REMARK deltaGcompsolvnonpol: 339.804
2823REMARK deltaGprotsolvpol: -2238.93
2824REMARK deltaGprotsolvnonpol: 342.183
2825REMARK deltaGligsolvpol: -5.15775
2826REMARK deltaGligsolvnonpol: 7.90706
2827REMARK deltaGvdw: -52.2181
2828REMARK deltaGelec: 0.0
2829REMARK deltaG: -8.585405
2830REMARK Cluster: 5
2831REMARK ClusterRank: 1
2832ATOM 6921 O LIG 1 3.938 -13.976 -7.142 1.00 0.00 LIG
2833ATOM 6922 O1 LIG 1 2.389 -12.900 -5.896 1.00 0.00 LIG
2834ATOM 6923 C LIG 1 0.312 -8.966 -1.862 1.00 0.00 LIG
2835ATOM 6924 C1 LIG 1 -0.049 -10.400 -2.158 1.00 0.00 LIG
2836ATOM 6925 C2 LIG 1 -0.948 -8.129 -1.968 1.00 0.00 LIG
2837ATOM 6926 C3 LIG 1 0.950 -11.412 -1.652 1.00 0.00 LIG
2838ATOM 6927 C4 LIG 1 -1.337 -7.903 -3.414 1.00 0.00 LIG
2839ATOM 6928 C5 LIG 1 2.044 -11.620 -2.670 1.00 0.00 LIG
2840ATOM 6929 C6 LIG 1 -2.749 -7.375 -3.558 1.00 0.00 LIG
2841ATOM 6930 C7 LIG 1 2.745 -12.946 -2.482 1.00 0.00 LIG
2842ATOM 6931 C8 LIG 1 -3.052 -6.143 -2.732 1.00 0.00 LIG
2843ATOM 6932 C9 LIG 1 1.836 -14.103 -2.862 1.00 0.00 LIG
2844ATOM 6933 C10 LIG 1 -4.404 -5.618 -3.161 1.00 0.00 LIG
2845ATOM 6934 C11 LIG 1 2.602 -15.398 -3.072 1.00 0.00 LIG
2846ATOM 6935 C12 LIG 1 -4.782 -4.401 -2.347 1.00 0.00 LIG
2847ATOM 6936 C13 LIG 1 3.520 -15.398 -4.285 1.00 0.00 LIG
2848ATOM 6937 C14 LIG 1 -6.226 -4.015 -2.608 1.00 0.00 LIG
2849ATOM 6938 C15 LIG 1 2.742 -15.273 -5.584 1.00 0.00 LIG
2850ATOM 6939 C16 LIG 1 -6.390 -3.362 -3.961 1.00 0.00 LIG
2851ATOM 6940 C17 LIG 1 2.960 -13.929 -6.216 1.00 0.00 LIG
2852ATOM 6941 H LIG 1 1.076 -8.610 -2.553 1.00 0.00 LIG
2853ATOM 6942 H1 LIG 1 0.703 -8.893 -0.845 1.00 0.00 LIG
2854ATOM 6943 H2 LIG 1 -0.245 -10.554 -3.222 1.00 0.00 LIG
2855ATOM 6944 H3 LIG 1 -0.982 -10.578 -1.639 1.00 0.00 LIG
2856ATOM 6945 H4 LIG 1 -0.787 -7.171 -1.471 1.00 0.00 LIG
2857ATOM 6946 H5 LIG 1 -1.769 -8.629 -1.450 1.00 0.00 LIG
2858ATOM 6947 H6 LIG 1 0.412 -12.345 -1.475 1.00 0.00 LIG
2859ATOM 6948 H7 LIG 1 1.372 -11.103 -0.694 1.00 0.00 LIG
2860ATOM 6949 H8 LIG 1 -1.279 -8.834 -3.980 1.00 0.00 LIG
2861ATOM 6950 H9 LIG 1 -0.623 -7.218 -3.872 1.00 0.00 LIG
2862ATOM 6951 H10 LIG 1 2.765 -10.801 -2.601 1.00 0.00 LIG
2863ATOM 6952 H11 LIG 1 1.616 -11.600 -3.673 1.00 0.00 LIG
2864ATOM 6953 H12 LIG 1 -3.453 -8.163 -3.279 1.00 0.00 LIG
2865ATOM 6954 H13 LIG 1 -2.922 -7.149 -4.613 1.00 0.00 LIG
2866ATOM 6955 H14 LIG 1 3.079 -13.057 -1.447 1.00 0.00 LIG
2867ATOM 6956 H15 LIG 1 3.631 -12.940 -3.119 1.00 0.00 LIG
2868ATOM 6957 H16 LIG 1 -2.291 -5.375 -2.880 1.00 0.00 LIG
2869ATOM 6958 H17 LIG 1 -3.075 -6.388 -1.667 1.00 0.00 LIG
2870ATOM 6959 H18 LIG 1 1.262 -13.851 -3.756 1.00 0.00 LIG
2871ATOM 6960 H19 LIG 1 1.108 -14.263 -2.063 1.00 0.00 LIG
2872ATOM 6961 H20 LIG 1 -5.155 -6.401 -3.026 1.00 0.00 LIG
2873ATOM 6962 H21 LIG 1 -4.379 -5.371 -4.226 1.00 0.00 LIG
2874ATOM 6963 H22 LIG 1 1.882 -16.210 -3.194 1.00 0.00 LIG
2875ATOM 6964 H23 LIG 1 3.183 -15.620 -2.175 1.00 0.00 LIG
2876ATOM 6965 H24 LIG 1 -4.115 -3.567 -2.581 1.00 0.00 LIG
2877ATOM 6966 H25 LIG 1 -4.660 -4.630 -1.285 1.00 0.00 LIG
2878ATOM 6967 H26 LIG 1 4.036 -16.360 -4.309 1.00 0.00 LIG
2879ATOM 6968 H27 LIG 1 4.297 -14.634 -4.186 1.00 0.00 LIG
2880ATOM 6969 H28 LIG 1 -6.556 -3.317 -1.837 1.00 0.00 LIG
2881ATOM 6970 H29 LIG 1 -6.868 -4.897 -2.544 1.00 0.00 LIG
2882ATOM 6971 H30 LIG 1 1.668 -15.413 -5.434 1.00 0.00 LIG
2883ATOM 6972 H31 LIG 1 3.059 -16.050 -6.287 1.00 0.00 LIG
2884ATOM 6973 H32 LIG 1 -6.141 -4.055 -4.768 1.00 0.00 LIG
2885ATOM 6974 H33 LIG 1 -5.738 -2.488 -4.043 1.00 0.00 LIG
2886ATOM 6975 H34 LIG 1 -7.424 -3.036 -4.098 1.00 0.00 LIG
2887ATOM 6976 H35 LIG 1 3.982 -13.119 -7.631 1.00 0.00 LIG
2888TER
2889REMARK Energy: -68.0371
2890REMARK SimpleFitness: -68.0371
2891REMARK FullFitness: -1965.6089
2892REMARK InterFull: -46.5326
2893REMARK IntraFull: -35.0943
2894REMARK solvFull: -2223.49
2895REMARK surfFull: 339.508
2896REMARK extraFull: 0.0
2897REMARK deltaGcompsolvpol: -2223.49
2898REMARK deltaGcompsolvnonpol: 339.508
2899REMARK deltaGprotsolvpol: -2238.93
2900REMARK deltaGprotsolvnonpol: 342.183
2901REMARK deltaGligsolvpol: -5.28277
2902REMARK deltaGligsolvnonpol: 7.94898
2903REMARK deltaGvdw: -46.5326
2904REMARK deltaGelec: 0.0
2905REMARK deltaG: -8.128784
2906REMARK Cluster: 5
2907REMARK ClusterRank: 2
2908ATOM 6921 O LIG 1 3.361 -14.618 -6.750 1.00 0.00 LIG
2909ATOM 6922 O1 LIG 1 3.303 -12.497 -5.955 1.00 0.00 LIG
2910ATOM 6923 C LIG 1 -1.468 -7.698 -1.956 1.00 0.00 LIG
2911ATOM 6924 C1 LIG 1 -0.143 -8.425 -2.039 1.00 0.00 LIG
2912ATOM 6925 C2 LIG 1 -2.139 -7.499 -3.290 1.00 0.00 LIG
2913ATOM 6926 C3 LIG 1 -0.393 -9.882 -2.323 1.00 0.00 LIG
2914ATOM 6927 C4 LIG 1 -3.409 -6.701 -3.067 1.00 0.00 LIG
2915ATOM 6928 C5 LIG 1 0.855 -10.716 -2.150 1.00 0.00 LIG
2916ATOM 6929 C6 LIG 1 -3.731 -5.899 -4.307 1.00 0.00 LIG
2917ATOM 6930 C7 LIG 1 0.565 -12.110 -2.657 1.00 0.00 LIG
2918ATOM 6931 C8 LIG 1 -5.188 -5.487 -4.347 1.00 0.00 LIG
2919ATOM 6932 C9 LIG 1 1.834 -12.924 -2.730 1.00 0.00 LIG
2920ATOM 6933 C10 LIG 1 -5.485 -4.380 -3.350 1.00 0.00 LIG
2921ATOM 6934 C11 LIG 1 1.552 -14.170 -3.547 1.00 0.00 LIG
2922ATOM 6935 C12 LIG 1 -6.982 -4.152 -3.232 1.00 0.00 LIG
2923ATOM 6936 C13 LIG 1 2.787 -15.025 -3.768 1.00 0.00 LIG
2924ATOM 6937 C14 LIG 1 -7.602 -3.565 -4.487 1.00 0.00 LIG
2925ATOM 6938 C15 LIG 1 3.925 -14.299 -4.474 1.00 0.00 LIG
2926ATOM 6939 C16 LIG 1 -7.435 -2.064 -4.516 1.00 0.00 LIG
2927ATOM 6940 C17 LIG 1 3.508 -13.687 -5.783 1.00 0.00 LIG
2928ATOM 6941 H LIG 1 -1.307 -6.720 -1.499 1.00 0.00 LIG
2929ATOM 6942 H1 LIG 1 -2.157 -8.251 -1.322 1.00 0.00 LIG
2930ATOM 6943 H2 LIG 1 0.382 -8.327 -1.083 1.00 0.00 LIG
2931ATOM 6944 H3 LIG 1 0.488 -7.988 -2.818 1.00 0.00 LIG
2932ATOM 6945 H4 LIG 1 -2.381 -8.457 -3.758 1.00 0.00 LIG
2933ATOM 6946 H5 LIG 1 -1.465 -6.978 -3.968 1.00 0.00 LIG
2934ATOM 6947 H6 LIG 1 -0.790 -10.007 -3.333 1.00 0.00 LIG
2935ATOM 6948 H7 LIG 1 -1.157 -10.238 -1.637 1.00 0.00 LIG
2936ATOM 6949 H8 LIG 1 -3.299 -6.028 -2.211 1.00 0.00 LIG
2937ATOM 6950 H9 LIG 1 -4.226 -7.388 -2.830 1.00 0.00 LIG
2938ATOM 6951 H10 LIG 1 1.154 -10.748 -1.099 1.00 0.00 LIG
2939ATOM 6952 H11 LIG 1 1.679 -10.273 -2.713 1.00 0.00 LIG
2940ATOM 6953 H12 LIG 1 -3.513 -6.517 -5.181 1.00 0.00 LIG
2941ATOM 6954 H13 LIG 1 -3.087 -5.018 -4.360 1.00 0.00 LIG
2942ATOM 6955 H14 LIG 1 0.125 -12.043 -3.656 1.00 0.00 LIG
2943ATOM 6956 H15 LIG 1 -0.166 -12.607 -2.012 1.00 0.00 LIG
2944ATOM 6957 H16 LIG 1 -5.822 -6.354 -4.139 1.00 0.00 LIG
2945ATOM 6958 H17 LIG 1 -5.423 -5.148 -5.360 1.00 0.00 LIG
2946ATOM 6959 H18 LIG 1 2.174 -13.193 -1.727 1.00 0.00 LIG
2947ATOM 6960 H19 LIG 1 2.615 -12.319 -3.197 1.00 0.00 LIG
2948ATOM 6961 H20 LIG 1 -4.978 -3.462 -3.657 1.00 0.00 LIG
2949ATOM 6962 H21 LIG 1 -5.101 -4.651 -2.362 1.00 0.00 LIG
2950ATOM 6963 H22 LIG 1 1.126 -13.882 -4.511 1.00 0.00 LIG
2951ATOM 6964 H23 LIG 1 0.789 -14.766 -3.040 1.00 0.00 LIG
2952ATOM 6965 H24 LIG 1 -7.181 -3.489 -2.388 1.00 0.00 LIG
2953ATOM 6966 H25 LIG 1 -7.466 -5.106 -3.008 1.00 0.00 LIG
2954ATOM 6967 H26 LIG 1 2.501 -15.903 -4.353 1.00 0.00 LIG
2955ATOM 6968 H27 LIG 1 3.146 -15.389 -2.801 1.00 0.00 LIG
2956ATOM 6969 H28 LIG 1 -8.668 -3.797 -4.493 1.00 0.00 LIG
2957ATOM 6970 H29 LIG 1 -7.178 -4.003 -5.392 1.00 0.00 LIG
2958ATOM 6971 H30 LIG 1 4.758 -14.984 -4.651 1.00 0.00 LIG
2959ATOM 6972 H31 LIG 1 4.318 -13.492 -3.853 1.00 0.00 LIG
2960ATOM 6973 H32 LIG 1 -6.382 -1.782 -4.446 1.00 0.00 LIG
2961ATOM 6974 H33 LIG 1 -7.973 -1.611 -3.679 1.00 0.00 LIG
2962ATOM 6975 H34 LIG 1 -7.843 -1.658 -5.446 1.00 0.00 LIG
2963ATOM 6976 H35 LIG 1 3.121 -14.168 -7.591 1.00 0.00 LIG
2964TER
2965REMARK Energy: -63.0406
2966REMARK SimpleFitness: -63.0406
2967REMARK FullFitness: -1962.7876
2968REMARK InterFull: -41.6448
2969REMARK IntraFull: -35.0909
2970REMARK solvFull: -2225.69
2971REMARK surfFull: 339.638
2972REMARK extraFull: 0.0
2973REMARK deltaGcompsolvpol: -2225.69
2974REMARK deltaGcompsolvnonpol: 339.638
2975REMARK deltaGprotsolvpol: -2238.93
2976REMARK deltaGprotsolvnonpol: 342.183
2977REMARK deltaGligsolvpol: -5.31029
2978REMARK deltaGligsolvnonpol: 8.06309
2979REMARK deltaGvdw: -41.6448
2980REMARK deltaGelec: 0.0
2981REMARK deltaG: -7.7978477
2982REMARK Cluster: 5
2983REMARK ClusterRank: 3
2984ATOM 6921 O LIG 1 2.775 -16.492 -4.666 1.00 0.00 LIG
2985ATOM 6922 O1 LIG 1 1.229 -15.747 -6.139 1.00 0.00 LIG
2986ATOM 6923 C LIG 1 -1.393 -8.292 -3.426 1.00 0.00 LIG
2987ATOM 6924 C1 LIG 1 -0.302 -8.231 -2.370 1.00 0.00 LIG
2988ATOM 6925 C2 LIG 1 -2.799 -8.402 -2.860 1.00 0.00 LIG
2989ATOM 6926 C3 LIG 1 -0.095 -9.543 -1.649 1.00 0.00 LIG
2990ATOM 6927 C4 LIG 1 -3.271 -7.253 -1.990 1.00 0.00 LIG
2991ATOM 6928 C5 LIG 1 0.805 -10.497 -2.397 1.00 0.00 LIG
2992ATOM 6929 C6 LIG 1 -3.068 -5.859 -2.559 1.00 0.00 LIG
2993ATOM 6930 C7 LIG 1 1.107 -11.734 -1.577 1.00 0.00 LIG
2994ATOM 6931 C8 LIG 1 -3.826 -5.606 -3.849 1.00 0.00 LIG
2995ATOM 6932 C9 LIG 1 2.296 -12.484 -2.149 1.00 0.00 LIG
2996ATOM 6933 C10 LIG 1 -5.301 -5.414 -3.577 1.00 0.00 LIG
2997ATOM 6934 C11 LIG 1 1.998 -13.092 -3.505 1.00 0.00 LIG
2998ATOM 6935 C12 LIG 1 -6.015 -5.104 -4.876 1.00 0.00 LIG
2999ATOM 6936 C13 LIG 1 3.262 -13.711 -4.065 1.00 0.00 LIG
3000ATOM 6937 C14 LIG 1 -7.442 -4.659 -4.633 1.00 0.00 LIG
3001ATOM 6938 C15 LIG 1 3.017 -14.277 -5.455 1.00 0.00 LIG
3002ATOM 6939 C16 LIG 1 -7.483 -3.238 -4.113 1.00 0.00 LIG
3003ATOM 6940 C17 LIG 1 2.186 -15.529 -5.413 1.00 0.00 LIG
3004ATOM 6941 H LIG 1 -1.227 -9.155 -4.073 1.00 0.00 LIG
3005ATOM 6942 H1 LIG 1 -1.322 -7.407 -4.063 1.00 0.00 LIG
3006ATOM 6943 H2 LIG 1 -0.550 -7.464 -1.634 1.00 0.00 LIG
3007ATOM 6944 H3 LIG 1 0.637 -7.934 -2.842 1.00 0.00 LIG
3008ATOM 6945 H4 LIG 1 -2.885 -9.322 -2.280 1.00 0.00 LIG
3009ATOM 6946 H5 LIG 1 -3.486 -8.507 -3.693 1.00 0.00 LIG
3010ATOM 6947 H6 LIG 1 -1.056 -10.022 -1.469 1.00 0.00 LIG
3011ATOM 6948 H7 LIG 1 0.365 -9.333 -0.681 1.00 0.00 LIG
3012ATOM 6949 H8 LIG 1 -2.740 -7.318 -1.045 1.00 0.00 LIG
3013ATOM 6950 H9 LIG 1 -4.326 -7.408 -1.760 1.00 0.00 LIG
3014ATOM 6951 H10 LIG 1 1.740 -9.988 -2.645 1.00 0.00 LIG
3015ATOM 6952 H11 LIG 1 0.321 -10.794 -3.329 1.00 0.00 LIG
3016ATOM 6953 H12 LIG 1 -2.004 -5.689 -2.720 1.00 0.00 LIG
3017ATOM 6954 H13 LIG 1 -3.386 -5.126 -1.813 1.00 0.00 LIG
3018ATOM 6955 H14 LIG 1 0.228 -12.383 -1.541 1.00 0.00 LIG
3019ATOM 6956 H15 LIG 1 1.338 -11.439 -0.551 1.00 0.00 LIG
3020ATOM 6957 H16 LIG 1 -3.671 -6.414 -4.567 1.00 0.00 LIG
3021ATOM 6958 H17 LIG 1 -3.437 -4.694 -4.311 1.00 0.00 LIG
3022ATOM 6959 H18 LIG 1 2.587 -13.280 -1.458 1.00 0.00 LIG
3023ATOM 6960 H19 LIG 1 3.148 -11.804 -2.233 1.00 0.00 LIG
3024ATOM 6961 H20 LIG 1 -5.427 -4.600 -2.859 1.00 0.00 LIG
3025ATOM 6962 H21 LIG 1 -5.734 -6.313 -3.131 1.00 0.00 LIG
3026ATOM 6963 H22 LIG 1 1.637 -12.335 -4.205 1.00 0.00 LIG
3027ATOM 6964 H23 LIG 1 1.213 -13.846 -3.405 1.00 0.00 LIG
3028ATOM 6965 H24 LIG 1 -6.014 -5.999 -5.503 1.00 0.00 LIG
3029ATOM 6966 H25 LIG 1 -5.475 -4.327 -5.421 1.00 0.00 LIG
3030ATOM 6967 H26 LIG 1 3.631 -14.478 -3.378 1.00 0.00 LIG
3031ATOM 6968 H27 LIG 1 4.033 -12.938 -4.130 1.00 0.00 LIG
3032ATOM 6969 H28 LIG 1 -7.935 -5.333 -3.927 1.00 0.00 LIG
3033ATOM 6970 H29 LIG 1 -7.995 -4.702 -5.575 1.00 0.00 LIG
3034ATOM 6971 H30 LIG 1 3.962 -14.514 -5.951 1.00 0.00 LIG
3035ATOM 6972 H31 LIG 1 2.486 -13.542 -6.066 1.00 0.00 LIG
3036ATOM 6973 H32 LIG 1 -6.938 -2.570 -4.786 1.00 0.00 LIG
3037ATOM 6974 H33 LIG 1 -7.035 -3.167 -3.119 1.00 0.00 LIG
3038ATOM 6975 H34 LIG 1 -8.516 -2.890 -4.045 1.00 0.00 LIG
3039ATOM 6976 H35 LIG 1 2.281 -17.331 -4.766 1.00 0.00 LIG
3040TER
3041REMARK Energy: -57.9758
3042REMARK SimpleFitness: -57.9758
3043REMARK FullFitness: -1957.9099
3044REMARK InterFull: -44.1488
3045REMARK IntraFull: -27.943
3046REMARK solvFull: -2225.59
3047REMARK surfFull: 339.772
3048REMARK extraFull: 0.0
3049REMARK deltaGcompsolvpol: -2225.59
3050REMARK deltaGcompsolvnonpol: 339.772
3051REMARK deltaGprotsolvpol: -2238.93
3052REMARK deltaGprotsolvnonpol: 342.183
3053REMARK deltaGligsolvpol: -5.29926
3054REMARK deltaGligsolvnonpol: 8.32158
3055REMARK deltaGvdw: -44.1488
3056REMARK deltaGelec: 0.0
3057REMARK deltaG: -8.041066
3058REMARK Cluster: 5
3059REMARK ClusterRank: 4
3060ATOM 6921 O LIG 1 2.788 -15.475 -6.259 1.00 0.00 LIG
3061ATOM 6922 O1 LIG 1 4.177 -15.285 -4.476 1.00 0.00 LIG
3062ATOM 6923 C LIG 1 -1.532 -9.074 -2.533 1.00 0.00 LIG
3063ATOM 6924 C1 LIG 1 -0.142 -8.518 -2.323 1.00 0.00 LIG
3064ATOM 6925 C2 LIG 1 -2.233 -8.366 -3.664 1.00 0.00 LIG
3065ATOM 6926 C3 LIG 1 0.758 -9.490 -1.599 1.00 0.00 LIG
3066ATOM 6927 C4 LIG 1 -2.511 -6.907 -3.392 1.00 0.00 LIG
3067ATOM 6928 C5 LIG 1 1.104 -10.757 -2.363 1.00 0.00 LIG
3068ATOM 6929 C6 LIG 1 -3.711 -6.714 -2.493 1.00 0.00 LIG
3069ATOM 6930 C7 LIG 1 1.436 -11.892 -1.417 1.00 0.00 LIG
3070ATOM 6931 C8 LIG 1 -4.000 -5.236 -2.304 1.00 0.00 LIG
3071ATOM 6932 C9 LIG 1 2.222 -13.006 -2.087 1.00 0.00 LIG
3072ATOM 6933 C10 LIG 1 -4.376 -4.575 -3.617 1.00 0.00 LIG
3073ATOM 6934 C11 LIG 1 1.397 -13.850 -3.052 1.00 0.00 LIG
3074ATOM 6935 C12 LIG 1 -5.180 -3.313 -3.376 1.00 0.00 LIG
3075ATOM 6936 C13 LIG 1 1.428 -13.393 -4.509 1.00 0.00 LIG
3076ATOM 6937 C14 LIG 1 -6.647 -3.598 -3.103 1.00 0.00 LIG
3077ATOM 6938 C15 LIG 1 2.816 -13.398 -5.139 1.00 0.00 LIG
3078ATOM 6939 C16 LIG 1 -7.363 -4.077 -4.347 1.00 0.00 LIG
3079ATOM 6940 C17 LIG 1 3.371 -14.789 -5.249 1.00 0.00 LIG
3080ATOM 6941 H LIG 1 -2.111 -9.010 -1.610 1.00 0.00 LIG
3081ATOM 6942 H1 LIG 1 -1.476 -10.124 -2.809 1.00 0.00 LIG
3082ATOM 6943 H2 LIG 1 -0.219 -7.610 -1.722 1.00 0.00 LIG
3083ATOM 6944 H3 LIG 1 0.308 -8.227 -3.272 1.00 0.00 LIG
3084ATOM 6945 H4 LIG 1 -3.172 -8.880 -3.861 1.00 0.00 LIG
3085ATOM 6946 H5 LIG 1 -1.617 -8.449 -4.564 1.00 0.00 LIG
3086ATOM 6947 H6 LIG 1 0.322 -9.734 -0.635 1.00 0.00 LIG
3087ATOM 6948 H7 LIG 1 1.689 -8.958 -1.405 1.00 0.00 LIG
3088ATOM 6949 H8 LIG 1 -2.687 -6.429 -4.358 1.00 0.00 LIG
3089ATOM 6950 H9 LIG 1 -1.650 -6.419 -2.937 1.00 0.00 LIG
3090ATOM 6951 H10 LIG 1 1.977 -10.558 -2.987 1.00 0.00 LIG
3091ATOM 6952 H11 LIG 1 0.293 -11.066 -3.023 1.00 0.00 LIG
3092ATOM 6953 H12 LIG 1 -3.523 -7.174 -1.520 1.00 0.00 LIG
3093ATOM 6954 H13 LIG 1 -4.583 -7.209 -2.928 1.00 0.00 LIG
3094ATOM 6955 H14 LIG 1 0.516 -12.290 -0.980 1.00 0.00 LIG
3095ATOM 6956 H15 LIG 1 2.038 -11.502 -0.596 1.00 0.00 LIG
3096ATOM 6957 H16 LIG 1 -3.125 -4.736 -1.880 1.00 0.00 LIG
3097ATOM 6958 H17 LIG 1 -4.810 -5.120 -1.583 1.00 0.00 LIG
3098ATOM 6959 H18 LIG 1 2.573 -13.670 -1.292 1.00 0.00 LIG
3099ATOM 6960 H19 LIG 1 3.114 -12.595 -2.563 1.00 0.00 LIG
3100ATOM 6961 H20 LIG 1 -4.925 -5.276 -4.249 1.00 0.00 LIG
3101ATOM 6962 H21 LIG 1 -3.460 -4.311 -4.152 1.00 0.00 LIG
3102ATOM 6963 H22 LIG 1 0.360 -13.881 -2.706 1.00 0.00 LIG
3103ATOM 6964 H23 LIG 1 1.769 -14.876 -3.010 1.00 0.00 LIG
3104ATOM 6965 H24 LIG 1 -5.109 -2.665 -4.251 1.00 0.00 LIG
3105ATOM 6966 H25 LIG 1 -4.748 -2.769 -2.533 1.00 0.00 LIG
3106ATOM 6967 H26 LIG 1 1.012 -12.389 -4.587 1.00 0.00 LIG
3107ATOM 6968 H27 LIG 1 0.766 -14.047 -5.085 1.00 0.00 LIG
3108ATOM 6969 H28 LIG 1 -7.124 -2.673 -2.774 1.00 0.00 LIG
3109ATOM 6970 H29 LIG 1 -6.761 -4.330 -2.300 1.00 0.00 LIG
3110ATOM 6971 H30 LIG 1 3.527 -12.792 -4.574 1.00 0.00 LIG
3111ATOM 6972 H31 LIG 1 2.776 -12.964 -6.143 1.00 0.00 LIG
3112ATOM 6973 H32 LIG 1 -7.004 -5.060 -4.659 1.00 0.00 LIG
3113ATOM 6974 H33 LIG 1 -7.212 -3.375 -5.171 1.00 0.00 LIG
3114ATOM 6975 H34 LIG 1 -8.436 -4.156 -4.155 1.00 0.00 LIG
3115ATOM 6976 H35 LIG 1 3.127 -16.394 -6.272 1.00 0.00 LIG
3116TER
3117REMARK Energy: -54.2187
3118REMARK SimpleFitness: -54.2187
3119REMARK FullFitness: -1955.7522
3120REMARK InterFull: -43.72
3121REMARK IntraFull: -27.6182
3122REMARK solvFull: -2224.35
3123REMARK surfFull: 339.936
3124REMARK extraFull: 0.0
3125REMARK deltaGcompsolvpol: -2224.35
3126REMARK deltaGcompsolvnonpol: 339.936
3127REMARK deltaGprotsolvpol: -2238.93
3128REMARK deltaGprotsolvnonpol: 342.183
3129REMARK deltaGligsolvpol: -5.24435
3130REMARK deltaGligsolvnonpol: 8.23628
3131REMARK deltaGvdw: -43.72
3132REMARK deltaGelec: 0.0
3133REMARK deltaG: -7.9043913
3134REMARK Cluster: 5
3135REMARK ClusterRank: 5
3136ATOM 6921 O LIG 1 3.132 -14.168 -7.212 1.00 0.00 LIG
3137ATOM 6922 O1 LIG 1 4.525 -13.216 -5.717 1.00 0.00 LIG
3138ATOM 6923 C LIG 1 -1.337 -9.009 -1.891 1.00 0.00 LIG
3139ATOM 6924 C1 LIG 1 0.141 -8.827 -1.581 1.00 0.00 LIG
3140ATOM 6925 C2 LIG 1 -1.708 -9.007 -3.355 1.00 0.00 LIG
3141ATOM 6926 C3 LIG 1 1.089 -9.913 -2.063 1.00 0.00 LIG
3142ATOM 6927 C4 LIG 1 -1.677 -7.613 -3.933 1.00 0.00 LIG
3143ATOM 6928 C5 LIG 1 0.603 -11.339 -1.951 1.00 0.00 LIG
3144ATOM 6929 C6 LIG 1 -3.005 -6.897 -3.732 1.00 0.00 LIG
3145ATOM 6930 C7 LIG 1 1.718 -12.269 -2.353 1.00 0.00 LIG
3146ATOM 6931 C8 LIG 1 -2.979 -5.828 -2.654 1.00 0.00 LIG
3147ATOM 6932 C9 LIG 1 1.208 -13.695 -2.336 1.00 0.00 LIG
3148ATOM 6933 C10 LIG 1 -4.349 -5.188 -2.551 1.00 0.00 LIG
3149ATOM 6934 C11 LIG 1 2.328 -14.716 -2.459 1.00 0.00 LIG
3150ATOM 6935 C12 LIG 1 -4.599 -4.194 -3.672 1.00 0.00 LIG
3151ATOM 6936 C13 LIG 1 3.300 -14.457 -3.591 1.00 0.00 LIG
3152ATOM 6937 C14 LIG 1 -6.052 -4.217 -4.107 1.00 0.00 LIG
3153ATOM 6938 C15 LIG 1 2.645 -14.529 -4.957 1.00 0.00 LIG
3154ATOM 6939 C16 LIG 1 -6.979 -3.763 -3.004 1.00 0.00 LIG
3155ATOM 6940 C17 LIG 1 3.598 -13.968 -5.967 1.00 0.00 LIG
3156ATOM 6941 H LIG 1 -1.886 -8.208 -1.396 1.00 0.00 LIG
3157ATOM 6942 H1 LIG 1 -1.689 -9.935 -1.444 1.00 0.00 LIG
3158ATOM 6943 H2 LIG 1 0.245 -8.771 -0.502 1.00 0.00 LIG
3159ATOM 6944 H3 LIG 1 0.487 -7.867 -1.970 1.00 0.00 LIG
3160ATOM 6945 H4 LIG 1 -2.714 -9.405 -3.469 1.00 0.00 LIG
3161ATOM 6946 H5 LIG 1 -1.048 -9.673 -3.909 1.00 0.00 LIG
3162ATOM 6947 H6 LIG 1 2.041 -9.816 -1.547 1.00 0.00 LIG
3163ATOM 6948 H7 LIG 1 1.334 -9.716 -3.087 1.00 0.00 LIG
3164ATOM 6949 H8 LIG 1 -1.506 -7.703 -5.009 1.00 0.00 LIG
3165ATOM 6950 H9 LIG 1 -0.849 -7.045 -3.512 1.00 0.00 LIG
3166ATOM 6951 H10 LIG 1 -0.264 -11.506 -2.594 1.00 0.00 LIG
3167ATOM 6952 H11 LIG 1 0.328 -11.569 -0.928 1.00 0.00 LIG
3168ATOM 6953 H12 LIG 1 -3.787 -7.619 -3.488 1.00 0.00 LIG
3169ATOM 6954 H13 LIG 1 -3.285 -6.437 -4.683 1.00 0.00 LIG
3170ATOM 6955 H14 LIG 1 2.555 -12.158 -1.659 1.00 0.00 LIG
3171ATOM 6956 H15 LIG 1 2.072 -11.999 -3.351 1.00 0.00 LIG
3172ATOM 6957 H16 LIG 1 -2.230 -5.065 -2.865 1.00 0.00 LIG
3173ATOM 6958 H17 LIG 1 -2.726 -6.285 -1.696 1.00 0.00 LIG
3174ATOM 6959 H18 LIG 1 0.478 -13.830 -3.139 1.00 0.00 LIG
3175ATOM 6960 H19 LIG 1 0.676 -13.874 -1.398 1.00 0.00 LIG
3176ATOM 6961 H20 LIG 1 -4.436 -4.670 -1.592 1.00 0.00 LIG
3177ATOM 6962 H21 LIG 1 -5.107 -5.975 -2.571 1.00 0.00 LIG
3178ATOM 6963 H22 LIG 1 1.898 -15.712 -2.576 1.00 0.00 LIG
3179ATOM 6964 H23 LIG 1 2.894 -14.719 -1.523 1.00 0.00 LIG
3180ATOM 6965 H24 LIG 1 -3.974 -4.417 -4.539 1.00 0.00 LIG
3181ATOM 6966 H25 LIG 1 -4.330 -3.189 -3.334 1.00 0.00 LIG
3182ATOM 6967 H26 LIG 1 4.094 -15.209 -3.551 1.00 0.00 LIG
3183ATOM 6968 H27 LIG 1 3.795 -13.495 -3.431 1.00 0.00 LIG
3184ATOM 6969 H28 LIG 1 -6.328 -5.227 -4.422 1.00 0.00 LIG
3185ATOM 6970 H29 LIG 1 -6.180 -3.557 -4.967 1.00 0.00 LIG
3186ATOM 6971 H30 LIG 1 1.729 -13.936 -4.997 1.00 0.00 LIG
3187ATOM 6972 H31 LIG 1 2.418 -15.571 -5.203 1.00 0.00 LIG
3188ATOM 6973 H32 LIG 1 -6.699 -2.764 -2.663 1.00 0.00 LIG
3189ATOM 6974 H33 LIG 1 -6.956 -4.441 -2.149 1.00 0.00 LIG
3190ATOM 6975 H34 LIG 1 -8.007 -3.722 -3.376 1.00 0.00 LIG
3191ATOM 6976 H35 LIG 1 3.602 -13.581 -7.848 1.00 0.00 LIG
3192TER
3193REMARK Energy: -68.519
3194REMARK SimpleFitness: -68.519
3195REMARK FullFitness: -1966.0344
3196REMARK InterFull: -42.7186
3197REMARK IntraFull: -38.105
3198REMARK solvFull: -2225.23
3199REMARK surfFull: 340.019
3200REMARK extraFull: 0.0
3201REMARK deltaGcompsolvpol: -2225.23
3202REMARK deltaGcompsolvnonpol: 340.019
3203REMARK deltaGprotsolvpol: -2238.93
3204REMARK deltaGprotsolvnonpol: 342.183
3205REMARK deltaGligsolvpol: -5.25739
3206REMARK deltaGligsolvnonpol: 7.83591
3207REMARK deltaGvdw: -42.7186
3208REMARK deltaGelec: 0.0
3209REMARK deltaG: -7.8169823
3210REMARK Cluster: 6
3211REMARK ClusterRank: 0
3212ATOM 6921 O LIG 1 -4.386 -4.791 -5.069 1.00 0.00 LIG
3213ATOM 6922 O1 LIG 1 -5.416 -3.672 -3.397 1.00 0.00 LIG
3214ATOM 6923 C LIG 1 2.414 -12.856 -2.407 1.00 0.00 LIG
3215ATOM 6924 C1 LIG 1 1.958 -11.588 -1.716 1.00 0.00 LIG
3216ATOM 6925 C2 LIG 1 3.060 -12.496 -3.732 1.00 0.00 LIG
3217ATOM 6926 C3 LIG 1 0.601 -11.165 -2.232 1.00 0.00 LIG
3218ATOM 6927 C4 LIG 1 3.643 -13.700 -4.438 1.00 0.00 LIG
3219ATOM 6928 C5 LIG 1 0.359 -9.699 -1.949 1.00 0.00 LIG
3220ATOM 6929 C6 LIG 1 2.553 -14.588 -4.993 1.00 0.00 LIG
3221ATOM 6930 C7 LIG 1 -1.073 -9.369 -2.297 1.00 0.00 LIG
3222ATOM 6931 C8 LIG 1 3.196 -15.666 -5.835 1.00 0.00 LIG
3223ATOM 6932 C9 LIG 1 -1.281 -7.883 -2.388 1.00 0.00 LIG
3224ATOM 6933 C10 LIG 1 2.163 -16.548 -6.502 1.00 0.00 LIG
3225ATOM 6934 C11 LIG 1 -2.763 -7.601 -2.486 1.00 0.00 LIG
3226ATOM 6935 C12 LIG 1 1.441 -17.410 -5.486 1.00 0.00 LIG
3227ATOM 6936 C13 LIG 1 -2.966 -6.214 -3.040 1.00 0.00 LIG
3228ATOM 6937 C14 LIG 1 0.616 -18.487 -6.162 1.00 0.00 LIG
3229ATOM 6938 C15 LIG 1 -4.429 -5.829 -2.959 1.00 0.00 LIG
3230ATOM 6939 C16 LIG 1 -0.507 -17.895 -6.983 1.00 0.00 LIG
3231ATOM 6940 C17 LIG 1 -4.717 -4.601 -3.771 1.00 0.00 LIG
3232ATOM 6941 H LIG 1 1.566 -13.532 -2.550 1.00 0.00 LIG
3233ATOM 6942 H1 LIG 1 3.144 -13.370 -1.778 1.00 0.00 LIG
3234ATOM 6943 H2 LIG 1 2.692 -10.792 -1.874 1.00 0.00 LIG
3235ATOM 6944 H3 LIG 1 1.884 -11.762 -0.640 1.00 0.00 LIG
3236ATOM 6945 H4 LIG 1 3.860 -11.774 -3.550 1.00 0.00 LIG
3237ATOM 6946 H5 LIG 1 2.331 -12.017 -4.387 1.00 0.00 LIG
3238ATOM 6947 H6 LIG 1 -0.170 -11.775 -1.756 1.00 0.00 LIG
3239ATOM 6948 H7 LIG 1 0.523 -11.337 -3.308 1.00 0.00 LIG
3240ATOM 6949 H8 LIG 1 4.277 -14.272 -3.756 1.00 0.00 LIG
3241ATOM 6950 H9 LIG 1 4.275 -13.355 -5.261 1.00 0.00 LIG
3242ATOM 6951 H10 LIG 1 1.044 -9.090 -2.543 1.00 0.00 LIG
3243ATOM 6952 H11 LIG 1 0.546 -9.475 -0.896 1.00 0.00 LIG
3244ATOM 6953 H12 LIG 1 1.867 -13.998 -5.608 1.00 0.00 LIG
3245ATOM 6954 H13 LIG 1 1.975 -15.028 -4.178 1.00 0.00 LIG
3246ATOM 6955 H14 LIG 1 -1.737 -9.782 -1.536 1.00 0.00 LIG
3247ATOM 6956 H15 LIG 1 -1.344 -9.830 -3.251 1.00 0.00 LIG
3248ATOM 6957 H16 LIG 1 3.864 -16.271 -5.217 1.00 0.00 LIG
3249ATOM 6958 H17 LIG 1 3.808 -15.192 -6.607 1.00 0.00 LIG
3250ATOM 6959 H18 LIG 1 -0.758 -7.496 -3.266 1.00 0.00 LIG
3251ATOM 6960 H19 LIG 1 -0.867 -7.386 -1.506 1.00 0.00 LIG
3252ATOM 6961 H20 LIG 1 2.664 -17.195 -7.227 1.00 0.00 LIG
3253ATOM 6962 H21 LIG 1 1.454 -15.925 -7.051 1.00 0.00 LIG
3254ATOM 6963 H22 LIG 1 -3.226 -7.692 -1.500 1.00 0.00 LIG
3255ATOM 6964 H23 LIG 1 -3.244 -8.329 -3.145 1.00 0.00 LIG
3256ATOM 6965 H24 LIG 1 0.791 -16.793 -4.860 1.00 0.00 LIG
3257ATOM 6966 H25 LIG 1 2.174 -17.885 -4.829 1.00 0.00 LIG
3258ATOM 6967 H26 LIG 1 -2.606 -6.201 -4.072 1.00 0.00 LIG
3259ATOM 6968 H27 LIG 1 -2.362 -5.492 -2.481 1.00 0.00 LIG
3260ATOM 6969 H28 LIG 1 0.191 -19.140 -5.396 1.00 0.00 LIG
3261ATOM 6970 H29 LIG 1 1.255 -19.101 -6.802 1.00 0.00 LIG
3262ATOM 6971 H30 LIG 1 -4.678 -5.604 -1.920 1.00 0.00 LIG
3263ATOM 6972 H31 LIG 1 -5.076 -6.640 -3.304 1.00 0.00 LIG
3264ATOM 6973 H32 LIG 1 -0.121 -17.354 -7.850 1.00 0.00 LIG
3265ATOM 6974 H33 LIG 1 -1.101 -17.204 -6.378 1.00 0.00 LIG
3266ATOM 6975 H34 LIG 1 -1.165 -18.688 -7.348 1.00 0.00 LIG
3267ATOM 6976 H35 LIG 1 -4.731 -4.042 -5.599 1.00 0.00 LIG
3268TER
3269REMARK Energy: -62.0314
3270REMARK SimpleFitness: -62.0314
3271REMARK FullFitness: -1961.2112
3272REMARK InterFull: -51.0784
3273REMARK IntraFull: -29.6937
3274REMARK solvFull: -2220.76
3275REMARK surfFull: 340.321
3276REMARK extraFull: 0.0
3277REMARK deltaGcompsolvpol: -2220.76
3278REMARK deltaGcompsolvnonpol: 340.321
3279REMARK deltaGprotsolvpol: -2238.93
3280REMARK deltaGprotsolvnonpol: 342.183
3281REMARK deltaGligsolvpol: -5.26232
3282REMARK deltaGligsolvnonpol: 8.05304
3283REMARK deltaGvdw: -51.0784
3284REMARK deltaGelec: 0.0
3285REMARK deltaG: -8.325926
3286REMARK Cluster: 6
3287REMARK ClusterRank: 1
3288ATOM 6921 O LIG 1 -3.242 -3.571 -2.437 1.00 0.00 LIG
3289ATOM 6922 O1 LIG 1 -3.554 -4.929 -4.226 1.00 0.00 LIG
3290ATOM 6923 C LIG 1 1.337 -13.163 -2.115 1.00 0.00 LIG
3291ATOM 6924 C1 LIG 1 1.617 -11.721 -1.722 1.00 0.00 LIG
3292ATOM 6925 C2 LIG 1 1.414 -13.391 -3.617 1.00 0.00 LIG
3293ATOM 6926 C3 LIG 1 0.494 -10.821 -2.191 1.00 0.00 LIG
3294ATOM 6927 C4 LIG 1 2.848 -13.606 -4.073 1.00 0.00 LIG
3295ATOM 6928 C5 LIG 1 0.629 -9.423 -1.628 1.00 0.00 LIG
3296ATOM 6929 C6 LIG 1 3.190 -15.083 -4.093 1.00 0.00 LIG
3297ATOM 6930 C7 LIG 1 -0.258 -8.398 -2.312 1.00 0.00 LIG
3298ATOM 6931 C8 LIG 1 2.604 -15.736 -5.329 1.00 0.00 LIG
3299ATOM 6932 C9 LIG 1 -1.676 -8.868 -2.565 1.00 0.00 LIG
3300ATOM 6933 C10 LIG 1 2.742 -17.240 -5.237 1.00 0.00 LIG
3301ATOM 6934 C11 LIG 1 -2.427 -7.829 -3.374 1.00 0.00 LIG
3302ATOM 6935 C12 LIG 1 2.209 -17.916 -6.486 1.00 0.00 LIG
3303ATOM 6936 C13 LIG 1 -3.591 -7.237 -2.600 1.00 0.00 LIG
3304ATOM 6937 C14 LIG 1 0.703 -17.795 -6.595 1.00 0.00 LIG
3305ATOM 6938 C15 LIG 1 -3.224 -5.884 -2.014 1.00 0.00 LIG
3306ATOM 6939 C16 LIG 1 0.224 -18.553 -7.810 1.00 0.00 LIG
3307ATOM 6940 C17 LIG 1 -3.388 -4.781 -3.024 1.00 0.00 LIG
3308ATOM 6941 H LIG 1 0.334 -13.426 -1.768 1.00 0.00 LIG
3309ATOM 6942 H1 LIG 1 2.042 -13.826 -1.606 1.00 0.00 LIG
3310ATOM 6943 H2 LIG 1 2.570 -11.382 -2.137 1.00 0.00 LIG
3311ATOM 6944 H3 LIG 1 1.690 -11.660 -0.633 1.00 0.00 LIG
3312ATOM 6945 H4 LIG 1 0.988 -12.549 -4.165 1.00 0.00 LIG
3313ATOM 6946 H5 LIG 1 0.806 -14.263 -3.865 1.00 0.00 LIG
3314ATOM 6947 H6 LIG 1 -0.452 -11.254 -1.867 1.00 0.00 LIG
3315ATOM 6948 H7 LIG 1 0.474 -10.776 -3.278 1.00 0.00 LIG
3316ATOM 6949 H8 LIG 1 3.537 -13.074 -3.412 1.00 0.00 LIG
3317ATOM 6950 H9 LIG 1 2.976 -13.201 -5.081 1.00 0.00 LIG
3318ATOM 6951 H10 LIG 1 1.667 -9.096 -1.711 1.00 0.00 LIG
3319ATOM 6952 H11 LIG 1 0.395 -9.446 -0.564 1.00 0.00 LIG
3320ATOM 6953 H12 LIG 1 2.812 -15.570 -3.190 1.00 0.00 LIG
3321ATOM 6954 H13 LIG 1 4.276 -15.211 -4.108 1.00 0.00 LIG
3322ATOM 6955 H14 LIG 1 0.196 -8.108 -3.262 1.00 0.00 LIG
3323ATOM 6956 H15 LIG 1 -0.290 -7.499 -1.694 1.00 0.00 LIG
3324ATOM 6957 H16 LIG 1 3.122 -15.369 -6.220 1.00 0.00 LIG
3325ATOM 6958 H17 LIG 1 1.553 -15.463 -5.435 1.00 0.00 LIG
3326ATOM 6959 H18 LIG 1 -2.177 -9.086 -1.619 1.00 0.00 LIG
3327ATOM 6960 H19 LIG 1 -1.673 -9.788 -3.153 1.00 0.00 LIG
3328ATOM 6961 H20 LIG 1 2.208 -17.608 -4.357 1.00 0.00 LIG
3329ATOM 6962 H21 LIG 1 3.797 -17.494 -5.111 1.00 0.00 LIG
3330ATOM 6963 H22 LIG 1 -2.820 -8.329 -4.259 1.00 0.00 LIG
3331ATOM 6964 H23 LIG 1 -1.753 -7.044 -3.727 1.00 0.00 LIG
3332ATOM 6965 H24 LIG 1 2.479 -18.975 -6.460 1.00 0.00 LIG
3333ATOM 6966 H25 LIG 1 2.677 -17.482 -7.373 1.00 0.00 LIG
3334ATOM 6967 H26 LIG 1 -3.883 -7.916 -1.794 1.00 0.00 LIG
3335ATOM 6968 H27 LIG 1 -4.456 -7.140 -3.263 1.00 0.00 LIG
3336ATOM 6969 H28 LIG 1 0.402 -16.749 -6.689 1.00 0.00 LIG
3337ATOM 6970 H29 LIG 1 0.230 -18.199 -5.696 1.00 0.00 LIG
3338ATOM 6971 H30 LIG 1 -2.190 -5.887 -1.660 1.00 0.00 LIG
3339ATOM 6972 H31 LIG 1 -3.896 -5.671 -1.178 1.00 0.00 LIG
3340ATOM 6973 H32 LIG 1 0.683 -18.148 -8.716 1.00 0.00 LIG
3341ATOM 6974 H33 LIG 1 -0.862 -18.473 -7.903 1.00 0.00 LIG
3342ATOM 6975 H34 LIG 1 0.491 -19.610 -7.732 1.00 0.00 LIG
3343ATOM 6976 H35 LIG 1 -3.326 -2.859 -3.106 1.00 0.00 LIG
3344TER
3345REMARK Energy: -63.1123
3346REMARK SimpleFitness: -63.1123
3347REMARK FullFitness: -1960.4456
3348REMARK InterFull: -36.1429
3349REMARK IntraFull: -38.7706
3350REMARK solvFull: -2225.77
3351REMARK surfFull: 340.238
3352REMARK extraFull: 0.0
3353REMARK deltaGcompsolvpol: -2225.77
3354REMARK deltaGcompsolvnonpol: 340.238
3355REMARK deltaGprotsolvpol: -2238.93
3356REMARK deltaGprotsolvnonpol: 342.183
3357REMARK deltaGligsolvpol: -5.24754
3358REMARK deltaGligsolvnonpol: 7.94466
3359REMARK deltaGvdw: -36.1429
3360REMARK deltaGelec: 0.0
3361REMARK deltaG: -7.218145
3362REMARK Cluster: 6
3363REMARK ClusterRank: 2
3364ATOM 6921 O LIG 1 -4.366 -5.495 -4.694 1.00 0.00 LIG
3365ATOM 6922 O1 LIG 1 -5.184 -4.471 -2.855 1.00 0.00 LIG
3366ATOM 6923 C LIG 1 2.765 -12.632 -3.288 1.00 0.00 LIG
3367ATOM 6924 C1 LIG 1 1.670 -12.891 -2.266 1.00 0.00 LIG
3368ATOM 6925 C2 LIG 1 3.221 -13.927 -3.931 1.00 0.00 LIG
3369ATOM 6926 C3 LIG 1 1.248 -11.639 -1.525 1.00 0.00 LIG
3370ATOM 6927 C4 LIG 1 2.138 -14.514 -4.812 1.00 0.00 LIG
3371ATOM 6928 C5 LIG 1 0.753 -10.574 -2.481 1.00 0.00 LIG
3372ATOM 6929 C6 LIG 1 2.619 -15.802 -5.435 1.00 0.00 LIG
3373ATOM 6930 C7 LIG 1 -0.262 -9.655 -1.844 1.00 0.00 LIG
3374ATOM 6931 C8 LIG 1 1.461 -16.448 -6.166 1.00 0.00 LIG
3375ATOM 6932 C9 LIG 1 -0.850 -8.668 -2.823 1.00 0.00 LIG
3376ATOM 6933 C10 LIG 1 1.859 -17.752 -6.835 1.00 0.00 LIG
3377ATOM 6934 C11 LIG 1 -2.102 -8.078 -2.221 1.00 0.00 LIG
3378ATOM 6935 C12 LIG 1 2.306 -18.836 -5.866 1.00 0.00 LIG
3379ATOM 6936 C13 LIG 1 -2.707 -7.076 -3.167 1.00 0.00 LIG
3380ATOM 6937 C14 LIG 1 1.206 -19.224 -4.900 1.00 0.00 LIG
3381ATOM 6938 C15 LIG 1 -4.023 -6.571 -2.611 1.00 0.00 LIG
3382ATOM 6939 C16 LIG 1 1.658 -20.391 -4.055 1.00 0.00 LIG
3383ATOM 6940 C17 LIG 1 -4.511 -5.358 -3.355 1.00 0.00 LIG
3384ATOM 6941 H LIG 1 3.614 -12.151 -2.793 1.00 0.00 LIG
3385ATOM 6942 H1 LIG 1 2.415 -11.955 -4.070 1.00 0.00 LIG
3386ATOM 6943 H2 LIG 1 2.018 -13.635 -1.544 1.00 0.00 LIG
3387ATOM 6944 H3 LIG 1 0.788 -13.305 -2.758 1.00 0.00 LIG
3388ATOM 6945 H4 LIG 1 3.496 -14.650 -3.158 1.00 0.00 LIG
3389ATOM 6946 H5 LIG 1 4.113 -13.737 -4.535 1.00 0.00 LIG
3390ATOM 6947 H6 LIG 1 2.084 -11.252 -0.940 1.00 0.00 LIG
3391ATOM 6948 H7 LIG 1 0.457 -11.914 -0.828 1.00 0.00 LIG
3392ATOM 6949 H8 LIG 1 1.860 -13.802 -5.594 1.00 0.00 LIG
3393ATOM 6950 H9 LIG 1 1.240 -14.727 -4.229 1.00 0.00 LIG
3394ATOM 6951 H10 LIG 1 0.288 -11.054 -3.346 1.00 0.00 LIG
3395ATOM 6952 H11 LIG 1 1.603 -9.985 -2.831 1.00 0.00 LIG
3396ATOM 6953 H12 LIG 1 2.998 -16.461 -4.650 1.00 0.00 LIG
3397ATOM 6954 H13 LIG 1 3.442 -15.604 -6.127 1.00 0.00 LIG
3398ATOM 6955 H14 LIG 1 0.164 -9.137 -0.980 1.00 0.00 LIG
3399ATOM 6956 H15 LIG 1 -1.088 -10.264 -1.492 1.00 0.00 LIG
3400ATOM 6957 H16 LIG 1 1.103 -15.756 -6.931 1.00 0.00 LIG
3401ATOM 6958 H17 LIG 1 0.627 -16.605 -5.477 1.00 0.00 LIG
3402ATOM 6959 H18 LIG 1 -1.116 -9.177 -3.753 1.00 0.00 LIG
3403ATOM 6960 H19 LIG 1 -0.124 -7.886 -3.064 1.00 0.00 LIG
3404ATOM 6961 H20 LIG 1 2.667 -17.555 -7.543 1.00 0.00 LIG
3405ATOM 6962 H21 LIG 1 1.008 -18.123 -7.413 1.00 0.00 LIG
3406ATOM 6963 H22 LIG 1 -1.858 -7.587 -1.278 1.00 0.00 LIG
3407ATOM 6964 H23 LIG 1 -2.822 -8.874 -2.009 1.00 0.00 LIG
3408ATOM 6965 H24 LIG 1 3.192 -18.517 -5.310 1.00 0.00 LIG
3409ATOM 6966 H25 LIG 1 2.600 -19.717 -6.442 1.00 0.00 LIG
3410ATOM 6967 H26 LIG 1 -2.844 -7.522 -4.156 1.00 0.00 LIG
3411ATOM 6968 H27 LIG 1 -2.017 -6.243 -3.279 1.00 0.00 LIG
3412ATOM 6969 H28 LIG 1 0.304 -19.498 -5.454 1.00 0.00 LIG
3413ATOM 6970 H29 LIG 1 0.954 -18.388 -4.243 1.00 0.00 LIG
3414ATOM 6971 H30 LIG 1 -3.879 -6.280 -1.567 1.00 0.00 LIG
3415ATOM 6972 H31 LIG 1 -4.791 -7.348 -2.654 1.00 0.00 LIG
3416ATOM 6973 H32 LIG 1 2.551 -20.127 -3.484 1.00 0.00 LIG
3417ATOM 6974 H33 LIG 1 1.896 -21.251 -4.687 1.00 0.00 LIG
3418ATOM 6975 H34 LIG 1 0.870 -20.680 -3.355 1.00 0.00 LIG
3419ATOM 6976 H35 LIG 1 -4.832 -4.757 -5.140 1.00 0.00 LIG
3420TER
3421REMARK Energy: -59.3721
3422REMARK SimpleFitness: -59.3721
3423REMARK FullFitness: -1955.7102
3424REMARK InterFull: -37.8145
3425REMARK IntraFull: -33.8837
3426REMARK solvFull: -2224.51
3427REMARK surfFull: 340.498
3428REMARK extraFull: 0.0
3429REMARK deltaGcompsolvpol: -2224.51
3430REMARK deltaGcompsolvnonpol: 340.498
3431REMARK deltaGprotsolvpol: -2238.93
3432REMARK deltaGprotsolvnonpol: 342.183
3433REMARK deltaGligsolvpol: -5.22694
3434REMARK deltaGligsolvnonpol: 7.9412
3435REMARK deltaGvdw: -37.8145
3436REMARK deltaGelec: 0.0
3437REMARK deltaG: -7.275505
3438REMARK Cluster: 6
3439REMARK ClusterRank: 3
3440ATOM 6921 O LIG 1 -3.672 -4.112 -3.661 1.00 0.00 LIG
3441ATOM 6922 O1 LIG 1 -2.860 -4.848 -1.682 1.00 0.00 LIG
3442ATOM 6923 C LIG 1 0.880 -12.712 -3.472 1.00 0.00 LIG
3443ATOM 6924 C1 LIG 1 1.725 -11.955 -2.467 1.00 0.00 LIG
3444ATOM 6925 C2 LIG 1 1.746 -13.382 -4.514 1.00 0.00 LIG
3445ATOM 6926 C3 LIG 1 0.855 -11.072 -1.605 1.00 0.00 LIG
3446ATOM 6927 C4 LIG 1 2.558 -14.522 -3.926 1.00 0.00 LIG
3447ATOM 6928 C5 LIG 1 0.417 -9.837 -2.362 1.00 0.00 LIG
3448ATOM 6929 C6 LIG 1 3.483 -15.122 -4.968 1.00 0.00 LIG
3449ATOM 6930 C7 LIG 1 -0.103 -8.738 -1.469 1.00 0.00 LIG
3450ATOM 6931 C8 LIG 1 2.757 -15.734 -6.152 1.00 0.00 LIG
3451ATOM 6932 C9 LIG 1 -1.071 -7.818 -2.184 1.00 0.00 LIG
3452ATOM 6933 C10 LIG 1 1.929 -16.932 -5.745 1.00 0.00 LIG
3453ATOM 6934 C11 LIG 1 -2.391 -8.509 -2.459 1.00 0.00 LIG
3454ATOM 6935 C12 LIG 1 1.352 -17.576 -6.982 1.00 0.00 LIG
3455ATOM 6936 C13 LIG 1 -3.566 -7.555 -2.353 1.00 0.00 LIG
3456ATOM 6937 C14 LIG 1 0.486 -18.747 -6.589 1.00 0.00 LIG
3457ATOM 6938 C15 LIG 1 -3.513 -6.446 -3.398 1.00 0.00 LIG
3458ATOM 6939 C16 LIG 1 -0.122 -19.364 -7.825 1.00 0.00 LIG
3459ATOM 6940 C17 LIG 1 -3.341 -5.083 -2.779 1.00 0.00 LIG
3460ATOM 6941 H LIG 1 0.199 -12.029 -3.985 1.00 0.00 LIG
3461ATOM 6942 H1 LIG 1 0.266 -13.455 -2.956 1.00 0.00 LIG
3462ATOM 6943 H2 LIG 1 2.478 -11.351 -2.981 1.00 0.00 LIG
3463ATOM 6944 H3 LIG 1 2.252 -12.664 -1.824 1.00 0.00 LIG
3464ATOM 6945 H4 LIG 1 2.416 -12.646 -4.966 1.00 0.00 LIG
3465ATOM 6946 H5 LIG 1 1.090 -13.756 -5.303 1.00 0.00 LIG
3466ATOM 6947 H6 LIG 1 1.408 -10.780 -0.715 1.00 0.00 LIG
3467ATOM 6948 H7 LIG 1 -0.019 -11.641 -1.286 1.00 0.00 LIG
3468ATOM 6949 H8 LIG 1 1.888 -15.280 -3.513 1.00 0.00 LIG
3469ATOM 6950 H9 LIG 1 3.174 -14.161 -3.100 1.00 0.00 LIG
3470ATOM 6951 H10 LIG 1 -0.332 -10.119 -3.105 1.00 0.00 LIG
3471ATOM 6952 H11 LIG 1 1.281 -9.435 -2.889 1.00 0.00 LIG
3472ATOM 6953 H12 LIG 1 4.105 -15.887 -4.496 1.00 0.00 LIG
3473ATOM 6954 H13 LIG 1 4.155 -14.341 -5.334 1.00 0.00 LIG
3474ATOM 6955 H14 LIG 1 0.741 -8.159 -1.086 1.00 0.00 LIG
3475ATOM 6956 H15 LIG 1 -0.612 -9.162 -0.615 1.00 0.00 LIG
3476ATOM 6957 H16 LIG 1 3.497 -16.052 -6.884 1.00 0.00 LIG
3477ATOM 6958 H17 LIG 1 2.127 -14.999 -6.659 1.00 0.00 LIG
3478ATOM 6959 H18 LIG 1 -0.632 -7.455 -3.117 1.00 0.00 LIG
3479ATOM 6960 H19 LIG 1 -1.248 -6.954 -1.541 1.00 0.00 LIG
3480ATOM 6961 H20 LIG 1 1.115 -16.631 -5.080 1.00 0.00 LIG
3481ATOM 6962 H21 LIG 1 2.550 -17.652 -5.205 1.00 0.00 LIG
3482ATOM 6963 H22 LIG 1 -2.541 -9.315 -1.736 1.00 0.00 LIG
3483ATOM 6964 H23 LIG 1 -2.369 -8.966 -3.452 1.00 0.00 LIG
3484ATOM 6965 H24 LIG 1 2.158 -17.908 -7.643 1.00 0.00 LIG
3485ATOM 6966 H25 LIG 1 0.756 -16.845 -7.534 1.00 0.00 LIG
3486ATOM 6967 H26 LIG 1 -3.626 -7.168 -1.332 1.00 0.00 LIG
3487ATOM 6968 H27 LIG 1 -4.476 -8.137 -2.519 1.00 0.00 LIG
3488ATOM 6969 H28 LIG 1 -0.306 -18.411 -5.915 1.00 0.00 LIG
3489ATOM 6970 H29 LIG 1 1.083 -19.491 -6.055 1.00 0.00 LIG
3490ATOM 6971 H30 LIG 1 -4.467 -6.443 -3.934 1.00 0.00 LIG
3491ATOM 6972 H31 LIG 1 -2.710 -6.613 -4.122 1.00 0.00 LIG
3492ATOM 6973 H32 LIG 1 0.661 -19.717 -8.501 1.00 0.00 LIG
3493ATOM 6974 H33 LIG 1 -0.729 -18.628 -8.359 1.00 0.00 LIG
3494ATOM 6975 H34 LIG 1 -0.759 -20.211 -7.555 1.00 0.00 LIG
3495ATOM 6976 H35 LIG 1 -3.518 -3.234 -3.253 1.00 0.00 LIG
3496TER
3497REMARK Energy: -54.727
3498REMARK SimpleFitness: -54.727
3499REMARK FullFitness: -1952.6265
3500REMARK InterFull: -40.8866
3501REMARK IntraFull: -28.0668
3502REMARK solvFull: -2223.81
3503REMARK surfFull: 340.137
3504REMARK extraFull: 0.0
3505REMARK deltaGcompsolvpol: -2223.81
3506REMARK deltaGcompsolvnonpol: 340.137
3507REMARK deltaGprotsolvpol: -2238.93
3508REMARK deltaGprotsolvnonpol: 342.183
3509REMARK deltaGligsolvpol: -5.22863
3510REMARK deltaGligsolvnonpol: 8.27768
3511REMARK deltaGvdw: -40.8866
3512REMARK deltaGelec: 0.0
3513REMARK deltaG: -7.589166
3514REMARK Cluster: 6
3515REMARK ClusterRank: 4
3516ATOM 6921 O LIG 1 -4.959 -3.848 -2.429 1.00 0.00 LIG
3517ATOM 6922 O1 LIG 1 -2.935 -3.855 -1.417 1.00 0.00 LIG
3518ATOM 6923 C LIG 1 1.045 -12.941 -1.551 1.00 0.00 LIG
3519ATOM 6924 C1 LIG 1 1.476 -11.499 -1.736 1.00 0.00 LIG
3520ATOM 6925 C2 LIG 1 0.516 -13.588 -2.815 1.00 0.00 LIG
3521ATOM 6926 C3 LIG 1 0.308 -10.650 -2.183 1.00 0.00 LIG
3522ATOM 6927 C4 LIG 1 1.632 -13.880 -3.789 1.00 0.00 LIG
3523ATOM 6928 C5 LIG 1 0.453 -9.225 -1.703 1.00 0.00 LIG
3524ATOM 6929 C6 LIG 1 1.092 -14.769 -4.882 1.00 0.00 LIG
3525ATOM 6930 C7 LIG 1 -0.476 -8.260 -2.413 1.00 0.00 LIG
3526ATOM 6931 C8 LIG 1 2.226 -15.270 -5.746 1.00 0.00 LIG
3527ATOM 6932 C9 LIG 1 -1.947 -8.623 -2.380 1.00 0.00 LIG
3528ATOM 6933 C10 LIG 1 1.698 -16.275 -6.750 1.00 0.00 LIG
3529ATOM 6934 C11 LIG 1 -2.737 -7.801 -3.377 1.00 0.00 LIG
3530ATOM 6935 C12 LIG 1 2.194 -17.691 -6.522 1.00 0.00 LIG
3531ATOM 6936 C13 LIG 1 -2.765 -6.314 -3.081 1.00 0.00 LIG
3532ATOM 6937 C14 LIG 1 1.418 -18.437 -5.455 1.00 0.00 LIG
3533ATOM 6938 C15 LIG 1 -3.896 -5.949 -2.150 1.00 0.00 LIG
3534ATOM 6939 C16 LIG 1 2.121 -18.369 -4.121 1.00 0.00 LIG
3535ATOM 6940 C17 LIG 1 -3.875 -4.463 -1.897 1.00 0.00 LIG
3536ATOM 6941 H LIG 1 0.258 -12.970 -0.795 1.00 0.00 LIG
3537ATOM 6942 H1 LIG 1 1.885 -13.525 -1.165 1.00 0.00 LIG
3538ATOM 6943 H2 LIG 1 2.298 -11.419 -2.452 1.00 0.00 LIG
3539ATOM 6944 H3 LIG 1 1.845 -11.134 -0.778 1.00 0.00 LIG
3540ATOM 6945 H4 LIG 1 -0.258 -12.985 -3.294 1.00 0.00 LIG
3541ATOM 6946 H5 LIG 1 0.042 -14.531 -2.541 1.00 0.00 LIG
3542ATOM 6947 H6 LIG 1 -0.603 -11.060 -1.760 1.00 0.00 LIG
3543ATOM 6948 H7 LIG 1 0.212 -10.690 -3.269 1.00 0.00 LIG
3544ATOM 6949 H8 LIG 1 2.450 -14.388 -3.271 1.00 0.00 LIG
3545ATOM 6950 H9 LIG 1 2.029 -12.954 -4.214 1.00 0.00 LIG
3546ATOM 6951 H10 LIG 1 1.484 -8.896 -1.847 1.00 0.00 LIG
3547ATOM 6952 H11 LIG 1 0.261 -9.190 -0.630 1.00 0.00 LIG
3548ATOM 6953 H12 LIG 1 0.370 -14.218 -5.491 1.00 0.00 LIG
3549ATOM 6954 H13 LIG 1 0.565 -15.618 -4.440 1.00 0.00 LIG
3550ATOM 6955 H14 LIG 1 -0.154 -8.133 -3.448 1.00 0.00 LIG
3551ATOM 6956 H15 LIG 1 -0.362 -7.300 -1.918 1.00 0.00 LIG
3552ATOM 6957 H16 LIG 1 3.014 -15.708 -5.131 1.00 0.00 LIG
3553ATOM 6958 H17 LIG 1 2.658 -14.417 -6.277 1.00 0.00 LIG
3554ATOM 6959 H18 LIG 1 -2.348 -8.463 -1.383 1.00 0.00 LIG
3555ATOM 6960 H19 LIG 1 -2.093 -9.673 -2.632 1.00 0.00 LIG
3556ATOM 6961 H20 LIG 1 2.055 -15.968 -7.734 1.00 0.00 LIG
3557ATOM 6962 H21 LIG 1 0.606 -16.256 -6.779 1.00 0.00 LIG
3558ATOM 6963 H22 LIG 1 -3.761 -8.177 -3.400 1.00 0.00 LIG
3559ATOM 6964 H23 LIG 1 -2.303 -7.957 -4.369 1.00 0.00 LIG
3560ATOM 6965 H24 LIG 1 3.260 -17.692 -6.288 1.00 0.00 LIG
3561ATOM 6966 H25 LIG 1 2.065 -18.230 -7.464 1.00 0.00 LIG
3562ATOM 6967 H26 LIG 1 -2.903 -5.776 -4.024 1.00 0.00 LIG
3563ATOM 6968 H27 LIG 1 -1.819 -5.972 -2.660 1.00 0.00 LIG
3564ATOM 6969 H28 LIG 1 1.355 -19.489 -5.744 1.00 0.00 LIG
3565ATOM 6970 H29 LIG 1 0.396 -18.054 -5.377 1.00 0.00 LIG
3566ATOM 6971 H30 LIG 1 -3.798 -6.461 -1.190 1.00 0.00 LIG
3567ATOM 6972 H31 LIG 1 -4.853 -6.249 -2.589 1.00 0.00 LIG
3568ATOM 6973 H32 LIG 1 2.166 -17.343 -3.749 1.00 0.00 LIG
3569ATOM 6974 H33 LIG 1 3.143 -18.744 -4.210 1.00 0.00 LIG
3570ATOM 6975 H34 LIG 1 1.590 -18.976 -3.384 1.00 0.00 LIG
3571ATOM 6976 H35 LIG 1 -4.879 -2.878 -2.310 1.00 0.00 LIG
3572TER
3573REMARK Energy: -46.6954
3574REMARK SimpleFitness: -46.6954
3575REMARK FullFitness: -1945.6609
3576REMARK InterFull: -35.7862
3577REMARK IntraFull: -23.9786
3578REMARK solvFull: -2226.47
3579REMARK surfFull: 340.574
3580REMARK extraFull: 0.0
3581REMARK deltaGcompsolvpol: -2226.47
3582REMARK deltaGcompsolvnonpol: 340.574
3583REMARK deltaGprotsolvpol: -2238.93
3584REMARK deltaGprotsolvnonpol: 342.183
3585REMARK deltaGligsolvpol: -5.23467
3586REMARK deltaGligsolvnonpol: 8.32619
3587REMARK deltaGvdw: -35.7862
3588REMARK deltaGelec: 0.0
3589REMARK deltaG: -7.232333
3590REMARK Cluster: 6
3591REMARK ClusterRank: 5
3592ATOM 6921 O LIG 1 -3.838 -4.545 -3.845 1.00 0.00 LIG
3593ATOM 6922 O1 LIG 1 -2.864 -3.607 -2.039 1.00 0.00 LIG
3594ATOM 6923 C LIG 1 -0.159 -12.718 -3.555 1.00 0.00 LIG
3595ATOM 6924 C1 LIG 1 1.070 -12.089 -2.931 1.00 0.00 LIG
3596ATOM 6925 C2 LIG 1 0.092 -13.288 -4.930 1.00 0.00 LIG
3597ATOM 6926 C3 LIG 1 0.661 -11.304 -1.699 1.00 0.00 LIG
3598ATOM 6927 C4 LIG 1 0.901 -14.563 -4.910 1.00 0.00 LIG
3599ATOM 6928 C5 LIG 1 0.707 -9.788 -1.873 1.00 0.00 LIG
3600ATOM 6929 C6 LIG 1 2.318 -14.321 -5.387 1.00 0.00 LIG
3601ATOM 6930 C7 LIG 1 -0.430 -9.197 -2.692 1.00 0.00 LIG
3602ATOM 6931 C8 LIG 1 2.969 -15.593 -5.896 1.00 0.00 LIG
3603ATOM 6932 C9 LIG 1 -1.638 -8.842 -1.875 1.00 0.00 LIG
3604ATOM 6933 C10 LIG 1 3.338 -16.565 -4.785 1.00 0.00 LIG
3605ATOM 6934 C11 LIG 1 -2.805 -8.440 -2.758 1.00 0.00 LIG
3606ATOM 6935 C12 LIG 1 2.263 -17.577 -4.395 1.00 0.00 LIG
3607ATOM 6936 C13 LIG 1 -2.712 -7.036 -3.316 1.00 0.00 LIG
3608ATOM 6937 C14 LIG 1 1.829 -18.512 -5.512 1.00 0.00 LIG
3609ATOM 6938 C15 LIG 1 -2.917 -6.007 -2.213 1.00 0.00 LIG
3610ATOM 6939 C16 LIG 1 2.943 -19.454 -5.915 1.00 0.00 LIG
3611ATOM 6940 C17 LIG 1 -3.103 -4.600 -2.710 1.00 0.00 LIG
3612ATOM 6941 H LIG 1 -0.932 -11.955 -3.657 1.00 0.00 LIG
3613ATOM 6942 H1 LIG 1 -0.555 -13.492 -2.892 1.00 0.00 LIG
3614ATOM 6943 H2 LIG 1 1.593 -11.452 -3.642 1.00 0.00 LIG
3615ATOM 6944 H3 LIG 1 1.760 -12.885 -2.638 1.00 0.00 LIG
3616ATOM 6945 H4 LIG 1 0.566 -12.537 -5.562 1.00 0.00 LIG
3617ATOM 6946 H5 LIG 1 -0.882 -13.517 -5.369 1.00 0.00 LIG
3618ATOM 6947 H6 LIG 1 1.352 -11.563 -0.892 1.00 0.00 LIG
3619ATOM 6948 H7 LIG 1 -0.333 -11.626 -1.392 1.00 0.00 LIG
3620ATOM 6949 H8 LIG 1 0.430 -15.280 -5.589 1.00 0.00 LIG
3621ATOM 6950 H9 LIG 1 0.896 -15.001 -3.909 1.00 0.00 LIG
3622ATOM 6951 H10 LIG 1 1.655 -9.535 -2.352 1.00 0.00 LIG
3623ATOM 6952 H11 LIG 1 0.704 -9.313 -0.889 1.00 0.00 LIG
3624ATOM 6953 H12 LIG 1 2.915 -13.881 -4.584 1.00 0.00 LIG
3625ATOM 6954 H13 LIG 1 2.302 -13.600 -6.209 1.00 0.00 LIG
3626ATOM 6955 H14 LIG 1 -0.732 -9.884 -3.483 1.00 0.00 LIG
3627ATOM 6956 H15 LIG 1 -0.070 -8.283 -3.170 1.00 0.00 LIG
3628ATOM 6957 H16 LIG 1 3.897 -15.298 -6.395 1.00 0.00 LIG
3629ATOM 6958 H17 LIG 1 2.342 -16.063 -6.657 1.00 0.00 LIG
3630ATOM 6959 H18 LIG 1 -1.380 -8.052 -1.167 1.00 0.00 LIG
3631ATOM 6960 H19 LIG 1 -1.934 -9.721 -1.304 1.00 0.00 LIG
3632ATOM 6961 H20 LIG 1 3.626 -15.994 -3.899 1.00 0.00 LIG
3633ATOM 6962 H21 LIG 1 4.230 -17.114 -5.096 1.00 0.00 LIG
3634ATOM 6963 H22 LIG 1 -3.731 -8.528 -2.183 1.00 0.00 LIG
3635ATOM 6964 H23 LIG 1 -2.870 -9.139 -3.593 1.00 0.00 LIG
3636ATOM 6965 H24 LIG 1 1.383 -17.058 -4.016 1.00 0.00 LIG
3637ATOM 6966 H25 LIG 1 2.643 -18.179 -3.564 1.00 0.00 LIG
3638ATOM 6967 H26 LIG 1 -3.482 -6.932 -4.084 1.00 0.00 LIG
3639ATOM 6968 H27 LIG 1 -1.751 -6.887 -3.812 1.00 0.00 LIG
3640ATOM 6969 H28 LIG 1 1.475 -17.953 -6.381 1.00 0.00 LIG
3641ATOM 6970 H29 LIG 1 0.984 -19.107 -5.152 1.00 0.00 LIG
3642ATOM 6971 H30 LIG 1 -2.032 -5.998 -1.575 1.00 0.00 LIG
3643ATOM 6972 H31 LIG 1 -3.787 -6.267 -1.605 1.00 0.00 LIG
3644ATOM 6973 H32 LIG 1 3.328 -19.991 -5.043 1.00 0.00 LIG
3645ATOM 6974 H33 LIG 1 3.770 -18.913 -6.377 1.00 0.00 LIG
3646ATOM 6975 H34 LIG 1 2.574 -20.186 -6.638 1.00 0.00 LIG
3647ATOM 6976 H35 LIG 1 -4.079 -3.613 -4.028 1.00 0.00 LIG
3648TER
3649REMARK Energy: -36.427
3650REMARK SimpleFitness: -36.427
3651REMARK FullFitness: -1934.1763
3652REMARK InterFull: -28.614
3653REMARK IntraFull: -22.1122
3654REMARK solvFull: -2223.88
3655REMARK surfFull: 340.43
3656REMARK extraFull: 0.0
3657REMARK deltaGcompsolvpol: -2223.88
3658REMARK deltaGcompsolvnonpol: 340.43
3659REMARK deltaGprotsolvpol: -2238.93
3660REMARK deltaGprotsolvnonpol: 342.183
3661REMARK deltaGligsolvpol: -5.22001
3662REMARK deltaGligsolvnonpol: 8.44896
3663REMARK deltaGvdw: -28.614
3664REMARK deltaGelec: 0.0
3665REMARK deltaG: -6.4214644
3666REMARK Cluster: 6
3667REMARK ClusterRank: 6
3668ATOM 6921 O LIG 1 -4.064 -5.216 -1.530 1.00 0.00 LIG
3669ATOM 6922 O1 LIG 1 -3.736 -7.436 -1.182 1.00 0.00 LIG
3670ATOM 6923 C LIG 1 2.580 -12.647 -2.106 1.00 0.00 LIG
3671ATOM 6924 C1 LIG 1 1.631 -12.020 -3.101 1.00 0.00 LIG
3672ATOM 6925 C2 LIG 1 2.377 -14.135 -1.869 1.00 0.00 LIG
3673ATOM 6926 C3 LIG 1 0.168 -12.253 -2.791 1.00 0.00 LIG
3674ATOM 6927 C4 LIG 1 2.262 -15.011 -3.109 1.00 0.00 LIG
3675ATOM 6928 C5 LIG 1 -0.656 -11.763 -3.969 1.00 0.00 LIG
3676ATOM 6929 C6 LIG 1 3.406 -14.864 -4.095 1.00 0.00 LIG
3677ATOM 6930 C7 LIG 1 -1.267 -10.363 -3.871 1.00 0.00 LIG
3678ATOM 6931 C8 LIG 1 3.343 -15.965 -5.133 1.00 0.00 LIG
3679ATOM 6932 C9 LIG 1 -0.806 -9.455 -2.734 1.00 0.00 LIG
3680ATOM 6933 C10 LIG 1 2.144 -15.818 -6.056 1.00 0.00 LIG
3681ATOM 6934 C11 LIG 1 -1.162 -7.997 -2.978 1.00 0.00 LIG
3682ATOM 6935 C12 LIG 1 1.987 -17.043 -6.937 1.00 0.00 LIG
3683ATOM 6936 C13 LIG 1 -2.539 -7.820 -3.597 1.00 0.00 LIG
3684ATOM 6937 C14 LIG 1 0.828 -17.921 -6.499 1.00 0.00 LIG
3685ATOM 6938 C15 LIG 1 -3.129 -6.457 -3.290 1.00 0.00 LIG
3686ATOM 6939 C16 LIG 1 1.113 -18.636 -5.197 1.00 0.00 LIG
3687ATOM 6940 C17 LIG 1 -3.618 -6.443 -1.881 1.00 0.00 LIG
3688ATOM 6941 H LIG 1 2.486 -12.129 -1.148 1.00 0.00 LIG
3689ATOM 6942 H1 LIG 1 3.596 -12.467 -2.462 1.00 0.00 LIG
3690ATOM 6943 H2 LIG 1 1.852 -12.393 -4.103 1.00 0.00 LIG
3691ATOM 6944 H3 LIG 1 1.827 -10.946 -3.121 1.00 0.00 LIG
3692ATOM 6945 H4 LIG 1 1.471 -14.272 -1.275 1.00 0.00 LIG
3693ATOM 6946 H5 LIG 1 3.199 -14.500 -1.252 1.00 0.00 LIG
3694ATOM 6947 H6 LIG 1 -0.117 -11.799 -1.840 1.00 0.00 LIG
3695ATOM 6948 H7 LIG 1 -0.024 -13.322 -2.689 1.00 0.00 LIG
3696ATOM 6949 H8 LIG 1 1.314 -14.804 -3.607 1.00 0.00 LIG
3697ATOM 6950 H9 LIG 1 2.216 -16.053 -2.783 1.00 0.00 LIG
3698ATOM 6951 H10 LIG 1 -1.478 -12.466 -4.130 1.00 0.00 LIG
3699ATOM 6952 H11 LIG 1 -0.053 -11.829 -4.875 1.00 0.00 LIG
3700ATOM 6953 H12 LIG 1 4.357 -14.936 -3.566 1.00 0.00 LIG
3701ATOM 6954 H13 LIG 1 3.377 -13.889 -4.587 1.00 0.00 LIG
3702ATOM 6955 H14 LIG 1 -2.327 -10.475 -3.779 1.00 0.00 LIG
3703ATOM 6956 H15 LIG 1 -1.174 -9.870 -4.839 1.00 0.00 LIG
3704ATOM 6957 H16 LIG 1 3.316 -16.934 -4.629 1.00 0.00 LIG
3705ATOM 6958 H17 LIG 1 4.255 -15.942 -5.733 1.00 0.00 LIG
3706ATOM 6959 H18 LIG 1 0.275 -9.514 -2.593 1.00 0.00 LIG
3707ATOM 6960 H19 LIG 1 -1.275 -9.784 -1.803 1.00 0.00 LIG
3708ATOM 6961 H20 LIG 1 2.308 -14.939 -6.686 1.00 0.00 LIG
3709ATOM 6962 H21 LIG 1 1.218 -15.647 -5.504 1.00 0.00 LIG
3710ATOM 6963 H22 LIG 1 -0.422 -7.555 -3.651 1.00 0.00 LIG
3711ATOM 6964 H23 LIG 1 -1.087 -7.457 -2.032 1.00 0.00 LIG
3712ATOM 6965 H24 LIG 1 2.912 -17.624 -6.961 1.00 0.00 LIG
3713ATOM 6966 H25 LIG 1 1.783 -16.709 -7.956 1.00 0.00 LIG
3714ATOM 6967 H26 LIG 1 -3.219 -8.605 -3.254 1.00 0.00 LIG
3715ATOM 6968 H27 LIG 1 -2.447 -7.922 -4.681 1.00 0.00 LIG
3716ATOM 6969 H28 LIG 1 0.642 -18.670 -7.274 1.00 0.00 LIG
3717ATOM 6970 H29 LIG 1 -0.080 -17.321 -6.400 1.00 0.00 LIG
3718ATOM 6971 H30 LIG 1 -3.980 -6.265 -3.950 1.00 0.00 LIG
3719ATOM 6972 H31 LIG 1 -2.389 -5.669 -3.410 1.00 0.00 LIG
3720ATOM 6973 H32 LIG 1 1.199 -17.926 -4.370 1.00 0.00 LIG
3721ATOM 6974 H33 LIG 1 2.047 -19.201 -5.266 1.00 0.00 LIG
3722ATOM 6975 H34 LIG 1 0.303 -19.331 -4.963 1.00 0.00 LIG
3723ATOM 6976 H35 LIG 1 -4.534 -5.291 -0.672 1.00 0.00 LIG
3724TER
3725REMARK Energy: -54.2462
3726REMARK SimpleFitness: -54.2462
3727REMARK FullFitness: -1966.0146
3728REMARK InterFull: -26.8139
3729REMARK IntraFull: -40.9626
3730REMARK solvFull: -2241.32
3731REMARK surfFull: 343.082
3732REMARK extraFull: 0.0
3733REMARK deltaGcompsolvpol: -2241.32
3734REMARK deltaGcompsolvnonpol: 343.082
3735REMARK deltaGprotsolvpol: -2238.93
3736REMARK deltaGprotsolvnonpol: 342.183
3737REMARK deltaGligsolvpol: -5.23134
3738REMARK deltaGligsolvnonpol: 7.6637
3739REMARK deltaGvdw: -26.8139
3740REMARK deltaGelec: 0.0
3741REMARK deltaG: -6.9926553
3742REMARK Cluster: 7
3743REMARK ClusterRank: 0
3744ATOM 6921 O LIG 1 7.579 20.670 -1.749 1.00 0.00 LIG
3745ATOM 6922 O1 LIG 1 8.019 21.941 -3.570 1.00 0.00 LIG
3746ATOM 6923 C LIG 1 4.813 24.171 -11.635 1.00 0.00 LIG
3747ATOM 6924 C1 LIG 1 4.012 24.356 -10.368 1.00 0.00 LIG
3748ATOM 6925 C2 LIG 1 4.072 24.753 -12.819 1.00 0.00 LIG
3749ATOM 6926 C3 LIG 1 4.798 23.764 -9.225 1.00 0.00 LIG
3750ATOM 6927 C4 LIG 1 4.796 24.443 -14.114 1.00 0.00 LIG
3751ATOM 6928 C5 LIG 1 3.974 23.744 -7.961 1.00 0.00 LIG
3752ATOM 6929 C6 LIG 1 6.066 25.261 -14.258 1.00 0.00 LIG
3753ATOM 6930 C7 LIG 1 4.839 23.206 -6.846 1.00 0.00 LIG
3754ATOM 6931 C8 LIG 1 6.843 24.858 -15.496 1.00 0.00 LIG
3755ATOM 6932 C9 LIG 1 3.995 22.906 -5.626 1.00 0.00 LIG
3756ATOM 6933 C10 LIG 1 6.161 25.348 -16.757 1.00 0.00 LIG
3757ATOM 6934 C11 LIG 1 4.842 22.431 -4.460 1.00 0.00 LIG
3758ATOM 6935 C12 LIG 1 6.903 24.897 -18.000 1.00 0.00 LIG
3759ATOM 6936 C13 LIG 1 5.606 21.168 -4.810 1.00 0.00 LIG
3760ATOM 6937 C14 LIG 1 8.172 25.693 -18.212 1.00 0.00 LIG
3761ATOM 6938 C15 LIG 1 6.096 20.460 -3.561 1.00 0.00 LIG
3762ATOM 6939 C16 LIG 1 8.786 25.312 -19.539 1.00 0.00 LIG
3763ATOM 6940 C17 LIG 1 7.296 21.154 -2.980 1.00 0.00 LIG
3764ATOM 6941 H LIG 1 4.993 23.105 -11.802 1.00 0.00 LIG
3765ATOM 6942 H1 LIG 1 5.787 24.651 -11.517 1.00 0.00 LIG
3766ATOM 6943 H2 LIG 1 3.043 23.859 -10.456 1.00 0.00 LIG
3767ATOM 6944 H3 LIG 1 3.825 25.418 -10.187 1.00 0.00 LIG
3768ATOM 6945 H4 LIG 1 3.960 25.833 -12.698 1.00 0.00 LIG
3769ATOM 6946 H5 LIG 1 3.069 24.321 -12.858 1.00 0.00 LIG
3770ATOM 6947 H6 LIG 1 5.713 24.342 -9.067 1.00 0.00 LIG
3771ATOM 6948 H7 LIG 1 5.101 22.743 -9.476 1.00 0.00 LIG
3772ATOM 6949 H8 LIG 1 4.122 24.652 -14.948 1.00 0.00 LIG
3773ATOM 6950 H9 LIG 1 5.040 23.378 -14.151 1.00 0.00 LIG
3774ATOM 6951 H10 LIG 1 3.098 23.105 -8.101 1.00 0.00 LIG
3775ATOM 6952 H11 LIG 1 3.620 24.749 -7.715 1.00 0.00 LIG
3776ATOM 6953 H12 LIG 1 6.709 25.108 -13.388 1.00 0.00 LIG
3777ATOM 6954 H13 LIG 1 5.819 26.326 -14.300 1.00 0.00 LIG
3778ATOM 6955 H14 LIG 1 5.618 23.931 -6.596 1.00 0.00 LIG
3779ATOM 6956 H15 LIG 1 5.338 22.301 -7.199 1.00 0.00 LIG
3780ATOM 6957 H16 LIG 1 6.947 23.770 -15.529 1.00 0.00 LIG
3781ATOM 6958 H17 LIG 1 7.848 25.282 -15.434 1.00 0.00 LIG
3782ATOM 6959 H18 LIG 1 3.256 22.140 -5.879 1.00 0.00 LIG
3783ATOM 6960 H19 LIG 1 3.444 23.803 -5.334 1.00 0.00 LIG
3784ATOM 6961 H20 LIG 1 6.088 26.438 -16.739 1.00 0.00 LIG
3785ATOM 6962 H21 LIG 1 5.143 24.955 -16.804 1.00 0.00 LIG
3786ATOM 6963 H22 LIG 1 4.186 22.235 -3.607 1.00 0.00 LIG
3787ATOM 6964 H23 LIG 1 5.542 23.216 -4.163 1.00 0.00 LIG
3788ATOM 6965 H24 LIG 1 6.255 25.035 -18.869 1.00 0.00 LIG
3789ATOM 6966 H25 LIG 1 7.135 23.831 -17.934 1.00 0.00 LIG
3790ATOM 6967 H26 LIG 1 6.438 21.395 -5.484 1.00 0.00 LIG
3791ATOM 6968 H27 LIG 1 4.934 20.502 -5.349 1.00 0.00 LIG
3792ATOM 6969 H28 LIG 1 8.886 25.501 -17.407 1.00 0.00 LIG
3793ATOM 6970 H29 LIG 1 7.944 26.762 -18.209 1.00 0.00 LIG
3794ATOM 6971 H30 LIG 1 6.388 19.437 -3.814 1.00 0.00 LIG
3795ATOM 6972 H31 LIG 1 5.294 20.433 -2.817 1.00 0.00 LIG
3796ATOM 6973 H32 LIG 1 8.086 25.507 -20.355 1.00 0.00 LIG
3797ATOM 6974 H33 LIG 1 9.038 24.248 -19.554 1.00 0.00 LIG
3798ATOM 6975 H34 LIG 1 9.697 25.890 -19.716 1.00 0.00 LIG
3799ATOM 6976 H35 LIG 1 8.398 21.087 -1.411 1.00 0.00 LIG
3800TER
3801REMARK Energy: -54.2462
3802REMARK SimpleFitness: -54.2462
3803REMARK FullFitness: -1966.0146
3804REMARK InterFull: -26.8139
3805REMARK IntraFull: -40.9626
3806REMARK solvFull: -2241.32
3807REMARK surfFull: 343.082
3808REMARK extraFull: 0.0
3809REMARK deltaGcompsolvpol: -2241.32
3810REMARK deltaGcompsolvnonpol: 343.082
3811REMARK deltaGprotsolvpol: -2238.93
3812REMARK deltaGprotsolvnonpol: 342.183
3813REMARK deltaGligsolvpol: -5.23134
3814REMARK deltaGligsolvnonpol: 7.6637
3815REMARK deltaGvdw: -26.8139
3816REMARK deltaGelec: 0.0
3817REMARK deltaG: -6.9926553
3818REMARK Cluster: 7
3819REMARK ClusterRank: 1
3820ATOM 6921 O LIG 1 7.579 20.670 -1.749 1.00 0.00 LIG
3821ATOM 6922 O1 LIG 1 8.019 21.941 -3.570 1.00 0.00 LIG
3822ATOM 6923 C LIG 1 4.813 24.171 -11.635 1.00 0.00 LIG
3823ATOM 6924 C1 LIG 1 4.012 24.356 -10.368 1.00 0.00 LIG
3824ATOM 6925 C2 LIG 1 4.072 24.753 -12.819 1.00 0.00 LIG
3825ATOM 6926 C3 LIG 1 4.798 23.764 -9.225 1.00 0.00 LIG
3826ATOM 6927 C4 LIG 1 4.796 24.443 -14.114 1.00 0.00 LIG
3827ATOM 6928 C5 LIG 1 3.974 23.744 -7.961 1.00 0.00 LIG
3828ATOM 6929 C6 LIG 1 6.066 25.261 -14.258 1.00 0.00 LIG
3829ATOM 6930 C7 LIG 1 4.839 23.206 -6.846 1.00 0.00 LIG
3830ATOM 6931 C8 LIG 1 6.843 24.858 -15.496 1.00 0.00 LIG
3831ATOM 6932 C9 LIG 1 3.995 22.906 -5.626 1.00 0.00 LIG
3832ATOM 6933 C10 LIG 1 6.161 25.348 -16.757 1.00 0.00 LIG
3833ATOM 6934 C11 LIG 1 4.842 22.431 -4.460 1.00 0.00 LIG
3834ATOM 6935 C12 LIG 1 6.903 24.897 -18.000 1.00 0.00 LIG
3835ATOM 6936 C13 LIG 1 5.606 21.168 -4.810 1.00 0.00 LIG
3836ATOM 6937 C14 LIG 1 8.172 25.693 -18.212 1.00 0.00 LIG
3837ATOM 6938 C15 LIG 1 6.096 20.460 -3.561 1.00 0.00 LIG
3838ATOM 6939 C16 LIG 1 8.786 25.312 -19.539 1.00 0.00 LIG
3839ATOM 6940 C17 LIG 1 7.296 21.154 -2.980 1.00 0.00 LIG
3840ATOM 6941 H LIG 1 4.993 23.105 -11.802 1.00 0.00 LIG
3841ATOM 6942 H1 LIG 1 5.787 24.651 -11.517 1.00 0.00 LIG
3842ATOM 6943 H2 LIG 1 3.043 23.859 -10.456 1.00 0.00 LIG
3843ATOM 6944 H3 LIG 1 3.825 25.418 -10.187 1.00 0.00 LIG
3844ATOM 6945 H4 LIG 1 3.960 25.833 -12.698 1.00 0.00 LIG
3845ATOM 6946 H5 LIG 1 3.069 24.321 -12.858 1.00 0.00 LIG
3846ATOM 6947 H6 LIG 1 5.713 24.342 -9.067 1.00 0.00 LIG
3847ATOM 6948 H7 LIG 1 5.101 22.743 -9.476 1.00 0.00 LIG
3848ATOM 6949 H8 LIG 1 4.122 24.652 -14.948 1.00 0.00 LIG
3849ATOM 6950 H9 LIG 1 5.040 23.378 -14.151 1.00 0.00 LIG
3850ATOM 6951 H10 LIG 1 3.098 23.105 -8.101 1.00 0.00 LIG
3851ATOM 6952 H11 LIG 1 3.620 24.749 -7.715 1.00 0.00 LIG
3852ATOM 6953 H12 LIG 1 6.709 25.108 -13.388 1.00 0.00 LIG
3853ATOM 6954 H13 LIG 1 5.819 26.326 -14.300 1.00 0.00 LIG
3854ATOM 6955 H14 LIG 1 5.618 23.931 -6.596 1.00 0.00 LIG
3855ATOM 6956 H15 LIG 1 5.338 22.301 -7.199 1.00 0.00 LIG
3856ATOM 6957 H16 LIG 1 6.947 23.770 -15.529 1.00 0.00 LIG
3857ATOM 6958 H17 LIG 1 7.848 25.282 -15.434 1.00 0.00 LIG
3858ATOM 6959 H18 LIG 1 3.256 22.140 -5.879 1.00 0.00 LIG
3859ATOM 6960 H19 LIG 1 3.444 23.803 -5.334 1.00 0.00 LIG
3860ATOM 6961 H20 LIG 1 6.088 26.438 -16.739 1.00 0.00 LIG
3861ATOM 6962 H21 LIG 1 5.143 24.955 -16.804 1.00 0.00 LIG
3862ATOM 6963 H22 LIG 1 4.186 22.235 -3.607 1.00 0.00 LIG
3863ATOM 6964 H23 LIG 1 5.542 23.216 -4.163 1.00 0.00 LIG
3864ATOM 6965 H24 LIG 1 6.255 25.035 -18.869 1.00 0.00 LIG
3865ATOM 6966 H25 LIG 1 7.135 23.831 -17.934 1.00 0.00 LIG
3866ATOM 6967 H26 LIG 1 6.438 21.395 -5.484 1.00 0.00 LIG
3867ATOM 6968 H27 LIG 1 4.934 20.502 -5.349 1.00 0.00 LIG
3868ATOM 6969 H28 LIG 1 8.886 25.501 -17.407 1.00 0.00 LIG
3869ATOM 6970 H29 LIG 1 7.944 26.762 -18.209 1.00 0.00 LIG
3870ATOM 6971 H30 LIG 1 6.388 19.437 -3.814 1.00 0.00 LIG
3871ATOM 6972 H31 LIG 1 5.294 20.433 -2.817 1.00 0.00 LIG
3872ATOM 6973 H32 LIG 1 8.086 25.507 -20.355 1.00 0.00 LIG
3873ATOM 6974 H33 LIG 1 9.038 24.248 -19.554 1.00 0.00 LIG
3874ATOM 6975 H34 LIG 1 9.697 25.890 -19.716 1.00 0.00 LIG
3875ATOM 6976 H35 LIG 1 8.398 21.087 -1.411 1.00 0.00 LIG
3876TER
3877REMARK Energy: -54.2462
3878REMARK SimpleFitness: -54.2462
3879REMARK FullFitness: -1966.0146
3880REMARK InterFull: -26.8139
3881REMARK IntraFull: -40.9626
3882REMARK solvFull: -2241.32
3883REMARK surfFull: 343.082
3884REMARK extraFull: 0.0
3885REMARK deltaGcompsolvpol: -2241.32
3886REMARK deltaGcompsolvnonpol: 343.082
3887REMARK deltaGprotsolvpol: -2238.93
3888REMARK deltaGprotsolvnonpol: 342.183
3889REMARK deltaGligsolvpol: -5.23134
3890REMARK deltaGligsolvnonpol: 7.6637
3891REMARK deltaGvdw: -26.8139
3892REMARK deltaGelec: 0.0
3893REMARK deltaG: -6.9926553
3894REMARK Cluster: 7
3895REMARK ClusterRank: 2
3896ATOM 6921 O LIG 1 7.579 20.670 -1.749 1.00 0.00 LIG
3897ATOM 6922 O1 LIG 1 8.019 21.941 -3.570 1.00 0.00 LIG
3898ATOM 6923 C LIG 1 4.813 24.171 -11.635 1.00 0.00 LIG
3899ATOM 6924 C1 LIG 1 4.012 24.356 -10.368 1.00 0.00 LIG
3900ATOM 6925 C2 LIG 1 4.072 24.753 -12.819 1.00 0.00 LIG
3901ATOM 6926 C3 LIG 1 4.798 23.764 -9.225 1.00 0.00 LIG
3902ATOM 6927 C4 LIG 1 4.796 24.443 -14.114 1.00 0.00 LIG
3903ATOM 6928 C5 LIG 1 3.974 23.744 -7.961 1.00 0.00 LIG
3904ATOM 6929 C6 LIG 1 6.066 25.261 -14.258 1.00 0.00 LIG
3905ATOM 6930 C7 LIG 1 4.839 23.206 -6.846 1.00 0.00 LIG
3906ATOM 6931 C8 LIG 1 6.843 24.858 -15.496 1.00 0.00 LIG
3907ATOM 6932 C9 LIG 1 3.995 22.906 -5.626 1.00 0.00 LIG
3908ATOM 6933 C10 LIG 1 6.161 25.348 -16.757 1.00 0.00 LIG
3909ATOM 6934 C11 LIG 1 4.842 22.431 -4.460 1.00 0.00 LIG
3910ATOM 6935 C12 LIG 1 6.903 24.897 -18.000 1.00 0.00 LIG
3911ATOM 6936 C13 LIG 1 5.606 21.168 -4.810 1.00 0.00 LIG
3912ATOM 6937 C14 LIG 1 8.172 25.693 -18.212 1.00 0.00 LIG
3913ATOM 6938 C15 LIG 1 6.096 20.460 -3.561 1.00 0.00 LIG
3914ATOM 6939 C16 LIG 1 8.786 25.312 -19.539 1.00 0.00 LIG
3915ATOM 6940 C17 LIG 1 7.296 21.154 -2.980 1.00 0.00 LIG
3916ATOM 6941 H LIG 1 4.993 23.105 -11.802 1.00 0.00 LIG
3917ATOM 6942 H1 LIG 1 5.787 24.651 -11.517 1.00 0.00 LIG
3918ATOM 6943 H2 LIG 1 3.043 23.859 -10.456 1.00 0.00 LIG
3919ATOM 6944 H3 LIG 1 3.825 25.418 -10.187 1.00 0.00 LIG
3920ATOM 6945 H4 LIG 1 3.960 25.833 -12.698 1.00 0.00 LIG
3921ATOM 6946 H5 LIG 1 3.069 24.321 -12.858 1.00 0.00 LIG
3922ATOM 6947 H6 LIG 1 5.713 24.342 -9.067 1.00 0.00 LIG
3923ATOM 6948 H7 LIG 1 5.101 22.743 -9.476 1.00 0.00 LIG
3924ATOM 6949 H8 LIG 1 4.122 24.652 -14.948 1.00 0.00 LIG
3925ATOM 6950 H9 LIG 1 5.040 23.378 -14.151 1.00 0.00 LIG
3926ATOM 6951 H10 LIG 1 3.098 23.105 -8.101 1.00 0.00 LIG
3927ATOM 6952 H11 LIG 1 3.620 24.749 -7.715 1.00 0.00 LIG
3928ATOM 6953 H12 LIG 1 6.709 25.108 -13.388 1.00 0.00 LIG
3929ATOM 6954 H13 LIG 1 5.819 26.326 -14.300 1.00 0.00 LIG
3930ATOM 6955 H14 LIG 1 5.618 23.931 -6.596 1.00 0.00 LIG
3931ATOM 6956 H15 LIG 1 5.338 22.301 -7.199 1.00 0.00 LIG
3932ATOM 6957 H16 LIG 1 6.947 23.770 -15.529 1.00 0.00 LIG
3933ATOM 6958 H17 LIG 1 7.848 25.282 -15.434 1.00 0.00 LIG
3934ATOM 6959 H18 LIG 1 3.256 22.140 -5.879 1.00 0.00 LIG
3935ATOM 6960 H19 LIG 1 3.444 23.803 -5.334 1.00 0.00 LIG
3936ATOM 6961 H20 LIG 1 6.088 26.438 -16.739 1.00 0.00 LIG
3937ATOM 6962 H21 LIG 1 5.143 24.955 -16.804 1.00 0.00 LIG
3938ATOM 6963 H22 LIG 1 4.186 22.235 -3.607 1.00 0.00 LIG
3939ATOM 6964 H23 LIG 1 5.542 23.216 -4.163 1.00 0.00 LIG
3940ATOM 6965 H24 LIG 1 6.255 25.035 -18.869 1.00 0.00 LIG
3941ATOM 6966 H25 LIG 1 7.135 23.831 -17.934 1.00 0.00 LIG
3942ATOM 6967 H26 LIG 1 6.438 21.395 -5.484 1.00 0.00 LIG
3943ATOM 6968 H27 LIG 1 4.934 20.502 -5.349 1.00 0.00 LIG
3944ATOM 6969 H28 LIG 1 8.886 25.501 -17.407 1.00 0.00 LIG
3945ATOM 6970 H29 LIG 1 7.944 26.762 -18.209 1.00 0.00 LIG
3946ATOM 6971 H30 LIG 1 6.388 19.437 -3.814 1.00 0.00 LIG
3947ATOM 6972 H31 LIG 1 5.294 20.433 -2.817 1.00 0.00 LIG
3948ATOM 6973 H32 LIG 1 8.086 25.507 -20.355 1.00 0.00 LIG
3949ATOM 6974 H33 LIG 1 9.038 24.248 -19.554 1.00 0.00 LIG
3950ATOM 6975 H34 LIG 1 9.697 25.890 -19.716 1.00 0.00 LIG
3951ATOM 6976 H35 LIG 1 8.398 21.087 -1.411 1.00 0.00 LIG
3952TER
3953REMARK Energy: -51.9477
3954REMARK SimpleFitness: -51.9477
3955REMARK FullFitness: -1963.8016
3956REMARK InterFull: -25.8552
3957REMARK IntraFull: -39.6445
3958REMARK solvFull: -2241.41
3959REMARK surfFull: 343.108
3960REMARK extraFull: 0.0
3961REMARK deltaGcompsolvpol: -2241.41
3962REMARK deltaGcompsolvnonpol: 343.108
3963REMARK deltaGprotsolvpol: -2238.93
3964REMARK deltaGprotsolvnonpol: 342.183
3965REMARK deltaGligsolvpol: -5.23524
3966REMARK deltaGligsolvnonpol: 7.69436
3967REMARK deltaGvdw: -25.8552
3968REMARK deltaGelec: 0.0
3969REMARK deltaG: -6.907663
3970REMARK Cluster: 7
3971REMARK ClusterRank: 3
3972ATOM 6921 O LIG 1 7.195 20.877 -1.341 1.00 0.00 LIG
3973ATOM 6922 O1 LIG 1 7.596 22.332 -3.029 1.00 0.00 LIG
3974ATOM 6923 C LIG 1 4.716 24.157 -11.464 1.00 0.00 LIG
3975ATOM 6924 C1 LIG 1 3.901 24.364 -10.207 1.00 0.00 LIG
3976ATOM 6925 C2 LIG 1 4.126 24.927 -12.627 1.00 0.00 LIG
3977ATOM 6926 C3 LIG 1 4.638 23.709 -9.062 1.00 0.00 LIG
3978ATOM 6927 C4 LIG 1 4.766 24.524 -13.944 1.00 0.00 LIG
3979ATOM 6928 C5 LIG 1 3.783 23.652 -7.818 1.00 0.00 LIG
3980ATOM 6929 C6 LIG 1 6.266 24.760 -13.958 1.00 0.00 LIG
3981ATOM 6930 C7 LIG 1 4.628 23.115 -6.685 1.00 0.00 LIG
3982ATOM 6931 C8 LIG 1 6.851 24.396 -15.306 1.00 0.00 LIG
3983ATOM 6932 C9 LIG 1 3.746 22.689 -5.531 1.00 0.00 LIG
3984ATOM 6933 C10 LIG 1 6.730 25.545 -16.289 1.00 0.00 LIG
3985ATOM 6934 C11 LIG 1 4.554 22.299 -4.306 1.00 0.00 LIG
3986ATOM 6935 C12 LIG 1 7.084 25.124 -17.704 1.00 0.00 LIG
3987ATOM 6936 C13 LIG 1 5.550 21.196 -4.615 1.00 0.00 LIG
3988ATOM 6937 C14 LIG 1 8.467 24.517 -17.818 1.00 0.00 LIG
3989ATOM 6938 C15 LIG 1 6.023 20.511 -3.346 1.00 0.00 LIG
3990ATOM 6939 C16 LIG 1 8.769 24.247 -19.272 1.00 0.00 LIG
3991ATOM 6940 C17 LIG 1 6.973 21.384 -2.575 1.00 0.00 LIG
3992ATOM 6941 H LIG 1 4.749 23.091 -11.703 1.00 0.00 LIG
3993ATOM 6942 H1 LIG 1 5.742 24.483 -11.277 1.00 0.00 LIG
3994ATOM 6943 H2 LIG 1 2.908 23.921 -10.325 1.00 0.00 LIG
3995ATOM 6944 H3 LIG 1 3.768 25.430 -10.007 1.00 0.00 LIG
3996ATOM 6945 H4 LIG 1 4.259 25.999 -12.461 1.00 0.00 LIG
3997ATOM 6946 H5 LIG 1 3.050 24.737 -12.681 1.00 0.00 LIG
3998ATOM 6947 H6 LIG 1 5.558 24.263 -8.856 1.00 0.00 LIG
3999ATOM 6948 H7 LIG 1 4.930 22.694 -9.345 1.00 0.00 LIG
4000ATOM 6949 H8 LIG 1 4.294 25.079 -14.758 1.00 0.00 LIG
4001ATOM 6950 H9 LIG 1 4.572 23.466 -14.125 1.00 0.00 LIG
4002ATOM 6951 H10 LIG 1 2.923 22.999 -7.992 1.00 0.00 LIG
4003ATOM 6952 H11 LIG 1 3.401 24.644 -7.566 1.00 0.00 LIG
4004ATOM 6953 H12 LIG 1 6.744 24.129 -13.205 1.00 0.00 LIG
4005ATOM 6954 H13 LIG 1 6.492 25.801 -13.713 1.00 0.00 LIG
4006ATOM 6955 H14 LIG 1 5.336 23.882 -6.358 1.00 0.00 LIG
4007ATOM 6956 H15 LIG 1 5.211 22.266 -7.049 1.00 0.00 LIG
4008ATOM 6957 H16 LIG 1 6.354 23.508 -15.701 1.00 0.00 LIG
4009ATOM 6958 H17 LIG 1 7.907 24.151 -15.168 1.00 0.00 LIG
4010ATOM 6959 H18 LIG 1 3.134 21.840 -5.846 1.00 0.00 LIG
4011ATOM 6960 H19 LIG 1 3.064 23.503 -5.270 1.00 0.00 LIG
4012ATOM 6961 H20 LIG 1 7.387 26.360 -15.973 1.00 0.00 LIG
4013ATOM 6962 H21 LIG 1 5.710 25.937 -16.285 1.00 0.00 LIG
4014ATOM 6963 H22 LIG 1 3.865 21.963 -3.526 1.00 0.00 LIG
4015ATOM 6964 H23 LIG 1 5.083 23.174 -3.919 1.00 0.00 LIG
4016ATOM 6965 H24 LIG 1 7.031 25.997 -18.357 1.00 0.00 LIG
4017ATOM 6966 H25 LIG 1 6.345 24.409 -18.071 1.00 0.00 LIG
4018ATOM 6967 H26 LIG 1 6.398 21.594 -5.181 1.00 0.00 LIG
4019ATOM 6968 H27 LIG 1 5.062 20.454 -5.248 1.00 0.00 LIG
4020ATOM 6969 H28 LIG 1 8.526 23.578 -17.263 1.00 0.00 LIG
4021ATOM 6970 H29 LIG 1 9.211 25.203 -17.404 1.00 0.00 LIG
4022ATOM 6971 H30 LIG 1 6.551 19.589 -3.605 1.00 0.00 LIG
4023ATOM 6972 H31 LIG 1 5.162 20.268 -2.717 1.00 0.00 LIG
4024ATOM 6973 H32 LIG 1 8.735 25.175 -19.850 1.00 0.00 LIG
4025ATOM 6974 H33 LIG 1 8.034 23.555 -19.691 1.00 0.00 LIG
4026ATOM 6975 H34 LIG 1 9.763 23.805 -19.380 1.00 0.00 LIG
4027ATOM 6976 H35 LIG 1 7.875 21.413 -0.881 1.00 0.00 LIG
4028TER
4029REMARK Energy: -51.9477
4030REMARK SimpleFitness: -51.9477
4031REMARK FullFitness: -1963.8016
4032REMARK InterFull: -25.8552
4033REMARK IntraFull: -39.6445
4034REMARK solvFull: -2241.41
4035REMARK surfFull: 343.108
4036REMARK extraFull: 0.0
4037REMARK deltaGcompsolvpol: -2241.41
4038REMARK deltaGcompsolvnonpol: 343.108
4039REMARK deltaGprotsolvpol: -2238.93
4040REMARK deltaGprotsolvnonpol: 342.183
4041REMARK deltaGligsolvpol: -5.23524
4042REMARK deltaGligsolvnonpol: 7.69436
4043REMARK deltaGvdw: -25.8552
4044REMARK deltaGelec: 0.0
4045REMARK deltaG: -6.907663
4046REMARK Cluster: 7
4047REMARK ClusterRank: 4
4048ATOM 6921 O LIG 1 7.195 20.877 -1.341 1.00 0.00 LIG
4049ATOM 6922 O1 LIG 1 7.596 22.332 -3.029 1.00 0.00 LIG
4050ATOM 6923 C LIG 1 4.716 24.157 -11.464 1.00 0.00 LIG
4051ATOM 6924 C1 LIG 1 3.901 24.364 -10.207 1.00 0.00 LIG
4052ATOM 6925 C2 LIG 1 4.126 24.927 -12.627 1.00 0.00 LIG
4053ATOM 6926 C3 LIG 1 4.638 23.709 -9.062 1.00 0.00 LIG
4054ATOM 6927 C4 LIG 1 4.766 24.524 -13.944 1.00 0.00 LIG
4055ATOM 6928 C5 LIG 1 3.783 23.652 -7.818 1.00 0.00 LIG
4056ATOM 6929 C6 LIG 1 6.266 24.760 -13.958 1.00 0.00 LIG
4057ATOM 6930 C7 LIG 1 4.628 23.115 -6.685 1.00 0.00 LIG
4058ATOM 6931 C8 LIG 1 6.851 24.396 -15.306 1.00 0.00 LIG
4059ATOM 6932 C9 LIG 1 3.746 22.689 -5.531 1.00 0.00 LIG
4060ATOM 6933 C10 LIG 1 6.730 25.545 -16.289 1.00 0.00 LIG
4061ATOM 6934 C11 LIG 1 4.554 22.299 -4.306 1.00 0.00 LIG
4062ATOM 6935 C12 LIG 1 7.084 25.124 -17.704 1.00 0.00 LIG
4063ATOM 6936 C13 LIG 1 5.550 21.196 -4.615 1.00 0.00 LIG
4064ATOM 6937 C14 LIG 1 8.467 24.517 -17.818 1.00 0.00 LIG
4065ATOM 6938 C15 LIG 1 6.023 20.511 -3.346 1.00 0.00 LIG
4066ATOM 6939 C16 LIG 1 8.769 24.247 -19.272 1.00 0.00 LIG
4067ATOM 6940 C17 LIG 1 6.973 21.384 -2.575 1.00 0.00 LIG
4068ATOM 6941 H LIG 1 4.749 23.091 -11.703 1.00 0.00 LIG
4069ATOM 6942 H1 LIG 1 5.742 24.483 -11.277 1.00 0.00 LIG
4070ATOM 6943 H2 LIG 1 2.908 23.921 -10.325 1.00 0.00 LIG
4071ATOM 6944 H3 LIG 1 3.768 25.430 -10.007 1.00 0.00 LIG
4072ATOM 6945 H4 LIG 1 4.259 25.999 -12.461 1.00 0.00 LIG
4073ATOM 6946 H5 LIG 1 3.050 24.737 -12.681 1.00 0.00 LIG
4074ATOM 6947 H6 LIG 1 5.558 24.263 -8.856 1.00 0.00 LIG
4075ATOM 6948 H7 LIG 1 4.930 22.694 -9.345 1.00 0.00 LIG
4076ATOM 6949 H8 LIG 1 4.294 25.079 -14.758 1.00 0.00 LIG
4077ATOM 6950 H9 LIG 1 4.572 23.466 -14.125 1.00 0.00 LIG
4078ATOM 6951 H10 LIG 1 2.923 22.999 -7.992 1.00 0.00 LIG
4079ATOM 6952 H11 LIG 1 3.401 24.644 -7.566 1.00 0.00 LIG
4080ATOM 6953 H12 LIG 1 6.744 24.129 -13.205 1.00 0.00 LIG
4081ATOM 6954 H13 LIG 1 6.492 25.801 -13.713 1.00 0.00 LIG
4082ATOM 6955 H14 LIG 1 5.336 23.882 -6.358 1.00 0.00 LIG
4083ATOM 6956 H15 LIG 1 5.211 22.266 -7.049 1.00 0.00 LIG
4084ATOM 6957 H16 LIG 1 6.354 23.508 -15.701 1.00 0.00 LIG
4085ATOM 6958 H17 LIG 1 7.907 24.151 -15.168 1.00 0.00 LIG
4086ATOM 6959 H18 LIG 1 3.134 21.840 -5.846 1.00 0.00 LIG
4087ATOM 6960 H19 LIG 1 3.064 23.503 -5.270 1.00 0.00 LIG
4088ATOM 6961 H20 LIG 1 7.387 26.360 -15.973 1.00 0.00 LIG
4089ATOM 6962 H21 LIG 1 5.710 25.937 -16.285 1.00 0.00 LIG
4090ATOM 6963 H22 LIG 1 3.865 21.963 -3.526 1.00 0.00 LIG
4091ATOM 6964 H23 LIG 1 5.083 23.174 -3.919 1.00 0.00 LIG
4092ATOM 6965 H24 LIG 1 7.031 25.997 -18.357 1.00 0.00 LIG
4093ATOM 6966 H25 LIG 1 6.345 24.409 -18.071 1.00 0.00 LIG
4094ATOM 6967 H26 LIG 1 6.398 21.594 -5.181 1.00 0.00 LIG
4095ATOM 6968 H27 LIG 1 5.062 20.454 -5.248 1.00 0.00 LIG
4096ATOM 6969 H28 LIG 1 8.526 23.578 -17.263 1.00 0.00 LIG
4097ATOM 6970 H29 LIG 1 9.211 25.203 -17.404 1.00 0.00 LIG
4098ATOM 6971 H30 LIG 1 6.551 19.589 -3.605 1.00 0.00 LIG
4099ATOM 6972 H31 LIG 1 5.162 20.268 -2.717 1.00 0.00 LIG
4100ATOM 6973 H32 LIG 1 8.735 25.175 -19.850 1.00 0.00 LIG
4101ATOM 6974 H33 LIG 1 8.034 23.555 -19.691 1.00 0.00 LIG
4102ATOM 6975 H34 LIG 1 9.763 23.805 -19.380 1.00 0.00 LIG
4103ATOM 6976 H35 LIG 1 7.875 21.413 -0.881 1.00 0.00 LIG
4104TER
4105REMARK Energy: -51.9477
4106REMARK SimpleFitness: -51.9477
4107REMARK FullFitness: -1963.8016
4108REMARK InterFull: -25.8552
4109REMARK IntraFull: -39.6445
4110REMARK solvFull: -2241.41
4111REMARK surfFull: 343.108
4112REMARK extraFull: 0.0
4113REMARK deltaGcompsolvpol: -2241.41
4114REMARK deltaGcompsolvnonpol: 343.108
4115REMARK deltaGprotsolvpol: -2238.93
4116REMARK deltaGprotsolvnonpol: 342.183
4117REMARK deltaGligsolvpol: -5.23524
4118REMARK deltaGligsolvnonpol: 7.69436
4119REMARK deltaGvdw: -25.8552
4120REMARK deltaGelec: 0.0
4121REMARK deltaG: -6.907663
4122REMARK Cluster: 7
4123REMARK ClusterRank: 5
4124ATOM 6921 O LIG 1 7.195 20.877 -1.341 1.00 0.00 LIG
4125ATOM 6922 O1 LIG 1 7.596 22.332 -3.029 1.00 0.00 LIG
4126ATOM 6923 C LIG 1 4.716 24.157 -11.464 1.00 0.00 LIG
4127ATOM 6924 C1 LIG 1 3.901 24.364 -10.207 1.00 0.00 LIG
4128ATOM 6925 C2 LIG 1 4.126 24.927 -12.627 1.00 0.00 LIG
4129ATOM 6926 C3 LIG 1 4.638 23.709 -9.062 1.00 0.00 LIG
4130ATOM 6927 C4 LIG 1 4.766 24.524 -13.944 1.00 0.00 LIG
4131ATOM 6928 C5 LIG 1 3.783 23.652 -7.818 1.00 0.00 LIG
4132ATOM 6929 C6 LIG 1 6.266 24.760 -13.958 1.00 0.00 LIG
4133ATOM 6930 C7 LIG 1 4.628 23.115 -6.685 1.00 0.00 LIG
4134ATOM 6931 C8 LIG 1 6.851 24.396 -15.306 1.00 0.00 LIG
4135ATOM 6932 C9 LIG 1 3.746 22.689 -5.531 1.00 0.00 LIG
4136ATOM 6933 C10 LIG 1 6.730 25.545 -16.289 1.00 0.00 LIG
4137ATOM 6934 C11 LIG 1 4.554 22.299 -4.306 1.00 0.00 LIG
4138ATOM 6935 C12 LIG 1 7.084 25.124 -17.704 1.00 0.00 LIG
4139ATOM 6936 C13 LIG 1 5.550 21.196 -4.615 1.00 0.00 LIG
4140ATOM 6937 C14 LIG 1 8.467 24.517 -17.818 1.00 0.00 LIG
4141ATOM 6938 C15 LIG 1 6.023 20.511 -3.346 1.00 0.00 LIG
4142ATOM 6939 C16 LIG 1 8.769 24.247 -19.272 1.00 0.00 LIG
4143ATOM 6940 C17 LIG 1 6.973 21.384 -2.575 1.00 0.00 LIG
4144ATOM 6941 H LIG 1 4.749 23.091 -11.703 1.00 0.00 LIG
4145ATOM 6942 H1 LIG 1 5.742 24.483 -11.277 1.00 0.00 LIG
4146ATOM 6943 H2 LIG 1 2.908 23.921 -10.325 1.00 0.00 LIG
4147ATOM 6944 H3 LIG 1 3.768 25.430 -10.007 1.00 0.00 LIG
4148ATOM 6945 H4 LIG 1 4.259 25.999 -12.461 1.00 0.00 LIG
4149ATOM 6946 H5 LIG 1 3.050 24.737 -12.681 1.00 0.00 LIG
4150ATOM 6947 H6 LIG 1 5.558 24.263 -8.856 1.00 0.00 LIG
4151ATOM 6948 H7 LIG 1 4.930 22.694 -9.345 1.00 0.00 LIG
4152ATOM 6949 H8 LIG 1 4.294 25.079 -14.758 1.00 0.00 LIG
4153ATOM 6950 H9 LIG 1 4.572 23.466 -14.125 1.00 0.00 LIG
4154ATOM 6951 H10 LIG 1 2.923 22.999 -7.992 1.00 0.00 LIG
4155ATOM 6952 H11 LIG 1 3.401 24.644 -7.566 1.00 0.00 LIG
4156ATOM 6953 H12 LIG 1 6.744 24.129 -13.205 1.00 0.00 LIG
4157ATOM 6954 H13 LIG 1 6.492 25.801 -13.713 1.00 0.00 LIG
4158ATOM 6955 H14 LIG 1 5.336 23.882 -6.358 1.00 0.00 LIG
4159ATOM 6956 H15 LIG 1 5.211 22.266 -7.049 1.00 0.00 LIG
4160ATOM 6957 H16 LIG 1 6.354 23.508 -15.701 1.00 0.00 LIG
4161ATOM 6958 H17 LIG 1 7.907 24.151 -15.168 1.00 0.00 LIG
4162ATOM 6959 H18 LIG 1 3.134 21.840 -5.846 1.00 0.00 LIG
4163ATOM 6960 H19 LIG 1 3.064 23.503 -5.270 1.00 0.00 LIG
4164ATOM 6961 H20 LIG 1 7.387 26.360 -15.973 1.00 0.00 LIG
4165ATOM 6962 H21 LIG 1 5.710 25.937 -16.285 1.00 0.00 LIG
4166ATOM 6963 H22 LIG 1 3.865 21.963 -3.526 1.00 0.00 LIG
4167ATOM 6964 H23 LIG 1 5.083 23.174 -3.919 1.00 0.00 LIG
4168ATOM 6965 H24 LIG 1 7.031 25.997 -18.357 1.00 0.00 LIG
4169ATOM 6966 H25 LIG 1 6.345 24.409 -18.071 1.00 0.00 LIG
4170ATOM 6967 H26 LIG 1 6.398 21.594 -5.181 1.00 0.00 LIG
4171ATOM 6968 H27 LIG 1 5.062 20.454 -5.248 1.00 0.00 LIG
4172ATOM 6969 H28 LIG 1 8.526 23.578 -17.263 1.00 0.00 LIG
4173ATOM 6970 H29 LIG 1 9.211 25.203 -17.404 1.00 0.00 LIG
4174ATOM 6971 H30 LIG 1 6.551 19.589 -3.605 1.00 0.00 LIG
4175ATOM 6972 H31 LIG 1 5.162 20.268 -2.717 1.00 0.00 LIG
4176ATOM 6973 H32 LIG 1 8.735 25.175 -19.850 1.00 0.00 LIG
4177ATOM 6974 H33 LIG 1 8.034 23.555 -19.691 1.00 0.00 LIG
4178ATOM 6975 H34 LIG 1 9.763 23.805 -19.380 1.00 0.00 LIG
4179ATOM 6976 H35 LIG 1 7.875 21.413 -0.881 1.00 0.00 LIG
4180TER
4181REMARK Energy: -51.8598
4182REMARK SimpleFitness: -51.8598
4183REMARK FullFitness: -1963.752
4184REMARK InterFull: -26.0766
4185REMARK IntraFull: -39.2985
4186REMARK solvFull: -2241.46
4187REMARK surfFull: 343.083
4188REMARK extraFull: 0.0
4189REMARK deltaGcompsolvpol: -2241.46
4190REMARK deltaGcompsolvnonpol: 343.083
4191REMARK deltaGprotsolvpol: -2238.93
4192REMARK deltaGprotsolvnonpol: 342.183
4193REMARK deltaGligsolvpol: -5.23892
4194REMARK deltaGligsolvnonpol: 7.69839
4195REMARK deltaGvdw: -26.0766
4196REMARK deltaGelec: 0.0
4197REMARK deltaG: -6.9341908
4198REMARK Cluster: 7
4199REMARK ClusterRank: 6
4200ATOM 6921 O LIG 1 7.088 20.763 -1.378 1.00 0.00 LIG
4201ATOM 6922 O1 LIG 1 7.537 22.292 -2.986 1.00 0.00 LIG
4202ATOM 6923 C LIG 1 4.726 24.184 -11.512 1.00 0.00 LIG
4203ATOM 6924 C1 LIG 1 3.908 24.386 -10.258 1.00 0.00 LIG
4204ATOM 6925 C2 LIG 1 4.131 24.947 -12.677 1.00 0.00 LIG
4205ATOM 6926 C3 LIG 1 4.649 23.739 -9.111 1.00 0.00 LIG
4206ATOM 6927 C4 LIG 1 4.775 24.541 -13.991 1.00 0.00 LIG
4207ATOM 6928 C5 LIG 1 3.791 23.682 -7.868 1.00 0.00 LIG
4208ATOM 6929 C6 LIG 1 6.272 24.792 -14.012 1.00 0.00 LIG
4209ATOM 6930 C7 LIG 1 4.634 23.150 -6.731 1.00 0.00 LIG
4210ATOM 6931 C8 LIG 1 6.857 24.408 -15.354 1.00 0.00 LIG
4211ATOM 6932 C9 LIG 1 3.745 22.703 -5.590 1.00 0.00 LIG
4212ATOM 6933 C10 LIG 1 6.744 25.545 -16.351 1.00 0.00 LIG
4213ATOM 6934 C11 LIG 1 4.538 22.286 -4.364 1.00 0.00 LIG
4214ATOM 6935 C12 LIG 1 7.063 25.102 -17.768 1.00 0.00 LIG
4215ATOM 6936 C13 LIG 1 5.555 21.208 -4.689 1.00 0.00 LIG
4216ATOM 6937 C14 LIG 1 8.407 24.417 -17.896 1.00 0.00 LIG
4217ATOM 6938 C15 LIG 1 5.997 20.472 -3.438 1.00 0.00 LIG
4218ATOM 6939 C16 LIG 1 8.671 24.126 -19.354 1.00 0.00 LIG
4219ATOM 6940 C17 LIG 1 6.908 21.320 -2.596 1.00 0.00 LIG
4220ATOM 6941 H LIG 1 4.771 23.118 -11.750 1.00 0.00 LIG
4221ATOM 6942 H1 LIG 1 5.749 24.522 -11.325 1.00 0.00 LIG
4222ATOM 6943 H2 LIG 1 2.919 23.935 -10.376 1.00 0.00 LIG
4223ATOM 6944 H3 LIG 1 3.765 25.451 -10.060 1.00 0.00 LIG
4224ATOM 6945 H4 LIG 1 4.257 26.020 -12.515 1.00 0.00 LIG
4225ATOM 6946 H5 LIG 1 3.057 24.748 -12.730 1.00 0.00 LIG
4226ATOM 6947 H6 LIG 1 5.565 24.299 -8.906 1.00 0.00 LIG
4227ATOM 6948 H7 LIG 1 4.946 22.725 -9.390 1.00 0.00 LIG
4228ATOM 6949 H8 LIG 1 4.296 25.085 -14.809 1.00 0.00 LIG
4229ATOM 6950 H9 LIG 1 4.591 23.479 -14.164 1.00 0.00 LIG
4230ATOM 6951 H10 LIG 1 2.935 23.025 -8.044 1.00 0.00 LIG
4231ATOM 6952 H11 LIG 1 3.403 24.674 -7.620 1.00 0.00 LIG
4232ATOM 6953 H12 LIG 1 6.757 24.179 -13.248 1.00 0.00 LIG
4233ATOM 6954 H13 LIG 1 6.488 25.840 -13.785 1.00 0.00 LIG
4234ATOM 6955 H14 LIG 1 5.329 23.923 -6.391 1.00 0.00 LIG
4235ATOM 6956 H15 LIG 1 5.231 22.311 -7.097 1.00 0.00 LIG
4236ATOM 6957 H16 LIG 1 6.355 23.518 -15.739 1.00 0.00 LIG
4237ATOM 6958 H17 LIG 1 7.912 24.159 -15.213 1.00 0.00 LIG
4238ATOM 6959 H18 LIG 1 3.135 21.861 -5.929 1.00 0.00 LIG
4239ATOM 6960 H19 LIG 1 3.060 23.511 -5.320 1.00 0.00 LIG
4240ATOM 6961 H20 LIG 1 7.426 26.347 -16.056 1.00 0.00 LIG
4241ATOM 6962 H21 LIG 1 5.734 25.962 -16.334 1.00 0.00 LIG
4242ATOM 6963 H22 LIG 1 3.841 21.916 -3.607 1.00 0.00 LIG
4243ATOM 6964 H23 LIG 1 5.048 23.155 -3.940 1.00 0.00 LIG
4244ATOM 6965 H24 LIG 1 7.050 25.976 -18.423 1.00 0.00 LIG
4245ATOM 6966 H25 LIG 1 6.282 24.428 -18.125 1.00 0.00 LIG
4246ATOM 6967 H26 LIG 1 6.415 21.639 -5.212 1.00 0.00 LIG
4247ATOM 6968 H27 LIG 1 5.093 20.489 -5.367 1.00 0.00 LIG
4248ATOM 6969 H28 LIG 1 8.420 23.475 -17.341 1.00 0.00 LIG
4249ATOM 6970 H29 LIG 1 9.195 25.059 -17.494 1.00 0.00 LIG
4250ATOM 6971 H30 LIG 1 6.545 19.569 -3.719 1.00 0.00 LIG
4251ATOM 6972 H31 LIG 1 5.119 20.191 -2.849 1.00 0.00 LIG
4252ATOM 6973 H32 LIG 1 8.662 25.051 -19.938 1.00 0.00 LIG
4253ATOM 6974 H33 LIG 1 7.901 23.461 -19.754 1.00 0.00 LIG
4254ATOM 6975 H34 LIG 1 9.644 23.645 -19.478 1.00 0.00 LIG
4255ATOM 6976 H35 LIG 1 7.743 21.286 -0.869 1.00 0.00 LIG
4256TER
4257REMARK Energy: -51.8598
4258REMARK SimpleFitness: -51.8598
4259REMARK FullFitness: -1963.752
4260REMARK InterFull: -26.0766
4261REMARK IntraFull: -39.2985
4262REMARK solvFull: -2241.46
4263REMARK surfFull: 343.083
4264REMARK extraFull: 0.0
4265REMARK deltaGcompsolvpol: -2241.46
4266REMARK deltaGcompsolvnonpol: 343.083
4267REMARK deltaGprotsolvpol: -2238.93
4268REMARK deltaGprotsolvnonpol: 342.183
4269REMARK deltaGligsolvpol: -5.23892
4270REMARK deltaGligsolvnonpol: 7.69839
4271REMARK deltaGvdw: -26.0766
4272REMARK deltaGelec: 0.0
4273REMARK deltaG: -6.9341908
4274REMARK Cluster: 7
4275REMARK ClusterRank: 7
4276ATOM 6921 O LIG 1 7.088 20.763 -1.378 1.00 0.00 LIG
4277ATOM 6922 O1 LIG 1 7.537 22.292 -2.986 1.00 0.00 LIG
4278ATOM 6923 C LIG 1 4.726 24.184 -11.512 1.00 0.00 LIG
4279ATOM 6924 C1 LIG 1 3.908 24.386 -10.258 1.00 0.00 LIG
4280ATOM 6925 C2 LIG 1 4.131 24.947 -12.677 1.00 0.00 LIG
4281ATOM 6926 C3 LIG 1 4.649 23.739 -9.111 1.00 0.00 LIG
4282ATOM 6927 C4 LIG 1 4.775 24.541 -13.991 1.00 0.00 LIG
4283ATOM 6928 C5 LIG 1 3.791 23.682 -7.868 1.00 0.00 LIG
4284ATOM 6929 C6 LIG 1 6.272 24.792 -14.012 1.00 0.00 LIG
4285ATOM 6930 C7 LIG 1 4.634 23.150 -6.731 1.00 0.00 LIG
4286ATOM 6931 C8 LIG 1 6.857 24.408 -15.354 1.00 0.00 LIG
4287ATOM 6932 C9 LIG 1 3.745 22.703 -5.590 1.00 0.00 LIG
4288ATOM 6933 C10 LIG 1 6.744 25.545 -16.351 1.00 0.00 LIG
4289ATOM 6934 C11 LIG 1 4.538 22.286 -4.364 1.00 0.00 LIG
4290ATOM 6935 C12 LIG 1 7.063 25.102 -17.768 1.00 0.00 LIG
4291ATOM 6936 C13 LIG 1 5.555 21.208 -4.689 1.00 0.00 LIG
4292ATOM 6937 C14 LIG 1 8.407 24.417 -17.896 1.00 0.00 LIG
4293ATOM 6938 C15 LIG 1 5.997 20.472 -3.438 1.00 0.00 LIG
4294ATOM 6939 C16 LIG 1 8.671 24.126 -19.354 1.00 0.00 LIG
4295ATOM 6940 C17 LIG 1 6.908 21.320 -2.596 1.00 0.00 LIG
4296ATOM 6941 H LIG 1 4.771 23.118 -11.750 1.00 0.00 LIG
4297ATOM 6942 H1 LIG 1 5.749 24.522 -11.325 1.00 0.00 LIG
4298ATOM 6943 H2 LIG 1 2.919 23.935 -10.376 1.00 0.00 LIG
4299ATOM 6944 H3 LIG 1 3.765 25.451 -10.060 1.00 0.00 LIG
4300ATOM 6945 H4 LIG 1 4.257 26.020 -12.515 1.00 0.00 LIG
4301ATOM 6946 H5 LIG 1 3.057 24.748 -12.730 1.00 0.00 LIG
4302ATOM 6947 H6 LIG 1 5.565 24.299 -8.906 1.00 0.00 LIG
4303ATOM 6948 H7 LIG 1 4.946 22.725 -9.390 1.00 0.00 LIG
4304ATOM 6949 H8 LIG 1 4.296 25.085 -14.809 1.00 0.00 LIG
4305ATOM 6950 H9 LIG 1 4.591 23.479 -14.164 1.00 0.00 LIG
4306ATOM 6951 H10 LIG 1 2.935 23.025 -8.044 1.00 0.00 LIG
4307ATOM 6952 H11 LIG 1 3.403 24.674 -7.620 1.00 0.00 LIG
4308ATOM 6953 H12 LIG 1 6.757 24.179 -13.248 1.00 0.00 LIG
4309ATOM 6954 H13 LIG 1 6.488 25.840 -13.785 1.00 0.00 LIG
4310ATOM 6955 H14 LIG 1 5.329 23.923 -6.391 1.00 0.00 LIG
4311ATOM 6956 H15 LIG 1 5.231 22.311 -7.097 1.00 0.00 LIG
4312ATOM 6957 H16 LIG 1 6.355 23.518 -15.739 1.00 0.00 LIG
4313ATOM 6958 H17 LIG 1 7.912 24.159 -15.213 1.00 0.00 LIG
4314ATOM 6959 H18 LIG 1 3.135 21.861 -5.929 1.00 0.00 LIG
4315ATOM 6960 H19 LIG 1 3.060 23.511 -5.320 1.00 0.00 LIG
4316ATOM 6961 H20 LIG 1 7.426 26.347 -16.056 1.00 0.00 LIG
4317ATOM 6962 H21 LIG 1 5.734 25.962 -16.334 1.00 0.00 LIG
4318ATOM 6963 H22 LIG 1 3.841 21.916 -3.607 1.00 0.00 LIG
4319ATOM 6964 H23 LIG 1 5.048 23.155 -3.940 1.00 0.00 LIG
4320ATOM 6965 H24 LIG 1 7.050 25.976 -18.423 1.00 0.00 LIG
4321ATOM 6966 H25 LIG 1 6.282 24.428 -18.125 1.00 0.00 LIG
4322ATOM 6967 H26 LIG 1 6.415 21.639 -5.212 1.00 0.00 LIG
4323ATOM 6968 H27 LIG 1 5.093 20.489 -5.367 1.00 0.00 LIG
4324ATOM 6969 H28 LIG 1 8.420 23.475 -17.341 1.00 0.00 LIG
4325ATOM 6970 H29 LIG 1 9.195 25.059 -17.494 1.00 0.00 LIG
4326ATOM 6971 H30 LIG 1 6.545 19.569 -3.719 1.00 0.00 LIG
4327ATOM 6972 H31 LIG 1 5.119 20.191 -2.849 1.00 0.00 LIG
4328ATOM 6973 H32 LIG 1 8.662 25.051 -19.938 1.00 0.00 LIG
4329ATOM 6974 H33 LIG 1 7.901 23.461 -19.754 1.00 0.00 LIG
4330ATOM 6975 H34 LIG 1 9.644 23.645 -19.478 1.00 0.00 LIG
4331ATOM 6976 H35 LIG 1 7.743 21.286 -0.869 1.00 0.00 LIG
4332TER
4333REMARK Energy: -62.6368
4334REMARK SimpleFitness: -62.6368
4335REMARK FullFitness: -1965.6548
4336REMARK InterFull: -45.4068
4337REMARK IntraFull: -32.6961
4338REMARK solvFull: -2227.74
4339REMARK surfFull: 340.188
4340REMARK extraFull: 0.0
4341REMARK deltaGcompsolvpol: -2227.74
4342REMARK deltaGcompsolvnonpol: 340.188
4343REMARK deltaGprotsolvpol: -2238.93
4344REMARK deltaGprotsolvnonpol: 342.183
4345REMARK deltaGligsolvpol: -5.2526
4346REMARK deltaGligsolvnonpol: 7.79809
4347REMARK deltaGvdw: -45.4068
4348REMARK deltaGelec: 0.0
4349REMARK deltaG: -8.205628
4350REMARK Cluster: 8
4351REMARK ClusterRank: 0
4352ATOM 6921 O LIG 1 2.921 -15.158 -2.986 1.00 0.00 LIG
4353ATOM 6922 O1 LIG 1 0.779 -14.611 -3.481 1.00 0.00 LIG
4354ATOM 6923 C LIG 1 -3.105 -6.103 -2.276 1.00 0.00 LIG
4355ATOM 6924 C1 LIG 1 -2.486 -7.469 -2.118 1.00 0.00 LIG
4356ATOM 6925 C2 LIG 1 -4.333 -6.163 -3.159 1.00 0.00 LIG
4357ATOM 6926 C3 LIG 1 -1.842 -7.946 -3.399 1.00 0.00 LIG
4358ATOM 6927 C4 LIG 1 -5.211 -4.939 -2.999 1.00 0.00 LIG
4359ATOM 6928 C5 LIG 1 -1.438 -9.387 -3.234 1.00 0.00 LIG
4360ATOM 6929 C6 LIG 1 -4.646 -3.715 -3.687 1.00 0.00 LIG
4361ATOM 6930 C7 LIG 1 -0.233 -9.541 -2.325 1.00 0.00 LIG
4362ATOM 6931 C8 LIG 1 -3.743 -2.902 -2.783 1.00 0.00 LIG
4363ATOM 6932 C9 LIG 1 0.337 -10.939 -2.458 1.00 0.00 LIG
4364ATOM 6933 C10 LIG 1 -3.657 -1.512 -3.353 1.00 0.00 LIG
4365ATOM 6934 C11 LIG 1 1.660 -11.014 -1.735 1.00 0.00 LIG
4366ATOM 6935 C12 LIG 1 -2.739 -0.624 -2.563 1.00 0.00 LIG
4367ATOM 6936 C13 LIG 1 2.477 -12.202 -2.188 1.00 0.00 LIG
4368ATOM 6937 C14 LIG 1 -2.948 0.779 -3.073 1.00 0.00 LIG
4369ATOM 6938 C15 LIG 1 1.897 -13.502 -1.653 1.00 0.00 LIG
4370ATOM 6939 C16 LIG 1 -1.959 1.719 -2.442 1.00 0.00 LIG
4371ATOM 6940 C17 LIG 1 1.753 -14.514 -2.753 1.00 0.00 LIG
4372ATOM 6941 H LIG 1 -2.366 -5.416 -2.694 1.00 0.00 LIG
4373ATOM 6942 H1 LIG 1 -3.393 -5.727 -1.291 1.00 0.00 LIG
4374ATOM 6943 H2 LIG 1 -3.250 -8.182 -1.796 1.00 0.00 LIG
4375ATOM 6944 H3 LIG 1 -1.728 -7.426 -1.333 1.00 0.00 LIG
4376ATOM 6945 H4 LIG 1 -4.919 -7.044 -2.884 1.00 0.00 LIG
4377ATOM 6946 H5 LIG 1 -4.045 -6.277 -4.207 1.00 0.00 LIG
4378ATOM 6947 H6 LIG 1 -0.973 -7.330 -3.643 1.00 0.00 LIG
4379ATOM 6948 H7 LIG 1 -2.544 -7.877 -4.233 1.00 0.00 LIG
4380ATOM 6949 H8 LIG 1 -5.393 -4.729 -1.942 1.00 0.00 LIG
4381ATOM 6950 H9 LIG 1 -6.177 -5.166 -3.458 1.00 0.00 LIG
4382ATOM 6951 H10 LIG 1 -1.227 -9.818 -4.215 1.00 0.00 LIG
4383ATOM 6952 H11 LIG 1 -2.283 -9.929 -2.823 1.00 0.00 LIG
4384ATOM 6953 H12 LIG 1 -5.487 -3.083 -3.987 1.00 0.00 LIG
4385ATOM 6954 H13 LIG 1 -4.113 -3.997 -4.598 1.00 0.00 LIG
4386ATOM 6955 H14 LIG 1 -0.501 -9.340 -1.285 1.00 0.00 LIG
4387ATOM 6956 H15 LIG 1 0.529 -8.810 -2.609 1.00 0.00 LIG
4388ATOM 6957 H16 LIG 1 -2.746 -3.341 -2.726 1.00 0.00 LIG
4389ATOM 6958 H17 LIG 1 -4.146 -2.871 -1.770 1.00 0.00 LIG
4390ATOM 6959 H18 LIG 1 0.478 -11.187 -3.512 1.00 0.00 LIG
4391ATOM 6960 H19 LIG 1 -0.352 -11.677 -2.046 1.00 0.00 LIG
4392ATOM 6961 H20 LIG 1 -4.657 -1.071 -3.400 1.00 0.00 LIG
4393ATOM 6962 H21 LIG 1 -3.275 -1.568 -4.368 1.00 0.00 LIG
4394ATOM 6963 H22 LIG 1 1.479 -11.075 -0.660 1.00 0.00 LIG
4395ATOM 6964 H23 LIG 1 2.230 -10.102 -1.931 1.00 0.00 LIG
4396ATOM 6965 H24 LIG 1 -1.702 -0.936 -2.701 1.00 0.00 LIG
4397ATOM 6966 H25 LIG 1 -2.956 -0.682 -1.497 1.00 0.00 LIG
4398ATOM 6967 H26 LIG 1 3.491 -12.090 -1.797 1.00 0.00 LIG
4399ATOM 6968 H27 LIG 1 2.554 -12.191 -3.281 1.00 0.00 LIG
4400ATOM 6969 H28 LIG 1 -3.966 1.109 -2.854 1.00 0.00 LIG
4401ATOM 6970 H29 LIG 1 -2.836 0.788 -4.157 1.00 0.00 LIG
4402ATOM 6971 H30 LIG 1 0.911 -13.362 -1.203 1.00 0.00 LIG
4403ATOM 6972 H31 LIG 1 2.541 -13.914 -0.870 1.00 0.00 LIG
4404ATOM 6973 H32 LIG 1 -0.941 1.398 -2.675 1.00 0.00 LIG
4405ATOM 6974 H33 LIG 1 -2.077 1.729 -1.357 1.00 0.00 LIG
4406ATOM 6975 H34 LIG 1 -2.102 2.735 -2.819 1.00 0.00 LIG
4407ATOM 6976 H35 LIG 1 2.828 -15.714 -3.787 1.00 0.00 LIG
4408TER
4409REMARK Energy: -62.5175
4410REMARK SimpleFitness: -62.5175
4411REMARK FullFitness: -1965.591
4412REMARK InterFull: -45.068
4413REMARK IntraFull: -32.8669
4414REMARK solvFull: -2227.85
4415REMARK surfFull: 340.194
4416REMARK extraFull: 0.0
4417REMARK deltaGcompsolvpol: -2227.85
4418REMARK deltaGcompsolvnonpol: 340.194
4419REMARK deltaGprotsolvpol: -2238.93
4420REMARK deltaGprotsolvnonpol: 342.183
4421REMARK deltaGligsolvpol: -5.2559
4422REMARK deltaGligsolvnonpol: 7.80434
4423REMARK deltaGvdw: -45.068
4424REMARK deltaGelec: 0.0
4425REMARK deltaG: -8.180138
4426REMARK Cluster: 8
4427REMARK ClusterRank: 1
4428ATOM 6921 O LIG 1 2.643 -15.090 -3.140 1.00 0.00 LIG
4429ATOM 6922 O1 LIG 1 0.509 -14.371 -3.396 1.00 0.00 LIG
4430ATOM 6923 C LIG 1 -3.137 -6.102 -2.254 1.00 0.00 LIG
4431ATOM 6924 C1 LIG 1 -2.534 -7.478 -2.117 1.00 0.00 LIG
4432ATOM 6925 C2 LIG 1 -4.353 -6.134 -3.155 1.00 0.00 LIG
4433ATOM 6926 C3 LIG 1 -1.880 -7.935 -3.401 1.00 0.00 LIG
4434ATOM 6927 C4 LIG 1 -5.229 -4.911 -2.973 1.00 0.00 LIG
4435ATOM 6928 C5 LIG 1 -1.457 -9.372 -3.249 1.00 0.00 LIG
4436ATOM 6929 C6 LIG 1 -4.677 -3.682 -3.661 1.00 0.00 LIG
4437ATOM 6930 C7 LIG 1 -0.253 -9.517 -2.340 1.00 0.00 LIG
4438ATOM 6931 C8 LIG 1 -3.737 -2.886 -2.780 1.00 0.00 LIG
4439ATOM 6932 C9 LIG 1 0.326 -10.913 -2.462 1.00 0.00 LIG
4440ATOM 6933 C10 LIG 1 -3.652 -1.494 -3.346 1.00 0.00 LIG
4441ATOM 6934 C11 LIG 1 1.639 -10.969 -1.722 1.00 0.00 LIG
4442ATOM 6935 C12 LIG 1 -2.728 -0.606 -2.562 1.00 0.00 LIG
4443ATOM 6936 C13 LIG 1 2.480 -12.160 -2.122 1.00 0.00 LIG
4444ATOM 6937 C14 LIG 1 -2.949 0.798 -3.064 1.00 0.00 LIG
4445ATOM 6938 C15 LIG 1 1.871 -13.460 -1.621 1.00 0.00 LIG
4446ATOM 6939 C16 LIG 1 -1.960 1.740 -2.437 1.00 0.00 LIG
4447ATOM 6940 C17 LIG 1 1.552 -14.382 -2.763 1.00 0.00 LIG
4448ATOM 6941 H LIG 1 -2.386 -5.414 -2.648 1.00 0.00 LIG
4449ATOM 6942 H1 LIG 1 -3.435 -5.744 -1.265 1.00 0.00 LIG
4450ATOM 6943 H2 LIG 1 -3.308 -8.190 -1.818 1.00 0.00 LIG
4451ATOM 6944 H3 LIG 1 -1.786 -7.457 -1.323 1.00 0.00 LIG
4452ATOM 6945 H4 LIG 1 -4.945 -7.020 -2.910 1.00 0.00 LIG
4453ATOM 6946 H5 LIG 1 -4.052 -6.222 -4.202 1.00 0.00 LIG
4454ATOM 6947 H6 LIG 1 -1.019 -7.307 -3.638 1.00 0.00 LIG
4455ATOM 6948 H7 LIG 1 -2.582 -7.867 -4.235 1.00 0.00 LIG
4456ATOM 6949 H8 LIG 1 -5.396 -4.708 -1.912 1.00 0.00 LIG
4457ATOM 6950 H9 LIG 1 -6.201 -5.135 -3.418 1.00 0.00 LIG
4458ATOM 6951 H10 LIG 1 -1.240 -9.793 -4.233 1.00 0.00 LIG
4459ATOM 6952 H11 LIG 1 -2.294 -9.929 -2.841 1.00 0.00 LIG
4460ATOM 6953 H12 LIG 1 -5.522 -3.040 -3.923 1.00 0.00 LIG
4461ATOM 6954 H13 LIG 1 -4.179 -3.955 -4.595 1.00 0.00 LIG
4462ATOM 6955 H14 LIG 1 -0.522 -9.313 -1.301 1.00 0.00 LIG
4463ATOM 6956 H15 LIG 1 0.505 -8.782 -2.626 1.00 0.00 LIG
4464ATOM 6957 H16 LIG 1 -2.744 -3.339 -2.756 1.00 0.00 LIG
4465ATOM 6958 H17 LIG 1 -4.108 -2.856 -1.755 1.00 0.00 LIG
4466ATOM 6959 H18 LIG 1 0.480 -11.167 -3.512 1.00 0.00 LIG
4467ATOM 6960 H19 LIG 1 -0.364 -11.650 -2.050 1.00 0.00 LIG
4468ATOM 6961 H20 LIG 1 -4.651 -1.052 -3.384 1.00 0.00 LIG
4469ATOM 6962 H21 LIG 1 -3.278 -1.548 -4.365 1.00 0.00 LIG
4470ATOM 6963 H22 LIG 1 1.437 -11.004 -0.650 1.00 0.00 LIG
4471ATOM 6964 H23 LIG 1 2.207 -10.057 -1.926 1.00 0.00 LIG
4472ATOM 6965 H24 LIG 1 -1.692 -0.914 -2.711 1.00 0.00 LIG
4473ATOM 6966 H25 LIG 1 -2.934 -0.669 -1.494 1.00 0.00 LIG
4474ATOM 6967 H26 LIG 1 3.465 -12.043 -1.662 1.00 0.00 LIG
4475ATOM 6968 H27 LIG 1 2.629 -12.152 -3.207 1.00 0.00 LIG
4476ATOM 6969 H28 LIG 1 -3.965 1.122 -2.833 1.00 0.00 LIG
4477ATOM 6970 H29 LIG 1 -2.849 0.814 -4.149 1.00 0.00 LIG
4478ATOM 6971 H30 LIG 1 0.951 -13.295 -1.055 1.00 0.00 LIG
4479ATOM 6972 H31 LIG 1 2.565 -13.967 -0.944 1.00 0.00 LIG
4480ATOM 6973 H32 LIG 1 -0.942 1.416 -2.666 1.00 0.00 LIG
4481ATOM 6974 H33 LIG 1 -2.079 1.754 -1.352 1.00 0.00 LIG
4482ATOM 6975 H34 LIG 1 -2.101 2.755 -2.816 1.00 0.00 LIG
4483ATOM 6976 H35 LIG 1 2.438 -15.598 -3.953 1.00 0.00 LIG
4484TER
4485REMARK Energy: -61.5138
4486REMARK SimpleFitness: -61.5138
4487REMARK FullFitness: -1963.5057
4488REMARK InterFull: -49.6115
4489REMARK IntraFull: -29.2914
4490REMARK solvFull: -2224.88
4491REMARK surfFull: 340.277
4492REMARK extraFull: 0.0
4493REMARK deltaGcompsolvpol: -2224.88
4494REMARK deltaGcompsolvnonpol: 340.277
4495REMARK deltaGprotsolvpol: -2238.93
4496REMARK deltaGprotsolvnonpol: 342.183
4497REMARK deltaGligsolvpol: -5.42273
4498REMARK deltaGligsolvnonpol: 7.99944
4499REMARK deltaGvdw: -49.6115
4500REMARK deltaGelec: 0.0
4501REMARK deltaG: -8.428569
4502REMARK Cluster: 8
4503REMARK ClusterRank: 2
4504ATOM 6921 O LIG 1 2.714 -14.384 -1.532 1.00 0.00 LIG
4505ATOM 6922 O1 LIG 1 1.183 -14.986 -3.090 1.00 0.00 LIG
4506ATOM 6923 C LIG 1 -3.576 -7.241 -2.176 1.00 0.00 LIG
4507ATOM 6924 C1 LIG 1 -2.058 -7.210 -2.237 1.00 0.00 LIG
4508ATOM 6925 C2 LIG 1 -4.265 -6.339 -3.197 1.00 0.00 LIG
4509ATOM 6926 C3 LIG 1 -1.520 -7.925 -3.458 1.00 0.00 LIG
4510ATOM 6927 C4 LIG 1 -3.785 -4.900 -3.224 1.00 0.00 LIG
4511ATOM 6928 C5 LIG 1 -1.382 -9.405 -3.185 1.00 0.00 LIG
4512ATOM 6929 C6 LIG 1 -3.967 -4.194 -1.897 1.00 0.00 LIG
4513ATOM 6930 C7 LIG 1 -0.159 -9.681 -2.328 1.00 0.00 LIG
4514ATOM 6931 C8 LIG 1 -3.017 -3.024 -1.803 1.00 0.00 LIG
4515ATOM 6932 C9 LIG 1 0.331 -11.098 -2.548 1.00 0.00 LIG
4516ATOM 6933 C10 LIG 1 -3.379 -1.918 -2.771 1.00 0.00 LIG
4517ATOM 6934 C11 LIG 1 1.608 -11.324 -1.769 1.00 0.00 LIG
4518ATOM 6935 C12 LIG 1 -2.557 -0.704 -2.414 1.00 0.00 LIG
4519ATOM 6936 C13 LIG 1 2.784 -11.786 -2.617 1.00 0.00 LIG
4520ATOM 6937 C14 LIG 1 -3.019 0.510 -3.174 1.00 0.00 LIG
4521ATOM 6938 C15 LIG 1 2.526 -13.028 -3.463 1.00 0.00 LIG
4522ATOM 6939 C16 LIG 1 -2.225 1.701 -2.689 1.00 0.00 LIG
4523ATOM 6940 C17 LIG 1 2.005 -14.190 -2.668 1.00 0.00 LIG
4524ATOM 6941 H LIG 1 -3.880 -6.944 -1.171 1.00 0.00 LIG
4525ATOM 6942 H1 LIG 1 -3.931 -8.266 -2.312 1.00 0.00 LIG
4526ATOM 6943 H2 LIG 1 -1.660 -7.672 -1.332 1.00 0.00 LIG
4527ATOM 6944 H3 LIG 1 -1.701 -6.180 -2.230 1.00 0.00 LIG
4528ATOM 6945 H4 LIG 1 -5.342 -6.355 -3.012 1.00 0.00 LIG
4529ATOM 6946 H5 LIG 1 -4.108 -6.748 -4.195 1.00 0.00 LIG
4530ATOM 6947 H6 LIG 1 -0.539 -7.518 -3.717 1.00 0.00 LIG
4531ATOM 6948 H7 LIG 1 -2.175 -7.766 -4.318 1.00 0.00 LIG
4532ATOM 6949 H8 LIG 1 -4.333 -4.358 -3.999 1.00 0.00 LIG
4533ATOM 6950 H9 LIG 1 -2.735 -4.869 -3.517 1.00 0.00 LIG
4534ATOM 6951 H10 LIG 1 -1.289 -9.934 -4.137 1.00 0.00 LIG
4535ATOM 6952 H11 LIG 1 -2.279 -9.775 -2.691 1.00 0.00 LIG
4536ATOM 6953 H12 LIG 1 -3.755 -4.858 -1.059 1.00 0.00 LIG
4537ATOM 6954 H13 LIG 1 -5.003 -3.859 -1.792 1.00 0.00 LIG
4538ATOM 6955 H14 LIG 1 -0.386 -9.513 -1.273 1.00 0.00 LIG
4539ATOM 6956 H15 LIG 1 0.642 -8.987 -2.596 1.00 0.00 LIG
4540ATOM 6957 H16 LIG 1 -1.994 -3.360 -1.986 1.00 0.00 LIG
4541ATOM 6958 H17 LIG 1 -3.043 -2.635 -0.782 1.00 0.00 LIG
4542ATOM 6959 H18 LIG 1 0.479 -11.266 -3.615 1.00 0.00 LIG
4543ATOM 6960 H19 LIG 1 -0.417 -11.816 -2.211 1.00 0.00 LIG
4544ATOM 6961 H20 LIG 1 -4.442 -1.687 -2.699 1.00 0.00 LIG
4545ATOM 6962 H21 LIG 1 -3.186 -2.213 -3.804 1.00 0.00 LIG
4546ATOM 6963 H22 LIG 1 1.419 -12.046 -0.970 1.00 0.00 LIG
4547ATOM 6964 H23 LIG 1 1.894 -10.391 -1.289 1.00 0.00 LIG
4548ATOM 6965 H24 LIG 1 -1.503 -0.898 -2.618 1.00 0.00 LIG
4549ATOM 6966 H25 LIG 1 -2.633 -0.506 -1.343 1.00 0.00 LIG
4550ATOM 6967 H26 LIG 1 3.632 -11.965 -1.950 1.00 0.00 LIG
4551ATOM 6968 H27 LIG 1 3.083 -10.973 -3.281 1.00 0.00 LIG
4552ATOM 6969 H28 LIG 1 -4.084 0.678 -3.001 1.00 0.00 LIG
4553ATOM 6970 H29 LIG 1 -2.874 0.360 -4.246 1.00 0.00 LIG
4554ATOM 6971 H30 LIG 1 3.448 -13.342 -3.961 1.00 0.00 LIG
4555ATOM 6972 H31 LIG 1 1.790 -12.808 -4.240 1.00 0.00 LIG
4556ATOM 6973 H32 LIG 1 -1.167 1.567 -2.924 1.00 0.00 LIG
4557ATOM 6974 H33 LIG 1 -2.313 1.813 -1.607 1.00 0.00 LIG
4558ATOM 6975 H34 LIG 1 -2.578 2.618 -3.168 1.00 0.00 LIG
4559ATOM 6976 H35 LIG 1 2.353 -15.145 -1.023 1.00 0.00 LIG
4560TER
4561REMARK Energy: -56.3058
4562REMARK SimpleFitness: -56.3058
4563REMARK FullFitness: -1960.1812
4564REMARK InterFull: -45.237
4565REMARK IntraFull: -26.1272
4566REMARK solvFull: -2229.13
4567REMARK surfFull: 340.313
4568REMARK extraFull: 0.0
4569REMARK deltaGcompsolvpol: -2229.13
4570REMARK deltaGcompsolvnonpol: 340.313
4571REMARK deltaGprotsolvpol: -2238.93
4572REMARK deltaGprotsolvnonpol: 342.183
4573REMARK deltaGligsolvpol: -5.27713
4574REMARK deltaGligsolvnonpol: 7.9375
4575REMARK deltaGvdw: -45.237
4576REMARK deltaGelec: 0.0
4577REMARK deltaG: -8.274488
4578REMARK Cluster: 8
4579REMARK ClusterRank: 3
4580ATOM 6921 O LIG 1 1.198 -14.917 -3.872 1.00 0.00 LIG
4581ATOM 6922 O1 LIG 1 2.893 -15.312 -2.421 1.00 0.00 LIG
4582ATOM 6923 C LIG 1 -3.334 -6.927 -2.022 1.00 0.00 LIG
4583ATOM 6924 C1 LIG 1 -3.064 -8.377 -2.371 1.00 0.00 LIG
4584ATOM 6925 C2 LIG 1 -4.128 -6.241 -3.116 1.00 0.00 LIG
4585ATOM 6926 C3 LIG 1 -1.906 -8.547 -3.343 1.00 0.00 LIG
4586ATOM 6927 C4 LIG 1 -3.686 -4.807 -3.297 1.00 0.00 LIG
4587ATOM 6928 C5 LIG 1 -0.561 -8.173 -2.733 1.00 0.00 LIG
4588ATOM 6929 C6 LIG 1 -3.901 -3.951 -2.064 1.00 0.00 LIG
4589ATOM 6930 C7 LIG 1 -0.018 -9.154 -1.712 1.00 0.00 LIG
4590ATOM 6931 C8 LIG 1 -3.162 -2.635 -2.204 1.00 0.00 LIG
4591ATOM 6932 C9 LIG 1 0.248 -10.544 -2.269 1.00 0.00 LIG
4592ATOM 6933 C10 LIG 1 -3.803 -1.753 -3.265 1.00 0.00 LIG
4593ATOM 6934 C11 LIG 1 1.699 -10.923 -2.059 1.00 0.00 LIG
4594ATOM 6935 C12 LIG 1 -3.104 -0.427 -3.532 1.00 0.00 LIG
4595ATOM 6936 C13 LIG 1 2.053 -12.212 -2.769 1.00 0.00 LIG
4596ATOM 6937 C14 LIG 1 -2.379 0.147 -2.334 1.00 0.00 LIG
4597ATOM 6938 C15 LIG 1 1.438 -13.413 -2.073 1.00 0.00 LIG
4598ATOM 6939 C16 LIG 1 -2.105 1.618 -2.522 1.00 0.00 LIG
4599ATOM 6940 C17 LIG 1 1.902 -14.674 -2.742 1.00 0.00 LIG
4600ATOM 6941 H LIG 1 -2.407 -6.387 -1.831 1.00 0.00 LIG
4601ATOM 6942 H1 LIG 1 -3.910 -6.889 -1.096 1.00 0.00 LIG
4602ATOM 6943 H2 LIG 1 -3.972 -8.793 -2.813 1.00 0.00 LIG
4603ATOM 6944 H3 LIG 1 -2.861 -8.947 -1.464 1.00 0.00 LIG
4604ATOM 6945 H4 LIG 1 -5.195 -6.281 -2.882 1.00 0.00 LIG
4605ATOM 6946 H5 LIG 1 -3.982 -6.758 -4.065 1.00 0.00 LIG
4606ATOM 6947 H6 LIG 1 -2.078 -7.914 -4.218 1.00 0.00 LIG
4607ATOM 6948 H7 LIG 1 -1.887 -9.578 -3.703 1.00 0.00 LIG
4608ATOM 6949 H8 LIG 1 -4.224 -4.382 -4.148 1.00 0.00 LIG
4609ATOM 6950 H9 LIG 1 -2.627 -4.801 -3.550 1.00 0.00 LIG
4610ATOM 6951 H10 LIG 1 -0.648 -7.211 -2.239 1.00 0.00 LIG
4611ATOM 6952 H11 LIG 1 0.175 -8.031 -3.523 1.00 0.00 LIG
4612ATOM 6953 H12 LIG 1 -3.526 -4.453 -1.170 1.00 0.00 LIG
4613ATOM 6954 H13 LIG 1 -4.970 -3.775 -1.914 1.00 0.00 LIG
4614ATOM 6955 H14 LIG 1 -0.729 -9.218 -0.892 1.00 0.00 LIG
4615ATOM 6956 H15 LIG 1 0.905 -8.743 -1.292 1.00 0.00 LIG
4616ATOM 6957 H16 LIG 1 -2.118 -2.829 -2.441 1.00 0.00 LIG
4617ATOM 6958 H17 LIG 1 -3.173 -2.139 -1.233 1.00 0.00 LIG
4618ATOM 6959 H18 LIG 1 -0.001 -10.605 -3.329 1.00 0.00 LIG
4619ATOM 6960 H19 LIG 1 -0.386 -11.266 -1.751 1.00 0.00 LIG
4620ATOM 6961 H20 LIG 1 -4.835 -1.556 -2.978 1.00 0.00 LIG
4621ATOM 6962 H21 LIG 1 -3.864 -2.292 -4.208 1.00 0.00 LIG
4622ATOM 6963 H22 LIG 1 1.901 -11.027 -0.991 1.00 0.00 LIG
4623ATOM 6964 H23 LIG 1 2.336 -10.122 -2.441 1.00 0.00 LIG
4624ATOM 6965 H24 LIG 1 -3.847 0.288 -3.893 1.00 0.00 LIG
4625ATOM 6966 H25 LIG 1 -2.390 -0.558 -4.346 1.00 0.00 LIG
4626ATOM 6967 H26 LIG 1 3.142 -12.318 -2.785 1.00 0.00 LIG
4627ATOM 6968 H27 LIG 1 1.724 -12.165 -3.811 1.00 0.00 LIG
4628ATOM 6969 H28 LIG 1 -1.437 -0.380 -2.174 1.00 0.00 LIG
4629ATOM 6970 H29 LIG 1 -2.981 0.022 -1.442 1.00 0.00 LIG
4630ATOM 6971 H30 LIG 1 0.345 -13.380 -2.084 1.00 0.00 LIG
4631ATOM 6972 H31 LIG 1 1.747 -13.456 -1.025 1.00 0.00 LIG
4632ATOM 6973 H32 LIG 1 -2.986 2.135 -2.911 1.00 0.00 LIG
4633ATOM 6974 H33 LIG 1 -1.274 1.760 -3.212 1.00 0.00 LIG
4634ATOM 6975 H34 LIG 1 -1.828 2.077 -1.570 1.00 0.00 LIG
4635ATOM 6976 H35 LIG 1 1.591 -15.678 -4.349 1.00 0.00 LIG
4636TER
4637REMARK Energy: -65.6014
4638REMARK SimpleFitness: -65.6014
4639REMARK FullFitness: -1965.6394
4640REMARK InterFull: -51.0957
4641REMARK IntraFull: -34.9127
4642REMARK solvFull: -2220.56
4643REMARK surfFull: 340.929
4644REMARK extraFull: 0.0
4645REMARK deltaGcompsolvpol: -2220.56
4646REMARK deltaGcompsolvnonpol: 340.929
4647REMARK deltaGprotsolvpol: -2238.93
4648REMARK deltaGprotsolvnonpol: 342.183
4649REMARK deltaGligsolvpol: -5.32342
4650REMARK deltaGligsolvnonpol: 8.1022
4651REMARK deltaGvdw: -51.0957
4652REMARK deltaGelec: 0.0
4653REMARK deltaG: -8.258723
4654REMARK Cluster: 9
4655REMARK ClusterRank: 0
4656ATOM 6921 O LIG 1 -3.494 -7.502 -1.817 1.00 0.00 LIG
4657ATOM 6922 O1 LIG 1 -2.989 -7.069 -3.991 1.00 0.00 LIG
4658ATOM 6923 C LIG 1 2.291 -14.033 -5.577 1.00 0.00 LIG
4659ATOM 6924 C1 LIG 1 1.666 -13.824 -4.209 1.00 0.00 LIG
4660ATOM 6925 C2 LIG 1 3.354 -15.122 -5.625 1.00 0.00 LIG
4661ATOM 6926 C3 LIG 1 2.689 -13.331 -3.203 1.00 0.00 LIG
4662ATOM 6927 C4 LIG 1 2.864 -16.493 -5.189 1.00 0.00 LIG
4663ATOM 6928 C5 LIG 1 2.064 -13.062 -1.847 1.00 0.00 LIG
4664ATOM 6929 C6 LIG 1 1.788 -17.031 -6.117 1.00 0.00 LIG
4665ATOM 6930 C7 LIG 1 1.807 -11.584 -1.620 1.00 0.00 LIG
4666ATOM 6931 C8 LIG 1 1.255 -18.372 -5.642 1.00 0.00 LIG
4667ATOM 6932 C9 LIG 1 0.505 -11.129 -2.236 1.00 0.00 LIG
4668ATOM 6933 C10 LIG 1 2.286 -19.489 -5.633 1.00 0.00 LIG
4669ATOM 6934 C11 LIG 1 0.289 -9.652 -1.989 1.00 0.00 LIG
4670ATOM 6935 C12 LIG 1 2.782 -19.807 -7.028 1.00 0.00 LIG
4671ATOM 6936 C13 LIG 1 -1.101 -9.271 -2.447 1.00 0.00 LIG
4672ATOM 6937 C14 LIG 1 3.735 -20.978 -6.968 1.00 0.00 LIG
4673ATOM 6938 C15 LIG 1 -1.246 -7.768 -2.471 1.00 0.00 LIG
4674ATOM 6939 C16 LIG 1 4.229 -21.302 -8.358 1.00 0.00 LIG
4675ATOM 6940 C17 LIG 1 -2.642 -7.376 -2.861 1.00 0.00 LIG
4676ATOM 6941 H LIG 1 2.741 -13.092 -5.907 1.00 0.00 LIG
4677ATOM 6942 H1 LIG 1 1.499 -14.266 -6.291 1.00 0.00 LIG
4678ATOM 6943 H2 LIG 1 1.200 -14.744 -3.847 1.00 0.00 LIG
4679ATOM 6944 H3 LIG 1 0.866 -13.090 -4.310 1.00 0.00 LIG
4680ATOM 6945 H4 LIG 1 4.205 -14.836 -5.002 1.00 0.00 LIG
4681ATOM 6946 H5 LIG 1 3.730 -15.193 -6.649 1.00 0.00 LIG
4682ATOM 6947 H6 LIG 1 3.193 -12.437 -3.581 1.00 0.00 LIG
4683ATOM 6948 H7 LIG 1 3.452 -14.103 -3.073 1.00 0.00 LIG
4684ATOM 6949 H8 LIG 1 2.492 -16.465 -4.162 1.00 0.00 LIG
4685ATOM 6950 H9 LIG 1 3.722 -17.169 -5.192 1.00 0.00 LIG
4686ATOM 6951 H10 LIG 1 2.772 -13.393 -1.083 1.00 0.00 LIG
4687ATOM 6952 H11 LIG 1 1.145 -13.641 -1.716 1.00 0.00 LIG
4688ATOM 6953 H12 LIG 1 2.180 -17.101 -7.135 1.00 0.00 LIG
4689ATOM 6954 H13 LIG 1 0.947 -16.335 -6.152 1.00 0.00 LIG
4690ATOM 6955 H14 LIG 1 2.639 -10.985 -2.000 1.00 0.00 LIG
4691ATOM 6956 H15 LIG 1 1.743 -11.412 -0.544 1.00 0.00 LIG
4692ATOM 6957 H16 LIG 1 0.421 -18.667 -6.285 1.00 0.00 LIG
4693ATOM 6958 H17 LIG 1 0.855 -18.255 -4.631 1.00 0.00 LIG
4694ATOM 6959 H18 LIG 1 -0.313 -11.705 -1.801 1.00 0.00 LIG
4695ATOM 6960 H19 LIG 1 0.499 -11.311 -3.312 1.00 0.00 LIG
4696ATOM 6961 H20 LIG 1 1.825 -20.386 -5.211 1.00 0.00 LIG
4697ATOM 6962 H21 LIG 1 3.130 -19.238 -4.986 1.00 0.00 LIG
4698ATOM 6963 H22 LIG 1 1.038 -9.075 -2.536 1.00 0.00 LIG
4699ATOM 6964 H23 LIG 1 0.408 -9.419 -0.928 1.00 0.00 LIG
4700ATOM 6965 H24 LIG 1 3.296 -18.947 -7.462 1.00 0.00 LIG
4701ATOM 6966 H25 LIG 1 1.936 -20.048 -7.678 1.00 0.00 LIG
4702ATOM 6967 H26 LIG 1 -1.839 -9.708 -1.769 1.00 0.00 LIG
4703ATOM 6968 H27 LIG 1 -1.297 -9.681 -3.442 1.00 0.00 LIG
4704ATOM 6969 H28 LIG 1 3.228 -21.849 -6.543 1.00 0.00 LIG
4705ATOM 6970 H29 LIG 1 4.581 -20.736 -6.320 1.00 0.00 LIG
4706ATOM 6971 H30 LIG 1 -0.560 -7.335 -3.203 1.00 0.00 LIG
4707ATOM 6972 H31 LIG 1 -1.003 -7.330 -1.498 1.00 0.00 LIG
4708ATOM 6973 H32 LIG 1 4.750 -20.443 -8.789 1.00 0.00 LIG
4709ATOM 6974 H33 LIG 1 3.391 -21.558 -9.011 1.00 0.00 LIG
4710ATOM 6975 H34 LIG 1 4.920 -22.149 -8.329 1.00 0.00 LIG
4711ATOM 6976 H35 LIG 1 -4.406 -7.247 -2.076 1.00 0.00 LIG
4712TER
4713REMARK Energy: -65.1619
4714REMARK SimpleFitness: -65.1619
4715REMARK FullFitness: -1965.1122
4716REMARK InterFull: -50.756
4717REMARK IntraFull: -34.8601
4718REMARK solvFull: -2220.43
4719REMARK surfFull: 340.934
4720REMARK extraFull: 0.0
4721REMARK deltaGcompsolvpol: -2220.43
4722REMARK deltaGcompsolvnonpol: 340.934
4723REMARK deltaGprotsolvpol: -2238.93
4724REMARK deltaGprotsolvnonpol: 342.183
4725REMARK deltaGligsolvpol: -5.3244
4726REMARK deltaGligsolvnonpol: 8.08452
4727REMARK deltaGvdw: -50.756
4728REMARK deltaGelec: 0.0
4729REMARK deltaG: -8.216418
4730REMARK Cluster: 9
4731REMARK ClusterRank: 1
4732ATOM 6921 O LIG 1 -3.526 -7.518 -1.814 1.00 0.00 LIG
4733ATOM 6922 O1 LIG 1 -3.032 -7.039 -3.981 1.00 0.00 LIG
4734ATOM 6923 C LIG 1 2.350 -14.117 -5.571 1.00 0.00 LIG
4735ATOM 6924 C1 LIG 1 1.703 -13.817 -4.228 1.00 0.00 LIG
4736ATOM 6925 C2 LIG 1 3.358 -15.259 -5.540 1.00 0.00 LIG
4737ATOM 6926 C3 LIG 1 2.713 -13.283 -3.232 1.00 0.00 LIG
4738ATOM 6927 C4 LIG 1 2.786 -16.595 -5.097 1.00 0.00 LIG
4739ATOM 6928 C5 LIG 1 2.082 -13.023 -1.876 1.00 0.00 LIG
4740ATOM 6929 C6 LIG 1 1.747 -17.114 -6.076 1.00 0.00 LIG
4741ATOM 6930 C7 LIG 1 1.805 -11.549 -1.645 1.00 0.00 LIG
4742ATOM 6931 C8 LIG 1 1.142 -18.430 -5.616 1.00 0.00 LIG
4743ATOM 6932 C9 LIG 1 0.492 -11.113 -2.254 1.00 0.00 LIG
4744ATOM 6933 C10 LIG 1 2.125 -19.588 -5.548 1.00 0.00 LIG
4745ATOM 6934 C11 LIG 1 0.264 -9.637 -2.006 1.00 0.00 LIG
4746ATOM 6935 C12 LIG 1 2.728 -19.901 -6.901 1.00 0.00 LIG
4747ATOM 6936 C13 LIG 1 -1.126 -9.261 -2.467 1.00 0.00 LIG
4748ATOM 6937 C14 LIG 1 3.544 -21.170 -6.807 1.00 0.00 LIG
4749ATOM 6938 C15 LIG 1 -1.280 -7.758 -2.482 1.00 0.00 LIG
4750ATOM 6939 C16 LIG 1 4.181 -21.464 -8.145 1.00 0.00 LIG
4751ATOM 6940 C17 LIG 1 -2.680 -7.372 -2.860 1.00 0.00 LIG
4752ATOM 6941 H LIG 1 2.855 -13.216 -5.929 1.00 0.00 LIG
4753ATOM 6942 H1 LIG 1 1.565 -14.341 -6.297 1.00 0.00 LIG
4754ATOM 6943 H2 LIG 1 1.214 -14.706 -3.823 1.00 0.00 LIG
4755ATOM 6944 H3 LIG 1 0.919 -13.072 -4.383 1.00 0.00 LIG
4756ATOM 6945 H4 LIG 1 4.192 -14.998 -4.884 1.00 0.00 LIG
4757ATOM 6946 H5 LIG 1 3.777 -15.376 -6.543 1.00 0.00 LIG
4758ATOM 6947 H6 LIG 1 3.187 -12.378 -3.621 1.00 0.00 LIG
4759ATOM 6948 H7 LIG 1 3.499 -14.029 -3.094 1.00 0.00 LIG
4760ATOM 6949 H8 LIG 1 2.351 -16.522 -4.097 1.00 0.00 LIG
4761ATOM 6950 H9 LIG 1 3.612 -17.307 -5.031 1.00 0.00 LIG
4762ATOM 6951 H10 LIG 1 2.796 -13.346 -1.113 1.00 0.00 LIG
4763ATOM 6952 H11 LIG 1 1.172 -13.614 -1.743 1.00 0.00 LIG
4764ATOM 6953 H12 LIG 1 2.194 -17.214 -7.068 1.00 0.00 LIG
4765ATOM 6954 H13 LIG 1 0.934 -16.391 -6.170 1.00 0.00 LIG
4766ATOM 6955 H14 LIG 1 2.626 -10.937 -2.029 1.00 0.00 LIG
4767ATOM 6956 H15 LIG 1 1.744 -11.377 -0.569 1.00 0.00 LIG
4768ATOM 6957 H16 LIG 1 0.330 -18.699 -6.297 1.00 0.00 LIG
4769ATOM 6958 H17 LIG 1 0.697 -18.289 -4.628 1.00 0.00 LIG
4770ATOM 6959 H18 LIG 1 -0.316 -11.695 -1.806 1.00 0.00 LIG
4771ATOM 6960 H19 LIG 1 0.480 -11.302 -3.328 1.00 0.00 LIG
4772ATOM 6961 H20 LIG 1 1.595 -20.472 -5.184 1.00 0.00 LIG
4773ATOM 6962 H21 LIG 1 2.919 -19.381 -4.826 1.00 0.00 LIG
4774ATOM 6963 H22 LIG 1 1.012 -9.053 -2.548 1.00 0.00 LIG
4775ATOM 6964 H23 LIG 1 0.378 -9.403 -0.944 1.00 0.00 LIG
4776ATOM 6965 H24 LIG 1 3.370 -19.083 -7.235 1.00 0.00 LIG
4777ATOM 6966 H25 LIG 1 1.937 -20.025 -7.645 1.00 0.00 LIG
4778ATOM 6967 H26 LIG 1 -1.863 -9.706 -1.793 1.00 0.00 LIG
4779ATOM 6968 H27 LIG 1 -1.314 -9.667 -3.466 1.00 0.00 LIG
4780ATOM 6969 H28 LIG 1 2.900 -22.003 -6.513 1.00 0.00 LIG
4781ATOM 6970 H29 LIG 1 4.318 -21.060 -6.043 1.00 0.00 LIG
4782ATOM 6971 H30 LIG 1 -0.601 -7.317 -3.215 1.00 0.00 LIG
4783ATOM 6972 H31 LIG 1 -1.033 -7.324 -1.509 1.00 0.00 LIG
4784ATOM 6973 H32 LIG 1 4.860 -20.656 -8.429 1.00 0.00 LIG
4785ATOM 6974 H33 LIG 1 3.416 -21.559 -8.919 1.00 0.00 LIG
4786ATOM 6975 H34 LIG 1 4.748 -22.397 -8.099 1.00 0.00 LIG
4787ATOM 6976 H35 LIG 1 -4.439 -7.255 -2.060 1.00 0.00 LIG
4788TER
4789REMARK Energy: -66.615
4790REMARK SimpleFitness: -66.615
4791REMARK FullFitness: -1964.7219
4792REMARK InterFull: -48.7329
4793REMARK IntraFull: -34.6781
4794REMARK solvFull: -2221.99
4795REMARK surfFull: 340.679
4796REMARK extraFull: 0.0
4797REMARK deltaGcompsolvpol: -2221.99
4798REMARK deltaGcompsolvnonpol: 340.679
4799REMARK deltaGprotsolvpol: -2238.93
4800REMARK deltaGprotsolvnonpol: 342.183
4801REMARK deltaGligsolvpol: -5.2417
4802REMARK deltaGligsolvnonpol: 8.03972
4803REMARK deltaGvdw: -48.7329
4804REMARK deltaGelec: 0.0
4805REMARK deltaG: -8.145454
4806REMARK Cluster: 9
4807REMARK ClusterRank: 2
4808ATOM 6921 O LIG 1 -4.668 -6.741 -2.785 1.00 0.00 LIG
4809ATOM 6922 O1 LIG 1 -3.762 -8.328 -1.453 1.00 0.00 LIG
4810ATOM 6923 C LIG 1 3.659 -13.692 -4.364 1.00 0.00 LIG
4811ATOM 6924 C1 LIG 1 3.301 -12.458 -3.567 1.00 0.00 LIG
4812ATOM 6925 C2 LIG 1 2.774 -13.790 -5.591 1.00 0.00 LIG
4813ATOM 6926 C3 LIG 1 2.416 -12.834 -2.394 1.00 0.00 LIG
4814ATOM 6927 C4 LIG 1 2.666 -15.229 -6.042 1.00 0.00 LIG
4815ATOM 6928 C5 LIG 1 1.927 -11.581 -1.701 1.00 0.00 LIG
4816ATOM 6929 C6 LIG 1 1.544 -15.899 -5.273 1.00 0.00 LIG
4817ATOM 6930 C7 LIG 1 0.611 -11.151 -2.306 1.00 0.00 LIG
4818ATOM 6931 C8 LIG 1 1.476 -17.384 -5.550 1.00 0.00 LIG
4819ATOM 6932 C9 LIG 1 0.336 -9.695 -2.006 1.00 0.00 LIG
4820ATOM 6933 C10 LIG 1 2.598 -18.108 -4.832 1.00 0.00 LIG
4821ATOM 6934 C11 LIG 1 -1.018 -9.329 -2.568 1.00 0.00 LIG
4822ATOM 6935 C12 LIG 1 2.370 -19.605 -4.828 1.00 0.00 LIG
4823ATOM 6936 C13 LIG 1 -1.186 -7.830 -2.603 1.00 0.00 LIG
4824ATOM 6937 C14 LIG 1 1.336 -19.990 -3.789 1.00 0.00 LIG
4825ATOM 6938 C15 LIG 1 -2.474 -7.436 -3.305 1.00 0.00 LIG
4826ATOM 6939 C16 LIG 1 1.180 -21.491 -3.758 1.00 0.00 LIG
4827ATOM 6940 C17 LIG 1 -3.661 -7.553 -2.389 1.00 0.00 LIG
4828ATOM 6941 H LIG 1 3.567 -14.582 -3.735 1.00 0.00 LIG
4829ATOM 6942 H1 LIG 1 4.700 -13.631 -4.692 1.00 0.00 LIG
4830ATOM 6943 H2 LIG 1 2.808 -11.726 -4.208 1.00 0.00 LIG
4831ATOM 6944 H3 LIG 1 4.212 -11.993 -3.182 1.00 0.00 LIG
4832ATOM 6945 H4 LIG 1 3.210 -13.182 -6.388 1.00 0.00 LIG
4833ATOM 6946 H5 LIG 1 1.776 -13.393 -5.381 1.00 0.00 LIG
4834ATOM 6947 H6 LIG 1 2.999 -13.436 -1.692 1.00 0.00 LIG
4835ATOM 6948 H7 LIG 1 1.570 -13.442 -2.726 1.00 0.00 LIG
4836ATOM 6949 H8 LIG 1 3.620 -15.739 -5.891 1.00 0.00 LIG
4837ATOM 6950 H9 LIG 1 2.433 -15.265 -7.109 1.00 0.00 LIG
4838ATOM 6951 H10 LIG 1 2.671 -10.786 -1.791 1.00 0.00 LIG
4839ATOM 6952 H11 LIG 1 1.774 -11.780 -0.637 1.00 0.00 LIG
4840ATOM 6953 H12 LIG 1 0.597 -15.436 -5.565 1.00 0.00 LIG
4841ATOM 6954 H13 LIG 1 1.662 -15.735 -4.199 1.00 0.00 LIG
4842ATOM 6955 H14 LIG 1 -0.192 -11.776 -1.908 1.00 0.00 LIG
4843ATOM 6956 H15 LIG 1 0.625 -11.299 -3.388 1.00 0.00 LIG
4844ATOM 6957 H16 LIG 1 1.532 -17.574 -6.625 1.00 0.00 LIG
4845ATOM 6958 H17 LIG 1 0.509 -17.754 -5.204 1.00 0.00 LIG
4846ATOM 6959 H18 LIG 1 1.111 -9.076 -2.464 1.00 0.00 LIG
4847ATOM 6960 H19 LIG 1 0.363 -9.508 -0.929 1.00 0.00 LIG
4848ATOM 6961 H20 LIG 1 2.680 -17.748 -3.803 1.00 0.00 LIG
4849ATOM 6962 H21 LIG 1 3.546 -17.892 -5.331 1.00 0.00 LIG
4850ATOM 6963 H22 LIG 1 -1.797 -9.775 -1.949 1.00 0.00 LIG
4851ATOM 6964 H23 LIG 1 -1.128 -9.734 -3.577 1.00 0.00 LIG
4852ATOM 6965 H24 LIG 1 3.310 -20.110 -4.591 1.00 0.00 LIG
4853ATOM 6966 H25 LIG 1 2.055 -19.943 -5.819 1.00 0.00 LIG
4854ATOM 6967 H26 LIG 1 -0.346 -7.413 -3.164 1.00 0.00 LIG
4855ATOM 6968 H27 LIG 1 -1.141 -7.425 -1.587 1.00 0.00 LIG
4856ATOM 6969 H28 LIG 1 0.370 -19.531 -4.015 1.00 0.00 LIG
4857ATOM 6970 H29 LIG 1 1.649 -19.632 -2.805 1.00 0.00 LIG
4858ATOM 6971 H30 LIG 1 -2.642 -8.055 -4.190 1.00 0.00 LIG
4859ATOM 6972 H31 LIG 1 -2.389 -6.391 -3.616 1.00 0.00 LIG
4860ATOM 6973 H32 LIG 1 2.131 -21.968 -3.509 1.00 0.00 LIG
4861ATOM 6974 H33 LIG 1 0.855 -21.861 -4.734 1.00 0.00 LIG
4862ATOM 6975 H34 LIG 1 0.437 -21.781 -3.011 1.00 0.00 LIG
4863ATOM 6976 H35 LIG 1 -5.406 -6.797 -2.135 1.00 0.00 LIG
4864TER
4865REMARK Energy: -58.7368
4866REMARK SimpleFitness: -58.7368
4867REMARK FullFitness: -1958.1091
4868REMARK InterFull: -37.0072
4869REMARK IntraFull: -32.5571
4870REMARK solvFull: -2229.2
4871REMARK surfFull: 340.655
4872REMARK extraFull: 0.0
4873REMARK deltaGcompsolvpol: -2229.2
4874REMARK deltaGcompsolvnonpol: 340.655
4875REMARK deltaGprotsolvpol: -2238.93
4876REMARK deltaGprotsolvnonpol: 342.183
4877REMARK deltaGligsolvpol: -5.26639
4878REMARK deltaGligsolvnonpol: 8.29203
4879REMARK deltaGvdw: -37.0072
4880REMARK deltaGelec: 0.0
4881REMARK deltaG: -7.5020795
4882REMARK Cluster: 9
4883REMARK ClusterRank: 3
4884ATOM 6921 O LIG 1 -2.550 -6.949 -3.427 1.00 0.00 LIG
4885ATOM 6922 O1 LIG 1 -4.061 -8.030 -2.147 1.00 0.00 LIG
4886ATOM 6923 C LIG 1 2.354 -14.507 -4.836 1.00 0.00 LIG
4887ATOM 6924 C1 LIG 1 1.395 -13.355 -4.604 1.00 0.00 LIG
4888ATOM 6925 C2 LIG 1 1.596 -15.738 -5.289 1.00 0.00 LIG
4889ATOM 6926 C3 LIG 1 0.552 -13.533 -3.349 1.00 0.00 LIG
4890ATOM 6927 C4 LIG 1 2.564 -16.824 -5.703 1.00 0.00 LIG
4891ATOM 6928 C5 LIG 1 1.276 -13.120 -2.073 1.00 0.00 LIG
4892ATOM 6929 C6 LIG 1 1.815 -18.059 -6.171 1.00 0.00 LIG
4893ATOM 6930 C7 LIG 1 1.592 -11.633 -1.974 1.00 0.00 LIG
4894ATOM 6931 C8 LIG 1 1.213 -18.844 -5.019 1.00 0.00 LIG
4895ATOM 6932 C9 LIG 1 0.368 -10.783 -2.240 1.00 0.00 LIG
4896ATOM 6933 C10 LIG 1 2.256 -19.732 -4.367 1.00 0.00 LIG
4897ATOM 6934 C11 LIG 1 0.557 -9.370 -1.733 1.00 0.00 LIG
4898ATOM 6935 C12 LIG 1 1.800 -20.253 -3.012 1.00 0.00 LIG
4899ATOM 6936 C13 LIG 1 -0.455 -8.384 -2.293 1.00 0.00 LIG
4900ATOM 6937 C14 LIG 1 0.498 -21.035 -3.039 1.00 0.00 LIG
4901ATOM 6938 C15 LIG 1 -1.858 -8.962 -2.387 1.00 0.00 LIG
4902ATOM 6939 C16 LIG 1 0.616 -22.295 -3.867 1.00 0.00 LIG
4903ATOM 6940 C17 LIG 1 -2.913 -7.903 -2.539 1.00 0.00 LIG
4904ATOM 6941 H LIG 1 2.927 -14.727 -3.932 1.00 0.00 LIG
4905ATOM 6942 H1 LIG 1 3.066 -14.225 -5.616 1.00 0.00 LIG
4906ATOM 6943 H2 LIG 1 0.729 -13.281 -5.467 1.00 0.00 LIG
4907ATOM 6944 H3 LIG 1 1.958 -12.421 -4.557 1.00 0.00 LIG
4908ATOM 6945 H4 LIG 1 0.951 -15.484 -6.135 1.00 0.00 LIG
4909ATOM 6946 H5 LIG 1 0.951 -16.095 -4.485 1.00 0.00 LIG
4910ATOM 6947 H6 LIG 1 0.240 -14.573 -3.246 1.00 0.00 LIG
4911ATOM 6948 H7 LIG 1 -0.373 -12.962 -3.461 1.00 0.00 LIG
4912ATOM 6949 H8 LIG 1 3.238 -17.064 -4.876 1.00 0.00 LIG
4913ATOM 6950 H9 LIG 1 3.176 -16.445 -6.525 1.00 0.00 LIG
4914ATOM 6951 H10 LIG 1 2.200 -13.694 -1.968 1.00 0.00 LIG
4915ATOM 6952 H11 LIG 1 0.640 -13.389 -1.225 1.00 0.00 LIG
4916ATOM 6953 H12 LIG 1 2.493 -18.708 -6.732 1.00 0.00 LIG
4917ATOM 6954 H13 LIG 1 1.017 -17.749 -6.852 1.00 0.00 LIG
4918ATOM 6955 H14 LIG 1 2.385 -11.361 -2.675 1.00 0.00 LIG
4919ATOM 6956 H15 LIG 1 1.970 -11.425 -0.969 1.00 0.00 LIG
4920ATOM 6957 H16 LIG 1 0.404 -19.471 -5.404 1.00 0.00 LIG
4921ATOM 6958 H17 LIG 1 0.778 -18.177 -4.273 1.00 0.00 LIG
4922ATOM 6959 H18 LIG 1 -0.481 -11.238 -1.730 1.00 0.00 LIG
4923ATOM 6960 H19 LIG 1 0.148 -10.775 -3.309 1.00 0.00 LIG
4924ATOM 6961 H20 LIG 1 3.179 -19.167 -4.223 1.00 0.00 LIG
4925ATOM 6962 H21 LIG 1 2.499 -20.560 -5.036 1.00 0.00 LIG
4926ATOM 6963 H22 LIG 1 1.564 -9.024 -1.966 1.00 0.00 LIG
4927ATOM 6964 H23 LIG 1 0.476 -9.381 -0.645 1.00 0.00 LIG
4928ATOM 6965 H24 LIG 1 1.686 -19.406 -2.331 1.00 0.00 LIG
4929ATOM 6966 H25 LIG 1 2.587 -20.888 -2.598 1.00 0.00 LIG
4930ATOM 6967 H26 LIG 1 -0.134 -8.062 -3.288 1.00 0.00 LIG
4931ATOM 6968 H27 LIG 1 -0.453 -7.492 -1.662 1.00 0.00 LIG
4932ATOM 6969 H28 LIG 1 -0.321 -20.418 -3.415 1.00 0.00 LIG
4933ATOM 6970 H29 LIG 1 0.238 -21.312 -2.014 1.00 0.00 LIG
4934ATOM 6971 H30 LIG 1 -2.089 -9.503 -1.467 1.00 0.00 LIG
4935ATOM 6972 H31 LIG 1 -1.945 -9.650 -3.233 1.00 0.00 LIG
4936ATOM 6973 H32 LIG 1 1.454 -22.905 -3.518 1.00 0.00 LIG
4937ATOM 6974 H33 LIG 1 0.775 -22.061 -4.923 1.00 0.00 LIG
4938ATOM 6975 H34 LIG 1 -0.300 -22.886 -3.786 1.00 0.00 LIG
4939ATOM 6976 H35 LIG 1 -3.296 -6.325 -3.549 1.00 0.00 LIG
4940TER
4941REMARK Energy: -58.7456
4942REMARK SimpleFitness: -58.7456
4943REMARK FullFitness: -1958.0862
4944REMARK InterFull: -36.889
4945REMARK IntraFull: -32.7272
4946REMARK solvFull: -2229.15
4947REMARK surfFull: 340.68
4948REMARK extraFull: 0.0
4949REMARK deltaGcompsolvpol: -2229.15
4950REMARK deltaGcompsolvnonpol: 340.68
4951REMARK deltaGprotsolvpol: -2238.93
4952REMARK deltaGprotsolvnonpol: 342.183
4953REMARK deltaGligsolvpol: -5.26469
4954REMARK deltaGligsolvnonpol: 8.28444
4955REMARK deltaGvdw: -36.889
4956REMARK deltaGelec: 0.0
4957REMARK deltaG: -7.484856
4958REMARK Cluster: 9
4959REMARK ClusterRank: 4
4960ATOM 6921 O LIG 1 -2.536 -6.938 -3.400 1.00 0.00 LIG
4961ATOM 6922 O1 LIG 1 -4.048 -8.027 -2.128 1.00 0.00 LIG
4962ATOM 6923 C LIG 1 2.341 -14.508 -4.856 1.00 0.00 LIG
4963ATOM 6924 C1 LIG 1 1.376 -13.362 -4.623 1.00 0.00 LIG
4964ATOM 6925 C2 LIG 1 1.591 -15.745 -5.304 1.00 0.00 LIG
4965ATOM 6926 C3 LIG 1 0.537 -13.541 -3.366 1.00 0.00 LIG
4966ATOM 6927 C4 LIG 1 2.568 -16.824 -5.716 1.00 0.00 LIG
4967ATOM 6928 C5 LIG 1 1.268 -13.135 -2.092 1.00 0.00 LIG
4968ATOM 6929 C6 LIG 1 1.831 -18.064 -6.193 1.00 0.00 LIG
4969ATOM 6930 C7 LIG 1 1.592 -11.650 -1.989 1.00 0.00 LIG
4970ATOM 6931 C8 LIG 1 1.219 -18.855 -5.050 1.00 0.00 LIG
4971ATOM 6932 C9 LIG 1 0.369 -10.794 -2.245 1.00 0.00 LIG
4972ATOM 6933 C10 LIG 1 2.264 -19.720 -4.371 1.00 0.00 LIG
4973ATOM 6934 C11 LIG 1 0.566 -9.384 -1.733 1.00 0.00 LIG
4974ATOM 6935 C12 LIG 1 1.777 -20.268 -3.039 1.00 0.00 LIG
4975ATOM 6936 C13 LIG 1 -0.443 -8.391 -2.286 1.00 0.00 LIG
4976ATOM 6937 C14 LIG 1 0.512 -21.104 -3.123 1.00 0.00 LIG
4977ATOM 6938 C15 LIG 1 -1.849 -8.963 -2.381 1.00 0.00 LIG
4978ATOM 6939 C16 LIG 1 0.720 -22.354 -3.948 1.00 0.00 LIG
4979ATOM 6940 C17 LIG 1 -2.900 -7.900 -2.522 1.00 0.00 LIG
4980ATOM 6941 H LIG 1 2.918 -14.722 -3.953 1.00 0.00 LIG
4981ATOM 6942 H1 LIG 1 3.049 -14.222 -5.639 1.00 0.00 LIG
4982ATOM 6943 H2 LIG 1 0.705 -13.295 -5.484 1.00 0.00 LIG
4983ATOM 6944 H3 LIG 1 1.933 -12.424 -4.581 1.00 0.00 LIG
4984ATOM 6945 H4 LIG 1 0.944 -15.498 -6.150 1.00 0.00 LIG
4985ATOM 6946 H5 LIG 1 0.950 -16.106 -4.498 1.00 0.00 LIG
4986ATOM 6947 H6 LIG 1 0.224 -14.581 -3.264 1.00 0.00 LIG
4987ATOM 6948 H7 LIG 1 -0.386 -12.967 -3.471 1.00 0.00 LIG
4988ATOM 6949 H8 LIG 1 3.239 -17.061 -4.887 1.00 0.00 LIG
4989ATOM 6950 H9 LIG 1 3.182 -16.438 -6.534 1.00 0.00 LIG
4990ATOM 6951 H10 LIG 1 2.191 -13.712 -1.991 1.00 0.00 LIG
4991ATOM 6952 H11 LIG 1 0.635 -13.403 -1.241 1.00 0.00 LIG
4992ATOM 6953 H12 LIG 1 2.520 -18.708 -6.746 1.00 0.00 LIG
4993ATOM 6954 H13 LIG 1 1.040 -17.758 -6.883 1.00 0.00 LIG
4994ATOM 6955 H14 LIG 1 2.382 -11.378 -2.694 1.00 0.00 LIG
4995ATOM 6956 H15 LIG 1 1.976 -11.445 -0.986 1.00 0.00 LIG
4996ATOM 6957 H16 LIG 1 0.431 -19.498 -5.451 1.00 0.00 LIG
4997ATOM 6958 H17 LIG 1 0.755 -18.193 -4.317 1.00 0.00 LIG
4998ATOM 6959 H18 LIG 1 -0.478 -11.247 -1.733 1.00 0.00 LIG
4999ATOM 6960 H19 LIG 1 0.144 -10.780 -3.313 1.00 0.00 LIG
5000ATOM 6961 H20 LIG 1 3.164 -19.130 -4.188 1.00 0.00 LIG
5001ATOM 6962 H21 LIG 1 2.556 -20.533 -5.040 1.00 0.00 LIG
5002ATOM 6963 H22 LIG 1 1.575 -9.041 -1.969 1.00 0.00 LIG
5003ATOM 6964 H23 LIG 1 0.489 -9.398 -0.645 1.00 0.00 LIG
5004ATOM 6965 H24 LIG 1 1.599 -19.432 -2.358 1.00 0.00 LIG
5005ATOM 6966 H25 LIG 1 2.573 -20.873 -2.596 1.00 0.00 LIG
5006ATOM 6967 H26 LIG 1 -0.122 -8.064 -3.279 1.00 0.00 LIG
5007ATOM 6968 H27 LIG 1 -0.436 -7.502 -1.650 1.00 0.00 LIG
5008ATOM 6969 H28 LIG 1 -0.316 -20.521 -3.532 1.00 0.00 LIG
5009ATOM 6970 H29 LIG 1 0.222 -21.398 -2.110 1.00 0.00 LIG
5010ATOM 6971 H30 LIG 1 -2.079 -9.511 -1.466 1.00 0.00 LIG
5011ATOM 6972 H31 LIG 1 -1.940 -9.643 -3.233 1.00 0.00 LIG
5012ATOM 6973 H32 LIG 1 1.571 -22.926 -3.569 1.00 0.00 LIG
5013ATOM 6974 H33 LIG 1 0.907 -22.108 -4.997 1.00 0.00 LIG
5014ATOM 6975 H34 LIG 1 -0.170 -22.987 -3.903 1.00 0.00 LIG
5015ATOM 6976 H35 LIG 1 -3.281 -6.312 -3.514 1.00 0.00 LIG
5016TER
5017REMARK Energy: -58.7271
5018REMARK SimpleFitness: -58.7271
5019REMARK FullFitness: -1958.0847
5020REMARK InterFull: -37.1461
5021REMARK IntraFull: -32.4615
5022REMARK solvFull: -2229.12
5023REMARK surfFull: 340.643
5024REMARK extraFull: 0.0
5025REMARK deltaGcompsolvpol: -2229.12
5026REMARK deltaGcompsolvnonpol: 340.643
5027REMARK deltaGprotsolvpol: -2238.93
5028REMARK deltaGprotsolvnonpol: 342.183
5029REMARK deltaGligsolvpol: -5.26585
5030REMARK deltaGligsolvnonpol: 8.29554
5031REMARK deltaGvdw: -37.1461
5032REMARK deltaGelec: 0.0
5033REMARK deltaG: -7.511833
5034REMARK Cluster: 9
5035REMARK ClusterRank: 5
5036ATOM 6921 O LIG 1 -2.556 -6.936 -3.413 1.00 0.00 LIG
5037ATOM 6922 O1 LIG 1 -4.070 -8.032 -2.151 1.00 0.00 LIG
5038ATOM 6923 C LIG 1 2.361 -14.488 -4.855 1.00 0.00 LIG
5039ATOM 6924 C1 LIG 1 1.409 -13.333 -4.615 1.00 0.00 LIG
5040ATOM 6925 C2 LIG 1 1.599 -15.708 -5.327 1.00 0.00 LIG
5041ATOM 6926 C3 LIG 1 0.561 -13.517 -3.364 1.00 0.00 LIG
5042ATOM 6927 C4 LIG 1 2.564 -16.802 -5.729 1.00 0.00 LIG
5043ATOM 6928 C5 LIG 1 1.282 -13.108 -2.086 1.00 0.00 LIG
5044ATOM 6929 C6 LIG 1 1.809 -18.036 -6.191 1.00 0.00 LIG
5045ATOM 6930 C7 LIG 1 1.593 -11.621 -1.979 1.00 0.00 LIG
5046ATOM 6931 C8 LIG 1 1.215 -18.815 -5.031 1.00 0.00 LIG
5047ATOM 6932 C9 LIG 1 0.366 -10.774 -2.240 1.00 0.00 LIG
5048ATOM 6933 C10 LIG 1 2.257 -19.717 -4.399 1.00 0.00 LIG
5049ATOM 6934 C11 LIG 1 0.552 -9.361 -1.730 1.00 0.00 LIG
5050ATOM 6935 C12 LIG 1 1.823 -20.227 -3.033 1.00 0.00 LIG
5051ATOM 6936 C13 LIG 1 -0.462 -8.377 -2.291 1.00 0.00 LIG
5052ATOM 6937 C14 LIG 1 0.505 -20.982 -3.027 1.00 0.00 LIG
5053ATOM 6938 C15 LIG 1 -1.864 -8.956 -2.387 1.00 0.00 LIG
5054ATOM 6939 C16 LIG 1 0.575 -22.242 -3.861 1.00 0.00 LIG
5055ATOM 6940 C17 LIG 1 -2.920 -7.900 -2.536 1.00 0.00 LIG
5056ATOM 6941 H LIG 1 2.927 -14.721 -3.949 1.00 0.00 LIG
5057ATOM 6942 H1 LIG 1 3.081 -14.201 -5.627 1.00 0.00 LIG
5058ATOM 6943 H2 LIG 1 0.744 -13.249 -5.480 1.00 0.00 LIG
5059ATOM 6944 H3 LIG 1 1.976 -12.402 -4.559 1.00 0.00 LIG
5060ATOM 6945 H4 LIG 1 0.972 -15.444 -6.183 1.00 0.00 LIG
5061ATOM 6946 H5 LIG 1 0.936 -16.063 -4.537 1.00 0.00 LIG
5062ATOM 6947 H6 LIG 1 0.252 -14.559 -3.265 1.00 0.00 LIG
5063ATOM 6948 H7 LIG 1 -0.364 -12.948 -3.476 1.00 0.00 LIG
5064ATOM 6949 H8 LIG 1 3.231 -17.041 -4.897 1.00 0.00 LIG
5065ATOM 6950 H9 LIG 1 3.182 -16.431 -6.550 1.00 0.00 LIG
5066ATOM 6951 H10 LIG 1 2.208 -13.678 -1.982 1.00 0.00 LIG
5067ATOM 6952 H11 LIG 1 0.646 -13.383 -1.239 1.00 0.00 LIG
5068ATOM 6953 H12 LIG 1 2.482 -18.687 -6.756 1.00 0.00 LIG
5069ATOM 6954 H13 LIG 1 1.007 -17.724 -6.866 1.00 0.00 LIG
5070ATOM 6955 H14 LIG 1 2.385 -11.342 -2.679 1.00 0.00 LIG
5071ATOM 6956 H15 LIG 1 1.971 -11.415 -0.974 1.00 0.00 LIG
5072ATOM 6957 H16 LIG 1 0.392 -19.430 -5.404 1.00 0.00 LIG
5073ATOM 6958 H17 LIG 1 0.803 -18.143 -4.277 1.00 0.00 LIG
5074ATOM 6959 H18 LIG 1 -0.481 -11.232 -1.731 1.00 0.00 LIG
5075ATOM 6960 H19 LIG 1 0.144 -10.763 -3.309 1.00 0.00 LIG
5076ATOM 6961 H20 LIG 1 3.193 -19.168 -4.277 1.00 0.00 LIG
5077ATOM 6962 H21 LIG 1 2.473 -20.552 -5.070 1.00 0.00 LIG
5078ATOM 6963 H22 LIG 1 1.559 -9.013 -1.963 1.00 0.00 LIG
5079ATOM 6964 H23 LIG 1 0.471 -9.374 -0.642 1.00 0.00 LIG
5080ATOM 6965 H24 LIG 1 1.742 -19.378 -2.351 1.00 0.00 LIG
5081ATOM 6966 H25 LIG 1 2.606 -20.878 -2.636 1.00 0.00 LIG
5082ATOM 6967 H26 LIG 1 -0.139 -8.052 -3.284 1.00 0.00 LIG
5083ATOM 6968 H27 LIG 1 -0.462 -7.485 -1.657 1.00 0.00 LIG
5084ATOM 6969 H28 LIG 1 -0.310 -20.348 -3.381 1.00 0.00 LIG
5085ATOM 6970 H29 LIG 1 0.267 -21.257 -1.996 1.00 0.00 LIG
5086ATOM 6971 H30 LIG 1 -2.094 -9.501 -1.469 1.00 0.00 LIG
5087ATOM 6972 H31 LIG 1 -1.949 -9.642 -3.235 1.00 0.00 LIG
5088ATOM 6973 H32 LIG 1 1.412 -22.868 -3.539 1.00 0.00 LIG
5089ATOM 6974 H33 LIG 1 0.705 -22.008 -4.920 1.00 0.00 LIG
5090ATOM 6975 H34 LIG 1 -0.348 -22.817 -3.752 1.00 0.00 LIG
5091ATOM 6976 H35 LIG 1 -3.303 -6.313 -3.531 1.00 0.00 LIG
5092TER
5093REMARK Energy: -58.182
5094REMARK SimpleFitness: -58.182
5095REMARK FullFitness: -1953.9421
5096REMARK InterFull: -40.6271
5097REMARK IntraFull: -31.7761
5098REMARK solvFull: -2222.53
5099REMARK surfFull: 340.991
5100REMARK extraFull: 0.0
5101REMARK deltaGcompsolvpol: -2222.53
5102REMARK deltaGcompsolvnonpol: 340.991
5103REMARK deltaGprotsolvpol: -2238.93
5104REMARK deltaGprotsolvnonpol: 342.183
5105REMARK deltaGligsolvpol: -5.30628
5106REMARK deltaGligsolvnonpol: 8.30216
5107REMARK deltaGvdw: -40.6271
5108REMARK deltaGelec: 0.0
5109REMARK deltaG: -7.403054
5110REMARK Cluster: 9
5111REMARK ClusterRank: 6
5112ATOM 6921 O LIG 1 -1.481 -8.126 -4.837 1.00 0.00 LIG
5113ATOM 6922 O1 LIG 1 -3.029 -6.683 -4.080 1.00 0.00 LIG
5114ATOM 6923 C LIG 1 1.441 -14.117 -5.141 1.00 0.00 LIG
5115ATOM 6924 C1 LIG 1 1.690 -13.640 -3.728 1.00 0.00 LIG
5116ATOM 6925 C2 LIG 1 2.726 -14.449 -5.876 1.00 0.00 LIG
5117ATOM 6926 C3 LIG 1 0.361 -13.209 -3.156 1.00 0.00 LIG
5118ATOM 6927 C4 LIG 1 3.557 -15.535 -5.210 1.00 0.00 LIG
5119ATOM 6928 C5 LIG 1 0.452 -12.854 -1.684 1.00 0.00 LIG
5120ATOM 6929 C6 LIG 1 2.826 -16.845 -4.975 1.00 0.00 LIG
5121ATOM 6930 C7 LIG 1 1.376 -11.697 -1.338 1.00 0.00 LIG
5122ATOM 6931 C8 LIG 1 2.243 -17.421 -6.252 1.00 0.00 LIG
5123ATOM 6932 C9 LIG 1 1.179 -10.406 -2.121 1.00 0.00 LIG
5124ATOM 6933 C10 LIG 1 1.999 -18.910 -6.111 1.00 0.00 LIG
5125ATOM 6934 C11 LIG 1 -0.263 -9.959 -2.291 1.00 0.00 LIG
5126ATOM 6935 C12 LIG 1 0.923 -19.206 -5.083 1.00 0.00 LIG
5127ATOM 6936 C13 LIG 1 -0.379 -8.450 -2.279 1.00 0.00 LIG
5128ATOM 6937 C14 LIG 1 0.722 -20.698 -4.902 1.00 0.00 LIG
5129ATOM 6938 C15 LIG 1 -1.837 -8.043 -2.477 1.00 0.00 LIG
5130ATOM 6939 C16 LIG 1 0.106 -21.335 -6.128 1.00 0.00 LIG
5131ATOM 6940 C17 LIG 1 -2.145 -7.491 -3.846 1.00 0.00 LIG
5132ATOM 6941 H LIG 1 0.918 -13.329 -5.688 1.00 0.00 LIG
5133ATOM 6942 H1 LIG 1 0.772 -14.980 -5.125 1.00 0.00 LIG
5134ATOM 6943 H2 LIG 1 2.398 -12.808 -3.735 1.00 0.00 LIG
5135ATOM 6944 H3 LIG 1 2.111 -14.439 -3.113 1.00 0.00 LIG
5136ATOM 6945 H4 LIG 1 3.334 -13.544 -5.952 1.00 0.00 LIG
5137ATOM 6946 H5 LIG 1 2.483 -14.745 -6.900 1.00 0.00 LIG
5138ATOM 6947 H6 LIG 1 -0.354 -14.028 -3.268 1.00 0.00 LIG
5139ATOM 6948 H7 LIG 1 -0.032 -12.373 -3.738 1.00 0.00 LIG
5140ATOM 6949 H8 LIG 1 3.953 -15.172 -4.258 1.00 0.00 LIG
5141ATOM 6950 H9 LIG 1 4.419 -15.735 -5.846 1.00 0.00 LIG
5142ATOM 6951 H10 LIG 1 0.786 -13.736 -1.131 1.00 0.00 LIG
5143ATOM 6952 H11 LIG 1 -0.548 -12.631 -1.314 1.00 0.00 LIG
5144ATOM 6953 H12 LIG 1 2.038 -16.710 -4.230 1.00 0.00 LIG
5145ATOM 6954 H13 LIG 1 3.537 -17.562 -4.557 1.00 0.00 LIG
5146ATOM 6955 H14 LIG 1 2.416 -12.016 -1.454 1.00 0.00 LIG
5147ATOM 6956 H15 LIG 1 1.245 -11.480 -0.276 1.00 0.00 LIG
5148ATOM 6957 H16 LIG 1 2.937 -17.255 -7.079 1.00 0.00 LIG
5149ATOM 6958 H17 LIG 1 1.309 -16.913 -6.503 1.00 0.00 LIG
5150ATOM 6959 H18 LIG 1 1.627 -10.542 -3.102 1.00 0.00 LIG
5151ATOM 6960 H19 LIG 1 1.749 -9.611 -1.637 1.00 0.00 LIG
5152ATOM 6961 H20 LIG 1 2.929 -19.409 -5.824 1.00 0.00 LIG
5153ATOM 6962 H21 LIG 1 1.705 -19.304 -7.086 1.00 0.00 LIG
5154ATOM 6963 H22 LIG 1 -0.887 -10.354 -1.499 1.00 0.00 LIG
5155ATOM 6964 H23 LIG 1 -0.665 -10.349 -3.230 1.00 0.00 LIG
5156ATOM 6965 H24 LIG 1 -0.014 -18.736 -5.390 1.00 0.00 LIG
5157ATOM 6966 H25 LIG 1 1.197 -18.783 -4.113 1.00 0.00 LIG
5158ATOM 6967 H26 LIG 1 0.288 -8.006 -3.024 1.00 0.00 LIG
5159ATOM 6968 H27 LIG 1 -0.045 -8.096 -1.299 1.00 0.00 LIG
5160ATOM 6969 H28 LIG 1 0.058 -20.863 -4.049 1.00 0.00 LIG
5161ATOM 6970 H29 LIG 1 1.677 -21.179 -4.674 1.00 0.00 LIG
5162ATOM 6971 H30 LIG 1 -2.066 -7.240 -1.772 1.00 0.00 LIG
5163ATOM 6972 H31 LIG 1 -2.511 -8.881 -2.279 1.00 0.00 LIG
5164ATOM 6973 H32 LIG 1 0.790 -21.299 -6.979 1.00 0.00 LIG
5165ATOM 6974 H33 LIG 1 -0.817 -20.819 -6.404 1.00 0.00 LIG
5166ATOM 6975 H34 LIG 1 -0.130 -22.383 -5.929 1.00 0.00 LIG
5167ATOM 6976 H35 LIG 1 -1.687 -7.703 -5.696 1.00 0.00 LIG
5168TER
5169REMARK Energy: -53.8879
5170REMARK SimpleFitness: -53.8879
5171REMARK FullFitness: -1953.1534
5172REMARK InterFull: -43.6186
5173REMARK IntraFull: -29.5718
5174REMARK solvFull: -2220.8
5175REMARK surfFull: 340.837
5176REMARK extraFull: 0.0
5177REMARK deltaGcompsolvpol: -2220.8
5178REMARK deltaGcompsolvnonpol: 340.837
5179REMARK deltaGprotsolvpol: -2238.93
5180REMARK deltaGprotsolvnonpol: 342.183
5181REMARK deltaGligsolvpol: -5.29979
5182REMARK deltaGligsolvnonpol: 7.98662
5183REMARK deltaGvdw: -43.6186
5184REMARK deltaGelec: 0.0
5185REMARK deltaG: -7.56529
5186REMARK Cluster: 9
5187REMARK ClusterRank: 7
5188ATOM 6921 O LIG 1 -2.949 -6.126 -2.297 1.00 0.00 LIG
5189ATOM 6922 O1 LIG 1 -3.354 -6.399 -4.506 1.00 0.00 LIG
5190ATOM 6923 C LIG 1 1.916 -14.991 -3.352 1.00 0.00 LIG
5191ATOM 6924 C1 LIG 1 1.994 -14.074 -2.149 1.00 0.00 LIG
5192ATOM 6925 C2 LIG 1 3.159 -14.944 -4.225 1.00 0.00 LIG
5193ATOM 6926 C3 LIG 1 2.094 -12.636 -2.587 1.00 0.00 LIG
5194ATOM 6927 C4 LIG 1 3.021 -15.849 -5.438 1.00 0.00 LIG
5195ATOM 6928 C5 LIG 1 1.534 -11.704 -1.537 1.00 0.00 LIG
5196ATOM 6929 C6 LIG 1 2.928 -17.312 -5.042 1.00 0.00 LIG
5197ATOM 6930 C7 LIG 1 1.739 -10.300 -2.066 1.00 0.00 LIG
5198ATOM 6931 C8 LIG 1 1.532 -17.857 -5.273 1.00 0.00 LIG
5199ATOM 6932 C9 LIG 1 0.675 -9.282 -1.700 1.00 0.00 LIG
5200ATOM 6933 C10 LIG 1 1.306 -19.111 -4.452 1.00 0.00 LIG
5201ATOM 6934 C11 LIG 1 -0.663 -9.684 -2.265 1.00 0.00 LIG
5202ATOM 6935 C12 LIG 1 2.099 -20.290 -4.982 1.00 0.00 LIG
5203ATOM 6936 C13 LIG 1 -1.674 -8.568 -2.166 1.00 0.00 LIG
5204ATOM 6937 C14 LIG 1 2.024 -21.472 -4.034 1.00 0.00 LIG
5205ATOM 6938 C15 LIG 1 -1.677 -7.762 -3.449 1.00 0.00 LIG
5206ATOM 6939 C16 LIG 1 0.613 -22.003 -3.895 1.00 0.00 LIG
5207ATOM 6940 C17 LIG 1 -2.804 -6.767 -3.480 1.00 0.00 LIG
5208ATOM 6941 H LIG 1 1.042 -14.730 -3.955 1.00 0.00 LIG
5209ATOM 6942 H1 LIG 1 1.764 -16.007 -2.988 1.00 0.00 LIG
5210ATOM 6943 H2 LIG 1 2.850 -14.335 -1.521 1.00 0.00 LIG
5211ATOM 6944 H3 LIG 1 1.091 -14.205 -1.547 1.00 0.00 LIG
5212ATOM 6945 H4 LIG 1 4.030 -15.245 -3.637 1.00 0.00 LIG
5213ATOM 6946 H5 LIG 1 3.342 -13.926 -4.577 1.00 0.00 LIG
5214ATOM 6947 H6 LIG 1 1.528 -12.497 -3.513 1.00 0.00 LIG
5215ATOM 6948 H7 LIG 1 3.136 -12.381 -2.800 1.00 0.00 LIG
5216ATOM 6949 H8 LIG 1 3.907 -15.710 -6.064 1.00 0.00 LIG
5217ATOM 6950 H9 LIG 1 2.152 -15.555 -6.033 1.00 0.00 LIG
5218ATOM 6951 H10 LIG 1 2.057 -11.834 -0.586 1.00 0.00 LIG
5219ATOM 6952 H11 LIG 1 0.482 -11.938 -1.368 1.00 0.00 LIG
5220ATOM 6953 H12 LIG 1 3.204 -17.435 -3.993 1.00 0.00 LIG
5221ATOM 6954 H13 LIG 1 3.637 -17.896 -5.632 1.00 0.00 LIG
5222ATOM 6955 H14 LIG 1 1.769 -10.366 -3.143 1.00 0.00 LIG
5223ATOM 6956 H15 LIG 1 2.723 -9.942 -1.755 1.00 0.00 LIG
5224ATOM 6957 H16 LIG 1 1.378 -18.060 -6.336 1.00 0.00 LIG
5225ATOM 6958 H17 LIG 1 0.796 -17.108 -4.974 1.00 0.00 LIG
5226ATOM 6959 H18 LIG 1 0.957 -8.306 -2.100 1.00 0.00 LIG
5227ATOM 6960 H19 LIG 1 0.596 -9.184 -0.617 1.00 0.00 LIG
5228ATOM 6961 H20 LIG 1 0.239 -19.346 -4.468 1.00 0.00 LIG
5229ATOM 6962 H21 LIG 1 1.583 -18.920 -3.412 1.00 0.00 LIG
5230ATOM 6963 H22 LIG 1 -1.011 -10.515 -1.665 1.00 0.00 LIG
5231ATOM 6964 H23 LIG 1 -0.575 -10.035 -3.295 1.00 0.00 LIG
5232ATOM 6965 H24 LIG 1 3.149 -20.017 -5.107 1.00 0.00 LIG
5233ATOM 6966 H25 LIG 1 1.717 -20.574 -5.966 1.00 0.00 LIG
5234ATOM 6967 H26 LIG 1 -1.449 -7.934 -1.305 1.00 0.00 LIG
5235ATOM 6968 H27 LIG 1 -2.667 -8.999 -2.007 1.00 0.00 LIG
5236ATOM 6969 H28 LIG 1 2.405 -21.183 -3.051 1.00 0.00 LIG
5237ATOM 6970 H29 LIG 1 2.667 -22.270 -4.413 1.00 0.00 LIG
5238ATOM 6971 H30 LIG 1 -1.821 -8.439 -4.296 1.00 0.00 LIG
5239ATOM 6972 H31 LIG 1 -0.726 -7.241 -3.581 1.00 0.00 LIG
5240ATOM 6973 H32 LIG 1 0.187 -22.221 -4.878 1.00 0.00 LIG
5241ATOM 6974 H33 LIG 1 -0.033 -21.283 -3.387 1.00 0.00 LIG
5242ATOM 6975 H34 LIG 1 0.614 -22.925 -3.307 1.00 0.00 LIG
5243ATOM 6976 H35 LIG 1 -3.616 -5.411 -2.373 1.00 0.00 LIG
5244TER
5245REMARK Energy: -64.4196
5246REMARK SimpleFitness: -64.4196
5247REMARK FullFitness: -1964.9727
5248REMARK InterFull: -46.7514
5249REMARK IntraFull: -34.4012
5250REMARK solvFull: -2222.59
5251REMARK surfFull: 338.77
5252REMARK extraFull: 0.0
5253REMARK deltaGcompsolvpol: -2222.59
5254REMARK deltaGcompsolvnonpol: 338.77
5255REMARK deltaGprotsolvpol: -2238.93
5256REMARK deltaGprotsolvnonpol: 342.183
5257REMARK deltaGligsolvpol: -5.25248
5258REMARK deltaGligsolvnonpol: 8.04244
5259REMARK deltaGvdw: -46.7514
5260REMARK deltaGelec: 0.0
5261REMARK deltaG: -8.174919
5262REMARK Cluster: 10
5263REMARK ClusterRank: 0
5264ATOM 6921 O LIG 1 -0.630 -8.154 -1.716 1.00 0.00 LIG
5265ATOM 6922 O1 LIG 1 -1.151 -7.689 -3.872 1.00 0.00 LIG
5266ATOM 6923 C LIG 1 -7.591 -0.938 -5.377 1.00 0.00 LIG
5267ATOM 6924 C1 LIG 1 -7.858 -1.617 -4.052 1.00 0.00 LIG
5268ATOM 6925 C2 LIG 1 -7.681 0.566 -5.220 1.00 0.00 LIG
5269ATOM 6926 C3 LIG 1 -6.750 -2.570 -3.656 1.00 0.00 LIG
5270ATOM 6927 C4 LIG 1 -8.066 1.214 -6.534 1.00 0.00 LIG
5271ATOM 6928 C5 LIG 1 -6.761 -3.853 -4.459 1.00 0.00 LIG
5272ATOM 6929 C6 LIG 1 -8.018 2.723 -6.449 1.00 0.00 LIG
5273ATOM 6930 C7 LIG 1 -5.919 -4.907 -3.760 1.00 0.00 LIG
5274ATOM 6931 C8 LIG 1 -9.139 3.251 -5.583 1.00 0.00 LIG
5275ATOM 6932 C9 LIG 1 -4.430 -4.589 -3.788 1.00 0.00 LIG
5276ATOM 6933 C10 LIG 1 -9.174 4.757 -5.687 1.00 0.00 LIG
5277ATOM 6934 C11 LIG 1 -3.654 -5.444 -2.800 1.00 0.00 LIG
5278ATOM 6935 C12 LIG 1 -10.311 5.374 -4.891 1.00 0.00 LIG
5279ATOM 6936 C13 LIG 1 -3.779 -6.920 -3.117 1.00 0.00 LIG
5280ATOM 6937 C14 LIG 1 -10.201 5.154 -3.393 1.00 0.00 LIG
5281ATOM 6938 C15 LIG 1 -2.902 -7.755 -2.203 1.00 0.00 LIG
5282ATOM 6939 C16 LIG 1 -8.942 5.767 -2.822 1.00 0.00 LIG
5283ATOM 6940 C17 LIG 1 -1.484 -7.789 -2.701 1.00 0.00 LIG
5284ATOM 6941 H LIG 1 -8.325 -1.280 -6.111 1.00 0.00 LIG
5285ATOM 6942 H1 LIG 1 -6.601 -1.202 -5.752 1.00 0.00 LIG
5286ATOM 6943 H2 LIG 1 -8.805 -2.158 -4.106 1.00 0.00 LIG
5287ATOM 6944 H3 LIG 1 -7.962 -0.863 -3.268 1.00 0.00 LIG
5288ATOM 6945 H4 LIG 1 -6.721 0.957 -4.871 1.00 0.00 LIG
5289ATOM 6946 H5 LIG 1 -8.423 0.815 -4.458 1.00 0.00 LIG
5290ATOM 6947 H6 LIG 1 -6.881 -2.829 -2.603 1.00 0.00 LIG
5291ATOM 6948 H7 LIG 1 -5.785 -2.065 -3.749 1.00 0.00 LIG
5292ATOM 6949 H8 LIG 1 -9.069 0.889 -6.825 1.00 0.00 LIG
5293ATOM 6950 H9 LIG 1 -7.386 0.889 -7.318 1.00 0.00 LIG
5294ATOM 6951 H10 LIG 1 -6.397 -3.680 -5.474 1.00 0.00 LIG
5295ATOM 6952 H11 LIG 1 -7.790 -4.217 -4.535 1.00 0.00 LIG
5296ATOM 6953 H12 LIG 1 -8.117 3.140 -7.455 1.00 0.00 LIG
5297ATOM 6954 H13 LIG 1 -7.053 3.050 -6.052 1.00 0.00 LIG
5298ATOM 6955 H14 LIG 1 -6.095 -5.871 -4.244 1.00 0.00 LIG
5299ATOM 6956 H15 LIG 1 -6.251 -5.000 -2.722 1.00 0.00 LIG
5300ATOM 6957 H16 LIG 1 -8.992 2.941 -4.546 1.00 0.00 LIG
5301ATOM 6958 H17 LIG 1 -10.089 2.838 -5.926 1.00 0.00 LIG
5302ATOM 6959 H18 LIG 1 -4.250 -3.542 -3.539 1.00 0.00 LIG
5303ATOM 6960 H19 LIG 1 -4.046 -4.747 -4.800 1.00 0.00 LIG
5304ATOM 6961 H20 LIG 1 -9.301 5.028 -6.739 1.00 0.00 LIG
5305ATOM 6962 H21 LIG 1 -8.211 5.167 -5.374 1.00 0.00 LIG
5306ATOM 6963 H22 LIG 1 -4.017 -5.258 -1.786 1.00 0.00 LIG
5307ATOM 6964 H23 LIG 1 -2.601 -5.151 -2.826 1.00 0.00 LIG
5308ATOM 6965 H24 LIG 1 -11.259 4.959 -5.241 1.00 0.00 LIG
5309ATOM 6966 H25 LIG 1 -10.337 6.449 -5.088 1.00 0.00 LIG
5310ATOM 6967 H26 LIG 1 -3.529 -7.080 -4.169 1.00 0.00 LIG
5311ATOM 6968 H27 LIG 1 -4.814 -7.238 -2.972 1.00 0.00 LIG
5312ATOM 6969 H28 LIG 1 -10.234 4.088 -3.162 1.00 0.00 LIG
5313ATOM 6970 H29 LIG 1 -11.064 5.611 -2.905 1.00 0.00 LIG
5314ATOM 6971 H30 LIG 1 -3.265 -8.786 -2.175 1.00 0.00 LIG
5315ATOM 6972 H31 LIG 1 -2.933 -7.338 -1.194 1.00 0.00 LIG
5316ATOM 6973 H32 LIG 1 -8.865 6.820 -3.106 1.00 0.00 LIG
5317ATOM 6974 H33 LIG 1 -8.050 5.246 -3.179 1.00 0.00 LIG
5318ATOM 6975 H34 LIG 1 -8.954 5.701 -1.732 1.00 0.00 LIG
5319ATOM 6976 H35 LIG 1 0.275 -8.229 -2.085 1.00 0.00 LIG
5320TER
5321REMARK Energy: -64.4193
5322REMARK SimpleFitness: -64.4193
5323REMARK FullFitness: -1964.946
5324REMARK InterFull: -46.6491
5325REMARK IntraFull: -34.4468
5326REMARK solvFull: -2222.62
5327REMARK surfFull: 338.77
5328REMARK extraFull: 0.0
5329REMARK deltaGcompsolvpol: -2222.62
5330REMARK deltaGcompsolvnonpol: 338.77
5331REMARK deltaGprotsolvpol: -2238.93
5332REMARK deltaGprotsolvnonpol: 342.183
5333REMARK deltaGligsolvpol: -5.25097
5334REMARK deltaGligsolvnonpol: 8.04362
5335REMARK deltaGvdw: -46.6491
5336REMARK deltaGelec: 0.0
5337REMARK deltaG: -8.167284
5338REMARK Cluster: 10
5339REMARK ClusterRank: 1
5340ATOM 6921 O LIG 1 -0.642 -8.123 -1.674 1.00 0.00 LIG
5341ATOM 6922 O1 LIG 1 -1.140 -7.679 -3.840 1.00 0.00 LIG
5342ATOM 6923 C LIG 1 -7.587 -0.934 -5.374 1.00 0.00 LIG
5343ATOM 6924 C1 LIG 1 -7.855 -1.613 -4.049 1.00 0.00 LIG
5344ATOM 6925 C2 LIG 1 -7.681 0.570 -5.216 1.00 0.00 LIG
5345ATOM 6926 C3 LIG 1 -6.749 -2.570 -3.657 1.00 0.00 LIG
5346ATOM 6927 C4 LIG 1 -8.064 1.218 -6.531 1.00 0.00 LIG
5347ATOM 6928 C5 LIG 1 -6.764 -3.850 -4.465 1.00 0.00 LIG
5348ATOM 6929 C6 LIG 1 -8.015 2.727 -6.445 1.00 0.00 LIG
5349ATOM 6930 C7 LIG 1 -5.923 -4.908 -3.772 1.00 0.00 LIG
5350ATOM 6931 C8 LIG 1 -9.138 3.254 -5.581 1.00 0.00 LIG
5351ATOM 6932 C9 LIG 1 -4.434 -4.592 -3.801 1.00 0.00 LIG
5352ATOM 6933 C10 LIG 1 -9.171 4.761 -5.682 1.00 0.00 LIG
5353ATOM 6934 C11 LIG 1 -3.660 -5.442 -2.807 1.00 0.00 LIG
5354ATOM 6935 C12 LIG 1 -10.309 5.376 -4.887 1.00 0.00 LIG
5355ATOM 6936 C13 LIG 1 -3.781 -6.920 -3.120 1.00 0.00 LIG
5356ATOM 6937 C14 LIG 1 -10.201 5.156 -3.389 1.00 0.00 LIG
5357ATOM 6938 C15 LIG 1 -2.912 -7.750 -2.194 1.00 0.00 LIG
5358ATOM 6939 C16 LIG 1 -8.943 5.771 -2.816 1.00 0.00 LIG
5359ATOM 6940 C17 LIG 1 -1.487 -7.775 -2.673 1.00 0.00 LIG
5360ATOM 6941 H LIG 1 -8.319 -1.277 -6.109 1.00 0.00 LIG
5361ATOM 6942 H1 LIG 1 -6.596 -1.195 -5.748 1.00 0.00 LIG
5362ATOM 6943 H2 LIG 1 -8.804 -2.150 -4.101 1.00 0.00 LIG
5363ATOM 6944 H3 LIG 1 -7.953 -0.859 -3.264 1.00 0.00 LIG
5364ATOM 6945 H4 LIG 1 -6.723 0.962 -4.865 1.00 0.00 LIG
5365ATOM 6946 H5 LIG 1 -8.426 0.817 -4.456 1.00 0.00 LIG
5366ATOM 6947 H6 LIG 1 -6.882 -2.833 -2.605 1.00 0.00 LIG
5367ATOM 6948 H7 LIG 1 -5.783 -2.067 -3.747 1.00 0.00 LIG
5368ATOM 6949 H8 LIG 1 -9.065 0.893 -6.824 1.00 0.00 LIG
5369ATOM 6950 H9 LIG 1 -7.382 0.893 -7.313 1.00 0.00 LIG
5370ATOM 6951 H10 LIG 1 -6.400 -3.673 -5.480 1.00 0.00 LIG
5371ATOM 6952 H11 LIG 1 -7.793 -4.212 -4.542 1.00 0.00 LIG
5372ATOM 6953 H12 LIG 1 -8.113 3.144 -7.451 1.00 0.00 LIG
5373ATOM 6954 H13 LIG 1 -7.051 3.054 -6.046 1.00 0.00 LIG
5374ATOM 6955 H14 LIG 1 -6.100 -5.870 -4.260 1.00 0.00 LIG
5375ATOM 6956 H15 LIG 1 -6.255 -5.005 -2.735 1.00 0.00 LIG
5376ATOM 6957 H16 LIG 1 -8.994 2.942 -4.544 1.00 0.00 LIG
5377ATOM 6958 H17 LIG 1 -10.088 2.843 -5.928 1.00 0.00 LIG
5378ATOM 6959 H18 LIG 1 -4.253 -3.544 -3.555 1.00 0.00 LIG
5379ATOM 6960 H19 LIG 1 -4.048 -4.754 -4.811 1.00 0.00 LIG
5380ATOM 6961 H20 LIG 1 -9.296 5.034 -6.733 1.00 0.00 LIG
5381ATOM 6962 H21 LIG 1 -8.208 5.169 -5.366 1.00 0.00 LIG
5382ATOM 6963 H22 LIG 1 -4.027 -5.253 -1.795 1.00 0.00 LIG
5383ATOM 6964 H23 LIG 1 -2.607 -5.148 -2.830 1.00 0.00 LIG
5384ATOM 6965 H24 LIG 1 -11.257 4.962 -5.239 1.00 0.00 LIG
5385ATOM 6966 H25 LIG 1 -10.335 6.452 -5.084 1.00 0.00 LIG
5386ATOM 6967 H26 LIG 1 -3.521 -7.084 -4.168 1.00 0.00 LIG
5387ATOM 6968 H27 LIG 1 -4.817 -7.238 -2.982 1.00 0.00 LIG
5388ATOM 6969 H28 LIG 1 -10.232 4.090 -3.159 1.00 0.00 LIG
5389ATOM 6970 H29 LIG 1 -11.066 5.611 -2.902 1.00 0.00 LIG
5390ATOM 6971 H30 LIG 1 -3.269 -8.783 -2.171 1.00 0.00 LIG
5391ATOM 6972 H31 LIG 1 -2.960 -7.333 -1.185 1.00 0.00 LIG
5392ATOM 6973 H32 LIG 1 -8.870 6.824 -3.098 1.00 0.00 LIG
5393ATOM 6974 H33 LIG 1 -8.050 5.253 -3.173 1.00 0.00 LIG
5394ATOM 6975 H34 LIG 1 -8.957 5.703 -1.726 1.00 0.00 LIG
5395ATOM 6976 H35 LIG 1 0.269 -8.190 -2.031 1.00 0.00 LIG
5396TER
5397REMARK Energy: -64.4193
5398REMARK SimpleFitness: -64.4193
5399REMARK FullFitness: -1964.946
5400REMARK InterFull: -46.6491
5401REMARK IntraFull: -34.4468
5402REMARK solvFull: -2222.62
5403REMARK surfFull: 338.77
5404REMARK extraFull: 0.0
5405REMARK deltaGcompsolvpol: -2222.62
5406REMARK deltaGcompsolvnonpol: 338.77
5407REMARK deltaGprotsolvpol: -2238.93
5408REMARK deltaGprotsolvnonpol: 342.183
5409REMARK deltaGligsolvpol: -5.25097
5410REMARK deltaGligsolvnonpol: 8.04362
5411REMARK deltaGvdw: -46.6491
5412REMARK deltaGelec: 0.0
5413REMARK deltaG: -8.167284
5414REMARK Cluster: 10
5415REMARK ClusterRank: 2
5416ATOM 6921 O LIG 1 -0.642 -8.123 -1.674 1.00 0.00 LIG
5417ATOM 6922 O1 LIG 1 -1.140 -7.679 -3.840 1.00 0.00 LIG
5418ATOM 6923 C LIG 1 -7.587 -0.934 -5.374 1.00 0.00 LIG
5419ATOM 6924 C1 LIG 1 -7.855 -1.613 -4.049 1.00 0.00 LIG
5420ATOM 6925 C2 LIG 1 -7.681 0.570 -5.216 1.00 0.00 LIG
5421ATOM 6926 C3 LIG 1 -6.749 -2.570 -3.657 1.00 0.00 LIG
5422ATOM 6927 C4 LIG 1 -8.064 1.218 -6.531 1.00 0.00 LIG
5423ATOM 6928 C5 LIG 1 -6.764 -3.850 -4.465 1.00 0.00 LIG
5424ATOM 6929 C6 LIG 1 -8.015 2.727 -6.445 1.00 0.00 LIG
5425ATOM 6930 C7 LIG 1 -5.923 -4.908 -3.772 1.00 0.00 LIG
5426ATOM 6931 C8 LIG 1 -9.138 3.254 -5.581 1.00 0.00 LIG
5427ATOM 6932 C9 LIG 1 -4.434 -4.592 -3.801 1.00 0.00 LIG
5428ATOM 6933 C10 LIG 1 -9.171 4.761 -5.682 1.00 0.00 LIG
5429ATOM 6934 C11 LIG 1 -3.660 -5.442 -2.807 1.00 0.00 LIG
5430ATOM 6935 C12 LIG 1 -10.309 5.376 -4.887 1.00 0.00 LIG
5431ATOM 6936 C13 LIG 1 -3.781 -6.920 -3.120 1.00 0.00 LIG
5432ATOM 6937 C14 LIG 1 -10.201 5.156 -3.389 1.00 0.00 LIG
5433ATOM 6938 C15 LIG 1 -2.912 -7.750 -2.194 1.00 0.00 LIG
5434ATOM 6939 C16 LIG 1 -8.943 5.771 -2.816 1.00 0.00 LIG
5435ATOM 6940 C17 LIG 1 -1.487 -7.775 -2.673 1.00 0.00 LIG
5436ATOM 6941 H LIG 1 -8.319 -1.277 -6.109 1.00 0.00 LIG
5437ATOM 6942 H1 LIG 1 -6.596 -1.195 -5.748 1.00 0.00 LIG
5438ATOM 6943 H2 LIG 1 -8.804 -2.150 -4.101 1.00 0.00 LIG
5439ATOM 6944 H3 LIG 1 -7.953 -0.859 -3.264 1.00 0.00 LIG
5440ATOM 6945 H4 LIG 1 -6.723 0.962 -4.865 1.00 0.00 LIG
5441ATOM 6946 H5 LIG 1 -8.426 0.817 -4.456 1.00 0.00 LIG
5442ATOM 6947 H6 LIG 1 -6.882 -2.833 -2.605 1.00 0.00 LIG
5443ATOM 6948 H7 LIG 1 -5.783 -2.067 -3.747 1.00 0.00 LIG
5444ATOM 6949 H8 LIG 1 -9.065 0.893 -6.824 1.00 0.00 LIG
5445ATOM 6950 H9 LIG 1 -7.382 0.893 -7.313 1.00 0.00 LIG
5446ATOM 6951 H10 LIG 1 -6.400 -3.673 -5.480 1.00 0.00 LIG
5447ATOM 6952 H11 LIG 1 -7.793 -4.212 -4.542 1.00 0.00 LIG
5448ATOM 6953 H12 LIG 1 -8.113 3.144 -7.451 1.00 0.00 LIG
5449ATOM 6954 H13 LIG 1 -7.051 3.054 -6.046 1.00 0.00 LIG
5450ATOM 6955 H14 LIG 1 -6.100 -5.870 -4.260 1.00 0.00 LIG
5451ATOM 6956 H15 LIG 1 -6.255 -5.005 -2.735 1.00 0.00 LIG
5452ATOM 6957 H16 LIG 1 -8.994 2.942 -4.544 1.00 0.00 LIG
5453ATOM 6958 H17 LIG 1 -10.088 2.843 -5.928 1.00 0.00 LIG
5454ATOM 6959 H18 LIG 1 -4.253 -3.544 -3.555 1.00 0.00 LIG
5455ATOM 6960 H19 LIG 1 -4.048 -4.754 -4.811 1.00 0.00 LIG
5456ATOM 6961 H20 LIG 1 -9.296 5.034 -6.733 1.00 0.00 LIG
5457ATOM 6962 H21 LIG 1 -8.208 5.169 -5.366 1.00 0.00 LIG
5458ATOM 6963 H22 LIG 1 -4.027 -5.253 -1.795 1.00 0.00 LIG
5459ATOM 6964 H23 LIG 1 -2.607 -5.148 -2.830 1.00 0.00 LIG
5460ATOM 6965 H24 LIG 1 -11.257 4.962 -5.239 1.00 0.00 LIG
5461ATOM 6966 H25 LIG 1 -10.335 6.452 -5.084 1.00 0.00 LIG
5462ATOM 6967 H26 LIG 1 -3.521 -7.084 -4.168 1.00 0.00 LIG
5463ATOM 6968 H27 LIG 1 -4.817 -7.238 -2.982 1.00 0.00 LIG
5464ATOM 6969 H28 LIG 1 -10.232 4.090 -3.159 1.00 0.00 LIG
5465ATOM 6970 H29 LIG 1 -11.066 5.611 -2.902 1.00 0.00 LIG
5466ATOM 6971 H30 LIG 1 -3.269 -8.783 -2.171 1.00 0.00 LIG
5467ATOM 6972 H31 LIG 1 -2.960 -7.333 -1.185 1.00 0.00 LIG
5468ATOM 6973 H32 LIG 1 -8.870 6.824 -3.098 1.00 0.00 LIG
5469ATOM 6974 H33 LIG 1 -8.050 5.253 -3.173 1.00 0.00 LIG
5470ATOM 6975 H34 LIG 1 -8.957 5.703 -1.726 1.00 0.00 LIG
5471ATOM 6976 H35 LIG 1 0.269 -8.190 -2.031 1.00 0.00 LIG
5472TER
5473REMARK Energy: -64.4099
5474REMARK SimpleFitness: -64.4099
5475REMARK FullFitness: -1964.9453
5476REMARK InterFull: -46.6824
5477REMARK IntraFull: -34.4339
5478REMARK solvFull: -2222.6
5479REMARK surfFull: 338.771
5480REMARK extraFull: 0.0
5481REMARK deltaGcompsolvpol: -2222.6
5482REMARK deltaGcompsolvnonpol: 338.771
5483REMARK deltaGprotsolvpol: -2238.93
5484REMARK deltaGprotsolvnonpol: 342.183
5485REMARK deltaGligsolvpol: -5.25009
5486REMARK deltaGligsolvnonpol: 8.03486
5487REMARK deltaGvdw: -46.6824
5488REMARK deltaGelec: 0.0
5489REMARK deltaG: -8.168338
5490REMARK Cluster: 10
5491REMARK ClusterRank: 3
5492ATOM 6921 O LIG 1 -0.601 -8.192 -1.739 1.00 0.00 LIG
5493ATOM 6922 O1 LIG 1 -1.135 -7.695 -3.884 1.00 0.00 LIG
5494ATOM 6923 C LIG 1 -7.609 -0.971 -5.369 1.00 0.00 LIG
5495ATOM 6924 C1 LIG 1 -7.852 -1.645 -4.037 1.00 0.00 LIG
5496ATOM 6925 C2 LIG 1 -7.679 0.535 -5.211 1.00 0.00 LIG
5497ATOM 6926 C3 LIG 1 -6.729 -2.584 -3.649 1.00 0.00 LIG
5498ATOM 6927 C4 LIG 1 -8.074 1.182 -6.522 1.00 0.00 LIG
5499ATOM 6928 C5 LIG 1 -6.744 -3.875 -4.440 1.00 0.00 LIG
5500ATOM 6929 C6 LIG 1 -8.010 2.692 -6.442 1.00 0.00 LIG
5501ATOM 6930 C7 LIG 1 -5.902 -4.923 -3.735 1.00 0.00 LIG
5502ATOM 6931 C8 LIG 1 -9.118 3.233 -5.569 1.00 0.00 LIG
5503ATOM 6932 C9 LIG 1 -4.414 -4.606 -3.770 1.00 0.00 LIG
5504ATOM 6933 C10 LIG 1 -9.143 4.739 -5.681 1.00 0.00 LIG
5505ATOM 6934 C11 LIG 1 -3.633 -5.464 -2.789 1.00 0.00 LIG
5506ATOM 6935 C12 LIG 1 -10.283 5.366 -4.896 1.00 0.00 LIG
5507ATOM 6936 C13 LIG 1 -3.758 -6.940 -3.110 1.00 0.00 LIG
5508ATOM 6937 C14 LIG 1 -10.182 5.157 -3.397 1.00 0.00 LIG
5509ATOM 6938 C15 LIG 1 -2.874 -7.776 -2.204 1.00 0.00 LIG
5510ATOM 6939 C16 LIG 1 -8.930 5.782 -2.823 1.00 0.00 LIG
5511ATOM 6940 C17 LIG 1 -1.460 -7.810 -2.713 1.00 0.00 LIG
5512ATOM 6941 H LIG 1 -8.366 -1.303 -6.083 1.00 0.00 LIG
5513ATOM 6942 H1 LIG 1 -6.633 -1.247 -5.769 1.00 0.00 LIG
5514ATOM 6943 H2 LIG 1 -8.792 -2.199 -4.077 1.00 0.00 LIG
5515ATOM 6944 H3 LIG 1 -7.956 -0.888 -3.256 1.00 0.00 LIG
5516ATOM 6945 H4 LIG 1 -6.709 0.914 -4.878 1.00 0.00 LIG
5517ATOM 6946 H5 LIG 1 -8.408 0.793 -4.440 1.00 0.00 LIG
5518ATOM 6947 H6 LIG 1 -6.844 -2.835 -2.592 1.00 0.00 LIG
5519ATOM 6948 H7 LIG 1 -5.769 -2.073 -3.761 1.00 0.00 LIG
5520ATOM 6949 H8 LIG 1 -9.083 0.866 -6.801 1.00 0.00 LIG
5521ATOM 6950 H9 LIG 1 -7.407 0.848 -7.313 1.00 0.00 LIG
5522ATOM 6951 H10 LIG 1 -6.382 -3.710 -5.457 1.00 0.00 LIG
5523ATOM 6952 H11 LIG 1 -7.773 -4.238 -4.511 1.00 0.00 LIG
5524ATOM 6953 H12 LIG 1 -8.115 3.105 -7.449 1.00 0.00 LIG
5525ATOM 6954 H13 LIG 1 -7.038 3.010 -6.056 1.00 0.00 LIG
5526ATOM 6955 H14 LIG 1 -6.079 -5.890 -4.213 1.00 0.00 LIG
5527ATOM 6956 H15 LIG 1 -6.232 -5.009 -2.696 1.00 0.00 LIG
5528ATOM 6957 H16 LIG 1 -8.966 2.927 -4.531 1.00 0.00 LIG
5529ATOM 6958 H17 LIG 1 -10.075 2.827 -5.902 1.00 0.00 LIG
5530ATOM 6959 H18 LIG 1 -4.234 -3.559 -3.517 1.00 0.00 LIG
5531ATOM 6960 H19 LIG 1 -4.034 -4.759 -4.784 1.00 0.00 LIG
5532ATOM 6961 H20 LIG 1 -9.262 5.005 -6.735 1.00 0.00 LIG
5533ATOM 6962 H21 LIG 1 -8.180 5.145 -5.364 1.00 0.00 LIG
5534ATOM 6963 H22 LIG 1 -3.991 -5.281 -1.772 1.00 0.00 LIG
5535ATOM 6964 H23 LIG 1 -2.580 -5.171 -2.818 1.00 0.00 LIG
5536ATOM 6965 H24 LIG 1 -11.231 4.950 -5.249 1.00 0.00 LIG
5537ATOM 6966 H25 LIG 1 -10.305 6.439 -5.103 1.00 0.00 LIG
5538ATOM 6967 H26 LIG 1 -3.516 -7.096 -4.164 1.00 0.00 LIG
5539ATOM 6968 H27 LIG 1 -4.792 -7.259 -2.957 1.00 0.00 LIG
5540ATOM 6969 H28 LIG 1 -10.209 4.093 -3.158 1.00 0.00 LIG
5541ATOM 6970 H29 LIG 1 -11.052 5.612 -2.917 1.00 0.00 LIG
5542ATOM 6971 H30 LIG 1 -3.237 -8.807 -2.174 1.00 0.00 LIG
5543ATOM 6972 H31 LIG 1 -2.896 -7.360 -1.194 1.00 0.00 LIG
5544ATOM 6973 H32 LIG 1 -8.861 6.835 -3.110 1.00 0.00 LIG
5545ATOM 6974 H33 LIG 1 -8.033 5.268 -3.174 1.00 0.00 LIG
5546ATOM 6975 H34 LIG 1 -8.947 5.721 -1.732 1.00 0.00 LIG
5547ATOM 6976 H35 LIG 1 0.301 -8.269 -2.115 1.00 0.00 LIG
5548TER
5549REMARK Energy: -62.9321
5550REMARK SimpleFitness: -62.9321
5551REMARK FullFitness: -1963.2068
5552REMARK InterFull: -39.566
5553REMARK IntraFull: -34.4596
5554REMARK solvFull: -2228.08
5555REMARK surfFull: 338.899
5556REMARK extraFull: 0.0
5557REMARK deltaGcompsolvpol: -2228.08
5558REMARK deltaGcompsolvnonpol: 338.899
5559REMARK deltaGprotsolvpol: -2238.93
5560REMARK deltaGprotsolvnonpol: 342.183
5561REMARK deltaGligsolvpol: -5.26621
5562REMARK deltaGligsolvnonpol: 8.04687
5563REMARK deltaGvdw: -39.566
5564REMARK deltaGelec: 0.0
5565REMARK deltaG: -7.8185434
5566REMARK Cluster: 10
5567REMARK ClusterRank: 4
5568ATOM 6921 O LIG 1 -1.501 -8.502 -2.233 1.00 0.00 LIG
5569ATOM 6922 O1 LIG 1 -3.625 -8.871 -1.532 1.00 0.00 LIG
5570ATOM 6923 C LIG 1 -7.344 0.196 -5.446 1.00 0.00 LIG
5571ATOM 6924 C1 LIG 1 -6.834 -0.869 -4.509 1.00 0.00 LIG
5572ATOM 6925 C2 LIG 1 -6.309 1.304 -5.513 1.00 0.00 LIG
5573ATOM 6926 C3 LIG 1 -7.567 -2.182 -4.693 1.00 0.00 LIG
5574ATOM 6927 C4 LIG 1 -6.607 2.318 -6.600 1.00 0.00 LIG
5575ATOM 6928 C5 LIG 1 -7.092 -3.231 -3.699 1.00 0.00 LIG
5576ATOM 6929 C6 LIG 1 -7.375 3.505 -6.066 1.00 0.00 LIG
5577ATOM 6930 C7 LIG 1 -5.609 -3.508 -3.836 1.00 0.00 LIG
5578ATOM 6931 C8 LIG 1 -8.871 3.281 -6.133 1.00 0.00 LIG
5579ATOM 6932 C9 LIG 1 -5.157 -4.588 -2.889 1.00 0.00 LIG
5580ATOM 6933 C10 LIG 1 -9.601 4.491 -5.602 1.00 0.00 LIG
5581ATOM 6934 C11 LIG 1 -3.643 -4.627 -2.923 1.00 0.00 LIG
5582ATOM 6935 C12 LIG 1 -9.544 4.524 -4.092 1.00 0.00 LIG
5583ATOM 6936 C13 LIG 1 -3.111 -5.822 -2.168 1.00 0.00 LIG
5584ATOM 6937 C14 LIG 1 -10.220 5.776 -3.599 1.00 0.00 LIG
5585ATOM 6938 C15 LIG 1 -3.183 -7.058 -3.042 1.00 0.00 LIG
5586ATOM 6939 C16 LIG 1 -10.504 5.632 -2.128 1.00 0.00 LIG
5587ATOM 6940 C17 LIG 1 -2.834 -8.273 -2.243 1.00 0.00 LIG
5588ATOM 6941 H LIG 1 -8.301 0.574 -5.084 1.00 0.00 LIG
5589ATOM 6942 H1 LIG 1 -7.510 -0.225 -6.439 1.00 0.00 LIG
5590ATOM 6943 H2 LIG 1 -6.951 -0.526 -3.482 1.00 0.00 LIG
5591ATOM 6944 H3 LIG 1 -5.766 -1.000 -4.690 1.00 0.00 LIG
5592ATOM 6945 H4 LIG 1 -5.341 0.849 -5.736 1.00 0.00 LIG
5593ATOM 6946 H5 LIG 1 -6.211 1.794 -4.542 1.00 0.00 LIG
5594ATOM 6947 H6 LIG 1 -7.411 -2.545 -5.713 1.00 0.00 LIG
5595ATOM 6948 H7 LIG 1 -8.640 -2.019 -4.564 1.00 0.00 LIG
5596ATOM 6949 H8 LIG 1 -7.132 1.855 -7.439 1.00 0.00 LIG
5597ATOM 6950 H9 LIG 1 -5.650 2.690 -6.977 1.00 0.00 LIG
5598ATOM 6951 H10 LIG 1 -7.654 -4.157 -3.851 1.00 0.00 LIG
5599ATOM 6952 H11 LIG 1 -7.296 -2.893 -2.682 1.00 0.00 LIG
5600ATOM 6953 H12 LIG 1 -7.139 4.374 -6.681 1.00 0.00 LIG
5601ATOM 6954 H13 LIG 1 -7.048 3.732 -5.049 1.00 0.00 LIG
5602ATOM 6955 H14 LIG 1 -5.025 -2.610 -3.626 1.00 0.00 LIG
5603ATOM 6956 H15 LIG 1 -5.387 -3.818 -4.859 1.00 0.00 LIG
5604ATOM 6957 H16 LIG 1 -9.164 2.401 -5.559 1.00 0.00 LIG
5605ATOM 6958 H17 LIG 1 -9.159 3.110 -7.174 1.00 0.00 LIG
5606ATOM 6959 H18 LIG 1 -5.590 -5.545 -3.189 1.00 0.00 LIG
5607ATOM 6960 H19 LIG 1 -5.499 -4.369 -1.874 1.00 0.00 LIG
5608ATOM 6961 H20 LIG 1 -10.647 4.452 -5.916 1.00 0.00 LIG
5609ATOM 6962 H21 LIG 1 -9.168 5.403 -6.015 1.00 0.00 LIG
5610ATOM 6963 H22 LIG 1 -3.258 -3.710 -2.469 1.00 0.00 LIG
5611ATOM 6964 H23 LIG 1 -3.288 -4.654 -3.957 1.00 0.00 LIG
5612ATOM 6965 H24 LIG 1 -8.515 4.503 -3.726 1.00 0.00 LIG
5613ATOM 6966 H25 LIG 1 -10.050 3.641 -3.691 1.00 0.00 LIG
5614ATOM 6967 H26 LIG 1 -3.677 -5.960 -1.242 1.00 0.00 LIG
5615ATOM 6968 H27 LIG 1 -2.070 -5.642 -1.888 1.00 0.00 LIG
5616ATOM 6969 H28 LIG 1 -11.152 5.927 -4.145 1.00 0.00 LIG
5617ATOM 6970 H29 LIG 1 -9.583 6.646 -3.782 1.00 0.00 LIG
5618ATOM 6971 H30 LIG 1 -2.518 -6.974 -3.907 1.00 0.00 LIG
5619ATOM 6972 H31 LIG 1 -4.192 -7.209 -3.430 1.00 0.00 LIG
5620ATOM 6973 H32 LIG 1 -9.577 5.471 -1.571 1.00 0.00 LIG
5621ATOM 6974 H33 LIG 1 -11.169 4.782 -1.956 1.00 0.00 LIG
5622ATOM 6975 H34 LIG 1 -10.998 6.522 -1.738 1.00 0.00 LIG
5623ATOM 6976 H35 LIG 1 -1.297 -9.242 -1.622 1.00 0.00 LIG
5624TER
5625REMARK Energy: -62.9385
5626REMARK SimpleFitness: -62.9385
5627REMARK FullFitness: -1963.1997
5628REMARK InterFull: -39.5698
5629REMARK IntraFull: -34.4577
5630REMARK solvFull: -2228.07
5631REMARK surfFull: 338.898
5632REMARK extraFull: 0.0
5633REMARK deltaGcompsolvpol: -2228.07
5634REMARK deltaGcompsolvnonpol: 338.898
5635REMARK deltaGprotsolvpol: -2238.93
5636REMARK deltaGprotsolvnonpol: 342.183
5637REMARK deltaGligsolvpol: -5.26613
5638REMARK deltaGligsolvnonpol: 8.04817
5639REMARK deltaGvdw: -39.5698
5640REMARK deltaGelec: 0.0
5641REMARK deltaG: -7.818511
5642REMARK Cluster: 10
5643REMARK ClusterRank: 5
5644ATOM 6921 O LIG 1 -1.501 -8.503 -2.234 1.00 0.00 LIG
5645ATOM 6922 O1 LIG 1 -3.626 -8.870 -1.532 1.00 0.00 LIG
5646ATOM 6923 C LIG 1 -7.350 0.195 -5.448 1.00 0.00 LIG
5647ATOM 6924 C1 LIG 1 -6.838 -0.869 -4.510 1.00 0.00 LIG
5648ATOM 6925 C2 LIG 1 -6.320 1.307 -5.514 1.00 0.00 LIG
5649ATOM 6926 C3 LIG 1 -7.568 -2.184 -4.693 1.00 0.00 LIG
5650ATOM 6927 C4 LIG 1 -6.613 2.314 -6.609 1.00 0.00 LIG
5651ATOM 6928 C5 LIG 1 -7.091 -3.232 -3.699 1.00 0.00 LIG
5652ATOM 6929 C6 LIG 1 -7.382 3.505 -6.086 1.00 0.00 LIG
5653ATOM 6930 C7 LIG 1 -5.608 -3.507 -3.837 1.00 0.00 LIG
5654ATOM 6931 C8 LIG 1 -8.877 3.277 -6.140 1.00 0.00 LIG
5655ATOM 6932 C9 LIG 1 -5.154 -4.586 -2.891 1.00 0.00 LIG
5656ATOM 6933 C10 LIG 1 -9.606 4.487 -5.607 1.00 0.00 LIG
5657ATOM 6934 C11 LIG 1 -3.640 -4.627 -2.925 1.00 0.00 LIG
5658ATOM 6935 C12 LIG 1 -9.540 4.522 -4.098 1.00 0.00 LIG
5659ATOM 6936 C13 LIG 1 -3.110 -5.822 -2.170 1.00 0.00 LIG
5660ATOM 6937 C14 LIG 1 -10.218 5.774 -3.605 1.00 0.00 LIG
5661ATOM 6938 C15 LIG 1 -3.183 -7.058 -3.044 1.00 0.00 LIG
5662ATOM 6939 C16 LIG 1 -10.497 5.631 -2.132 1.00 0.00 LIG
5663ATOM 6940 C17 LIG 1 -2.835 -8.274 -2.244 1.00 0.00 LIG
5664ATOM 6941 H LIG 1 -8.309 0.569 -5.089 1.00 0.00 LIG
5665ATOM 6942 H1 LIG 1 -7.511 -0.228 -6.442 1.00 0.00 LIG
5666ATOM 6943 H2 LIG 1 -6.956 -0.525 -3.483 1.00 0.00 LIG
5667ATOM 6944 H3 LIG 1 -5.770 -0.998 -4.690 1.00 0.00 LIG
5668ATOM 6945 H4 LIG 1 -5.347 0.855 -5.727 1.00 0.00 LIG
5669ATOM 6946 H5 LIG 1 -6.231 1.803 -4.545 1.00 0.00 LIG
5670ATOM 6947 H6 LIG 1 -7.413 -2.546 -5.713 1.00 0.00 LIG
5671ATOM 6948 H7 LIG 1 -8.642 -2.023 -4.564 1.00 0.00 LIG
5672ATOM 6949 H8 LIG 1 -7.138 1.846 -7.446 1.00 0.00 LIG
5673ATOM 6950 H9 LIG 1 -5.656 2.682 -6.986 1.00 0.00 LIG
5674ATOM 6951 H10 LIG 1 -7.651 -4.159 -3.853 1.00 0.00 LIG
5675ATOM 6952 H11 LIG 1 -7.296 -2.895 -2.682 1.00 0.00 LIG
5676ATOM 6953 H12 LIG 1 -7.151 4.368 -6.713 1.00 0.00 LIG
5677ATOM 6954 H13 LIG 1 -7.049 3.745 -5.074 1.00 0.00 LIG
5678ATOM 6955 H14 LIG 1 -5.025 -2.607 -3.627 1.00 0.00 LIG
5679ATOM 6956 H15 LIG 1 -5.385 -3.816 -4.860 1.00 0.00 LIG
5680ATOM 6957 H16 LIG 1 -9.164 2.399 -5.560 1.00 0.00 LIG
5681ATOM 6958 H17 LIG 1 -9.172 3.102 -7.178 1.00 0.00 LIG
5682ATOM 6959 H18 LIG 1 -5.588 -5.543 -3.189 1.00 0.00 LIG
5683ATOM 6960 H19 LIG 1 -5.495 -4.367 -1.875 1.00 0.00 LIG
5684ATOM 6961 H20 LIG 1 -10.654 4.443 -5.915 1.00 0.00 LIG
5685ATOM 6962 H21 LIG 1 -9.178 5.399 -6.025 1.00 0.00 LIG
5686ATOM 6963 H22 LIG 1 -3.254 -3.710 -2.472 1.00 0.00 LIG
5687ATOM 6964 H23 LIG 1 -3.287 -4.655 -3.960 1.00 0.00 LIG
5688ATOM 6965 H24 LIG 1 -8.509 4.506 -3.738 1.00 0.00 LIG
5689ATOM 6966 H25 LIG 1 -10.041 3.639 -3.692 1.00 0.00 LIG
5690ATOM 6967 H26 LIG 1 -3.677 -5.959 -1.244 1.00 0.00 LIG
5691ATOM 6968 H27 LIG 1 -2.068 -5.643 -1.890 1.00 0.00 LIG
5692ATOM 6969 H28 LIG 1 -11.153 5.921 -4.147 1.00 0.00 LIG
5693ATOM 6970 H29 LIG 1 -9.584 6.645 -3.790 1.00 0.00 LIG
5694ATOM 6971 H30 LIG 1 -2.519 -6.975 -3.909 1.00 0.00 LIG
5695ATOM 6972 H31 LIG 1 -4.193 -7.209 -3.431 1.00 0.00 LIG
5696ATOM 6973 H32 LIG 1 -9.568 5.473 -1.578 1.00 0.00 LIG
5697ATOM 6974 H33 LIG 1 -11.160 4.781 -1.958 1.00 0.00 LIG
5698ATOM 6975 H34 LIG 1 -10.992 6.520 -1.742 1.00 0.00 LIG
5699ATOM 6976 H35 LIG 1 -1.297 -9.242 -1.623 1.00 0.00 LIG
5700TER
5701REMARK Energy: -62.4981
5702REMARK SimpleFitness: -62.4981
5703REMARK FullFitness: -1962.6409
5704REMARK InterFull: -38.1963
5705REMARK IntraFull: -35.4445
5706REMARK solvFull: -2227.96
5707REMARK surfFull: 338.96
5708REMARK extraFull: 0.0
5709REMARK deltaGcompsolvpol: -2227.96
5710REMARK deltaGcompsolvnonpol: 338.96
5711REMARK deltaGprotsolvpol: -2238.93
5712REMARK deltaGprotsolvnonpol: 342.183
5713REMARK deltaGligsolvpol: -5.26201
5714REMARK deltaGligsolvnonpol: 8.04906
5715REMARK deltaGvdw: -38.1963
5716REMARK deltaGelec: 0.0
5717REMARK deltaG: -7.676312
5718REMARK Cluster: 10
5719REMARK ClusterRank: 6
5720ATOM 6921 O LIG 1 -1.316 -8.226 -2.387 1.00 0.00 LIG
5721ATOM 6922 O1 LIG 1 -3.392 -8.821 -1.701 1.00 0.00 LIG
5722ATOM 6923 C LIG 1 -7.822 0.171 -5.013 1.00 0.00 LIG
5723ATOM 6924 C1 LIG 1 -7.797 -1.083 -4.169 1.00 0.00 LIG
5724ATOM 6925 C2 LIG 1 -6.421 0.701 -5.236 1.00 0.00 LIG
5725ATOM 6926 C3 LIG 1 -7.549 -2.312 -5.015 1.00 0.00 LIG
5726ATOM 6927 C4 LIG 1 -6.407 1.940 -6.113 1.00 0.00 LIG
5727ATOM 6928 C5 LIG 1 -7.162 -3.504 -4.162 1.00 0.00 LIG
5728ATOM 6929 C6 LIG 1 -7.036 3.141 -5.437 1.00 0.00 LIG
5729ATOM 6930 C7 LIG 1 -5.750 -3.338 -3.637 1.00 0.00 LIG
5730ATOM 6931 C8 LIG 1 -8.415 3.412 -6.006 1.00 0.00 LIG
5731ATOM 6932 C9 LIG 1 -5.243 -4.632 -3.059 1.00 0.00 LIG
5732ATOM 6933 C10 LIG 1 -8.993 4.675 -5.414 1.00 0.00 LIG
5733ATOM 6934 C11 LIG 1 -3.774 -4.470 -2.723 1.00 0.00 LIG
5734ATOM 6935 C12 LIG 1 -9.427 4.490 -3.980 1.00 0.00 LIG
5735ATOM 6936 C13 LIG 1 -3.209 -5.718 -2.081 1.00 0.00 LIG
5736ATOM 6937 C14 LIG 1 -10.047 5.779 -3.496 1.00 0.00 LIG
5737ATOM 6938 C15 LIG 1 -3.120 -6.864 -3.071 1.00 0.00 LIG
5738ATOM 6939 C16 LIG 1 -10.556 5.588 -2.092 1.00 0.00 LIG
5739ATOM 6940 C17 LIG 1 -2.663 -8.107 -2.369 1.00 0.00 LIG
5740ATOM 6941 H LIG 1 -8.403 0.925 -4.479 1.00 0.00 LIG
5741ATOM 6942 H1 LIG 1 -8.318 -0.021 -5.969 1.00 0.00 LIG
5742ATOM 6943 H2 LIG 1 -8.756 -1.200 -3.656 1.00 0.00 LIG
5743ATOM 6944 H3 LIG 1 -7.030 -0.970 -3.406 1.00 0.00 LIG
5744ATOM 6945 H4 LIG 1 -5.816 -0.074 -5.706 1.00 0.00 LIG
5745ATOM 6946 H5 LIG 1 -5.949 0.924 -4.278 1.00 0.00 LIG
5746ATOM 6947 H6 LIG 1 -6.764 -2.117 -5.745 1.00 0.00 LIG
5747ATOM 6948 H7 LIG 1 -8.457 -2.545 -5.576 1.00 0.00 LIG
5748ATOM 6949 H8 LIG 1 -6.903 1.736 -7.065 1.00 0.00 LIG
5749ATOM 6950 H9 LIG 1 -5.364 2.179 -6.333 1.00 0.00 LIG
5750ATOM 6951 H10 LIG 1 -7.211 -4.408 -4.775 1.00 0.00 LIG
5751ATOM 6952 H11 LIG 1 -7.863 -3.627 -3.332 1.00 0.00 LIG
5752ATOM 6953 H12 LIG 1 -6.411 4.019 -5.621 1.00 0.00 LIG
5753ATOM 6954 H13 LIG 1 -7.076 2.991 -4.356 1.00 0.00 LIG
5754ATOM 6955 H14 LIG 1 -5.709 -2.559 -2.874 1.00 0.00 LIG
5755ATOM 6956 H15 LIG 1 -5.087 -3.028 -4.443 1.00 0.00 LIG
5756ATOM 6957 H16 LIG 1 -9.088 2.572 -5.821 1.00 0.00 LIG
5757ATOM 6958 H17 LIG 1 -8.331 3.534 -7.089 1.00 0.00 LIG
5758ATOM 6959 H18 LIG 1 -5.390 -5.434 -3.785 1.00 0.00 LIG
5759ATOM 6960 H19 LIG 1 -5.813 -4.882 -2.162 1.00 0.00 LIG
5760ATOM 6961 H20 LIG 1 -9.851 4.995 -6.011 1.00 0.00 LIG
5761ATOM 6962 H21 LIG 1 -8.244 5.465 -5.455 1.00 0.00 LIG
5762ATOM 6963 H22 LIG 1 -3.656 -3.628 -2.036 1.00 0.00 LIG
5763ATOM 6964 H23 LIG 1 -3.212 -4.234 -3.631 1.00 0.00 LIG
5764ATOM 6965 H24 LIG 1 -8.577 4.232 -3.344 1.00 0.00 LIG
5765ATOM 6966 H25 LIG 1 -10.150 3.675 -3.910 1.00 0.00 LIG
5766ATOM 6967 H26 LIG 1 -3.827 -6.000 -1.224 1.00 0.00 LIG
5767ATOM 6968 H27 LIG 1 -2.210 -5.498 -1.693 1.00 0.00 LIG
5768ATOM 6969 H28 LIG 1 -10.871 6.065 -4.154 1.00 0.00 LIG
5769ATOM 6970 H29 LIG 1 -9.308 6.584 -3.520 1.00 0.00 LIG
5770ATOM 6971 H30 LIG 1 -2.442 -6.627 -3.897 1.00 0.00 LIG
5771ATOM 6972 H31 LIG 1 -4.091 -7.093 -3.512 1.00 0.00 LIG
5772ATOM 6973 H32 LIG 1 -9.731 5.338 -1.422 1.00 0.00 LIG
5773ATOM 6974 H33 LIG 1 -11.291 4.780 -2.061 1.00 0.00 LIG
5774ATOM 6975 H34 LIG 1 -11.034 6.496 -1.725 1.00 0.00 LIG
5775ATOM 6976 H35 LIG 1 -1.045 -8.991 -1.837 1.00 0.00 LIG
5776TER
5777REMARK Energy: -62.4981
5778REMARK SimpleFitness: -62.4981
5779REMARK FullFitness: -1962.6409
5780REMARK InterFull: -38.1963
5781REMARK IntraFull: -35.4445
5782REMARK solvFull: -2227.96
5783REMARK surfFull: 338.96
5784REMARK extraFull: 0.0
5785REMARK deltaGcompsolvpol: -2227.96
5786REMARK deltaGcompsolvnonpol: 338.96
5787REMARK deltaGprotsolvpol: -2238.93
5788REMARK deltaGprotsolvnonpol: 342.183
5789REMARK deltaGligsolvpol: -5.26201
5790REMARK deltaGligsolvnonpol: 8.04906
5791REMARK deltaGvdw: -38.1963
5792REMARK deltaGelec: 0.0
5793REMARK deltaG: -7.676312
5794REMARK Cluster: 10
5795REMARK ClusterRank: 7
5796ATOM 6921 O LIG 1 -1.316 -8.226 -2.387 1.00 0.00 LIG
5797ATOM 6922 O1 LIG 1 -3.392 -8.821 -1.701 1.00 0.00 LIG
5798ATOM 6923 C LIG 1 -7.822 0.171 -5.013 1.00 0.00 LIG
5799ATOM 6924 C1 LIG 1 -7.797 -1.083 -4.169 1.00 0.00 LIG
5800ATOM 6925 C2 LIG 1 -6.421 0.701 -5.236 1.00 0.00 LIG
5801ATOM 6926 C3 LIG 1 -7.549 -2.312 -5.015 1.00 0.00 LIG
5802ATOM 6927 C4 LIG 1 -6.407 1.940 -6.113 1.00 0.00 LIG
5803ATOM 6928 C5 LIG 1 -7.162 -3.504 -4.162 1.00 0.00 LIG
5804ATOM 6929 C6 LIG 1 -7.036 3.141 -5.437 1.00 0.00 LIG
5805ATOM 6930 C7 LIG 1 -5.750 -3.338 -3.637 1.00 0.00 LIG
5806ATOM 6931 C8 LIG 1 -8.415 3.412 -6.006 1.00 0.00 LIG
5807ATOM 6932 C9 LIG 1 -5.243 -4.632 -3.059 1.00 0.00 LIG
5808ATOM 6933 C10 LIG 1 -8.993 4.675 -5.414 1.00 0.00 LIG
5809ATOM 6934 C11 LIG 1 -3.774 -4.470 -2.723 1.00 0.00 LIG
5810ATOM 6935 C12 LIG 1 -9.427 4.490 -3.980 1.00 0.00 LIG
5811ATOM 6936 C13 LIG 1 -3.209 -5.718 -2.081 1.00 0.00 LIG
5812ATOM 6937 C14 LIG 1 -10.047 5.779 -3.496 1.00 0.00 LIG
5813ATOM 6938 C15 LIG 1 -3.120 -6.864 -3.071 1.00 0.00 LIG
5814ATOM 6939 C16 LIG 1 -10.556 5.588 -2.092 1.00 0.00 LIG
5815ATOM 6940 C17 LIG 1 -2.663 -8.107 -2.369 1.00 0.00 LIG
5816ATOM 6941 H LIG 1 -8.403 0.925 -4.479 1.00 0.00 LIG
5817ATOM 6942 H1 LIG 1 -8.318 -0.021 -5.969 1.00 0.00 LIG
5818ATOM 6943 H2 LIG 1 -8.756 -1.200 -3.656 1.00 0.00 LIG
5819ATOM 6944 H3 LIG 1 -7.030 -0.970 -3.406 1.00 0.00 LIG
5820ATOM 6945 H4 LIG 1 -5.816 -0.074 -5.706 1.00 0.00 LIG
5821ATOM 6946 H5 LIG 1 -5.949 0.924 -4.278 1.00 0.00 LIG
5822ATOM 6947 H6 LIG 1 -6.764 -2.117 -5.745 1.00 0.00 LIG
5823ATOM 6948 H7 LIG 1 -8.457 -2.545 -5.576 1.00 0.00 LIG
5824ATOM 6949 H8 LIG 1 -6.903 1.736 -7.065 1.00 0.00 LIG
5825ATOM 6950 H9 LIG 1 -5.364 2.179 -6.333 1.00 0.00 LIG
5826ATOM 6951 H10 LIG 1 -7.211 -4.408 -4.775 1.00 0.00 LIG
5827ATOM 6952 H11 LIG 1 -7.863 -3.627 -3.332 1.00 0.00 LIG
5828ATOM 6953 H12 LIG 1 -6.411 4.019 -5.621 1.00 0.00 LIG
5829ATOM 6954 H13 LIG 1 -7.076 2.991 -4.356 1.00 0.00 LIG
5830ATOM 6955 H14 LIG 1 -5.709 -2.559 -2.874 1.00 0.00 LIG
5831ATOM 6956 H15 LIG 1 -5.087 -3.028 -4.443 1.00 0.00 LIG
5832ATOM 6957 H16 LIG 1 -9.088 2.572 -5.821 1.00 0.00 LIG
5833ATOM 6958 H17 LIG 1 -8.331 3.534 -7.089 1.00 0.00 LIG
5834ATOM 6959 H18 LIG 1 -5.390 -5.434 -3.785 1.00 0.00 LIG
5835ATOM 6960 H19 LIG 1 -5.813 -4.882 -2.162 1.00 0.00 LIG
5836ATOM 6961 H20 LIG 1 -9.851 4.995 -6.011 1.00 0.00 LIG
5837ATOM 6962 H21 LIG 1 -8.244 5.465 -5.455 1.00 0.00 LIG
5838ATOM 6963 H22 LIG 1 -3.656 -3.628 -2.036 1.00 0.00 LIG
5839ATOM 6964 H23 LIG 1 -3.212 -4.234 -3.631 1.00 0.00 LIG
5840ATOM 6965 H24 LIG 1 -8.577 4.232 -3.344 1.00 0.00 LIG
5841ATOM 6966 H25 LIG 1 -10.150 3.675 -3.910 1.00 0.00 LIG
5842ATOM 6967 H26 LIG 1 -3.827 -6.000 -1.224 1.00 0.00 LIG
5843ATOM 6968 H27 LIG 1 -2.210 -5.498 -1.693 1.00 0.00 LIG
5844ATOM 6969 H28 LIG 1 -10.871 6.065 -4.154 1.00 0.00 LIG
5845ATOM 6970 H29 LIG 1 -9.308 6.584 -3.520 1.00 0.00 LIG
5846ATOM 6971 H30 LIG 1 -2.442 -6.627 -3.897 1.00 0.00 LIG
5847ATOM 6972 H31 LIG 1 -4.091 -7.093 -3.512 1.00 0.00 LIG
5848ATOM 6973 H32 LIG 1 -9.731 5.338 -1.422 1.00 0.00 LIG
5849ATOM 6974 H33 LIG 1 -11.291 4.780 -2.061 1.00 0.00 LIG
5850ATOM 6975 H34 LIG 1 -11.034 6.496 -1.725 1.00 0.00 LIG
5851ATOM 6976 H35 LIG 1 -1.045 -8.991 -1.837 1.00 0.00 LIG
5852TER
5853REMARK Energy: -67.5696
5854REMARK SimpleFitness: -67.5696
5855REMARK FullFitness: -1964.9583
5856REMARK InterFull: -51.037
5857REMARK IntraFull: -34.9133
5858REMARK solvFull: -2219.0
5859REMARK surfFull: 339.992
5860REMARK extraFull: 0.0
5861REMARK deltaGcompsolvpol: -2219.0
5862REMARK deltaGcompsolvnonpol: 339.992
5863REMARK deltaGprotsolvpol: -2238.93
5864REMARK deltaGprotsolvnonpol: 342.183
5865REMARK deltaGligsolvpol: -5.24752
5866REMARK deltaGligsolvnonpol: 8.09465
5867REMARK deltaGvdw: -51.037
5868REMARK deltaGelec: 0.0
5869REMARK deltaG: -8.250263
5870REMARK Cluster: 11
5871REMARK ClusterRank: 0
5872ATOM 6921 O LIG 1 -7.420 -4.556 -3.381 1.00 0.00 LIG
5873ATOM 6922 O1 LIG 1 -6.680 -6.396 -4.474 1.00 0.00 LIG
5874ATOM 6923 C LIG 1 0.731 -11.676 -2.147 1.00 0.00 LIG
5875ATOM 6924 C1 LIG 1 0.705 -10.201 -1.845 1.00 0.00 LIG
5876ATOM 6925 C2 LIG 1 2.033 -12.252 -1.632 1.00 0.00 LIG
5877ATOM 6926 C3 LIG 1 -0.595 -9.586 -2.299 1.00 0.00 LIG
5878ATOM 6927 C4 LIG 1 2.115 -13.752 -1.849 1.00 0.00 LIG
5879ATOM 6928 C5 LIG 1 -0.566 -8.125 -1.946 1.00 0.00 LIG
5880ATOM 6929 C6 LIG 1 2.028 -14.182 -3.303 1.00 0.00 LIG
5881ATOM 6930 C7 LIG 1 -1.636 -7.325 -2.656 1.00 0.00 LIG
5882ATOM 6931 C8 LIG 1 3.172 -13.644 -4.145 1.00 0.00 LIG
5883ATOM 6932 C9 LIG 1 -3.026 -7.898 -2.509 1.00 0.00 LIG
5884ATOM 6933 C10 LIG 1 2.964 -13.913 -5.624 1.00 0.00 LIG
5885ATOM 6934 C11 LIG 1 -4.067 -6.796 -2.501 1.00 0.00 LIG
5886ATOM 6935 C12 LIG 1 3.092 -15.382 -5.979 1.00 0.00 LIG
5887ATOM 6936 C13 LIG 1 -3.996 -5.851 -3.691 1.00 0.00 LIG
5888ATOM 6937 C14 LIG 1 1.738 -16.041 -6.149 1.00 0.00 LIG
5889ATOM 6938 C15 LIG 1 -5.086 -4.797 -3.584 1.00 0.00 LIG
5890ATOM 6939 C16 LIG 1 1.920 -17.452 -6.653 1.00 0.00 LIG
5891ATOM 6940 C17 LIG 1 -6.449 -5.386 -3.827 1.00 0.00 LIG
5892ATOM 6941 H LIG 1 0.633 -11.820 -3.226 1.00 0.00 LIG
5893ATOM 6942 H1 LIG 1 -0.114 -12.175 -1.665 1.00 0.00 LIG
5894ATOM 6943 H2 LIG 1 1.546 -9.707 -2.338 1.00 0.00 LIG
5895ATOM 6944 H3 LIG 1 0.820 -10.044 -0.771 1.00 0.00 LIG
5896ATOM 6945 H4 LIG 1 2.109 -12.050 -0.560 1.00 0.00 LIG
5897ATOM 6946 H5 LIG 1 2.877 -11.744 -2.105 1.00 0.00 LIG
5898ATOM 6947 H6 LIG 1 -1.426 -10.057 -1.779 1.00 0.00 LIG
5899ATOM 6948 H7 LIG 1 -0.740 -9.730 -3.372 1.00 0.00 LIG
5900ATOM 6949 H8 LIG 1 1.299 -14.226 -1.298 1.00 0.00 LIG
5901ATOM 6950 H9 LIG 1 3.049 -14.123 -1.420 1.00 0.00 LIG
5902ATOM 6951 H10 LIG 1 0.413 -7.719 -2.207 1.00 0.00 LIG
5903ATOM 6952 H11 LIG 1 -0.680 -8.015 -0.865 1.00 0.00 LIG
5904ATOM 6953 H12 LIG 1 1.073 -13.876 -3.738 1.00 0.00 LIG
5905ATOM 6954 H13 LIG 1 2.046 -15.274 -3.329 1.00 0.00 LIG
5906ATOM 6955 H14 LIG 1 -1.390 -7.256 -3.719 1.00 0.00 LIG
5907ATOM 6956 H15 LIG 1 -1.619 -6.312 -2.249 1.00 0.00 LIG
5908ATOM 6957 H16 LIG 1 4.114 -14.088 -3.814 1.00 0.00 LIG
5909ATOM 6958 H17 LIG 1 3.260 -12.564 -4.017 1.00 0.00 LIG
5910ATOM 6959 H18 LIG 1 -3.110 -8.457 -1.573 1.00 0.00 LIG
5911ATOM 6960 H19 LIG 1 -3.224 -8.595 -3.327 1.00 0.00 LIG
5912ATOM 6961 H20 LIG 1 3.734 -13.362 -6.171 1.00 0.00 LIG
5913ATOM 6962 H21 LIG 1 1.995 -13.524 -5.946 1.00 0.00 LIG
5914ATOM 6963 H22 LIG 1 -3.953 -6.211 -1.584 1.00 0.00 LIG
5915ATOM 6964 H23 LIG 1 -5.052 -7.266 -2.463 1.00 0.00 LIG
5916ATOM 6965 H24 LIG 1 3.689 -15.914 -5.233 1.00 0.00 LIG
5917ATOM 6966 H25 LIG 1 3.622 -15.458 -6.931 1.00 0.00 LIG
5918ATOM 6967 H26 LIG 1 -4.078 -6.410 -4.626 1.00 0.00 LIG
5919ATOM 6968 H27 LIG 1 -3.034 -5.334 -3.708 1.00 0.00 LIG
5920ATOM 6969 H28 LIG 1 1.135 -15.472 -6.859 1.00 0.00 LIG
5921ATOM 6970 H29 LIG 1 1.196 -16.060 -5.202 1.00 0.00 LIG
5922ATOM 6971 H30 LIG 1 -4.920 -4.013 -4.329 1.00 0.00 LIG
5923ATOM 6972 H31 LIG 1 -5.058 -4.351 -2.585 1.00 0.00 LIG
5924ATOM 6973 H32 LIG 1 2.527 -18.032 -5.953 1.00 0.00 LIG
5925ATOM 6974 H33 LIG 1 2.423 -17.448 -7.624 1.00 0.00 LIG
5926ATOM 6975 H34 LIG 1 0.950 -17.943 -6.767 1.00 0.00 LIG
5927ATOM 6976 H35 LIG 1 -8.297 -4.937 -3.596 1.00 0.00 LIG
5928TER
5929REMARK Energy: -67.4941
5930REMARK SimpleFitness: -67.4941
5931REMARK FullFitness: -1964.8524
5932REMARK InterFull: -50.9399
5933REMARK IntraFull: -35.1176
5934REMARK solvFull: -2218.76
5935REMARK surfFull: 339.965
5936REMARK extraFull: 0.0
5937REMARK deltaGcompsolvpol: -2218.76
5938REMARK deltaGcompsolvnonpol: 339.965
5939REMARK deltaGprotsolvpol: -2238.93
5940REMARK deltaGprotsolvnonpol: 342.183
5941REMARK deltaGligsolvpol: -5.24699
5942REMARK deltaGligsolvnonpol: 8.0916
5943REMARK deltaGvdw: -50.9399
5944REMARK deltaGelec: 0.0
5945REMARK deltaG: -8.228689
5946REMARK Cluster: 11
5947REMARK ClusterRank: 1
5948ATOM 6921 O LIG 1 -7.458 -4.644 -3.290 1.00 0.00 LIG
5949ATOM 6922 O1 LIG 1 -6.702 -6.433 -4.453 1.00 0.00 LIG
5950ATOM 6923 C LIG 1 0.724 -11.687 -2.160 1.00 0.00 LIG
5951ATOM 6924 C1 LIG 1 0.706 -10.209 -1.862 1.00 0.00 LIG
5952ATOM 6925 C2 LIG 1 2.038 -12.263 -1.675 1.00 0.00 LIG
5953ATOM 6926 C3 LIG 1 -0.597 -9.592 -2.308 1.00 0.00 LIG
5954ATOM 6927 C4 LIG 1 2.097 -13.768 -1.858 1.00 0.00 LIG
5955ATOM 6928 C5 LIG 1 -0.564 -8.130 -1.961 1.00 0.00 LIG
5956ATOM 6929 C6 LIG 1 1.968 -14.231 -3.299 1.00 0.00 LIG
5957ATOM 6930 C7 LIG 1 -1.639 -7.332 -2.668 1.00 0.00 LIG
5958ATOM 6931 C8 LIG 1 3.107 -13.737 -4.174 1.00 0.00 LIG
5959ATOM 6932 C9 LIG 1 -3.025 -7.910 -2.509 1.00 0.00 LIG
5960ATOM 6933 C10 LIG 1 2.893 -14.087 -5.635 1.00 0.00 LIG
5961ATOM 6934 C11 LIG 1 -4.071 -6.814 -2.488 1.00 0.00 LIG
5962ATOM 6935 C12 LIG 1 2.997 -15.577 -5.898 1.00 0.00 LIG
5963ATOM 6936 C13 LIG 1 -4.019 -5.862 -3.674 1.00 0.00 LIG
5964ATOM 6937 C14 LIG 1 1.631 -16.201 -6.101 1.00 0.00 LIG
5965ATOM 6938 C15 LIG 1 -5.123 -4.824 -3.554 1.00 0.00 LIG
5966ATOM 6939 C16 LIG 1 1.789 -17.665 -6.432 1.00 0.00 LIG
5967ATOM 6940 C17 LIG 1 -6.480 -5.435 -3.786 1.00 0.00 LIG
5968ATOM 6941 H LIG 1 0.600 -11.837 -3.235 1.00 0.00 LIG
5969ATOM 6942 H1 LIG 1 -0.109 -12.182 -1.654 1.00 0.00 LIG
5970ATOM 6943 H2 LIG 1 1.544 -9.720 -2.364 1.00 0.00 LIG
5971ATOM 6944 H3 LIG 1 0.829 -10.050 -0.789 1.00 0.00 LIG
5972ATOM 6945 H4 LIG 1 2.153 -12.036 -0.612 1.00 0.00 LIG
5973ATOM 6946 H5 LIG 1 2.869 -11.774 -2.189 1.00 0.00 LIG
5974ATOM 6947 H6 LIG 1 -1.424 -10.060 -1.779 1.00 0.00 LIG
5975ATOM 6948 H7 LIG 1 -0.750 -9.740 -3.378 1.00 0.00 LIG
5976ATOM 6949 H8 LIG 1 1.288 -14.217 -1.276 1.00 0.00 LIG
5977ATOM 6950 H9 LIG 1 3.037 -14.140 -1.444 1.00 0.00 LIG
5978ATOM 6951 H10 LIG 1 0.414 -7.726 -2.232 1.00 0.00 LIG
5979ATOM 6952 H11 LIG 1 -0.669 -8.016 -0.880 1.00 0.00 LIG
5980ATOM 6953 H12 LIG 1 1.012 -13.916 -3.723 1.00 0.00 LIG
5981ATOM 6954 H13 LIG 1 1.963 -15.324 -3.297 1.00 0.00 LIG
5982ATOM 6955 H14 LIG 1 -1.400 -7.265 -3.733 1.00 0.00 LIG
5983ATOM 6956 H15 LIG 1 -1.622 -6.318 -2.263 1.00 0.00 LIG
5984ATOM 6957 H16 LIG 1 4.052 -14.161 -3.824 1.00 0.00 LIG
5985ATOM 6958 H17 LIG 1 3.193 -12.651 -4.103 1.00 0.00 LIG
5986ATOM 6959 H18 LIG 1 -3.100 -8.471 -1.573 1.00 0.00 LIG
5987ATOM 6960 H19 LIG 1 -3.228 -8.605 -3.327 1.00 0.00 LIG
5988ATOM 6961 H20 LIG 1 3.668 -13.581 -6.217 1.00 0.00 LIG
5989ATOM 6962 H21 LIG 1 1.927 -13.705 -5.976 1.00 0.00 LIG
5990ATOM 6963 H22 LIG 1 -3.949 -6.231 -1.571 1.00 0.00 LIG
5991ATOM 6964 H23 LIG 1 -5.054 -7.289 -2.439 1.00 0.00 LIG
5992ATOM 6965 H24 LIG 1 3.534 -16.080 -5.089 1.00 0.00 LIG
5993ATOM 6966 H25 LIG 1 3.573 -15.727 -6.813 1.00 0.00 LIG
5994ATOM 6967 H26 LIG 1 -4.100 -6.418 -4.610 1.00 0.00 LIG
5995ATOM 6968 H27 LIG 1 -3.063 -5.334 -3.694 1.00 0.00 LIG
5996ATOM 6969 H28 LIG 1 1.110 -15.694 -6.915 1.00 0.00 LIG
5997ATOM 6970 H29 LIG 1 1.021 -16.093 -5.202 1.00 0.00 LIG
5998ATOM 6971 H30 LIG 1 -4.978 -4.037 -4.299 1.00 0.00 LIG
5999ATOM 6972 H31 LIG 1 -5.093 -4.378 -2.555 1.00 0.00 LIG
6000ATOM 6973 H32 LIG 1 2.301 -18.187 -5.619 1.00 0.00 LIG
6001ATOM 6974 H33 LIG 1 2.377 -17.788 -7.345 1.00 0.00 LIG
6002ATOM 6975 H34 LIG 1 0.810 -18.128 -6.582 1.00 0.00 LIG
6003ATOM 6976 H35 LIG 1 -8.331 -5.042 -3.490 1.00 0.00 LIG
6004TER
6005REMARK Energy: -63.9781
6006REMARK SimpleFitness: -63.9781
6007REMARK FullFitness: -1964.7747
6008REMARK InterFull: -44.7693
6009REMARK IntraFull: -36.3354
6010REMARK solvFull: -2222.71
6011REMARK surfFull: 339.04
6012REMARK extraFull: 0.0
6013REMARK deltaGcompsolvpol: -2222.71
6014REMARK deltaGcompsolvnonpol: 339.04
6015REMARK deltaGprotsolvpol: -2238.93
6016REMARK deltaGprotsolvnonpol: 342.183
6017REMARK deltaGligsolvpol: -5.16307
6018REMARK deltaGligsolvnonpol: 8.1092
6019REMARK deltaGvdw: -44.7693
6020REMARK deltaGelec: 0.0
6021REMARK deltaG: -7.9809923
6022REMARK Cluster: 12
6023REMARK ClusterRank: 0
6024ATOM 6921 O LIG 1 -1.505 -10.397 -4.051 1.00 0.00 LIG
6025ATOM 6922 O1 LIG 1 -1.990 -8.335 -4.853 1.00 0.00 LIG
6026ATOM 6923 C LIG 1 -7.395 -3.181 -4.592 1.00 0.00 LIG
6027ATOM 6924 C1 LIG 1 -6.035 -3.424 -3.971 1.00 0.00 LIG
6028ATOM 6925 C2 LIG 1 -7.906 -1.777 -4.338 1.00 0.00 LIG
6029ATOM 6926 C3 LIG 1 -5.528 -4.788 -4.393 1.00 0.00 LIG
6030ATOM 6927 C4 LIG 1 -7.000 -0.727 -4.943 1.00 0.00 LIG
6031ATOM 6928 C5 LIG 1 -4.010 -4.856 -4.350 1.00 0.00 LIG
6032ATOM 6929 C6 LIG 1 -7.763 0.561 -5.121 1.00 0.00 LIG
6033ATOM 6930 C7 LIG 1 -3.411 -4.558 -2.984 1.00 0.00 LIG
6034ATOM 6931 C8 LIG 1 -6.851 1.680 -5.579 1.00 0.00 LIG
6035ATOM 6932 C9 LIG 1 -3.822 -5.548 -1.918 1.00 0.00 LIG
6036ATOM 6933 C10 LIG 1 -7.416 3.037 -5.201 1.00 0.00 LIG
6037ATOM 6934 C11 LIG 1 -3.467 -6.999 -2.210 1.00 0.00 LIG
6038ATOM 6935 C12 LIG 1 -8.807 3.270 -5.765 1.00 0.00 LIG
6039ATOM 6936 C13 LIG 1 -1.968 -7.200 -2.316 1.00 0.00 LIG
6040ATOM 6937 C14 LIG 1 -9.316 4.646 -5.390 1.00 0.00 LIG
6041ATOM 6938 C15 LIG 1 -1.620 -8.664 -2.478 1.00 0.00 LIG
6042ATOM 6939 C16 LIG 1 -9.647 4.748 -3.917 1.00 0.00 LIG
6043ATOM 6940 C17 LIG 1 -1.787 -9.083 -3.908 1.00 0.00 LIG
6044ATOM 6941 H LIG 1 -8.109 -3.907 -4.193 1.00 0.00 LIG
6045ATOM 6942 H1 LIG 1 -7.335 -3.346 -5.671 1.00 0.00 LIG
6046ATOM 6943 H2 LIG 1 -6.103 -3.360 -2.881 1.00 0.00 LIG
6047ATOM 6944 H3 LIG 1 -5.322 -2.664 -4.294 1.00 0.00 LIG
6048ATOM 6945 H4 LIG 1 -8.001 -1.598 -3.266 1.00 0.00 LIG
6049ATOM 6946 H5 LIG 1 -8.905 -1.686 -4.771 1.00 0.00 LIG
6050ATOM 6947 H6 LIG 1 -5.845 -4.992 -5.419 1.00 0.00 LIG
6051ATOM 6948 H7 LIG 1 -5.974 -5.563 -3.764 1.00 0.00 LIG
6052ATOM 6949 H8 LIG 1 -6.634 -1.066 -5.910 1.00 0.00 LIG
6053ATOM 6950 H9 LIG 1 -6.132 -0.562 -4.299 1.00 0.00 LIG
6054ATOM 6951 H10 LIG 1 -3.612 -4.129 -5.060 1.00 0.00 LIG
6055ATOM 6952 H11 LIG 1 -3.682 -5.837 -4.702 1.00 0.00 LIG
6056ATOM 6953 H12 LIG 1 -8.245 0.825 -4.178 1.00 0.00 LIG
6057ATOM 6954 H13 LIG 1 -8.556 0.411 -5.857 1.00 0.00 LIG
6058ATOM 6955 H14 LIG 1 -3.693 -3.553 -2.660 1.00 0.00 LIG
6059ATOM 6956 H15 LIG 1 -2.326 -4.549 -3.058 1.00 0.00 LIG
6060ATOM 6957 H16 LIG 1 -6.712 1.620 -6.661 1.00 0.00 LIG
6061ATOM 6958 H17 LIG 1 -5.867 1.569 -5.116 1.00 0.00 LIG
6062ATOM 6959 H18 LIG 1 -4.897 -5.460 -1.780 1.00 0.00 LIG
6063ATOM 6960 H19 LIG 1 -3.359 -5.249 -0.976 1.00 0.00 LIG
6064ATOM 6961 H20 LIG 1 -6.743 3.821 -5.559 1.00 0.00 LIG
6065ATOM 6962 H21 LIG 1 -7.443 3.110 -4.114 1.00 0.00 LIG
6066ATOM 6963 H22 LIG 1 -3.959 -7.343 -3.123 1.00 0.00 LIG
6067ATOM 6964 H23 LIG 1 -3.848 -7.623 -1.397 1.00 0.00 LIG
6068ATOM 6965 H24 LIG 1 -9.514 2.524 -5.397 1.00 0.00 LIG
6069ATOM 6966 H25 LIG 1 -8.769 3.182 -6.854 1.00 0.00 LIG
6070ATOM 6967 H26 LIG 1 -1.491 -6.827 -1.411 1.00 0.00 LIG
6071ATOM 6968 H27 LIG 1 -1.567 -6.616 -3.144 1.00 0.00 LIG
6072ATOM 6969 H28 LIG 1 -10.216 4.866 -5.971 1.00 0.00 LIG
6073ATOM 6970 H29 LIG 1 -8.563 5.392 -5.642 1.00 0.00 LIG
6074ATOM 6971 H30 LIG 1 -2.261 -9.279 -1.839 1.00 0.00 LIG
6075ATOM 6972 H31 LIG 1 -0.573 -8.818 -2.203 1.00 0.00 LIG
6076ATOM 6973 H32 LIG 1 -8.750 4.646 -3.300 1.00 0.00 LIG
6077ATOM 6974 H33 LIG 1 -10.353 3.968 -3.626 1.00 0.00 LIG
6078ATOM 6975 H34 LIG 1 -10.096 5.721 -3.698 1.00 0.00 LIG
6079ATOM 6976 H35 LIG 1 -1.559 -10.657 -4.993 1.00 0.00 LIG
6080TER
6081REMARK Energy: -55.2961
6082REMARK SimpleFitness: -55.2961
6083REMARK FullFitness: -1956.0559
6084REMARK InterFull: -40.1844
6085REMARK IntraFull: -29.1845
6086REMARK solvFull: -2225.72
6087REMARK surfFull: 339.033
6088REMARK extraFull: 0.0
6089REMARK deltaGcompsolvpol: -2225.72
6090REMARK deltaGcompsolvnonpol: 339.033
6091REMARK deltaGprotsolvpol: -2238.93
6092REMARK deltaGprotsolvnonpol: 342.183
6093REMARK deltaGligsolvpol: -5.29466
6094REMARK deltaGligsolvnonpol: 8.15632
6095REMARK deltaGvdw: -40.1844
6096REMARK deltaGelec: 0.0
6097REMARK deltaG: -7.7285414
6098REMARK Cluster: 12
6099REMARK ClusterRank: 1
6100ATOM 6921 O LIG 1 -0.819 -10.186 -3.002 1.00 0.00 LIG
6101ATOM 6922 O1 LIG 1 0.014 -9.070 -1.228 1.00 0.00 LIG
6102ATOM 6923 C LIG 1 -7.762 -3.641 -4.158 1.00 0.00 LIG
6103ATOM 6924 C1 LIG 1 -6.693 -3.642 -3.089 1.00 0.00 LIG
6104ATOM 6925 C2 LIG 1 -7.607 -2.525 -5.170 1.00 0.00 LIG
6105ATOM 6926 C3 LIG 1 -5.468 -4.374 -3.561 1.00 0.00 LIG
6106ATOM 6927 C4 LIG 1 -7.765 -1.145 -4.557 1.00 0.00 LIG
6107ATOM 6928 C5 LIG 1 -4.335 -4.055 -2.615 1.00 0.00 LIG
6108ATOM 6929 C6 LIG 1 -7.678 -0.110 -5.654 1.00 0.00 LIG
6109ATOM 6930 C7 LIG 1 -3.169 -4.975 -2.875 1.00 0.00 LIG
6110ATOM 6931 C8 LIG 1 -7.720 1.293 -5.107 1.00 0.00 LIG
6111ATOM 6932 C9 LIG 1 -3.279 -6.226 -2.028 1.00 0.00 LIG
6112ATOM 6933 C10 LIG 1 -7.787 2.303 -6.234 1.00 0.00 LIG
6113ATOM 6934 C11 LIG 1 -3.410 -7.515 -2.816 1.00 0.00 LIG
6114ATOM 6935 C12 LIG 1 -7.779 3.710 -5.672 1.00 0.00 LIG
6115ATOM 6936 C13 LIG 1 -2.251 -7.808 -3.761 1.00 0.00 LIG
6116ATOM 6937 C14 LIG 1 -9.136 4.083 -5.108 1.00 0.00 LIG
6117ATOM 6938 C15 LIG 1 -0.897 -7.843 -3.069 1.00 0.00 LIG
6118ATOM 6939 C16 LIG 1 -8.971 4.846 -3.817 1.00 0.00 LIG
6119ATOM 6940 C17 LIG 1 -0.636 -9.073 -2.258 1.00 0.00 LIG
6120ATOM 6941 H LIG 1 -8.726 -3.524 -3.677 1.00 0.00 LIG
6121ATOM 6942 H1 LIG 1 -7.771 -4.605 -4.671 1.00 0.00 LIG
6122ATOM 6943 H2 LIG 1 -7.075 -4.149 -2.199 1.00 0.00 LIG
6123ATOM 6944 H3 LIG 1 -6.420 -2.632 -2.791 1.00 0.00 LIG
6124ATOM 6945 H4 LIG 1 -8.360 -2.659 -5.950 1.00 0.00 LIG
6125ATOM 6946 H5 LIG 1 -6.638 -2.604 -5.657 1.00 0.00 LIG
6126ATOM 6947 H6 LIG 1 -5.200 -4.068 -4.574 1.00 0.00 LIG
6127ATOM 6948 H7 LIG 1 -5.675 -5.447 -3.582 1.00 0.00 LIG
6128ATOM 6949 H8 LIG 1 -6.974 -0.949 -3.830 1.00 0.00 LIG
6129ATOM 6950 H9 LIG 1 -8.723 -1.071 -4.034 1.00 0.00 LIG
6130ATOM 6951 H10 LIG 1 -4.665 -4.133 -1.577 1.00 0.00 LIG
6131ATOM 6952 H11 LIG 1 -4.026 -3.019 -2.775 1.00 0.00 LIG
6132ATOM 6953 H12 LIG 1 -8.479 -0.263 -6.382 1.00 0.00 LIG
6133ATOM 6954 H13 LIG 1 -6.730 -0.238 -6.168 1.00 0.00 LIG
6134ATOM 6955 H14 LIG 1 -2.256 -4.453 -2.578 1.00 0.00 LIG
6135ATOM 6956 H15 LIG 1 -3.097 -5.195 -3.942 1.00 0.00 LIG
6136ATOM 6957 H16 LIG 1 -6.814 1.474 -4.524 1.00 0.00 LIG
6137ATOM 6958 H17 LIG 1 -8.573 1.404 -4.434 1.00 0.00 LIG
6138ATOM 6959 H18 LIG 1 -4.120 -6.142 -1.339 1.00 0.00 LIG
6139ATOM 6960 H19 LIG 1 -2.386 -6.281 -1.413 1.00 0.00 LIG
6140ATOM 6961 H20 LIG 1 -8.682 2.140 -6.841 1.00 0.00 LIG
6141ATOM 6962 H21 LIG 1 -6.919 2.168 -6.883 1.00 0.00 LIG
6142ATOM 6963 H22 LIG 1 -4.338 -7.467 -3.388 1.00 0.00 LIG
6143ATOM 6964 H23 LIG 1 -3.512 -8.343 -2.109 1.00 0.00 LIG
6144ATOM 6965 H24 LIG 1 -7.528 4.412 -6.471 1.00 0.00 LIG
6145ATOM 6966 H25 LIG 1 -7.004 3.796 -4.905 1.00 0.00 LIG
6146ATOM 6967 H26 LIG 1 -2.221 -7.039 -4.537 1.00 0.00 LIG
6147ATOM 6968 H27 LIG 1 -2.446 -8.753 -4.273 1.00 0.00 LIG
6148ATOM 6969 H28 LIG 1 -9.747 3.196 -4.924 1.00 0.00 LIG
6149ATOM 6970 H29 LIG 1 -9.670 4.704 -5.832 1.00 0.00 LIG
6150ATOM 6971 H30 LIG 1 -0.095 -7.739 -3.803 1.00 0.00 LIG
6151ATOM 6972 H31 LIG 1 -0.811 -7.014 -2.377 1.00 0.00 LIG
6152ATOM 6973 H32 LIG 1 -8.344 5.728 -3.965 1.00 0.00 LIG
6153ATOM 6974 H33 LIG 1 -8.500 4.208 -3.065 1.00 0.00 LIG
6154ATOM 6975 H34 LIG 1 -9.945 5.164 -3.435 1.00 0.00 LIG
6155ATOM 6976 H35 LIG 1 -0.457 -10.957 -2.519 1.00 0.00 LIG
6156TER
6157REMARK Energy: -55.0763
6158REMARK SimpleFitness: -55.0763
6159REMARK FullFitness: -1954.8582
6160REMARK InterFull: -37.9959
6161REMARK IntraFull: -30.2092
6162REMARK solvFull: -2225.79
6163REMARK surfFull: 339.137
6164REMARK extraFull: 0.0
6165REMARK deltaGcompsolvpol: -2225.79
6166REMARK deltaGcompsolvnonpol: 339.137
6167REMARK deltaGprotsolvpol: -2238.93
6168REMARK deltaGprotsolvnonpol: 342.183
6169REMARK deltaGligsolvpol: -5.21666
6170REMARK deltaGligsolvnonpol: 8.00845
6171REMARK deltaGvdw: -37.9959
6172REMARK deltaGelec: 0.0
6173REMARK deltaG: -7.506744
6174REMARK Cluster: 12
6175REMARK ClusterRank: 2
6176ATOM 6921 O LIG 1 0.836 -10.382 -1.976 1.00 0.00 LIG
6177ATOM 6922 O1 LIG 1 0.748 -8.298 -1.093 1.00 0.00 LIG
6178ATOM 6923 C LIG 1 -7.284 -3.024 -3.742 1.00 0.00 LIG
6179ATOM 6924 C1 LIG 1 -6.117 -3.992 -3.664 1.00 0.00 LIG
6180ATOM 6925 C2 LIG 1 -6.997 -1.968 -4.786 1.00 0.00 LIG
6181ATOM 6926 C3 LIG 1 -5.024 -3.396 -2.798 1.00 0.00 LIG
6182ATOM 6927 C4 LIG 1 -7.989 -0.824 -4.792 1.00 0.00 LIG
6183ATOM 6928 C5 LIG 1 -3.653 -3.968 -3.077 1.00 0.00 LIG
6184ATOM 6929 C6 LIG 1 -7.691 -0.062 -6.067 1.00 0.00 LIG
6185ATOM 6930 C7 LIG 1 -3.413 -5.289 -2.379 1.00 0.00 LIG
6186ATOM 6931 C8 LIG 1 -8.407 1.244 -6.356 1.00 0.00 LIG
6187ATOM 6932 C9 LIG 1 -3.565 -6.438 -3.355 1.00 0.00 LIG
6188ATOM 6933 C10 LIG 1 -8.097 2.358 -5.383 1.00 0.00 LIG
6189ATOM 6934 C11 LIG 1 -3.122 -7.755 -2.753 1.00 0.00 LIG
6190ATOM 6935 C12 LIG 1 -6.615 2.664 -5.380 1.00 0.00 LIG
6191ATOM 6936 C13 LIG 1 -1.632 -7.763 -2.499 1.00 0.00 LIG
6192ATOM 6937 C14 LIG 1 -6.393 4.061 -4.862 1.00 0.00 LIG
6193ATOM 6938 C15 LIG 1 -1.169 -9.182 -2.264 1.00 0.00 LIG
6194ATOM 6939 C16 LIG 1 -4.942 4.228 -4.475 1.00 0.00 LIG
6195ATOM 6940 C17 LIG 1 0.248 -9.181 -1.771 1.00 0.00 LIG
6196ATOM 6941 H LIG 1 -7.437 -2.556 -2.772 1.00 0.00 LIG
6197ATOM 6942 H1 LIG 1 -8.200 -3.557 -4.012 1.00 0.00 LIG
6198ATOM 6943 H2 LIG 1 -5.740 -4.201 -4.669 1.00 0.00 LIG
6199ATOM 6944 H3 LIG 1 -6.445 -4.937 -3.225 1.00 0.00 LIG
6200ATOM 6945 H4 LIG 1 -6.995 -2.451 -5.766 1.00 0.00 LIG
6201ATOM 6946 H5 LIG 1 -5.998 -1.551 -4.642 1.00 0.00 LIG
6202ATOM 6947 H6 LIG 1 -5.281 -3.538 -1.746 1.00 0.00 LIG
6203ATOM 6948 H7 LIG 1 -4.968 -2.319 -2.969 1.00 0.00 LIG
6204ATOM 6949 H8 LIG 1 -7.862 -0.198 -3.906 1.00 0.00 LIG
6205ATOM 6950 H9 LIG 1 -9.005 -1.220 -4.802 1.00 0.00 LIG
6206ATOM 6951 H10 LIG 1 -2.921 -3.254 -2.691 1.00 0.00 LIG
6207ATOM 6952 H11 LIG 1 -3.485 -4.055 -4.154 1.00 0.00 LIG
6208ATOM 6953 H12 LIG 1 -7.936 -0.732 -6.893 1.00 0.00 LIG
6209ATOM 6954 H13 LIG 1 -6.614 0.108 -6.101 1.00 0.00 LIG
6210ATOM 6955 H14 LIG 1 -4.088 -5.415 -1.529 1.00 0.00 LIG
6211ATOM 6956 H15 LIG 1 -2.395 -5.271 -1.984 1.00 0.00 LIG
6212ATOM 6957 H16 LIG 1 -9.481 1.086 -6.425 1.00 0.00 LIG
6213ATOM 6958 H17 LIG 1 -8.097 1.575 -7.350 1.00 0.00 LIG
6214ATOM 6959 H18 LIG 1 -2.977 -6.237 -4.255 1.00 0.00 LIG
6215ATOM 6960 H19 LIG 1 -4.611 -6.515 -3.661 1.00 0.00 LIG
6216ATOM 6961 H20 LIG 1 -8.430 2.097 -4.376 1.00 0.00 LIG
6217ATOM 6962 H21 LIG 1 -8.651 3.250 -5.688 1.00 0.00 LIG
6218ATOM 6963 H22 LIG 1 -3.367 -8.563 -3.446 1.00 0.00 LIG
6219ATOM 6964 H23 LIG 1 -3.661 -7.948 -1.821 1.00 0.00 LIG
6220ATOM 6965 H24 LIG 1 -6.202 2.585 -6.389 1.00 0.00 LIG
6221ATOM 6966 H25 LIG 1 -6.089 1.941 -4.750 1.00 0.00 LIG
6222ATOM 6967 H26 LIG 1 -1.403 -7.133 -1.635 1.00 0.00 LIG
6223ATOM 6968 H27 LIG 1 -1.099 -7.342 -3.356 1.00 0.00 LIG
6224ATOM 6969 H28 LIG 1 -7.041 4.251 -4.005 1.00 0.00 LIG
6225ATOM 6970 H29 LIG 1 -6.669 4.782 -5.633 1.00 0.00 LIG
6226ATOM 6971 H30 LIG 1 -1.236 -9.745 -3.200 1.00 0.00 LIG
6227ATOM 6972 H31 LIG 1 -1.796 -9.666 -1.512 1.00 0.00 LIG
6228ATOM 6973 H32 LIG 1 -4.302 4.072 -5.338 1.00 0.00 LIG
6229ATOM 6974 H33 LIG 1 -4.649 3.493 -3.724 1.00 0.00 LIG
6230ATOM 6975 H34 LIG 1 -4.761 5.229 -4.075 1.00 0.00 LIG
6231ATOM 6976 H35 LIG 1 1.722 -10.393 -1.559 1.00 0.00 LIG
6232TER
6233REMARK Energy: -52.7724
6234REMARK SimpleFitness: -52.7724
6235REMARK FullFitness: -1952.008
6236REMARK InterFull: -35.9101
6237REMARK IntraFull: -30.965
6238REMARK solvFull: -2224.31
6239REMARK surfFull: 339.177
6240REMARK extraFull: 0.0
6241REMARK deltaGcompsolvpol: -2224.31
6242REMARK deltaGcompsolvnonpol: 339.177
6243REMARK deltaGprotsolvpol: -2238.93
6244REMARK deltaGprotsolvnonpol: 342.183
6245REMARK deltaGligsolvpol: -5.29206
6246REMARK deltaGligsolvnonpol: 8.2263
6247REMARK deltaGvdw: -35.9101
6248REMARK deltaGelec: 0.0
6249REMARK deltaG: -7.2310615
6250REMARK Cluster: 12
6251REMARK ClusterRank: 3
6252ATOM 6921 O LIG 1 0.312 -10.290 -2.376 1.00 0.00 LIG
6253ATOM 6922 O1 LIG 1 0.648 -8.453 -1.099 1.00 0.00 LIG
6254ATOM 6923 C LIG 1 -6.564 -3.911 -4.919 1.00 0.00 LIG
6255ATOM 6924 C1 LIG 1 -7.019 -4.811 -3.787 1.00 0.00 LIG
6256ATOM 6925 C2 LIG 1 -7.671 -3.033 -5.467 1.00 0.00 LIG
6257ATOM 6926 C3 LIG 1 -5.951 -5.850 -3.516 1.00 0.00 LIG
6258ATOM 6927 C4 LIG 1 -8.192 -2.010 -4.477 1.00 0.00 LIG
6259ATOM 6928 C5 LIG 1 -4.732 -5.248 -2.827 1.00 0.00 LIG
6260ATOM 6929 C6 LIG 1 -7.197 -0.947 -4.059 1.00 0.00 LIG
6261ATOM 6930 C7 LIG 1 -3.627 -6.270 -2.636 1.00 0.00 LIG
6262ATOM 6931 C8 LIG 1 -6.788 0.053 -5.124 1.00 0.00 LIG
6263ATOM 6932 C9 LIG 1 -2.961 -6.551 -3.967 1.00 0.00 LIG
6264ATOM 6933 C10 LIG 1 -7.947 0.913 -5.596 1.00 0.00 LIG
6265ATOM 6934 C11 LIG 1 -1.765 -7.492 -3.924 1.00 0.00 LIG
6266ATOM 6935 C12 LIG 1 -7.541 1.978 -6.604 1.00 0.00 LIG
6267ATOM 6936 C13 LIG 1 -2.072 -8.850 -3.345 1.00 0.00 LIG
6268ATOM 6937 C14 LIG 1 -6.622 3.053 -6.049 1.00 0.00 LIG
6269ATOM 6938 C15 LIG 1 -1.558 -8.929 -1.922 1.00 0.00 LIG
6270ATOM 6939 C16 LIG 1 -7.345 3.936 -5.057 1.00 0.00 LIG
6271ATOM 6940 C17 LIG 1 -0.073 -9.110 -1.832 1.00 0.00 LIG
6272ATOM 6941 H LIG 1 -6.192 -4.538 -5.735 1.00 0.00 LIG
6273ATOM 6942 H1 LIG 1 -5.726 -3.294 -4.588 1.00 0.00 LIG
6274ATOM 6943 H2 LIG 1 -7.945 -5.314 -4.080 1.00 0.00 LIG
6275ATOM 6944 H3 LIG 1 -7.224 -4.232 -2.882 1.00 0.00 LIG
6276ATOM 6945 H4 LIG 1 -8.500 -3.673 -5.780 1.00 0.00 LIG
6277ATOM 6946 H5 LIG 1 -7.314 -2.521 -6.360 1.00 0.00 LIG
6278ATOM 6947 H6 LIG 1 -5.669 -6.309 -4.465 1.00 0.00 LIG
6279ATOM 6948 H7 LIG 1 -6.366 -6.647 -2.895 1.00 0.00 LIG
6280ATOM 6949 H8 LIG 1 -8.517 -2.532 -3.579 1.00 0.00 LIG
6281ATOM 6950 H9 LIG 1 -9.077 -1.530 -4.893 1.00 0.00 LIG
6282ATOM 6951 H10 LIG 1 -5.034 -4.855 -1.853 1.00 0.00 LIG
6283ATOM 6952 H11 LIG 1 -4.336 -4.409 -3.404 1.00 0.00 LIG
6284ATOM 6953 H12 LIG 1 -6.299 -1.421 -3.656 1.00 0.00 LIG
6285ATOM 6954 H13 LIG 1 -7.661 -0.396 -3.241 1.00 0.00 LIG
6286ATOM 6955 H14 LIG 1 -4.032 -7.185 -2.197 1.00 0.00 LIG
6287ATOM 6956 H15 LIG 1 -2.879 -5.871 -1.944 1.00 0.00 LIG
6288ATOM 6957 H16 LIG 1 -6.345 -0.473 -5.963 1.00 0.00 LIG
6289ATOM 6958 H17 LIG 1 -6.010 0.692 -4.700 1.00 0.00 LIG
6290ATOM 6959 H18 LIG 1 -2.654 -5.595 -4.392 1.00 0.00 LIG
6291ATOM 6960 H19 LIG 1 -3.683 -6.934 -4.672 1.00 0.00 LIG
6292ATOM 6961 H20 LIG 1 -8.436 1.373 -4.734 1.00 0.00 LIG
6293ATOM 6962 H21 LIG 1 -8.686 0.269 -6.078 1.00 0.00 LIG
6294ATOM 6963 H22 LIG 1 -0.950 -7.034 -3.362 1.00 0.00 LIG
6295ATOM 6964 H23 LIG 1 -1.407 -7.627 -4.949 1.00 0.00 LIG
6296ATOM 6965 H24 LIG 1 -8.445 2.458 -6.989 1.00 0.00 LIG
6297ATOM 6966 H25 LIG 1 -7.054 1.501 -7.455 1.00 0.00 LIG
6298ATOM 6967 H26 LIG 1 -1.613 -9.627 -3.963 1.00 0.00 LIG
6299ATOM 6968 H27 LIG 1 -3.151 -9.010 -3.359 1.00 0.00 LIG
6300ATOM 6969 H28 LIG 1 -6.277 3.676 -6.879 1.00 0.00 LIG
6301ATOM 6970 H29 LIG 1 -5.734 2.615 -5.586 1.00 0.00 LIG
6302ATOM 6971 H30 LIG 1 -2.037 -9.751 -1.389 1.00 0.00 LIG
6303ATOM 6972 H31 LIG 1 -1.801 -8.006 -1.391 1.00 0.00 LIG
6304ATOM 6973 H32 LIG 1 -7.650 3.371 -4.173 1.00 0.00 LIG
6305ATOM 6974 H33 LIG 1 -8.237 4.372 -5.513 1.00 0.00 LIG
6306ATOM 6975 H34 LIG 1 -6.692 4.750 -4.733 1.00 0.00 LIG
6307ATOM 6976 H35 LIG 1 1.250 -10.463 -2.158 1.00 0.00 LIG
6308TER
6309REMARK Energy: -51.4391
6310REMARK SimpleFitness: -51.4391
6311REMARK FullFitness: -1951.7085
6312REMARK InterFull: -40.625
6313REMARK IntraFull: -27.9424
6314REMARK solvFull: -2222.29
6315REMARK surfFull: 339.149
6316REMARK extraFull: 0.0
6317REMARK deltaGcompsolvpol: -2222.29
6318REMARK deltaGcompsolvnonpol: 339.149
6319REMARK deltaGprotsolvpol: -2238.93
6320REMARK deltaGprotsolvnonpol: 342.183
6321REMARK deltaGligsolvpol: -5.21218
6322REMARK deltaGligsolvnonpol: 8.30242
6323REMARK deltaGvdw: -40.625
6324REMARK deltaGelec: 0.0
6325REMARK deltaG: -7.5682063
6326REMARK Cluster: 12
6327REMARK ClusterRank: 4
6328ATOM 6921 O LIG 1 -1.382 -10.112 -3.671 1.00 0.00 LIG
6329ATOM 6922 O1 LIG 1 -1.716 -8.380 -5.097 1.00 0.00 LIG
6330ATOM 6923 C LIG 1 -7.999 -4.084 -4.987 1.00 0.00 LIG
6331ATOM 6924 C1 LIG 1 -6.964 -5.182 -4.889 1.00 0.00 LIG
6332ATOM 6925 C2 LIG 1 -7.371 -2.777 -5.408 1.00 0.00 LIG
6333ATOM 6926 C3 LIG 1 -6.625 -5.456 -3.435 1.00 0.00 LIG
6334ATOM 6927 C4 LIG 1 -8.111 -1.623 -4.782 1.00 0.00 LIG
6335ATOM 6928 C5 LIG 1 -5.906 -4.309 -2.733 1.00 0.00 LIG
6336ATOM 6929 C6 LIG 1 -7.775 -0.319 -5.467 1.00 0.00 LIG
6337ATOM 6930 C7 LIG 1 -4.478 -4.127 -3.217 1.00 0.00 LIG
6338ATOM 6931 C8 LIG 1 -6.443 0.217 -4.988 1.00 0.00 LIG
6339ATOM 6932 C9 LIG 1 -3.485 -4.642 -2.192 1.00 0.00 LIG
6340ATOM 6933 C10 LIG 1 -6.150 1.626 -5.481 1.00 0.00 LIG
6341ATOM 6934 C11 LIG 1 -3.516 -6.150 -2.031 1.00 0.00 LIG
6342ATOM 6935 C12 LIG 1 -7.316 2.559 -5.231 1.00 0.00 LIG
6343ATOM 6936 C13 LIG 1 -2.875 -6.839 -3.199 1.00 0.00 LIG
6344ATOM 6937 C14 LIG 1 -6.862 3.989 -5.107 1.00 0.00 LIG
6345ATOM 6938 C15 LIG 1 -2.661 -8.298 -2.879 1.00 0.00 LIG
6346ATOM 6939 C16 LIG 1 -8.024 4.796 -4.580 1.00 0.00 LIG
6347ATOM 6940 C17 LIG 1 -1.868 -8.895 -4.001 1.00 0.00 LIG
6348ATOM 6941 H LIG 1 -8.515 -3.967 -4.031 1.00 0.00 LIG
6349ATOM 6942 H1 LIG 1 -8.750 -4.361 -5.732 1.00 0.00 LIG
6350ATOM 6943 H2 LIG 1 -6.072 -4.935 -5.470 1.00 0.00 LIG
6351ATOM 6944 H3 LIG 1 -7.386 -6.097 -5.312 1.00 0.00 LIG
6352ATOM 6945 H4 LIG 1 -7.396 -2.708 -6.496 1.00 0.00 LIG
6353ATOM 6946 H5 LIG 1 -6.330 -2.736 -5.089 1.00 0.00 LIG
6354ATOM 6947 H6 LIG 1 -6.017 -6.362 -3.386 1.00 0.00 LIG
6355ATOM 6948 H7 LIG 1 -7.552 -5.669 -2.895 1.00 0.00 LIG
6356ATOM 6949 H8 LIG 1 -7.883 -1.566 -3.714 1.00 0.00 LIG
6357ATOM 6950 H9 LIG 1 -9.181 -1.797 -4.864 1.00 0.00 LIG
6358ATOM 6951 H10 LIG 1 -5.903 -4.483 -1.655 1.00 0.00 LIG
6359ATOM 6952 H11 LIG 1 -6.456 -3.377 -2.874 1.00 0.00 LIG
6360ATOM 6953 H12 LIG 1 -8.569 0.378 -5.216 1.00 0.00 LIG
6361ATOM 6954 H13 LIG 1 -7.780 -0.436 -6.552 1.00 0.00 LIG
6362ATOM 6955 H14 LIG 1 -4.294 -3.058 -3.350 1.00 0.00 LIG
6363ATOM 6956 H15 LIG 1 -4.317 -4.602 -4.188 1.00 0.00 LIG
6364ATOM 6957 H16 LIG 1 -5.642 -0.451 -5.295 1.00 0.00 LIG
6365ATOM 6958 H17 LIG 1 -6.437 0.206 -3.899 1.00 0.00 LIG
6366ATOM 6959 H18 LIG 1 -3.700 -4.175 -1.227 1.00 0.00 LIG
6367ATOM 6960 H19 LIG 1 -2.477 -4.336 -2.483 1.00 0.00 LIG
6368ATOM 6961 H20 LIG 1 -5.924 1.616 -6.550 1.00 0.00 LIG
6369ATOM 6962 H21 LIG 1 -5.258 1.996 -4.968 1.00 0.00 LIG
6370ATOM 6963 H22 LIG 1 -4.525 -6.531 -1.895 1.00 0.00 LIG
6371ATOM 6964 H23 LIG 1 -2.961 -6.425 -1.143 1.00 0.00 LIG
6372ATOM 6965 H24 LIG 1 -7.827 2.279 -4.309 1.00 0.00 LIG
6373ATOM 6966 H25 LIG 1 -8.049 2.476 -6.038 1.00 0.00 LIG
6374ATOM 6967 H26 LIG 1 -1.911 -6.375 -3.379 1.00 0.00 LIG
6375ATOM 6968 H27 LIG 1 -3.481 -6.717 -4.102 1.00 0.00 LIG
6376ATOM 6969 H28 LIG 1 -6.534 4.365 -6.078 1.00 0.00 LIG
6377ATOM 6970 H29 LIG 1 -6.020 4.058 -4.414 1.00 0.00 LIG
6378ATOM 6971 H30 LIG 1 -3.619 -8.813 -2.782 1.00 0.00 LIG
6379ATOM 6972 H31 LIG 1 -2.096 -8.395 -1.946 1.00 0.00 LIG
6380ATOM 6973 H32 LIG 1 -8.408 4.358 -3.655 1.00 0.00 LIG
6381ATOM 6974 H33 LIG 1 -8.836 4.818 -5.311 1.00 0.00 LIG
6382ATOM 6975 H34 LIG 1 -7.713 5.818 -4.366 1.00 0.00 LIG
6383ATOM 6976 H35 LIG 1 -0.863 -10.481 -4.416 1.00 0.00 LIG
6384TER
6385REMARK Energy: -51.1198
6386REMARK SimpleFitness: -51.1198
6387REMARK FullFitness: -1950.6659
6388REMARK InterFull: -35.709
6389REMARK IntraFull: -30.002
6390REMARK solvFull: -2224.17
6391REMARK surfFull: 339.215
6392REMARK extraFull: 0.0
6393REMARK deltaGcompsolvpol: -2224.17
6394REMARK deltaGcompsolvnonpol: 339.215
6395REMARK deltaGprotsolvpol: -2238.93
6396REMARK deltaGprotsolvnonpol: 342.183
6397REMARK deltaGligsolvpol: -5.2421
6398REMARK deltaGligsolvnonpol: 8.16875
6399REMARK deltaGvdw: -35.709
6400REMARK deltaGelec: 0.0
6401REMARK deltaG: -7.1974807
6402REMARK Cluster: 12
6403REMARK ClusterRank: 5
6404ATOM 6921 O LIG 1 0.538 -9.328 -1.483 1.00 0.00 LIG
6405ATOM 6922 O1 LIG 1 -0.082 -10.947 -2.923 1.00 0.00 LIG
6406ATOM 6923 C LIG 1 -6.219 -3.167 -3.937 1.00 0.00 LIG
6407ATOM 6924 C1 LIG 1 -5.919 -4.013 -2.722 1.00 0.00 LIG
6408ATOM 6925 C2 LIG 1 -7.626 -2.655 -3.787 1.00 0.00 LIG
6409ATOM 6926 C3 LIG 1 -4.444 -4.012 -2.387 1.00 0.00 LIG
6410ATOM 6927 C4 LIG 1 -8.201 -2.054 -5.043 1.00 0.00 LIG
6411ATOM 6928 C5 LIG 1 -3.544 -4.525 -3.499 1.00 0.00 LIG
6412ATOM 6929 C6 LIG 1 -7.417 -0.908 -5.631 1.00 0.00 LIG
6413ATOM 6930 C7 LIG 1 -3.819 -5.943 -3.983 1.00 0.00 LIG
6414ATOM 6931 C8 LIG 1 -7.285 0.264 -4.702 1.00 0.00 LIG
6415ATOM 6932 C9 LIG 1 -3.934 -6.992 -2.888 1.00 0.00 LIG
6416ATOM 6933 C10 LIG 1 -6.600 1.434 -5.387 1.00 0.00 LIG
6417ATOM 6934 C11 LIG 1 -2.772 -7.015 -1.922 1.00 0.00 LIG
6418ATOM 6935 C12 LIG 1 -7.542 2.222 -6.279 1.00 0.00 LIG
6419ATOM 6936 C13 LIG 1 -1.506 -7.638 -2.467 1.00 0.00 LIG
6420ATOM 6937 C14 LIG 1 -8.469 3.090 -5.454 1.00 0.00 LIG
6421ATOM 6938 C15 LIG 1 -1.619 -9.152 -2.462 1.00 0.00 LIG
6422ATOM 6939 C16 LIG 1 -9.361 3.888 -6.374 1.00 0.00 LIG
6423ATOM 6940 C17 LIG 1 -0.289 -9.856 -2.413 1.00 0.00 LIG
6424ATOM 6941 H LIG 1 -6.119 -3.762 -4.849 1.00 0.00 LIG
6425ATOM 6942 H1 LIG 1 -5.523 -2.326 -3.999 1.00 0.00 LIG
6426ATOM 6943 H2 LIG 1 -6.284 -5.030 -2.883 1.00 0.00 LIG
6427ATOM 6944 H3 LIG 1 -6.462 -3.617 -1.860 1.00 0.00 LIG
6428ATOM 6945 H4 LIG 1 -7.639 -1.905 -2.998 1.00 0.00 LIG
6429ATOM 6946 H5 LIG 1 -8.273 -3.475 -3.466 1.00 0.00 LIG
6430ATOM 6947 H6 LIG 1 -4.291 -4.594 -1.476 1.00 0.00 LIG
6431ATOM 6948 H7 LIG 1 -4.142 -2.988 -2.152 1.00 0.00 LIG
6432ATOM 6949 H8 LIG 1 -9.199 -1.689 -4.801 1.00 0.00 LIG
6433ATOM 6950 H9 LIG 1 -8.304 -2.838 -5.798 1.00 0.00 LIG
6434ATOM 6951 H10 LIG 1 -2.516 -4.471 -3.135 1.00 0.00 LIG
6435ATOM 6952 H11 LIG 1 -3.594 -3.850 -4.357 1.00 0.00 LIG
6436ATOM 6953 H12 LIG 1 -7.909 -0.593 -6.554 1.00 0.00 LIG
6437ATOM 6954 H13 LIG 1 -6.418 -1.248 -5.885 1.00 0.00 LIG
6438ATOM 6955 H14 LIG 1 -3.022 -6.233 -4.672 1.00 0.00 LIG
6439ATOM 6956 H15 LIG 1 -4.744 -5.947 -4.564 1.00 0.00 LIG
6440ATOM 6957 H16 LIG 1 -6.667 -0.045 -3.857 1.00 0.00 LIG
6441ATOM 6958 H17 LIG 1 -8.263 0.548 -4.308 1.00 0.00 LIG
6442ATOM 6959 H18 LIG 1 -4.049 -7.982 -3.331 1.00 0.00 LIG
6443ATOM 6960 H19 LIG 1 -4.848 -6.804 -2.325 1.00 0.00 LIG
6444ATOM 6961 H20 LIG 1 -5.760 1.061 -5.978 1.00 0.00 LIG
6445ATOM 6962 H21 LIG 1 -6.190 2.108 -4.631 1.00 0.00 LIG
6446ATOM 6963 H22 LIG 1 -3.089 -7.580 -1.045 1.00 0.00 LIG
6447ATOM 6964 H23 LIG 1 -2.543 -6.009 -1.570 1.00 0.00 LIG
6448ATOM 6965 H24 LIG 1 -8.124 1.553 -6.918 1.00 0.00 LIG
6449ATOM 6966 H25 LIG 1 -6.952 2.866 -6.937 1.00 0.00 LIG
6450ATOM 6967 H26 LIG 1 -0.691 -7.311 -1.819 1.00 0.00 LIG
6451ATOM 6968 H27 LIG 1 -1.282 -7.276 -3.473 1.00 0.00 LIG
6452ATOM 6969 H28 LIG 1 -7.883 3.768 -4.828 1.00 0.00 LIG
6453ATOM 6970 H29 LIG 1 -9.087 2.479 -4.792 1.00 0.00 LIG
6454ATOM 6971 H30 LIG 1 -2.136 -9.475 -3.370 1.00 0.00 LIG
6455ATOM 6972 H31 LIG 1 -2.200 -9.491 -1.601 1.00 0.00 LIG
6456ATOM 6973 H32 LIG 1 -9.970 3.219 -6.987 1.00 0.00 LIG
6457ATOM 6974 H33 LIG 1 -8.761 4.513 -7.039 1.00 0.00 LIG
6458ATOM 6975 H34 LIG 1 -10.027 4.532 -5.795 1.00 0.00 LIG
6459ATOM 6976 H35 LIG 1 1.327 -9.903 -1.388 1.00 0.00 LIG
6460TER
6461REMARK Energy: -49.1555
6462REMARK SimpleFitness: -49.1555
6463REMARK FullFitness: -1945.6205
6464REMARK InterFull: -36.5707
6465REMARK IntraFull: -25.4088
6466REMARK solvFull: -2222.74
6467REMARK surfFull: 339.099
6468REMARK extraFull: 0.0
6469REMARK deltaGcompsolvpol: -2222.74
6470REMARK deltaGcompsolvnonpol: 339.099
6471REMARK deltaGprotsolvpol: -2238.93
6472REMARK deltaGprotsolvnonpol: 342.183
6473REMARK deltaGligsolvpol: -5.29354
6474REMARK deltaGligsolvnonpol: 7.98089
6475REMARK deltaGvdw: -36.5707
6476REMARK deltaGelec: 0.0
6477REMARK deltaG: -7.181539
6478REMARK Cluster: 12
6479REMARK ClusterRank: 6
6480ATOM 6921 O LIG 1 0.342 -8.086 -1.199 1.00 0.00 LIG
6481ATOM 6922 O1 LIG 1 1.141 -9.892 -2.270 1.00 0.00 LIG
6482ATOM 6923 C LIG 1 -6.800 -4.635 -5.790 1.00 0.00 LIG
6483ATOM 6924 C1 LIG 1 -6.781 -5.586 -4.607 1.00 0.00 LIG
6484ATOM 6925 C2 LIG 1 -8.016 -3.724 -5.838 1.00 0.00 LIG
6485ATOM 6926 C3 LIG 1 -6.185 -5.015 -3.331 1.00 0.00 LIG
6486ATOM 6927 C4 LIG 1 -8.087 -2.601 -4.809 1.00 0.00 LIG
6487ATOM 6928 C5 LIG 1 -4.740 -4.539 -3.443 1.00 0.00 LIG
6488ATOM 6929 C6 LIG 1 -6.890 -1.688 -4.879 1.00 0.00 LIG
6489ATOM 6930 C7 LIG 1 -3.726 -5.648 -3.649 1.00 0.00 LIG
6490ATOM 6931 C8 LIG 1 -7.232 -0.271 -4.496 1.00 0.00 LIG
6491ATOM 6932 C9 LIG 1 -3.770 -6.620 -2.492 1.00 0.00 LIG
6492ATOM 6933 C10 LIG 1 -7.806 0.473 -5.686 1.00 0.00 LIG
6493ATOM 6934 C11 LIG 1 -2.414 -7.187 -2.155 1.00 0.00 LIG
6494ATOM 6935 C12 LIG 1 -8.073 1.927 -5.366 1.00 0.00 LIG
6495ATOM 6936 C13 LIG 1 -1.852 -8.110 -3.215 1.00 0.00 LIG
6496ATOM 6937 C14 LIG 1 -6.787 2.725 -5.353 1.00 0.00 LIG
6497ATOM 6938 C15 LIG 1 -1.177 -9.311 -2.561 1.00 0.00 LIG
6498ATOM 6939 C16 LIG 1 -7.102 4.170 -5.062 1.00 0.00 LIG
6499ATOM 6940 C17 LIG 1 0.240 -9.085 -2.100 1.00 0.00 LIG
6500ATOM 6941 H LIG 1 -6.838 -5.251 -6.692 1.00 0.00 LIG
6501ATOM 6942 H1 LIG 1 -5.875 -4.074 -5.859 1.00 0.00 LIG
6502ATOM 6943 H2 LIG 1 -6.198 -6.463 -4.886 1.00 0.00 LIG
6503ATOM 6944 H3 LIG 1 -7.798 -5.934 -4.407 1.00 0.00 LIG
6504ATOM 6945 H4 LIG 1 -8.910 -4.346 -5.749 1.00 0.00 LIG
6505ATOM 6946 H5 LIG 1 -8.052 -3.268 -6.831 1.00 0.00 LIG
6506ATOM 6947 H6 LIG 1 -6.268 -5.783 -2.567 1.00 0.00 LIG
6507ATOM 6948 H7 LIG 1 -6.793 -4.185 -2.975 1.00 0.00 LIG
6508ATOM 6949 H8 LIG 1 -8.202 -2.996 -3.798 1.00 0.00 LIG
6509ATOM 6950 H9 LIG 1 -8.983 -2.012 -4.999 1.00 0.00 LIG
6510ATOM 6951 H10 LIG 1 -4.489 -4.020 -2.514 1.00 0.00 LIG
6511ATOM 6952 H11 LIG 1 -4.632 -3.803 -4.241 1.00 0.00 LIG
6512ATOM 6953 H12 LIG 1 -6.517 -1.675 -5.897 1.00 0.00 LIG
6513ATOM 6954 H13 LIG 1 -6.102 -2.067 -4.226 1.00 0.00 LIG
6514ATOM 6955 H14 LIG 1 -2.737 -5.192 -3.704 1.00 0.00 LIG
6515ATOM 6956 H15 LIG 1 -3.900 -6.170 -4.593 1.00 0.00 LIG
6516ATOM 6957 H16 LIG 1 -6.315 0.224 -4.169 1.00 0.00 LIG
6517ATOM 6958 H17 LIG 1 -7.937 -0.264 -3.661 1.00 0.00 LIG
6518ATOM 6959 H18 LIG 1 -4.475 -7.428 -2.707 1.00 0.00 LIG
6519ATOM 6960 H19 LIG 1 -4.130 -6.098 -1.602 1.00 0.00 LIG
6520ATOM 6961 H20 LIG 1 -8.733 -0.008 -6.005 1.00 0.00 LIG
6521ATOM 6962 H21 LIG 1 -7.116 0.418 -6.526 1.00 0.00 LIG
6522ATOM 6963 H22 LIG 1 -2.520 -7.742 -1.224 1.00 0.00 LIG
6523ATOM 6964 H23 LIG 1 -1.710 -6.374 -1.964 1.00 0.00 LIG
6524ATOM 6965 H24 LIG 1 -8.582 2.015 -4.402 1.00 0.00 LIG
6525ATOM 6966 H25 LIG 1 -8.738 2.344 -6.127 1.00 0.00 LIG
6526ATOM 6967 H26 LIG 1 -1.158 -7.565 -3.861 1.00 0.00 LIG
6527ATOM 6968 H27 LIG 1 -2.671 -8.476 -3.840 1.00 0.00 LIG
6528ATOM 6969 H28 LIG 1 -6.286 2.643 -6.322 1.00 0.00 LIG
6529ATOM 6970 H29 LIG 1 -6.102 2.342 -4.593 1.00 0.00 LIG
6530ATOM 6971 H30 LIG 1 -1.121 -10.109 -3.306 1.00 0.00 LIG
6531ATOM 6972 H31 LIG 1 -1.764 -9.682 -1.717 1.00 0.00 LIG
6532ATOM 6973 H32 LIG 1 -7.631 4.263 -4.111 1.00 0.00 LIG
6533ATOM 6974 H33 LIG 1 -7.734 4.591 -5.849 1.00 0.00 LIG
6534ATOM 6975 H34 LIG 1 -6.179 4.752 -5.005 1.00 0.00 LIG
6535ATOM 6976 H35 LIG 1 1.268 -8.036 -0.883 1.00 0.00 LIG
6536TER
6537REMARK Energy: -43.602
6538REMARK SimpleFitness: -43.602
6539REMARK FullFitness: -1942.227
6540REMARK InterFull: -39.1026
6541REMARK IntraFull: -23.4025
6542REMARK solvFull: -2218.91
6543REMARK surfFull: 339.188
6544REMARK extraFull: 0.0
6545REMARK deltaGcompsolvpol: -2218.91
6546REMARK deltaGcompsolvnonpol: 339.188
6547REMARK deltaGprotsolvpol: -2238.93
6548REMARK deltaGprotsolvnonpol: 342.183
6549REMARK deltaGligsolvpol: -5.30408
6550REMARK deltaGligsolvnonpol: 8.53192
6551REMARK deltaGvdw: -39.1026
6552REMARK deltaGelec: 0.0
6553REMARK deltaG: -7.22972
6554REMARK Cluster: 12
6555REMARK ClusterRank: 7
6556ATOM 6921 O LIG 1 -0.299 -8.049 -3.147 1.00 0.00 LIG
6557ATOM 6922 O1 LIG 1 -1.565 -8.280 -5.023 1.00 0.00 LIG
6558ATOM 6923 C LIG 1 -7.473 -5.024 -5.662 1.00 0.00 LIG
6559ATOM 6924 C1 LIG 1 -6.631 -5.750 -4.639 1.00 0.00 LIG
6560ATOM 6925 C2 LIG 1 -7.030 -3.591 -5.804 1.00 0.00 LIG
6561ATOM 6926 C3 LIG 1 -6.972 -5.374 -3.207 1.00 0.00 LIG
6562ATOM 6927 C4 LIG 1 -8.095 -2.668 -5.284 1.00 0.00 LIG
6563ATOM 6928 C5 LIG 1 -6.295 -4.141 -2.592 1.00 0.00 LIG
6564ATOM 6929 C6 LIG 1 -7.809 -1.196 -5.479 1.00 0.00 LIG
6565ATOM 6930 C7 LIG 1 -4.790 -3.987 -2.785 1.00 0.00 LIG
6566ATOM 6931 C8 LIG 1 -6.686 -0.685 -4.603 1.00 0.00 LIG
6567ATOM 6932 C9 LIG 1 -3.997 -4.637 -1.670 1.00 0.00 LIG
6568ATOM 6933 C10 LIG 1 -6.188 0.681 -5.046 1.00 0.00 LIG
6569ATOM 6934 C11 LIG 1 -3.839 -6.127 -1.868 1.00 0.00 LIG
6570ATOM 6935 C12 LIG 1 -7.314 1.662 -5.303 1.00 0.00 LIG
6571ATOM 6936 C13 LIG 1 -2.746 -6.434 -2.837 1.00 0.00 LIG
6572ATOM 6937 C14 LIG 1 -6.758 3.063 -5.408 1.00 0.00 LIG
6573ATOM 6938 C15 LIG 1 -2.601 -7.935 -2.896 1.00 0.00 LIG
6574ATOM 6939 C16 LIG 1 -7.902 4.042 -5.501 1.00 0.00 LIG
6575ATOM 6940 C17 LIG 1 -1.466 -8.243 -3.806 1.00 0.00 LIG
6576ATOM 6941 H LIG 1 -8.532 -5.086 -5.396 1.00 0.00 LIG
6577ATOM 6942 H1 LIG 1 -7.345 -5.525 -6.625 1.00 0.00 LIG
6578ATOM 6943 H2 LIG 1 -5.568 -5.632 -4.858 1.00 0.00 LIG
6579ATOM 6944 H3 LIG 1 -6.852 -6.814 -4.750 1.00 0.00 LIG
6580ATOM 6945 H4 LIG 1 -6.855 -3.375 -6.860 1.00 0.00 LIG
6581ATOM 6946 H5 LIG 1 -6.099 -3.437 -5.264 1.00 0.00 LIG
6582ATOM 6947 H6 LIG 1 -6.721 -6.246 -2.612 1.00 0.00 LIG
6583ATOM 6948 H7 LIG 1 -8.054 -5.258 -3.115 1.00 0.00 LIG
6584ATOM 6949 H8 LIG 1 -8.331 -2.874 -4.239 1.00 0.00 LIG
6585ATOM 6950 H9 LIG 1 -8.968 -2.927 -5.862 1.00 0.00 LIG
6586ATOM 6951 H10 LIG 1 -6.525 -4.112 -1.524 1.00 0.00 LIG
6587ATOM 6952 H11 LIG 1 -6.760 -3.248 -3.001 1.00 0.00 LIG
6588ATOM 6953 H12 LIG 1 -8.718 -0.650 -5.234 1.00 0.00 LIG
6589ATOM 6954 H13 LIG 1 -7.607 -0.990 -6.526 1.00 0.00 LIG
6590ATOM 6955 H14 LIG 1 -4.573 -2.916 -2.741 1.00 0.00 LIG
6591ATOM 6956 H15 LIG 1 -4.454 -4.326 -3.766 1.00 0.00 LIG
6592ATOM 6957 H16 LIG 1 -5.844 -1.380 -4.596 1.00 0.00 LIG
6593ATOM 6958 H17 LIG 1 -7.056 -0.624 -3.578 1.00 0.00 LIG
6594ATOM 6959 H18 LIG 1 -4.500 -4.449 -0.718 1.00 0.00 LIG
6595ATOM 6960 H19 LIG 1 -3.007 -4.179 -1.611 1.00 0.00 LIG
6596ATOM 6961 H20 LIG 1 -5.589 0.584 -5.952 1.00 0.00 LIG
6597ATOM 6962 H21 LIG 1 -5.518 1.077 -4.279 1.00 0.00 LIG
6598ATOM 6963 H22 LIG 1 -4.755 -6.591 -2.225 1.00 0.00 LIG
6599ATOM 6964 H23 LIG 1 -3.601 -6.598 -0.914 1.00 0.00 LIG
6600ATOM 6965 H24 LIG 1 -8.044 1.619 -4.491 1.00 0.00 LIG
6601ATOM 6966 H25 LIG 1 -7.842 1.415 -6.229 1.00 0.00 LIG
6602ATOM 6967 H26 LIG 1 -1.821 -5.964 -2.495 1.00 0.00 LIG
6603ATOM 6968 H27 LIG 1 -2.978 -6.028 -3.827 1.00 0.00 LIG
6604ATOM 6969 H28 LIG 1 -6.114 3.148 -6.287 1.00 0.00 LIG
6605ATOM 6970 H29 LIG 1 -6.153 3.290 -4.527 1.00 0.00 LIG
6606ATOM 6971 H30 LIG 1 -3.503 -8.409 -3.290 1.00 0.00 LIG
6607ATOM 6972 H31 LIG 1 -2.413 -8.363 -1.906 1.00 0.00 LIG
6608ATOM 6973 H32 LIG 1 -8.566 3.937 -4.639 1.00 0.00 LIG
6609ATOM 6974 H33 LIG 1 -8.485 3.865 -6.409 1.00 0.00 LIG
6610ATOM 6975 H34 LIG 1 -7.523 5.065 -5.522 1.00 0.00 LIG
6611ATOM 6976 H35 LIG 1 0.452 -8.021 -3.777 1.00 0.00 LIG
6612TER
6613REMARK Energy: -61.0666
6614REMARK SimpleFitness: -61.0666
6615REMARK FullFitness: -1964.7449
6616REMARK InterFull: -36.0027
6617REMARK IntraFull: -39.3152
6618REMARK solvFull: -2230.51
6619REMARK surfFull: 341.083
6620REMARK extraFull: 0.0
6621REMARK deltaGcompsolvpol: -2230.51
6622REMARK deltaGcompsolvnonpol: 341.083
6623REMARK deltaGprotsolvpol: -2238.93
6624REMARK deltaGprotsolvnonpol: 342.183
6625REMARK deltaGligsolvpol: -5.29121
6626REMARK deltaGligsolvnonpol: 8.63063
6627REMARK deltaGvdw: -36.0027
6628REMARK deltaGelec: 0.0
6629REMARK deltaG: -7.4772525
6630REMARK Cluster: 13
6631REMARK ClusterRank: 0
6632ATOM 6921 O LIG 1 0.838 16.412 5.301 1.00 0.00 LIG
6633ATOM 6922 O1 LIG 1 -0.433 17.657 6.696 1.00 0.00 LIG
6634ATOM 6923 C LIG 1 4.699 12.748 10.705 1.00 0.00 LIG
6635ATOM 6924 C1 LIG 1 4.087 13.858 11.536 1.00 0.00 LIG
6636ATOM 6925 C2 LIG 1 3.613 12.063 9.893 1.00 0.00 LIG
6637ATOM 6926 C3 LIG 1 4.643 15.224 11.180 1.00 0.00 LIG
6638ATOM 6927 C4 LIG 1 4.151 10.952 9.005 1.00 0.00 LIG
6639ATOM 6928 C5 LIG 1 4.271 15.652 9.776 1.00 0.00 LIG
6640ATOM 6929 C6 LIG 1 5.265 11.380 8.062 1.00 0.00 LIG
6641ATOM 6930 C7 LIG 1 4.734 17.075 9.551 1.00 0.00 LIG
6642ATOM 6931 C8 LIG 1 4.850 12.516 7.147 1.00 0.00 LIG
6643ATOM 6932 C9 LIG 1 4.579 17.480 8.100 1.00 0.00 LIG
6644ATOM 6933 C10 LIG 1 6.072 13.066 6.453 1.00 0.00 LIG
6645ATOM 6934 C11 LIG 1 3.128 17.702 7.731 1.00 0.00 LIG
6646ATOM 6935 C12 LIG 1 5.692 14.278 5.635 1.00 0.00 LIG
6647ATOM 6936 C13 LIG 1 3.041 18.054 6.259 1.00 0.00 LIG
6648ATOM 6937 C14 LIG 1 6.945 15.042 5.279 1.00 0.00 LIG
6649ATOM 6938 C15 LIG 1 1.652 18.550 5.898 1.00 0.00 LIG
6650ATOM 6939 C16 LIG 1 6.601 16.255 4.452 1.00 0.00 LIG
6651ATOM 6940 C17 LIG 1 0.606 17.490 6.082 1.00 0.00 LIG
6652ATOM 6941 H LIG 1 5.168 12.013 11.363 1.00 0.00 LIG
6653ATOM 6942 H1 LIG 1 5.488 13.152 10.067 1.00 0.00 LIG
6654ATOM 6943 H2 LIG 1 4.309 13.671 12.588 1.00 0.00 LIG
6655ATOM 6944 H3 LIG 1 3.001 13.854 11.427 1.00 0.00 LIG
6656ATOM 6945 H4 LIG 1 3.082 12.805 9.291 1.00 0.00 LIG
6657ATOM 6946 H5 LIG 1 2.873 11.639 10.577 1.00 0.00 LIG
6658ATOM 6947 H6 LIG 1 5.731 15.217 11.281 1.00 0.00 LIG
6659ATOM 6948 H7 LIG 1 4.257 15.959 11.891 1.00 0.00 LIG
6660ATOM 6949 H8 LIG 1 3.324 10.541 8.419 1.00 0.00 LIG
6661ATOM 6950 H9 LIG 1 4.523 10.146 9.641 1.00 0.00 LIG
6662ATOM 6951 H10 LIG 1 3.190 15.570 9.637 1.00 0.00 LIG
6663ATOM 6952 H11 LIG 1 4.749 15.000 9.042 1.00 0.00 LIG
6664ATOM 6953 H12 LIG 1 5.566 10.524 7.451 1.00 0.00 LIG
6665ATOM 6954 H13 LIG 1 6.148 11.671 8.635 1.00 0.00 LIG
6666ATOM 6955 H14 LIG 1 5.789 17.150 9.828 1.00 0.00 LIG
6667ATOM 6956 H15 LIG 1 4.175 17.758 10.197 1.00 0.00 LIG
6668ATOM 6957 H16 LIG 1 4.388 13.329 7.708 1.00 0.00 LIG
6669ATOM 6958 H17 LIG 1 4.110 12.172 6.422 1.00 0.00 LIG
6670ATOM 6959 H18 LIG 1 5.017 16.717 7.454 1.00 0.00 LIG
6671ATOM 6960 H19 LIG 1 5.132 18.407 7.927 1.00 0.00 LIG
6672ATOM 6961 H20 LIG 1 6.528 12.304 5.815 1.00 0.00 LIG
6673ATOM 6962 H21 LIG 1 6.814 13.350 7.204 1.00 0.00 LIG
6674ATOM 6963 H22 LIG 1 2.714 18.513 8.337 1.00 0.00 LIG
6675ATOM 6964 H23 LIG 1 2.536 16.806 7.931 1.00 0.00 LIG
6676ATOM 6965 H24 LIG 1 5.020 14.923 6.207 1.00 0.00 LIG
6677ATOM 6966 H25 LIG 1 5.159 13.973 4.730 1.00 0.00 LIG
6678ATOM 6967 H26 LIG 1 3.316 17.181 5.661 1.00 0.00 LIG
6679ATOM 6968 H27 LIG 1 3.766 18.842 6.035 1.00 0.00 LIG
6680ATOM 6969 H28 LIG 1 7.624 14.393 4.725 1.00 0.00 LIG
6681ATOM 6970 H29 LIG 1 7.458 15.354 6.193 1.00 0.00 LIG
6682ATOM 6971 H30 LIG 1 1.618 18.895 4.860 1.00 0.00 LIG
6683ATOM 6972 H31 LIG 1 1.384 19.392 6.543 1.00 0.00 LIG
6684ATOM 6973 H32 LIG 1 5.892 16.895 4.983 1.00 0.00 LIG
6685ATOM 6974 H33 LIG 1 6.150 15.950 3.505 1.00 0.00 LIG
6686ATOM 6975 H34 LIG 1 7.502 16.834 4.233 1.00 0.00 LIG
6687ATOM 6976 H35 LIG 1 0.070 15.800 5.356 1.00 0.00 LIG
6688TER
6689REMARK Energy: -60.6443
6690REMARK SimpleFitness: -60.6443
6691REMARK FullFitness: -1964.5488
6692REMARK InterFull: -35.9611
6693REMARK IntraFull: -38.9918
6694REMARK solvFull: -2230.45
6695REMARK surfFull: 340.854
6696REMARK extraFull: 0.0
6697REMARK deltaGcompsolvpol: -2230.45
6698REMARK deltaGcompsolvnonpol: 340.854
6699REMARK deltaGprotsolvpol: -2238.93
6700REMARK deltaGprotsolvnonpol: 342.183
6701REMARK deltaGligsolvpol: -5.31688
6702REMARK deltaGligsolvnonpol: 8.91021
6703REMARK deltaGvdw: -35.9611
6704REMARK deltaGelec: 0.0
6705REMARK deltaG: -7.5161824
6706REMARK Cluster: 13
6707REMARK ClusterRank: 1
6708ATOM 6921 O LIG 1 -0.272 16.870 6.279 1.00 0.00 LIG
6709ATOM 6922 O1 LIG 1 -0.002 17.305 4.084 1.00 0.00 LIG
6710ATOM 6923 C LIG 1 5.559 13.108 10.981 1.00 0.00 LIG
6711ATOM 6924 C1 LIG 1 4.685 14.340 10.801 1.00 0.00 LIG
6712ATOM 6925 C2 LIG 1 6.143 12.600 9.675 1.00 0.00 LIG
6713ATOM 6926 C3 LIG 1 5.519 15.570 10.483 1.00 0.00 LIG
6714ATOM 6927 C4 LIG 1 5.079 11.909 8.840 1.00 0.00 LIG
6715ATOM 6928 C5 LIG 1 4.646 16.782 10.229 1.00 0.00 LIG
6716ATOM 6929 C6 LIG 1 5.622 11.423 7.507 1.00 0.00 LIG
6717ATOM 6930 C7 LIG 1 4.020 16.711 8.852 1.00 0.00 LIG
6718ATOM 6931 C8 LIG 1 6.174 12.526 6.617 1.00 0.00 LIG
6719ATOM 6932 C9 LIG 1 3.214 17.959 8.578 1.00 0.00 LIG
6720ATOM 6933 C10 LIG 1 5.182 13.660 6.412 1.00 0.00 LIG
6721ATOM 6934 C11 LIG 1 2.613 17.873 7.194 1.00 0.00 LIG
6722ATOM 6935 C12 LIG 1 5.556 14.556 5.244 1.00 0.00 LIG
6723ATOM 6936 C13 LIG 1 1.462 18.854 7.087 1.00 0.00 LIG
6724ATOM 6937 C14 LIG 1 6.966 15.120 5.297 1.00 0.00 LIG
6725ATOM 6938 C15 LIG 1 0.864 18.880 5.687 1.00 0.00 LIG
6726ATOM 6939 C16 LIG 1 7.169 16.030 6.487 1.00 0.00 LIG
6727ATOM 6940 C17 LIG 1 0.241 17.580 5.249 1.00 0.00 LIG
6728ATOM 6941 H LIG 1 4.969 12.312 11.441 1.00 0.00 LIG
6729ATOM 6942 H1 LIG 1 6.376 13.347 11.665 1.00 0.00 LIG
6730ATOM 6943 H2 LIG 1 4.139 14.525 11.730 1.00 0.00 LIG
6731ATOM 6944 H3 LIG 1 3.937 14.168 10.026 1.00 0.00 LIG
6732ATOM 6945 H4 LIG 1 6.938 11.883 9.890 1.00 0.00 LIG
6733ATOM 6946 H5 LIG 1 6.605 13.420 9.125 1.00 0.00 LIG
6734ATOM 6947 H6 LIG 1 6.153 15.400 9.610 1.00 0.00 LIG
6735ATOM 6948 H7 LIG 1 6.180 15.775 11.329 1.00 0.00 LIG
6736ATOM 6949 H8 LIG 1 4.226 12.570 8.676 1.00 0.00 LIG
6737ATOM 6950 H9 LIG 1 4.698 11.049 9.398 1.00 0.00 LIG
6738ATOM 6951 H10 LIG 1 5.259 17.685 10.290 1.00 0.00 LIG
6739ATOM 6952 H11 LIG 1 3.871 16.857 10.996 1.00 0.00 LIG
6740ATOM 6953 H12 LIG 1 4.818 10.910 6.974 1.00 0.00 LIG
6741ATOM 6954 H13 LIG 1 6.408 10.683 7.684 1.00 0.00 LIG
6742ATOM 6955 H14 LIG 1 3.370 15.836 8.771 1.00 0.00 LIG
6743ATOM 6956 H15 LIG 1 4.800 16.606 8.096 1.00 0.00 LIG
6744ATOM 6957 H16 LIG 1 6.436 12.095 5.648 1.00 0.00 LIG
6745ATOM 6958 H17 LIG 1 7.102 12.915 7.043 1.00 0.00 LIG
6746ATOM 6959 H18 LIG 1 3.846 18.847 8.657 1.00 0.00 LIG
6747ATOM 6960 H19 LIG 1 2.421 18.057 9.322 1.00 0.00 LIG
6748ATOM 6961 H20 LIG 1 5.108 14.258 7.323 1.00 0.00 LIG
6749ATOM 6962 H21 LIG 1 4.190 13.242 6.223 1.00 0.00 LIG
6750ATOM 6963 H22 LIG 1 2.256 16.856 7.015 1.00 0.00 LIG
6751ATOM 6964 H23 LIG 1 3.375 18.090 6.441 1.00 0.00 LIG
6752ATOM 6965 H24 LIG 1 4.841 15.382 5.193 1.00 0.00 LIG
6753ATOM 6966 H25 LIG 1 5.447 13.986 4.320 1.00 0.00 LIG
6754ATOM 6967 H26 LIG 1 1.825 19.855 7.334 1.00 0.00 LIG
6755ATOM 6968 H27 LIG 1 0.699 18.604 7.830 1.00 0.00 LIG
6756ATOM 6969 H28 LIG 1 7.144 15.695 4.384 1.00 0.00 LIG
6757ATOM 6970 H29 LIG 1 7.707 14.318 5.313 1.00 0.00 LIG
6758ATOM 6971 H30 LIG 1 1.651 19.123 4.968 1.00 0.00 LIG
6759ATOM 6972 H31 LIG 1 0.090 19.650 5.634 1.00 0.00 LIG
6760ATOM 6973 H32 LIG 1 7.079 15.478 7.425 1.00 0.00 LIG
6761ATOM 6974 H33 LIG 1 6.427 16.833 6.484 1.00 0.00 LIG
6762ATOM 6975 H34 LIG 1 8.165 16.479 6.451 1.00 0.00 LIG
6763ATOM 6976 H35 LIG 1 -0.751 16.087 5.927 1.00 0.00 LIG
6764TER
6765REMARK Energy: -60.6373
6766REMARK SimpleFitness: -60.6373
6767REMARK FullFitness: -1964.5339
6768REMARK InterFull: -35.951
6769REMARK IntraFull: -38.976
6770REMARK solvFull: -2230.46
6771REMARK surfFull: 340.853
6772REMARK extraFull: 0.0
6773REMARK deltaGcompsolvpol: -2230.46
6774REMARK deltaGcompsolvnonpol: 340.853
6775REMARK deltaGprotsolvpol: -2238.93
6776REMARK deltaGprotsolvnonpol: 342.183
6777REMARK deltaGligsolvpol: -5.31677
6778REMARK deltaGligsolvnonpol: 8.91336
6779REMARK deltaGvdw: -35.951
6780REMARK deltaGelec: 0.0
6781REMARK deltaG: -7.5162396
6782REMARK Cluster: 13
6783REMARK ClusterRank: 2
6784ATOM 6921 O LIG 1 -0.278 16.878 6.278 1.00 0.00 LIG
6785ATOM 6922 O1 LIG 1 -0.012 17.305 4.081 1.00 0.00 LIG
6786ATOM 6923 C LIG 1 5.559 13.114 10.984 1.00 0.00 LIG
6787ATOM 6924 C1 LIG 1 4.685 14.345 10.802 1.00 0.00 LIG
6788ATOM 6925 C2 LIG 1 6.141 12.600 9.679 1.00 0.00 LIG
6789ATOM 6926 C3 LIG 1 5.519 15.575 10.481 1.00 0.00 LIG
6790ATOM 6927 C4 LIG 1 5.076 11.908 8.846 1.00 0.00 LIG
6791ATOM 6928 C5 LIG 1 4.645 16.786 10.227 1.00 0.00 LIG
6792ATOM 6929 C6 LIG 1 5.621 11.423 7.514 1.00 0.00 LIG
6793ATOM 6930 C7 LIG 1 4.017 16.713 8.850 1.00 0.00 LIG
6794ATOM 6931 C8 LIG 1 6.167 12.528 6.622 1.00 0.00 LIG
6795ATOM 6932 C9 LIG 1 3.210 17.959 8.574 1.00 0.00 LIG
6796ATOM 6933 C10 LIG 1 5.170 13.658 6.422 1.00 0.00 LIG
6797ATOM 6934 C11 LIG 1 2.609 17.871 7.191 1.00 0.00 LIG
6798ATOM 6935 C12 LIG 1 5.532 14.553 5.250 1.00 0.00 LIG
6799ATOM 6936 C13 LIG 1 1.464 18.857 7.078 1.00 0.00 LIG
6800ATOM 6937 C14 LIG 1 6.941 15.119 5.289 1.00 0.00 LIG
6801ATOM 6938 C15 LIG 1 0.869 18.879 5.676 1.00 0.00 LIG
6802ATOM 6939 C16 LIG 1 7.152 16.030 6.477 1.00 0.00 LIG
6803ATOM 6940 C17 LIG 1 0.235 17.582 5.244 1.00 0.00 LIG
6804ATOM 6941 H LIG 1 4.971 12.319 11.449 1.00 0.00 LIG
6805ATOM 6942 H1 LIG 1 6.378 13.355 11.665 1.00 0.00 LIG
6806ATOM 6943 H2 LIG 1 4.139 14.532 11.731 1.00 0.00 LIG
6807ATOM 6944 H3 LIG 1 3.937 14.171 10.027 1.00 0.00 LIG
6808ATOM 6945 H4 LIG 1 6.936 11.883 9.895 1.00 0.00 LIG
6809ATOM 6946 H5 LIG 1 6.602 13.420 9.127 1.00 0.00 LIG
6810ATOM 6947 H6 LIG 1 6.152 15.403 9.608 1.00 0.00 LIG
6811ATOM 6948 H7 LIG 1 6.180 15.780 11.326 1.00 0.00 LIG
6812ATOM 6949 H8 LIG 1 4.222 12.567 8.682 1.00 0.00 LIG
6813ATOM 6950 H9 LIG 1 4.696 11.048 9.405 1.00 0.00 LIG
6814ATOM 6951 H10 LIG 1 5.257 17.689 10.287 1.00 0.00 LIG
6815ATOM 6952 H11 LIG 1 3.870 16.861 10.994 1.00 0.00 LIG
6816ATOM 6953 H12 LIG 1 4.819 10.905 6.981 1.00 0.00 LIG
6817ATOM 6954 H13 LIG 1 6.410 10.688 7.692 1.00 0.00 LIG
6818ATOM 6955 H14 LIG 1 3.368 15.837 8.772 1.00 0.00 LIG
6819ATOM 6956 H15 LIG 1 4.797 16.607 8.093 1.00 0.00 LIG
6820ATOM 6957 H16 LIG 1 6.428 12.099 5.652 1.00 0.00 LIG
6821ATOM 6958 H17 LIG 1 7.095 12.920 7.047 1.00 0.00 LIG
6822ATOM 6959 H18 LIG 1 3.841 18.848 8.652 1.00 0.00 LIG
6823ATOM 6960 H19 LIG 1 2.417 18.057 9.318 1.00 0.00 LIG
6824ATOM 6961 H20 LIG 1 5.101 14.258 7.332 1.00 0.00 LIG
6825ATOM 6962 H21 LIG 1 4.177 13.237 6.243 1.00 0.00 LIG
6826ATOM 6963 H22 LIG 1 2.247 16.854 7.015 1.00 0.00 LIG
6827ATOM 6964 H23 LIG 1 3.372 18.081 6.437 1.00 0.00 LIG
6828ATOM 6965 H24 LIG 1 4.816 15.378 5.206 1.00 0.00 LIG
6829ATOM 6966 H25 LIG 1 5.414 13.983 4.327 1.00 0.00 LIG
6830ATOM 6967 H26 LIG 1 1.832 19.857 7.321 1.00 0.00 LIG
6831ATOM 6968 H27 LIG 1 0.698 18.614 7.821 1.00 0.00 LIG
6832ATOM 6969 H28 LIG 1 7.109 15.694 4.375 1.00 0.00 LIG
6833ATOM 6970 H29 LIG 1 7.685 14.319 5.299 1.00 0.00 LIG
6834ATOM 6971 H30 LIG 1 1.660 19.110 4.958 1.00 0.00 LIG
6835ATOM 6972 H31 LIG 1 0.102 19.656 5.617 1.00 0.00 LIG
6836ATOM 6973 H32 LIG 1 7.070 15.478 7.417 1.00 0.00 LIG
6837ATOM 6974 H33 LIG 1 6.409 16.831 6.478 1.00 0.00 LIG
6838ATOM 6975 H34 LIG 1 8.147 16.480 6.434 1.00 0.00 LIG
6839ATOM 6976 H35 LIG 1 -0.762 16.096 5.930 1.00 0.00 LIG
6840TER
6841REMARK Energy: -54.9412
6842REMARK SimpleFitness: -54.9412
6843REMARK FullFitness: -1955.7937
6844REMARK InterFull: -33.841
6845REMARK IntraFull: -33.8617
6846REMARK solvFull: -2229.31
6847REMARK surfFull: 341.219
6848REMARK extraFull: 0.0
6849REMARK deltaGcompsolvpol: -2229.31
6850REMARK deltaGcompsolvnonpol: 341.219
6851REMARK deltaGprotsolvpol: -2238.93
6852REMARK deltaGprotsolvnonpol: 342.183
6853REMARK deltaGligsolvpol: -5.28289
6854REMARK deltaGligsolvnonpol: 9.28632
6855REMARK deltaGvdw: -33.841
6856REMARK deltaGelec: 0.0
6857REMARK deltaG: -7.2489915
6858REMARK Cluster: 13
6859REMARK ClusterRank: 3
6860ATOM 6921 O LIG 1 -0.116 17.910 6.722 1.00 0.00 LIG
6861ATOM 6922 O1 LIG 1 0.229 17.069 4.644 1.00 0.00 LIG
6862ATOM 6923 C LIG 1 4.114 12.196 10.443 1.00 0.00 LIG
6863ATOM 6924 C1 LIG 1 4.933 13.335 11.019 1.00 0.00 LIG
6864ATOM 6925 C2 LIG 1 3.776 12.450 8.981 1.00 0.00 LIG
6865ATOM 6926 C3 LIG 1 4.071 14.564 11.224 1.00 0.00 LIG
6866ATOM 6927 C4 LIG 1 4.253 11.333 8.070 1.00 0.00 LIG
6867ATOM 6928 C5 LIG 1 4.855 15.847 11.017 1.00 0.00 LIG
6868ATOM 6929 C6 LIG 1 5.763 11.121 8.060 1.00 0.00 LIG
6869ATOM 6930 C7 LIG 1 5.055 16.185 9.548 1.00 0.00 LIG
6870ATOM 6931 C8 LIG 1 6.579 12.355 7.715 1.00 0.00 LIG
6871ATOM 6932 C9 LIG 1 3.762 16.640 8.897 1.00 0.00 LIG
6872ATOM 6933 C10 LIG 1 6.258 12.868 6.329 1.00 0.00 LIG
6873ATOM 6934 C11 LIG 1 4.035 17.119 7.487 1.00 0.00 LIG
6874ATOM 6935 C12 LIG 1 7.327 13.815 5.830 1.00 0.00 LIG
6875ATOM 6936 C13 LIG 1 2.792 17.719 6.864 1.00 0.00 LIG
6876ATOM 6937 C14 LIG 1 7.396 15.094 6.633 1.00 0.00 LIG
6877ATOM 6938 C15 LIG 1 1.840 16.633 6.392 1.00 0.00 LIG
6878ATOM 6939 C16 LIG 1 8.440 16.002 6.029 1.00 0.00 LIG
6879ATOM 6940 C17 LIG 1 0.603 17.238 5.793 1.00 0.00 LIG
6880ATOM 6941 H LIG 1 3.189 12.094 11.017 1.00 0.00 LIG
6881ATOM 6942 H1 LIG 1 4.663 11.258 10.556 1.00 0.00 LIG
6882ATOM 6943 H2 LIG 1 5.778 13.556 10.366 1.00 0.00 LIG
6883ATOM 6944 H3 LIG 1 5.347 13.032 11.984 1.00 0.00 LIG
6884ATOM 6945 H4 LIG 1 4.188 13.404 8.645 1.00 0.00 LIG
6885ATOM 6946 H5 LIG 1 2.689 12.530 8.884 1.00 0.00 LIG
6886ATOM 6947 H6 LIG 1 3.689 14.543 12.248 1.00 0.00 LIG
6887ATOM 6948 H7 LIG 1 3.201 14.542 10.567 1.00 0.00 LIG
6888ATOM 6949 H8 LIG 1 3.907 11.537 7.054 1.00 0.00 LIG
6889ATOM 6950 H9 LIG 1 3.776 10.400 8.380 1.00 0.00 LIG
6890ATOM 6951 H10 LIG 1 5.830 15.755 11.502 1.00 0.00 LIG
6891ATOM 6952 H11 LIG 1 4.325 16.673 11.499 1.00 0.00 LIG
6892ATOM 6953 H12 LIG 1 5.994 10.334 7.339 1.00 0.00 LIG
6893ATOM 6954 H13 LIG 1 6.088 10.750 9.034 1.00 0.00 LIG
6894ATOM 6955 H14 LIG 1 5.462 15.329 9.006 1.00 0.00 LIG
6895ATOM 6956 H15 LIG 1 5.788 16.993 9.470 1.00 0.00 LIG
6896ATOM 6957 H16 LIG 1 7.638 12.093 7.769 1.00 0.00 LIG
6897ATOM 6958 H17 LIG 1 6.420 13.146 8.448 1.00 0.00 LIG
6898ATOM 6959 H18 LIG 1 3.326 17.455 9.481 1.00 0.00 LIG
6899ATOM 6960 H19 LIG 1 3.035 15.825 8.879 1.00 0.00 LIG
6900ATOM 6961 H20 LIG 1 5.284 13.365 6.320 1.00 0.00 LIG
6901ATOM 6962 H21 LIG 1 6.206 12.018 5.648 1.00 0.00 LIG
6902ATOM 6963 H22 LIG 1 4.398 16.292 6.873 1.00 0.00 LIG
6903ATOM 6964 H23 LIG 1 4.821 17.879 7.519 1.00 0.00 LIG
6904ATOM 6965 H24 LIG 1 7.128 14.058 4.783 1.00 0.00 LIG
6905ATOM 6966 H25 LIG 1 8.298 13.317 5.871 1.00 0.00 LIG
6906ATOM 6967 H26 LIG 1 3.082 18.333 6.006 1.00 0.00 LIG
6907ATOM 6968 H27 LIG 1 2.304 18.385 7.582 1.00 0.00 LIG
6908ATOM 6969 H28 LIG 1 7.656 14.887 7.674 1.00 0.00 LIG
6909ATOM 6970 H29 LIG 1 6.425 15.590 6.621 1.00 0.00 LIG
6910ATOM 6971 H30 LIG 1 1.548 15.962 7.203 1.00 0.00 LIG
6911ATOM 6972 H31 LIG 1 2.321 16.024 5.621 1.00 0.00 LIG
6912ATOM 6973 H32 LIG 1 8.190 16.233 4.990 1.00 0.00 LIG
6913ATOM 6974 H33 LIG 1 9.421 15.520 6.046 1.00 0.00 LIG
6914ATOM 6975 H34 LIG 1 8.501 16.938 6.590 1.00 0.00 LIG
6915ATOM 6976 H35 LIG 1 -0.949 18.240 6.325 1.00 0.00 LIG
6916TER
6917REMARK Energy: -52.2494
6918REMARK SimpleFitness: -52.2494
6919REMARK FullFitness: -1954.0819
6920REMARK InterFull: -30.647
6921REMARK IntraFull: -34.6007
6922REMARK solvFull: -2230.12
6923REMARK surfFull: 341.286
6924REMARK extraFull: 0.0
6925REMARK deltaGcompsolvpol: -2230.12
6926REMARK deltaGcompsolvnonpol: 341.286
6927REMARK deltaGprotsolvpol: -2238.93
6928REMARK deltaGprotsolvnonpol: 342.183
6929REMARK deltaGligsolvpol: -5.29881
6930REMARK deltaGligsolvnonpol: 8.64017
6931REMARK deltaGvdw: -30.647
6932REMARK deltaGelec: 0.0
6933REMARK deltaG: -6.927975
6934REMARK Cluster: 13
6935REMARK ClusterRank: 4
6936ATOM 6921 O LIG 1 0.124 17.649 6.928 1.00 0.00 LIG
6937ATOM 6922 O1 LIG 1 0.812 17.120 4.836 1.00 0.00 LIG
6938ATOM 6923 C LIG 1 4.190 14.557 11.223 1.00 0.00 LIG
6939ATOM 6924 C1 LIG 1 5.195 15.625 10.831 1.00 0.00 LIG
6940ATOM 6925 C2 LIG 1 4.658 13.144 10.935 1.00 0.00 LIG
6941ATOM 6926 C3 LIG 1 4.681 16.979 11.275 1.00 0.00 LIG
6942ATOM 6927 C4 LIG 1 5.210 13.036 9.533 1.00 0.00 LIG
6943ATOM 6928 C5 LIG 1 5.388 18.123 10.565 1.00 0.00 LIG
6944ATOM 6929 C6 LIG 1 5.247 11.605 9.057 1.00 0.00 LIG
6945ATOM 6930 C7 LIG 1 5.075 18.220 9.076 1.00 0.00 LIG
6946ATOM 6931 C8 LIG 1 6.259 11.431 7.939 1.00 0.00 LIG
6947ATOM 6932 C9 LIG 1 3.606 18.508 8.811 1.00 0.00 LIG
6948ATOM 6933 C10 LIG 1 5.904 12.244 6.707 1.00 0.00 LIG
6949ATOM 6934 C11 LIG 1 3.349 18.745 7.332 1.00 0.00 LIG
6950ATOM 6935 C12 LIG 1 6.722 13.515 6.581 1.00 0.00 LIG
6951ATOM 6936 C13 LIG 1 3.411 17.474 6.493 1.00 0.00 LIG
6952ATOM 6937 C14 LIG 1 6.287 14.268 5.346 1.00 0.00 LIG
6953ATOM 6938 C15 LIG 1 2.218 16.555 6.719 1.00 0.00 LIG
6954ATOM 6939 C16 LIG 1 7.044 15.569 5.245 1.00 0.00 LIG
6955ATOM 6940 C17 LIG 1 0.983 17.089 6.044 1.00 0.00 LIG
6956ATOM 6941 H LIG 1 3.275 14.734 10.655 1.00 0.00 LIG
6957ATOM 6942 H1 LIG 1 3.939 14.649 12.283 1.00 0.00 LIG
6958ATOM 6943 H2 LIG 1 5.337 15.620 9.750 1.00 0.00 LIG
6959ATOM 6944 H3 LIG 1 6.167 15.425 11.288 1.00 0.00 LIG
6960ATOM 6945 H4 LIG 1 3.818 12.455 11.062 1.00 0.00 LIG
6961ATOM 6946 H5 LIG 1 5.431 12.853 11.651 1.00 0.00 LIG
6962ATOM 6947 H6 LIG 1 4.836 17.073 12.353 1.00 0.00 LIG
6963ATOM 6948 H7 LIG 1 3.606 17.040 11.110 1.00 0.00 LIG
6964ATOM 6949 H8 LIG 1 6.223 13.446 9.521 1.00 0.00 LIG
6965ATOM 6950 H9 LIG 1 4.599 13.627 8.845 1.00 0.00 LIG
6966ATOM 6951 H10 LIG 1 6.467 18.010 10.696 1.00 0.00 LIG
6967ATOM 6952 H11 LIG 1 5.100 19.063 11.044 1.00 0.00 LIG
6968ATOM 6953 H12 LIG 1 4.253 11.306 8.715 1.00 0.00 LIG
6969ATOM 6954 H13 LIG 1 5.508 10.949 9.888 1.00 0.00 LIG
6970ATOM 6955 H14 LIG 1 5.381 17.308 8.562 1.00 0.00 LIG
6971ATOM 6956 H15 LIG 1 5.671 19.031 8.650 1.00 0.00 LIG
6972ATOM 6957 H16 LIG 1 6.275 10.373 7.665 1.00 0.00 LIG
6973ATOM 6958 H17 LIG 1 7.261 11.693 8.289 1.00 0.00 LIG
6974ATOM 6959 H18 LIG 1 3.322 19.406 9.366 1.00 0.00 LIG
6975ATOM 6960 H19 LIG 1 2.978 17.694 9.177 1.00 0.00 LIG
6976ATOM 6961 H20 LIG 1 4.835 12.470 6.687 1.00 0.00 LIG
6977ATOM 6962 H21 LIG 1 6.120 11.635 5.830 1.00 0.00 LIG
6978ATOM 6963 H22 LIG 1 4.091 19.454 6.957 1.00 0.00 LIG
6979ATOM 6964 H23 LIG 1 2.369 19.213 7.209 1.00 0.00 LIG
6980ATOM 6965 H24 LIG 1 7.786 13.271 6.514 1.00 0.00 LIG
6981ATOM 6966 H25 LIG 1 6.590 14.153 7.456 1.00 0.00 LIG
6982ATOM 6967 H26 LIG 1 4.330 16.926 6.715 1.00 0.00 LIG
6983ATOM 6968 H27 LIG 1 3.461 17.758 5.437 1.00 0.00 LIG
6984ATOM 6969 H28 LIG 1 5.212 14.468 5.390 1.00 0.00 LIG
6985ATOM 6970 H29 LIG 1 6.475 13.660 4.458 1.00 0.00 LIG
6986ATOM 6971 H30 LIG 1 2.030 16.384 7.783 1.00 0.00 LIG
6987ATOM 6972 H31 LIG 1 2.415 15.575 6.277 1.00 0.00 LIG
6988ATOM 6973 H32 LIG 1 8.120 15.381 5.193 1.00 0.00 LIG
6989ATOM 6974 H33 LIG 1 6.845 16.195 6.118 1.00 0.00 LIG
6990ATOM 6975 H34 LIG 1 6.742 16.115 4.347 1.00 0.00 LIG
6991ATOM 6976 H35 LIG 1 -0.646 18.025 6.453 1.00 0.00 LIG
6992TER
6993REMARK Energy: -48.9257
6994REMARK SimpleFitness: -48.9257
6995REMARK FullFitness: -1953.2747
6996REMARK InterFull: -26.8895
6997REMARK IntraFull: -35.3462
6998REMARK solvFull: -2232.58
6999REMARK surfFull: 341.541
7000REMARK extraFull: 0.0
7001REMARK deltaGcompsolvpol: -2232.58
7002REMARK deltaGcompsolvnonpol: 341.541
7003REMARK deltaGprotsolvpol: -2238.93
7004REMARK deltaGprotsolvnonpol: 342.183
7005REMARK deltaGligsolvpol: -5.28706
7006REMARK deltaGligsolvnonpol: 8.9969
7007REMARK deltaGvdw: -26.8895
7008REMARK deltaGelec: 0.0
7009REMARK deltaG: -6.73341
7010REMARK Cluster: 13
7011REMARK ClusterRank: 5
7012ATOM 6921 O LIG 1 2.280 19.905 5.271 1.00 0.00 LIG
7013ATOM 6922 O1 LIG 1 1.535 17.845 4.702 1.00 0.00 LIG
7014ATOM 6923 C LIG 1 4.770 11.666 9.770 1.00 0.00 LIG
7015ATOM 6924 C1 LIG 1 5.197 12.732 10.773 1.00 0.00 LIG
7016ATOM 6925 C2 LIG 1 5.768 11.484 8.635 1.00 0.00 LIG
7017ATOM 6926 C3 LIG 1 5.362 14.135 10.208 1.00 0.00 LIG
7018ATOM 6927 C4 LIG 1 5.212 12.030 7.333 1.00 0.00 LIG
7019ATOM 6928 C5 LIG 1 4.072 14.684 9.636 1.00 0.00 LIG
7020ATOM 6929 C6 LIG 1 6.194 12.973 6.673 1.00 0.00 LIG
7021ATOM 6930 C7 LIG 1 4.289 16.094 9.134 1.00 0.00 LIG
7022ATOM 6931 C8 LIG 1 5.434 13.948 5.796 1.00 0.00 LIG
7023ATOM 6932 C9 LIG 1 3.068 16.531 8.354 1.00 0.00 LIG
7024ATOM 6933 C10 LIG 1 6.372 14.826 4.998 1.00 0.00 LIG
7025ATOM 6934 C11 LIG 1 3.033 18.036 8.162 1.00 0.00 LIG
7026ATOM 6935 C12 LIG 1 7.087 15.819 5.886 1.00 0.00 LIG
7027ATOM 6936 C13 LIG 1 4.032 18.543 7.132 1.00 0.00 LIG
7028ATOM 6937 C14 LIG 1 7.892 16.770 5.032 1.00 0.00 LIG
7029ATOM 6938 C15 LIG 1 3.714 18.077 5.717 1.00 0.00 LIG
7030ATOM 6939 C16 LIG 1 8.570 17.790 5.914 1.00 0.00 LIG
7031ATOM 6940 C17 LIG 1 2.370 18.555 5.240 1.00 0.00 LIG
7032ATOM 6941 H LIG 1 3.769 11.875 9.386 1.00 0.00 LIG
7033ATOM 6942 H1 LIG 1 4.698 10.719 10.312 1.00 0.00 LIG
7034ATOM 6943 H2 LIG 1 6.145 12.427 11.224 1.00 0.00 LIG
7035ATOM 6944 H3 LIG 1 4.460 12.765 11.580 1.00 0.00 LIG
7036ATOM 6945 H4 LIG 1 5.951 10.414 8.500 1.00 0.00 LIG
7037ATOM 6946 H5 LIG 1 6.729 11.941 8.886 1.00 0.00 LIG
7038ATOM 6947 H6 LIG 1 6.142 14.151 9.444 1.00 0.00 LIG
7039ATOM 6948 H7 LIG 1 5.701 14.797 11.009 1.00 0.00 LIG
7040ATOM 6949 H8 LIG 1 4.268 12.550 7.504 1.00 0.00 LIG
7041ATOM 6950 H9 LIG 1 4.994 11.200 6.657 1.00 0.00 LIG
7042ATOM 6951 H10 LIG 1 3.294 14.677 10.402 1.00 0.00 LIG
7043ATOM 6952 H11 LIG 1 3.716 14.065 8.812 1.00 0.00 LIG
7044ATOM 6953 H12 LIG 1 6.915 12.405 6.078 1.00 0.00 LIG
7045ATOM 6954 H13 LIG 1 6.755 13.522 7.432 1.00 0.00 LIG
7046ATOM 6955 H14 LIG 1 5.176 16.136 8.496 1.00 0.00 LIG
7047ATOM 6956 H15 LIG 1 4.458 16.762 9.983 1.00 0.00 LIG
7048ATOM 6957 H16 LIG 1 4.783 14.570 6.415 1.00 0.00 LIG
7049ATOM 6958 H17 LIG 1 4.788 13.396 5.112 1.00 0.00 LIG
7050ATOM 6959 H18 LIG 1 2.181 16.235 8.911 1.00 0.00 LIG
7051ATOM 6960 H19 LIG 1 3.022 16.000 7.401 1.00 0.00 LIG
7052ATOM 6961 H20 LIG 1 5.797 15.371 4.246 1.00 0.00 LIG
7053ATOM 6962 H21 LIG 1 7.101 14.207 4.470 1.00 0.00 LIG
7054ATOM 6963 H22 LIG 1 3.236 18.520 9.121 1.00 0.00 LIG
7055ATOM 6964 H23 LIG 1 2.022 18.333 7.871 1.00 0.00 LIG
7056ATOM 6965 H24 LIG 1 7.752 15.306 6.586 1.00 0.00 LIG
7057ATOM 6966 H25 LIG 1 6.358 16.380 6.476 1.00 0.00 LIG
7058ATOM 6967 H26 LIG 1 5.039 18.213 7.399 1.00 0.00 LIG
7059ATOM 6968 H27 LIG 1 4.038 19.636 7.166 1.00 0.00 LIG
7060ATOM 6969 H28 LIG 1 7.236 17.275 4.318 1.00 0.00 LIG
7061ATOM 6970 H29 LIG 1 8.641 16.215 4.462 1.00 0.00 LIG
7062ATOM 6971 H30 LIG 1 3.716 16.986 5.665 1.00 0.00 LIG
7063ATOM 6972 H31 LIG 1 4.474 18.435 5.017 1.00 0.00 LIG
7064ATOM 6973 H32 LIG 1 9.237 17.296 6.625 1.00 0.00 LIG
7065ATOM 6974 H33 LIG 1 7.827 18.360 6.478 1.00 0.00 LIG
7066ATOM 6975 H34 LIG 1 9.157 18.486 5.309 1.00 0.00 LIG
7067ATOM 6976 H35 LIG 1 1.439 20.189 4.854 1.00 0.00 LIG
7068TER
7069REMARK Energy: -47.2341
7070REMARK SimpleFitness: -47.2341
7071REMARK FullFitness: -1952.3188
7072REMARK InterFull: -32.6554
7073REMARK IntraFull: -29.3176
7074REMARK solvFull: -2231.47
7075REMARK surfFull: 341.124
7076REMARK extraFull: 0.0
7077REMARK deltaGcompsolvpol: -2231.47
7078REMARK deltaGcompsolvnonpol: 341.124
7079REMARK deltaGprotsolvpol: -2238.93
7080REMARK deltaGprotsolvnonpol: 342.183
7081REMARK deltaGligsolvpol: -5.15135
7082REMARK deltaGligsolvnonpol: 8.74184
7083REMARK deltaGvdw: -32.6554
7084REMARK deltaGelec: 0.0
7085REMARK deltaG: -7.23455
7086REMARK Cluster: 13
7087REMARK ClusterRank: 6
7088ATOM 6921 O LIG 1 -0.174 17.170 4.250 1.00 0.00 LIG
7089ATOM 6922 O1 LIG 1 -0.410 17.294 6.494 1.00 0.00 LIG
7090ATOM 6923 C LIG 1 2.654 12.750 8.690 1.00 0.00 LIG
7091ATOM 6924 C1 LIG 1 3.028 14.087 9.320 1.00 0.00 LIG
7092ATOM 6925 C2 LIG 1 3.141 11.573 9.519 1.00 0.00 LIG
7093ATOM 6926 C3 LIG 1 2.849 15.239 8.351 1.00 0.00 LIG
7094ATOM 6927 C4 LIG 1 4.449 11.015 8.983 1.00 0.00 LIG
7095ATOM 6928 C5 LIG 1 4.016 15.323 7.391 1.00 0.00 LIG
7096ATOM 6929 C6 LIG 1 5.531 12.066 9.013 1.00 0.00 LIG
7097ATOM 6930 C7 LIG 1 3.793 16.374 6.328 1.00 0.00 LIG
7098ATOM 6931 C8 LIG 1 6.825 11.571 8.448 1.00 0.00 LIG
7099ATOM 6932 C9 LIG 1 3.915 17.784 6.885 1.00 0.00 LIG
7100ATOM 6933 C10 LIG 1 7.861 12.664 8.604 1.00 0.00 LIG
7101ATOM 6934 C11 LIG 1 2.583 18.501 6.842 1.00 0.00 LIG
7102ATOM 6935 C12 LIG 1 7.641 13.923 7.772 1.00 0.00 LIG
7103ATOM 6936 C13 LIG 1 2.182 18.836 5.413 1.00 0.00 LIG
7104ATOM 6937 C14 LIG 1 7.332 13.648 6.312 1.00 0.00 LIG
7105ATOM 6938 C15 LIG 1 0.691 19.095 5.319 1.00 0.00 LIG
7106ATOM 6939 C16 LIG 1 7.328 14.941 5.536 1.00 0.00 LIG
7107ATOM 6940 C17 LIG 1 -0.068 17.802 5.441 1.00 0.00 LIG
7108ATOM 6941 H LIG 1 3.033 12.668 7.667 1.00 0.00 LIG
7109ATOM 6942 H1 LIG 1 1.565 12.701 8.631 1.00 0.00 LIG
7110ATOM 6943 H2 LIG 1 4.053 14.098 9.692 1.00 0.00 LIG
7111ATOM 6944 H3 LIG 1 2.395 14.229 10.192 1.00 0.00 LIG
7112ATOM 6945 H4 LIG 1 2.394 10.775 9.480 1.00 0.00 LIG
7113ATOM 6946 H5 LIG 1 3.254 11.867 10.567 1.00 0.00 LIG
7114ATOM 6947 H6 LIG 1 2.782 16.171 8.918 1.00 0.00 LIG
7115ATOM 6948 H7 LIG 1 1.917 15.127 7.794 1.00 0.00 LIG
7116ATOM 6949 H8 LIG 1 4.309 10.660 7.958 1.00 0.00 LIG
7117ATOM 6950 H9 LIG 1 4.755 10.161 9.589 1.00 0.00 LIG
7118ATOM 6951 H10 LIG 1 4.162 14.358 6.900 1.00 0.00 LIG
7119ATOM 6952 H11 LIG 1 4.928 15.550 7.948 1.00 0.00 LIG
7120ATOM 6953 H12 LIG 1 5.678 12.416 10.039 1.00 0.00 LIG
7121ATOM 6954 H13 LIG 1 5.236 12.920 8.409 1.00 0.00 LIG
7122ATOM 6955 H14 LIG 1 2.820 16.208 5.859 1.00 0.00 LIG
7123ATOM 6956 H15 LIG 1 4.553 16.245 5.554 1.00 0.00 LIG
7124ATOM 6957 H16 LIG 1 6.702 11.265 7.407 1.00 0.00 LIG
7125ATOM 6958 H17 LIG 1 7.147 10.691 9.002 1.00 0.00 LIG
7126ATOM 6959 H18 LIG 1 4.640 18.349 6.293 1.00 0.00 LIG
7127ATOM 6960 H19 LIG 1 4.282 17.753 7.915 1.00 0.00 LIG
7128ATOM 6961 H20 LIG 1 8.815 12.231 8.339 1.00 0.00 LIG
7129ATOM 6962 H21 LIG 1 7.933 12.949 9.658 1.00 0.00 LIG
7130ATOM 6963 H22 LIG 1 2.646 19.428 7.419 1.00 0.00 LIG
7131ATOM 6964 H23 LIG 1 1.834 17.874 7.329 1.00 0.00 LIG
7132ATOM 6965 H24 LIG 1 8.539 14.543 7.838 1.00 0.00 LIG
7133ATOM 6966 H25 LIG 1 6.829 14.512 8.204 1.00 0.00 LIG
7134ATOM 6967 H26 LIG 1 2.458 18.033 4.725 1.00 0.00 LIG
7135ATOM 6968 H27 LIG 1 2.728 19.729 5.098 1.00 0.00 LIG
7136ATOM 6969 H28 LIG 1 6.358 13.163 6.211 1.00 0.00 LIG
7137ATOM 6970 H29 LIG 1 8.081 12.987 5.879 1.00 0.00 LIG
7138ATOM 6971 H30 LIG 1 0.437 19.569 4.365 1.00 0.00 LIG
7139ATOM 6972 H31 LIG 1 0.356 19.765 6.114 1.00 0.00 LIG
7140ATOM 6973 H32 LIG 1 8.326 15.386 5.528 1.00 0.00 LIG
7141ATOM 6974 H33 LIG 1 6.639 15.656 5.988 1.00 0.00 LIG
7142ATOM 6975 H34 LIG 1 7.019 14.761 4.503 1.00 0.00 LIG
7143ATOM 6976 H35 LIG 1 -0.597 16.295 4.387 1.00 0.00 LIG
7144TER
7145REMARK Energy: -45.5717
7146REMARK SimpleFitness: -45.5717
7147REMARK FullFitness: -1949.7808
7148REMARK InterFull: -31.2885
7149REMARK IntraFull: -28.0263
7150REMARK solvFull: -2231.62
7151REMARK surfFull: 341.154
7152REMARK extraFull: 0.0
7153REMARK deltaGcompsolvpol: -2231.62
7154REMARK deltaGcompsolvnonpol: 341.154
7155REMARK deltaGprotsolvpol: -2238.93
7156REMARK deltaGprotsolvnonpol: 342.183
7157REMARK deltaGligsolvpol: -5.3424
7158REMARK deltaGligsolvnonpol: 8.92242
7159REMARK deltaGvdw: -31.2885
7160REMARK deltaGelec: 0.0
7161REMARK deltaG: -7.116983
7162REMARK Cluster: 13
7163REMARK ClusterRank: 7
7164ATOM 6921 O LIG 1 0.162 17.476 4.348 1.00 0.00 LIG
7165ATOM 6922 O1 LIG 1 -0.249 19.441 5.400 1.00 0.00 LIG
7166ATOM 6923 C LIG 1 3.855 11.834 8.370 1.00 0.00 LIG
7167ATOM 6924 C1 LIG 1 2.816 12.706 9.051 1.00 0.00 LIG
7168ATOM 6925 C2 LIG 1 4.943 11.388 9.332 1.00 0.00 LIG
7169ATOM 6926 C3 LIG 1 3.318 14.067 9.517 1.00 0.00 LIG
7170ATOM 6927 C4 LIG 1 6.204 12.226 9.219 1.00 0.00 LIG
7171ATOM 6928 C5 LIG 1 3.793 15.016 8.426 1.00 0.00 LIG
7172ATOM 6929 C6 LIG 1 6.940 11.924 7.931 1.00 0.00 LIG
7173ATOM 6930 C7 LIG 1 2.783 15.154 7.309 1.00 0.00 LIG
7174ATOM 6931 C8 LIG 1 7.030 13.123 7.004 1.00 0.00 LIG
7175ATOM 6932 C9 LIG 1 3.016 16.394 6.477 1.00 0.00 LIG
7176ATOM 6933 C10 LIG 1 7.905 14.212 7.597 1.00 0.00 LIG
7177ATOM 6934 C11 LIG 1 2.330 17.588 7.116 1.00 0.00 LIG
7178ATOM 6935 C12 LIG 1 8.264 15.276 6.577 1.00 0.00 LIG
7179ATOM 6936 C13 LIG 1 2.562 18.870 6.332 1.00 0.00 LIG
7180ATOM 6937 C14 LIG 1 7.074 16.134 6.192 1.00 0.00 LIG
7181ATOM 6938 C15 LIG 1 2.029 18.827 4.906 1.00 0.00 LIG
7182ATOM 6939 C16 LIG 1 6.572 15.787 4.809 1.00 0.00 LIG
7183ATOM 6940 C17 LIG 1 0.536 18.658 4.892 1.00 0.00 LIG
7184ATOM 6941 H LIG 1 4.264 12.335 7.492 1.00 0.00 LIG
7185ATOM 6942 H1 LIG 1 3.340 10.939 8.012 1.00 0.00 LIG
7186ATOM 6943 H2 LIG 1 2.430 12.168 9.921 1.00 0.00 LIG
7187ATOM 6944 H3 LIG 1 1.967 12.833 8.377 1.00 0.00 LIG
7188ATOM 6945 H4 LIG 1 5.203 10.349 9.116 1.00 0.00 LIG
7189ATOM 6946 H5 LIG 1 4.569 11.420 10.359 1.00 0.00 LIG
7190ATOM 6947 H6 LIG 1 4.108 13.945 10.261 1.00 0.00 LIG
7191ATOM 6948 H7 LIG 1 2.495 14.554 10.033 1.00 0.00 LIG
7192ATOM 6949 H8 LIG 1 6.859 11.980 10.058 1.00 0.00 LIG
7193ATOM 6950 H9 LIG 1 5.968 13.287 9.303 1.00 0.00 LIG
7194ATOM 6951 H10 LIG 1 4.740 14.672 8.012 1.00 0.00 LIG
7195ATOM 6952 H11 LIG 1 3.985 15.993 8.878 1.00 0.00 LIG
7196ATOM 6953 H12 LIG 1 6.465 11.091 7.404 1.00 0.00 LIG
7197ATOM 6954 H13 LIG 1 7.952 11.602 8.187 1.00 0.00 LIG
7198ATOM 6955 H14 LIG 1 1.778 15.191 7.726 1.00 0.00 LIG
7199ATOM 6956 H15 LIG 1 2.846 14.274 6.662 1.00 0.00 LIG
7200ATOM 6957 H16 LIG 1 6.031 13.508 6.791 1.00 0.00 LIG
7201ATOM 6958 H17 LIG 1 7.458 12.804 6.050 1.00 0.00 LIG
7202ATOM 6959 H18 LIG 1 2.592 16.218 5.487 1.00 0.00 LIG
7203ATOM 6960 H19 LIG 1 4.084 16.584 6.358 1.00 0.00 LIG
7204ATOM 6961 H20 LIG 1 8.827 13.760 7.970 1.00 0.00 LIG
7205ATOM 6962 H21 LIG 1 7.407 14.679 8.451 1.00 0.00 LIG
7206ATOM 6963 H22 LIG 1 2.709 17.724 8.132 1.00 0.00 LIG
7207ATOM 6964 H23 LIG 1 1.259 17.389 7.203 1.00 0.00 LIG
7208ATOM 6965 H24 LIG 1 8.708 14.817 5.690 1.00 0.00 LIG
7209ATOM 6966 H25 LIG 1 9.024 15.922 7.024 1.00 0.00 LIG
7210ATOM 6967 H26 LIG 1 3.635 19.075 6.299 1.00 0.00 LIG
7211ATOM 6968 H27 LIG 1 2.092 19.697 6.873 1.00 0.00 LIG
7212ATOM 6969 H28 LIG 1 7.381 17.183 6.187 1.00 0.00 LIG
7213ATOM 6970 H29 LIG 1 6.270 16.033 6.926 1.00 0.00 LIG
7214ATOM 6971 H30 LIG 1 2.509 18.036 4.326 1.00 0.00 LIG
7215ATOM 6972 H31 LIG 1 2.253 19.766 4.393 1.00 0.00 LIG
7216ATOM 6973 H32 LIG 1 6.210 14.757 4.767 1.00 0.00 LIG
7217ATOM 6974 H33 LIG 1 7.374 15.901 4.075 1.00 0.00 LIG
7218ATOM 6975 H34 LIG 1 5.753 16.453 4.525 1.00 0.00 LIG
7219ATOM 6976 H35 LIG 1 -0.810 17.367 4.414 1.00 0.00 LIG
7220TER
7221REMARK Energy: -62.4406
7222REMARK SimpleFitness: -62.4406
7223REMARK FullFitness: -1964.4385
7224REMARK InterFull: -35.6603
7225REMARK IntraFull: -39.9162
7226REMARK solvFull: -2228.24
7227REMARK surfFull: 339.378
7228REMARK extraFull: 0.0
7229REMARK deltaGcompsolvpol: -2228.24
7230REMARK deltaGcompsolvnonpol: 339.378
7231REMARK deltaGprotsolvpol: -2238.93
7232REMARK deltaGprotsolvnonpol: 342.183
7233REMARK deltaGligsolvpol: -5.14596
7234REMARK deltaGligsolvnonpol: 8.19405
7235REMARK deltaGvdw: -35.6603
7236REMARK deltaGelec: 0.0
7237REMARK deltaG: -7.4348197
7238REMARK Cluster: 14
7239REMARK ClusterRank: 0
7240ATOM 6921 O LIG 1 -9.376 -4.794 -10.917 1.00 0.00 LIG
7241ATOM 6922 O1 LIG 1 -9.356 -3.175 -9.328 1.00 0.00 LIG
7242ATOM 6923 C LIG 1 -6.560 -0.801 -4.520 1.00 0.00 LIG
7243ATOM 6924 C1 LIG 1 -7.335 -2.059 -4.220 1.00 0.00 LIG
7244ATOM 6925 C2 LIG 1 -7.428 0.251 -5.156 1.00 0.00 LIG
7245ATOM 6926 C3 LIG 1 -6.369 -3.087 -3.658 1.00 0.00 LIG
7246ATOM 6927 C4 LIG 1 -6.550 1.445 -5.476 1.00 0.00 LIG
7247ATOM 6928 C5 LIG 1 -7.055 -4.377 -3.248 1.00 0.00 LIG
7248ATOM 6929 C6 LIG 1 -7.334 2.583 -6.088 1.00 0.00 LIG
7249ATOM 6930 C7 LIG 1 -7.786 -5.065 -4.385 1.00 0.00 LIG
7250ATOM 6931 C8 LIG 1 -8.311 3.135 -5.078 1.00 0.00 LIG
7251ATOM 6932 C9 LIG 1 -6.840 -5.521 -5.476 1.00 0.00 LIG
7252ATOM 6933 C10 LIG 1 -8.783 4.502 -5.510 1.00 0.00 LIG
7253ATOM 6934 C11 LIG 1 -7.620 -6.054 -6.656 1.00 0.00 LIG
7254ATOM 6935 C12 LIG 1 -9.834 5.040 -4.564 1.00 0.00 LIG
7255ATOM 6936 C13 LIG 1 -8.146 -4.907 -7.493 1.00 0.00 LIG
7256ATOM 6937 C14 LIG 1 -9.256 5.337 -3.197 1.00 0.00 LIG
7257ATOM 6938 C15 LIG 1 -8.818 -5.459 -8.731 1.00 0.00 LIG
7258ATOM 6939 C16 LIG 1 -10.372 5.771 -2.287 1.00 0.00 LIG
7259ATOM 6940 C17 LIG 1 -9.178 -4.336 -9.659 1.00 0.00 LIG
7260ATOM 6941 H LIG 1 -5.740 -1.033 -5.190 1.00 0.00 LIG
7261ATOM 6942 H1 LIG 1 -6.110 -0.408 -3.609 1.00 0.00 LIG
7262ATOM 6943 H2 LIG 1 -7.800 -2.419 -5.140 1.00 0.00 LIG
7263ATOM 6944 H3 LIG 1 -8.131 -1.849 -3.502 1.00 0.00 LIG
7264ATOM 6945 H4 LIG 1 -8.228 0.517 -4.462 1.00 0.00 LIG
7265ATOM 6946 H5 LIG 1 -7.889 -0.135 -6.069 1.00 0.00 LIG
7266ATOM 6947 H6 LIG 1 -5.869 -2.668 -2.783 1.00 0.00 LIG
7267ATOM 6948 H7 LIG 1 -5.583 -3.287 -4.388 1.00 0.00 LIG
7268ATOM 6949 H8 LIG 1 -5.756 1.142 -6.161 1.00 0.00 LIG
7269ATOM 6950 H9 LIG 1 -6.059 1.792 -4.564 1.00 0.00 LIG
7270ATOM 6951 H10 LIG 1 -7.769 -4.158 -2.451 1.00 0.00 LIG
7271ATOM 6952 H11 LIG 1 -6.309 -5.061 -2.835 1.00 0.00 LIG
7272ATOM 6953 H12 LIG 1 -7.864 2.248 -6.983 1.00 0.00 LIG
7273ATOM 6954 H13 LIG 1 -6.638 3.372 -6.389 1.00 0.00 LIG
7274ATOM 6955 H14 LIG 1 -8.558 -4.408 -4.788 1.00 0.00 LIG
7275ATOM 6956 H15 LIG 1 -8.306 -5.941 -3.990 1.00 0.00 LIG
7276ATOM 6957 H16 LIG 1 -7.816 3.195 -4.107 1.00 0.00 LIG
7277ATOM 6958 H17 LIG 1 -9.169 2.467 -4.970 1.00 0.00 LIG
7278ATOM 6959 H18 LIG 1 -6.197 -6.305 -5.072 1.00 0.00 LIG
7279ATOM 6960 H19 LIG 1 -6.193 -4.710 -5.818 1.00 0.00 LIG
7280ATOM 6961 H20 LIG 1 -9.198 4.440 -6.520 1.00 0.00 LIG
7281ATOM 6962 H21 LIG 1 -7.929 5.183 -5.542 1.00 0.00 LIG
7282ATOM 6963 H22 LIG 1 -8.444 -6.688 -6.316 1.00 0.00 LIG
7283ATOM 6964 H23 LIG 1 -6.961 -6.671 -7.271 1.00 0.00 LIG
7284ATOM 6965 H24 LIG 1 -10.647 4.317 -4.468 1.00 0.00 LIG
7285ATOM 6966 H25 LIG 1 -10.260 5.957 -4.979 1.00 0.00 LIG
7286ATOM 6967 H26 LIG 1 -7.316 -4.249 -7.771 1.00 0.00 LIG
7287ATOM 6968 H27 LIG 1 -8.854 -4.302 -6.921 1.00 0.00 LIG
7288ATOM 6969 H28 LIG 1 -8.500 6.125 -3.269 1.00 0.00 LIG
7289ATOM 6970 H29 LIG 1 -8.778 4.457 -2.765 1.00 0.00 LIG
7290ATOM 6971 H30 LIG 1 -9.725 -6.009 -8.465 1.00 0.00 LIG
7291ATOM 6972 H31 LIG 1 -8.125 -6.135 -9.238 1.00 0.00 LIG
7292ATOM 6973 H32 LIG 1 -11.157 5.010 -2.248 1.00 0.00 LIG
7293ATOM 6974 H33 LIG 1 -10.807 6.701 -2.656 1.00 0.00 LIG
7294ATOM 6975 H34 LIG 1 -9.999 5.936 -1.274 1.00 0.00 LIG
7295ATOM 6976 H35 LIG 1 -9.665 -4.055 -11.494 1.00 0.00 LIG
7296TER
7297REMARK Energy: -62.4406
7298REMARK SimpleFitness: -62.4406
7299REMARK FullFitness: -1964.4385
7300REMARK InterFull: -35.6603
7301REMARK IntraFull: -39.9162
7302REMARK solvFull: -2228.24
7303REMARK surfFull: 339.378
7304REMARK extraFull: 0.0
7305REMARK deltaGcompsolvpol: -2228.24
7306REMARK deltaGcompsolvnonpol: 339.378
7307REMARK deltaGprotsolvpol: -2238.93
7308REMARK deltaGprotsolvnonpol: 342.183
7309REMARK deltaGligsolvpol: -5.14596
7310REMARK deltaGligsolvnonpol: 8.19405
7311REMARK deltaGvdw: -35.6603
7312REMARK deltaGelec: 0.0
7313REMARK deltaG: -7.4348197
7314REMARK Cluster: 14
7315REMARK ClusterRank: 1
7316ATOM 6921 O LIG 1 -9.376 -4.794 -10.917 1.00 0.00 LIG
7317ATOM 6922 O1 LIG 1 -9.356 -3.175 -9.328 1.00 0.00 LIG
7318ATOM 6923 C LIG 1 -6.560 -0.801 -4.520 1.00 0.00 LIG
7319ATOM 6924 C1 LIG 1 -7.335 -2.059 -4.220 1.00 0.00 LIG
7320ATOM 6925 C2 LIG 1 -7.428 0.251 -5.156 1.00 0.00 LIG
7321ATOM 6926 C3 LIG 1 -6.369 -3.087 -3.658 1.00 0.00 LIG
7322ATOM 6927 C4 LIG 1 -6.550 1.445 -5.476 1.00 0.00 LIG
7323ATOM 6928 C5 LIG 1 -7.055 -4.377 -3.248 1.00 0.00 LIG
7324ATOM 6929 C6 LIG 1 -7.334 2.583 -6.088 1.00 0.00 LIG
7325ATOM 6930 C7 LIG 1 -7.786 -5.065 -4.385 1.00 0.00 LIG
7326ATOM 6931 C8 LIG 1 -8.311 3.135 -5.078 1.00 0.00 LIG
7327ATOM 6932 C9 LIG 1 -6.840 -5.521 -5.476 1.00 0.00 LIG
7328ATOM 6933 C10 LIG 1 -8.783 4.502 -5.510 1.00 0.00 LIG
7329ATOM 6934 C11 LIG 1 -7.620 -6.054 -6.656 1.00 0.00 LIG
7330ATOM 6935 C12 LIG 1 -9.834 5.040 -4.564 1.00 0.00 LIG
7331ATOM 6936 C13 LIG 1 -8.146 -4.907 -7.493 1.00 0.00 LIG
7332ATOM 6937 C14 LIG 1 -9.256 5.337 -3.197 1.00 0.00 LIG
7333ATOM 6938 C15 LIG 1 -8.818 -5.459 -8.731 1.00 0.00 LIG
7334ATOM 6939 C16 LIG 1 -10.372 5.771 -2.287 1.00 0.00 LIG
7335ATOM 6940 C17 LIG 1 -9.178 -4.336 -9.659 1.00 0.00 LIG
7336ATOM 6941 H LIG 1 -5.740 -1.033 -5.190 1.00 0.00 LIG
7337ATOM 6942 H1 LIG 1 -6.110 -0.408 -3.609 1.00 0.00 LIG
7338ATOM 6943 H2 LIG 1 -7.800 -2.419 -5.140 1.00 0.00 LIG
7339ATOM 6944 H3 LIG 1 -8.131 -1.849 -3.502 1.00 0.00 LIG
7340ATOM 6945 H4 LIG 1 -8.228 0.517 -4.462 1.00 0.00 LIG
7341ATOM 6946 H5 LIG 1 -7.889 -0.135 -6.069 1.00 0.00 LIG
7342ATOM 6947 H6 LIG 1 -5.869 -2.668 -2.783 1.00 0.00 LIG
7343ATOM 6948 H7 LIG 1 -5.583 -3.287 -4.388 1.00 0.00 LIG
7344ATOM 6949 H8 LIG 1 -5.756 1.142 -6.161 1.00 0.00 LIG
7345ATOM 6950 H9 LIG 1 -6.059 1.792 -4.564 1.00 0.00 LIG
7346ATOM 6951 H10 LIG 1 -7.769 -4.158 -2.451 1.00 0.00 LIG
7347ATOM 6952 H11 LIG 1 -6.309 -5.061 -2.835 1.00 0.00 LIG
7348ATOM 6953 H12 LIG 1 -7.864 2.248 -6.983 1.00 0.00 LIG
7349ATOM 6954 H13 LIG 1 -6.638 3.372 -6.389 1.00 0.00 LIG
7350ATOM 6955 H14 LIG 1 -8.558 -4.408 -4.788 1.00 0.00 LIG
7351ATOM 6956 H15 LIG 1 -8.306 -5.941 -3.990 1.00 0.00 LIG
7352ATOM 6957 H16 LIG 1 -7.816 3.195 -4.107 1.00 0.00 LIG
7353ATOM 6958 H17 LIG 1 -9.169 2.467 -4.970 1.00 0.00 LIG
7354ATOM 6959 H18 LIG 1 -6.197 -6.305 -5.072 1.00 0.00 LIG
7355ATOM 6960 H19 LIG 1 -6.193 -4.710 -5.818 1.00 0.00 LIG
7356ATOM 6961 H20 LIG 1 -9.198 4.440 -6.520 1.00 0.00 LIG
7357ATOM 6962 H21 LIG 1 -7.929 5.183 -5.542 1.00 0.00 LIG
7358ATOM 6963 H22 LIG 1 -8.444 -6.688 -6.316 1.00 0.00 LIG
7359ATOM 6964 H23 LIG 1 -6.961 -6.671 -7.271 1.00 0.00 LIG
7360ATOM 6965 H24 LIG 1 -10.647 4.317 -4.468 1.00 0.00 LIG
7361ATOM 6966 H25 LIG 1 -10.260 5.957 -4.979 1.00 0.00 LIG
7362ATOM 6967 H26 LIG 1 -7.316 -4.249 -7.771 1.00 0.00 LIG
7363ATOM 6968 H27 LIG 1 -8.854 -4.302 -6.921 1.00 0.00 LIG
7364ATOM 6969 H28 LIG 1 -8.500 6.125 -3.269 1.00 0.00 LIG
7365ATOM 6970 H29 LIG 1 -8.778 4.457 -2.765 1.00 0.00 LIG
7366ATOM 6971 H30 LIG 1 -9.725 -6.009 -8.465 1.00 0.00 LIG
7367ATOM 6972 H31 LIG 1 -8.125 -6.135 -9.238 1.00 0.00 LIG
7368ATOM 6973 H32 LIG 1 -11.157 5.010 -2.248 1.00 0.00 LIG
7369ATOM 6974 H33 LIG 1 -10.807 6.701 -2.656 1.00 0.00 LIG
7370ATOM 6975 H34 LIG 1 -9.999 5.936 -1.274 1.00 0.00 LIG
7371ATOM 6976 H35 LIG 1 -9.665 -4.055 -11.494 1.00 0.00 LIG
7372TER
7373REMARK Energy: -62.4406
7374REMARK SimpleFitness: -62.4406
7375REMARK FullFitness: -1964.4385
7376REMARK InterFull: -35.6603
7377REMARK IntraFull: -39.9162
7378REMARK solvFull: -2228.24
7379REMARK surfFull: 339.378
7380REMARK extraFull: 0.0
7381REMARK deltaGcompsolvpol: -2228.24
7382REMARK deltaGcompsolvnonpol: 339.378
7383REMARK deltaGprotsolvpol: -2238.93
7384REMARK deltaGprotsolvnonpol: 342.183
7385REMARK deltaGligsolvpol: -5.14596
7386REMARK deltaGligsolvnonpol: 8.19405
7387REMARK deltaGvdw: -35.6603
7388REMARK deltaGelec: 0.0
7389REMARK deltaG: -7.4348197
7390REMARK Cluster: 14
7391REMARK ClusterRank: 2
7392ATOM 6921 O LIG 1 -9.376 -4.794 -10.917 1.00 0.00 LIG
7393ATOM 6922 O1 LIG 1 -9.356 -3.175 -9.328 1.00 0.00 LIG
7394ATOM 6923 C LIG 1 -6.560 -0.801 -4.520 1.00 0.00 LIG
7395ATOM 6924 C1 LIG 1 -7.335 -2.059 -4.220 1.00 0.00 LIG
7396ATOM 6925 C2 LIG 1 -7.428 0.251 -5.156 1.00 0.00 LIG
7397ATOM 6926 C3 LIG 1 -6.369 -3.087 -3.658 1.00 0.00 LIG
7398ATOM 6927 C4 LIG 1 -6.550 1.445 -5.476 1.00 0.00 LIG
7399ATOM 6928 C5 LIG 1 -7.055 -4.377 -3.248 1.00 0.00 LIG
7400ATOM 6929 C6 LIG 1 -7.334 2.583 -6.088 1.00 0.00 LIG
7401ATOM 6930 C7 LIG 1 -7.786 -5.065 -4.385 1.00 0.00 LIG
7402ATOM 6931 C8 LIG 1 -8.311 3.135 -5.078 1.00 0.00 LIG
7403ATOM 6932 C9 LIG 1 -6.840 -5.521 -5.476 1.00 0.00 LIG
7404ATOM 6933 C10 LIG 1 -8.783 4.502 -5.510 1.00 0.00 LIG
7405ATOM 6934 C11 LIG 1 -7.620 -6.054 -6.656 1.00 0.00 LIG
7406ATOM 6935 C12 LIG 1 -9.834 5.040 -4.564 1.00 0.00 LIG
7407ATOM 6936 C13 LIG 1 -8.146 -4.907 -7.493 1.00 0.00 LIG
7408ATOM 6937 C14 LIG 1 -9.256 5.337 -3.197 1.00 0.00 LIG
7409ATOM 6938 C15 LIG 1 -8.818 -5.459 -8.731 1.00 0.00 LIG
7410ATOM 6939 C16 LIG 1 -10.372 5.771 -2.287 1.00 0.00 LIG
7411ATOM 6940 C17 LIG 1 -9.178 -4.336 -9.659 1.00 0.00 LIG
7412ATOM 6941 H LIG 1 -5.740 -1.033 -5.190 1.00 0.00 LIG
7413ATOM 6942 H1 LIG 1 -6.110 -0.408 -3.609 1.00 0.00 LIG
7414ATOM 6943 H2 LIG 1 -7.800 -2.419 -5.140 1.00 0.00 LIG
7415ATOM 6944 H3 LIG 1 -8.131 -1.849 -3.502 1.00 0.00 LIG
7416ATOM 6945 H4 LIG 1 -8.228 0.517 -4.462 1.00 0.00 LIG
7417ATOM 6946 H5 LIG 1 -7.889 -0.135 -6.069 1.00 0.00 LIG
7418ATOM 6947 H6 LIG 1 -5.869 -2.668 -2.783 1.00 0.00 LIG
7419ATOM 6948 H7 LIG 1 -5.583 -3.287 -4.388 1.00 0.00 LIG
7420ATOM 6949 H8 LIG 1 -5.756 1.142 -6.161 1.00 0.00 LIG
7421ATOM 6950 H9 LIG 1 -6.059 1.792 -4.564 1.00 0.00 LIG
7422ATOM 6951 H10 LIG 1 -7.769 -4.158 -2.451 1.00 0.00 LIG
7423ATOM 6952 H11 LIG 1 -6.309 -5.061 -2.835 1.00 0.00 LIG
7424ATOM 6953 H12 LIG 1 -7.864 2.248 -6.983 1.00 0.00 LIG
7425ATOM 6954 H13 LIG 1 -6.638 3.372 -6.389 1.00 0.00 LIG
7426ATOM 6955 H14 LIG 1 -8.558 -4.408 -4.788 1.00 0.00 LIG
7427ATOM 6956 H15 LIG 1 -8.306 -5.941 -3.990 1.00 0.00 LIG
7428ATOM 6957 H16 LIG 1 -7.816 3.195 -4.107 1.00 0.00 LIG
7429ATOM 6958 H17 LIG 1 -9.169 2.467 -4.970 1.00 0.00 LIG
7430ATOM 6959 H18 LIG 1 -6.197 -6.305 -5.072 1.00 0.00 LIG
7431ATOM 6960 H19 LIG 1 -6.193 -4.710 -5.818 1.00 0.00 LIG
7432ATOM 6961 H20 LIG 1 -9.198 4.440 -6.520 1.00 0.00 LIG
7433ATOM 6962 H21 LIG 1 -7.929 5.183 -5.542 1.00 0.00 LIG
7434ATOM 6963 H22 LIG 1 -8.444 -6.688 -6.316 1.00 0.00 LIG
7435ATOM 6964 H23 LIG 1 -6.961 -6.671 -7.271 1.00 0.00 LIG
7436ATOM 6965 H24 LIG 1 -10.647 4.317 -4.468 1.00 0.00 LIG
7437ATOM 6966 H25 LIG 1 -10.260 5.957 -4.979 1.00 0.00 LIG
7438ATOM 6967 H26 LIG 1 -7.316 -4.249 -7.771 1.00 0.00 LIG
7439ATOM 6968 H27 LIG 1 -8.854 -4.302 -6.921 1.00 0.00 LIG
7440ATOM 6969 H28 LIG 1 -8.500 6.125 -3.269 1.00 0.00 LIG
7441ATOM 6970 H29 LIG 1 -8.778 4.457 -2.765 1.00 0.00 LIG
7442ATOM 6971 H30 LIG 1 -9.725 -6.009 -8.465 1.00 0.00 LIG
7443ATOM 6972 H31 LIG 1 -8.125 -6.135 -9.238 1.00 0.00 LIG
7444ATOM 6973 H32 LIG 1 -11.157 5.010 -2.248 1.00 0.00 LIG
7445ATOM 6974 H33 LIG 1 -10.807 6.701 -2.656 1.00 0.00 LIG
7446ATOM 6975 H34 LIG 1 -9.999 5.936 -1.274 1.00 0.00 LIG
7447ATOM 6976 H35 LIG 1 -9.665 -4.055 -11.494 1.00 0.00 LIG
7448TER
7449REMARK Energy: -62.2398
7450REMARK SimpleFitness: -62.2398
7451REMARK FullFitness: -1964.3491
7452REMARK InterFull: -37.7961
7453REMARK IntraFull: -38.7491
7454REMARK solvFull: -2227.02
7455REMARK surfFull: 339.216
7456REMARK extraFull: 0.0
7457REMARK deltaGcompsolvpol: -2227.02
7458REMARK deltaGcompsolvnonpol: 339.216
7459REMARK deltaGprotsolvpol: -2238.93
7460REMARK deltaGprotsolvnonpol: 342.183
7461REMARK deltaGligsolvpol: -5.24065
7462REMARK deltaGligsolvnonpol: 8.29541
7463REMARK deltaGvdw: -37.7961
7464REMARK deltaGelec: 0.0
7465REMARK deltaG: -7.5813217
7466REMARK Cluster: 14
7467REMARK ClusterRank: 3
7468ATOM 6921 O LIG 1 -8.561 -4.759 -10.672 1.00 0.00 LIG
7469ATOM 6922 O1 LIG 1 -10.273 -3.869 -9.481 1.00 0.00 LIG
7470ATOM 6923 C LIG 1 -6.574 -0.811 -4.530 1.00 0.00 LIG
7471ATOM 6924 C1 LIG 1 -7.349 -2.071 -4.242 1.00 0.00 LIG
7472ATOM 6925 C2 LIG 1 -7.440 0.247 -5.160 1.00 0.00 LIG
7473ATOM 6926 C3 LIG 1 -6.383 -3.106 -3.695 1.00 0.00 LIG
7474ATOM 6927 C4 LIG 1 -6.558 1.440 -5.475 1.00 0.00 LIG
7475ATOM 6928 C5 LIG 1 -7.073 -4.390 -3.276 1.00 0.00 LIG
7476ATOM 6929 C6 LIG 1 -7.338 2.581 -6.087 1.00 0.00 LIG
7477ATOM 6930 C7 LIG 1 -7.807 -5.083 -4.408 1.00 0.00 LIG
7478ATOM 6931 C8 LIG 1 -8.318 3.133 -5.080 1.00 0.00 LIG
7479ATOM 6932 C9 LIG 1 -6.867 -5.560 -5.495 1.00 0.00 LIG
7480ATOM 6933 C10 LIG 1 -8.781 4.503 -5.510 1.00 0.00 LIG
7481ATOM 6934 C11 LIG 1 -7.661 -6.193 -6.616 1.00 0.00 LIG
7482ATOM 6935 C12 LIG 1 -9.833 5.043 -4.566 1.00 0.00 LIG
7483ATOM 6936 C13 LIG 1 -8.204 -5.123 -7.538 1.00 0.00 LIG
7484ATOM 6937 C14 LIG 1 -9.256 5.339 -3.198 1.00 0.00 LIG
7485ATOM 6938 C15 LIG 1 -9.068 -5.766 -8.602 1.00 0.00 LIG
7486ATOM 6939 C16 LIG 1 -10.374 5.773 -2.289 1.00 0.00 LIG
7487ATOM 6940 C17 LIG 1 -9.437 -4.745 -9.639 1.00 0.00 LIG
7488ATOM 6941 H LIG 1 -5.752 -1.037 -5.200 1.00 0.00 LIG
7489ATOM 6942 H1 LIG 1 -6.126 -0.425 -3.614 1.00 0.00 LIG
7490ATOM 6943 H2 LIG 1 -7.818 -2.423 -5.164 1.00 0.00 LIG
7491ATOM 6944 H3 LIG 1 -8.143 -1.869 -3.518 1.00 0.00 LIG
7492ATOM 6945 H4 LIG 1 -8.238 0.512 -4.463 1.00 0.00 LIG
7493ATOM 6946 H5 LIG 1 -7.902 -0.134 -6.074 1.00 0.00 LIG
7494ATOM 6947 H6 LIG 1 -5.869 -2.690 -2.826 1.00 0.00 LIG
7495ATOM 6948 H7 LIG 1 -5.608 -3.312 -4.436 1.00 0.00 LIG
7496ATOM 6949 H8 LIG 1 -5.763 1.136 -6.159 1.00 0.00 LIG
7497ATOM 6950 H9 LIG 1 -6.068 1.784 -4.561 1.00 0.00 LIG
7498ATOM 6951 H10 LIG 1 -7.785 -4.164 -2.480 1.00 0.00 LIG
7499ATOM 6952 H11 LIG 1 -6.329 -5.074 -2.860 1.00 0.00 LIG
7500ATOM 6953 H12 LIG 1 -7.866 2.248 -6.985 1.00 0.00 LIG
7501ATOM 6954 H13 LIG 1 -6.640 3.368 -6.385 1.00 0.00 LIG
7502ATOM 6955 H14 LIG 1 -8.574 -4.426 -4.822 1.00 0.00 LIG
7503ATOM 6956 H15 LIG 1 -8.333 -5.952 -4.002 1.00 0.00 LIG
7504ATOM 6957 H16 LIG 1 -7.826 3.188 -4.106 1.00 0.00 LIG
7505ATOM 6958 H17 LIG 1 -9.179 2.468 -4.978 1.00 0.00 LIG
7506ATOM 6959 H18 LIG 1 -6.182 -6.293 -5.065 1.00 0.00 LIG
7507ATOM 6960 H19 LIG 1 -6.266 -4.740 -5.896 1.00 0.00 LIG
7508ATOM 6961 H20 LIG 1 -9.194 4.445 -6.521 1.00 0.00 LIG
7509ATOM 6962 H21 LIG 1 -7.925 5.180 -5.538 1.00 0.00 LIG
7510ATOM 6963 H22 LIG 1 -8.477 -6.797 -6.209 1.00 0.00 LIG
7511ATOM 6964 H23 LIG 1 -7.012 -6.859 -7.191 1.00 0.00 LIG
7512ATOM 6965 H24 LIG 1 -10.648 4.323 -4.472 1.00 0.00 LIG
7513ATOM 6966 H25 LIG 1 -10.256 5.962 -4.981 1.00 0.00 LIG
7514ATOM 6967 H26 LIG 1 -7.370 -4.579 -7.993 1.00 0.00 LIG
7515ATOM 6968 H27 LIG 1 -8.794 -4.390 -6.981 1.00 0.00 LIG
7516ATOM 6969 H28 LIG 1 -8.500 6.126 -3.268 1.00 0.00 LIG
7517ATOM 6970 H29 LIG 1 -8.780 4.457 -2.766 1.00 0.00 LIG
7518ATOM 6971 H30 LIG 1 -9.989 -6.164 -8.170 1.00 0.00 LIG
7519ATOM 6972 H31 LIG 1 -8.548 -6.605 -9.074 1.00 0.00 LIG
7520ATOM 6973 H32 LIG 1 -11.160 5.014 -2.254 1.00 0.00 LIG
7521ATOM 6974 H33 LIG 1 -10.806 6.705 -2.657 1.00 0.00 LIG
7522ATOM 6975 H34 LIG 1 -10.002 5.935 -1.275 1.00 0.00 LIG
7523ATOM 6976 H35 LIG 1 -8.757 -4.008 -11.272 1.00 0.00 LIG
7524TER
7525REMARK Energy: -62.2398
7526REMARK SimpleFitness: -62.2398
7527REMARK FullFitness: -1964.3491
7528REMARK InterFull: -37.7961
7529REMARK IntraFull: -38.7491
7530REMARK solvFull: -2227.02
7531REMARK surfFull: 339.216
7532REMARK extraFull: 0.0
7533REMARK deltaGcompsolvpol: -2227.02
7534REMARK deltaGcompsolvnonpol: 339.216
7535REMARK deltaGprotsolvpol: -2238.93
7536REMARK deltaGprotsolvnonpol: 342.183
7537REMARK deltaGligsolvpol: -5.24065
7538REMARK deltaGligsolvnonpol: 8.29541
7539REMARK deltaGvdw: -37.7961
7540REMARK deltaGelec: 0.0
7541REMARK deltaG: -7.5813217
7542REMARK Cluster: 14
7543REMARK ClusterRank: 4
7544ATOM 6921 O LIG 1 -8.561 -4.759 -10.672 1.00 0.00 LIG
7545ATOM 6922 O1 LIG 1 -10.273 -3.869 -9.481 1.00 0.00 LIG
7546ATOM 6923 C LIG 1 -6.574 -0.811 -4.530 1.00 0.00 LIG
7547ATOM 6924 C1 LIG 1 -7.349 -2.071 -4.242 1.00 0.00 LIG
7548ATOM 6925 C2 LIG 1 -7.440 0.247 -5.160 1.00 0.00 LIG
7549ATOM 6926 C3 LIG 1 -6.383 -3.106 -3.695 1.00 0.00 LIG
7550ATOM 6927 C4 LIG 1 -6.558 1.440 -5.475 1.00 0.00 LIG
7551ATOM 6928 C5 LIG 1 -7.073 -4.390 -3.276 1.00 0.00 LIG
7552ATOM 6929 C6 LIG 1 -7.338 2.581 -6.087 1.00 0.00 LIG
7553ATOM 6930 C7 LIG 1 -7.807 -5.083 -4.408 1.00 0.00 LIG
7554ATOM 6931 C8 LIG 1 -8.318 3.133 -5.080 1.00 0.00 LIG
7555ATOM 6932 C9 LIG 1 -6.867 -5.560 -5.495 1.00 0.00 LIG
7556ATOM 6933 C10 LIG 1 -8.781 4.503 -5.510 1.00 0.00 LIG
7557ATOM 6934 C11 LIG 1 -7.661 -6.193 -6.616 1.00 0.00 LIG
7558ATOM 6935 C12 LIG 1 -9.833 5.043 -4.566 1.00 0.00 LIG
7559ATOM 6936 C13 LIG 1 -8.204 -5.123 -7.538 1.00 0.00 LIG
7560ATOM 6937 C14 LIG 1 -9.256 5.339 -3.198 1.00 0.00 LIG
7561ATOM 6938 C15 LIG 1 -9.068 -5.766 -8.602 1.00 0.00 LIG
7562ATOM 6939 C16 LIG 1 -10.374 5.773 -2.289 1.00 0.00 LIG
7563ATOM 6940 C17 LIG 1 -9.437 -4.745 -9.639 1.00 0.00 LIG
7564ATOM 6941 H LIG 1 -5.752 -1.037 -5.200 1.00 0.00 LIG
7565ATOM 6942 H1 LIG 1 -6.126 -0.425 -3.614 1.00 0.00 LIG
7566ATOM 6943 H2 LIG 1 -7.818 -2.423 -5.164 1.00 0.00 LIG
7567ATOM 6944 H3 LIG 1 -8.143 -1.869 -3.518 1.00 0.00 LIG
7568ATOM 6945 H4 LIG 1 -8.238 0.512 -4.463 1.00 0.00 LIG
7569ATOM 6946 H5 LIG 1 -7.902 -0.134 -6.074 1.00 0.00 LIG
7570ATOM 6947 H6 LIG 1 -5.869 -2.690 -2.826 1.00 0.00 LIG
7571ATOM 6948 H7 LIG 1 -5.608 -3.312 -4.436 1.00 0.00 LIG
7572ATOM 6949 H8 LIG 1 -5.763 1.136 -6.159 1.00 0.00 LIG
7573ATOM 6950 H9 LIG 1 -6.068 1.784 -4.561 1.00 0.00 LIG
7574ATOM 6951 H10 LIG 1 -7.785 -4.164 -2.480 1.00 0.00 LIG
7575ATOM 6952 H11 LIG 1 -6.329 -5.074 -2.860 1.00 0.00 LIG
7576ATOM 6953 H12 LIG 1 -7.866 2.248 -6.985 1.00 0.00 LIG
7577ATOM 6954 H13 LIG 1 -6.640 3.368 -6.385 1.00 0.00 LIG
7578ATOM 6955 H14 LIG 1 -8.574 -4.426 -4.822 1.00 0.00 LIG
7579ATOM 6956 H15 LIG 1 -8.333 -5.952 -4.002 1.00 0.00 LIG
7580ATOM 6957 H16 LIG 1 -7.826 3.188 -4.106 1.00 0.00 LIG
7581ATOM 6958 H17 LIG 1 -9.179 2.468 -4.978 1.00 0.00 LIG
7582ATOM 6959 H18 LIG 1 -6.182 -6.293 -5.065 1.00 0.00 LIG
7583ATOM 6960 H19 LIG 1 -6.266 -4.740 -5.896 1.00 0.00 LIG
7584ATOM 6961 H20 LIG 1 -9.194 4.445 -6.521 1.00 0.00 LIG
7585ATOM 6962 H21 LIG 1 -7.925 5.180 -5.538 1.00 0.00 LIG
7586ATOM 6963 H22 LIG 1 -8.477 -6.797 -6.209 1.00 0.00 LIG
7587ATOM 6964 H23 LIG 1 -7.012 -6.859 -7.191 1.00 0.00 LIG
7588ATOM 6965 H24 LIG 1 -10.648 4.323 -4.472 1.00 0.00 LIG
7589ATOM 6966 H25 LIG 1 -10.256 5.962 -4.981 1.00 0.00 LIG
7590ATOM 6967 H26 LIG 1 -7.370 -4.579 -7.993 1.00 0.00 LIG
7591ATOM 6968 H27 LIG 1 -8.794 -4.390 -6.981 1.00 0.00 LIG
7592ATOM 6969 H28 LIG 1 -8.500 6.126 -3.268 1.00 0.00 LIG
7593ATOM 6970 H29 LIG 1 -8.780 4.457 -2.766 1.00 0.00 LIG
7594ATOM 6971 H30 LIG 1 -9.989 -6.164 -8.170 1.00 0.00 LIG
7595ATOM 6972 H31 LIG 1 -8.548 -6.605 -9.074 1.00 0.00 LIG
7596ATOM 6973 H32 LIG 1 -11.160 5.014 -2.254 1.00 0.00 LIG
7597ATOM 6974 H33 LIG 1 -10.806 6.705 -2.657 1.00 0.00 LIG
7598ATOM 6975 H34 LIG 1 -10.002 5.935 -1.275 1.00 0.00 LIG
7599ATOM 6976 H35 LIG 1 -8.757 -4.008 -11.272 1.00 0.00 LIG
7600TER
7601REMARK Energy: -62.2381
7602REMARK SimpleFitness: -62.2381
7603REMARK FullFitness: -1964.2971
7604REMARK InterFull: -37.7858
7605REMARK IntraFull: -38.8205
7606REMARK solvFull: -2226.91
7607REMARK surfFull: 339.219
7608REMARK extraFull: 0.0
7609REMARK deltaGcompsolvpol: -2226.91
7610REMARK deltaGcompsolvnonpol: 339.219
7611REMARK deltaGprotsolvpol: -2238.93
7612REMARK deltaGprotsolvnonpol: 342.183
7613REMARK deltaGligsolvpol: -5.24154
7614REMARK deltaGligsolvnonpol: 8.28791
7615REMARK deltaGvdw: -37.7858
7616REMARK deltaGelec: 0.0
7617REMARK deltaG: -7.572562
7618REMARK Cluster: 14
7619REMARK ClusterRank: 5
7620ATOM 6921 O LIG 1 -8.678 -4.864 -10.645 1.00 0.00 LIG
7621ATOM 6922 O1 LIG 1 -10.404 -4.033 -9.433 1.00 0.00 LIG
7622ATOM 6923 C LIG 1 -6.576 -0.816 -4.530 1.00 0.00 LIG
7623ATOM 6924 C1 LIG 1 -7.349 -2.078 -4.242 1.00 0.00 LIG
7624ATOM 6925 C2 LIG 1 -7.442 0.242 -5.160 1.00 0.00 LIG
7625ATOM 6926 C3 LIG 1 -6.380 -3.110 -3.697 1.00 0.00 LIG
7626ATOM 6927 C4 LIG 1 -6.560 1.435 -5.475 1.00 0.00 LIG
7627ATOM 6928 C5 LIG 1 -7.068 -4.394 -3.273 1.00 0.00 LIG
7628ATOM 6929 C6 LIG 1 -7.340 2.575 -6.088 1.00 0.00 LIG
7629ATOM 6930 C7 LIG 1 -7.806 -5.091 -4.399 1.00 0.00 LIG
7630ATOM 6931 C8 LIG 1 -8.318 3.129 -5.080 1.00 0.00 LIG
7631ATOM 6932 C9 LIG 1 -6.870 -5.563 -5.493 1.00 0.00 LIG
7632ATOM 6933 C10 LIG 1 -8.783 4.498 -5.513 1.00 0.00 LIG
7633ATOM 6934 C11 LIG 1 -7.663 -6.233 -6.593 1.00 0.00 LIG
7634ATOM 6935 C12 LIG 1 -9.833 5.040 -4.568 1.00 0.00 LIG
7635ATOM 6936 C13 LIG 1 -8.259 -5.192 -7.516 1.00 0.00 LIG
7636ATOM 6937 C14 LIG 1 -9.255 5.338 -3.201 1.00 0.00 LIG
7637ATOM 6938 C15 LIG 1 -9.113 -5.876 -8.562 1.00 0.00 LIG
7638ATOM 6939 C16 LIG 1 -10.371 5.774 -2.292 1.00 0.00 LIG
7639ATOM 6940 C17 LIG 1 -9.538 -4.878 -9.599 1.00 0.00 LIG
7640ATOM 6941 H LIG 1 -5.753 -1.040 -5.199 1.00 0.00 LIG
7641ATOM 6942 H1 LIG 1 -6.129 -0.430 -3.614 1.00 0.00 LIG
7642ATOM 6943 H2 LIG 1 -7.818 -2.430 -5.164 1.00 0.00 LIG
7643ATOM 6944 H3 LIG 1 -8.143 -1.877 -3.518 1.00 0.00 LIG
7644ATOM 6945 H4 LIG 1 -8.241 0.507 -4.464 1.00 0.00 LIG
7645ATOM 6946 H5 LIG 1 -7.904 -0.139 -6.074 1.00 0.00 LIG
7646ATOM 6947 H6 LIG 1 -5.863 -2.692 -2.830 1.00 0.00 LIG
7647ATOM 6948 H7 LIG 1 -5.608 -3.319 -4.440 1.00 0.00 LIG
7648ATOM 6949 H8 LIG 1 -5.764 1.131 -6.158 1.00 0.00 LIG
7649ATOM 6950 H9 LIG 1 -6.071 1.780 -4.560 1.00 0.00 LIG
7650ATOM 6951 H10 LIG 1 -7.777 -4.166 -2.474 1.00 0.00 LIG
7651ATOM 6952 H11 LIG 1 -6.322 -5.076 -2.857 1.00 0.00 LIG
7652ATOM 6953 H12 LIG 1 -7.869 2.241 -6.984 1.00 0.00 LIG
7653ATOM 6954 H13 LIG 1 -6.641 3.362 -6.388 1.00 0.00 LIG
7654ATOM 6955 H14 LIG 1 -8.578 -4.437 -4.809 1.00 0.00 LIG
7655ATOM 6956 H15 LIG 1 -8.325 -5.962 -3.989 1.00 0.00 LIG
7656ATOM 6957 H16 LIG 1 -7.825 3.187 -4.108 1.00 0.00 LIG
7657ATOM 6958 H17 LIG 1 -9.179 2.464 -4.975 1.00 0.00 LIG
7658ATOM 6959 H18 LIG 1 -6.162 -6.273 -5.061 1.00 0.00 LIG
7659ATOM 6960 H19 LIG 1 -6.295 -4.735 -5.914 1.00 0.00 LIG
7660ATOM 6961 H20 LIG 1 -9.197 4.438 -6.523 1.00 0.00 LIG
7661ATOM 6962 H21 LIG 1 -7.927 5.175 -5.544 1.00 0.00 LIG
7662ATOM 6963 H22 LIG 1 -8.451 -6.859 -6.166 1.00 0.00 LIG
7663ATOM 6964 H23 LIG 1 -7.003 -6.883 -7.172 1.00 0.00 LIG
7664ATOM 6965 H24 LIG 1 -10.648 4.319 -4.472 1.00 0.00 LIG
7665ATOM 6966 H25 LIG 1 -10.257 5.958 -4.985 1.00 0.00 LIG
7666ATOM 6967 H26 LIG 1 -7.452 -4.622 -7.987 1.00 0.00 LIG
7667ATOM 6968 H27 LIG 1 -8.867 -4.476 -6.956 1.00 0.00 LIG
7668ATOM 6969 H28 LIG 1 -8.499 6.125 -3.275 1.00 0.00 LIG
7669ATOM 6970 H29 LIG 1 -8.778 4.457 -2.769 1.00 0.00 LIG
7670ATOM 6971 H30 LIG 1 -10.011 -6.307 -8.112 1.00 0.00 LIG
7671ATOM 6972 H31 LIG 1 -8.568 -6.697 -9.036 1.00 0.00 LIG
7672ATOM 6973 H32 LIG 1 -11.158 5.015 -2.255 1.00 0.00 LIG
7673ATOM 6974 H33 LIG 1 -10.804 6.705 -2.661 1.00 0.00 LIG
7674ATOM 6975 H34 LIG 1 -9.998 5.938 -1.279 1.00 0.00 LIG
7675ATOM 6976 H35 LIG 1 -8.912 -4.124 -11.246 1.00 0.00 LIG
7676TER
7677REMARK Energy: -62.2381
7678REMARK SimpleFitness: -62.2381
7679REMARK FullFitness: -1964.2971
7680REMARK InterFull: -37.7858
7681REMARK IntraFull: -38.8205
7682REMARK solvFull: -2226.91
7683REMARK surfFull: 339.219
7684REMARK extraFull: 0.0
7685REMARK deltaGcompsolvpol: -2226.91
7686REMARK deltaGcompsolvnonpol: 339.219
7687REMARK deltaGprotsolvpol: -2238.93
7688REMARK deltaGprotsolvnonpol: 342.183
7689REMARK deltaGligsolvpol: -5.24154
7690REMARK deltaGligsolvnonpol: 8.28791
7691REMARK deltaGvdw: -37.7858
7692REMARK deltaGelec: 0.0
7693REMARK deltaG: -7.572562
7694REMARK Cluster: 14
7695REMARK ClusterRank: 6
7696ATOM 6921 O LIG 1 -8.678 -4.864 -10.645 1.00 0.00 LIG
7697ATOM 6922 O1 LIG 1 -10.404 -4.033 -9.433 1.00 0.00 LIG
7698ATOM 6923 C LIG 1 -6.576 -0.816 -4.530 1.00 0.00 LIG
7699ATOM 6924 C1 LIG 1 -7.349 -2.078 -4.242 1.00 0.00 LIG
7700ATOM 6925 C2 LIG 1 -7.442 0.242 -5.160 1.00 0.00 LIG
7701ATOM 6926 C3 LIG 1 -6.380 -3.110 -3.697 1.00 0.00 LIG
7702ATOM 6927 C4 LIG 1 -6.560 1.435 -5.475 1.00 0.00 LIG
7703ATOM 6928 C5 LIG 1 -7.068 -4.394 -3.273 1.00 0.00 LIG
7704ATOM 6929 C6 LIG 1 -7.340 2.575 -6.088 1.00 0.00 LIG
7705ATOM 6930 C7 LIG 1 -7.806 -5.091 -4.399 1.00 0.00 LIG
7706ATOM 6931 C8 LIG 1 -8.318 3.129 -5.080 1.00 0.00 LIG
7707ATOM 6932 C9 LIG 1 -6.870 -5.563 -5.493 1.00 0.00 LIG
7708ATOM 6933 C10 LIG 1 -8.783 4.498 -5.513 1.00 0.00 LIG
7709ATOM 6934 C11 LIG 1 -7.663 -6.233 -6.593 1.00 0.00 LIG
7710ATOM 6935 C12 LIG 1 -9.833 5.040 -4.568 1.00 0.00 LIG
7711ATOM 6936 C13 LIG 1 -8.259 -5.192 -7.516 1.00 0.00 LIG
7712ATOM 6937 C14 LIG 1 -9.255 5.338 -3.201 1.00 0.00 LIG
7713ATOM 6938 C15 LIG 1 -9.113 -5.876 -8.562 1.00 0.00 LIG
7714ATOM 6939 C16 LIG 1 -10.371 5.774 -2.292 1.00 0.00 LIG
7715ATOM 6940 C17 LIG 1 -9.538 -4.878 -9.599 1.00 0.00 LIG
7716ATOM 6941 H LIG 1 -5.753 -1.040 -5.199 1.00 0.00 LIG
7717ATOM 6942 H1 LIG 1 -6.129 -0.430 -3.614 1.00 0.00 LIG
7718ATOM 6943 H2 LIG 1 -7.818 -2.430 -5.164 1.00 0.00 LIG
7719ATOM 6944 H3 LIG 1 -8.143 -1.877 -3.518 1.00 0.00 LIG
7720ATOM 6945 H4 LIG 1 -8.241 0.507 -4.464 1.00 0.00 LIG
7721ATOM 6946 H5 LIG 1 -7.904 -0.139 -6.074 1.00 0.00 LIG
7722ATOM 6947 H6 LIG 1 -5.863 -2.692 -2.830 1.00 0.00 LIG
7723ATOM 6948 H7 LIG 1 -5.608 -3.319 -4.440 1.00 0.00 LIG
7724ATOM 6949 H8 LIG 1 -5.764 1.131 -6.158 1.00 0.00 LIG
7725ATOM 6950 H9 LIG 1 -6.071 1.780 -4.560 1.00 0.00 LIG
7726ATOM 6951 H10 LIG 1 -7.777 -4.166 -2.474 1.00 0.00 LIG
7727ATOM 6952 H11 LIG 1 -6.322 -5.076 -2.857 1.00 0.00 LIG
7728ATOM 6953 H12 LIG 1 -7.869 2.241 -6.984 1.00 0.00 LIG
7729ATOM 6954 H13 LIG 1 -6.641 3.362 -6.388 1.00 0.00 LIG
7730ATOM 6955 H14 LIG 1 -8.578 -4.437 -4.809 1.00 0.00 LIG
7731ATOM 6956 H15 LIG 1 -8.325 -5.962 -3.989 1.00 0.00 LIG
7732ATOM 6957 H16 LIG 1 -7.825 3.187 -4.108 1.00 0.00 LIG
7733ATOM 6958 H17 LIG 1 -9.179 2.464 -4.975 1.00 0.00 LIG
7734ATOM 6959 H18 LIG 1 -6.162 -6.273 -5.061 1.00 0.00 LIG
7735ATOM 6960 H19 LIG 1 -6.295 -4.735 -5.914 1.00 0.00 LIG
7736ATOM 6961 H20 LIG 1 -9.197 4.438 -6.523 1.00 0.00 LIG
7737ATOM 6962 H21 LIG 1 -7.927 5.175 -5.544 1.00 0.00 LIG
7738ATOM 6963 H22 LIG 1 -8.451 -6.859 -6.166 1.00 0.00 LIG
7739ATOM 6964 H23 LIG 1 -7.003 -6.883 -7.172 1.00 0.00 LIG
7740ATOM 6965 H24 LIG 1 -10.648 4.319 -4.472 1.00 0.00 LIG
7741ATOM 6966 H25 LIG 1 -10.257 5.958 -4.985 1.00 0.00 LIG
7742ATOM 6967 H26 LIG 1 -7.452 -4.622 -7.987 1.00 0.00 LIG
7743ATOM 6968 H27 LIG 1 -8.867 -4.476 -6.956 1.00 0.00 LIG
7744ATOM 6969 H28 LIG 1 -8.499 6.125 -3.275 1.00 0.00 LIG
7745ATOM 6970 H29 LIG 1 -8.778 4.457 -2.769 1.00 0.00 LIG
7746ATOM 6971 H30 LIG 1 -10.011 -6.307 -8.112 1.00 0.00 LIG
7747ATOM 6972 H31 LIG 1 -8.568 -6.697 -9.036 1.00 0.00 LIG
7748ATOM 6973 H32 LIG 1 -11.158 5.015 -2.255 1.00 0.00 LIG
7749ATOM 6974 H33 LIG 1 -10.804 6.705 -2.661 1.00 0.00 LIG
7750ATOM 6975 H34 LIG 1 -9.998 5.938 -1.279 1.00 0.00 LIG
7751ATOM 6976 H35 LIG 1 -8.912 -4.124 -11.246 1.00 0.00 LIG
7752TER
7753REMARK Energy: -62.2381
7754REMARK SimpleFitness: -62.2381
7755REMARK FullFitness: -1964.2971
7756REMARK InterFull: -37.7858
7757REMARK IntraFull: -38.8205
7758REMARK solvFull: -2226.91
7759REMARK surfFull: 339.219
7760REMARK extraFull: 0.0
7761REMARK deltaGcompsolvpol: -2226.91
7762REMARK deltaGcompsolvnonpol: 339.219
7763REMARK deltaGprotsolvpol: -2238.93
7764REMARK deltaGprotsolvnonpol: 342.183
7765REMARK deltaGligsolvpol: -5.24154
7766REMARK deltaGligsolvnonpol: 8.28791
7767REMARK deltaGvdw: -37.7858
7768REMARK deltaGelec: 0.0
7769REMARK deltaG: -7.572562
7770REMARK Cluster: 14
7771REMARK ClusterRank: 7
7772ATOM 6921 O LIG 1 -8.678 -4.864 -10.645 1.00 0.00 LIG
7773ATOM 6922 O1 LIG 1 -10.404 -4.033 -9.433 1.00 0.00 LIG
7774ATOM 6923 C LIG 1 -6.576 -0.816 -4.530 1.00 0.00 LIG
7775ATOM 6924 C1 LIG 1 -7.349 -2.078 -4.242 1.00 0.00 LIG
7776ATOM 6925 C2 LIG 1 -7.442 0.242 -5.160 1.00 0.00 LIG
7777ATOM 6926 C3 LIG 1 -6.380 -3.110 -3.697 1.00 0.00 LIG
7778ATOM 6927 C4 LIG 1 -6.560 1.435 -5.475 1.00 0.00 LIG
7779ATOM 6928 C5 LIG 1 -7.068 -4.394 -3.273 1.00 0.00 LIG
7780ATOM 6929 C6 LIG 1 -7.340 2.575 -6.088 1.00 0.00 LIG
7781ATOM 6930 C7 LIG 1 -7.806 -5.091 -4.399 1.00 0.00 LIG
7782ATOM 6931 C8 LIG 1 -8.318 3.129 -5.080 1.00 0.00 LIG
7783ATOM 6932 C9 LIG 1 -6.870 -5.563 -5.493 1.00 0.00 LIG
7784ATOM 6933 C10 LIG 1 -8.783 4.498 -5.513 1.00 0.00 LIG
7785ATOM 6934 C11 LIG 1 -7.663 -6.233 -6.593 1.00 0.00 LIG
7786ATOM 6935 C12 LIG 1 -9.833 5.040 -4.568 1.00 0.00 LIG
7787ATOM 6936 C13 LIG 1 -8.259 -5.192 -7.516 1.00 0.00 LIG
7788ATOM 6937 C14 LIG 1 -9.255 5.338 -3.201 1.00 0.00 LIG
7789ATOM 6938 C15 LIG 1 -9.113 -5.876 -8.562 1.00 0.00 LIG
7790ATOM 6939 C16 LIG 1 -10.371 5.774 -2.292 1.00 0.00 LIG
7791ATOM 6940 C17 LIG 1 -9.538 -4.878 -9.599 1.00 0.00 LIG
7792ATOM 6941 H LIG 1 -5.753 -1.040 -5.199 1.00 0.00 LIG
7793ATOM 6942 H1 LIG 1 -6.129 -0.430 -3.614 1.00 0.00 LIG
7794ATOM 6943 H2 LIG 1 -7.818 -2.430 -5.164 1.00 0.00 LIG
7795ATOM 6944 H3 LIG 1 -8.143 -1.877 -3.518 1.00 0.00 LIG
7796ATOM 6945 H4 LIG 1 -8.241 0.507 -4.464 1.00 0.00 LIG
7797ATOM 6946 H5 LIG 1 -7.904 -0.139 -6.074 1.00 0.00 LIG
7798ATOM 6947 H6 LIG 1 -5.863 -2.692 -2.830 1.00 0.00 LIG
7799ATOM 6948 H7 LIG 1 -5.608 -3.319 -4.440 1.00 0.00 LIG
7800ATOM 6949 H8 LIG 1 -5.764 1.131 -6.158 1.00 0.00 LIG
7801ATOM 6950 H9 LIG 1 -6.071 1.780 -4.560 1.00 0.00 LIG
7802ATOM 6951 H10 LIG 1 -7.777 -4.166 -2.474 1.00 0.00 LIG
7803ATOM 6952 H11 LIG 1 -6.322 -5.076 -2.857 1.00 0.00 LIG
7804ATOM 6953 H12 LIG 1 -7.869 2.241 -6.984 1.00 0.00 LIG
7805ATOM 6954 H13 LIG 1 -6.641 3.362 -6.388 1.00 0.00 LIG
7806ATOM 6955 H14 LIG 1 -8.578 -4.437 -4.809 1.00 0.00 LIG
7807ATOM 6956 H15 LIG 1 -8.325 -5.962 -3.989 1.00 0.00 LIG
7808ATOM 6957 H16 LIG 1 -7.825 3.187 -4.108 1.00 0.00 LIG
7809ATOM 6958 H17 LIG 1 -9.179 2.464 -4.975 1.00 0.00 LIG
7810ATOM 6959 H18 LIG 1 -6.162 -6.273 -5.061 1.00 0.00 LIG
7811ATOM 6960 H19 LIG 1 -6.295 -4.735 -5.914 1.00 0.00 LIG
7812ATOM 6961 H20 LIG 1 -9.197 4.438 -6.523 1.00 0.00 LIG
7813ATOM 6962 H21 LIG 1 -7.927 5.175 -5.544 1.00 0.00 LIG
7814ATOM 6963 H22 LIG 1 -8.451 -6.859 -6.166 1.00 0.00 LIG
7815ATOM 6964 H23 LIG 1 -7.003 -6.883 -7.172 1.00 0.00 LIG
7816ATOM 6965 H24 LIG 1 -10.648 4.319 -4.472 1.00 0.00 LIG
7817ATOM 6966 H25 LIG 1 -10.257 5.958 -4.985 1.00 0.00 LIG
7818ATOM 6967 H26 LIG 1 -7.452 -4.622 -7.987 1.00 0.00 LIG
7819ATOM 6968 H27 LIG 1 -8.867 -4.476 -6.956 1.00 0.00 LIG
7820ATOM 6969 H28 LIG 1 -8.499 6.125 -3.275 1.00 0.00 LIG
7821ATOM 6970 H29 LIG 1 -8.778 4.457 -2.769 1.00 0.00 LIG
7822ATOM 6971 H30 LIG 1 -10.011 -6.307 -8.112 1.00 0.00 LIG
7823ATOM 6972 H31 LIG 1 -8.568 -6.697 -9.036 1.00 0.00 LIG
7824ATOM 6973 H32 LIG 1 -11.158 5.015 -2.255 1.00 0.00 LIG
7825ATOM 6974 H33 LIG 1 -10.804 6.705 -2.661 1.00 0.00 LIG
7826ATOM 6975 H34 LIG 1 -9.998 5.938 -1.279 1.00 0.00 LIG
7827ATOM 6976 H35 LIG 1 -8.912 -4.124 -11.246 1.00 0.00 LIG
7828TER
7829REMARK Energy: -60.5849
7830REMARK SimpleFitness: -60.5849
7831REMARK FullFitness: -1964.4012
7832REMARK InterFull: -39.4332
7833REMARK IntraFull: -36.2689
7834REMARK solvFull: -2228.36
7835REMARK surfFull: 339.661
7836REMARK extraFull: 0.0
7837REMARK deltaGcompsolvpol: -2228.36
7838REMARK deltaGcompsolvnonpol: 339.661
7839REMARK deltaGprotsolvpol: -2238.93
7840REMARK deltaGprotsolvnonpol: 342.183
7841REMARK deltaGligsolvpol: -5.26569
7842REMARK deltaGligsolvnonpol: 7.68177
7843REMARK deltaGvdw: -39.4332
7844REMARK deltaGelec: 0.0
7845REMARK deltaG: -7.716524
7846REMARK Cluster: 15
7847REMARK ClusterRank: 0
7848ATOM 6921 O LIG 1 -8.409 2.912 -7.800 1.00 0.00 LIG
7849ATOM 6922 O1 LIG 1 -8.884 0.709 -7.614 1.00 0.00 LIG
7850ATOM 6923 C LIG 1 -3.873 -3.825 -2.946 1.00 0.00 LIG
7851ATOM 6924 C1 LIG 1 -3.261 -2.521 -2.486 1.00 0.00 LIG
7852ATOM 6925 C2 LIG 1 -3.233 -5.014 -2.265 1.00 0.00 LIG
7853ATOM 6926 C3 LIG 1 -3.852 -1.397 -3.312 1.00 0.00 LIG
7854ATOM 6927 C4 LIG 1 -3.697 -6.260 -2.991 1.00 0.00 LIG
7855ATOM 6928 C5 LIG 1 -2.937 -0.193 -3.382 1.00 0.00 LIG
7856ATOM 6929 C6 LIG 1 -3.215 -7.543 -2.347 1.00 0.00 LIG
7857ATOM 6930 C7 LIG 1 -3.663 1.127 -3.583 1.00 0.00 LIG
7858ATOM 6931 C8 LIG 1 -1.706 -7.681 -2.388 1.00 0.00 LIG
7859ATOM 6932 C9 LIG 1 -4.654 1.119 -4.735 1.00 0.00 LIG
7860ATOM 6933 C10 LIG 1 -1.359 -9.147 -2.279 1.00 0.00 LIG
7861ATOM 6934 C11 LIG 1 -5.263 2.492 -4.958 1.00 0.00 LIG
7862ATOM 6935 C12 LIG 1 0.121 -9.368 -2.061 1.00 0.00 LIG
7863ATOM 6936 C13 LIG 1 -6.136 2.526 -6.197 1.00 0.00 LIG
7864ATOM 6937 C14 LIG 1 0.427 -10.835 -2.293 1.00 0.00 LIG
7865ATOM 6938 C15 LIG 1 -7.424 1.739 -5.995 1.00 0.00 LIG
7866ATOM 6939 C16 LIG 1 1.896 -11.124 -2.103 1.00 0.00 LIG
7867ATOM 6940 C17 LIG 1 -8.247 1.685 -7.252 1.00 0.00 LIG
7868ATOM 6941 H LIG 1 -3.739 -3.920 -4.027 1.00 0.00 LIG
7869ATOM 6942 H1 LIG 1 -4.950 -3.820 -2.754 1.00 0.00 LIG
7870ATOM 6943 H2 LIG 1 -2.181 -2.551 -2.608 1.00 0.00 LIG
7871ATOM 6944 H3 LIG 1 -3.442 -2.364 -1.422 1.00 0.00 LIG
7872ATOM 6945 H4 LIG 1 -3.526 -5.049 -1.213 1.00 0.00 LIG
7873ATOM 6946 H5 LIG 1 -2.145 -4.926 -2.309 1.00 0.00 LIG
7874ATOM 6947 H6 LIG 1 -4.828 -1.123 -2.933 1.00 0.00 LIG
7875ATOM 6948 H7 LIG 1 -4.027 -1.765 -4.316 1.00 0.00 LIG
7876ATOM 6949 H8 LIG 1 -3.352 -6.224 -4.028 1.00 0.00 LIG
7877ATOM 6950 H9 LIG 1 -4.790 -6.270 -3.018 1.00 0.00 LIG
7878ATOM 6951 H10 LIG 1 -2.267 -0.345 -4.227 1.00 0.00 LIG
7879ATOM 6952 H11 LIG 1 -2.328 -0.131 -2.476 1.00 0.00 LIG
7880ATOM 6953 H12 LIG 1 -3.666 -8.385 -2.880 1.00 0.00 LIG
7881ATOM 6954 H13 LIG 1 -3.560 -7.596 -1.311 1.00 0.00 LIG
7882ATOM 6955 H14 LIG 1 -2.930 1.920 -3.737 1.00 0.00 LIG
7883ATOM 6956 H15 LIG 1 -4.173 1.379 -2.664 1.00 0.00 LIG
7884ATOM 6957 H16 LIG 1 -1.252 -7.121 -1.567 1.00 0.00 LIG
7885ATOM 6958 H17 LIG 1 -1.309 -7.283 -3.326 1.00 0.00 LIG
7886ATOM 6959 H18 LIG 1 -5.442 0.385 -4.554 1.00 0.00 LIG
7887ATOM 6960 H19 LIG 1 -4.132 0.834 -5.646 1.00 0.00 LIG
7888ATOM 6961 H20 LIG 1 -1.677 -9.654 -3.195 1.00 0.00 LIG
7889ATOM 6962 H21 LIG 1 -1.918 -9.598 -1.457 1.00 0.00 LIG
7890ATOM 6963 H22 LIG 1 -4.461 3.227 -5.062 1.00 0.00 LIG
7891ATOM 6964 H23 LIG 1 -5.861 2.790 -4.101 1.00 0.00 LIG
7892ATOM 6965 H24 LIG 1 0.400 -9.074 -1.045 1.00 0.00 LIG
7893ATOM 6966 H25 LIG 1 0.699 -8.749 -2.752 1.00 0.00 LIG
7894ATOM 6967 H26 LIG 1 -5.582 2.134 -7.055 1.00 0.00 LIG
7895ATOM 6968 H27 LIG 1 -6.373 3.570 -6.425 1.00 0.00 LIG
7896ATOM 6969 H28 LIG 1 0.133 -11.109 -3.310 1.00 0.00 LIG
7897ATOM 6970 H29 LIG 1 -0.158 -11.455 -1.612 1.00 0.00 LIG
7898ATOM 6971 H30 LIG 1 -8.028 2.176 -5.194 1.00 0.00 LIG
7899ATOM 6972 H31 LIG 1 -7.198 0.705 -5.726 1.00 0.00 LIG
7900ATOM 6973 H32 LIG 1 2.175 -11.002 -1.057 1.00 0.00 LIG
7901ATOM 6974 H33 LIG 1 2.506 -10.449 -2.707 1.00 0.00 LIG
7902ATOM 6975 H34 LIG 1 2.119 -12.153 -2.396 1.00 0.00 LIG
7903ATOM 6976 H35 LIG 1 -9.055 2.860 -8.535 1.00 0.00 LIG
7904TER
7905REMARK Energy: -60.5852
7906REMARK SimpleFitness: -60.5852
7907REMARK FullFitness: -1964.399
7908REMARK InterFull: -39.4342
7909REMARK IntraFull: -36.2649
7910REMARK solvFull: -2228.36
7911REMARK surfFull: 339.66
7912REMARK extraFull: 0.0
7913REMARK deltaGcompsolvpol: -2228.36
7914REMARK deltaGcompsolvnonpol: 339.66
7915REMARK deltaGprotsolvpol: -2238.93
7916REMARK deltaGprotsolvnonpol: 342.183
7917REMARK deltaGligsolvpol: -5.26538
7918REMARK deltaGligsolvnonpol: 7.68148
7919REMARK deltaGvdw: -39.4342
7920REMARK deltaGelec: 0.0
7921REMARK deltaG: -7.716706
7922REMARK Cluster: 15
7923REMARK ClusterRank: 1
7924ATOM 6921 O LIG 1 -8.403 2.910 -7.809 1.00 0.00 LIG
7925ATOM 6922 O1 LIG 1 -8.885 0.709 -7.615 1.00 0.00 LIG
7926ATOM 6923 C LIG 1 -3.874 -3.824 -2.944 1.00 0.00 LIG
7927ATOM 6924 C1 LIG 1 -3.260 -2.520 -2.486 1.00 0.00 LIG
7928ATOM 6925 C2 LIG 1 -3.233 -5.014 -2.265 1.00 0.00 LIG
7929ATOM 6926 C3 LIG 1 -3.852 -1.397 -3.312 1.00 0.00 LIG
7930ATOM 6927 C4 LIG 1 -3.701 -6.260 -2.987 1.00 0.00 LIG
7931ATOM 6928 C5 LIG 1 -2.938 -0.193 -3.383 1.00 0.00 LIG
7932ATOM 6929 C6 LIG 1 -3.218 -7.543 -2.344 1.00 0.00 LIG
7933ATOM 6930 C7 LIG 1 -3.664 1.127 -3.584 1.00 0.00 LIG
7934ATOM 6931 C8 LIG 1 -1.709 -7.681 -2.388 1.00 0.00 LIG
7935ATOM 6932 C9 LIG 1 -4.656 1.119 -4.735 1.00 0.00 LIG
7936ATOM 6933 C10 LIG 1 -1.362 -9.147 -2.280 1.00 0.00 LIG
7937ATOM 6934 C11 LIG 1 -5.264 2.493 -4.958 1.00 0.00 LIG
7938ATOM 6935 C12 LIG 1 0.118 -9.367 -2.061 1.00 0.00 LIG
7939ATOM 6936 C13 LIG 1 -6.136 2.527 -6.198 1.00 0.00 LIG
7940ATOM 6937 C14 LIG 1 0.425 -10.834 -2.294 1.00 0.00 LIG
7941ATOM 6938 C15 LIG 1 -7.426 1.743 -5.996 1.00 0.00 LIG
7942ATOM 6939 C16 LIG 1 1.894 -11.124 -2.104 1.00 0.00 LIG
7943ATOM 6940 C17 LIG 1 -8.246 1.685 -7.255 1.00 0.00 LIG
7944ATOM 6941 H LIG 1 -3.742 -3.920 -4.026 1.00 0.00 LIG
7945ATOM 6942 H1 LIG 1 -4.950 -3.820 -2.751 1.00 0.00 LIG
7946ATOM 6943 H2 LIG 1 -2.181 -2.551 -2.608 1.00 0.00 LIG
7947ATOM 6944 H3 LIG 1 -3.441 -2.363 -1.422 1.00 0.00 LIG
7948ATOM 6945 H4 LIG 1 -3.522 -5.048 -1.211 1.00 0.00 LIG
7949ATOM 6946 H5 LIG 1 -2.145 -4.927 -2.313 1.00 0.00 LIG
7950ATOM 6947 H6 LIG 1 -4.829 -1.123 -2.933 1.00 0.00 LIG
7951ATOM 6948 H7 LIG 1 -4.027 -1.766 -4.316 1.00 0.00 LIG
7952ATOM 6949 H8 LIG 1 -3.360 -6.226 -4.026 1.00 0.00 LIG
7953ATOM 6950 H9 LIG 1 -4.794 -6.269 -3.010 1.00 0.00 LIG
7954ATOM 6951 H10 LIG 1 -2.268 -0.344 -4.228 1.00 0.00 LIG
7955ATOM 6952 H11 LIG 1 -2.328 -0.130 -2.477 1.00 0.00 LIG
7956ATOM 6953 H12 LIG 1 -3.670 -8.385 -2.876 1.00 0.00 LIG
7957ATOM 6954 H13 LIG 1 -3.562 -7.597 -1.308 1.00 0.00 LIG
7958ATOM 6955 H14 LIG 1 -2.931 1.921 -3.739 1.00 0.00 LIG
7959ATOM 6956 H15 LIG 1 -4.173 1.380 -2.664 1.00 0.00 LIG
7960ATOM 6957 H16 LIG 1 -1.255 -7.121 -1.566 1.00 0.00 LIG
7961ATOM 6958 H17 LIG 1 -1.314 -7.282 -3.326 1.00 0.00 LIG
7962ATOM 6959 H18 LIG 1 -5.445 0.386 -4.553 1.00 0.00 LIG
7963ATOM 6960 H19 LIG 1 -4.136 0.833 -5.646 1.00 0.00 LIG
7964ATOM 6961 H20 LIG 1 -1.679 -9.653 -3.196 1.00 0.00 LIG
7965ATOM 6962 H21 LIG 1 -1.921 -9.599 -1.458 1.00 0.00 LIG
7966ATOM 6963 H22 LIG 1 -4.462 3.227 -5.061 1.00 0.00 LIG
7967ATOM 6964 H23 LIG 1 -5.862 2.792 -4.101 1.00 0.00 LIG
7968ATOM 6965 H24 LIG 1 0.397 -9.074 -1.046 1.00 0.00 LIG
7969ATOM 6966 H25 LIG 1 0.697 -8.749 -2.752 1.00 0.00 LIG
7970ATOM 6967 H26 LIG 1 -5.582 2.134 -7.055 1.00 0.00 LIG
7971ATOM 6968 H27 LIG 1 -6.372 3.571 -6.426 1.00 0.00 LIG
7972ATOM 6969 H28 LIG 1 0.131 -11.109 -3.310 1.00 0.00 LIG
7973ATOM 6970 H29 LIG 1 -0.160 -11.456 -1.612 1.00 0.00 LIG
7974ATOM 6971 H30 LIG 1 -8.031 2.183 -5.199 1.00 0.00 LIG
7975ATOM 6972 H31 LIG 1 -7.202 0.709 -5.724 1.00 0.00 LIG
7976ATOM 6973 H32 LIG 1 2.173 -11.002 -1.058 1.00 0.00 LIG
7977ATOM 6974 H33 LIG 1 2.504 -10.448 -2.708 1.00 0.00 LIG
7978ATOM 6975 H34 LIG 1 2.118 -12.153 -2.397 1.00 0.00 LIG
7979ATOM 6976 H35 LIG 1 -9.047 2.857 -8.546 1.00 0.00 LIG
7980TER
7981REMARK Energy: -60.4593
7982REMARK SimpleFitness: -60.4593
7983REMARK FullFitness: -1963.2146
7984REMARK InterFull: -35.8884
7985REMARK IntraFull: -39.6192
7986REMARK solvFull: -2227.11
7987REMARK surfFull: 339.403
7988REMARK extraFull: 0.0
7989REMARK deltaGcompsolvpol: -2227.11
7990REMARK deltaGcompsolvnonpol: 339.403
7991REMARK deltaGprotsolvpol: -2238.93
7992REMARK deltaGprotsolvnonpol: 342.183
7993REMARK deltaGligsolvpol: -5.19578
7994REMARK deltaGligsolvnonpol: 7.47838
7995REMARK deltaGvdw: -35.8884
7996REMARK deltaGelec: 0.0
7997REMARK deltaG: -7.314131
7998REMARK Cluster: 15
7999REMARK ClusterRank: 2
8000ATOM 6921 O LIG 1 -10.928 2.198 -7.553 1.00 0.00 LIG
8001ATOM 6922 O1 LIG 1 -9.049 0.944 -7.722 1.00 0.00 LIG
8002ATOM 6923 C LIG 1 -3.935 -3.513 -2.743 1.00 0.00 LIG
8003ATOM 6924 C1 LIG 1 -4.984 -2.691 -3.456 1.00 0.00 LIG
8004ATOM 6925 C2 LIG 1 -4.125 -4.997 -2.975 1.00 0.00 LIG
8005ATOM 6926 C3 LIG 1 -4.461 -1.274 -3.601 1.00 0.00 LIG
8006ATOM 6927 C4 LIG 1 -2.973 -5.704 -2.300 1.00 0.00 LIG
8007ATOM 6928 C5 LIG 1 -5.471 -0.362 -4.283 1.00 0.00 LIG
8008ATOM 6929 C6 LIG 1 -2.888 -7.172 -2.659 1.00 0.00 LIG
8009ATOM 6930 C7 LIG 1 -4.811 0.985 -4.522 1.00 0.00 LIG
8010ATOM 6931 C8 LIG 1 -1.497 -7.649 -2.298 1.00 0.00 LIG
8011ATOM 6932 C9 LIG 1 -5.509 1.851 -5.556 1.00 0.00 LIG
8012ATOM 6933 C10 LIG 1 -1.337 -9.138 -2.450 1.00 0.00 LIG
8013ATOM 6934 C11 LIG 1 -7.009 1.971 -5.414 1.00 0.00 LIG
8014ATOM 6935 C12 LIG 1 0.081 -9.515 -2.067 1.00 0.00 LIG
8015ATOM 6936 C13 LIG 1 -7.492 2.941 -6.474 1.00 0.00 LIG
8016ATOM 6937 C14 LIG 1 0.334 -10.981 -2.344 1.00 0.00 LIG
8017ATOM 6938 C15 LIG 1 -9.007 3.041 -6.486 1.00 0.00 LIG
8018ATOM 6939 C16 LIG 1 1.774 -11.326 -2.051 1.00 0.00 LIG
8019ATOM 6940 C17 LIG 1 -9.620 1.946 -7.317 1.00 0.00 LIG
8020ATOM 6941 H LIG 1 -3.955 -3.295 -1.672 1.00 0.00 LIG
8021ATOM 6942 H1 LIG 1 -2.945 -3.224 -3.104 1.00 0.00 LIG
8022ATOM 6943 H2 LIG 1 -5.921 -2.707 -2.895 1.00 0.00 LIG
8023ATOM 6944 H3 LIG 1 -5.187 -3.120 -4.439 1.00 0.00 LIG
8024ATOM 6945 H4 LIG 1 -4.117 -5.209 -4.048 1.00 0.00 LIG
8025ATOM 6946 H5 LIG 1 -5.081 -5.336 -2.569 1.00 0.00 LIG
8026ATOM 6947 H6 LIG 1 -3.533 -1.295 -4.176 1.00 0.00 LIG
8027ATOM 6948 H7 LIG 1 -4.188 -0.867 -2.626 1.00 0.00 LIG
8028ATOM 6949 H8 LIG 1 -3.067 -5.592 -1.218 1.00 0.00 LIG
8029ATOM 6950 H9 LIG 1 -2.042 -5.210 -2.582 1.00 0.00 LIG
8030ATOM 6951 H10 LIG 1 -6.369 -0.256 -3.672 1.00 0.00 LIG
8031ATOM 6952 H11 LIG 1 -5.795 -0.797 -5.229 1.00 0.00 LIG
8032ATOM 6953 H12 LIG 1 -3.060 -7.315 -3.729 1.00 0.00 LIG
8033ATOM 6954 H13 LIG 1 -3.648 -7.740 -2.115 1.00 0.00 LIG
8034ATOM 6955 H14 LIG 1 -3.785 0.823 -4.863 1.00 0.00 LIG
8035ATOM 6956 H15 LIG 1 -4.723 1.527 -3.582 1.00 0.00 LIG
8036ATOM 6957 H16 LIG 1 -1.259 -7.365 -1.271 1.00 0.00 LIG
8037ATOM 6958 H17 LIG 1 -0.772 -7.152 -2.946 1.00 0.00 LIG
8038ATOM 6959 H18 LIG 1 -5.291 1.451 -6.547 1.00 0.00 LIG
8039ATOM 6960 H19 LIG 1 -5.067 2.850 -5.526 1.00 0.00 LIG
8040ATOM 6961 H20 LIG 1 -1.545 -9.435 -3.482 1.00 0.00 LIG
8041ATOM 6962 H21 LIG 1 -2.050 -9.650 -1.801 1.00 0.00 LIG
8042ATOM 6963 H22 LIG 1 -7.271 2.352 -4.426 1.00 0.00 LIG
8043ATOM 6964 H23 LIG 1 -7.492 0.999 -5.544 1.00 0.00 LIG
8044ATOM 6965 H24 LIG 1 0.252 -9.298 -1.009 1.00 0.00 LIG
8045ATOM 6966 H25 LIG 1 0.788 -8.907 -2.636 1.00 0.00 LIG
8046ATOM 6967 H26 LIG 1 -7.105 2.645 -7.455 1.00 0.00 LIG
8047ATOM 6968 H27 LIG 1 -7.074 3.926 -6.250 1.00 0.00 LIG
8048ATOM 6969 H28 LIG 1 0.106 -11.206 -3.389 1.00 0.00 LIG
8049ATOM 6970 H29 LIG 1 -0.317 -11.600 -1.724 1.00 0.00 LIG
8050ATOM 6971 H30 LIG 1 -9.285 3.999 -6.936 1.00 0.00 LIG
8051ATOM 6972 H31 LIG 1 -9.406 2.988 -5.469 1.00 0.00 LIG
8052ATOM 6973 H32 LIG 1 1.990 -11.184 -0.990 1.00 0.00 LIG
8053ATOM 6974 H33 LIG 1 2.448 -10.689 -2.630 1.00 0.00 LIG
8054ATOM 6975 H34 LIG 1 1.975 -12.370 -2.306 1.00 0.00 LIG
8055ATOM 6976 H35 LIG 1 -11.320 1.464 -8.068 1.00 0.00 LIG
8056TER
8057REMARK Energy: -60.4585
8058REMARK SimpleFitness: -60.4585
8059REMARK FullFitness: -1963.2068
8060REMARK InterFull: -35.9074
8061REMARK IntraFull: -39.6023
8062REMARK solvFull: -2227.1
8063REMARK surfFull: 339.403
8064REMARK extraFull: 0.0
8065REMARK deltaGcompsolvpol: -2227.1
8066REMARK deltaGcompsolvnonpol: 339.403
8067REMARK deltaGprotsolvpol: -2238.93
8068REMARK deltaGprotsolvnonpol: 342.183
8069REMARK deltaGligsolvpol: -5.1952
8070REMARK deltaGligsolvnonpol: 7.47844
8071REMARK deltaGvdw: -35.9074
8072REMARK deltaGelec: 0.0
8073REMARK deltaG: -7.3153563
8074REMARK Cluster: 15
8075REMARK ClusterRank: 3
8076ATOM 6921 O LIG 1 -10.922 2.191 -7.555 1.00 0.00 LIG
8077ATOM 6922 O1 LIG 1 -9.045 0.934 -7.720 1.00 0.00 LIG
8078ATOM 6923 C LIG 1 -3.935 -3.520 -2.741 1.00 0.00 LIG
8079ATOM 6924 C1 LIG 1 -4.983 -2.698 -3.455 1.00 0.00 LIG
8080ATOM 6925 C2 LIG 1 -4.121 -5.003 -2.978 1.00 0.00 LIG
8081ATOM 6926 C3 LIG 1 -4.460 -1.280 -3.599 1.00 0.00 LIG
8082ATOM 6927 C4 LIG 1 -2.972 -5.710 -2.299 1.00 0.00 LIG
8083ATOM 6928 C5 LIG 1 -5.469 -0.368 -4.279 1.00 0.00 LIG
8084ATOM 6929 C6 LIG 1 -2.883 -7.177 -2.662 1.00 0.00 LIG
8085ATOM 6930 C7 LIG 1 -4.808 0.979 -4.518 1.00 0.00 LIG
8086ATOM 6931 C8 LIG 1 -1.492 -7.653 -2.298 1.00 0.00 LIG
8087ATOM 6932 C9 LIG 1 -5.504 1.844 -5.553 1.00 0.00 LIG
8088ATOM 6933 C10 LIG 1 -1.332 -9.143 -2.451 1.00 0.00 LIG
8089ATOM 6934 C11 LIG 1 -7.005 1.965 -5.414 1.00 0.00 LIG
8090ATOM 6935 C12 LIG 1 0.085 -9.520 -2.067 1.00 0.00 LIG
8091ATOM 6936 C13 LIG 1 -7.486 2.932 -6.478 1.00 0.00 LIG
8092ATOM 6937 C14 LIG 1 0.338 -10.987 -2.343 1.00 0.00 LIG
8093ATOM 6938 C15 LIG 1 -9.000 3.035 -6.490 1.00 0.00 LIG
8094ATOM 6939 C16 LIG 1 1.778 -11.333 -2.049 1.00 0.00 LIG
8095ATOM 6940 C17 LIG 1 -9.614 1.938 -7.318 1.00 0.00 LIG
8096ATOM 6941 H LIG 1 -3.959 -3.305 -1.669 1.00 0.00 LIG
8097ATOM 6942 H1 LIG 1 -2.944 -3.229 -3.098 1.00 0.00 LIG
8098ATOM 6943 H2 LIG 1 -5.921 -2.713 -2.894 1.00 0.00 LIG
8099ATOM 6944 H3 LIG 1 -5.185 -3.126 -4.438 1.00 0.00 LIG
8100ATOM 6945 H4 LIG 1 -4.110 -5.213 -4.051 1.00 0.00 LIG
8101ATOM 6946 H5 LIG 1 -5.078 -5.345 -2.575 1.00 0.00 LIG
8102ATOM 6947 H6 LIG 1 -3.531 -1.302 -4.174 1.00 0.00 LIG
8103ATOM 6948 H7 LIG 1 -4.185 -0.875 -2.623 1.00 0.00 LIG
8104ATOM 6949 H8 LIG 1 -3.070 -5.601 -1.218 1.00 0.00 LIG
8105ATOM 6950 H9 LIG 1 -2.040 -5.214 -2.577 1.00 0.00 LIG
8106ATOM 6951 H10 LIG 1 -6.367 -0.262 -3.669 1.00 0.00 LIG
8107ATOM 6952 H11 LIG 1 -5.793 -0.801 -5.226 1.00 0.00 LIG
8108ATOM 6953 H12 LIG 1 -3.051 -7.318 -3.733 1.00 0.00 LIG
8109ATOM 6954 H13 LIG 1 -3.644 -7.748 -2.122 1.00 0.00 LIG
8110ATOM 6955 H14 LIG 1 -3.782 0.817 -4.857 1.00 0.00 LIG
8111ATOM 6956 H15 LIG 1 -4.722 1.522 -3.577 1.00 0.00 LIG
8112ATOM 6957 H16 LIG 1 -1.257 -7.370 -1.270 1.00 0.00 LIG
8113ATOM 6958 H17 LIG 1 -0.766 -7.156 -2.944 1.00 0.00 LIG
8114ATOM 6959 H18 LIG 1 -5.284 1.445 -6.543 1.00 0.00 LIG
8115ATOM 6960 H19 LIG 1 -5.062 2.844 -5.523 1.00 0.00 LIG
8116ATOM 6961 H20 LIG 1 -1.539 -9.439 -3.482 1.00 0.00 LIG
8117ATOM 6962 H21 LIG 1 -2.046 -9.654 -1.802 1.00 0.00 LIG
8118ATOM 6963 H22 LIG 1 -7.268 2.349 -4.427 1.00 0.00 LIG
8119ATOM 6964 H23 LIG 1 -7.487 0.993 -5.542 1.00 0.00 LIG
8120ATOM 6965 H24 LIG 1 0.257 -9.303 -1.009 1.00 0.00 LIG
8121ATOM 6966 H25 LIG 1 0.794 -8.912 -2.636 1.00 0.00 LIG
8122ATOM 6967 H26 LIG 1 -7.099 2.633 -7.457 1.00 0.00 LIG
8123ATOM 6968 H27 LIG 1 -7.066 3.917 -6.257 1.00 0.00 LIG
8124ATOM 6969 H28 LIG 1 0.111 -11.212 -3.388 1.00 0.00 LIG
8125ATOM 6970 H29 LIG 1 -0.315 -11.604 -1.723 1.00 0.00 LIG
8126ATOM 6971 H30 LIG 1 -9.277 3.992 -6.944 1.00 0.00 LIG
8127ATOM 6972 H31 LIG 1 -9.400 2.986 -5.473 1.00 0.00 LIG
8128ATOM 6973 H32 LIG 1 1.993 -11.189 -0.988 1.00 0.00 LIG
8129ATOM 6974 H33 LIG 1 2.453 -10.698 -2.628 1.00 0.00 LIG
8130ATOM 6975 H34 LIG 1 1.977 -12.377 -2.301 1.00 0.00 LIG
8131ATOM 6976 H35 LIG 1 -11.315 1.455 -8.068 1.00 0.00 LIG
8132TER
8133REMARK Energy: -60.4575
8134REMARK SimpleFitness: -60.4575
8135REMARK FullFitness: -1963.1985
8136REMARK InterFull: -35.9172
8137REMARK IntraFull: -39.5842
8138REMARK solvFull: -2227.1
8139REMARK surfFull: 339.403
8140REMARK extraFull: 0.0
8141REMARK deltaGcompsolvpol: -2227.1
8142REMARK deltaGcompsolvnonpol: 339.403
8143REMARK deltaGprotsolvpol: -2238.93
8144REMARK deltaGprotsolvnonpol: 342.183
8145REMARK deltaGligsolvpol: -5.19558
8146REMARK deltaGligsolvnonpol: 7.47888
8147REMARK deltaGvdw: -35.9172
8148REMARK deltaGelec: 0.0
8149REMARK deltaG: -7.316302
8150REMARK Cluster: 15
8151REMARK ClusterRank: 4
8152ATOM 6921 O LIG 1 -10.919 2.179 -7.558 1.00 0.00 LIG
8153ATOM 6922 O1 LIG 1 -9.039 0.926 -7.723 1.00 0.00 LIG
8154ATOM 6923 C LIG 1 -3.933 -3.523 -2.741 1.00 0.00 LIG
8155ATOM 6924 C1 LIG 1 -4.981 -2.700 -3.455 1.00 0.00 LIG
8156ATOM 6925 C2 LIG 1 -4.119 -5.005 -2.981 1.00 0.00 LIG
8157ATOM 6926 C3 LIG 1 -4.458 -1.282 -3.598 1.00 0.00 LIG
8158ATOM 6927 C4 LIG 1 -2.971 -5.713 -2.300 1.00 0.00 LIG
8159ATOM 6928 C5 LIG 1 -5.467 -0.369 -4.278 1.00 0.00 LIG
8160ATOM 6929 C6 LIG 1 -2.882 -7.180 -2.663 1.00 0.00 LIG
8161ATOM 6930 C7 LIG 1 -4.806 0.978 -4.517 1.00 0.00 LIG
8162ATOM 6931 C8 LIG 1 -1.491 -7.655 -2.299 1.00 0.00 LIG
8163ATOM 6932 C9 LIG 1 -5.503 1.843 -5.552 1.00 0.00 LIG
8164ATOM 6933 C10 LIG 1 -1.331 -9.145 -2.449 1.00 0.00 LIG
8165ATOM 6934 C11 LIG 1 -7.004 1.961 -5.415 1.00 0.00 LIG
8166ATOM 6935 C12 LIG 1 0.087 -9.522 -2.066 1.00 0.00 LIG
8167ATOM 6936 C13 LIG 1 -7.485 2.927 -6.479 1.00 0.00 LIG
8168ATOM 6937 C14 LIG 1 0.339 -10.989 -2.341 1.00 0.00 LIG
8169ATOM 6938 C15 LIG 1 -9.000 3.027 -6.494 1.00 0.00 LIG
8170ATOM 6939 C16 LIG 1 1.778 -11.335 -2.046 1.00 0.00 LIG
8171ATOM 6940 C17 LIG 1 -9.611 1.928 -7.321 1.00 0.00 LIG
8172ATOM 6941 H LIG 1 -3.959 -3.309 -1.669 1.00 0.00 LIG
8173ATOM 6942 H1 LIG 1 -2.943 -3.230 -3.096 1.00 0.00 LIG
8174ATOM 6943 H2 LIG 1 -5.919 -2.715 -2.895 1.00 0.00 LIG
8175ATOM 6944 H3 LIG 1 -5.183 -3.127 -4.438 1.00 0.00 LIG
8176ATOM 6945 H4 LIG 1 -4.104 -5.213 -4.054 1.00 0.00 LIG
8177ATOM 6946 H5 LIG 1 -5.077 -5.348 -2.582 1.00 0.00 LIG
8178ATOM 6947 H6 LIG 1 -3.530 -1.303 -4.173 1.00 0.00 LIG
8179ATOM 6948 H7 LIG 1 -4.184 -0.877 -2.622 1.00 0.00 LIG
8180ATOM 6949 H8 LIG 1 -3.071 -5.604 -1.219 1.00 0.00 LIG
8181ATOM 6950 H9 LIG 1 -2.039 -5.217 -2.576 1.00 0.00 LIG
8182ATOM 6951 H10 LIG 1 -6.365 -0.263 -3.667 1.00 0.00 LIG
8183ATOM 6952 H11 LIG 1 -5.792 -0.803 -5.225 1.00 0.00 LIG
8184ATOM 6953 H12 LIG 1 -3.050 -7.321 -3.734 1.00 0.00 LIG
8185ATOM 6954 H13 LIG 1 -3.643 -7.751 -2.124 1.00 0.00 LIG
8186ATOM 6955 H14 LIG 1 -3.780 0.815 -4.856 1.00 0.00 LIG
8187ATOM 6956 H15 LIG 1 -4.720 1.520 -3.576 1.00 0.00 LIG
8188ATOM 6957 H16 LIG 1 -1.256 -7.370 -1.271 1.00 0.00 LIG
8189ATOM 6958 H17 LIG 1 -0.765 -7.158 -2.946 1.00 0.00 LIG
8190ATOM 6959 H18 LIG 1 -5.282 1.444 -6.542 1.00 0.00 LIG
8191ATOM 6960 H19 LIG 1 -5.062 2.843 -5.521 1.00 0.00 LIG
8192ATOM 6961 H20 LIG 1 -1.540 -9.443 -3.480 1.00 0.00 LIG
8193ATOM 6962 H21 LIG 1 -2.044 -9.655 -1.798 1.00 0.00 LIG
8194ATOM 6963 H22 LIG 1 -7.270 2.344 -4.428 1.00 0.00 LIG
8195ATOM 6964 H23 LIG 1 -7.485 0.988 -5.544 1.00 0.00 LIG
8196ATOM 6965 H24 LIG 1 0.259 -9.303 -1.009 1.00 0.00 LIG
8197ATOM 6966 H25 LIG 1 0.795 -8.915 -2.636 1.00 0.00 LIG
8198ATOM 6967 H26 LIG 1 -7.096 2.628 -7.458 1.00 0.00 LIG
8199ATOM 6968 H27 LIG 1 -7.068 3.913 -6.258 1.00 0.00 LIG
8200ATOM 6969 H28 LIG 1 0.112 -11.214 -3.386 1.00 0.00 LIG
8201ATOM 6970 H29 LIG 1 -0.315 -11.605 -1.721 1.00 0.00 LIG
8202ATOM 6971 H30 LIG 1 -9.278 3.983 -6.948 1.00 0.00 LIG
8203ATOM 6972 H31 LIG 1 -9.400 2.979 -5.477 1.00 0.00 LIG
8204ATOM 6973 H32 LIG 1 1.993 -11.191 -0.985 1.00 0.00 LIG
8205ATOM 6974 H33 LIG 1 2.454 -10.701 -2.626 1.00 0.00 LIG
8206ATOM 6975 H34 LIG 1 1.977 -12.380 -2.298 1.00 0.00 LIG
8207ATOM 6976 H35 LIG 1 -11.311 1.442 -8.071 1.00 0.00 LIG
8208TER
8209REMARK Energy: -53.9973
8210REMARK SimpleFitness: -53.9973
8211REMARK FullFitness: -1956.8436
8212REMARK InterFull: -38.3236
8213REMARK IntraFull: -30.42
8214REMARK solvFull: -2227.68
8215REMARK surfFull: 339.58
8216REMARK extraFull: 0.0
8217REMARK deltaGcompsolvpol: -2227.68
8218REMARK deltaGcompsolvnonpol: 339.58
8219REMARK deltaGprotsolvpol: -2238.93
8220REMARK deltaGprotsolvnonpol: 342.183
8221REMARK deltaGligsolvpol: -5.26475
8222REMARK deltaGligsolvnonpol: 7.77751
8223REMARK deltaGvdw: -38.3236
8224REMARK deltaGelec: 0.0
8225REMARK deltaG: -7.586709
8226REMARK Cluster: 15
8227REMARK ClusterRank: 5
8228ATOM 6921 O LIG 1 -8.954 3.223 -5.677 1.00 0.00 LIG
8229ATOM 6922 O1 LIG 1 -8.677 2.225 -7.694 1.00 0.00 LIG
8230ATOM 6923 C LIG 1 -4.540 -4.086 -2.173 1.00 0.00 LIG
8231ATOM 6924 C1 LIG 1 -3.505 -2.984 -2.315 1.00 0.00 LIG
8232ATOM 6925 C2 LIG 1 -4.161 -5.319 -2.969 1.00 0.00 LIG
8233ATOM 6926 C3 LIG 1 -3.965 -1.994 -3.357 1.00 0.00 LIG
8234ATOM 6927 C4 LIG 1 -3.026 -6.029 -2.268 1.00 0.00 LIG
8235ATOM 6928 C5 LIG 1 -2.924 -0.909 -3.551 1.00 0.00 LIG
8236ATOM 6929 C6 LIG 1 -2.684 -7.337 -2.934 1.00 0.00 LIG
8237ATOM 6930 C7 LIG 1 -3.445 0.493 -3.333 1.00 0.00 LIG
8238ATOM 6931 C8 LIG 1 -1.342 -7.779 -2.400 1.00 0.00 LIG
8239ATOM 6932 C9 LIG 1 -4.200 1.099 -4.504 1.00 0.00 LIG
8240ATOM 6933 C10 LIG 1 -1.148 -9.258 -2.567 1.00 0.00 LIG
8241ATOM 6934 C11 LIG 1 -5.604 0.582 -4.740 1.00 0.00 LIG
8242ATOM 6935 C12 LIG 1 0.222 -9.645 -2.059 1.00 0.00 LIG
8243ATOM 6936 C13 LIG 1 -6.378 1.632 -5.504 1.00 0.00 LIG
8244ATOM 6937 C14 LIG 1 0.473 -11.112 -2.323 1.00 0.00 LIG
8245ATOM 6938 C15 LIG 1 -7.802 1.165 -5.711 1.00 0.00 LIG
8246ATOM 6939 C16 LIG 1 1.872 -11.485 -1.904 1.00 0.00 LIG
8247ATOM 6940 C17 LIG 1 -8.574 2.199 -6.478 1.00 0.00 LIG
8248ATOM 6941 H LIG 1 -5.518 -3.720 -2.498 1.00 0.00 LIG
8249ATOM 6942 H1 LIG 1 -4.628 -4.362 -1.119 1.00 0.00 LIG
8250ATOM 6943 H2 LIG 1 -2.526 -3.379 -2.590 1.00 0.00 LIG
8251ATOM 6944 H3 LIG 1 -3.383 -2.465 -1.362 1.00 0.00 LIG
8252ATOM 6945 H4 LIG 1 -3.871 -5.049 -3.988 1.00 0.00 LIG
8253ATOM 6946 H5 LIG 1 -5.021 -5.991 -3.031 1.00 0.00 LIG
8254ATOM 6947 H6 LIG 1 -4.925 -1.568 -3.069 1.00 0.00 LIG
8255ATOM 6948 H7 LIG 1 -4.122 -2.532 -4.291 1.00 0.00 LIG
8256ATOM 6949 H8 LIG 1 -3.311 -6.225 -1.232 1.00 0.00 LIG
8257ATOM 6950 H9 LIG 1 -2.136 -5.397 -2.243 1.00 0.00 LIG
8258ATOM 6951 H10 LIG 1 -2.505 -0.972 -4.556 1.00 0.00 LIG
8259ATOM 6952 H11 LIG 1 -2.104 -1.079 -2.848 1.00 0.00 LIG
8260ATOM 6953 H12 LIG 1 -2.630 -7.215 -4.020 1.00 0.00 LIG
8261ATOM 6954 H13 LIG 1 -3.456 -8.079 -2.714 1.00 0.00 LIG
8262ATOM 6955 H14 LIG 1 -2.578 1.133 -3.147 1.00 0.00 LIG
8263ATOM 6956 H15 LIG 1 -4.046 0.522 -2.436 1.00 0.00 LIG
8264ATOM 6957 H16 LIG 1 -1.255 -7.524 -1.340 1.00 0.00 LIG
8265ATOM 6958 H17 LIG 1 -0.551 -7.248 -2.933 1.00 0.00 LIG
8266ATOM 6959 H18 LIG 1 -3.628 0.940 -5.416 1.00 0.00 LIG
8267ATOM 6960 H19 LIG 1 -4.252 2.178 -4.339 1.00 0.00 LIG
8268ATOM 6961 H20 LIG 1 -1.259 -9.536 -3.619 1.00 0.00 LIG
8269ATOM 6962 H21 LIG 1 -1.918 -9.777 -1.996 1.00 0.00 LIG
8270ATOM 6963 H22 LIG 1 -6.100 0.349 -3.802 1.00 0.00 LIG
8271ATOM 6964 H23 LIG 1 -5.590 -0.348 -5.307 1.00 0.00 LIG
8272ATOM 6965 H24 LIG 1 0.300 -9.434 -0.989 1.00 0.00 LIG
8273ATOM 6966 H25 LIG 1 0.985 -9.042 -2.560 1.00 0.00 LIG
8274ATOM 6967 H26 LIG 1 -5.893 1.825 -6.466 1.00 0.00 LIG
8275ATOM 6968 H27 LIG 1 -6.367 2.575 -4.949 1.00 0.00 LIG
8276ATOM 6969 H28 LIG 1 0.339 -11.321 -3.388 1.00 0.00 LIG
8277ATOM 6970 H29 LIG 1 -0.249 -11.720 -1.773 1.00 0.00 LIG
8278ATOM 6971 H30 LIG 1 -8.296 0.974 -4.754 1.00 0.00 LIG
8279ATOM 6972 H31 LIG 1 -7.830 0.230 -6.277 1.00 0.00 LIG
8280ATOM 6973 H32 LIG 1 1.988 -11.368 -0.824 1.00 0.00 LIG
8281ATOM 6974 H33 LIG 1 2.606 -10.845 -2.401 1.00 0.00 LIG
8282ATOM 6975 H34 LIG 1 2.082 -12.527 -2.161 1.00 0.00 LIG
8283ATOM 6976 H35 LIG 1 -9.370 3.926 -6.216 1.00 0.00 LIG
8284TER
8285REMARK Energy: -44.9762
8286REMARK SimpleFitness: -44.9762
8287REMARK FullFitness: -1947.7947
8288REMARK InterFull: -32.5565
8289REMARK IntraFull: -27.3671
8290REMARK solvFull: -2227.59
8291REMARK surfFull: 339.719
8292REMARK extraFull: 0.0
8293REMARK deltaGcompsolvpol: -2227.59
8294REMARK deltaGcompsolvnonpol: 339.719
8295REMARK deltaGprotsolvpol: -2238.93
8296REMARK deltaGprotsolvnonpol: 342.183
8297REMARK deltaGligsolvpol: -5.2735
8298REMARK deltaGligsolvnonpol: 8.06619
8299REMARK deltaGvdw: -32.5565
8300REMARK deltaGelec: 0.0
8301REMARK deltaG: -7.049266
8302REMARK Cluster: 15
8303REMARK ClusterRank: 6
8304ATOM 6921 O LIG 1 -8.726 3.036 -6.092 1.00 0.00 LIG
8305ATOM 6922 O1 LIG 1 -9.316 1.410 -7.554 1.00 0.00 LIG
8306ATOM 6923 C LIG 1 -4.500 -3.954 -1.957 1.00 0.00 LIG
8307ATOM 6924 C1 LIG 1 -3.418 -2.929 -2.233 1.00 0.00 LIG
8308ATOM 6925 C2 LIG 1 -4.396 -5.157 -2.865 1.00 0.00 LIG
8309ATOM 6926 C3 LIG 1 -3.877 -2.024 -3.351 1.00 0.00 LIG
8310ATOM 6927 C4 LIG 1 -3.274 -6.037 -2.376 1.00 0.00 LIG
8311ATOM 6928 C5 LIG 1 -2.881 -0.904 -3.576 1.00 0.00 LIG
8312ATOM 6929 C6 LIG 1 -3.399 -7.412 -2.976 1.00 0.00 LIG
8313ATOM 6930 C7 LIG 1 -3.435 0.474 -3.304 1.00 0.00 LIG
8314ATOM 6931 C8 LIG 1 -2.354 -8.304 -2.359 1.00 0.00 LIG
8315ATOM 6932 C9 LIG 1 -4.239 1.086 -4.441 1.00 0.00 LIG
8316ATOM 6933 C10 LIG 1 -1.077 -8.259 -3.162 1.00 0.00 LIG
8317ATOM 6934 C11 LIG 1 -5.612 0.494 -4.683 1.00 0.00 LIG
8318ATOM 6935 C12 LIG 1 0.121 -8.644 -2.313 1.00 0.00 LIG
8319ATOM 6936 C13 LIG 1 -6.432 1.487 -5.473 1.00 0.00 LIG
8320ATOM 6937 C14 LIG 1 0.070 -10.066 -1.797 1.00 0.00 LIG
8321ATOM 6938 C15 LIG 1 -7.796 0.893 -5.756 1.00 0.00 LIG
8322ATOM 6939 C16 LIG 1 0.494 -11.121 -2.785 1.00 0.00 LIG
8323ATOM 6940 C17 LIG 1 -8.620 1.798 -6.627 1.00 0.00 LIG
8324ATOM 6941 H LIG 1 -5.482 -3.491 -2.080 1.00 0.00 LIG
8325ATOM 6942 H1 LIG 1 -4.426 -4.285 -0.918 1.00 0.00 LIG
8326ATOM 6943 H2 LIG 1 -2.467 -3.402 -2.487 1.00 0.00 LIG
8327ATOM 6944 H3 LIG 1 -3.247 -2.327 -1.337 1.00 0.00 LIG
8328ATOM 6945 H4 LIG 1 -4.231 -4.865 -3.905 1.00 0.00 LIG
8329ATOM 6946 H5 LIG 1 -5.335 -5.715 -2.821 1.00 0.00 LIG
8330ATOM 6947 H6 LIG 1 -4.864 -1.624 -3.118 1.00 0.00 LIG
8331ATOM 6948 H7 LIG 1 -3.974 -2.619 -4.259 1.00 0.00 LIG
8332ATOM 6949 H8 LIG 1 -3.330 -6.121 -1.288 1.00 0.00 LIG
8333ATOM 6950 H9 LIG 1 -2.304 -5.599 -2.620 1.00 0.00 LIG
8334ATOM 6951 H10 LIG 1 -2.514 -0.933 -4.602 1.00 0.00 LIG
8335ATOM 6952 H11 LIG 1 -2.020 -1.063 -2.921 1.00 0.00 LIG
8336ATOM 6953 H12 LIG 1 -3.280 -7.366 -4.061 1.00 0.00 LIG
8337ATOM 6954 H13 LIG 1 -4.394 -7.809 -2.753 1.00 0.00 LIG
8338ATOM 6955 H14 LIG 1 -2.586 1.138 -3.119 1.00 0.00 LIG
8339ATOM 6956 H15 LIG 1 -4.013 0.451 -2.393 1.00 0.00 LIG
8340ATOM 6957 H16 LIG 1 -2.723 -9.331 -2.327 1.00 0.00 LIG
8341ATOM 6958 H17 LIG 1 -2.159 -7.983 -1.336 1.00 0.00 LIG
8342ATOM 6959 H18 LIG 1 -3.670 0.999 -5.365 1.00 0.00 LIG
8343ATOM 6960 H19 LIG 1 -4.355 2.153 -4.231 1.00 0.00 LIG
8344ATOM 6961 H20 LIG 1 -0.916 -7.250 -3.547 1.00 0.00 LIG
8345ATOM 6962 H21 LIG 1 -1.177 -8.921 -4.025 1.00 0.00 LIG
8346ATOM 6963 H22 LIG 1 -6.108 0.249 -3.747 1.00 0.00 LIG
8347ATOM 6964 H23 LIG 1 -5.548 -0.443 -5.232 1.00 0.00 LIG
8348ATOM 6965 H24 LIG 1 0.167 -7.964 -1.458 1.00 0.00 LIG
8349ATOM 6966 H25 LIG 1 1.033 -8.504 -2.888 1.00 0.00 LIG
8350ATOM 6967 H26 LIG 1 -5.919 1.732 -6.407 1.00 0.00 LIG
8351ATOM 6968 H27 LIG 1 -6.524 2.418 -4.906 1.00 0.00 LIG
8352ATOM 6969 H28 LIG 1 -0.943 -10.298 -1.486 1.00 0.00 LIG
8353ATOM 6970 H29 LIG 1 0.717 -10.142 -0.921 1.00 0.00 LIG
8354ATOM 6971 H30 LIG 1 -8.337 0.698 -4.826 1.00 0.00 LIG
8355ATOM 6972 H31 LIG 1 -7.676 -0.055 -6.285 1.00 0.00 LIG
8356ATOM 6973 H32 LIG 1 1.532 -10.965 -3.088 1.00 0.00 LIG
8357ATOM 6974 H33 LIG 1 -0.145 -11.103 -3.671 1.00 0.00 LIG
8358ATOM 6975 H34 LIG 1 0.417 -12.112 -2.330 1.00 0.00 LIG
8359ATOM 6976 H35 LIG 1 -9.389 3.558 -6.591 1.00 0.00 LIG
8360TER
8361REMARK Energy: -28.5658
8362REMARK SimpleFitness: -28.5658
8363REMARK FullFitness: -1931.0038
8364REMARK InterFull: -22.2186
8365REMARK IntraFull: -18.9553
8366REMARK solvFull: -2229.43
8367REMARK surfFull: 339.6
8368REMARK extraFull: 0.0
8369REMARK deltaGcompsolvpol: -2229.43
8370REMARK deltaGcompsolvnonpol: 339.6
8371REMARK deltaGprotsolvpol: -2238.93
8372REMARK deltaGprotsolvnonpol: 342.183
8373REMARK deltaGligsolvpol: -5.29647
8374REMARK deltaGligsolvnonpol: 7.97838
8375REMARK deltaGvdw: -22.2186
8376REMARK deltaGelec: 0.0
8377REMARK deltaG: -6.185443
8378REMARK Cluster: 15
8379REMARK ClusterRank: 7
8380ATOM 6921 O LIG 1 -7.324 3.237 -7.685 1.00 0.00 LIG
8381ATOM 6922 O1 LIG 1 -9.025 3.245 -6.199 1.00 0.00 LIG
8382ATOM 6923 C LIG 1 -4.831 -2.987 -3.316 1.00 0.00 LIG
8383ATOM 6924 C1 LIG 1 -3.648 -2.049 -3.463 1.00 0.00 LIG
8384ATOM 6925 C2 LIG 1 -4.538 -4.179 -2.430 1.00 0.00 LIG
8385ATOM 6926 C3 LIG 1 -4.105 -0.616 -3.333 1.00 0.00 LIG
8386ATOM 6927 C4 LIG 1 -3.622 -5.196 -3.083 1.00 0.00 LIG
8387ATOM 6928 C5 LIG 1 -3.217 0.415 -3.983 1.00 0.00 LIG
8388ATOM 6929 C6 LIG 1 -3.889 -6.530 -2.417 1.00 0.00 LIG
8389ATOM 6930 C7 LIG 1 -3.478 1.776 -3.360 1.00 0.00 LIG
8390ATOM 6931 C8 LIG 1 -3.061 -7.667 -2.970 1.00 0.00 LIG
8391ATOM 6932 C9 LIG 1 -4.142 2.908 -4.159 1.00 0.00 LIG
8392ATOM 6933 C10 LIG 1 -1.659 -7.653 -2.413 1.00 0.00 LIG
8393ATOM 6934 C11 LIG 1 -5.539 2.787 -4.781 1.00 0.00 LIG
8394ATOM 6935 C12 LIG 1 -1.094 -9.052 -2.461 1.00 0.00 LIG
8395ATOM 6936 C13 LIG 1 -5.802 1.713 -5.813 1.00 0.00 LIG
8396ATOM 6937 C14 LIG 1 0.315 -9.056 -1.921 1.00 0.00 LIG
8397ATOM 6938 C15 LIG 1 -7.304 1.563 -6.018 1.00 0.00 LIG
8398ATOM 6939 C16 LIG 1 0.888 -10.453 -1.995 1.00 0.00 LIG
8399ATOM 6940 C17 LIG 1 -7.945 2.809 -6.563 1.00 0.00 LIG
8400ATOM 6941 H LIG 1 -5.150 -3.334 -4.302 1.00 0.00 LIG
8401ATOM 6942 H1 LIG 1 -5.678 -2.447 -2.888 1.00 0.00 LIG
8402ATOM 6943 H2 LIG 1 -3.210 -2.189 -4.441 1.00 0.00 LIG
8403ATOM 6944 H3 LIG 1 -2.879 -2.261 -2.714 1.00 0.00 LIG
8404ATOM 6945 H4 LIG 1 -5.492 -4.661 -2.200 1.00 0.00 LIG
8405ATOM 6946 H5 LIG 1 -4.110 -3.850 -1.479 1.00 0.00 LIG
8406ATOM 6947 H6 LIG 1 -4.081 -0.411 -2.269 1.00 0.00 LIG
8407ATOM 6948 H7 LIG 1 -5.132 -0.497 -3.686 1.00 0.00 LIG
8408ATOM 6949 H8 LIG 1 -2.578 -4.898 -2.964 1.00 0.00 LIG
8409ATOM 6950 H9 LIG 1 -3.834 -5.270 -4.154 1.00 0.00 LIG
8410ATOM 6951 H10 LIG 1 -3.341 0.449 -5.063 1.00 0.00 LIG
8411ATOM 6952 H11 LIG 1 -2.185 0.136 -3.777 1.00 0.00 LIG
8412ATOM 6953 H12 LIG 1 -4.943 -6.778 -2.570 1.00 0.00 LIG
8413ATOM 6954 H13 LIG 1 -3.732 -6.445 -1.339 1.00 0.00 LIG
8414ATOM 6955 H14 LIG 1 -2.509 2.166 -3.037 1.00 0.00 LIG
8415ATOM 6956 H15 LIG 1 -4.026 1.614 -2.448 1.00 0.00 LIG
8416ATOM 6957 H16 LIG 1 -3.028 -7.627 -4.062 1.00 0.00 LIG
8417ATOM 6958 H17 LIG 1 -3.542 -8.607 -2.688 1.00 0.00 LIG
8418ATOM 6959 H18 LIG 1 -3.455 3.278 -4.894 1.00 0.00 LIG
8419ATOM 6960 H19 LIG 1 -4.208 3.750 -3.466 1.00 0.00 LIG
8420ATOM 6961 H20 LIG 1 -1.661 -7.302 -1.380 1.00 0.00 LIG
8421ATOM 6962 H21 LIG 1 -1.034 -6.974 -2.996 1.00 0.00 LIG
8422ATOM 6963 H22 LIG 1 -5.758 3.753 -5.244 1.00 0.00 LIG
8423ATOM 6964 H23 LIG 1 -6.291 2.679 -4.012 1.00 0.00 LIG
8424ATOM 6965 H24 LIG 1 -1.110 -9.428 -3.487 1.00 0.00 LIG
8425ATOM 6966 H25 LIG 1 -1.717 -9.715 -1.857 1.00 0.00 LIG
8426ATOM 6967 H26 LIG 1 -5.416 0.751 -5.482 1.00 0.00 LIG
8427ATOM 6968 H27 LIG 1 -5.307 1.967 -6.752 1.00 0.00 LIG
8428ATOM 6969 H28 LIG 1 0.322 -8.703 -0.887 1.00 0.00 LIG
8429ATOM 6970 H29 LIG 1 0.928 -8.371 -2.509 1.00 0.00 LIG
8430ATOM 6971 H30 LIG 1 -7.779 1.344 -5.058 1.00 0.00 LIG
8431ATOM 6972 H31 LIG 1 -7.523 0.737 -6.700 1.00 0.00 LIG
8432ATOM 6973 H32 LIG 1 0.863 -10.826 -3.021 1.00 0.00 LIG
8433ATOM 6974 H33 LIG 1 0.309 -11.141 -1.375 1.00 0.00 LIG
8434ATOM 6975 H34 LIG 1 1.924 -10.459 -1.649 1.00 0.00 LIG
8435ATOM 6976 H35 LIG 1 -7.842 3.970 -8.078 1.00 0.00 LIG
8436TER
8437REMARK Energy: -64.573
8438REMARK SimpleFitness: -64.573
8439REMARK FullFitness: -1964.2233
8440REMARK InterFull: -42.9043
8441REMARK IntraFull: -35.5929
8442REMARK solvFull: -2224.67
8443REMARK surfFull: 338.944
8444REMARK extraFull: 0.0
8445REMARK deltaGcompsolvpol: -2224.67
8446REMARK deltaGcompsolvnonpol: 338.944
8447REMARK deltaGprotsolvpol: -2238.93
8448REMARK deltaGprotsolvnonpol: 342.183
8449REMARK deltaGligsolvpol: -5.23184
8450REMARK deltaGligsolvnonpol: 8.01794
8451REMARK deltaGvdw: -42.9043
8452REMARK deltaGelec: 0.0
8453REMARK deltaG: -7.9207535
8454REMARK Cluster: 16
8455REMARK ClusterRank: 0
8456ATOM 6921 O LIG 1 -10.595 5.675 -1.906 1.00 0.00 LIG
8457ATOM 6922 O1 LIG 1 -10.255 6.884 -3.793 1.00 0.00 LIG
8458ATOM 6923 C LIG 1 -7.737 -1.650 -3.966 1.00 0.00 LIG
8459ATOM 6924 C1 LIG 1 -7.547 -1.320 -5.425 1.00 0.00 LIG
8460ATOM 6925 C2 LIG 1 -7.272 -3.062 -3.648 1.00 0.00 LIG
8461ATOM 6926 C3 LIG 1 -7.698 0.167 -5.685 1.00 0.00 LIG
8462ATOM 6927 C4 LIG 1 -5.761 -3.116 -3.550 1.00 0.00 LIG
8463ATOM 6928 C5 LIG 1 -6.417 0.916 -5.374 1.00 0.00 LIG
8464ATOM 6929 C6 LIG 1 -5.297 -4.423 -2.953 1.00 0.00 LIG
8465ATOM 6930 C7 LIG 1 -6.379 2.295 -6.014 1.00 0.00 LIG
8466ATOM 6931 C8 LIG 1 -3.786 -4.391 -2.831 1.00 0.00 LIG
8467ATOM 6932 C9 LIG 1 -7.175 3.342 -5.255 1.00 0.00 LIG
8468ATOM 6933 C10 LIG 1 -3.239 -5.652 -2.192 1.00 0.00 LIG
8469ATOM 6934 C11 LIG 1 -8.613 3.445 -5.730 1.00 0.00 LIG
8470ATOM 6935 C12 LIG 1 -3.286 -6.817 -3.160 1.00 0.00 LIG
8471ATOM 6936 C13 LIG 1 -9.274 4.690 -5.178 1.00 0.00 LIG
8472ATOM 6937 C14 LIG 1 -2.779 -8.099 -2.528 1.00 0.00 LIG
8473ATOM 6938 C15 LIG 1 -9.529 4.573 -3.688 1.00 0.00 LIG
8474ATOM 6939 C16 LIG 1 -1.289 -8.055 -2.270 1.00 0.00 LIG
8475ATOM 6940 C17 LIG 1 -10.178 5.829 -3.182 1.00 0.00 LIG
8476ATOM 6941 H LIG 1 -8.798 -1.549 -3.724 1.00 0.00 LIG
8477ATOM 6942 H1 LIG 1 -7.196 -0.932 -3.352 1.00 0.00 LIG
8478ATOM 6943 H2 LIG 1 -8.289 -1.872 -6.006 1.00 0.00 LIG
8479ATOM 6944 H3 LIG 1 -6.566 -1.647 -5.762 1.00 0.00 LIG
8480ATOM 6945 H4 LIG 1 -7.629 -3.763 -4.407 1.00 0.00 LIG
8481ATOM 6946 H5 LIG 1 -7.694 -3.373 -2.691 1.00 0.00 LIG
8482ATOM 6947 H6 LIG 1 -8.511 0.570 -5.083 1.00 0.00 LIG
8483ATOM 6948 H7 LIG 1 -7.949 0.315 -6.738 1.00 0.00 LIG
8484ATOM 6949 H8 LIG 1 -5.393 -2.290 -2.939 1.00 0.00 LIG
8485ATOM 6950 H9 LIG 1 -5.317 -3.001 -4.535 1.00 0.00 LIG
8486ATOM 6951 H10 LIG 1 -5.575 0.341 -5.761 1.00 0.00 LIG
8487ATOM 6952 H11 LIG 1 -6.267 0.992 -4.298 1.00 0.00 LIG
8488ATOM 6953 H12 LIG 1 -5.624 -5.252 -3.586 1.00 0.00 LIG
8489ATOM 6954 H13 LIG 1 -5.747 -4.558 -1.967 1.00 0.00 LIG
8490ATOM 6955 H14 LIG 1 -6.702 2.245 -7.057 1.00 0.00 LIG
8491ATOM 6956 H15 LIG 1 -5.335 2.618 -6.015 1.00 0.00 LIG
8492ATOM 6957 H16 LIG 1 -3.502 -3.531 -2.218 1.00 0.00 LIG
8493ATOM 6958 H17 LIG 1 -3.338 -4.250 -3.818 1.00 0.00 LIG
8494ATOM 6959 H18 LIG 1 -6.697 4.313 -5.411 1.00 0.00 LIG
8495ATOM 6960 H19 LIG 1 -7.137 3.134 -4.185 1.00 0.00 LIG
8496ATOM 6961 H20 LIG 1 -3.807 -5.891 -1.289 1.00 0.00 LIG
8497ATOM 6962 H21 LIG 1 -2.205 -5.465 -1.891 1.00 0.00 LIG
8498ATOM 6963 H22 LIG 1 -9.185 2.565 -5.428 1.00 0.00 LIG
8499ATOM 6964 H23 LIG 1 -8.627 3.491 -6.822 1.00 0.00 LIG
8500ATOM 6965 H24 LIG 1 -2.697 -6.583 -4.051 1.00 0.00 LIG
8501ATOM 6966 H25 LIG 1 -4.316 -6.980 -3.485 1.00 0.00 LIG
8502ATOM 6967 H26 LIG 1 -10.219 4.859 -5.703 1.00 0.00 LIG
8503ATOM 6968 H27 LIG 1 -8.637 5.552 -5.379 1.00 0.00 LIG
8504ATOM 6969 H28 LIG 1 -2.988 -8.929 -3.206 1.00 0.00 LIG
8505ATOM 6970 H29 LIG 1 -3.313 -8.292 -1.594 1.00 0.00 LIG
8506ATOM 6971 H30 LIG 1 -8.595 4.428 -3.138 1.00 0.00 LIG
8507ATOM 6972 H31 LIG 1 -10.196 3.727 -3.498 1.00 0.00 LIG
8508ATOM 6973 H32 LIG 1 -1.043 -7.314 -1.506 1.00 0.00 LIG
8509ATOM 6974 H33 LIG 1 -0.747 -7.803 -3.186 1.00 0.00 LIG
8510ATOM 6975 H34 LIG 1 -0.941 -9.029 -1.918 1.00 0.00 LIG
8511ATOM 6976 H35 LIG 1 -10.975 6.519 -1.581 1.00 0.00 LIG
8512TER
8513REMARK Energy: -64.0706
8514REMARK SimpleFitness: -64.0706
8515REMARK FullFitness: -1963.3225
8516REMARK InterFull: -39.9817
8517REMARK IntraFull: -38.2087
8518REMARK solvFull: -2224.05
8519REMARK surfFull: 338.918
8520REMARK extraFull: 0.0
8521REMARK deltaGcompsolvpol: -2224.05
8522REMARK deltaGcompsolvnonpol: 338.918
8523REMARK deltaGprotsolvpol: -2238.93
8524REMARK deltaGprotsolvnonpol: 342.183
8525REMARK deltaGligsolvpol: -5.32417
8526REMARK deltaGligsolvnonpol: 8.52673
8527REMARK deltaGvdw: -39.9817
8528REMARK deltaGelec: 0.0
8529REMARK deltaG: -7.65128
8530REMARK Cluster: 16
8531REMARK ClusterRank: 1
8532ATOM 6921 O LIG 1 -10.431 6.813 -3.688 1.00 0.00 LIG
8533ATOM 6922 O1 LIG 1 -10.935 5.570 -1.867 1.00 0.00 LIG
8534ATOM 6923 C LIG 1 -7.629 -2.728 -4.946 1.00 0.00 LIG
8535ATOM 6924 C1 LIG 1 -7.668 -1.325 -4.403 1.00 0.00 LIG
8536ATOM 6925 C2 LIG 1 -7.468 -3.704 -3.808 1.00 0.00 LIG
8537ATOM 6926 C3 LIG 1 -7.786 -0.373 -5.563 1.00 0.00 LIG
8538ATOM 6927 C4 LIG 1 -7.538 -5.131 -4.313 1.00 0.00 LIG
8539ATOM 6928 C5 LIG 1 -7.742 1.037 -5.058 1.00 0.00 LIG
8540ATOM 6929 C6 LIG 1 -6.382 -5.510 -5.227 1.00 0.00 LIG
8541ATOM 6930 C7 LIG 1 -8.083 2.019 -6.155 1.00 0.00 LIG
8542ATOM 6931 C8 LIG 1 -5.006 -5.351 -4.597 1.00 0.00 LIG
8543ATOM 6932 C9 LIG 1 -7.778 3.431 -5.703 1.00 0.00 LIG
8544ATOM 6933 C10 LIG 1 -4.894 -6.114 -3.289 1.00 0.00 LIG
8545ATOM 6934 C11 LIG 1 -8.558 3.822 -4.462 1.00 0.00 LIG
8546ATOM 6935 C12 LIG 1 -3.473 -6.146 -2.759 1.00 0.00 LIG
8547ATOM 6936 C13 LIG 1 -8.123 5.205 -4.057 1.00 0.00 LIG
8548ATOM 6937 C14 LIG 1 -2.911 -4.772 -2.442 1.00 0.00 LIG
8549ATOM 6938 C15 LIG 1 -8.682 5.592 -2.702 1.00 0.00 LIG
8550ATOM 6939 C16 LIG 1 -3.762 -4.016 -1.453 1.00 0.00 LIG
8551ATOM 6940 C17 LIG 1 -10.153 5.875 -2.753 1.00 0.00 LIG
8552ATOM 6941 H LIG 1 -6.802 -2.817 -5.652 1.00 0.00 LIG
8553ATOM 6942 H1 LIG 1 -8.549 -2.941 -5.495 1.00 0.00 LIG
8554ATOM 6943 H2 LIG 1 -6.755 -1.117 -3.838 1.00 0.00 LIG
8555ATOM 6944 H3 LIG 1 -8.516 -1.204 -3.724 1.00 0.00 LIG
8556ATOM 6945 H4 LIG 1 -8.271 -3.545 -3.088 1.00 0.00 LIG
8557ATOM 6946 H5 LIG 1 -6.533 -3.511 -3.279 1.00 0.00 LIG
8558ATOM 6947 H6 LIG 1 -8.709 -0.555 -6.116 1.00 0.00 LIG
8559ATOM 6948 H7 LIG 1 -6.952 -0.529 -6.239 1.00 0.00 LIG
8560ATOM 6949 H8 LIG 1 -8.474 -5.266 -4.861 1.00 0.00 LIG
8561ATOM 6950 H9 LIG 1 -7.582 -5.812 -3.459 1.00 0.00 LIG
8562ATOM 6951 H10 LIG 1 -6.746 1.250 -4.662 1.00 0.00 LIG
8563ATOM 6952 H11 LIG 1 -8.457 1.129 -4.238 1.00 0.00 LIG
8564ATOM 6953 H12 LIG 1 -6.420 -4.922 -6.147 1.00 0.00 LIG
8565ATOM 6954 H13 LIG 1 -6.521 -6.550 -5.525 1.00 0.00 LIG
8566ATOM 6955 H14 LIG 1 -9.140 1.926 -6.417 1.00 0.00 LIG
8567ATOM 6956 H15 LIG 1 -7.497 1.790 -7.049 1.00 0.00 LIG
8568ATOM 6957 H16 LIG 1 -4.793 -4.291 -4.437 1.00 0.00 LIG
8569ATOM 6958 H17 LIG 1 -4.250 -5.721 -5.295 1.00 0.00 LIG
8570ATOM 6959 H18 LIG 1 -8.008 4.129 -6.512 1.00 0.00 LIG
8571ATOM 6960 H19 LIG 1 -6.707 3.518 -5.498 1.00 0.00 LIG
8572ATOM 6961 H20 LIG 1 -5.235 -7.141 -3.437 1.00 0.00 LIG
8573ATOM 6962 H21 LIG 1 -5.556 -5.674 -2.543 1.00 0.00 LIG
8574ATOM 6963 H22 LIG 1 -8.362 3.146 -3.629 1.00 0.00 LIG
8575ATOM 6964 H23 LIG 1 -9.632 3.798 -4.665 1.00 0.00 LIG
8576ATOM 6965 H24 LIG 1 -2.825 -6.636 -3.491 1.00 0.00 LIG
8577ATOM 6966 H25 LIG 1 -3.453 -6.754 -1.851 1.00 0.00 LIG
8578ATOM 6967 H26 LIG 1 -8.437 5.897 -4.835 1.00 0.00 LIG
8579ATOM 6968 H27 LIG 1 -7.031 5.236 -4.009 1.00 0.00 LIG
8580ATOM 6969 H28 LIG 1 -2.808 -4.181 -3.354 1.00 0.00 LIG
8581ATOM 6970 H29 LIG 1 -1.911 -4.895 -2.022 1.00 0.00 LIG
8582ATOM 6971 H30 LIG 1 -8.175 6.483 -2.326 1.00 0.00 LIG
8583ATOM 6972 H31 LIG 1 -8.521 4.781 -1.988 1.00 0.00 LIG
8584ATOM 6973 H32 LIG 1 -4.018 -4.650 -0.601 1.00 0.00 LIG
8585ATOM 6974 H33 LIG 1 -4.690 -3.673 -1.916 1.00 0.00 LIG
8586ATOM 6975 H34 LIG 1 -3.223 -3.138 -1.088 1.00 0.00 LIG
8587ATOM 6976 H35 LIG 1 -11.362 7.106 -3.595 1.00 0.00 LIG
8588TER
8589REMARK Energy: -64.0705
8590REMARK SimpleFitness: -64.0705
8591REMARK FullFitness: -1963.3223
8592REMARK InterFull: -39.9755
8593REMARK IntraFull: -38.2148
8594REMARK solvFull: -2224.05
8595REMARK surfFull: 338.918
8596REMARK extraFull: 0.0
8597REMARK deltaGcompsolvpol: -2224.05
8598REMARK deltaGcompsolvnonpol: 338.918
8599REMARK deltaGprotsolvpol: -2238.93
8600REMARK deltaGprotsolvnonpol: 342.183
8601REMARK deltaGligsolvpol: -5.3242
8602REMARK deltaGligsolvnonpol: 8.52665
8603REMARK deltaGvdw: -39.9755
8604REMARK deltaGelec: 0.0
8605REMARK deltaG: -7.650684
8606REMARK Cluster: 16
8607REMARK ClusterRank: 2
8608ATOM 6921 O LIG 1 -10.431 6.812 -3.689 1.00 0.00 LIG
8609ATOM 6922 O1 LIG 1 -10.936 5.570 -1.867 1.00 0.00 LIG
8610ATOM 6923 C LIG 1 -7.629 -2.729 -4.946 1.00 0.00 LIG
8611ATOM 6924 C1 LIG 1 -7.666 -1.326 -4.403 1.00 0.00 LIG
8612ATOM 6925 C2 LIG 1 -7.467 -3.705 -3.808 1.00 0.00 LIG
8613ATOM 6926 C3 LIG 1 -7.786 -0.374 -5.563 1.00 0.00 LIG
8614ATOM 6927 C4 LIG 1 -7.537 -5.132 -4.313 1.00 0.00 LIG
8615ATOM 6928 C5 LIG 1 -7.742 1.036 -5.058 1.00 0.00 LIG
8616ATOM 6929 C6 LIG 1 -6.380 -5.511 -5.227 1.00 0.00 LIG
8617ATOM 6930 C7 LIG 1 -8.084 2.018 -6.154 1.00 0.00 LIG
8618ATOM 6931 C8 LIG 1 -5.004 -5.351 -4.596 1.00 0.00 LIG
8619ATOM 6932 C9 LIG 1 -7.778 3.430 -5.702 1.00 0.00 LIG
8620ATOM 6933 C10 LIG 1 -4.893 -6.115 -3.289 1.00 0.00 LIG
8621ATOM 6934 C11 LIG 1 -8.559 3.821 -4.462 1.00 0.00 LIG
8622ATOM 6935 C12 LIG 1 -3.472 -6.147 -2.758 1.00 0.00 LIG
8623ATOM 6936 C13 LIG 1 -8.122 5.204 -4.056 1.00 0.00 LIG
8624ATOM 6937 C14 LIG 1 -2.910 -4.773 -2.441 1.00 0.00 LIG
8625ATOM 6938 C15 LIG 1 -8.682 5.591 -2.701 1.00 0.00 LIG
8626ATOM 6939 C16 LIG 1 -3.762 -4.017 -1.453 1.00 0.00 LIG
8627ATOM 6940 C17 LIG 1 -10.153 5.874 -2.753 1.00 0.00 LIG
8628ATOM 6941 H LIG 1 -6.803 -2.819 -5.653 1.00 0.00 LIG
8629ATOM 6942 H1 LIG 1 -8.550 -2.941 -5.494 1.00 0.00 LIG
8630ATOM 6943 H2 LIG 1 -6.751 -1.118 -3.841 1.00 0.00 LIG
8631ATOM 6944 H3 LIG 1 -8.512 -1.205 -3.721 1.00 0.00 LIG
8632ATOM 6945 H4 LIG 1 -8.269 -3.546 -3.087 1.00 0.00 LIG
8633ATOM 6946 H5 LIG 1 -6.531 -3.512 -3.279 1.00 0.00 LIG
8634ATOM 6947 H6 LIG 1 -8.711 -0.557 -6.113 1.00 0.00 LIG
8635ATOM 6948 H7 LIG 1 -6.954 -0.529 -6.241 1.00 0.00 LIG
8636ATOM 6949 H8 LIG 1 -8.473 -5.267 -4.861 1.00 0.00 LIG
8637ATOM 6950 H9 LIG 1 -7.580 -5.813 -3.459 1.00 0.00 LIG
8638ATOM 6951 H10 LIG 1 -6.745 1.248 -4.662 1.00 0.00 LIG
8639ATOM 6952 H11 LIG 1 -8.456 1.128 -4.237 1.00 0.00 LIG
8640ATOM 6953 H12 LIG 1 -6.418 -4.923 -6.147 1.00 0.00 LIG
8641ATOM 6954 H13 LIG 1 -6.520 -6.551 -5.525 1.00 0.00 LIG
8642ATOM 6955 H14 LIG 1 -9.141 1.925 -6.416 1.00 0.00 LIG
8643ATOM 6956 H15 LIG 1 -7.499 1.789 -7.049 1.00 0.00 LIG
8644ATOM 6957 H16 LIG 1 -4.792 -4.292 -4.437 1.00 0.00 LIG
8645ATOM 6958 H17 LIG 1 -4.249 -5.721 -5.294 1.00 0.00 LIG
8646ATOM 6959 H18 LIG 1 -8.007 4.128 -6.511 1.00 0.00 LIG
8647ATOM 6960 H19 LIG 1 -6.708 3.516 -5.496 1.00 0.00 LIG
8648ATOM 6961 H20 LIG 1 -5.234 -7.142 -3.437 1.00 0.00 LIG
8649ATOM 6962 H21 LIG 1 -5.555 -5.675 -2.543 1.00 0.00 LIG
8650ATOM 6963 H22 LIG 1 -8.366 3.144 -3.629 1.00 0.00 LIG
8651ATOM 6964 H23 LIG 1 -9.633 3.799 -4.666 1.00 0.00 LIG
8652ATOM 6965 H24 LIG 1 -2.824 -6.637 -3.490 1.00 0.00 LIG
8653ATOM 6966 H25 LIG 1 -3.452 -6.755 -1.849 1.00 0.00 LIG
8654ATOM 6967 H26 LIG 1 -8.434 5.897 -4.834 1.00 0.00 LIG
8655ATOM 6968 H27 LIG 1 -7.031 5.233 -4.006 1.00 0.00 LIG
8656ATOM 6969 H28 LIG 1 -2.807 -4.182 -3.353 1.00 0.00 LIG
8657ATOM 6970 H29 LIG 1 -1.910 -4.896 -2.020 1.00 0.00 LIG
8658ATOM 6971 H30 LIG 1 -8.175 6.482 -2.325 1.00 0.00 LIG
8659ATOM 6972 H31 LIG 1 -8.522 4.780 -1.987 1.00 0.00 LIG
8660ATOM 6973 H32 LIG 1 -4.019 -4.650 -0.601 1.00 0.00 LIG
8661ATOM 6974 H33 LIG 1 -4.690 -3.673 -1.916 1.00 0.00 LIG
8662ATOM 6975 H34 LIG 1 -3.223 -3.138 -1.087 1.00 0.00 LIG
8663ATOM 6976 H35 LIG 1 -11.362 7.104 -3.597 1.00 0.00 LIG
8664TER
8665REMARK Energy: -64.0708
8666REMARK SimpleFitness: -64.0708
8667REMARK FullFitness: -1963.322
8668REMARK InterFull: -39.9791
8669REMARK IntraFull: -38.2108
8670REMARK solvFull: -2224.05
8671REMARK surfFull: 338.918
8672REMARK extraFull: 0.0
8673REMARK deltaGcompsolvpol: -2224.05
8674REMARK deltaGcompsolvnonpol: 338.918
8675REMARK deltaGprotsolvpol: -2238.93
8676REMARK deltaGprotsolvnonpol: 342.183
8677REMARK deltaGligsolvpol: -5.32413
8678REMARK deltaGligsolvnonpol: 8.52714
8679REMARK deltaGvdw: -39.9791
8680REMARK deltaGelec: 0.0
8681REMARK deltaG: -7.651075
8682REMARK Cluster: 16
8683REMARK ClusterRank: 3
8684ATOM 6921 O LIG 1 -10.431 6.813 -3.690 1.00 0.00 LIG
8685ATOM 6922 O1 LIG 1 -10.935 5.570 -1.868 1.00 0.00 LIG
8686ATOM 6923 C LIG 1 -7.628 -2.729 -4.943 1.00 0.00 LIG
8687ATOM 6924 C1 LIG 1 -7.667 -1.327 -4.401 1.00 0.00 LIG
8688ATOM 6925 C2 LIG 1 -7.466 -3.704 -3.804 1.00 0.00 LIG
8689ATOM 6926 C3 LIG 1 -7.785 -0.375 -5.561 1.00 0.00 LIG
8690ATOM 6927 C4 LIG 1 -7.536 -5.132 -4.307 1.00 0.00 LIG
8691ATOM 6928 C5 LIG 1 -7.742 1.036 -5.058 1.00 0.00 LIG
8692ATOM 6929 C6 LIG 1 -6.381 -5.512 -5.223 1.00 0.00 LIG
8693ATOM 6930 C7 LIG 1 -8.083 2.016 -6.154 1.00 0.00 LIG
8694ATOM 6931 C8 LIG 1 -5.004 -5.351 -4.595 1.00 0.00 LIG
8695ATOM 6932 C9 LIG 1 -7.778 3.429 -5.704 1.00 0.00 LIG
8696ATOM 6933 C10 LIG 1 -4.890 -6.115 -3.288 1.00 0.00 LIG
8697ATOM 6934 C11 LIG 1 -8.558 3.821 -4.463 1.00 0.00 LIG
8698ATOM 6935 C12 LIG 1 -3.469 -6.144 -2.759 1.00 0.00 LIG
8699ATOM 6936 C13 LIG 1 -8.123 5.204 -4.059 1.00 0.00 LIG
8700ATOM 6937 C14 LIG 1 -2.909 -4.770 -2.441 1.00 0.00 LIG
8701ATOM 6938 C15 LIG 1 -8.682 5.591 -2.703 1.00 0.00 LIG
8702ATOM 6939 C16 LIG 1 -3.762 -4.016 -1.451 1.00 0.00 LIG
8703ATOM 6940 C17 LIG 1 -10.152 5.875 -2.754 1.00 0.00 LIG
8704ATOM 6941 H LIG 1 -6.802 -2.819 -5.650 1.00 0.00 LIG
8705ATOM 6942 H1 LIG 1 -8.549 -2.943 -5.491 1.00 0.00 LIG
8706ATOM 6943 H2 LIG 1 -6.753 -1.118 -3.837 1.00 0.00 LIG
8707ATOM 6944 H3 LIG 1 -8.514 -1.205 -3.721 1.00 0.00 LIG
8708ATOM 6945 H4 LIG 1 -8.268 -3.545 -3.083 1.00 0.00 LIG
8709ATOM 6946 H5 LIG 1 -6.530 -3.511 -3.276 1.00 0.00 LIG
8710ATOM 6947 H6 LIG 1 -8.709 -0.558 -6.114 1.00 0.00 LIG
8711ATOM 6948 H7 LIG 1 -6.952 -0.531 -6.238 1.00 0.00 LIG
8712ATOM 6949 H8 LIG 1 -8.473 -5.267 -4.854 1.00 0.00 LIG
8713ATOM 6950 H9 LIG 1 -7.578 -5.812 -3.452 1.00 0.00 LIG
8714ATOM 6951 H10 LIG 1 -6.745 1.248 -4.662 1.00 0.00 LIG
8715ATOM 6952 H11 LIG 1 -8.456 1.128 -4.237 1.00 0.00 LIG
8716ATOM 6953 H12 LIG 1 -6.421 -4.925 -6.144 1.00 0.00 LIG
8717ATOM 6954 H13 LIG 1 -6.521 -6.552 -5.519 1.00 0.00 LIG
8718ATOM 6955 H14 LIG 1 -9.140 1.924 -6.417 1.00 0.00 LIG
8719ATOM 6956 H15 LIG 1 -7.498 1.787 -7.049 1.00 0.00 LIG
8720ATOM 6957 H16 LIG 1 -4.792 -4.291 -4.436 1.00 0.00 LIG
8721ATOM 6958 H17 LIG 1 -4.250 -5.721 -5.294 1.00 0.00 LIG
8722ATOM 6959 H18 LIG 1 -8.008 4.127 -6.513 1.00 0.00 LIG
8723ATOM 6960 H19 LIG 1 -6.708 3.516 -5.499 1.00 0.00 LIG
8724ATOM 6961 H20 LIG 1 -5.229 -7.143 -3.435 1.00 0.00 LIG
8725ATOM 6962 H21 LIG 1 -5.552 -5.677 -2.541 1.00 0.00 LIG
8726ATOM 6963 H22 LIG 1 -8.363 3.145 -3.629 1.00 0.00 LIG
8727ATOM 6964 H23 LIG 1 -9.632 3.797 -4.666 1.00 0.00 LIG
8728ATOM 6965 H24 LIG 1 -2.820 -6.632 -3.491 1.00 0.00 LIG
8729ATOM 6966 H25 LIG 1 -3.446 -6.753 -1.850 1.00 0.00 LIG
8730ATOM 6967 H26 LIG 1 -8.437 5.896 -4.837 1.00 0.00 LIG
8731ATOM 6968 H27 LIG 1 -7.031 5.235 -4.010 1.00 0.00 LIG
8732ATOM 6969 H28 LIG 1 -2.808 -4.178 -3.352 1.00 0.00 LIG
8733ATOM 6970 H29 LIG 1 -1.909 -4.890 -2.021 1.00 0.00 LIG
8734ATOM 6971 H30 LIG 1 -8.174 6.483 -2.328 1.00 0.00 LIG
8735ATOM 6972 H31 LIG 1 -8.521 4.781 -1.989 1.00 0.00 LIG
8736ATOM 6973 H32 LIG 1 -4.017 -4.650 -0.601 1.00 0.00 LIG
8737ATOM 6974 H33 LIG 1 -4.690 -3.673 -1.914 1.00 0.00 LIG
8738ATOM 6975 H34 LIG 1 -3.224 -3.137 -1.085 1.00 0.00 LIG
8739ATOM 6976 H35 LIG 1 -11.362 7.105 -3.596 1.00 0.00 LIG
8740TER
8741REMARK Energy: -62.7983
8742REMARK SimpleFitness: -62.7983
8743REMARK FullFitness: -1962.0027
8744REMARK InterFull: -42.6948
8745REMARK IntraFull: -33.8937
8746REMARK solvFull: -2224.32
8747REMARK surfFull: 338.906
8748REMARK extraFull: 0.0
8749REMARK deltaGcompsolvpol: -2224.32
8750REMARK deltaGcompsolvnonpol: 338.906
8751REMARK deltaGprotsolvpol: -2238.93
8752REMARK deltaGprotsolvnonpol: 342.183
8753REMARK deltaGligsolvpol: -5.2973
8754REMARK deltaGligsolvnonpol: 7.9773
8755REMARK deltaGvdw: -42.6948
8756REMARK deltaGelec: 0.0
8757REMARK deltaG: -7.8752675
8758REMARK Cluster: 16
8759REMARK ClusterRank: 4
8760ATOM 6921 O LIG 1 -10.495 6.624 -4.067 1.00 0.00 LIG
8761ATOM 6922 O1 LIG 1 -10.781 5.516 -2.104 1.00 0.00 LIG
8762ATOM 6923 C LIG 1 -6.979 -2.158 -4.506 1.00 0.00 LIG
8763ATOM 6924 C1 LIG 1 -7.907 -0.977 -4.606 1.00 0.00 LIG
8764ATOM 6925 C2 LIG 1 -7.695 -3.376 -3.971 1.00 0.00 LIG
8765ATOM 6926 C3 LIG 1 -7.122 0.192 -5.153 1.00 0.00 LIG
8766ATOM 6927 C4 LIG 1 -6.821 -4.607 -4.068 1.00 0.00 LIG
8767ATOM 6928 C5 LIG 1 -8.054 1.308 -5.571 1.00 0.00 LIG
8768ATOM 6929 C6 LIG 1 -5.634 -4.505 -3.138 1.00 0.00 LIG
8769ATOM 6930 C7 LIG 1 -7.307 2.457 -6.223 1.00 0.00 LIG
8770ATOM 6931 C8 LIG 1 -4.753 -5.716 -3.303 1.00 0.00 LIG
8771ATOM 6932 C9 LIG 1 -6.441 3.223 -5.239 1.00 0.00 LIG
8772ATOM 6933 C10 LIG 1 -3.544 -5.537 -2.419 1.00 0.00 LIG
8773ATOM 6934 C11 LIG 1 -7.075 4.518 -4.769 1.00 0.00 LIG
8774ATOM 6935 C12 LIG 1 -2.496 -6.580 -2.716 1.00 0.00 LIG
8775ATOM 6936 C13 LIG 1 -8.392 4.355 -4.036 1.00 0.00 LIG
8776ATOM 6937 C14 LIG 1 -2.906 -7.951 -2.247 1.00 0.00 LIG
8777ATOM 6938 C15 LIG 1 -8.606 5.572 -3.151 1.00 0.00 LIG
8778ATOM 6939 C16 LIG 1 -1.684 -8.835 -2.289 1.00 0.00 LIG
8779ATOM 6940 C17 LIG 1 -10.060 5.898 -3.011 1.00 0.00 LIG
8780ATOM 6941 H LIG 1 -6.127 -1.892 -3.876 1.00 0.00 LIG
8781ATOM 6942 H1 LIG 1 -6.601 -2.387 -5.503 1.00 0.00 LIG
8782ATOM 6943 H2 LIG 1 -8.329 -0.731 -3.628 1.00 0.00 LIG
8783ATOM 6944 H3 LIG 1 -8.734 -1.221 -5.277 1.00 0.00 LIG
8784ATOM 6945 H4 LIG 1 -8.602 -3.540 -4.554 1.00 0.00 LIG
8785ATOM 6946 H5 LIG 1 -7.989 -3.210 -2.934 1.00 0.00 LIG
8786ATOM 6947 H6 LIG 1 -6.540 -0.133 -6.013 1.00 0.00 LIG
8787ATOM 6948 H7 LIG 1 -6.408 0.529 -4.399 1.00 0.00 LIG
8788ATOM 6949 H8 LIG 1 -6.475 -4.735 -5.097 1.00 0.00 LIG
8789ATOM 6950 H9 LIG 1 -7.408 -5.492 -3.807 1.00 0.00 LIG
8790ATOM 6951 H10 LIG 1 -8.619 1.657 -4.705 1.00 0.00 LIG
8791ATOM 6952 H11 LIG 1 -8.775 0.910 -6.290 1.00 0.00 LIG
8792ATOM 6953 H12 LIG 1 -5.975 -4.423 -2.102 1.00 0.00 LIG
8793ATOM 6954 H13 LIG 1 -5.041 -3.614 -3.357 1.00 0.00 LIG
8794ATOM 6955 H14 LIG 1 -8.014 3.137 -6.705 1.00 0.00 LIG
8795ATOM 6956 H15 LIG 1 -6.668 2.044 -7.008 1.00 0.00 LIG
8796ATOM 6957 H16 LIG 1 -4.442 -5.808 -4.348 1.00 0.00 LIG
8797ATOM 6958 H17 LIG 1 -5.302 -6.623 -3.036 1.00 0.00 LIG
8798ATOM 6959 H18 LIG 1 -5.504 3.481 -5.739 1.00 0.00 LIG
8799ATOM 6960 H19 LIG 1 -6.180 2.611 -4.376 1.00 0.00 LIG
8800ATOM 6961 H20 LIG 1 -3.837 -5.581 -1.367 1.00 0.00 LIG
8801ATOM 6962 H21 LIG 1 -3.113 -4.548 -2.597 1.00 0.00 LIG
8802ATOM 6963 H22 LIG 1 -7.245 5.163 -5.629 1.00 0.00 LIG
8803ATOM 6964 H23 LIG 1 -6.361 5.030 -4.119 1.00 0.00 LIG
8804ATOM 6965 H24 LIG 1 -1.579 -6.297 -2.198 1.00 0.00 LIG
8805ATOM 6966 H25 LIG 1 -2.279 -6.607 -3.787 1.00 0.00 LIG
8806ATOM 6967 H26 LIG 1 -8.372 3.461 -3.409 1.00 0.00 LIG
8807ATOM 6968 H27 LIG 1 -9.201 4.225 -4.762 1.00 0.00 LIG
8808ATOM 6969 H28 LIG 1 -3.695 -8.364 -2.881 1.00 0.00 LIG
8809ATOM 6970 H29 LIG 1 -3.292 -7.892 -1.227 1.00 0.00 LIG
8810ATOM 6971 H30 LIG 1 -8.087 6.449 -3.544 1.00 0.00 LIG
8811ATOM 6972 H31 LIG 1 -8.202 5.396 -2.150 1.00 0.00 LIG
8812ATOM 6973 H32 LIG 1 -0.856 -8.374 -1.743 1.00 0.00 LIG
8813ATOM 6974 H33 LIG 1 -1.366 -9.005 -3.321 1.00 0.00 LIG
8814ATOM 6975 H34 LIG 1 -1.899 -9.794 -1.820 1.00 0.00 LIG
8815ATOM 6976 H35 LIG 1 -11.454 6.802 -3.971 1.00 0.00 LIG
8816TER
8817REMARK Energy: -61.4482
8818REMARK SimpleFitness: -61.4482
8819REMARK FullFitness: -1960.7435
8820REMARK InterFull: -43.0527
8821REMARK IntraFull: -32.2928
8822REMARK solvFull: -2224.29
8823REMARK surfFull: 338.892
8824REMARK extraFull: 0.0
8825REMARK deltaGcompsolvpol: -2224.29
8826REMARK deltaGcompsolvnonpol: 338.892
8827REMARK deltaGprotsolvpol: -2238.93
8828REMARK deltaGprotsolvnonpol: 342.183
8829REMARK deltaGligsolvpol: -5.31423
8830REMARK deltaGligsolvnonpol: 7.98297
8831REMARK deltaGvdw: -43.0527
8832REMARK deltaGelec: 0.0
8833REMARK deltaG: -7.908112
8834REMARK Cluster: 16
8835REMARK ClusterRank: 5
8836ATOM 6921 O LIG 1 -10.437 6.436 -4.135 1.00 0.00 LIG
8837ATOM 6922 O1 LIG 1 -10.837 5.803 -1.991 1.00 0.00 LIG
8838ATOM 6923 C LIG 1 -6.973 -2.017 -4.384 1.00 0.00 LIG
8839ATOM 6924 C1 LIG 1 -7.922 -0.903 -4.737 1.00 0.00 LIG
8840ATOM 6925 C2 LIG 1 -7.717 -3.293 -4.067 1.00 0.00 LIG
8841ATOM 6926 C3 LIG 1 -7.117 0.288 -5.201 1.00 0.00 LIG
8842ATOM 6927 C4 LIG 1 -6.792 -4.489 -4.131 1.00 0.00 LIG
8843ATOM 6928 C5 LIG 1 -8.025 1.309 -5.853 1.00 0.00 LIG
8844ATOM 6929 C6 LIG 1 -5.710 -4.411 -3.077 1.00 0.00 LIG
8845ATOM 6930 C7 LIG 1 -7.242 2.459 -6.458 1.00 0.00 LIG
8846ATOM 6931 C8 LIG 1 -4.779 -5.587 -3.237 1.00 0.00 LIG
8847ATOM 6932 C9 LIG 1 -6.569 3.349 -5.426 1.00 0.00 LIG
8848ATOM 6933 C10 LIG 1 -3.649 -5.446 -2.246 1.00 0.00 LIG
8849ATOM 6934 C11 LIG 1 -7.429 4.525 -4.999 1.00 0.00 LIG
8850ATOM 6935 C12 LIG 1 -2.550 -6.438 -2.539 1.00 0.00 LIG
8851ATOM 6936 C13 LIG 1 -8.525 4.161 -4.018 1.00 0.00 LIG
8852ATOM 6937 C14 LIG 1 -2.956 -7.860 -2.249 1.00 0.00 LIG
8853ATOM 6938 C15 LIG 1 -8.720 5.289 -3.011 1.00 0.00 LIG
8854ATOM 6939 C16 LIG 1 -1.722 -8.720 -2.367 1.00 0.00 LIG
8855ATOM 6940 C17 LIG 1 -10.128 5.793 -2.985 1.00 0.00 LIG
8856ATOM 6941 H LIG 1 -6.341 -1.714 -3.546 1.00 0.00 LIG
8857ATOM 6942 H1 LIG 1 -6.325 -2.194 -5.236 1.00 0.00 LIG
8858ATOM 6943 H2 LIG 1 -8.539 -0.639 -3.874 1.00 0.00 LIG
8859ATOM 6944 H3 LIG 1 -8.587 -1.233 -5.539 1.00 0.00 LIG
8860ATOM 6945 H4 LIG 1 -8.520 -3.432 -4.794 1.00 0.00 LIG
8861ATOM 6946 H5 LIG 1 -8.170 -3.222 -3.077 1.00 0.00 LIG
8862ATOM 6947 H6 LIG 1 -6.359 -0.038 -5.915 1.00 0.00 LIG
8863ATOM 6948 H7 LIG 1 -6.582 0.717 -4.354 1.00 0.00 LIG
8864ATOM 6949 H8 LIG 1 -6.333 -4.545 -5.122 1.00 0.00 LIG
8865ATOM 6950 H9 LIG 1 -7.371 -5.405 -3.988 1.00 0.00 LIG
8866ATOM 6951 H10 LIG 1 -8.749 1.676 -5.125 1.00 0.00 LIG
8867ATOM 6952 H11 LIG 1 -8.590 0.815 -6.648 1.00 0.00 LIG
8868ATOM 6953 H12 LIG 1 -6.156 -4.411 -2.079 1.00 0.00 LIG
8869ATOM 6954 H13 LIG 1 -5.129 -3.492 -3.175 1.00 0.00 LIG
8870ATOM 6955 H14 LIG 1 -7.899 3.062 -7.090 1.00 0.00 LIG
8871ATOM 6956 H15 LIG 1 -6.471 2.037 -7.107 1.00 0.00 LIG
8872ATOM 6957 H16 LIG 1 -4.380 -5.604 -4.255 1.00 0.00 LIG
8873ATOM 6958 H17 LIG 1 -5.324 -6.521 -3.077 1.00 0.00 LIG
8874ATOM 6959 H18 LIG 1 -5.671 3.762 -5.893 1.00 0.00 LIG
8875ATOM 6960 H19 LIG 1 -6.235 2.789 -4.552 1.00 0.00 LIG
8876ATOM 6961 H20 LIG 1 -4.019 -5.578 -1.226 1.00 0.00 LIG
8877ATOM 6962 H21 LIG 1 -3.236 -4.435 -2.314 1.00 0.00 LIG
8878ATOM 6963 H22 LIG 1 -7.874 4.999 -5.876 1.00 0.00 LIG
8879ATOM 6964 H23 LIG 1 -6.766 5.256 -4.532 1.00 0.00 LIG
8880ATOM 6965 H24 LIG 1 -1.683 -6.186 -1.925 1.00 0.00 LIG
8881ATOM 6966 H25 LIG 1 -2.254 -6.362 -3.586 1.00 0.00 LIG
8882ATOM 6967 H26 LIG 1 -8.230 3.264 -3.473 1.00 0.00 LIG
8883ATOM 6968 H27 LIG 1 -9.442 3.911 -4.561 1.00 0.00 LIG
8884ATOM 6969 H28 LIG 1 -3.718 -8.202 -2.954 1.00 0.00 LIG
8885ATOM 6970 H29 LIG 1 -3.373 -7.933 -1.242 1.00 0.00 LIG
8886ATOM 6971 H30 LIG 1 -8.050 6.135 -3.191 1.00 0.00 LIG
8887ATOM 6972 H31 LIG 1 -8.505 4.913 -2.007 1.00 0.00 LIG
8888ATOM 6973 H32 LIG 1 -0.943 -8.367 -1.686 1.00 0.00 LIG
8889ATOM 6974 H33 LIG 1 -1.328 -8.688 -3.386 1.00 0.00 LIG
8890ATOM 6975 H34 LIG 1 -1.954 -9.753 -2.113 1.00 0.00 LIG
8891ATOM 6976 H35 LIG 1 -11.317 6.858 -4.052 1.00 0.00 LIG
8892TER
8893REMARK Energy: -51.4621
8894REMARK SimpleFitness: -51.4621
8895REMARK FullFitness: -1951.0846
8896REMARK InterFull: -36.2668
8897REMARK IntraFull: -28.8019
8898REMARK solvFull: -2225.01
8899REMARK surfFull: 338.994
8900REMARK extraFull: 0.0
8901REMARK deltaGcompsolvpol: -2225.01
8902REMARK deltaGcompsolvnonpol: 338.994
8903REMARK deltaGprotsolvpol: -2238.93
8904REMARK deltaGprotsolvnonpol: 342.183
8905REMARK deltaGligsolvpol: -5.30588
8906REMARK deltaGligsolvnonpol: 8.13693
8907REMARK deltaGvdw: -36.2668
8908REMARK deltaGelec: 0.0
8909REMARK deltaG: -7.3156557
8910REMARK Cluster: 16
8911REMARK ClusterRank: 6
8912ATOM 6921 O LIG 1 -10.181 5.807 -5.038 1.00 0.00 LIG
8913ATOM 6922 O1 LIG 1 -11.049 4.735 -3.259 1.00 0.00 LIG
8914ATOM 6923 C LIG 1 -6.838 -3.551 -4.508 1.00 0.00 LIG
8915ATOM 6924 C1 LIG 1 -7.481 -2.348 -3.852 1.00 0.00 LIG
8916ATOM 6925 C2 LIG 1 -5.805 -4.183 -3.589 1.00 0.00 LIG
8917ATOM 6926 C3 LIG 1 -7.059 -1.023 -4.466 1.00 0.00 LIG
8918ATOM 6927 C4 LIG 1 -4.598 -3.291 -3.349 1.00 0.00 LIG
8919ATOM 6928 C5 LIG 1 -7.978 -0.700 -5.620 1.00 0.00 LIG
8920ATOM 6929 C6 LIG 1 -3.747 -3.774 -2.190 1.00 0.00 LIG
8921ATOM 6930 C7 LIG 1 -7.867 0.717 -6.170 1.00 0.00 LIG
8922ATOM 6931 C8 LIG 1 -2.940 -5.006 -2.538 1.00 0.00 LIG
8923ATOM 6932 C9 LIG 1 -7.953 1.816 -5.135 1.00 0.00 LIG
8924ATOM 6933 C10 LIG 1 -3.591 -6.266 -2.013 1.00 0.00 LIG
8925ATOM 6934 C11 LIG 1 -8.185 3.141 -5.832 1.00 0.00 LIG
8926ATOM 6935 C12 LIG 1 -2.654 -7.450 -2.081 1.00 0.00 LIG
8927ATOM 6936 C13 LIG 1 -7.811 4.317 -4.947 1.00 0.00 LIG
8928ATOM 6937 C14 LIG 1 -2.270 -7.774 -3.502 1.00 0.00 LIG
8929ATOM 6938 C15 LIG 1 -8.707 4.485 -3.726 1.00 0.00 LIG
8930ATOM 6939 C16 LIG 1 -1.613 -9.125 -3.529 1.00 0.00 LIG
8931ATOM 6940 C17 LIG 1 -10.120 4.906 -4.031 1.00 0.00 LIG
8932ATOM 6941 H LIG 1 -6.404 -3.289 -5.472 1.00 0.00 LIG
8933ATOM 6942 H1 LIG 1 -7.616 -4.296 -4.699 1.00 0.00 LIG
8934ATOM 6943 H2 LIG 1 -7.225 -2.353 -2.793 1.00 0.00 LIG
8935ATOM 6944 H3 LIG 1 -8.568 -2.441 -3.915 1.00 0.00 LIG
8936ATOM 6945 H4 LIG 1 -5.475 -5.127 -4.030 1.00 0.00 LIG
8937ATOM 6946 H5 LIG 1 -6.276 -4.421 -2.632 1.00 0.00 LIG
8938ATOM 6947 H6 LIG 1 -6.016 -1.044 -4.790 1.00 0.00 LIG
8939ATOM 6948 H7 LIG 1 -7.154 -0.259 -3.695 1.00 0.00 LIG
8940ATOM 6949 H8 LIG 1 -4.917 -2.275 -3.113 1.00 0.00 LIG
8941ATOM 6950 H9 LIG 1 -3.994 -3.233 -4.258 1.00 0.00 LIG
8942ATOM 6951 H10 LIG 1 -8.993 -0.872 -5.282 1.00 0.00 LIG
8943ATOM 6952 H11 LIG 1 -7.817 -1.418 -6.425 1.00 0.00 LIG
8944ATOM 6953 H12 LIG 1 -4.367 -3.954 -1.308 1.00 0.00 LIG
8945ATOM 6954 H13 LIG 1 -3.048 -2.972 -1.939 1.00 0.00 LIG
8946ATOM 6955 H14 LIG 1 -8.651 0.861 -6.918 1.00 0.00 LIG
8947ATOM 6956 H15 LIG 1 -6.915 0.843 -6.679 1.00 0.00 LIG
8948ATOM 6957 H16 LIG 1 -1.954 -4.914 -2.075 1.00 0.00 LIG
8949ATOM 6958 H17 LIG 1 -2.797 -5.064 -3.620 1.00 0.00 LIG
8950ATOM 6959 H18 LIG 1 -7.011 1.860 -4.583 1.00 0.00 LIG
8951ATOM 6960 H19 LIG 1 -8.754 1.618 -4.420 1.00 0.00 LIG
8952ATOM 6961 H20 LIG 1 -4.500 -6.486 -2.576 1.00 0.00 LIG
8953ATOM 6962 H21 LIG 1 -3.881 -6.109 -0.973 1.00 0.00 LIG
8954ATOM 6963 H22 LIG 1 -9.227 3.215 -6.152 1.00 0.00 LIG
8955ATOM 6964 H23 LIG 1 -7.567 3.180 -6.733 1.00 0.00 LIG
8956ATOM 6965 H24 LIG 1 -3.151 -8.315 -1.633 1.00 0.00 LIG
8957ATOM 6966 H25 LIG 1 -1.750 -7.254 -1.499 1.00 0.00 LIG
8958ATOM 6967 H26 LIG 1 -7.820 5.225 -5.550 1.00 0.00 LIG
8959ATOM 6968 H27 LIG 1 -6.781 4.180 -4.606 1.00 0.00 LIG
8960ATOM 6969 H28 LIG 1 -1.584 -7.029 -3.907 1.00 0.00 LIG
8961ATOM 6970 H29 LIG 1 -3.160 -7.780 -4.129 1.00 0.00 LIG
8962ATOM 6971 H30 LIG 1 -8.280 5.248 -3.069 1.00 0.00 LIG
8963ATOM 6972 H31 LIG 1 -8.754 3.547 -3.170 1.00 0.00 LIG
8964ATOM 6973 H32 LIG 1 -2.248 -9.861 -3.040 1.00 0.00 LIG
8965ATOM 6974 H33 LIG 1 -0.657 -9.095 -3.001 1.00 0.00 LIG
8966ATOM 6975 H34 LIG 1 -1.444 -9.443 -4.560 1.00 0.00 LIG
8967ATOM 6976 H35 LIG 1 -11.085 6.181 -5.088 1.00 0.00 LIG
8968TER
8969REMARK Energy: -51.4623
8970REMARK SimpleFitness: -51.4623
8971REMARK FullFitness: -1951.0831
8972REMARK InterFull: -36.2667
8973REMARK IntraFull: -28.8005
8974REMARK solvFull: -2225.01
8975REMARK surfFull: 338.994
8976REMARK extraFull: 0.0
8977REMARK deltaGcompsolvpol: -2225.01
8978REMARK deltaGcompsolvnonpol: 338.994
8979REMARK deltaGprotsolvpol: -2238.93
8980REMARK deltaGprotsolvnonpol: 342.183
8981REMARK deltaGligsolvpol: -5.30548
8982REMARK deltaGligsolvnonpol: 8.1368
8983REMARK deltaGvdw: -36.2667
8984REMARK deltaGelec: 0.0
8985REMARK deltaG: -7.315658
8986REMARK Cluster: 16
8987REMARK ClusterRank: 7
8988ATOM 6921 O LIG 1 -10.181 5.811 -5.033 1.00 0.00 LIG
8989ATOM 6922 O1 LIG 1 -11.050 4.735 -3.257 1.00 0.00 LIG
8990ATOM 6923 C LIG 1 -6.840 -3.549 -4.509 1.00 0.00 LIG
8991ATOM 6924 C1 LIG 1 -7.482 -2.345 -3.853 1.00 0.00 LIG
8992ATOM 6925 C2 LIG 1 -5.807 -4.182 -3.589 1.00 0.00 LIG
8993ATOM 6926 C3 LIG 1 -7.059 -1.021 -4.468 1.00 0.00 LIG
8994ATOM 6927 C4 LIG 1 -4.599 -3.290 -3.350 1.00 0.00 LIG
8995ATOM 6928 C5 LIG 1 -7.978 -0.697 -5.622 1.00 0.00 LIG
8996ATOM 6929 C6 LIG 1 -3.749 -3.773 -2.191 1.00 0.00 LIG
8997ATOM 6930 C7 LIG 1 -7.866 0.720 -6.171 1.00 0.00 LIG
8998ATOM 6931 C8 LIG 1 -2.941 -5.004 -2.539 1.00 0.00 LIG
8999ATOM 6932 C9 LIG 1 -7.953 1.819 -5.136 1.00 0.00 LIG
9000ATOM 6933 C10 LIG 1 -3.591 -6.264 -2.013 1.00 0.00 LIG
9001ATOM 6934 C11 LIG 1 -8.186 3.144 -5.831 1.00 0.00 LIG
9002ATOM 6935 C12 LIG 1 -2.654 -7.449 -2.081 1.00 0.00 LIG
9003ATOM 6936 C13 LIG 1 -7.812 4.319 -4.946 1.00 0.00 LIG
9004ATOM 6937 C14 LIG 1 -2.272 -7.773 -3.502 1.00 0.00 LIG
9005ATOM 6938 C15 LIG 1 -8.707 4.486 -3.724 1.00 0.00 LIG
9006ATOM 6939 C16 LIG 1 -1.613 -9.123 -3.528 1.00 0.00 LIG
9007ATOM 6940 C17 LIG 1 -10.120 4.907 -4.028 1.00 0.00 LIG
9008ATOM 6941 H LIG 1 -6.405 -3.288 -5.473 1.00 0.00 LIG
9009ATOM 6942 H1 LIG 1 -7.618 -4.293 -4.699 1.00 0.00 LIG
9010ATOM 6943 H2 LIG 1 -7.226 -2.350 -2.795 1.00 0.00 LIG
9011ATOM 6944 H3 LIG 1 -8.569 -2.438 -3.917 1.00 0.00 LIG
9012ATOM 6945 H4 LIG 1 -5.478 -5.126 -4.029 1.00 0.00 LIG
9013ATOM 6946 H5 LIG 1 -6.279 -4.418 -2.631 1.00 0.00 LIG
9014ATOM 6947 H6 LIG 1 -6.016 -1.043 -4.793 1.00 0.00 LIG
9015ATOM 6948 H7 LIG 1 -7.153 -0.257 -3.697 1.00 0.00 LIG
9016ATOM 6949 H8 LIG 1 -4.918 -2.274 -3.114 1.00 0.00 LIG
9017ATOM 6950 H9 LIG 1 -3.995 -3.233 -4.259 1.00 0.00 LIG
9018ATOM 6951 H10 LIG 1 -8.993 -0.869 -5.284 1.00 0.00 LIG
9019ATOM 6952 H11 LIG 1 -7.816 -1.415 -6.427 1.00 0.00 LIG
9020ATOM 6953 H12 LIG 1 -4.369 -3.953 -1.309 1.00 0.00 LIG
9021ATOM 6954 H13 LIG 1 -3.049 -2.971 -1.940 1.00 0.00 LIG
9022ATOM 6955 H14 LIG 1 -8.650 0.864 -6.920 1.00 0.00 LIG
9023ATOM 6956 H15 LIG 1 -6.915 0.846 -6.680 1.00 0.00 LIG
9024ATOM 6957 H16 LIG 1 -1.955 -4.913 -2.077 1.00 0.00 LIG
9025ATOM 6958 H17 LIG 1 -2.798 -5.063 -3.621 1.00 0.00 LIG
9026ATOM 6959 H18 LIG 1 -7.012 1.862 -4.583 1.00 0.00 LIG
9027ATOM 6960 H19 LIG 1 -8.755 1.620 -4.421 1.00 0.00 LIG
9028ATOM 6961 H20 LIG 1 -4.500 -6.485 -2.576 1.00 0.00 LIG
9029ATOM 6962 H21 LIG 1 -3.882 -6.107 -0.973 1.00 0.00 LIG
9030ATOM 6963 H22 LIG 1 -9.228 3.218 -6.152 1.00 0.00 LIG
9031ATOM 6964 H23 LIG 1 -7.568 3.184 -6.732 1.00 0.00 LIG
9032ATOM 6965 H24 LIG 1 -3.150 -8.313 -1.632 1.00 0.00 LIG
9033ATOM 6966 H25 LIG 1 -1.750 -7.252 -1.500 1.00 0.00 LIG
9034ATOM 6967 H26 LIG 1 -7.821 5.228 -5.549 1.00 0.00 LIG
9035ATOM 6968 H27 LIG 1 -6.782 4.182 -4.605 1.00 0.00 LIG
9036ATOM 6969 H28 LIG 1 -1.587 -7.028 -3.908 1.00 0.00 LIG
9037ATOM 6970 H29 LIG 1 -3.163 -7.781 -4.127 1.00 0.00 LIG
9038ATOM 6971 H30 LIG 1 -8.280 5.248 -3.067 1.00 0.00 LIG
9039ATOM 6972 H31 LIG 1 -8.755 3.548 -3.170 1.00 0.00 LIG
9040ATOM 6973 H32 LIG 1 -2.246 -9.860 -3.038 1.00 0.00 LIG
9041ATOM 6974 H33 LIG 1 -0.656 -9.092 -3.001 1.00 0.00 LIG
9042ATOM 6975 H34 LIG 1 -1.445 -9.442 -4.560 1.00 0.00 LIG
9043ATOM 6976 H35 LIG 1 -11.085 6.186 -5.082 1.00 0.00 LIG
9044TER
9045REMARK Energy: -64.9544
9046REMARK SimpleFitness: -64.9544
9047REMARK FullFitness: -1963.8575
9048REMARK InterFull: -42.4811
9049REMARK IntraFull: -35.4153
9050REMARK solvFull: -2225.77
9051REMARK surfFull: 339.809
9052REMARK extraFull: 0.0
9053REMARK deltaGcompsolvpol: -2225.77
9054REMARK deltaGcompsolvnonpol: 339.809
9055REMARK deltaGprotsolvpol: -2238.93
9056REMARK deltaGprotsolvnonpol: 342.183
9057REMARK deltaGligsolvpol: -5.23381
9058REMARK deltaGligsolvnonpol: 8.14689
9059REMARK deltaGvdw: -42.4811
9060REMARK deltaGelec: 0.0
9061REMARK deltaG: -7.8782945
9062REMARK Cluster: 17
9063REMARK ClusterRank: 0
9064ATOM 6921 O LIG 1 -9.948 -6.347 -7.133 1.00 0.00 LIG
9065ATOM 6922 O1 LIG 1 -8.763 -4.466 -7.553 1.00 0.00 LIG
9066ATOM 6923 C LIG 1 -3.400 -7.005 -2.286 1.00 0.00 LIG
9067ATOM 6924 C1 LIG 1 -2.934 -5.598 -2.609 1.00 0.00 LIG
9068ATOM 6925 C2 LIG 1 -2.558 -8.061 -2.973 1.00 0.00 LIG
9069ATOM 6926 C3 LIG 1 -3.735 -4.560 -1.844 1.00 0.00 LIG
9070ATOM 6927 C4 LIG 1 -1.143 -8.138 -2.426 1.00 0.00 LIG
9071ATOM 6928 C5 LIG 1 -5.141 -4.374 -2.383 1.00 0.00 LIG
9072ATOM 6929 C6 LIG 1 -0.721 -9.589 -2.399 1.00 0.00 LIG
9073ATOM 6930 C7 LIG 1 -5.137 -3.542 -3.647 1.00 0.00 LIG
9074ATOM 6931 C8 LIG 1 0.700 -9.775 -1.914 1.00 0.00 LIG
9075ATOM 6932 C9 LIG 1 -6.552 -3.186 -4.075 1.00 0.00 LIG
9076ATOM 6933 C10 LIG 1 0.988 -11.246 -1.643 1.00 0.00 LIG
9077ATOM 6934 C11 LIG 1 -7.410 -4.381 -4.454 1.00 0.00 LIG
9078ATOM 6935 C12 LIG 1 1.314 -12.046 -2.886 1.00 0.00 LIG
9079ATOM 6936 C13 LIG 1 -6.822 -5.165 -5.615 1.00 0.00 LIG
9080ATOM 6937 C14 LIG 1 2.804 -12.015 -3.148 1.00 0.00 LIG
9081ATOM 6938 C15 LIG 1 -7.826 -6.187 -6.120 1.00 0.00 LIG
9082ATOM 6939 C16 LIG 1 3.128 -12.862 -4.357 1.00 0.00 LIG
9083ATOM 6940 C17 LIG 1 -8.887 -5.526 -6.958 1.00 0.00 LIG
9084ATOM 6941 H LIG 1 -4.438 -7.130 -2.605 1.00 0.00 LIG
9085ATOM 6942 H1 LIG 1 -3.377 -7.165 -1.205 1.00 0.00 LIG
9086ATOM 6943 H2 LIG 1 -2.994 -5.423 -3.686 1.00 0.00 LIG
9087ATOM 6944 H3 LIG 1 -1.887 -5.494 -2.320 1.00 0.00 LIG
9088ATOM 6945 H4 LIG 1 -2.527 -7.877 -4.050 1.00 0.00 LIG
9089ATOM 6946 H5 LIG 1 -3.050 -9.025 -2.826 1.00 0.00 LIG
9090ATOM 6947 H6 LIG 1 -3.210 -3.601 -1.874 1.00 0.00 LIG
9091ATOM 6948 H7 LIG 1 -3.797 -4.866 -0.798 1.00 0.00 LIG
9092ATOM 6949 H8 LIG 1 -1.102 -7.734 -1.411 1.00 0.00 LIG
9093ATOM 6950 H9 LIG 1 -0.462 -7.552 -3.049 1.00 0.00 LIG
9094ATOM 6951 H10 LIG 1 -5.742 -3.860 -1.629 1.00 0.00 LIG
9095ATOM 6952 H11 LIG 1 -5.613 -5.341 -2.565 1.00 0.00 LIG
9096ATOM 6953 H12 LIG 1 -0.858 -10.044 -3.384 1.00 0.00 LIG
9097ATOM 6954 H13 LIG 1 -1.386 -10.101 -1.706 1.00 0.00 LIG
9098ATOM 6955 H14 LIG 1 -4.607 -4.066 -4.446 1.00 0.00 LIG
9099ATOM 6956 H15 LIG 1 -4.588 -2.616 -3.459 1.00 0.00 LIG
9100ATOM 6957 H16 LIG 1 0.815 -9.211 -0.985 1.00 0.00 LIG
9101ATOM 6958 H17 LIG 1 1.408 -9.367 -2.636 1.00 0.00 LIG
9102ATOM 6959 H18 LIG 1 -6.502 -2.506 -4.928 1.00 0.00 LIG
9103ATOM 6960 H19 LIG 1 -7.045 -2.642 -3.264 1.00 0.00 LIG
9104ATOM 6961 H20 LIG 1 0.113 -11.701 -1.177 1.00 0.00 LIG
9105ATOM 6962 H21 LIG 1 1.816 -11.332 -0.935 1.00 0.00 LIG
9106ATOM 6963 H22 LIG 1 -8.402 -4.013 -4.728 1.00 0.00 LIG
9107ATOM 6964 H23 LIG 1 -7.552 -5.044 -3.596 1.00 0.00 LIG
9108ATOM 6965 H24 LIG 1 0.757 -11.678 -3.750 1.00 0.00 LIG
9109ATOM 6966 H25 LIG 1 1.017 -13.086 -2.726 1.00 0.00 LIG
9110ATOM 6967 H26 LIG 1 -5.926 -5.693 -5.277 1.00 0.00 LIG
9111ATOM 6968 H27 LIG 1 -6.516 -4.481 -6.413 1.00 0.00 LIG
9112ATOM 6969 H28 LIG 1 3.339 -12.401 -2.277 1.00 0.00 LIG
9113ATOM 6970 H29 LIG 1 3.141 -10.989 -3.308 1.00 0.00 LIG
9114ATOM 6971 H30 LIG 1 -8.294 -6.688 -5.267 1.00 0.00 LIG
9115ATOM 6972 H31 LIG 1 -7.322 -6.931 -6.743 1.00 0.00 LIG
9116ATOM 6973 H32 LIG 1 2.614 -12.481 -5.243 1.00 0.00 LIG
9117ATOM 6974 H33 LIG 1 2.812 -13.896 -4.193 1.00 0.00 LIG
9118ATOM 6975 H34 LIG 1 4.204 -12.854 -4.551 1.00 0.00 LIG
9119ATOM 6976 H35 LIG 1 -10.590 -5.932 -7.746 1.00 0.00 LIG
9120TER
9121REMARK Energy: -63.2188
9122REMARK SimpleFitness: -63.2188
9123REMARK FullFitness: -1963.206
9124REMARK InterFull: -42.6674
9125REMARK IntraFull: -32.3586
9126REMARK solvFull: -2227.97
9127REMARK surfFull: 339.79
9128REMARK extraFull: 0.0
9129REMARK deltaGcompsolvpol: -2227.97
9130REMARK deltaGcompsolvnonpol: 339.79
9131REMARK deltaGprotsolvpol: -2238.93
9132REMARK deltaGprotsolvnonpol: 342.183
9133REMARK deltaGligsolvpol: -5.19107
9134REMARK deltaGligsolvnonpol: 8.16094
9135REMARK deltaGvdw: -42.6674
9136REMARK deltaGelec: 0.0
9137REMARK deltaG: -8.036296
9138REMARK Cluster: 17
9139REMARK ClusterRank: 1
9140ATOM 6921 O LIG 1 -8.582 -5.744 -8.876 1.00 0.00 LIG
9141ATOM 6922 O1 LIG 1 -9.617 -5.608 -6.871 1.00 0.00 LIG
9142ATOM 6923 C LIG 1 -2.789 -6.605 -2.576 1.00 0.00 LIG
9143ATOM 6924 C1 LIG 1 -3.877 -5.776 -3.207 1.00 0.00 LIG
9144ATOM 6925 C2 LIG 1 -2.661 -7.882 -3.373 1.00 0.00 LIG
9145ATOM 6926 C3 LIG 1 -4.086 -4.488 -2.442 1.00 0.00 LIG
9146ATOM 6927 C4 LIG 1 -1.284 -8.488 -3.280 1.00 0.00 LIG
9147ATOM 6928 C5 LIG 1 -4.929 -3.507 -3.240 1.00 0.00 LIG
9148ATOM 6929 C6 LIG 1 -0.907 -8.860 -1.867 1.00 0.00 LIG
9149ATOM 6930 C7 LIG 1 -6.423 -3.606 -2.960 1.00 0.00 LIG
9150ATOM 6931 C8 LIG 1 0.513 -9.377 -1.838 1.00 0.00 LIG
9151ATOM 6932 C9 LIG 1 -7.124 -4.852 -3.480 1.00 0.00 LIG
9152ATOM 6933 C10 LIG 1 0.607 -10.858 -2.147 1.00 0.00 LIG
9153ATOM 6934 C11 LIG 1 -6.976 -5.097 -4.973 1.00 0.00 LIG
9154ATOM 6935 C12 LIG 1 2.064 -11.246 -2.312 1.00 0.00 LIG
9155ATOM 6936 C13 LIG 1 -7.588 -3.977 -5.793 1.00 0.00 LIG
9156ATOM 6937 C14 LIG 1 2.278 -12.710 -2.008 1.00 0.00 LIG
9157ATOM 6938 C15 LIG 1 -7.587 -4.337 -7.270 1.00 0.00 LIG
9158ATOM 6939 C16 LIG 1 2.650 -12.858 -0.554 1.00 0.00 LIG
9159ATOM 6940 C17 LIG 1 -8.677 -5.322 -7.594 1.00 0.00 LIG
9160ATOM 6941 H LIG 1 -3.033 -6.827 -1.534 1.00 0.00 LIG
9161ATOM 6942 H1 LIG 1 -1.850 -6.047 -2.589 1.00 0.00 LIG
9162ATOM 6943 H2 LIG 1 -4.797 -6.363 -3.237 1.00 0.00 LIG
9163ATOM 6944 H3 LIG 1 -3.602 -5.549 -4.241 1.00 0.00 LIG
9164ATOM 6945 H4 LIG 1 -2.853 -7.666 -4.427 1.00 0.00 LIG
9165ATOM 6946 H5 LIG 1 -3.415 -8.600 -3.042 1.00 0.00 LIG
9166ATOM 6947 H6 LIG 1 -3.106 -4.037 -2.264 1.00 0.00 LIG
9167ATOM 6948 H7 LIG 1 -4.535 -4.685 -1.465 1.00 0.00 LIG
9168ATOM 6949 H8 LIG 1 -0.553 -7.779 -3.677 1.00 0.00 LIG
9169ATOM 6950 H9 LIG 1 -1.253 -9.379 -3.913 1.00 0.00 LIG
9170ATOM 6951 H10 LIG 1 -4.719 -3.605 -4.307 1.00 0.00 LIG
9171ATOM 6952 H11 LIG 1 -4.617 -2.500 -2.952 1.00 0.00 LIG
9172ATOM 6953 H12 LIG 1 -1.602 -9.605 -1.472 1.00 0.00 LIG
9173ATOM 6954 H13 LIG 1 -0.958 -7.979 -1.223 1.00 0.00 LIG
9174ATOM 6955 H14 LIG 1 -6.911 -2.724 -3.383 1.00 0.00 LIG
9175ATOM 6956 H15 LIG 1 -6.579 -3.553 -1.879 1.00 0.00 LIG
9176ATOM 6957 H16 LIG 1 0.910 -9.207 -0.839 1.00 0.00 LIG
9177ATOM 6958 H17 LIG 1 1.127 -8.809 -2.538 1.00 0.00 LIG
9178ATOM 6959 H18 LIG 1 -8.185 -4.762 -3.247 1.00 0.00 LIG
9179ATOM 6960 H19 LIG 1 -6.767 -5.729 -2.937 1.00 0.00 LIG
9180ATOM 6961 H20 LIG 1 0.058 -11.101 -3.060 1.00 0.00 LIG
9181ATOM 6962 H21 LIG 1 0.154 -11.432 -1.337 1.00 0.00 LIG
9182ATOM 6963 H22 LIG 1 -7.474 -6.039 -5.215 1.00 0.00 LIG
9183ATOM 6964 H23 LIG 1 -5.925 -5.220 -5.247 1.00 0.00 LIG
9184ATOM 6965 H24 LIG 1 2.700 -10.633 -1.668 1.00 0.00 LIG
9185ATOM 6966 H25 LIG 1 2.366 -11.055 -3.341 1.00 0.00 LIG
9186ATOM 6967 H26 LIG 1 -7.001 -3.066 -5.656 1.00 0.00 LIG
9187ATOM 6968 H27 LIG 1 -8.599 -3.767 -5.436 1.00 0.00 LIG
9188ATOM 6969 H28 LIG 1 3.098 -13.096 -2.620 1.00 0.00 LIG
9189ATOM 6970 H29 LIG 1 1.379 -13.289 -2.237 1.00 0.00 LIG
9190ATOM 6971 H30 LIG 1 -6.618 -4.763 -7.547 1.00 0.00 LIG
9191ATOM 6972 H31 LIG 1 -7.772 -3.437 -7.862 1.00 0.00 LIG
9192ATOM 6973 H32 LIG 1 3.578 -12.321 -0.344 1.00 0.00 LIG
9193ATOM 6974 H33 LIG 1 2.799 -13.908 -0.300 1.00 0.00 LIG
9194ATOM 6975 H34 LIG 1 1.871 -12.441 0.085 1.00 0.00 LIG
9195ATOM 6976 H35 LIG 1 -9.372 -6.285 -9.086 1.00 0.00 LIG
9196TER
9197REMARK Energy: -62.7685
9198REMARK SimpleFitness: -62.7685
9199REMARK FullFitness: -1962.4989
9200REMARK InterFull: -41.3742
9201REMARK IntraFull: -33.5018
9202REMARK solvFull: -2227.45
9203REMARK surfFull: 339.827
9204REMARK extraFull: 0.0
9205REMARK deltaGcompsolvpol: -2227.45
9206REMARK deltaGcompsolvnonpol: 339.827
9207REMARK deltaGprotsolvpol: -2238.93
9208REMARK deltaGprotsolvnonpol: 342.183
9209REMARK deltaGligsolvpol: -5.20854
9210REMARK deltaGligsolvnonpol: 8.19567
9211REMARK deltaGvdw: -41.3742
9212REMARK deltaGelec: 0.0
9213REMARK deltaG: -7.8808517
9214REMARK Cluster: 17
9215REMARK ClusterRank: 2
9216ATOM 6921 O LIG 1 -8.737 -6.682 -8.491 1.00 0.00 LIG
9217ATOM 6922 O1 LIG 1 -9.794 -5.904 -6.649 1.00 0.00 LIG
9218ATOM 6923 C LIG 1 -3.147 -6.896 -2.069 1.00 0.00 LIG
9219ATOM 6924 C1 LIG 1 -3.640 -6.030 -3.201 1.00 0.00 LIG
9220ATOM 6925 C2 LIG 1 -2.924 -8.322 -2.530 1.00 0.00 LIG
9221ATOM 6926 C3 LIG 1 -3.893 -4.639 -2.662 1.00 0.00 LIG
9222ATOM 6927 C4 LIG 1 -1.491 -8.587 -2.944 1.00 0.00 LIG
9223ATOM 6928 C5 LIG 1 -4.532 -3.754 -3.713 1.00 0.00 LIG
9224ATOM 6929 C6 LIG 1 -0.600 -8.593 -1.718 1.00 0.00 LIG
9225ATOM 6930 C7 LIG 1 -6.003 -3.488 -3.423 1.00 0.00 LIG
9226ATOM 6931 C8 LIG 1 0.779 -9.118 -2.018 1.00 0.00 LIG
9227ATOM 6932 C9 LIG 1 -6.913 -4.699 -3.576 1.00 0.00 LIG
9228ATOM 6933 C10 LIG 1 0.841 -10.631 -1.966 1.00 0.00 LIG
9229ATOM 6934 C11 LIG 1 -6.968 -5.263 -4.987 1.00 0.00 LIG
9230ATOM 6935 C12 LIG 1 2.246 -11.114 -2.268 1.00 0.00 LIG
9231ATOM 6936 C13 LIG 1 -7.578 -4.277 -5.967 1.00 0.00 LIG
9232ATOM 6937 C14 LIG 1 2.377 -12.597 -2.004 1.00 0.00 LIG
9233ATOM 6938 C15 LIG 1 -7.696 -4.904 -7.344 1.00 0.00 LIG
9234ATOM 6939 C16 LIG 1 2.686 -12.832 -0.547 1.00 0.00 LIG
9235ATOM 6940 C17 LIG 1 -8.829 -5.892 -7.396 1.00 0.00 LIG
9236ATOM 6941 H LIG 1 -3.903 -6.896 -1.281 1.00 0.00 LIG
9237ATOM 6942 H1 LIG 1 -2.242 -6.456 -1.649 1.00 0.00 LIG
9238ATOM 6943 H2 LIG 1 -4.560 -6.453 -3.611 1.00 0.00 LIG
9239ATOM 6944 H3 LIG 1 -2.903 -5.997 -4.008 1.00 0.00 LIG
9240ATOM 6945 H4 LIG 1 -3.595 -8.547 -3.360 1.00 0.00 LIG
9241ATOM 6946 H5 LIG 1 -3.180 -9.003 -1.713 1.00 0.00 LIG
9242ATOM 6947 H6 LIG 1 -2.933 -4.208 -2.363 1.00 0.00 LIG
9243ATOM 6948 H7 LIG 1 -4.519 -4.685 -1.767 1.00 0.00 LIG
9244ATOM 6949 H8 LIG 1 -1.148 -7.835 -3.659 1.00 0.00 LIG
9245ATOM 6950 H9 LIG 1 -1.441 -9.561 -3.437 1.00 0.00 LIG
9246ATOM 6951 H10 LIG 1 -4.391 -4.177 -4.711 1.00 0.00 LIG
9247ATOM 6952 H11 LIG 1 -4.017 -2.790 -3.700 1.00 0.00 LIG
9248ATOM 6953 H12 LIG 1 -1.053 -9.205 -0.943 1.00 0.00 LIG
9249ATOM 6954 H13 LIG 1 -0.509 -7.579 -1.325 1.00 0.00 LIG
9250ATOM 6955 H14 LIG 1 -6.351 -2.680 -4.070 1.00 0.00 LIG
9251ATOM 6956 H15 LIG 1 -6.093 -3.123 -2.397 1.00 0.00 LIG
9252ATOM 6957 H16 LIG 1 1.472 -8.707 -1.284 1.00 0.00 LIG
9253ATOM 6958 H17 LIG 1 1.098 -8.750 -2.990 1.00 0.00 LIG
9254ATOM 6959 H18 LIG 1 -7.924 -4.414 -3.274 1.00 0.00 LIG
9255ATOM 6960 H19 LIG 1 -6.593 -5.488 -2.892 1.00 0.00 LIG
9256ATOM 6961 H20 LIG 1 0.136 -11.070 -2.676 1.00 0.00 LIG
9257ATOM 6962 H21 LIG 1 0.553 -10.967 -0.971 1.00 0.00 LIG
9258ATOM 6963 H22 LIG 1 -7.570 -6.174 -4.967 1.00 0.00 LIG
9259ATOM 6964 H23 LIG 1 -5.972 -5.553 -5.328 1.00 0.00 LIG
9260ATOM 6965 H24 LIG 1 2.978 -10.559 -1.677 1.00 0.00 LIG
9261ATOM 6966 H25 LIG 1 2.470 -10.931 -3.317 1.00 0.00 LIG
9262ATOM 6967 H26 LIG 1 -6.937 -3.396 -6.045 1.00 0.00 LIG
9263ATOM 6968 H27 LIG 1 -8.551 -3.940 -5.598 1.00 0.00 LIG
9264ATOM 6969 H28 LIG 1 3.195 -13.000 -2.606 1.00 0.00 LIG
9265ATOM 6970 H29 LIG 1 1.460 -13.119 -2.289 1.00 0.00 LIG
9266ATOM 6971 H30 LIG 1 -6.759 -5.412 -7.592 1.00 0.00 LIG
9267ATOM 6972 H31 LIG 1 -7.893 -4.129 -8.090 1.00 0.00 LIG
9268ATOM 6973 H32 LIG 1 3.615 -12.326 -0.270 1.00 0.00 LIG
9269ATOM 6974 H33 LIG 1 2.807 -13.898 -0.350 1.00 0.00 LIG
9270ATOM 6975 H34 LIG 1 1.889 -12.441 0.085 1.00 0.00 LIG
9271ATOM 6976 H35 LIG 1 -9.535 -7.250 -8.535 1.00 0.00 LIG
9272TER
9273REMARK Energy: -56.2013
9274REMARK SimpleFitness: -56.2013
9275REMARK FullFitness: -1955.3066
9276REMARK InterFull: -39.3509
9277REMARK IntraFull: -29.5098
9278REMARK solvFull: -2226.05
9279REMARK surfFull: 339.604
9280REMARK extraFull: 0.0
9281REMARK deltaGcompsolvpol: -2226.05
9282REMARK deltaGcompsolvnonpol: 339.604
9283REMARK deltaGprotsolvpol: -2238.93
9284REMARK deltaGprotsolvnonpol: 342.183
9285REMARK deltaGligsolvpol: -5.30231
9286REMARK deltaGligsolvnonpol: 8.13772
9287REMARK deltaGvdw: -39.3509
9288REMARK deltaGelec: 0.0
9289REMARK deltaG: -7.6136475
9290REMARK Cluster: 17
9291REMARK ClusterRank: 3
9292ATOM 6921 O LIG 1 -8.315 -7.223 -7.886 1.00 0.00 LIG
9293ATOM 6922 O1 LIG 1 -9.888 -5.885 -6.953 1.00 0.00 LIG
9294ATOM 6923 C LIG 1 -1.878 -7.046 -2.320 1.00 0.00 LIG
9295ATOM 6924 C1 LIG 1 -3.354 -6.968 -1.994 1.00 0.00 LIG
9296ATOM 6925 C2 LIG 1 -1.580 -8.019 -3.433 1.00 0.00 LIG
9297ATOM 6926 C3 LIG 1 -3.757 -5.503 -1.994 1.00 0.00 LIG
9298ATOM 6927 C4 LIG 1 -1.425 -9.423 -2.909 1.00 0.00 LIG
9299ATOM 6928 C5 LIG 1 -4.186 -5.074 -3.379 1.00 0.00 LIG
9300ATOM 6929 C6 LIG 1 -0.069 -9.642 -2.260 1.00 0.00 LIG
9301ATOM 6930 C7 LIG 1 -5.668 -5.344 -3.557 1.00 0.00 LIG
9302ATOM 6931 C8 LIG 1 0.284 -11.112 -2.365 1.00 0.00 LIG
9303ATOM 6932 C9 LIG 1 -6.061 -4.960 -4.957 1.00 0.00 LIG
9304ATOM 6933 C10 LIG 1 1.762 -11.337 -2.130 1.00 0.00 LIG
9305ATOM 6934 C11 LIG 1 -7.528 -4.603 -5.015 1.00 0.00 LIG
9306ATOM 6935 C12 LIG 1 2.096 -12.819 -2.107 1.00 0.00 LIG
9307ATOM 6936 C13 LIG 1 -7.849 -3.986 -6.365 1.00 0.00 LIG
9308ATOM 6937 C14 LIG 1 1.933 -13.505 -3.457 1.00 0.00 LIG
9309ATOM 6938 C15 LIG 1 -7.719 -4.969 -7.517 1.00 0.00 LIG
9310ATOM 6939 C16 LIG 1 3.044 -13.129 -4.414 1.00 0.00 LIG
9311ATOM 6940 C17 LIG 1 -8.761 -6.047 -7.385 1.00 0.00 LIG
9312ATOM 6941 H LIG 1 -1.305 -7.289 -1.422 1.00 0.00 LIG
9313ATOM 6942 H1 LIG 1 -1.556 -6.062 -2.647 1.00 0.00 LIG
9314ATOM 6943 H2 LIG 1 -3.519 -7.390 -1.000 1.00 0.00 LIG
9315ATOM 6944 H3 LIG 1 -3.951 -7.543 -2.708 1.00 0.00 LIG
9316ATOM 6945 H4 LIG 1 -0.655 -7.721 -3.933 1.00 0.00 LIG
9317ATOM 6946 H5 LIG 1 -2.382 -7.987 -4.174 1.00 0.00 LIG
9318ATOM 6947 H6 LIG 1 -2.919 -4.891 -1.649 1.00 0.00 LIG
9319ATOM 6948 H7 LIG 1 -4.578 -5.326 -1.301 1.00 0.00 LIG
9320ATOM 6949 H8 LIG 1 -1.537 -10.111 -3.752 1.00 0.00 LIG
9321ATOM 6950 H9 LIG 1 -2.216 -9.648 -2.190 1.00 0.00 LIG
9322ATOM 6951 H10 LIG 1 -3.608 -5.595 -4.151 1.00 0.00 LIG
9323ATOM 6952 H11 LIG 1 -4.002 -4.001 -3.497 1.00 0.00 LIG
9324ATOM 6953 H12 LIG 1 -0.092 -9.336 -1.211 1.00 0.00 LIG
9325ATOM 6954 H13 LIG 1 0.696 -9.039 -2.757 1.00 0.00 LIG
9326ATOM 6955 H14 LIG 1 -6.244 -4.754 -2.836 1.00 0.00 LIG
9327ATOM 6956 H15 LIG 1 -5.898 -6.401 -3.385 1.00 0.00 LIG
9328ATOM 6957 H16 LIG 1 0.002 -11.482 -3.354 1.00 0.00 LIG
9329ATOM 6958 H17 LIG 1 -0.291 -11.677 -1.629 1.00 0.00 LIG
9330ATOM 6959 H18 LIG 1 -5.828 -5.784 -5.637 1.00 0.00 LIG
9331ATOM 6960 H19 LIG 1 -5.477 -4.093 -5.270 1.00 0.00 LIG
9332ATOM 6961 H20 LIG 1 2.027 -10.904 -1.165 1.00 0.00 LIG
9333ATOM 6962 H21 LIG 1 2.347 -10.816 -2.892 1.00 0.00 LIG
9334ATOM 6963 H22 LIG 1 -7.751 -3.873 -4.230 1.00 0.00 LIG
9335ATOM 6964 H23 LIG 1 -8.147 -5.484 -4.819 1.00 0.00 LIG
9336ATOM 6965 H24 LIG 1 1.450 -13.311 -1.374 1.00 0.00 LIG
9337ATOM 6966 H25 LIG 1 3.127 -12.945 -1.766 1.00 0.00 LIG
9338ATOM 6967 H26 LIG 1 -7.172 -3.144 -6.533 1.00 0.00 LIG
9339ATOM 6968 H27 LIG 1 -8.862 -3.584 -6.339 1.00 0.00 LIG
9340ATOM 6969 H28 LIG 1 0.966 -13.267 -3.907 1.00 0.00 LIG
9341ATOM 6970 H29 LIG 1 1.958 -14.588 -3.306 1.00 0.00 LIG
9342ATOM 6971 H30 LIG 1 -6.718 -5.413 -7.539 1.00 0.00 LIG
9343ATOM 6972 H31 LIG 1 -7.886 -4.458 -8.468 1.00 0.00 LIG
9344ATOM 6973 H32 LIG 1 4.017 -13.406 -3.997 1.00 0.00 LIG
9345ATOM 6974 H33 LIG 1 3.046 -12.055 -4.618 1.00 0.00 LIG
9346ATOM 6975 H34 LIG 1 2.913 -13.657 -5.363 1.00 0.00 LIG
9347ATOM 6976 H35 LIG 1 -9.012 -7.903 -7.764 1.00 0.00 LIG
9348TER
9349REMARK Energy: -51.7353
9350REMARK SimpleFitness: -51.7353
9351REMARK FullFitness: -1951.258
9352REMARK InterFull: -35.5198
9353REMARK IntraFull: -26.5855
9354REMARK solvFull: -2228.88
9355REMARK surfFull: 339.727
9356REMARK extraFull: 0.0
9357REMARK deltaGcompsolvpol: -2228.88
9358REMARK deltaGcompsolvnonpol: 339.727
9359REMARK deltaGprotsolvpol: -2238.93
9360REMARK deltaGprotsolvnonpol: 342.183
9361REMARK deltaGligsolvpol: -4.98672
9362REMARK deltaGligsolvnonpol: 7.88045
9363REMARK deltaGvdw: -35.5198
9364REMARK deltaGelec: 0.0
9365REMARK deltaG: -7.407753
9366REMARK Cluster: 17
9367REMARK ClusterRank: 4
9368ATOM 6921 O LIG 1 -8.208 -5.908 -6.254 1.00 0.00 LIG
9369ATOM 6922 O1 LIG 1 -7.751 -5.466 -4.082 1.00 0.00 LIG
9370ATOM 6923 C LIG 1 -3.642 -6.936 -3.036 1.00 0.00 LIG
9371ATOM 6924 C1 LIG 1 -3.883 -5.670 -2.235 1.00 0.00 LIG
9372ATOM 6925 C2 LIG 1 -2.954 -8.014 -2.224 1.00 0.00 LIG
9373ATOM 6926 C3 LIG 1 -3.086 -4.527 -2.822 1.00 0.00 LIG
9374ATOM 6927 C4 LIG 1 -1.516 -7.646 -1.883 1.00 0.00 LIG
9375ATOM 6928 C5 LIG 1 -3.491 -3.199 -2.228 1.00 0.00 LIG
9376ATOM 6929 C6 LIG 1 -0.483 -8.372 -2.704 1.00 0.00 LIG
9377ATOM 6930 C7 LIG 1 -4.287 -2.372 -3.220 1.00 0.00 LIG
9378ATOM 6931 C8 LIG 1 -0.540 -9.865 -2.452 1.00 0.00 LIG
9379ATOM 6932 C9 LIG 1 -5.633 -3.000 -3.519 1.00 0.00 LIG
9380ATOM 6933 C10 LIG 1 0.821 -10.432 -2.114 1.00 0.00 LIG
9381ATOM 6934 C11 LIG 1 -6.553 -2.010 -4.205 1.00 0.00 LIG
9382ATOM 6935 C12 LIG 1 0.779 -11.938 -2.246 1.00 0.00 LIG
9383ATOM 6936 C13 LIG 1 -7.872 -2.645 -4.591 1.00 0.00 LIG
9384ATOM 6937 C14 LIG 1 2.132 -12.523 -1.915 1.00 0.00 LIG
9385ATOM 6938 C15 LIG 1 -7.718 -3.664 -5.716 1.00 0.00 LIG
9386ATOM 6939 C16 LIG 1 2.097 -14.014 -2.143 1.00 0.00 LIG
9387ATOM 6940 C17 LIG 1 -7.909 -5.077 -5.229 1.00 0.00 LIG
9388ATOM 6941 H LIG 1 -3.067 -6.725 -3.941 1.00 0.00 LIG
9389ATOM 6942 H1 LIG 1 -4.617 -7.324 -3.340 1.00 0.00 LIG
9390ATOM 6943 H2 LIG 1 -3.627 -5.810 -1.182 1.00 0.00 LIG
9391ATOM 6944 H3 LIG 1 -4.946 -5.424 -2.279 1.00 0.00 LIG
9392ATOM 6945 H4 LIG 1 -3.001 -8.957 -2.775 1.00 0.00 LIG
9393ATOM 6946 H5 LIG 1 -3.520 -8.153 -1.297 1.00 0.00 LIG
9394ATOM 6947 H6 LIG 1 -3.184 -4.510 -3.910 1.00 0.00 LIG
9395ATOM 6948 H7 LIG 1 -2.033 -4.694 -2.591 1.00 0.00 LIG
9396ATOM 6949 H8 LIG 1 -1.305 -7.892 -0.846 1.00 0.00 LIG
9397ATOM 6950 H9 LIG 1 -1.361 -6.574 -1.981 1.00 0.00 LIG
9398ATOM 6951 H10 LIG 1 -2.590 -2.640 -1.963 1.00 0.00 LIG
9399ATOM 6952 H11 LIG 1 -4.061 -3.358 -1.311 1.00 0.00 LIG
9400ATOM 6953 H12 LIG 1 0.508 -7.993 -2.438 1.00 0.00 LIG
9401ATOM 6954 H13 LIG 1 -0.654 -8.159 -3.763 1.00 0.00 LIG
9402ATOM 6955 H14 LIG 1 -3.715 -2.260 -4.143 1.00 0.00 LIG
9403ATOM 6956 H15 LIG 1 -4.428 -1.368 -2.817 1.00 0.00 LIG
9404ATOM 6957 H16 LIG 1 -0.938 -10.363 -3.340 1.00 0.00 LIG
9405ATOM 6958 H17 LIG 1 -1.219 -10.084 -1.627 1.00 0.00 LIG
9406ATOM 6959 H18 LIG 1 -6.102 -3.337 -2.590 1.00 0.00 LIG
9407ATOM 6960 H19 LIG 1 -5.484 -3.879 -4.149 1.00 0.00 LIG
9408ATOM 6961 H20 LIG 1 1.089 -10.154 -1.093 1.00 0.00 LIG
9409ATOM 6962 H21 LIG 1 1.586 -10.027 -2.778 1.00 0.00 LIG
9410ATOM 6963 H22 LIG 1 -6.075 -1.586 -5.088 1.00 0.00 LIG
9411ATOM 6964 H23 LIG 1 -6.750 -1.174 -3.532 1.00 0.00 LIG
9412ATOM 6965 H24 LIG 1 0.499 -12.213 -3.267 1.00 0.00 LIG
9413ATOM 6966 H25 LIG 1 0.019 -12.353 -1.579 1.00 0.00 LIG
9414ATOM 6967 H26 LIG 1 -8.527 -1.845 -4.946 1.00 0.00 LIG
9415ATOM 6968 H27 LIG 1 -8.344 -3.071 -3.702 1.00 0.00 LIG
9416ATOM 6969 H28 LIG 1 2.384 -12.312 -0.872 1.00 0.00 LIG
9417ATOM 6970 H29 LIG 1 2.902 -12.070 -2.546 1.00 0.00 LIG
9418ATOM 6971 H30 LIG 1 -6.740 -3.586 -6.198 1.00 0.00 LIG
9419ATOM 6972 H31 LIG 1 -8.493 -3.462 -6.462 1.00 0.00 LIG
9420ATOM 6973 H32 LIG 1 1.848 -14.239 -3.184 1.00 0.00 LIG
9421ATOM 6974 H33 LIG 1 1.342 -14.475 -1.504 1.00 0.00 LIG
9422ATOM 6975 H34 LIG 1 3.065 -14.463 -1.909 1.00 0.00 LIG
9423ATOM 6976 H35 LIG 1 -8.344 -6.814 -5.905 1.00 0.00 LIG
9424TER
9425REMARK Energy: -64.2319
9426REMARK SimpleFitness: -64.2319
9427REMARK FullFitness: -1963.509
9428REMARK InterFull: -42.8441
9429REMARK IntraFull: -33.0329
9430REMARK solvFull: -2227.26
9431REMARK surfFull: 339.628
9432REMARK extraFull: 0.0
9433REMARK deltaGcompsolvpol: -2227.26
9434REMARK deltaGcompsolvnonpol: 339.628
9435REMARK deltaGprotsolvpol: -2238.93
9436REMARK deltaGprotsolvnonpol: 342.183
9437REMARK deltaGligsolvpol: -5.23747
9438REMARK deltaGligsolvnonpol: 7.90347
9439REMARK deltaGvdw: -42.8441
9440REMARK deltaGelec: 0.0
9441REMARK deltaG: -7.997693
9442REMARK Cluster: 18
9443REMARK ClusterRank: 0
9444ATOM 6921 O LIG 1 -8.285 -4.536 -5.664 1.00 0.00 LIG
9445ATOM 6922 O1 LIG 1 -8.163 -2.763 -4.253 1.00 0.00 LIG
9446ATOM 6923 C LIG 1 -1.132 -8.970 -1.879 1.00 0.00 LIG
9447ATOM 6924 C1 LIG 1 -1.895 -8.958 -3.187 1.00 0.00 LIG
9448ATOM 6925 C2 LIG 1 0.315 -9.406 -1.993 1.00 0.00 LIG
9449ATOM 6926 C3 LIG 1 -1.713 -7.658 -3.931 1.00 0.00 LIG
9450ATOM 6927 C4 LIG 1 0.420 -10.883 -2.319 1.00 0.00 LIG
9451ATOM 6928 C5 LIG 1 -2.908 -6.736 -3.745 1.00 0.00 LIG
9452ATOM 6929 C6 LIG 1 1.860 -11.347 -2.229 1.00 0.00 LIG
9453ATOM 6930 C7 LIG 1 -2.884 -5.954 -2.445 1.00 0.00 LIG
9454ATOM 6931 C8 LIG 1 1.994 -12.805 -2.624 1.00 0.00 LIG
9455ATOM 6932 C9 LIG 1 -4.154 -5.141 -2.304 1.00 0.00 LIG
9456ATOM 6933 C10 LIG 1 1.819 -12.985 -4.123 1.00 0.00 LIG
9457ATOM 6934 C11 LIG 1 -4.167 -3.926 -3.216 1.00 0.00 LIG
9458ATOM 6935 C12 LIG 1 1.925 -14.437 -4.534 1.00 0.00 LIG
9459ATOM 6936 C13 LIG 1 -5.581 -3.423 -3.429 1.00 0.00 LIG
9460ATOM 6937 C14 LIG 1 3.353 -14.931 -4.458 1.00 0.00 LIG
9461ATOM 6938 C15 LIG 1 -6.324 -4.339 -4.388 1.00 0.00 LIG
9462ATOM 6939 C16 LIG 1 3.424 -16.322 -5.035 1.00 0.00 LIG
9463ATOM 6940 C17 LIG 1 -7.661 -3.762 -4.746 1.00 0.00 LIG
9464ATOM 6941 H LIG 1 -1.650 -9.661 -1.219 1.00 0.00 LIG
9465ATOM 6942 H1 LIG 1 -1.169 -7.984 -1.412 1.00 0.00 LIG
9466ATOM 6943 H2 LIG 1 -2.957 -9.098 -2.976 1.00 0.00 LIG
9467ATOM 6944 H3 LIG 1 -1.581 -9.789 -3.823 1.00 0.00 LIG
9468ATOM 6945 H4 LIG 1 0.809 -9.221 -1.037 1.00 0.00 LIG
9469ATOM 6946 H5 LIG 1 0.835 -8.810 -2.746 1.00 0.00 LIG
9470ATOM 6947 H6 LIG 1 -1.635 -7.889 -4.997 1.00 0.00 LIG
9471ATOM 6948 H7 LIG 1 -0.783 -7.171 -3.631 1.00 0.00 LIG
9472ATOM 6949 H8 LIG 1 0.020 -11.066 -3.317 1.00 0.00 LIG
9473ATOM 6950 H9 LIG 1 -0.186 -11.465 -1.621 1.00 0.00 LIG
9474ATOM 6951 H10 LIG 1 -3.832 -7.314 -3.786 1.00 0.00 LIG
9475ATOM 6952 H11 LIG 1 -2.931 -6.039 -4.585 1.00 0.00 LIG
9476ATOM 6953 H12 LIG 1 2.207 -11.221 -1.201 1.00 0.00 LIG
9477ATOM 6954 H13 LIG 1 2.496 -10.727 -2.866 1.00 0.00 LIG
9478ATOM 6955 H14 LIG 1 -2.009 -5.302 -2.400 1.00 0.00 LIG
9479ATOM 6956 H15 LIG 1 -2.828 -6.648 -1.605 1.00 0.00 LIG
9480ATOM 6957 H16 LIG 1 1.254 -13.406 -2.088 1.00 0.00 LIG
9481ATOM 6958 H17 LIG 1 2.983 -13.159 -2.323 1.00 0.00 LIG
9482ATOM 6959 H18 LIG 1 -4.254 -4.800 -1.270 1.00 0.00 LIG
9483ATOM 6960 H19 LIG 1 -5.005 -5.793 -2.507 1.00 0.00 LIG
9484ATOM 6961 H20 LIG 1 2.568 -12.393 -4.655 1.00 0.00 LIG
9485ATOM 6962 H21 LIG 1 0.838 -12.618 -4.431 1.00 0.00 LIG
9486ATOM 6963 H22 LIG 1 -3.721 -4.149 -4.188 1.00 0.00 LIG
9487ATOM 6964 H23 LIG 1 -3.561 -3.139 -2.760 1.00 0.00 LIG
9488ATOM 6965 H24 LIG 1 1.571 -14.539 -5.563 1.00 0.00 LIG
9489ATOM 6966 H25 LIG 1 1.280 -15.056 -3.904 1.00 0.00 LIG
9490ATOM 6967 H26 LIG 1 -5.538 -2.411 -3.843 1.00 0.00 LIG
9491ATOM 6968 H27 LIG 1 -6.109 -3.359 -2.472 1.00 0.00 LIG
9492ATOM 6969 H28 LIG 1 3.700 -14.947 -3.422 1.00 0.00 LIG
9493ATOM 6970 H29 LIG 1 4.010 -14.264 -5.022 1.00 0.00 LIG
9494ATOM 6971 H30 LIG 1 -6.485 -5.321 -3.937 1.00 0.00 LIG
9495ATOM 6972 H31 LIG 1 -5.738 -4.458 -5.305 1.00 0.00 LIG
9496ATOM 6973 H32 LIG 1 3.083 -16.323 -6.073 1.00 0.00 LIG
9497ATOM 6974 H33 LIG 1 2.791 -17.006 -4.463 1.00 0.00 LIG
9498ATOM 6975 H34 LIG 1 4.452 -16.692 -5.007 1.00 0.00 LIG
9499ATOM 6976 H35 LIG 1 -9.176 -4.175 -5.855 1.00 0.00 LIG
9500TER
9501REMARK Energy: -59.5552
9502REMARK SimpleFitness: -59.5552
9503REMARK FullFitness: -1959.2672
9504REMARK InterFull: -45.4076
9505REMARK IntraFull: -30.0496
9506REMARK solvFull: -2223.43
9507REMARK surfFull: 339.62
9508REMARK extraFull: 0.0
9509REMARK deltaGcompsolvpol: -2223.43
9510REMARK deltaGcompsolvnonpol: 339.62
9511REMARK deltaGprotsolvpol: -2238.93
9512REMARK deltaGprotsolvnonpol: 342.183
9513REMARK deltaGligsolvpol: -5.26796
9514REMARK deltaGligsolvnonpol: 7.91797
9515REMARK deltaGvdw: -45.4076
9516REMARK deltaGelec: 0.0
9517REMARK deltaG: -8.006062
9518REMARK Cluster: 18
9519REMARK ClusterRank: 1
9520ATOM 6921 O LIG 1 -8.659 -1.545 -4.179 1.00 0.00 LIG
9521ATOM 6922 O1 LIG 1 -6.452 -1.577 -4.679 1.00 0.00 LIG
9522ATOM 6923 C LIG 1 -0.738 -8.812 -2.181 1.00 0.00 LIG
9523ATOM 6924 C1 LIG 1 -2.246 -8.901 -2.370 1.00 0.00 LIG
9524ATOM 6925 C2 LIG 1 -0.268 -10.238 -2.372 1.00 0.00 LIG
9525ATOM 6926 C3 LIG 1 -3.034 -7.622 -2.233 1.00 0.00 LIG
9526ATOM 6927 C4 LIG 1 1.187 -10.534 -2.138 1.00 0.00 LIG
9527ATOM 6928 C5 LIG 1 -2.550 -6.595 -3.218 1.00 0.00 LIG
9528ATOM 6929 C6 LIG 1 1.323 -12.034 -2.336 1.00 0.00 LIG
9529ATOM 6930 C7 LIG 1 -3.637 -5.636 -3.648 1.00 0.00 LIG
9530ATOM 6931 C8 LIG 1 2.754 -12.512 -2.240 1.00 0.00 LIG
9531ATOM 6932 C9 LIG 1 -4.180 -4.853 -2.469 1.00 0.00 LIG
9532ATOM 6933 C10 LIG 1 3.543 -12.219 -3.504 1.00 0.00 LIG
9533ATOM 6934 C11 LIG 1 -5.177 -3.787 -2.885 1.00 0.00 LIG
9534ATOM 6935 C12 LIG 1 3.739 -13.439 -4.386 1.00 0.00 LIG
9535ATOM 6936 C13 LIG 1 -6.230 -4.316 -3.843 1.00 0.00 LIG
9536ATOM 6937 C14 LIG 1 2.485 -13.805 -5.150 1.00 0.00 LIG
9537ATOM 6938 C15 LIG 1 -7.533 -3.548 -3.731 1.00 0.00 LIG
9538ATOM 6939 C16 LIG 1 2.805 -14.899 -6.141 1.00 0.00 LIG
9539ATOM 6940 C17 LIG 1 -7.448 -2.140 -4.254 1.00 0.00 LIG
9540ATOM 6941 H LIG 1 -0.492 -8.449 -1.179 1.00 0.00 LIG
9541ATOM 6942 H1 LIG 1 -0.271 -8.154 -2.918 1.00 0.00 LIG
9542ATOM 6943 H2 LIG 1 -2.643 -9.605 -1.636 1.00 0.00 LIG
9543ATOM 6944 H3 LIG 1 -2.447 -9.325 -3.357 1.00 0.00 LIG
9544ATOM 6945 H4 LIG 1 -0.556 -10.585 -3.368 1.00 0.00 LIG
9545ATOM 6946 H5 LIG 1 -0.799 -10.855 -1.658 1.00 0.00 LIG
9546ATOM 6947 H6 LIG 1 -2.954 -7.234 -1.216 1.00 0.00 LIG
9547ATOM 6948 H7 LIG 1 -4.089 -7.845 -2.417 1.00 0.00 LIG
9548ATOM 6949 H8 LIG 1 1.456 -10.268 -1.119 1.00 0.00 LIG
9549ATOM 6950 H9 LIG 1 1.822 -9.970 -2.820 1.00 0.00 LIG
9550ATOM 6951 H10 LIG 1 -2.152 -7.090 -4.109 1.00 0.00 LIG
9551ATOM 6952 H11 LIG 1 -1.737 -6.041 -2.747 1.00 0.00 LIG
9552ATOM 6953 H12 LIG 1 0.898 -12.320 -3.300 1.00 0.00 LIG
9553ATOM 6954 H13 LIG 1 0.733 -12.538 -1.565 1.00 0.00 LIG
9554ATOM 6955 H14 LIG 1 -4.429 -6.214 -4.129 1.00 0.00 LIG
9555ATOM 6956 H15 LIG 1 -3.236 -4.942 -4.392 1.00 0.00 LIG
9556ATOM 6957 H16 LIG 1 2.770 -13.587 -2.040 1.00 0.00 LIG
9557ATOM 6958 H17 LIG 1 3.229 -12.013 -1.391 1.00 0.00 LIG
9558ATOM 6959 H18 LIG 1 -3.357 -4.384 -1.924 1.00 0.00 LIG
9559ATOM 6960 H19 LIG 1 -4.673 -5.534 -1.776 1.00 0.00 LIG
9560ATOM 6961 H20 LIG 1 4.535 -11.877 -3.201 1.00 0.00 LIG
9561ATOM 6962 H21 LIG 1 3.087 -11.415 -4.078 1.00 0.00 LIG
9562ATOM 6963 H22 LIG 1 -4.645 -2.955 -3.355 1.00 0.00 LIG
9563ATOM 6964 H23 LIG 1 -5.660 -3.396 -1.987 1.00 0.00 LIG
9564ATOM 6965 H24 LIG 1 4.070 -14.291 -3.786 1.00 0.00 LIG
9565ATOM 6966 H25 LIG 1 4.534 -13.226 -5.106 1.00 0.00 LIG
9566ATOM 6967 H26 LIG 1 -6.444 -5.360 -3.599 1.00 0.00 LIG
9567ATOM 6968 H27 LIG 1 -5.851 -4.284 -4.869 1.00 0.00 LIG
9568ATOM 6969 H28 LIG 1 2.102 -12.929 -5.679 1.00 0.00 LIG
9569ATOM 6970 H29 LIG 1 1.708 -14.148 -4.462 1.00 0.00 LIG
9570ATOM 6971 H30 LIG 1 -7.841 -3.516 -2.683 1.00 0.00 LIG
9571ATOM 6972 H31 LIG 1 -8.298 -4.074 -4.309 1.00 0.00 LIG
9572ATOM 6973 H32 LIG 1 3.198 -15.780 -5.626 1.00 0.00 LIG
9573ATOM 6974 H33 LIG 1 3.557 -14.557 -6.857 1.00 0.00 LIG
9574ATOM 6975 H34 LIG 1 1.907 -15.188 -6.693 1.00 0.00 LIG
9575ATOM 6976 H35 LIG 1 -8.619 -0.611 -4.478 1.00 0.00 LIG
9576TER
9577REMARK Energy: -58.0799
9578REMARK SimpleFitness: -58.0799
9579REMARK FullFitness: -1955.8308
9580REMARK InterFull: -44.2485
9581REMARK IntraFull: -29.2861
9582REMARK solvFull: -2222.1
9583REMARK surfFull: 339.804
9584REMARK extraFull: 0.0
9585REMARK deltaGcompsolvpol: -2222.1
9586REMARK deltaGcompsolvnonpol: 339.804
9587REMARK deltaGprotsolvpol: -2238.93
9588REMARK deltaGprotsolvnonpol: 342.183
9589REMARK deltaGligsolvpol: -5.30203
9590REMARK deltaGligsolvnonpol: 8.33181
9591REMARK deltaGvdw: -44.2485
9592REMARK deltaGelec: 0.0
9593REMARK deltaG: -7.8346834
9594REMARK Cluster: 18
9595REMARK ClusterRank: 2
9596ATOM 6921 O LIG 1 -7.329 -3.536 -2.918 1.00 0.00 LIG
9597ATOM 6922 O1 LIG 1 -8.256 -4.240 -4.854 1.00 0.00 LIG
9598ATOM 6923 C LIG 1 -0.093 -9.552 -1.658 1.00 0.00 LIG
9599ATOM 6924 C1 LIG 1 -0.273 -8.244 -2.391 1.00 0.00 LIG
9600ATOM 6925 C2 LIG 1 0.862 -10.488 -2.357 1.00 0.00 LIG
9601ATOM 6926 C3 LIG 1 -1.365 -8.291 -3.448 1.00 0.00 LIG
9602ATOM 6927 C4 LIG 1 1.126 -11.724 -1.527 1.00 0.00 LIG
9603ATOM 6928 C5 LIG 1 -2.774 -8.384 -2.891 1.00 0.00 LIG
9604ATOM 6929 C6 LIG 1 2.335 -12.457 -2.080 1.00 0.00 LIG
9605ATOM 6930 C7 LIG 1 -3.199 -7.278 -1.948 1.00 0.00 LIG
9606ATOM 6931 C8 LIG 1 2.049 -13.921 -2.369 1.00 0.00 LIG
9607ATOM 6932 C9 LIG 1 -2.942 -5.863 -2.435 1.00 0.00 LIG
9608ATOM 6933 C10 LIG 1 1.075 -14.159 -3.517 1.00 0.00 LIG
9609ATOM 6934 C11 LIG 1 -3.742 -5.488 -3.666 1.00 0.00 LIG
9610ATOM 6935 C12 LIG 1 1.480 -13.530 -4.845 1.00 0.00 LIG
9611ATOM 6936 C13 LIG 1 -5.196 -5.310 -3.300 1.00 0.00 LIG
9612ATOM 6937 C14 LIG 1 2.836 -13.971 -5.372 1.00 0.00 LIG
9613ATOM 6938 C15 LIG 1 -5.920 -4.634 -4.447 1.00 0.00 LIG
9614ATOM 6939 C16 LIG 1 2.848 -15.441 -5.723 1.00 0.00 LIG
9615ATOM 6940 C17 LIG 1 -7.319 -4.240 -4.073 1.00 0.00 LIG
9616ATOM 6941 H LIG 1 -1.054 -10.045 -1.521 1.00 0.00 LIG
9617ATOM 6942 H1 LIG 1 0.317 -9.333 -0.670 1.00 0.00 LIG
9618ATOM 6943 H2 LIG 1 0.671 -7.966 -2.864 1.00 0.00 LIG
9619ATOM 6944 H3 LIG 1 -0.505 -7.467 -1.660 1.00 0.00 LIG
9620ATOM 6945 H4 LIG 1 1.803 -9.966 -2.548 1.00 0.00 LIG
9621ATOM 6946 H5 LIG 1 0.443 -10.795 -3.316 1.00 0.00 LIG
9622ATOM 6947 H6 LIG 1 -1.209 -9.154 -4.097 1.00 0.00 LIG
9623ATOM 6948 H7 LIG 1 -1.283 -7.405 -4.082 1.00 0.00 LIG
9624ATOM 6949 H8 LIG 1 0.237 -12.360 -1.511 1.00 0.00 LIG
9625ATOM 6950 H9 LIG 1 1.328 -11.432 -0.494 1.00 0.00 LIG
9626ATOM 6951 H10 LIG 1 -2.891 -9.334 -2.369 1.00 0.00 LIG
9627ATOM 6952 H11 LIG 1 -3.464 -8.407 -3.728 1.00 0.00 LIG
9628ATOM 6953 H12 LIG 1 3.133 -12.407 -1.334 1.00 0.00 LIG
9629ATOM 6954 H13 LIG 1 2.717 -11.956 -2.973 1.00 0.00 LIG
9630ATOM 6955 H14 LIG 1 -2.657 -7.419 -1.019 1.00 0.00 LIG
9631ATOM 6956 H15 LIG 1 -4.256 -7.409 -1.710 1.00 0.00 LIG
9632ATOM 6957 H16 LIG 1 1.645 -14.384 -1.466 1.00 0.00 LIG
9633ATOM 6958 H17 LIG 1 2.993 -14.429 -2.585 1.00 0.00 LIG
9634ATOM 6959 H18 LIG 1 -1.880 -5.733 -2.634 1.00 0.00 LIG
9635ATOM 6960 H19 LIG 1 -3.187 -5.167 -1.628 1.00 0.00 LIG
9636ATOM 6961 H20 LIG 1 0.091 -13.771 -3.240 1.00 0.00 LIG
9637ATOM 6962 H21 LIG 1 0.949 -15.236 -3.648 1.00 0.00 LIG
9638ATOM 6963 H22 LIG 1 -3.634 -6.231 -4.459 1.00 0.00 LIG
9639ATOM 6964 H23 LIG 1 -3.357 -4.542 -4.055 1.00 0.00 LIG
9640ATOM 6965 H24 LIG 1 1.478 -12.443 -4.745 1.00 0.00 LIG
9641ATOM 6966 H25 LIG 1 0.718 -13.773 -5.590 1.00 0.00 LIG
9642ATOM 6967 H26 LIG 1 -5.255 -4.712 -2.386 1.00 0.00 LIG
9643ATOM 6968 H27 LIG 1 -5.661 -6.275 -3.081 1.00 0.00 LIG
9644ATOM 6969 H28 LIG 1 3.627 -13.754 -4.649 1.00 0.00 LIG
9645ATOM 6970 H29 LIG 1 3.063 -13.396 -6.274 1.00 0.00 LIG
9646ATOM 6971 H30 LIG 1 -5.972 -5.317 -5.299 1.00 0.00 LIG
9647ATOM 6972 H31 LIG 1 -5.386 -3.733 -4.756 1.00 0.00 LIG
9648ATOM 6973 H32 LIG 1 2.047 -15.671 -6.430 1.00 0.00 LIG
9649ATOM 6974 H33 LIG 1 2.716 -16.061 -4.833 1.00 0.00 LIG
9650ATOM 6975 H34 LIG 1 3.802 -15.707 -6.184 1.00 0.00 LIG
9651ATOM 6976 H35 LIG 1 -8.206 -3.125 -2.761 1.00 0.00 LIG
9652TER
9653REMARK Energy: -57.8161
9654REMARK SimpleFitness: -57.8161
9655REMARK FullFitness: -1955.1342
9656REMARK InterFull: -42.9749
9657REMARK IntraFull: -29.8441
9658REMARK solvFull: -2222.06
9659REMARK surfFull: 339.745
9660REMARK extraFull: 0.0
9661REMARK deltaGcompsolvpol: -2222.06
9662REMARK deltaGcompsolvnonpol: 339.745
9663REMARK deltaGprotsolvpol: -2238.93
9664REMARK deltaGprotsolvnonpol: 342.183
9665REMARK deltaGligsolvpol: -5.30251
9666REMARK deltaGligsolvnonpol: 8.36589
9667REMARK deltaGvdw: -42.9749
9668REMARK deltaGelec: 0.0
9669REMARK deltaG: -7.7205253
9670REMARK Cluster: 18
9671REMARK ClusterRank: 3
9672ATOM 6921 O LIG 1 -7.288 -3.581 -3.244 1.00 0.00 LIG
9673ATOM 6922 O1 LIG 1 -7.131 -3.267 -5.470 1.00 0.00 LIG
9674ATOM 6923 C LIG 1 -0.150 -9.475 -1.657 1.00 0.00 LIG
9675ATOM 6924 C1 LIG 1 -0.339 -8.172 -2.402 1.00 0.00 LIG
9676ATOM 6925 C2 LIG 1 0.796 -10.416 -2.362 1.00 0.00 LIG
9677ATOM 6926 C3 LIG 1 -1.430 -8.219 -3.458 1.00 0.00 LIG
9678ATOM 6927 C4 LIG 1 1.074 -11.651 -1.536 1.00 0.00 LIG
9679ATOM 6928 C5 LIG 1 -2.832 -8.341 -2.890 1.00 0.00 LIG
9680ATOM 6929 C6 LIG 1 2.279 -12.377 -2.105 1.00 0.00 LIG
9681ATOM 6930 C7 LIG 1 -3.291 -7.201 -2.003 1.00 0.00 LIG
9682ATOM 6931 C8 LIG 1 2.015 -13.856 -2.332 1.00 0.00 LIG
9683ATOM 6932 C9 LIG 1 -3.255 -5.811 -2.624 1.00 0.00 LIG
9684ATOM 6933 C10 LIG 1 1.025 -14.151 -3.453 1.00 0.00 LIG
9685ATOM 6934 C11 LIG 1 -4.172 -5.616 -3.822 1.00 0.00 LIG
9686ATOM 6935 C12 LIG 1 1.408 -13.587 -4.816 1.00 0.00 LIG
9687ATOM 6936 C13 LIG 1 -5.620 -5.874 -3.451 1.00 0.00 LIG
9688ATOM 6937 C14 LIG 1 2.762 -14.040 -5.339 1.00 0.00 LIG
9689ATOM 6938 C15 LIG 1 -6.570 -5.420 -4.550 1.00 0.00 LIG
9690ATOM 6939 C16 LIG 1 2.795 -15.529 -5.600 1.00 0.00 LIG
9691ATOM 6940 C17 LIG 1 -6.898 -3.951 -4.486 1.00 0.00 LIG
9692ATOM 6941 H LIG 1 -1.108 -9.969 -1.499 1.00 0.00 LIG
9693ATOM 6942 H1 LIG 1 0.274 -9.248 -0.677 1.00 0.00 LIG
9694ATOM 6943 H2 LIG 1 0.604 -7.895 -2.876 1.00 0.00 LIG
9695ATOM 6944 H3 LIG 1 -0.575 -7.392 -1.675 1.00 0.00 LIG
9696ATOM 6945 H4 LIG 1 1.734 -9.893 -2.567 1.00 0.00 LIG
9697ATOM 6946 H5 LIG 1 0.364 -10.729 -3.314 1.00 0.00 LIG
9698ATOM 6947 H6 LIG 1 -1.259 -9.070 -4.121 1.00 0.00 LIG
9699ATOM 6948 H7 LIG 1 -1.366 -7.321 -4.077 1.00 0.00 LIG
9700ATOM 6949 H8 LIG 1 0.187 -12.289 -1.512 1.00 0.00 LIG
9701ATOM 6950 H9 LIG 1 1.286 -11.360 -0.504 1.00 0.00 LIG
9702ATOM 6951 H10 LIG 1 -2.910 -9.266 -2.316 1.00 0.00 LIG
9703ATOM 6952 H11 LIG 1 -3.526 -8.439 -3.715 1.00 0.00 LIG
9704ATOM 6953 H12 LIG 1 3.102 -12.283 -1.391 1.00 0.00 LIG
9705ATOM 6954 H13 LIG 1 2.617 -11.901 -3.029 1.00 0.00 LIG
9706ATOM 6955 H14 LIG 1 -2.664 -7.199 -1.118 1.00 0.00 LIG
9707ATOM 6956 H15 LIG 1 -4.299 -7.426 -1.654 1.00 0.00 LIG
9708ATOM 6957 H16 LIG 1 1.634 -14.292 -1.405 1.00 0.00 LIG
9709ATOM 6958 H17 LIG 1 2.964 -14.356 -2.545 1.00 0.00 LIG
9710ATOM 6959 H18 LIG 1 -2.232 -5.563 -2.905 1.00 0.00 LIG
9711ATOM 6960 H19 LIG 1 -3.543 -5.090 -1.854 1.00 0.00 LIG
9712ATOM 6961 H20 LIG 1 0.043 -13.754 -3.182 1.00 0.00 LIG
9713ATOM 6962 H21 LIG 1 0.901 -15.234 -3.530 1.00 0.00 LIG
9714ATOM 6963 H22 LIG 1 -3.872 -6.271 -4.643 1.00 0.00 LIG
9715ATOM 6964 H23 LIG 1 -4.067 -4.589 -4.180 1.00 0.00 LIG
9716ATOM 6965 H24 LIG 1 1.395 -12.496 -4.774 1.00 0.00 LIG
9717ATOM 6966 H25 LIG 1 0.639 -13.877 -5.538 1.00 0.00 LIG
9718ATOM 6967 H26 LIG 1 -5.838 -5.385 -2.500 1.00 0.00 LIG
9719ATOM 6968 H27 LIG 1 -5.759 -6.948 -3.300 1.00 0.00 LIG
9720ATOM 6969 H28 LIG 1 3.560 -13.768 -4.645 1.00 0.00 LIG
9721ATOM 6970 H29 LIG 1 2.964 -13.519 -6.279 1.00 0.00 LIG
9722ATOM 6971 H30 LIG 1 -7.515 -5.966 -4.477 1.00 0.00 LIG
9723ATOM 6972 H31 LIG 1 -6.125 -5.625 -5.527 1.00 0.00 LIG
9724ATOM 6973 H32 LIG 1 1.989 -15.816 -6.281 1.00 0.00 LIG
9725ATOM 6974 H33 LIG 1 2.684 -16.095 -4.672 1.00 0.00 LIG
9726ATOM 6975 H34 LIG 1 3.748 -15.806 -6.056 1.00 0.00 LIG
9727ATOM 6976 H35 LIG 1 -7.665 -2.677 -3.263 1.00 0.00 LIG
9728TER
9729REMARK Energy: -55.1583
9730REMARK SimpleFitness: -55.1583
9731REMARK FullFitness: -1954.7449
9732REMARK InterFull: -37.7738
9733REMARK IntraFull: -29.2583
9734REMARK solvFull: -2227.18
9735REMARK surfFull: 339.467
9736REMARK extraFull: 0.0
9737REMARK deltaGcompsolvpol: -2227.18
9738REMARK deltaGcompsolvnonpol: 339.467
9739REMARK deltaGprotsolvpol: -2238.93
9740REMARK deltaGprotsolvnonpol: 342.183
9741REMARK deltaGligsolvpol: -5.21856
9742REMARK deltaGligsolvnonpol: 7.88653
9743REMARK deltaGvdw: -37.7738
9744REMARK deltaGelec: 0.0
9745REMARK deltaG: -7.5279255
9746REMARK Cluster: 18
9747REMARK ClusterRank: 4
9748ATOM 6921 O LIG 1 -7.978 -4.520 -7.932 1.00 0.00 LIG
9749ATOM 6922 O1 LIG 1 -8.077 -2.746 -6.521 1.00 0.00 LIG
9750ATOM 6923 C LIG 1 -1.441 -8.993 -2.903 1.00 0.00 LIG
9751ATOM 6924 C1 LIG 1 -2.683 -8.194 -2.551 1.00 0.00 LIG
9752ATOM 6925 C2 LIG 1 -0.395 -8.847 -1.808 1.00 0.00 LIG
9753ATOM 6926 C3 LIG 1 -2.503 -6.739 -2.938 1.00 0.00 LIG
9754ATOM 6927 C4 LIG 1 0.832 -9.711 -2.035 1.00 0.00 LIG
9755ATOM 6928 C5 LIG 1 -3.323 -5.814 -2.059 1.00 0.00 LIG
9756ATOM 6929 C6 LIG 1 0.614 -11.188 -1.770 1.00 0.00 LIG
9757ATOM 6930 C7 LIG 1 -4.323 -4.984 -2.840 1.00 0.00 LIG
9758ATOM 6931 C8 LIG 1 1.344 -12.042 -2.781 1.00 0.00 LIG
9759ATOM 6932 C9 LIG 1 -5.427 -5.864 -3.394 1.00 0.00 LIG
9760ATOM 6933 C10 LIG 1 1.231 -13.502 -2.388 1.00 0.00 LIG
9761ATOM 6934 C11 LIG 1 -6.773 -5.165 -3.318 1.00 0.00 LIG
9762ATOM 6935 C12 LIG 1 1.612 -14.420 -3.534 1.00 0.00 LIG
9763ATOM 6936 C13 LIG 1 -6.984 -4.143 -4.415 1.00 0.00 LIG
9764ATOM 6937 C14 LIG 1 3.068 -14.281 -3.918 1.00 0.00 LIG
9765ATOM 6938 C15 LIG 1 -7.131 -4.832 -5.761 1.00 0.00 LIG
9766ATOM 6939 C16 LIG 1 3.383 -15.234 -5.045 1.00 0.00 LIG
9767ATOM 6940 C17 LIG 1 -7.765 -3.903 -6.747 1.00 0.00 LIG
9768ATOM 6941 H LIG 1 -1.042 -8.650 -3.860 1.00 0.00 LIG
9769ATOM 6942 H1 LIG 1 -1.708 -10.043 -3.022 1.00 0.00 LIG
9770ATOM 6943 H2 LIG 1 -2.890 -8.289 -1.484 1.00 0.00 LIG
9771ATOM 6944 H3 LIG 1 -3.548 -8.593 -3.087 1.00 0.00 LIG
9772ATOM 6945 H4 LIG 1 -0.835 -9.089 -0.844 1.00 0.00 LIG
9773ATOM 6946 H5 LIG 1 -0.077 -7.804 -1.755 1.00 0.00 LIG
9774ATOM 6947 H6 LIG 1 -2.735 -6.598 -3.997 1.00 0.00 LIG
9775ATOM 6948 H7 LIG 1 -1.455 -6.475 -2.807 1.00 0.00 LIG
9776ATOM 6949 H8 LIG 1 1.629 -9.352 -1.393 1.00 0.00 LIG
9777ATOM 6950 H9 LIG 1 1.205 -9.564 -3.034 1.00 0.00 LIG
9778ATOM 6951 H10 LIG 1 -2.640 -5.131 -1.546 1.00 0.00 LIG
9779ATOM 6952 H11 LIG 1 -3.843 -6.386 -1.286 1.00 0.00 LIG
9780ATOM 6953 H12 LIG 1 -0.445 -11.434 -1.803 1.00 0.00 LIG
9781ATOM 6954 H13 LIG 1 0.967 -11.430 -0.764 1.00 0.00 LIG
9782ATOM 6955 H14 LIG 1 -3.825 -4.445 -3.651 1.00 0.00 LIG
9783ATOM 6956 H15 LIG 1 -4.748 -4.238 -2.163 1.00 0.00 LIG
9784ATOM 6957 H16 LIG 1 2.392 -11.741 -2.837 1.00 0.00 LIG
9785ATOM 6958 H17 LIG 1 0.901 -11.894 -3.769 1.00 0.00 LIG
9786ATOM 6959 H18 LIG 1 -5.488 -6.778 -2.798 1.00 0.00 LIG
9787ATOM 6960 H19 LIG 1 -5.185 -6.166 -4.415 1.00 0.00 LIG
9788ATOM 6961 H20 LIG 1 0.201 -13.718 -2.092 1.00 0.00 LIG
9789ATOM 6962 H21 LIG 1 1.866 -13.698 -1.519 1.00 0.00 LIG
9790ATOM 6963 H22 LIG 1 -6.871 -4.671 -2.347 1.00 0.00 LIG
9791ATOM 6964 H23 LIG 1 -7.567 -5.915 -3.377 1.00 0.00 LIG
9792ATOM 6965 H24 LIG 1 0.982 -14.211 -4.403 1.00 0.00 LIG
9793ATOM 6966 H25 LIG 1 1.423 -15.455 -3.239 1.00 0.00 LIG
9794ATOM 6967 H26 LIG 1 -6.157 -3.428 -4.450 1.00 0.00 LIG
9795ATOM 6968 H27 LIG 1 -7.887 -3.574 -4.169 1.00 0.00 LIG
9796ATOM 6969 H28 LIG 1 3.695 -14.512 -3.054 1.00 0.00 LIG
9797ATOM 6970 H29 LIG 1 3.297 -13.261 -4.235 1.00 0.00 LIG
9798ATOM 6971 H30 LIG 1 -7.776 -5.710 -5.658 1.00 0.00 LIG
9799ATOM 6972 H31 LIG 1 -6.154 -5.135 -6.148 1.00 0.00 LIG
9800ATOM 6973 H32 LIG 1 2.780 -14.998 -5.927 1.00 0.00 LIG
9801ATOM 6974 H33 LIG 1 3.174 -16.265 -4.749 1.00 0.00 LIG
9802ATOM 6975 H34 LIG 1 4.437 -15.158 -5.317 1.00 0.00 LIG
9803ATOM 6976 H35 LIG 1 -8.418 -3.893 -8.543 1.00 0.00 LIG
9804TER
9805REMARK Energy: -69.7756
9806REMARK SimpleFitness: -69.7756
9807REMARK FullFitness: -1963.456
9808REMARK InterFull: -47.0766
9809REMARK IntraFull: -38.9066
9810REMARK solvFull: -2217.38
9811REMARK surfFull: 339.907
9812REMARK extraFull: 0.0
9813REMARK deltaGcompsolvpol: -2217.38
9814REMARK deltaGcompsolvnonpol: 339.907
9815REMARK deltaGprotsolvpol: -2238.93
9816REMARK deltaGprotsolvnonpol: 342.183
9817REMARK deltaGligsolvpol: -5.28116
9818REMARK deltaGligsolvnonpol: 7.67172
9819REMARK deltaGvdw: -47.0766
9820REMARK deltaGelec: 0.0
9821REMARK deltaG: -7.7424307
9822REMARK Cluster: 19
9823REMARK ClusterRank: 0
9824ATOM 6921 O LIG 1 1.265 -13.689 -1.252 1.00 0.00 LIG
9825ATOM 6922 O1 LIG 1 3.001 -12.728 -0.176 1.00 0.00 LIG
9826ATOM 6923 C LIG 1 -5.162 -5.675 -3.358 1.00 0.00 LIG
9827ATOM 6924 C1 LIG 1 -4.121 -5.173 -2.385 1.00 0.00 LIG
9828ATOM 6925 C2 LIG 1 -6.340 -4.725 -3.345 1.00 0.00 LIG
9829ATOM 6926 C3 LIG 1 -2.791 -5.842 -2.622 1.00 0.00 LIG
9830ATOM 6927 C4 LIG 1 -7.523 -5.300 -4.092 1.00 0.00 LIG
9831ATOM 6928 C5 LIG 1 -2.774 -7.332 -2.353 1.00 0.00 LIG
9832ATOM 6929 C6 LIG 1 -7.231 -5.488 -5.569 1.00 0.00 LIG
9833ATOM 6930 C7 LIG 1 -1.324 -7.771 -2.325 1.00 0.00 LIG
9834ATOM 6931 C8 LIG 1 -8.477 -5.917 -6.316 1.00 0.00 LIG
9835ATOM 6932 C9 LIG 1 -1.191 -9.273 -2.292 1.00 0.00 LIG
9836ATOM 6933 C10 LIG 1 -8.891 -7.324 -5.938 1.00 0.00 LIG
9837ATOM 6934 C11 LIG 1 0.254 -9.650 -2.025 1.00 0.00 LIG
9838ATOM 6935 C12 LIG 1 -10.107 -7.723 -6.737 1.00 0.00 LIG
9839ATOM 6936 C13 LIG 1 0.449 -11.145 -2.191 1.00 0.00 LIG
9840ATOM 6937 C14 LIG 1 -10.527 -9.123 -6.353 1.00 0.00 LIG
9841ATOM 6938 C15 LIG 1 1.908 -11.519 -1.956 1.00 0.00 LIG
9842ATOM 6939 C16 LIG 1 -11.759 -9.515 -7.131 1.00 0.00 LIG
9843ATOM 6940 C17 LIG 1 2.075 -12.643 -0.967 1.00 0.00 LIG
9844ATOM 6941 H LIG 1 -5.485 -6.682 -3.080 1.00 0.00 LIG
9845ATOM 6942 H1 LIG 1 -4.731 -5.729 -4.361 1.00 0.00 LIG
9846ATOM 6943 H2 LIG 1 -4.445 -5.333 -1.355 1.00 0.00 LIG
9847ATOM 6944 H3 LIG 1 -3.998 -4.095 -2.522 1.00 0.00 LIG
9848ATOM 6945 H4 LIG 1 -6.046 -3.770 -3.787 1.00 0.00 LIG
9849ATOM 6946 H5 LIG 1 -6.635 -4.529 -2.311 1.00 0.00 LIG
9850ATOM 6947 H6 LIG 1 -2.038 -5.352 -2.000 1.00 0.00 LIG
9851ATOM 6948 H7 LIG 1 -2.519 -5.682 -3.666 1.00 0.00 LIG
9852ATOM 6949 H8 LIG 1 -8.369 -4.616 -3.985 1.00 0.00 LIG
9853ATOM 6950 H9 LIG 1 -7.805 -6.249 -3.630 1.00 0.00 LIG
9854ATOM 6951 H10 LIG 1 -3.318 -7.870 -3.134 1.00 0.00 LIG
9855ATOM 6952 H11 LIG 1 -3.252 -7.556 -1.395 1.00 0.00 LIG
9856ATOM 6953 H12 LIG 1 -6.448 -6.235 -5.718 1.00 0.00 LIG
9857ATOM 6954 H13 LIG 1 -6.868 -4.545 -5.985 1.00 0.00 LIG
9858ATOM 6955 H14 LIG 1 -0.836 -7.343 -1.445 1.00 0.00 LIG
9859ATOM 6956 H15 LIG 1 -0.801 -7.386 -3.205 1.00 0.00 LIG
9860ATOM 6957 H16 LIG 1 -8.282 -5.879 -7.391 1.00 0.00 LIG
9861ATOM 6958 H17 LIG 1 -9.295 -5.222 -6.107 1.00 0.00 LIG
9862ATOM 6959 H18 LIG 1 -1.524 -9.694 -3.244 1.00 0.00 LIG
9863ATOM 6960 H19 LIG 1 -1.831 -9.682 -1.508 1.00 0.00 LIG
9864ATOM 6961 H20 LIG 1 -9.130 -7.386 -4.874 1.00 0.00 LIG
9865ATOM 6962 H21 LIG 1 -8.070 -8.020 -6.132 1.00 0.00 LIG
9866ATOM 6963 H22 LIG 1 0.529 -9.348 -1.011 1.00 0.00 LIG
9867ATOM 6964 H23 LIG 1 0.913 -9.111 -2.709 1.00 0.00 LIG
9868ATOM 6965 H24 LIG 1 -9.883 -7.680 -7.806 1.00 0.00 LIG
9869ATOM 6966 H25 LIG 1 -10.924 -7.022 -6.543 1.00 0.00 LIG
9870ATOM 6967 H26 LIG 1 0.163 -11.432 -3.206 1.00 0.00 LIG
9871ATOM 6968 H27 LIG 1 -0.228 -11.669 -1.512 1.00 0.00 LIG
9872ATOM 6969 H28 LIG 1 -10.736 -9.169 -5.282 1.00 0.00 LIG
9873ATOM 6970 H29 LIG 1 -9.715 -9.825 -6.564 1.00 0.00 LIG
9874ATOM 6971 H30 LIG 1 2.451 -10.657 -1.560 1.00 0.00 LIG
9875ATOM 6972 H31 LIG 1 2.383 -11.815 -2.896 1.00 0.00 LIG
9876ATOM 6973 H32 LIG 1 -11.555 -9.488 -8.205 1.00 0.00 LIG
9877ATOM 6974 H33 LIG 1 -12.580 -8.826 -6.917 1.00 0.00 LIG
9878ATOM 6975 H34 LIG 1 -12.074 -10.526 -6.861 1.00 0.00 LIG
9879ATOM 6976 H35 LIG 1 1.476 -14.442 -0.657 1.00 0.00 LIG
9880TER
9881REMARK Energy: -69.7822
9882REMARK SimpleFitness: -69.7822
9883REMARK FullFitness: -1963.4534
9884REMARK InterFull: -47.0951
9885REMARK IntraFull: -38.8673
9886REMARK solvFull: -2217.39
9887REMARK surfFull: 339.899
9888REMARK extraFull: 0.0
9889REMARK deltaGcompsolvpol: -2217.39
9890REMARK deltaGcompsolvnonpol: 339.899
9891REMARK deltaGprotsolvpol: -2238.93
9892REMARK deltaGprotsolvnonpol: 342.183
9893REMARK deltaGligsolvpol: -5.2784
9894REMARK deltaGligsolvnonpol: 7.67423
9895REMARK deltaGvdw: -47.0951
9896REMARK deltaGelec: 0.0
9897REMARK deltaG: -7.7459593
9898REMARK Cluster: 19
9899REMARK ClusterRank: 1
9900ATOM 6921 O LIG 1 1.248 -13.674 -1.268 1.00 0.00 LIG
9901ATOM 6922 O1 LIG 1 2.991 -12.721 -0.197 1.00 0.00 LIG
9902ATOM 6923 C LIG 1 -5.163 -5.633 -3.351 1.00 0.00 LIG
9903ATOM 6924 C1 LIG 1 -4.122 -5.143 -2.372 1.00 0.00 LIG
9904ATOM 6925 C2 LIG 1 -6.339 -4.680 -3.342 1.00 0.00 LIG
9905ATOM 6926 C3 LIG 1 -2.795 -5.818 -2.610 1.00 0.00 LIG
9906ATOM 6927 C4 LIG 1 -7.523 -5.253 -4.090 1.00 0.00 LIG
9907ATOM 6928 C5 LIG 1 -2.789 -7.311 -2.352 1.00 0.00 LIG
9908ATOM 6929 C6 LIG 1 -7.233 -5.443 -5.568 1.00 0.00 LIG
9909ATOM 6930 C7 LIG 1 -1.340 -7.756 -2.326 1.00 0.00 LIG
9910ATOM 6931 C8 LIG 1 -8.479 -5.875 -6.315 1.00 0.00 LIG
9911ATOM 6932 C9 LIG 1 -1.209 -9.258 -2.295 1.00 0.00 LIG
9912ATOM 6933 C10 LIG 1 -8.883 -7.287 -5.945 1.00 0.00 LIG
9913ATOM 6934 C11 LIG 1 0.236 -9.634 -2.030 1.00 0.00 LIG
9914ATOM 6935 C12 LIG 1 -10.115 -7.684 -6.722 1.00 0.00 LIG
9915ATOM 6936 C13 LIG 1 0.433 -11.128 -2.198 1.00 0.00 LIG
9916ATOM 6937 C14 LIG 1 -10.517 -9.090 -6.342 1.00 0.00 LIG
9917ATOM 6938 C15 LIG 1 1.893 -11.502 -1.967 1.00 0.00 LIG
9918ATOM 6939 C16 LIG 1 -11.770 -9.477 -7.089 1.00 0.00 LIG
9919ATOM 6940 C17 LIG 1 2.061 -12.630 -0.982 1.00 0.00 LIG
9920ATOM 6941 H LIG 1 -5.490 -6.640 -3.080 1.00 0.00 LIG
9921ATOM 6942 H1 LIG 1 -4.728 -5.684 -4.353 1.00 0.00 LIG
9922ATOM 6943 H2 LIG 1 -4.449 -5.307 -1.343 1.00 0.00 LIG
9923ATOM 6944 H3 LIG 1 -3.990 -4.065 -2.500 1.00 0.00 LIG
9924ATOM 6945 H4 LIG 1 -6.043 -3.726 -3.786 1.00 0.00 LIG
9925ATOM 6946 H5 LIG 1 -6.636 -4.481 -2.309 1.00 0.00 LIG
9926ATOM 6947 H6 LIG 1 -2.039 -5.339 -1.982 1.00 0.00 LIG
9927ATOM 6948 H7 LIG 1 -2.521 -5.652 -3.651 1.00 0.00 LIG
9928ATOM 6949 H8 LIG 1 -8.368 -4.569 -3.983 1.00 0.00 LIG
9929ATOM 6950 H9 LIG 1 -7.808 -6.201 -3.628 1.00 0.00 LIG
9930ATOM 6951 H10 LIG 1 -3.334 -7.840 -3.139 1.00 0.00 LIG
9931ATOM 6952 H11 LIG 1 -3.268 -7.540 -1.397 1.00 0.00 LIG
9932ATOM 6953 H12 LIG 1 -6.448 -6.188 -5.716 1.00 0.00 LIG
9933ATOM 6954 H13 LIG 1 -6.874 -4.499 -5.985 1.00 0.00 LIG
9934ATOM 6955 H14 LIG 1 -0.851 -7.331 -1.446 1.00 0.00 LIG
9935ATOM 6956 H15 LIG 1 -0.817 -7.371 -3.205 1.00 0.00 LIG
9936ATOM 6957 H16 LIG 1 -8.288 -5.830 -7.390 1.00 0.00 LIG
9937ATOM 6958 H17 LIG 1 -9.301 -5.187 -6.100 1.00 0.00 LIG
9938ATOM 6959 H18 LIG 1 -1.542 -9.677 -3.248 1.00 0.00 LIG
9939ATOM 6960 H19 LIG 1 -1.849 -9.668 -1.511 1.00 0.00 LIG
9940ATOM 6961 H20 LIG 1 -9.099 -7.364 -4.877 1.00 0.00 LIG
9941ATOM 6962 H21 LIG 1 -8.063 -7.978 -6.164 1.00 0.00 LIG
9942ATOM 6963 H22 LIG 1 0.512 -9.334 -1.015 1.00 0.00 LIG
9943ATOM 6964 H23 LIG 1 0.895 -9.093 -2.712 1.00 0.00 LIG
9944ATOM 6965 H24 LIG 1 -9.917 -7.629 -7.796 1.00 0.00 LIG
9945ATOM 6966 H25 LIG 1 -10.932 -6.991 -6.504 1.00 0.00 LIG
9946ATOM 6967 H26 LIG 1 0.144 -11.416 -3.212 1.00 0.00 LIG
9947ATOM 6968 H27 LIG 1 -0.242 -11.653 -1.518 1.00 0.00 LIG
9948ATOM 6969 H28 LIG 1 -10.697 -9.150 -5.265 1.00 0.00 LIG
9949ATOM 6970 H29 LIG 1 -9.709 -9.786 -6.580 1.00 0.00 LIG
9950ATOM 6971 H30 LIG 1 2.436 -10.642 -1.568 1.00 0.00 LIG
9951ATOM 6972 H31 LIG 1 2.367 -11.795 -2.908 1.00 0.00 LIG
9952ATOM 6973 H32 LIG 1 -11.599 -9.434 -8.168 1.00 0.00 LIG
9953ATOM 6974 H33 LIG 1 -12.587 -8.792 -6.844 1.00 0.00 LIG
9954ATOM 6975 H34 LIG 1 -12.075 -10.492 -6.823 1.00 0.00 LIG
9955ATOM 6976 H35 LIG 1 1.463 -14.430 -0.677 1.00 0.00 LIG
9956TER
9957REMARK Energy: -57.5203
9958REMARK SimpleFitness: -57.5203
9959REMARK FullFitness: -1948.6154
9960REMARK InterFull: -42.3395
9961REMARK IntraFull: -30.2499
9962REMARK solvFull: -2216.03
9963REMARK surfFull: 340.004
9964REMARK extraFull: 0.0
9965REMARK deltaGcompsolvpol: -2216.03
9966REMARK deltaGcompsolvnonpol: 340.004
9967REMARK deltaGprotsolvpol: -2238.93
9968REMARK deltaGprotsolvnonpol: 342.183
9969REMARK deltaGligsolvpol: -5.24232
9970REMARK deltaGligsolvnonpol: 8.08521
9971REMARK deltaGvdw: -42.3395
9972REMARK deltaGelec: 0.0
9973REMARK deltaG: -7.2440085
9974REMARK Cluster: 19
9975REMARK ClusterRank: 2
9976ATOM 6921 O LIG 1 0.051 -13.150 -1.793 1.00 0.00 LIG
9977ATOM 6922 O1 LIG 1 1.576 -11.965 -0.621 1.00 0.00 LIG
9978ATOM 6923 C LIG 1 -4.458 -5.172 -4.351 1.00 0.00 LIG
9979ATOM 6924 C1 LIG 1 -4.311 -4.924 -2.863 1.00 0.00 LIG
9980ATOM 6925 C2 LIG 1 -5.751 -4.614 -4.900 1.00 0.00 LIG
9981ATOM 6926 C3 LIG 1 -3.111 -5.662 -2.293 1.00 0.00 LIG
9982ATOM 6927 C4 LIG 1 -6.945 -5.419 -4.427 1.00 0.00 LIG
9983ATOM 6928 C5 LIG 1 -3.399 -7.143 -2.111 1.00 0.00 LIG
9984ATOM 6929 C6 LIG 1 -8.146 -5.133 -5.307 1.00 0.00 LIG
9985ATOM 6930 C7 LIG 1 -2.774 -8.020 -3.183 1.00 0.00 LIG
9986ATOM 6931 C8 LIG 1 -8.113 -5.926 -6.600 1.00 0.00 LIG
9987ATOM 6932 C9 LIG 1 -1.280 -8.229 -3.076 1.00 0.00 LIG
9988ATOM 6933 C10 LIG 1 -8.576 -7.348 -6.362 1.00 0.00 LIG
9989ATOM 6934 C11 LIG 1 -0.898 -8.921 -1.787 1.00 0.00 LIG
9990ATOM 6935 C12 LIG 1 -8.544 -8.113 -7.664 1.00 0.00 LIG
9991ATOM 6936 C13 LIG 1 0.485 -9.536 -1.865 1.00 0.00 LIG
9992ATOM 6937 C14 LIG 1 -9.104 -9.500 -7.455 1.00 0.00 LIG
9993ATOM 6938 C15 LIG 1 0.454 -10.926 -2.497 1.00 0.00 LIG
9994ATOM 6939 C16 LIG 1 -8.998 -10.285 -8.740 1.00 0.00 LIG
9995ATOM 6940 C17 LIG 1 0.723 -12.015 -1.491 1.00 0.00 LIG
9996ATOM 6941 H LIG 1 -4.435 -6.237 -4.569 1.00 0.00 LIG
9997ATOM 6942 H1 LIG 1 -3.613 -4.714 -4.872 1.00 0.00 LIG
9998ATOM 6943 H2 LIG 1 -5.210 -5.226 -2.324 1.00 0.00 LIG
9999ATOM 6944 H3 LIG 1 -4.185 -3.850 -2.700 1.00 0.00 LIG
10000ATOM 6945 H4 LIG 1 -5.696 -4.641 -5.991 1.00 0.00 LIG
10001ATOM 6946 H5 LIG 1 -5.869 -3.567 -4.605 1.00 0.00 LIG
10002ATOM 6947 H6 LIG 1 -2.896 -5.232 -1.312 1.00 0.00 LIG
10003ATOM 6948 H7 LIG 1 -2.233 -5.504 -2.917 1.00 0.00 LIG
10004ATOM 6949 H8 LIG 1 -7.180 -5.139 -3.397 1.00 0.00 LIG
10005ATOM 6950 H9 LIG 1 -6.709 -6.486 -4.430 1.00 0.00 LIG
10006ATOM 6951 H10 LIG 1 -4.480 -7.302 -2.123 1.00 0.00 LIG
10007ATOM 6952 H11 LIG 1 -3.053 -7.460 -1.127 1.00 0.00 LIG
10008ATOM 6953 H12 LIG 1 -8.181 -4.063 -5.531 1.00 0.00 LIG
10009ATOM 6954 H13 LIG 1 -9.059 -5.390 -4.769 1.00 0.00 LIG
10010ATOM 6955 H14 LIG 1 -2.983 -7.610 -4.171 1.00 0.00 LIG
10011ATOM 6956 H15 LIG 1 -3.251 -8.999 -3.135 1.00 0.00 LIG
10012ATOM 6957 H16 LIG 1 -7.112 -5.925 -7.039 1.00 0.00 LIG
10013ATOM 6958 H17 LIG 1 -8.787 -5.458 -7.323 1.00 0.00 LIG
10014ATOM 6959 H18 LIG 1 -0.745 -7.282 -3.167 1.00 0.00 LIG
10015ATOM 6960 H19 LIG 1 -0.988 -8.852 -3.920 1.00 0.00 LIG
10016ATOM 6961 H20 LIG 1 -9.592 -7.343 -5.958 1.00 0.00 LIG
10017ATOM 6962 H21 LIG 1 -7.936 -7.847 -5.630 1.00 0.00 LIG
10018ATOM 6963 H22 LIG 1 -1.634 -9.688 -1.536 1.00 0.00 LIG
10019ATOM 6964 H23 LIG 1 -0.904 -8.179 -0.985 1.00 0.00 LIG
10020ATOM 6965 H24 LIG 1 -7.516 -8.178 -8.028 1.00 0.00 LIG
10021ATOM 6966 H25 LIG 1 -9.129 -7.587 -8.423 1.00 0.00 LIG
10022ATOM 6967 H26 LIG 1 0.890 -9.567 -0.853 1.00 0.00 LIG
10023ATOM 6968 H27 LIG 1 1.126 -8.879 -2.455 1.00 0.00 LIG
10024ATOM 6969 H28 LIG 1 -10.149 -9.436 -7.140 1.00 0.00 LIG
10025ATOM 6970 H29 LIG 1 -8.550 -10.010 -6.663 1.00 0.00 LIG
10026ATOM 6971 H30 LIG 1 1.244 -11.016 -3.244 1.00 0.00 LIG
10027ATOM 6972 H31 LIG 1 -0.506 -11.096 -2.992 1.00 0.00 LIG
10028ATOM 6973 H32 LIG 1 -7.954 -10.369 -9.050 1.00 0.00 LIG
10029ATOM 6974 H33 LIG 1 -9.555 -9.787 -9.538 1.00 0.00 LIG
10030ATOM 6975 H34 LIG 1 -9.404 -11.291 -8.606 1.00 0.00 LIG
10031ATOM 6976 H35 LIG 1 0.296 -13.853 -1.154 1.00 0.00 LIG
10032TER
10033REMARK Energy: -62.6696
10034REMARK SimpleFitness: -62.6696
10035REMARK FullFitness: -1963.2717
10036REMARK InterFull: -43.5513
10037REMARK IntraFull: -31.5306
10038REMARK solvFull: -2228.42
10039REMARK surfFull: 340.23
10040REMARK extraFull: 0.0
10041REMARK deltaGcompsolvpol: -2228.42
10042REMARK deltaGcompsolvnonpol: 340.23
10043REMARK deltaGprotsolvpol: -2238.93
10044REMARK deltaGprotsolvnonpol: 342.183
10045REMARK deltaGligsolvpol: -5.21624
10046REMARK deltaGligsolvnonpol: 7.96263
10047REMARK deltaGvdw: -43.5513
10048REMARK deltaGelec: 0.0
10049REMARK deltaG: -8.0855255
10050REMARK Cluster: 20
10051REMARK ClusterRank: 0
10052ATOM 6921 O LIG 1 -3.492 2.509 -3.558 1.00 0.00 LIG
10053ATOM 6922 O1 LIG 1 -1.829 1.629 -2.297 1.00 0.00 LIG
10054ATOM 6923 C LIG 1 -2.549 -8.009 -3.590 1.00 0.00 LIG
10055ATOM 6924 C1 LIG 1 -2.890 -6.779 -2.788 1.00 0.00 LIG
10056ATOM 6925 C2 LIG 1 -1.180 -8.562 -3.302 1.00 0.00 LIG
10057ATOM 6926 C3 LIG 1 -3.656 -5.817 -3.679 1.00 0.00 LIG
10058ATOM 6927 C4 LIG 1 -0.963 -9.016 -1.878 1.00 0.00 LIG
10059ATOM 6928 C5 LIG 1 -4.700 -5.031 -2.921 1.00 0.00 LIG
10060ATOM 6929 C6 LIG 1 0.473 -9.472 -1.671 1.00 0.00 LIG
10061ATOM 6930 C7 LIG 1 -4.177 -4.345 -1.673 1.00 0.00 LIG
10062ATOM 6931 C8 LIG 1 0.862 -10.748 -2.409 1.00 0.00 LIG
10063ATOM 6932 C9 LIG 1 -3.097 -3.310 -1.923 1.00 0.00 LIG
10064ATOM 6933 C10 LIG 1 0.621 -11.995 -1.587 1.00 0.00 LIG
10065ATOM 6934 C11 LIG 1 -3.573 -2.226 -2.866 1.00 0.00 LIG
10066ATOM 6935 C12 LIG 1 0.927 -13.255 -2.370 1.00 0.00 LIG
10067ATOM 6936 C13 LIG 1 -2.796 -0.955 -2.613 1.00 0.00 LIG
10068ATOM 6937 C14 LIG 1 2.412 -13.431 -2.599 1.00 0.00 LIG
10069ATOM 6938 C15 LIG 1 -3.358 0.163 -3.465 1.00 0.00 LIG
10070ATOM 6939 C16 LIG 1 2.659 -14.760 -3.271 1.00 0.00 LIG
10071ATOM 6940 C17 LIG 1 -2.822 1.480 -2.990 1.00 0.00 LIG
10072ATOM 6941 H LIG 1 -2.583 -7.773 -4.657 1.00 0.00 LIG
10073ATOM 6942 H1 LIG 1 -3.301 -8.778 -3.401 1.00 0.00 LIG
10074ATOM 6943 H2 LIG 1 -1.985 -6.292 -2.416 1.00 0.00 LIG
10075ATOM 6944 H3 LIG 1 -3.493 -7.078 -1.925 1.00 0.00 LIG
10076ATOM 6945 H4 LIG 1 -0.423 -7.820 -3.572 1.00 0.00 LIG
10077ATOM 6946 H5 LIG 1 -1.067 -9.421 -3.962 1.00 0.00 LIG
10078ATOM 6947 H6 LIG 1 -4.165 -6.364 -4.475 1.00 0.00 LIG
10079ATOM 6948 H7 LIG 1 -2.955 -5.138 -4.168 1.00 0.00 LIG
10080ATOM 6949 H8 LIG 1 -1.663 -9.813 -1.627 1.00 0.00 LIG
10081ATOM 6950 H9 LIG 1 -1.156 -8.183 -1.198 1.00 0.00 LIG
10082ATOM 6951 H10 LIG 1 -5.496 -5.718 -2.626 1.00 0.00 LIG
10083ATOM 6952 H11 LIG 1 -5.161 -4.303 -3.594 1.00 0.00 LIG
10084ATOM 6953 H12 LIG 1 0.649 -9.611 -0.604 1.00 0.00 LIG
10085ATOM 6954 H13 LIG 1 1.130 -8.664 -2.002 1.00 0.00 LIG
10086ATOM 6955 H14 LIG 1 -3.810 -5.081 -0.954 1.00 0.00 LIG
10087ATOM 6956 H15 LIG 1 -5.028 -3.860 -1.196 1.00 0.00 LIG
10088ATOM 6957 H16 LIG 1 1.925 -10.687 -2.650 1.00 0.00 LIG
10089ATOM 6958 H17 LIG 1 0.320 -10.846 -3.350 1.00 0.00 LIG
10090ATOM 6959 H18 LIG 1 -2.192 -3.778 -2.317 1.00 0.00 LIG
10091ATOM 6960 H19 LIG 1 -2.827 -2.862 -0.962 1.00 0.00 LIG
10092ATOM 6961 H20 LIG 1 -0.428 -12.033 -1.301 1.00 0.00 LIG
10093ATOM 6962 H21 LIG 1 1.217 -11.963 -0.671 1.00 0.00 LIG
10094ATOM 6963 H22 LIG 1 -4.637 -2.036 -2.710 1.00 0.00 LIG
10095ATOM 6964 H23 LIG 1 -3.455 -2.543 -3.905 1.00 0.00 LIG
10096ATOM 6965 H24 LIG 1 0.402 -13.236 -3.329 1.00 0.00 LIG
10097ATOM 6966 H25 LIG 1 0.552 -14.114 -1.811 1.00 0.00 LIG
10098ATOM 6967 H26 LIG 1 -1.737 -1.108 -2.831 1.00 0.00 LIG
10099ATOM 6968 H27 LIG 1 -2.857 -0.699 -1.553 1.00 0.00 LIG
10100ATOM 6969 H28 LIG 1 2.941 -13.396 -1.643 1.00 0.00 LIG
10101ATOM 6970 H29 LIG 1 2.803 -12.628 -3.228 1.00 0.00 LIG
10102ATOM 6971 H30 LIG 1 -4.449 0.174 -3.380 1.00 0.00 LIG
10103ATOM 6972 H31 LIG 1 -3.078 0.020 -4.512 1.00 0.00 LIG
10104ATOM 6973 H32 LIG 1 2.122 -14.813 -4.222 1.00 0.00 LIG
10105ATOM 6974 H33 LIG 1 2.314 -15.579 -2.635 1.00 0.00 LIG
10106ATOM 6975 H34 LIG 1 3.726 -14.897 -3.466 1.00 0.00 LIG
10107ATOM 6976 H35 LIG 1 -3.081 3.356 -3.288 1.00 0.00 LIG
10108TER
10109REMARK Energy: -62.6698
10110REMARK SimpleFitness: -62.6698
10111REMARK FullFitness: -1963.2712
10112REMARK InterFull: -43.549
10113REMARK IntraFull: -31.5323
10114REMARK solvFull: -2228.42
10115REMARK surfFull: 340.23
10116REMARK extraFull: 0.0
10117REMARK deltaGcompsolvpol: -2228.42
10118REMARK deltaGcompsolvnonpol: 340.23
10119REMARK deltaGprotsolvpol: -2238.93
10120REMARK deltaGprotsolvnonpol: 342.183
10121REMARK deltaGligsolvpol: -5.21651
10122REMARK deltaGligsolvnonpol: 7.96235
10123REMARK deltaGvdw: -43.549
10124REMARK deltaGelec: 0.0
10125REMARK deltaG: -8.085264
10126REMARK Cluster: 20
10127REMARK ClusterRank: 1
10128ATOM 6921 O LIG 1 -3.493 2.508 -3.558 1.00 0.00 LIG
10129ATOM 6922 O1 LIG 1 -1.829 1.629 -2.297 1.00 0.00 LIG
10130ATOM 6923 C LIG 1 -2.548 -8.010 -3.589 1.00 0.00 LIG
10131ATOM 6924 C1 LIG 1 -2.890 -6.780 -2.787 1.00 0.00 LIG
10132ATOM 6925 C2 LIG 1 -1.180 -8.563 -3.302 1.00 0.00 LIG
10133ATOM 6926 C3 LIG 1 -3.655 -5.818 -3.678 1.00 0.00 LIG
10134ATOM 6927 C4 LIG 1 -0.962 -9.017 -1.878 1.00 0.00 LIG
10135ATOM 6928 C5 LIG 1 -4.700 -5.031 -2.921 1.00 0.00 LIG
10136ATOM 6929 C6 LIG 1 0.474 -9.473 -1.671 1.00 0.00 LIG
10137ATOM 6930 C7 LIG 1 -4.176 -4.346 -1.673 1.00 0.00 LIG
10138ATOM 6931 C8 LIG 1 0.862 -10.749 -2.409 1.00 0.00 LIG
10139ATOM 6932 C9 LIG 1 -3.096 -3.310 -1.922 1.00 0.00 LIG
10140ATOM 6933 C10 LIG 1 0.621 -11.996 -1.587 1.00 0.00 LIG
10141ATOM 6934 C11 LIG 1 -3.572 -2.226 -2.866 1.00 0.00 LIG
10142ATOM 6935 C12 LIG 1 0.926 -13.255 -2.371 1.00 0.00 LIG
10143ATOM 6936 C13 LIG 1 -2.795 -0.955 -2.613 1.00 0.00 LIG
10144ATOM 6937 C14 LIG 1 2.411 -13.435 -2.595 1.00 0.00 LIG
10145ATOM 6938 C15 LIG 1 -3.358 0.162 -3.465 1.00 0.00 LIG
10146ATOM 6939 C16 LIG 1 2.657 -14.763 -3.270 1.00 0.00 LIG
10147ATOM 6940 C17 LIG 1 -2.823 1.480 -2.990 1.00 0.00 LIG
10148ATOM 6941 H LIG 1 -2.584 -7.774 -4.656 1.00 0.00 LIG
10149ATOM 6942 H1 LIG 1 -3.301 -8.779 -3.400 1.00 0.00 LIG
10150ATOM 6943 H2 LIG 1 -1.984 -6.293 -2.416 1.00 0.00 LIG
10151ATOM 6944 H3 LIG 1 -3.492 -7.079 -1.924 1.00 0.00 LIG
10152ATOM 6945 H4 LIG 1 -0.423 -7.821 -3.572 1.00 0.00 LIG
10153ATOM 6946 H5 LIG 1 -1.067 -9.423 -3.961 1.00 0.00 LIG
10154ATOM 6947 H6 LIG 1 -4.164 -6.365 -4.474 1.00 0.00 LIG
10155ATOM 6948 H7 LIG 1 -2.954 -5.138 -4.167 1.00 0.00 LIG
10156ATOM 6949 H8 LIG 1 -1.662 -9.814 -1.627 1.00 0.00 LIG
10157ATOM 6950 H9 LIG 1 -1.155 -8.185 -1.197 1.00 0.00 LIG
10158ATOM 6951 H10 LIG 1 -5.495 -5.719 -2.626 1.00 0.00 LIG
10159ATOM 6952 H11 LIG 1 -5.160 -4.303 -3.594 1.00 0.00 LIG
10160ATOM 6953 H12 LIG 1 0.650 -9.612 -0.604 1.00 0.00 LIG
10161ATOM 6954 H13 LIG 1 1.131 -8.665 -2.002 1.00 0.00 LIG
10162ATOM 6955 H14 LIG 1 -3.810 -5.081 -0.953 1.00 0.00 LIG
10163ATOM 6956 H15 LIG 1 -5.028 -3.860 -1.197 1.00 0.00 LIG
10164ATOM 6957 H16 LIG 1 1.927 -10.689 -2.649 1.00 0.00 LIG
10165ATOM 6958 H17 LIG 1 0.322 -10.847 -3.350 1.00 0.00 LIG
10166ATOM 6959 H18 LIG 1 -2.191 -3.778 -2.316 1.00 0.00 LIG
10167ATOM 6960 H19 LIG 1 -2.827 -2.862 -0.962 1.00 0.00 LIG
10168ATOM 6961 H20 LIG 1 -0.429 -12.033 -1.302 1.00 0.00 LIG
10169ATOM 6962 H21 LIG 1 1.215 -11.965 -0.671 1.00 0.00 LIG
10170ATOM 6963 H22 LIG 1 -4.636 -2.037 -2.710 1.00 0.00 LIG
10171ATOM 6964 H23 LIG 1 -3.454 -2.543 -3.905 1.00 0.00 LIG
10172ATOM 6965 H24 LIG 1 0.404 -13.234 -3.331 1.00 0.00 LIG
10173ATOM 6966 H25 LIG 1 0.547 -14.115 -1.814 1.00 0.00 LIG
10174ATOM 6967 H26 LIG 1 -1.737 -1.108 -2.830 1.00 0.00 LIG
10175ATOM 6968 H27 LIG 1 -2.857 -0.699 -1.552 1.00 0.00 LIG
10176ATOM 6969 H28 LIG 1 2.937 -13.404 -1.637 1.00 0.00 LIG
10177ATOM 6970 H29 LIG 1 2.807 -12.631 -3.221 1.00 0.00 LIG
10178ATOM 6971 H30 LIG 1 -4.448 0.173 -3.380 1.00 0.00 LIG
10179ATOM 6972 H31 LIG 1 -3.078 0.019 -4.511 1.00 0.00 LIG
10180ATOM 6973 H32 LIG 1 2.123 -14.812 -4.223 1.00 0.00 LIG
10181ATOM 6974 H33 LIG 1 2.309 -15.583 -2.637 1.00 0.00 LIG
10182ATOM 6975 H34 LIG 1 3.724 -14.902 -3.462 1.00 0.00 LIG
10183ATOM 6976 H35 LIG 1 -3.082 3.356 -3.289 1.00 0.00 LIG
10184TER
10185REMARK Energy: -62.6698
10186REMARK SimpleFitness: -62.6698
10187REMARK FullFitness: -1963.271
10188REMARK InterFull: -43.5519
10189REMARK IntraFull: -31.5291
10190REMARK solvFull: -2228.42
10191REMARK surfFull: 340.23
10192REMARK extraFull: 0.0
10193REMARK deltaGcompsolvpol: -2228.42
10194REMARK deltaGcompsolvnonpol: 340.23
10195REMARK deltaGprotsolvpol: -2238.93
10196REMARK deltaGprotsolvnonpol: 342.183
10197REMARK deltaGligsolvpol: -5.2164
10198REMARK deltaGligsolvnonpol: 7.96243
10199REMARK deltaGvdw: -43.5519
10200REMARK deltaGelec: 0.0
10201REMARK deltaG: -8.085553
10202REMARK Cluster: 20
10203REMARK ClusterRank: 2
10204ATOM 6921 O LIG 1 -3.493 2.507 -3.558 1.00 0.00 LIG
10205ATOM 6922 O1 LIG 1 -1.830 1.629 -2.296 1.00 0.00 LIG
10206ATOM 6923 C LIG 1 -2.548 -8.010 -3.589 1.00 0.00 LIG
10207ATOM 6924 C1 LIG 1 -2.890 -6.780 -2.787 1.00 0.00 LIG
10208ATOM 6925 C2 LIG 1 -1.180 -8.563 -3.302 1.00 0.00 LIG
10209ATOM 6926 C3 LIG 1 -3.655 -5.818 -3.678 1.00 0.00 LIG
10210ATOM 6927 C4 LIG 1 -0.962 -9.017 -1.878 1.00 0.00 LIG
10211ATOM 6928 C5 LIG 1 -4.700 -5.031 -2.921 1.00 0.00 LIG
10212ATOM 6929 C6 LIG 1 0.475 -9.474 -1.672 1.00 0.00 LIG
10213ATOM 6930 C7 LIG 1 -4.177 -4.346 -1.672 1.00 0.00 LIG
10214ATOM 6931 C8 LIG 1 0.862 -10.750 -2.410 1.00 0.00 LIG
10215ATOM 6932 C9 LIG 1 -3.096 -3.310 -1.922 1.00 0.00 LIG
10216ATOM 6933 C10 LIG 1 0.621 -11.996 -1.588 1.00 0.00 LIG
10217ATOM 6934 C11 LIG 1 -3.573 -2.226 -2.866 1.00 0.00 LIG
10218ATOM 6935 C12 LIG 1 0.926 -13.256 -2.371 1.00 0.00 LIG
10219ATOM 6936 C13 LIG 1 -2.795 -0.956 -2.613 1.00 0.00 LIG
10220ATOM 6937 C14 LIG 1 2.411 -13.435 -2.594 1.00 0.00 LIG
10221ATOM 6938 C15 LIG 1 -3.358 0.161 -3.465 1.00 0.00 LIG
10222ATOM 6939 C16 LIG 1 2.658 -14.763 -3.271 1.00 0.00 LIG
10223ATOM 6940 C17 LIG 1 -2.823 1.480 -2.990 1.00 0.00 LIG
10224ATOM 6941 H LIG 1 -2.584 -7.774 -4.656 1.00 0.00 LIG
10225ATOM 6942 H1 LIG 1 -3.301 -8.779 -3.400 1.00 0.00 LIG
10226ATOM 6943 H2 LIG 1 -1.984 -6.293 -2.415 1.00 0.00 LIG
10227ATOM 6944 H3 LIG 1 -3.492 -7.079 -1.924 1.00 0.00 LIG
10228ATOM 6945 H4 LIG 1 -0.422 -7.822 -3.572 1.00 0.00 LIG
10229ATOM 6946 H5 LIG 1 -1.067 -9.423 -3.961 1.00 0.00 LIG
10230ATOM 6947 H6 LIG 1 -4.163 -6.364 -4.475 1.00 0.00 LIG
10231ATOM 6948 H7 LIG 1 -2.953 -5.138 -4.166 1.00 0.00 LIG
10232ATOM 6949 H8 LIG 1 -1.662 -9.814 -1.627 1.00 0.00 LIG
10233ATOM 6950 H9 LIG 1 -1.154 -8.185 -1.197 1.00 0.00 LIG
10234ATOM 6951 H10 LIG 1 -5.495 -5.719 -2.626 1.00 0.00 LIG
10235ATOM 6952 H11 LIG 1 -5.160 -4.304 -3.594 1.00 0.00 LIG
10236ATOM 6953 H12 LIG 1 0.650 -9.612 -0.605 1.00 0.00 LIG
10237ATOM 6954 H13 LIG 1 1.131 -8.666 -2.003 1.00 0.00 LIG
10238ATOM 6955 H14 LIG 1 -3.810 -5.081 -0.953 1.00 0.00 LIG
10239ATOM 6956 H15 LIG 1 -5.028 -3.860 -1.196 1.00 0.00 LIG
10240ATOM 6957 H16 LIG 1 1.926 -10.689 -2.651 1.00 0.00 LIG
10241ATOM 6958 H17 LIG 1 0.321 -10.847 -3.351 1.00 0.00 LIG
10242ATOM 6959 H18 LIG 1 -2.191 -3.779 -2.316 1.00 0.00 LIG
10243ATOM 6960 H19 LIG 1 -2.827 -2.862 -0.961 1.00 0.00 LIG
10244ATOM 6961 H20 LIG 1 -0.429 -12.033 -1.302 1.00 0.00 LIG
10245ATOM 6962 H21 LIG 1 1.216 -11.965 -0.671 1.00 0.00 LIG
10246ATOM 6963 H22 LIG 1 -4.636 -2.037 -2.710 1.00 0.00 LIG
10247ATOM 6964 H23 LIG 1 -3.454 -2.544 -3.904 1.00 0.00 LIG
10248ATOM 6965 H24 LIG 1 0.405 -13.235 -3.332 1.00 0.00 LIG
10249ATOM 6966 H25 LIG 1 0.546 -14.115 -1.814 1.00 0.00 LIG
10250ATOM 6967 H26 LIG 1 -1.737 -1.109 -2.830 1.00 0.00 LIG
10251ATOM 6968 H27 LIG 1 -2.857 -0.700 -1.552 1.00 0.00 LIG
10252ATOM 6969 H28 LIG 1 2.936 -13.406 -1.636 1.00 0.00 LIG
10253ATOM 6970 H29 LIG 1 2.808 -12.631 -3.218 1.00 0.00 LIG
10254ATOM 6971 H30 LIG 1 -4.448 0.172 -3.381 1.00 0.00 LIG
10255ATOM 6972 H31 LIG 1 -3.077 0.019 -4.511 1.00 0.00 LIG
10256ATOM 6973 H32 LIG 1 2.125 -14.811 -4.224 1.00 0.00 LIG
10257ATOM 6974 H33 LIG 1 2.308 -15.584 -2.639 1.00 0.00 LIG
10258ATOM 6975 H34 LIG 1 3.725 -14.902 -3.461 1.00 0.00 LIG
10259ATOM 6976 H35 LIG 1 -3.083 3.355 -3.289 1.00 0.00 LIG
10260TER
10261REMARK Energy: -55.7012
10262REMARK SimpleFitness: -55.7012
10263REMARK FullFitness: -1956.9739
10264REMARK InterFull: -37.9799
10265REMARK IntraFull: -31.106
10266REMARK solvFull: -2228.01
10267REMARK surfFull: 340.122
10268REMARK extraFull: 0.0
10269REMARK deltaGcompsolvpol: -2228.01
10270REMARK deltaGcompsolvnonpol: 340.122
10271REMARK deltaGprotsolvpol: -2238.93
10272REMARK deltaGprotsolvnonpol: 342.183
10273REMARK deltaGligsolvpol: -5.23311
10274REMARK deltaGligsolvnonpol: 7.86172
10275REMARK deltaGvdw: -37.9799
10276REMARK deltaGelec: 0.0
10277REMARK deltaG: -7.533023
10278REMARK Cluster: 20
10279REMARK ClusterRank: 3
10280ATOM 6921 O LIG 1 -5.349 3.096 -5.033 1.00 0.00 LIG
10281ATOM 6922 O1 LIG 1 -3.556 3.351 -3.672 1.00 0.00 LIG
10282ATOM 6923 C LIG 1 -3.201 -7.374 -2.064 1.00 0.00 LIG
10283ATOM 6924 C1 LIG 1 -3.520 -5.900 -2.120 1.00 0.00 LIG
10284ATOM 6925 C2 LIG 1 -2.368 -7.806 -3.250 1.00 0.00 LIG
10285ATOM 6926 C3 LIG 1 -4.511 -5.575 -3.220 1.00 0.00 LIG
10286ATOM 6927 C4 LIG 1 -1.531 -9.001 -2.858 1.00 0.00 LIG
10287ATOM 6928 C5 LIG 1 -4.924 -4.119 -3.131 1.00 0.00 LIG
10288ATOM 6929 C6 LIG 1 -0.193 -8.518 -2.334 1.00 0.00 LIG
10289ATOM 6930 C7 LIG 1 -3.769 -3.224 -3.523 1.00 0.00 LIG
10290ATOM 6931 C8 LIG 1 0.674 -9.599 -1.711 1.00 0.00 LIG
10291ATOM 6932 C9 LIG 1 -4.142 -1.771 -3.391 1.00 0.00 LIG
10292ATOM 6933 C10 LIG 1 0.488 -10.990 -2.289 1.00 0.00 LIG
10293ATOM 6934 C11 LIG 1 -2.941 -0.870 -3.580 1.00 0.00 LIG
10294ATOM 6935 C12 LIG 1 1.454 -11.997 -1.699 1.00 0.00 LIG
10295ATOM 6936 C13 LIG 1 -3.252 0.591 -3.335 1.00 0.00 LIG
10296ATOM 6937 C14 LIG 1 2.795 -11.973 -2.406 1.00 0.00 LIG
10297ATOM 6938 C15 LIG 1 -4.269 1.126 -4.331 1.00 0.00 LIG
10298ATOM 6939 C16 LIG 1 3.820 -11.216 -1.598 1.00 0.00 LIG
10299ATOM 6940 C17 LIG 1 -4.344 2.626 -4.259 1.00 0.00 LIG
10300ATOM 6941 H LIG 1 -4.117 -7.967 -2.012 1.00 0.00 LIG
10301ATOM 6942 H1 LIG 1 -2.639 -7.560 -1.150 1.00 0.00 LIG
10302ATOM 6943 H2 LIG 1 -2.588 -5.348 -2.255 1.00 0.00 LIG
10303ATOM 6944 H3 LIG 1 -3.942 -5.592 -1.160 1.00 0.00 LIG
10304ATOM 6945 H4 LIG 1 -1.721 -6.993 -3.589 1.00 0.00 LIG
10305ATOM 6946 H5 LIG 1 -3.027 -8.070 -4.076 1.00 0.00 LIG
10306ATOM 6947 H6 LIG 1 -5.394 -6.209 -3.107 1.00 0.00 LIG
10307ATOM 6948 H7 LIG 1 -4.077 -5.780 -4.202 1.00 0.00 LIG
10308ATOM 6949 H8 LIG 1 -1.379 -9.631 -3.738 1.00 0.00 LIG
10309ATOM 6950 H9 LIG 1 -2.053 -9.588 -2.098 1.00 0.00 LIG
10310ATOM 6951 H10 LIG 1 -5.253 -3.884 -2.115 1.00 0.00 LIG
10311ATOM 6952 H11 LIG 1 -5.766 -3.934 -3.803 1.00 0.00 LIG
10312ATOM 6953 H12 LIG 1 -0.344 -7.728 -1.593 1.00 0.00 LIG
10313ATOM 6954 H13 LIG 1 0.353 -8.057 -3.160 1.00 0.00 LIG
10314ATOM 6955 H14 LIG 1 -3.489 -3.449 -4.553 1.00 0.00 LIG
10315ATOM 6956 H15 LIG 1 -2.897 -3.410 -2.894 1.00 0.00 LIG
10316ATOM 6957 H16 LIG 1 0.464 -9.638 -0.642 1.00 0.00 LIG
10317ATOM 6958 H17 LIG 1 1.713 -9.286 -1.804 1.00 0.00 LIG
10318ATOM 6959 H18 LIG 1 -4.494 -1.629 -2.384 1.00 0.00 LIG
10319ATOM 6960 H19 LIG 1 -4.954 -1.524 -4.078 1.00 0.00 LIG
10320ATOM 6961 H20 LIG 1 0.572 -10.984 -3.376 1.00 0.00 LIG
10321ATOM 6962 H21 LIG 1 -0.510 -11.336 -2.040 1.00 0.00 LIG
10322ATOM 6963 H22 LIG 1 -2.546 -0.988 -4.589 1.00 0.00 LIG
10323ATOM 6964 H23 LIG 1 -2.154 -1.181 -2.888 1.00 0.00 LIG
10324ATOM 6965 H24 LIG 1 1.020 -12.991 -1.841 1.00 0.00 LIG
10325ATOM 6966 H25 LIG 1 1.570 -11.841 -0.623 1.00 0.00 LIG
10326ATOM 6967 H26 LIG 1 -2.317 1.155 -3.400 1.00 0.00 LIG
10327ATOM 6968 H27 LIG 1 -3.619 0.724 -2.319 1.00 0.00 LIG
10328ATOM 6969 H28 LIG 1 2.706 -11.543 -3.406 1.00 0.00 LIG
10329ATOM 6970 H29 LIG 1 3.148 -13.001 -2.520 1.00 0.00 LIG
10330ATOM 6971 H30 LIG 1 -5.259 0.711 -4.121 1.00 0.00 LIG
10331ATOM 6972 H31 LIG 1 -3.974 0.856 -5.346 1.00 0.00 LIG
10332ATOM 6973 H32 LIG 1 4.804 -11.301 -2.062 1.00 0.00 LIG
10333ATOM 6974 H33 LIG 1 3.887 -11.629 -0.589 1.00 0.00 LIG
10334ATOM 6975 H34 LIG 1 3.572 -10.156 -1.529 1.00 0.00 LIG
10335ATOM 6976 H35 LIG 1 -5.355 4.076 -5.009 1.00 0.00 LIG
10336TER
10337REMARK Energy: -54.6274
10338REMARK SimpleFitness: -54.6274
10339REMARK FullFitness: -1956.3755
10340REMARK InterFull: -43.0636
10341REMARK IntraFull: -25.071
10342REMARK solvFull: -2228.5
10343REMARK surfFull: 340.259
10344REMARK extraFull: 0.0
10345REMARK deltaGcompsolvpol: -2228.5
10346REMARK deltaGcompsolvnonpol: 340.259
10347REMARK deltaGprotsolvpol: -2238.93
10348REMARK deltaGprotsolvnonpol: 342.183
10349REMARK deltaGligsolvpol: -5.23839
10350REMARK deltaGligsolvnonpol: 7.8705
10351REMARK deltaGvdw: -43.0636
10352REMARK deltaGelec: 0.0
10353REMARK deltaG: -8.031476
10354REMARK Cluster: 20
10355REMARK ClusterRank: 4
10356ATOM 6921 O LIG 1 -4.910 2.991 -4.744 1.00 0.00 LIG
10357ATOM 6922 O1 LIG 1 -3.125 3.445 -3.422 1.00 0.00 LIG
10358ATOM 6923 C LIG 1 -3.275 -7.361 -2.153 1.00 0.00 LIG
10359ATOM 6924 C1 LIG 1 -3.475 -5.863 -2.124 1.00 0.00 LIG
10360ATOM 6925 C2 LIG 1 -2.321 -7.777 -3.252 1.00 0.00 LIG
10361ATOM 6926 C3 LIG 1 -4.016 -5.338 -3.438 1.00 0.00 LIG
10362ATOM 6927 C4 LIG 1 -1.530 -8.989 -2.819 1.00 0.00 LIG
10363ATOM 6928 C5 LIG 1 -4.496 -3.905 -3.314 1.00 0.00 LIG
10364ATOM 6929 C6 LIG 1 -0.184 -8.523 -2.302 1.00 0.00 LIG
10365ATOM 6930 C7 LIG 1 -3.465 -3.016 -2.649 1.00 0.00 LIG
10366ATOM 6931 C8 LIG 1 0.680 -9.610 -1.690 1.00 0.00 LIG
10367ATOM 6932 C9 LIG 1 -3.594 -1.607 -3.174 1.00 0.00 LIG
10368ATOM 6933 C10 LIG 1 0.490 -10.995 -2.279 1.00 0.00 LIG
10369ATOM 6934 C11 LIG 1 -2.612 -0.703 -2.458 1.00 0.00 LIG
10370ATOM 6935 C12 LIG 1 1.457 -12.008 -1.702 1.00 0.00 LIG
10371ATOM 6936 C13 LIG 1 -2.673 0.771 -2.840 1.00 0.00 LIG
10372ATOM 6937 C14 LIG 1 2.798 -11.976 -2.408 1.00 0.00 LIG
10373ATOM 6938 C15 LIG 1 -3.784 1.141 -3.815 1.00 0.00 LIG
10374ATOM 6939 C16 LIG 1 3.821 -11.220 -1.596 1.00 0.00 LIG
10375ATOM 6940 C17 LIG 1 -3.878 2.637 -3.943 1.00 0.00 LIG
10376ATOM 6941 H LIG 1 -4.234 -7.868 -2.290 1.00 0.00 LIG
10377ATOM 6942 H1 LIG 1 -2.881 -7.670 -1.185 1.00 0.00 LIG
10378ATOM 6943 H2 LIG 1 -2.512 -5.396 -1.897 1.00 0.00 LIG
10379ATOM 6944 H3 LIG 1 -4.160 -5.606 -1.313 1.00 0.00 LIG
10380ATOM 6945 H4 LIG 1 -1.635 -6.963 -3.499 1.00 0.00 LIG
10381ATOM 6946 H5 LIG 1 -2.890 -8.011 -4.153 1.00 0.00 LIG
10382ATOM 6947 H6 LIG 1 -4.842 -5.967 -3.780 1.00 0.00 LIG
10383ATOM 6948 H7 LIG 1 -3.236 -5.380 -4.204 1.00 0.00 LIG
10384ATOM 6949 H8 LIG 1 -1.389 -9.644 -3.683 1.00 0.00 LIG
10385ATOM 6950 H9 LIG 1 -2.071 -9.545 -2.049 1.00 0.00 LIG
10386ATOM 6951 H10 LIG 1 -5.421 -3.874 -2.732 1.00 0.00 LIG
10387ATOM 6952 H11 LIG 1 -4.731 -3.528 -4.312 1.00 0.00 LIG
10388ATOM 6953 H12 LIG 1 -0.326 -7.733 -1.560 1.00 0.00 LIG
10389ATOM 6954 H13 LIG 1 0.361 -8.065 -3.131 1.00 0.00 LIG
10390ATOM 6955 H14 LIG 1 -2.458 -3.382 -2.846 1.00 0.00 LIG
10391ATOM 6956 H15 LIG 1 -3.604 -3.027 -1.565 1.00 0.00 LIG
10392ATOM 6957 H16 LIG 1 0.474 -9.657 -0.621 1.00 0.00 LIG
10393ATOM 6958 H17 LIG 1 1.719 -9.298 -1.785 1.00 0.00 LIG
10394ATOM 6959 H18 LIG 1 -4.623 -1.275 -3.030 1.00 0.00 LIG
10395ATOM 6960 H19 LIG 1 -3.382 -1.602 -4.242 1.00 0.00 LIG
10396ATOM 6961 H20 LIG 1 0.570 -10.979 -3.367 1.00 0.00 LIG
10397ATOM 6962 H21 LIG 1 -0.508 -11.341 -2.031 1.00 0.00 LIG
10398ATOM 6963 H22 LIG 1 -1.600 -1.069 -2.636 1.00 0.00 LIG
10399ATOM 6964 H23 LIG 1 -2.764 -0.793 -1.382 1.00 0.00 LIG
10400ATOM 6965 H24 LIG 1 1.024 -13.001 -1.854 1.00 0.00 LIG
10401ATOM 6966 H25 LIG 1 1.574 -11.864 -0.625 1.00 0.00 LIG
10402ATOM 6967 H26 LIG 1 -1.709 1.063 -3.263 1.00 0.00 LIG
10403ATOM 6968 H27 LIG 1 -2.762 1.356 -1.923 1.00 0.00 LIG
10404ATOM 6969 H28 LIG 1 2.707 -11.540 -3.407 1.00 0.00 LIG
10405ATOM 6970 H29 LIG 1 3.154 -13.002 -2.529 1.00 0.00 LIG
10406ATOM 6971 H30 LIG 1 -4.750 0.780 -3.459 1.00 0.00 LIG
10407ATOM 6972 H31 LIG 1 -3.580 0.717 -4.802 1.00 0.00 LIG
10408ATOM 6973 H32 LIG 1 4.806 -11.303 -2.059 1.00 0.00 LIG
10409ATOM 6974 H33 LIG 1 3.887 -11.637 -0.589 1.00 0.00 LIG
10410ATOM 6975 H34 LIG 1 3.574 -10.161 -1.525 1.00 0.00 LIG
10411ATOM 6976 H35 LIG 1 -4.953 3.967 -4.814 1.00 0.00 LIG
10412TER
10413REMARK Energy: -62.0204
10414REMARK SimpleFitness: -62.0204
10415REMARK FullFitness: -1963.2563
10416REMARK InterFull: -49.9775
10417REMARK IntraFull: -30.3938
10418REMARK solvFull: -2222.98
10419REMARK surfFull: 340.095
10420REMARK extraFull: 0.0
10421REMARK deltaGcompsolvpol: -2222.98
10422REMARK deltaGcompsolvnonpol: 340.095
10423REMARK deltaGprotsolvpol: -2238.93
10424REMARK deltaGprotsolvnonpol: 342.183
10425REMARK deltaGligsolvpol: -5.31228
10426REMARK deltaGligsolvnonpol: 8.47221
10427REMARK deltaGvdw: -49.9775
10428REMARK deltaGelec: 0.0
10429REMARK deltaG: -8.41562
10430REMARK Cluster: 21
10431REMARK ClusterRank: 0
10432ATOM 6921 O LIG 1 3.359 -12.337 -6.221 1.00 0.00 LIG
10433ATOM 6922 O1 LIG 1 3.498 -14.591 -6.270 1.00 0.00 LIG
10434ATOM 6923 C LIG 1 -2.287 -7.585 -3.677 1.00 0.00 LIG
10435ATOM 6924 C1 LIG 1 -1.756 -7.528 -2.260 1.00 0.00 LIG
10436ATOM 6925 C2 LIG 1 -3.310 -6.491 -3.935 1.00 0.00 LIG
10437ATOM 6926 C3 LIG 1 -0.421 -8.240 -2.124 1.00 0.00 LIG
10438ATOM 6927 C4 LIG 1 -4.512 -6.585 -3.011 1.00 0.00 LIG
10439ATOM 6928 C5 LIG 1 -0.548 -9.732 -2.314 1.00 0.00 LIG
10440ATOM 6929 C6 LIG 1 -5.783 -5.976 -3.603 1.00 0.00 LIG
10441ATOM 6930 C7 LIG 1 0.785 -10.404 -2.051 1.00 0.00 LIG
10442ATOM 6931 C8 LIG 1 -5.662 -4.558 -4.135 1.00 0.00 LIG
10443ATOM 6932 C9 LIG 1 0.682 -11.901 -2.272 1.00 0.00 LIG
10444ATOM 6933 C10 LIG 1 -5.260 -3.568 -3.058 1.00 0.00 LIG
10445ATOM 6934 C11 LIG 1 2.045 -12.560 -2.137 1.00 0.00 LIG
10446ATOM 6935 C12 LIG 1 -3.979 -2.871 -3.482 1.00 0.00 LIG
10447ATOM 6936 C13 LIG 1 2.859 -12.468 -3.419 1.00 0.00 LIG
10448ATOM 6937 C14 LIG 1 -3.113 -2.396 -2.338 1.00 0.00 LIG
10449ATOM 6938 C15 LIG 1 2.392 -13.520 -4.417 1.00 0.00 LIG
10450ATOM 6939 C16 LIG 1 -2.645 -3.545 -1.474 1.00 0.00 LIG
10451ATOM 6940 C17 LIG 1 3.239 -13.564 -5.663 1.00 0.00 LIG
10452ATOM 6941 H LIG 1 -2.734 -8.564 -3.867 1.00 0.00 LIG
10453ATOM 6942 H1 LIG 1 -1.461 -7.462 -4.383 1.00 0.00 LIG
10454ATOM 6943 H2 LIG 1 -2.484 -7.963 -1.570 1.00 0.00 LIG
10455ATOM 6944 H3 LIG 1 -1.622 -6.483 -1.973 1.00 0.00 LIG
10456ATOM 6945 H4 LIG 1 -3.633 -6.544 -4.976 1.00 0.00 LIG
10457ATOM 6946 H5 LIG 1 -2.830 -5.522 -3.806 1.00 0.00 LIG
10458ATOM 6947 H6 LIG 1 -0.016 -8.043 -1.127 1.00 0.00 LIG
10459ATOM 6948 H7 LIG 1 0.291 -7.840 -2.849 1.00 0.00 LIG
10460ATOM 6949 H8 LIG 1 -4.274 -6.105 -2.058 1.00 0.00 LIG
10461ATOM 6950 H9 LIG 1 -4.715 -7.636 -2.787 1.00 0.00 LIG
10462ATOM 6951 H10 LIG 1 -0.890 -9.969 -3.325 1.00 0.00 LIG
10463ATOM 6952 H11 LIG 1 -1.296 -10.108 -1.618 1.00 0.00 LIG
10464ATOM 6953 H12 LIG 1 -6.572 -6.001 -2.848 1.00 0.00 LIG
10465ATOM 6954 H13 LIG 1 -6.128 -6.609 -4.422 1.00 0.00 LIG
10466ATOM 6955 H14 LIG 1 1.089 -10.214 -1.021 1.00 0.00 LIG
10467ATOM 6956 H15 LIG 1 1.550 -9.972 -2.698 1.00 0.00 LIG
10468ATOM 6957 H16 LIG 1 -6.637 -4.262 -4.531 1.00 0.00 LIG
10469ATOM 6958 H17 LIG 1 -4.968 -4.530 -4.979 1.00 0.00 LIG
10470ATOM 6959 H18 LIG 1 0.243 -12.107 -3.252 1.00 0.00 LIG
10471ATOM 6960 H19 LIG 1 0.007 -12.316 -1.520 1.00 0.00 LIG
10472ATOM 6961 H20 LIG 1 -5.176 -4.068 -2.094 1.00 0.00 LIG
10473ATOM 6962 H21 LIG 1 -6.045 -2.815 -2.945 1.00 0.00 LIG
10474ATOM 6963 H22 LIG 1 1.917 -13.613 -1.875 1.00 0.00 LIG
10475ATOM 6964 H23 LIG 1 2.594 -12.083 -1.319 1.00 0.00 LIG
10476ATOM 6965 H24 LIG 1 -4.237 -2.013 -4.105 1.00 0.00 LIG
10477ATOM 6966 H25 LIG 1 -3.384 -3.544 -4.099 1.00 0.00 LIG
10478ATOM 6967 H26 LIG 1 3.914 -12.638 -3.193 1.00 0.00 LIG
10479ATOM 6968 H27 LIG 1 2.793 -11.466 -3.840 1.00 0.00 LIG
10480ATOM 6969 H28 LIG 1 -3.644 -1.661 -1.746 1.00 0.00 LIG
10481ATOM 6970 H29 LIG 1 -2.242 -1.877 -2.742 1.00 0.00 LIG
10482ATOM 6971 H30 LIG 1 1.351 -13.360 -4.707 1.00 0.00 LIG
10483ATOM 6972 H31 LIG 1 2.467 -14.503 -3.946 1.00 0.00 LIG
10484ATOM 6973 H32 LIG 1 -2.065 -4.256 -2.066 1.00 0.00 LIG
10485ATOM 6974 H33 LIG 1 -3.477 -4.076 -1.008 1.00 0.00 LIG
10486ATOM 6975 H34 LIG 1 -2.014 -3.177 -0.666 1.00 0.00 LIG
10487ATOM 6976 H35 LIG 1 3.693 -12.402 -7.146 1.00 0.00 LIG
10488TER
10489REMARK Energy: -55.0579
10490REMARK SimpleFitness: -55.0579
10491REMARK FullFitness: -1954.7151
10492REMARK InterFull: -42.8983
10493REMARK IntraFull: -27.2768
10494REMARK solvFull: -2224.53
10495REMARK surfFull: 339.99
10496REMARK extraFull: 0.0
10497REMARK deltaGcompsolvpol: -2224.53
10498REMARK deltaGcompsolvnonpol: 339.99
10499REMARK deltaGprotsolvpol: -2238.93
10500REMARK deltaGprotsolvnonpol: 342.183
10501REMARK deltaGligsolvpol: -5.28789
10502REMARK deltaGligsolvnonpol: 8.37702
10503REMARK deltaGvdw: -42.8983
10504REMARK deltaGelec: 0.0
10505REMARK deltaG: -7.8432126
10506REMARK Cluster: 21
10507REMARK ClusterRank: 1
10508ATOM 6921 O LIG 1 3.192 -15.846 -3.441 1.00 0.00 LIG
10509ATOM 6922 O1 LIG 1 1.254 -16.476 -4.403 1.00 0.00 LIG
10510ATOM 6923 C LIG 1 -2.104 -7.925 -3.738 1.00 0.00 LIG
10511ATOM 6924 C1 LIG 1 -1.456 -9.018 -2.923 1.00 0.00 LIG
10512ATOM 6925 C2 LIG 1 -3.203 -7.256 -2.952 1.00 0.00 LIG
10513ATOM 6926 C3 LIG 1 -0.153 -8.496 -2.353 1.00 0.00 LIG
10514ATOM 6927 C4 LIG 1 -3.762 -6.113 -3.768 1.00 0.00 LIG
10515ATOM 6928 C5 LIG 1 0.678 -9.531 -1.618 1.00 0.00 LIG
10516ATOM 6929 C6 LIG 1 -5.081 -5.677 -3.172 1.00 0.00 LIG
10517ATOM 6930 C7 LIG 1 0.626 -10.922 -2.213 1.00 0.00 LIG
10518ATOM 6931 C8 LIG 1 -5.678 -4.479 -3.885 1.00 0.00 LIG
10519ATOM 6932 C9 LIG 1 1.639 -11.838 -1.560 1.00 0.00 LIG
10520ATOM 6933 C10 LIG 1 -5.367 -3.186 -3.154 1.00 0.00 LIG
10521ATOM 6934 C11 LIG 1 1.610 -13.184 -2.253 1.00 0.00 LIG
10522ATOM 6935 C12 LIG 1 -4.014 -2.619 -3.549 1.00 0.00 LIG
10523ATOM 6936 C13 LIG 1 2.428 -13.146 -3.535 1.00 0.00 LIG
10524ATOM 6937 C14 LIG 1 -3.124 -2.228 -2.386 1.00 0.00 LIG
10525ATOM 6938 C15 LIG 1 1.931 -14.171 -4.542 1.00 0.00 LIG
10526ATOM 6939 C16 LIG 1 -2.778 -3.400 -1.495 1.00 0.00 LIG
10527ATOM 6940 C17 LIG 1 2.012 -15.588 -4.047 1.00 0.00 LIG
10528ATOM 6941 H LIG 1 -2.532 -8.360 -4.642 1.00 0.00 LIG
10529ATOM 6942 H1 LIG 1 -1.361 -7.192 -4.058 1.00 0.00 LIG
10530ATOM 6943 H2 LIG 1 -1.272 -9.857 -3.598 1.00 0.00 LIG
10531ATOM 6944 H3 LIG 1 -2.119 -9.363 -2.125 1.00 0.00 LIG
10532ATOM 6945 H4 LIG 1 -2.823 -6.883 -1.997 1.00 0.00 LIG
10533ATOM 6946 H5 LIG 1 -3.989 -7.984 -2.733 1.00 0.00 LIG
10534ATOM 6947 H6 LIG 1 -0.356 -7.659 -1.679 1.00 0.00 LIG
10535ATOM 6948 H7 LIG 1 0.447 -8.089 -3.170 1.00 0.00 LIG
10536ATOM 6949 H8 LIG 1 -3.909 -6.416 -4.806 1.00 0.00 LIG
10537ATOM 6950 H9 LIG 1 -3.039 -5.297 -3.778 1.00 0.00 LIG
10538ATOM 6951 H10 LIG 1 0.359 -9.573 -0.578 1.00 0.00 LIG
10539ATOM 6952 H11 LIG 1 1.714 -9.186 -1.610 1.00 0.00 LIG
10540ATOM 6953 H12 LIG 1 -4.949 -5.457 -2.111 1.00 0.00 LIG
10541ATOM 6954 H13 LIG 1 -5.778 -6.517 -3.245 1.00 0.00 LIG
10542ATOM 6955 H14 LIG 1 0.809 -10.873 -3.285 1.00 0.00 LIG
10543ATOM 6956 H15 LIG 1 -0.365 -11.354 -2.075 1.00 0.00 LIG
10544ATOM 6957 H16 LIG 1 -6.765 -4.602 -3.889 1.00 0.00 LIG
10545ATOM 6958 H17 LIG 1 -5.347 -4.435 -4.927 1.00 0.00 LIG
10546ATOM 6959 H18 LIG 1 1.379 -11.959 -0.505 1.00 0.00 LIG
10547ATOM 6960 H19 LIG 1 2.641 -11.403 -1.612 1.00 0.00 LIG
10548ATOM 6961 H20 LIG 1 -5.452 -3.336 -2.076 1.00 0.00 LIG
10549ATOM 6962 H21 LIG 1 -6.128 -2.450 -3.426 1.00 0.00 LIG
10550ATOM 6963 H22 LIG 1 0.575 -13.463 -2.469 1.00 0.00 LIG
10551ATOM 6964 H23 LIG 1 2.026 -13.948 -1.590 1.00 0.00 LIG
10552ATOM 6965 H24 LIG 1 -4.186 -1.718 -4.139 1.00 0.00 LIG
10553ATOM 6966 H25 LIG 1 -3.486 -3.321 -4.194 1.00 0.00 LIG
10554ATOM 6967 H26 LIG 1 3.482 -13.307 -3.297 1.00 0.00 LIG
10555ATOM 6968 H27 LIG 1 2.362 -12.159 -3.999 1.00 0.00 LIG
10556ATOM 6969 H28 LIG 1 -3.600 -1.440 -1.811 1.00 0.00 LIG
10557ATOM 6970 H29 LIG 1 -2.202 -1.792 -2.774 1.00 0.00 LIG
10558ATOM 6971 H30 LIG 1 2.506 -14.100 -5.470 1.00 0.00 LIG
10559ATOM 6972 H31 LIG 1 0.882 -13.966 -4.770 1.00 0.00 LIG
10560ATOM 6973 H32 LIG 1 -2.160 -3.067 -0.661 1.00 0.00 LIG
10561ATOM 6974 H33 LIG 1 -2.219 -4.156 -2.053 1.00 0.00 LIG
10562ATOM 6975 H34 LIG 1 -3.669 -3.867 -1.071 1.00 0.00 LIG
10563ATOM 6976 H35 LIG 1 3.261 -16.811 -3.284 1.00 0.00 LIG
10564TER
10565REMARK Energy: -54.7675
10566REMARK SimpleFitness: -54.7675
10567REMARK FullFitness: -1953.1017
10568REMARK InterFull: -41.0862
10569REMARK IntraFull: -26.8175
10570REMARK solvFull: -2225.16
10571REMARK surfFull: 339.962
10572REMARK extraFull: 0.0
10573REMARK deltaGcompsolvpol: -2225.16
10574REMARK deltaGcompsolvnonpol: 339.962
10575REMARK deltaGprotsolvpol: -2238.93
10576REMARK deltaGprotsolvnonpol: 342.183
10577REMARK deltaGligsolvpol: -5.2784
10578REMARK deltaGligsolvnonpol: 8.24999
10579REMARK deltaGvdw: -41.0862
10580REMARK deltaGelec: 0.0
10581REMARK deltaG: -7.7015476
10582REMARK Cluster: 21
10583REMARK ClusterRank: 2
10584ATOM 6921 O LIG 1 2.871 -16.073 -2.554 1.00 0.00 LIG
10585ATOM 6922 O1 LIG 1 3.280 -16.474 -4.734 1.00 0.00 LIG
10586ATOM 6923 C LIG 1 -2.099 -7.928 -3.759 1.00 0.00 LIG
10587ATOM 6924 C1 LIG 1 -1.449 -9.021 -2.946 1.00 0.00 LIG
10588ATOM 6925 C2 LIG 1 -3.190 -7.254 -2.967 1.00 0.00 LIG
10589ATOM 6926 C3 LIG 1 -0.153 -8.492 -2.366 1.00 0.00 LIG
10590ATOM 6927 C4 LIG 1 -3.754 -6.112 -3.780 1.00 0.00 LIG
10591ATOM 6928 C5 LIG 1 0.675 -9.521 -1.620 1.00 0.00 LIG
10592ATOM 6929 C6 LIG 1 -5.071 -5.679 -3.177 1.00 0.00 LIG
10593ATOM 6930 C7 LIG 1 0.634 -10.918 -2.203 1.00 0.00 LIG
10594ATOM 6931 C8 LIG 1 -5.675 -4.482 -3.887 1.00 0.00 LIG
10595ATOM 6932 C9 LIG 1 1.635 -11.819 -1.512 1.00 0.00 LIG
10596ATOM 6933 C10 LIG 1 -5.366 -3.188 -3.155 1.00 0.00 LIG
10597ATOM 6934 C11 LIG 1 1.540 -13.228 -2.065 1.00 0.00 LIG
10598ATOM 6935 C12 LIG 1 -4.015 -2.617 -3.549 1.00 0.00 LIG
10599ATOM 6936 C13 LIG 1 2.210 -13.335 -3.426 1.00 0.00 LIG
10600ATOM 6937 C14 LIG 1 -3.124 -2.229 -2.387 1.00 0.00 LIG
10601ATOM 6938 C15 LIG 1 1.846 -14.636 -4.127 1.00 0.00 LIG
10602ATOM 6939 C16 LIG 1 -2.775 -3.404 -1.500 1.00 0.00 LIG
10603ATOM 6940 C17 LIG 1 2.824 -15.748 -3.865 1.00 0.00 LIG
10604ATOM 6941 H LIG 1 -2.536 -8.364 -4.659 1.00 0.00 LIG
10605ATOM 6942 H1 LIG 1 -1.356 -7.199 -4.087 1.00 0.00 LIG
10606ATOM 6943 H2 LIG 1 -1.253 -9.856 -3.622 1.00 0.00 LIG
10607ATOM 6944 H3 LIG 1 -2.115 -9.373 -2.153 1.00 0.00 LIG
10608ATOM 6945 H4 LIG 1 -2.802 -6.879 -2.015 1.00 0.00 LIG
10609ATOM 6946 H5 LIG 1 -3.977 -7.980 -2.740 1.00 0.00 LIG
10610ATOM 6947 H6 LIG 1 -0.365 -7.654 -1.697 1.00 0.00 LIG
10611ATOM 6948 H7 LIG 1 0.452 -8.085 -3.179 1.00 0.00 LIG
10612ATOM 6949 H8 LIG 1 -3.907 -6.415 -4.818 1.00 0.00 LIG
10613ATOM 6950 H9 LIG 1 -3.034 -5.295 -3.794 1.00 0.00 LIG
10614ATOM 6951 H10 LIG 1 0.346 -9.557 -0.583 1.00 0.00 LIG
10615ATOM 6952 H11 LIG 1 1.709 -9.172 -1.603 1.00 0.00 LIG
10616ATOM 6953 H12 LIG 1 -4.935 -5.460 -2.116 1.00 0.00 LIG
10617ATOM 6954 H13 LIG 1 -5.766 -6.519 -3.246 1.00 0.00 LIG
10618ATOM 6955 H14 LIG 1 0.842 -10.878 -3.270 1.00 0.00 LIG
10619ATOM 6956 H15 LIG 1 -0.360 -11.348 -2.079 1.00 0.00 LIG
10620ATOM 6957 H16 LIG 1 -6.761 -4.608 -3.887 1.00 0.00 LIG
10621ATOM 6958 H17 LIG 1 -5.347 -4.435 -4.929 1.00 0.00 LIG
10622ATOM 6959 H18 LIG 1 1.412 -11.837 -0.442 1.00 0.00 LIG
10623ATOM 6960 H19 LIG 1 2.648 -11.429 -1.635 1.00 0.00 LIG
10624ATOM 6961 H20 LIG 1 -5.451 -3.337 -2.077 1.00 0.00 LIG
10625ATOM 6962 H21 LIG 1 -6.129 -2.453 -3.427 1.00 0.00 LIG
10626ATOM 6963 H22 LIG 1 0.490 -13.525 -2.136 1.00 0.00 LIG
10627ATOM 6964 H23 LIG 1 2.027 -13.916 -1.370 1.00 0.00 LIG
10628ATOM 6965 H24 LIG 1 -4.189 -1.714 -4.136 1.00 0.00 LIG
10629ATOM 6966 H25 LIG 1 -3.487 -3.315 -4.198 1.00 0.00 LIG
10630ATOM 6967 H26 LIG 1 3.293 -13.228 -3.314 1.00 0.00 LIG
10631ATOM 6968 H27 LIG 1 1.872 -12.514 -4.062 1.00 0.00 LIG
10632ATOM 6969 H28 LIG 1 -3.600 -1.443 -1.808 1.00 0.00 LIG
10633ATOM 6970 H29 LIG 1 -2.202 -1.791 -2.774 1.00 0.00 LIG
10634ATOM 6971 H30 LIG 1 1.874 -14.463 -5.206 1.00 0.00 LIG
10635ATOM 6972 H31 LIG 1 0.836 -14.970 -3.869 1.00 0.00 LIG
10636ATOM 6973 H32 LIG 1 -2.156 -3.073 -0.666 1.00 0.00 LIG
10637ATOM 6974 H33 LIG 1 -2.218 -4.158 -2.061 1.00 0.00 LIG
10638ATOM 6975 H34 LIG 1 -3.665 -3.871 -1.075 1.00 0.00 LIG
10639ATOM 6976 H35 LIG 1 3.333 -16.929 -2.446 1.00 0.00 LIG
10640TER
10641REMARK Energy: -39.3812
10642REMARK SimpleFitness: -39.3812
10643REMARK FullFitness: -1940.8055
10644REMARK InterFull: -31.1541
10645REMARK IntraFull: -24.1784
10646REMARK solvFull: -2225.78
10647REMARK surfFull: 340.307
10648REMARK extraFull: 0.0
10649REMARK deltaGcompsolvpol: -2225.78
10650REMARK deltaGcompsolvnonpol: 340.307
10651REMARK deltaGprotsolvpol: -2238.93
10652REMARK deltaGprotsolvnonpol: 342.183
10653REMARK deltaGligsolvpol: -5.22117
10654REMARK deltaGligsolvnonpol: 8.43518
10655REMARK deltaGvdw: -31.1541
10656REMARK deltaGelec: 0.0
10657REMARK deltaG: -6.788306
10658REMARK Cluster: 21
10659REMARK ClusterRank: 3
10660ATOM 6921 O LIG 1 1.747 -14.992 -6.178 1.00 0.00 LIG
10661ATOM 6922 O1 LIG 1 -0.354 -15.146 -5.345 1.00 0.00 LIG
10662ATOM 6923 C LIG 1 -2.399 -8.501 -3.452 1.00 0.00 LIG
10663ATOM 6924 C1 LIG 1 -2.110 -8.722 -1.985 1.00 0.00 LIG
10664ATOM 6925 C2 LIG 1 -2.212 -7.067 -3.888 1.00 0.00 LIG
10665ATOM 6926 C3 LIG 1 -0.770 -8.226 -1.458 1.00 0.00 LIG
10666ATOM 6927 C4 LIG 1 -3.450 -6.199 -4.060 1.00 0.00 LIG
10667ATOM 6928 C5 LIG 1 0.485 -8.706 -2.137 1.00 0.00 LIG
10668ATOM 6929 C6 LIG 1 -4.278 -5.985 -2.808 1.00 0.00 LIG
10669ATOM 6930 C7 LIG 1 0.921 -10.111 -1.752 1.00 0.00 LIG
10670ATOM 6931 C8 LIG 1 -3.585 -5.144 -1.746 1.00 0.00 LIG
10671ATOM 6932 C9 LIG 1 0.368 -11.189 -2.650 1.00 0.00 LIG
10672ATOM 6933 C10 LIG 1 -3.078 -3.789 -2.207 1.00 0.00 LIG
10673ATOM 6934 C11 LIG 1 0.695 -12.561 -2.105 1.00 0.00 LIG
10674ATOM 6935 C12 LIG 1 -4.158 -2.941 -2.857 1.00 0.00 LIG
10675ATOM 6936 C13 LIG 1 0.283 -13.624 -3.103 1.00 0.00 LIG
10676ATOM 6937 C14 LIG 1 -3.663 -1.600 -3.383 1.00 0.00 LIG
10677ATOM 6938 C15 LIG 1 1.268 -13.715 -4.259 1.00 0.00 LIG
10678ATOM 6939 C16 LIG 1 -2.683 -0.876 -2.492 1.00 0.00 LIG
10679ATOM 6940 C17 LIG 1 0.789 -14.726 -5.260 1.00 0.00 LIG
10680ATOM 6941 H LIG 1 -3.418 -8.821 -3.659 1.00 0.00 LIG
10681ATOM 6942 H1 LIG 1 -1.731 -9.138 -4.038 1.00 0.00 LIG
10682ATOM 6943 H2 LIG 1 -2.198 -9.781 -1.760 1.00 0.00 LIG
10683ATOM 6944 H3 LIG 1 -2.899 -8.229 -1.415 1.00 0.00 LIG
10684ATOM 6945 H4 LIG 1 -1.709 -7.098 -4.857 1.00 0.00 LIG
10685ATOM 6946 H5 LIG 1 -1.543 -6.557 -3.205 1.00 0.00 LIG
10686ATOM 6947 H6 LIG 1 -0.677 -8.520 -0.423 1.00 0.00 LIG
10687ATOM 6948 H7 LIG 1 -0.775 -7.137 -1.447 1.00 0.00 LIG
10688ATOM 6949 H8 LIG 1 -4.086 -6.610 -4.834 1.00 0.00 LIG
10689ATOM 6950 H9 LIG 1 -3.134 -5.234 -4.460 1.00 0.00 LIG
10690ATOM 6951 H10 LIG 1 1.268 -8.041 -1.775 1.00 0.00 LIG
10691ATOM 6952 H11 LIG 1 0.418 -8.552 -3.205 1.00 0.00 LIG
10692ATOM 6953 H12 LIG 1 -4.552 -6.952 -2.380 1.00 0.00 LIG
10693ATOM 6954 H13 LIG 1 -5.217 -5.501 -3.090 1.00 0.00 LIG
10694ATOM 6955 H14 LIG 1 0.663 -10.310 -0.713 1.00 0.00 LIG
10695ATOM 6956 H15 LIG 1 2.011 -10.162 -1.816 1.00 0.00 LIG
10696ATOM 6957 H16 LIG 1 -2.736 -5.706 -1.355 1.00 0.00 LIG
10697ATOM 6958 H17 LIG 1 -4.276 -4.993 -0.914 1.00 0.00 LIG
10698ATOM 6959 H18 LIG 1 0.812 -11.090 -3.633 1.00 0.00 LIG
10699ATOM 6960 H19 LIG 1 -0.704 -11.074 -2.781 1.00 0.00 LIG
10700ATOM 6961 H20 LIG 1 -2.257 -3.937 -2.903 1.00 0.00 LIG
10701ATOM 6962 H21 LIG 1 -2.666 -3.274 -1.335 1.00 0.00 LIG
10702ATOM 6963 H22 LIG 1 0.157 -12.709 -1.165 1.00 0.00 LIG
10703ATOM 6964 H23 LIG 1 1.765 -12.639 -1.892 1.00 0.00 LIG
10704ATOM 6965 H24 LIG 1 -4.960 -2.789 -2.138 1.00 0.00 LIG
10705ATOM 6966 H25 LIG 1 -4.608 -3.471 -3.699 1.00 0.00 LIG
10706ATOM 6967 H26 LIG 1 -0.727 -13.412 -3.467 1.00 0.00 LIG
10707ATOM 6968 H27 LIG 1 0.244 -14.590 -2.596 1.00 0.00 LIG
10708ATOM 6969 H28 LIG 1 -4.527 -0.957 -3.573 1.00 0.00 LIG
10709ATOM 6970 H29 LIG 1 -3.169 -1.759 -4.339 1.00 0.00 LIG
10710ATOM 6971 H30 LIG 1 2.247 -14.021 -3.878 1.00 0.00 LIG
10711ATOM 6972 H31 LIG 1 1.367 -12.756 -4.773 1.00 0.00 LIG
10712ATOM 6973 H32 LIG 1 -1.708 -1.364 -2.518 1.00 0.00 LIG
10713ATOM 6974 H33 LIG 1 -3.023 -0.855 -1.460 1.00 0.00 LIG
10714ATOM 6975 H34 LIG 1 -2.548 0.152 -2.837 1.00 0.00 LIG
10715ATOM 6976 H35 LIG 1 1.379 -15.570 -6.880 1.00 0.00 LIG
10716TER
10717REMARK Energy: -63.3921
10718REMARK SimpleFitness: -63.3921
10719REMARK FullFitness: -1963.2562
10720REMARK InterFull: -42.3433
10721REMARK IntraFull: -34.2251
10722REMARK solvFull: -2226.15
10723REMARK surfFull: 339.462
10724REMARK extraFull: 0.0
10725REMARK deltaGcompsolvpol: -2226.15
10726REMARK deltaGcompsolvnonpol: 339.462
10727REMARK deltaGprotsolvpol: -2238.93
10728REMARK deltaGprotsolvnonpol: 342.183
10729REMARK deltaGligsolvpol: -5.21994
10730REMARK deltaGligsolvnonpol: 7.80818
10731REMARK deltaGvdw: -42.3433
10732REMARK deltaGelec: 0.0
10733REMARK deltaG: -7.8901396
10734REMARK Cluster: 22
10735REMARK ClusterRank: 0
10736ATOM 6921 O LIG 1 -6.580 2.117 -5.243 1.00 0.00 LIG
10737ATOM 6922 O1 LIG 1 -8.274 1.220 -6.443 1.00 0.00 LIG
10738ATOM 6923 C LIG 1 -2.896 -6.902 -2.218 1.00 0.00 LIG
10739ATOM 6924 C1 LIG 1 -3.468 -5.617 -2.779 1.00 0.00 LIG
10740ATOM 6925 C2 LIG 1 -2.341 -7.819 -3.289 1.00 0.00 LIG
10741ATOM 6926 C3 LIG 1 -4.479 -5.871 -3.877 1.00 0.00 LIG
10742ATOM 6927 C4 LIG 1 -1.555 -8.952 -2.671 1.00 0.00 LIG
10743ATOM 6928 C5 LIG 1 -5.146 -4.586 -4.300 1.00 0.00 LIG
10744ATOM 6929 C6 LIG 1 -0.159 -8.482 -2.323 1.00 0.00 LIG
10745ATOM 6930 C7 LIG 1 -6.278 -4.231 -3.359 1.00 0.00 LIG
10746ATOM 6931 C8 LIG 1 0.692 -9.532 -1.639 1.00 0.00 LIG
10747ATOM 6932 C9 LIG 1 -6.744 -2.817 -3.613 1.00 0.00 LIG
10748ATOM 6933 C10 LIG 1 0.568 -10.937 -2.203 1.00 0.00 LIG
10749ATOM 6934 C11 LIG 1 -7.434 -2.669 -4.953 1.00 0.00 LIG
10750ATOM 6935 C12 LIG 1 1.518 -11.886 -1.500 1.00 0.00 LIG
10751ATOM 6936 C13 LIG 1 -7.990 -1.272 -5.139 1.00 0.00 LIG
10752ATOM 6937 C14 LIG 1 2.954 -11.714 -1.953 1.00 0.00 LIG
10753ATOM 6938 C15 LIG 1 -6.919 -0.201 -5.022 1.00 0.00 LIG
10754ATOM 6939 C16 LIG 1 3.168 -12.342 -3.313 1.00 0.00 LIG
10755ATOM 6940 C17 LIG 1 -7.402 1.102 -5.597 1.00 0.00 LIG
10756ATOM 6941 H LIG 1 -3.667 -7.434 -1.654 1.00 0.00 LIG
10757ATOM 6942 H1 LIG 1 -2.105 -6.639 -1.517 1.00 0.00 LIG
10758ATOM 6943 H2 LIG 1 -2.659 -5.000 -3.178 1.00 0.00 LIG
10759ATOM 6944 H3 LIG 1 -3.925 -5.052 -1.963 1.00 0.00 LIG
10760ATOM 6945 H4 LIG 1 -1.711 -7.260 -3.986 1.00 0.00 LIG
10761ATOM 6946 H5 LIG 1 -3.165 -8.251 -3.855 1.00 0.00 LIG
10762ATOM 6947 H6 LIG 1 -5.229 -6.597 -3.548 1.00 0.00 LIG
10763ATOM 6948 H7 LIG 1 -3.967 -6.283 -4.750 1.00 0.00 LIG
10764ATOM 6949 H8 LIG 1 -1.502 -9.763 -3.402 1.00 0.00 LIG
10765ATOM 6950 H9 LIG 1 -2.066 -9.330 -1.782 1.00 0.00 LIG
10766ATOM 6951 H10 LIG 1 -5.541 -4.711 -5.312 1.00 0.00 LIG
10767ATOM 6952 H11 LIG 1 -4.408 -3.780 -4.330 1.00 0.00 LIG
10768ATOM 6953 H12 LIG 1 -0.209 -7.613 -1.665 1.00 0.00 LIG
10769ATOM 6954 H13 LIG 1 0.341 -8.145 -3.233 1.00 0.00 LIG
10770ATOM 6955 H14 LIG 1 -5.943 -4.307 -2.322 1.00 0.00 LIG
10771ATOM 6956 H15 LIG 1 -7.106 -4.933 -3.488 1.00 0.00 LIG
10772ATOM 6957 H16 LIG 1 0.425 -9.557 -0.583 1.00 0.00 LIG
10773ATOM 6958 H17 LIG 1 1.729 -9.200 -1.684 1.00 0.00 LIG
10774ATOM 6959 H18 LIG 1 -5.882 -2.150 -3.542 1.00 0.00 LIG
10775ATOM 6960 H19 LIG 1 -7.446 -2.532 -2.831 1.00 0.00 LIG
10776ATOM 6961 H20 LIG 1 0.736 -10.941 -3.279 1.00 0.00 LIG
10777ATOM 6962 H21 LIG 1 -0.442 -11.305 -2.030 1.00 0.00 LIG
10778ATOM 6963 H22 LIG 1 -8.251 -3.392 -5.020 1.00 0.00 LIG
10779ATOM 6964 H23 LIG 1 -6.745 -2.890 -5.768 1.00 0.00 LIG
10780ATOM 6965 H24 LIG 1 1.206 -12.917 -1.688 1.00 0.00 LIG
10781ATOM 6966 H25 LIG 1 1.454 -11.719 -0.422 1.00 0.00 LIG
10782ATOM 6967 H26 LIG 1 -8.767 -1.090 -4.393 1.00 0.00 LIG
10783ATOM 6968 H27 LIG 1 -8.469 -1.230 -6.121 1.00 0.00 LIG
10784ATOM 6969 H28 LIG 1 3.607 -12.206 -1.230 1.00 0.00 LIG
10785ATOM 6970 H29 LIG 1 3.239 -10.660 -1.981 1.00 0.00 LIG
10786ATOM 6971 H30 LIG 1 -6.022 -0.498 -5.567 1.00 0.00 LIG
10787ATOM 6972 H31 LIG 1 -6.659 -0.052 -3.971 1.00 0.00 LIG
10788ATOM 6973 H32 LIG 1 2.548 -11.866 -4.074 1.00 0.00 LIG
10789ATOM 6974 H33 LIG 1 2.919 -13.406 -3.284 1.00 0.00 LIG
10790ATOM 6975 H34 LIG 1 4.214 -12.242 -3.614 1.00 0.00 LIG
10791ATOM 6976 H35 LIG 1 -6.851 2.935 -5.710 1.00 0.00 LIG
10792TER
10793REMARK Energy: -63.7336
10794REMARK SimpleFitness: -63.7336
10795REMARK FullFitness: -1963.1318
10796REMARK InterFull: -40.6043
10797REMARK IntraFull: -36.2474
10798REMARK solvFull: -2225.57
10799REMARK surfFull: 339.29
10800REMARK extraFull: 0.0
10801REMARK deltaGcompsolvpol: -2225.57
10802REMARK deltaGcompsolvnonpol: 339.29
10803REMARK deltaGprotsolvpol: -2238.93
10804REMARK deltaGprotsolvnonpol: 342.183
10805REMARK deltaGligsolvpol: -5.25779
10806REMARK deltaGligsolvnonpol: 7.82401
10807REMARK deltaGvdw: -40.6043
10808REMARK deltaGelec: 0.0
10809REMARK deltaG: -7.705596
10810REMARK Cluster: 22
10811REMARK ClusterRank: 1
10812ATOM 6921 O LIG 1 -6.566 0.450 -5.044 1.00 0.00 LIG
10813ATOM 6922 O1 LIG 1 -8.337 0.389 -6.436 1.00 0.00 LIG
10814ATOM 6923 C LIG 1 -2.523 -7.710 -2.909 1.00 0.00 LIG
10815ATOM 6924 C1 LIG 1 -2.875 -6.255 -2.663 1.00 0.00 LIG
10816ATOM 6925 C2 LIG 1 -1.141 -7.995 -2.355 1.00 0.00 LIG
10817ATOM 6926 C3 LIG 1 -3.864 -5.740 -3.691 1.00 0.00 LIG
10818ATOM 6927 C4 LIG 1 -0.860 -9.478 -2.370 1.00 0.00 LIG
10819ATOM 6928 C5 LIG 1 -5.285 -6.048 -3.264 1.00 0.00 LIG
10820ATOM 6929 C6 LIG 1 0.544 -9.756 -1.873 1.00 0.00 LIG
10821ATOM 6930 C7 LIG 1 -6.305 -5.751 -4.351 1.00 0.00 LIG
10822ATOM 6931 C8 LIG 1 0.817 -11.246 -1.735 1.00 0.00 LIG
10823ATOM 6932 C9 LIG 1 -6.396 -4.286 -4.718 1.00 0.00 LIG
10824ATOM 6933 C10 LIG 1 1.113 -11.905 -3.061 1.00 0.00 LIG
10825ATOM 6934 C11 LIG 1 -7.153 -3.484 -3.678 1.00 0.00 LIG
10826ATOM 6935 C12 LIG 1 1.341 -13.387 -2.850 1.00 0.00 LIG
10827ATOM 6936 C13 LIG 1 -7.041 -2.000 -3.966 1.00 0.00 LIG
10828ATOM 6937 C14 LIG 1 1.562 -14.107 -4.167 1.00 0.00 LIG
10829ATOM 6938 C15 LIG 1 -7.719 -1.619 -5.269 1.00 0.00 LIG
10830ATOM 6939 C16 LIG 1 2.881 -13.722 -4.802 1.00 0.00 LIG
10831ATOM 6940 C17 LIG 1 -7.663 -0.143 -5.569 1.00 0.00 LIG
10832ATOM 6941 H LIG 1 -2.529 -7.930 -3.980 1.00 0.00 LIG
10833ATOM 6942 H1 LIG 1 -3.266 -8.358 -2.436 1.00 0.00 LIG
10834ATOM 6943 H2 LIG 1 -1.966 -5.656 -2.718 1.00 0.00 LIG
10835ATOM 6944 H3 LIG 1 -3.272 -6.131 -1.652 1.00 0.00 LIG
10836ATOM 6945 H4 LIG 1 -1.062 -7.618 -1.332 1.00 0.00 LIG
10837ATOM 6946 H5 LIG 1 -0.392 -7.475 -2.957 1.00 0.00 LIG
10838ATOM 6947 H6 LIG 1 -3.655 -6.173 -4.673 1.00 0.00 LIG
10839ATOM 6948 H7 LIG 1 -3.741 -4.658 -3.777 1.00 0.00 LIG
10840ATOM 6949 H8 LIG 1 -1.005 -9.882 -3.375 1.00 0.00 LIG
10841ATOM 6950 H9 LIG 1 -1.578 -9.960 -1.708 1.00 0.00 LIG
10842ATOM 6951 H10 LIG 1 -5.514 -5.466 -2.370 1.00 0.00 LIG
10843ATOM 6952 H11 LIG 1 -5.361 -7.104 -2.994 1.00 0.00 LIG
10844ATOM 6953 H12 LIG 1 0.656 -9.284 -0.894 1.00 0.00 LIG
10845ATOM 6954 H13 LIG 1 1.278 -9.297 -2.539 1.00 0.00 LIG
10846ATOM 6955 H14 LIG 1 -7.289 -6.105 -4.031 1.00 0.00 LIG
10847ATOM 6956 H15 LIG 1 -6.034 -6.307 -5.250 1.00 0.00 LIG
10848ATOM 6957 H16 LIG 1 -0.038 -11.747 -1.279 1.00 0.00 LIG
10849ATOM 6958 H17 LIG 1 1.674 -11.393 -1.073 1.00 0.00 LIG
10850ATOM 6959 H18 LIG 1 -6.915 -4.213 -5.676 1.00 0.00 LIG
10851ATOM 6960 H19 LIG 1 -5.402 -3.861 -4.861 1.00 0.00 LIG
10852ATOM 6961 H20 LIG 1 2.003 -11.444 -3.493 1.00 0.00 LIG
10853ATOM 6962 H21 LIG 1 0.283 -11.755 -3.756 1.00 0.00 LIG
10854ATOM 6963 H22 LIG 1 -6.747 -3.679 -2.682 1.00 0.00 LIG
10855ATOM 6964 H23 LIG 1 -8.203 -3.787 -3.670 1.00 0.00 LIG
10856ATOM 6965 H24 LIG 1 0.468 -13.815 -2.350 1.00 0.00 LIG
10857ATOM 6966 H25 LIG 1 2.202 -13.540 -2.192 1.00 0.00 LIG
10858ATOM 6967 H26 LIG 1 -5.983 -1.723 -3.984 1.00 0.00 LIG
10859ATOM 6968 H27 LIG 1 -7.509 -1.440 -3.154 1.00 0.00 LIG
10860ATOM 6969 H28 LIG 1 0.742 -13.885 -4.856 1.00 0.00 LIG
10861ATOM 6970 H29 LIG 1 1.558 -15.185 -3.986 1.00 0.00 LIG
10862ATOM 6971 H30 LIG 1 -8.771 -1.902 -5.206 1.00 0.00 LIG
10863ATOM 6972 H31 LIG 1 -7.265 -2.142 -6.111 1.00 0.00 LIG
10864ATOM 6973 H32 LIG 1 3.705 -13.888 -4.103 1.00 0.00 LIG
10865ATOM 6974 H33 LIG 1 2.887 -12.671 -5.101 1.00 0.00 LIG
10866ATOM 6975 H34 LIG 1 3.059 -14.327 -5.695 1.00 0.00 LIG
10867ATOM 6976 H35 LIG 1 -6.492 1.364 -5.390 1.00 0.00 LIG
10868TER
10869REMARK Energy: -62.2172
10870REMARK SimpleFitness: -62.2172
10871REMARK FullFitness: -1961.1492
10872REMARK InterFull: -42.1165
10873REMARK IntraFull: -32.5276
10874REMARK solvFull: -2226.1
10875REMARK surfFull: 339.595
10876REMARK extraFull: 0.0
10877REMARK deltaGcompsolvpol: -2226.1
10878REMARK deltaGcompsolvnonpol: 339.595
10879REMARK deltaGprotsolvpol: -2238.93
10880REMARK deltaGprotsolvnonpol: 342.183
10881REMARK deltaGligsolvpol: -5.22898
10882REMARK deltaGligsolvnonpol: 7.98783
10883REMARK deltaGvdw: -42.1165
10884REMARK deltaGelec: 0.0
10885REMARK deltaG: -7.8694963
10886REMARK Cluster: 22
10887REMARK ClusterRank: 2
10888ATOM 6921 O LIG 1 -8.031 -0.534 -5.717 1.00 0.00 LIG
10889ATOM 6922 O1 LIG 1 -8.479 -1.234 -3.623 1.00 0.00 LIG
10890ATOM 6923 C LIG 1 -2.428 -8.206 -3.157 1.00 0.00 LIG
10891ATOM 6924 C1 LIG 1 -2.902 -7.194 -2.135 1.00 0.00 LIG
10892ATOM 6925 C2 LIG 1 -1.510 -9.227 -2.534 1.00 0.00 LIG
10893ATOM 6926 C3 LIG 1 -4.006 -6.324 -2.694 1.00 0.00 LIG
10894ATOM 6927 C4 LIG 1 -0.141 -8.646 -2.255 1.00 0.00 LIG
10895ATOM 6928 C5 LIG 1 -3.492 -5.413 -3.784 1.00 0.00 LIG
10896ATOM 6929 C6 LIG 1 0.811 -9.647 -1.632 1.00 0.00 LIG
10897ATOM 6930 C7 LIG 1 -4.638 -4.686 -4.445 1.00 0.00 LIG
10898ATOM 6931 C8 LIG 1 0.849 -11.016 -2.280 1.00 0.00 LIG
10899ATOM 6932 C9 LIG 1 -5.139 -3.536 -3.582 1.00 0.00 LIG
10900ATOM 6933 C10 LIG 1 1.915 -11.865 -1.622 1.00 0.00 LIG
10901ATOM 6934 C11 LIG 1 -6.567 -3.734 -3.104 1.00 0.00 LIG
10902ATOM 6935 C12 LIG 1 2.380 -12.992 -2.520 1.00 0.00 LIG
10903ATOM 6936 C13 LIG 1 -7.611 -3.888 -4.203 1.00 0.00 LIG
10904ATOM 6937 C14 LIG 1 1.252 -13.918 -2.918 1.00 0.00 LIG
10905ATOM 6938 C15 LIG 1 -7.628 -2.801 -5.266 1.00 0.00 LIG
10906ATOM 6939 C16 LIG 1 1.823 -15.089 -3.681 1.00 0.00 LIG
10907ATOM 6940 C17 LIG 1 -8.004 -1.450 -4.723 1.00 0.00 LIG
10908ATOM 6941 H LIG 1 -1.913 -7.717 -3.988 1.00 0.00 LIG
10909ATOM 6942 H1 LIG 1 -3.298 -8.723 -3.563 1.00 0.00 LIG
10910ATOM 6943 H2 LIG 1 -2.072 -6.569 -1.803 1.00 0.00 LIG
10911ATOM 6944 H3 LIG 1 -3.290 -7.725 -1.262 1.00 0.00 LIG
10912ATOM 6945 H4 LIG 1 -1.424 -10.061 -3.235 1.00 0.00 LIG
10913ATOM 6946 H5 LIG 1 -1.949 -9.610 -1.609 1.00 0.00 LIG
10914ATOM 6947 H6 LIG 1 -4.420 -5.717 -1.886 1.00 0.00 LIG
10915ATOM 6948 H7 LIG 1 -4.813 -6.950 -3.083 1.00 0.00 LIG
10916ATOM 6949 H8 LIG 1 -0.225 -7.790 -1.582 1.00 0.00 LIG
10917ATOM 6950 H9 LIG 1 0.284 -8.265 -3.186 1.00 0.00 LIG
10918ATOM 6951 H10 LIG 1 -2.977 -5.992 -4.554 1.00 0.00 LIG
10919ATOM 6952 H11 LIG 1 -2.775 -4.702 -3.371 1.00 0.00 LIG
10920ATOM 6953 H12 LIG 1 0.559 -9.767 -0.578 1.00 0.00 LIG
10921ATOM 6954 H13 LIG 1 1.814 -9.216 -1.660 1.00 0.00 LIG
10922ATOM 6955 H14 LIG 1 -5.426 -5.401 -4.684 1.00 0.00 LIG
10923ATOM 6956 H15 LIG 1 -4.266 -4.284 -5.387 1.00 0.00 LIG
10924ATOM 6957 H16 LIG 1 1.070 -10.917 -3.341 1.00 0.00 LIG
10925ATOM 6958 H17 LIG 1 -0.116 -11.519 -2.180 1.00 0.00 LIG
10926ATOM 6959 H18 LIG 1 -5.078 -2.605 -4.150 1.00 0.00 LIG
10927ATOM 6960 H19 LIG 1 -4.492 -3.407 -2.710 1.00 0.00 LIG
10928ATOM 6961 H20 LIG 1 1.522 -12.273 -0.688 1.00 0.00 LIG
10929ATOM 6962 H21 LIG 1 2.778 -11.243 -1.371 1.00 0.00 LIG
10930ATOM 6963 H22 LIG 1 -6.838 -2.884 -2.476 1.00 0.00 LIG
10931ATOM 6964 H23 LIG 1 -6.607 -4.620 -2.464 1.00 0.00 LIG
10932ATOM 6965 H24 LIG 1 3.138 -13.576 -1.992 1.00 0.00 LIG
10933ATOM 6966 H25 LIG 1 2.849 -12.579 -3.418 1.00 0.00 LIG
10934ATOM 6967 H26 LIG 1 -8.591 -3.930 -3.725 1.00 0.00 LIG
10935ATOM 6968 H27 LIG 1 -7.472 -4.852 -4.702 1.00 0.00 LIG
10936ATOM 6969 H28 LIG 1 0.525 -13.396 -3.545 1.00 0.00 LIG
10937ATOM 6970 H29 LIG 1 0.732 -14.272 -2.025 1.00 0.00 LIG
10938ATOM 6971 H30 LIG 1 -8.371 -3.072 -6.020 1.00 0.00 LIG
10939ATOM 6972 H31 LIG 1 -6.659 -2.726 -5.755 1.00 0.00 LIG
10940ATOM 6973 H32 LIG 1 2.525 -15.647 -3.056 1.00 0.00 LIG
10941ATOM 6974 H33 LIG 1 2.357 -14.742 -4.570 1.00 0.00 LIG
10942ATOM 6975 H34 LIG 1 1.024 -15.767 -3.993 1.00 0.00 LIG
10943ATOM 6976 H35 LIG 1 -8.467 0.282 -5.385 1.00 0.00 LIG
10944TER
10945REMARK Energy: -51.4757
10946REMARK SimpleFitness: -51.4757
10947REMARK FullFitness: -1954.3007
10948REMARK InterFull: -41.5604
10949REMARK IntraFull: -27.1762
10950REMARK solvFull: -2225.35
10951REMARK surfFull: 339.786
10952REMARK extraFull: 0.0
10953REMARK deltaGcompsolvpol: -2225.35
10954REMARK deltaGcompsolvnonpol: 339.786
10955REMARK deltaGprotsolvpol: -2238.93
10956REMARK deltaGprotsolvnonpol: 342.183
10957REMARK deltaGligsolvpol: -5.34783
10958REMARK deltaGligsolvnonpol: 8.33922
10959REMARK deltaGvdw: -41.5604
10960REMARK deltaGelec: 0.0
10961REMARK deltaG: -7.7788877
10962REMARK Cluster: 22
10963REMARK ClusterRank: 3
10964ATOM 6921 O LIG 1 -8.988 -1.347 -3.976 1.00 0.00 LIG
10965ATOM 6922 O1 LIG 1 -7.456 0.171 -4.609 1.00 0.00 LIG
10966ATOM 6923 C LIG 1 -2.594 -8.116 -2.963 1.00 0.00 LIG
10967ATOM 6924 C1 LIG 1 -2.708 -6.703 -2.452 1.00 0.00 LIG
10968ATOM 6925 C2 LIG 1 -1.229 -8.333 -3.549 1.00 0.00 LIG
10969ATOM 6926 C3 LIG 1 -4.161 -6.334 -2.388 1.00 0.00 LIG
10970ATOM 6927 C4 LIG 1 -0.146 -8.453 -2.490 1.00 0.00 LIG
10971ATOM 6928 C5 LIG 1 -4.650 -5.834 -3.733 1.00 0.00 LIG
10972ATOM 6929 C6 LIG 1 -0.166 -9.790 -1.787 1.00 0.00 LIG
10973ATOM 6930 C7 LIG 1 -4.348 -4.365 -3.955 1.00 0.00 LIG
10974ATOM 6931 C8 LIG 1 0.163 -10.956 -2.699 1.00 0.00 LIG
10975ATOM 6932 C9 LIG 1 -5.089 -3.430 -3.012 1.00 0.00 LIG
10976ATOM 6933 C10 LIG 1 0.441 -12.258 -1.967 1.00 0.00 LIG
10977ATOM 6934 C11 LIG 1 -6.602 -3.619 -2.990 1.00 0.00 LIG
10978ATOM 6935 C12 LIG 1 1.741 -12.260 -1.179 1.00 0.00 LIG
10979ATOM 6936 C13 LIG 1 -7.282 -3.501 -4.344 1.00 0.00 LIG
10980ATOM 6937 C14 LIG 1 2.962 -11.811 -1.968 1.00 0.00 LIG
10981ATOM 6938 C15 LIG 1 -7.062 -2.148 -5.011 1.00 0.00 LIG
10982ATOM 6939 C16 LIG 1 3.170 -12.638 -3.222 1.00 0.00 LIG
10983ATOM 6940 C17 LIG 1 -7.756 -0.988 -4.375 1.00 0.00 LIG
10984ATOM 6941 H LIG 1 -3.327 -8.285 -3.749 1.00 0.00 LIG
10985ATOM 6942 H1 LIG 1 -2.814 -8.829 -2.165 1.00 0.00 LIG
10986ATOM 6943 H2 LIG 1 -2.172 -6.007 -3.095 1.00 0.00 LIG
10987ATOM 6944 H3 LIG 1 -2.262 -6.649 -1.461 1.00 0.00 LIG
10988ATOM 6945 H4 LIG 1 -0.989 -7.497 -4.211 1.00 0.00 LIG
10989ATOM 6946 H5 LIG 1 -1.267 -9.226 -4.173 1.00 0.00 LIG
10990ATOM 6947 H6 LIG 1 -4.315 -5.587 -1.608 1.00 0.00 LIG
10991ATOM 6948 H7 LIG 1 -4.728 -7.227 -2.115 1.00 0.00 LIG
10992ATOM 6949 H8 LIG 1 -0.250 -7.660 -1.746 1.00 0.00 LIG
10993ATOM 6950 H9 LIG 1 0.828 -8.322 -2.961 1.00 0.00 LIG
10994ATOM 6951 H10 LIG 1 -5.723 -6.019 -3.819 1.00 0.00 LIG
10995ATOM 6952 H11 LIG 1 -4.170 -6.399 -4.533 1.00 0.00 LIG
10996ATOM 6953 H12 LIG 1 -1.162 -9.942 -1.376 1.00 0.00 LIG
10997ATOM 6954 H13 LIG 1 0.542 -9.752 -0.956 1.00 0.00 LIG
10998ATOM 6955 H14 LIG 1 -4.604 -4.120 -4.986 1.00 0.00 LIG
10999ATOM 6956 H15 LIG 1 -3.274 -4.191 -3.852 1.00 0.00 LIG
11000ATOM 6957 H16 LIG 1 1.026 -10.697 -3.299 1.00 0.00 LIG
11001ATOM 6958 H17 LIG 1 -0.666 -11.119 -3.391 1.00 0.00 LIG
11002ATOM 6959 H18 LIG 1 -4.851 -2.399 -3.284 1.00 0.00 LIG
11003ATOM 6960 H19 LIG 1 -4.711 -3.560 -1.996 1.00 0.00 LIG
11004ATOM 6961 H20 LIG 1 0.469 -13.068 -2.701 1.00 0.00 LIG
11005ATOM 6962 H21 LIG 1 -0.384 -12.485 -1.288 1.00 0.00 LIG
11006ATOM 6963 H22 LIG 1 -7.027 -2.875 -2.320 1.00 0.00 LIG
11007ATOM 6964 H23 LIG 1 -6.845 -4.592 -2.556 1.00 0.00 LIG
11008ATOM 6965 H24 LIG 1 1.915 -13.270 -0.800 1.00 0.00 LIG
11009ATOM 6966 H25 LIG 1 1.628 -11.616 -0.305 1.00 0.00 LIG
11010ATOM 6967 H26 LIG 1 -8.349 -3.704 -4.220 1.00 0.00 LIG
11011ATOM 6968 H27 LIG 1 -6.902 -4.279 -5.010 1.00 0.00 LIG
11012ATOM 6969 H28 LIG 1 3.840 -11.900 -1.324 1.00 0.00 LIG
11013ATOM 6970 H29 LIG 1 2.884 -10.753 -2.234 1.00 0.00 LIG
11014ATOM 6971 H30 LIG 1 -7.404 -2.200 -6.048 1.00 0.00 LIG
11015ATOM 6972 H31 LIG 1 -6.007 -1.889 -5.001 1.00 0.00 LIG
11016ATOM 6973 H32 LIG 1 2.375 -12.469 -3.952 1.00 0.00 LIG
11017ATOM 6974 H33 LIG 1 3.195 -13.703 -2.977 1.00 0.00 LIG
11018ATOM 6975 H34 LIG 1 4.119 -12.369 -3.693 1.00 0.00 LIG
11019ATOM 6976 H35 LIG 1 -9.573 -0.551 -3.939 1.00 0.00 LIG
11020TER
11021REMARK Energy: -53.2126
11022REMARK SimpleFitness: -53.2126
11023REMARK FullFitness: -1953.3215
11024REMARK InterFull: -42.4609
11025REMARK IntraFull: -24.8337
11026REMARK solvFull: -2225.64
11027REMARK surfFull: 339.613
11028REMARK extraFull: 0.0
11029REMARK deltaGcompsolvpol: -2225.64
11030REMARK deltaGcompsolvnonpol: 339.613
11031REMARK deltaGprotsolvpol: -2238.93
11032REMARK deltaGprotsolvnonpol: 342.183
11033REMARK deltaGligsolvpol: -5.26083
11034REMARK deltaGligsolvnonpol: 7.92494
11035REMARK deltaGvdw: -42.4609
11036REMARK deltaGelec: 0.0
11037REMARK deltaG: -7.8643103
11038REMARK Cluster: 22
11039REMARK ClusterRank: 4
11040ATOM 6921 O LIG 1 -8.271 -0.000 -6.362 1.00 0.00 LIG
11041ATOM 6922 O1 LIG 1 -6.652 0.784 -4.990 1.00 0.00 LIG
11042ATOM 6923 C LIG 1 -3.558 -7.333 -2.190 1.00 0.00 LIG
11043ATOM 6924 C1 LIG 1 -3.225 -5.853 -2.079 1.00 0.00 LIG
11044ATOM 6925 C2 LIG 1 -2.680 -8.087 -3.175 1.00 0.00 LIG
11045ATOM 6926 C3 LIG 1 -3.386 -5.061 -3.368 1.00 0.00 LIG
11046ATOM 6927 C4 LIG 1 -1.695 -9.002 -2.492 1.00 0.00 LIG
11047ATOM 6928 C5 LIG 1 -4.738 -4.406 -3.552 1.00 0.00 LIG
11048ATOM 6929 C6 LIG 1 -0.392 -8.287 -2.229 1.00 0.00 LIG
11049ATOM 6930 C7 LIG 1 -5.850 -5.406 -3.791 1.00 0.00 LIG
11050ATOM 6931 C8 LIG 1 0.589 -9.178 -1.502 1.00 0.00 LIG
11051ATOM 6932 C9 LIG 1 -6.992 -4.828 -4.603 1.00 0.00 LIG
11052ATOM 6933 C10 LIG 1 1.079 -10.346 -2.334 1.00 0.00 LIG
11053ATOM 6934 C11 LIG 1 -7.589 -3.575 -3.991 1.00 0.00 LIG
11054ATOM 6935 C12 LIG 1 1.446 -11.553 -1.510 1.00 0.00 LIG
11055ATOM 6936 C13 LIG 1 -7.197 -2.361 -4.803 1.00 0.00 LIG
11056ATOM 6937 C14 LIG 1 1.963 -12.620 -2.444 1.00 0.00 LIG
11057ATOM 6938 C15 LIG 1 -7.949 -1.141 -4.327 1.00 0.00 LIG
11058ATOM 6939 C16 LIG 1 2.265 -13.868 -1.661 1.00 0.00 LIG
11059ATOM 6940 C17 LIG 1 -7.596 0.036 -5.190 1.00 0.00 LIG
11060ATOM 6941 H LIG 1 -4.599 -7.442 -2.500 1.00 0.00 LIG
11061ATOM 6942 H1 LIG 1 -3.484 -7.790 -1.200 1.00 0.00 LIG
11062ATOM 6943 H2 LIG 1 -2.183 -5.770 -1.760 1.00 0.00 LIG
11063ATOM 6944 H3 LIG 1 -3.836 -5.398 -1.294 1.00 0.00 LIG
11064ATOM 6945 H4 LIG 1 -2.158 -7.428 -3.873 1.00 0.00 LIG
11065ATOM 6946 H5 LIG 1 -3.332 -8.731 -3.761 1.00 0.00 LIG
11066ATOM 6947 H6 LIG 1 -3.149 -5.659 -4.249 1.00 0.00 LIG
11067ATOM 6948 H7 LIG 1 -2.659 -4.249 -3.331 1.00 0.00 LIG
11068ATOM 6949 H8 LIG 1 -1.519 -9.851 -3.157 1.00 0.00 LIG
11069ATOM 6950 H9 LIG 1 -2.112 -9.400 -1.564 1.00 0.00 LIG
11070ATOM 6951 H10 LIG 1 -4.660 -3.749 -4.420 1.00 0.00 LIG
11071ATOM 6952 H11 LIG 1 -4.973 -3.781 -2.687 1.00 0.00 LIG
11072ATOM 6953 H12 LIG 1 -0.590 -7.410 -1.609 1.00 0.00 LIG
11073ATOM 6954 H13 LIG 1 0.043 -7.937 -3.169 1.00 0.00 LIG
11074ATOM 6955 H14 LIG 1 -6.228 -5.766 -2.832 1.00 0.00 LIG
11075ATOM 6956 H15 LIG 1 -5.452 -6.270 -4.328 1.00 0.00 LIG
11076ATOM 6957 H16 LIG 1 0.136 -9.534 -0.584 1.00 0.00 LIG
11077ATOM 6958 H17 LIG 1 1.447 -8.567 -1.216 1.00 0.00 LIG
11078ATOM 6959 H18 LIG 1 -7.772 -5.591 -4.676 1.00 0.00 LIG
11079ATOM 6960 H19 LIG 1 -6.648 -4.622 -5.620 1.00 0.00 LIG
11080ATOM 6961 H20 LIG 1 1.967 -10.027 -2.879 1.00 0.00 LIG
11081ATOM 6962 H21 LIG 1 0.339 -10.655 -3.073 1.00 0.00 LIG
11082ATOM 6963 H22 LIG 1 -7.303 -3.457 -2.943 1.00 0.00 LIG
11083ATOM 6964 H23 LIG 1 -8.676 -3.661 -4.020 1.00 0.00 LIG
11084ATOM 6965 H24 LIG 1 0.572 -11.921 -0.967 1.00 0.00 LIG
11085ATOM 6966 H25 LIG 1 2.216 -11.302 -0.780 1.00 0.00 LIG
11086ATOM 6967 H26 LIG 1 -7.409 -2.545 -5.861 1.00 0.00 LIG
11087ATOM 6968 H27 LIG 1 -6.123 -2.183 -4.719 1.00 0.00 LIG
11088ATOM 6969 H28 LIG 1 2.867 -12.268 -2.948 1.00 0.00 LIG
11089ATOM 6970 H29 LIG 1 1.217 -12.838 -3.213 1.00 0.00 LIG
11090ATOM 6971 H30 LIG 1 -7.692 -0.898 -3.294 1.00 0.00 LIG
11091ATOM 6972 H31 LIG 1 -9.027 -1.314 -4.356 1.00 0.00 LIG
11092ATOM 6973 H32 LIG 1 1.354 -14.235 -1.182 1.00 0.00 LIG
11093ATOM 6974 H33 LIG 1 3.004 -13.664 -0.882 1.00 0.00 LIG
11094ATOM 6975 H34 LIG 1 2.655 -14.650 -2.318 1.00 0.00 LIG
11095ATOM 6976 H35 LIG 1 -7.949 0.718 -6.946 1.00 0.00 LIG
11096TER
11097REMARK Energy: -45.5647
11098REMARK SimpleFitness: -45.5647
11099REMARK FullFitness: -1946.9573
11100REMARK InterFull: -39.9419
11101REMARK IntraFull: -21.4725
11102REMARK solvFull: -2225.25
11103REMARK surfFull: 339.707
11104REMARK extraFull: 0.0
11105REMARK deltaGcompsolvpol: -2225.25
11106REMARK deltaGcompsolvnonpol: 339.707
11107REMARK deltaGprotsolvpol: -2238.93
11108REMARK deltaGprotsolvnonpol: 342.183
11109REMARK deltaGligsolvpol: -5.24158
11110REMARK deltaGligsolvnonpol: 8.05018
11111REMARK deltaGvdw: -39.9419
11112REMARK deltaGelec: 0.0
11113REMARK deltaG: -7.606285
11114REMARK Cluster: 22
11115REMARK ClusterRank: 5
11116ATOM 6921 O LIG 1 -7.299 0.719 -4.993 1.00 0.00 LIG
11117ATOM 6922 O1 LIG 1 -8.310 -0.690 -6.452 1.00 0.00 LIG
11118ATOM 6923 C LIG 1 -1.892 -8.062 -3.139 1.00 0.00 LIG
11119ATOM 6924 C1 LIG 1 -3.159 -7.316 -2.751 1.00 0.00 LIG
11120ATOM 6925 C2 LIG 1 -1.138 -8.482 -1.889 1.00 0.00 LIG
11121ATOM 6926 C3 LIG 1 -2.920 -5.818 -2.837 1.00 0.00 LIG
11122ATOM 6927 C4 LIG 1 0.328 -8.758 -2.163 1.00 0.00 LIG
11123ATOM 6928 C5 LIG 1 -3.967 -5.001 -2.110 1.00 0.00 LIG
11124ATOM 6929 C6 LIG 1 0.758 -10.203 -1.936 1.00 0.00 LIG
11125ATOM 6930 C7 LIG 1 -5.347 -5.070 -2.735 1.00 0.00 LIG
11126ATOM 6931 C8 LIG 1 0.118 -11.216 -2.885 1.00 0.00 LIG
11127ATOM 6932 C9 LIG 1 -5.527 -4.133 -3.903 1.00 0.00 LIG
11128ATOM 6933 C10 LIG 1 0.363 -12.708 -2.655 1.00 0.00 LIG
11129ATOM 6934 C11 LIG 1 -7.019 -4.058 -4.189 1.00 0.00 LIG
11130ATOM 6935 C12 LIG 1 0.943 -13.094 -1.317 1.00 0.00 LIG
11131ATOM 6936 C13 LIG 1 -7.391 -2.949 -5.149 1.00 0.00 LIG
11132ATOM 6937 C14 LIG 1 2.451 -12.988 -1.328 1.00 0.00 LIG
11133ATOM 6938 C15 LIG 1 -7.184 -1.585 -4.508 1.00 0.00 LIG
11134ATOM 6939 C16 LIG 1 2.942 -12.895 0.089 1.00 0.00 LIG
11135ATOM 6940 C17 LIG 1 -7.653 -0.506 -5.440 1.00 0.00 LIG
11136ATOM 6941 H LIG 1 -1.265 -7.427 -3.771 1.00 0.00 LIG
11137ATOM 6942 H1 LIG 1 -2.146 -8.956 -3.716 1.00 0.00 LIG
11138ATOM 6943 H2 LIG 1 -3.472 -7.599 -1.742 1.00 0.00 LIG
11139ATOM 6944 H3 LIG 1 -3.967 -7.583 -3.433 1.00 0.00 LIG
11140ATOM 6945 H4 LIG 1 -1.622 -9.352 -1.439 1.00 0.00 LIG
11141ATOM 6946 H5 LIG 1 -1.195 -7.667 -1.163 1.00 0.00 LIG
11142ATOM 6947 H6 LIG 1 -2.869 -5.515 -3.886 1.00 0.00 LIG
11143ATOM 6948 H7 LIG 1 -1.952 -5.594 -2.385 1.00 0.00 LIG
11144ATOM 6949 H8 LIG 1 0.913 -8.141 -1.474 1.00 0.00 LIG
11145ATOM 6950 H9 LIG 1 0.594 -8.417 -3.160 1.00 0.00 LIG
11146ATOM 6951 H10 LIG 1 -3.645 -3.957 -2.061 1.00 0.00 LIG
11147ATOM 6952 H11 LIG 1 -4.027 -5.366 -1.081 1.00 0.00 LIG
11148ATOM 6953 H12 LIG 1 0.542 -10.449 -0.899 1.00 0.00 LIG
11149ATOM 6954 H13 LIG 1 1.843 -10.246 -2.054 1.00 0.00 LIG
11150ATOM 6955 H14 LIG 1 -6.062 -4.756 -1.971 1.00 0.00 LIG
11151ATOM 6956 H15 LIG 1 -5.610 -6.090 -3.023 1.00 0.00 LIG
11152ATOM 6957 H16 LIG 1 0.468 -11.055 -3.890 1.00 0.00 LIG
11153ATOM 6958 H17 LIG 1 -0.944 -11.014 -2.962 1.00 0.00 LIG
11154ATOM 6959 H18 LIG 1 -4.982 -4.493 -4.780 1.00 0.00 LIG
11155ATOM 6960 H19 LIG 1 -5.123 -3.154 -3.638 1.00 0.00 LIG
11156ATOM 6961 H20 LIG 1 1.018 -13.089 -3.444 1.00 0.00 LIG
11157ATOM 6962 H21 LIG 1 -0.590 -13.229 -2.782 1.00 0.00 LIG
11158ATOM 6963 H22 LIG 1 -7.566 -3.904 -3.254 1.00 0.00 LIG
11159ATOM 6964 H23 LIG 1 -7.350 -5.018 -4.596 1.00 0.00 LIG
11160ATOM 6965 H24 LIG 1 0.681 -14.128 -1.093 1.00 0.00 LIG
11161ATOM 6966 H25 LIG 1 0.503 -12.488 -0.527 1.00 0.00 LIG
11162ATOM 6967 H26 LIG 1 -8.441 -3.072 -5.429 1.00 0.00 LIG
11163ATOM 6968 H27 LIG 1 -6.810 -3.037 -6.070 1.00 0.00 LIG
11164ATOM 6969 H28 LIG 1 2.774 -12.101 -1.875 1.00 0.00 LIG
11165ATOM 6970 H29 LIG 1 2.894 -13.853 -1.829 1.00 0.00 LIG
11166ATOM 6971 H30 LIG 1 -6.124 -1.422 -4.298 1.00 0.00 LIG
11167ATOM 6972 H31 LIG 1 -7.753 -1.519 -3.577 1.00 0.00 LIG
11168ATOM 6973 H32 LIG 1 2.985 -13.876 0.562 1.00 0.00 LIG
11169ATOM 6974 H33 LIG 1 2.288 -12.257 0.682 1.00 0.00 LIG
11170ATOM 6975 H34 LIG 1 3.939 -12.454 0.102 1.00 0.00 LIG
11171ATOM 6976 H35 LIG 1 -7.669 1.410 -5.584 1.00 0.00 LIG
11172TER
11173REMARK Energy: -44.4696
11174REMARK SimpleFitness: -44.4696
11175REMARK FullFitness: -1945.4749
11176REMARK InterFull: -39.2917
11177REMARK IntraFull: -20.6281
11178REMARK solvFull: -2225.25
11179REMARK surfFull: 339.695
11180REMARK extraFull: 0.0
11181REMARK deltaGcompsolvpol: -2225.25
11182REMARK deltaGcompsolvnonpol: 339.695
11183REMARK deltaGprotsolvpol: -2238.93
11184REMARK deltaGprotsolvnonpol: 342.183
11185REMARK deltaGligsolvpol: -5.21527
11186REMARK deltaGligsolvnonpol: 8.08906
11187REMARK deltaGvdw: -39.2917
11188REMARK deltaGelec: 0.0
11189REMARK deltaG: -7.551199
11190REMARK Cluster: 22
11191REMARK ClusterRank: 6
11192ATOM 6921 O LIG 1 -7.107 0.436 -5.013 1.00 0.00 LIG
11193ATOM 6922 O1 LIG 1 -8.310 -0.720 -6.543 1.00 0.00 LIG
11194ATOM 6923 C LIG 1 -1.912 -8.121 -3.135 1.00 0.00 LIG
11195ATOM 6924 C1 LIG 1 -3.172 -7.370 -2.744 1.00 0.00 LIG
11196ATOM 6925 C2 LIG 1 -1.137 -8.475 -1.881 1.00 0.00 LIG
11197ATOM 6926 C3 LIG 1 -2.966 -5.875 -2.917 1.00 0.00 LIG
11198ATOM 6927 C4 LIG 1 0.321 -8.766 -2.171 1.00 0.00 LIG
11199ATOM 6928 C5 LIG 1 -4.042 -5.046 -2.245 1.00 0.00 LIG
11200ATOM 6929 C6 LIG 1 0.734 -10.218 -1.954 1.00 0.00 LIG
11201ATOM 6930 C7 LIG 1 -5.418 -5.195 -2.874 1.00 0.00 LIG
11202ATOM 6931 C8 LIG 1 0.089 -11.217 -2.915 1.00 0.00 LIG
11203ATOM 6932 C9 LIG 1 -5.603 -4.331 -4.099 1.00 0.00 LIG
11204ATOM 6933 C10 LIG 1 0.300 -12.716 -2.694 1.00 0.00 LIG
11205ATOM 6934 C11 LIG 1 -7.085 -4.318 -4.448 1.00 0.00 LIG
11206ATOM 6935 C12 LIG 1 0.907 -13.120 -1.373 1.00 0.00 LIG
11207ATOM 6936 C13 LIG 1 -7.453 -3.163 -5.358 1.00 0.00 LIG
11208ATOM 6937 C14 LIG 1 2.414 -13.032 -1.429 1.00 0.00 LIG
11209ATOM 6938 C15 LIG 1 -7.480 -1.857 -4.578 1.00 0.00 LIG
11210ATOM 6939 C16 LIG 1 2.946 -12.898 -0.029 1.00 0.00 LIG
11211ATOM 6940 C17 LIG 1 -7.652 -0.700 -5.513 1.00 0.00 LIG
11212ATOM 6941 H LIG 1 -1.303 -7.516 -3.814 1.00 0.00 LIG
11213ATOM 6942 H1 LIG 1 -2.171 -9.043 -3.661 1.00 0.00 LIG
11214ATOM 6943 H2 LIG 1 -3.435 -7.599 -1.707 1.00 0.00 LIG
11215ATOM 6944 H3 LIG 1 -4.002 -7.695 -3.372 1.00 0.00 LIG
11216ATOM 6945 H4 LIG 1 -1.612 -9.321 -1.378 1.00 0.00 LIG
11217ATOM 6946 H5 LIG 1 -1.181 -7.619 -1.202 1.00 0.00 LIG
11218ATOM 6947 H6 LIG 1 -2.914 -5.631 -3.981 1.00 0.00 LIG
11219ATOM 6948 H7 LIG 1 -2.006 -5.599 -2.474 1.00 0.00 LIG
11220ATOM 6949 H8 LIG 1 0.918 -8.156 -1.490 1.00 0.00 LIG
11221ATOM 6950 H9 LIG 1 0.578 -8.422 -3.170 1.00 0.00 LIG
11222ATOM 6951 H10 LIG 1 -3.751 -3.992 -2.258 1.00 0.00 LIG
11223ATOM 6952 H11 LIG 1 -4.100 -5.347 -1.195 1.00 0.00 LIG
11224ATOM 6953 H12 LIG 1 0.503 -10.471 -0.921 1.00 0.00 LIG
11225ATOM 6954 H13 LIG 1 1.821 -10.268 -2.060 1.00 0.00 LIG
11226ATOM 6955 H14 LIG 1 -6.151 -4.860 -2.137 1.00 0.00 LIG
11227ATOM 6956 H15 LIG 1 -5.647 -6.238 -3.107 1.00 0.00 LIG
11228ATOM 6957 H16 LIG 1 0.465 -11.059 -3.909 1.00 0.00 LIG
11229ATOM 6958 H17 LIG 1 -0.968 -10.995 -3.017 1.00 0.00 LIG
11230ATOM 6959 H18 LIG 1 -5.017 -4.718 -4.936 1.00 0.00 LIG
11231ATOM 6960 H19 LIG 1 -5.237 -3.325 -3.883 1.00 0.00 LIG
11232ATOM 6961 H20 LIG 1 0.926 -13.111 -3.499 1.00 0.00 LIG
11233ATOM 6962 H21 LIG 1 -0.667 -13.212 -2.799 1.00 0.00 LIG
11234ATOM 6963 H22 LIG 1 -7.686 -4.250 -3.537 1.00 0.00 LIG
11235ATOM 6964 H23 LIG 1 -7.340 -5.265 -4.934 1.00 0.00 LIG
11236ATOM 6965 H24 LIG 1 0.640 -14.155 -1.159 1.00 0.00 LIG
11237ATOM 6966 H25 LIG 1 0.493 -12.519 -0.564 1.00 0.00 LIG
11238ATOM 6967 H26 LIG 1 -8.441 -3.345 -5.792 1.00 0.00 LIG
11239ATOM 6968 H27 LIG 1 -6.752 -3.114 -6.195 1.00 0.00 LIG
11240ATOM 6969 H28 LIG 1 2.728 -12.168 -2.016 1.00 0.00 LIG
11241ATOM 6970 H29 LIG 1 2.833 -13.917 -1.914 1.00 0.00 LIG
11242ATOM 6971 H30 LIG 1 -6.546 -1.730 -4.021 1.00 0.00 LIG
11243ATOM 6972 H31 LIG 1 -8.311 -1.854 -3.866 1.00 0.00 LIG
11244ATOM 6973 H32 LIG 1 3.015 -13.871 0.459 1.00 0.00 LIG
11245ATOM 6974 H33 LIG 1 2.303 -12.255 0.571 1.00 0.00 LIG
11246ATOM 6975 H34 LIG 1 3.939 -12.449 -0.056 1.00 0.00 LIG
11247ATOM 6976 H35 LIG 1 -7.322 1.181 -5.613 1.00 0.00 LIG
11248TER
11249REMARK Energy: -36.9396
11250REMARK SimpleFitness: -36.9396
11251REMARK FullFitness: -1934.7749
11252REMARK InterFull: -29.2011
11253REMARK IntraFull: -20.9527
11254REMARK solvFull: -2224.12
11255REMARK surfFull: 339.499
11256REMARK extraFull: 0.0
11257REMARK deltaGcompsolvpol: -2224.12
11258REMARK deltaGcompsolvnonpol: 339.499
11259REMARK deltaGprotsolvpol: -2238.93
11260REMARK deltaGprotsolvnonpol: 342.183
11261REMARK deltaGligsolvpol: -5.24433
11262REMARK deltaGligsolvnonpol: 8.21939
11263REMARK deltaGvdw: -29.2011
11264REMARK deltaGelec: 0.0
11265REMARK deltaG: -6.5565734
11266REMARK Cluster: 22
11267REMARK ClusterRank: 7
11268ATOM 6921 O LIG 1 -8.220 -0.516 -5.941 1.00 0.00 LIG
11269ATOM 6922 O1 LIG 1 -6.524 -0.422 -4.455 1.00 0.00 LIG
11270ATOM 6923 C LIG 1 -3.546 -6.563 -2.130 1.00 0.00 LIG
11271ATOM 6924 C1 LIG 1 -3.654 -5.341 -3.030 1.00 0.00 LIG
11272ATOM 6925 C2 LIG 1 -2.221 -7.286 -2.264 1.00 0.00 LIG
11273ATOM 6926 C3 LIG 1 -4.692 -5.524 -4.116 1.00 0.00 LIG
11274ATOM 6927 C4 LIG 1 -2.274 -8.390 -3.298 1.00 0.00 LIG
11275ATOM 6928 C5 LIG 1 -6.104 -5.568 -3.549 1.00 0.00 LIG
11276ATOM 6929 C6 LIG 1 -1.223 -9.424 -2.951 1.00 0.00 LIG
11277ATOM 6930 C7 LIG 1 -7.106 -6.252 -4.459 1.00 0.00 LIG
11278ATOM 6931 C8 LIG 1 -1.236 -10.571 -3.956 1.00 0.00 LIG
11279ATOM 6932 C9 LIG 1 -7.160 -5.712 -5.878 1.00 0.00 LIG
11280ATOM 6933 C10 LIG 1 -0.277 -11.731 -3.665 1.00 0.00 LIG
11281ATOM 6934 C11 LIG 1 -8.270 -4.696 -6.040 1.00 0.00 LIG
11282ATOM 6935 C12 LIG 1 0.666 -11.518 -2.494 1.00 0.00 LIG
11283ATOM 6936 C13 LIG 1 -7.744 -3.295 -6.266 1.00 0.00 LIG
11284ATOM 6937 C14 LIG 1 1.515 -12.754 -2.306 1.00 0.00 LIG
11285ATOM 6938 C15 LIG 1 -7.533 -2.549 -4.956 1.00 0.00 LIG
11286ATOM 6939 C16 LIG 1 2.430 -12.566 -1.120 1.00 0.00 LIG
11287ATOM 6940 C17 LIG 1 -7.281 -1.080 -5.151 1.00 0.00 LIG
11288ATOM 6941 H LIG 1 -4.365 -7.267 -2.294 1.00 0.00 LIG
11289ATOM 6942 H1 LIG 1 -3.630 -6.212 -1.099 1.00 0.00 LIG
11290ATOM 6943 H2 LIG 1 -2.687 -5.125 -3.486 1.00 0.00 LIG
11291ATOM 6944 H3 LIG 1 -3.931 -4.472 -2.427 1.00 0.00 LIG
11292ATOM 6945 H4 LIG 1 -1.983 -7.737 -1.300 1.00 0.00 LIG
11293ATOM 6946 H5 LIG 1 -1.416 -6.589 -2.497 1.00 0.00 LIG
11294ATOM 6947 H6 LIG 1 -4.467 -6.437 -4.660 1.00 0.00 LIG
11295ATOM 6948 H7 LIG 1 -4.615 -4.696 -4.827 1.00 0.00 LIG
11296ATOM 6949 H8 LIG 1 -2.108 -7.985 -4.300 1.00 0.00 LIG
11297ATOM 6950 H9 LIG 1 -3.259 -8.861 -3.289 1.00 0.00 LIG
11298ATOM 6951 H10 LIG 1 -6.434 -4.562 -3.291 1.00 0.00 LIG
11299ATOM 6952 H11 LIG 1 -6.110 -6.127 -2.620 1.00 0.00 LIG
11300ATOM 6953 H12 LIG 1 -1.424 -9.799 -1.945 1.00 0.00 LIG
11301ATOM 6954 H13 LIG 1 -0.243 -8.940 -2.931 1.00 0.00 LIG
11302ATOM 6955 H14 LIG 1 -8.097 -6.212 -4.000 1.00 0.00 LIG
11303ATOM 6956 H15 LIG 1 -6.843 -7.309 -4.501 1.00 0.00 LIG
11304ATOM 6957 H16 LIG 1 -1.064 -10.172 -4.953 1.00 0.00 LIG
11305ATOM 6958 H17 LIG 1 -2.225 -10.984 -4.058 1.00 0.00 LIG
11306ATOM 6959 H18 LIG 1 -7.400 -6.557 -6.530 1.00 0.00 LIG
11307ATOM 6960 H19 LIG 1 -6.205 -5.316 -6.227 1.00 0.00 LIG
11308ATOM 6961 H20 LIG 1 0.303 -11.952 -4.563 1.00 0.00 LIG
11309ATOM 6962 H21 LIG 1 -0.864 -12.633 -3.475 1.00 0.00 LIG
11310ATOM 6963 H22 LIG 1 -8.951 -4.718 -5.187 1.00 0.00 LIG
11311ATOM 6964 H23 LIG 1 -8.850 -4.975 -6.924 1.00 0.00 LIG
11312ATOM 6965 H24 LIG 1 0.103 -11.340 -1.575 1.00 0.00 LIG
11313ATOM 6966 H25 LIG 1 1.311 -10.653 -2.671 1.00 0.00 LIG
11314ATOM 6967 H26 LIG 1 -8.461 -2.765 -6.895 1.00 0.00 LIG
11315ATOM 6968 H27 LIG 1 -6.811 -3.339 -6.832 1.00 0.00 LIG
11316ATOM 6969 H28 LIG 1 2.105 -12.944 -3.206 1.00 0.00 LIG
11317ATOM 6970 H29 LIG 1 0.872 -13.623 -2.140 1.00 0.00 LIG
11318ATOM 6971 H30 LIG 1 -6.649 -2.944 -4.459 1.00 0.00 LIG
11319ATOM 6972 H31 LIG 1 -8.394 -2.667 -4.292 1.00 0.00 LIG
11320ATOM 6973 H32 LIG 1 1.849 -12.355 -0.219 1.00 0.00 LIG
11321ATOM 6974 H33 LIG 1 3.111 -11.729 -1.292 1.00 0.00 LIG
11322ATOM 6975 H34 LIG 1 3.022 -13.469 -0.948 1.00 0.00 LIG
11323ATOM 6976 H35 LIG 1 -8.169 0.462 -5.874 1.00 0.00 LIG
11324TER
11325REMARK Energy: -62.2768
11326REMARK SimpleFitness: -62.2768
11327REMARK FullFitness: -1963.0311
11328REMARK InterFull: -43.6657
11329REMARK IntraFull: -30.5365
11330REMARK solvFull: -2229.2
11331REMARK surfFull: 340.371
11332REMARK extraFull: 0.0
11333REMARK deltaGcompsolvpol: -2229.2
11334REMARK deltaGcompsolvnonpol: 340.371
11335REMARK deltaGprotsolvpol: -2238.93
11336REMARK deltaGprotsolvnonpol: 342.183
11337REMARK deltaGligsolvpol: -5.20473
11338REMARK deltaGligsolvnonpol: 8.15272
11339REMARK deltaGvdw: -43.6657
11340REMARK deltaGelec: 0.0
11341REMARK deltaG: -8.149435
11342REMARK Cluster: 23
11343REMARK ClusterRank: 0
11344ATOM 6921 O LIG 1 0.485 -19.262 -5.451 1.00 0.00 LIG
11345ATOM 6922 O1 LIG 1 0.388 -18.041 -7.355 1.00 0.00 LIG
11346ATOM 6923 C LIG 1 1.843 -11.048 -2.104 1.00 0.00 LIG
11347ATOM 6924 C1 LIG 1 1.905 -12.362 -1.351 1.00 0.00 LIG
11348ATOM 6925 C2 LIG 1 0.410 -10.564 -2.228 1.00 0.00 LIG
11349ATOM 6926 C3 LIG 1 1.338 -13.531 -2.135 1.00 0.00 LIG
11350ATOM 6927 C4 LIG 1 0.336 -9.104 -1.838 1.00 0.00 LIG
11351ATOM 6928 C5 LIG 1 2.304 -13.997 -3.207 1.00 0.00 LIG
11352ATOM 6929 C6 LIG 1 -1.075 -8.567 -1.917 1.00 0.00 LIG
11353ATOM 6930 C7 LIG 1 1.814 -13.614 -4.590 1.00 0.00 LIG
11354ATOM 6931 C8 LIG 1 -1.401 -8.124 -3.326 1.00 0.00 LIG
11355ATOM 6932 C9 LIG 1 2.885 -13.855 -5.640 1.00 0.00 LIG
11356ATOM 6933 C10 LIG 1 -2.777 -7.498 -3.430 1.00 0.00 LIG
11357ATOM 6934 C11 LIG 1 3.257 -15.317 -5.798 1.00 0.00 LIG
11358ATOM 6935 C12 LIG 1 -2.931 -6.275 -2.551 1.00 0.00 LIG
11359ATOM 6936 C13 LIG 1 2.131 -16.126 -6.412 1.00 0.00 LIG
11360ATOM 6937 C14 LIG 1 -4.149 -5.489 -2.978 1.00 0.00 LIG
11361ATOM 6938 C15 LIG 1 1.816 -17.323 -5.536 1.00 0.00 LIG
11362ATOM 6939 C16 LIG 1 -4.272 -4.252 -2.120 1.00 0.00 LIG
11363ATOM 6940 C17 LIG 1 0.800 -18.194 -6.217 1.00 0.00 LIG
11364ATOM 6941 H LIG 1 2.296 -11.145 -3.092 1.00 0.00 LIG
11365ATOM 6942 H1 LIG 1 2.436 -10.307 -1.566 1.00 0.00 LIG
11366ATOM 6943 H2 LIG 1 1.348 -12.254 -0.417 1.00 0.00 LIG
11367ATOM 6944 H3 LIG 1 2.943 -12.578 -1.083 1.00 0.00 LIG
11368ATOM 6945 H4 LIG 1 -0.245 -11.145 -1.579 1.00 0.00 LIG
11369ATOM 6946 H5 LIG 1 0.052 -10.711 -3.249 1.00 0.00 LIG
11370ATOM 6947 H6 LIG 1 0.359 -13.297 -2.563 1.00 0.00 LIG
11371ATOM 6948 H7 LIG 1 1.194 -14.352 -1.431 1.00 0.00 LIG
11372ATOM 6949 H8 LIG 1 0.997 -8.508 -2.469 1.00 0.00 LIG
11373ATOM 6950 H9 LIG 1 0.688 -9.003 -0.809 1.00 0.00 LIG
11374ATOM 6951 H10 LIG 1 2.387 -15.085 -3.146 1.00 0.00 LIG
11375ATOM 6952 H11 LIG 1 3.300 -13.582 -3.032 1.00 0.00 LIG
11376ATOM 6953 H12 LIG 1 -1.142 -7.716 -1.235 1.00 0.00 LIG
11377ATOM 6954 H13 LIG 1 -1.791 -9.321 -1.581 1.00 0.00 LIG
11378ATOM 6955 H14 LIG 1 1.546 -12.555 -4.603 1.00 0.00 LIG
11379ATOM 6956 H15 LIG 1 0.903 -14.171 -4.825 1.00 0.00 LIG
11380ATOM 6957 H16 LIG 1 -1.353 -8.983 -4.001 1.00 0.00 LIG
11381ATOM 6958 H17 LIG 1 -0.648 -7.406 -3.663 1.00 0.00 LIG
11382ATOM 6959 H18 LIG 1 3.780 -13.289 -5.368 1.00 0.00 LIG
11383ATOM 6960 H19 LIG 1 2.543 -13.471 -6.604 1.00 0.00 LIG
11384ATOM 6961 H20 LIG 1 -3.541 -8.234 -3.166 1.00 0.00 LIG
11385ATOM 6962 H21 LIG 1 -2.944 -7.211 -4.472 1.00 0.00 LIG
11386ATOM 6963 H22 LIG 1 3.572 -15.750 -4.846 1.00 0.00 LIG
11387ATOM 6964 H23 LIG 1 4.121 -15.374 -6.462 1.00 0.00 LIG
11388ATOM 6965 H24 LIG 1 -2.045 -5.642 -2.622 1.00 0.00 LIG
11389ATOM 6966 H25 LIG 1 -3.039 -6.572 -1.505 1.00 0.00 LIG
11390ATOM 6967 H26 LIG 1 2.443 -16.464 -7.405 1.00 0.00 LIG
11391ATOM 6968 H27 LIG 1 1.236 -15.515 -6.561 1.00 0.00 LIG
11392ATOM 6969 H28 LIG 1 -5.045 -6.106 -2.877 1.00 0.00 LIG
11393ATOM 6970 H29 LIG 1 -4.057 -5.202 -4.029 1.00 0.00 LIG
11394ATOM 6971 H30 LIG 1 1.410 -16.985 -4.577 1.00 0.00 LIG
11395ATOM 6972 H31 LIG 1 2.724 -17.908 -5.363 1.00 0.00 LIG
11396ATOM 6973 H32 LIG 1 -3.388 -3.619 -2.233 1.00 0.00 LIG
11397ATOM 6974 H33 LIG 1 -4.365 -4.525 -1.066 1.00 0.00 LIG
11398ATOM 6975 H34 LIG 1 -5.154 -3.674 -2.409 1.00 0.00 LIG
11399ATOM 6976 H35 LIG 1 -0.075 -19.877 -5.972 1.00 0.00 LIG
11400TER
11401REMARK Energy: -62.7142
11402REMARK SimpleFitness: -62.7142
11403REMARK FullFitness: -1962.211
11404REMARK InterFull: -41.9964
11405REMARK IntraFull: -36.0517
11406REMARK solvFull: -2224.22
11407REMARK surfFull: 340.057
11408REMARK extraFull: 0.0
11409REMARK deltaGcompsolvpol: -2224.22
11410REMARK deltaGcompsolvnonpol: 340.057
11411REMARK deltaGprotsolvpol: -2238.93
11412REMARK deltaGprotsolvnonpol: 342.183
11413REMARK deltaGligsolvpol: -5.18836
11414REMARK deltaGligsolvnonpol: 7.86577
11415REMARK deltaGvdw: -41.9964
11416REMARK deltaGelec: 0.0
11417REMARK deltaG: -7.6903043
11418REMARK Cluster: 23
11419REMARK ClusterRank: 1
11420ATOM 6921 O LIG 1 0.214 -18.503 -7.780 1.00 0.00 LIG
11421ATOM 6922 O1 LIG 1 -0.391 -17.009 -6.189 1.00 0.00 LIG
11422ATOM 6923 C LIG 1 1.114 -11.422 -1.410 1.00 0.00 LIG
11423ATOM 6924 C1 LIG 1 2.474 -12.033 -1.717 1.00 0.00 LIG
11424ATOM 6925 C2 LIG 1 0.790 -10.230 -2.287 1.00 0.00 LIG
11425ATOM 6926 C3 LIG 1 2.716 -12.383 -3.180 1.00 0.00 LIG
11426ATOM 6927 C4 LIG 1 -0.421 -9.475 -1.786 1.00 0.00 LIG
11427ATOM 6928 C5 LIG 1 1.661 -13.282 -3.810 1.00 0.00 LIG
11428ATOM 6929 C6 LIG 1 -0.952 -8.487 -2.797 1.00 0.00 LIG
11429ATOM 6930 C7 LIG 1 1.586 -14.665 -3.186 1.00 0.00 LIG
11430ATOM 6931 C8 LIG 1 -2.294 -7.976 -2.324 1.00 0.00 LIG
11431ATOM 6932 C9 LIG 1 2.783 -15.536 -3.534 1.00 0.00 LIG
11432ATOM 6933 C10 LIG 1 -2.797 -6.906 -3.260 1.00 0.00 LIG
11433ATOM 6934 C11 LIG 1 2.422 -16.605 -4.550 1.00 0.00 LIG
11434ATOM 6935 C12 LIG 1 -4.175 -6.446 -2.854 1.00 0.00 LIG
11435ATOM 6936 C13 LIG 1 2.235 -16.026 -5.940 1.00 0.00 LIG
11436ATOM 6937 C14 LIG 1 -4.627 -5.346 -3.788 1.00 0.00 LIG
11437ATOM 6938 C15 LIG 1 1.920 -17.125 -6.937 1.00 0.00 LIG
11438ATOM 6939 C16 LIG 1 -5.988 -4.844 -3.370 1.00 0.00 LIG
11439ATOM 6940 C17 LIG 1 0.473 -17.528 -6.880 1.00 0.00 LIG
11440ATOM 6941 H LIG 1 1.107 -11.113 -0.364 1.00 0.00 LIG
11441ATOM 6942 H1 LIG 1 0.329 -12.174 -1.518 1.00 0.00 LIG
11442ATOM 6943 H2 LIG 1 2.607 -12.924 -1.099 1.00 0.00 LIG
11443ATOM 6944 H3 LIG 1 3.249 -11.326 -1.408 1.00 0.00 LIG
11444ATOM 6945 H4 LIG 1 0.562 -10.608 -3.281 1.00 0.00 LIG
11445ATOM 6946 H5 LIG 1 1.647 -9.558 -2.357 1.00 0.00 LIG
11446ATOM 6947 H6 LIG 1 3.697 -12.854 -3.268 1.00 0.00 LIG
11447ATOM 6948 H7 LIG 1 2.779 -11.462 -3.760 1.00 0.00 LIG
11448ATOM 6949 H8 LIG 1 -0.181 -8.961 -0.852 1.00 0.00 LIG
11449ATOM 6950 H9 LIG 1 -1.214 -10.187 -1.571 1.00 0.00 LIG
11450ATOM 6951 H10 LIG 1 1.879 -13.377 -4.876 1.00 0.00 LIG
11451ATOM 6952 H11 LIG 1 0.678 -12.811 -3.738 1.00 0.00 LIG
11452ATOM 6953 H12 LIG 1 -1.082 -8.975 -3.766 1.00 0.00 LIG
11453ATOM 6954 H13 LIG 1 -0.245 -7.664 -2.929 1.00 0.00 LIG
11454ATOM 6955 H14 LIG 1 0.670 -15.157 -3.521 1.00 0.00 LIG
11455ATOM 6956 H15 LIG 1 1.513 -14.573 -2.100 1.00 0.00 LIG
11456ATOM 6957 H16 LIG 1 -2.201 -7.564 -1.318 1.00 0.00 LIG
11457ATOM 6958 H17 LIG 1 -3.011 -8.801 -2.277 1.00 0.00 LIG
11458ATOM 6959 H18 LIG 1 3.112 -16.040 -2.621 1.00 0.00 LIG
11459ATOM 6960 H19 LIG 1 3.623 -14.941 -3.900 1.00 0.00 LIG
11460ATOM 6961 H20 LIG 1 -2.805 -7.273 -4.290 1.00 0.00 LIG
11461ATOM 6962 H21 LIG 1 -2.122 -6.055 -3.211 1.00 0.00 LIG
11462ATOM 6963 H22 LIG 1 1.515 -17.126 -4.231 1.00 0.00 LIG
11463ATOM 6964 H23 LIG 1 3.224 -17.346 -4.585 1.00 0.00 LIG
11464ATOM 6965 H24 LIG 1 -4.151 -6.076 -1.826 1.00 0.00 LIG
11465ATOM 6966 H25 LIG 1 -4.877 -7.284 -2.889 1.00 0.00 LIG
11466ATOM 6967 H26 LIG 1 3.164 -15.532 -6.237 1.00 0.00 LIG
11467ATOM 6968 H27 LIG 1 1.449 -15.266 -5.943 1.00 0.00 LIG
11468ATOM 6969 H28 LIG 1 -4.668 -5.723 -4.813 1.00 0.00 LIG
11469ATOM 6970 H29 LIG 1 -3.907 -4.523 -3.768 1.00 0.00 LIG
11470ATOM 6971 H30 LIG 1 2.548 -18.000 -6.745 1.00 0.00 LIG
11471ATOM 6972 H31 LIG 1 2.116 -16.753 -7.946 1.00 0.00 LIG
11472ATOM 6973 H32 LIG 1 -5.952 -4.440 -2.355 1.00 0.00 LIG
11473ATOM 6974 H33 LIG 1 -6.718 -5.658 -3.389 1.00 0.00 LIG
11474ATOM 6975 H34 LIG 1 -6.327 -4.055 -4.046 1.00 0.00 LIG
11475ATOM 6976 H35 LIG 1 -0.745 -18.703 -7.787 1.00 0.00 LIG
11476TER
11477REMARK Energy: -60.2
11478REMARK SimpleFitness: -60.2
11479REMARK FullFitness: -1960.7333
11480REMARK InterFull: -45.8203
11481REMARK IntraFull: -28.7672
11482REMARK solvFull: -2226.38
11483REMARK surfFull: 340.234
11484REMARK extraFull: 0.0
11485REMARK deltaGcompsolvpol: -2226.38
11486REMARK deltaGcompsolvnonpol: 340.234
11487REMARK deltaGprotsolvpol: -2238.93
11488REMARK deltaGprotsolvnonpol: 342.183
11489REMARK deltaGligsolvpol: -5.28971
11490REMARK deltaGligsolvnonpol: 8.13536
11491REMARK deltaGvdw: -45.8203
11492REMARK deltaGelec: 0.0
11493REMARK deltaG: -8.186789
11494REMARK Cluster: 23
11495REMARK ClusterRank: 2
11496ATOM 6921 O LIG 1 0.980 -19.199 -5.692 1.00 0.00 LIG
11497ATOM 6922 O1 LIG 1 2.583 -18.381 -7.070 1.00 0.00 LIG
11498ATOM 6923 C LIG 1 1.925 -11.165 -2.051 1.00 0.00 LIG
11499ATOM 6924 C1 LIG 1 2.143 -12.452 -1.275 1.00 0.00 LIG
11500ATOM 6925 C2 LIG 1 0.448 -10.869 -2.217 1.00 0.00 LIG
11501ATOM 6926 C3 LIG 1 2.485 -13.639 -2.156 1.00 0.00 LIG
11502ATOM 6927 C4 LIG 1 0.176 -9.390 -2.069 1.00 0.00 LIG
11503ATOM 6928 C5 LIG 1 1.316 -14.190 -2.950 1.00 0.00 LIG
11504ATOM 6929 C6 LIG 1 -1.260 -9.127 -2.456 1.00 0.00 LIG
11505ATOM 6930 C7 LIG 1 1.300 -13.649 -4.370 1.00 0.00 LIG
11506ATOM 6931 C8 LIG 1 -1.549 -7.653 -2.394 1.00 0.00 LIG
11507ATOM 6932 C9 LIG 1 0.833 -14.703 -5.353 1.00 0.00 LIG
11508ATOM 6933 C10 LIG 1 -2.954 -7.386 -2.873 1.00 0.00 LIG
11509ATOM 6934 C11 LIG 1 1.999 -15.273 -6.145 1.00 0.00 LIG
11510ATOM 6935 C12 LIG 1 -3.306 -5.939 -2.622 1.00 0.00 LIG
11511ATOM 6936 C13 LIG 1 2.946 -16.143 -5.329 1.00 0.00 LIG
11512ATOM 6937 C14 LIG 1 -4.607 -5.602 -3.310 1.00 0.00 LIG
11513ATOM 6938 C15 LIG 1 2.305 -17.438 -4.853 1.00 0.00 LIG
11514ATOM 6939 C16 LIG 1 -4.968 -4.165 -3.020 1.00 0.00 LIG
11515ATOM 6940 C17 LIG 1 1.968 -18.333 -6.015 1.00 0.00 LIG
11516ATOM 6941 H LIG 1 2.417 -11.211 -3.025 1.00 0.00 LIG
11517ATOM 6942 H1 LIG 1 2.390 -10.343 -1.507 1.00 0.00 LIG
11518ATOM 6943 H2 LIG 1 1.279 -12.684 -0.646 1.00 0.00 LIG
11519ATOM 6944 H3 LIG 1 2.993 -12.295 -0.604 1.00 0.00 LIG
11520ATOM 6945 H4 LIG 1 -0.142 -11.421 -1.486 1.00 0.00 LIG
11521ATOM 6946 H5 LIG 1 0.114 -11.197 -3.203 1.00 0.00 LIG
11522ATOM 6947 H6 LIG 1 2.839 -14.436 -1.497 1.00 0.00 LIG
11523ATOM 6948 H7 LIG 1 3.314 -13.388 -2.821 1.00 0.00 LIG
11524ATOM 6949 H8 LIG 1 0.846 -8.815 -2.711 1.00 0.00 LIG
11525ATOM 6950 H9 LIG 1 0.356 -9.073 -1.038 1.00 0.00 LIG
11526ATOM 6951 H10 LIG 1 0.368 -13.984 -2.446 1.00 0.00 LIG
11527ATOM 6952 H11 LIG 1 1.427 -15.276 -2.991 1.00 0.00 LIG
11528ATOM 6953 H12 LIG 1 -1.931 -9.658 -1.778 1.00 0.00 LIG
11529ATOM 6954 H13 LIG 1 -1.447 -9.499 -3.468 1.00 0.00 LIG
11530ATOM 6955 H14 LIG 1 2.286 -13.276 -4.660 1.00 0.00 LIG
11531ATOM 6956 H15 LIG 1 0.611 -12.804 -4.415 1.00 0.00 LIG
11532ATOM 6957 H16 LIG 1 -0.841 -7.117 -3.029 1.00 0.00 LIG
11533ATOM 6958 H17 LIG 1 -1.417 -7.293 -1.371 1.00 0.00 LIG
11534ATOM 6959 H18 LIG 1 0.153 -14.227 -6.062 1.00 0.00 LIG
11535ATOM 6960 H19 LIG 1 0.267 -15.488 -4.847 1.00 0.00 LIG
11536ATOM 6961 H20 LIG 1 -3.665 -8.038 -2.357 1.00 0.00 LIG
11537ATOM 6962 H21 LIG 1 -3.017 -7.607 -3.942 1.00 0.00 LIG
11538ATOM 6963 H22 LIG 1 2.568 -14.445 -6.577 1.00 0.00 LIG
11539ATOM 6964 H23 LIG 1 1.606 -15.850 -6.985 1.00 0.00 LIG
11540ATOM 6965 H24 LIG 1 -2.513 -5.289 -2.999 1.00 0.00 LIG
11541ATOM 6966 H25 LIG 1 -3.390 -5.760 -1.547 1.00 0.00 LIG
11542ATOM 6967 H26 LIG 1 3.314 -15.586 -4.465 1.00 0.00 LIG
11543ATOM 6968 H27 LIG 1 3.820 -16.366 -5.942 1.00 0.00 LIG
11544ATOM 6969 H28 LIG 1 -5.400 -6.267 -2.959 1.00 0.00 LIG
11545ATOM 6970 H29 LIG 1 -4.503 -5.748 -4.389 1.00 0.00 LIG
11546ATOM 6971 H30 LIG 1 1.399 -17.225 -4.280 1.00 0.00 LIG
11547ATOM 6972 H31 LIG 1 2.999 -17.981 -4.207 1.00 0.00 LIG
11548ATOM 6973 H32 LIG 1 -4.175 -3.496 -3.365 1.00 0.00 LIG
11549ATOM 6974 H33 LIG 1 -5.100 -4.016 -1.944 1.00 0.00 LIG
11550ATOM 6975 H34 LIG 1 -5.898 -3.895 -3.526 1.00 0.00 LIG
11551ATOM 6976 H35 LIG 1 0.834 -19.816 -6.440 1.00 0.00 LIG
11552TER
11553REMARK Energy: -57.0187
11554REMARK SimpleFitness: -57.0187
11555REMARK FullFitness: -1957.0635
11556REMARK InterFull: -40.827
11557REMARK IntraFull: -32.4885
11558REMARK solvFull: -2223.85
11559REMARK surfFull: 340.102
11560REMARK extraFull: 0.0
11561REMARK deltaGcompsolvpol: -2223.85
11562REMARK deltaGcompsolvnonpol: 340.102
11563REMARK deltaGprotsolvpol: -2238.93
11564REMARK deltaGprotsolvnonpol: 342.183
11565REMARK deltaGligsolvpol: -5.23791
11566REMARK deltaGligsolvnonpol: 8.10448
11567REMARK deltaGvdw: -40.827
11568REMARK deltaGelec: 0.0
11569REMARK deltaG: -7.572337
11570REMARK Cluster: 23
11571REMARK ClusterRank: 3
11572ATOM 6921 O LIG 1 0.711 -19.290 -4.474 1.00 0.00 LIG
11573ATOM 6922 O1 LIG 1 2.863 -18.722 -4.897 1.00 0.00 LIG
11574ATOM 6923 C LIG 1 1.103 -10.518 -1.686 1.00 0.00 LIG
11575ATOM 6924 C1 LIG 1 1.700 -11.865 -1.319 1.00 0.00 LIG
11576ATOM 6925 C2 LIG 1 -0.071 -10.705 -2.606 1.00 0.00 LIG
11577ATOM 6926 C3 LIG 1 2.778 -12.321 -2.277 1.00 0.00 LIG
11578ATOM 6927 C4 LIG 1 -1.129 -9.622 -2.474 1.00 0.00 LIG
11579ATOM 6928 C5 LIG 1 2.248 -12.982 -3.531 1.00 0.00 LIG
11580ATOM 6929 C6 LIG 1 -0.670 -8.188 -2.604 1.00 0.00 LIG
11581ATOM 6930 C7 LIG 1 3.416 -13.564 -4.304 1.00 0.00 LIG
11582ATOM 6931 C8 LIG 1 -1.843 -7.288 -2.258 1.00 0.00 LIG
11583ATOM 6932 C9 LIG 1 2.973 -14.309 -5.547 1.00 0.00 LIG
11584ATOM 6933 C10 LIG 1 -2.867 -7.211 -3.372 1.00 0.00 LIG
11585ATOM 6934 C11 LIG 1 2.150 -15.525 -5.179 1.00 0.00 LIG
11586ATOM 6935 C12 LIG 1 -4.136 -6.551 -2.867 1.00 0.00 LIG
11587ATOM 6936 C13 LIG 1 2.011 -16.440 -6.376 1.00 0.00 LIG
11588ATOM 6937 C14 LIG 1 -3.996 -5.058 -2.636 1.00 0.00 LIG
11589ATOM 6938 C15 LIG 1 1.063 -17.584 -6.063 1.00 0.00 LIG
11590ATOM 6939 C16 LIG 1 -4.032 -4.315 -3.950 1.00 0.00 LIG
11591ATOM 6940 C17 LIG 1 1.668 -18.535 -5.065 1.00 0.00 LIG
11592ATOM 6941 H LIG 1 1.852 -9.861 -2.134 1.00 0.00 LIG
11593ATOM 6942 H1 LIG 1 0.746 -10.040 -0.771 1.00 0.00 LIG
11594ATOM 6943 H2 LIG 1 0.924 -12.629 -1.224 1.00 0.00 LIG
11595ATOM 6944 H3 LIG 1 2.164 -11.769 -0.336 1.00 0.00 LIG
11596ATOM 6945 H4 LIG 1 -0.520 -11.668 -2.373 1.00 0.00 LIG
11597ATOM 6946 H5 LIG 1 0.257 -10.810 -3.631 1.00 0.00 LIG
11598ATOM 6947 H6 LIG 1 3.362 -13.069 -1.742 1.00 0.00 LIG
11599ATOM 6948 H7 LIG 1 3.446 -11.494 -2.531 1.00 0.00 LIG
11600ATOM 6949 H8 LIG 1 -1.607 -9.732 -1.499 1.00 0.00 LIG
11601ATOM 6950 H9 LIG 1 -1.902 -9.827 -3.219 1.00 0.00 LIG
11602ATOM 6951 H10 LIG 1 1.721 -12.263 -4.160 1.00 0.00 LIG
11603ATOM 6952 H11 LIG 1 1.536 -13.759 -3.245 1.00 0.00 LIG
11604ATOM 6953 H12 LIG 1 -0.310 -7.975 -3.613 1.00 0.00 LIG
11605ATOM 6954 H13 LIG 1 0.145 -7.989 -1.903 1.00 0.00 LIG
11606ATOM 6955 H14 LIG 1 3.976 -14.245 -3.658 1.00 0.00 LIG
11607ATOM 6956 H15 LIG 1 4.095 -12.756 -4.588 1.00 0.00 LIG
11608ATOM 6957 H16 LIG 1 -1.487 -6.283 -2.037 1.00 0.00 LIG
11609ATOM 6958 H17 LIG 1 -2.325 -7.657 -1.351 1.00 0.00 LIG
11610ATOM 6959 H18 LIG 1 3.859 -14.627 -6.104 1.00 0.00 LIG
11611ATOM 6960 H19 LIG 1 2.395 -13.650 -6.199 1.00 0.00 LIG
11612ATOM 6961 H20 LIG 1 -3.122 -8.217 -3.710 1.00 0.00 LIG
11613ATOM 6962 H21 LIG 1 -2.454 -6.678 -4.232 1.00 0.00 LIG
11614ATOM 6963 H22 LIG 1 1.157 -15.220 -4.837 1.00 0.00 LIG
11615ATOM 6964 H23 LIG 1 2.632 -16.057 -4.355 1.00 0.00 LIG
11616ATOM 6965 H24 LIG 1 -4.419 -7.035 -1.930 1.00 0.00 LIG
11617ATOM 6966 H25 LIG 1 -4.946 -6.725 -3.580 1.00 0.00 LIG
11618ATOM 6967 H26 LIG 1 2.994 -16.814 -6.672 1.00 0.00 LIG
11619ATOM 6968 H27 LIG 1 1.614 -15.867 -7.217 1.00 0.00 LIG
11620ATOM 6969 H28 LIG 1 -3.077 -4.821 -2.095 1.00 0.00 LIG
11621ATOM 6970 H29 LIG 1 -4.832 -4.714 -2.022 1.00 0.00 LIG
11622ATOM 6971 H30 LIG 1 0.840 -18.146 -6.973 1.00 0.00 LIG
11623ATOM 6972 H31 LIG 1 0.131 -17.177 -5.658 1.00 0.00 LIG
11624ATOM 6973 H32 LIG 1 -4.968 -4.518 -4.478 1.00 0.00 LIG
11625ATOM 6974 H33 LIG 1 -3.205 -4.617 -4.595 1.00 0.00 LIG
11626ATOM 6975 H34 LIG 1 -3.960 -3.238 -3.778 1.00 0.00 LIG
11627ATOM 6976 H35 LIG 1 1.137 -19.959 -3.898 1.00 0.00 LIG
11628TER
11629REMARK Energy: -46.0322
11630REMARK SimpleFitness: -46.0322
11631REMARK FullFitness: -1946.7395
11632REMARK InterFull: -32.5391
11633REMARK IntraFull: -27.7773
11634REMARK solvFull: -2226.86
11635REMARK surfFull: 340.437
11636REMARK extraFull: 0.0
11637REMARK deltaGcompsolvpol: -2226.86
11638REMARK deltaGcompsolvnonpol: 340.437
11639REMARK deltaGprotsolvpol: -2238.93
11640REMARK deltaGprotsolvnonpol: 342.183
11641REMARK deltaGligsolvpol: -5.28088
11642REMARK deltaGligsolvnonpol: 8.59381
11643REMARK deltaGvdw: -32.5391
11644REMARK deltaGelec: 0.0
11645REMARK deltaG: -6.9844823
11646REMARK Cluster: 23
11647REMARK ClusterRank: 4
11648ATOM 6921 O LIG 1 -0.525 -16.969 -6.771 1.00 0.00 LIG
11649ATOM 6922 O1 LIG 1 0.215 -18.749 -5.589 1.00 0.00 LIG
11650ATOM 6923 C LIG 1 0.313 -12.446 -2.111 1.00 0.00 LIG
11651ATOM 6924 C1 LIG 1 1.574 -12.535 -1.277 1.00 0.00 LIG
11652ATOM 6925 C2 LIG 1 0.140 -11.124 -2.836 1.00 0.00 LIG
11653ATOM 6926 C3 LIG 1 2.844 -12.152 -2.016 1.00 0.00 LIG
11654ATOM 6927 C4 LIG 1 -0.155 -9.976 -1.894 1.00 0.00 LIG
11655ATOM 6928 C5 LIG 1 3.073 -12.875 -3.340 1.00 0.00 LIG
11656ATOM 6929 C6 LIG 1 -0.420 -8.654 -2.562 1.00 0.00 LIG
11657ATOM 6930 C7 LIG 1 2.961 -14.386 -3.230 1.00 0.00 LIG
11658ATOM 6931 C8 LIG 1 -1.666 -8.782 -3.415 1.00 0.00 LIG
11659ATOM 6932 C9 LIG 1 3.652 -15.065 -4.401 1.00 0.00 LIG
11660ATOM 6933 C10 LIG 1 -2.078 -7.450 -3.982 1.00 0.00 LIG
11661ATOM 6934 C11 LIG 1 2.984 -14.798 -5.743 1.00 0.00 LIG
11662ATOM 6935 C12 LIG 1 -2.666 -6.513 -2.934 1.00 0.00 LIG
11663ATOM 6936 C13 LIG 1 1.616 -15.446 -5.863 1.00 0.00 LIG
11664ATOM 6937 C14 LIG 1 -4.170 -6.456 -3.037 1.00 0.00 LIG
11665ATOM 6938 C15 LIG 1 1.741 -16.947 -6.076 1.00 0.00 LIG
11666ATOM 6939 C16 LIG 1 -4.761 -7.758 -2.572 1.00 0.00 LIG
11667ATOM 6940 C17 LIG 1 0.403 -17.631 -6.042 1.00 0.00 LIG
11668ATOM 6941 H LIG 1 -0.540 -12.625 -1.455 1.00 0.00 LIG
11669ATOM 6942 H1 LIG 1 0.307 -13.249 -2.852 1.00 0.00 LIG
11670ATOM 6943 H2 LIG 1 1.666 -13.552 -0.887 1.00 0.00 LIG
11671ATOM 6944 H3 LIG 1 1.474 -11.883 -0.405 1.00 0.00 LIG
11672ATOM 6945 H4 LIG 1 -0.674 -11.249 -3.552 1.00 0.00 LIG
11673ATOM 6946 H5 LIG 1 1.031 -10.895 -3.408 1.00 0.00 LIG
11674ATOM 6947 H6 LIG 1 3.678 -12.340 -1.340 1.00 0.00 LIG
11675ATOM 6948 H7 LIG 1 2.855 -11.074 -2.200 1.00 0.00 LIG
11676ATOM 6949 H8 LIG 1 0.639 -9.865 -1.151 1.00 0.00 LIG
11677ATOM 6950 H9 LIG 1 -1.082 -10.215 -1.387 1.00 0.00 LIG
11678ATOM 6951 H10 LIG 1 4.071 -12.612 -3.701 1.00 0.00 LIG
11679ATOM 6952 H11 LIG 1 2.368 -12.514 -4.092 1.00 0.00 LIG
11680ATOM 6953 H12 LIG 1 0.437 -8.331 -3.155 1.00 0.00 LIG
11681ATOM 6954 H13 LIG 1 -0.569 -7.902 -1.784 1.00 0.00 LIG
11682ATOM 6955 H14 LIG 1 1.915 -14.692 -3.170 1.00 0.00 LIG
11683ATOM 6956 H15 LIG 1 3.428 -14.715 -2.302 1.00 0.00 LIG
11684ATOM 6957 H16 LIG 1 -2.471 -9.219 -2.821 1.00 0.00 LIG
11685ATOM 6958 H17 LIG 1 -1.481 -9.457 -4.253 1.00 0.00 LIG
11686ATOM 6959 H18 LIG 1 3.698 -16.140 -4.213 1.00 0.00 LIG
11687ATOM 6960 H19 LIG 1 4.685 -14.710 -4.448 1.00 0.00 LIG
11688ATOM 6961 H20 LIG 1 -2.787 -7.591 -4.799 1.00 0.00 LIG
11689ATOM 6962 H21 LIG 1 -1.181 -7.025 -4.425 1.00 0.00 LIG
11690ATOM 6963 H22 LIG 1 3.625 -15.181 -6.542 1.00 0.00 LIG
11691ATOM 6964 H23 LIG 1 2.887 -13.722 -5.908 1.00 0.00 LIG
11692ATOM 6965 H24 LIG 1 -2.300 -5.499 -3.096 1.00 0.00 LIG
11693ATOM 6966 H25 LIG 1 -2.376 -6.805 -1.922 1.00 0.00 LIG
11694ATOM 6967 H26 LIG 1 1.103 -15.004 -6.719 1.00 0.00 LIG
11695ATOM 6968 H27 LIG 1 0.996 -15.228 -4.990 1.00 0.00 LIG
11696ATOM 6969 H28 LIG 1 -4.474 -6.246 -4.066 1.00 0.00 LIG
11697ATOM 6970 H29 LIG 1 -4.544 -5.647 -2.405 1.00 0.00 LIG
11698ATOM 6971 H30 LIG 1 2.341 -17.392 -5.279 1.00 0.00 LIG
11699ATOM 6972 H31 LIG 1 2.223 -17.164 -7.033 1.00 0.00 LIG
11700ATOM 6973 H32 LIG 1 -4.412 -7.974 -1.560 1.00 0.00 LIG
11701ATOM 6974 H33 LIG 1 -4.462 -8.595 -3.196 1.00 0.00 LIG
11702ATOM 6975 H34 LIG 1 -5.852 -7.708 -2.583 1.00 0.00 LIG
11703ATOM 6976 H35 LIG 1 -1.343 -17.502 -6.847 1.00 0.00 LIG
11704TER
11705REMARK Energy: -41.7983
11706REMARK SimpleFitness: -41.7983
11707REMARK FullFitness: -1943.9135
11708REMARK InterFull: -37.1158
11709REMARK IntraFull: -18.5216
11710REMARK solvFull: -2229.04
11711REMARK surfFull: 340.764
11712REMARK extraFull: 0.0
11713REMARK deltaGcompsolvpol: -2229.04
11714REMARK deltaGcompsolvnonpol: 340.764
11715REMARK deltaGprotsolvpol: -2238.93
11716REMARK deltaGprotsolvnonpol: 342.183
11717REMARK deltaGligsolvpol: -5.26775
11718REMARK deltaGligsolvnonpol: 8.60394
11719REMARK deltaGvdw: -37.1158
11720REMARK deltaGelec: 0.0
11721REMARK deltaG: -7.5216775
11722REMARK Cluster: 23
11723REMARK ClusterRank: 5
11724ATOM 6921 O LIG 1 0.043 -18.184 -6.100 1.00 0.00 LIG
11725ATOM 6922 O1 LIG 1 1.817 -19.221 -7.048 1.00 0.00 LIG
11726ATOM 6923 C LIG 1 1.903 -11.913 -1.207 1.00 0.00 LIG
11727ATOM 6924 C1 LIG 1 2.469 -13.165 -1.845 1.00 0.00 LIG
11728ATOM 6925 C2 LIG 1 1.599 -10.806 -2.201 1.00 0.00 LIG
11729ATOM 6926 C3 LIG 1 1.435 -14.084 -2.481 1.00 0.00 LIG
11730ATOM 6927 C4 LIG 1 0.104 -10.671 -2.405 1.00 0.00 LIG
11731ATOM 6928 C5 LIG 1 1.012 -13.768 -3.911 1.00 0.00 LIG
11732ATOM 6929 C6 LIG 1 -0.438 -9.453 -1.687 1.00 0.00 LIG
11733ATOM 6930 C7 LIG 1 2.136 -13.409 -4.871 1.00 0.00 LIG
11734ATOM 6931 C8 LIG 1 -0.357 -8.175 -2.482 1.00 0.00 LIG
11735ATOM 6932 C9 LIG 1 3.225 -14.463 -4.966 1.00 0.00 LIG
11736ATOM 6933 C10 LIG 1 -1.405 -8.062 -3.578 1.00 0.00 LIG
11737ATOM 6934 C11 LIG 1 3.243 -15.090 -6.341 1.00 0.00 LIG
11738ATOM 6935 C12 LIG 1 -2.845 -8.082 -3.100 1.00 0.00 LIG
11739ATOM 6936 C13 LIG 1 2.090 -16.041 -6.593 1.00 0.00 LIG
11740ATOM 6937 C14 LIG 1 -3.212 -7.105 -2.008 1.00 0.00 LIG
11741ATOM 6938 C15 LIG 1 2.172 -17.262 -5.694 1.00 0.00 LIG
11742ATOM 6939 C16 LIG 1 -3.045 -5.667 -2.439 1.00 0.00 LIG
11743ATOM 6940 C17 LIG 1 1.368 -18.383 -6.283 1.00 0.00 LIG
11744ATOM 6941 H LIG 1 2.682 -11.548 -0.539 1.00 0.00 LIG
11745ATOM 6942 H1 LIG 1 1.034 -12.150 -0.589 1.00 0.00 LIG
11746ATOM 6943 H2 LIG 1 2.940 -13.736 -1.040 1.00 0.00 LIG
11747ATOM 6944 H3 LIG 1 3.271 -12.902 -2.536 1.00 0.00 LIG
11748ATOM 6945 H4 LIG 1 2.093 -11.020 -3.147 1.00 0.00 LIG
11749ATOM 6946 H5 LIG 1 2.006 -9.860 -1.836 1.00 0.00 LIG
11750ATOM 6947 H6 LIG 1 0.546 -14.116 -1.847 1.00 0.00 LIG
11751ATOM 6948 H7 LIG 1 1.849 -15.096 -2.474 1.00 0.00 LIG
11752ATOM 6949 H8 LIG 1 -0.379 -11.564 -2.006 1.00 0.00 LIG
11753ATOM 6950 H9 LIG 1 -0.145 -10.632 -3.466 1.00 0.00 LIG
11754ATOM 6951 H10 LIG 1 0.295 -12.946 -3.903 1.00 0.00 LIG
11755ATOM 6952 H11 LIG 1 0.471 -14.632 -4.305 1.00 0.00 LIG
11756ATOM 6953 H12 LIG 1 0.124 -9.317 -0.760 1.00 0.00 LIG
11757ATOM 6954 H13 LIG 1 -1.475 -9.640 -1.408 1.00 0.00 LIG
11758ATOM 6955 H14 LIG 1 2.593 -12.468 -4.561 1.00 0.00 LIG
11759ATOM 6956 H15 LIG 1 1.710 -13.222 -5.858 1.00 0.00 LIG
11760ATOM 6957 H16 LIG 1 0.638 -8.076 -2.920 1.00 0.00 LIG
11761ATOM 6958 H17 LIG 1 -0.483 -7.347 -1.783 1.00 0.00 LIG
11762ATOM 6959 H18 LIG 1 3.140 -15.225 -4.191 1.00 0.00 LIG
11763ATOM 6960 H19 LIG 1 4.188 -13.968 -4.815 1.00 0.00 LIG
11764ATOM 6961 H20 LIG 1 -1.281 -8.877 -4.293 1.00 0.00 LIG
11765ATOM 6962 H21 LIG 1 -1.230 -7.143 -4.136 1.00 0.00 LIG
11766ATOM 6963 H22 LIG 1 4.179 -15.638 -6.449 1.00 0.00 LIG
11767ATOM 6964 H23 LIG 1 3.239 -14.304 -7.100 1.00 0.00 LIG
11768ATOM 6965 H24 LIG 1 -3.102 -9.089 -2.769 1.00 0.00 LIG
11769ATOM 6966 H25 LIG 1 -3.467 -7.850 -3.956 1.00 0.00 LIG
11770ATOM 6967 H26 LIG 1 2.127 -16.346 -7.643 1.00 0.00 LIG
11771ATOM 6968 H27 LIG 1 1.130 -15.536 -6.452 1.00 0.00 LIG
11772ATOM 6969 H28 LIG 1 -2.620 -7.307 -1.119 1.00 0.00 LIG
11773ATOM 6970 H29 LIG 1 -4.257 -7.270 -1.741 1.00 0.00 LIG
11774ATOM 6971 H30 LIG 1 1.815 -17.047 -4.682 1.00 0.00 LIG
11775ATOM 6972 H31 LIG 1 3.204 -17.613 -5.606 1.00 0.00 LIG
11776ATOM 6973 H32 LIG 1 -3.550 -5.488 -3.393 1.00 0.00 LIG
11777ATOM 6974 H33 LIG 1 -1.989 -5.418 -2.551 1.00 0.00 LIG
11778ATOM 6975 H34 LIG 1 -3.470 -4.997 -1.687 1.00 0.00 LIG
11779ATOM 6976 H35 LIG 1 -0.456 -18.818 -6.658 1.00 0.00 LIG
11780TER
11781REMARK Energy: -42.5846
11782REMARK SimpleFitness: -42.5846
11783REMARK FullFitness: -1942.6666
11784REMARK InterFull: -28.3707
11785REMARK IntraFull: -27.917
11786REMARK solvFull: -2226.76
11787REMARK surfFull: 340.381
11788REMARK extraFull: 0.0
11789REMARK deltaGcompsolvpol: -2226.76
11790REMARK deltaGcompsolvnonpol: 340.381
11791REMARK deltaGprotsolvpol: -2238.93
11792REMARK deltaGprotsolvnonpol: 342.183
11793REMARK deltaGligsolvpol: -5.28727
11794REMARK deltaGligsolvnonpol: 8.23335
11795REMARK deltaGvdw: -28.3707
11796REMARK deltaGelec: 0.0
11797REMARK deltaG: -6.5548325
11798REMARK Cluster: 23
11799REMARK ClusterRank: 6
11800ATOM 6921 O LIG 1 -0.776 -17.459 -7.030 1.00 0.00 LIG
11801ATOM 6922 O1 LIG 1 0.113 -19.190 -5.877 1.00 0.00 LIG
11802ATOM 6923 C LIG 1 0.096 -12.224 -2.129 1.00 0.00 LIG
11803ATOM 6924 C1 LIG 1 1.553 -12.210 -1.703 1.00 0.00 LIG
11804ATOM 6925 C2 LIG 1 -0.155 -11.581 -3.485 1.00 0.00 LIG
11805ATOM 6926 C3 LIG 1 2.184 -13.572 -1.906 1.00 0.00 LIG
11806ATOM 6927 C4 LIG 1 -1.035 -10.315 -3.494 1.00 0.00 LIG
11807ATOM 6928 C5 LIG 1 2.557 -13.798 -3.353 1.00 0.00 LIG
11808ATOM 6929 C6 LIG 1 -0.626 -9.254 -2.479 1.00 0.00 LIG
11809ATOM 6930 C7 LIG 1 2.934 -15.248 -3.561 1.00 0.00 LIG
11810ATOM 6931 C8 LIG 1 -1.415 -7.968 -2.650 1.00 0.00 LIG
11811ATOM 6932 C9 LIG 1 3.548 -15.472 -4.932 1.00 0.00 LIG
11812ATOM 6933 C10 LIG 1 -2.908 -8.213 -2.528 1.00 0.00 LIG
11813ATOM 6934 C11 LIG 1 2.635 -15.093 -6.089 1.00 0.00 LIG
11814ATOM 6935 C12 LIG 1 -3.707 -6.942 -2.329 1.00 0.00 LIG
11815ATOM 6936 C13 LIG 1 1.313 -15.840 -6.090 1.00 0.00 LIG
11816ATOM 6937 C14 LIG 1 -3.536 -5.963 -3.468 1.00 0.00 LIG
11817ATOM 6938 C15 LIG 1 1.509 -17.307 -6.434 1.00 0.00 LIG
11818ATOM 6939 C16 LIG 1 -4.536 -4.840 -3.325 1.00 0.00 LIG
11819ATOM 6940 C17 LIG 1 0.217 -18.066 -6.342 1.00 0.00 LIG
11820ATOM 6941 H LIG 1 -0.484 -11.708 -1.375 1.00 0.00 LIG
11821ATOM 6942 H1 LIG 1 -0.272 -13.253 -2.146 1.00 0.00 LIG
11822ATOM 6943 H2 LIG 1 1.588 -11.985 -0.633 1.00 0.00 LIG
11823ATOM 6944 H3 LIG 1 2.117 -11.430 -2.221 1.00 0.00 LIG
11824ATOM 6945 H4 LIG 1 -0.629 -12.319 -4.138 1.00 0.00 LIG
11825ATOM 6946 H5 LIG 1 0.815 -11.374 -3.925 1.00 0.00 LIG
11826ATOM 6947 H6 LIG 1 1.497 -14.354 -1.570 1.00 0.00 LIG
11827ATOM 6948 H7 LIG 1 3.085 -13.651 -1.291 1.00 0.00 LIG
11828ATOM 6949 H8 LIG 1 -2.076 -10.554 -3.389 1.00 0.00 LIG
11829ATOM 6950 H9 LIG 1 -1.067 -9.890 -4.496 1.00 0.00 LIG
11830ATOM 6951 H10 LIG 1 3.392 -13.146 -3.624 1.00 0.00 LIG
11831ATOM 6952 H11 LIG 1 1.718 -13.546 -4.003 1.00 0.00 LIG
11832ATOM 6953 H12 LIG 1 0.441 -9.038 -2.582 1.00 0.00 LIG
11833ATOM 6954 H13 LIG 1 -0.787 -9.624 -1.465 1.00 0.00 LIG
11834ATOM 6955 H14 LIG 1 2.058 -15.883 -3.416 1.00 0.00 LIG
11835ATOM 6956 H15 LIG 1 3.654 -15.547 -2.799 1.00 0.00 LIG
11836ATOM 6957 H16 LIG 1 -1.186 -7.527 -3.624 1.00 0.00 LIG
11837ATOM 6958 H17 LIG 1 -1.100 -7.256 -1.883 1.00 0.00 LIG
11838ATOM 6959 H18 LIG 1 3.850 -16.518 -5.021 1.00 0.00 LIG
11839ATOM 6960 H19 LIG 1 4.461 -14.876 -5.003 1.00 0.00 LIG
11840ATOM 6961 H20 LIG 1 -3.097 -8.882 -1.684 1.00 0.00 LIG
11841ATOM 6962 H21 LIG 1 -3.271 -8.713 -3.428 1.00 0.00 LIG
11842ATOM 6963 H22 LIG 1 3.156 -15.292 -7.029 1.00 0.00 LIG
11843ATOM 6964 H23 LIG 1 2.436 -14.019 -6.069 1.00 0.00 LIG
11844ATOM 6965 H24 LIG 1 -3.422 -6.464 -1.388 1.00 0.00 LIG
11845ATOM 6966 H25 LIG 1 -4.762 -7.213 -2.252 1.00 0.00 LIG
11846ATOM 6967 H26 LIG 1 0.660 -15.376 -6.830 1.00 0.00 LIG
11847ATOM 6968 H27 LIG 1 0.794 -15.734 -5.134 1.00 0.00 LIG
11848ATOM 6969 H28 LIG 1 -3.677 -6.466 -4.428 1.00 0.00 LIG
11849ATOM 6970 H29 LIG 1 -2.531 -5.545 -3.450 1.00 0.00 LIG
11850ATOM 6971 H30 LIG 1 2.200 -17.772 -5.726 1.00 0.00 LIG
11851ATOM 6972 H31 LIG 1 1.919 -17.423 -7.441 1.00 0.00 LIG
11852ATOM 6973 H32 LIG 1 -4.399 -4.327 -2.369 1.00 0.00 LIG
11853ATOM 6974 H33 LIG 1 -5.556 -5.231 -3.362 1.00 0.00 LIG
11854ATOM 6975 H34 LIG 1 -4.410 -4.114 -4.132 1.00 0.00 LIG
11855ATOM 6976 H35 LIG 1 -1.569 -18.033 -7.064 1.00 0.00 LIG
11856TER
11857REMARK Energy: -42.5388
11858REMARK SimpleFitness: -42.5388
11859REMARK FullFitness: -1942.5825
11860REMARK InterFull: -28.3142
11861REMARK IntraFull: -27.9044
11862REMARK solvFull: -2226.76
11863REMARK surfFull: 340.396
11864REMARK extraFull: 0.0
11865REMARK deltaGcompsolvpol: -2226.76
11866REMARK deltaGcompsolvnonpol: 340.396
11867REMARK deltaGprotsolvpol: -2238.93
11868REMARK deltaGprotsolvnonpol: 342.183
11869REMARK deltaGligsolvpol: -5.28145
11870REMARK deltaGligsolvnonpol: 8.23202
11871REMARK deltaGvdw: -28.3142
11872REMARK deltaGelec: 0.0
11873REMARK deltaG: -6.5483003
11874REMARK Cluster: 23
11875REMARK ClusterRank: 7
11876ATOM 6921 O LIG 1 -0.840 -17.415 -7.020 1.00 0.00 LIG
11877ATOM 6922 O1 LIG 1 0.078 -19.204 -5.984 1.00 0.00 LIG
11878ATOM 6923 C LIG 1 0.099 -12.241 -2.132 1.00 0.00 LIG
11879ATOM 6924 C1 LIG 1 1.558 -12.241 -1.709 1.00 0.00 LIG
11880ATOM 6925 C2 LIG 1 -0.144 -11.603 -3.493 1.00 0.00 LIG
11881ATOM 6926 C3 LIG 1 2.178 -13.608 -1.913 1.00 0.00 LIG
11882ATOM 6927 C4 LIG 1 -1.034 -10.344 -3.512 1.00 0.00 LIG
11883ATOM 6928 C5 LIG 1 2.558 -13.829 -3.359 1.00 0.00 LIG
11884ATOM 6929 C6 LIG 1 -0.640 -9.281 -2.492 1.00 0.00 LIG
11885ATOM 6930 C7 LIG 1 2.930 -15.279 -3.573 1.00 0.00 LIG
11886ATOM 6931 C8 LIG 1 -1.428 -7.995 -2.673 1.00 0.00 LIG
11887ATOM 6932 C9 LIG 1 3.527 -15.503 -4.951 1.00 0.00 LIG
11888ATOM 6933 C10 LIG 1 -2.920 -8.238 -2.540 1.00 0.00 LIG
11889ATOM 6934 C11 LIG 1 2.607 -15.105 -6.097 1.00 0.00 LIG
11890ATOM 6935 C12 LIG 1 -3.716 -6.963 -2.356 1.00 0.00 LIG
11891ATOM 6936 C13 LIG 1 1.280 -15.841 -6.093 1.00 0.00 LIG
11892ATOM 6937 C14 LIG 1 -3.533 -5.997 -3.505 1.00 0.00 LIG
11893ATOM 6938 C15 LIG 1 1.463 -17.298 -6.487 1.00 0.00 LIG
11894ATOM 6939 C16 LIG 1 -4.555 -4.890 -3.404 1.00 0.00 LIG
11895ATOM 6940 C17 LIG 1 0.171 -18.057 -6.391 1.00 0.00 LIG
11896ATOM 6941 H LIG 1 -0.473 -11.715 -1.378 1.00 0.00 LIG
11897ATOM 6942 H1 LIG 1 -0.280 -13.266 -2.142 1.00 0.00 LIG
11898ATOM 6943 H2 LIG 1 1.597 -12.016 -0.639 1.00 0.00 LIG
11899ATOM 6944 H3 LIG 1 2.128 -11.466 -2.229 1.00 0.00 LIG
11900ATOM 6945 H4 LIG 1 -0.603 -12.346 -4.150 1.00 0.00 LIG
11901ATOM 6946 H5 LIG 1 0.828 -11.386 -3.923 1.00 0.00 LIG
11902ATOM 6947 H6 LIG 1 1.483 -14.385 -1.586 1.00 0.00 LIG
11903ATOM 6948 H7 LIG 1 3.074 -13.698 -1.294 1.00 0.00 LIG
11904ATOM 6949 H8 LIG 1 -2.074 -10.589 -3.419 1.00 0.00 LIG
11905ATOM 6950 H9 LIG 1 -1.059 -9.922 -4.515 1.00 0.00 LIG
11906ATOM 6951 H10 LIG 1 3.396 -13.179 -3.624 1.00 0.00 LIG
11907ATOM 6952 H11 LIG 1 1.722 -13.570 -4.010 1.00 0.00 LIG
11908ATOM 6953 H12 LIG 1 0.428 -9.062 -2.584 1.00 0.00 LIG
11909ATOM 6954 H13 LIG 1 -0.812 -9.649 -1.480 1.00 0.00 LIG
11910ATOM 6955 H14 LIG 1 2.053 -15.912 -3.420 1.00 0.00 LIG
11911ATOM 6956 H15 LIG 1 3.657 -15.581 -2.819 1.00 0.00 LIG
11912ATOM 6957 H16 LIG 1 -1.204 -7.565 -3.653 1.00 0.00 LIG
11913ATOM 6958 H17 LIG 1 -1.109 -7.275 -1.915 1.00 0.00 LIG
11914ATOM 6959 H18 LIG 1 3.814 -16.552 -5.050 1.00 0.00 LIG
11915ATOM 6960 H19 LIG 1 4.447 -14.918 -5.028 1.00 0.00 LIG
11916ATOM 6961 H20 LIG 1 -3.108 -8.895 -1.687 1.00 0.00 LIG
11917ATOM 6962 H21 LIG 1 -3.286 -8.750 -3.431 1.00 0.00 LIG
11918ATOM 6963 H22 LIG 1 3.118 -15.297 -7.044 1.00 0.00 LIG
11919ATOM 6964 H23 LIG 1 2.417 -14.029 -6.065 1.00 0.00 LIG
11920ATOM 6965 H24 LIG 1 -3.433 -6.476 -1.420 1.00 0.00 LIG
11921ATOM 6966 H25 LIG 1 -4.773 -7.228 -2.281 1.00 0.00 LIG
11922ATOM 6967 H26 LIG 1 0.615 -15.351 -6.806 1.00 0.00 LIG
11923ATOM 6968 H27 LIG 1 0.781 -15.763 -5.124 1.00 0.00 LIG
11924ATOM 6969 H28 LIG 1 -3.637 -6.515 -4.461 1.00 0.00 LIG
11925ATOM 6970 H29 LIG 1 -2.536 -5.561 -3.464 1.00 0.00 LIG
11926ATOM 6971 H30 LIG 1 2.168 -17.785 -5.809 1.00 0.00 LIG
11927ATOM 6972 H31 LIG 1 1.850 -17.381 -7.506 1.00 0.00 LIG
11928ATOM 6973 H32 LIG 1 -4.451 -4.360 -2.454 1.00 0.00 LIG
11929ATOM 6974 H33 LIG 1 -5.567 -5.298 -3.461 1.00 0.00 LIG
11930ATOM 6975 H34 LIG 1 -4.421 -4.174 -4.220 1.00 0.00 LIG
11931ATOM 6976 H35 LIG 1 -1.632 -17.991 -7.063 1.00 0.00 LIG
11932TER
11933REMARK Energy: -59.3572
11934REMARK SimpleFitness: -59.3572
11935REMARK FullFitness: -1962.6118
11936REMARK InterFull: -40.117
11937REMARK IntraFull: -33.2587
11938REMARK solvFull: -2230.32
11939REMARK surfFull: 341.084
11940REMARK extraFull: 0.0
11941REMARK deltaGcompsolvpol: -2230.32
11942REMARK deltaGcompsolvnonpol: 341.084
11943REMARK deltaGprotsolvpol: -2238.93
11944REMARK deltaGprotsolvnonpol: 342.183
11945REMARK deltaGligsolvpol: -5.26696
11946REMARK deltaGligsolvnonpol: 9.17375
11947REMARK deltaGvdw: -40.117
11948REMARK deltaGelec: 0.0
11949REMARK deltaG: -7.9076085
11950REMARK Cluster: 24
11951REMARK ClusterRank: 0
11952ATOM 6921 O LIG 1 0.899 19.959 3.528 1.00 0.00 LIG
11953ATOM 6922 O1 LIG 1 -0.227 18.000 3.389 1.00 0.00 LIG
11954ATOM 6923 C LIG 1 5.937 12.575 6.540 1.00 0.00 LIG
11955ATOM 6924 C1 LIG 1 6.484 13.859 7.133 1.00 0.00 LIG
11956ATOM 6925 C2 LIG 1 6.194 11.379 7.439 1.00 0.00 LIG
11957ATOM 6926 C3 LIG 1 6.296 15.046 6.198 1.00 0.00 LIG
11958ATOM 6927 C4 LIG 1 5.423 11.385 8.744 1.00 0.00 LIG
11959ATOM 6928 C5 LIG 1 4.854 15.335 5.796 1.00 0.00 LIG
11960ATOM 6929 C6 LIG 1 3.922 11.379 8.525 1.00 0.00 LIG
11961ATOM 6930 C7 LIG 1 3.942 15.524 6.992 1.00 0.00 LIG
11962ATOM 6931 C8 LIG 1 3.187 11.014 9.801 1.00 0.00 LIG
11963ATOM 6932 C9 LIG 1 2.502 15.765 6.594 1.00 0.00 LIG
11964ATOM 6933 C10 LIG 1 2.542 12.202 10.496 1.00 0.00 LIG
11965ATOM 6934 C11 LIG 1 2.254 17.179 6.119 1.00 0.00 LIG
11966ATOM 6935 C12 LIG 1 3.523 13.099 11.229 1.00 0.00 LIG
11967ATOM 6936 C13 LIG 1 0.759 17.425 6.074 1.00 0.00 LIG
11968ATOM 6937 C14 LIG 1 3.877 14.312 10.401 1.00 0.00 LIG
11969ATOM 6938 C15 LIG 1 0.474 18.821 5.553 1.00 0.00 LIG
11970ATOM 6939 C16 LIG 1 4.716 15.271 11.204 1.00 0.00 LIG
11971ATOM 6940 C17 LIG 1 0.384 18.823 4.052 1.00 0.00 LIG
11972ATOM 6941 H LIG 1 6.433 12.404 5.581 1.00 0.00 LIG
11973ATOM 6942 H1 LIG 1 4.869 12.664 6.332 1.00 0.00 LIG
11974ATOM 6943 H2 LIG 1 7.552 13.730 7.328 1.00 0.00 LIG
11975ATOM 6944 H3 LIG 1 6.017 14.065 8.097 1.00 0.00 LIG
11976ATOM 6945 H4 LIG 1 7.261 11.326 7.668 1.00 0.00 LIG
11977ATOM 6946 H5 LIG 1 5.937 10.469 6.889 1.00 0.00 LIG
11978ATOM 6947 H6 LIG 1 6.881 14.876 5.290 1.00 0.00 LIG
11979ATOM 6948 H7 LIG 1 6.711 15.934 6.682 1.00 0.00 LIG
11980ATOM 6949 H8 LIG 1 5.716 12.237 9.361 1.00 0.00 LIG
11981ATOM 6950 H9 LIG 1 5.697 10.485 9.298 1.00 0.00 LIG
11982ATOM 6951 H10 LIG 1 4.468 14.529 5.166 1.00 0.00 LIG
11983ATOM 6952 H11 LIG 1 4.845 16.243 5.188 1.00 0.00 LIG
11984ATOM 6953 H12 LIG 1 3.698 10.624 7.771 1.00 0.00 LIG
11985ATOM 6954 H13 LIG 1 3.571 12.338 8.136 1.00 0.00 LIG
11986ATOM 6955 H14 LIG 1 4.305 16.339 7.624 1.00 0.00 LIG
11987ATOM 6956 H15 LIG 1 3.952 14.612 7.586 1.00 0.00 LIG
11988ATOM 6957 H16 LIG 1 3.850 10.483 10.488 1.00 0.00 LIG
11989ATOM 6958 H17 LIG 1 2.385 10.321 9.535 1.00 0.00 LIG
11990ATOM 6959 H18 LIG 1 1.873 15.581 7.469 1.00 0.00 LIG
11991ATOM 6960 H19 LIG 1 2.199 15.053 5.822 1.00 0.00 LIG
11992ATOM 6961 H20 LIG 1 1.846 11.803 11.238 1.00 0.00 LIG
11993ATOM 6962 H21 LIG 1 1.953 12.781 9.780 1.00 0.00 LIG
11994ATOM 6963 H22 LIG 1 2.697 17.336 5.134 1.00 0.00 LIG
11995ATOM 6964 H23 LIG 1 2.719 17.891 6.806 1.00 0.00 LIG
11996ATOM 6965 H24 LIG 1 4.425 12.547 11.506 1.00 0.00 LIG
11997ATOM 6966 H25 LIG 1 3.055 13.447 12.154 1.00 0.00 LIG
11998ATOM 6967 H26 LIG 1 0.364 17.339 7.090 1.00 0.00 LIG
11999ATOM 6968 H27 LIG 1 0.273 16.651 5.471 1.00 0.00 LIG
12000ATOM 6969 H28 LIG 1 2.969 14.811 10.056 1.00 0.00 LIG
12001ATOM 6970 H29 LIG 1 4.434 14.006 9.519 1.00 0.00 LIG
12002ATOM 6971 H30 LIG 1 1.256 19.508 5.891 1.00 0.00 LIG
12003ATOM 6972 H31 LIG 1 -0.486 19.179 5.932 1.00 0.00 LIG
12004ATOM 6973 H32 LIG 1 5.657 14.797 11.488 1.00 0.00 LIG
12005ATOM 6974 H33 LIG 1 4.189 15.575 12.112 1.00 0.00 LIG
12006ATOM 6975 H34 LIG 1 4.941 16.164 10.615 1.00 0.00 LIG
12007ATOM 6976 H35 LIG 1 0.739 19.981 2.561 1.00 0.00 LIG
12008TER
12009REMARK Energy: -59.4145
12010REMARK SimpleFitness: -59.4145
12011REMARK FullFitness: -1962.6016
12012REMARK InterFull: -40.1273
12013REMARK IntraFull: -33.2772
12014REMARK solvFull: -2230.28
12015REMARK surfFull: 341.083
12016REMARK extraFull: 0.0
12017REMARK deltaGcompsolvpol: -2230.28
12018REMARK deltaGcompsolvnonpol: 341.083
12019REMARK deltaGprotsolvpol: -2238.93
12020REMARK deltaGprotsolvnonpol: 342.183
12021REMARK deltaGligsolvpol: -5.27164
12022REMARK deltaGligsolvnonpol: 9.16419
12023REMARK deltaGvdw: -40.1273
12024REMARK deltaGelec: 0.0
12025REMARK deltaG: -7.905037
12026REMARK Cluster: 24
12027REMARK ClusterRank: 1
12028ATOM 6921 O LIG 1 0.935 19.773 3.353 1.00 0.00 LIG
12029ATOM 6922 O1 LIG 1 -0.321 17.888 3.386 1.00 0.00 LIG
12030ATOM 6923 C LIG 1 5.926 12.632 6.528 1.00 0.00 LIG
12031ATOM 6924 C1 LIG 1 6.462 13.913 7.137 1.00 0.00 LIG
12032ATOM 6925 C2 LIG 1 6.199 11.424 7.406 1.00 0.00 LIG
12033ATOM 6926 C3 LIG 1 6.267 15.109 6.214 1.00 0.00 LIG
12034ATOM 6927 C4 LIG 1 5.439 11.402 8.718 1.00 0.00 LIG
12035ATOM 6928 C5 LIG 1 4.824 15.394 5.817 1.00 0.00 LIG
12036ATOM 6929 C6 LIG 1 3.938 11.384 8.510 1.00 0.00 LIG
12037ATOM 6930 C7 LIG 1 3.917 15.579 7.017 1.00 0.00 LIG
12038ATOM 6931 C8 LIG 1 3.218 10.998 9.788 1.00 0.00 LIG
12039ATOM 6932 C9 LIG 1 2.474 15.819 6.629 1.00 0.00 LIG
12040ATOM 6933 C10 LIG 1 2.553 12.170 10.491 1.00 0.00 LIG
12041ATOM 6934 C11 LIG 1 2.231 17.219 6.110 1.00 0.00 LIG
12042ATOM 6935 C12 LIG 1 3.520 13.078 11.229 1.00 0.00 LIG
12043ATOM 6936 C13 LIG 1 0.739 17.483 6.090 1.00 0.00 LIG
12044ATOM 6937 C14 LIG 1 3.865 14.298 10.407 1.00 0.00 LIG
12045ATOM 6938 C15 LIG 1 0.456 18.839 5.471 1.00 0.00 LIG
12046ATOM 6939 C16 LIG 1 4.696 15.261 11.213 1.00 0.00 LIG
12047ATOM 6940 C17 LIG 1 0.345 18.726 3.975 1.00 0.00 LIG
12048ATOM 6941 H LIG 1 6.418 12.479 5.564 1.00 0.00 LIG
12049ATOM 6942 H1 LIG 1 4.856 12.714 6.326 1.00 0.00 LIG
12050ATOM 6943 H2 LIG 1 7.531 13.791 7.332 1.00 0.00 LIG
12051ATOM 6944 H3 LIG 1 5.993 14.105 8.102 1.00 0.00 LIG
12052ATOM 6945 H4 LIG 1 7.267 11.375 7.626 1.00 0.00 LIG
12053ATOM 6946 H5 LIG 1 5.943 10.522 6.845 1.00 0.00 LIG
12054ATOM 6947 H6 LIG 1 6.853 14.952 5.304 1.00 0.00 LIG
12055ATOM 6948 H7 LIG 1 6.677 15.995 6.707 1.00 0.00 LIG
12056ATOM 6949 H8 LIG 1 5.730 12.247 9.346 1.00 0.00 LIG
12057ATOM 6950 H9 LIG 1 5.727 10.496 9.256 1.00 0.00 LIG
12058ATOM 6951 H10 LIG 1 4.437 14.589 5.187 1.00 0.00 LIG
12059ATOM 6952 H11 LIG 1 4.810 16.303 5.211 1.00 0.00 LIG
12060ATOM 6953 H12 LIG 1 3.715 10.637 7.749 1.00 0.00 LIG
12061ATOM 6954 H13 LIG 1 3.575 12.344 8.136 1.00 0.00 LIG
12062ATOM 6955 H14 LIG 1 4.282 16.394 7.648 1.00 0.00 LIG
12063ATOM 6956 H15 LIG 1 3.931 14.667 7.611 1.00 0.00 LIG
12064ATOM 6957 H16 LIG 1 3.895 10.477 10.468 1.00 0.00 LIG
12065ATOM 6958 H17 LIG 1 2.428 10.290 9.523 1.00 0.00 LIG
12066ATOM 6959 H18 LIG 1 1.854 15.665 7.515 1.00 0.00 LIG
12067ATOM 6960 H19 LIG 1 2.158 15.086 5.881 1.00 0.00 LIG
12068ATOM 6961 H20 LIG 1 1.866 11.753 11.232 1.00 0.00 LIG
12069ATOM 6962 H21 LIG 1 1.952 12.744 9.780 1.00 0.00 LIG
12070ATOM 6963 H22 LIG 1 2.651 17.333 5.109 1.00 0.00 LIG
12071ATOM 6964 H23 LIG 1 2.722 17.949 6.759 1.00 0.00 LIG
12072ATOM 6965 H24 LIG 1 4.428 12.535 11.508 1.00 0.00 LIG
12073ATOM 6966 H25 LIG 1 3.046 13.418 12.154 1.00 0.00 LIG
12074ATOM 6967 H26 LIG 1 0.373 17.479 7.120 1.00 0.00 LIG
12075ATOM 6968 H27 LIG 1 0.224 16.675 5.561 1.00 0.00 LIG
12076ATOM 6969 H28 LIG 1 2.953 14.791 10.063 1.00 0.00 LIG
12077ATOM 6970 H29 LIG 1 4.425 14.000 9.524 1.00 0.00 LIG
12078ATOM 6971 H30 LIG 1 1.246 19.545 5.746 1.00 0.00 LIG
12079ATOM 6972 H31 LIG 1 -0.496 19.233 5.833 1.00 0.00 LIG
12080ATOM 6973 H32 LIG 1 5.642 14.793 11.496 1.00 0.00 LIG
12081ATOM 6974 H33 LIG 1 4.168 15.559 12.122 1.00 0.00 LIG
12082ATOM 6975 H34 LIG 1 4.916 16.157 10.626 1.00 0.00 LIG
12083ATOM 6976 H35 LIG 1 0.764 19.726 2.389 1.00 0.00 LIG
12084TER
12085REMARK Energy: -59.4145
12086REMARK SimpleFitness: -59.4145
12087REMARK FullFitness: -1962.6016
12088REMARK InterFull: -40.1273
12089REMARK IntraFull: -33.2772
12090REMARK solvFull: -2230.28
12091REMARK surfFull: 341.083
12092REMARK extraFull: 0.0
12093REMARK deltaGcompsolvpol: -2230.28
12094REMARK deltaGcompsolvnonpol: 341.083
12095REMARK deltaGprotsolvpol: -2238.93
12096REMARK deltaGprotsolvnonpol: 342.183
12097REMARK deltaGligsolvpol: -5.27164
12098REMARK deltaGligsolvnonpol: 9.16419
12099REMARK deltaGvdw: -40.1273
12100REMARK deltaGelec: 0.0
12101REMARK deltaG: -7.905037
12102REMARK Cluster: 24
12103REMARK ClusterRank: 2
12104ATOM 6921 O LIG 1 0.935 19.773 3.353 1.00 0.00 LIG
12105ATOM 6922 O1 LIG 1 -0.321 17.888 3.386 1.00 0.00 LIG
12106ATOM 6923 C LIG 1 5.926 12.632 6.528 1.00 0.00 LIG
12107ATOM 6924 C1 LIG 1 6.462 13.913 7.137 1.00 0.00 LIG
12108ATOM 6925 C2 LIG 1 6.199 11.424 7.406 1.00 0.00 LIG
12109ATOM 6926 C3 LIG 1 6.267 15.109 6.214 1.00 0.00 LIG
12110ATOM 6927 C4 LIG 1 5.439 11.402 8.718 1.00 0.00 LIG
12111ATOM 6928 C5 LIG 1 4.824 15.394 5.817 1.00 0.00 LIG
12112ATOM 6929 C6 LIG 1 3.938 11.384 8.510 1.00 0.00 LIG
12113ATOM 6930 C7 LIG 1 3.917 15.579 7.017 1.00 0.00 LIG
12114ATOM 6931 C8 LIG 1 3.218 10.998 9.788 1.00 0.00 LIG
12115ATOM 6932 C9 LIG 1 2.474 15.819 6.629 1.00 0.00 LIG
12116ATOM 6933 C10 LIG 1 2.553 12.170 10.491 1.00 0.00 LIG
12117ATOM 6934 C11 LIG 1 2.231 17.219 6.110 1.00 0.00 LIG
12118ATOM 6935 C12 LIG 1 3.520 13.078 11.229 1.00 0.00 LIG
12119ATOM 6936 C13 LIG 1 0.739 17.483 6.090 1.00 0.00 LIG
12120ATOM 6937 C14 LIG 1 3.865 14.298 10.407 1.00 0.00 LIG
12121ATOM 6938 C15 LIG 1 0.456 18.839 5.471 1.00 0.00 LIG
12122ATOM 6939 C16 LIG 1 4.696 15.261 11.213 1.00 0.00 LIG
12123ATOM 6940 C17 LIG 1 0.345 18.726 3.975 1.00 0.00 LIG
12124ATOM 6941 H LIG 1 6.418 12.479 5.564 1.00 0.00 LIG
12125ATOM 6942 H1 LIG 1 4.856 12.714 6.326 1.00 0.00 LIG
12126ATOM 6943 H2 LIG 1 7.531 13.791 7.332 1.00 0.00 LIG
12127ATOM 6944 H3 LIG 1 5.993 14.105 8.102 1.00 0.00 LIG
12128ATOM 6945 H4 LIG 1 7.267 11.375 7.626 1.00 0.00 LIG
12129ATOM 6946 H5 LIG 1 5.943 10.522 6.845 1.00 0.00 LIG
12130ATOM 6947 H6 LIG 1 6.853 14.952 5.304 1.00 0.00 LIG
12131ATOM 6948 H7 LIG 1 6.677 15.995 6.707 1.00 0.00 LIG
12132ATOM 6949 H8 LIG 1 5.730 12.247 9.346 1.00 0.00 LIG
12133ATOM 6950 H9 LIG 1 5.727 10.496 9.256 1.00 0.00 LIG
12134ATOM 6951 H10 LIG 1 4.437 14.589 5.187 1.00 0.00 LIG
12135ATOM 6952 H11 LIG 1 4.810 16.303 5.211 1.00 0.00 LIG
12136ATOM 6953 H12 LIG 1 3.715 10.637 7.749 1.00 0.00 LIG
12137ATOM 6954 H13 LIG 1 3.575 12.344 8.136 1.00 0.00 LIG
12138ATOM 6955 H14 LIG 1 4.282 16.394 7.648 1.00 0.00 LIG
12139ATOM 6956 H15 LIG 1 3.931 14.667 7.611 1.00 0.00 LIG
12140ATOM 6957 H16 LIG 1 3.895 10.477 10.468 1.00 0.00 LIG
12141ATOM 6958 H17 LIG 1 2.428 10.290 9.523 1.00 0.00 LIG
12142ATOM 6959 H18 LIG 1 1.854 15.665 7.515 1.00 0.00 LIG
12143ATOM 6960 H19 LIG 1 2.158 15.086 5.881 1.00 0.00 LIG
12144ATOM 6961 H20 LIG 1 1.866 11.753 11.232 1.00 0.00 LIG
12145ATOM 6962 H21 LIG 1 1.952 12.744 9.780 1.00 0.00 LIG
12146ATOM 6963 H22 LIG 1 2.651 17.333 5.109 1.00 0.00 LIG
12147ATOM 6964 H23 LIG 1 2.722 17.949 6.759 1.00 0.00 LIG
12148ATOM 6965 H24 LIG 1 4.428 12.535 11.508 1.00 0.00 LIG
12149ATOM 6966 H25 LIG 1 3.046 13.418 12.154 1.00 0.00 LIG
12150ATOM 6967 H26 LIG 1 0.373 17.479 7.120 1.00 0.00 LIG
12151ATOM 6968 H27 LIG 1 0.224 16.675 5.561 1.00 0.00 LIG
12152ATOM 6969 H28 LIG 1 2.953 14.791 10.063 1.00 0.00 LIG
12153ATOM 6970 H29 LIG 1 4.425 14.000 9.524 1.00 0.00 LIG
12154ATOM 6971 H30 LIG 1 1.246 19.545 5.746 1.00 0.00 LIG
12155ATOM 6972 H31 LIG 1 -0.496 19.233 5.833 1.00 0.00 LIG
12156ATOM 6973 H32 LIG 1 5.642 14.793 11.496 1.00 0.00 LIG
12157ATOM 6974 H33 LIG 1 4.168 15.559 12.122 1.00 0.00 LIG
12158ATOM 6975 H34 LIG 1 4.916 16.157 10.626 1.00 0.00 LIG
12159ATOM 6976 H35 LIG 1 0.764 19.726 2.389 1.00 0.00 LIG
12160TER
12161REMARK Energy: -59.4145
12162REMARK SimpleFitness: -59.4145
12163REMARK FullFitness: -1962.6016
12164REMARK InterFull: -40.1273
12165REMARK IntraFull: -33.2772
12166REMARK solvFull: -2230.28
12167REMARK surfFull: 341.083
12168REMARK extraFull: 0.0
12169REMARK deltaGcompsolvpol: -2230.28
12170REMARK deltaGcompsolvnonpol: 341.083
12171REMARK deltaGprotsolvpol: -2238.93
12172REMARK deltaGprotsolvnonpol: 342.183
12173REMARK deltaGligsolvpol: -5.27164
12174REMARK deltaGligsolvnonpol: 9.16419
12175REMARK deltaGvdw: -40.1273
12176REMARK deltaGelec: 0.0
12177REMARK deltaG: -7.905037
12178REMARK Cluster: 24
12179REMARK ClusterRank: 3
12180ATOM 6921 O LIG 1 0.935 19.773 3.353 1.00 0.00 LIG
12181ATOM 6922 O1 LIG 1 -0.321 17.888 3.386 1.00 0.00 LIG
12182ATOM 6923 C LIG 1 5.926 12.632 6.528 1.00 0.00 LIG
12183ATOM 6924 C1 LIG 1 6.462 13.913 7.137 1.00 0.00 LIG
12184ATOM 6925 C2 LIG 1 6.199 11.424 7.406 1.00 0.00 LIG
12185ATOM 6926 C3 LIG 1 6.267 15.109 6.214 1.00 0.00 LIG
12186ATOM 6927 C4 LIG 1 5.439 11.402 8.718 1.00 0.00 LIG
12187ATOM 6928 C5 LIG 1 4.824 15.394 5.817 1.00 0.00 LIG
12188ATOM 6929 C6 LIG 1 3.938 11.384 8.510 1.00 0.00 LIG
12189ATOM 6930 C7 LIG 1 3.917 15.579 7.017 1.00 0.00 LIG
12190ATOM 6931 C8 LIG 1 3.218 10.998 9.788 1.00 0.00 LIG
12191ATOM 6932 C9 LIG 1 2.474 15.819 6.629 1.00 0.00 LIG
12192ATOM 6933 C10 LIG 1 2.553 12.170 10.491 1.00 0.00 LIG
12193ATOM 6934 C11 LIG 1 2.231 17.219 6.110 1.00 0.00 LIG
12194ATOM 6935 C12 LIG 1 3.520 13.078 11.229 1.00 0.00 LIG
12195ATOM 6936 C13 LIG 1 0.739 17.483 6.090 1.00 0.00 LIG
12196ATOM 6937 C14 LIG 1 3.865 14.298 10.407 1.00 0.00 LIG
12197ATOM 6938 C15 LIG 1 0.456 18.839 5.471 1.00 0.00 LIG
12198ATOM 6939 C16 LIG 1 4.696 15.261 11.213 1.00 0.00 LIG
12199ATOM 6940 C17 LIG 1 0.345 18.726 3.975 1.00 0.00 LIG
12200ATOM 6941 H LIG 1 6.418 12.479 5.564 1.00 0.00 LIG
12201ATOM 6942 H1 LIG 1 4.856 12.714 6.326 1.00 0.00 LIG
12202ATOM 6943 H2 LIG 1 7.531 13.791 7.332 1.00 0.00 LIG
12203ATOM 6944 H3 LIG 1 5.993 14.105 8.102 1.00 0.00 LIG
12204ATOM 6945 H4 LIG 1 7.267 11.375 7.626 1.00 0.00 LIG
12205ATOM 6946 H5 LIG 1 5.943 10.522 6.845 1.00 0.00 LIG
12206ATOM 6947 H6 LIG 1 6.853 14.952 5.304 1.00 0.00 LIG
12207ATOM 6948 H7 LIG 1 6.677 15.995 6.707 1.00 0.00 LIG
12208ATOM 6949 H8 LIG 1 5.730 12.247 9.346 1.00 0.00 LIG
12209ATOM 6950 H9 LIG 1 5.727 10.496 9.256 1.00 0.00 LIG
12210ATOM 6951 H10 LIG 1 4.437 14.589 5.187 1.00 0.00 LIG
12211ATOM 6952 H11 LIG 1 4.810 16.303 5.211 1.00 0.00 LIG
12212ATOM 6953 H12 LIG 1 3.715 10.637 7.749 1.00 0.00 LIG
12213ATOM 6954 H13 LIG 1 3.575 12.344 8.136 1.00 0.00 LIG
12214ATOM 6955 H14 LIG 1 4.282 16.394 7.648 1.00 0.00 LIG
12215ATOM 6956 H15 LIG 1 3.931 14.667 7.611 1.00 0.00 LIG
12216ATOM 6957 H16 LIG 1 3.895 10.477 10.468 1.00 0.00 LIG
12217ATOM 6958 H17 LIG 1 2.428 10.290 9.523 1.00 0.00 LIG
12218ATOM 6959 H18 LIG 1 1.854 15.665 7.515 1.00 0.00 LIG
12219ATOM 6960 H19 LIG 1 2.158 15.086 5.881 1.00 0.00 LIG
12220ATOM 6961 H20 LIG 1 1.866 11.753 11.232 1.00 0.00 LIG
12221ATOM 6962 H21 LIG 1 1.952 12.744 9.780 1.00 0.00 LIG
12222ATOM 6963 H22 LIG 1 2.651 17.333 5.109 1.00 0.00 LIG
12223ATOM 6964 H23 LIG 1 2.722 17.949 6.759 1.00 0.00 LIG
12224ATOM 6965 H24 LIG 1 4.428 12.535 11.508 1.00 0.00 LIG
12225ATOM 6966 H25 LIG 1 3.046 13.418 12.154 1.00 0.00 LIG
12226ATOM 6967 H26 LIG 1 0.373 17.479 7.120 1.00 0.00 LIG
12227ATOM 6968 H27 LIG 1 0.224 16.675 5.561 1.00 0.00 LIG
12228ATOM 6969 H28 LIG 1 2.953 14.791 10.063 1.00 0.00 LIG
12229ATOM 6970 H29 LIG 1 4.425 14.000 9.524 1.00 0.00 LIG
12230ATOM 6971 H30 LIG 1 1.246 19.545 5.746 1.00 0.00 LIG
12231ATOM 6972 H31 LIG 1 -0.496 19.233 5.833 1.00 0.00 LIG
12232ATOM 6973 H32 LIG 1 5.642 14.793 11.496 1.00 0.00 LIG
12233ATOM 6974 H33 LIG 1 4.168 15.559 12.122 1.00 0.00 LIG
12234ATOM 6975 H34 LIG 1 4.916 16.157 10.626 1.00 0.00 LIG
12235ATOM 6976 H35 LIG 1 0.764 19.726 2.389 1.00 0.00 LIG
12236TER
12237REMARK Energy: -54.7161
12238REMARK SimpleFitness: -54.7161
12239REMARK FullFitness: -1959.5586
12240REMARK InterFull: -33.9665
12241REMARK IntraFull: -33.4821
12242REMARK solvFull: -2233.35
12243REMARK surfFull: 341.24
12244REMARK extraFull: 0.0
12245REMARK deltaGcompsolvpol: -2233.35
12246REMARK deltaGcompsolvnonpol: 341.24
12247REMARK deltaGprotsolvpol: -2238.93
12248REMARK deltaGprotsolvnonpol: 342.183
12249REMARK deltaGligsolvpol: -5.33226
12250REMARK deltaGligsolvnonpol: 9.39801
12251REMARK deltaGvdw: -33.9665
12252REMARK deltaGelec: 0.0
12253REMARK deltaG: -7.5136724
12254REMARK Cluster: 24
12255REMARK ClusterRank: 4
12256ATOM 6921 O LIG 1 2.015 19.849 6.249 1.00 0.00 LIG
12257ATOM 6922 O1 LIG 1 0.000 19.210 5.440 1.00 0.00 LIG
12258ATOM 6923 C LIG 1 6.834 12.156 7.611 1.00 0.00 LIG
12259ATOM 6924 C1 LIG 1 6.563 13.599 7.232 1.00 0.00 LIG
12260ATOM 6925 C2 LIG 1 5.882 11.624 8.656 1.00 0.00 LIG
12261ATOM 6926 C3 LIG 1 5.911 13.670 5.867 1.00 0.00 LIG
12262ATOM 6927 C4 LIG 1 4.487 11.409 8.106 1.00 0.00 LIG
12263ATOM 6928 C5 LIG 1 5.727 15.103 5.405 1.00 0.00 LIG
12264ATOM 6929 C6 LIG 1 3.570 10.799 9.149 1.00 0.00 LIG
12265ATOM 6930 C7 LIG 1 4.689 15.893 6.189 1.00 0.00 LIG
12266ATOM 6931 C8 LIG 1 3.378 11.628 10.406 1.00 0.00 LIG
12267ATOM 6932 C9 LIG 1 3.318 15.242 6.133 1.00 0.00 LIG
12268ATOM 6933 C10 LIG 1 2.629 12.925 10.171 1.00 0.00 LIG
12269ATOM 6934 C11 LIG 1 2.204 16.272 6.108 1.00 0.00 LIG
12270ATOM 6935 C12 LIG 1 3.510 14.142 9.941 1.00 0.00 LIG
12271ATOM 6936 C13 LIG 1 2.196 17.170 7.329 1.00 0.00 LIG
12272ATOM 6937 C14 LIG 1 4.338 14.511 11.154 1.00 0.00 LIG
12273ATOM 6938 C15 LIG 1 0.945 18.036 7.323 1.00 0.00 LIG
12274ATOM 6939 C16 LIG 1 5.059 15.808 10.875 1.00 0.00 LIG
12275ATOM 6940 C17 LIG 1 0.943 19.027 6.194 1.00 0.00 LIG
12276ATOM 6941 H LIG 1 7.841 12.101 8.034 1.00 0.00 LIG
12277ATOM 6942 H1 LIG 1 6.810 11.515 6.726 1.00 0.00 LIG
12278ATOM 6943 H2 LIG 1 7.513 14.137 7.183 1.00 0.00 LIG
12279ATOM 6944 H3 LIG 1 5.952 14.090 7.991 1.00 0.00 LIG
12280ATOM 6945 H4 LIG 1 5.870 12.312 9.503 1.00 0.00 LIG
12281ATOM 6946 H5 LIG 1 6.259 10.665 9.020 1.00 0.00 LIG
12282ATOM 6947 H6 LIG 1 4.960 13.135 5.867 1.00 0.00 LIG
12283ATOM 6948 H7 LIG 1 6.556 13.157 5.148 1.00 0.00 LIG
12284ATOM 6949 H8 LIG 1 4.550 10.735 7.249 1.00 0.00 LIG
12285ATOM 6950 H9 LIG 1 4.062 12.344 7.736 1.00 0.00 LIG
12286ATOM 6951 H10 LIG 1 5.428 15.087 4.354 1.00 0.00 LIG
12287ATOM 6952 H11 LIG 1 6.687 15.624 5.456 1.00 0.00 LIG
12288ATOM 6953 H12 LIG 1 3.966 9.823 9.438 1.00 0.00 LIG
12289ATOM 6954 H13 LIG 1 2.592 10.625 8.701 1.00 0.00 LIG
12290ATOM 6955 H14 LIG 1 4.634 16.894 5.754 1.00 0.00 LIG
12291ATOM 6956 H15 LIG 1 4.999 16.012 7.230 1.00 0.00 LIG
12292ATOM 6957 H16 LIG 1 4.328 11.795 10.917 1.00 0.00 LIG
12293ATOM 6958 H17 LIG 1 2.765 11.023 11.080 1.00 0.00 LIG
12294ATOM 6959 H18 LIG 1 3.190 14.570 6.985 1.00 0.00 LIG
12295ATOM 6960 H19 LIG 1 3.238 14.633 5.229 1.00 0.00 LIG
12296ATOM 6961 H20 LIG 1 2.009 13.126 11.049 1.00 0.00 LIG
12297ATOM 6962 H21 LIG 1 1.952 12.799 9.321 1.00 0.00 LIG
12298ATOM 6963 H22 LIG 1 1.244 15.755 6.035 1.00 0.00 LIG
12299ATOM 6964 H23 LIG 1 2.302 16.883 5.208 1.00 0.00 LIG
12300ATOM 6965 H24 LIG 1 2.870 14.989 9.683 1.00 0.00 LIG
12301ATOM 6966 H25 LIG 1 4.166 13.986 9.088 1.00 0.00 LIG
12302ATOM 6967 H26 LIG 1 3.096 17.790 7.356 1.00 0.00 LIG
12303ATOM 6968 H27 LIG 1 2.199 16.552 8.230 1.00 0.00 LIG
12304ATOM 6969 H28 LIG 1 5.070 13.731 11.378 1.00 0.00 LIG
12305ATOM 6970 H29 LIG 1 3.695 14.627 12.030 1.00 0.00 LIG
12306ATOM 6971 H30 LIG 1 0.845 18.585 8.263 1.00 0.00 LIG
12307ATOM 6972 H31 LIG 1 0.060 17.404 7.206 1.00 0.00 LIG
12308ATOM 6973 H32 LIG 1 4.340 16.606 10.671 1.00 0.00 LIG
12309ATOM 6974 H33 LIG 1 5.709 15.705 10.003 1.00 0.00 LIG
12310ATOM 6975 H34 LIG 1 5.671 16.100 11.732 1.00 0.00 LIG
12311ATOM 6976 H35 LIG 1 1.934 20.543 5.561 1.00 0.00 LIG
12312TER
12313REMARK Energy: -54.3946
12314REMARK SimpleFitness: -54.3946
12315REMARK FullFitness: -1959.5322
12316REMARK InterFull: -33.4136
12317REMARK IntraFull: -33.6277
12318REMARK solvFull: -2233.74
12319REMARK surfFull: 341.249
12320REMARK extraFull: 0.0
12321REMARK deltaGcompsolvpol: -2233.74
12322REMARK deltaGcompsolvnonpol: 341.249
12323REMARK deltaGprotsolvpol: -2238.93
12324REMARK deltaGprotsolvnonpol: 342.183
12325REMARK deltaGligsolvpol: -5.32
12326REMARK deltaGligsolvnonpol: 9.4153
12327REMARK deltaGvdw: -33.4136
12328REMARK deltaGelec: 0.0
12329REMARK deltaG: -7.4867644
12330REMARK Cluster: 24
12331REMARK ClusterRank: 5
12332ATOM 6921 O LIG 1 2.195 20.057 6.676 1.00 0.00 LIG
12333ATOM 6922 O1 LIG 1 0.292 19.369 5.655 1.00 0.00 LIG
12334ATOM 6923 C LIG 1 6.846 12.148 7.614 1.00 0.00 LIG
12335ATOM 6924 C1 LIG 1 6.571 13.587 7.217 1.00 0.00 LIG
12336ATOM 6925 C2 LIG 1 5.890 11.623 8.661 1.00 0.00 LIG
12337ATOM 6926 C3 LIG 1 5.913 13.635 5.852 1.00 0.00 LIG
12338ATOM 6927 C4 LIG 1 4.495 11.413 8.107 1.00 0.00 LIG
12339ATOM 6928 C5 LIG 1 5.750 15.053 5.343 1.00 0.00 LIG
12340ATOM 6929 C6 LIG 1 3.572 10.795 9.140 1.00 0.00 LIG
12341ATOM 6930 C7 LIG 1 4.761 15.900 6.128 1.00 0.00 LIG
12342ATOM 6931 C8 LIG 1 3.381 11.619 10.401 1.00 0.00 LIG
12343ATOM 6932 C9 LIG 1 3.373 15.283 6.151 1.00 0.00 LIG
12344ATOM 6933 C10 LIG 1 2.623 12.914 10.182 1.00 0.00 LIG
12345ATOM 6934 C11 LIG 1 2.284 16.339 6.205 1.00 0.00 LIG
12346ATOM 6935 C12 LIG 1 3.499 14.132 9.935 1.00 0.00 LIG
12347ATOM 6936 C13 LIG 1 2.363 17.202 7.451 1.00 0.00 LIG
12348ATOM 6937 C14 LIG 1 4.350 14.512 11.129 1.00 0.00 LIG
12349ATOM 6938 C15 LIG 1 1.154 18.122 7.533 1.00 0.00 LIG
12350ATOM 6939 C16 LIG 1 5.082 15.796 10.812 1.00 0.00 LIG
12351ATOM 6940 C17 LIG 1 1.179 19.186 6.473 1.00 0.00 LIG
12352ATOM 6941 H LIG 1 7.852 12.100 8.039 1.00 0.00 LIG
12353ATOM 6942 H1 LIG 1 6.825 11.499 6.735 1.00 0.00 LIG
12354ATOM 6943 H2 LIG 1 7.520 14.125 7.157 1.00 0.00 LIG
12355ATOM 6944 H3 LIG 1 5.961 14.086 7.971 1.00 0.00 LIG
12356ATOM 6945 H4 LIG 1 5.877 12.318 9.503 1.00 0.00 LIG
12357ATOM 6946 H5 LIG 1 6.265 10.666 9.031 1.00 0.00 LIG
12358ATOM 6947 H6 LIG 1 4.952 13.118 5.873 1.00 0.00 LIG
12359ATOM 6948 H7 LIG 1 6.544 13.089 5.145 1.00 0.00 LIG
12360ATOM 6949 H8 LIG 1 4.555 10.754 7.237 1.00 0.00 LIG
12361ATOM 6950 H9 LIG 1 4.074 12.354 7.754 1.00 0.00 LIG
12362ATOM 6951 H10 LIG 1 5.412 15.003 4.305 1.00 0.00 LIG
12363ATOM 6952 H11 LIG 1 6.726 15.548 5.339 1.00 0.00 LIG
12364ATOM 6953 H12 LIG 1 3.965 9.817 9.425 1.00 0.00 LIG
12365ATOM 6954 H13 LIG 1 2.596 10.621 8.687 1.00 0.00 LIG
12366ATOM 6955 H14 LIG 1 4.712 16.883 5.651 1.00 0.00 LIG
12367ATOM 6956 H15 LIG 1 5.115 16.059 7.150 1.00 0.00 LIG
12368ATOM 6957 H16 LIG 1 4.334 11.792 10.901 1.00 0.00 LIG
12369ATOM 6958 H17 LIG 1 2.778 11.009 11.079 1.00 0.00 LIG
12370ATOM 6959 H18 LIG 1 3.280 14.603 7.002 1.00 0.00 LIG
12371ATOM 6960 H19 LIG 1 3.227 14.687 5.246 1.00 0.00 LIG
12372ATOM 6961 H20 LIG 1 2.018 13.111 11.072 1.00 0.00 LIG
12373ATOM 6962 H21 LIG 1 1.929 12.789 9.347 1.00 0.00 LIG
12374ATOM 6963 H22 LIG 1 1.309 15.847 6.168 1.00 0.00 LIG
12375ATOM 6964 H23 LIG 1 2.354 16.973 5.318 1.00 0.00 LIG
12376ATOM 6965 H24 LIG 1 2.855 14.976 9.685 1.00 0.00 LIG
12377ATOM 6966 H25 LIG 1 4.144 13.975 9.073 1.00 0.00 LIG
12378ATOM 6967 H26 LIG 1 3.290 17.782 7.458 1.00 0.00 LIG
12379ATOM 6968 H27 LIG 1 2.373 16.555 8.330 1.00 0.00 LIG
12380ATOM 6969 H28 LIG 1 5.077 13.727 11.352 1.00 0.00 LIG
12381ATOM 6970 H29 LIG 1 3.723 14.650 12.013 1.00 0.00 LIG
12382ATOM 6971 H30 LIG 1 1.099 18.609 8.511 1.00 0.00 LIG
12383ATOM 6972 H31 LIG 1 0.235 17.546 7.396 1.00 0.00 LIG
12384ATOM 6973 H32 LIG 1 4.372 16.602 10.610 1.00 0.00 LIG
12385ATOM 6974 H33 LIG 1 5.714 15.668 9.929 1.00 0.00 LIG
12386ATOM 6975 H34 LIG 1 5.716 16.094 11.651 1.00 0.00 LIG
12387ATOM 6976 H35 LIG 1 2.120 20.806 6.049 1.00 0.00 LIG
12388TER
12389REMARK Energy: -55.8298
12390REMARK SimpleFitness: -55.8298
12391REMARK FullFitness: -1959.2738
12392REMARK InterFull: -36.5312
12393REMARK IntraFull: -33.0486
12394REMARK solvFull: -2230.74
12395REMARK surfFull: 341.046
12396REMARK extraFull: 0.0
12397REMARK deltaGcompsolvpol: -2230.74
12398REMARK deltaGcompsolvnonpol: 341.046
12399REMARK deltaGprotsolvpol: -2238.93
12400REMARK deltaGprotsolvnonpol: 342.183
12401REMARK deltaGligsolvpol: -5.22719
12402REMARK deltaGligsolvnonpol: 9.16761
12403REMARK deltaGvdw: -36.5312
12404REMARK deltaGelec: 0.0
12405REMARK deltaG: -7.5995417
12406REMARK Cluster: 24
12407REMARK ClusterRank: 6
12408ATOM 6921 O LIG 1 0.403 20.613 5.018 1.00 0.00 LIG
12409ATOM 6922 O1 LIG 1 -0.308 18.563 5.661 1.00 0.00 LIG
12410ATOM 6923 C LIG 1 6.034 12.445 6.624 1.00 0.00 LIG
12411ATOM 6924 C1 LIG 1 6.597 13.718 7.226 1.00 0.00 LIG
12412ATOM 6925 C2 LIG 1 6.213 11.253 7.546 1.00 0.00 LIG
12413ATOM 6926 C3 LIG 1 6.493 14.897 6.270 1.00 0.00 LIG
12414ATOM 6927 C4 LIG 1 5.397 11.310 8.823 1.00 0.00 LIG
12415ATOM 6928 C5 LIG 1 5.085 15.201 5.776 1.00 0.00 LIG
12416ATOM 6929 C6 LIG 1 3.906 11.346 8.551 1.00 0.00 LIG
12417ATOM 6930 C7 LIG 1 4.104 15.437 6.912 1.00 0.00 LIG
12418ATOM 6931 C8 LIG 1 3.118 11.017 9.805 1.00 0.00 LIG
12419ATOM 6932 C9 LIG 1 2.701 15.656 6.390 1.00 0.00 LIG
12420ATOM 6933 C10 LIG 1 2.502 12.233 10.476 1.00 0.00 LIG
12421ATOM 6934 C11 LIG 1 2.489 17.060 5.867 1.00 0.00 LIG
12422ATOM 6935 C12 LIG 1 3.499 13.109 11.213 1.00 0.00 LIG
12423ATOM 6936 C13 LIG 1 2.096 18.001 6.988 1.00 0.00 LIG
12424ATOM 6937 C14 LIG 1 3.880 14.314 10.384 1.00 0.00 LIG
12425ATOM 6938 C15 LIG 1 1.832 19.393 6.441 1.00 0.00 LIG
12426ATOM 6939 C16 LIG 1 4.739 15.255 11.187 1.00 0.00 LIG
12427ATOM 6940 C17 LIG 1 0.556 19.425 5.644 1.00 0.00 LIG
12428ATOM 6941 H LIG 1 6.559 12.245 5.687 1.00 0.00 LIG
12429ATOM 6942 H1 LIG 1 4.978 12.563 6.374 1.00 0.00 LIG
12430ATOM 6943 H2 LIG 1 7.650 13.557 7.475 1.00 0.00 LIG
12431ATOM 6944 H3 LIG 1 6.092 13.954 8.163 1.00 0.00 LIG
12432ATOM 6945 H4 LIG 1 7.269 11.160 7.812 1.00 0.00 LIG
12433ATOM 6946 H5 LIG 1 5.938 10.347 7.000 1.00 0.00 LIG
12434ATOM 6947 H6 LIG 1 7.131 14.705 5.402 1.00 0.00 LIG
12435ATOM 6948 H7 LIG 1 6.893 15.784 6.768 1.00 0.00 LIG
12436ATOM 6949 H8 LIG 1 5.697 12.160 9.437 1.00 0.00 LIG
12437ATOM 6950 H9 LIG 1 5.617 10.410 9.399 1.00 0.00 LIG
12438ATOM 6951 H10 LIG 1 4.723 14.386 5.144 1.00 0.00 LIG
12439ATOM 6952 H11 LIG 1 5.128 16.089 5.140 1.00 0.00 LIG
12440ATOM 6953 H12 LIG 1 3.686 10.590 7.798 1.00 0.00 LIG
12441ATOM 6954 H13 LIG 1 3.598 12.311 8.141 1.00 0.00 LIG
12442ATOM 6955 H14 LIG 1 4.429 16.274 7.534 1.00 0.00 LIG
12443ATOM 6956 H15 LIG 1 4.069 14.547 7.539 1.00 0.00 LIG
12444ATOM 6957 H16 LIG 1 3.737 10.460 10.512 1.00 0.00 LIG
12445ATOM 6958 H17 LIG 1 2.295 10.357 9.516 1.00 0.00 LIG
12446ATOM 6959 H18 LIG 1 1.982 15.461 7.190 1.00 0.00 LIG
12447ATOM 6960 H19 LIG 1 2.508 14.935 5.591 1.00 0.00 LIG
12448ATOM 6961 H20 LIG 1 1.782 11.865 11.212 1.00 0.00 LIG
12449ATOM 6962 H21 LIG 1 1.944 12.820 9.743 1.00 0.00 LIG
12450ATOM 6963 H22 LIG 1 1.690 17.028 5.122 1.00 0.00 LIG
12451ATOM 6964 H23 LIG 1 3.384 17.434 5.366 1.00 0.00 LIG
12452ATOM 6965 H24 LIG 1 4.388 12.538 11.494 1.00 0.00 LIG
12453ATOM 6966 H25 LIG 1 3.036 13.467 12.137 1.00 0.00 LIG
12454ATOM 6967 H26 LIG 1 2.908 18.051 7.719 1.00 0.00 LIG
12455ATOM 6968 H27 LIG 1 1.215 17.612 7.508 1.00 0.00 LIG
12456ATOM 6969 H28 LIG 1 2.984 14.833 10.037 1.00 0.00 LIG
12457ATOM 6970 H29 LIG 1 4.433 13.993 9.503 1.00 0.00 LIG
12458ATOM 6971 H30 LIG 1 2.663 19.700 5.799 1.00 0.00 LIG
12459ATOM 6972 H31 LIG 1 1.731 20.101 7.269 1.00 0.00 LIG
12460ATOM 6973 H32 LIG 1 5.669 14.760 11.473 1.00 0.00 LIG
12461ATOM 6974 H33 LIG 1 4.218 15.571 12.095 1.00 0.00 LIG
12462ATOM 6975 H34 LIG 1 4.985 16.142 10.597 1.00 0.00 LIG
12463ATOM 6976 H35 LIG 1 -0.476 20.642 4.583 1.00 0.00 LIG
12464TER
12465REMARK Energy: -53.2208
12466REMARK SimpleFitness: -53.2208
12467REMARK FullFitness: -1958.2404
12468REMARK InterFull: -32.7003
12469REMARK IntraFull: -33.246
12470REMARK solvFull: -2233.59
12471REMARK surfFull: 341.296
12472REMARK extraFull: 0.0
12473REMARK deltaGcompsolvpol: -2233.59
12474REMARK deltaGcompsolvnonpol: 341.296
12475REMARK deltaGprotsolvpol: -2238.93
12476REMARK deltaGprotsolvnonpol: 342.183
12477REMARK deltaGligsolvpol: -5.32819
12478REMARK deltaGligsolvnonpol: 9.49211
12479REMARK deltaGvdw: -32.7003
12480REMARK deltaGelec: 0.0
12481REMARK deltaG: -7.412431
12482REMARK Cluster: 24
12483REMARK ClusterRank: 7
12484ATOM 6921 O LIG 1 2.234 19.891 6.516 1.00 0.00 LIG
12485ATOM 6922 O1 LIG 1 0.211 19.370 5.643 1.00 0.00 LIG
12486ATOM 6923 C LIG 1 6.697 11.976 7.516 1.00 0.00 LIG
12487ATOM 6924 C1 LIG 1 6.528 13.452 7.206 1.00 0.00 LIG
12488ATOM 6925 C2 LIG 1 5.742 11.479 8.575 1.00 0.00 LIG
12489ATOM 6926 C3 LIG 1 5.929 13.632 5.827 1.00 0.00 LIG
12490ATOM 6927 C4 LIG 1 4.307 11.473 8.089 1.00 0.00 LIG
12491ATOM 6928 C5 LIG 1 5.801 15.095 5.449 1.00 0.00 LIG
12492ATOM 6929 C6 LIG 1 3.366 10.924 9.144 1.00 0.00 LIG
12493ATOM 6930 C7 LIG 1 4.769 15.871 6.254 1.00 0.00 LIG
12494ATOM 6931 C8 LIG 1 3.366 11.670 10.467 1.00 0.00 LIG
12495ATOM 6932 C9 LIG 1 3.380 15.265 6.146 1.00 0.00 LIG
12496ATOM 6933 C10 LIG 1 2.731 13.046 10.399 1.00 0.00 LIG
12497ATOM 6934 C11 LIG 1 2.298 16.330 6.164 1.00 0.00 LIG
12498ATOM 6935 C12 LIG 1 3.667 14.194 10.054 1.00 0.00 LIG
12499ATOM 6936 C13 LIG 1 2.293 17.144 7.444 1.00 0.00 LIG
12500ATOM 6937 C14 LIG 1 4.736 14.423 11.100 1.00 0.00 LIG
12501ATOM 6938 C15 LIG 1 1.081 18.063 7.473 1.00 0.00 LIG
12502ATOM 6939 C16 LIG 1 5.591 15.591 10.669 1.00 0.00 LIG
12503ATOM 6940 C17 LIG 1 1.133 19.112 6.399 1.00 0.00 LIG
12504ATOM 6941 H LIG 1 7.706 11.824 7.905 1.00 0.00 LIG
12505ATOM 6942 H1 LIG 1 6.592 11.375 6.609 1.00 0.00 LIG
12506ATOM 6943 H2 LIG 1 7.509 13.935 7.218 1.00 0.00 LIG
12507ATOM 6944 H3 LIG 1 5.918 13.937 7.968 1.00 0.00 LIG
12508ATOM 6945 H4 LIG 1 5.855 12.103 9.463 1.00 0.00 LIG
12509ATOM 6946 H5 LIG 1 6.022 10.462 8.859 1.00 0.00 LIG
12510ATOM 6947 H6 LIG 1 4.963 13.126 5.767 1.00 0.00 LIG
12511ATOM 6948 H7 LIG 1 6.582 13.142 5.099 1.00 0.00 LIG
12512ATOM 6949 H8 LIG 1 4.244 10.855 7.192 1.00 0.00 LIG
12513ATOM 6950 H9 LIG 1 3.986 12.472 7.793 1.00 0.00 LIG
12514ATOM 6951 H10 LIG 1 5.529 15.153 4.392 1.00 0.00 LIG
12515ATOM 6952 H11 LIG 1 6.775 15.580 5.557 1.00 0.00 LIG
12516ATOM 6953 H12 LIG 1 3.631 9.880 9.334 1.00 0.00 LIG
12517ATOM 6954 H13 LIG 1 2.350 10.929 8.751 1.00 0.00 LIG
12518ATOM 6955 H14 LIG 1 4.749 16.896 5.873 1.00 0.00 LIG
12519ATOM 6956 H15 LIG 1 5.065 15.928 7.305 1.00 0.00 LIG
12520ATOM 6957 H16 LIG 1 4.362 11.706 10.907 1.00 0.00 LIG
12521ATOM 6958 H17 LIG 1 2.751 11.077 11.150 1.00 0.00 LIG
12522ATOM 6959 H18 LIG 1 3.219 14.557 6.962 1.00 0.00 LIG
12523ATOM 6960 H19 LIG 1 3.293 14.706 5.211 1.00 0.00 LIG
12524ATOM 6961 H20 LIG 1 2.284 13.261 11.374 1.00 0.00 LIG
12525ATOM 6962 H21 LIG 1 1.921 13.012 9.669 1.00 0.00 LIG
12526ATOM 6963 H22 LIG 1 1.323 15.850 6.038 1.00 0.00 LIG
12527ATOM 6964 H23 LIG 1 2.440 16.995 5.309 1.00 0.00 LIG
12528ATOM 6965 H24 LIG 1 3.079 15.110 9.956 1.00 0.00 LIG
12529ATOM 6966 H25 LIG 1 4.135 14.034 9.086 1.00 0.00 LIG
12530ATOM 6967 H26 LIG 1 3.217 17.722 7.537 1.00 0.00 LIG
12531ATOM 6968 H27 LIG 1 2.247 16.466 8.299 1.00 0.00 LIG
12532ATOM 6969 H28 LIG 1 5.368 13.540 11.213 1.00 0.00 LIG
12533ATOM 6970 H29 LIG 1 4.277 14.632 12.070 1.00 0.00 LIG
12534ATOM 6971 H30 LIG 1 0.995 18.566 8.439 1.00 0.00 LIG
12535ATOM 6972 H31 LIG 1 0.171 17.478 7.315 1.00 0.00 LIG
12536ATOM 6973 H32 LIG 1 4.987 16.497 10.588 1.00 0.00 LIG
12537ATOM 6974 H33 LIG 1 6.042 15.392 9.693 1.00 0.00 LIG
12538ATOM 6975 H34 LIG 1 6.394 15.768 11.389 1.00 0.00 LIG
12539ATOM 6976 H35 LIG 1 2.185 20.629 5.873 1.00 0.00 LIG
12540TER
12541REMARK Energy: -55.5143
12542REMARK SimpleFitness: -55.5143
12543REMARK FullFitness: -1962.2606
12544REMARK InterFull: -38.7521
12545REMARK IntraFull: -30.9215
12546REMARK solvFull: -2233.32
12547REMARK surfFull: 340.733
12548REMARK extraFull: 0.0
12549REMARK deltaGcompsolvpol: -2233.32
12550REMARK deltaGcompsolvnonpol: 340.733
12551REMARK deltaGprotsolvpol: -2238.93
12552REMARK deltaGprotsolvnonpol: 342.183
12553REMARK deltaGligsolvpol: -5.19798
12554REMARK deltaGligsolvnonpol: 8.70397
12555REMARK deltaGvdw: -38.7521
12556REMARK deltaGelec: 0.0
12557REMARK deltaG: -7.9550753
12558REMARK Cluster: 25
12559REMARK ClusterRank: 0
12560ATOM 6921 O LIG 1 1.721 12.645 11.541 1.00 0.00 LIG
12561ATOM 6922 O1 LIG 1 2.634 10.939 10.368 1.00 0.00 LIG
12562ATOM 6923 C LIG 1 3.724 14.926 6.182 1.00 0.00 LIG
12563ATOM 6924 C1 LIG 1 5.164 15.394 6.031 1.00 0.00 LIG
12564ATOM 6925 C2 LIG 1 2.944 15.741 7.192 1.00 0.00 LIG
12565ATOM 6926 C3 LIG 1 5.952 14.421 5.178 1.00 0.00 LIG
12566ATOM 6927 C4 LIG 1 3.080 17.229 6.945 1.00 0.00 LIG
12567ATOM 6928 C5 LIG 1 6.895 13.531 5.974 1.00 0.00 LIG
12568ATOM 6929 C6 LIG 1 1.951 17.998 7.607 1.00 0.00 LIG
12569ATOM 6930 C7 LIG 1 6.189 12.473 6.803 1.00 0.00 LIG
12570ATOM 6931 C8 LIG 1 0.632 17.924 6.845 1.00 0.00 LIG
12571ATOM 6932 C9 LIG 1 6.035 12.911 8.242 1.00 0.00 LIG
12572ATOM 6933 C10 LIG 1 0.692 18.444 5.418 1.00 0.00 LIG
12573ATOM 6934 C11 LIG 1 5.401 11.799 9.039 1.00 0.00 LIG
12574ATOM 6935 C12 LIG 1 1.263 19.849 5.349 1.00 0.00 LIG
12575ATOM 6936 C13 LIG 1 5.170 12.263 10.463 1.00 0.00 LIG
12576ATOM 6937 C14 LIG 1 1.114 20.428 3.962 1.00 0.00 LIG
12577ATOM 6938 C15 LIG 1 3.861 13.024 10.619 1.00 0.00 LIG
12578ATOM 6939 C16 LIG 1 2.015 19.738 2.964 1.00 0.00 LIG
12579ATOM 6940 C17 LIG 1 2.701 12.077 10.801 1.00 0.00 LIG
12580ATOM 6941 H LIG 1 3.695 13.876 6.482 1.00 0.00 LIG
12581ATOM 6942 H1 LIG 1 3.227 14.985 5.212 1.00 0.00 LIG
12582ATOM 6943 H2 LIG 1 5.639 15.531 7.005 1.00 0.00 LIG
12583ATOM 6944 H3 LIG 1 5.173 16.364 5.527 1.00 0.00 LIG
12584ATOM 6945 H4 LIG 1 3.293 15.514 8.203 1.00 0.00 LIG
12585ATOM 6946 H5 LIG 1 1.896 15.441 7.144 1.00 0.00 LIG
12586ATOM 6947 H6 LIG 1 6.564 15.000 4.480 1.00 0.00 LIG
12587ATOM 6948 H7 LIG 1 5.271 13.815 4.577 1.00 0.00 LIG
12588ATOM 6949 H8 LIG 1 3.123 17.435 5.873 1.00 0.00 LIG
12589ATOM 6950 H9 LIG 1 4.028 17.569 7.372 1.00 0.00 LIG
12590ATOM 6951 H10 LIG 1 7.545 14.141 6.608 1.00 0.00 LIG
12591ATOM 6952 H11 LIG 1 7.537 13.014 5.256 1.00 0.00 LIG
12592ATOM 6953 H12 LIG 1 2.252 19.043 7.721 1.00 0.00 LIG
12593ATOM 6954 H13 LIG 1 1.800 17.610 8.617 1.00 0.00 LIG
12594ATOM 6955 H14 LIG 1 6.786 11.557 6.794 1.00 0.00 LIG
12595ATOM 6956 H15 LIG 1 5.217 12.225 6.371 1.00 0.00 LIG
12596ATOM 6957 H16 LIG 1 -0.111 18.504 7.395 1.00 0.00 LIG
12597ATOM 6958 H17 LIG 1 0.269 16.893 6.826 1.00 0.00 LIG
12598ATOM 6959 H18 LIG 1 5.421 13.811 8.309 1.00 0.00 LIG
12599ATOM 6960 H19 LIG 1 7.013 13.155 8.663 1.00 0.00 LIG
12600ATOM 6961 H20 LIG 1 -0.320 18.448 5.005 1.00 0.00 LIG
12601ATOM 6962 H21 LIG 1 1.279 17.763 4.797 1.00 0.00 LIG
12602ATOM 6963 H22 LIG 1 6.077 10.940 9.038 1.00 0.00 LIG
12603ATOM 6964 H23 LIG 1 4.464 11.481 8.574 1.00 0.00 LIG
12604ATOM 6965 H24 LIG 1 2.320 19.855 5.628 1.00 0.00 LIG
12605ATOM 6966 H25 LIG 1 0.732 20.485 6.060 1.00 0.00 LIG
12606ATOM 6967 H26 LIG 1 5.999 12.911 10.761 1.00 0.00 LIG
12607ATOM 6968 H27 LIG 1 5.189 11.395 11.123 1.00 0.00 LIG
12608ATOM 6969 H28 LIG 1 1.358 21.493 3.988 1.00 0.00 LIG
12609ATOM 6970 H29 LIG 1 0.076 20.329 3.644 1.00 0.00 LIG
12610ATOM 6971 H30 LIG 1 3.661 13.671 9.761 1.00 0.00 LIG
12611ATOM 6972 H31 LIG 1 3.940 13.645 11.517 1.00 0.00 LIG
12612ATOM 6973 H32 LIG 1 1.714 18.699 2.816 1.00 0.00 LIG
12613ATOM 6974 H33 LIG 1 3.053 19.752 3.305 1.00 0.00 LIG
12614ATOM 6975 H34 LIG 1 1.959 20.244 1.996 1.00 0.00 LIG
12615ATOM 6976 H35 LIG 1 0.991 12.004 11.674 1.00 0.00 LIG
12616TER
12617REMARK Energy: -55.1434
12618REMARK SimpleFitness: -55.1434
12619REMARK FullFitness: -1961.9127
12620REMARK InterFull: -38.8115
12621REMARK IntraFull: -30.6053
12622REMARK solvFull: -2233.23
12623REMARK surfFull: 340.734
12624REMARK extraFull: 0.0
12625REMARK deltaGcompsolvpol: -2233.23
12626REMARK deltaGcompsolvnonpol: 340.734
12627REMARK deltaGprotsolvpol: -2238.93
12628REMARK deltaGprotsolvnonpol: 342.183
12629REMARK deltaGligsolvpol: -5.19674
12630REMARK deltaGligsolvnonpol: 8.70834
12631REMARK deltaGvdw: -38.8115
12632REMARK deltaGelec: 0.0
12633REMARK deltaG: -7.9555755
12634REMARK Cluster: 25
12635REMARK ClusterRank: 1
12636ATOM 6921 O LIG 1 1.704 12.565 11.618 1.00 0.00 LIG
12637ATOM 6922 O1 LIG 1 2.635 10.913 10.380 1.00 0.00 LIG
12638ATOM 6923 C LIG 1 3.698 14.943 6.198 1.00 0.00 LIG
12639ATOM 6924 C1 LIG 1 5.121 15.435 5.994 1.00 0.00 LIG
12640ATOM 6925 C2 LIG 1 2.934 15.777 7.208 1.00 0.00 LIG
12641ATOM 6926 C3 LIG 1 5.921 14.431 5.189 1.00 0.00 LIG
12642ATOM 6927 C4 LIG 1 3.019 17.257 6.898 1.00 0.00 LIG
12643ATOM 6928 C5 LIG 1 6.921 13.649 6.027 1.00 0.00 LIG
12644ATOM 6929 C6 LIG 1 1.874 18.018 7.544 1.00 0.00 LIG
12645ATOM 6930 C7 LIG 1 6.282 12.557 6.865 1.00 0.00 LIG
12646ATOM 6931 C8 LIG 1 0.567 17.911 6.767 1.00 0.00 LIG
12647ATOM 6932 C9 LIG 1 6.008 13.021 8.277 1.00 0.00 LIG
12648ATOM 6933 C10 LIG 1 0.638 18.430 5.338 1.00 0.00 LIG
12649ATOM 6934 C11 LIG 1 5.423 11.882 9.075 1.00 0.00 LIG
12650ATOM 6935 C12 LIG 1 1.155 19.857 5.270 1.00 0.00 LIG
12651ATOM 6936 C13 LIG 1 5.127 12.348 10.486 1.00 0.00 LIG
12652ATOM 6937 C14 LIG 1 1.120 20.389 3.856 1.00 0.00 LIG
12653ATOM 6938 C15 LIG 1 3.778 13.047 10.589 1.00 0.00 LIG
12654ATOM 6939 C16 LIG 1 2.161 19.727 2.984 1.00 0.00 LIG
12655ATOM 6940 C17 LIG 1 2.673 12.050 10.825 1.00 0.00 LIG
12656ATOM 6941 H LIG 1 3.702 13.903 6.533 1.00 0.00 LIG
12657ATOM 6942 H1 LIG 1 3.172 14.961 5.242 1.00 0.00 LIG
12658ATOM 6943 H2 LIG 1 5.606 15.636 6.953 1.00 0.00 LIG
12659ATOM 6944 H3 LIG 1 5.098 16.375 5.436 1.00 0.00 LIG
12660ATOM 6945 H4 LIG 1 3.336 15.601 8.210 1.00 0.00 LIG
12661ATOM 6946 H5 LIG 1 1.893 15.448 7.218 1.00 0.00 LIG
12662ATOM 6947 H6 LIG 1 6.487 14.980 4.432 1.00 0.00 LIG
12663ATOM 6948 H7 LIG 1 5.250 13.752 4.660 1.00 0.00 LIG
12664ATOM 6949 H8 LIG 1 3.044 17.419 5.819 1.00 0.00 LIG
12665ATOM 6950 H9 LIG 1 3.962 17.644 7.294 1.00 0.00 LIG
12666ATOM 6951 H10 LIG 1 7.504 14.327 6.657 1.00 0.00 LIG
12667ATOM 6952 H11 LIG 1 7.616 13.168 5.334 1.00 0.00 LIG
12668ATOM 6953 H12 LIG 1 2.155 19.068 7.647 1.00 0.00 LIG
12669ATOM 6954 H13 LIG 1 1.719 17.640 8.557 1.00 0.00 LIG
12670ATOM 6955 H14 LIG 1 6.968 11.709 6.924 1.00 0.00 LIG
12671ATOM 6956 H15 LIG 1 5.365 12.194 6.394 1.00 0.00 LIG
12672ATOM 6957 H16 LIG 1 -0.201 18.472 7.305 1.00 0.00 LIG
12673ATOM 6958 H17 LIG 1 0.233 16.871 6.745 1.00 0.00 LIG
12674ATOM 6959 H18 LIG 1 5.320 13.867 8.280 1.00 0.00 LIG
12675ATOM 6960 H19 LIG 1 6.938 13.360 8.742 1.00 0.00 LIG
12676ATOM 6961 H20 LIG 1 -0.362 18.390 4.899 1.00 0.00 LIG
12677ATOM 6962 H21 LIG 1 1.265 17.767 4.738 1.00 0.00 LIG
12678ATOM 6963 H22 LIG 1 6.148 11.064 9.103 1.00 0.00 LIG
12679ATOM 6964 H23 LIG 1 4.517 11.503 8.593 1.00 0.00 LIG
12680ATOM 6965 H24 LIG 1 2.180 19.922 5.642 1.00 0.00 LIG
12681ATOM 6966 H25 LIG 1 0.532 20.491 5.903 1.00 0.00 LIG
12682ATOM 6967 H26 LIG 1 5.913 13.038 10.804 1.00 0.00 LIG
12683ATOM 6968 H27 LIG 1 5.168 11.488 11.156 1.00 0.00 LIG
12684ATOM 6969 H28 LIG 1 1.305 21.466 3.873 1.00 0.00 LIG
12685ATOM 6970 H29 LIG 1 0.131 20.221 3.431 1.00 0.00 LIG
12686ATOM 6971 H30 LIG 1 3.544 13.627 9.692 1.00 0.00 LIG
12687ATOM 6972 H31 LIG 1 3.820 13.730 11.444 1.00 0.00 LIG
12688ATOM 6973 H32 LIG 1 1.914 18.678 2.815 1.00 0.00 LIG
12689ATOM 6974 H33 LIG 1 3.148 19.780 3.450 1.00 0.00 LIG
12690ATOM 6975 H34 LIG 1 2.207 20.223 2.011 1.00 0.00 LIG
12691ATOM 6976 H35 LIG 1 1.014 11.889 11.783 1.00 0.00 LIG
12692TER
12693REMARK Energy: -56.0824
12694REMARK SimpleFitness: -56.0824
12695REMARK FullFitness: -1960.5487
12696REMARK InterFull: -39.3113
12697REMARK IntraFull: -31.1884
12698REMARK solvFull: -2231.44
12699REMARK surfFull: 341.391
12700REMARK extraFull: 0.0
12701REMARK deltaGcompsolvpol: -2231.44
12702REMARK deltaGcompsolvnonpol: 341.391
12703REMARK deltaGprotsolvpol: -2238.93
12704REMARK deltaGprotsolvnonpol: 342.183
12705REMARK deltaGligsolvpol: -4.13591
12706REMARK deltaGligsolvnonpol: 8.29753
12707REMARK deltaGvdw: -39.3113
12708REMARK deltaGelec: 0.0
12709REMARK deltaG: -7.8572154
12710REMARK Cluster: 25
12711REMARK ClusterRank: 2
12712ATOM 6921 O LIG 1 2.042 12.605 8.814 1.00 0.00 LIG
12713ATOM 6922 O1 LIG 1 2.191 12.614 11.074 1.00 0.00 LIG
12714ATOM 6923 C LIG 1 4.029 14.655 6.766 1.00 0.00 LIG
12715ATOM 6924 C1 LIG 1 5.173 14.854 5.792 1.00 0.00 LIG
12716ATOM 6925 C2 LIG 1 2.852 15.555 6.462 1.00 0.00 LIG
12717ATOM 6926 C3 LIG 1 6.175 13.713 5.830 1.00 0.00 LIG
12718ATOM 6927 C4 LIG 1 3.207 17.021 6.601 1.00 0.00 LIG
12719ATOM 6928 C5 LIG 1 7.114 13.752 7.031 1.00 0.00 LIG
12720ATOM 6929 C6 LIG 1 1.973 17.897 6.521 1.00 0.00 LIG
12721ATOM 6930 C7 LIG 1 6.624 13.009 8.267 1.00 0.00 LIG
12722ATOM 6931 C8 LIG 1 1.329 17.818 5.148 1.00 0.00 LIG
12723ATOM 6932 C9 LIG 1 6.413 11.524 8.014 1.00 0.00 LIG
12724ATOM 6933 C10 LIG 1 0.191 18.811 4.995 1.00 0.00 LIG
12725ATOM 6934 C11 LIG 1 4.958 11.142 8.188 1.00 0.00 LIG
12726ATOM 6935 C12 LIG 1 0.626 20.266 5.009 1.00 0.00 LIG
12727ATOM 6936 C13 LIG 1 4.583 11.062 9.654 1.00 0.00 LIG
12728ATOM 6937 C14 LIG 1 1.551 20.598 3.857 1.00 0.00 LIG
12729ATOM 6938 C15 LIG 1 3.105 10.768 9.823 1.00 0.00 LIG
12730ATOM 6939 C16 LIG 1 1.826 22.082 3.852 1.00 0.00 LIG
12731ATOM 6940 C17 LIG 1 2.337 12.041 10.005 1.00 0.00 LIG
12732ATOM 6941 H LIG 1 4.368 14.840 7.787 1.00 0.00 LIG
12733ATOM 6942 H1 LIG 1 3.688 13.620 6.709 1.00 0.00 LIG
12734ATOM 6943 H2 LIG 1 5.682 15.802 5.985 1.00 0.00 LIG
12735ATOM 6944 H3 LIG 1 4.760 14.906 4.781 1.00 0.00 LIG
12736ATOM 6945 H4 LIG 1 2.040 15.320 7.154 1.00 0.00 LIG
12737ATOM 6946 H5 LIG 1 2.494 15.343 5.452 1.00 0.00 LIG
12738ATOM 6947 H6 LIG 1 6.793 13.801 4.932 1.00 0.00 LIG
12739ATOM 6948 H7 LIG 1 5.653 12.758 5.756 1.00 0.00 LIG
12740ATOM 6949 H8 LIG 1 3.911 17.318 5.819 1.00 0.00 LIG
12741ATOM 6950 H9 LIG 1 3.698 17.182 7.565 1.00 0.00 LIG
12742ATOM 6951 H10 LIG 1 7.327 14.792 7.292 1.00 0.00 LIG
12743ATOM 6952 H11 LIG 1 8.064 13.302 6.732 1.00 0.00 LIG
12744ATOM 6953 H12 LIG 1 2.272 18.924 6.742 1.00 0.00 LIG
12745ATOM 6954 H13 LIG 1 1.249 17.597 7.284 1.00 0.00 LIG
12746ATOM 6955 H14 LIG 1 5.712 13.468 8.650 1.00 0.00 LIG
12747ATOM 6956 H15 LIG 1 7.382 13.121 9.047 1.00 0.00 LIG
12748ATOM 6957 H16 LIG 1 0.922 16.816 4.992 1.00 0.00 LIG
12749ATOM 6958 H17 LIG 1 2.084 17.973 4.374 1.00 0.00 LIG
12750ATOM 6959 H18 LIG 1 7.022 10.944 8.713 1.00 0.00 LIG
12751ATOM 6960 H19 LIG 1 6.741 11.259 7.007 1.00 0.00 LIG
12752ATOM 6961 H20 LIG 1 -0.527 18.649 5.803 1.00 0.00 LIG
12753ATOM 6962 H21 LIG 1 -0.328 18.609 4.054 1.00 0.00 LIG
12754ATOM 6963 H22 LIG 1 4.789 10.168 7.728 1.00 0.00 LIG
12755ATOM 6964 H23 LIG 1 4.318 11.855 7.669 1.00 0.00 LIG
12756ATOM 6965 H24 LIG 1 1.110 20.519 5.955 1.00 0.00 LIG
12757ATOM 6966 H25 LIG 1 -0.264 20.895 4.938 1.00 0.00 LIG
12758ATOM 6967 H26 LIG 1 4.879 11.973 10.184 1.00 0.00 LIG
12759ATOM 6968 H27 LIG 1 5.139 10.239 10.097 1.00 0.00 LIG
12760ATOM 6969 H28 LIG 1 1.090 20.302 2.911 1.00 0.00 LIG
12761ATOM 6970 H29 LIG 1 2.497 20.059 3.951 1.00 0.00 LIG
12762ATOM 6971 H30 LIG 1 2.936 10.173 10.723 1.00 0.00 LIG
12763ATOM 6972 H31 LIG 1 2.704 10.197 8.980 1.00 0.00 LIG
12764ATOM 6973 H32 LIG 1 2.308 22.384 4.785 1.00 0.00 LIG
12765ATOM 6974 H33 LIG 1 0.892 22.642 3.751 1.00 0.00 LIG
12766ATOM 6975 H34 LIG 1 2.482 22.345 3.018 1.00 0.00 LIG
12767ATOM 6976 H35 LIG 1 1.663 13.497 8.953 1.00 0.00 LIG
12768TER
12769REMARK Energy: -53.671
12770REMARK SimpleFitness: -53.671
12771REMARK FullFitness: -1960.3815
12772REMARK InterFull: -37.4635
12773REMARK IntraFull: -31.0371
12774REMARK solvFull: -2232.45
12775REMARK surfFull: 340.569
12776REMARK extraFull: 0.0
12777REMARK deltaGcompsolvpol: -2232.45
12778REMARK deltaGcompsolvnonpol: 340.569
12779REMARK deltaGprotsolvpol: -2238.93
12780REMARK deltaGprotsolvnonpol: 342.183
12781REMARK deltaGligsolvpol: -5.18059
12782REMARK deltaGligsolvnonpol: 8.78388
12783REMARK deltaGvdw: -37.4635
12784REMARK deltaGelec: 0.0
12785REMARK deltaG: -7.8040614
12786REMARK Cluster: 25
12787REMARK ClusterRank: 3
12788ATOM 6921 O LIG 1 1.834 12.219 11.801 1.00 0.00 LIG
12789ATOM 6922 O1 LIG 1 2.919 11.049 10.195 1.00 0.00 LIG
12790ATOM 6923 C LIG 1 3.579 14.828 6.142 1.00 0.00 LIG
12791ATOM 6924 C1 LIG 1 5.079 15.042 6.122 1.00 0.00 LIG
12792ATOM 6925 C2 LIG 1 2.882 15.809 7.065 1.00 0.00 LIG
12793ATOM 6926 C3 LIG 1 5.784 13.771 5.689 1.00 0.00 LIG
12794ATOM 6927 C4 LIG 1 3.280 17.248 6.793 1.00 0.00 LIG
12795ATOM 6928 C5 LIG 1 7.065 13.544 6.472 1.00 0.00 LIG
12796ATOM 6929 C6 LIG 1 2.485 18.208 7.660 1.00 0.00 LIG
12797ATOM 6930 C7 LIG 1 6.860 12.625 7.669 1.00 0.00 LIG
12798ATOM 6931 C8 LIG 1 1.014 18.311 7.285 1.00 0.00 LIG
12799ATOM 6932 C9 LIG 1 5.974 13.250 8.725 1.00 0.00 LIG
12800ATOM 6933 C10 LIG 1 0.759 18.713 5.844 1.00 0.00 LIG
12801ATOM 6934 C11 LIG 1 5.859 12.361 9.937 1.00 0.00 LIG
12802ATOM 6935 C12 LIG 1 1.410 20.041 5.502 1.00 0.00 LIG
12803ATOM 6936 C13 LIG 1 5.074 13.045 11.044 1.00 0.00 LIG
12804ATOM 6937 C14 LIG 1 1.030 20.485 4.109 1.00 0.00 LIG
12805ATOM 6938 C15 LIG 1 3.615 13.321 10.700 1.00 0.00 LIG
12806ATOM 6939 C16 LIG 1 1.693 19.626 3.055 1.00 0.00 LIG
12807ATOM 6940 C17 LIG 1 2.762 12.084 10.824 1.00 0.00 LIG
12808ATOM 6941 H LIG 1 3.348 13.816 6.485 1.00 0.00 LIG
12809ATOM 6942 H1 LIG 1 3.184 14.917 5.129 1.00 0.00 LIG
12810ATOM 6943 H2 LIG 1 5.416 15.341 7.117 1.00 0.00 LIG
12811ATOM 6944 H3 LIG 1 5.339 15.857 5.440 1.00 0.00 LIG
12812ATOM 6945 H4 LIG 1 3.128 15.566 8.101 1.00 0.00 LIG
12813ATOM 6946 H5 LIG 1 1.803 15.681 6.953 1.00 0.00 LIG
12814ATOM 6947 H6 LIG 1 6.022 13.860 4.626 1.00 0.00 LIG
12815ATOM 6948 H7 LIG 1 5.130 12.903 5.805 1.00 0.00 LIG
12816ATOM 6949 H8 LIG 1 3.165 17.478 5.731 1.00 0.00 LIG
12817ATOM 6950 H9 LIG 1 4.335 17.393 7.036 1.00 0.00 LIG
12818ATOM 6951 H10 LIG 1 7.491 14.498 6.794 1.00 0.00 LIG
12819ATOM 6952 H11 LIG 1 7.792 13.072 5.806 1.00 0.00 LIG
12820ATOM 6953 H12 LIG 1 2.946 19.198 7.605 1.00 0.00 LIG
12821ATOM 6954 H13 LIG 1 2.561 17.891 8.703 1.00 0.00 LIG
12822ATOM 6955 H14 LIG 1 7.832 12.394 8.112 1.00 0.00 LIG
12823ATOM 6956 H15 LIG 1 6.425 11.677 7.339 1.00 0.00 LIG
12824ATOM 6957 H16 LIG 1 0.550 19.043 7.947 1.00 0.00 LIG
12825ATOM 6958 H17 LIG 1 0.513 17.360 7.474 1.00 0.00 LIG
12826ATOM 6959 H18 LIG 1 4.979 13.414 8.311 1.00 0.00 LIG
12827ATOM 6960 H19 LIG 1 6.379 14.223 9.015 1.00 0.00 LIG
12828ATOM 6961 H20 LIG 1 -0.320 18.794 5.688 1.00 0.00 LIG
12829ATOM 6962 H21 LIG 1 1.113 17.927 5.172 1.00 0.00 LIG
12830ATOM 6963 H22 LIG 1 6.864 12.138 10.303 1.00 0.00 LIG
12831ATOM 6964 H23 LIG 1 5.394 11.412 9.661 1.00 0.00 LIG
12832ATOM 6965 H24 LIG 1 2.498 19.971 5.569 1.00 0.00 LIG
12833ATOM 6966 H25 LIG 1 1.083 20.795 6.223 1.00 0.00 LIG
12834ATOM 6967 H26 LIG 1 5.560 13.999 11.266 1.00 0.00 LIG
12835ATOM 6968 H27 LIG 1 5.138 12.437 11.950 1.00 0.00 LIG
12836ATOM 6969 H28 LIG 1 1.337 21.524 3.965 1.00 0.00 LIG
12837ATOM 6970 H29 LIG 1 -0.054 20.437 3.996 1.00 0.00 LIG
12838ATOM 6971 H30 LIG 1 3.476 13.734 9.699 1.00 0.00 LIG
12839ATOM 6972 H31 LIG 1 3.246 14.076 11.399 1.00 0.00 LIG
12840ATOM 6973 H32 LIG 1 1.311 18.603 3.085 1.00 0.00 LIG
12841ATOM 6974 H33 LIG 1 2.775 19.595 3.209 1.00 0.00 LIG
12842ATOM 6975 H34 LIG 1 1.497 20.030 2.059 1.00 0.00 LIG
12843ATOM 6976 H35 LIG 1 1.348 11.375 11.920 1.00 0.00 LIG
12844TER
12845REMARK Energy: -51.0129
12846REMARK SimpleFitness: -51.0129
12847REMARK FullFitness: -1957.9839
12848REMARK InterFull: -35.4787
12849REMARK IntraFull: -29.831
12850REMARK solvFull: -2233.6
12851REMARK surfFull: 340.926
12852REMARK extraFull: 0.0
12853REMARK deltaGcompsolvpol: -2233.6
12854REMARK deltaGcompsolvnonpol: 340.926
12855REMARK deltaGprotsolvpol: -2238.93
12856REMARK deltaGprotsolvnonpol: 342.183
12857REMARK deltaGligsolvpol: -5.28555
12858REMARK deltaGligsolvnonpol: 8.6711
12859REMARK deltaGvdw: -35.4787
12860REMARK deltaGelec: 0.0
12861REMARK deltaG: -7.6358237
12862REMARK Cluster: 25
12863REMARK ClusterRank: 4
12864ATOM 6921 O LIG 1 2.280 11.393 11.045 1.00 0.00 LIG
12865ATOM 6922 O1 LIG 1 3.199 9.672 9.885 1.00 0.00 LIG
12866ATOM 6923 C LIG 1 3.914 15.736 7.218 1.00 0.00 LIG
12867ATOM 6924 C1 LIG 1 5.238 15.914 6.479 1.00 0.00 LIG
12868ATOM 6925 C2 LIG 1 2.702 15.783 6.304 1.00 0.00 LIG
12869ATOM 6926 C3 LIG 1 5.654 14.722 5.621 1.00 0.00 LIG
12870ATOM 6927 C4 LIG 1 2.373 17.200 5.880 1.00 0.00 LIG
12871ATOM 6928 C5 LIG 1 5.847 13.433 6.404 1.00 0.00 LIG
12872ATOM 6929 C6 LIG 1 1.593 17.923 6.962 1.00 0.00 LIG
12873ATOM 6930 C7 LIG 1 7.036 13.487 7.352 1.00 0.00 LIG
12874ATOM 6931 C8 LIG 1 1.842 19.415 6.909 1.00 0.00 LIG
12875ATOM 6932 C9 LIG 1 6.801 12.548 8.517 1.00 0.00 LIG
12876ATOM 6933 C10 LIG 1 1.432 20.030 5.587 1.00 0.00 LIG
12877ATOM 6934 C11 LIG 1 5.963 13.253 9.575 1.00 0.00 LIG
12878ATOM 6935 C12 LIG 1 1.722 21.516 5.638 1.00 0.00 LIG
12879ATOM 6936 C13 LIG 1 5.014 12.307 10.278 1.00 0.00 LIG
12880ATOM 6937 C14 LIG 1 1.419 22.192 4.319 1.00 0.00 LIG
12881ATOM 6938 C15 LIG 1 3.844 11.934 9.383 1.00 0.00 LIG
12882ATOM 6939 C16 LIG 1 2.445 21.831 3.267 1.00 0.00 LIG
12883ATOM 6940 C17 LIG 1 3.023 10.870 10.043 1.00 0.00 LIG
12884ATOM 6941 H LIG 1 3.830 16.521 7.973 1.00 0.00 LIG
12885ATOM 6942 H1 LIG 1 3.905 14.789 7.758 1.00 0.00 LIG
12886ATOM 6943 H2 LIG 1 6.017 16.118 7.216 1.00 0.00 LIG
12887ATOM 6944 H3 LIG 1 5.187 16.798 5.840 1.00 0.00 LIG
12888ATOM 6945 H4 LIG 1 1.841 15.374 6.835 1.00 0.00 LIG
12889ATOM 6946 H5 LIG 1 2.873 15.160 5.424 1.00 0.00 LIG
12890ATOM 6947 H6 LIG 1 6.589 14.964 5.109 1.00 0.00 LIG
12891ATOM 6948 H7 LIG 1 4.904 14.552 4.845 1.00 0.00 LIG
12892ATOM 6949 H8 LIG 1 1.764 17.170 4.972 1.00 0.00 LIG
12893ATOM 6950 H9 LIG 1 3.287 17.747 5.640 1.00 0.00 LIG
12894ATOM 6951 H10 LIG 1 6.016 12.614 5.700 1.00 0.00 LIG
12895ATOM 6952 H11 LIG 1 4.932 13.182 6.941 1.00 0.00 LIG
12896ATOM 6953 H12 LIG 1 1.882 17.558 7.950 1.00 0.00 LIG
12897ATOM 6954 H13 LIG 1 0.525 17.716 6.843 1.00 0.00 LIG
12898ATOM 6955 H14 LIG 1 7.214 14.495 7.731 1.00 0.00 LIG
12899ATOM 6956 H15 LIG 1 7.933 13.185 6.805 1.00 0.00 LIG
12900ATOM 6957 H16 LIG 1 2.904 19.610 7.082 1.00 0.00 LIG
12901ATOM 6958 H17 LIG 1 1.292 19.897 7.719 1.00 0.00 LIG
12902ATOM 6959 H18 LIG 1 7.760 12.265 8.960 1.00 0.00 LIG
12903ATOM 6960 H19 LIG 1 6.324 11.631 8.163 1.00 0.00 LIG
12904ATOM 6961 H20 LIG 1 0.367 19.861 5.407 1.00 0.00 LIG
12905ATOM 6962 H21 LIG 1 1.984 19.571 4.764 1.00 0.00 LIG
12906ATOM 6963 H22 LIG 1 5.389 14.071 9.138 1.00 0.00 LIG
12907ATOM 6964 H23 LIG 1 6.637 13.697 10.311 1.00 0.00 LIG
12908ATOM 6965 H24 LIG 1 2.771 21.679 5.902 1.00 0.00 LIG
12909ATOM 6966 H25 LIG 1 1.115 21.970 6.425 1.00 0.00 LIG
12910ATOM 6967 H26 LIG 1 4.636 12.788 11.184 1.00 0.00 LIG
12911ATOM 6968 H27 LIG 1 5.550 11.414 10.596 1.00 0.00 LIG
12912ATOM 6969 H28 LIG 1 1.431 23.275 4.464 1.00 0.00 LIG
12913ATOM 6970 H29 LIG 1 0.420 21.913 3.977 1.00 0.00 LIG
12914ATOM 6971 H30 LIG 1 4.177 11.532 8.423 1.00 0.00 LIG
12915ATOM 6972 H31 LIG 1 3.214 12.802 9.166 1.00 0.00 LIG
12916ATOM 6973 H32 LIG 1 2.380 20.774 2.997 1.00 0.00 LIG
12917ATOM 6974 H33 LIG 1 3.455 22.034 3.632 1.00 0.00 LIG
12918ATOM 6975 H34 LIG 1 2.280 22.421 2.362 1.00 0.00 LIG
12919ATOM 6976 H35 LIG 1 1.858 10.675 11.567 1.00 0.00 LIG
12920TER
12921REMARK Energy: -51.7045
12922REMARK SimpleFitness: -51.7045
12923REMARK FullFitness: -1957.4366
12924REMARK InterFull: -34.2381
12925REMARK IntraFull: -30.4316
12926REMARK solvFull: -2233.74
12927REMARK surfFull: 340.973
12928REMARK extraFull: 0.0
12929REMARK deltaGcompsolvpol: -2233.74
12930REMARK deltaGcompsolvnonpol: 340.973
12931REMARK deltaGprotsolvpol: -2238.93
12932REMARK deltaGprotsolvnonpol: 342.183
12933REMARK deltaGligsolvpol: -5.15507
12934REMARK deltaGligsolvnonpol: 8.68671
12935REMARK deltaGvdw: -34.2381
12936REMARK deltaGelec: 0.0
12937REMARK deltaG: -7.53204
12938REMARK Cluster: 25
12939REMARK ClusterRank: 5
12940ATOM 6921 O LIG 1 3.425 9.958 9.540 1.00 0.00 LIG
12941ATOM 6922 O1 LIG 1 2.347 11.923 9.245 1.00 0.00 LIG
12942ATOM 6923 C LIG 1 3.101 14.930 6.295 1.00 0.00 LIG
12943ATOM 6924 C1 LIG 1 4.494 14.502 6.685 1.00 0.00 LIG
12944ATOM 6925 C2 LIG 1 2.899 16.428 6.401 1.00 0.00 LIG
12945ATOM 6926 C3 LIG 1 5.515 14.845 5.618 1.00 0.00 LIG
12946ATOM 6927 C4 LIG 1 2.784 16.881 7.845 1.00 0.00 LIG
12947ATOM 6928 C5 LIG 1 6.931 14.767 6.155 1.00 0.00 LIG
12948ATOM 6929 C6 LIG 1 2.732 18.392 7.993 1.00 0.00 LIG
12949ATOM 6930 C7 LIG 1 7.268 13.386 6.681 1.00 0.00 LIG
12950ATOM 6931 C8 LIG 1 1.604 19.039 7.209 1.00 0.00 LIG
12951ATOM 6932 C9 LIG 1 7.245 13.343 8.202 1.00 0.00 LIG
12952ATOM 6933 C10 LIG 1 2.130 19.650 5.925 1.00 0.00 LIG
12953ATOM 6934 C11 LIG 1 7.140 11.922 8.728 1.00 0.00 LIG
12954ATOM 6935 C12 LIG 1 1.019 20.359 5.187 1.00 0.00 LIG
12955ATOM 6936 C13 LIG 1 5.762 11.304 8.546 1.00 0.00 LIG
12956ATOM 6937 C14 LIG 1 1.512 20.852 3.843 1.00 0.00 LIG
12957ATOM 6938 C15 LIG 1 4.747 11.915 9.502 1.00 0.00 LIG
12958ATOM 6939 C16 LIG 1 1.561 19.722 2.839 1.00 0.00 LIG
12959ATOM 6940 C17 LIG 1 3.389 11.294 9.329 1.00 0.00 LIG
12960ATOM 6941 H LIG 1 2.387 14.430 6.950 1.00 0.00 LIG
12961ATOM 6942 H1 LIG 1 2.905 14.603 5.273 1.00 0.00 LIG
12962ATOM 6943 H2 LIG 1 4.484 13.420 6.832 1.00 0.00 LIG
12963ATOM 6944 H3 LIG 1 4.779 14.957 7.636 1.00 0.00 LIG
12964ATOM 6945 H4 LIG 1 1.978 16.677 5.869 1.00 0.00 LIG
12965ATOM 6946 H5 LIG 1 3.712 16.967 5.910 1.00 0.00 LIG
12966ATOM 6947 H6 LIG 1 5.350 15.853 5.233 1.00 0.00 LIG
12967ATOM 6948 H7 LIG 1 5.397 14.160 4.774 1.00 0.00 LIG
12968ATOM 6949 H8 LIG 1 3.628 16.512 8.433 1.00 0.00 LIG
12969ATOM 6950 H9 LIG 1 1.885 16.449 8.280 1.00 0.00 LIG
12970ATOM 6951 H10 LIG 1 7.078 15.516 6.938 1.00 0.00 LIG
12971ATOM 6952 H11 LIG 1 7.614 15.008 5.337 1.00 0.00 LIG
12972ATOM 6953 H12 LIG 1 3.690 18.827 7.699 1.00 0.00 LIG
12973ATOM 6954 H13 LIG 1 2.590 18.617 9.053 1.00 0.00 LIG
12974ATOM 6955 H14 LIG 1 8.284 13.154 6.359 1.00 0.00 LIG
12975ATOM 6956 H15 LIG 1 6.611 12.635 6.236 1.00 0.00 LIG
12976ATOM 6957 H16 LIG 1 1.172 19.840 7.812 1.00 0.00 LIG
12977ATOM 6958 H17 LIG 1 0.805 18.321 7.003 1.00 0.00 LIG
12978ATOM 6959 H18 LIG 1 6.432 13.951 8.598 1.00 0.00 LIG
12979ATOM 6960 H19 LIG 1 8.172 13.790 8.571 1.00 0.00 LIG
12980ATOM 6961 H20 LIG 1 2.569 18.876 5.295 1.00 0.00 LIG
12981ATOM 6962 H21 LIG 1 2.928 20.362 6.152 1.00 0.00 LIG
12982ATOM 6963 H22 LIG 1 7.390 11.919 9.792 1.00 0.00 LIG
12983ATOM 6964 H23 LIG 1 7.880 11.298 8.225 1.00 0.00 LIG
12984ATOM 6965 H24 LIG 1 0.683 21.209 5.784 1.00 0.00 LIG
12985ATOM 6966 H25 LIG 1 0.162 19.694 5.056 1.00 0.00 LIG
12986ATOM 6967 H26 LIG 1 5.840 10.231 8.739 1.00 0.00 LIG
12987ATOM 6968 H27 LIG 1 5.420 11.403 7.513 1.00 0.00 LIG
12988ATOM 6969 H28 LIG 1 2.500 21.309 3.944 1.00 0.00 LIG
12989ATOM 6970 H29 LIG 1 0.829 21.620 3.475 1.00 0.00 LIG
12990ATOM 6971 H30 LIG 1 4.636 12.983 9.305 1.00 0.00 LIG
12991ATOM 6972 H31 LIG 1 5.061 11.795 10.543 1.00 0.00 LIG
12992ATOM 6973 H32 LIG 1 0.578 19.253 2.744 1.00 0.00 LIG
12993ATOM 6974 H33 LIG 1 2.277 18.954 3.138 1.00 0.00 LIG
12994ATOM 6975 H34 LIG 1 1.858 20.102 1.858 1.00 0.00 LIG
12995ATOM 6976 H35 LIG 1 2.510 9.607 9.545 1.00 0.00 LIG
12996TER
12997REMARK Energy: -51.1349
12998REMARK SimpleFitness: -51.1349
12999REMARK FullFitness: -1956.8998
13000REMARK InterFull: -34.3071
13001REMARK IntraFull: -29.8576
13002REMARK solvFull: -2233.73
13003REMARK surfFull: 340.995
13004REMARK extraFull: 0.0
13005REMARK deltaGcompsolvpol: -2233.73
13006REMARK deltaGcompsolvnonpol: 340.995
13007REMARK deltaGprotsolvpol: -2238.93
13008REMARK deltaGprotsolvnonpol: 342.183
13009REMARK deltaGligsolvpol: -5.14556
13010REMARK deltaGligsolvnonpol: 8.73698
13011REMARK deltaGvdw: -34.3071
13012REMARK deltaGelec: 0.0
13013REMARK deltaG: -7.541211
13014REMARK Cluster: 25
13015REMARK ClusterRank: 6
13016ATOM 6921 O LIG 1 3.463 10.003 9.506 1.00 0.00 LIG
13017ATOM 6922 O1 LIG 1 2.404 11.989 9.321 1.00 0.00 LIG
13018ATOM 6923 C LIG 1 3.124 14.872 6.277 1.00 0.00 LIG
13019ATOM 6924 C1 LIG 1 4.522 14.442 6.649 1.00 0.00 LIG
13020ATOM 6925 C2 LIG 1 2.913 16.366 6.421 1.00 0.00 LIG
13021ATOM 6926 C3 LIG 1 5.550 14.833 5.604 1.00 0.00 LIG
13022ATOM 6927 C4 LIG 1 2.868 16.799 7.878 1.00 0.00 LIG
13023ATOM 6928 C5 LIG 1 6.956 14.790 6.174 1.00 0.00 LIG
13024ATOM 6929 C6 LIG 1 2.866 18.308 8.052 1.00 0.00 LIG
13025ATOM 6930 C7 LIG 1 7.315 13.417 6.703 1.00 0.00 LIG
13026ATOM 6931 C8 LIG 1 1.699 18.988 7.363 1.00 0.00 LIG
13027ATOM 6932 C9 LIG 1 7.293 13.383 8.224 1.00 0.00 LIG
13028ATOM 6933 C10 LIG 1 2.136 19.595 6.046 1.00 0.00 LIG
13029ATOM 6934 C11 LIG 1 7.203 11.966 8.765 1.00 0.00 LIG
13030ATOM 6935 C12 LIG 1 0.960 20.256 5.366 1.00 0.00 LIG
13031ATOM 6936 C13 LIG 1 5.833 11.326 8.587 1.00 0.00 LIG
13032ATOM 6937 C14 LIG 1 1.278 20.531 3.915 1.00 0.00 LIG
13033ATOM 6938 C15 LIG 1 4.806 11.946 9.525 1.00 0.00 LIG
13034ATOM 6939 C16 LIG 1 1.103 19.275 3.094 1.00 0.00 LIG
13035ATOM 6940 C17 LIG 1 3.441 11.345 9.337 1.00 0.00 LIG
13036ATOM 6941 H LIG 1 2.418 14.350 6.925 1.00 0.00 LIG
13037ATOM 6942 H1 LIG 1 2.922 14.566 5.249 1.00 0.00 LIG
13038ATOM 6943 H2 LIG 1 4.523 13.355 6.755 1.00 0.00 LIG
13039ATOM 6944 H3 LIG 1 4.800 14.860 7.616 1.00 0.00 LIG
13040ATOM 6945 H4 LIG 1 1.966 16.621 5.938 1.00 0.00 LIG
13041ATOM 6946 H5 LIG 1 3.697 16.918 5.900 1.00 0.00 LIG
13042ATOM 6947 H6 LIG 1 5.361 15.841 5.229 1.00 0.00 LIG
13043ATOM 6948 H7 LIG 1 5.473 14.156 4.749 1.00 0.00 LIG
13044ATOM 6949 H8 LIG 1 3.728 16.408 8.423 1.00 0.00 LIG
13045ATOM 6950 H9 LIG 1 1.981 16.377 8.349 1.00 0.00 LIG
13046ATOM 6951 H10 LIG 1 7.063 15.538 6.964 1.00 0.00 LIG
13047ATOM 6952 H11 LIG 1 7.654 15.056 5.376 1.00 0.00 LIG
13048ATOM 6953 H12 LIG 1 3.810 18.728 7.696 1.00 0.00 LIG
13049ATOM 6954 H13 LIG 1 2.804 18.515 9.124 1.00 0.00 LIG
13050ATOM 6955 H14 LIG 1 8.333 13.194 6.381 1.00 0.00 LIG
13051ATOM 6956 H15 LIG 1 6.669 12.654 6.262 1.00 0.00 LIG
13052ATOM 6957 H16 LIG 1 1.329 19.792 8.001 1.00 0.00 LIG
13053ATOM 6958 H17 LIG 1 0.874 18.286 7.214 1.00 0.00 LIG
13054ATOM 6959 H18 LIG 1 6.475 13.989 8.616 1.00 0.00 LIG
13055ATOM 6960 H19 LIG 1 8.215 13.843 8.589 1.00 0.00 LIG
13056ATOM 6961 H20 LIG 1 2.557 18.824 5.401 1.00 0.00 LIG
13057ATOM 6962 H21 LIG 1 2.925 20.332 6.217 1.00 0.00 LIG
13058ATOM 6963 H22 LIG 1 7.448 11.980 9.829 1.00 0.00 LIG
13059ATOM 6964 H23 LIG 1 7.954 11.347 8.272 1.00 0.00 LIG
13060ATOM 6965 H24 LIG 1 0.745 21.199 5.874 1.00 0.00 LIG
13061ATOM 6966 H25 LIG 1 0.071 19.624 5.441 1.00 0.00 LIG
13062ATOM 6967 H26 LIG 1 5.922 10.259 8.806 1.00 0.00 LIG
13063ATOM 6968 H27 LIG 1 5.497 11.394 7.549 1.00 0.00 LIG
13064ATOM 6969 H28 LIG 1 2.298 20.910 3.811 1.00 0.00 LIG
13065ATOM 6970 H29 LIG 1 0.596 21.295 3.537 1.00 0.00 LIG
13066ATOM 6971 H30 LIG 1 4.711 13.016 9.325 1.00 0.00 LIG
13067ATOM 6972 H31 LIG 1 5.104 11.823 10.570 1.00 0.00 LIG
13068ATOM 6973 H32 LIG 1 0.080 18.901 3.186 1.00 0.00 LIG
13069ATOM 6974 H33 LIG 1 1.785 18.488 3.423 1.00 0.00 LIG
13070ATOM 6975 H34 LIG 1 1.303 19.484 2.040 1.00 0.00 LIG
13071ATOM 6976 H35 LIG 1 2.542 9.669 9.536 1.00 0.00 LIG
13072TER
13073REMARK Energy: -52.3057
13074REMARK SimpleFitness: -52.3057
13075REMARK FullFitness: -1956.2025
13076REMARK InterFull: -31.2921
13077REMARK IntraFull: -34.0142
13078REMARK solvFull: -2231.33
13079REMARK surfFull: 340.434
13080REMARK extraFull: 0.0
13081REMARK deltaGcompsolvpol: -2231.33
13082REMARK deltaGcompsolvnonpol: 340.434
13083REMARK deltaGprotsolvpol: -2238.93
13084REMARK deltaGprotsolvnonpol: 342.183
13085REMARK deltaGligsolvpol: -5.16826
13086REMARK deltaGligsolvnonpol: 8.73069
13087REMARK deltaGvdw: -31.2921
13088REMARK deltaGelec: 0.0
13089REMARK deltaG: -7.160205
13090REMARK Cluster: 25
13091REMARK ClusterRank: 7
13092ATOM 6921 O LIG 1 3.654 13.929 11.992 1.00 0.00 LIG
13093ATOM 6922 O1 LIG 1 2.734 12.465 10.544 1.00 0.00 LIG
13094ATOM 6923 C LIG 1 4.243 14.237 5.683 1.00 0.00 LIG
13095ATOM 6924 C1 LIG 1 5.679 14.708 5.558 1.00 0.00 LIG
13096ATOM 6925 C2 LIG 1 3.822 14.031 7.130 1.00 0.00 LIG
13097ATOM 6926 C3 LIG 1 6.659 13.581 5.827 1.00 0.00 LIG
13098ATOM 6927 C4 LIG 1 2.850 15.105 7.574 1.00 0.00 LIG
13099ATOM 6928 C5 LIG 1 7.930 14.124 6.454 1.00 0.00 LIG
13100ATOM 6929 C6 LIG 1 3.546 16.408 7.922 1.00 0.00 LIG
13101ATOM 6930 C7 LIG 1 7.762 14.440 7.930 1.00 0.00 LIG
13102ATOM 6931 C8 LIG 1 2.583 17.576 7.860 1.00 0.00 LIG
13103ATOM 6932 C9 LIG 1 7.675 13.172 8.765 1.00 0.00 LIG
13104ATOM 6933 C10 LIG 1 2.329 17.957 6.415 1.00 0.00 LIG
13105ATOM 6934 C11 LIG 1 7.468 13.509 10.228 1.00 0.00 LIG
13106ATOM 6935 C12 LIG 1 1.533 19.237 6.338 1.00 0.00 LIG
13107ATOM 6936 C13 LIG 1 6.038 13.922 10.526 1.00 0.00 LIG
13108ATOM 6937 C14 LIG 1 1.404 19.642 4.887 1.00 0.00 LIG
13109ATOM 6938 C15 LIG 1 5.130 12.704 10.611 1.00 0.00 LIG
13110ATOM 6939 C16 LIG 1 0.725 20.985 4.788 1.00 0.00 LIG
13111ATOM 6940 C17 LIG 1 3.712 13.078 10.942 1.00 0.00 LIG
13112ATOM 6941 H LIG 1 4.137 13.298 5.141 1.00 0.00 LIG
13113ATOM 6942 H1 LIG 1 3.578 14.960 5.208 1.00 0.00 LIG
13114ATOM 6943 H2 LIG 1 5.854 15.546 6.234 1.00 0.00 LIG
13115ATOM 6944 H3 LIG 1 5.848 15.080 4.544 1.00 0.00 LIG
13116ATOM 6945 H4 LIG 1 4.684 13.998 7.798 1.00 0.00 LIG
13117ATOM 6946 H5 LIG 1 3.312 13.066 7.201 1.00 0.00 LIG
13118ATOM 6947 H6 LIG 1 6.905 13.103 4.876 1.00 0.00 LIG
13119ATOM 6948 H7 LIG 1 6.211 12.810 6.456 1.00 0.00 LIG
13120ATOM 6949 H8 LIG 1 2.316 14.755 8.460 1.00 0.00 LIG
13121ATOM 6950 H9 LIG 1 2.103 15.254 6.792 1.00 0.00 LIG
13122ATOM 6951 H10 LIG 1 8.232 15.029 5.920 1.00 0.00 LIG
13123ATOM 6952 H11 LIG 1 8.735 13.397 6.337 1.00 0.00 LIG
13124ATOM 6953 H12 LIG 1 4.376 16.606 7.242 1.00 0.00 LIG
13125ATOM 6954 H13 LIG 1 3.963 16.326 8.929 1.00 0.00 LIG
13126ATOM 6955 H14 LIG 1 6.880 15.066 8.082 1.00 0.00 LIG
13127ATOM 6956 H15 LIG 1 8.625 15.019 8.266 1.00 0.00 LIG
13128ATOM 6957 H16 LIG 1 3.023 18.430 8.380 1.00 0.00 LIG
13129ATOM 6958 H17 LIG 1 1.643 17.331 8.360 1.00 0.00 LIG
13130ATOM 6959 H18 LIG 1 8.609 12.616 8.657 1.00 0.00 LIG
13131ATOM 6960 H19 LIG 1 6.875 12.520 8.412 1.00 0.00 LIG
13132ATOM 6961 H20 LIG 1 1.791 17.162 5.892 1.00 0.00 LIG
13133ATOM 6962 H21 LIG 1 3.284 18.093 5.901 1.00 0.00 LIG
13134ATOM 6963 H22 LIG 1 8.146 14.321 10.506 1.00 0.00 LIG
13135ATOM 6964 H23 LIG 1 7.722 12.641 10.843 1.00 0.00 LIG
13136ATOM 6965 H24 LIG 1 2.039 20.025 6.902 1.00 0.00 LIG
13137ATOM 6966 H25 LIG 1 0.544 19.096 6.783 1.00 0.00 LIG
13138ATOM 6967 H26 LIG 1 5.663 14.620 9.775 1.00 0.00 LIG
13139ATOM 6968 H27 LIG 1 6.027 14.460 11.474 1.00 0.00 LIG
13140ATOM 6969 H28 LIG 1 0.831 18.890 4.337 1.00 0.00 LIG
13141ATOM 6970 H29 LIG 1 2.396 19.700 4.431 1.00 0.00 LIG
13142ATOM 6971 H30 LIG 1 5.493 12.007 11.371 1.00 0.00 LIG
13143ATOM 6972 H31 LIG 1 5.111 12.182 9.651 1.00 0.00 LIG
13144ATOM 6973 H32 LIG 1 1.275 21.736 5.360 1.00 0.00 LIG
13145ATOM 6974 H33 LIG 1 -0.292 20.928 5.182 1.00 0.00 LIG
13146ATOM 6975 H34 LIG 1 0.676 21.308 3.745 1.00 0.00 LIG
13147ATOM 6976 H35 LIG 1 2.720 14.020 12.277 1.00 0.00 LIG
13148TER
13149REMARK Energy: -55.6289
13150REMARK SimpleFitness: -55.6289
13151REMARK FullFitness: -1961.3325
13152REMARK InterFull: -35.6329
13153REMARK IntraFull: -38.6946
13154REMARK solvFull: -2228.83
13155REMARK surfFull: 341.825
13156REMARK extraFull: 0.0
13157REMARK deltaGcompsolvpol: -2228.83
13158REMARK deltaGcompsolvnonpol: 341.825
13159REMARK deltaGprotsolvpol: -2238.93
13160REMARK deltaGprotsolvnonpol: 342.183
13161REMARK deltaGligsolvpol: -5.26094
13162REMARK deltaGligsolvnonpol: 8.34049
13163REMARK deltaGvdw: -35.6329
13164REMARK deltaGelec: 0.0
13165REMARK deltaG: -7.243669
13166REMARK Cluster: 26
13167REMARK ClusterRank: 0
13168ATOM 6921 O LIG 1 10.535 18.319 7.212 1.00 0.00 LIG
13169ATOM 6922 O1 LIG 1 10.980 16.406 6.086 1.00 0.00 LIG
13170ATOM 6923 C LIG 1 4.532 12.700 7.195 1.00 0.00 LIG
13171ATOM 6924 C1 LIG 1 4.752 12.774 8.693 1.00 0.00 LIG
13172ATOM 6925 C2 LIG 1 3.353 13.556 6.792 1.00 0.00 LIG
13173ATOM 6926 C3 LIG 1 5.861 11.840 9.138 1.00 0.00 LIG
13174ATOM 6927 C4 LIG 1 3.692 15.032 6.798 1.00 0.00 LIG
13175ATOM 6928 C5 LIG 1 7.236 12.168 8.575 1.00 0.00 LIG
13176ATOM 6929 C6 LIG 1 2.471 15.811 6.367 1.00 0.00 LIG
13177ATOM 6930 C7 LIG 1 7.809 13.467 9.125 1.00 0.00 LIG
13178ATOM 6931 C8 LIG 1 2.780 17.285 6.271 1.00 0.00 LIG
13179ATOM 6932 C9 LIG 1 7.627 14.662 8.201 1.00 0.00 LIG
13180ATOM 6933 C10 LIG 1 1.577 18.004 5.705 1.00 0.00 LIG
13181ATOM 6934 C11 LIG 1 8.500 14.562 6.964 1.00 0.00 LIG
13182ATOM 6935 C12 LIG 1 1.868 19.482 5.609 1.00 0.00 LIG
13183ATOM 6936 C13 LIG 1 8.237 15.702 5.994 1.00 0.00 LIG
13184ATOM 6937 C14 LIG 1 0.703 20.192 4.958 1.00 0.00 LIG
13185ATOM 6938 C15 LIG 1 8.675 17.063 6.515 1.00 0.00 LIG
13186ATOM 6939 C16 LIG 1 0.975 21.677 4.926 1.00 0.00 LIG
13187ATOM 6940 C17 LIG 1 10.174 17.173 6.594 1.00 0.00 LIG
13188ATOM 6941 H LIG 1 4.332 11.660 6.921 1.00 0.00 LIG
13189ATOM 6942 H1 LIG 1 5.420 13.023 6.648 1.00 0.00 LIG
13190ATOM 6943 H2 LIG 1 3.827 12.485 9.200 1.00 0.00 LIG
13191ATOM 6944 H3 LIG 1 4.972 13.796 9.004 1.00 0.00 LIG
13192ATOM 6945 H4 LIG 1 2.519 13.368 7.471 1.00 0.00 LIG
13193ATOM 6946 H5 LIG 1 3.032 13.271 5.786 1.00 0.00 LIG
13194ATOM 6947 H6 LIG 1 5.598 10.820 8.844 1.00 0.00 LIG
13195ATOM 6948 H7 LIG 1 5.912 11.856 10.230 1.00 0.00 LIG
13196ATOM 6949 H8 LIG 1 4.521 15.226 6.111 1.00 0.00 LIG
13197ATOM 6950 H9 LIG 1 4.004 15.360 7.792 1.00 0.00 LIG
13198ATOM 6951 H10 LIG 1 7.223 12.159 7.484 1.00 0.00 LIG
13199ATOM 6952 H11 LIG 1 7.905 11.358 8.880 1.00 0.00 LIG
13200ATOM 6953 H12 LIG 1 1.659 15.654 7.081 1.00 0.00 LIG
13201ATOM 6954 H13 LIG 1 2.127 15.445 5.398 1.00 0.00 LIG
13202ATOM 6955 H14 LIG 1 8.881 13.334 9.294 1.00 0.00 LIG
13203ATOM 6956 H15 LIG 1 7.354 13.683 10.095 1.00 0.00 LIG
13204ATOM 6957 H16 LIG 1 3.645 17.443 5.621 1.00 0.00 LIG
13205ATOM 6958 H17 LIG 1 3.029 17.682 7.258 1.00 0.00 LIG
13206ATOM 6959 H18 LIG 1 7.893 15.563 8.758 1.00 0.00 LIG
13207ATOM 6960 H19 LIG 1 6.582 14.767 7.904 1.00 0.00 LIG
13208ATOM 6961 H20 LIG 1 0.705 17.838 6.344 1.00 0.00 LIG
13209ATOM 6962 H21 LIG 1 1.337 17.604 4.716 1.00 0.00 LIG
13210ATOM 6963 H22 LIG 1 8.301 13.624 6.442 1.00 0.00 LIG
13211ATOM 6964 H23 LIG 1 9.551 14.549 7.259 1.00 0.00 LIG
13212ATOM 6965 H24 LIG 1 2.776 19.646 5.023 1.00 0.00 LIG
13213ATOM 6966 H25 LIG 1 2.044 19.890 6.608 1.00 0.00 LIG
13214ATOM 6967 H26 LIG 1 7.166 15.736 5.777 1.00 0.00 LIG
13215ATOM 6968 H27 LIG 1 8.747 15.489 5.051 1.00 0.00 LIG
13216ATOM 6969 H28 LIG 1 -0.214 19.993 5.520 1.00 0.00 LIG
13217ATOM 6970 H29 LIG 1 0.558 19.818 3.941 1.00 0.00 LIG
13218ATOM 6971 H30 LIG 1 8.248 17.257 7.503 1.00 0.00 LIG
13219ATOM 6972 H31 LIG 1 8.326 17.836 5.826 1.00 0.00 LIG
13220ATOM 6973 H32 LIG 1 1.888 21.886 4.364 1.00 0.00 LIG
13221ATOM 6974 H33 LIG 1 1.104 22.063 5.940 1.00 0.00 LIG
13222ATOM 6975 H34 LIG 1 0.145 22.209 4.456 1.00 0.00 LIG
13223ATOM 6976 H35 LIG 1 11.510 18.413 7.203 1.00 0.00 LIG
13224TER
13225REMARK Energy: -55.6289
13226REMARK SimpleFitness: -55.6289
13227REMARK FullFitness: -1961.3325
13228REMARK InterFull: -35.6329
13229REMARK IntraFull: -38.6946
13230REMARK solvFull: -2228.83
13231REMARK surfFull: 341.825
13232REMARK extraFull: 0.0
13233REMARK deltaGcompsolvpol: -2228.83
13234REMARK deltaGcompsolvnonpol: 341.825
13235REMARK deltaGprotsolvpol: -2238.93
13236REMARK deltaGprotsolvnonpol: 342.183
13237REMARK deltaGligsolvpol: -5.26094
13238REMARK deltaGligsolvnonpol: 8.34049
13239REMARK deltaGvdw: -35.6329
13240REMARK deltaGelec: 0.0
13241REMARK deltaG: -7.243669
13242REMARK Cluster: 26
13243REMARK ClusterRank: 1
13244ATOM 6921 O LIG 1 10.535 18.319 7.212 1.00 0.00 LIG
13245ATOM 6922 O1 LIG 1 10.980 16.406 6.086 1.00 0.00 LIG
13246ATOM 6923 C LIG 1 4.532 12.700 7.195 1.00 0.00 LIG
13247ATOM 6924 C1 LIG 1 4.752 12.774 8.693 1.00 0.00 LIG
13248ATOM 6925 C2 LIG 1 3.353 13.556 6.792 1.00 0.00 LIG
13249ATOM 6926 C3 LIG 1 5.861 11.840 9.138 1.00 0.00 LIG
13250ATOM 6927 C4 LIG 1 3.692 15.032 6.798 1.00 0.00 LIG
13251ATOM 6928 C5 LIG 1 7.236 12.168 8.575 1.00 0.00 LIG
13252ATOM 6929 C6 LIG 1 2.471 15.811 6.367 1.00 0.00 LIG
13253ATOM 6930 C7 LIG 1 7.809 13.467 9.125 1.00 0.00 LIG
13254ATOM 6931 C8 LIG 1 2.780 17.285 6.271 1.00 0.00 LIG
13255ATOM 6932 C9 LIG 1 7.627 14.662 8.201 1.00 0.00 LIG
13256ATOM 6933 C10 LIG 1 1.577 18.004 5.705 1.00 0.00 LIG
13257ATOM 6934 C11 LIG 1 8.500 14.562 6.964 1.00 0.00 LIG
13258ATOM 6935 C12 LIG 1 1.868 19.482 5.609 1.00 0.00 LIG
13259ATOM 6936 C13 LIG 1 8.237 15.702 5.994 1.00 0.00 LIG
13260ATOM 6937 C14 LIG 1 0.703 20.192 4.958 1.00 0.00 LIG
13261ATOM 6938 C15 LIG 1 8.675 17.063 6.515 1.00 0.00 LIG
13262ATOM 6939 C16 LIG 1 0.975 21.677 4.926 1.00 0.00 LIG
13263ATOM 6940 C17 LIG 1 10.174 17.173 6.594 1.00 0.00 LIG
13264ATOM 6941 H LIG 1 4.332 11.660 6.921 1.00 0.00 LIG
13265ATOM 6942 H1 LIG 1 5.420 13.023 6.648 1.00 0.00 LIG
13266ATOM 6943 H2 LIG 1 3.827 12.485 9.200 1.00 0.00 LIG
13267ATOM 6944 H3 LIG 1 4.972 13.796 9.004 1.00 0.00 LIG
13268ATOM 6945 H4 LIG 1 2.519 13.368 7.471 1.00 0.00 LIG
13269ATOM 6946 H5 LIG 1 3.032 13.271 5.786 1.00 0.00 LIG
13270ATOM 6947 H6 LIG 1 5.598 10.820 8.844 1.00 0.00 LIG
13271ATOM 6948 H7 LIG 1 5.912 11.856 10.230 1.00 0.00 LIG
13272ATOM 6949 H8 LIG 1 4.521 15.226 6.111 1.00 0.00 LIG
13273ATOM 6950 H9 LIG 1 4.004 15.360 7.792 1.00 0.00 LIG
13274ATOM 6951 H10 LIG 1 7.223 12.159 7.484 1.00 0.00 LIG
13275ATOM 6952 H11 LIG 1 7.905 11.358 8.880 1.00 0.00 LIG
13276ATOM 6953 H12 LIG 1 1.659 15.654 7.081 1.00 0.00 LIG
13277ATOM 6954 H13 LIG 1 2.127 15.445 5.398 1.00 0.00 LIG
13278ATOM 6955 H14 LIG 1 8.881 13.334 9.294 1.00 0.00 LIG
13279ATOM 6956 H15 LIG 1 7.354 13.683 10.095 1.00 0.00 LIG
13280ATOM 6957 H16 LIG 1 3.645 17.443 5.621 1.00 0.00 LIG
13281ATOM 6958 H17 LIG 1 3.029 17.682 7.258 1.00 0.00 LIG
13282ATOM 6959 H18 LIG 1 7.893 15.563 8.758 1.00 0.00 LIG
13283ATOM 6960 H19 LIG 1 6.582 14.767 7.904 1.00 0.00 LIG
13284ATOM 6961 H20 LIG 1 0.705 17.838 6.344 1.00 0.00 LIG
13285ATOM 6962 H21 LIG 1 1.337 17.604 4.716 1.00 0.00 LIG
13286ATOM 6963 H22 LIG 1 8.301 13.624 6.442 1.00 0.00 LIG
13287ATOM 6964 H23 LIG 1 9.551 14.549 7.259 1.00 0.00 LIG
13288ATOM 6965 H24 LIG 1 2.776 19.646 5.023 1.00 0.00 LIG
13289ATOM 6966 H25 LIG 1 2.044 19.890 6.608 1.00 0.00 LIG
13290ATOM 6967 H26 LIG 1 7.166 15.736 5.777 1.00 0.00 LIG
13291ATOM 6968 H27 LIG 1 8.747 15.489 5.051 1.00 0.00 LIG
13292ATOM 6969 H28 LIG 1 -0.214 19.993 5.520 1.00 0.00 LIG
13293ATOM 6970 H29 LIG 1 0.558 19.818 3.941 1.00 0.00 LIG
13294ATOM 6971 H30 LIG 1 8.248 17.257 7.503 1.00 0.00 LIG
13295ATOM 6972 H31 LIG 1 8.326 17.836 5.826 1.00 0.00 LIG
13296ATOM 6973 H32 LIG 1 1.888 21.886 4.364 1.00 0.00 LIG
13297ATOM 6974 H33 LIG 1 1.104 22.063 5.940 1.00 0.00 LIG
13298ATOM 6975 H34 LIG 1 0.145 22.209 4.456 1.00 0.00 LIG
13299ATOM 6976 H35 LIG 1 11.510 18.413 7.203 1.00 0.00 LIG
13300TER
13301REMARK Energy: -55.3926
13302REMARK SimpleFitness: -55.3926
13303REMARK FullFitness: -1961.3151
13304REMARK InterFull: -35.3633
13305REMARK IntraFull: -38.6288
13306REMARK solvFull: -2229.15
13307REMARK surfFull: 341.827
13308REMARK extraFull: 0.0
13309REMARK deltaGcompsolvpol: -2229.15
13310REMARK deltaGcompsolvnonpol: 341.827
13311REMARK deltaGprotsolvpol: -2238.93
13312REMARK deltaGprotsolvnonpol: 342.183
13313REMARK deltaGligsolvpol: -5.25551
13314REMARK deltaGligsolvnonpol: 8.35151
13315REMARK deltaGvdw: -35.3633
13316REMARK deltaGelec: 0.0
13317REMARK deltaG: -7.2389255
13318REMARK Cluster: 26
13319REMARK ClusterRank: 2
13320ATOM 6921 O LIG 1 10.279 18.505 6.831 1.00 0.00 LIG
13321ATOM 6922 O1 LIG 1 10.812 16.496 5.932 1.00 0.00 LIG
13322ATOM 6923 C LIG 1 4.536 12.668 7.215 1.00 0.00 LIG
13323ATOM 6924 C1 LIG 1 4.770 12.785 8.709 1.00 0.00 LIG
13324ATOM 6925 C2 LIG 1 3.350 13.508 6.800 1.00 0.00 LIG
13325ATOM 6926 C3 LIG 1 5.892 11.877 9.171 1.00 0.00 LIG
13326ATOM 6927 C4 LIG 1 3.679 14.987 6.794 1.00 0.00 LIG
13327ATOM 6928 C5 LIG 1 7.259 12.191 8.579 1.00 0.00 LIG
13328ATOM 6929 C6 LIG 1 2.457 15.763 6.364 1.00 0.00 LIG
13329ATOM 6930 C7 LIG 1 7.839 13.511 9.073 1.00 0.00 LIG
13330ATOM 6931 C8 LIG 1 2.769 17.235 6.253 1.00 0.00 LIG
13331ATOM 6932 C9 LIG 1 7.610 14.685 8.133 1.00 0.00 LIG
13332ATOM 6933 C10 LIG 1 1.559 17.955 5.701 1.00 0.00 LIG
13333ATOM 6934 C11 LIG 1 8.440 14.574 6.867 1.00 0.00 LIG
13334ATOM 6935 C12 LIG 1 1.852 19.432 5.599 1.00 0.00 LIG
13335ATOM 6936 C13 LIG 1 8.100 15.675 5.873 1.00 0.00 LIG
13336ATOM 6937 C14 LIG 1 0.682 20.144 4.962 1.00 0.00 LIG
13337ATOM 6938 C15 LIG 1 8.481 17.074 6.340 1.00 0.00 LIG
13338ATOM 6939 C16 LIG 1 0.966 21.627 4.913 1.00 0.00 LIG
13339ATOM 6940 C17 LIG 1 9.973 17.275 6.360 1.00 0.00 LIG
13340ATOM 6941 H LIG 1 4.340 11.621 6.969 1.00 0.00 LIG
13341ATOM 6942 H1 LIG 1 5.417 12.982 6.650 1.00 0.00 LIG
13342ATOM 6943 H2 LIG 1 3.852 12.501 9.231 1.00 0.00 LIG
13343ATOM 6944 H3 LIG 1 4.983 13.817 8.992 1.00 0.00 LIG
13344ATOM 6945 H4 LIG 1 2.515 13.318 7.480 1.00 0.00 LIG
13345ATOM 6946 H5 LIG 1 3.033 13.211 5.797 1.00 0.00 LIG
13346ATOM 6947 H6 LIG 1 5.632 10.845 8.918 1.00 0.00 LIG
13347ATOM 6948 H7 LIG 1 5.956 11.930 10.261 1.00 0.00 LIG
13348ATOM 6949 H8 LIG 1 4.505 15.178 6.103 1.00 0.00 LIG
13349ATOM 6950 H9 LIG 1 3.992 15.323 7.785 1.00 0.00 LIG
13350ATOM 6951 H10 LIG 1 7.233 12.143 7.489 1.00 0.00 LIG
13351ATOM 6952 H11 LIG 1 7.933 11.395 8.905 1.00 0.00 LIG
13352ATOM 6953 H12 LIG 1 1.651 15.618 7.087 1.00 0.00 LIG
13353ATOM 6954 H13 LIG 1 2.102 15.388 5.402 1.00 0.00 LIG
13354ATOM 6955 H14 LIG 1 8.917 13.391 9.204 1.00 0.00 LIG
13355ATOM 6956 H15 LIG 1 7.422 13.744 10.056 1.00 0.00 LIG
13356ATOM 6957 H16 LIG 1 3.626 17.386 5.591 1.00 0.00 LIG
13357ATOM 6958 H17 LIG 1 3.034 17.636 7.235 1.00 0.00 LIG
13358ATOM 6959 H18 LIG 1 7.883 15.601 8.663 1.00 0.00 LIG
13359ATOM 6960 H19 LIG 1 6.556 14.772 7.870 1.00 0.00 LIG
13360ATOM 6961 H20 LIG 1 0.694 17.790 6.350 1.00 0.00 LIG
13361ATOM 6962 H21 LIG 1 1.309 17.555 4.714 1.00 0.00 LIG
13362ATOM 6963 H22 LIG 1 8.254 13.614 6.382 1.00 0.00 LIG
13363ATOM 6964 H23 LIG 1 9.502 14.601 7.122 1.00 0.00 LIG
13364ATOM 6965 H24 LIG 1 2.753 19.593 5.000 1.00 0.00 LIG
13365ATOM 6966 H25 LIG 1 2.042 19.842 6.595 1.00 0.00 LIG
13366ATOM 6967 H26 LIG 1 7.024 15.650 5.682 1.00 0.00 LIG
13367ATOM 6968 H27 LIG 1 8.598 15.460 4.924 1.00 0.00 LIG
13368ATOM 6969 H28 LIG 1 -0.226 19.957 5.540 1.00 0.00 LIG
13369ATOM 6970 H29 LIG 1 0.516 19.762 3.952 1.00 0.00 LIG
13370ATOM 6971 H30 LIG 1 8.079 17.277 7.336 1.00 0.00 LIG
13371ATOM 6972 H31 LIG 1 8.061 17.802 5.641 1.00 0.00 LIG
13372ATOM 6973 H32 LIG 1 1.860 21.824 4.316 1.00 0.00 LIG
13373ATOM 6974 H33 LIG 1 1.132 22.017 5.921 1.00 0.00 LIG
13374ATOM 6975 H34 LIG 1 0.126 22.164 4.468 1.00 0.00 LIG
13375ATOM 6976 H35 LIG 1 11.248 18.653 6.785 1.00 0.00 LIG
13376TER
13377REMARK Energy: -55.3926
13378REMARK SimpleFitness: -55.3926
13379REMARK FullFitness: -1961.3151
13380REMARK InterFull: -35.3633
13381REMARK IntraFull: -38.6288
13382REMARK solvFull: -2229.15
13383REMARK surfFull: 341.827
13384REMARK extraFull: 0.0
13385REMARK deltaGcompsolvpol: -2229.15
13386REMARK deltaGcompsolvnonpol: 341.827
13387REMARK deltaGprotsolvpol: -2238.93
13388REMARK deltaGprotsolvnonpol: 342.183
13389REMARK deltaGligsolvpol: -5.25551
13390REMARK deltaGligsolvnonpol: 8.35151
13391REMARK deltaGvdw: -35.3633
13392REMARK deltaGelec: 0.0
13393REMARK deltaG: -7.2389255
13394REMARK Cluster: 26
13395REMARK ClusterRank: 3
13396ATOM 6921 O LIG 1 10.279 18.505 6.831 1.00 0.00 LIG
13397ATOM 6922 O1 LIG 1 10.812 16.496 5.932 1.00 0.00 LIG
13398ATOM 6923 C LIG 1 4.536 12.668 7.215 1.00 0.00 LIG
13399ATOM 6924 C1 LIG 1 4.770 12.785 8.709 1.00 0.00 LIG
13400ATOM 6925 C2 LIG 1 3.350 13.508 6.800 1.00 0.00 LIG
13401ATOM 6926 C3 LIG 1 5.892 11.877 9.171 1.00 0.00 LIG
13402ATOM 6927 C4 LIG 1 3.679 14.987 6.794 1.00 0.00 LIG
13403ATOM 6928 C5 LIG 1 7.259 12.191 8.579 1.00 0.00 LIG
13404ATOM 6929 C6 LIG 1 2.457 15.763 6.364 1.00 0.00 LIG
13405ATOM 6930 C7 LIG 1 7.839 13.511 9.073 1.00 0.00 LIG
13406ATOM 6931 C8 LIG 1 2.769 17.235 6.253 1.00 0.00 LIG
13407ATOM 6932 C9 LIG 1 7.610 14.685 8.133 1.00 0.00 LIG
13408ATOM 6933 C10 LIG 1 1.559 17.955 5.701 1.00 0.00 LIG
13409ATOM 6934 C11 LIG 1 8.440 14.574 6.867 1.00 0.00 LIG
13410ATOM 6935 C12 LIG 1 1.852 19.432 5.599 1.00 0.00 LIG
13411ATOM 6936 C13 LIG 1 8.100 15.675 5.873 1.00 0.00 LIG
13412ATOM 6937 C14 LIG 1 0.682 20.144 4.962 1.00 0.00 LIG
13413ATOM 6938 C15 LIG 1 8.481 17.074 6.340 1.00 0.00 LIG
13414ATOM 6939 C16 LIG 1 0.966 21.627 4.913 1.00 0.00 LIG
13415ATOM 6940 C17 LIG 1 9.973 17.275 6.360 1.00 0.00 LIG
13416ATOM 6941 H LIG 1 4.340 11.621 6.969 1.00 0.00 LIG
13417ATOM 6942 H1 LIG 1 5.417 12.982 6.650 1.00 0.00 LIG
13418ATOM 6943 H2 LIG 1 3.852 12.501 9.231 1.00 0.00 LIG
13419ATOM 6944 H3 LIG 1 4.983 13.817 8.992 1.00 0.00 LIG
13420ATOM 6945 H4 LIG 1 2.515 13.318 7.480 1.00 0.00 LIG
13421ATOM 6946 H5 LIG 1 3.033 13.211 5.797 1.00 0.00 LIG
13422ATOM 6947 H6 LIG 1 5.632 10.845 8.918 1.00 0.00 LIG
13423ATOM 6948 H7 LIG 1 5.956 11.930 10.261 1.00 0.00 LIG
13424ATOM 6949 H8 LIG 1 4.505 15.178 6.103 1.00 0.00 LIG
13425ATOM 6950 H9 LIG 1 3.992 15.323 7.785 1.00 0.00 LIG
13426ATOM 6951 H10 LIG 1 7.233 12.143 7.489 1.00 0.00 LIG
13427ATOM 6952 H11 LIG 1 7.933 11.395 8.905 1.00 0.00 LIG
13428ATOM 6953 H12 LIG 1 1.651 15.618 7.087 1.00 0.00 LIG
13429ATOM 6954 H13 LIG 1 2.102 15.388 5.402 1.00 0.00 LIG
13430ATOM 6955 H14 LIG 1 8.917 13.391 9.204 1.00 0.00 LIG
13431ATOM 6956 H15 LIG 1 7.422 13.744 10.056 1.00 0.00 LIG
13432ATOM 6957 H16 LIG 1 3.626 17.386 5.591 1.00 0.00 LIG
13433ATOM 6958 H17 LIG 1 3.034 17.636 7.235 1.00 0.00 LIG
13434ATOM 6959 H18 LIG 1 7.883 15.601 8.663 1.00 0.00 LIG
13435ATOM 6960 H19 LIG 1 6.556 14.772 7.870 1.00 0.00 LIG
13436ATOM 6961 H20 LIG 1 0.694 17.790 6.350 1.00 0.00 LIG
13437ATOM 6962 H21 LIG 1 1.309 17.555 4.714 1.00 0.00 LIG
13438ATOM 6963 H22 LIG 1 8.254 13.614 6.382 1.00 0.00 LIG
13439ATOM 6964 H23 LIG 1 9.502 14.601 7.122 1.00 0.00 LIG
13440ATOM 6965 H24 LIG 1 2.753 19.593 5.000 1.00 0.00 LIG
13441ATOM 6966 H25 LIG 1 2.042 19.842 6.595 1.00 0.00 LIG
13442ATOM 6967 H26 LIG 1 7.024 15.650 5.682 1.00 0.00 LIG
13443ATOM 6968 H27 LIG 1 8.598 15.460 4.924 1.00 0.00 LIG
13444ATOM 6969 H28 LIG 1 -0.226 19.957 5.540 1.00 0.00 LIG
13445ATOM 6970 H29 LIG 1 0.516 19.762 3.952 1.00 0.00 LIG
13446ATOM 6971 H30 LIG 1 8.079 17.277 7.336 1.00 0.00 LIG
13447ATOM 6972 H31 LIG 1 8.061 17.802 5.641 1.00 0.00 LIG
13448ATOM 6973 H32 LIG 1 1.860 21.824 4.316 1.00 0.00 LIG
13449ATOM 6974 H33 LIG 1 1.132 22.017 5.921 1.00 0.00 LIG
13450ATOM 6975 H34 LIG 1 0.126 22.164 4.468 1.00 0.00 LIG
13451ATOM 6976 H35 LIG 1 11.248 18.653 6.785 1.00 0.00 LIG
13452TER
13453REMARK Energy: -55.3926
13454REMARK SimpleFitness: -55.3926
13455REMARK FullFitness: -1961.3151
13456REMARK InterFull: -35.3633
13457REMARK IntraFull: -38.6288
13458REMARK solvFull: -2229.15
13459REMARK surfFull: 341.827
13460REMARK extraFull: 0.0
13461REMARK deltaGcompsolvpol: -2229.15
13462REMARK deltaGcompsolvnonpol: 341.827
13463REMARK deltaGprotsolvpol: -2238.93
13464REMARK deltaGprotsolvnonpol: 342.183
13465REMARK deltaGligsolvpol: -5.25551
13466REMARK deltaGligsolvnonpol: 8.35151
13467REMARK deltaGvdw: -35.3633
13468REMARK deltaGelec: 0.0
13469REMARK deltaG: -7.2389255
13470REMARK Cluster: 26
13471REMARK ClusterRank: 4
13472ATOM 6921 O LIG 1 10.279 18.505 6.831 1.00 0.00 LIG
13473ATOM 6922 O1 LIG 1 10.812 16.496 5.932 1.00 0.00 LIG
13474ATOM 6923 C LIG 1 4.536 12.668 7.215 1.00 0.00 LIG
13475ATOM 6924 C1 LIG 1 4.770 12.785 8.709 1.00 0.00 LIG
13476ATOM 6925 C2 LIG 1 3.350 13.508 6.800 1.00 0.00 LIG
13477ATOM 6926 C3 LIG 1 5.892 11.877 9.171 1.00 0.00 LIG
13478ATOM 6927 C4 LIG 1 3.679 14.987 6.794 1.00 0.00 LIG
13479ATOM 6928 C5 LIG 1 7.259 12.191 8.579 1.00 0.00 LIG
13480ATOM 6929 C6 LIG 1 2.457 15.763 6.364 1.00 0.00 LIG
13481ATOM 6930 C7 LIG 1 7.839 13.511 9.073 1.00 0.00 LIG
13482ATOM 6931 C8 LIG 1 2.769 17.235 6.253 1.00 0.00 LIG
13483ATOM 6932 C9 LIG 1 7.610 14.685 8.133 1.00 0.00 LIG
13484ATOM 6933 C10 LIG 1 1.559 17.955 5.701 1.00 0.00 LIG
13485ATOM 6934 C11 LIG 1 8.440 14.574 6.867 1.00 0.00 LIG
13486ATOM 6935 C12 LIG 1 1.852 19.432 5.599 1.00 0.00 LIG
13487ATOM 6936 C13 LIG 1 8.100 15.675 5.873 1.00 0.00 LIG
13488ATOM 6937 C14 LIG 1 0.682 20.144 4.962 1.00 0.00 LIG
13489ATOM 6938 C15 LIG 1 8.481 17.074 6.340 1.00 0.00 LIG
13490ATOM 6939 C16 LIG 1 0.966 21.627 4.913 1.00 0.00 LIG
13491ATOM 6940 C17 LIG 1 9.973 17.275 6.360 1.00 0.00 LIG
13492ATOM 6941 H LIG 1 4.340 11.621 6.969 1.00 0.00 LIG
13493ATOM 6942 H1 LIG 1 5.417 12.982 6.650 1.00 0.00 LIG
13494ATOM 6943 H2 LIG 1 3.852 12.501 9.231 1.00 0.00 LIG
13495ATOM 6944 H3 LIG 1 4.983 13.817 8.992 1.00 0.00 LIG
13496ATOM 6945 H4 LIG 1 2.515 13.318 7.480 1.00 0.00 LIG
13497ATOM 6946 H5 LIG 1 3.033 13.211 5.797 1.00 0.00 LIG
13498ATOM 6947 H6 LIG 1 5.632 10.845 8.918 1.00 0.00 LIG
13499ATOM 6948 H7 LIG 1 5.956 11.930 10.261 1.00 0.00 LIG
13500ATOM 6949 H8 LIG 1 4.505 15.178 6.103 1.00 0.00 LIG
13501ATOM 6950 H9 LIG 1 3.992 15.323 7.785 1.00 0.00 LIG
13502ATOM 6951 H10 LIG 1 7.233 12.143 7.489 1.00 0.00 LIG
13503ATOM 6952 H11 LIG 1 7.933 11.395 8.905 1.00 0.00 LIG
13504ATOM 6953 H12 LIG 1 1.651 15.618 7.087 1.00 0.00 LIG
13505ATOM 6954 H13 LIG 1 2.102 15.388 5.402 1.00 0.00 LIG
13506ATOM 6955 H14 LIG 1 8.917 13.391 9.204 1.00 0.00 LIG
13507ATOM 6956 H15 LIG 1 7.422 13.744 10.056 1.00 0.00 LIG
13508ATOM 6957 H16 LIG 1 3.626 17.386 5.591 1.00 0.00 LIG
13509ATOM 6958 H17 LIG 1 3.034 17.636 7.235 1.00 0.00 LIG
13510ATOM 6959 H18 LIG 1 7.883 15.601 8.663 1.00 0.00 LIG
13511ATOM 6960 H19 LIG 1 6.556 14.772 7.870 1.00 0.00 LIG
13512ATOM 6961 H20 LIG 1 0.694 17.790 6.350 1.00 0.00 LIG
13513ATOM 6962 H21 LIG 1 1.309 17.555 4.714 1.00 0.00 LIG
13514ATOM 6963 H22 LIG 1 8.254 13.614 6.382 1.00 0.00 LIG
13515ATOM 6964 H23 LIG 1 9.502 14.601 7.122 1.00 0.00 LIG
13516ATOM 6965 H24 LIG 1 2.753 19.593 5.000 1.00 0.00 LIG
13517ATOM 6966 H25 LIG 1 2.042 19.842 6.595 1.00 0.00 LIG
13518ATOM 6967 H26 LIG 1 7.024 15.650 5.682 1.00 0.00 LIG
13519ATOM 6968 H27 LIG 1 8.598 15.460 4.924 1.00 0.00 LIG
13520ATOM 6969 H28 LIG 1 -0.226 19.957 5.540 1.00 0.00 LIG
13521ATOM 6970 H29 LIG 1 0.516 19.762 3.952 1.00 0.00 LIG
13522ATOM 6971 H30 LIG 1 8.079 17.277 7.336 1.00 0.00 LIG
13523ATOM 6972 H31 LIG 1 8.061 17.802 5.641 1.00 0.00 LIG
13524ATOM 6973 H32 LIG 1 1.860 21.824 4.316 1.00 0.00 LIG
13525ATOM 6974 H33 LIG 1 1.132 22.017 5.921 1.00 0.00 LIG
13526ATOM 6975 H34 LIG 1 0.126 22.164 4.468 1.00 0.00 LIG
13527ATOM 6976 H35 LIG 1 11.248 18.653 6.785 1.00 0.00 LIG
13528TER
13529REMARK Energy: -54.0345
13530REMARK SimpleFitness: -54.0345
13531REMARK FullFitness: -1960.3267
13532REMARK InterFull: -33.1581
13533REMARK IntraFull: -38.1246
13534REMARK solvFull: -2230.92
13535REMARK surfFull: 341.876
13536REMARK extraFull: 0.0
13537REMARK deltaGcompsolvpol: -2230.92
13538REMARK deltaGcompsolvnonpol: 341.876
13539REMARK deltaGprotsolvpol: -2238.93
13540REMARK deltaGprotsolvnonpol: 342.183
13541REMARK deltaGligsolvpol: -5.3054
13542REMARK deltaGligsolvnonpol: 8.44559
13543REMARK deltaGvdw: -33.1581
13544REMARK deltaGelec: 0.0
13545REMARK deltaG: -7.139849
13546REMARK Cluster: 26
13547REMARK ClusterRank: 5
13548ATOM 6921 O LIG 1 9.455 18.583 7.236 1.00 0.00 LIG
13549ATOM 6922 O1 LIG 1 10.398 17.012 5.895 1.00 0.00 LIG
13550ATOM 6923 C LIG 1 4.562 12.717 7.336 1.00 0.00 LIG
13551ATOM 6924 C1 LIG 1 4.815 12.894 8.822 1.00 0.00 LIG
13552ATOM 6925 C2 LIG 1 3.358 13.523 6.904 1.00 0.00 LIG
13553ATOM 6926 C3 LIG 1 5.968 12.030 9.299 1.00 0.00 LIG
13554ATOM 6927 C4 LIG 1 3.682 14.998 6.793 1.00 0.00 LIG
13555ATOM 6928 C5 LIG 1 7.319 12.346 8.672 1.00 0.00 LIG
13556ATOM 6929 C6 LIG 1 2.429 15.745 6.403 1.00 0.00 LIG
13557ATOM 6930 C7 LIG 1 7.877 13.701 9.089 1.00 0.00 LIG
13558ATOM 6931 C8 LIG 1 2.716 17.216 6.246 1.00 0.00 LIG
13559ATOM 6932 C9 LIG 1 7.594 14.819 8.099 1.00 0.00 LIG
13560ATOM 6933 C10 LIG 1 1.494 17.909 5.687 1.00 0.00 LIG
13561ATOM 6934 C11 LIG 1 8.375 14.660 6.807 1.00 0.00 LIG
13562ATOM 6935 C12 LIG 1 1.772 19.389 5.598 1.00 0.00 LIG
13563ATOM 6936 C13 LIG 1 7.903 15.637 5.740 1.00 0.00 LIG
13564ATOM 6937 C14 LIG 1 0.664 20.089 4.849 1.00 0.00 LIG
13565ATOM 6938 C15 LIG 1 7.987 17.100 6.151 1.00 0.00 LIG
13566ATOM 6939 C16 LIG 1 0.966 21.567 4.812 1.00 0.00 LIG
13567ATOM 6940 C17 LIG 1 9.410 17.508 6.414 1.00 0.00 LIG
13568ATOM 6941 H LIG 1 4.380 11.659 7.132 1.00 0.00 LIG
13569ATOM 6942 H1 LIG 1 5.430 13.021 6.748 1.00 0.00 LIG
13570ATOM 6943 H2 LIG 1 3.913 12.606 9.370 1.00 0.00 LIG
13571ATOM 6944 H3 LIG 1 5.005 13.940 9.065 1.00 0.00 LIG
13572ATOM 6945 H4 LIG 1 2.543 13.375 7.616 1.00 0.00 LIG
13573ATOM 6946 H5 LIG 1 3.016 13.163 5.929 1.00 0.00 LIG
13574ATOM 6947 H6 LIG 1 5.726 10.985 9.089 1.00 0.00 LIG
13575ATOM 6948 H7 LIG 1 6.050 12.123 10.385 1.00 0.00 LIG
13576ATOM 6949 H8 LIG 1 4.460 15.153 6.040 1.00 0.00 LIG
13577ATOM 6950 H9 LIG 1 4.057 15.391 7.741 1.00 0.00 LIG
13578ATOM 6951 H10 LIG 1 7.276 12.242 7.588 1.00 0.00 LIG
13579ATOM 6952 H11 LIG 1 8.018 11.582 9.025 1.00 0.00 LIG
13580ATOM 6953 H12 LIG 1 1.664 15.607 7.169 1.00 0.00 LIG
13581ATOM 6954 H13 LIG 1 2.032 15.339 5.471 1.00 0.00 LIG
13582ATOM 6955 H14 LIG 1 8.961 13.616 9.199 1.00 0.00 LIG
13583ATOM 6956 H15 LIG 1 7.474 13.972 10.069 1.00 0.00 LIG
13584ATOM 6957 H16 LIG 1 3.563 17.362 5.570 1.00 0.00 LIG
13585ATOM 6958 H17 LIG 1 2.985 17.647 7.215 1.00 0.00 LIG
13586ATOM 6959 H18 LIG 1 7.871 15.766 8.571 1.00 0.00 LIG
13587ATOM 6960 H19 LIG 1 6.529 14.877 7.874 1.00 0.00 LIG
13588ATOM 6961 H20 LIG 1 0.627 17.727 6.327 1.00 0.00 LIG
13589ATOM 6962 H21 LIG 1 1.261 17.510 4.696 1.00 0.00 LIG
13590ATOM 6963 H22 LIG 1 8.261 13.649 6.410 1.00 0.00 LIG
13591ATOM 6964 H23 LIG 1 9.441 14.798 7.006 1.00 0.00 LIG
13592ATOM 6965 H24 LIG 1 2.723 19.556 5.086 1.00 0.00 LIG
13593ATOM 6966 H25 LIG 1 1.867 19.807 6.603 1.00 0.00 LIG
13594ATOM 6967 H26 LIG 1 6.864 15.405 5.489 1.00 0.00 LIG
13595ATOM 6968 H27 LIG 1 8.494 15.478 4.836 1.00 0.00 LIG
13596ATOM 6969 H28 LIG 1 -0.297 19.911 5.340 1.00 0.00 LIG
13597ATOM 6970 H29 LIG 1 0.599 19.696 3.830 1.00 0.00 LIG
13598ATOM 6971 H30 LIG 1 7.380 17.281 7.042 1.00 0.00 LIG
13599ATOM 6972 H31 LIG 1 7.606 17.733 5.345 1.00 0.00 LIG
13600ATOM 6973 H32 LIG 1 1.938 21.745 4.345 1.00 0.00 LIG
13601ATOM 6974 H33 LIG 1 0.993 21.975 5.826 1.00 0.00 LIG
13602ATOM 6975 H34 LIG 1 0.205 22.105 4.244 1.00 0.00 LIG
13603ATOM 6976 H35 LIG 1 10.381 18.877 7.362 1.00 0.00 LIG
13604TER
13605REMARK Energy: -54.0345
13606REMARK SimpleFitness: -54.0345
13607REMARK FullFitness: -1960.3267
13608REMARK InterFull: -33.1581
13609REMARK IntraFull: -38.1246
13610REMARK solvFull: -2230.92
13611REMARK surfFull: 341.876
13612REMARK extraFull: 0.0
13613REMARK deltaGcompsolvpol: -2230.92
13614REMARK deltaGcompsolvnonpol: 341.876
13615REMARK deltaGprotsolvpol: -2238.93
13616REMARK deltaGprotsolvnonpol: 342.183
13617REMARK deltaGligsolvpol: -5.3054
13618REMARK deltaGligsolvnonpol: 8.44559
13619REMARK deltaGvdw: -33.1581
13620REMARK deltaGelec: 0.0
13621REMARK deltaG: -7.139849
13622REMARK Cluster: 26
13623REMARK ClusterRank: 6
13624ATOM 6921 O LIG 1 9.455 18.583 7.236 1.00 0.00 LIG
13625ATOM 6922 O1 LIG 1 10.398 17.012 5.895 1.00 0.00 LIG
13626ATOM 6923 C LIG 1 4.562 12.717 7.336 1.00 0.00 LIG
13627ATOM 6924 C1 LIG 1 4.815 12.894 8.822 1.00 0.00 LIG
13628ATOM 6925 C2 LIG 1 3.358 13.523 6.904 1.00 0.00 LIG
13629ATOM 6926 C3 LIG 1 5.968 12.030 9.299 1.00 0.00 LIG
13630ATOM 6927 C4 LIG 1 3.682 14.998 6.793 1.00 0.00 LIG
13631ATOM 6928 C5 LIG 1 7.319 12.346 8.672 1.00 0.00 LIG
13632ATOM 6929 C6 LIG 1 2.429 15.745 6.403 1.00 0.00 LIG
13633ATOM 6930 C7 LIG 1 7.877 13.701 9.089 1.00 0.00 LIG
13634ATOM 6931 C8 LIG 1 2.716 17.216 6.246 1.00 0.00 LIG
13635ATOM 6932 C9 LIG 1 7.594 14.819 8.099 1.00 0.00 LIG
13636ATOM 6933 C10 LIG 1 1.494 17.909 5.687 1.00 0.00 LIG
13637ATOM 6934 C11 LIG 1 8.375 14.660 6.807 1.00 0.00 LIG
13638ATOM 6935 C12 LIG 1 1.772 19.389 5.598 1.00 0.00 LIG
13639ATOM 6936 C13 LIG 1 7.903 15.637 5.740 1.00 0.00 LIG
13640ATOM 6937 C14 LIG 1 0.664 20.089 4.849 1.00 0.00 LIG
13641ATOM 6938 C15 LIG 1 7.987 17.100 6.151 1.00 0.00 LIG
13642ATOM 6939 C16 LIG 1 0.966 21.567 4.812 1.00 0.00 LIG
13643ATOM 6940 C17 LIG 1 9.410 17.508 6.414 1.00 0.00 LIG
13644ATOM 6941 H LIG 1 4.380 11.659 7.132 1.00 0.00 LIG
13645ATOM 6942 H1 LIG 1 5.430 13.021 6.748 1.00 0.00 LIG
13646ATOM 6943 H2 LIG 1 3.913 12.606 9.370 1.00 0.00 LIG
13647ATOM 6944 H3 LIG 1 5.005 13.940 9.065 1.00 0.00 LIG
13648ATOM 6945 H4 LIG 1 2.543 13.375 7.616 1.00 0.00 LIG
13649ATOM 6946 H5 LIG 1 3.016 13.163 5.929 1.00 0.00 LIG
13650ATOM 6947 H6 LIG 1 5.726 10.985 9.089 1.00 0.00 LIG
13651ATOM 6948 H7 LIG 1 6.050 12.123 10.385 1.00 0.00 LIG
13652ATOM 6949 H8 LIG 1 4.460 15.153 6.040 1.00 0.00 LIG
13653ATOM 6950 H9 LIG 1 4.057 15.391 7.741 1.00 0.00 LIG
13654ATOM 6951 H10 LIG 1 7.276 12.242 7.588 1.00 0.00 LIG
13655ATOM 6952 H11 LIG 1 8.018 11.582 9.025 1.00 0.00 LIG
13656ATOM 6953 H12 LIG 1 1.664 15.607 7.169 1.00 0.00 LIG
13657ATOM 6954 H13 LIG 1 2.032 15.339 5.471 1.00 0.00 LIG
13658ATOM 6955 H14 LIG 1 8.961 13.616 9.199 1.00 0.00 LIG
13659ATOM 6956 H15 LIG 1 7.474 13.972 10.069 1.00 0.00 LIG
13660ATOM 6957 H16 LIG 1 3.563 17.362 5.570 1.00 0.00 LIG
13661ATOM 6958 H17 LIG 1 2.985 17.647 7.215 1.00 0.00 LIG
13662ATOM 6959 H18 LIG 1 7.871 15.766 8.571 1.00 0.00 LIG
13663ATOM 6960 H19 LIG 1 6.529 14.877 7.874 1.00 0.00 LIG
13664ATOM 6961 H20 LIG 1 0.627 17.727 6.327 1.00 0.00 LIG
13665ATOM 6962 H21 LIG 1 1.261 17.510 4.696 1.00 0.00 LIG
13666ATOM 6963 H22 LIG 1 8.261 13.649 6.410 1.00 0.00 LIG
13667ATOM 6964 H23 LIG 1 9.441 14.798 7.006 1.00 0.00 LIG
13668ATOM 6965 H24 LIG 1 2.723 19.556 5.086 1.00 0.00 LIG
13669ATOM 6966 H25 LIG 1 1.867 19.807 6.603 1.00 0.00 LIG
13670ATOM 6967 H26 LIG 1 6.864 15.405 5.489 1.00 0.00 LIG
13671ATOM 6968 H27 LIG 1 8.494 15.478 4.836 1.00 0.00 LIG
13672ATOM 6969 H28 LIG 1 -0.297 19.911 5.340 1.00 0.00 LIG
13673ATOM 6970 H29 LIG 1 0.599 19.696 3.830 1.00 0.00 LIG
13674ATOM 6971 H30 LIG 1 7.380 17.281 7.042 1.00 0.00 LIG
13675ATOM 6972 H31 LIG 1 7.606 17.733 5.345 1.00 0.00 LIG
13676ATOM 6973 H32 LIG 1 1.938 21.745 4.345 1.00 0.00 LIG
13677ATOM 6974 H33 LIG 1 0.993 21.975 5.826 1.00 0.00 LIG
13678ATOM 6975 H34 LIG 1 0.205 22.105 4.244 1.00 0.00 LIG
13679ATOM 6976 H35 LIG 1 10.381 18.877 7.362 1.00 0.00 LIG
13680TER
13681REMARK Energy: -54.0345
13682REMARK SimpleFitness: -54.0345
13683REMARK FullFitness: -1960.3267
13684REMARK InterFull: -33.1581
13685REMARK IntraFull: -38.1246
13686REMARK solvFull: -2230.92
13687REMARK surfFull: 341.876
13688REMARK extraFull: 0.0
13689REMARK deltaGcompsolvpol: -2230.92
13690REMARK deltaGcompsolvnonpol: 341.876
13691REMARK deltaGprotsolvpol: -2238.93
13692REMARK deltaGprotsolvnonpol: 342.183
13693REMARK deltaGligsolvpol: -5.3054
13694REMARK deltaGligsolvnonpol: 8.44559
13695REMARK deltaGvdw: -33.1581
13696REMARK deltaGelec: 0.0
13697REMARK deltaG: -7.139849
13698REMARK Cluster: 26
13699REMARK ClusterRank: 7
13700ATOM 6921 O LIG 1 9.455 18.583 7.236 1.00 0.00 LIG
13701ATOM 6922 O1 LIG 1 10.398 17.012 5.895 1.00 0.00 LIG
13702ATOM 6923 C LIG 1 4.562 12.717 7.336 1.00 0.00 LIG
13703ATOM 6924 C1 LIG 1 4.815 12.894 8.822 1.00 0.00 LIG
13704ATOM 6925 C2 LIG 1 3.358 13.523 6.904 1.00 0.00 LIG
13705ATOM 6926 C3 LIG 1 5.968 12.030 9.299 1.00 0.00 LIG
13706ATOM 6927 C4 LIG 1 3.682 14.998 6.793 1.00 0.00 LIG
13707ATOM 6928 C5 LIG 1 7.319 12.346 8.672 1.00 0.00 LIG
13708ATOM 6929 C6 LIG 1 2.429 15.745 6.403 1.00 0.00 LIG
13709ATOM 6930 C7 LIG 1 7.877 13.701 9.089 1.00 0.00 LIG
13710ATOM 6931 C8 LIG 1 2.716 17.216 6.246 1.00 0.00 LIG
13711ATOM 6932 C9 LIG 1 7.594 14.819 8.099 1.00 0.00 LIG
13712ATOM 6933 C10 LIG 1 1.494 17.909 5.687 1.00 0.00 LIG
13713ATOM 6934 C11 LIG 1 8.375 14.660 6.807 1.00 0.00 LIG
13714ATOM 6935 C12 LIG 1 1.772 19.389 5.598 1.00 0.00 LIG
13715ATOM 6936 C13 LIG 1 7.903 15.637 5.740 1.00 0.00 LIG
13716ATOM 6937 C14 LIG 1 0.664 20.089 4.849 1.00 0.00 LIG
13717ATOM 6938 C15 LIG 1 7.987 17.100 6.151 1.00 0.00 LIG
13718ATOM 6939 C16 LIG 1 0.966 21.567 4.812 1.00 0.00 LIG
13719ATOM 6940 C17 LIG 1 9.410 17.508 6.414 1.00 0.00 LIG
13720ATOM 6941 H LIG 1 4.380 11.659 7.132 1.00 0.00 LIG
13721ATOM 6942 H1 LIG 1 5.430 13.021 6.748 1.00 0.00 LIG
13722ATOM 6943 H2 LIG 1 3.913 12.606 9.370 1.00 0.00 LIG
13723ATOM 6944 H3 LIG 1 5.005 13.940 9.065 1.00 0.00 LIG
13724ATOM 6945 H4 LIG 1 2.543 13.375 7.616 1.00 0.00 LIG
13725ATOM 6946 H5 LIG 1 3.016 13.163 5.929 1.00 0.00 LIG
13726ATOM 6947 H6 LIG 1 5.726 10.985 9.089 1.00 0.00 LIG
13727ATOM 6948 H7 LIG 1 6.050 12.123 10.385 1.00 0.00 LIG
13728ATOM 6949 H8 LIG 1 4.460 15.153 6.040 1.00 0.00 LIG
13729ATOM 6950 H9 LIG 1 4.057 15.391 7.741 1.00 0.00 LIG
13730ATOM 6951 H10 LIG 1 7.276 12.242 7.588 1.00 0.00 LIG
13731ATOM 6952 H11 LIG 1 8.018 11.582 9.025 1.00 0.00 LIG
13732ATOM 6953 H12 LIG 1 1.664 15.607 7.169 1.00 0.00 LIG
13733ATOM 6954 H13 LIG 1 2.032 15.339 5.471 1.00 0.00 LIG
13734ATOM 6955 H14 LIG 1 8.961 13.616 9.199 1.00 0.00 LIG
13735ATOM 6956 H15 LIG 1 7.474 13.972 10.069 1.00 0.00 LIG
13736ATOM 6957 H16 LIG 1 3.563 17.362 5.570 1.00 0.00 LIG
13737ATOM 6958 H17 LIG 1 2.985 17.647 7.215 1.00 0.00 LIG
13738ATOM 6959 H18 LIG 1 7.871 15.766 8.571 1.00 0.00 LIG
13739ATOM 6960 H19 LIG 1 6.529 14.877 7.874 1.00 0.00 LIG
13740ATOM 6961 H20 LIG 1 0.627 17.727 6.327 1.00 0.00 LIG
13741ATOM 6962 H21 LIG 1 1.261 17.510 4.696 1.00 0.00 LIG
13742ATOM 6963 H22 LIG 1 8.261 13.649 6.410 1.00 0.00 LIG
13743ATOM 6964 H23 LIG 1 9.441 14.798 7.006 1.00 0.00 LIG
13744ATOM 6965 H24 LIG 1 2.723 19.556 5.086 1.00 0.00 LIG
13745ATOM 6966 H25 LIG 1 1.867 19.807 6.603 1.00 0.00 LIG
13746ATOM 6967 H26 LIG 1 6.864 15.405 5.489 1.00 0.00 LIG
13747ATOM 6968 H27 LIG 1 8.494 15.478 4.836 1.00 0.00 LIG
13748ATOM 6969 H28 LIG 1 -0.297 19.911 5.340 1.00 0.00 LIG
13749ATOM 6970 H29 LIG 1 0.599 19.696 3.830 1.00 0.00 LIG
13750ATOM 6971 H30 LIG 1 7.380 17.281 7.042 1.00 0.00 LIG
13751ATOM 6972 H31 LIG 1 7.606 17.733 5.345 1.00 0.00 LIG
13752ATOM 6973 H32 LIG 1 1.938 21.745 4.345 1.00 0.00 LIG
13753ATOM 6974 H33 LIG 1 0.993 21.975 5.826 1.00 0.00 LIG
13754ATOM 6975 H34 LIG 1 0.205 22.105 4.244 1.00 0.00 LIG
13755ATOM 6976 H35 LIG 1 10.381 18.877 7.362 1.00 0.00 LIG
13756TER
13757REMARK Energy: -52.9871
13758REMARK SimpleFitness: -52.9871
13759REMARK FullFitness: -1960.7639
13760REMARK InterFull: -31.5426
13761REMARK IntraFull: -34.9862
13762REMARK solvFull: -2234.56
13763REMARK surfFull: 340.325
13764REMARK extraFull: 0.0
13765REMARK deltaGcompsolvpol: -2234.56
13766REMARK deltaGcompsolvnonpol: 340.325
13767REMARK deltaGprotsolvpol: -2238.93
13768REMARK deltaGprotsolvnonpol: 342.183
13769REMARK deltaGligsolvpol: -5.23747
13770REMARK deltaGligsolvnonpol: 7.82526
13771REMARK deltaGvdw: -31.5426
13772REMARK deltaGelec: 0.0
13773REMARK deltaG: -7.301997
13774REMARK Cluster: 27
13775REMARK ClusterRank: 0
13776ATOM 6921 O LIG 1 -0.227 5.799 -3.086 1.00 0.00 LIG
13777ATOM 6922 O1 LIG 1 -1.564 4.184 -2.224 1.00 0.00 LIG
13778ATOM 6923 C LIG 1 -9.718 3.164 -7.360 1.00 0.00 LIG
13779ATOM 6924 C1 LIG 1 -9.167 3.746 -6.072 1.00 0.00 LIG
13780ATOM 6925 C2 LIG 1 -10.492 4.208 -8.139 1.00 0.00 LIG
13781ATOM 6926 C3 LIG 1 -8.259 2.768 -5.356 1.00 0.00 LIG
13782ATOM 6927 C4 LIG 1 -11.762 4.615 -7.418 1.00 0.00 LIG
13783ATOM 6928 C5 LIG 1 -6.988 2.522 -6.150 1.00 0.00 LIG
13784ATOM 6929 C6 LIG 1 -12.634 5.487 -8.296 1.00 0.00 LIG
13785ATOM 6930 C7 LIG 1 -5.776 2.443 -5.246 1.00 0.00 LIG
13786ATOM 6931 C8 LIG 1 -12.018 6.853 -8.511 1.00 0.00 LIG
13787ATOM 6932 C9 LIG 1 -5.428 3.829 -4.747 1.00 0.00 LIG
13788ATOM 6933 C10 LIG 1 -12.978 7.706 -9.304 1.00 0.00 LIG
13789ATOM 6934 C11 LIG 1 -4.090 3.853 -4.040 1.00 0.00 LIG
13790ATOM 6935 C12 LIG 1 -12.437 9.115 -9.411 1.00 0.00 LIG
13791ATOM 6936 C13 LIG 1 -3.838 5.228 -3.457 1.00 0.00 LIG
13792ATOM 6937 C14 LIG 1 -13.266 9.971 -10.348 1.00 0.00 LIG
13793ATOM 6938 C15 LIG 1 -2.462 5.750 -3.838 1.00 0.00 LIG
13794ATOM 6939 C16 LIG 1 -14.700 10.094 -9.880 1.00 0.00 LIG
13795ATOM 6940 C17 LIG 1 -1.407 5.149 -2.955 1.00 0.00 LIG
13796ATOM 6941 H LIG 1 -10.363 2.310 -7.132 1.00 0.00 LIG
13797ATOM 6942 H1 LIG 1 -8.906 2.799 -7.992 1.00 0.00 LIG
13798ATOM 6943 H2 LIG 1 -9.988 4.009 -5.401 1.00 0.00 LIG
13799ATOM 6944 H3 LIG 1 -8.615 4.665 -6.288 1.00 0.00 LIG
13800ATOM 6945 H4 LIG 1 -10.753 3.799 -9.119 1.00 0.00 LIG
13801ATOM 6946 H5 LIG 1 -9.853 5.078 -8.308 1.00 0.00 LIG
13802ATOM 6947 H6 LIG 1 -8.781 1.820 -5.204 1.00 0.00 LIG
13803ATOM 6948 H7 LIG 1 -8.032 3.165 -4.364 1.00 0.00 LIG
13804ATOM 6949 H8 LIG 1 -11.529 5.150 -6.494 1.00 0.00 LIG
13805ATOM 6950 H9 LIG 1 -12.321 3.715 -7.145 1.00 0.00 LIG
13806ATOM 6951 H10 LIG 1 -6.833 3.321 -6.880 1.00 0.00 LIG
13807ATOM 6952 H11 LIG 1 -7.090 1.587 -6.706 1.00 0.00 LIG
13808ATOM 6953 H12 LIG 1 -13.610 5.609 -7.818 1.00 0.00 LIG
13809ATOM 6954 H13 LIG 1 -12.802 4.999 -9.260 1.00 0.00 LIG
13810ATOM 6955 H14 LIG 1 -4.936 2.035 -5.807 1.00 0.00 LIG
13811ATOM 6956 H15 LIG 1 -5.965 1.766 -4.410 1.00 0.00 LIG
13812ATOM 6957 H16 LIG 1 -11.070 6.776 -9.049 1.00 0.00 LIG
13813ATOM 6958 H17 LIG 1 -11.810 7.323 -7.546 1.00 0.00 LIG
13814ATOM 6959 H18 LIG 1 -6.206 4.206 -4.083 1.00 0.00 LIG
13815ATOM 6960 H19 LIG 1 -5.408 4.515 -5.587 1.00 0.00 LIG
13816ATOM 6961 H20 LIG 1 -13.952 7.705 -8.807 1.00 0.00 LIG
13817ATOM 6962 H21 LIG 1 -13.115 7.279 -10.301 1.00 0.00 LIG
13818ATOM 6963 H22 LIG 1 -3.298 3.596 -4.730 1.00 0.00 LIG
13819ATOM 6964 H23 LIG 1 -4.055 3.096 -3.256 1.00 0.00 LIG
13820ATOM 6965 H24 LIG 1 -11.408 9.080 -9.777 1.00 0.00 LIG
13821ATOM 6966 H25 LIG 1 -12.413 9.572 -8.418 1.00 0.00 LIG
13822ATOM 6967 H26 LIG 1 -3.960 5.201 -2.373 1.00 0.00 LIG
13823ATOM 6968 H27 LIG 1 -4.597 5.915 -3.829 1.00 0.00 LIG
13824ATOM 6969 H28 LIG 1 -13.246 9.546 -11.355 1.00 0.00 LIG
13825ATOM 6970 H29 LIG 1 -12.820 10.968 -10.402 1.00 0.00 LIG
13826ATOM 6971 H30 LIG 1 -2.446 6.834 -3.697 1.00 0.00 LIG
13827ATOM 6972 H31 LIG 1 -2.237 5.525 -4.883 1.00 0.00 LIG
13828ATOM 6973 H32 LIG 1 -14.737 10.395 -8.830 1.00 0.00 LIG
13829ATOM 6974 H33 LIG 1 -15.234 9.146 -9.986 1.00 0.00 LIG
13830ATOM 6975 H34 LIG 1 -15.226 10.844 -10.476 1.00 0.00 LIG
13831ATOM 6976 H35 LIG 1 0.444 5.388 -2.500 1.00 0.00 LIG
13832TER
13833REMARK Energy: -53.0042
13834REMARK SimpleFitness: -53.0042
13835REMARK FullFitness: -1960.7352
13836REMARK InterFull: -31.5056
13837REMARK IntraFull: -35.0757
13838REMARK solvFull: -2234.46
13839REMARK surfFull: 340.306
13840REMARK extraFull: 0.0
13841REMARK deltaGcompsolvpol: -2234.46
13842REMARK deltaGcompsolvnonpol: 340.306
13843REMARK deltaGprotsolvpol: -2238.93
13844REMARK deltaGprotsolvnonpol: 342.183
13845REMARK deltaGligsolvpol: -5.23894
13846REMARK deltaGligsolvnonpol: 7.82751
13847REMARK deltaGvdw: -31.5056
13848REMARK deltaGelec: 0.0
13849REMARK deltaG: -7.2942924
13850REMARK Cluster: 27
13851REMARK ClusterRank: 1
13852ATOM 6921 O LIG 1 -0.238 5.788 -3.069 1.00 0.00 LIG
13853ATOM 6922 O1 LIG 1 -1.576 4.167 -2.221 1.00 0.00 LIG
13854ATOM 6923 C LIG 1 -9.737 3.093 -7.362 1.00 0.00 LIG
13855ATOM 6924 C1 LIG 1 -9.183 3.698 -6.086 1.00 0.00 LIG
13856ATOM 6925 C2 LIG 1 -10.514 4.124 -8.155 1.00 0.00 LIG
13857ATOM 6926 C3 LIG 1 -8.260 2.740 -5.363 1.00 0.00 LIG
13858ATOM 6927 C4 LIG 1 -11.787 4.535 -7.439 1.00 0.00 LIG
13859ATOM 6928 C5 LIG 1 -6.988 2.503 -6.158 1.00 0.00 LIG
13860ATOM 6929 C6 LIG 1 -12.645 5.418 -8.319 1.00 0.00 LIG
13861ATOM 6930 C7 LIG 1 -5.777 2.422 -5.253 1.00 0.00 LIG
13862ATOM 6931 C8 LIG 1 -12.020 6.784 -8.509 1.00 0.00 LIG
13863ATOM 6932 C9 LIG 1 -5.430 3.809 -4.754 1.00 0.00 LIG
13864ATOM 6933 C10 LIG 1 -12.964 7.652 -9.305 1.00 0.00 LIG
13865ATOM 6934 C11 LIG 1 -4.094 3.836 -4.044 1.00 0.00 LIG
13866ATOM 6935 C12 LIG 1 -12.403 9.054 -9.401 1.00 0.00 LIG
13867ATOM 6936 C13 LIG 1 -3.846 5.213 -3.462 1.00 0.00 LIG
13868ATOM 6937 C14 LIG 1 -13.212 9.923 -10.342 1.00 0.00 LIG
13869ATOM 6938 C15 LIG 1 -2.468 5.736 -3.835 1.00 0.00 LIG
13870ATOM 6939 C16 LIG 1 -14.644 10.075 -9.875 1.00 0.00 LIG
13871ATOM 6940 C17 LIG 1 -1.417 5.133 -2.948 1.00 0.00 LIG
13872ATOM 6941 H LIG 1 -10.379 2.242 -7.120 1.00 0.00 LIG
13873ATOM 6942 H1 LIG 1 -8.925 2.719 -7.991 1.00 0.00 LIG
13874ATOM 6943 H2 LIG 1 -10.003 3.961 -5.414 1.00 0.00 LIG
13875ATOM 6944 H3 LIG 1 -8.643 4.620 -6.318 1.00 0.00 LIG
13876ATOM 6945 H4 LIG 1 -10.772 3.702 -9.130 1.00 0.00 LIG
13877ATOM 6946 H5 LIG 1 -9.877 4.994 -8.333 1.00 0.00 LIG
13878ATOM 6947 H6 LIG 1 -8.767 1.786 -5.197 1.00 0.00 LIG
13879ATOM 6948 H7 LIG 1 -8.035 3.152 -4.377 1.00 0.00 LIG
13880ATOM 6949 H8 LIG 1 -11.557 5.064 -6.511 1.00 0.00 LIG
13881ATOM 6950 H9 LIG 1 -12.353 3.637 -7.176 1.00 0.00 LIG
13882ATOM 6951 H10 LIG 1 -6.836 3.307 -6.883 1.00 0.00 LIG
13883ATOM 6952 H11 LIG 1 -7.087 1.571 -6.720 1.00 0.00 LIG
13884ATOM 6953 H12 LIG 1 -13.627 5.538 -7.853 1.00 0.00 LIG
13885ATOM 6954 H13 LIG 1 -12.802 4.942 -9.291 1.00 0.00 LIG
13886ATOM 6955 H14 LIG 1 -4.936 2.015 -5.815 1.00 0.00 LIG
13887ATOM 6956 H15 LIG 1 -5.967 1.745 -4.418 1.00 0.00 LIG
13888ATOM 6957 H16 LIG 1 -11.065 6.709 -9.035 1.00 0.00 LIG
13889ATOM 6958 H17 LIG 1 -11.824 7.241 -7.535 1.00 0.00 LIG
13890ATOM 6959 H18 LIG 1 -6.209 4.184 -4.092 1.00 0.00 LIG
13891ATOM 6960 H19 LIG 1 -5.409 4.495 -5.595 1.00 0.00 LIG
13892ATOM 6961 H20 LIG 1 -13.941 7.662 -8.815 1.00 0.00 LIG
13893ATOM 6962 H21 LIG 1 -13.099 7.231 -10.305 1.00 0.00 LIG
13894ATOM 6963 H22 LIG 1 -3.299 3.580 -4.731 1.00 0.00 LIG
13895ATOM 6964 H23 LIG 1 -4.060 3.080 -3.258 1.00 0.00 LIG
13896ATOM 6965 H24 LIG 1 -11.371 9.005 -9.760 1.00 0.00 LIG
13897ATOM 6966 H25 LIG 1 -12.379 9.507 -8.407 1.00 0.00 LIG
13898ATOM 6967 H26 LIG 1 -3.976 5.190 -2.379 1.00 0.00 LIG
13899ATOM 6968 H27 LIG 1 -4.602 5.899 -3.842 1.00 0.00 LIG
13900ATOM 6969 H28 LIG 1 -13.200 9.495 -11.348 1.00 0.00 LIG
13901ATOM 6970 H29 LIG 1 -12.747 10.911 -10.398 1.00 0.00 LIG
13902ATOM 6971 H30 LIG 1 -2.453 6.819 -3.693 1.00 0.00 LIG
13903ATOM 6972 H31 LIG 1 -2.237 5.512 -4.880 1.00 0.00 LIG
13904ATOM 6973 H32 LIG 1 -14.674 10.382 -8.827 1.00 0.00 LIG
13905ATOM 6974 H33 LIG 1 -15.195 9.137 -9.976 1.00 0.00 LIG
13906ATOM 6975 H34 LIG 1 -15.156 10.832 -10.475 1.00 0.00 LIG
13907ATOM 6976 H35 LIG 1 0.430 5.377 -2.479 1.00 0.00 LIG
13908TER
13909REMARK Energy: -53.0042
13910REMARK SimpleFitness: -53.0042
13911REMARK FullFitness: -1960.7352
13912REMARK InterFull: -31.5056
13913REMARK IntraFull: -35.0757
13914REMARK solvFull: -2234.46
13915REMARK surfFull: 340.306
13916REMARK extraFull: 0.0
13917REMARK deltaGcompsolvpol: -2234.46
13918REMARK deltaGcompsolvnonpol: 340.306
13919REMARK deltaGprotsolvpol: -2238.93
13920REMARK deltaGprotsolvnonpol: 342.183
13921REMARK deltaGligsolvpol: -5.23894
13922REMARK deltaGligsolvnonpol: 7.82751
13923REMARK deltaGvdw: -31.5056
13924REMARK deltaGelec: 0.0
13925REMARK deltaG: -7.2942924
13926REMARK Cluster: 27
13927REMARK ClusterRank: 2
13928ATOM 6921 O LIG 1 -0.238 5.788 -3.069 1.00 0.00 LIG
13929ATOM 6922 O1 LIG 1 -1.576 4.167 -2.221 1.00 0.00 LIG
13930ATOM 6923 C LIG 1 -9.737 3.093 -7.362 1.00 0.00 LIG
13931ATOM 6924 C1 LIG 1 -9.183 3.698 -6.086 1.00 0.00 LIG
13932ATOM 6925 C2 LIG 1 -10.514 4.124 -8.155 1.00 0.00 LIG
13933ATOM 6926 C3 LIG 1 -8.260 2.740 -5.363 1.00 0.00 LIG
13934ATOM 6927 C4 LIG 1 -11.787 4.535 -7.439 1.00 0.00 LIG
13935ATOM 6928 C5 LIG 1 -6.988 2.503 -6.158 1.00 0.00 LIG
13936ATOM 6929 C6 LIG 1 -12.645 5.418 -8.319 1.00 0.00 LIG
13937ATOM 6930 C7 LIG 1 -5.777 2.422 -5.253 1.00 0.00 LIG
13938ATOM 6931 C8 LIG 1 -12.020 6.784 -8.509 1.00 0.00 LIG
13939ATOM 6932 C9 LIG 1 -5.430 3.809 -4.754 1.00 0.00 LIG
13940ATOM 6933 C10 LIG 1 -12.964 7.652 -9.305 1.00 0.00 LIG
13941ATOM 6934 C11 LIG 1 -4.094 3.836 -4.044 1.00 0.00 LIG
13942ATOM 6935 C12 LIG 1 -12.403 9.054 -9.401 1.00 0.00 LIG
13943ATOM 6936 C13 LIG 1 -3.846 5.213 -3.462 1.00 0.00 LIG
13944ATOM 6937 C14 LIG 1 -13.212 9.923 -10.342 1.00 0.00 LIG
13945ATOM 6938 C15 LIG 1 -2.468 5.736 -3.835 1.00 0.00 LIG
13946ATOM 6939 C16 LIG 1 -14.644 10.075 -9.875 1.00 0.00 LIG
13947ATOM 6940 C17 LIG 1 -1.417 5.133 -2.948 1.00 0.00 LIG
13948ATOM 6941 H LIG 1 -10.379 2.242 -7.120 1.00 0.00 LIG
13949ATOM 6942 H1 LIG 1 -8.925 2.719 -7.991 1.00 0.00 LIG
13950ATOM 6943 H2 LIG 1 -10.003 3.961 -5.414 1.00 0.00 LIG
13951ATOM 6944 H3 LIG 1 -8.643 4.620 -6.318 1.00 0.00 LIG
13952ATOM 6945 H4 LIG 1 -10.772 3.702 -9.130 1.00 0.00 LIG
13953ATOM 6946 H5 LIG 1 -9.877 4.994 -8.333 1.00 0.00 LIG
13954ATOM 6947 H6 LIG 1 -8.767 1.786 -5.197 1.00 0.00 LIG
13955ATOM 6948 H7 LIG 1 -8.035 3.152 -4.377 1.00 0.00 LIG
13956ATOM 6949 H8 LIG 1 -11.557 5.064 -6.511 1.00 0.00 LIG
13957ATOM 6950 H9 LIG 1 -12.353 3.637 -7.176 1.00 0.00 LIG
13958ATOM 6951 H10 LIG 1 -6.836 3.307 -6.883 1.00 0.00 LIG
13959ATOM 6952 H11 LIG 1 -7.087 1.571 -6.720 1.00 0.00 LIG
13960ATOM 6953 H12 LIG 1 -13.627 5.538 -7.853 1.00 0.00 LIG
13961ATOM 6954 H13 LIG 1 -12.802 4.942 -9.291 1.00 0.00 LIG
13962ATOM 6955 H14 LIG 1 -4.936 2.015 -5.815 1.00 0.00 LIG
13963ATOM 6956 H15 LIG 1 -5.967 1.745 -4.418 1.00 0.00 LIG
13964ATOM 6957 H16 LIG 1 -11.065 6.709 -9.035 1.00 0.00 LIG
13965ATOM 6958 H17 LIG 1 -11.824 7.241 -7.535 1.00 0.00 LIG
13966ATOM 6959 H18 LIG 1 -6.209 4.184 -4.092 1.00 0.00 LIG
13967ATOM 6960 H19 LIG 1 -5.409 4.495 -5.595 1.00 0.00 LIG
13968ATOM 6961 H20 LIG 1 -13.941 7.662 -8.815 1.00 0.00 LIG
13969ATOM 6962 H21 LIG 1 -13.099 7.231 -10.305 1.00 0.00 LIG
13970ATOM 6963 H22 LIG 1 -3.299 3.580 -4.731 1.00 0.00 LIG
13971ATOM 6964 H23 LIG 1 -4.060 3.080 -3.258 1.00 0.00 LIG
13972ATOM 6965 H24 LIG 1 -11.371 9.005 -9.760 1.00 0.00 LIG
13973ATOM 6966 H25 LIG 1 -12.379 9.507 -8.407 1.00 0.00 LIG
13974ATOM 6967 H26 LIG 1 -3.976 5.190 -2.379 1.00 0.00 LIG
13975ATOM 6968 H27 LIG 1 -4.602 5.899 -3.842 1.00 0.00 LIG
13976ATOM 6969 H28 LIG 1 -13.200 9.495 -11.348 1.00 0.00 LIG
13977ATOM 6970 H29 LIG 1 -12.747 10.911 -10.398 1.00 0.00 LIG
13978ATOM 6971 H30 LIG 1 -2.453 6.819 -3.693 1.00 0.00 LIG
13979ATOM 6972 H31 LIG 1 -2.237 5.512 -4.880 1.00 0.00 LIG
13980ATOM 6973 H32 LIG 1 -14.674 10.382 -8.827 1.00 0.00 LIG
13981ATOM 6974 H33 LIG 1 -15.195 9.137 -9.976 1.00 0.00 LIG
13982ATOM 6975 H34 LIG 1 -15.156 10.832 -10.475 1.00 0.00 LIG
13983ATOM 6976 H35 LIG 1 0.430 5.377 -2.479 1.00 0.00 LIG
13984TER
13985REMARK Energy: -53.0148
13986REMARK SimpleFitness: -53.0148
13987REMARK FullFitness: -1960.7278
13988REMARK InterFull: -31.3986
13989REMARK IntraFull: -35.0783
13990REMARK solvFull: -2234.55
13991REMARK surfFull: 340.299
13992REMARK extraFull: 0.0
13993REMARK deltaGcompsolvpol: -2234.55
13994REMARK deltaGcompsolvnonpol: 340.299
13995REMARK deltaGprotsolvpol: -2238.93
13996REMARK deltaGprotsolvnonpol: 342.183
13997REMARK deltaGligsolvpol: -5.23623
13998REMARK deltaGligsolvnonpol: 7.83117
13999REMARK deltaGvdw: -31.3986
14000REMARK deltaGelec: 0.0
14001REMARK deltaG: -7.290857
14002REMARK Cluster: 27
14003REMARK ClusterRank: 3
14004ATOM 6921 O LIG 1 -0.218 5.840 -3.119 1.00 0.00 LIG
14005ATOM 6922 O1 LIG 1 -1.538 4.226 -2.229 1.00 0.00 LIG
14006ATOM 6923 C LIG 1 -9.713 3.072 -7.363 1.00 0.00 LIG
14007ATOM 6924 C1 LIG 1 -9.182 3.698 -6.087 1.00 0.00 LIG
14008ATOM 6925 C2 LIG 1 -10.499 4.085 -8.171 1.00 0.00 LIG
14009ATOM 6926 C3 LIG 1 -8.246 2.767 -5.346 1.00 0.00 LIG
14010ATOM 6927 C4 LIG 1 -11.791 4.474 -7.476 1.00 0.00 LIG
14011ATOM 6928 C5 LIG 1 -6.973 2.529 -6.139 1.00 0.00 LIG
14012ATOM 6929 C6 LIG 1 -12.634 5.375 -8.352 1.00 0.00 LIG
14013ATOM 6930 C7 LIG 1 -5.763 2.449 -5.234 1.00 0.00 LIG
14014ATOM 6931 C8 LIG 1 -12.012 6.748 -8.495 1.00 0.00 LIG
14015ATOM 6932 C9 LIG 1 -5.413 3.836 -4.738 1.00 0.00 LIG
14016ATOM 6933 C10 LIG 1 -12.944 7.632 -9.287 1.00 0.00 LIG
14017ATOM 6934 C11 LIG 1 -4.075 3.863 -4.032 1.00 0.00 LIG
14018ATOM 6935 C12 LIG 1 -12.388 9.038 -9.342 1.00 0.00 LIG
14019ATOM 6936 C13 LIG 1 -3.828 5.241 -3.452 1.00 0.00 LIG
14020ATOM 6937 C14 LIG 1 -13.197 9.931 -10.260 1.00 0.00 LIG
14021ATOM 6938 C15 LIG 1 -2.461 5.773 -3.847 1.00 0.00 LIG
14022ATOM 6939 C16 LIG 1 -14.631 10.063 -9.796 1.00 0.00 LIG
14023ATOM 6940 C17 LIG 1 -1.393 5.184 -2.970 1.00 0.00 LIG
14024ATOM 6941 H LIG 1 -10.344 2.213 -7.120 1.00 0.00 LIG
14025ATOM 6942 H1 LIG 1 -8.890 2.709 -7.982 1.00 0.00 LIG
14026ATOM 6943 H2 LIG 1 -10.012 3.954 -5.424 1.00 0.00 LIG
14027ATOM 6944 H3 LIG 1 -8.658 4.628 -6.323 1.00 0.00 LIG
14028ATOM 6945 H4 LIG 1 -10.735 3.656 -9.148 1.00 0.00 LIG
14029ATOM 6946 H5 LIG 1 -9.875 4.966 -8.343 1.00 0.00 LIG
14030ATOM 6947 H6 LIG 1 -8.741 1.811 -5.158 1.00 0.00 LIG
14031ATOM 6948 H7 LIG 1 -8.025 3.204 -4.370 1.00 0.00 LIG
14032ATOM 6949 H8 LIG 1 -11.587 4.981 -6.530 1.00 0.00 LIG
14033ATOM 6950 H9 LIG 1 -12.358 3.567 -7.247 1.00 0.00 LIG
14034ATOM 6951 H10 LIG 1 -6.820 3.333 -6.865 1.00 0.00 LIG
14035ATOM 6952 H11 LIG 1 -7.072 1.596 -6.700 1.00 0.00 LIG
14036ATOM 6953 H12 LIG 1 -13.625 5.481 -7.903 1.00 0.00 LIG
14037ATOM 6954 H13 LIG 1 -12.768 4.923 -9.339 1.00 0.00 LIG
14038ATOM 6955 H14 LIG 1 -4.922 2.039 -5.794 1.00 0.00 LIG
14039ATOM 6956 H15 LIG 1 -5.954 1.774 -4.397 1.00 0.00 LIG
14040ATOM 6957 H16 LIG 1 -11.046 6.691 -9.004 1.00 0.00 LIG
14041ATOM 6958 H17 LIG 1 -11.837 7.182 -7.507 1.00 0.00 LIG
14042ATOM 6959 H18 LIG 1 -6.191 4.216 -4.076 1.00 0.00 LIG
14043ATOM 6960 H19 LIG 1 -5.393 4.519 -5.581 1.00 0.00 LIG
14044ATOM 6961 H20 LIG 1 -13.929 7.626 -8.813 1.00 0.00 LIG
14045ATOM 6962 H21 LIG 1 -13.061 7.234 -10.299 1.00 0.00 LIG
14046ATOM 6963 H22 LIG 1 -3.282 3.607 -4.721 1.00 0.00 LIG
14047ATOM 6964 H23 LIG 1 -4.041 3.108 -3.246 1.00 0.00 LIG
14048ATOM 6965 H24 LIG 1 -11.355 9.002 -9.698 1.00 0.00 LIG
14049ATOM 6966 H25 LIG 1 -12.368 9.463 -8.335 1.00 0.00 LIG
14050ATOM 6967 H26 LIG 1 -3.941 5.214 -2.367 1.00 0.00 LIG
14051ATOM 6968 H27 LIG 1 -4.596 5.922 -3.817 1.00 0.00 LIG
14052ATOM 6969 H28 LIG 1 -13.178 9.533 -11.278 1.00 0.00 LIG
14053ATOM 6970 H29 LIG 1 -12.736 10.923 -10.285 1.00 0.00 LIG
14054ATOM 6971 H30 LIG 1 -2.452 6.858 -3.711 1.00 0.00 LIG
14055ATOM 6972 H31 LIG 1 -2.242 5.545 -4.894 1.00 0.00 LIG
14056ATOM 6973 H32 LIG 1 -14.668 10.345 -8.741 1.00 0.00 LIG
14057ATOM 6974 H33 LIG 1 -15.177 9.124 -9.921 1.00 0.00 LIG
14058ATOM 6975 H34 LIG 1 -15.146 10.830 -10.380 1.00 0.00 LIG
14059ATOM 6976 H35 LIG 1 0.461 5.438 -2.536 1.00 0.00 LIG
14060TER
14061REMARK Energy: -53.0148
14062REMARK SimpleFitness: -53.0148
14063REMARK FullFitness: -1960.7278
14064REMARK InterFull: -31.3986
14065REMARK IntraFull: -35.0783
14066REMARK solvFull: -2234.55
14067REMARK surfFull: 340.299
14068REMARK extraFull: 0.0
14069REMARK deltaGcompsolvpol: -2234.55
14070REMARK deltaGcompsolvnonpol: 340.299
14071REMARK deltaGprotsolvpol: -2238.93
14072REMARK deltaGprotsolvnonpol: 342.183
14073REMARK deltaGligsolvpol: -5.23623
14074REMARK deltaGligsolvnonpol: 7.83117
14075REMARK deltaGvdw: -31.3986
14076REMARK deltaGelec: 0.0
14077REMARK deltaG: -7.290857
14078REMARK Cluster: 27
14079REMARK ClusterRank: 4
14080ATOM 6921 O LIG 1 -0.218 5.840 -3.119 1.00 0.00 LIG
14081ATOM 6922 O1 LIG 1 -1.538 4.226 -2.229 1.00 0.00 LIG
14082ATOM 6923 C LIG 1 -9.713 3.072 -7.363 1.00 0.00 LIG
14083ATOM 6924 C1 LIG 1 -9.182 3.698 -6.087 1.00 0.00 LIG
14084ATOM 6925 C2 LIG 1 -10.499 4.085 -8.171 1.00 0.00 LIG
14085ATOM 6926 C3 LIG 1 -8.246 2.767 -5.346 1.00 0.00 LIG
14086ATOM 6927 C4 LIG 1 -11.791 4.474 -7.476 1.00 0.00 LIG
14087ATOM 6928 C5 LIG 1 -6.973 2.529 -6.139 1.00 0.00 LIG
14088ATOM 6929 C6 LIG 1 -12.634 5.375 -8.352 1.00 0.00 LIG
14089ATOM 6930 C7 LIG 1 -5.763 2.449 -5.234 1.00 0.00 LIG
14090ATOM 6931 C8 LIG 1 -12.012 6.748 -8.495 1.00 0.00 LIG
14091ATOM 6932 C9 LIG 1 -5.413 3.836 -4.738 1.00 0.00 LIG
14092ATOM 6933 C10 LIG 1 -12.944 7.632 -9.287 1.00 0.00 LIG
14093ATOM 6934 C11 LIG 1 -4.075 3.863 -4.032 1.00 0.00 LIG
14094ATOM 6935 C12 LIG 1 -12.388 9.038 -9.342 1.00 0.00 LIG
14095ATOM 6936 C13 LIG 1 -3.828 5.241 -3.452 1.00 0.00 LIG
14096ATOM 6937 C14 LIG 1 -13.197 9.931 -10.260 1.00 0.00 LIG
14097ATOM 6938 C15 LIG 1 -2.461 5.773 -3.847 1.00 0.00 LIG
14098ATOM 6939 C16 LIG 1 -14.631 10.063 -9.796 1.00 0.00 LIG
14099ATOM 6940 C17 LIG 1 -1.393 5.184 -2.970 1.00 0.00 LIG
14100ATOM 6941 H LIG 1 -10.344 2.213 -7.120 1.00 0.00 LIG
14101ATOM 6942 H1 LIG 1 -8.890 2.709 -7.982 1.00 0.00 LIG
14102ATOM 6943 H2 LIG 1 -10.012 3.954 -5.424 1.00 0.00 LIG
14103ATOM 6944 H3 LIG 1 -8.658 4.628 -6.323 1.00 0.00 LIG
14104ATOM 6945 H4 LIG 1 -10.735 3.656 -9.148 1.00 0.00 LIG
14105ATOM 6946 H5 LIG 1 -9.875 4.966 -8.343 1.00 0.00 LIG
14106ATOM 6947 H6 LIG 1 -8.741 1.811 -5.158 1.00 0.00 LIG
14107ATOM 6948 H7 LIG 1 -8.025 3.204 -4.370 1.00 0.00 LIG
14108ATOM 6949 H8 LIG 1 -11.587 4.981 -6.530 1.00 0.00 LIG
14109ATOM 6950 H9 LIG 1 -12.358 3.567 -7.247 1.00 0.00 LIG
14110ATOM 6951 H10 LIG 1 -6.820 3.333 -6.865 1.00 0.00 LIG
14111ATOM 6952 H11 LIG 1 -7.072 1.596 -6.700 1.00 0.00 LIG
14112ATOM 6953 H12 LIG 1 -13.625 5.481 -7.903 1.00 0.00 LIG
14113ATOM 6954 H13 LIG 1 -12.768 4.923 -9.339 1.00 0.00 LIG
14114ATOM 6955 H14 LIG 1 -4.922 2.039 -5.794 1.00 0.00 LIG
14115ATOM 6956 H15 LIG 1 -5.954 1.774 -4.397 1.00 0.00 LIG
14116ATOM 6957 H16 LIG 1 -11.046 6.691 -9.004 1.00 0.00 LIG
14117ATOM 6958 H17 LIG 1 -11.837 7.182 -7.507 1.00 0.00 LIG
14118ATOM 6959 H18 LIG 1 -6.191 4.216 -4.076 1.00 0.00 LIG
14119ATOM 6960 H19 LIG 1 -5.393 4.519 -5.581 1.00 0.00 LIG
14120ATOM 6961 H20 LIG 1 -13.929 7.626 -8.813 1.00 0.00 LIG
14121ATOM 6962 H21 LIG 1 -13.061 7.234 -10.299 1.00 0.00 LIG
14122ATOM 6963 H22 LIG 1 -3.282 3.607 -4.721 1.00 0.00 LIG
14123ATOM 6964 H23 LIG 1 -4.041 3.108 -3.246 1.00 0.00 LIG
14124ATOM 6965 H24 LIG 1 -11.355 9.002 -9.698 1.00 0.00 LIG
14125ATOM 6966 H25 LIG 1 -12.368 9.463 -8.335 1.00 0.00 LIG
14126ATOM 6967 H26 LIG 1 -3.941 5.214 -2.367 1.00 0.00 LIG
14127ATOM 6968 H27 LIG 1 -4.596 5.922 -3.817 1.00 0.00 LIG
14128ATOM 6969 H28 LIG 1 -13.178 9.533 -11.278 1.00 0.00 LIG
14129ATOM 6970 H29 LIG 1 -12.736 10.923 -10.285 1.00 0.00 LIG
14130ATOM 6971 H30 LIG 1 -2.452 6.858 -3.711 1.00 0.00 LIG
14131ATOM 6972 H31 LIG 1 -2.242 5.545 -4.894 1.00 0.00 LIG
14132ATOM 6973 H32 LIG 1 -14.668 10.345 -8.741 1.00 0.00 LIG
14133ATOM 6974 H33 LIG 1 -15.177 9.124 -9.921 1.00 0.00 LIG
14134ATOM 6975 H34 LIG 1 -15.146 10.830 -10.380 1.00 0.00 LIG
14135ATOM 6976 H35 LIG 1 0.461 5.438 -2.536 1.00 0.00 LIG
14136TER
14137REMARK Energy: -39.1972
14138REMARK SimpleFitness: -39.1972
14139REMARK FullFitness: -1946.5071
14140REMARK InterFull: -24.5535
14141REMARK IntraFull: -27.5085
14142REMARK solvFull: -2234.75
14143REMARK surfFull: 340.305
14144REMARK extraFull: 0.0
14145REMARK deltaGcompsolvpol: -2234.75
14146REMARK deltaGcompsolvnonpol: 340.305
14147REMARK deltaGprotsolvpol: -2238.93
14148REMARK deltaGprotsolvnonpol: 342.183
14149REMARK deltaGligsolvpol: -5.32158
14150REMARK deltaGligsolvnonpol: 8.49312
14151REMARK deltaGvdw: -24.5535
14152REMARK deltaGelec: 0.0
14153REMARK deltaG: -6.7123785
14154REMARK Cluster: 27
14155REMARK ClusterRank: 5
14156ATOM 6921 O LIG 1 -2.285 6.090 -4.880 1.00 0.00 LIG
14157ATOM 6922 O1 LIG 1 -1.195 5.125 -3.158 1.00 0.00 LIG
14158ATOM 6923 C LIG 1 -9.530 2.340 -8.861 1.00 0.00 LIG
14159ATOM 6924 C1 LIG 1 -8.888 2.311 -7.484 1.00 0.00 LIG
14160ATOM 6925 C2 LIG 1 -10.517 3.475 -9.074 1.00 0.00 LIG
14161ATOM 6926 C3 LIG 1 -8.129 3.590 -7.177 1.00 0.00 LIG
14162ATOM 6927 C4 LIG 1 -11.657 3.438 -8.070 1.00 0.00 LIG
14163ATOM 6928 C5 LIG 1 -7.310 3.429 -5.916 1.00 0.00 LIG
14164ATOM 6929 C6 LIG 1 -12.782 4.383 -8.459 1.00 0.00 LIG
14165ATOM 6930 C7 LIG 1 -5.993 2.732 -6.218 1.00 0.00 LIG
14166ATOM 6931 C8 LIG 1 -12.728 5.714 -7.721 1.00 0.00 LIG
14167ATOM 6932 C9 LIG 1 -5.390 2.129 -4.965 1.00 0.00 LIG
14168ATOM 6933 C10 LIG 1 -11.588 6.638 -8.131 1.00 0.00 LIG
14169ATOM 6934 C11 LIG 1 -4.330 2.955 -4.241 1.00 0.00 LIG
14170ATOM 6935 C12 LIG 1 -11.609 7.058 -9.595 1.00 0.00 LIG
14171ATOM 6936 C13 LIG 1 -4.586 4.446 -4.147 1.00 0.00 LIG
14172ATOM 6937 C14 LIG 1 -12.805 7.918 -9.967 1.00 0.00 LIG
14173ATOM 6938 C15 LIG 1 -3.595 5.098 -3.199 1.00 0.00 LIG
14174ATOM 6939 C16 LIG 1 -12.673 9.316 -9.405 1.00 0.00 LIG
14175ATOM 6940 C17 LIG 1 -2.229 5.317 -3.775 1.00 0.00 LIG
14176ATOM 6941 H LIG 1 -10.044 1.389 -9.025 1.00 0.00 LIG
14177ATOM 6942 H1 LIG 1 -8.744 2.413 -9.617 1.00 0.00 LIG
14178ATOM 6943 H2 LIG 1 -8.207 1.457 -7.447 1.00 0.00 LIG
14179ATOM 6944 H3 LIG 1 -9.640 2.139 -6.711 1.00 0.00 LIG
14180ATOM 6945 H4 LIG 1 -10.928 3.390 -10.083 1.00 0.00 LIG
14181ATOM 6946 H5 LIG 1 -9.999 4.435 -9.029 1.00 0.00 LIG
14182ATOM 6947 H6 LIG 1 -8.839 4.409 -7.036 1.00 0.00 LIG
14183ATOM 6948 H7 LIG 1 -7.475 3.855 -8.009 1.00 0.00 LIG
14184ATOM 6949 H8 LIG 1 -11.301 3.673 -7.064 1.00 0.00 LIG
14185ATOM 6950 H9 LIG 1 -12.052 2.419 -8.046 1.00 0.00 LIG
14186ATOM 6951 H10 LIG 1 -7.885 2.863 -5.178 1.00 0.00 LIG
14187ATOM 6952 H11 LIG 1 -7.105 4.414 -5.490 1.00 0.00 LIG
14188ATOM 6953 H12 LIG 1 -13.724 3.904 -8.180 1.00 0.00 LIG
14189ATOM 6954 H13 LIG 1 -12.812 4.526 -9.541 1.00 0.00 LIG
14190ATOM 6955 H14 LIG 1 -5.297 3.411 -6.712 1.00 0.00 LIG
14191ATOM 6956 H15 LIG 1 -6.180 1.918 -6.920 1.00 0.00 LIG
14192ATOM 6957 H16 LIG 1 -12.645 5.516 -6.649 1.00 0.00 LIG
14193ATOM 6958 H17 LIG 1 -13.680 6.231 -7.865 1.00 0.00 LIG
14194ATOM 6959 H18 LIG 1 -4.929 1.173 -5.229 1.00 0.00 LIG
14195ATOM 6960 H19 LIG 1 -6.202 1.891 -4.282 1.00 0.00 LIG
14196ATOM 6961 H20 LIG 1 -10.638 6.145 -7.919 1.00 0.00 LIG
14197ATOM 6962 H21 LIG 1 -11.611 7.527 -7.497 1.00 0.00 LIG
14198ATOM 6963 H22 LIG 1 -3.374 2.816 -4.715 1.00 0.00 LIG
14199ATOM 6964 H23 LIG 1 -4.181 2.534 -3.247 1.00 0.00 LIG
14200ATOM 6965 H24 LIG 1 -11.593 6.173 -10.235 1.00 0.00 LIG
14201ATOM 6966 H25 LIG 1 -10.694 7.617 -9.812 1.00 0.00 LIG
14202ATOM 6967 H26 LIG 1 -5.597 4.622 -3.778 1.00 0.00 LIG
14203ATOM 6968 H27 LIG 1 -4.529 4.896 -5.129 1.00 0.00 LIG
14204ATOM 6969 H28 LIG 1 -13.738 7.465 -9.627 1.00 0.00 LIG
14205ATOM 6970 H29 LIG 1 -12.862 7.991 -11.056 1.00 0.00 LIG
14206ATOM 6971 H30 LIG 1 -3.454 4.463 -2.326 1.00 0.00 LIG
14207ATOM 6972 H31 LIG 1 -3.977 6.062 -2.864 1.00 0.00 LIG
14208ATOM 6973 H32 LIG 1 -11.770 9.794 -9.790 1.00 0.00 LIG
14209ATOM 6974 H33 LIG 1 -12.613 9.302 -8.315 1.00 0.00 LIG
14210ATOM 6975 H34 LIG 1 -13.534 9.924 -9.694 1.00 0.00 LIG
14211ATOM 6976 H35 LIG 1 -1.379 6.344 -5.157 1.00 0.00 LIG
14212TER
14213REMARK Energy: -39.2236
14214REMARK SimpleFitness: -39.2236
14215REMARK FullFitness: -1946.5001
14216REMARK InterFull: -24.5681
14217REMARK IntraFull: -27.529
14218REMARK solvFull: -2234.72
14219REMARK surfFull: 340.317
14220REMARK extraFull: 0.0
14221REMARK deltaGcompsolvpol: -2234.72
14222REMARK deltaGcompsolvnonpol: 340.317
14223REMARK deltaGprotsolvpol: -2238.93
14224REMARK deltaGprotsolvnonpol: 342.183
14225REMARK deltaGligsolvpol: -5.31913
14226REMARK deltaGligsolvnonpol: 8.50975
14227REMARK deltaGvdw: -24.5681
14228REMARK deltaGelec: 0.0
14229REMARK deltaG: -6.7125106
14230REMARK Cluster: 27
14231REMARK ClusterRank: 6
14232ATOM 6921 O LIG 1 -2.290 6.093 -4.873 1.00 0.00 LIG
14233ATOM 6922 O1 LIG 1 -1.188 5.112 -3.167 1.00 0.00 LIG
14234ATOM 6923 C LIG 1 -9.531 2.323 -8.863 1.00 0.00 LIG
14235ATOM 6924 C1 LIG 1 -8.892 2.302 -7.484 1.00 0.00 LIG
14236ATOM 6925 C2 LIG 1 -10.520 3.454 -9.084 1.00 0.00 LIG
14237ATOM 6926 C3 LIG 1 -8.143 3.586 -7.177 1.00 0.00 LIG
14238ATOM 6927 C4 LIG 1 -11.665 3.417 -8.086 1.00 0.00 LIG
14239ATOM 6928 C5 LIG 1 -7.321 3.430 -5.917 1.00 0.00 LIG
14240ATOM 6929 C6 LIG 1 -12.784 4.367 -8.480 1.00 0.00 LIG
14241ATOM 6930 C7 LIG 1 -6.001 2.740 -6.222 1.00 0.00 LIG
14242ATOM 6931 C8 LIG 1 -12.735 5.695 -7.736 1.00 0.00 LIG
14243ATOM 6932 C9 LIG 1 -5.399 2.131 -4.970 1.00 0.00 LIG
14244ATOM 6933 C10 LIG 1 -11.578 6.610 -8.113 1.00 0.00 LIG
14245ATOM 6934 C11 LIG 1 -4.336 2.953 -4.246 1.00 0.00 LIG
14246ATOM 6935 C12 LIG 1 -11.547 7.022 -9.580 1.00 0.00 LIG
14247ATOM 6936 C13 LIG 1 -4.587 4.443 -4.144 1.00 0.00 LIG
14248ATOM 6937 C14 LIG 1 -12.736 7.867 -10.006 1.00 0.00 LIG
14249ATOM 6938 C15 LIG 1 -3.589 5.083 -3.193 1.00 0.00 LIG
14250ATOM 6939 C16 LIG 1 -12.653 9.264 -9.433 1.00 0.00 LIG
14251ATOM 6940 C17 LIG 1 -2.228 5.311 -3.776 1.00 0.00 LIG
14252ATOM 6941 H LIG 1 -10.040 1.370 -9.026 1.00 0.00 LIG
14253ATOM 6942 H1 LIG 1 -8.742 2.398 -9.616 1.00 0.00 LIG
14254ATOM 6943 H2 LIG 1 -8.207 1.452 -7.443 1.00 0.00 LIG
14255ATOM 6944 H3 LIG 1 -9.647 2.126 -6.713 1.00 0.00 LIG
14256ATOM 6945 H4 LIG 1 -10.926 3.365 -10.095 1.00 0.00 LIG
14257ATOM 6946 H5 LIG 1 -10.006 4.416 -9.040 1.00 0.00 LIG
14258ATOM 6947 H6 LIG 1 -8.859 4.400 -7.034 1.00 0.00 LIG
14259ATOM 6948 H7 LIG 1 -7.493 3.858 -8.010 1.00 0.00 LIG
14260ATOM 6949 H8 LIG 1 -11.315 3.650 -7.077 1.00 0.00 LIG
14261ATOM 6950 H9 LIG 1 -12.064 2.399 -8.065 1.00 0.00 LIG
14262ATOM 6951 H10 LIG 1 -7.893 2.861 -5.178 1.00 0.00 LIG
14263ATOM 6952 H11 LIG 1 -7.120 4.416 -5.491 1.00 0.00 LIG
14264ATOM 6953 H12 LIG 1 -13.731 3.889 -8.214 1.00 0.00 LIG
14265ATOM 6954 H13 LIG 1 -12.803 4.517 -9.562 1.00 0.00 LIG
14266ATOM 6955 H14 LIG 1 -5.306 3.425 -6.709 1.00 0.00 LIG
14267ATOM 6956 H15 LIG 1 -6.183 1.929 -6.930 1.00 0.00 LIG
14268ATOM 6957 H16 LIG 1 -12.680 5.490 -6.663 1.00 0.00 LIG
14269ATOM 6958 H17 LIG 1 -13.678 6.221 -7.899 1.00 0.00 LIG
14270ATOM 6959 H18 LIG 1 -4.941 1.175 -5.237 1.00 0.00 LIG
14271ATOM 6960 H19 LIG 1 -6.211 1.894 -4.287 1.00 0.00 LIG
14272ATOM 6961 H20 LIG 1 -10.638 6.111 -7.868 1.00 0.00 LIG
14273ATOM 6962 H21 LIG 1 -11.616 7.502 -7.484 1.00 0.00 LIG
14274ATOM 6963 H22 LIG 1 -3.382 2.813 -4.723 1.00 0.00 LIG
14275ATOM 6964 H23 LIG 1 -4.186 2.527 -3.255 1.00 0.00 LIG
14276ATOM 6965 H24 LIG 1 -11.497 6.134 -10.212 1.00 0.00 LIG
14277ATOM 6966 H25 LIG 1 -10.630 7.590 -9.764 1.00 0.00 LIG
14278ATOM 6967 H26 LIG 1 -5.596 4.621 -3.772 1.00 0.00 LIG
14279ATOM 6968 H27 LIG 1 -4.530 4.899 -5.124 1.00 0.00 LIG
14280ATOM 6969 H28 LIG 1 -13.678 7.398 -9.713 1.00 0.00 LIG
14281ATOM 6970 H29 LIG 1 -12.739 7.943 -11.096 1.00 0.00 LIG
14282ATOM 6971 H30 LIG 1 -3.441 4.436 -2.331 1.00 0.00 LIG
14283ATOM 6972 H31 LIG 1 -3.968 6.043 -2.841 1.00 0.00 LIG
14284ATOM 6973 H32 LIG 1 -11.735 9.754 -9.765 1.00 0.00 LIG
14285ATOM 6974 H33 LIG 1 -12.657 9.247 -8.342 1.00 0.00 LIG
14286ATOM 6975 H34 LIG 1 -13.502 9.863 -9.770 1.00 0.00 LIG
14287ATOM 6976 H35 LIG 1 -1.385 6.347 -5.154 1.00 0.00 LIG
14288TER
14289REMARK Energy: -39.2427
14290REMARK SimpleFitness: -39.2427
14291REMARK FullFitness: -1946.4548
14292REMARK InterFull: -24.5623
14293REMARK IntraFull: -27.5455
14294REMARK solvFull: -2234.66
14295REMARK surfFull: 340.313
14296REMARK extraFull: 0.0
14297REMARK deltaGcompsolvpol: -2234.66
14298REMARK deltaGcompsolvnonpol: 340.313
14299REMARK deltaGprotsolvpol: -2238.93
14300REMARK deltaGprotsolvnonpol: 342.183
14301REMARK deltaGligsolvpol: -5.31699
14302REMARK deltaGligsolvnonpol: 8.5102
14303REMARK deltaGvdw: -24.5623
14304REMARK deltaGelec: 0.0
14305REMARK deltaG: -6.708838
14306REMARK Cluster: 27
14307REMARK ClusterRank: 7
14308ATOM 6921 O LIG 1 -2.282 6.094 -4.872 1.00 0.00 LIG
14309ATOM 6922 O1 LIG 1 -1.182 5.120 -3.160 1.00 0.00 LIG
14310ATOM 6923 C LIG 1 -9.532 2.268 -8.816 1.00 0.00 LIG
14311ATOM 6924 C1 LIG 1 -8.892 2.278 -7.438 1.00 0.00 LIG
14312ATOM 6925 C2 LIG 1 -10.514 3.399 -9.064 1.00 0.00 LIG
14313ATOM 6926 C3 LIG 1 -8.129 3.563 -7.170 1.00 0.00 LIG
14314ATOM 6927 C4 LIG 1 -11.662 3.389 -8.069 1.00 0.00 LIG
14315ATOM 6928 C5 LIG 1 -7.299 3.430 -5.912 1.00 0.00 LIG
14316ATOM 6929 C6 LIG 1 -12.772 4.340 -8.484 1.00 0.00 LIG
14317ATOM 6930 C7 LIG 1 -5.984 2.729 -6.215 1.00 0.00 LIG
14318ATOM 6931 C8 LIG 1 -12.723 5.673 -7.749 1.00 0.00 LIG
14319ATOM 6932 C9 LIG 1 -5.381 2.126 -4.962 1.00 0.00 LIG
14320ATOM 6933 C10 LIG 1 -11.558 6.579 -8.126 1.00 0.00 LIG
14321ATOM 6934 C11 LIG 1 -4.322 2.953 -4.237 1.00 0.00 LIG
14322ATOM 6935 C12 LIG 1 -11.520 6.986 -9.595 1.00 0.00 LIG
14323ATOM 6936 C13 LIG 1 -4.577 4.443 -4.140 1.00 0.00 LIG
14324ATOM 6937 C14 LIG 1 -12.708 7.826 -10.032 1.00 0.00 LIG
14325ATOM 6938 C15 LIG 1 -3.583 5.088 -3.189 1.00 0.00 LIG
14326ATOM 6939 C16 LIG 1 -12.647 9.218 -9.445 1.00 0.00 LIG
14327ATOM 6940 C17 LIG 1 -2.221 5.317 -3.770 1.00 0.00 LIG
14328ATOM 6941 H LIG 1 -10.049 1.314 -8.953 1.00 0.00 LIG
14329ATOM 6942 H1 LIG 1 -8.744 2.316 -9.572 1.00 0.00 LIG
14330ATOM 6943 H2 LIG 1 -8.215 1.423 -7.373 1.00 0.00 LIG
14331ATOM 6944 H3 LIG 1 -9.646 2.133 -6.661 1.00 0.00 LIG
14332ATOM 6945 H4 LIG 1 -10.919 3.290 -10.074 1.00 0.00 LIG
14333ATOM 6946 H5 LIG 1 -9.996 4.360 -9.040 1.00 0.00 LIG
14334ATOM 6947 H6 LIG 1 -8.836 4.386 -7.042 1.00 0.00 LIG
14335ATOM 6948 H7 LIG 1 -7.482 3.806 -8.015 1.00 0.00 LIG
14336ATOM 6949 H8 LIG 1 -11.312 3.638 -7.064 1.00 0.00 LIG
14337ATOM 6950 H9 LIG 1 -12.068 2.375 -8.031 1.00 0.00 LIG
14338ATOM 6951 H10 LIG 1 -7.867 2.878 -5.158 1.00 0.00 LIG
14339ATOM 6952 H11 LIG 1 -7.090 4.423 -5.508 1.00 0.00 LIG
14340ATOM 6953 H12 LIG 1 -13.724 3.870 -8.225 1.00 0.00 LIG
14341ATOM 6954 H13 LIG 1 -12.778 4.482 -9.567 1.00 0.00 LIG
14342ATOM 6955 H14 LIG 1 -5.288 3.406 -6.710 1.00 0.00 LIG
14343ATOM 6956 H15 LIG 1 -6.173 1.914 -6.915 1.00 0.00 LIG
14344ATOM 6957 H16 LIG 1 -12.675 5.477 -6.674 1.00 0.00 LIG
14345ATOM 6958 H17 LIG 1 -13.662 6.203 -7.922 1.00 0.00 LIG
14346ATOM 6959 H18 LIG 1 -4.916 1.172 -5.227 1.00 0.00 LIG
14347ATOM 6960 H19 LIG 1 -6.192 1.884 -4.279 1.00 0.00 LIG
14348ATOM 6961 H20 LIG 1 -10.621 6.076 -7.877 1.00 0.00 LIG
14349ATOM 6962 H21 LIG 1 -11.593 7.474 -7.501 1.00 0.00 LIG
14350ATOM 6963 H22 LIG 1 -3.367 2.815 -4.711 1.00 0.00 LIG
14351ATOM 6964 H23 LIG 1 -4.173 2.530 -3.245 1.00 0.00 LIG
14352ATOM 6965 H24 LIG 1 -11.465 6.094 -10.223 1.00 0.00 LIG
14353ATOM 6966 H25 LIG 1 -10.604 7.553 -9.777 1.00 0.00 LIG
14354ATOM 6967 H26 LIG 1 -5.588 4.619 -3.770 1.00 0.00 LIG
14355ATOM 6968 H27 LIG 1 -4.520 4.897 -5.121 1.00 0.00 LIG
14356ATOM 6969 H28 LIG 1 -13.651 7.347 -9.760 1.00 0.00 LIG
14357ATOM 6970 H29 LIG 1 -12.695 7.911 -11.122 1.00 0.00 LIG
14358ATOM 6971 H30 LIG 1 -3.435 4.443 -2.325 1.00 0.00 LIG
14359ATOM 6972 H31 LIG 1 -3.965 6.047 -2.840 1.00 0.00 LIG
14360ATOM 6973 H32 LIG 1 -11.723 9.716 -9.749 1.00 0.00 LIG
14361ATOM 6974 H33 LIG 1 -12.679 9.191 -8.355 1.00 0.00 LIG
14362ATOM 6975 H34 LIG 1 -13.491 9.816 -9.798 1.00 0.00 LIG
14363ATOM 6976 H35 LIG 1 -1.378 6.351 -5.150 1.00 0.00 LIG
14364TER
14365REMARK Energy: -62.3304
14366REMARK SimpleFitness: -62.3304
14367REMARK FullFitness: -1960.6946
14368REMARK InterFull: -45.2515
14369REMARK IntraFull: -32.5701
14370REMARK solvFull: -2222.31
14371REMARK surfFull: 339.437
14372REMARK extraFull: 0.0
14373REMARK deltaGcompsolvpol: -2222.31
14374REMARK deltaGcompsolvnonpol: 339.437
14375REMARK deltaGprotsolvpol: -2238.93
14376REMARK deltaGprotsolvnonpol: 342.183
14377REMARK deltaGligsolvpol: -5.29985
14378REMARK deltaGligsolvnonpol: 8.05305
14379REMARK deltaGvdw: -45.2515
14380REMARK deltaGelec: 0.0
14381REMARK deltaG: -7.9508953
14382REMARK Cluster: 28
14383REMARK ClusterRank: 0
14384ATOM 6921 O LIG 1 1.047 -14.524 -5.345 1.00 0.00 LIG
14385ATOM 6922 O1 LIG 1 -0.831 -13.880 -4.251 1.00 0.00 LIG
14386ATOM 6923 C LIG 1 -3.087 -7.135 -3.379 1.00 0.00 LIG
14387ATOM 6924 C1 LIG 1 -2.291 -7.115 -2.096 1.00 0.00 LIG
14388ATOM 6925 C2 LIG 1 -4.380 -6.374 -3.155 1.00 0.00 LIG
14389ATOM 6926 C3 LIG 1 -0.942 -7.787 -2.217 1.00 0.00 LIG
14390ATOM 6927 C4 LIG 1 -4.209 -4.883 -3.384 1.00 0.00 LIG
14391ATOM 6928 C5 LIG 1 -1.017 -9.286 -2.338 1.00 0.00 LIG
14392ATOM 6929 C6 LIG 1 -5.246 -4.073 -2.619 1.00 0.00 LIG
14393ATOM 6930 C7 LIG 1 0.361 -9.836 -2.038 1.00 0.00 LIG
14394ATOM 6931 C8 LIG 1 -6.702 -4.412 -2.925 1.00 0.00 LIG
14395ATOM 6932 C9 LIG 1 0.476 -11.270 -2.493 1.00 0.00 LIG
14396ATOM 6933 C10 LIG 1 -7.122 -4.204 -4.372 1.00 0.00 LIG
14397ATOM 6934 C11 LIG 1 1.861 -11.799 -2.183 1.00 0.00 LIG
14398ATOM 6935 C12 LIG 1 -6.946 -2.781 -4.866 1.00 0.00 LIG
14399ATOM 6936 C13 LIG 1 2.248 -12.961 -3.081 1.00 0.00 LIG
14400ATOM 6937 C14 LIG 1 -7.869 -1.793 -4.196 1.00 0.00 LIG
14401ATOM 6938 C15 LIG 1 1.248 -14.109 -3.026 1.00 0.00 LIG
14402ATOM 6939 C16 LIG 1 -7.627 -0.426 -4.788 1.00 0.00 LIG
14403ATOM 6940 C17 LIG 1 0.362 -14.142 -4.243 1.00 0.00 LIG
14404ATOM 6941 H LIG 1 -3.311 -8.174 -3.632 1.00 0.00 LIG
14405ATOM 6942 H1 LIG 1 -2.516 -6.699 -4.204 1.00 0.00 LIG
14406ATOM 6943 H2 LIG 1 -2.871 -7.595 -1.305 1.00 0.00 LIG
14407ATOM 6944 H3 LIG 1 -2.132 -6.077 -1.793 1.00 0.00 LIG
14408ATOM 6945 H4 LIG 1 -4.719 -6.557 -2.136 1.00 0.00 LIG
14409ATOM 6946 H5 LIG 1 -5.155 -6.743 -3.828 1.00 0.00 LIG
14410ATOM 6947 H6 LIG 1 -0.361 -7.544 -1.323 1.00 0.00 LIG
14411ATOM 6948 H7 LIG 1 -0.402 -7.387 -3.078 1.00 0.00 LIG
14412ATOM 6949 H8 LIG 1 -4.265 -4.669 -4.454 1.00 0.00 LIG
14413ATOM 6950 H9 LIG 1 -3.216 -4.568 -3.053 1.00 0.00 LIG
14414ATOM 6951 H10 LIG 1 -1.336 -9.569 -3.345 1.00 0.00 LIG
14415ATOM 6952 H11 LIG 1 -1.743 -9.688 -1.628 1.00 0.00 LIG
14416ATOM 6953 H12 LIG 1 -5.067 -3.010 -2.796 1.00 0.00 LIG
14417ATOM 6954 H13 LIG 1 -5.082 -4.234 -1.550 1.00 0.00 LIG
14418ATOM 6955 H14 LIG 1 0.568 -9.760 -0.967 1.00 0.00 LIG
14419ATOM 6956 H15 LIG 1 1.116 -9.235 -2.552 1.00 0.00 LIG
14420ATOM 6957 H16 LIG 1 -7.340 -3.808 -2.276 1.00 0.00 LIG
14421ATOM 6958 H17 LIG 1 -6.904 -5.452 -2.659 1.00 0.00 LIG
14422ATOM 6959 H18 LIG 1 0.283 -11.320 -3.567 1.00 0.00 LIG
14423ATOM 6960 H19 LIG 1 -0.276 -11.883 -1.992 1.00 0.00 LIG
14424ATOM 6961 H20 LIG 1 -8.172 -4.489 -4.479 1.00 0.00 LIG
14425ATOM 6962 H21 LIG 1 -6.544 -4.873 -5.015 1.00 0.00 LIG
14426ATOM 6963 H22 LIG 1 1.901 -12.107 -1.135 1.00 0.00 LIG
14427ATOM 6964 H23 LIG 1 2.597 -11.000 -2.311 1.00 0.00 LIG
14428ATOM 6965 H24 LIG 1 -7.132 -2.758 -5.943 1.00 0.00 LIG
14429ATOM 6966 H25 LIG 1 -5.918 -2.453 -4.710 1.00 0.00 LIG
14430ATOM 6967 H26 LIG 1 3.220 -13.330 -2.744 1.00 0.00 LIG
14431ATOM 6968 H27 LIG 1 2.385 -12.591 -4.102 1.00 0.00 LIG
14432ATOM 6969 H28 LIG 1 -7.671 -1.760 -3.125 1.00 0.00 LIG
14433ATOM 6970 H29 LIG 1 -8.910 -2.086 -4.342 1.00 0.00 LIG
14434ATOM 6971 H30 LIG 1 0.617 -14.051 -2.135 1.00 0.00 LIG
14435ATOM 6972 H31 LIG 1 1.774 -15.067 -2.976 1.00 0.00 LIG
14436ATOM 6973 H32 LIG 1 -7.851 -0.427 -5.858 1.00 0.00 LIG
14437ATOM 6974 H33 LIG 1 -6.582 -0.132 -4.655 1.00 0.00 LIG
14438ATOM 6975 H34 LIG 1 -8.261 0.318 -4.299 1.00 0.00 LIG
14439ATOM 6976 H35 LIG 1 0.447 -14.556 -6.119 1.00 0.00 LIG
14440TER
14441REMARK Energy: -57.3623
14442REMARK SimpleFitness: -57.3623
14443REMARK FullFitness: -1955.4019
14444REMARK InterFull: -40.3944
14445REMARK IntraFull: -31.4135
14446REMARK solvFull: -2223.05
14447REMARK surfFull: 339.456
14448REMARK extraFull: 0.0
14449REMARK deltaGcompsolvpol: -2223.05
14450REMARK deltaGcompsolvnonpol: 339.456
14451REMARK deltaGprotsolvpol: -2238.93
14452REMARK deltaGprotsolvnonpol: 342.183
14453REMARK deltaGligsolvpol: -5.31394
14454REMARK deltaGligsolvnonpol: 7.95349
14455REMARK deltaGvdw: -40.3944
14456REMARK deltaGelec: 0.0
14457REMARK deltaG: -7.524625
14458REMARK Cluster: 28
14459REMARK ClusterRank: 1
14460ATOM 6921 O LIG 1 3.916 -11.234 -1.357 1.00 0.00 LIG
14461ATOM 6922 O1 LIG 1 3.199 -12.528 -3.071 1.00 0.00 LIG
14462ATOM 6923 C LIG 1 -3.874 -5.662 -2.406 1.00 0.00 LIG
14463ATOM 6924 C1 LIG 1 -2.655 -6.421 -2.851 1.00 0.00 LIG
14464ATOM 6925 C2 LIG 1 -5.004 -5.858 -3.394 1.00 0.00 LIG
14465ATOM 6926 C3 LIG 1 -2.811 -7.921 -2.748 1.00 0.00 LIG
14466ATOM 6927 C4 LIG 1 -5.752 -4.559 -3.524 1.00 0.00 LIG
14467ATOM 6928 C5 LIG 1 -1.625 -8.569 -3.430 1.00 0.00 LIG
14468ATOM 6929 C6 LIG 1 -6.939 -4.712 -4.450 1.00 0.00 LIG
14469ATOM 6930 C7 LIG 1 -0.388 -8.521 -2.546 1.00 0.00 LIG
14470ATOM 6931 C8 LIG 1 -7.384 -3.367 -4.995 1.00 0.00 LIG
14471ATOM 6932 C9 LIG 1 -0.203 -9.835 -1.828 1.00 0.00 LIG
14472ATOM 6933 C10 LIG 1 -7.567 -2.348 -3.890 1.00 0.00 LIG
14473ATOM 6934 C11 LIG 1 0.298 -10.952 -2.724 1.00 0.00 LIG
14474ATOM 6935 C12 LIG 1 -8.077 -1.035 -4.430 1.00 0.00 LIG
14475ATOM 6936 C13 LIG 1 0.530 -12.264 -1.992 1.00 0.00 LIG
14476ATOM 6937 C14 LIG 1 -6.942 -0.208 -4.987 1.00 0.00 LIG
14477ATOM 6938 C15 LIG 1 1.779 -12.229 -1.130 1.00 0.00 LIG
14478ATOM 6939 C16 LIG 1 -7.482 1.085 -5.550 1.00 0.00 LIG
14479ATOM 6940 C17 LIG 1 3.003 -12.015 -1.980 1.00 0.00 LIG
14480ATOM 6941 H LIG 1 -3.616 -4.600 -2.350 1.00 0.00 LIG
14481ATOM 6942 H1 LIG 1 -4.171 -5.979 -1.405 1.00 0.00 LIG
14482ATOM 6943 H2 LIG 1 -1.803 -6.095 -2.251 1.00 0.00 LIG
14483ATOM 6944 H3 LIG 1 -2.449 -6.159 -3.890 1.00 0.00 LIG
14484ATOM 6945 H4 LIG 1 -5.670 -6.657 -3.060 1.00 0.00 LIG
14485ATOM 6946 H5 LIG 1 -4.612 -6.137 -4.375 1.00 0.00 LIG
14486ATOM 6947 H6 LIG 1 -3.726 -8.242 -3.250 1.00 0.00 LIG
14487ATOM 6948 H7 LIG 1 -2.881 -8.232 -1.703 1.00 0.00 LIG
14488ATOM 6949 H8 LIG 1 -5.069 -3.800 -3.918 1.00 0.00 LIG
14489ATOM 6950 H9 LIG 1 -6.081 -4.229 -2.534 1.00 0.00 LIG
14490ATOM 6951 H10 LIG 1 -1.421 -8.043 -4.367 1.00 0.00 LIG
14491ATOM 6952 H11 LIG 1 -1.881 -9.599 -3.688 1.00 0.00 LIG
14492ATOM 6953 H12 LIG 1 -7.761 -5.185 -3.907 1.00 0.00 LIG
14493ATOM 6954 H13 LIG 1 -6.680 -5.367 -5.286 1.00 0.00 LIG
14494ATOM 6955 H14 LIG 1 -0.481 -7.728 -1.801 1.00 0.00 LIG
14495ATOM 6956 H15 LIG 1 0.501 -8.299 -3.138 1.00 0.00 LIG
14496ATOM 6957 H16 LIG 1 -8.322 -3.492 -5.542 1.00 0.00 LIG
14497ATOM 6958 H17 LIG 1 -6.648 -3.005 -5.711 1.00 0.00 LIG
14498ATOM 6959 H18 LIG 1 -1.175 -10.116 -1.429 1.00 0.00 LIG
14499ATOM 6960 H19 LIG 1 0.488 -9.689 -0.994 1.00 0.00 LIG
14500ATOM 6961 H20 LIG 1 -6.637 -2.154 -3.352 1.00 0.00 LIG
14501ATOM 6962 H21 LIG 1 -8.283 -2.754 -3.178 1.00 0.00 LIG
14502ATOM 6963 H22 LIG 1 1.227 -10.630 -3.186 1.00 0.00 LIG
14503ATOM 6964 H23 LIG 1 -0.421 -11.129 -3.527 1.00 0.00 LIG
14504ATOM 6965 H24 LIG 1 -8.556 -0.476 -3.621 1.00 0.00 LIG
14505ATOM 6966 H25 LIG 1 -8.826 -1.215 -5.203 1.00 0.00 LIG
14506ATOM 6967 H26 LIG 1 0.622 -13.066 -2.731 1.00 0.00 LIG
14507ATOM 6968 H27 LIG 1 -0.334 -12.498 -1.366 1.00 0.00 LIG
14508ATOM 6969 H28 LIG 1 -6.424 -0.760 -5.771 1.00 0.00 LIG
14509ATOM 6970 H29 LIG 1 -6.214 0.004 -4.200 1.00 0.00 LIG
14510ATOM 6971 H30 LIG 1 1.901 -13.172 -0.591 1.00 0.00 LIG
14511ATOM 6972 H31 LIG 1 1.685 -11.428 -0.395 1.00 0.00 LIG
14512ATOM 6973 H32 LIG 1 -7.997 1.655 -4.772 1.00 0.00 LIG
14513ATOM 6974 H33 LIG 1 -8.194 0.882 -6.354 1.00 0.00 LIG
14514ATOM 6975 H34 LIG 1 -6.669 1.696 -5.950 1.00 0.00 LIG
14515ATOM 6976 H35 LIG 1 4.707 -11.128 -1.926 1.00 0.00 LIG
14516TER
14517REMARK Energy: -49.6078
14518REMARK SimpleFitness: -49.6078
14519REMARK FullFitness: -1950.187
14520REMARK InterFull: -36.4287
14521REMARK IntraFull: -27.9784
14522REMARK solvFull: -2225.32
14523REMARK surfFull: 339.54
14524REMARK extraFull: 0.0
14525REMARK deltaGcompsolvpol: -2225.32
14526REMARK deltaGcompsolvnonpol: 339.54
14527REMARK deltaGprotsolvpol: -2238.93
14528REMARK deltaGprotsolvnonpol: 342.183
14529REMARK deltaGligsolvpol: -5.23692
14530REMARK deltaGligsolvnonpol: 8.05993
14531REMARK deltaGvdw: -36.4287
14532REMARK deltaGelec: 0.0
14533REMARK deltaG: -7.2952294
14534REMARK Cluster: 28
14535REMARK ClusterRank: 2
14536ATOM 6921 O LIG 1 2.950 -14.488 -3.526 1.00 0.00 LIG
14537ATOM 6922 O1 LIG 1 0.761 -13.968 -3.258 1.00 0.00 LIG
14538ATOM 6923 C LIG 1 -4.132 -5.942 -3.922 1.00 0.00 LIG
14539ATOM 6924 C1 LIG 1 -3.679 -6.908 -2.845 1.00 0.00 LIG
14540ATOM 6925 C2 LIG 1 -3.893 -4.487 -3.558 1.00 0.00 LIG
14541ATOM 6926 C3 LIG 1 -2.191 -7.103 -2.975 1.00 0.00 LIG
14542ATOM 6927 C4 LIG 1 -4.735 -3.967 -2.398 1.00 0.00 LIG
14543ATOM 6928 C5 LIG 1 -1.699 -8.180 -2.049 1.00 0.00 LIG
14544ATOM 6929 C6 LIG 1 -6.218 -4.332 -2.404 1.00 0.00 LIG
14545ATOM 6930 C7 LIG 1 -0.488 -8.826 -2.666 1.00 0.00 LIG
14546ATOM 6931 C8 LIG 1 -7.131 -3.431 -3.203 1.00 0.00 LIG
14547ATOM 6932 C9 LIG 1 0.015 -9.911 -1.759 1.00 0.00 LIG
14548ATOM 6933 C10 LIG 1 -6.735 -3.264 -4.646 1.00 0.00 LIG
14549ATOM 6934 C11 LIG 1 1.099 -10.777 -2.351 1.00 0.00 LIG
14550ATOM 6935 C12 LIG 1 -7.827 -2.596 -5.450 1.00 0.00 LIG
14551ATOM 6936 C13 LIG 1 1.356 -11.933 -1.403 1.00 0.00 LIG
14552ATOM 6937 C14 LIG 1 -7.663 -1.093 -5.559 1.00 0.00 LIG
14553ATOM 6938 C15 LIG 1 2.452 -12.841 -1.924 1.00 0.00 LIG
14554ATOM 6939 C16 LIG 1 -7.906 -0.381 -4.259 1.00 0.00 LIG
14555ATOM 6940 C17 LIG 1 1.936 -13.774 -2.985 1.00 0.00 LIG
14556ATOM 6941 H LIG 1 -5.186 -6.111 -4.149 1.00 0.00 LIG
14557ATOM 6942 H1 LIG 1 -3.589 -6.162 -4.845 1.00 0.00 LIG
14558ATOM 6943 H2 LIG 1 -4.174 -7.872 -2.995 1.00 0.00 LIG
14559ATOM 6944 H3 LIG 1 -3.937 -6.560 -1.842 1.00 0.00 LIG
14560ATOM 6945 H4 LIG 1 -4.081 -3.880 -4.445 1.00 0.00 LIG
14561ATOM 6946 H5 LIG 1 -2.839 -4.338 -3.313 1.00 0.00 LIG
14562ATOM 6947 H6 LIG 1 -1.677 -6.172 -2.736 1.00 0.00 LIG
14563ATOM 6948 H7 LIG 1 -1.950 -7.362 -4.010 1.00 0.00 LIG
14564ATOM 6949 H8 LIG 1 -4.626 -2.881 -2.340 1.00 0.00 LIG
14565ATOM 6950 H9 LIG 1 -4.305 -4.367 -1.476 1.00 0.00 LIG
14566ATOM 6951 H10 LIG 1 -2.475 -8.933 -1.890 1.00 0.00 LIG
14567ATOM 6952 H11 LIG 1 -1.438 -7.749 -1.081 1.00 0.00 LIG
14568ATOM 6953 H12 LIG 1 -6.566 -4.252 -1.372 1.00 0.00 LIG
14569ATOM 6954 H13 LIG 1 -6.385 -5.369 -2.695 1.00 0.00 LIG
14570ATOM 6955 H14 LIG 1 0.294 -8.090 -2.868 1.00 0.00 LIG
14571ATOM 6956 H15 LIG 1 -0.808 -9.270 -3.609 1.00 0.00 LIG
14572ATOM 6957 H16 LIG 1 -7.149 -2.456 -2.725 1.00 0.00 LIG
14573ATOM 6958 H17 LIG 1 -8.146 -3.832 -3.149 1.00 0.00 LIG
14574ATOM 6959 H18 LIG 1 -0.833 -10.556 -1.548 1.00 0.00 LIG
14575ATOM 6960 H19 LIG 1 0.355 -9.478 -0.814 1.00 0.00 LIG
14576ATOM 6961 H20 LIG 1 -6.532 -4.250 -5.072 1.00 0.00 LIG
14577ATOM 6962 H21 LIG 1 -5.825 -2.667 -4.696 1.00 0.00 LIG
14578ATOM 6963 H22 LIG 1 2.011 -10.195 -2.503 1.00 0.00 LIG
14579ATOM 6964 H23 LIG 1 0.775 -11.162 -3.321 1.00 0.00 LIG
14580ATOM 6965 H24 LIG 1 -8.795 -2.833 -5.015 1.00 0.00 LIG
14581ATOM 6966 H25 LIG 1 -7.807 -3.008 -6.462 1.00 0.00 LIG
14582ATOM 6967 H26 LIG 1 0.427 -12.486 -1.231 1.00 0.00 LIG
14583ATOM 6968 H27 LIG 1 1.663 -11.528 -0.437 1.00 0.00 LIG
14584ATOM 6969 H28 LIG 1 -8.372 -0.717 -6.301 1.00 0.00 LIG
14585ATOM 6970 H29 LIG 1 -6.658 -0.847 -5.905 1.00 0.00 LIG
14586ATOM 6971 H30 LIG 1 2.834 -13.454 -1.102 1.00 0.00 LIG
14587ATOM 6972 H31 LIG 1 3.267 -12.239 -2.336 1.00 0.00 LIG
14588ATOM 6973 H32 LIG 1 -7.048 -0.505 -3.597 1.00 0.00 LIG
14589ATOM 6974 H33 LIG 1 -8.794 -0.773 -3.757 1.00 0.00 LIG
14590ATOM 6975 H34 LIG 1 -8.043 0.689 -4.438 1.00 0.00 LIG
14591ATOM 6976 H35 LIG 1 2.591 -15.119 -4.184 1.00 0.00 LIG
14592TER
14593REMARK Energy: -42.2776
14594REMARK SimpleFitness: -42.2776
14595REMARK FullFitness: -1941.2783
14596REMARK InterFull: -36.8941
14597REMARK IntraFull: -19.5003
14598REMARK solvFull: -2224.53
14599REMARK surfFull: 339.646
14600REMARK extraFull: 0.0
14601REMARK deltaGcompsolvpol: -2224.53
14602REMARK deltaGcompsolvnonpol: 339.646
14603REMARK deltaGprotsolvpol: -2238.93
14604REMARK deltaGprotsolvnonpol: 342.183
14605REMARK deltaGligsolvpol: -5.23503
14606REMARK deltaGligsolvnonpol: 8.41115
14607REMARK deltaGvdw: -36.8941
14608REMARK deltaGelec: 0.0
14609REMARK deltaG: -7.314221
14610REMARK Cluster: 28
14611REMARK ClusterRank: 3
14612ATOM 6921 O LIG 1 2.165 -14.427 -2.292 1.00 0.00 LIG
14613ATOM 6922 O1 LIG 1 0.014 -13.735 -2.157 1.00 0.00 LIG
14614ATOM 6923 C LIG 1 -4.710 -7.337 -2.785 1.00 0.00 LIG
14615ATOM 6924 C1 LIG 1 -3.559 -6.870 -1.936 1.00 0.00 LIG
14616ATOM 6925 C2 LIG 1 -5.279 -6.198 -3.619 1.00 0.00 LIG
14617ATOM 6926 C3 LIG 1 -2.322 -6.654 -2.781 1.00 0.00 LIG
14618ATOM 6927 C4 LIG 1 -6.760 -6.415 -3.901 1.00 0.00 LIG
14619ATOM 6928 C5 LIG 1 -1.519 -7.917 -3.054 1.00 0.00 LIG
14620ATOM 6929 C6 LIG 1 -7.166 -6.055 -5.326 1.00 0.00 LIG
14621ATOM 6930 C7 LIG 1 -0.954 -8.460 -1.759 1.00 0.00 LIG
14622ATOM 6931 C8 LIG 1 -6.760 -4.675 -5.821 1.00 0.00 LIG
14623ATOM 6932 C9 LIG 1 0.403 -9.097 -1.929 1.00 0.00 LIG
14624ATOM 6933 C10 LIG 1 -7.771 -3.608 -5.450 1.00 0.00 LIG
14625ATOM 6934 C11 LIG 1 0.306 -10.554 -2.320 1.00 0.00 LIG
14626ATOM 6935 C12 LIG 1 -7.542 -2.950 -4.101 1.00 0.00 LIG
14627ATOM 6936 C13 LIG 1 1.696 -11.168 -2.314 1.00 0.00 LIG
14628ATOM 6937 C14 LIG 1 -6.452 -1.899 -4.156 1.00 0.00 LIG
14629ATOM 6938 C15 LIG 1 1.782 -12.309 -1.317 1.00 0.00 LIG
14630ATOM 6939 C16 LIG 1 -5.150 -2.413 -3.577 1.00 0.00 LIG
14631ATOM 6940 C17 LIG 1 1.196 -13.567 -1.898 1.00 0.00 LIG
14632ATOM 6941 H LIG 1 -5.495 -7.764 -2.169 1.00 0.00 LIG
14633ATOM 6942 H1 LIG 1 -4.356 -8.159 -3.398 1.00 0.00 LIG
14634ATOM 6943 H2 LIG 1 -3.376 -7.599 -1.144 1.00 0.00 LIG
14635ATOM 6944 H3 LIG 1 -3.834 -5.930 -1.451 1.00 0.00 LIG
14636ATOM 6945 H4 LIG 1 -4.711 -6.118 -4.549 1.00 0.00 LIG
14637ATOM 6946 H5 LIG 1 -5.162 -5.253 -3.083 1.00 0.00 LIG
14638ATOM 6947 H6 LIG 1 -1.683 -5.948 -2.248 1.00 0.00 LIG
14639ATOM 6948 H7 LIG 1 -2.586 -6.186 -3.732 1.00 0.00 LIG
14640ATOM 6949 H8 LIG 1 -7.352 -5.839 -3.186 1.00 0.00 LIG
14641ATOM 6950 H9 LIG 1 -7.011 -7.466 -3.736 1.00 0.00 LIG
14642ATOM 6951 H10 LIG 1 -0.701 -7.666 -3.734 1.00 0.00 LIG
14643ATOM 6952 H11 LIG 1 -2.135 -8.676 -3.546 1.00 0.00 LIG
14644ATOM 6953 H12 LIG 1 -8.248 -6.179 -5.429 1.00 0.00 LIG
14645ATOM 6954 H13 LIG 1 -6.713 -6.783 -5.999 1.00 0.00 LIG
14646ATOM 6955 H14 LIG 1 -1.652 -9.183 -1.332 1.00 0.00 LIG
14647ATOM 6956 H15 LIG 1 -0.845 -7.638 -1.048 1.00 0.00 LIG
14648ATOM 6957 H16 LIG 1 -6.747 -4.727 -6.913 1.00 0.00 LIG
14649ATOM 6958 H17 LIG 1 -5.749 -4.404 -5.520 1.00 0.00 LIG
14650ATOM 6959 H18 LIG 1 0.927 -9.032 -0.974 1.00 0.00 LIG
14651ATOM 6960 H19 LIG 1 0.991 -8.544 -2.662 1.00 0.00 LIG
14652ATOM 6961 H20 LIG 1 -8.764 -4.059 -5.466 1.00 0.00 LIG
14653ATOM 6962 H21 LIG 1 -7.764 -2.830 -6.218 1.00 0.00 LIG
14654ATOM 6963 H22 LIG 1 -0.145 -10.648 -3.311 1.00 0.00 LIG
14655ATOM 6964 H23 LIG 1 -0.344 -11.082 -1.623 1.00 0.00 LIG
14656ATOM 6965 H24 LIG 1 -7.340 -3.685 -3.320 1.00 0.00 LIG
14657ATOM 6966 H25 LIG 1 -8.471 -2.441 -3.832 1.00 0.00 LIG
14658ATOM 6967 H26 LIG 1 2.431 -10.406 -2.041 1.00 0.00 LIG
14659ATOM 6968 H27 LIG 1 1.949 -11.517 -3.320 1.00 0.00 LIG
14660ATOM 6969 H28 LIG 1 -6.774 -1.037 -3.567 1.00 0.00 LIG
14661ATOM 6970 H29 LIG 1 -6.307 -1.543 -5.178 1.00 0.00 LIG
14662ATOM 6971 H30 LIG 1 1.251 -12.069 -0.393 1.00 0.00 LIG
14663ATOM 6972 H31 LIG 1 2.828 -12.487 -1.047 1.00 0.00 LIG
14664ATOM 6973 H32 LIG 1 -4.712 -3.189 -4.206 1.00 0.00 LIG
14665ATOM 6974 H33 LIG 1 -5.313 -2.838 -2.584 1.00 0.00 LIG
14666ATOM 6975 H34 LIG 1 -4.427 -1.598 -3.492 1.00 0.00 LIG
14667ATOM 6976 H35 LIG 1 1.755 -15.191 -2.748 1.00 0.00 LIG
14668TER
14669REMARK Energy: -60.7653
14670REMARK SimpleFitness: -60.7653
14671REMARK FullFitness: -1960.1515
14672REMARK InterFull: -52.6709
14673REMARK IntraFull: -26.6737
14674REMARK solvFull: -2220.54
14675REMARK surfFull: 339.733
14676REMARK extraFull: 0.0
14677REMARK deltaGcompsolvpol: -2220.54
14678REMARK deltaGcompsolvnonpol: 339.733
14679REMARK deltaGprotsolvpol: -2238.93
14680REMARK deltaGprotsolvnonpol: 342.183
14681REMARK deltaGligsolvpol: -5.38538
14682REMARK deltaGligsolvnonpol: 8.2187
14683REMARK deltaGvdw: -52.6709
14684REMARK deltaGelec: 0.0
14685REMARK deltaG: -8.52688
14686REMARK Cluster: 29
14687REMARK ClusterRank: 0
14688ATOM 6921 O LIG 1 -8.215 -7.205 -3.971 1.00 0.00 LIG
14689ATOM 6922 O1 LIG 1 -9.644 -6.450 -5.561 1.00 0.00 LIG
14690ATOM 6923 C LIG 1 -1.905 -8.512 -3.363 1.00 0.00 LIG
14691ATOM 6924 C1 LIG 1 -3.041 -8.330 -2.370 1.00 0.00 LIG
14692ATOM 6925 C2 LIG 1 -0.551 -8.142 -2.777 1.00 0.00 LIG
14693ATOM 6926 C3 LIG 1 -3.295 -6.880 -1.995 1.00 0.00 LIG
14694ATOM 6927 C4 LIG 1 0.011 -9.104 -1.747 1.00 0.00 LIG
14695ATOM 6928 C5 LIG 1 -4.043 -6.157 -3.089 1.00 0.00 LIG
14696ATOM 6929 C6 LIG 1 0.227 -10.526 -2.251 1.00 0.00 LIG
14697ATOM 6930 C7 LIG 1 -4.247 -4.709 -2.696 1.00 0.00 LIG
14698ATOM 6931 C8 LIG 1 1.683 -10.951 -2.138 1.00 0.00 LIG
14699ATOM 6932 C9 LIG 1 -5.177 -4.042 -3.684 1.00 0.00 LIG
14700ATOM 6933 C10 LIG 1 1.824 -12.340 -1.540 1.00 0.00 LIG
14701ATOM 6934 C11 LIG 1 -6.625 -4.327 -3.327 1.00 0.00 LIG
14702ATOM 6935 C12 LIG 1 1.224 -13.444 -2.394 1.00 0.00 LIG
14703ATOM 6936 C13 LIG 1 -7.508 -4.208 -4.553 1.00 0.00 LIG
14704ATOM 6937 C14 LIG 1 1.968 -13.608 -3.703 1.00 0.00 LIG
14705ATOM 6938 C15 LIG 1 -7.445 -5.473 -5.402 1.00 0.00 LIG
14706ATOM 6939 C16 LIG 1 1.421 -14.805 -4.444 1.00 0.00 LIG
14707ATOM 6940 C17 LIG 1 -8.540 -6.442 -5.041 1.00 0.00 LIG
14708ATOM 6941 H LIG 1 -2.090 -7.885 -4.239 1.00 0.00 LIG
14709ATOM 6942 H1 LIG 1 -1.898 -9.545 -3.717 1.00 0.00 LIG
14710ATOM 6943 H2 LIG 1 -2.829 -8.911 -1.472 1.00 0.00 LIG
14711ATOM 6944 H3 LIG 1 -3.960 -8.735 -2.799 1.00 0.00 LIG
14712ATOM 6945 H4 LIG 1 -0.635 -7.175 -2.294 1.00 0.00 LIG
14713ATOM 6946 H5 LIG 1 0.175 -8.003 -3.577 1.00 0.00 LIG
14714ATOM 6947 H6 LIG 1 -2.372 -6.347 -1.764 1.00 0.00 LIG
14715ATOM 6948 H7 LIG 1 -3.900 -6.856 -1.087 1.00 0.00 LIG
14716ATOM 6949 H8 LIG 1 -0.673 -9.129 -0.899 1.00 0.00 LIG
14717ATOM 6950 H9 LIG 1 0.948 -8.689 -1.369 1.00 0.00 LIG
14718ATOM 6951 H10 LIG 1 -5.004 -6.651 -3.253 1.00 0.00 LIG
14719ATOM 6952 H11 LIG 1 -3.490 -6.201 -4.031 1.00 0.00 LIG
14720ATOM 6953 H12 LIG 1 -0.105 -10.643 -3.284 1.00 0.00 LIG
14721ATOM 6954 H13 LIG 1 -0.384 -11.199 -1.648 1.00 0.00 LIG
14722ATOM 6955 H14 LIG 1 -3.278 -4.203 -2.700 1.00 0.00 LIG
14723ATOM 6956 H15 LIG 1 -4.655 -4.637 -1.684 1.00 0.00 LIG
14724ATOM 6957 H16 LIG 1 2.236 -10.252 -1.513 1.00 0.00 LIG
14725ATOM 6958 H17 LIG 1 2.157 -10.913 -3.119 1.00 0.00 LIG
14726ATOM 6959 H18 LIG 1 -4.943 -4.389 -4.694 1.00 0.00 LIG
14727ATOM 6960 H19 LIG 1 -5.019 -2.960 -3.665 1.00 0.00 LIG
14728ATOM 6961 H20 LIG 1 1.345 -12.350 -0.558 1.00 0.00 LIG
14729ATOM 6962 H21 LIG 1 2.885 -12.551 -1.382 1.00 0.00 LIG
14730ATOM 6963 H22 LIG 1 -6.945 -3.604 -2.572 1.00 0.00 LIG
14731ATOM 6964 H23 LIG 1 -6.735 -5.320 -2.886 1.00 0.00 LIG
14732ATOM 6965 H24 LIG 1 0.165 -13.259 -2.587 1.00 0.00 LIG
14733ATOM 6966 H25 LIG 1 1.285 -14.382 -1.837 1.00 0.00 LIG
14734ATOM 6967 H26 LIG 1 -7.171 -3.354 -5.146 1.00 0.00 LIG
14735ATOM 6968 H27 LIG 1 -8.535 -4.002 -4.236 1.00 0.00 LIG
14736ATOM 6969 H28 LIG 1 3.035 -13.749 -3.509 1.00 0.00 LIG
14737ATOM 6970 H29 LIG 1 1.854 -12.717 -4.325 1.00 0.00 LIG
14738ATOM 6971 H30 LIG 1 -6.474 -5.973 -5.338 1.00 0.00 LIG
14739ATOM 6972 H31 LIG 1 -7.601 -5.218 -6.453 1.00 0.00 LIG
14740ATOM 6973 H32 LIG 1 0.355 -14.673 -4.648 1.00 0.00 LIG
14741ATOM 6974 H33 LIG 1 1.546 -15.713 -3.848 1.00 0.00 LIG
14742ATOM 6975 H34 LIG 1 1.944 -14.937 -5.395 1.00 0.00 LIG
14743ATOM 6976 H35 LIG 1 -9.008 -7.708 -3.666 1.00 0.00 LIG
14744TER
14745REMARK Energy: -51.6044
14746REMARK SimpleFitness: -51.6044
14747REMARK FullFitness: -1959.8972
14748REMARK InterFull: -29.3431
14749REMARK IntraFull: -35.9351
14750REMARK solvFull: -2235.44
14751REMARK surfFull: 340.821
14752REMARK extraFull: 0.0
14753REMARK deltaGcompsolvpol: -2235.44
14754REMARK deltaGcompsolvnonpol: 340.821
14755REMARK deltaGprotsolvpol: -2238.93
14756REMARK deltaGprotsolvnonpol: 342.183
14757REMARK deltaGligsolvpol: -5.34235
14758REMARK deltaGligsolvnonpol: 8.6568
14759REMARK deltaGvdw: -29.3431
14760REMARK deltaGelec: 0.0
14761REMARK deltaG: -7.1730967
14762REMARK Cluster: 30
14763REMARK ClusterRank: 0
14764ATOM 6921 O LIG 1 2.966 22.085 4.801 1.00 0.00 LIG
14765ATOM 6922 O1 LIG 1 1.440 22.613 6.380 1.00 0.00 LIG
14766ATOM 6923 C LIG 1 3.612 14.257 9.623 1.00 0.00 LIG
14767ATOM 6924 C1 LIG 1 3.683 15.498 8.753 1.00 0.00 LIG
14768ATOM 6925 C2 LIG 1 4.501 14.380 10.850 1.00 0.00 LIG
14769ATOM 6926 C3 LIG 1 2.842 15.277 7.517 1.00 0.00 LIG
14770ATOM 6927 C4 LIG 1 5.974 14.310 10.497 1.00 0.00 LIG
14771ATOM 6928 C5 LIG 1 2.805 16.501 6.628 1.00 0.00 LIG
14772ATOM 6929 C6 LIG 1 6.385 12.887 10.160 1.00 0.00 LIG
14773ATOM 6930 C7 LIG 1 1.874 17.558 7.193 1.00 0.00 LIG
14774ATOM 6931 C8 LIG 1 7.729 12.838 9.456 1.00 0.00 LIG
14775ATOM 6932 C9 LIG 1 1.911 18.817 6.353 1.00 0.00 LIG
14776ATOM 6933 C10 LIG 1 7.731 13.516 8.093 1.00 0.00 LIG
14777ATOM 6934 C11 LIG 1 1.111 18.660 5.073 1.00 0.00 LIG
14778ATOM 6935 C12 LIG 1 6.709 12.909 7.151 1.00 0.00 LIG
14779ATOM 6936 C13 LIG 1 1.369 19.797 4.099 1.00 0.00 LIG
14780ATOM 6937 C14 LIG 1 6.915 13.422 5.744 1.00 0.00 LIG
14781ATOM 6938 C15 LIG 1 0.813 21.130 4.587 1.00 0.00 LIG
14782ATOM 6939 C16 LIG 1 6.468 14.858 5.596 1.00 0.00 LIG
14783ATOM 6940 C17 LIG 1 1.772 21.937 5.421 1.00 0.00 LIG
14784ATOM 6941 H LIG 1 3.875 13.378 9.032 1.00 0.00 LIG
14785ATOM 6942 H1 LIG 1 2.579 14.116 9.948 1.00 0.00 LIG
14786ATOM 6943 H2 LIG 1 4.709 15.709 8.445 1.00 0.00 LIG
14787ATOM 6944 H3 LIG 1 3.326 16.359 9.322 1.00 0.00 LIG
14788ATOM 6945 H4 LIG 1 4.262 13.581 11.557 1.00 0.00 LIG
14789ATOM 6946 H5 LIG 1 4.293 15.332 11.346 1.00 0.00 LIG
14790ATOM 6947 H6 LIG 1 1.830 15.007 7.815 1.00 0.00 LIG
14791ATOM 6948 H7 LIG 1 3.255 14.435 6.955 1.00 0.00 LIG
14792ATOM 6949 H8 LIG 1 6.570 14.646 11.346 1.00 0.00 LIG
14793ATOM 6950 H9 LIG 1 6.194 14.999 9.683 1.00 0.00 LIG
14794ATOM 6951 H10 LIG 1 2.457 16.201 5.637 1.00 0.00 LIG
14795ATOM 6952 H11 LIG 1 3.813 16.909 6.512 1.00 0.00 LIG
14796ATOM 6953 H12 LIG 1 5.629 12.385 9.555 1.00 0.00 LIG
14797ATOM 6954 H13 LIG 1 6.451 12.319 11.092 1.00 0.00 LIG
14798ATOM 6955 H14 LIG 1 2.177 17.811 8.212 1.00 0.00 LIG
14799ATOM 6956 H15 LIG 1 0.852 17.172 7.240 1.00 0.00 LIG
14800ATOM 6957 H16 LIG 1 8.021 11.792 9.328 1.00 0.00 LIG
14801ATOM 6958 H17 LIG 1 8.485 13.309 10.090 1.00 0.00 LIG
14802ATOM 6959 H18 LIG 1 2.948 19.074 6.120 1.00 0.00 LIG
14803ATOM 6960 H19 LIG 1 1.491 19.637 6.940 1.00 0.00 LIG
14804ATOM 6961 H20 LIG 1 8.723 13.409 7.652 1.00 0.00 LIG
14805ATOM 6962 H21 LIG 1 7.559 14.589 8.198 1.00 0.00 LIG
14806ATOM 6963 H22 LIG 1 0.045 18.607 5.312 1.00 0.00 LIG
14807ATOM 6964 H23 LIG 1 1.375 17.723 4.579 1.00 0.00 LIG
14808ATOM 6965 H24 LIG 1 5.692 13.138 7.477 1.00 0.00 LIG
14809ATOM 6966 H25 LIG 1 6.822 11.821 7.155 1.00 0.00 LIG
14810ATOM 6967 H26 LIG 1 0.862 19.546 3.163 1.00 0.00 LIG
14811ATOM 6968 H27 LIG 1 2.438 19.850 3.877 1.00 0.00 LIG
14812ATOM 6969 H28 LIG 1 6.343 12.803 5.055 1.00 0.00 LIG
14813ATOM 6970 H29 LIG 1 7.967 13.330 5.473 1.00 0.00 LIG
14814ATOM 6971 H30 LIG 1 -0.092 20.963 5.176 1.00 0.00 LIG
14815ATOM 6972 H31 LIG 1 0.551 21.754 3.730 1.00 0.00 LIG
14816ATOM 6973 H32 LIG 1 7.064 15.526 6.223 1.00 0.00 LIG
14817ATOM 6974 H33 LIG 1 5.419 14.960 5.882 1.00 0.00 LIG
14818ATOM 6975 H34 LIG 1 6.575 15.178 4.557 1.00 0.00 LIG
14819ATOM 6976 H35 LIG 1 3.511 22.738 5.289 1.00 0.00 LIG
14820TER
14821REMARK Energy: -51.0503
14822REMARK SimpleFitness: -51.0503
14823REMARK FullFitness: -1959.5098
14824REMARK InterFull: -29.1431
14825REMARK IntraFull: -35.5736
14826REMARK solvFull: -2235.73
14827REMARK surfFull: 340.937
14828REMARK extraFull: 0.0
14829REMARK deltaGcompsolvpol: -2235.73
14830REMARK deltaGcompsolvnonpol: 340.937
14831REMARK deltaGprotsolvpol: -2238.93
14832REMARK deltaGprotsolvnonpol: 342.183
14833REMARK deltaGligsolvpol: -5.34445
14834REMARK deltaGligsolvnonpol: 8.65822
14835REMARK deltaGvdw: -29.1431
14836REMARK deltaGelec: 0.0
14837REMARK deltaG: -7.1609597
14838REMARK Cluster: 30
14839REMARK ClusterRank: 1
14840ATOM 6921 O LIG 1 3.037 21.317 3.602 1.00 0.00 LIG
14841ATOM 6922 O1 LIG 1 2.465 22.182 5.611 1.00 0.00 LIG
14842ATOM 6923 C LIG 1 3.685 14.159 9.729 1.00 0.00 LIG
14843ATOM 6924 C1 LIG 1 3.748 15.340 8.781 1.00 0.00 LIG
14844ATOM 6925 C2 LIG 1 4.604 14.345 10.925 1.00 0.00 LIG
14845ATOM 6926 C3 LIG 1 2.841 15.067 7.605 1.00 0.00 LIG
14846ATOM 6927 C4 LIG 1 6.070 14.314 10.536 1.00 0.00 LIG
14847ATOM 6928 C5 LIG 1 2.804 16.216 6.619 1.00 0.00 LIG
14848ATOM 6929 C6 LIG 1 6.517 12.904 10.194 1.00 0.00 LIG
14849ATOM 6930 C7 LIG 1 2.096 17.426 7.198 1.00 0.00 LIG
14850ATOM 6931 C8 LIG 1 7.839 12.905 9.449 1.00 0.00 LIG
14851ATOM 6932 C9 LIG 1 2.045 18.545 6.183 1.00 0.00 LIG
14852ATOM 6933 C10 LIG 1 7.756 13.544 8.071 1.00 0.00 LIG
14853ATOM 6934 C11 LIG 1 0.905 18.349 5.202 1.00 0.00 LIG
14854ATOM 6935 C12 LIG 1 6.766 12.832 7.171 1.00 0.00 LIG
14855ATOM 6936 C13 LIG 1 0.996 19.304 4.024 1.00 0.00 LIG
14856ATOM 6937 C14 LIG 1 6.931 13.307 5.746 1.00 0.00 LIG
14857ATOM 6938 C15 LIG 1 0.899 20.767 4.446 1.00 0.00 LIG
14858ATOM 6939 C16 LIG 1 6.272 14.648 5.525 1.00 0.00 LIG
14859ATOM 6940 C17 LIG 1 2.232 21.422 4.685 1.00 0.00 LIG
14860ATOM 6941 H LIG 1 3.926 13.241 9.187 1.00 0.00 LIG
14861ATOM 6942 H1 LIG 1 2.658 14.049 10.085 1.00 0.00 LIG
14862ATOM 6943 H2 LIG 1 4.762 15.502 8.409 1.00 0.00 LIG
14863ATOM 6944 H3 LIG 1 3.443 16.243 9.315 1.00 0.00 LIG
14864ATOM 6945 H4 LIG 1 4.409 13.560 11.661 1.00 0.00 LIG
14865ATOM 6946 H5 LIG 1 4.378 15.303 11.400 1.00 0.00 LIG
14866ATOM 6947 H6 LIG 1 1.837 14.868 7.973 1.00 0.00 LIG
14867ATOM 6948 H7 LIG 1 3.185 14.165 7.093 1.00 0.00 LIG
14868ATOM 6949 H8 LIG 1 6.677 14.673 11.367 1.00 0.00 LIG
14869ATOM 6950 H9 LIG 1 6.253 15.008 9.719 1.00 0.00 LIG
14870ATOM 6951 H10 LIG 1 2.285 15.884 5.716 1.00 0.00 LIG
14871ATOM 6952 H11 LIG 1 3.822 16.488 6.327 1.00 0.00 LIG
14872ATOM 6953 H12 LIG 1 5.762 12.372 9.616 1.00 0.00 LIG
14873ATOM 6954 H13 LIG 1 6.634 12.346 11.127 1.00 0.00 LIG
14874ATOM 6955 H14 LIG 1 2.637 17.782 8.078 1.00 0.00 LIG
14875ATOM 6956 H15 LIG 1 1.085 17.162 7.514 1.00 0.00 LIG
14876ATOM 6957 H16 LIG 1 8.182 11.873 9.339 1.00 0.00 LIG
14877ATOM 6958 H17 LIG 1 8.589 13.433 10.044 1.00 0.00 LIG
14878ATOM 6959 H18 LIG 1 2.997 18.608 5.650 1.00 0.00 LIG
14879ATOM 6960 H19 LIG 1 1.899 19.487 6.718 1.00 0.00 LIG
14880ATOM 6961 H20 LIG 1 8.745 13.503 7.609 1.00 0.00 LIG
14881ATOM 6962 H21 LIG 1 7.500 14.602 8.146 1.00 0.00 LIG
14882ATOM 6963 H22 LIG 1 -0.047 18.491 5.720 1.00 0.00 LIG
14883ATOM 6964 H23 LIG 1 0.910 17.325 4.818 1.00 0.00 LIG
14884ATOM 6965 H24 LIG 1 5.738 13.001 7.501 1.00 0.00 LIG
14885ATOM 6966 H25 LIG 1 6.957 11.756 7.215 1.00 0.00 LIG
14886ATOM 6967 H26 LIG 1 0.156 19.084 3.359 1.00 0.00 LIG
14887ATOM 6968 H27 LIG 1 1.910 19.097 3.461 1.00 0.00 LIG
14888ATOM 6969 H28 LIG 1 6.485 12.576 5.072 1.00 0.00 LIG
14889ATOM 6970 H29 LIG 1 7.991 13.371 5.503 1.00 0.00 LIG
14890ATOM 6971 H30 LIG 1 0.300 20.859 5.356 1.00 0.00 LIG
14891ATOM 6972 H31 LIG 1 0.411 21.349 3.663 1.00 0.00 LIG
14892ATOM 6973 H32 LIG 1 6.695 15.411 6.182 1.00 0.00 LIG
14893ATOM 6974 H33 LIG 1 5.200 14.577 5.723 1.00 0.00 LIG
14894ATOM 6975 H34 LIG 1 6.409 14.969 4.489 1.00 0.00 LIG
14895ATOM 6976 H35 LIG 1 3.834 21.873 3.728 1.00 0.00 LIG
14896TER
14897REMARK Energy: -51.0303
14898REMARK SimpleFitness: -51.0303
14899REMARK FullFitness: -1959.4423
14900REMARK InterFull: -29.3198
14901REMARK IntraFull: -35.3946
14902REMARK solvFull: -2235.66
14903REMARK surfFull: 340.932
14904REMARK extraFull: 0.0
14905REMARK deltaGcompsolvpol: -2235.66
14906REMARK deltaGcompsolvnonpol: 340.932
14907REMARK deltaGprotsolvpol: -2238.93
14908REMARK deltaGprotsolvnonpol: 342.183
14909REMARK deltaGligsolvpol: -5.33872
14910REMARK deltaGligsolvnonpol: 8.67251
14911REMARK deltaGvdw: -29.3198
14912REMARK deltaGelec: 0.0
14913REMARK deltaG: -7.175563
14914REMARK Cluster: 30
14915REMARK ClusterRank: 2
14916ATOM 6921 O LIG 1 2.926 20.971 3.149 1.00 0.00 LIG
14917ATOM 6922 O1 LIG 1 2.788 21.969 5.173 1.00 0.00 LIG
14918ATOM 6923 C LIG 1 3.719 14.139 9.759 1.00 0.00 LIG
14919ATOM 6924 C1 LIG 1 3.773 15.300 8.787 1.00 0.00 LIG
14920ATOM 6925 C2 LIG 1 4.647 14.352 10.944 1.00 0.00 LIG
14921ATOM 6926 C3 LIG 1 2.846 15.010 7.632 1.00 0.00 LIG
14922ATOM 6927 C4 LIG 1 6.110 14.337 10.543 1.00 0.00 LIG
14923ATOM 6928 C5 LIG 1 2.812 16.129 6.613 1.00 0.00 LIG
14924ATOM 6929 C6 LIG 1 6.572 12.930 10.211 1.00 0.00 LIG
14925ATOM 6930 C7 LIG 1 2.200 17.393 7.184 1.00 0.00 LIG
14926ATOM 6931 C8 LIG 1 7.885 12.937 9.451 1.00 0.00 LIG
14927ATOM 6932 C9 LIG 1 2.099 18.455 6.114 1.00 0.00 LIG
14928ATOM 6933 C10 LIG 1 7.781 13.558 8.066 1.00 0.00 LIG
14929ATOM 6934 C11 LIG 1 0.847 18.273 5.276 1.00 0.00 LIG
14930ATOM 6935 C12 LIG 1 6.781 12.829 7.190 1.00 0.00 LIG
14931ATOM 6936 C13 LIG 1 0.856 19.154 4.039 1.00 0.00 LIG
14932ATOM 6937 C14 LIG 1 6.939 13.266 5.752 1.00 0.00 LIG
14933ATOM 6938 C15 LIG 1 0.939 20.639 4.383 1.00 0.00 LIG
14934ATOM 6939 C16 LIG 1 6.294 14.607 5.497 1.00 0.00 LIG
14935ATOM 6940 C17 LIG 1 2.338 21.190 4.348 1.00 0.00 LIG
14936ATOM 6941 H LIG 1 3.958 13.211 9.236 1.00 0.00 LIG
14937ATOM 6942 H1 LIG 1 2.695 14.034 10.126 1.00 0.00 LIG
14938ATOM 6943 H2 LIG 1 4.781 15.448 8.395 1.00 0.00 LIG
14939ATOM 6944 H3 LIG 1 3.482 16.215 9.309 1.00 0.00 LIG
14940ATOM 6945 H4 LIG 1 4.469 13.575 11.692 1.00 0.00 LIG
14941ATOM 6946 H5 LIG 1 4.412 15.313 11.409 1.00 0.00 LIG
14942ATOM 6947 H6 LIG 1 1.843 14.838 8.019 1.00 0.00 LIG
14943ATOM 6948 H7 LIG 1 3.166 14.087 7.140 1.00 0.00 LIG
14944ATOM 6949 H8 LIG 1 6.720 14.712 11.365 1.00 0.00 LIG
14945ATOM 6950 H9 LIG 1 6.279 15.026 9.717 1.00 0.00 LIG
14946ATOM 6951 H10 LIG 1 2.232 15.797 5.748 1.00 0.00 LIG
14947ATOM 6952 H11 LIG 1 3.824 16.342 6.261 1.00 0.00 LIG
14948ATOM 6953 H12 LIG 1 5.817 12.383 9.645 1.00 0.00 LIG
14949ATOM 6954 H13 LIG 1 6.705 12.381 11.147 1.00 0.00 LIG
14950ATOM 6955 H14 LIG 1 2.832 17.774 7.989 1.00 0.00 LIG
14951ATOM 6956 H15 LIG 1 1.212 17.187 7.604 1.00 0.00 LIG
14952ATOM 6957 H16 LIG 1 8.237 11.906 9.348 1.00 0.00 LIG
14953ATOM 6958 H17 LIG 1 8.637 13.478 10.031 1.00 0.00 LIG
14954ATOM 6959 H18 LIG 1 2.988 18.428 5.478 1.00 0.00 LIG
14955ATOM 6960 H19 LIG 1 2.065 19.432 6.601 1.00 0.00 LIG
14956ATOM 6961 H20 LIG 1 8.763 13.515 7.591 1.00 0.00 LIG
14957ATOM 6962 H21 LIG 1 7.521 14.617 8.131 1.00 0.00 LIG
14958ATOM 6963 H22 LIG 1 -0.032 18.502 5.885 1.00 0.00 LIG
14959ATOM 6964 H23 LIG 1 0.752 17.231 4.960 1.00 0.00 LIG
14960ATOM 6965 H24 LIG 1 5.757 13.013 7.522 1.00 0.00 LIG
14961ATOM 6966 H25 LIG 1 6.965 11.754 7.259 1.00 0.00 LIG
14962ATOM 6967 H26 LIG 1 -0.080 18.977 3.502 1.00 0.00 LIG
14963ATOM 6968 H27 LIG 1 1.668 18.838 3.379 1.00 0.00 LIG
14964ATOM 6969 H28 LIG 1 6.480 12.522 5.103 1.00 0.00 LIG
14965ATOM 6970 H29 LIG 1 7.998 13.310 5.499 1.00 0.00 LIG
14966ATOM 6971 H30 LIG 1 0.518 20.824 5.375 1.00 0.00 LIG
14967ATOM 6972 H31 LIG 1 0.365 21.223 3.664 1.00 0.00 LIG
14968ATOM 6973 H32 LIG 1 6.734 15.384 6.128 1.00 0.00 LIG
14969ATOM 6974 H33 LIG 1 5.224 14.555 5.709 1.00 0.00 LIG
14970ATOM 6975 H34 LIG 1 6.425 14.896 4.451 1.00 0.00 LIG
14971ATOM 6976 H35 LIG 1 3.772 21.464 3.101 1.00 0.00 LIG
14972TER
14973REMARK Energy: -59.7419
14974REMARK SimpleFitness: -59.7419
14975REMARK FullFitness: -1959.7498
14976REMARK InterFull: -40.4986
14977REMARK IntraFull: -34.4121
14978REMARK solvFull: -2225.58
14979REMARK surfFull: 340.741
14980REMARK extraFull: 0.0
14981REMARK deltaGcompsolvpol: -2225.58
14982REMARK deltaGcompsolvnonpol: 340.741
14983REMARK deltaGprotsolvpol: -2238.93
14984REMARK deltaGprotsolvnonpol: 342.183
14985REMARK deltaGligsolvpol: -5.24928
14986REMARK deltaGligsolvnonpol: 8.19315
14987REMARK deltaGvdw: -40.4986
14988REMARK deltaGelec: 0.0
14989REMARK deltaG: -7.5943875
14990REMARK Cluster: 31
14991REMARK ClusterRank: 0
14992ATOM 6921 O LIG 1 0.407 -18.686 -9.857 1.00 0.00 LIG
14993ATOM 6922 O1 LIG 1 -1.136 -18.819 -8.198 1.00 0.00 LIG
14994ATOM 6923 C LIG 1 1.529 -12.576 -3.505 1.00 0.00 LIG
14995ATOM 6924 C1 LIG 1 2.700 -13.522 -3.331 1.00 0.00 LIG
14996ATOM 6925 C2 LIG 1 0.784 -12.411 -2.201 1.00 0.00 LIG
14997ATOM 6926 C3 LIG 1 3.545 -13.647 -4.591 1.00 0.00 LIG
14998ATOM 6927 C4 LIG 1 1.303 -11.219 -1.417 1.00 0.00 LIG
14999ATOM 6928 C5 LIG 1 2.761 -13.982 -5.852 1.00 0.00 LIG
15000ATOM 6929 C6 LIG 1 0.918 -9.852 -1.975 1.00 0.00 LIG
15001ATOM 6930 C7 LIG 1 1.854 -15.196 -5.732 1.00 0.00 LIG
15002ATOM 6931 C8 LIG 1 -0.555 -9.693 -2.297 1.00 0.00 LIG
15003ATOM 6932 C9 LIG 1 2.644 -16.483 -5.630 1.00 0.00 LIG
15004ATOM 6933 C10 LIG 1 -0.878 -8.248 -2.590 1.00 0.00 LIG
15005ATOM 6934 C11 LIG 1 1.750 -17.661 -5.289 1.00 0.00 LIG
15006ATOM 6935 C12 LIG 1 -2.376 -8.070 -2.681 1.00 0.00 LIG
15007ATOM 6936 C13 LIG 1 0.614 -17.900 -6.271 1.00 0.00 LIG
15008ATOM 6937 C14 LIG 1 -2.688 -6.649 -3.081 1.00 0.00 LIG
15009ATOM 6938 C15 LIG 1 1.131 -18.148 -7.680 1.00 0.00 LIG
15010ATOM 6939 C16 LIG 1 -4.147 -6.351 -2.862 1.00 0.00 LIG
15011ATOM 6940 C17 LIG 1 -0.004 -18.557 -8.574 1.00 0.00 LIG
15012ATOM 6941 H LIG 1 0.833 -12.972 -4.247 1.00 0.00 LIG
15013ATOM 6942 H1 LIG 1 1.891 -11.619 -3.871 1.00 0.00 LIG
15014ATOM 6943 H2 LIG 1 2.335 -14.506 -3.024 1.00 0.00 LIG
15015ATOM 6944 H3 LIG 1 3.333 -13.156 -2.520 1.00 0.00 LIG
15016ATOM 6945 H4 LIG 1 0.905 -13.318 -1.602 1.00 0.00 LIG
15017ATOM 6946 H5 LIG 1 -0.283 -12.310 -2.398 1.00 0.00 LIG
15018ATOM 6947 H6 LIG 1 4.317 -14.402 -4.426 1.00 0.00 LIG
15019ATOM 6948 H7 LIG 1 4.068 -12.702 -4.758 1.00 0.00 LIG
15020ATOM 6949 H8 LIG 1 2.393 -11.275 -1.347 1.00 0.00 LIG
15021ATOM 6950 H9 LIG 1 0.930 -11.295 -0.396 1.00 0.00 LIG
15022ATOM 6951 H10 LIG 1 3.461 -14.139 -6.677 1.00 0.00 LIG
15023ATOM 6952 H11 LIG 1 2.153 -13.118 -6.126 1.00 0.00 LIG
15024ATOM 6953 H12 LIG 1 1.510 -9.642 -2.863 1.00 0.00 LIG
15025ATOM 6954 H13 LIG 1 1.191 -9.085 -1.247 1.00 0.00 LIG
15026ATOM 6955 H14 LIG 1 1.220 -15.230 -6.621 1.00 0.00 LIG
15027ATOM 6956 H15 LIG 1 1.181 -15.108 -4.877 1.00 0.00 LIG
15028ATOM 6957 H16 LIG 1 -1.161 -10.020 -1.456 1.00 0.00 LIG
15029ATOM 6958 H17 LIG 1 -0.832 -10.308 -3.157 1.00 0.00 LIG
15030ATOM 6959 H18 LIG 1 3.406 -16.399 -4.851 1.00 0.00 LIG
15031ATOM 6960 H19 LIG 1 3.168 -16.659 -6.571 1.00 0.00 LIG
15032ATOM 6961 H20 LIG 1 -0.398 -7.934 -3.521 1.00 0.00 LIG
15033ATOM 6962 H21 LIG 1 -0.487 -7.615 -1.788 1.00 0.00 LIG
15034ATOM 6963 H22 LIG 1 1.324 -17.501 -4.295 1.00 0.00 LIG
15035ATOM 6964 H23 LIG 1 2.367 -18.561 -5.227 1.00 0.00 LIG
15036ATOM 6965 H24 LIG 1 -2.834 -8.296 -1.714 1.00 0.00 LIG
15037ATOM 6966 H25 LIG 1 -2.799 -8.764 -3.413 1.00 0.00 LIG
15038ATOM 6967 H26 LIG 1 -0.083 -17.056 -6.270 1.00 0.00 LIG
15039ATOM 6968 H27 LIG 1 0.043 -18.767 -5.924 1.00 0.00 LIG
15040ATOM 6969 H28 LIG 1 -2.435 -6.502 -4.134 1.00 0.00 LIG
15041ATOM 6970 H29 LIG 1 -2.086 -5.953 -2.490 1.00 0.00 LIG
15042ATOM 6971 H30 LIG 1 1.879 -18.945 -7.670 1.00 0.00 LIG
15043ATOM 6972 H31 LIG 1 1.578 -17.237 -8.086 1.00 0.00 LIG
15044ATOM 6973 H32 LIG 1 -4.370 -6.410 -1.796 1.00 0.00 LIG
15045ATOM 6974 H33 LIG 1 -4.778 -7.071 -3.387 1.00 0.00 LIG
15046ATOM 6975 H34 LIG 1 -4.391 -5.344 -3.211 1.00 0.00 LIG
15047ATOM 6976 H35 LIG 1 -0.339 -18.993 -10.415 1.00 0.00 LIG
15048TER
15049REMARK Energy: -63.2644
15050REMARK SimpleFitness: -63.2644
15051REMARK FullFitness: -1959.404
15052REMARK InterFull: -40.3436
15053REMARK IntraFull: -34.5996
15054REMARK solvFull: -2223.98
15055REMARK surfFull: 339.519
15056REMARK extraFull: 0.0
15057REMARK deltaGcompsolvpol: -2223.98
15058REMARK deltaGcompsolvnonpol: 339.519
15059REMARK deltaGprotsolvpol: -2238.93
15060REMARK deltaGprotsolvnonpol: 342.183
15061REMARK deltaGligsolvpol: -5.23491
15062REMARK deltaGligsolvnonpol: 8.0504
15063REMARK deltaGvdw: -40.3436
15064REMARK deltaGelec: 0.0
15065REMARK deltaG: -7.5847735
15066REMARK Cluster: 32
15067REMARK ClusterRank: 0
15068ATOM 6921 O LIG 1 4.236 -15.764 -4.838 1.00 0.00 LIG
15069ATOM 6922 O1 LIG 1 4.667 -13.547 -4.595 1.00 0.00 LIG
15070ATOM 6923 C LIG 1 -2.682 -7.276 -3.476 1.00 0.00 LIG
15071ATOM 6924 C1 LIG 1 -1.874 -7.774 -2.303 1.00 0.00 LIG
15072ATOM 6925 C2 LIG 1 -3.910 -6.500 -3.058 1.00 0.00 LIG
15073ATOM 6926 C3 LIG 1 -0.749 -8.616 -2.863 1.00 0.00 LIG
15074ATOM 6927 C4 LIG 1 -3.565 -5.117 -2.538 1.00 0.00 LIG
15075ATOM 6928 C5 LIG 1 -0.288 -9.648 -1.867 1.00 0.00 LIG
15076ATOM 6929 C6 LIG 1 -4.495 -4.083 -3.147 1.00 0.00 LIG
15077ATOM 6930 C7 LIG 1 0.523 -10.745 -2.532 1.00 0.00 LIG
15078ATOM 6931 C8 LIG 1 -5.932 -4.267 -2.682 1.00 0.00 LIG
15079ATOM 6932 C9 LIG 1 0.728 -11.925 -1.604 1.00 0.00 LIG
15080ATOM 6933 C10 LIG 1 -6.905 -3.427 -3.492 1.00 0.00 LIG
15081ATOM 6934 C11 LIG 1 1.061 -13.199 -2.348 1.00 0.00 LIG
15082ATOM 6935 C12 LIG 1 -7.078 -3.895 -4.929 1.00 0.00 LIG
15083ATOM 6936 C13 LIG 1 2.373 -13.126 -3.091 1.00 0.00 LIG
15084ATOM 6937 C14 LIG 1 -7.689 -5.279 -5.022 1.00 0.00 LIG
15085ATOM 6938 C15 LIG 1 2.654 -14.506 -3.651 1.00 0.00 LIG
15086ATOM 6939 C16 LIG 1 -7.911 -5.633 -6.473 1.00 0.00 LIG
15087ATOM 6940 C17 LIG 1 3.941 -14.513 -4.417 1.00 0.00 LIG
15088ATOM 6941 H LIG 1 -3.002 -8.146 -4.052 1.00 0.00 LIG
15089ATOM 6942 H1 LIG 1 -2.063 -6.675 -4.142 1.00 0.00 LIG
15090ATOM 6943 H2 LIG 1 -2.517 -8.378 -1.658 1.00 0.00 LIG
15091ATOM 6944 H3 LIG 1 -1.476 -6.948 -1.708 1.00 0.00 LIG
15092ATOM 6945 H4 LIG 1 -4.465 -7.060 -2.301 1.00 0.00 LIG
15093ATOM 6946 H5 LIG 1 -4.557 -6.408 -3.935 1.00 0.00 LIG
15094ATOM 6947 H6 LIG 1 0.084 -7.981 -3.177 1.00 0.00 LIG
15095ATOM 6948 H7 LIG 1 -1.114 -9.139 -3.751 1.00 0.00 LIG
15096ATOM 6949 H8 LIG 1 -2.535 -4.864 -2.803 1.00 0.00 LIG
15097ATOM 6950 H9 LIG 1 -3.641 -5.098 -1.447 1.00 0.00 LIG
15098ATOM 6951 H10 LIG 1 -1.188 -10.093 -1.448 1.00 0.00 LIG
15099ATOM 6952 H11 LIG 1 0.272 -9.183 -1.051 1.00 0.00 LIG
15100ATOM 6953 H12 LIG 1 -4.425 -4.155 -4.234 1.00 0.00 LIG
15101ATOM 6954 H13 LIG 1 -4.157 -3.080 -2.870 1.00 0.00 LIG
15102ATOM 6955 H14 LIG 1 1.490 -10.350 -2.848 1.00 0.00 LIG
15103ATOM 6956 H15 LIG 1 -0.007 -11.086 -3.426 1.00 0.00 LIG
15104ATOM 6957 H16 LIG 1 -5.995 -3.968 -1.633 1.00 0.00 LIG
15105ATOM 6958 H17 LIG 1 -6.233 -5.314 -2.719 1.00 0.00 LIG
15106ATOM 6959 H18 LIG 1 -0.199 -12.122 -1.070 1.00 0.00 LIG
15107ATOM 6960 H19 LIG 1 1.499 -11.693 -0.865 1.00 0.00 LIG
15108ATOM 6961 H20 LIG 1 -6.565 -2.388 -3.492 1.00 0.00 LIG
15109ATOM 6962 H21 LIG 1 -7.880 -3.449 -3.000 1.00 0.00 LIG
15110ATOM 6963 H22 LIG 1 0.257 -13.433 -3.051 1.00 0.00 LIG
15111ATOM 6964 H23 LIG 1 1.105 -14.020 -1.628 1.00 0.00 LIG
15112ATOM 6965 H24 LIG 1 -6.122 -3.893 -5.455 1.00 0.00 LIG
15113ATOM 6966 H25 LIG 1 -7.728 -3.188 -5.452 1.00 0.00 LIG
15114ATOM 6967 H26 LIG 1 3.172 -12.815 -2.412 1.00 0.00 LIG
15115ATOM 6968 H27 LIG 1 2.322 -12.388 -3.898 1.00 0.00 LIG
15116ATOM 6969 H28 LIG 1 -8.640 -5.302 -4.487 1.00 0.00 LIG
15117ATOM 6970 H29 LIG 1 -7.031 -6.025 -4.570 1.00 0.00 LIG
15118ATOM 6971 H30 LIG 1 1.844 -14.806 -4.322 1.00 0.00 LIG
15119ATOM 6972 H31 LIG 1 2.728 -15.224 -2.829 1.00 0.00 LIG
15120ATOM 6973 H32 LIG 1 -6.962 -5.628 -7.017 1.00 0.00 LIG
15121ATOM 6974 H33 LIG 1 -8.583 -4.911 -6.944 1.00 0.00 LIG
15122ATOM 6975 H34 LIG 1 -8.355 -6.629 -6.557 1.00 0.00 LIG
15123ATOM 6976 H35 LIG 1 5.099 -15.762 -5.302 1.00 0.00 LIG
15124TER
15125REMARK Energy: -52.9384
15126REMARK SimpleFitness: -52.9384
15127REMARK FullFitness: -1949.4019
15128REMARK InterFull: -39.8551
15129REMARK IntraFull: -26.6008
15130REMARK solvFull: -2222.75
15131REMARK surfFull: 339.804
15132REMARK extraFull: 0.0
15133REMARK deltaGcompsolvpol: -2222.75
15134REMARK deltaGcompsolvnonpol: 339.804
15135REMARK deltaGprotsolvpol: -2238.93
15136REMARK deltaGprotsolvnonpol: 342.183
15137REMARK deltaGligsolvpol: -5.30711
15138REMARK deltaGligsolvnonpol: 8.43783
15139REMARK deltaGvdw: -39.8551
15140REMARK deltaGelec: 0.0
15141REMARK deltaG: -7.46856
15142REMARK Cluster: 32
15143REMARK ClusterRank: 1
15144ATOM 6921 O LIG 1 3.128 -14.632 -4.630 1.00 0.00 LIG
15145ATOM 6922 O1 LIG 1 2.789 -15.356 -2.509 1.00 0.00 LIG
15146ATOM 6923 C LIG 1 -3.438 -8.036 -2.067 1.00 0.00 LIG
15147ATOM 6924 C1 LIG 1 -2.124 -8.737 -2.393 1.00 0.00 LIG
15148ATOM 6925 C2 LIG 1 -3.476 -6.545 -2.348 1.00 0.00 LIG
15149ATOM 6926 C3 LIG 1 -0.907 -8.081 -1.762 1.00 0.00 LIG
15150ATOM 6927 C4 LIG 1 -3.273 -6.247 -3.814 1.00 0.00 LIG
15151ATOM 6928 C5 LIG 1 0.417 -8.813 -1.980 1.00 0.00 LIG
15152ATOM 6929 C6 LIG 1 -3.746 -4.851 -4.168 1.00 0.00 LIG
15153ATOM 6930 C7 LIG 1 0.309 -10.320 -2.179 1.00 0.00 LIG
15154ATOM 6931 C8 LIG 1 -5.168 -4.877 -4.675 1.00 0.00 LIG
15155ATOM 6932 C9 LIG 1 1.686 -10.964 -2.185 1.00 0.00 LIG
15156ATOM 6933 C10 LIG 1 -6.143 -4.379 -3.627 1.00 0.00 LIG
15157ATOM 6934 C11 LIG 1 1.682 -12.314 -1.491 1.00 0.00 LIG
15158ATOM 6935 C12 LIG 1 -7.542 -4.339 -4.207 1.00 0.00 LIG
15159ATOM 6936 C13 LIG 1 0.773 -13.351 -2.135 1.00 0.00 LIG
15160ATOM 6937 C14 LIG 1 -8.086 -5.682 -4.683 1.00 0.00 LIG
15161ATOM 6938 C15 LIG 1 1.228 -13.792 -3.519 1.00 0.00 LIG
15162ATOM 6939 C16 LIG 1 -7.951 -6.777 -3.641 1.00 0.00 LIG
15163ATOM 6940 C17 LIG 1 2.475 -14.627 -3.446 1.00 0.00 LIG
15164ATOM 6941 H LIG 1 -3.656 -8.175 -1.007 1.00 0.00 LIG
15165ATOM 6942 H1 LIG 1 -4.248 -8.531 -2.614 1.00 0.00 LIG
15166ATOM 6943 H2 LIG 1 -1.989 -8.812 -3.477 1.00 0.00 LIG
15167ATOM 6944 H3 LIG 1 -2.226 -9.749 -2.000 1.00 0.00 LIG
15168ATOM 6945 H4 LIG 1 -2.727 -6.012 -1.755 1.00 0.00 LIG
15169ATOM 6946 H5 LIG 1 -4.453 -6.170 -2.041 1.00 0.00 LIG
15170ATOM 6947 H6 LIG 1 -1.071 -7.952 -0.688 1.00 0.00 LIG
15171ATOM 6948 H7 LIG 1 -0.815 -7.061 -2.159 1.00 0.00 LIG
15172ATOM 6949 H8 LIG 1 -3.816 -6.962 -4.413 1.00 0.00 LIG
15173ATOM 6950 H9 LIG 1 -2.224 -6.388 -4.074 1.00 0.00 LIG
15174ATOM 6951 H10 LIG 1 1.077 -8.610 -1.121 1.00 0.00 LIG
15175ATOM 6952 H11 LIG 1 0.921 -8.382 -2.855 1.00 0.00 LIG
15176ATOM 6953 H12 LIG 1 -3.138 -4.480 -4.991 1.00 0.00 LIG
15177ATOM 6954 H13 LIG 1 -3.628 -4.164 -3.325 1.00 0.00 LIG
15178ATOM 6955 H14 LIG 1 -0.180 -10.535 -3.132 1.00 0.00 LIG
15179ATOM 6956 H15 LIG 1 -0.310 -10.773 -1.407 1.00 0.00 LIG
15180ATOM 6957 H16 LIG 1 -5.424 -5.873 -5.046 1.00 0.00 LIG
15181ATOM 6958 H17 LIG 1 -5.252 -4.214 -5.536 1.00 0.00 LIG
15182ATOM 6959 H18 LIG 1 2.387 -10.316 -1.660 1.00 0.00 LIG
15183ATOM 6960 H19 LIG 1 2.066 -11.057 -3.205 1.00 0.00 LIG
15184ATOM 6961 H20 LIG 1 -5.853 -3.358 -3.361 1.00 0.00 LIG
15185ATOM 6962 H21 LIG 1 -6.108 -4.970 -2.705 1.00 0.00 LIG
15186ATOM 6963 H22 LIG 1 1.357 -12.161 -0.459 1.00 0.00 LIG
15187ATOM 6964 H23 LIG 1 2.705 -12.697 -1.447 1.00 0.00 LIG
15188ATOM 6965 H24 LIG 1 -7.542 -3.647 -5.053 1.00 0.00 LIG
15189ATOM 6966 H25 LIG 1 -8.212 -3.916 -3.457 1.00 0.00 LIG
15190ATOM 6967 H26 LIG 1 -0.245 -12.963 -2.202 1.00 0.00 LIG
15191ATOM 6968 H27 LIG 1 0.731 -14.213 -1.467 1.00 0.00 LIG
15192ATOM 6969 H28 LIG 1 -7.586 -5.991 -5.605 1.00 0.00 LIG
15193ATOM 6970 H29 LIG 1 -9.143 -5.552 -4.935 1.00 0.00 LIG
15194ATOM 6971 H30 LIG 1 1.399 -12.921 -4.159 1.00 0.00 LIG
15195ATOM 6972 H31 LIG 1 0.453 -14.413 -3.978 1.00 0.00 LIG
15196ATOM 6973 H32 LIG 1 -8.495 -6.512 -2.727 1.00 0.00 LIG
15197ATOM 6974 H33 LIG 1 -6.906 -6.956 -3.384 1.00 0.00 LIG
15198ATOM 6975 H34 LIG 1 -8.357 -7.721 -4.021 1.00 0.00 LIG
15199ATOM 6976 H35 LIG 1 3.886 -15.252 -4.596 1.00 0.00 LIG
15200TER
15201REMARK Energy: -51.1817
15202REMARK SimpleFitness: -51.1817
15203REMARK FullFitness: -1948.6442
15204REMARK InterFull: -38.0667
15205REMARK IntraFull: -28.9244
15206REMARK solvFull: -2220.94
15207REMARK surfFull: 339.287
15208REMARK extraFull: 0.0
15209REMARK deltaGcompsolvpol: -2220.94
15210REMARK deltaGcompsolvnonpol: 339.287
15211REMARK deltaGprotsolvpol: -2238.93
15212REMARK deltaGprotsolvnonpol: 342.183
15213REMARK deltaGligsolvpol: -5.27514
15214REMARK deltaGligsolvnonpol: 7.77758
15215REMARK deltaGvdw: -38.0667
15216REMARK deltaGelec: 0.0
15217REMARK deltaG: -7.177007
15218REMARK Cluster: 32
15219REMARK ClusterRank: 2
15220ATOM 6921 O LIG 1 2.783 -14.500 -5.598 1.00 0.00 LIG
15221ATOM 6922 O1 LIG 1 4.288 -15.862 -4.610 1.00 0.00 LIG
15222ATOM 6923 C LIG 1 -2.054 -7.365 -3.095 1.00 0.00 LIG
15223ATOM 6924 C1 LIG 1 -1.187 -7.734 -1.910 1.00 0.00 LIG
15224ATOM 6925 C2 LIG 1 -3.068 -6.359 -2.595 1.00 0.00 LIG
15225ATOM 6926 C3 LIG 1 -0.039 -8.664 -2.244 1.00 0.00 LIG
15226ATOM 6927 C4 LIG 1 -3.994 -5.880 -3.693 1.00 0.00 LIG
15227ATOM 6928 C5 LIG 1 -0.666 -10.011 -2.487 1.00 0.00 LIG
15228ATOM 6929 C6 LIG 1 -5.359 -5.673 -3.066 1.00 0.00 LIG
15229ATOM 6930 C7 LIG 1 0.245 -11.198 -2.716 1.00 0.00 LIG
15230ATOM 6931 C8 LIG 1 -6.477 -5.286 -4.008 1.00 0.00 LIG
15231ATOM 6932 C9 LIG 1 1.413 -11.316 -1.768 1.00 0.00 LIG
15232ATOM 6933 C10 LIG 1 -6.111 -4.067 -4.808 1.00 0.00 LIG
15233ATOM 6934 C11 LIG 1 1.944 -12.740 -1.811 1.00 0.00 LIG
15234ATOM 6935 C12 LIG 1 -7.336 -3.428 -5.433 1.00 0.00 LIG
15235ATOM 6936 C13 LIG 1 2.431 -13.133 -3.197 1.00 0.00 LIG
15236ATOM 6937 C14 LIG 1 -7.911 -2.339 -4.547 1.00 0.00 LIG
15237ATOM 6938 C15 LIG 1 2.745 -14.617 -3.232 1.00 0.00 LIG
15238ATOM 6939 C16 LIG 1 -7.080 -1.076 -4.593 1.00 0.00 LIG
15239ATOM 6940 C17 LIG 1 3.429 -14.998 -4.518 1.00 0.00 LIG
15240ATOM 6941 H LIG 1 -2.580 -8.241 -3.482 1.00 0.00 LIG
15241ATOM 6942 H1 LIG 1 -1.453 -6.963 -3.909 1.00 0.00 LIG
15242ATOM 6943 H2 LIG 1 -1.832 -8.220 -1.191 1.00 0.00 LIG
15243ATOM 6944 H3 LIG 1 -0.817 -6.839 -1.416 1.00 0.00 LIG
15244ATOM 6945 H4 LIG 1 -2.560 -5.501 -2.148 1.00 0.00 LIG
15245ATOM 6946 H5 LIG 1 -3.648 -6.832 -1.798 1.00 0.00 LIG
15246ATOM 6947 H6 LIG 1 0.640 -8.714 -1.388 1.00 0.00 LIG
15247ATOM 6948 H7 LIG 1 0.520 -8.302 -3.108 1.00 0.00 LIG
15248ATOM 6949 H8 LIG 1 -4.051 -6.620 -4.489 1.00 0.00 LIG
15249ATOM 6950 H9 LIG 1 -3.604 -4.957 -4.130 1.00 0.00 LIG
15250ATOM 6951 H10 LIG 1 -1.348 -9.961 -3.338 1.00 0.00 LIG
15251ATOM 6952 H11 LIG 1 -1.276 -10.220 -1.612 1.00 0.00 LIG
15252ATOM 6953 H12 LIG 1 -5.275 -4.923 -2.274 1.00 0.00 LIG
15253ATOM 6954 H13 LIG 1 -5.653 -6.613 -2.600 1.00 0.00 LIG
15254ATOM 6955 H14 LIG 1 0.605 -11.177 -3.740 1.00 0.00 LIG
15255ATOM 6956 H15 LIG 1 -0.361 -12.104 -2.642 1.00 0.00 LIG
15256ATOM 6957 H16 LIG 1 -7.378 -5.092 -3.421 1.00 0.00 LIG
15257ATOM 6958 H17 LIG 1 -6.704 -6.113 -4.686 1.00 0.00 LIG
15258ATOM 6959 H18 LIG 1 1.090 -11.083 -0.750 1.00 0.00 LIG
15259ATOM 6960 H19 LIG 1 2.198 -10.606 -2.045 1.00 0.00 LIG
15260ATOM 6961 H20 LIG 1 -5.437 -4.388 -5.604 1.00 0.00 LIG
15261ATOM 6962 H21 LIG 1 -5.572 -3.352 -4.183 1.00 0.00 LIG
15262ATOM 6963 H22 LIG 1 1.150 -13.426 -1.502 1.00 0.00 LIG
15263ATOM 6964 H23 LIG 1 2.761 -12.850 -1.095 1.00 0.00 LIG
15264ATOM 6965 H24 LIG 1 -8.095 -4.191 -5.619 1.00 0.00 LIG
15265ATOM 6966 H25 LIG 1 -7.063 -2.998 -6.400 1.00 0.00 LIG
15266ATOM 6967 H26 LIG 1 3.308 -12.535 -3.464 1.00 0.00 LIG
15267ATOM 6968 H27 LIG 1 1.676 -12.935 -3.958 1.00 0.00 LIG
15268ATOM 6969 H28 LIG 1 -8.003 -2.695 -3.518 1.00 0.00 LIG
15269ATOM 6970 H29 LIG 1 -8.912 -2.092 -4.902 1.00 0.00 LIG
15270ATOM 6971 H30 LIG 1 1.832 -15.211 -3.121 1.00 0.00 LIG
15271ATOM 6972 H31 LIG 1 3.409 -14.864 -2.404 1.00 0.00 LIG
15272ATOM 6973 H32 LIG 1 -6.069 -1.247 -4.214 1.00 0.00 LIG
15273ATOM 6974 H33 LIG 1 -7.549 -0.296 -3.986 1.00 0.00 LIG
15274ATOM 6975 H34 LIG 1 -7.001 -0.711 -5.620 1.00 0.00 LIG
15275ATOM 6976 H35 LIG 1 3.173 -14.865 -6.419 1.00 0.00 LIG
15276TER
15277REMARK Energy: -51.1024
15278REMARK SimpleFitness: -51.1024
15279REMARK FullFitness: -1947.3566
15280REMARK InterFull: -35.6874
15281REMARK IntraFull: -29.4651
15282REMARK solvFull: -2221.96
15283REMARK surfFull: 339.756
15284REMARK extraFull: 0.0
15285REMARK deltaGcompsolvpol: -2221.96
15286REMARK deltaGcompsolvnonpol: 339.756
15287REMARK deltaGprotsolvpol: -2238.93
15288REMARK deltaGprotsolvnonpol: 342.183
15289REMARK deltaGligsolvpol: -5.18867
15290REMARK deltaGligsolvnonpol: 8.49931
15291REMARK deltaGvdw: -35.6874
15292REMARK deltaGelec: 0.0
15293REMARK deltaG: -7.043548
15294REMARK Cluster: 32
15295REMARK ClusterRank: 3
15296ATOM 6921 O LIG 1 3.879 -12.047 -3.285 1.00 0.00 LIG
15297ATOM 6922 O1 LIG 1 2.941 -10.637 -1.788 1.00 0.00 LIG
15298ATOM 6923 C LIG 1 -2.521 -7.403 -3.101 1.00 0.00 LIG
15299ATOM 6924 C1 LIG 1 -1.417 -8.238 -2.500 1.00 0.00 LIG
15300ATOM 6925 C2 LIG 1 -2.800 -6.143 -2.328 1.00 0.00 LIG
15301ATOM 6926 C3 LIG 1 -1.413 -9.500 -3.317 1.00 0.00 LIG
15302ATOM 6927 C4 LIG 1 -3.831 -5.381 -3.119 1.00 0.00 LIG
15303ATOM 6928 C5 LIG 1 -0.386 -10.527 -2.884 1.00 0.00 LIG
15304ATOM 6929 C6 LIG 1 -4.154 -4.054 -2.474 1.00 0.00 LIG
15305ATOM 6930 C7 LIG 1 -0.506 -11.688 -3.869 1.00 0.00 LIG
15306ATOM 6931 C8 LIG 1 -5.190 -3.352 -3.324 1.00 0.00 LIG
15307ATOM 6932 C9 LIG 1 0.505 -12.804 -3.748 1.00 0.00 LIG
15308ATOM 6933 C10 LIG 1 -6.578 -3.902 -3.047 1.00 0.00 LIG
15309ATOM 6934 C11 LIG 1 0.418 -13.588 -2.450 1.00 0.00 LIG
15310ATOM 6935 C12 LIG 1 -7.494 -3.688 -4.239 1.00 0.00 LIG
15311ATOM 6936 C13 LIG 1 1.193 -13.023 -1.270 1.00 0.00 LIG
15312ATOM 6937 C14 LIG 1 -7.251 -4.692 -5.356 1.00 0.00 LIG
15313ATOM 6938 C15 LIG 1 2.693 -13.032 -1.486 1.00 0.00 LIG
15314ATOM 6939 C16 LIG 1 -7.729 -6.078 -4.974 1.00 0.00 LIG
15315ATOM 6940 C17 LIG 1 3.188 -11.773 -2.154 1.00 0.00 LIG
15316ATOM 6941 H LIG 1 -3.439 -7.995 -3.151 1.00 0.00 LIG
15317ATOM 6942 H1 LIG 1 -2.256 -7.149 -4.132 1.00 0.00 LIG
15318ATOM 6943 H2 LIG 1 -1.618 -8.457 -1.450 1.00 0.00 LIG
15319ATOM 6944 H3 LIG 1 -0.455 -7.723 -2.571 1.00 0.00 LIG
15320ATOM 6945 H4 LIG 1 -1.893 -5.548 -2.208 1.00 0.00 LIG
15321ATOM 6946 H5 LIG 1 -3.188 -6.385 -1.336 1.00 0.00 LIG
15322ATOM 6947 H6 LIG 1 -1.278 -9.245 -4.370 1.00 0.00 LIG
15323ATOM 6948 H7 LIG 1 -2.401 -9.942 -3.254 1.00 0.00 LIG
15324ATOM 6949 H8 LIG 1 -4.730 -5.994 -3.213 1.00 0.00 LIG
15325ATOM 6950 H9 LIG 1 -3.457 -5.208 -4.132 1.00 0.00 LIG
15326ATOM 6951 H10 LIG 1 -0.591 -10.841 -1.861 1.00 0.00 LIG
15327ATOM 6952 H11 LIG 1 0.619 -10.101 -2.899 1.00 0.00 LIG
15328ATOM 6953 H12 LIG 1 -3.245 -3.449 -2.426 1.00 0.00 LIG
15329ATOM 6954 H13 LIG 1 -4.521 -4.197 -1.453 1.00 0.00 LIG
15330ATOM 6955 H14 LIG 1 -0.406 -11.279 -4.867 1.00 0.00 LIG
15331ATOM 6956 H15 LIG 1 -1.506 -12.115 -3.851 1.00 0.00 LIG
15332ATOM 6957 H16 LIG 1 -4.926 -3.470 -4.376 1.00 0.00 LIG
15333ATOM 6958 H17 LIG 1 -5.183 -2.280 -3.109 1.00 0.00 LIG
15334ATOM 6959 H18 LIG 1 1.502 -12.420 -3.941 1.00 0.00 LIG
15335ATOM 6960 H19 LIG 1 0.299 -13.502 -4.564 1.00 0.00 LIG
15336ATOM 6961 H20 LIG 1 -6.985 -3.378 -2.179 1.00 0.00 LIG
15337ATOM 6962 H21 LIG 1 -6.542 -4.957 -2.775 1.00 0.00 LIG
15338ATOM 6963 H22 LIG 1 0.806 -14.591 -2.646 1.00 0.00 LIG
15339ATOM 6964 H23 LIG 1 -0.632 -13.707 -2.170 1.00 0.00 LIG
15340ATOM 6965 H24 LIG 1 -7.354 -2.674 -4.622 1.00 0.00 LIG
15341ATOM 6966 H25 LIG 1 -8.531 -3.773 -3.911 1.00 0.00 LIG
15342ATOM 6967 H26 LIG 1 0.984 -13.681 -0.426 1.00 0.00 LIG
15343ATOM 6968 H27 LIG 1 0.839 -12.031 -0.988 1.00 0.00 LIG
15344ATOM 6969 H28 LIG 1 -6.192 -4.730 -5.624 1.00 0.00 LIG
15345ATOM 6970 H29 LIG 1 -7.799 -4.370 -6.245 1.00 0.00 LIG
15346ATOM 6971 H30 LIG 1 2.980 -13.918 -2.062 1.00 0.00 LIG
15347ATOM 6972 H31 LIG 1 3.204 -13.091 -0.521 1.00 0.00 LIG
15348ATOM 6973 H32 LIG 1 -7.150 -6.484 -4.141 1.00 0.00 LIG
15349ATOM 6974 H33 LIG 1 -7.621 -6.762 -5.820 1.00 0.00 LIG
15350ATOM 6975 H34 LIG 1 -8.782 -6.052 -4.683 1.00 0.00 LIG
15351ATOM 6976 H35 LIG 1 4.135 -11.211 -3.726 1.00 0.00 LIG
15352TER
15353REMARK Energy: -48.1271
15354REMARK SimpleFitness: -48.1271
15355REMARK FullFitness: -1945.4307
15356REMARK InterFull: -35.2866
15357REMARK IntraFull: -27.7189
15358REMARK solvFull: -2222.11
15359REMARK surfFull: 339.685
15360REMARK extraFull: 0.0
15361REMARK deltaGcompsolvpol: -2222.11
15362REMARK deltaGcompsolvnonpol: 339.685
15363REMARK deltaGprotsolvpol: -2238.93
15364REMARK deltaGprotsolvnonpol: 342.183
15365REMARK deltaGligsolvpol: -5.27937
15366REMARK deltaGligsolvnonpol: 8.28513
15367REMARK deltaGvdw: -35.2866
15368REMARK deltaGelec: 0.0
15369REMARK deltaG: -6.995727
15370REMARK Cluster: 32
15371REMARK ClusterRank: 4
15372ATOM 6921 O LIG 1 2.704 -15.499 -2.029 1.00 0.00 LIG
15373ATOM 6922 O1 LIG 1 2.778 -13.495 -0.974 1.00 0.00 LIG
15374ATOM 6923 C LIG 1 -2.118 -8.421 -3.480 1.00 0.00 LIG
15375ATOM 6924 C1 LIG 1 -1.863 -8.859 -2.060 1.00 0.00 LIG
15376ATOM 6925 C2 LIG 1 -2.393 -6.939 -3.554 1.00 0.00 LIG
15377ATOM 6926 C3 LIG 1 -0.498 -8.503 -1.501 1.00 0.00 LIG
15378ATOM 6927 C4 LIG 1 -3.734 -6.504 -3.002 1.00 0.00 LIG
15379ATOM 6928 C5 LIG 1 0.717 -9.214 -2.072 1.00 0.00 LIG
15380ATOM 6929 C6 LIG 1 -3.856 -5.011 -3.245 1.00 0.00 LIG
15381ATOM 6930 C7 LIG 1 0.777 -10.738 -1.946 1.00 0.00 LIG
15382ATOM 6931 C8 LIG 1 -5.141 -4.422 -2.688 1.00 0.00 LIG
15383ATOM 6932 C9 LIG 1 0.153 -11.503 -3.103 1.00 0.00 LIG
15384ATOM 6933 C10 LIG 1 -6.402 -4.956 -3.346 1.00 0.00 LIG
15385ATOM 6934 C11 LIG 1 0.060 -12.994 -2.843 1.00 0.00 LIG
15386ATOM 6935 C12 LIG 1 -6.473 -4.574 -4.809 1.00 0.00 LIG
15387ATOM 6936 C13 LIG 1 1.004 -13.774 -3.744 1.00 0.00 LIG
15388ATOM 6937 C14 LIG 1 -7.791 -5.028 -5.389 1.00 0.00 LIG
15389ATOM 6938 C15 LIG 1 2.464 -13.585 -3.368 1.00 0.00 LIG
15390ATOM 6939 C16 LIG 1 -7.868 -4.626 -6.843 1.00 0.00 LIG
15391ATOM 6940 C17 LIG 1 2.712 -14.148 -2.004 1.00 0.00 LIG
15392ATOM 6941 H LIG 1 -2.980 -8.961 -3.873 1.00 0.00 LIG
15393ATOM 6942 H1 LIG 1 -1.260 -8.668 -4.108 1.00 0.00 LIG
15394ATOM 6943 H2 LIG 1 -1.981 -9.926 -1.988 1.00 0.00 LIG
15395ATOM 6944 H3 LIG 1 -2.634 -8.430 -1.422 1.00 0.00 LIG
15396ATOM 6945 H4 LIG 1 -2.336 -6.632 -4.600 1.00 0.00 LIG
15397ATOM 6946 H5 LIG 1 -1.616 -6.409 -3.004 1.00 0.00 LIG
15398ATOM 6947 H6 LIG 1 -0.513 -8.735 -0.445 1.00 0.00 LIG
15399ATOM 6948 H7 LIG 1 -0.345 -7.427 -1.571 1.00 0.00 LIG
15400ATOM 6949 H8 LIG 1 -3.803 -6.712 -1.932 1.00 0.00 LIG
15401ATOM 6950 H9 LIG 1 -4.536 -7.049 -3.502 1.00 0.00 LIG
15402ATOM 6951 H10 LIG 1 1.571 -8.824 -1.516 1.00 0.00 LIG
15403ATOM 6952 H11 LIG 1 0.873 -8.882 -3.086 1.00 0.00 LIG
15404ATOM 6953 H12 LIG 1 -3.768 -4.804 -4.314 1.00 0.00 LIG
15405ATOM 6954 H13 LIG 1 -3.010 -4.510 -2.765 1.00 0.00 LIG
15406ATOM 6955 H14 LIG 1 0.340 -11.061 -1.008 1.00 0.00 LIG
15407ATOM 6956 H15 LIG 1 1.830 -11.025 -1.895 1.00 0.00 LIG
15408ATOM 6957 H16 LIG 1 -5.111 -3.336 -2.813 1.00 0.00 LIG
15409ATOM 6958 H17 LIG 1 -5.184 -4.618 -1.615 1.00 0.00 LIG
15410ATOM 6959 H18 LIG 1 0.748 -11.365 -3.996 1.00 0.00 LIG
15411ATOM 6960 H19 LIG 1 -0.841 -11.113 -3.323 1.00 0.00 LIG
15412ATOM 6961 H20 LIG 1 -7.270 -4.538 -2.829 1.00 0.00 LIG
15413ATOM 6962 H21 LIG 1 -6.467 -6.042 -3.242 1.00 0.00 LIG
15414ATOM 6963 H22 LIG 1 -0.950 -13.323 -3.092 1.00 0.00 LIG
15415ATOM 6964 H23 LIG 1 0.220 -13.220 -1.786 1.00 0.00 LIG
15416ATOM 6965 H24 LIG 1 -5.656 -5.034 -5.371 1.00 0.00 LIG
15417ATOM 6966 H25 LIG 1 -6.377 -3.490 -4.914 1.00 0.00 LIG
15418ATOM 6967 H26 LIG 1 0.856 -13.460 -4.780 1.00 0.00 LIG
15419ATOM 6968 H27 LIG 1 0.740 -14.834 -3.689 1.00 0.00 LIG
15420ATOM 6969 H28 LIG 1 -8.616 -4.574 -4.834 1.00 0.00 LIG
15421ATOM 6970 H29 LIG 1 -7.885 -6.113 -5.297 1.00 0.00 LIG
15422ATOM 6971 H30 LIG 1 2.753 -12.531 -3.363 1.00 0.00 LIG
15423ATOM 6972 H31 LIG 1 3.119 -14.092 -4.083 1.00 0.00 LIG
15424ATOM 6973 H32 LIG 1 -7.054 -5.086 -7.410 1.00 0.00 LIG
15425ATOM 6974 H33 LIG 1 -7.786 -3.541 -6.943 1.00 0.00 LIG
15426ATOM 6975 H34 LIG 1 -8.820 -4.944 -7.276 1.00 0.00 LIG
15427ATOM 6976 H35 LIG 1 2.655 -15.826 -1.102 1.00 0.00 LIG
15428TER
15429REMARK Energy: -54.2248
15430REMARK SimpleFitness: -54.2248
15431REMARK FullFitness: -1959.3693
15432REMARK InterFull: -34.672
15433REMARK IntraFull: -33.7843
15434REMARK solvFull: -2232.21
15435REMARK surfFull: 341.297
15436REMARK extraFull: 0.0
15437REMARK deltaGcompsolvpol: -2232.21
15438REMARK deltaGcompsolvnonpol: 341.297
15439REMARK deltaGprotsolvpol: -2238.93
15440REMARK deltaGprotsolvnonpol: 342.183
15441REMARK deltaGligsolvpol: -4.64342
15442REMARK deltaGligsolvnonpol: 8.75888
15443REMARK deltaGvdw: -34.672
15444REMARK deltaGelec: 0.0
15445REMARK deltaG: -7.486939
15446REMARK Cluster: 33
15447REMARK ClusterRank: 0
15448ATOM 6921 O LIG 1 6.790 13.031 5.590 1.00 0.00 LIG
15449ATOM 6922 O1 LIG 1 6.762 13.665 7.758 1.00 0.00 LIG
15450ATOM 6923 C LIG 1 4.171 15.865 9.934 1.00 0.00 LIG
15451ATOM 6924 C1 LIG 1 4.848 14.614 10.462 1.00 0.00 LIG
15452ATOM 6925 C2 LIG 1 4.879 16.353 8.689 1.00 0.00 LIG
15453ATOM 6926 C3 LIG 1 3.977 13.907 11.482 1.00 0.00 LIG
15454ATOM 6927 C4 LIG 1 4.429 17.748 8.283 1.00 0.00 LIG
15455ATOM 6928 C5 LIG 1 2.836 13.155 10.812 1.00 0.00 LIG
15456ATOM 6929 C6 LIG 1 2.938 17.896 8.019 1.00 0.00 LIG
15457ATOM 6930 C7 LIG 1 3.198 11.713 10.541 1.00 0.00 LIG
15458ATOM 6931 C8 LIG 1 2.462 17.027 6.867 1.00 0.00 LIG
15459ATOM 6932 C9 LIG 1 2.860 11.296 9.126 1.00 0.00 LIG
15460ATOM 6933 C10 LIG 1 1.005 17.313 6.530 1.00 0.00 LIG
15461ATOM 6934 C11 LIG 1 3.850 11.800 8.092 1.00 0.00 LIG
15462ATOM 6935 C12 LIG 1 0.788 18.646 5.840 1.00 0.00 LIG
15463ATOM 6936 C13 LIG 1 5.241 11.261 8.371 1.00 0.00 LIG
15464ATOM 6937 C14 LIG 1 1.295 18.617 4.415 1.00 0.00 LIG
15465ATOM 6938 C15 LIG 1 6.135 11.407 7.163 1.00 0.00 LIG
15466ATOM 6939 C16 LIG 1 1.090 19.971 3.787 1.00 0.00 LIG
15467ATOM 6940 C17 LIG 1 6.501 12.840 6.897 1.00 0.00 LIG
15468ATOM 6941 H LIG 1 4.182 16.639 10.706 1.00 0.00 LIG
15469ATOM 6942 H1 LIG 1 3.127 15.661 9.693 1.00 0.00 LIG
15470ATOM 6943 H2 LIG 1 5.798 14.896 10.923 1.00 0.00 LIG
15471ATOM 6944 H3 LIG 1 5.075 13.938 9.638 1.00 0.00 LIG
15472ATOM 6945 H4 LIG 1 4.712 15.644 7.874 1.00 0.00 LIG
15473ATOM 6946 H5 LIG 1 5.956 16.374 8.874 1.00 0.00 LIG
15474ATOM 6947 H6 LIG 1 3.572 14.652 12.172 1.00 0.00 LIG
15475ATOM 6948 H7 LIG 1 4.584 13.214 12.070 1.00 0.00 LIG
15476ATOM 6949 H8 LIG 1 4.978 18.045 7.386 1.00 0.00 LIG
15477ATOM 6950 H9 LIG 1 4.709 18.447 9.075 1.00 0.00 LIG
15478ATOM 6951 H10 LIG 1 2.520 13.651 9.892 1.00 0.00 LIG
15479ATOM 6952 H11 LIG 1 1.977 13.158 11.488 1.00 0.00 LIG
15480ATOM 6953 H12 LIG 1 2.746 18.947 7.793 1.00 0.00 LIG
15481ATOM 6954 H13 LIG 1 2.360 17.663 8.915 1.00 0.00 LIG
15482ATOM 6955 H14 LIG 1 2.608 11.090 11.218 1.00 0.00 LIG
15483ATOM 6956 H15 LIG 1 4.246 11.524 10.777 1.00 0.00 LIG
15484ATOM 6957 H16 LIG 1 2.549 15.976 7.152 1.00 0.00 LIG
15485ATOM 6958 H17 LIG 1 3.103 17.177 5.995 1.00 0.00 LIG
15486ATOM 6959 H18 LIG 1 1.856 11.649 8.875 1.00 0.00 LIG
15487ATOM 6960 H19 LIG 1 2.842 10.204 9.082 1.00 0.00 LIG
15488ATOM 6961 H20 LIG 1 0.421 17.306 7.452 1.00 0.00 LIG
15489ATOM 6962 H21 LIG 1 0.620 16.514 5.890 1.00 0.00 LIG
15490ATOM 6963 H22 LIG 1 3.864 12.892 8.072 1.00 0.00 LIG
15491ATOM 6964 H23 LIG 1 3.523 11.466 7.103 1.00 0.00 LIG
15492ATOM 6965 H24 LIG 1 1.267 19.459 6.390 1.00 0.00 LIG
15493ATOM 6966 H25 LIG 1 -0.284 18.865 5.823 1.00 0.00 LIG
15494ATOM 6967 H26 LIG 1 5.166 10.200 8.621 1.00 0.00 LIG
15495ATOM 6968 H27 LIG 1 5.684 11.767 9.232 1.00 0.00 LIG
15496ATOM 6969 H28 LIG 1 0.748 17.859 3.849 1.00 0.00 LIG
15497ATOM 6970 H29 LIG 1 2.356 18.361 4.381 1.00 0.00 LIG
15498ATOM 6971 H30 LIG 1 5.636 10.978 6.292 1.00 0.00 LIG
15499ATOM 6972 H31 LIG 1 7.061 10.859 7.339 1.00 0.00 LIG
15500ATOM 6973 H32 LIG 1 1.681 20.728 4.309 1.00 0.00 LIG
15501ATOM 6974 H33 LIG 1 0.038 20.257 3.848 1.00 0.00 LIG
15502ATOM 6975 H34 LIG 1 1.391 19.955 2.736 1.00 0.00 LIG
15503ATOM 6976 H35 LIG 1 7.111 13.948 5.455 1.00 0.00 LIG
15504TER
15505REMARK Energy: -54.2248
15506REMARK SimpleFitness: -54.2248
15507REMARK FullFitness: -1959.3693
15508REMARK InterFull: -34.672
15509REMARK IntraFull: -33.7843
15510REMARK solvFull: -2232.21
15511REMARK surfFull: 341.297
15512REMARK extraFull: 0.0
15513REMARK deltaGcompsolvpol: -2232.21
15514REMARK deltaGcompsolvnonpol: 341.297
15515REMARK deltaGprotsolvpol: -2238.93
15516REMARK deltaGprotsolvnonpol: 342.183
15517REMARK deltaGligsolvpol: -4.64342
15518REMARK deltaGligsolvnonpol: 8.75888
15519REMARK deltaGvdw: -34.672
15520REMARK deltaGelec: 0.0
15521REMARK deltaG: -7.486939
15522REMARK Cluster: 33
15523REMARK ClusterRank: 1
15524ATOM 6921 O LIG 1 6.790 13.031 5.590 1.00 0.00 LIG
15525ATOM 6922 O1 LIG 1 6.762 13.665 7.758 1.00 0.00 LIG
15526ATOM 6923 C LIG 1 4.171 15.865 9.934 1.00 0.00 LIG
15527ATOM 6924 C1 LIG 1 4.848 14.614 10.462 1.00 0.00 LIG
15528ATOM 6925 C2 LIG 1 4.879 16.353 8.689 1.00 0.00 LIG
15529ATOM 6926 C3 LIG 1 3.977 13.907 11.482 1.00 0.00 LIG
15530ATOM 6927 C4 LIG 1 4.429 17.748 8.283 1.00 0.00 LIG
15531ATOM 6928 C5 LIG 1 2.836 13.155 10.812 1.00 0.00 LIG
15532ATOM 6929 C6 LIG 1 2.938 17.896 8.019 1.00 0.00 LIG
15533ATOM 6930 C7 LIG 1 3.198 11.713 10.541 1.00 0.00 LIG
15534ATOM 6931 C8 LIG 1 2.462 17.027 6.867 1.00 0.00 LIG
15535ATOM 6932 C9 LIG 1 2.860 11.296 9.126 1.00 0.00 LIG
15536ATOM 6933 C10 LIG 1 1.005 17.313 6.530 1.00 0.00 LIG
15537ATOM 6934 C11 LIG 1 3.850 11.800 8.092 1.00 0.00 LIG
15538ATOM 6935 C12 LIG 1 0.788 18.646 5.840 1.00 0.00 LIG
15539ATOM 6936 C13 LIG 1 5.241 11.261 8.371 1.00 0.00 LIG
15540ATOM 6937 C14 LIG 1 1.295 18.617 4.415 1.00 0.00 LIG
15541ATOM 6938 C15 LIG 1 6.135 11.407 7.163 1.00 0.00 LIG
15542ATOM 6939 C16 LIG 1 1.090 19.971 3.787 1.00 0.00 LIG
15543ATOM 6940 C17 LIG 1 6.501 12.840 6.897 1.00 0.00 LIG
15544ATOM 6941 H LIG 1 4.182 16.639 10.706 1.00 0.00 LIG
15545ATOM 6942 H1 LIG 1 3.127 15.661 9.693 1.00 0.00 LIG
15546ATOM 6943 H2 LIG 1 5.798 14.896 10.923 1.00 0.00 LIG
15547ATOM 6944 H3 LIG 1 5.075 13.938 9.638 1.00 0.00 LIG
15548ATOM 6945 H4 LIG 1 4.712 15.644 7.874 1.00 0.00 LIG
15549ATOM 6946 H5 LIG 1 5.956 16.374 8.874 1.00 0.00 LIG
15550ATOM 6947 H6 LIG 1 3.572 14.652 12.172 1.00 0.00 LIG
15551ATOM 6948 H7 LIG 1 4.584 13.214 12.070 1.00 0.00 LIG
15552ATOM 6949 H8 LIG 1 4.978 18.045 7.386 1.00 0.00 LIG
15553ATOM 6950 H9 LIG 1 4.709 18.447 9.075 1.00 0.00 LIG
15554ATOM 6951 H10 LIG 1 2.520 13.651 9.892 1.00 0.00 LIG
15555ATOM 6952 H11 LIG 1 1.977 13.158 11.488 1.00 0.00 LIG
15556ATOM 6953 H12 LIG 1 2.746 18.947 7.793 1.00 0.00 LIG
15557ATOM 6954 H13 LIG 1 2.360 17.663 8.915 1.00 0.00 LIG
15558ATOM 6955 H14 LIG 1 2.608 11.090 11.218 1.00 0.00 LIG
15559ATOM 6956 H15 LIG 1 4.246 11.524 10.777 1.00 0.00 LIG
15560ATOM 6957 H16 LIG 1 2.549 15.976 7.152 1.00 0.00 LIG
15561ATOM 6958 H17 LIG 1 3.103 17.177 5.995 1.00 0.00 LIG
15562ATOM 6959 H18 LIG 1 1.856 11.649 8.875 1.00 0.00 LIG
15563ATOM 6960 H19 LIG 1 2.842 10.204 9.082 1.00 0.00 LIG
15564ATOM 6961 H20 LIG 1 0.421 17.306 7.452 1.00 0.00 LIG
15565ATOM 6962 H21 LIG 1 0.620 16.514 5.890 1.00 0.00 LIG
15566ATOM 6963 H22 LIG 1 3.864 12.892 8.072 1.00 0.00 LIG
15567ATOM 6964 H23 LIG 1 3.523 11.466 7.103 1.00 0.00 LIG
15568ATOM 6965 H24 LIG 1 1.267 19.459 6.390 1.00 0.00 LIG
15569ATOM 6966 H25 LIG 1 -0.284 18.865 5.823 1.00 0.00 LIG
15570ATOM 6967 H26 LIG 1 5.166 10.200 8.621 1.00 0.00 LIG
15571ATOM 6968 H27 LIG 1 5.684 11.767 9.232 1.00 0.00 LIG
15572ATOM 6969 H28 LIG 1 0.748 17.859 3.849 1.00 0.00 LIG
15573ATOM 6970 H29 LIG 1 2.356 18.361 4.381 1.00 0.00 LIG
15574ATOM 6971 H30 LIG 1 5.636 10.978 6.292 1.00 0.00 LIG
15575ATOM 6972 H31 LIG 1 7.061 10.859 7.339 1.00 0.00 LIG
15576ATOM 6973 H32 LIG 1 1.681 20.728 4.309 1.00 0.00 LIG
15577ATOM 6974 H33 LIG 1 0.038 20.257 3.848 1.00 0.00 LIG
15578ATOM 6975 H34 LIG 1 1.391 19.955 2.736 1.00 0.00 LIG
15579ATOM 6976 H35 LIG 1 7.111 13.948 5.455 1.00 0.00 LIG
15580TER
15581REMARK Energy: -54.2248
15582REMARK SimpleFitness: -54.2248
15583REMARK FullFitness: -1959.3693
15584REMARK InterFull: -34.672
15585REMARK IntraFull: -33.7843
15586REMARK solvFull: -2232.21
15587REMARK surfFull: 341.297
15588REMARK extraFull: 0.0
15589REMARK deltaGcompsolvpol: -2232.21
15590REMARK deltaGcompsolvnonpol: 341.297
15591REMARK deltaGprotsolvpol: -2238.93
15592REMARK deltaGprotsolvnonpol: 342.183
15593REMARK deltaGligsolvpol: -4.64342
15594REMARK deltaGligsolvnonpol: 8.75888
15595REMARK deltaGvdw: -34.672
15596REMARK deltaGelec: 0.0
15597REMARK deltaG: -7.486939
15598REMARK Cluster: 33
15599REMARK ClusterRank: 2
15600ATOM 6921 O LIG 1 6.790 13.031 5.590 1.00 0.00 LIG
15601ATOM 6922 O1 LIG 1 6.762 13.665 7.758 1.00 0.00 LIG
15602ATOM 6923 C LIG 1 4.171 15.865 9.934 1.00 0.00 LIG
15603ATOM 6924 C1 LIG 1 4.848 14.614 10.462 1.00 0.00 LIG
15604ATOM 6925 C2 LIG 1 4.879 16.353 8.689 1.00 0.00 LIG
15605ATOM 6926 C3 LIG 1 3.977 13.907 11.482 1.00 0.00 LIG
15606ATOM 6927 C4 LIG 1 4.429 17.748 8.283 1.00 0.00 LIG
15607ATOM 6928 C5 LIG 1 2.836 13.155 10.812 1.00 0.00 LIG
15608ATOM 6929 C6 LIG 1 2.938 17.896 8.019 1.00 0.00 LIG
15609ATOM 6930 C7 LIG 1 3.198 11.713 10.541 1.00 0.00 LIG
15610ATOM 6931 C8 LIG 1 2.462 17.027 6.867 1.00 0.00 LIG
15611ATOM 6932 C9 LIG 1 2.860 11.296 9.126 1.00 0.00 LIG
15612ATOM 6933 C10 LIG 1 1.005 17.313 6.530 1.00 0.00 LIG
15613ATOM 6934 C11 LIG 1 3.850 11.800 8.092 1.00 0.00 LIG
15614ATOM 6935 C12 LIG 1 0.788 18.646 5.840 1.00 0.00 LIG
15615ATOM 6936 C13 LIG 1 5.241 11.261 8.371 1.00 0.00 LIG
15616ATOM 6937 C14 LIG 1 1.295 18.617 4.415 1.00 0.00 LIG
15617ATOM 6938 C15 LIG 1 6.135 11.407 7.163 1.00 0.00 LIG
15618ATOM 6939 C16 LIG 1 1.090 19.971 3.787 1.00 0.00 LIG
15619ATOM 6940 C17 LIG 1 6.501 12.840 6.897 1.00 0.00 LIG
15620ATOM 6941 H LIG 1 4.182 16.639 10.706 1.00 0.00 LIG
15621ATOM 6942 H1 LIG 1 3.127 15.661 9.693 1.00 0.00 LIG
15622ATOM 6943 H2 LIG 1 5.798 14.896 10.923 1.00 0.00 LIG
15623ATOM 6944 H3 LIG 1 5.075 13.938 9.638 1.00 0.00 LIG
15624ATOM 6945 H4 LIG 1 4.712 15.644 7.874 1.00 0.00 LIG
15625ATOM 6946 H5 LIG 1 5.956 16.374 8.874 1.00 0.00 LIG
15626ATOM 6947 H6 LIG 1 3.572 14.652 12.172 1.00 0.00 LIG
15627ATOM 6948 H7 LIG 1 4.584 13.214 12.070 1.00 0.00 LIG
15628ATOM 6949 H8 LIG 1 4.978 18.045 7.386 1.00 0.00 LIG
15629ATOM 6950 H9 LIG 1 4.709 18.447 9.075 1.00 0.00 LIG
15630ATOM 6951 H10 LIG 1 2.520 13.651 9.892 1.00 0.00 LIG
15631ATOM 6952 H11 LIG 1 1.977 13.158 11.488 1.00 0.00 LIG
15632ATOM 6953 H12 LIG 1 2.746 18.947 7.793 1.00 0.00 LIG
15633ATOM 6954 H13 LIG 1 2.360 17.663 8.915 1.00 0.00 LIG
15634ATOM 6955 H14 LIG 1 2.608 11.090 11.218 1.00 0.00 LIG
15635ATOM 6956 H15 LIG 1 4.246 11.524 10.777 1.00 0.00 LIG
15636ATOM 6957 H16 LIG 1 2.549 15.976 7.152 1.00 0.00 LIG
15637ATOM 6958 H17 LIG 1 3.103 17.177 5.995 1.00 0.00 LIG
15638ATOM 6959 H18 LIG 1 1.856 11.649 8.875 1.00 0.00 LIG
15639ATOM 6960 H19 LIG 1 2.842 10.204 9.082 1.00 0.00 LIG
15640ATOM 6961 H20 LIG 1 0.421 17.306 7.452 1.00 0.00 LIG
15641ATOM 6962 H21 LIG 1 0.620 16.514 5.890 1.00 0.00 LIG
15642ATOM 6963 H22 LIG 1 3.864 12.892 8.072 1.00 0.00 LIG
15643ATOM 6964 H23 LIG 1 3.523 11.466 7.103 1.00 0.00 LIG
15644ATOM 6965 H24 LIG 1 1.267 19.459 6.390 1.00 0.00 LIG
15645ATOM 6966 H25 LIG 1 -0.284 18.865 5.823 1.00 0.00 LIG
15646ATOM 6967 H26 LIG 1 5.166 10.200 8.621 1.00 0.00 LIG
15647ATOM 6968 H27 LIG 1 5.684 11.767 9.232 1.00 0.00 LIG
15648ATOM 6969 H28 LIG 1 0.748 17.859 3.849 1.00 0.00 LIG
15649ATOM 6970 H29 LIG 1 2.356 18.361 4.381 1.00 0.00 LIG
15650ATOM 6971 H30 LIG 1 5.636 10.978 6.292 1.00 0.00 LIG
15651ATOM 6972 H31 LIG 1 7.061 10.859 7.339 1.00 0.00 LIG
15652ATOM 6973 H32 LIG 1 1.681 20.728 4.309 1.00 0.00 LIG
15653ATOM 6974 H33 LIG 1 0.038 20.257 3.848 1.00 0.00 LIG
15654ATOM 6975 H34 LIG 1 1.391 19.955 2.736 1.00 0.00 LIG
15655ATOM 6976 H35 LIG 1 7.111 13.948 5.455 1.00 0.00 LIG
15656TER
15657REMARK Energy: -54.2248
15658REMARK SimpleFitness: -54.2248
15659REMARK FullFitness: -1959.3693
15660REMARK InterFull: -34.672
15661REMARK IntraFull: -33.7843
15662REMARK solvFull: -2232.21
15663REMARK surfFull: 341.297
15664REMARK extraFull: 0.0
15665REMARK deltaGcompsolvpol: -2232.21
15666REMARK deltaGcompsolvnonpol: 341.297
15667REMARK deltaGprotsolvpol: -2238.93
15668REMARK deltaGprotsolvnonpol: 342.183
15669REMARK deltaGligsolvpol: -4.64342
15670REMARK deltaGligsolvnonpol: 8.75888
15671REMARK deltaGvdw: -34.672
15672REMARK deltaGelec: 0.0
15673REMARK deltaG: -7.486939
15674REMARK Cluster: 33
15675REMARK ClusterRank: 3
15676ATOM 6921 O LIG 1 6.790 13.031 5.590 1.00 0.00 LIG
15677ATOM 6922 O1 LIG 1 6.762 13.665 7.758 1.00 0.00 LIG
15678ATOM 6923 C LIG 1 4.171 15.865 9.934 1.00 0.00 LIG
15679ATOM 6924 C1 LIG 1 4.848 14.614 10.462 1.00 0.00 LIG
15680ATOM 6925 C2 LIG 1 4.879 16.353 8.689 1.00 0.00 LIG
15681ATOM 6926 C3 LIG 1 3.977 13.907 11.482 1.00 0.00 LIG
15682ATOM 6927 C4 LIG 1 4.429 17.748 8.283 1.00 0.00 LIG
15683ATOM 6928 C5 LIG 1 2.836 13.155 10.812 1.00 0.00 LIG
15684ATOM 6929 C6 LIG 1 2.938 17.896 8.019 1.00 0.00 LIG
15685ATOM 6930 C7 LIG 1 3.198 11.713 10.541 1.00 0.00 LIG
15686ATOM 6931 C8 LIG 1 2.462 17.027 6.867 1.00 0.00 LIG
15687ATOM 6932 C9 LIG 1 2.860 11.296 9.126 1.00 0.00 LIG
15688ATOM 6933 C10 LIG 1 1.005 17.313 6.530 1.00 0.00 LIG
15689ATOM 6934 C11 LIG 1 3.850 11.800 8.092 1.00 0.00 LIG
15690ATOM 6935 C12 LIG 1 0.788 18.646 5.840 1.00 0.00 LIG
15691ATOM 6936 C13 LIG 1 5.241 11.261 8.371 1.00 0.00 LIG
15692ATOM 6937 C14 LIG 1 1.295 18.617 4.415 1.00 0.00 LIG
15693ATOM 6938 C15 LIG 1 6.135 11.407 7.163 1.00 0.00 LIG
15694ATOM 6939 C16 LIG 1 1.090 19.971 3.787 1.00 0.00 LIG
15695ATOM 6940 C17 LIG 1 6.501 12.840 6.897 1.00 0.00 LIG
15696ATOM 6941 H LIG 1 4.182 16.639 10.706 1.00 0.00 LIG
15697ATOM 6942 H1 LIG 1 3.127 15.661 9.693 1.00 0.00 LIG
15698ATOM 6943 H2 LIG 1 5.798 14.896 10.923 1.00 0.00 LIG
15699ATOM 6944 H3 LIG 1 5.075 13.938 9.638 1.00 0.00 LIG
15700ATOM 6945 H4 LIG 1 4.712 15.644 7.874 1.00 0.00 LIG
15701ATOM 6946 H5 LIG 1 5.956 16.374 8.874 1.00 0.00 LIG
15702ATOM 6947 H6 LIG 1 3.572 14.652 12.172 1.00 0.00 LIG
15703ATOM 6948 H7 LIG 1 4.584 13.214 12.070 1.00 0.00 LIG
15704ATOM 6949 H8 LIG 1 4.978 18.045 7.386 1.00 0.00 LIG
15705ATOM 6950 H9 LIG 1 4.709 18.447 9.075 1.00 0.00 LIG
15706ATOM 6951 H10 LIG 1 2.520 13.651 9.892 1.00 0.00 LIG
15707ATOM 6952 H11 LIG 1 1.977 13.158 11.488 1.00 0.00 LIG
15708ATOM 6953 H12 LIG 1 2.746 18.947 7.793 1.00 0.00 LIG
15709ATOM 6954 H13 LIG 1 2.360 17.663 8.915 1.00 0.00 LIG
15710ATOM 6955 H14 LIG 1 2.608 11.090 11.218 1.00 0.00 LIG
15711ATOM 6956 H15 LIG 1 4.246 11.524 10.777 1.00 0.00 LIG
15712ATOM 6957 H16 LIG 1 2.549 15.976 7.152 1.00 0.00 LIG
15713ATOM 6958 H17 LIG 1 3.103 17.177 5.995 1.00 0.00 LIG
15714ATOM 6959 H18 LIG 1 1.856 11.649 8.875 1.00 0.00 LIG
15715ATOM 6960 H19 LIG 1 2.842 10.204 9.082 1.00 0.00 LIG
15716ATOM 6961 H20 LIG 1 0.421 17.306 7.452 1.00 0.00 LIG
15717ATOM 6962 H21 LIG 1 0.620 16.514 5.890 1.00 0.00 LIG
15718ATOM 6963 H22 LIG 1 3.864 12.892 8.072 1.00 0.00 LIG
15719ATOM 6964 H23 LIG 1 3.523 11.466 7.103 1.00 0.00 LIG
15720ATOM 6965 H24 LIG 1 1.267 19.459 6.390 1.00 0.00 LIG
15721ATOM 6966 H25 LIG 1 -0.284 18.865 5.823 1.00 0.00 LIG
15722ATOM 6967 H26 LIG 1 5.166 10.200 8.621 1.00 0.00 LIG
15723ATOM 6968 H27 LIG 1 5.684 11.767 9.232 1.00 0.00 LIG
15724ATOM 6969 H28 LIG 1 0.748 17.859 3.849 1.00 0.00 LIG
15725ATOM 6970 H29 LIG 1 2.356 18.361 4.381 1.00 0.00 LIG
15726ATOM 6971 H30 LIG 1 5.636 10.978 6.292 1.00 0.00 LIG
15727ATOM 6972 H31 LIG 1 7.061 10.859 7.339 1.00 0.00 LIG
15728ATOM 6973 H32 LIG 1 1.681 20.728 4.309 1.00 0.00 LIG
15729ATOM 6974 H33 LIG 1 0.038 20.257 3.848 1.00 0.00 LIG
15730ATOM 6975 H34 LIG 1 1.391 19.955 2.736 1.00 0.00 LIG
15731ATOM 6976 H35 LIG 1 7.111 13.948 5.455 1.00 0.00 LIG
15732TER
15733REMARK Energy: -54.1791
15734REMARK SimpleFitness: -54.1791
15735REMARK FullFitness: -1959.346
15736REMARK InterFull: -35.0012
15737REMARK IntraFull: -33.4478
15738REMARK solvFull: -2232.2
15739REMARK surfFull: 341.303
15740REMARK extraFull: 0.0
15741REMARK deltaGcompsolvpol: -2232.2
15742REMARK deltaGcompsolvnonpol: 341.303
15743REMARK deltaGprotsolvpol: -2238.93
15744REMARK deltaGprotsolvnonpol: 342.183
15745REMARK deltaGligsolvpol: -4.65527
15746REMARK deltaGligsolvnonpol: 8.77629
15747REMARK deltaGvdw: -35.0012
15748REMARK deltaGelec: 0.0
15749REMARK deltaG: -7.517822
15750REMARK Cluster: 33
15751REMARK ClusterRank: 4
15752ATOM 6921 O LIG 1 6.774 13.024 5.592 1.00 0.00 LIG
15753ATOM 6922 O1 LIG 1 6.781 13.646 7.763 1.00 0.00 LIG
15754ATOM 6923 C LIG 1 4.146 15.860 9.876 1.00 0.00 LIG
15755ATOM 6924 C1 LIG 1 4.834 14.620 10.412 1.00 0.00 LIG
15756ATOM 6925 C2 LIG 1 4.814 16.314 8.596 1.00 0.00 LIG
15757ATOM 6926 C3 LIG 1 3.981 13.923 11.454 1.00 0.00 LIG
15758ATOM 6927 C4 LIG 1 4.372 17.707 8.180 1.00 0.00 LIG
15759ATOM 6928 C5 LIG 1 2.833 13.159 10.809 1.00 0.00 LIG
15760ATOM 6929 C6 LIG 1 2.875 17.874 7.965 1.00 0.00 LIG
15761ATOM 6930 C7 LIG 1 3.197 11.716 10.545 1.00 0.00 LIG
15762ATOM 6931 C8 LIG 1 2.349 16.998 6.842 1.00 0.00 LIG
15763ATOM 6932 C9 LIG 1 2.857 11.291 9.132 1.00 0.00 LIG
15764ATOM 6933 C10 LIG 1 0.899 17.328 6.520 1.00 0.00 LIG
15765ATOM 6934 C11 LIG 1 3.845 11.786 8.092 1.00 0.00 LIG
15766ATOM 6935 C12 LIG 1 0.721 18.654 5.803 1.00 0.00 LIG
15767ATOM 6936 C13 LIG 1 5.237 11.251 8.374 1.00 0.00 LIG
15768ATOM 6937 C14 LIG 1 1.201 18.574 4.371 1.00 0.00 LIG
15769ATOM 6938 C15 LIG 1 6.132 11.395 7.167 1.00 0.00 LIG
15770ATOM 6939 C16 LIG 1 1.094 19.936 3.735 1.00 0.00 LIG
15771ATOM 6940 C17 LIG 1 6.502 12.827 6.902 1.00 0.00 LIG
15772ATOM 6941 H LIG 1 4.188 16.653 10.627 1.00 0.00 LIG
15773ATOM 6942 H1 LIG 1 3.093 15.658 9.675 1.00 0.00 LIG
15774ATOM 6943 H2 LIG 1 5.790 14.911 10.855 1.00 0.00 LIG
15775ATOM 6944 H3 LIG 1 5.052 13.932 9.596 1.00 0.00 LIG
15776ATOM 6945 H4 LIG 1 4.607 15.593 7.801 1.00 0.00 LIG
15777ATOM 6946 H5 LIG 1 5.898 16.320 8.742 1.00 0.00 LIG
15778ATOM 6947 H6 LIG 1 3.584 14.676 12.139 1.00 0.00 LIG
15779ATOM 6948 H7 LIG 1 4.598 13.239 12.043 1.00 0.00 LIG
15780ATOM 6949 H8 LIG 1 4.894 17.980 7.259 1.00 0.00 LIG
15781ATOM 6950 H9 LIG 1 4.691 18.416 8.949 1.00 0.00 LIG
15782ATOM 6951 H10 LIG 1 2.499 13.645 9.891 1.00 0.00 LIG
15783ATOM 6952 H11 LIG 1 1.986 13.163 11.501 1.00 0.00 LIG
15784ATOM 6953 H12 LIG 1 2.692 18.925 7.734 1.00 0.00 LIG
15785ATOM 6954 H13 LIG 1 2.324 17.662 8.884 1.00 0.00 LIG
15786ATOM 6955 H14 LIG 1 2.607 11.096 11.225 1.00 0.00 LIG
15787ATOM 6956 H15 LIG 1 4.245 11.528 10.781 1.00 0.00 LIG
15788ATOM 6957 H16 LIG 1 2.405 15.951 7.150 1.00 0.00 LIG
15789ATOM 6958 H17 LIG 1 2.981 17.105 5.957 1.00 0.00 LIG
15790ATOM 6959 H18 LIG 1 1.853 11.643 8.880 1.00 0.00 LIG
15791ATOM 6960 H19 LIG 1 2.838 10.199 9.095 1.00 0.00 LIG
15792ATOM 6961 H20 LIG 1 0.327 17.360 7.450 1.00 0.00 LIG
15793ATOM 6962 H21 LIG 1 0.476 16.531 5.902 1.00 0.00 LIG
15794ATOM 6963 H22 LIG 1 3.858 12.878 8.062 1.00 0.00 LIG
15795ATOM 6964 H23 LIG 1 3.518 11.443 7.107 1.00 0.00 LIG
15796ATOM 6965 H24 LIG 1 1.241 19.458 6.327 1.00 0.00 LIG
15797ATOM 6966 H25 LIG 1 -0.341 18.915 5.799 1.00 0.00 LIG
15798ATOM 6967 H26 LIG 1 5.164 10.191 8.627 1.00 0.00 LIG
15799ATOM 6968 H27 LIG 1 5.678 11.761 9.234 1.00 0.00 LIG
15800ATOM 6969 H28 LIG 1 0.589 17.856 3.819 1.00 0.00 LIG
15801ATOM 6970 H29 LIG 1 2.239 18.237 4.322 1.00 0.00 LIG
15802ATOM 6971 H30 LIG 1 5.632 10.968 6.295 1.00 0.00 LIG
15803ATOM 6972 H31 LIG 1 7.056 10.845 7.341 1.00 0.00 LIG
15804ATOM 6973 H32 LIG 1 1.759 20.644 4.236 1.00 0.00 LIG
15805ATOM 6974 H33 LIG 1 0.072 20.309 3.819 1.00 0.00 LIG
15806ATOM 6975 H34 LIG 1 1.367 19.887 2.678 1.00 0.00 LIG
15807ATOM 6976 H35 LIG 1 7.099 13.939 5.457 1.00 0.00 LIG
15808TER
15809REMARK Energy: -54.1791
15810REMARK SimpleFitness: -54.1791
15811REMARK FullFitness: -1959.346
15812REMARK InterFull: -35.0012
15813REMARK IntraFull: -33.4478
15814REMARK solvFull: -2232.2
15815REMARK surfFull: 341.303
15816REMARK extraFull: 0.0
15817REMARK deltaGcompsolvpol: -2232.2
15818REMARK deltaGcompsolvnonpol: 341.303
15819REMARK deltaGprotsolvpol: -2238.93
15820REMARK deltaGprotsolvnonpol: 342.183
15821REMARK deltaGligsolvpol: -4.65527
15822REMARK deltaGligsolvnonpol: 8.77629
15823REMARK deltaGvdw: -35.0012
15824REMARK deltaGelec: 0.0
15825REMARK deltaG: -7.517822
15826REMARK Cluster: 33
15827REMARK ClusterRank: 5
15828ATOM 6921 O LIG 1 6.774 13.024 5.592 1.00 0.00 LIG
15829ATOM 6922 O1 LIG 1 6.781 13.646 7.763 1.00 0.00 LIG
15830ATOM 6923 C LIG 1 4.146 15.860 9.876 1.00 0.00 LIG
15831ATOM 6924 C1 LIG 1 4.834 14.620 10.412 1.00 0.00 LIG
15832ATOM 6925 C2 LIG 1 4.814 16.314 8.596 1.00 0.00 LIG
15833ATOM 6926 C3 LIG 1 3.981 13.923 11.454 1.00 0.00 LIG
15834ATOM 6927 C4 LIG 1 4.372 17.707 8.180 1.00 0.00 LIG
15835ATOM 6928 C5 LIG 1 2.833 13.159 10.809 1.00 0.00 LIG
15836ATOM 6929 C6 LIG 1 2.875 17.874 7.965 1.00 0.00 LIG
15837ATOM 6930 C7 LIG 1 3.197 11.716 10.545 1.00 0.00 LIG
15838ATOM 6931 C8 LIG 1 2.349 16.998 6.842 1.00 0.00 LIG
15839ATOM 6932 C9 LIG 1 2.857 11.291 9.132 1.00 0.00 LIG
15840ATOM 6933 C10 LIG 1 0.899 17.328 6.520 1.00 0.00 LIG
15841ATOM 6934 C11 LIG 1 3.845 11.786 8.092 1.00 0.00 LIG
15842ATOM 6935 C12 LIG 1 0.721 18.654 5.803 1.00 0.00 LIG
15843ATOM 6936 C13 LIG 1 5.237 11.251 8.374 1.00 0.00 LIG
15844ATOM 6937 C14 LIG 1 1.201 18.574 4.371 1.00 0.00 LIG
15845ATOM 6938 C15 LIG 1 6.132 11.395 7.167 1.00 0.00 LIG
15846ATOM 6939 C16 LIG 1 1.094 19.936 3.735 1.00 0.00 LIG
15847ATOM 6940 C17 LIG 1 6.502 12.827 6.902 1.00 0.00 LIG
15848ATOM 6941 H LIG 1 4.188 16.653 10.627 1.00 0.00 LIG
15849ATOM 6942 H1 LIG 1 3.093 15.658 9.675 1.00 0.00 LIG
15850ATOM 6943 H2 LIG 1 5.790 14.911 10.855 1.00 0.00 LIG
15851ATOM 6944 H3 LIG 1 5.052 13.932 9.596 1.00 0.00 LIG
15852ATOM 6945 H4 LIG 1 4.607 15.593 7.801 1.00 0.00 LIG
15853ATOM 6946 H5 LIG 1 5.898 16.320 8.742 1.00 0.00 LIG
15854ATOM 6947 H6 LIG 1 3.584 14.676 12.139 1.00 0.00 LIG
15855ATOM 6948 H7 LIG 1 4.598 13.239 12.043 1.00 0.00 LIG
15856ATOM 6949 H8 LIG 1 4.894 17.980 7.259 1.00 0.00 LIG
15857ATOM 6950 H9 LIG 1 4.691 18.416 8.949 1.00 0.00 LIG
15858ATOM 6951 H10 LIG 1 2.499 13.645 9.891 1.00 0.00 LIG
15859ATOM 6952 H11 LIG 1 1.986 13.163 11.501 1.00 0.00 LIG
15860ATOM 6953 H12 LIG 1 2.692 18.925 7.734 1.00 0.00 LIG
15861ATOM 6954 H13 LIG 1 2.324 17.662 8.884 1.00 0.00 LIG
15862ATOM 6955 H14 LIG 1 2.607 11.096 11.225 1.00 0.00 LIG
15863ATOM 6956 H15 LIG 1 4.245 11.528 10.781 1.00 0.00 LIG
15864ATOM 6957 H16 LIG 1 2.405 15.951 7.150 1.00 0.00 LIG
15865ATOM 6958 H17 LIG 1 2.981 17.105 5.957 1.00 0.00 LIG
15866ATOM 6959 H18 LIG 1 1.853 11.643 8.880 1.00 0.00 LIG
15867ATOM 6960 H19 LIG 1 2.838 10.199 9.095 1.00 0.00 LIG
15868ATOM 6961 H20 LIG 1 0.327 17.360 7.450 1.00 0.00 LIG
15869ATOM 6962 H21 LIG 1 0.476 16.531 5.902 1.00 0.00 LIG
15870ATOM 6963 H22 LIG 1 3.858 12.878 8.062 1.00 0.00 LIG
15871ATOM 6964 H23 LIG 1 3.518 11.443 7.107 1.00 0.00 LIG
15872ATOM 6965 H24 LIG 1 1.241 19.458 6.327 1.00 0.00 LIG
15873ATOM 6966 H25 LIG 1 -0.341 18.915 5.799 1.00 0.00 LIG
15874ATOM 6967 H26 LIG 1 5.164 10.191 8.627 1.00 0.00 LIG
15875ATOM 6968 H27 LIG 1 5.678 11.761 9.234 1.00 0.00 LIG
15876ATOM 6969 H28 LIG 1 0.589 17.856 3.819 1.00 0.00 LIG
15877ATOM 6970 H29 LIG 1 2.239 18.237 4.322 1.00 0.00 LIG
15878ATOM 6971 H30 LIG 1 5.632 10.968 6.295 1.00 0.00 LIG
15879ATOM 6972 H31 LIG 1 7.056 10.845 7.341 1.00 0.00 LIG
15880ATOM 6973 H32 LIG 1 1.759 20.644 4.236 1.00 0.00 LIG
15881ATOM 6974 H33 LIG 1 0.072 20.309 3.819 1.00 0.00 LIG
15882ATOM 6975 H34 LIG 1 1.367 19.887 2.678 1.00 0.00 LIG
15883ATOM 6976 H35 LIG 1 7.099 13.939 5.457 1.00 0.00 LIG
15884TER
15885REMARK Energy: -54.1791
15886REMARK SimpleFitness: -54.1791
15887REMARK FullFitness: -1959.346
15888REMARK InterFull: -35.0012
15889REMARK IntraFull: -33.4478
15890REMARK solvFull: -2232.2
15891REMARK surfFull: 341.303
15892REMARK extraFull: 0.0
15893REMARK deltaGcompsolvpol: -2232.2
15894REMARK deltaGcompsolvnonpol: 341.303
15895REMARK deltaGprotsolvpol: -2238.93
15896REMARK deltaGprotsolvnonpol: 342.183
15897REMARK deltaGligsolvpol: -4.65527
15898REMARK deltaGligsolvnonpol: 8.77629
15899REMARK deltaGvdw: -35.0012
15900REMARK deltaGelec: 0.0
15901REMARK deltaG: -7.517822
15902REMARK Cluster: 33
15903REMARK ClusterRank: 6
15904ATOM 6921 O LIG 1 6.774 13.024 5.592 1.00 0.00 LIG
15905ATOM 6922 O1 LIG 1 6.781 13.646 7.763 1.00 0.00 LIG
15906ATOM 6923 C LIG 1 4.146 15.860 9.876 1.00 0.00 LIG
15907ATOM 6924 C1 LIG 1 4.834 14.620 10.412 1.00 0.00 LIG
15908ATOM 6925 C2 LIG 1 4.814 16.314 8.596 1.00 0.00 LIG
15909ATOM 6926 C3 LIG 1 3.981 13.923 11.454 1.00 0.00 LIG
15910ATOM 6927 C4 LIG 1 4.372 17.707 8.180 1.00 0.00 LIG
15911ATOM 6928 C5 LIG 1 2.833 13.159 10.809 1.00 0.00 LIG
15912ATOM 6929 C6 LIG 1 2.875 17.874 7.965 1.00 0.00 LIG
15913ATOM 6930 C7 LIG 1 3.197 11.716 10.545 1.00 0.00 LIG
15914ATOM 6931 C8 LIG 1 2.349 16.998 6.842 1.00 0.00 LIG
15915ATOM 6932 C9 LIG 1 2.857 11.291 9.132 1.00 0.00 LIG
15916ATOM 6933 C10 LIG 1 0.899 17.328 6.520 1.00 0.00 LIG
15917ATOM 6934 C11 LIG 1 3.845 11.786 8.092 1.00 0.00 LIG
15918ATOM 6935 C12 LIG 1 0.721 18.654 5.803 1.00 0.00 LIG
15919ATOM 6936 C13 LIG 1 5.237 11.251 8.374 1.00 0.00 LIG
15920ATOM 6937 C14 LIG 1 1.201 18.574 4.371 1.00 0.00 LIG
15921ATOM 6938 C15 LIG 1 6.132 11.395 7.167 1.00 0.00 LIG
15922ATOM 6939 C16 LIG 1 1.094 19.936 3.735 1.00 0.00 LIG
15923ATOM 6940 C17 LIG 1 6.502 12.827 6.902 1.00 0.00 LIG
15924ATOM 6941 H LIG 1 4.188 16.653 10.627 1.00 0.00 LIG
15925ATOM 6942 H1 LIG 1 3.093 15.658 9.675 1.00 0.00 LIG
15926ATOM 6943 H2 LIG 1 5.790 14.911 10.855 1.00 0.00 LIG
15927ATOM 6944 H3 LIG 1 5.052 13.932 9.596 1.00 0.00 LIG
15928ATOM 6945 H4 LIG 1 4.607 15.593 7.801 1.00 0.00 LIG
15929ATOM 6946 H5 LIG 1 5.898 16.320 8.742 1.00 0.00 LIG
15930ATOM 6947 H6 LIG 1 3.584 14.676 12.139 1.00 0.00 LIG
15931ATOM 6948 H7 LIG 1 4.598 13.239 12.043 1.00 0.00 LIG
15932ATOM 6949 H8 LIG 1 4.894 17.980 7.259 1.00 0.00 LIG
15933ATOM 6950 H9 LIG 1 4.691 18.416 8.949 1.00 0.00 LIG
15934ATOM 6951 H10 LIG 1 2.499 13.645 9.891 1.00 0.00 LIG
15935ATOM 6952 H11 LIG 1 1.986 13.163 11.501 1.00 0.00 LIG
15936ATOM 6953 H12 LIG 1 2.692 18.925 7.734 1.00 0.00 LIG
15937ATOM 6954 H13 LIG 1 2.324 17.662 8.884 1.00 0.00 LIG
15938ATOM 6955 H14 LIG 1 2.607 11.096 11.225 1.00 0.00 LIG
15939ATOM 6956 H15 LIG 1 4.245 11.528 10.781 1.00 0.00 LIG
15940ATOM 6957 H16 LIG 1 2.405 15.951 7.150 1.00 0.00 LIG
15941ATOM 6958 H17 LIG 1 2.981 17.105 5.957 1.00 0.00 LIG
15942ATOM 6959 H18 LIG 1 1.853 11.643 8.880 1.00 0.00 LIG
15943ATOM 6960 H19 LIG 1 2.838 10.199 9.095 1.00 0.00 LIG
15944ATOM 6961 H20 LIG 1 0.327 17.360 7.450 1.00 0.00 LIG
15945ATOM 6962 H21 LIG 1 0.476 16.531 5.902 1.00 0.00 LIG
15946ATOM 6963 H22 LIG 1 3.858 12.878 8.062 1.00 0.00 LIG
15947ATOM 6964 H23 LIG 1 3.518 11.443 7.107 1.00 0.00 LIG
15948ATOM 6965 H24 LIG 1 1.241 19.458 6.327 1.00 0.00 LIG
15949ATOM 6966 H25 LIG 1 -0.341 18.915 5.799 1.00 0.00 LIG
15950ATOM 6967 H26 LIG 1 5.164 10.191 8.627 1.00 0.00 LIG
15951ATOM 6968 H27 LIG 1 5.678 11.761 9.234 1.00 0.00 LIG
15952ATOM 6969 H28 LIG 1 0.589 17.856 3.819 1.00 0.00 LIG
15953ATOM 6970 H29 LIG 1 2.239 18.237 4.322 1.00 0.00 LIG
15954ATOM 6971 H30 LIG 1 5.632 10.968 6.295 1.00 0.00 LIG
15955ATOM 6972 H31 LIG 1 7.056 10.845 7.341 1.00 0.00 LIG
15956ATOM 6973 H32 LIG 1 1.759 20.644 4.236 1.00 0.00 LIG
15957ATOM 6974 H33 LIG 1 0.072 20.309 3.819 1.00 0.00 LIG
15958ATOM 6975 H34 LIG 1 1.367 19.887 2.678 1.00 0.00 LIG
15959ATOM 6976 H35 LIG 1 7.099 13.939 5.457 1.00 0.00 LIG
15960TER
15961REMARK Energy: -54.0917
15962REMARK SimpleFitness: -54.0917
15963REMARK FullFitness: -1958.2665
15964REMARK InterFull: -35.7232
15965REMARK IntraFull: -33.7004
15966REMARK solvFull: -2230.15
15967REMARK surfFull: 341.307
15968REMARK extraFull: 0.0
15969REMARK deltaGcompsolvpol: -2230.15
15970REMARK deltaGcompsolvnonpol: 341.307
15971REMARK deltaGprotsolvpol: -2238.93
15972REMARK deltaGprotsolvnonpol: 342.183
15973REMARK deltaGligsolvpol: -4.13212
15974REMARK deltaGligsolvnonpol: 8.77416
15975REMARK deltaGvdw: -35.7232
15976REMARK deltaGelec: 0.0
15977REMARK deltaG: -7.492097
15978REMARK Cluster: 33
15979REMARK ClusterRank: 7
15980ATOM 6921 O LIG 1 5.695 13.510 5.915 1.00 0.00 LIG
15981ATOM 6922 O1 LIG 1 7.161 13.638 7.643 1.00 0.00 LIG
15982ATOM 6923 C LIG 1 4.239 15.837 9.860 1.00 0.00 LIG
15983ATOM 6924 C1 LIG 1 4.905 14.585 10.396 1.00 0.00 LIG
15984ATOM 6925 C2 LIG 1 4.942 16.300 8.603 1.00 0.00 LIG
15985ATOM 6926 C3 LIG 1 4.037 13.907 11.438 1.00 0.00 LIG
15986ATOM 6927 C4 LIG 1 4.485 17.685 8.176 1.00 0.00 LIG
15987ATOM 6928 C5 LIG 1 2.872 13.165 10.800 1.00 0.00 LIG
15988ATOM 6929 C6 LIG 1 2.996 17.805 7.883 1.00 0.00 LIG
15989ATOM 6930 C7 LIG 1 3.204 11.711 10.545 1.00 0.00 LIG
15990ATOM 6931 C8 LIG 1 2.573 16.959 6.692 1.00 0.00 LIG
15991ATOM 6932 C9 LIG 1 2.848 11.278 9.139 1.00 0.00 LIG
15992ATOM 6933 C10 LIG 1 1.110 17.184 6.337 1.00 0.00 LIG
15993ATOM 6934 C11 LIG 1 3.810 11.790 8.083 1.00 0.00 LIG
15994ATOM 6935 C12 LIG 1 0.811 18.568 5.786 1.00 0.00 LIG
15995ATOM 6936 C13 LIG 1 5.217 11.279 8.332 1.00 0.00 LIG
15996ATOM 6937 C14 LIG 1 1.407 18.758 4.406 1.00 0.00 LIG
15997ATOM 6938 C15 LIG 1 6.112 11.523 7.139 1.00 0.00 LIG
15998ATOM 6939 C16 LIG 1 1.115 20.158 3.927 1.00 0.00 LIG
15999ATOM 6940 C17 LIG 1 6.408 12.982 6.937 1.00 0.00 LIG
16000ATOM 6941 H LIG 1 4.268 16.620 10.622 1.00 0.00 LIG
16001ATOM 6942 H1 LIG 1 3.188 15.644 9.633 1.00 0.00 LIG
16002ATOM 6943 H2 LIG 1 5.865 14.860 10.842 1.00 0.00 LIG
16003ATOM 6944 H3 LIG 1 5.116 13.897 9.578 1.00 0.00 LIG
16004ATOM 6945 H4 LIG 1 4.775 15.576 7.801 1.00 0.00 LIG
16005ATOM 6946 H5 LIG 1 6.020 16.327 8.785 1.00 0.00 LIG
16006ATOM 6947 H6 LIG 1 3.654 14.669 12.123 1.00 0.00 LIG
16007ATOM 6948 H7 LIG 1 4.639 13.213 12.029 1.00 0.00 LIG
16008ATOM 6949 H8 LIG 1 5.047 17.982 7.286 1.00 0.00 LIG
16009ATOM 6950 H9 LIG 1 4.741 18.395 8.967 1.00 0.00 LIG
16010ATOM 6951 H10 LIG 1 2.545 13.653 9.880 1.00 0.00 LIG
16011ATOM 6952 H11 LIG 1 2.026 13.191 11.493 1.00 0.00 LIG
16012ATOM 6953 H12 LIG 1 2.789 18.858 7.682 1.00 0.00 LIG
16013ATOM 6954 H13 LIG 1 2.401 17.534 8.758 1.00 0.00 LIG
16014ATOM 6955 H14 LIG 1 2.607 11.109 11.234 1.00 0.00 LIG
16015ATOM 6956 H15 LIG 1 4.250 11.504 10.775 1.00 0.00 LIG
16016ATOM 6957 H16 LIG 1 2.708 15.902 6.934 1.00 0.00 LIG
16017ATOM 6958 H17 LIG 1 3.219 17.172 5.837 1.00 0.00 LIG
16018ATOM 6959 H18 LIG 1 1.835 11.613 8.903 1.00 0.00 LIG
16019ATOM 6960 H19 LIG 1 2.847 10.186 9.103 1.00 0.00 LIG
16020ATOM 6961 H20 LIG 1 0.501 17.034 7.231 1.00 0.00 LIG
16021ATOM 6962 H21 LIG 1 0.800 16.433 5.604 1.00 0.00 LIG
16022ATOM 6963 H22 LIG 1 3.801 12.883 8.059 1.00 0.00 LIG
16023ATOM 6964 H23 LIG 1 3.472 11.446 7.102 1.00 0.00 LIG
16024ATOM 6965 H24 LIG 1 1.172 19.350 6.459 1.00 0.00 LIG
16025ATOM 6966 H25 LIG 1 -0.274 18.693 5.719 1.00 0.00 LIG
16026ATOM 6967 H26 LIG 1 5.179 10.205 8.532 1.00 0.00 LIG
16027ATOM 6968 H27 LIG 1 5.647 11.758 9.215 1.00 0.00 LIG
16028ATOM 6969 H28 LIG 1 0.971 18.030 3.717 1.00 0.00 LIG
16029ATOM 6970 H29 LIG 1 2.489 18.602 4.416 1.00 0.00 LIG
16030ATOM 6971 H30 LIG 1 5.678 11.092 6.236 1.00 0.00 LIG
16031ATOM 6972 H31 LIG 1 7.070 11.028 7.303 1.00 0.00 LIG
16032ATOM 6973 H32 LIG 1 1.588 20.896 4.581 1.00 0.00 LIG
16033ATOM 6974 H33 LIG 1 0.037 20.338 3.934 1.00 0.00 LIG
16034ATOM 6975 H34 LIG 1 1.491 20.301 2.909 1.00 0.00 LIG
16035ATOM 6976 H35 LIG 1 5.881 14.470 5.835 1.00 0.00 LIG
16036TER
16037REMARK Energy: -56.7603
16038REMARK SimpleFitness: -56.7603
16039REMARK FullFitness: -1959.0039
16040REMARK InterFull: -37.9914
16041REMARK IntraFull: -37.4424
16042REMARK solvFull: -2223.11
16043REMARK surfFull: 339.54
16044REMARK extraFull: 0.0
16045REMARK deltaGcompsolvpol: -2223.11
16046REMARK deltaGcompsolvnonpol: 339.54
16047REMARK deltaGprotsolvpol: -2238.93
16048REMARK deltaGprotsolvnonpol: 342.183
16049REMARK deltaGligsolvpol: -5.33642
16050REMARK deltaGligsolvnonpol: 8.08723
16051REMARK deltaGvdw: -37.9914
16052REMARK deltaGelec: 0.0
16053REMARK deltaG: -7.3043046
16054REMARK Cluster: 34
16055REMARK ClusterRank: 0
16056ATOM 6921 O LIG 1 -8.221 -8.010 -5.372 1.00 0.00 LIG
16057ATOM 6922 O1 LIG 1 -8.369 -8.163 -7.623 1.00 0.00 LIG
16058ATOM 6923 C LIG 1 -8.003 1.693 -7.077 1.00 0.00 LIG
16059ATOM 6924 C1 LIG 1 -7.606 1.752 -5.615 1.00 0.00 LIG
16060ATOM 6925 C2 LIG 1 -8.588 3.006 -7.556 1.00 0.00 LIG
16061ATOM 6926 C3 LIG 1 -6.789 0.541 -5.208 1.00 0.00 LIG
16062ATOM 6927 C4 LIG 1 -9.946 3.267 -6.934 1.00 0.00 LIG
16063ATOM 6928 C5 LIG 1 -7.610 -0.734 -5.199 1.00 0.00 LIG
16064ATOM 6929 C6 LIG 1 -10.589 4.511 -7.514 1.00 0.00 LIG
16065ATOM 6930 C7 LIG 1 -6.893 -1.770 -4.362 1.00 0.00 LIG
16066ATOM 6931 C8 LIG 1 -11.085 4.261 -8.927 1.00 0.00 LIG
16067ATOM 6932 C9 LIG 1 -7.619 -3.097 -4.335 1.00 0.00 LIG
16068ATOM 6933 C10 LIG 1 -11.872 5.441 -9.475 1.00 0.00 LIG
16069ATOM 6934 C11 LIG 1 -7.365 -3.891 -5.597 1.00 0.00 LIG
16070ATOM 6935 C12 LIG 1 -11.074 6.734 -9.588 1.00 0.00 LIG
16071ATOM 6936 C13 LIG 1 -7.955 -5.274 -5.451 1.00 0.00 LIG
16072ATOM 6937 C14 LIG 1 -9.820 6.626 -10.441 1.00 0.00 LIG
16073ATOM 6938 C15 LIG 1 -7.547 -6.125 -6.641 1.00 0.00 LIG
16074ATOM 6939 C16 LIG 1 -10.143 6.312 -11.884 1.00 0.00 LIG
16075ATOM 6940 C17 LIG 1 -8.184 -7.489 -6.622 1.00 0.00 LIG
16076ATOM 6941 H LIG 1 -8.718 0.883 -7.247 1.00 0.00 LIG
16077ATOM 6942 H1 LIG 1 -7.117 1.483 -7.676 1.00 0.00 LIG
16078ATOM 6943 H2 LIG 1 -8.493 1.824 -4.980 1.00 0.00 LIG
16079ATOM 6944 H3 LIG 1 -7.010 2.653 -5.445 1.00 0.00 LIG
16080ATOM 6945 H4 LIG 1 -8.673 2.963 -8.643 1.00 0.00 LIG
16081ATOM 6946 H5 LIG 1 -7.908 3.828 -7.316 1.00 0.00 LIG
16082ATOM 6947 H6 LIG 1 -6.382 0.707 -4.211 1.00 0.00 LIG
16083ATOM 6948 H7 LIG 1 -5.929 0.425 -5.870 1.00 0.00 LIG
16084ATOM 6949 H8 LIG 1 -9.835 3.402 -5.856 1.00 0.00 LIG
16085ATOM 6950 H9 LIG 1 -10.600 2.405 -7.091 1.00 0.00 LIG
16086ATOM 6951 H10 LIG 1 -7.773 -1.093 -6.217 1.00 0.00 LIG
16087ATOM 6952 H11 LIG 1 -8.587 -0.544 -4.754 1.00 0.00 LIG
16088ATOM 6953 H12 LIG 1 -9.868 5.332 -7.496 1.00 0.00 LIG
16089ATOM 6954 H13 LIG 1 -11.437 4.801 -6.888 1.00 0.00 LIG
16090ATOM 6955 H14 LIG 1 -6.838 -1.391 -3.344 1.00 0.00 LIG
16091ATOM 6956 H15 LIG 1 -5.868 -1.903 -4.708 1.00 0.00 LIG
16092ATOM 6957 H16 LIG 1 -11.735 3.382 -8.920 1.00 0.00 LIG
16093ATOM 6958 H17 LIG 1 -10.251 4.026 -9.592 1.00 0.00 LIG
16094ATOM 6959 H18 LIG 1 -8.689 -2.935 -4.198 1.00 0.00 LIG
16095ATOM 6960 H19 LIG 1 -7.264 -3.676 -3.478 1.00 0.00 LIG
16096ATOM 6961 H20 LIG 1 -12.732 5.621 -8.825 1.00 0.00 LIG
16097ATOM 6962 H21 LIG 1 -12.273 5.171 -10.455 1.00 0.00 LIG
16098ATOM 6963 H22 LIG 1 -6.289 -3.976 -5.766 1.00 0.00 LIG
16099ATOM 6964 H23 LIG 1 -7.798 -3.386 -6.465 1.00 0.00 LIG
16100ATOM 6965 H24 LIG 1 -10.797 7.080 -8.590 1.00 0.00 LIG
16101ATOM 6966 H25 LIG 1 -11.722 7.506 -10.013 1.00 0.00 LIG
16102ATOM 6967 H26 LIG 1 -9.045 -5.211 -5.378 1.00 0.00 LIG
16103ATOM 6968 H27 LIG 1 -7.596 -5.721 -4.520 1.00 0.00 LIG
16104ATOM 6969 H28 LIG 1 -9.139 5.872 -10.039 1.00 0.00 LIG
16105ATOM 6970 H29 LIG 1 -9.289 7.579 -10.404 1.00 0.00 LIG
16106ATOM 6971 H30 LIG 1 -6.461 -6.249 -6.667 1.00 0.00 LIG
16107ATOM 6972 H31 LIG 1 -7.863 -5.628 -7.562 1.00 0.00 LIG
16108ATOM 6973 H32 LIG 1 -10.849 7.043 -12.286 1.00 0.00 LIG
16109ATOM 6974 H33 LIG 1 -10.581 5.316 -11.983 1.00 0.00 LIG
16110ATOM 6975 H34 LIG 1 -9.232 6.342 -12.488 1.00 0.00 LIG
16111ATOM 6976 H35 LIG 1 -8.595 -8.918 -5.379 1.00 0.00 LIG
16112TER
16113REMARK Energy: -56.7596
16114REMARK SimpleFitness: -56.7596
16115REMARK FullFitness: -1958.8826
16116REMARK InterFull: -38.081
16117REMARK IntraFull: -37.3526
16118REMARK solvFull: -2222.99
16119REMARK surfFull: 339.541
16120REMARK extraFull: 0.0
16121REMARK deltaGcompsolvpol: -2222.99
16122REMARK deltaGcompsolvnonpol: 339.541
16123REMARK deltaGprotsolvpol: -2238.93
16124REMARK deltaGprotsolvnonpol: 342.183
16125REMARK deltaGligsolvpol: -5.3407
16126REMARK deltaGligsolvnonpol: 8.08065
16127REMARK deltaGvdw: -38.081
16128REMARK deltaGelec: 0.0
16129REMARK deltaG: -7.304453
16130REMARK Cluster: 34
16131REMARK ClusterRank: 1
16132ATOM 6921 O LIG 1 -8.178 -8.026 -5.220 1.00 0.00 LIG
16133ATOM 6922 O1 LIG 1 -8.425 -8.235 -7.458 1.00 0.00 LIG
16134ATOM 6923 C LIG 1 -7.983 1.705 -7.078 1.00 0.00 LIG
16135ATOM 6924 C1 LIG 1 -7.602 1.754 -5.612 1.00 0.00 LIG
16136ATOM 6925 C2 LIG 1 -8.577 3.017 -7.549 1.00 0.00 LIG
16137ATOM 6926 C3 LIG 1 -6.783 0.542 -5.209 1.00 0.00 LIG
16138ATOM 6927 C4 LIG 1 -9.944 3.259 -6.940 1.00 0.00 LIG
16139ATOM 6928 C5 LIG 1 -7.602 -0.734 -5.201 1.00 0.00 LIG
16140ATOM 6929 C6 LIG 1 -10.593 4.500 -7.518 1.00 0.00 LIG
16141ATOM 6930 C7 LIG 1 -6.883 -1.768 -4.363 1.00 0.00 LIG
16142ATOM 6931 C8 LIG 1 -11.079 4.251 -8.935 1.00 0.00 LIG
16143ATOM 6932 C9 LIG 1 -7.617 -3.089 -4.312 1.00 0.00 LIG
16144ATOM 6933 C10 LIG 1 -11.872 5.427 -9.482 1.00 0.00 LIG
16145ATOM 6934 C11 LIG 1 -7.386 -3.903 -5.566 1.00 0.00 LIG
16146ATOM 6935 C12 LIG 1 -11.085 6.727 -9.584 1.00 0.00 LIG
16147ATOM 6936 C13 LIG 1 -7.959 -5.288 -5.375 1.00 0.00 LIG
16148ATOM 6937 C14 LIG 1 -9.825 6.633 -10.430 1.00 0.00 LIG
16149ATOM 6938 C15 LIG 1 -7.591 -6.162 -6.562 1.00 0.00 LIG
16150ATOM 6939 C16 LIG 1 -10.138 6.329 -11.878 1.00 0.00 LIG
16151ATOM 6940 C17 LIG 1 -8.207 -7.533 -6.482 1.00 0.00 LIG
16152ATOM 6941 H LIG 1 -8.687 0.890 -7.264 1.00 0.00 LIG
16153ATOM 6942 H1 LIG 1 -7.087 1.512 -7.669 1.00 0.00 LIG
16154ATOM 6943 H2 LIG 1 -8.496 1.814 -4.986 1.00 0.00 LIG
16155ATOM 6944 H3 LIG 1 -7.013 2.656 -5.428 1.00 0.00 LIG
16156ATOM 6945 H4 LIG 1 -8.650 2.984 -8.639 1.00 0.00 LIG
16157ATOM 6946 H5 LIG 1 -7.908 3.844 -7.295 1.00 0.00 LIG
16158ATOM 6947 H6 LIG 1 -6.377 0.708 -4.211 1.00 0.00 LIG
16159ATOM 6948 H7 LIG 1 -5.922 0.429 -5.871 1.00 0.00 LIG
16160ATOM 6949 H8 LIG 1 -9.845 3.388 -5.859 1.00 0.00 LIG
16161ATOM 6950 H9 LIG 1 -10.586 2.390 -7.109 1.00 0.00 LIG
16162ATOM 6951 H10 LIG 1 -7.764 -1.094 -6.219 1.00 0.00 LIG
16163ATOM 6952 H11 LIG 1 -8.580 -0.545 -4.757 1.00 0.00 LIG
16164ATOM 6953 H12 LIG 1 -9.880 5.327 -7.492 1.00 0.00 LIG
16165ATOM 6954 H13 LIG 1 -11.448 4.779 -6.895 1.00 0.00 LIG
16166ATOM 6955 H14 LIG 1 -6.814 -1.380 -3.349 1.00 0.00 LIG
16167ATOM 6956 H15 LIG 1 -5.863 -1.912 -4.719 1.00 0.00 LIG
16168ATOM 6957 H16 LIG 1 -11.722 3.367 -8.936 1.00 0.00 LIG
16169ATOM 6958 H17 LIG 1 -10.240 4.026 -9.597 1.00 0.00 LIG
16170ATOM 6959 H18 LIG 1 -8.685 -2.918 -4.162 1.00 0.00 LIG
16171ATOM 6960 H19 LIG 1 -7.254 -3.659 -3.453 1.00 0.00 LIG
16172ATOM 6961 H20 LIG 1 -12.739 5.596 -8.837 1.00 0.00 LIG
16173ATOM 6962 H21 LIG 1 -12.265 5.158 -10.466 1.00 0.00 LIG
16174ATOM 6963 H22 LIG 1 -6.314 -3.981 -5.762 1.00 0.00 LIG
16175ATOM 6964 H23 LIG 1 -7.848 -3.420 -6.432 1.00 0.00 LIG
16176ATOM 6965 H24 LIG 1 -10.816 7.070 -8.582 1.00 0.00 LIG
16177ATOM 6966 H25 LIG 1 -11.736 7.496 -10.008 1.00 0.00 LIG
16178ATOM 6967 H26 LIG 1 -9.046 -5.231 -5.263 1.00 0.00 LIG
16179ATOM 6968 H27 LIG 1 -7.564 -5.715 -4.449 1.00 0.00 LIG
16180ATOM 6969 H28 LIG 1 -9.142 5.879 -10.031 1.00 0.00 LIG
16181ATOM 6970 H29 LIG 1 -9.299 7.588 -10.384 1.00 0.00 LIG
16182ATOM 6971 H30 LIG 1 -6.505 -6.272 -6.633 1.00 0.00 LIG
16183ATOM 6972 H31 LIG 1 -7.953 -5.690 -7.479 1.00 0.00 LIG
16184ATOM 6973 H32 LIG 1 -10.843 7.063 -12.278 1.00 0.00 LIG
16185ATOM 6974 H33 LIG 1 -10.574 5.333 -11.987 1.00 0.00 LIG
16186ATOM 6975 H34 LIG 1 -9.224 6.367 -12.476 1.00 0.00 LIG
16187ATOM 6976 H35 LIG 1 -8.538 -8.939 -5.188 1.00 0.00 LIG
16188TER
16189REMARK Energy: -56.7596
16190REMARK SimpleFitness: -56.7596
16191REMARK FullFitness: -1958.8826
16192REMARK InterFull: -38.081
16193REMARK IntraFull: -37.3526
16194REMARK solvFull: -2222.99
16195REMARK surfFull: 339.541
16196REMARK extraFull: 0.0
16197REMARK deltaGcompsolvpol: -2222.99
16198REMARK deltaGcompsolvnonpol: 339.541
16199REMARK deltaGprotsolvpol: -2238.93
16200REMARK deltaGprotsolvnonpol: 342.183
16201REMARK deltaGligsolvpol: -5.3407
16202REMARK deltaGligsolvnonpol: 8.08065
16203REMARK deltaGvdw: -38.081
16204REMARK deltaGelec: 0.0
16205REMARK deltaG: -7.304453
16206REMARK Cluster: 34
16207REMARK ClusterRank: 2
16208ATOM 6921 O LIG 1 -8.178 -8.026 -5.220 1.00 0.00 LIG
16209ATOM 6922 O1 LIG 1 -8.425 -8.235 -7.458 1.00 0.00 LIG
16210ATOM 6923 C LIG 1 -7.983 1.705 -7.078 1.00 0.00 LIG
16211ATOM 6924 C1 LIG 1 -7.602 1.754 -5.612 1.00 0.00 LIG
16212ATOM 6925 C2 LIG 1 -8.577 3.017 -7.549 1.00 0.00 LIG
16213ATOM 6926 C3 LIG 1 -6.783 0.542 -5.209 1.00 0.00 LIG
16214ATOM 6927 C4 LIG 1 -9.944 3.259 -6.940 1.00 0.00 LIG
16215ATOM 6928 C5 LIG 1 -7.602 -0.734 -5.201 1.00 0.00 LIG
16216ATOM 6929 C6 LIG 1 -10.593 4.500 -7.518 1.00 0.00 LIG
16217ATOM 6930 C7 LIG 1 -6.883 -1.768 -4.363 1.00 0.00 LIG
16218ATOM 6931 C8 LIG 1 -11.079 4.251 -8.935 1.00 0.00 LIG
16219ATOM 6932 C9 LIG 1 -7.617 -3.089 -4.312 1.00 0.00 LIG
16220ATOM 6933 C10 LIG 1 -11.872 5.427 -9.482 1.00 0.00 LIG
16221ATOM 6934 C11 LIG 1 -7.386 -3.903 -5.566 1.00 0.00 LIG
16222ATOM 6935 C12 LIG 1 -11.085 6.727 -9.584 1.00 0.00 LIG
16223ATOM 6936 C13 LIG 1 -7.959 -5.288 -5.375 1.00 0.00 LIG
16224ATOM 6937 C14 LIG 1 -9.825 6.633 -10.430 1.00 0.00 LIG
16225ATOM 6938 C15 LIG 1 -7.591 -6.162 -6.562 1.00 0.00 LIG
16226ATOM 6939 C16 LIG 1 -10.138 6.329 -11.878 1.00 0.00 LIG
16227ATOM 6940 C17 LIG 1 -8.207 -7.533 -6.482 1.00 0.00 LIG
16228ATOM 6941 H LIG 1 -8.687 0.890 -7.264 1.00 0.00 LIG
16229ATOM 6942 H1 LIG 1 -7.087 1.512 -7.669 1.00 0.00 LIG
16230ATOM 6943 H2 LIG 1 -8.496 1.814 -4.986 1.00 0.00 LIG
16231ATOM 6944 H3 LIG 1 -7.013 2.656 -5.428 1.00 0.00 LIG
16232ATOM 6945 H4 LIG 1 -8.650 2.984 -8.639 1.00 0.00 LIG
16233ATOM 6946 H5 LIG 1 -7.908 3.844 -7.295 1.00 0.00 LIG
16234ATOM 6947 H6 LIG 1 -6.377 0.708 -4.211 1.00 0.00 LIG
16235ATOM 6948 H7 LIG 1 -5.922 0.429 -5.871 1.00 0.00 LIG
16236ATOM 6949 H8 LIG 1 -9.845 3.388 -5.859 1.00 0.00 LIG
16237ATOM 6950 H9 LIG 1 -10.586 2.390 -7.109 1.00 0.00 LIG
16238ATOM 6951 H10 LIG 1 -7.764 -1.094 -6.219 1.00 0.00 LIG
16239ATOM 6952 H11 LIG 1 -8.580 -0.545 -4.757 1.00 0.00 LIG
16240ATOM 6953 H12 LIG 1 -9.880 5.327 -7.492 1.00 0.00 LIG
16241ATOM 6954 H13 LIG 1 -11.448 4.779 -6.895 1.00 0.00 LIG
16242ATOM 6955 H14 LIG 1 -6.814 -1.380 -3.349 1.00 0.00 LIG
16243ATOM 6956 H15 LIG 1 -5.863 -1.912 -4.719 1.00 0.00 LIG
16244ATOM 6957 H16 LIG 1 -11.722 3.367 -8.936 1.00 0.00 LIG
16245ATOM 6958 H17 LIG 1 -10.240 4.026 -9.597 1.00 0.00 LIG
16246ATOM 6959 H18 LIG 1 -8.685 -2.918 -4.162 1.00 0.00 LIG
16247ATOM 6960 H19 LIG 1 -7.254 -3.659 -3.453 1.00 0.00 LIG
16248ATOM 6961 H20 LIG 1 -12.739 5.596 -8.837 1.00 0.00 LIG
16249ATOM 6962 H21 LIG 1 -12.265 5.158 -10.466 1.00 0.00 LIG
16250ATOM 6963 H22 LIG 1 -6.314 -3.981 -5.762 1.00 0.00 LIG
16251ATOM 6964 H23 LIG 1 -7.848 -3.420 -6.432 1.00 0.00 LIG
16252ATOM 6965 H24 LIG 1 -10.816 7.070 -8.582 1.00 0.00 LIG
16253ATOM 6966 H25 LIG 1 -11.736 7.496 -10.008 1.00 0.00 LIG
16254ATOM 6967 H26 LIG 1 -9.046 -5.231 -5.263 1.00 0.00 LIG
16255ATOM 6968 H27 LIG 1 -7.564 -5.715 -4.449 1.00 0.00 LIG
16256ATOM 6969 H28 LIG 1 -9.142 5.879 -10.031 1.00 0.00 LIG
16257ATOM 6970 H29 LIG 1 -9.299 7.588 -10.384 1.00 0.00 LIG
16258ATOM 6971 H30 LIG 1 -6.505 -6.272 -6.633 1.00 0.00 LIG
16259ATOM 6972 H31 LIG 1 -7.953 -5.690 -7.479 1.00 0.00 LIG
16260ATOM 6973 H32 LIG 1 -10.843 7.063 -12.278 1.00 0.00 LIG
16261ATOM 6974 H33 LIG 1 -10.574 5.333 -11.987 1.00 0.00 LIG
16262ATOM 6975 H34 LIG 1 -9.224 6.367 -12.476 1.00 0.00 LIG
16263ATOM 6976 H35 LIG 1 -8.538 -8.939 -5.188 1.00 0.00 LIG
16264TER
16265REMARK Energy: -56.7596
16266REMARK SimpleFitness: -56.7596
16267REMARK FullFitness: -1958.8826
16268REMARK InterFull: -38.081
16269REMARK IntraFull: -37.3526
16270REMARK solvFull: -2222.99
16271REMARK surfFull: 339.541
16272REMARK extraFull: 0.0
16273REMARK deltaGcompsolvpol: -2222.99
16274REMARK deltaGcompsolvnonpol: 339.541
16275REMARK deltaGprotsolvpol: -2238.93
16276REMARK deltaGprotsolvnonpol: 342.183
16277REMARK deltaGligsolvpol: -5.3407
16278REMARK deltaGligsolvnonpol: 8.08065
16279REMARK deltaGvdw: -38.081
16280REMARK deltaGelec: 0.0
16281REMARK deltaG: -7.304453
16282REMARK Cluster: 34
16283REMARK ClusterRank: 3
16284ATOM 6921 O LIG 1 -8.178 -8.026 -5.220 1.00 0.00 LIG
16285ATOM 6922 O1 LIG 1 -8.425 -8.235 -7.458 1.00 0.00 LIG
16286ATOM 6923 C LIG 1 -7.983 1.705 -7.078 1.00 0.00 LIG
16287ATOM 6924 C1 LIG 1 -7.602 1.754 -5.612 1.00 0.00 LIG
16288ATOM 6925 C2 LIG 1 -8.577 3.017 -7.549 1.00 0.00 LIG
16289ATOM 6926 C3 LIG 1 -6.783 0.542 -5.209 1.00 0.00 LIG
16290ATOM 6927 C4 LIG 1 -9.944 3.259 -6.940 1.00 0.00 LIG
16291ATOM 6928 C5 LIG 1 -7.602 -0.734 -5.201 1.00 0.00 LIG
16292ATOM 6929 C6 LIG 1 -10.593 4.500 -7.518 1.00 0.00 LIG
16293ATOM 6930 C7 LIG 1 -6.883 -1.768 -4.363 1.00 0.00 LIG
16294ATOM 6931 C8 LIG 1 -11.079 4.251 -8.935 1.00 0.00 LIG
16295ATOM 6932 C9 LIG 1 -7.617 -3.089 -4.312 1.00 0.00 LIG
16296ATOM 6933 C10 LIG 1 -11.872 5.427 -9.482 1.00 0.00 LIG
16297ATOM 6934 C11 LIG 1 -7.386 -3.903 -5.566 1.00 0.00 LIG
16298ATOM 6935 C12 LIG 1 -11.085 6.727 -9.584 1.00 0.00 LIG
16299ATOM 6936 C13 LIG 1 -7.959 -5.288 -5.375 1.00 0.00 LIG
16300ATOM 6937 C14 LIG 1 -9.825 6.633 -10.430 1.00 0.00 LIG
16301ATOM 6938 C15 LIG 1 -7.591 -6.162 -6.562 1.00 0.00 LIG
16302ATOM 6939 C16 LIG 1 -10.138 6.329 -11.878 1.00 0.00 LIG
16303ATOM 6940 C17 LIG 1 -8.207 -7.533 -6.482 1.00 0.00 LIG
16304ATOM 6941 H LIG 1 -8.687 0.890 -7.264 1.00 0.00 LIG
16305ATOM 6942 H1 LIG 1 -7.087 1.512 -7.669 1.00 0.00 LIG
16306ATOM 6943 H2 LIG 1 -8.496 1.814 -4.986 1.00 0.00 LIG
16307ATOM 6944 H3 LIG 1 -7.013 2.656 -5.428 1.00 0.00 LIG
16308ATOM 6945 H4 LIG 1 -8.650 2.984 -8.639 1.00 0.00 LIG
16309ATOM 6946 H5 LIG 1 -7.908 3.844 -7.295 1.00 0.00 LIG
16310ATOM 6947 H6 LIG 1 -6.377 0.708 -4.211 1.00 0.00 LIG
16311ATOM 6948 H7 LIG 1 -5.922 0.429 -5.871 1.00 0.00 LIG
16312ATOM 6949 H8 LIG 1 -9.845 3.388 -5.859 1.00 0.00 LIG
16313ATOM 6950 H9 LIG 1 -10.586 2.390 -7.109 1.00 0.00 LIG
16314ATOM 6951 H10 LIG 1 -7.764 -1.094 -6.219 1.00 0.00 LIG
16315ATOM 6952 H11 LIG 1 -8.580 -0.545 -4.757 1.00 0.00 LIG
16316ATOM 6953 H12 LIG 1 -9.880 5.327 -7.492 1.00 0.00 LIG
16317ATOM 6954 H13 LIG 1 -11.448 4.779 -6.895 1.00 0.00 LIG
16318ATOM 6955 H14 LIG 1 -6.814 -1.380 -3.349 1.00 0.00 LIG
16319ATOM 6956 H15 LIG 1 -5.863 -1.912 -4.719 1.00 0.00 LIG
16320ATOM 6957 H16 LIG 1 -11.722 3.367 -8.936 1.00 0.00 LIG
16321ATOM 6958 H17 LIG 1 -10.240 4.026 -9.597 1.00 0.00 LIG
16322ATOM 6959 H18 LIG 1 -8.685 -2.918 -4.162 1.00 0.00 LIG
16323ATOM 6960 H19 LIG 1 -7.254 -3.659 -3.453 1.00 0.00 LIG
16324ATOM 6961 H20 LIG 1 -12.739 5.596 -8.837 1.00 0.00 LIG
16325ATOM 6962 H21 LIG 1 -12.265 5.158 -10.466 1.00 0.00 LIG
16326ATOM 6963 H22 LIG 1 -6.314 -3.981 -5.762 1.00 0.00 LIG
16327ATOM 6964 H23 LIG 1 -7.848 -3.420 -6.432 1.00 0.00 LIG
16328ATOM 6965 H24 LIG 1 -10.816 7.070 -8.582 1.00 0.00 LIG
16329ATOM 6966 H25 LIG 1 -11.736 7.496 -10.008 1.00 0.00 LIG
16330ATOM 6967 H26 LIG 1 -9.046 -5.231 -5.263 1.00 0.00 LIG
16331ATOM 6968 H27 LIG 1 -7.564 -5.715 -4.449 1.00 0.00 LIG
16332ATOM 6969 H28 LIG 1 -9.142 5.879 -10.031 1.00 0.00 LIG
16333ATOM 6970 H29 LIG 1 -9.299 7.588 -10.384 1.00 0.00 LIG
16334ATOM 6971 H30 LIG 1 -6.505 -6.272 -6.633 1.00 0.00 LIG
16335ATOM 6972 H31 LIG 1 -7.953 -5.690 -7.479 1.00 0.00 LIG
16336ATOM 6973 H32 LIG 1 -10.843 7.063 -12.278 1.00 0.00 LIG
16337ATOM 6974 H33 LIG 1 -10.574 5.333 -11.987 1.00 0.00 LIG
16338ATOM 6975 H34 LIG 1 -9.224 6.367 -12.476 1.00 0.00 LIG
16339ATOM 6976 H35 LIG 1 -8.538 -8.939 -5.188 1.00 0.00 LIG
16340TER
16341REMARK Energy: -56.7596
16342REMARK SimpleFitness: -56.7596
16343REMARK FullFitness: -1958.8826
16344REMARK InterFull: -38.081
16345REMARK IntraFull: -37.3526
16346REMARK solvFull: -2222.99
16347REMARK surfFull: 339.541
16348REMARK extraFull: 0.0
16349REMARK deltaGcompsolvpol: -2222.99
16350REMARK deltaGcompsolvnonpol: 339.541
16351REMARK deltaGprotsolvpol: -2238.93
16352REMARK deltaGprotsolvnonpol: 342.183
16353REMARK deltaGligsolvpol: -5.3407
16354REMARK deltaGligsolvnonpol: 8.08065
16355REMARK deltaGvdw: -38.081
16356REMARK deltaGelec: 0.0
16357REMARK deltaG: -7.304453
16358REMARK Cluster: 34
16359REMARK ClusterRank: 4
16360ATOM 6921 O LIG 1 -8.178 -8.026 -5.220 1.00 0.00 LIG
16361ATOM 6922 O1 LIG 1 -8.425 -8.235 -7.458 1.00 0.00 LIG
16362ATOM 6923 C LIG 1 -7.983 1.705 -7.078 1.00 0.00 LIG
16363ATOM 6924 C1 LIG 1 -7.602 1.754 -5.612 1.00 0.00 LIG
16364ATOM 6925 C2 LIG 1 -8.577 3.017 -7.549 1.00 0.00 LIG
16365ATOM 6926 C3 LIG 1 -6.783 0.542 -5.209 1.00 0.00 LIG
16366ATOM 6927 C4 LIG 1 -9.944 3.259 -6.940 1.00 0.00 LIG
16367ATOM 6928 C5 LIG 1 -7.602 -0.734 -5.201 1.00 0.00 LIG
16368ATOM 6929 C6 LIG 1 -10.593 4.500 -7.518 1.00 0.00 LIG
16369ATOM 6930 C7 LIG 1 -6.883 -1.768 -4.363 1.00 0.00 LIG
16370ATOM 6931 C8 LIG 1 -11.079 4.251 -8.935 1.00 0.00 LIG
16371ATOM 6932 C9 LIG 1 -7.617 -3.089 -4.312 1.00 0.00 LIG
16372ATOM 6933 C10 LIG 1 -11.872 5.427 -9.482 1.00 0.00 LIG
16373ATOM 6934 C11 LIG 1 -7.386 -3.903 -5.566 1.00 0.00 LIG
16374ATOM 6935 C12 LIG 1 -11.085 6.727 -9.584 1.00 0.00 LIG
16375ATOM 6936 C13 LIG 1 -7.959 -5.288 -5.375 1.00 0.00 LIG
16376ATOM 6937 C14 LIG 1 -9.825 6.633 -10.430 1.00 0.00 LIG
16377ATOM 6938 C15 LIG 1 -7.591 -6.162 -6.562 1.00 0.00 LIG
16378ATOM 6939 C16 LIG 1 -10.138 6.329 -11.878 1.00 0.00 LIG
16379ATOM 6940 C17 LIG 1 -8.207 -7.533 -6.482 1.00 0.00 LIG
16380ATOM 6941 H LIG 1 -8.687 0.890 -7.264 1.00 0.00 LIG
16381ATOM 6942 H1 LIG 1 -7.087 1.512 -7.669 1.00 0.00 LIG
16382ATOM 6943 H2 LIG 1 -8.496 1.814 -4.986 1.00 0.00 LIG
16383ATOM 6944 H3 LIG 1 -7.013 2.656 -5.428 1.00 0.00 LIG
16384ATOM 6945 H4 LIG 1 -8.650 2.984 -8.639 1.00 0.00 LIG
16385ATOM 6946 H5 LIG 1 -7.908 3.844 -7.295 1.00 0.00 LIG
16386ATOM 6947 H6 LIG 1 -6.377 0.708 -4.211 1.00 0.00 LIG
16387ATOM 6948 H7 LIG 1 -5.922 0.429 -5.871 1.00 0.00 LIG
16388ATOM 6949 H8 LIG 1 -9.845 3.388 -5.859 1.00 0.00 LIG
16389ATOM 6950 H9 LIG 1 -10.586 2.390 -7.109 1.00 0.00 LIG
16390ATOM 6951 H10 LIG 1 -7.764 -1.094 -6.219 1.00 0.00 LIG
16391ATOM 6952 H11 LIG 1 -8.580 -0.545 -4.757 1.00 0.00 LIG
16392ATOM 6953 H12 LIG 1 -9.880 5.327 -7.492 1.00 0.00 LIG
16393ATOM 6954 H13 LIG 1 -11.448 4.779 -6.895 1.00 0.00 LIG
16394ATOM 6955 H14 LIG 1 -6.814 -1.380 -3.349 1.00 0.00 LIG
16395ATOM 6956 H15 LIG 1 -5.863 -1.912 -4.719 1.00 0.00 LIG
16396ATOM 6957 H16 LIG 1 -11.722 3.367 -8.936 1.00 0.00 LIG
16397ATOM 6958 H17 LIG 1 -10.240 4.026 -9.597 1.00 0.00 LIG
16398ATOM 6959 H18 LIG 1 -8.685 -2.918 -4.162 1.00 0.00 LIG
16399ATOM 6960 H19 LIG 1 -7.254 -3.659 -3.453 1.00 0.00 LIG
16400ATOM 6961 H20 LIG 1 -12.739 5.596 -8.837 1.00 0.00 LIG
16401ATOM 6962 H21 LIG 1 -12.265 5.158 -10.466 1.00 0.00 LIG
16402ATOM 6963 H22 LIG 1 -6.314 -3.981 -5.762 1.00 0.00 LIG
16403ATOM 6964 H23 LIG 1 -7.848 -3.420 -6.432 1.00 0.00 LIG
16404ATOM 6965 H24 LIG 1 -10.816 7.070 -8.582 1.00 0.00 LIG
16405ATOM 6966 H25 LIG 1 -11.736 7.496 -10.008 1.00 0.00 LIG
16406ATOM 6967 H26 LIG 1 -9.046 -5.231 -5.263 1.00 0.00 LIG
16407ATOM 6968 H27 LIG 1 -7.564 -5.715 -4.449 1.00 0.00 LIG
16408ATOM 6969 H28 LIG 1 -9.142 5.879 -10.031 1.00 0.00 LIG
16409ATOM 6970 H29 LIG 1 -9.299 7.588 -10.384 1.00 0.00 LIG
16410ATOM 6971 H30 LIG 1 -6.505 -6.272 -6.633 1.00 0.00 LIG
16411ATOM 6972 H31 LIG 1 -7.953 -5.690 -7.479 1.00 0.00 LIG
16412ATOM 6973 H32 LIG 1 -10.843 7.063 -12.278 1.00 0.00 LIG
16413ATOM 6974 H33 LIG 1 -10.574 5.333 -11.987 1.00 0.00 LIG
16414ATOM 6975 H34 LIG 1 -9.224 6.367 -12.476 1.00 0.00 LIG
16415ATOM 6976 H35 LIG 1 -8.538 -8.939 -5.188 1.00 0.00 LIG
16416TER
16417REMARK Energy: -56.7762
16418REMARK SimpleFitness: -56.7762
16419REMARK FullFitness: -1958.7401
16420REMARK InterFull: -37.8255
16421REMARK IntraFull: -37.5708
16422REMARK solvFull: -2222.89
16423REMARK surfFull: 339.546
16424REMARK extraFull: 0.0
16425REMARK deltaGcompsolvpol: -2222.89
16426REMARK deltaGcompsolvnonpol: 339.546
16427REMARK deltaGprotsolvpol: -2238.93
16428REMARK deltaGprotsolvnonpol: 342.183
16429REMARK deltaGligsolvpol: -5.34157
16430REMARK deltaGligsolvnonpol: 8.06236
16431REMARK deltaGvdw: -37.8255
16432REMARK deltaGelec: 0.0
16433REMARK deltaG: -7.2718997
16434REMARK Cluster: 34
16435REMARK ClusterRank: 5
16436ATOM 6921 O LIG 1 -8.154 -8.093 -5.177 1.00 0.00 LIG
16437ATOM 6922 O1 LIG 1 -8.510 -8.303 -7.400 1.00 0.00 LIG
16438ATOM 6923 C LIG 1 -8.247 1.475 -7.093 1.00 0.00 LIG
16439ATOM 6924 C1 LIG 1 -7.738 1.648 -5.674 1.00 0.00 LIG
16440ATOM 6925 C2 LIG 1 -8.751 2.782 -7.671 1.00 0.00 LIG
16441ATOM 6926 C3 LIG 1 -6.897 0.469 -5.223 1.00 0.00 LIG
16442ATOM 6927 C4 LIG 1 -10.039 3.223 -7.002 1.00 0.00 LIG
16443ATOM 6928 C5 LIG 1 -7.678 -0.829 -5.173 1.00 0.00 LIG
16444ATOM 6929 C6 LIG 1 -10.577 4.504 -7.607 1.00 0.00 LIG
16445ATOM 6930 C7 LIG 1 -6.903 -1.831 -4.348 1.00 0.00 LIG
16446ATOM 6931 C8 LIG 1 -11.097 4.275 -9.014 1.00 0.00 LIG
16447ATOM 6932 C9 LIG 1 -7.592 -3.174 -4.271 1.00 0.00 LIG
16448ATOM 6933 C10 LIG 1 -11.853 5.483 -9.548 1.00 0.00 LIG
16449ATOM 6934 C11 LIG 1 -7.404 -3.969 -5.543 1.00 0.00 LIG
16450ATOM 6935 C12 LIG 1 -11.025 6.758 -9.638 1.00 0.00 LIG
16451ATOM 6936 C13 LIG 1 -7.947 -5.363 -5.333 1.00 0.00 LIG
16452ATOM 6937 C14 LIG 1 -9.774 6.635 -10.494 1.00 0.00 LIG
16453ATOM 6938 C15 LIG 1 -7.642 -6.225 -6.545 1.00 0.00 LIG
16454ATOM 6939 C16 LIG 1 -10.107 6.360 -11.943 1.00 0.00 LIG
16455ATOM 6940 C17 LIG 1 -8.245 -7.601 -6.436 1.00 0.00 LIG
16456ATOM 6941 H LIG 1 -9.039 0.723 -7.124 1.00 0.00 LIG
16457ATOM 6942 H1 LIG 1 -7.432 1.121 -7.724 1.00 0.00 LIG
16458ATOM 6943 H2 LIG 1 -8.578 1.781 -4.988 1.00 0.00 LIG
16459ATOM 6944 H3 LIG 1 -7.129 2.554 -5.619 1.00 0.00 LIG
16460ATOM 6945 H4 LIG 1 -8.914 2.640 -8.741 1.00 0.00 LIG
16461ATOM 6946 H5 LIG 1 -7.990 3.559 -7.559 1.00 0.00 LIG
16462ATOM 6947 H6 LIG 1 -6.495 0.680 -4.233 1.00 0.00 LIG
16463ATOM 6948 H7 LIG 1 -6.034 0.352 -5.880 1.00 0.00 LIG
16464ATOM 6949 H8 LIG 1 -9.861 3.390 -5.937 1.00 0.00 LIG
16465ATOM 6950 H9 LIG 1 -10.787 2.430 -7.087 1.00 0.00 LIG
16466ATOM 6951 H10 LIG 1 -7.857 -1.208 -6.182 1.00 0.00 LIG
16467ATOM 6952 H11 LIG 1 -8.648 -0.666 -4.702 1.00 0.00 LIG
16468ATOM 6953 H12 LIG 1 -9.790 5.263 -7.608 1.00 0.00 LIG
16469ATOM 6954 H13 LIG 1 -11.393 4.876 -6.982 1.00 0.00 LIG
16470ATOM 6955 H14 LIG 1 -6.813 -1.433 -3.340 1.00 0.00 LIG
16471ATOM 6956 H15 LIG 1 -5.890 -1.945 -4.735 1.00 0.00 LIG
16472ATOM 6957 H16 LIG 1 -11.776 3.418 -9.005 1.00 0.00 LIG
16473ATOM 6958 H17 LIG 1 -10.278 4.019 -9.689 1.00 0.00 LIG
16474ATOM 6959 H18 LIG 1 -8.655 -3.038 -4.068 1.00 0.00 LIG
16475ATOM 6960 H19 LIG 1 -7.170 -3.739 -3.436 1.00 0.00 LIG
16476ATOM 6961 H20 LIG 1 -12.711 5.674 -8.898 1.00 0.00 LIG
16477ATOM 6962 H21 LIG 1 -12.257 5.237 -10.533 1.00 0.00 LIG
16478ATOM 6963 H22 LIG 1 -6.341 -4.026 -5.791 1.00 0.00 LIG
16479ATOM 6964 H23 LIG 1 -7.916 -3.488 -6.381 1.00 0.00 LIG
16480ATOM 6965 H24 LIG 1 -10.740 7.079 -8.634 1.00 0.00 LIG
16481ATOM 6966 H25 LIG 1 -11.654 7.553 -10.048 1.00 0.00 LIG
16482ATOM 6967 H26 LIG 1 -9.025 -5.320 -5.155 1.00 0.00 LIG
16483ATOM 6968 H27 LIG 1 -7.492 -5.791 -4.435 1.00 0.00 LIG
16484ATOM 6969 H28 LIG 1 -9.115 5.855 -10.108 1.00 0.00 LIG
16485ATOM 6970 H29 LIG 1 -9.218 7.572 -10.438 1.00 0.00 LIG
16486ATOM 6971 H30 LIG 1 -6.562 -6.326 -6.680 1.00 0.00 LIG
16487ATOM 6972 H31 LIG 1 -8.062 -5.751 -7.436 1.00 0.00 LIG
16488ATOM 6973 H32 LIG 1 -10.792 7.119 -12.329 1.00 0.00 LIG
16489ATOM 6974 H33 LIG 1 -10.572 5.379 -12.062 1.00 0.00 LIG
16490ATOM 6975 H34 LIG 1 -9.195 6.378 -12.547 1.00 0.00 LIG
16491ATOM 6976 H35 LIG 1 -8.515 -9.005 -5.127 1.00 0.00 LIG
16492TER
16493REMARK Energy: -56.7762
16494REMARK SimpleFitness: -56.7762
16495REMARK FullFitness: -1958.7401
16496REMARK InterFull: -37.8255
16497REMARK IntraFull: -37.5708
16498REMARK solvFull: -2222.89
16499REMARK surfFull: 339.546
16500REMARK extraFull: 0.0
16501REMARK deltaGcompsolvpol: -2222.89
16502REMARK deltaGcompsolvnonpol: 339.546
16503REMARK deltaGprotsolvpol: -2238.93
16504REMARK deltaGprotsolvnonpol: 342.183
16505REMARK deltaGligsolvpol: -5.34157
16506REMARK deltaGligsolvnonpol: 8.06236
16507REMARK deltaGvdw: -37.8255
16508REMARK deltaGelec: 0.0
16509REMARK deltaG: -7.2718997
16510REMARK Cluster: 34
16511REMARK ClusterRank: 6
16512ATOM 6921 O LIG 1 -8.154 -8.093 -5.177 1.00 0.00 LIG
16513ATOM 6922 O1 LIG 1 -8.510 -8.303 -7.400 1.00 0.00 LIG
16514ATOM 6923 C LIG 1 -8.247 1.475 -7.093 1.00 0.00 LIG
16515ATOM 6924 C1 LIG 1 -7.738 1.648 -5.674 1.00 0.00 LIG
16516ATOM 6925 C2 LIG 1 -8.751 2.782 -7.671 1.00 0.00 LIG
16517ATOM 6926 C3 LIG 1 -6.897 0.469 -5.223 1.00 0.00 LIG
16518ATOM 6927 C4 LIG 1 -10.039 3.223 -7.002 1.00 0.00 LIG
16519ATOM 6928 C5 LIG 1 -7.678 -0.829 -5.173 1.00 0.00 LIG
16520ATOM 6929 C6 LIG 1 -10.577 4.504 -7.607 1.00 0.00 LIG
16521ATOM 6930 C7 LIG 1 -6.903 -1.831 -4.348 1.00 0.00 LIG
16522ATOM 6931 C8 LIG 1 -11.097 4.275 -9.014 1.00 0.00 LIG
16523ATOM 6932 C9 LIG 1 -7.592 -3.174 -4.271 1.00 0.00 LIG
16524ATOM 6933 C10 LIG 1 -11.853 5.483 -9.548 1.00 0.00 LIG
16525ATOM 6934 C11 LIG 1 -7.404 -3.969 -5.543 1.00 0.00 LIG
16526ATOM 6935 C12 LIG 1 -11.025 6.758 -9.638 1.00 0.00 LIG
16527ATOM 6936 C13 LIG 1 -7.947 -5.363 -5.333 1.00 0.00 LIG
16528ATOM 6937 C14 LIG 1 -9.774 6.635 -10.494 1.00 0.00 LIG
16529ATOM 6938 C15 LIG 1 -7.642 -6.225 -6.545 1.00 0.00 LIG
16530ATOM 6939 C16 LIG 1 -10.107 6.360 -11.943 1.00 0.00 LIG
16531ATOM 6940 C17 LIG 1 -8.245 -7.601 -6.436 1.00 0.00 LIG
16532ATOM 6941 H LIG 1 -9.039 0.723 -7.124 1.00 0.00 LIG
16533ATOM 6942 H1 LIG 1 -7.432 1.121 -7.724 1.00 0.00 LIG
16534ATOM 6943 H2 LIG 1 -8.578 1.781 -4.988 1.00 0.00 LIG
16535ATOM 6944 H3 LIG 1 -7.129 2.554 -5.619 1.00 0.00 LIG
16536ATOM 6945 H4 LIG 1 -8.914 2.640 -8.741 1.00 0.00 LIG
16537ATOM 6946 H5 LIG 1 -7.990 3.559 -7.559 1.00 0.00 LIG
16538ATOM 6947 H6 LIG 1 -6.495 0.680 -4.233 1.00 0.00 LIG
16539ATOM 6948 H7 LIG 1 -6.034 0.352 -5.880 1.00 0.00 LIG
16540ATOM 6949 H8 LIG 1 -9.861 3.390 -5.937 1.00 0.00 LIG
16541ATOM 6950 H9 LIG 1 -10.787 2.430 -7.087 1.00 0.00 LIG
16542ATOM 6951 H10 LIG 1 -7.857 -1.208 -6.182 1.00 0.00 LIG
16543ATOM 6952 H11 LIG 1 -8.648 -0.666 -4.702 1.00 0.00 LIG
16544ATOM 6953 H12 LIG 1 -9.790 5.263 -7.608 1.00 0.00 LIG
16545ATOM 6954 H13 LIG 1 -11.393 4.876 -6.982 1.00 0.00 LIG
16546ATOM 6955 H14 LIG 1 -6.813 -1.433 -3.340 1.00 0.00 LIG
16547ATOM 6956 H15 LIG 1 -5.890 -1.945 -4.735 1.00 0.00 LIG
16548ATOM 6957 H16 LIG 1 -11.776 3.418 -9.005 1.00 0.00 LIG
16549ATOM 6958 H17 LIG 1 -10.278 4.019 -9.689 1.00 0.00 LIG
16550ATOM 6959 H18 LIG 1 -8.655 -3.038 -4.068 1.00 0.00 LIG
16551ATOM 6960 H19 LIG 1 -7.170 -3.739 -3.436 1.00 0.00 LIG
16552ATOM 6961 H20 LIG 1 -12.711 5.674 -8.898 1.00 0.00 LIG
16553ATOM 6962 H21 LIG 1 -12.257 5.237 -10.533 1.00 0.00 LIG
16554ATOM 6963 H22 LIG 1 -6.341 -4.026 -5.791 1.00 0.00 LIG
16555ATOM 6964 H23 LIG 1 -7.916 -3.488 -6.381 1.00 0.00 LIG
16556ATOM 6965 H24 LIG 1 -10.740 7.079 -8.634 1.00 0.00 LIG
16557ATOM 6966 H25 LIG 1 -11.654 7.553 -10.048 1.00 0.00 LIG
16558ATOM 6967 H26 LIG 1 -9.025 -5.320 -5.155 1.00 0.00 LIG
16559ATOM 6968 H27 LIG 1 -7.492 -5.791 -4.435 1.00 0.00 LIG
16560ATOM 6969 H28 LIG 1 -9.115 5.855 -10.108 1.00 0.00 LIG
16561ATOM 6970 H29 LIG 1 -9.218 7.572 -10.438 1.00 0.00 LIG
16562ATOM 6971 H30 LIG 1 -6.562 -6.326 -6.680 1.00 0.00 LIG
16563ATOM 6972 H31 LIG 1 -8.062 -5.751 -7.436 1.00 0.00 LIG
16564ATOM 6973 H32 LIG 1 -10.792 7.119 -12.329 1.00 0.00 LIG
16565ATOM 6974 H33 LIG 1 -10.572 5.379 -12.062 1.00 0.00 LIG
16566ATOM 6975 H34 LIG 1 -9.195 6.378 -12.547 1.00 0.00 LIG
16567ATOM 6976 H35 LIG 1 -8.515 -9.005 -5.127 1.00 0.00 LIG
16568TER
16569REMARK Energy: -56.7762
16570REMARK SimpleFitness: -56.7762
16571REMARK FullFitness: -1958.7401
16572REMARK InterFull: -37.8255
16573REMARK IntraFull: -37.5708
16574REMARK solvFull: -2222.89
16575REMARK surfFull: 339.546
16576REMARK extraFull: 0.0
16577REMARK deltaGcompsolvpol: -2222.89
16578REMARK deltaGcompsolvnonpol: 339.546
16579REMARK deltaGprotsolvpol: -2238.93
16580REMARK deltaGprotsolvnonpol: 342.183
16581REMARK deltaGligsolvpol: -5.34157
16582REMARK deltaGligsolvnonpol: 8.06236
16583REMARK deltaGvdw: -37.8255
16584REMARK deltaGelec: 0.0
16585REMARK deltaG: -7.2718997
16586REMARK Cluster: 34
16587REMARK ClusterRank: 7
16588ATOM 6921 O LIG 1 -8.154 -8.093 -5.177 1.00 0.00 LIG
16589ATOM 6922 O1 LIG 1 -8.510 -8.303 -7.400 1.00 0.00 LIG
16590ATOM 6923 C LIG 1 -8.247 1.475 -7.093 1.00 0.00 LIG
16591ATOM 6924 C1 LIG 1 -7.738 1.648 -5.674 1.00 0.00 LIG
16592ATOM 6925 C2 LIG 1 -8.751 2.782 -7.671 1.00 0.00 LIG
16593ATOM 6926 C3 LIG 1 -6.897 0.469 -5.223 1.00 0.00 LIG
16594ATOM 6927 C4 LIG 1 -10.039 3.223 -7.002 1.00 0.00 LIG
16595ATOM 6928 C5 LIG 1 -7.678 -0.829 -5.173 1.00 0.00 LIG
16596ATOM 6929 C6 LIG 1 -10.577 4.504 -7.607 1.00 0.00 LIG
16597ATOM 6930 C7 LIG 1 -6.903 -1.831 -4.348 1.00 0.00 LIG
16598ATOM 6931 C8 LIG 1 -11.097 4.275 -9.014 1.00 0.00 LIG
16599ATOM 6932 C9 LIG 1 -7.592 -3.174 -4.271 1.00 0.00 LIG
16600ATOM 6933 C10 LIG 1 -11.853 5.483 -9.548 1.00 0.00 LIG
16601ATOM 6934 C11 LIG 1 -7.404 -3.969 -5.543 1.00 0.00 LIG
16602ATOM 6935 C12 LIG 1 -11.025 6.758 -9.638 1.00 0.00 LIG
16603ATOM 6936 C13 LIG 1 -7.947 -5.363 -5.333 1.00 0.00 LIG
16604ATOM 6937 C14 LIG 1 -9.774 6.635 -10.494 1.00 0.00 LIG
16605ATOM 6938 C15 LIG 1 -7.642 -6.225 -6.545 1.00 0.00 LIG
16606ATOM 6939 C16 LIG 1 -10.107 6.360 -11.943 1.00 0.00 LIG
16607ATOM 6940 C17 LIG 1 -8.245 -7.601 -6.436 1.00 0.00 LIG
16608ATOM 6941 H LIG 1 -9.039 0.723 -7.124 1.00 0.00 LIG
16609ATOM 6942 H1 LIG 1 -7.432 1.121 -7.724 1.00 0.00 LIG
16610ATOM 6943 H2 LIG 1 -8.578 1.781 -4.988 1.00 0.00 LIG
16611ATOM 6944 H3 LIG 1 -7.129 2.554 -5.619 1.00 0.00 LIG
16612ATOM 6945 H4 LIG 1 -8.914 2.640 -8.741 1.00 0.00 LIG
16613ATOM 6946 H5 LIG 1 -7.990 3.559 -7.559 1.00 0.00 LIG
16614ATOM 6947 H6 LIG 1 -6.495 0.680 -4.233 1.00 0.00 LIG
16615ATOM 6948 H7 LIG 1 -6.034 0.352 -5.880 1.00 0.00 LIG
16616ATOM 6949 H8 LIG 1 -9.861 3.390 -5.937 1.00 0.00 LIG
16617ATOM 6950 H9 LIG 1 -10.787 2.430 -7.087 1.00 0.00 LIG
16618ATOM 6951 H10 LIG 1 -7.857 -1.208 -6.182 1.00 0.00 LIG
16619ATOM 6952 H11 LIG 1 -8.648 -0.666 -4.702 1.00 0.00 LIG
16620ATOM 6953 H12 LIG 1 -9.790 5.263 -7.608 1.00 0.00 LIG
16621ATOM 6954 H13 LIG 1 -11.393 4.876 -6.982 1.00 0.00 LIG
16622ATOM 6955 H14 LIG 1 -6.813 -1.433 -3.340 1.00 0.00 LIG
16623ATOM 6956 H15 LIG 1 -5.890 -1.945 -4.735 1.00 0.00 LIG
16624ATOM 6957 H16 LIG 1 -11.776 3.418 -9.005 1.00 0.00 LIG
16625ATOM 6958 H17 LIG 1 -10.278 4.019 -9.689 1.00 0.00 LIG
16626ATOM 6959 H18 LIG 1 -8.655 -3.038 -4.068 1.00 0.00 LIG
16627ATOM 6960 H19 LIG 1 -7.170 -3.739 -3.436 1.00 0.00 LIG
16628ATOM 6961 H20 LIG 1 -12.711 5.674 -8.898 1.00 0.00 LIG
16629ATOM 6962 H21 LIG 1 -12.257 5.237 -10.533 1.00 0.00 LIG
16630ATOM 6963 H22 LIG 1 -6.341 -4.026 -5.791 1.00 0.00 LIG
16631ATOM 6964 H23 LIG 1 -7.916 -3.488 -6.381 1.00 0.00 LIG
16632ATOM 6965 H24 LIG 1 -10.740 7.079 -8.634 1.00 0.00 LIG
16633ATOM 6966 H25 LIG 1 -11.654 7.553 -10.048 1.00 0.00 LIG
16634ATOM 6967 H26 LIG 1 -9.025 -5.320 -5.155 1.00 0.00 LIG
16635ATOM 6968 H27 LIG 1 -7.492 -5.791 -4.435 1.00 0.00 LIG
16636ATOM 6969 H28 LIG 1 -9.115 5.855 -10.108 1.00 0.00 LIG
16637ATOM 6970 H29 LIG 1 -9.218 7.572 -10.438 1.00 0.00 LIG
16638ATOM 6971 H30 LIG 1 -6.562 -6.326 -6.680 1.00 0.00 LIG
16639ATOM 6972 H31 LIG 1 -8.062 -5.751 -7.436 1.00 0.00 LIG
16640ATOM 6973 H32 LIG 1 -10.792 7.119 -12.329 1.00 0.00 LIG
16641ATOM 6974 H33 LIG 1 -10.572 5.379 -12.062 1.00 0.00 LIG
16642ATOM 6975 H34 LIG 1 -9.195 6.378 -12.547 1.00 0.00 LIG
16643ATOM 6976 H35 LIG 1 -8.515 -9.005 -5.127 1.00 0.00 LIG
16644TER
16645REMARK Energy: -50.9924
16646REMARK SimpleFitness: -50.9924
16647REMARK FullFitness: -1958.6367
16648REMARK InterFull: -24.0022
16649REMARK IntraFull: -39.9904
16650REMARK solvFull: -2236.83
16651REMARK surfFull: 342.186
16652REMARK extraFull: 0.0
16653REMARK deltaGcompsolvpol: -2236.83
16654REMARK deltaGcompsolvnonpol: 342.186
16655REMARK deltaGprotsolvpol: -2238.93
16656REMARK deltaGprotsolvnonpol: 342.183
16657REMARK deltaGligsolvpol: -5.23388
16658REMARK deltaGligsolvnonpol: 8.19079
16659REMARK deltaGvdw: -24.0022
16660REMARK deltaGelec: 0.0
16661REMARK deltaG: -6.5863495
16662REMARK Cluster: 35
16663REMARK ClusterRank: 0
16664ATOM 6921 O LIG 1 -7.088 -31.756 11.353 1.00 0.00 LIG
16665ATOM 6922 O1 LIG 1 -5.414 -30.792 12.533 1.00 0.00 LIG
16666ATOM 6923 C LIG 1 -0.952 -25.385 8.738 1.00 0.00 LIG
16667ATOM 6924 C1 LIG 1 -1.272 -25.947 10.105 1.00 0.00 LIG
16668ATOM 6925 C2 LIG 1 0.125 -26.196 8.054 1.00 0.00 LIG
16669ATOM 6926 C3 LIG 1 -2.171 -25.005 10.893 1.00 0.00 LIG
16670ATOM 6927 C4 LIG 1 0.360 -25.597 6.683 1.00 0.00 LIG
16671ATOM 6928 C5 LIG 1 -3.520 -24.719 10.242 1.00 0.00 LIG
16672ATOM 6929 C6 LIG 1 1.482 -26.274 5.923 1.00 0.00 LIG
16673ATOM 6930 C7 LIG 1 -4.358 -25.958 9.974 1.00 0.00 LIG
16674ATOM 6931 C8 LIG 1 2.832 -26.013 6.561 1.00 0.00 LIG
16675ATOM 6932 C9 LIG 1 -4.749 -26.655 11.264 1.00 0.00 LIG
16676ATOM 6933 C10 LIG 1 3.924 -26.352 5.566 1.00 0.00 LIG
16677ATOM 6934 C11 LIG 1 -5.633 -27.854 10.993 1.00 0.00 LIG
16678ATOM 6935 C12 LIG 1 5.308 -26.105 6.133 1.00 0.00 LIG
16679ATOM 6936 C13 LIG 1 -4.840 -29.007 10.406 1.00 0.00 LIG
16680ATOM 6937 C14 LIG 1 5.672 -27.155 7.162 1.00 0.00 LIG
16681ATOM 6938 C15 LIG 1 -5.737 -30.213 10.198 1.00 0.00 LIG
16682ATOM 6939 C16 LIG 1 7.129 -27.022 7.536 1.00 0.00 LIG
16683ATOM 6940 C17 LIG 1 -6.064 -30.885 11.503 1.00 0.00 LIG
16684ATOM 6941 H LIG 1 -0.611 -24.355 8.846 1.00 0.00 LIG
16685ATOM 6942 H1 LIG 1 -1.847 -25.367 8.112 1.00 0.00 LIG
16686ATOM 6943 H2 LIG 1 -0.339 -26.086 10.659 1.00 0.00 LIG
16687ATOM 6944 H3 LIG 1 -1.731 -26.933 10.004 1.00 0.00 LIG
16688ATOM 6945 H4 LIG 1 -0.188 -27.240 7.961 1.00 0.00 LIG
16689ATOM 6946 H5 LIG 1 1.036 -26.171 8.656 1.00 0.00 LIG
16690ATOM 6947 H6 LIG 1 -1.648 -24.054 11.027 1.00 0.00 LIG
16691ATOM 6948 H7 LIG 1 -2.323 -25.415 11.895 1.00 0.00 LIG
16692ATOM 6949 H8 LIG 1 0.585 -24.535 6.790 1.00 0.00 LIG
16693ATOM 6950 H9 LIG 1 -0.563 -25.672 6.101 1.00 0.00 LIG
16694ATOM 6951 H10 LIG 1 -3.371 -24.182 9.302 1.00 0.00 LIG
16695ATOM 6952 H11 LIG 1 -4.084 -24.047 10.895 1.00 0.00 LIG
16696ATOM 6953 H12 LIG 1 1.491 -25.884 4.902 1.00 0.00 LIG
16697ATOM 6954 H13 LIG 1 1.302 -27.350 5.860 1.00 0.00 LIG
16698ATOM 6955 H14 LIG 1 -3.821 -26.640 9.312 1.00 0.00 LIG
16699ATOM 6956 H15 LIG 1 -5.268 -25.661 9.446 1.00 0.00 LIG
16700ATOM 6957 H16 LIG 1 2.935 -26.614 7.468 1.00 0.00 LIG
16701ATOM 6958 H17 LIG 1 2.916 -24.963 6.851 1.00 0.00 LIG
16702ATOM 6959 H18 LIG 1 -5.289 -25.946 11.898 1.00 0.00 LIG
16703ATOM 6960 H19 LIG 1 -3.863 -26.981 11.815 1.00 0.00 LIG
16704ATOM 6961 H20 LIG 1 3.791 -25.733 4.675 1.00 0.00 LIG
16705ATOM 6962 H21 LIG 1 3.830 -27.396 5.255 1.00 0.00 LIG
16706ATOM 6963 H22 LIG 1 -6.438 -27.580 10.309 1.00 0.00 LIG
16707ATOM 6964 H23 LIG 1 -6.094 -28.169 11.932 1.00 0.00 LIG
16708ATOM 6965 H24 LIG 1 5.364 -25.107 6.577 1.00 0.00 LIG
16709ATOM 6966 H25 LIG 1 6.036 -26.141 5.318 1.00 0.00 LIG
16710ATOM 6967 H26 LIG 1 -3.995 -29.248 11.059 1.00 0.00 LIG
16711ATOM 6968 H27 LIG 1 -4.429 -28.712 9.437 1.00 0.00 LIG
16712ATOM 6969 H28 LIG 1 5.492 -28.153 6.753 1.00 0.00 LIG
16713ATOM 6970 H29 LIG 1 5.054 -27.045 8.056 1.00 0.00 LIG
16714ATOM 6971 H30 LIG 1 -5.229 -30.946 9.565 1.00 0.00 LIG
16715ATOM 6972 H31 LIG 1 -6.664 -29.897 9.710 1.00 0.00 LIG
16716ATOM 6973 H32 LIG 1 7.331 -26.033 7.956 1.00 0.00 LIG
16717ATOM 6974 H33 LIG 1 7.763 -27.155 6.656 1.00 0.00 LIG
16718ATOM 6975 H34 LIG 1 7.402 -27.776 8.279 1.00 0.00 LIG
16719ATOM 6976 H35 LIG 1 -7.234 -32.240 12.192 1.00 0.00 LIG
16720TER
16721REMARK Energy: -50.9924
16722REMARK SimpleFitness: -50.9924
16723REMARK FullFitness: -1958.6367
16724REMARK InterFull: -24.0022
16725REMARK IntraFull: -39.9904
16726REMARK solvFull: -2236.83
16727REMARK surfFull: 342.186
16728REMARK extraFull: 0.0
16729REMARK deltaGcompsolvpol: -2236.83
16730REMARK deltaGcompsolvnonpol: 342.186
16731REMARK deltaGprotsolvpol: -2238.93
16732REMARK deltaGprotsolvnonpol: 342.183
16733REMARK deltaGligsolvpol: -5.23388
16734REMARK deltaGligsolvnonpol: 8.19079
16735REMARK deltaGvdw: -24.0022
16736REMARK deltaGelec: 0.0
16737REMARK deltaG: -6.5863495
16738REMARK Cluster: 35
16739REMARK ClusterRank: 1
16740ATOM 6921 O LIG 1 -7.088 -31.756 11.353 1.00 0.00 LIG
16741ATOM 6922 O1 LIG 1 -5.414 -30.792 12.533 1.00 0.00 LIG
16742ATOM 6923 C LIG 1 -0.952 -25.385 8.738 1.00 0.00 LIG
16743ATOM 6924 C1 LIG 1 -1.272 -25.947 10.105 1.00 0.00 LIG
16744ATOM 6925 C2 LIG 1 0.125 -26.196 8.054 1.00 0.00 LIG
16745ATOM 6926 C3 LIG 1 -2.171 -25.005 10.893 1.00 0.00 LIG
16746ATOM 6927 C4 LIG 1 0.360 -25.597 6.683 1.00 0.00 LIG
16747ATOM 6928 C5 LIG 1 -3.520 -24.719 10.242 1.00 0.00 LIG
16748ATOM 6929 C6 LIG 1 1.482 -26.274 5.923 1.00 0.00 LIG
16749ATOM 6930 C7 LIG 1 -4.358 -25.958 9.974 1.00 0.00 LIG
16750ATOM 6931 C8 LIG 1 2.832 -26.013 6.561 1.00 0.00 LIG
16751ATOM 6932 C9 LIG 1 -4.749 -26.655 11.264 1.00 0.00 LIG
16752ATOM 6933 C10 LIG 1 3.924 -26.352 5.566 1.00 0.00 LIG
16753ATOM 6934 C11 LIG 1 -5.633 -27.854 10.993 1.00 0.00 LIG
16754ATOM 6935 C12 LIG 1 5.308 -26.105 6.133 1.00 0.00 LIG
16755ATOM 6936 C13 LIG 1 -4.840 -29.007 10.406 1.00 0.00 LIG
16756ATOM 6937 C14 LIG 1 5.672 -27.155 7.162 1.00 0.00 LIG
16757ATOM 6938 C15 LIG 1 -5.737 -30.213 10.198 1.00 0.00 LIG
16758ATOM 6939 C16 LIG 1 7.129 -27.022 7.536 1.00 0.00 LIG
16759ATOM 6940 C17 LIG 1 -6.064 -30.885 11.503 1.00 0.00 LIG
16760ATOM 6941 H LIG 1 -0.611 -24.355 8.846 1.00 0.00 LIG
16761ATOM 6942 H1 LIG 1 -1.847 -25.367 8.112 1.00 0.00 LIG
16762ATOM 6943 H2 LIG 1 -0.339 -26.086 10.659 1.00 0.00 LIG
16763ATOM 6944 H3 LIG 1 -1.731 -26.933 10.004 1.00 0.00 LIG
16764ATOM 6945 H4 LIG 1 -0.188 -27.240 7.961 1.00 0.00 LIG
16765ATOM 6946 H5 LIG 1 1.036 -26.171 8.656 1.00 0.00 LIG
16766ATOM 6947 H6 LIG 1 -1.648 -24.054 11.027 1.00 0.00 LIG
16767ATOM 6948 H7 LIG 1 -2.323 -25.415 11.895 1.00 0.00 LIG
16768ATOM 6949 H8 LIG 1 0.585 -24.535 6.790 1.00 0.00 LIG
16769ATOM 6950 H9 LIG 1 -0.563 -25.672 6.101 1.00 0.00 LIG
16770ATOM 6951 H10 LIG 1 -3.371 -24.182 9.302 1.00 0.00 LIG
16771ATOM 6952 H11 LIG 1 -4.084 -24.047 10.895 1.00 0.00 LIG
16772ATOM 6953 H12 LIG 1 1.491 -25.884 4.902 1.00 0.00 LIG
16773ATOM 6954 H13 LIG 1 1.302 -27.350 5.860 1.00 0.00 LIG
16774ATOM 6955 H14 LIG 1 -3.821 -26.640 9.312 1.00 0.00 LIG
16775ATOM 6956 H15 LIG 1 -5.268 -25.661 9.446 1.00 0.00 LIG
16776ATOM 6957 H16 LIG 1 2.935 -26.614 7.468 1.00 0.00 LIG
16777ATOM 6958 H17 LIG 1 2.916 -24.963 6.851 1.00 0.00 LIG
16778ATOM 6959 H18 LIG 1 -5.289 -25.946 11.898 1.00 0.00 LIG
16779ATOM 6960 H19 LIG 1 -3.863 -26.981 11.815 1.00 0.00 LIG
16780ATOM 6961 H20 LIG 1 3.791 -25.733 4.675 1.00 0.00 LIG
16781ATOM 6962 H21 LIG 1 3.830 -27.396 5.255 1.00 0.00 LIG
16782ATOM 6963 H22 LIG 1 -6.438 -27.580 10.309 1.00 0.00 LIG
16783ATOM 6964 H23 LIG 1 -6.094 -28.169 11.932 1.00 0.00 LIG
16784ATOM 6965 H24 LIG 1 5.364 -25.107 6.577 1.00 0.00 LIG
16785ATOM 6966 H25 LIG 1 6.036 -26.141 5.318 1.00 0.00 LIG
16786ATOM 6967 H26 LIG 1 -3.995 -29.248 11.059 1.00 0.00 LIG
16787ATOM 6968 H27 LIG 1 -4.429 -28.712 9.437 1.00 0.00 LIG
16788ATOM 6969 H28 LIG 1 5.492 -28.153 6.753 1.00 0.00 LIG
16789ATOM 6970 H29 LIG 1 5.054 -27.045 8.056 1.00 0.00 LIG
16790ATOM 6971 H30 LIG 1 -5.229 -30.946 9.565 1.00 0.00 LIG
16791ATOM 6972 H31 LIG 1 -6.664 -29.897 9.710 1.00 0.00 LIG
16792ATOM 6973 H32 LIG 1 7.331 -26.033 7.956 1.00 0.00 LIG
16793ATOM 6974 H33 LIG 1 7.763 -27.155 6.656 1.00 0.00 LIG
16794ATOM 6975 H34 LIG 1 7.402 -27.776 8.279 1.00 0.00 LIG
16795ATOM 6976 H35 LIG 1 -7.234 -32.240 12.192 1.00 0.00 LIG
16796TER
16797REMARK Energy: -50.9924
16798REMARK SimpleFitness: -50.9924
16799REMARK FullFitness: -1958.6367
16800REMARK InterFull: -24.0022
16801REMARK IntraFull: -39.9904
16802REMARK solvFull: -2236.83
16803REMARK surfFull: 342.186
16804REMARK extraFull: 0.0
16805REMARK deltaGcompsolvpol: -2236.83
16806REMARK deltaGcompsolvnonpol: 342.186
16807REMARK deltaGprotsolvpol: -2238.93
16808REMARK deltaGprotsolvnonpol: 342.183
16809REMARK deltaGligsolvpol: -5.23388
16810REMARK deltaGligsolvnonpol: 8.19079
16811REMARK deltaGvdw: -24.0022
16812REMARK deltaGelec: 0.0
16813REMARK deltaG: -6.5863495
16814REMARK Cluster: 35
16815REMARK ClusterRank: 2
16816ATOM 6921 O LIG 1 -7.088 -31.756 11.353 1.00 0.00 LIG
16817ATOM 6922 O1 LIG 1 -5.414 -30.792 12.533 1.00 0.00 LIG
16818ATOM 6923 C LIG 1 -0.952 -25.385 8.738 1.00 0.00 LIG
16819ATOM 6924 C1 LIG 1 -1.272 -25.947 10.105 1.00 0.00 LIG
16820ATOM 6925 C2 LIG 1 0.125 -26.196 8.054 1.00 0.00 LIG
16821ATOM 6926 C3 LIG 1 -2.171 -25.005 10.893 1.00 0.00 LIG
16822ATOM 6927 C4 LIG 1 0.360 -25.597 6.683 1.00 0.00 LIG
16823ATOM 6928 C5 LIG 1 -3.520 -24.719 10.242 1.00 0.00 LIG
16824ATOM 6929 C6 LIG 1 1.482 -26.274 5.923 1.00 0.00 LIG
16825ATOM 6930 C7 LIG 1 -4.358 -25.958 9.974 1.00 0.00 LIG
16826ATOM 6931 C8 LIG 1 2.832 -26.013 6.561 1.00 0.00 LIG
16827ATOM 6932 C9 LIG 1 -4.749 -26.655 11.264 1.00 0.00 LIG
16828ATOM 6933 C10 LIG 1 3.924 -26.352 5.566 1.00 0.00 LIG
16829ATOM 6934 C11 LIG 1 -5.633 -27.854 10.993 1.00 0.00 LIG
16830ATOM 6935 C12 LIG 1 5.308 -26.105 6.133 1.00 0.00 LIG
16831ATOM 6936 C13 LIG 1 -4.840 -29.007 10.406 1.00 0.00 LIG
16832ATOM 6937 C14 LIG 1 5.672 -27.155 7.162 1.00 0.00 LIG
16833ATOM 6938 C15 LIG 1 -5.737 -30.213 10.198 1.00 0.00 LIG
16834ATOM 6939 C16 LIG 1 7.129 -27.022 7.536 1.00 0.00 LIG
16835ATOM 6940 C17 LIG 1 -6.064 -30.885 11.503 1.00 0.00 LIG
16836ATOM 6941 H LIG 1 -0.611 -24.355 8.846 1.00 0.00 LIG
16837ATOM 6942 H1 LIG 1 -1.847 -25.367 8.112 1.00 0.00 LIG
16838ATOM 6943 H2 LIG 1 -0.339 -26.086 10.659 1.00 0.00 LIG
16839ATOM 6944 H3 LIG 1 -1.731 -26.933 10.004 1.00 0.00 LIG
16840ATOM 6945 H4 LIG 1 -0.188 -27.240 7.961 1.00 0.00 LIG
16841ATOM 6946 H5 LIG 1 1.036 -26.171 8.656 1.00 0.00 LIG
16842ATOM 6947 H6 LIG 1 -1.648 -24.054 11.027 1.00 0.00 LIG
16843ATOM 6948 H7 LIG 1 -2.323 -25.415 11.895 1.00 0.00 LIG
16844ATOM 6949 H8 LIG 1 0.585 -24.535 6.790 1.00 0.00 LIG
16845ATOM 6950 H9 LIG 1 -0.563 -25.672 6.101 1.00 0.00 LIG
16846ATOM 6951 H10 LIG 1 -3.371 -24.182 9.302 1.00 0.00 LIG
16847ATOM 6952 H11 LIG 1 -4.084 -24.047 10.895 1.00 0.00 LIG
16848ATOM 6953 H12 LIG 1 1.491 -25.884 4.902 1.00 0.00 LIG
16849ATOM 6954 H13 LIG 1 1.302 -27.350 5.860 1.00 0.00 LIG
16850ATOM 6955 H14 LIG 1 -3.821 -26.640 9.312 1.00 0.00 LIG
16851ATOM 6956 H15 LIG 1 -5.268 -25.661 9.446 1.00 0.00 LIG
16852ATOM 6957 H16 LIG 1 2.935 -26.614 7.468 1.00 0.00 LIG
16853ATOM 6958 H17 LIG 1 2.916 -24.963 6.851 1.00 0.00 LIG
16854ATOM 6959 H18 LIG 1 -5.289 -25.946 11.898 1.00 0.00 LIG
16855ATOM 6960 H19 LIG 1 -3.863 -26.981 11.815 1.00 0.00 LIG
16856ATOM 6961 H20 LIG 1 3.791 -25.733 4.675 1.00 0.00 LIG
16857ATOM 6962 H21 LIG 1 3.830 -27.396 5.255 1.00 0.00 LIG
16858ATOM 6963 H22 LIG 1 -6.438 -27.580 10.309 1.00 0.00 LIG
16859ATOM 6964 H23 LIG 1 -6.094 -28.169 11.932 1.00 0.00 LIG
16860ATOM 6965 H24 LIG 1 5.364 -25.107 6.577 1.00 0.00 LIG
16861ATOM 6966 H25 LIG 1 6.036 -26.141 5.318 1.00 0.00 LIG
16862ATOM 6967 H26 LIG 1 -3.995 -29.248 11.059 1.00 0.00 LIG
16863ATOM 6968 H27 LIG 1 -4.429 -28.712 9.437 1.00 0.00 LIG
16864ATOM 6969 H28 LIG 1 5.492 -28.153 6.753 1.00 0.00 LIG
16865ATOM 6970 H29 LIG 1 5.054 -27.045 8.056 1.00 0.00 LIG
16866ATOM 6971 H30 LIG 1 -5.229 -30.946 9.565 1.00 0.00 LIG
16867ATOM 6972 H31 LIG 1 -6.664 -29.897 9.710 1.00 0.00 LIG
16868ATOM 6973 H32 LIG 1 7.331 -26.033 7.956 1.00 0.00 LIG
16869ATOM 6974 H33 LIG 1 7.763 -27.155 6.656 1.00 0.00 LIG
16870ATOM 6975 H34 LIG 1 7.402 -27.776 8.279 1.00 0.00 LIG
16871ATOM 6976 H35 LIG 1 -7.234 -32.240 12.192 1.00 0.00 LIG
16872TER
16873REMARK Energy: -50.9885
16874REMARK SimpleFitness: -50.9885
16875REMARK FullFitness: -1958.5438
16876REMARK InterFull: -24.1711
16877REMARK IntraFull: -39.6707
16878REMARK solvFull: -2236.81
16879REMARK surfFull: 342.108
16880REMARK extraFull: 0.0
16881REMARK deltaGcompsolvpol: -2236.81
16882REMARK deltaGcompsolvnonpol: 342.108
16883REMARK deltaGprotsolvpol: -2238.93
16884REMARK deltaGprotsolvnonpol: 342.183
16885REMARK deltaGligsolvpol: -5.2356
16886REMARK deltaGligsolvnonpol: 8.23016
16887REMARK deltaGvdw: -24.1711
16888REMARK deltaGelec: 0.0
16889REMARK deltaG: -6.6121006
16890REMARK Cluster: 35
16891REMARK ClusterRank: 3
16892ATOM 6921 O LIG 1 -7.281 -31.287 11.138 1.00 0.00 LIG
16893ATOM 6922 O1 LIG 1 -5.649 -30.501 12.495 1.00 0.00 LIG
16894ATOM 6923 C LIG 1 -0.771 -25.405 8.738 1.00 0.00 LIG
16895ATOM 6924 C1 LIG 1 -1.064 -25.944 10.120 1.00 0.00 LIG
16896ATOM 6925 C2 LIG 1 0.267 -26.245 8.033 1.00 0.00 LIG
16897ATOM 6926 C3 LIG 1 -1.861 -24.943 10.946 1.00 0.00 LIG
16898ATOM 6927 C4 LIG 1 0.496 -25.646 6.661 1.00 0.00 LIG
16899ATOM 6928 C5 LIG 1 -3.192 -24.524 10.332 1.00 0.00 LIG
16900ATOM 6929 C6 LIG 1 1.631 -26.306 5.905 1.00 0.00 LIG
16901ATOM 6930 C7 LIG 1 -4.132 -25.681 10.038 1.00 0.00 LIG
16902ATOM 6931 C8 LIG 1 2.972 -26.020 6.550 1.00 0.00 LIG
16903ATOM 6932 C9 LIG 1 -4.572 -26.382 11.310 1.00 0.00 LIG
16904ATOM 6933 C10 LIG 1 4.082 -26.369 5.580 1.00 0.00 LIG
16905ATOM 6934 C11 LIG 1 -5.498 -27.536 10.992 1.00 0.00 LIG
16906ATOM 6935 C12 LIG 1 5.454 -26.114 6.172 1.00 0.00 LIG
16907ATOM 6936 C13 LIG 1 -4.727 -28.735 10.472 1.00 0.00 LIG
16908ATOM 6937 C14 LIG 1 5.791 -27.143 7.231 1.00 0.00 LIG
16909ATOM 6938 C15 LIG 1 -5.678 -29.874 10.151 1.00 0.00 LIG
16910ATOM 6939 C16 LIG 1 7.237 -27.005 7.642 1.00 0.00 LIG
16911ATOM 6940 C17 LIG 1 -6.198 -30.522 11.405 1.00 0.00 LIG
16912ATOM 6941 H LIG 1 -0.401 -24.384 8.826 1.00 0.00 LIG
16913ATOM 6942 H1 LIG 1 -1.684 -25.372 8.137 1.00 0.00 LIG
16914ATOM 6943 H2 LIG 1 -0.120 -26.147 10.633 1.00 0.00 LIG
16915ATOM 6944 H3 LIG 1 -1.594 -26.897 10.043 1.00 0.00 LIG
16916ATOM 6945 H4 LIG 1 -0.077 -27.279 7.941 1.00 0.00 LIG
16917ATOM 6946 H5 LIG 1 1.187 -26.250 8.622 1.00 0.00 LIG
16918ATOM 6947 H6 LIG 1 -1.253 -24.045 11.086 1.00 0.00 LIG
16919ATOM 6948 H7 LIG 1 -2.027 -25.360 11.943 1.00 0.00 LIG
16920ATOM 6949 H8 LIG 1 0.707 -24.581 6.765 1.00 0.00 LIG
16921ATOM 6950 H9 LIG 1 -0.424 -25.734 6.077 1.00 0.00 LIG
16922ATOM 6951 H10 LIG 1 -3.014 -23.968 9.408 1.00 0.00 LIG
16923ATOM 6952 H11 LIG 1 -3.688 -23.831 11.018 1.00 0.00 LIG
16924ATOM 6953 H12 LIG 1 1.639 -25.920 4.882 1.00 0.00 LIG
16925ATOM 6954 H13 LIG 1 1.470 -27.386 5.846 1.00 0.00 LIG
16926ATOM 6955 H14 LIG 1 -3.661 -26.385 9.350 1.00 0.00 LIG
16927ATOM 6956 H15 LIG 1 -5.018 -25.294 9.527 1.00 0.00 LIG
16928ATOM 6957 H16 LIG 1 3.069 -26.600 7.470 1.00 0.00 LIG
16929ATOM 6958 H17 LIG 1 3.043 -24.963 6.820 1.00 0.00 LIG
16930ATOM 6959 H18 LIG 1 -5.096 -25.661 11.944 1.00 0.00 LIG
16931ATOM 6960 H19 LIG 1 -3.713 -26.754 11.873 1.00 0.00 LIG
16932ATOM 6961 H20 LIG 1 3.965 -25.761 4.679 1.00 0.00 LIG
16933ATOM 6962 H21 LIG 1 3.995 -27.417 5.279 1.00 0.00 LIG
16934ATOM 6963 H22 LIG 1 -6.235 -27.228 10.249 1.00 0.00 LIG
16935ATOM 6964 H23 LIG 1 -6.039 -27.815 11.899 1.00 0.00 LIG
16936ATOM 6965 H24 LIG 1 5.503 -25.107 6.595 1.00 0.00 LIG
16937ATOM 6966 H25 LIG 1 6.200 -26.169 5.374 1.00 0.00 LIG
16938ATOM 6967 H26 LIG 1 -3.976 -29.039 11.207 1.00 0.00 LIG
16939ATOM 6968 H27 LIG 1 -4.195 -28.461 9.558 1.00 0.00 LIG
16940ATOM 6969 H28 LIG 1 5.618 -28.149 6.840 1.00 0.00 LIG
16941ATOM 6970 H29 LIG 1 5.151 -27.014 8.107 1.00 0.00 LIG
16942ATOM 6971 H30 LIG 1 -5.155 -30.640 9.573 1.00 0.00 LIG
16943ATOM 6972 H31 LIG 1 -6.518 -29.490 9.564 1.00 0.00 LIG
16944ATOM 6973 H32 LIG 1 7.431 -26.008 8.044 1.00 0.00 LIG
16945ATOM 6974 H33 LIG 1 7.894 -27.161 6.782 1.00 0.00 LIG
16946ATOM 6975 H34 LIG 1 7.487 -27.742 8.409 1.00 0.00 LIG
16947ATOM 6976 H35 LIG 1 -7.556 -31.761 11.950 1.00 0.00 LIG
16948TER
16949REMARK Energy: -50.9885
16950REMARK SimpleFitness: -50.9885
16951REMARK FullFitness: -1958.5438
16952REMARK InterFull: -24.1711
16953REMARK IntraFull: -39.6707
16954REMARK solvFull: -2236.81
16955REMARK surfFull: 342.108
16956REMARK extraFull: 0.0
16957REMARK deltaGcompsolvpol: -2236.81
16958REMARK deltaGcompsolvnonpol: 342.108
16959REMARK deltaGprotsolvpol: -2238.93
16960REMARK deltaGprotsolvnonpol: 342.183
16961REMARK deltaGligsolvpol: -5.2356
16962REMARK deltaGligsolvnonpol: 8.23016
16963REMARK deltaGvdw: -24.1711
16964REMARK deltaGelec: 0.0
16965REMARK deltaG: -6.6121006
16966REMARK Cluster: 35
16967REMARK ClusterRank: 4
16968ATOM 6921 O LIG 1 -7.281 -31.287 11.138 1.00 0.00 LIG
16969ATOM 6922 O1 LIG 1 -5.649 -30.501 12.495 1.00 0.00 LIG
16970ATOM 6923 C LIG 1 -0.771 -25.405 8.738 1.00 0.00 LIG
16971ATOM 6924 C1 LIG 1 -1.064 -25.944 10.120 1.00 0.00 LIG
16972ATOM 6925 C2 LIG 1 0.267 -26.245 8.033 1.00 0.00 LIG
16973ATOM 6926 C3 LIG 1 -1.861 -24.943 10.946 1.00 0.00 LIG
16974ATOM 6927 C4 LIG 1 0.496 -25.646 6.661 1.00 0.00 LIG
16975ATOM 6928 C5 LIG 1 -3.192 -24.524 10.332 1.00 0.00 LIG
16976ATOM 6929 C6 LIG 1 1.631 -26.306 5.905 1.00 0.00 LIG
16977ATOM 6930 C7 LIG 1 -4.132 -25.681 10.038 1.00 0.00 LIG
16978ATOM 6931 C8 LIG 1 2.972 -26.020 6.550 1.00 0.00 LIG
16979ATOM 6932 C9 LIG 1 -4.572 -26.382 11.310 1.00 0.00 LIG
16980ATOM 6933 C10 LIG 1 4.082 -26.369 5.580 1.00 0.00 LIG
16981ATOM 6934 C11 LIG 1 -5.498 -27.536 10.992 1.00 0.00 LIG
16982ATOM 6935 C12 LIG 1 5.454 -26.114 6.172 1.00 0.00 LIG
16983ATOM 6936 C13 LIG 1 -4.727 -28.735 10.472 1.00 0.00 LIG
16984ATOM 6937 C14 LIG 1 5.791 -27.143 7.231 1.00 0.00 LIG
16985ATOM 6938 C15 LIG 1 -5.678 -29.874 10.151 1.00 0.00 LIG
16986ATOM 6939 C16 LIG 1 7.237 -27.005 7.642 1.00 0.00 LIG
16987ATOM 6940 C17 LIG 1 -6.198 -30.522 11.405 1.00 0.00 LIG
16988ATOM 6941 H LIG 1 -0.401 -24.384 8.826 1.00 0.00 LIG
16989ATOM 6942 H1 LIG 1 -1.684 -25.372 8.137 1.00 0.00 LIG
16990ATOM 6943 H2 LIG 1 -0.120 -26.147 10.633 1.00 0.00 LIG
16991ATOM 6944 H3 LIG 1 -1.594 -26.897 10.043 1.00 0.00 LIG
16992ATOM 6945 H4 LIG 1 -0.077 -27.279 7.941 1.00 0.00 LIG
16993ATOM 6946 H5 LIG 1 1.187 -26.250 8.622 1.00 0.00 LIG
16994ATOM 6947 H6 LIG 1 -1.253 -24.045 11.086 1.00 0.00 LIG
16995ATOM 6948 H7 LIG 1 -2.027 -25.360 11.943 1.00 0.00 LIG
16996ATOM 6949 H8 LIG 1 0.707 -24.581 6.765 1.00 0.00 LIG
16997ATOM 6950 H9 LIG 1 -0.424 -25.734 6.077 1.00 0.00 LIG
16998ATOM 6951 H10 LIG 1 -3.014 -23.968 9.408 1.00 0.00 LIG
16999ATOM 6952 H11 LIG 1 -3.688 -23.831 11.018 1.00 0.00 LIG
17000ATOM 6953 H12 LIG 1 1.639 -25.920 4.882 1.00 0.00 LIG
17001ATOM 6954 H13 LIG 1 1.470 -27.386 5.846 1.00 0.00 LIG
17002ATOM 6955 H14 LIG 1 -3.661 -26.385 9.350 1.00 0.00 LIG
17003ATOM 6956 H15 LIG 1 -5.018 -25.294 9.527 1.00 0.00 LIG
17004ATOM 6957 H16 LIG 1 3.069 -26.600 7.470 1.00 0.00 LIG
17005ATOM 6958 H17 LIG 1 3.043 -24.963 6.820 1.00 0.00 LIG
17006ATOM 6959 H18 LIG 1 -5.096 -25.661 11.944 1.00 0.00 LIG
17007ATOM 6960 H19 LIG 1 -3.713 -26.754 11.873 1.00 0.00 LIG
17008ATOM 6961 H20 LIG 1 3.965 -25.761 4.679 1.00 0.00 LIG
17009ATOM 6962 H21 LIG 1 3.995 -27.417 5.279 1.00 0.00 LIG
17010ATOM 6963 H22 LIG 1 -6.235 -27.228 10.249 1.00 0.00 LIG
17011ATOM 6964 H23 LIG 1 -6.039 -27.815 11.899 1.00 0.00 LIG
17012ATOM 6965 H24 LIG 1 5.503 -25.107 6.595 1.00 0.00 LIG
17013ATOM 6966 H25 LIG 1 6.200 -26.169 5.374 1.00 0.00 LIG
17014ATOM 6967 H26 LIG 1 -3.976 -29.039 11.207 1.00 0.00 LIG
17015ATOM 6968 H27 LIG 1 -4.195 -28.461 9.558 1.00 0.00 LIG
17016ATOM 6969 H28 LIG 1 5.618 -28.149 6.840 1.00 0.00 LIG
17017ATOM 6970 H29 LIG 1 5.151 -27.014 8.107 1.00 0.00 LIG
17018ATOM 6971 H30 LIG 1 -5.155 -30.640 9.573 1.00 0.00 LIG
17019ATOM 6972 H31 LIG 1 -6.518 -29.490 9.564 1.00 0.00 LIG
17020ATOM 6973 H32 LIG 1 7.431 -26.008 8.044 1.00 0.00 LIG
17021ATOM 6974 H33 LIG 1 7.894 -27.161 6.782 1.00 0.00 LIG
17022ATOM 6975 H34 LIG 1 7.487 -27.742 8.409 1.00 0.00 LIG
17023ATOM 6976 H35 LIG 1 -7.556 -31.761 11.950 1.00 0.00 LIG
17024TER
17025REMARK Energy: -50.9312
17026REMARK SimpleFitness: -50.9312
17027REMARK FullFitness: -1958.5037
17028REMARK InterFull: -24.1829
17029REMARK IntraFull: -39.6327
17030REMARK solvFull: -2236.76
17031REMARK surfFull: 342.072
17032REMARK extraFull: 0.0
17033REMARK deltaGcompsolvpol: -2236.76
17034REMARK deltaGcompsolvnonpol: 342.072
17035REMARK deltaGprotsolvpol: -2238.93
17036REMARK deltaGprotsolvnonpol: 342.183
17037REMARK deltaGligsolvpol: -5.23462
17038REMARK deltaGligsolvnonpol: 8.23949
17039REMARK deltaGvdw: -24.1829
17040REMARK deltaGelec: 0.0
17041REMARK deltaG: -6.614503
17042REMARK Cluster: 35
17043REMARK ClusterRank: 5
17044ATOM 6921 O LIG 1 -7.223 -31.372 11.092 1.00 0.00 LIG
17045ATOM 6922 O1 LIG 1 -5.595 -30.573 12.446 1.00 0.00 LIG
17046ATOM 6923 C LIG 1 -0.840 -25.384 8.752 1.00 0.00 LIG
17047ATOM 6924 C1 LIG 1 -1.117 -25.942 10.130 1.00 0.00 LIG
17048ATOM 6925 C2 LIG 1 0.178 -26.226 8.020 1.00 0.00 LIG
17049ATOM 6926 C3 LIG 1 -1.903 -24.953 10.979 1.00 0.00 LIG
17050ATOM 6927 C4 LIG 1 0.389 -25.616 6.650 1.00 0.00 LIG
17051ATOM 6928 C5 LIG 1 -3.244 -24.530 10.389 1.00 0.00 LIG
17052ATOM 6929 C6 LIG 1 1.508 -26.277 5.872 1.00 0.00 LIG
17053ATOM 6930 C7 LIG 1 -4.180 -25.686 10.080 1.00 0.00 LIG
17054ATOM 6931 C8 LIG 1 2.861 -26.003 6.499 1.00 0.00 LIG
17055ATOM 6932 C9 LIG 1 -4.590 -26.428 11.338 1.00 0.00 LIG
17056ATOM 6933 C10 LIG 1 3.951 -26.328 5.498 1.00 0.00 LIG
17057ATOM 6934 C11 LIG 1 -5.506 -27.586 11.005 1.00 0.00 LIG
17058ATOM 6935 C12 LIG 1 5.334 -26.084 6.068 1.00 0.00 LIG
17059ATOM 6936 C13 LIG 1 -4.725 -28.760 10.444 1.00 0.00 LIG
17060ATOM 6937 C14 LIG 1 5.695 -27.141 7.090 1.00 0.00 LIG
17061ATOM 6938 C15 LIG 1 -5.661 -29.908 10.114 1.00 0.00 LIG
17062ATOM 6939 C16 LIG 1 7.152 -27.014 7.467 1.00 0.00 LIG
17063ATOM 6940 C17 LIG 1 -6.155 -30.587 11.361 1.00 0.00 LIG
17064ATOM 6941 H LIG 1 -0.457 -24.369 8.851 1.00 0.00 LIG
17065ATOM 6942 H1 LIG 1 -1.761 -25.331 8.166 1.00 0.00 LIG
17066ATOM 6943 H2 LIG 1 -0.167 -26.153 10.628 1.00 0.00 LIG
17067ATOM 6944 H3 LIG 1 -1.648 -26.893 10.046 1.00 0.00 LIG
17068ATOM 6945 H4 LIG 1 -0.176 -27.256 7.925 1.00 0.00 LIG
17069ATOM 6946 H5 LIG 1 1.108 -26.243 8.592 1.00 0.00 LIG
17070ATOM 6947 H6 LIG 1 -1.295 -24.055 11.122 1.00 0.00 LIG
17071ATOM 6948 H7 LIG 1 -2.055 -25.382 11.973 1.00 0.00 LIG
17072ATOM 6949 H8 LIG 1 0.606 -24.553 6.759 1.00 0.00 LIG
17073ATOM 6950 H9 LIG 1 -0.541 -25.695 6.080 1.00 0.00 LIG
17074ATOM 6951 H10 LIG 1 -3.078 -23.955 9.474 1.00 0.00 LIG
17075ATOM 6952 H11 LIG 1 -3.736 -23.853 11.093 1.00 0.00 LIG
17076ATOM 6953 H12 LIG 1 1.501 -25.883 4.853 1.00 0.00 LIG
17077ATOM 6954 H13 LIG 1 1.339 -27.355 5.807 1.00 0.00 LIG
17078ATOM 6955 H14 LIG 1 -3.717 -26.366 9.363 1.00 0.00 LIG
17079ATOM 6956 H15 LIG 1 -5.079 -25.292 9.597 1.00 0.00 LIG
17080ATOM 6957 H16 LIG 1 2.977 -26.603 7.404 1.00 0.00 LIG
17081ATOM 6958 H17 LIG 1 2.935 -24.952 6.789 1.00 0.00 LIG
17082ATOM 6959 H18 LIG 1 -5.112 -25.732 12.001 1.00 0.00 LIG
17083ATOM 6960 H19 LIG 1 -3.718 -26.805 11.877 1.00 0.00 LIG
17084ATOM 6961 H20 LIG 1 3.815 -25.701 4.614 1.00 0.00 LIG
17085ATOM 6962 H21 LIG 1 3.859 -27.369 5.175 1.00 0.00 LIG
17086ATOM 6963 H22 LIG 1 -6.259 -27.270 10.281 1.00 0.00 LIG
17087ATOM 6964 H23 LIG 1 -6.029 -27.895 11.913 1.00 0.00 LIG
17088ATOM 6965 H24 LIG 1 5.389 -25.089 6.518 1.00 0.00 LIG
17089ATOM 6966 H25 LIG 1 6.063 -26.115 5.253 1.00 0.00 LIG
17090ATOM 6967 H26 LIG 1 -3.957 -29.068 11.159 1.00 0.00 LIG
17091ATOM 6968 H27 LIG 1 -4.213 -28.457 9.528 1.00 0.00 LIG
17092ATOM 6969 H28 LIG 1 5.512 -28.136 6.676 1.00 0.00 LIG
17093ATOM 6970 H29 LIG 1 5.077 -27.035 7.985 1.00 0.00 LIG
17094ATOM 6971 H30 LIG 1 -5.133 -30.655 9.515 1.00 0.00 LIG
17095ATOM 6972 H31 LIG 1 -6.515 -29.528 9.543 1.00 0.00 LIG
17096ATOM 6973 H32 LIG 1 7.354 -26.030 7.897 1.00 0.00 LIG
17097ATOM 6974 H33 LIG 1 7.785 -27.139 6.585 1.00 0.00 LIG
17098ATOM 6975 H34 LIG 1 7.424 -27.777 8.201 1.00 0.00 LIG
17099ATOM 6976 H35 LIG 1 -7.479 -31.866 11.898 1.00 0.00 LIG
17100TER
17101REMARK Energy: -50.9312
17102REMARK SimpleFitness: -50.9312
17103REMARK FullFitness: -1958.5037
17104REMARK InterFull: -24.1829
17105REMARK IntraFull: -39.6327
17106REMARK solvFull: -2236.76
17107REMARK surfFull: 342.072
17108REMARK extraFull: 0.0
17109REMARK deltaGcompsolvpol: -2236.76
17110REMARK deltaGcompsolvnonpol: 342.072
17111REMARK deltaGprotsolvpol: -2238.93
17112REMARK deltaGprotsolvnonpol: 342.183
17113REMARK deltaGligsolvpol: -5.23462
17114REMARK deltaGligsolvnonpol: 8.23949
17115REMARK deltaGvdw: -24.1829
17116REMARK deltaGelec: 0.0
17117REMARK deltaG: -6.614503
17118REMARK Cluster: 35
17119REMARK ClusterRank: 6
17120ATOM 6921 O LIG 1 -7.223 -31.372 11.092 1.00 0.00 LIG
17121ATOM 6922 O1 LIG 1 -5.595 -30.573 12.446 1.00 0.00 LIG
17122ATOM 6923 C LIG 1 -0.840 -25.384 8.752 1.00 0.00 LIG
17123ATOM 6924 C1 LIG 1 -1.117 -25.942 10.130 1.00 0.00 LIG
17124ATOM 6925 C2 LIG 1 0.178 -26.226 8.020 1.00 0.00 LIG
17125ATOM 6926 C3 LIG 1 -1.903 -24.953 10.979 1.00 0.00 LIG
17126ATOM 6927 C4 LIG 1 0.389 -25.616 6.650 1.00 0.00 LIG
17127ATOM 6928 C5 LIG 1 -3.244 -24.530 10.389 1.00 0.00 LIG
17128ATOM 6929 C6 LIG 1 1.508 -26.277 5.872 1.00 0.00 LIG
17129ATOM 6930 C7 LIG 1 -4.180 -25.686 10.080 1.00 0.00 LIG
17130ATOM 6931 C8 LIG 1 2.861 -26.003 6.499 1.00 0.00 LIG
17131ATOM 6932 C9 LIG 1 -4.590 -26.428 11.338 1.00 0.00 LIG
17132ATOM 6933 C10 LIG 1 3.951 -26.328 5.498 1.00 0.00 LIG
17133ATOM 6934 C11 LIG 1 -5.506 -27.586 11.005 1.00 0.00 LIG
17134ATOM 6935 C12 LIG 1 5.334 -26.084 6.068 1.00 0.00 LIG
17135ATOM 6936 C13 LIG 1 -4.725 -28.760 10.444 1.00 0.00 LIG
17136ATOM 6937 C14 LIG 1 5.695 -27.141 7.090 1.00 0.00 LIG
17137ATOM 6938 C15 LIG 1 -5.661 -29.908 10.114 1.00 0.00 LIG
17138ATOM 6939 C16 LIG 1 7.152 -27.014 7.467 1.00 0.00 LIG
17139ATOM 6940 C17 LIG 1 -6.155 -30.587 11.361 1.00 0.00 LIG
17140ATOM 6941 H LIG 1 -0.457 -24.369 8.851 1.00 0.00 LIG
17141ATOM 6942 H1 LIG 1 -1.761 -25.331 8.166 1.00 0.00 LIG
17142ATOM 6943 H2 LIG 1 -0.167 -26.153 10.628 1.00 0.00 LIG
17143ATOM 6944 H3 LIG 1 -1.648 -26.893 10.046 1.00 0.00 LIG
17144ATOM 6945 H4 LIG 1 -0.176 -27.256 7.925 1.00 0.00 LIG
17145ATOM 6946 H5 LIG 1 1.108 -26.243 8.592 1.00 0.00 LIG
17146ATOM 6947 H6 LIG 1 -1.295 -24.055 11.122 1.00 0.00 LIG
17147ATOM 6948 H7 LIG 1 -2.055 -25.382 11.973 1.00 0.00 LIG
17148ATOM 6949 H8 LIG 1 0.606 -24.553 6.759 1.00 0.00 LIG
17149ATOM 6950 H9 LIG 1 -0.541 -25.695 6.080 1.00 0.00 LIG
17150ATOM 6951 H10 LIG 1 -3.078 -23.955 9.474 1.00 0.00 LIG
17151ATOM 6952 H11 LIG 1 -3.736 -23.853 11.093 1.00 0.00 LIG
17152ATOM 6953 H12 LIG 1 1.501 -25.883 4.853 1.00 0.00 LIG
17153ATOM 6954 H13 LIG 1 1.339 -27.355 5.807 1.00 0.00 LIG
17154ATOM 6955 H14 LIG 1 -3.717 -26.366 9.363 1.00 0.00 LIG
17155ATOM 6956 H15 LIG 1 -5.079 -25.292 9.597 1.00 0.00 LIG
17156ATOM 6957 H16 LIG 1 2.977 -26.603 7.404 1.00 0.00 LIG
17157ATOM 6958 H17 LIG 1 2.935 -24.952 6.789 1.00 0.00 LIG
17158ATOM 6959 H18 LIG 1 -5.112 -25.732 12.001 1.00 0.00 LIG
17159ATOM 6960 H19 LIG 1 -3.718 -26.805 11.877 1.00 0.00 LIG
17160ATOM 6961 H20 LIG 1 3.815 -25.701 4.614 1.00 0.00 LIG
17161ATOM 6962 H21 LIG 1 3.859 -27.369 5.175 1.00 0.00 LIG
17162ATOM 6963 H22 LIG 1 -6.259 -27.270 10.281 1.00 0.00 LIG
17163ATOM 6964 H23 LIG 1 -6.029 -27.895 11.913 1.00 0.00 LIG
17164ATOM 6965 H24 LIG 1 5.389 -25.089 6.518 1.00 0.00 LIG
17165ATOM 6966 H25 LIG 1 6.063 -26.115 5.253 1.00 0.00 LIG
17166ATOM 6967 H26 LIG 1 -3.957 -29.068 11.159 1.00 0.00 LIG
17167ATOM 6968 H27 LIG 1 -4.213 -28.457 9.528 1.00 0.00 LIG
17168ATOM 6969 H28 LIG 1 5.512 -28.136 6.676 1.00 0.00 LIG
17169ATOM 6970 H29 LIG 1 5.077 -27.035 7.985 1.00 0.00 LIG
17170ATOM 6971 H30 LIG 1 -5.133 -30.655 9.515 1.00 0.00 LIG
17171ATOM 6972 H31 LIG 1 -6.515 -29.528 9.543 1.00 0.00 LIG
17172ATOM 6973 H32 LIG 1 7.354 -26.030 7.897 1.00 0.00 LIG
17173ATOM 6974 H33 LIG 1 7.785 -27.139 6.585 1.00 0.00 LIG
17174ATOM 6975 H34 LIG 1 7.424 -27.777 8.201 1.00 0.00 LIG
17175ATOM 6976 H35 LIG 1 -7.479 -31.866 11.898 1.00 0.00 LIG
17176TER
17177REMARK Energy: -50.9312
17178REMARK SimpleFitness: -50.9312
17179REMARK FullFitness: -1958.5037
17180REMARK InterFull: -24.1829
17181REMARK IntraFull: -39.6327
17182REMARK solvFull: -2236.76
17183REMARK surfFull: 342.072
17184REMARK extraFull: 0.0
17185REMARK deltaGcompsolvpol: -2236.76
17186REMARK deltaGcompsolvnonpol: 342.072
17187REMARK deltaGprotsolvpol: -2238.93
17188REMARK deltaGprotsolvnonpol: 342.183
17189REMARK deltaGligsolvpol: -5.23462
17190REMARK deltaGligsolvnonpol: 8.23949
17191REMARK deltaGvdw: -24.1829
17192REMARK deltaGelec: 0.0
17193REMARK deltaG: -6.614503
17194REMARK Cluster: 35
17195REMARK ClusterRank: 7
17196ATOM 6921 O LIG 1 -7.223 -31.372 11.092 1.00 0.00 LIG
17197ATOM 6922 O1 LIG 1 -5.595 -30.573 12.446 1.00 0.00 LIG
17198ATOM 6923 C LIG 1 -0.840 -25.384 8.752 1.00 0.00 LIG
17199ATOM 6924 C1 LIG 1 -1.117 -25.942 10.130 1.00 0.00 LIG
17200ATOM 6925 C2 LIG 1 0.178 -26.226 8.020 1.00 0.00 LIG
17201ATOM 6926 C3 LIG 1 -1.903 -24.953 10.979 1.00 0.00 LIG
17202ATOM 6927 C4 LIG 1 0.389 -25.616 6.650 1.00 0.00 LIG
17203ATOM 6928 C5 LIG 1 -3.244 -24.530 10.389 1.00 0.00 LIG
17204ATOM 6929 C6 LIG 1 1.508 -26.277 5.872 1.00 0.00 LIG
17205ATOM 6930 C7 LIG 1 -4.180 -25.686 10.080 1.00 0.00 LIG
17206ATOM 6931 C8 LIG 1 2.861 -26.003 6.499 1.00 0.00 LIG
17207ATOM 6932 C9 LIG 1 -4.590 -26.428 11.338 1.00 0.00 LIG
17208ATOM 6933 C10 LIG 1 3.951 -26.328 5.498 1.00 0.00 LIG
17209ATOM 6934 C11 LIG 1 -5.506 -27.586 11.005 1.00 0.00 LIG
17210ATOM 6935 C12 LIG 1 5.334 -26.084 6.068 1.00 0.00 LIG
17211ATOM 6936 C13 LIG 1 -4.725 -28.760 10.444 1.00 0.00 LIG
17212ATOM 6937 C14 LIG 1 5.695 -27.141 7.090 1.00 0.00 LIG
17213ATOM 6938 C15 LIG 1 -5.661 -29.908 10.114 1.00 0.00 LIG
17214ATOM 6939 C16 LIG 1 7.152 -27.014 7.467 1.00 0.00 LIG
17215ATOM 6940 C17 LIG 1 -6.155 -30.587 11.361 1.00 0.00 LIG
17216ATOM 6941 H LIG 1 -0.457 -24.369 8.851 1.00 0.00 LIG
17217ATOM 6942 H1 LIG 1 -1.761 -25.331 8.166 1.00 0.00 LIG
17218ATOM 6943 H2 LIG 1 -0.167 -26.153 10.628 1.00 0.00 LIG
17219ATOM 6944 H3 LIG 1 -1.648 -26.893 10.046 1.00 0.00 LIG
17220ATOM 6945 H4 LIG 1 -0.176 -27.256 7.925 1.00 0.00 LIG
17221ATOM 6946 H5 LIG 1 1.108 -26.243 8.592 1.00 0.00 LIG
17222ATOM 6947 H6 LIG 1 -1.295 -24.055 11.122 1.00 0.00 LIG
17223ATOM 6948 H7 LIG 1 -2.055 -25.382 11.973 1.00 0.00 LIG
17224ATOM 6949 H8 LIG 1 0.606 -24.553 6.759 1.00 0.00 LIG
17225ATOM 6950 H9 LIG 1 -0.541 -25.695 6.080 1.00 0.00 LIG
17226ATOM 6951 H10 LIG 1 -3.078 -23.955 9.474 1.00 0.00 LIG
17227ATOM 6952 H11 LIG 1 -3.736 -23.853 11.093 1.00 0.00 LIG
17228ATOM 6953 H12 LIG 1 1.501 -25.883 4.853 1.00 0.00 LIG
17229ATOM 6954 H13 LIG 1 1.339 -27.355 5.807 1.00 0.00 LIG
17230ATOM 6955 H14 LIG 1 -3.717 -26.366 9.363 1.00 0.00 LIG
17231ATOM 6956 H15 LIG 1 -5.079 -25.292 9.597 1.00 0.00 LIG
17232ATOM 6957 H16 LIG 1 2.977 -26.603 7.404 1.00 0.00 LIG
17233ATOM 6958 H17 LIG 1 2.935 -24.952 6.789 1.00 0.00 LIG
17234ATOM 6959 H18 LIG 1 -5.112 -25.732 12.001 1.00 0.00 LIG
17235ATOM 6960 H19 LIG 1 -3.718 -26.805 11.877 1.00 0.00 LIG
17236ATOM 6961 H20 LIG 1 3.815 -25.701 4.614 1.00 0.00 LIG
17237ATOM 6962 H21 LIG 1 3.859 -27.369 5.175 1.00 0.00 LIG
17238ATOM 6963 H22 LIG 1 -6.259 -27.270 10.281 1.00 0.00 LIG
17239ATOM 6964 H23 LIG 1 -6.029 -27.895 11.913 1.00 0.00 LIG
17240ATOM 6965 H24 LIG 1 5.389 -25.089 6.518 1.00 0.00 LIG
17241ATOM 6966 H25 LIG 1 6.063 -26.115 5.253 1.00 0.00 LIG
17242ATOM 6967 H26 LIG 1 -3.957 -29.068 11.159 1.00 0.00 LIG
17243ATOM 6968 H27 LIG 1 -4.213 -28.457 9.528 1.00 0.00 LIG
17244ATOM 6969 H28 LIG 1 5.512 -28.136 6.676 1.00 0.00 LIG
17245ATOM 6970 H29 LIG 1 5.077 -27.035 7.985 1.00 0.00 LIG
17246ATOM 6971 H30 LIG 1 -5.133 -30.655 9.515 1.00 0.00 LIG
17247ATOM 6972 H31 LIG 1 -6.515 -29.528 9.543 1.00 0.00 LIG
17248ATOM 6973 H32 LIG 1 7.354 -26.030 7.897 1.00 0.00 LIG
17249ATOM 6974 H33 LIG 1 7.785 -27.139 6.585 1.00 0.00 LIG
17250ATOM 6975 H34 LIG 1 7.424 -27.777 8.201 1.00 0.00 LIG
17251ATOM 6976 H35 LIG 1 -7.479 -31.866 11.898 1.00 0.00 LIG
17252TER
17253REMARK Energy: -58.4267
17254REMARK SimpleFitness: -58.4267
17255REMARK FullFitness: -1958.5151
17256REMARK InterFull: -38.1073
17257REMARK IntraFull: -32.8348
17258REMARK solvFull: -2226.82
17259REMARK surfFull: 339.247
17260REMARK extraFull: 0.0
17261REMARK deltaGcompsolvpol: -2226.82
17262REMARK deltaGcompsolvnonpol: 339.247
17263REMARK deltaGprotsolvpol: -2238.93
17264REMARK deltaGprotsolvnonpol: 342.183
17265REMARK deltaGligsolvpol: -5.31999
17266REMARK deltaGligsolvnonpol: 8.25454
17267REMARK deltaGvdw: -38.1073
17268REMARK deltaGelec: 0.0
17269REMARK deltaG: -7.5868692
17270REMARK Cluster: 36
17271REMARK ClusterRank: 0
17272ATOM 6921 O LIG 1 -6.638 4.640 -4.779 1.00 0.00 LIG
17273ATOM 6922 O1 LIG 1 -4.618 3.639 -4.729 1.00 0.00 LIG
17274ATOM 6923 C LIG 1 -5.355 -3.914 -2.655 1.00 0.00 LIG
17275ATOM 6924 C1 LIG 1 -5.842 -2.934 -3.680 1.00 0.00 LIG
17276ATOM 6925 C2 LIG 1 -3.920 -3.543 -2.363 1.00 0.00 LIG
17277ATOM 6926 C3 LIG 1 -7.319 -3.076 -3.951 1.00 0.00 LIG
17278ATOM 6927 C4 LIG 1 -3.258 -4.600 -1.524 1.00 0.00 LIG
17279ATOM 6928 C5 LIG 1 -7.711 -2.108 -5.045 1.00 0.00 LIG
17280ATOM 6929 C6 LIG 1 -2.704 -5.687 -2.411 1.00 0.00 LIG
17281ATOM 6930 C7 LIG 1 -7.780 -0.678 -4.545 1.00 0.00 LIG
17282ATOM 6931 C8 LIG 1 -3.383 -7.011 -2.179 1.00 0.00 LIG
17283ATOM 6932 C9 LIG 1 -7.784 0.258 -5.732 1.00 0.00 LIG
17284ATOM 6933 C10 LIG 1 -2.900 -8.015 -3.203 1.00 0.00 LIG
17285ATOM 6934 C11 LIG 1 -8.028 1.686 -5.302 1.00 0.00 LIG
17286ATOM 6935 C12 LIG 1 -1.417 -8.328 -3.175 1.00 0.00 LIG
17287ATOM 6936 C13 LIG 1 -7.695 2.656 -6.417 1.00 0.00 LIG
17288ATOM 6937 C14 LIG 1 -0.980 -8.851 -1.829 1.00 0.00 LIG
17289ATOM 6938 C15 LIG 1 -6.208 2.980 -6.426 1.00 0.00 LIG
17290ATOM 6939 C16 LIG 1 0.420 -9.398 -1.912 1.00 0.00 LIG
17291ATOM 6940 C17 LIG 1 -5.751 3.701 -5.181 1.00 0.00 LIG
17292ATOM 6941 H LIG 1 -5.432 -4.931 -3.049 1.00 0.00 LIG
17293ATOM 6942 H1 LIG 1 -5.958 -3.856 -1.745 1.00 0.00 LIG
17294ATOM 6943 H2 LIG 1 -5.288 -3.116 -4.598 1.00 0.00 LIG
17295ATOM 6944 H3 LIG 1 -5.599 -1.921 -3.355 1.00 0.00 LIG
17296ATOM 6945 H4 LIG 1 -3.898 -2.591 -1.831 1.00 0.00 LIG
17297ATOM 6946 H5 LIG 1 -3.367 -3.395 -3.295 1.00 0.00 LIG
17298ATOM 6947 H6 LIG 1 -7.896 -2.888 -3.045 1.00 0.00 LIG
17299ATOM 6948 H7 LIG 1 -7.528 -4.100 -4.275 1.00 0.00 LIG
17300ATOM 6949 H8 LIG 1 -3.956 -5.002 -0.785 1.00 0.00 LIG
17301ATOM 6950 H9 LIG 1 -2.423 -4.136 -0.991 1.00 0.00 LIG
17302ATOM 6951 H10 LIG 1 -8.684 -2.390 -5.446 1.00 0.00 LIG
17303ATOM 6952 H11 LIG 1 -6.992 -2.179 -5.864 1.00 0.00 LIG
17304ATOM 6953 H12 LIG 1 -1.648 -5.800 -2.181 1.00 0.00 LIG
17305ATOM 6954 H13 LIG 1 -2.786 -5.412 -3.466 1.00 0.00 LIG
17306ATOM 6955 H14 LIG 1 -6.925 -0.431 -3.913 1.00 0.00 LIG
17307ATOM 6956 H15 LIG 1 -8.675 -0.542 -3.934 1.00 0.00 LIG
17308ATOM 6957 H16 LIG 1 -4.463 -6.889 -2.289 1.00 0.00 LIG
17309ATOM 6958 H17 LIG 1 -3.201 -7.361 -1.161 1.00 0.00 LIG
17310ATOM 6959 H18 LIG 1 -8.541 -0.048 -6.459 1.00 0.00 LIG
17311ATOM 6960 H19 LIG 1 -6.813 0.186 -6.218 1.00 0.00 LIG
17312ATOM 6961 H20 LIG 1 -3.137 -7.633 -4.197 1.00 0.00 LIG
17313ATOM 6962 H21 LIG 1 -3.459 -8.940 -3.062 1.00 0.00 LIG
17314ATOM 6963 H22 LIG 1 -7.433 1.910 -4.421 1.00 0.00 LIG
17315ATOM 6964 H23 LIG 1 -9.073 1.815 -5.021 1.00 0.00 LIG
17316ATOM 6965 H24 LIG 1 -0.823 -7.451 -3.445 1.00 0.00 LIG
17317ATOM 6966 H25 LIG 1 -1.221 -9.089 -3.934 1.00 0.00 LIG
17318ATOM 6967 H26 LIG 1 -8.281 3.570 -6.287 1.00 0.00 LIG
17319ATOM 6968 H27 LIG 1 -7.983 2.222 -7.378 1.00 0.00 LIG
17320ATOM 6969 H28 LIG 1 -1.664 -9.638 -1.505 1.00 0.00 LIG
17321ATOM 6970 H29 LIG 1 -1.009 -8.052 -1.085 1.00 0.00 LIG
17322ATOM 6971 H30 LIG 1 -5.971 3.606 -7.289 1.00 0.00 LIG
17323ATOM 6972 H31 LIG 1 -5.628 2.057 -6.501 1.00 0.00 LIG
17324ATOM 6973 H32 LIG 1 1.115 -8.611 -2.210 1.00 0.00 LIG
17325ATOM 6974 H33 LIG 1 0.475 -10.207 -2.646 1.00 0.00 LIG
17326ATOM 6975 H34 LIG 1 0.731 -9.790 -0.941 1.00 0.00 LIG
17327ATOM 6976 H35 LIG 1 -6.242 5.190 -4.071 1.00 0.00 LIG
17328TER
17329REMARK Energy: -58.1274
17330REMARK SimpleFitness: -58.1274
17331REMARK FullFitness: -1958.4143
17332REMARK InterFull: -40.2234
17333REMARK IntraFull: -31.4121
17334REMARK solvFull: -2225.88
17335REMARK surfFull: 339.101
17336REMARK extraFull: 0.0
17337REMARK deltaGcompsolvpol: -2225.88
17338REMARK deltaGcompsolvnonpol: 339.101
17339REMARK deltaGprotsolvpol: -2238.93
17340REMARK deltaGprotsolvnonpol: 342.183
17341REMARK deltaGligsolvpol: -5.32074
17342REMARK deltaGligsolvnonpol: 8.08165
17343REMARK deltaGvdw: -40.2234
17344REMARK deltaGelec: 0.0
17345REMARK deltaG: -7.7269225
17346REMARK Cluster: 36
17347REMARK ClusterRank: 1
17348ATOM 6921 O LIG 1 -9.978 4.468 -5.953 1.00 0.00 LIG
17349ATOM 6922 O1 LIG 1 -9.856 4.143 -3.724 1.00 0.00 LIG
17350ATOM 6923 C LIG 1 -5.531 -4.115 -3.983 1.00 0.00 LIG
17351ATOM 6924 C1 LIG 1 -6.184 -2.769 -3.799 1.00 0.00 LIG
17352ATOM 6925 C2 LIG 1 -4.144 -4.017 -3.386 1.00 0.00 LIG
17353ATOM 6926 C3 LIG 1 -7.394 -2.629 -4.693 1.00 0.00 LIG
17354ATOM 6927 C4 LIG 1 -3.414 -5.339 -3.388 1.00 0.00 LIG
17355ATOM 6928 C5 LIG 1 -8.001 -1.242 -4.593 1.00 0.00 LIG
17356ATOM 6929 C6 LIG 1 -4.102 -6.304 -2.458 1.00 0.00 LIG
17357ATOM 6930 C7 LIG 1 -7.011 -0.170 -5.000 1.00 0.00 LIG
17358ATOM 6931 C8 LIG 1 -3.147 -7.301 -1.847 1.00 0.00 LIG
17359ATOM 6932 C9 LIG 1 -7.716 1.119 -5.351 1.00 0.00 LIG
17360ATOM 6933 C10 LIG 1 -2.757 -8.417 -2.788 1.00 0.00 LIG
17361ATOM 6934 C11 LIG 1 -6.677 2.142 -5.756 1.00 0.00 LIG
17362ATOM 6935 C12 LIG 1 -1.400 -8.203 -3.426 1.00 0.00 LIG
17363ATOM 6936 C13 LIG 1 -7.307 3.446 -6.200 1.00 0.00 LIG
17364ATOM 6937 C14 LIG 1 -0.249 -8.353 -2.443 1.00 0.00 LIG
17365ATOM 6938 C15 LIG 1 -7.826 4.246 -5.011 1.00 0.00 LIG
17366ATOM 6939 C16 LIG 1 -0.005 -9.801 -2.089 1.00 0.00 LIG
17367ATOM 6940 C17 LIG 1 -9.314 4.153 -4.818 1.00 0.00 LIG
17368ATOM 6941 H LIG 1 -5.458 -4.367 -5.044 1.00 0.00 LIG
17369ATOM 6942 H1 LIG 1 -6.137 -4.883 -3.495 1.00 0.00 LIG
17370ATOM 6943 H2 LIG 1 -5.443 -1.998 -4.019 1.00 0.00 LIG
17371ATOM 6944 H3 LIG 1 -6.481 -2.651 -2.755 1.00 0.00 LIG
17372ATOM 6945 H4 LIG 1 -4.214 -3.641 -2.361 1.00 0.00 LIG
17373ATOM 6946 H5 LIG 1 -3.564 -3.285 -3.954 1.00 0.00 LIG
17374ATOM 6947 H6 LIG 1 -8.142 -3.377 -4.418 1.00 0.00 LIG
17375ATOM 6948 H7 LIG 1 -7.105 -2.823 -5.729 1.00 0.00 LIG
17376ATOM 6949 H8 LIG 1 -2.399 -5.166 -3.026 1.00 0.00 LIG
17377ATOM 6950 H9 LIG 1 -3.352 -5.753 -4.398 1.00 0.00 LIG
17378ATOM 6951 H10 LIG 1 -8.353 -1.052 -3.576 1.00 0.00 LIG
17379ATOM 6952 H11 LIG 1 -8.866 -1.198 -5.254 1.00 0.00 LIG
17380ATOM 6953 H12 LIG 1 -4.925 -6.815 -2.965 1.00 0.00 LIG
17381ATOM 6954 H13 LIG 1 -4.525 -5.718 -1.641 1.00 0.00 LIG
17382ATOM 6955 H14 LIG 1 -6.437 -0.511 -5.861 1.00 0.00 LIG
17383ATOM 6956 H15 LIG 1 -6.299 0.014 -4.192 1.00 0.00 LIG
17384ATOM 6957 H16 LIG 1 -3.654 -7.749 -0.990 1.00 0.00 LIG
17385ATOM 6958 H17 LIG 1 -2.267 -6.776 -1.477 1.00 0.00 LIG
17386ATOM 6959 H18 LIG 1 -8.294 1.470 -4.493 1.00 0.00 LIG
17387ATOM 6960 H19 LIG 1 -8.414 0.950 -6.174 1.00 0.00 LIG
17388ATOM 6961 H20 LIG 1 -3.514 -8.515 -3.564 1.00 0.00 LIG
17389ATOM 6962 H21 LIG 1 -2.747 -9.354 -2.231 1.00 0.00 LIG
17390ATOM 6963 H22 LIG 1 -6.086 1.738 -6.582 1.00 0.00 LIG
17391ATOM 6964 H23 LIG 1 -5.987 2.322 -4.927 1.00 0.00 LIG
17392ATOM 6965 H24 LIG 1 -1.361 -7.210 -3.876 1.00 0.00 LIG
17393ATOM 6966 H25 LIG 1 -1.281 -8.928 -4.234 1.00 0.00 LIG
17394ATOM 6967 H26 LIG 1 -8.075 3.247 -6.953 1.00 0.00 LIG
17395ATOM 6968 H27 LIG 1 -6.525 4.035 -6.686 1.00 0.00 LIG
17396ATOM 6969 H28 LIG 1 -0.426 -7.778 -1.531 1.00 0.00 LIG
17397ATOM 6970 H29 LIG 1 0.656 -7.956 -2.904 1.00 0.00 LIG
17398ATOM 6971 H30 LIG 1 -7.585 5.304 -5.135 1.00 0.00 LIG
17399ATOM 6972 H31 LIG 1 -7.349 3.899 -4.092 1.00 0.00 LIG
17400ATOM 6973 H32 LIG 1 0.226 -10.387 -2.981 1.00 0.00 LIG
17401ATOM 6974 H33 LIG 1 -0.887 -10.237 -1.623 1.00 0.00 LIG
17402ATOM 6975 H34 LIG 1 0.833 -9.885 -1.392 1.00 0.00 LIG
17403ATOM 6976 H35 LIG 1 -10.933 4.569 -5.758 1.00 0.00 LIG
17404TER
17405REMARK Energy: -57.8696
17406REMARK SimpleFitness: -57.8696
17407REMARK FullFitness: -1957.5217
17408REMARK InterFull: -37.1813
17409REMARK IntraFull: -32.8686
17410REMARK solvFull: -2226.73
17411REMARK surfFull: 339.258
17412REMARK extraFull: 0.0
17413REMARK deltaGcompsolvpol: -2226.73
17414REMARK deltaGcompsolvnonpol: 339.258
17415REMARK deltaGprotsolvpol: -2238.93
17416REMARK deltaGprotsolvnonpol: 342.183
17417REMARK deltaGligsolvpol: -5.31705
17418REMARK deltaGligsolvnonpol: 8.29429
17419REMARK deltaGvdw: -37.1813
17420REMARK deltaGelec: 0.0
17421REMARK deltaG: -7.496657
17422REMARK Cluster: 36
17423REMARK ClusterRank: 2
17424ATOM 6921 O LIG 1 -6.234 4.525 -4.794 1.00 0.00 LIG
17425ATOM 6922 O1 LIG 1 -4.565 3.005 -4.714 1.00 0.00 LIG
17426ATOM 6923 C LIG 1 -5.396 -3.961 -2.705 1.00 0.00 LIG
17427ATOM 6924 C1 LIG 1 -5.888 -2.947 -3.692 1.00 0.00 LIG
17428ATOM 6925 C2 LIG 1 -3.973 -3.569 -2.386 1.00 0.00 LIG
17429ATOM 6926 C3 LIG 1 -7.357 -3.099 -3.994 1.00 0.00 LIG
17430ATOM 6927 C4 LIG 1 -3.311 -4.594 -1.509 1.00 0.00 LIG
17431ATOM 6928 C5 LIG 1 -7.732 -2.119 -5.083 1.00 0.00 LIG
17432ATOM 6929 C6 LIG 1 -2.694 -5.678 -2.356 1.00 0.00 LIG
17433ATOM 6930 C7 LIG 1 -7.802 -0.691 -4.570 1.00 0.00 LIG
17434ATOM 6931 C8 LIG 1 -3.416 -6.994 -2.218 1.00 0.00 LIG
17435ATOM 6932 C9 LIG 1 -7.810 0.255 -5.751 1.00 0.00 LIG
17436ATOM 6933 C10 LIG 1 -2.881 -7.984 -3.233 1.00 0.00 LIG
17437ATOM 6934 C11 LIG 1 -8.037 1.684 -5.306 1.00 0.00 LIG
17438ATOM 6935 C12 LIG 1 -1.393 -8.265 -3.159 1.00 0.00 LIG
17439ATOM 6936 C13 LIG 1 -7.689 2.677 -6.398 1.00 0.00 LIG
17440ATOM 6937 C14 LIG 1 -0.989 -8.767 -1.795 1.00 0.00 LIG
17441ATOM 6938 C15 LIG 1 -6.185 2.886 -6.506 1.00 0.00 LIG
17442ATOM 6939 C16 LIG 1 0.450 -9.204 -1.796 1.00 0.00 LIG
17443ATOM 6940 C17 LIG 1 -5.591 3.420 -5.229 1.00 0.00 LIG
17444ATOM 6941 H LIG 1 -5.442 -4.962 -3.142 1.00 0.00 LIG
17445ATOM 6942 H1 LIG 1 -6.009 -3.949 -1.799 1.00 0.00 LIG
17446ATOM 6943 H2 LIG 1 -5.316 -3.075 -4.606 1.00 0.00 LIG
17447ATOM 6944 H3 LIG 1 -5.670 -1.945 -3.319 1.00 0.00 LIG
17448ATOM 6945 H4 LIG 1 -3.977 -2.607 -1.871 1.00 0.00 LIG
17449ATOM 6946 H5 LIG 1 -3.404 -3.426 -3.308 1.00 0.00 LIG
17450ATOM 6947 H6 LIG 1 -7.955 -2.927 -3.098 1.00 0.00 LIG
17451ATOM 6948 H7 LIG 1 -7.550 -4.121 -4.333 1.00 0.00 LIG
17452ATOM 6949 H8 LIG 1 -4.013 -5.004 -0.779 1.00 0.00 LIG
17453ATOM 6950 H9 LIG 1 -2.506 -4.098 -0.961 1.00 0.00 LIG
17454ATOM 6951 H10 LIG 1 -8.701 -2.393 -5.499 1.00 0.00 LIG
17455ATOM 6952 H11 LIG 1 -7.006 -2.191 -5.895 1.00 0.00 LIG
17456ATOM 6953 H12 LIG 1 -1.668 -5.811 -2.020 1.00 0.00 LIG
17457ATOM 6954 H13 LIG 1 -2.664 -5.381 -3.406 1.00 0.00 LIG
17458ATOM 6955 H14 LIG 1 -6.946 -0.447 -3.937 1.00 0.00 LIG
17459ATOM 6956 H15 LIG 1 -8.692 -0.561 -3.950 1.00 0.00 LIG
17460ATOM 6957 H16 LIG 1 -4.483 -6.847 -2.399 1.00 0.00 LIG
17461ATOM 6958 H17 LIG 1 -3.314 -7.376 -1.199 1.00 0.00 LIG
17462ATOM 6959 H18 LIG 1 -8.576 -0.034 -6.476 1.00 0.00 LIG
17463ATOM 6960 H19 LIG 1 -6.846 0.172 -6.245 1.00 0.00 LIG
17464ATOM 6961 H20 LIG 1 -3.095 -7.601 -4.233 1.00 0.00 LIG
17465ATOM 6962 H21 LIG 1 -3.426 -8.921 -3.114 1.00 0.00 LIG
17466ATOM 6963 H22 LIG 1 -7.448 1.884 -4.416 1.00 0.00 LIG
17467ATOM 6964 H23 LIG 1 -9.080 1.822 -5.025 1.00 0.00 LIG
17468ATOM 6965 H24 LIG 1 -0.807 -7.380 -3.421 1.00 0.00 LIG
17469ATOM 6966 H25 LIG 1 -1.160 -9.031 -3.902 1.00 0.00 LIG
17470ATOM 6967 H26 LIG 1 -8.178 3.630 -6.176 1.00 0.00 LIG
17471ATOM 6968 H27 LIG 1 -8.085 2.326 -7.356 1.00 0.00 LIG
17472ATOM 6969 H28 LIG 1 -1.629 -9.605 -1.511 1.00 0.00 LIG
17473ATOM 6970 H29 LIG 1 -1.110 -7.980 -1.049 1.00 0.00 LIG
17474ATOM 6971 H30 LIG 1 -5.956 3.584 -7.315 1.00 0.00 LIG
17475ATOM 6972 H31 LIG 1 -5.683 1.943 -6.731 1.00 0.00 LIG
17476ATOM 6973 H32 LIG 1 1.097 -8.346 -1.984 1.00 0.00 LIG
17477ATOM 6974 H33 LIG 1 0.626 -9.958 -2.566 1.00 0.00 LIG
17478ATOM 6975 H34 LIG 1 0.711 -9.629 -0.825 1.00 0.00 LIG
17479ATOM 6976 H35 LIG 1 -5.763 4.896 -4.019 1.00 0.00 LIG
17480TER
17481REMARK Energy: -58.5116
17482REMARK SimpleFitness: -58.5116
17483REMARK FullFitness: -1956.6635
17484REMARK InterFull: -40.8781
17485REMARK IntraFull: -31.8695
17486REMARK solvFull: -2222.88
17487REMARK surfFull: 338.964
17488REMARK extraFull: 0.0
17489REMARK deltaGcompsolvpol: -2222.88
17490REMARK deltaGcompsolvnonpol: 338.964
17491REMARK deltaGprotsolvpol: -2238.93
17492REMARK deltaGprotsolvnonpol: 342.183
17493REMARK deltaGligsolvpol: -5.27514
17494REMARK deltaGligsolvnonpol: 7.69281
17495REMARK deltaGvdw: -40.8781
17496REMARK deltaGelec: 0.0
17497REMARK deltaG: -7.5842266
17498REMARK Cluster: 36
17499REMARK ClusterRank: 3
17500ATOM 6921 O LIG 1 -9.642 5.613 -4.107 1.00 0.00 LIG
17501ATOM 6922 O1 LIG 1 -7.855 6.214 -2.855 1.00 0.00 LIG
17502ATOM 6923 C LIG 1 -7.034 -5.207 -4.375 1.00 0.00 LIG
17503ATOM 6924 C1 LIG 1 -7.763 -3.902 -4.132 1.00 0.00 LIG
17504ATOM 6925 C2 LIG 1 -5.940 -5.451 -3.358 1.00 0.00 LIG
17505ATOM 6926 C3 LIG 1 -6.939 -2.704 -4.532 1.00 0.00 LIG
17506ATOM 6927 C4 LIG 1 -4.574 -5.087 -3.909 1.00 0.00 LIG
17507ATOM 6928 C5 LIG 1 -7.799 -1.469 -4.551 1.00 0.00 LIG
17508ATOM 6929 C6 LIG 1 -3.471 -5.477 -2.950 1.00 0.00 LIG
17509ATOM 6930 C7 LIG 1 -6.973 -0.263 -4.941 1.00 0.00 LIG
17510ATOM 6931 C8 LIG 1 -3.374 -6.982 -2.851 1.00 0.00 LIG
17511ATOM 6932 C9 LIG 1 -7.923 0.892 -5.118 1.00 0.00 LIG
17512ATOM 6933 C10 LIG 1 -1.968 -7.421 -2.534 1.00 0.00 LIG
17513ATOM 6934 C11 LIG 1 -7.228 2.226 -5.230 1.00 0.00 LIG
17514ATOM 6935 C12 LIG 1 -1.986 -8.921 -2.354 1.00 0.00 LIG
17515ATOM 6936 C13 LIG 1 -8.235 3.280 -4.819 1.00 0.00 LIG
17516ATOM 6937 C14 LIG 1 -0.616 -9.565 -2.265 1.00 0.00 LIG
17517ATOM 6938 C15 LIG 1 -7.563 4.626 -4.650 1.00 0.00 LIG
17518ATOM 6939 C16 LIG 1 0.444 -8.686 -1.651 1.00 0.00 LIG
17519ATOM 6940 C17 LIG 1 -8.349 5.509 -3.720 1.00 0.00 LIG
17520ATOM 6941 H LIG 1 -6.633 -5.241 -5.392 1.00 0.00 LIG
17521ATOM 6942 H1 LIG 1 -7.767 -6.014 -4.285 1.00 0.00 LIG
17522ATOM 6943 H2 LIG 1 -8.059 -3.819 -3.083 1.00 0.00 LIG
17523ATOM 6944 H3 LIG 1 -8.674 -3.907 -4.733 1.00 0.00 LIG
17524ATOM 6945 H4 LIG 1 -5.960 -6.513 -3.104 1.00 0.00 LIG
17525ATOM 6946 H5 LIG 1 -6.136 -4.893 -2.439 1.00 0.00 LIG
17526ATOM 6947 H6 LIG 1 -6.544 -2.873 -5.533 1.00 0.00 LIG
17527ATOM 6948 H7 LIG 1 -6.100 -2.560 -3.847 1.00 0.00 LIG
17528ATOM 6949 H8 LIG 1 -4.518 -4.012 -4.093 1.00 0.00 LIG
17529ATOM 6950 H9 LIG 1 -4.418 -5.586 -4.870 1.00 0.00 LIG
17530ATOM 6951 H10 LIG 1 -8.250 -1.311 -3.568 1.00 0.00 LIG
17531ATOM 6952 H11 LIG 1 -8.614 -1.605 -5.266 1.00 0.00 LIG
17532ATOM 6953 H12 LIG 1 -3.649 -5.047 -1.961 1.00 0.00 LIG
17533ATOM 6954 H13 LIG 1 -2.529 -5.070 -3.317 1.00 0.00 LIG
17534ATOM 6955 H14 LIG 1 -6.427 -0.448 -5.865 1.00 0.00 LIG
17535ATOM 6956 H15 LIG 1 -6.242 -0.045 -4.158 1.00 0.00 LIG
17536ATOM 6957 H16 LIG 1 -3.663 -7.432 -3.801 1.00 0.00 LIG
17537ATOM 6958 H17 LIG 1 -4.065 -7.354 -2.089 1.00 0.00 LIG
17538ATOM 6959 H18 LIG 1 -8.575 0.913 -4.242 1.00 0.00 LIG
17539ATOM 6960 H19 LIG 1 -8.560 0.729 -5.991 1.00 0.00 LIG
17540ATOM 6961 H20 LIG 1 -1.621 -6.919 -1.627 1.00 0.00 LIG
17541ATOM 6962 H21 LIG 1 -1.303 -7.144 -3.356 1.00 0.00 LIG
17542ATOM 6963 H22 LIG 1 -6.869 2.397 -6.249 1.00 0.00 LIG
17543ATOM 6964 H23 LIG 1 -6.365 2.256 -4.561 1.00 0.00 LIG
17544ATOM 6965 H24 LIG 1 -2.524 -9.376 -3.189 1.00 0.00 LIG
17545ATOM 6966 H25 LIG 1 -2.560 -9.163 -1.459 1.00 0.00 LIG
17546ATOM 6967 H26 LIG 1 -8.705 2.974 -3.879 1.00 0.00 LIG
17547ATOM 6968 H27 LIG 1 -9.035 3.344 -5.563 1.00 0.00 LIG
17548ATOM 6969 H28 LIG 1 -0.305 -9.867 -3.261 1.00 0.00 LIG
17549ATOM 6970 H29 LIG 1 -0.692 -10.491 -1.694 1.00 0.00 LIG
17550ATOM 6971 H30 LIG 1 -7.442 5.122 -5.614 1.00 0.00 LIG
17551ATOM 6972 H31 LIG 1 -6.572 4.493 -4.210 1.00 0.00 LIG
17552ATOM 6973 H32 LIG 1 0.120 -8.296 -0.685 1.00 0.00 LIG
17553ATOM 6974 H33 LIG 1 0.686 -7.849 -2.308 1.00 0.00 LIG
17554ATOM 6975 H34 LIG 1 1.360 -9.263 -1.506 1.00 0.00 LIG
17555ATOM 6976 H35 LIG 1 -10.101 6.278 -3.551 1.00 0.00 LIG
17556TER
17557REMARK Energy: -53.4206
17558REMARK SimpleFitness: -53.4206
17559REMARK FullFitness: -1953.3705
17560REMARK InterFull: -34.9406
17561REMARK IntraFull: -32.8638
17562REMARK solvFull: -2224.79
17563REMARK surfFull: 339.224
17564REMARK extraFull: 0.0
17565REMARK deltaGcompsolvpol: -2224.79
17566REMARK deltaGcompsolvnonpol: 339.224
17567REMARK deltaGprotsolvpol: -2238.93
17568REMARK deltaGprotsolvnonpol: 342.183
17569REMARK deltaGligsolvpol: -5.31384
17570REMARK deltaGligsolvnonpol: 8.06273
17571REMARK deltaGvdw: -34.9406
17572REMARK deltaGelec: 0.0
17573REMARK deltaG: -7.1474695
17574REMARK Cluster: 36
17575REMARK ClusterRank: 4
17576ATOM 6921 O LIG 1 -4.631 2.188 -4.651 1.00 0.00 LIG
17577ATOM 6922 O1 LIG 1 -5.407 4.314 -4.571 1.00 0.00 LIG
17578ATOM 6923 C LIG 1 -5.550 -3.904 -2.493 1.00 0.00 LIG
17579ATOM 6924 C1 LIG 1 -5.509 -3.707 -3.988 1.00 0.00 LIG
17580ATOM 6925 C2 LIG 1 -4.152 -4.053 -1.907 1.00 0.00 LIG
17581ATOM 6926 C3 LIG 1 -6.846 -3.228 -4.504 1.00 0.00 LIG
17582ATOM 6927 C4 LIG 1 -3.329 -5.163 -2.536 1.00 0.00 LIG
17583ATOM 6928 C5 LIG 1 -6.895 -1.714 -4.542 1.00 0.00 LIG
17584ATOM 6929 C6 LIG 1 -3.999 -6.507 -2.352 1.00 0.00 LIG
17585ATOM 6930 C7 LIG 1 -8.141 -1.295 -5.281 1.00 0.00 LIG
17586ATOM 6931 C8 LIG 1 -3.275 -7.580 -3.109 1.00 0.00 LIG
17587ATOM 6932 C9 LIG 1 -8.021 0.063 -5.949 1.00 0.00 LIG
17588ATOM 6933 C10 LIG 1 -2.120 -8.105 -2.313 1.00 0.00 LIG
17589ATOM 6934 C11 LIG 1 -7.803 1.184 -4.969 1.00 0.00 LIG
17590ATOM 6935 C12 LIG 1 -1.394 -9.095 -3.179 1.00 0.00 LIG
17591ATOM 6936 C13 LIG 1 -7.717 2.526 -5.670 1.00 0.00 LIG
17592ATOM 6937 C14 LIG 1 -0.339 -9.848 -2.401 1.00 0.00 LIG
17593ATOM 6938 C15 LIG 1 -6.318 2.785 -6.207 1.00 0.00 LIG
17594ATOM 6939 C16 LIG 1 0.657 -8.903 -1.786 1.00 0.00 LIG
17595ATOM 6940 C17 LIG 1 -5.392 3.214 -5.101 1.00 0.00 LIG
17596ATOM 6941 H LIG 1 -6.169 -4.773 -2.259 1.00 0.00 LIG
17597ATOM 6942 H1 LIG 1 -6.047 -3.053 -2.032 1.00 0.00 LIG
17598ATOM 6943 H2 LIG 1 -5.266 -4.658 -4.470 1.00 0.00 LIG
17599ATOM 6944 H3 LIG 1 -4.724 -2.992 -4.245 1.00 0.00 LIG
17600ATOM 6945 H4 LIG 1 -4.238 -4.235 -0.833 1.00 0.00 LIG
17601ATOM 6946 H5 LIG 1 -3.615 -3.108 -2.031 1.00 0.00 LIG
17602ATOM 6947 H6 LIG 1 -7.666 -3.626 -3.899 1.00 0.00 LIG
17603ATOM 6948 H7 LIG 1 -6.976 -3.604 -5.523 1.00 0.00 LIG
17604ATOM 6949 H8 LIG 1 -2.342 -5.180 -2.067 1.00 0.00 LIG
17605ATOM 6950 H9 LIG 1 -3.165 -4.970 -3.599 1.00 0.00 LIG
17606ATOM 6951 H10 LIG 1 -6.014 -1.323 -5.053 1.00 0.00 LIG
17607ATOM 6952 H11 LIG 1 -6.896 -1.302 -3.531 1.00 0.00 LIG
17608ATOM 6953 H12 LIG 1 -5.023 -6.481 -2.729 1.00 0.00 LIG
17609ATOM 6954 H13 LIG 1 -4.035 -6.761 -1.290 1.00 0.00 LIG
17610ATOM 6955 H14 LIG 1 -8.986 -1.312 -4.589 1.00 0.00 LIG
17611ATOM 6956 H15 LIG 1 -8.350 -2.031 -6.062 1.00 0.00 LIG
17612ATOM 6957 H16 LIG 1 -2.942 -7.208 -4.082 1.00 0.00 LIG
17613ATOM 6958 H17 LIG 1 -3.961 -8.412 -3.278 1.00 0.00 LIG
17614ATOM 6959 H18 LIG 1 -8.923 0.261 -6.534 1.00 0.00 LIG
17615ATOM 6960 H19 LIG 1 -7.192 0.050 -6.643 1.00 0.00 LIG
17616ATOM 6961 H20 LIG 1 -2.500 -8.606 -1.424 1.00 0.00 LIG
17617ATOM 6962 H21 LIG 1 -1.466 -7.287 -2.003 1.00 0.00 LIG
17618ATOM 6963 H22 LIG 1 -6.887 1.000 -4.409 1.00 0.00 LIG
17619ATOM 6964 H23 LIG 1 -8.628 1.202 -4.255 1.00 0.00 LIG
17620ATOM 6965 H24 LIG 1 -0.944 -8.550 -4.011 1.00 0.00 LIG
17621ATOM 6966 H25 LIG 1 -2.102 -9.808 -3.607 1.00 0.00 LIG
17622ATOM 6967 H26 LIG 1 -7.997 3.314 -4.964 1.00 0.00 LIG
17623ATOM 6968 H27 LIG 1 -8.437 2.550 -6.492 1.00 0.00 LIG
17624ATOM 6969 H28 LIG 1 0.178 -10.538 -3.072 1.00 0.00 LIG
17625ATOM 6970 H29 LIG 1 -0.803 -10.447 -1.621 1.00 0.00 LIG
17626ATOM 6971 H30 LIG 1 -6.340 3.603 -6.932 1.00 0.00 LIG
17627ATOM 6972 H31 LIG 1 -5.911 1.913 -6.725 1.00 0.00 LIG
17628ATOM 6973 H32 LIG 1 0.258 -8.441 -0.879 1.00 0.00 LIG
17629ATOM 6974 H33 LIG 1 0.910 -8.110 -2.493 1.00 0.00 LIG
17630ATOM 6975 H34 LIG 1 1.568 -9.445 -1.527 1.00 0.00 LIG
17631ATOM 6976 H35 LIG 1 -4.104 2.480 -3.877 1.00 0.00 LIG
17632TER
17633REMARK Energy: -49.9707
17634REMARK SimpleFitness: -49.9707
17635REMARK FullFitness: -1949.6489
17636REMARK InterFull: -35.7778
17637REMARK IntraFull: -27.8039
17638REMARK solvFull: -2225.36
17639REMARK surfFull: 339.293
17640REMARK extraFull: 0.0
17641REMARK deltaGcompsolvpol: -2225.36
17642REMARK deltaGcompsolvnonpol: 339.293
17643REMARK deltaGprotsolvpol: -2238.93
17644REMARK deltaGprotsolvnonpol: 342.183
17645REMARK deltaGligsolvpol: -5.27051
17646REMARK deltaGligsolvnonpol: 8.45453
17647REMARK deltaGvdw: -35.7778
17648REMARK deltaGelec: 0.0
17649REMARK deltaG: -7.2947454
17650REMARK Cluster: 36
17651REMARK ClusterRank: 5
17652ATOM 6921 O LIG 1 -8.958 4.478 -6.278 1.00 0.00 LIG
17653ATOM 6922 O1 LIG 1 -7.618 4.289 -4.463 1.00 0.00 LIG
17654ATOM 6923 C LIG 1 -5.280 -4.956 -4.731 1.00 0.00 LIG
17655ATOM 6924 C1 LIG 1 -6.730 -4.743 -4.331 1.00 0.00 LIG
17656ATOM 6925 C2 LIG 1 -4.265 -3.971 -4.145 1.00 0.00 LIG
17657ATOM 6926 C3 LIG 1 -7.307 -3.474 -4.921 1.00 0.00 LIG
17658ATOM 6927 C4 LIG 1 -4.136 -3.884 -2.636 1.00 0.00 LIG
17659ATOM 6928 C5 LIG 1 -7.464 -2.448 -3.827 1.00 0.00 LIG
17660ATOM 6929 C6 LIG 1 -4.193 -5.211 -1.935 1.00 0.00 LIG
17661ATOM 6930 C7 LIG 1 -8.023 -1.155 -4.362 1.00 0.00 LIG
17662ATOM 6931 C8 LIG 1 -3.121 -6.186 -2.347 1.00 0.00 LIG
17663ATOM 6932 C9 LIG 1 -6.912 -0.273 -4.879 1.00 0.00 LIG
17664ATOM 6933 C10 LIG 1 -3.551 -7.530 -1.810 1.00 0.00 LIG
17665ATOM 6934 C11 LIG 1 -7.511 0.989 -5.449 1.00 0.00 LIG
17666ATOM 6935 C12 LIG 1 -2.678 -8.694 -2.210 1.00 0.00 LIG
17667ATOM 6936 C13 LIG 1 -6.421 1.992 -5.763 1.00 0.00 LIG
17668ATOM 6937 C14 LIG 1 -1.212 -8.525 -1.887 1.00 0.00 LIG
17669ATOM 6938 C15 LIG 1 -7.008 3.166 -6.521 1.00 0.00 LIG
17670ATOM 6939 C16 LIG 1 -0.501 -8.012 -3.100 1.00 0.00 LIG
17671ATOM 6940 C17 LIG 1 -7.882 3.994 -5.618 1.00 0.00 LIG
17672ATOM 6941 H LIG 1 -5.214 -4.900 -5.821 1.00 0.00 LIG
17673ATOM 6942 H1 LIG 1 -4.996 -5.976 -4.468 1.00 0.00 LIG
17674ATOM 6943 H2 LIG 1 -6.844 -4.750 -3.244 1.00 0.00 LIG
17675ATOM 6944 H3 LIG 1 -7.304 -5.589 -4.718 1.00 0.00 LIG
17676ATOM 6945 H4 LIG 1 -4.492 -2.961 -4.478 1.00 0.00 LIG
17677ATOM 6946 H5 LIG 1 -3.288 -4.227 -4.560 1.00 0.00 LIG
17678ATOM 6947 H6 LIG 1 -8.296 -3.688 -5.336 1.00 0.00 LIG
17679ATOM 6948 H7 LIG 1 -6.688 -3.098 -5.737 1.00 0.00 LIG
17680ATOM 6949 H8 LIG 1 -4.948 -3.267 -2.247 1.00 0.00 LIG
17681ATOM 6950 H9 LIG 1 -3.202 -3.375 -2.385 1.00 0.00 LIG
17682ATOM 6951 H10 LIG 1 -6.512 -2.262 -3.329 1.00 0.00 LIG
17683ATOM 6952 H11 LIG 1 -8.149 -2.861 -3.086 1.00 0.00 LIG
17684ATOM 6953 H12 LIG 1 -5.165 -5.658 -2.136 1.00 0.00 LIG
17685ATOM 6954 H13 LIG 1 -4.136 -5.049 -0.856 1.00 0.00 LIG
17686ATOM 6955 H14 LIG 1 -8.543 -0.628 -3.558 1.00 0.00 LIG
17687ATOM 6956 H15 LIG 1 -8.749 -1.355 -5.153 1.00 0.00 LIG
17688ATOM 6957 H16 LIG 1 -2.162 -5.874 -1.926 1.00 0.00 LIG
17689ATOM 6958 H17 LIG 1 -3.013 -6.247 -3.432 1.00 0.00 LIG
17690ATOM 6959 H18 LIG 1 -6.339 -0.792 -5.648 1.00 0.00 LIG
17691ATOM 6960 H19 LIG 1 -6.223 -0.031 -4.066 1.00 0.00 LIG
17692ATOM 6961 H20 LIG 1 -4.566 -7.743 -2.156 1.00 0.00 LIG
17693ATOM 6962 H21 LIG 1 -3.608 -7.471 -0.724 1.00 0.00 LIG
17694ATOM 6963 H22 LIG 1 -8.217 1.416 -4.732 1.00 0.00 LIG
17695ATOM 6964 H23 LIG 1 -8.074 0.747 -6.355 1.00 0.00 LIG
17696ATOM 6965 H24 LIG 1 -2.814 -8.914 -3.272 1.00 0.00 LIG
17697ATOM 6966 H25 LIG 1 -3.041 -9.555 -1.648 1.00 0.00 LIG
17698ATOM 6967 H26 LIG 1 -5.655 1.514 -6.377 1.00 0.00 LIG
17699ATOM 6968 H27 LIG 1 -5.939 2.316 -4.836 1.00 0.00 LIG
17700ATOM 6969 H28 LIG 1 -0.793 -9.503 -1.635 1.00 0.00 LIG
17701ATOM 6970 H29 LIG 1 -1.056 -7.861 -1.033 1.00 0.00 LIG
17702ATOM 6971 H30 LIG 1 -7.591 2.793 -7.369 1.00 0.00 LIG
17703ATOM 6972 H31 LIG 1 -6.214 3.810 -6.905 1.00 0.00 LIG
17704ATOM 6973 H32 LIG 1 -0.730 -6.966 -3.272 1.00 0.00 LIG
17705ATOM 6974 H33 LIG 1 -0.843 -8.558 -3.980 1.00 0.00 LIG
17706ATOM 6975 H34 LIG 1 0.580 -8.119 -2.989 1.00 0.00 LIG
17707ATOM 6976 H35 LIG 1 -9.478 5.054 -5.680 1.00 0.00 LIG
17708TER
17709REMARK Energy: -50.3255
17710REMARK SimpleFitness: -50.3255
17711REMARK FullFitness: -1949.4971
17712REMARK InterFull: -35.1289
17713REMARK IntraFull: -28.9063
17714REMARK solvFull: -2224.68
17715REMARK surfFull: 339.218
17716REMARK extraFull: 0.0
17717REMARK deltaGcompsolvpol: -2224.68
17718REMARK deltaGcompsolvnonpol: 339.218
17719REMARK deltaGprotsolvpol: -2238.93
17720REMARK deltaGprotsolvnonpol: 342.183
17721REMARK deltaGligsolvpol: -5.10596
17722REMARK deltaGligsolvnonpol: 8.01761
17723REMARK deltaGvdw: -35.1289
17724REMARK deltaGelec: 0.0
17725REMARK deltaG: -7.1675663
17726REMARK Cluster: 36
17727REMARK ClusterRank: 6
17728ATOM 6921 O LIG 1 -4.940 4.311 -4.421 1.00 0.00 LIG
17729ATOM 6922 O1 LIG 1 -4.885 2.113 -4.929 1.00 0.00 LIG
17730ATOM 6923 C LIG 1 -5.433 -3.314 -3.680 1.00 0.00 LIG
17731ATOM 6924 C1 LIG 1 -6.535 -3.773 -4.626 1.00 0.00 LIG
17732ATOM 6925 C2 LIG 1 -5.034 -4.443 -2.769 1.00 0.00 LIG
17733ATOM 6926 C3 LIG 1 -7.907 -3.294 -4.212 1.00 0.00 LIG
17734ATOM 6927 C4 LIG 1 -4.050 -5.329 -3.493 1.00 0.00 LIG
17735ATOM 6928 C5 LIG 1 -8.047 -1.785 -4.085 1.00 0.00 LIG
17736ATOM 6929 C6 LIG 1 -3.786 -6.542 -2.649 1.00 0.00 LIG
17737ATOM 6930 C7 LIG 1 -7.713 -1.010 -5.339 1.00 0.00 LIG
17738ATOM 6931 C8 LIG 1 -2.627 -7.301 -3.232 1.00 0.00 LIG
17739ATOM 6932 C9 LIG 1 -7.685 0.445 -4.952 1.00 0.00 LIG
17740ATOM 6933 C10 LIG 1 -2.419 -8.521 -2.379 1.00 0.00 LIG
17741ATOM 6934 C11 LIG 1 -7.788 1.361 -6.146 1.00 0.00 LIG
17742ATOM 6935 C12 LIG 1 -1.189 -9.300 -2.789 1.00 0.00 LIG
17743ATOM 6936 C13 LIG 1 -7.823 2.801 -5.672 1.00 0.00 LIG
17744ATOM 6937 C14 LIG 1 0.105 -8.553 -2.557 1.00 0.00 LIG
17745ATOM 6938 C15 LIG 1 -6.536 3.539 -5.997 1.00 0.00 LIG
17746ATOM 6939 C16 LIG 1 0.303 -8.239 -1.112 1.00 0.00 LIG
17747ATOM 6940 C17 LIG 1 -5.409 3.208 -5.050 1.00 0.00 LIG
17748ATOM 6941 H LIG 1 -5.738 -2.466 -3.070 1.00 0.00 LIG
17749ATOM 6942 H1 LIG 1 -4.557 -3.001 -4.251 1.00 0.00 LIG
17750ATOM 6943 H2 LIG 1 -6.551 -4.864 -4.691 1.00 0.00 LIG
17751ATOM 6944 H3 LIG 1 -6.347 -3.417 -5.636 1.00 0.00 LIG
17752ATOM 6945 H4 LIG 1 -5.914 -5.012 -2.459 1.00 0.00 LIG
17753ATOM 6946 H5 LIG 1 -4.557 -4.044 -1.870 1.00 0.00 LIG
17754ATOM 6947 H6 LIG 1 -8.167 -3.752 -3.255 1.00 0.00 LIG
17755ATOM 6948 H7 LIG 1 -8.624 -3.656 -4.951 1.00 0.00 LIG
17756ATOM 6949 H8 LIG 1 -3.121 -4.780 -3.667 1.00 0.00 LIG
17757ATOM 6950 H9 LIG 1 -4.435 -5.639 -4.468 1.00 0.00 LIG
17758ATOM 6951 H10 LIG 1 -7.433 -1.415 -3.265 1.00 0.00 LIG
17759ATOM 6952 H11 LIG 1 -9.077 -1.550 -3.809 1.00 0.00 LIG
17760ATOM 6953 H12 LIG 1 -4.677 -7.175 -2.613 1.00 0.00 LIG
17761ATOM 6954 H13 LIG 1 -3.552 -6.241 -1.624 1.00 0.00 LIG
17762ATOM 6955 H14 LIG 1 -8.462 -1.195 -6.111 1.00 0.00 LIG
17763ATOM 6956 H15 LIG 1 -6.736 -1.288 -5.738 1.00 0.00 LIG
17764ATOM 6957 H16 LIG 1 -1.744 -6.662 -3.218 1.00 0.00 LIG
17765ATOM 6958 H17 LIG 1 -2.824 -7.584 -4.269 1.00 0.00 LIG
17766ATOM 6959 H18 LIG 1 -6.762 0.641 -4.404 1.00 0.00 LIG
17767ATOM 6960 H19 LIG 1 -8.504 0.662 -4.264 1.00 0.00 LIG
17768ATOM 6961 H20 LIG 1 -3.301 -9.157 -2.455 1.00 0.00 LIG
17769ATOM 6962 H21 LIG 1 -2.353 -8.208 -1.341 1.00 0.00 LIG
17770ATOM 6963 H22 LIG 1 -8.711 1.131 -6.685 1.00 0.00 LIG
17771ATOM 6964 H23 LIG 1 -6.953 1.201 -6.829 1.00 0.00 LIG
17772ATOM 6965 H24 LIG 1 -1.273 -9.581 -3.842 1.00 0.00 LIG
17773ATOM 6966 H25 LIG 1 -1.141 -10.219 -2.206 1.00 0.00 LIG
17774ATOM 6967 H26 LIG 1 -8.043 2.850 -4.602 1.00 0.00 LIG
17775ATOM 6968 H27 LIG 1 -8.637 3.309 -6.197 1.00 0.00 LIG
17776ATOM 6969 H28 LIG 1 0.158 -7.646 -3.162 1.00 0.00 LIG
17777ATOM 6970 H29 LIG 1 0.935 -9.196 -2.855 1.00 0.00 LIG
17778ATOM 6971 H30 LIG 1 -6.745 4.610 -5.936 1.00 0.00 LIG
17779ATOM 6972 H31 LIG 1 -6.201 3.334 -7.017 1.00 0.00 LIG
17780ATOM 6973 H32 LIG 1 0.184 -9.153 -0.529 1.00 0.00 LIG
17781ATOM 6974 H33 LIG 1 -0.407 -7.489 -0.759 1.00 0.00 LIG
17782ATOM 6975 H34 LIG 1 1.309 -7.862 -0.939 1.00 0.00 LIG
17783ATOM 6976 H35 LIG 1 -4.180 4.062 -3.854 1.00 0.00 LIG
17784TER
17785REMARK Energy: -45.6859
17786REMARK SimpleFitness: -45.6859
17787REMARK FullFitness: -1943.5369
17788REMARK InterFull: -36.4123
17789REMARK IntraFull: -23.1757
17790REMARK solvFull: -2223.19
17791REMARK surfFull: 339.241
17792REMARK extraFull: 0.0
17793REMARK deltaGcompsolvpol: -2223.19
17794REMARK deltaGcompsolvnonpol: 339.241
17795REMARK deltaGprotsolvpol: -2238.93
17796REMARK deltaGprotsolvnonpol: 342.183
17797REMARK deltaGligsolvpol: -5.32147
17798REMARK deltaGligsolvnonpol: 8.46927
17799REMARK deltaGvdw: -36.4123
17800REMARK deltaGelec: 0.0
17801REMARK deltaG: -7.2251496
17802REMARK Cluster: 36
17803REMARK ClusterRank: 7
17804ATOM 6921 O LIG 1 -7.151 2.950 -7.480 1.00 0.00 LIG
17805ATOM 6922 O1 LIG 1 -5.473 3.395 -6.017 1.00 0.00 LIG
17806ATOM 6923 C LIG 1 -6.565 -4.976 -3.090 1.00 0.00 LIG
17807ATOM 6924 C1 LIG 1 -7.614 -4.344 -3.959 1.00 0.00 LIG
17808ATOM 6925 C2 LIG 1 -5.666 -3.903 -2.500 1.00 0.00 LIG
17809ATOM 6926 C3 LIG 1 -6.987 -4.066 -5.298 1.00 0.00 LIG
17810ATOM 6927 C4 LIG 1 -4.375 -4.424 -1.898 1.00 0.00 LIG
17811ATOM 6928 C5 LIG 1 -7.820 -3.126 -6.128 1.00 0.00 LIG
17812ATOM 6929 C6 LIG 1 -3.348 -4.793 -2.957 1.00 0.00 LIG
17813ATOM 6930 C7 LIG 1 -7.997 -1.695 -5.610 1.00 0.00 LIG
17814ATOM 6931 C8 LIG 1 -3.279 -6.276 -3.282 1.00 0.00 LIG
17815ATOM 6932 C9 LIG 1 -6.874 -1.087 -4.779 1.00 0.00 LIG
17816ATOM 6933 C10 LIG 1 -2.837 -7.084 -2.081 1.00 0.00 LIG
17817ATOM 6934 C11 LIG 1 -6.632 0.386 -5.070 1.00 0.00 LIG
17818ATOM 6935 C12 LIG 1 -2.611 -8.526 -2.471 1.00 0.00 LIG
17819ATOM 6936 C13 LIG 1 -7.902 1.218 -5.151 1.00 0.00 LIG
17820ATOM 6937 C14 LIG 1 -1.242 -8.751 -3.074 1.00 0.00 LIG
17821ATOM 6938 C15 LIG 1 -7.616 2.711 -5.170 1.00 0.00 LIG
17822ATOM 6939 C16 LIG 1 -0.163 -8.719 -2.012 1.00 0.00 LIG
17823ATOM 6940 C17 LIG 1 -6.634 3.086 -6.236 1.00 0.00 LIG
17824ATOM 6941 H LIG 1 -6.005 -5.702 -3.677 1.00 0.00 LIG
17825ATOM 6942 H1 LIG 1 -7.076 -5.509 -2.292 1.00 0.00 LIG
17826ATOM 6943 H2 LIG 1 -7.999 -3.439 -3.483 1.00 0.00 LIG
17827ATOM 6944 H3 LIG 1 -8.446 -5.037 -4.104 1.00 0.00 LIG
17828ATOM 6945 H4 LIG 1 -6.239 -3.395 -1.723 1.00 0.00 LIG
17829ATOM 6946 H5 LIG 1 -5.415 -3.144 -3.243 1.00 0.00 LIG
17830ATOM 6947 H6 LIG 1 -6.888 -5.013 -5.834 1.00 0.00 LIG
17831ATOM 6948 H7 LIG 1 -5.975 -3.682 -5.188 1.00 0.00 LIG
17832ATOM 6949 H8 LIG 1 -4.571 -5.241 -1.210 1.00 0.00 LIG
17833ATOM 6950 H9 LIG 1 -3.949 -3.614 -1.300 1.00 0.00 LIG
17834ATOM 6951 H10 LIG 1 -8.805 -3.572 -6.277 1.00 0.00 LIG
17835ATOM 6952 H11 LIG 1 -7.370 -3.099 -7.119 1.00 0.00 LIG
17836ATOM 6953 H12 LIG 1 -2.363 -4.492 -2.592 1.00 0.00 LIG
17837ATOM 6954 H13 LIG 1 -3.540 -4.227 -3.872 1.00 0.00 LIG
17838ATOM 6955 H14 LIG 1 -8.902 -1.660 -4.999 1.00 0.00 LIG
17839ATOM 6956 H15 LIG 1 -8.193 -1.076 -6.487 1.00 0.00 LIG
17840ATOM 6957 H16 LIG 1 -2.570 -6.419 -4.100 1.00 0.00 LIG
17841ATOM 6958 H17 LIG 1 -4.241 -6.648 -3.633 1.00 0.00 LIG
17842ATOM 6959 H18 LIG 1 -5.933 -1.611 -4.930 1.00 0.00 LIG
17843ATOM 6960 H19 LIG 1 -7.128 -1.200 -3.721 1.00 0.00 LIG
17844ATOM 6961 H20 LIG 1 -3.615 -7.060 -1.315 1.00 0.00 LIG
17845ATOM 6962 H21 LIG 1 -1.937 -6.643 -1.651 1.00 0.00 LIG
17846ATOM 6963 H22 LIG 1 -6.089 0.475 -6.009 1.00 0.00 LIG
17847ATOM 6964 H23 LIG 1 -5.972 0.793 -4.300 1.00 0.00 LIG
17848ATOM 6965 H24 LIG 1 -3.378 -8.819 -3.191 1.00 0.00 LIG
17849ATOM 6966 H25 LIG 1 -2.719 -9.166 -1.592 1.00 0.00 LIG
17850ATOM 6967 H26 LIG 1 -8.529 0.996 -4.285 1.00 0.00 LIG
17851ATOM 6968 H27 LIG 1 -8.469 0.957 -6.047 1.00 0.00 LIG
17852ATOM 6969 H28 LIG 1 -1.029 -8.006 -3.845 1.00 0.00 LIG
17853ATOM 6970 H29 LIG 1 -1.228 -9.734 -3.552 1.00 0.00 LIG
17854ATOM 6971 H30 LIG 1 -7.189 3.025 -4.217 1.00 0.00 LIG
17855ATOM 6972 H31 LIG 1 -8.537 3.284 -5.311 1.00 0.00 LIG
17856ATOM 6973 H32 LIG 1 -0.363 -9.470 -1.246 1.00 0.00 LIG
17857ATOM 6974 H33 LIG 1 -0.106 -7.743 -1.527 1.00 0.00 LIG
17858ATOM 6975 H34 LIG 1 0.812 -8.935 -2.457 1.00 0.00 LIG
17859ATOM 6976 H35 LIG 1 -6.464 3.152 -8.146 1.00 0.00 LIG
17860TER
17861REMARK Energy: -56.5232
17862REMARK SimpleFitness: -56.5232
17863REMARK FullFitness: -1958.367
17864REMARK InterFull: -43.4483
17865REMARK IntraFull: -27.3128
17866REMARK solvFull: -2227.96
17867REMARK surfFull: 340.354
17868REMARK extraFull: 0.0
17869REMARK deltaGcompsolvpol: -2227.96
17870REMARK deltaGcompsolvnonpol: 340.354
17871REMARK deltaGprotsolvpol: -2238.93
17872REMARK deltaGprotsolvnonpol: 342.183
17873REMARK deltaGligsolvpol: -5.15769
17874REMARK deltaGligsolvnonpol: 7.8572
17875REMARK deltaGvdw: -43.4483
17876REMARK deltaGelec: 0.0
17877REMARK deltaG: -8.029511
17878REMARK Cluster: 37
17879REMARK ClusterRank: 0
17880ATOM 6921 O LIG 1 -3.703 4.609 -3.600 1.00 0.00 LIG
17881ATOM 6922 O1 LIG 1 -4.254 2.577 -4.384 1.00 0.00 LIG
17882ATOM 6923 C LIG 1 -3.557 -5.775 -4.001 1.00 0.00 LIG
17883ATOM 6924 C1 LIG 1 -4.685 -5.035 -3.306 1.00 0.00 LIG
17884ATOM 6925 C2 LIG 1 -2.975 -6.901 -3.164 1.00 0.00 LIG
17885ATOM 6926 C3 LIG 1 -4.300 -4.411 -1.974 1.00 0.00 LIG
17886ATOM 6927 C4 LIG 1 -2.042 -7.742 -4.015 1.00 0.00 LIG
17887ATOM 6928 C5 LIG 1 -3.184 -3.383 -2.048 1.00 0.00 LIG
17888ATOM 6929 C6 LIG 1 -1.542 -8.947 -3.253 1.00 0.00 LIG
17889ATOM 6930 C7 LIG 1 -3.549 -2.169 -2.885 1.00 0.00 LIG
17890ATOM 6931 C8 LIG 1 -0.346 -8.587 -2.394 1.00 0.00 LIG
17891ATOM 6932 C9 LIG 1 -2.648 -1.024 -2.471 1.00 0.00 LIG
17892ATOM 6933 C10 LIG 1 0.136 -9.821 -1.667 1.00 0.00 LIG
17893ATOM 6934 C11 LIG 1 -3.017 0.294 -3.115 1.00 0.00 LIG
17894ATOM 6935 C12 LIG 1 1.176 -10.626 -2.411 1.00 0.00 LIG
17895ATOM 6936 C13 LIG 1 -2.172 1.369 -2.451 1.00 0.00 LIG
17896ATOM 6937 C14 LIG 1 1.647 -11.823 -1.607 1.00 0.00 LIG
17897ATOM 6938 C15 LIG 1 -2.368 2.844 -2.821 1.00 0.00 LIG
17898ATOM 6939 C16 LIG 1 0.634 -12.945 -1.650 1.00 0.00 LIG
17899ATOM 6940 C17 LIG 1 -3.577 3.262 -3.633 1.00 0.00 LIG
17900ATOM 6941 H LIG 1 -2.774 -5.070 -4.275 1.00 0.00 LIG
17901ATOM 6942 H1 LIG 1 -3.941 -6.187 -4.938 1.00 0.00 LIG
17902ATOM 6943 H2 LIG 1 -5.505 -5.737 -3.132 1.00 0.00 LIG
17903ATOM 6944 H3 LIG 1 -5.068 -4.263 -3.977 1.00 0.00 LIG
17904ATOM 6945 H4 LIG 1 -3.785 -7.528 -2.780 1.00 0.00 LIG
17905ATOM 6946 H5 LIG 1 -2.434 -6.498 -2.305 1.00 0.00 LIG
17906ATOM 6947 H6 LIG 1 -4.010 -5.194 -1.269 1.00 0.00 LIG
17907ATOM 6948 H7 LIG 1 -5.187 -3.932 -1.553 1.00 0.00 LIG
17908ATOM 6949 H8 LIG 1 -1.195 -7.153 -4.367 1.00 0.00 LIG
17909ATOM 6950 H9 LIG 1 -2.578 -8.081 -4.902 1.00 0.00 LIG
17910ATOM 6951 H10 LIG 1 -2.264 -3.835 -2.426 1.00 0.00 LIG
17911ATOM 6952 H11 LIG 1 -2.969 -3.056 -1.027 1.00 0.00 LIG
17912ATOM 6953 H12 LIG 1 -1.256 -9.728 -3.962 1.00 0.00 LIG
17913ATOM 6954 H13 LIG 1 -2.344 -9.354 -2.631 1.00 0.00 LIG
17914ATOM 6955 H14 LIG 1 -4.593 -1.898 -2.721 1.00 0.00 LIG
17915ATOM 6956 H15 LIG 1 -3.434 -2.384 -3.950 1.00 0.00 LIG
17916ATOM 6957 H16 LIG 1 -0.652 -7.838 -1.659 1.00 0.00 LIG
17917ATOM 6958 H17 LIG 1 0.455 -8.152 -2.996 1.00 0.00 LIG
17918ATOM 6959 H18 LIG 1 -1.611 -1.264 -2.703 1.00 0.00 LIG
17919ATOM 6960 H19 LIG 1 -2.697 -0.910 -1.386 1.00 0.00 LIG
17920ATOM 6961 H20 LIG 1 -0.729 -10.457 -1.496 1.00 0.00 LIG
17921ATOM 6962 H21 LIG 1 0.548 -9.525 -0.699 1.00 0.00 LIG
17922ATOM 6963 H22 LIG 1 -4.079 0.491 -2.957 1.00 0.00 LIG
17923ATOM 6964 H23 LIG 1 -2.831 0.256 -4.191 1.00 0.00 LIG
17924ATOM 6965 H24 LIG 1 2.031 -9.983 -2.626 1.00 0.00 LIG
17925ATOM 6966 H25 LIG 1 0.762 -10.978 -3.357 1.00 0.00 LIG
17926ATOM 6967 H26 LIG 1 -1.119 1.123 -2.611 1.00 0.00 LIG
17927ATOM 6968 H27 LIG 1 -2.312 1.280 -1.372 1.00 0.00 LIG
17928ATOM 6969 H28 LIG 1 1.836 -11.536 -0.571 1.00 0.00 LIG
17929ATOM 6970 H29 LIG 1 2.587 -12.187 -2.029 1.00 0.00 LIG
17930ATOM 6971 H30 LIG 1 -1.485 3.189 -3.360 1.00 0.00 LIG
17931ATOM 6972 H31 LIG 1 -2.385 3.410 -1.885 1.00 0.00 LIG
17932ATOM 6973 H32 LIG 1 0.423 -13.233 -2.683 1.00 0.00 LIG
17933ATOM 6974 H33 LIG 1 -0.304 -12.646 -1.178 1.00 0.00 LIG
17934ATOM 6975 H34 LIG 1 1.018 -13.820 -1.118 1.00 0.00 LIG
17935ATOM 6976 H35 LIG 1 -4.426 4.882 -4.203 1.00 0.00 LIG
17936TER
17937REMARK Energy: -54.3522
17938REMARK SimpleFitness: -54.3522
17939REMARK FullFitness: -1958.1199
17940REMARK InterFull: -34.9443
17941REMARK IntraFull: -32.9416
17942REMARK solvFull: -2231.39
17943REMARK surfFull: 341.156
17944REMARK extraFull: 0.0
17945REMARK deltaGcompsolvpol: -2231.39
17946REMARK deltaGcompsolvnonpol: 341.156
17947REMARK deltaGprotsolvpol: -2238.93
17948REMARK deltaGprotsolvnonpol: 342.183
17949REMARK deltaGligsolvpol: -5.22674
17950REMARK deltaGligsolvnonpol: 8.871
17951REMARK deltaGvdw: -34.9443
17952REMARK deltaGelec: 0.0
17953REMARK deltaG: -7.4507556
17954REMARK Cluster: 38
17955REMARK ClusterRank: 0
17956ATOM 6921 O LIG 1 2.169 20.521 2.476 1.00 0.00 LIG
17957ATOM 6922 O1 LIG 1 0.660 18.830 2.423 1.00 0.00 LIG
17958ATOM 6923 C LIG 1 3.570 12.163 7.320 1.00 0.00 LIG
17959ATOM 6924 C1 LIG 1 3.356 13.643 7.531 1.00 0.00 LIG
17960ATOM 6925 C2 LIG 1 3.759 11.429 8.636 1.00 0.00 LIG
17961ATOM 6926 C3 LIG 1 3.525 14.372 6.221 1.00 0.00 LIG
17962ATOM 6927 C4 LIG 1 5.235 11.277 8.956 1.00 0.00 LIG
17963ATOM 6928 C5 LIG 1 3.495 15.862 6.475 1.00 0.00 LIG
17964ATOM 6929 C6 LIG 1 5.762 12.401 9.834 1.00 0.00 LIG
17965ATOM 6930 C7 LIG 1 2.069 16.355 6.509 1.00 0.00 LIG
17966ATOM 6931 C8 LIG 1 7.262 12.572 9.671 1.00 0.00 LIG
17967ATOM 6932 C9 LIG 1 2.047 17.791 6.987 1.00 0.00 LIG
17968ATOM 6933 C10 LIG 1 7.655 13.219 8.355 1.00 0.00 LIG
17969ATOM 6934 C11 LIG 1 0.733 18.479 6.659 1.00 0.00 LIG
17970ATOM 6935 C12 LIG 1 7.274 14.685 8.307 1.00 0.00 LIG
17971ATOM 6936 C13 LIG 1 0.499 18.673 5.169 1.00 0.00 LIG
17972ATOM 6937 C14 LIG 1 7.994 15.392 7.175 1.00 0.00 LIG
17973ATOM 6938 C15 LIG 1 1.562 19.560 4.537 1.00 0.00 LIG
17974ATOM 6939 C16 LIG 1 7.509 14.930 5.819 1.00 0.00 LIG
17975ATOM 6940 C17 LIG 1 1.357 19.607 3.054 1.00 0.00 LIG
17976ATOM 6941 H LIG 1 4.433 11.999 6.671 1.00 0.00 LIG
17977ATOM 6942 H1 LIG 1 2.697 11.763 6.799 1.00 0.00 LIG
17978ATOM 6943 H2 LIG 1 4.077 14.042 8.240 1.00 0.00 LIG
17979ATOM 6944 H3 LIG 1 2.365 13.820 7.955 1.00 0.00 LIG
17980ATOM 6945 H4 LIG 1 3.338 10.426 8.522 1.00 0.00 LIG
17981ATOM 6946 H5 LIG 1 3.224 11.925 9.450 1.00 0.00 LIG
17982ATOM 6947 H6 LIG 1 2.747 14.080 5.512 1.00 0.00 LIG
17983ATOM 6948 H7 LIG 1 4.490 14.098 5.787 1.00 0.00 LIG
17984ATOM 6949 H8 LIG 1 5.807 11.185 8.030 1.00 0.00 LIG
17985ATOM 6950 H9 LIG 1 5.374 10.340 9.498 1.00 0.00 LIG
17986ATOM 6951 H10 LIG 1 4.027 16.382 5.674 1.00 0.00 LIG
17987ATOM 6952 H11 LIG 1 4.002 16.098 7.414 1.00 0.00 LIG
17988ATOM 6953 H12 LIG 1 5.544 12.150 10.876 1.00 0.00 LIG
17989ATOM 6954 H13 LIG 1 5.256 13.343 9.637 1.00 0.00 LIG
17990ATOM 6955 H14 LIG 1 1.464 15.746 7.183 1.00 0.00 LIG
17991ATOM 6956 H15 LIG 1 1.643 16.247 5.509 1.00 0.00 LIG
17992ATOM 6957 H16 LIG 1 7.747 11.595 9.735 1.00 0.00 LIG
17993ATOM 6958 H17 LIG 1 7.645 13.180 10.495 1.00 0.00 LIG
17994ATOM 6959 H18 LIG 1 2.891 18.339 6.565 1.00 0.00 LIG
17995ATOM 6960 H19 LIG 1 2.191 17.797 8.071 1.00 0.00 LIG
17996ATOM 6961 H20 LIG 1 7.217 12.682 7.511 1.00 0.00 LIG
17997ATOM 6962 H21 LIG 1 8.738 13.143 8.252 1.00 0.00 LIG
17998ATOM 6963 H22 LIG 1 0.725 19.458 7.143 1.00 0.00 LIG
17999ATOM 6964 H23 LIG 1 -0.093 17.900 7.081 1.00 0.00 LIG
18000ATOM 6965 H24 LIG 1 7.549 15.159 9.253 1.00 0.00 LIG
18001ATOM 6966 H25 LIG 1 6.194 14.794 8.185 1.00 0.00 LIG
18002ATOM 6967 H26 LIG 1 -0.481 19.137 5.026 1.00 0.00 LIG
18003ATOM 6968 H27 LIG 1 0.450 17.704 4.665 1.00 0.00 LIG
18004ATOM 6969 H28 LIG 1 9.071 15.220 7.256 1.00 0.00 LIG
18005ATOM 6970 H29 LIG 1 7.826 16.469 7.263 1.00 0.00 LIG
18006ATOM 6971 H30 LIG 1 2.568 19.171 4.710 1.00 0.00 LIG
18007ATOM 6972 H31 LIG 1 1.489 20.571 4.947 1.00 0.00 LIG
18008ATOM 6973 H32 LIG 1 6.437 15.110 5.717 1.00 0.00 LIG
18009ATOM 6974 H33 LIG 1 7.697 13.864 5.667 1.00 0.00 LIG
18010ATOM 6975 H34 LIG 1 8.025 15.480 5.029 1.00 0.00 LIG
18011ATOM 6976 H35 LIG 1 2.053 20.496 1.503 1.00 0.00 LIG
18012TER
18013REMARK Energy: -51.6999
18014REMARK SimpleFitness: -51.6999
18015REMARK FullFitness: -1956.6545
18016REMARK InterFull: -35.6494
18017REMARK IntraFull: -29.3261
18018REMARK solvFull: -2233.21
18019REMARK surfFull: 341.531
18020REMARK extraFull: 0.0
18021REMARK deltaGcompsolvpol: -2233.21
18022REMARK deltaGcompsolvnonpol: 341.531
18023REMARK deltaGprotsolvpol: -2238.93
18024REMARK deltaGprotsolvnonpol: 342.183
18025REMARK deltaGligsolvpol: -5.21345
18026REMARK deltaGligsolvnonpol: 8.59228
18027REMARK deltaGvdw: -35.6494
18028REMARK deltaGelec: 0.0
18029REMARK deltaG: -7.5678177
18030REMARK Cluster: 38
18031REMARK ClusterRank: 1
18032ATOM 6921 O LIG 1 2.500 21.101 2.446 1.00 0.00 LIG
18033ATOM 6922 O1 LIG 1 1.519 19.125 1.929 1.00 0.00 LIG
18034ATOM 6923 C LIG 1 3.300 12.347 7.599 1.00 0.00 LIG
18035ATOM 6924 C1 LIG 1 3.210 13.857 7.694 1.00 0.00 LIG
18036ATOM 6925 C2 LIG 1 3.340 11.744 8.994 1.00 0.00 LIG
18037ATOM 6926 C3 LIG 1 3.405 14.486 6.333 1.00 0.00 LIG
18038ATOM 6927 C4 LIG 1 4.678 11.108 9.337 1.00 0.00 LIG
18039ATOM 6928 C5 LIG 1 3.313 15.991 6.465 1.00 0.00 LIG
18040ATOM 6929 C6 LIG 1 5.840 12.088 9.274 1.00 0.00 LIG
18041ATOM 6930 C7 LIG 1 1.882 16.442 6.276 1.00 0.00 LIG
18042ATOM 6931 C8 LIG 1 6.722 11.804 8.068 1.00 0.00 LIG
18043ATOM 6932 C9 LIG 1 1.767 17.915 6.601 1.00 0.00 LIG
18044ATOM 6933 C10 LIG 1 7.063 13.072 7.313 1.00 0.00 LIG
18045ATOM 6934 C11 LIG 1 0.494 18.504 6.020 1.00 0.00 LIG
18046ATOM 6935 C12 LIG 1 7.925 14.007 8.134 1.00 0.00 LIG
18047ATOM 6936 C13 LIG 1 0.593 18.738 4.522 1.00 0.00 LIG
18048ATOM 6937 C14 LIG 1 8.560 15.067 7.254 1.00 0.00 LIG
18049ATOM 6938 C15 LIG 1 1.499 19.921 4.216 1.00 0.00 LIG
18050ATOM 6939 C16 LIG 1 7.521 15.953 6.600 1.00 0.00 LIG
18051ATOM 6940 C17 LIG 1 1.787 19.991 2.747 1.00 0.00 LIG
18052ATOM 6941 H LIG 1 4.165 12.046 7.007 1.00 0.00 LIG
18053ATOM 6942 H1 LIG 1 2.421 11.981 7.067 1.00 0.00 LIG
18054ATOM 6943 H2 LIG 1 3.975 14.238 8.372 1.00 0.00 LIG
18055ATOM 6944 H3 LIG 1 2.244 14.143 8.115 1.00 0.00 LIG
18056ATOM 6945 H4 LIG 1 2.571 10.970 9.065 1.00 0.00 LIG
18057ATOM 6946 H5 LIG 1 3.095 12.506 9.738 1.00 0.00 LIG
18058ATOM 6947 H6 LIG 1 2.662 14.113 5.624 1.00 0.00 LIG
18059ATOM 6948 H7 LIG 1 4.391 14.214 5.951 1.00 0.00 LIG
18060ATOM 6949 H8 LIG 1 4.860 10.253 8.682 1.00 0.00 LIG
18061ATOM 6950 H9 LIG 1 4.609 10.715 10.355 1.00 0.00 LIG
18062ATOM 6951 H10 LIG 1 3.934 16.465 5.701 1.00 0.00 LIG
18063ATOM 6952 H11 LIG 1 3.688 16.312 7.441 1.00 0.00 LIG
18064ATOM 6953 H12 LIG 1 6.451 11.977 10.173 1.00 0.00 LIG
18065ATOM 6954 H13 LIG 1 5.479 13.117 9.275 1.00 0.00 LIG
18066ATOM 6955 H14 LIG 1 1.212 15.881 6.929 1.00 0.00 LIG
18067ATOM 6956 H15 LIG 1 1.579 16.234 5.248 1.00 0.00 LIG
18068ATOM 6957 H16 LIG 1 6.217 11.121 7.379 1.00 0.00 LIG
18069ATOM 6958 H17 LIG 1 7.639 11.309 8.396 1.00 0.00 LIG
18070ATOM 6959 H18 LIG 1 2.650 18.446 6.239 1.00 0.00 LIG
18071ATOM 6960 H19 LIG 1 1.754 18.029 7.688 1.00 0.00 LIG
18072ATOM 6961 H20 LIG 1 6.142 13.576 7.020 1.00 0.00 LIG
18073ATOM 6962 H21 LIG 1 7.588 12.811 6.391 1.00 0.00 LIG
18074ATOM 6963 H22 LIG 1 0.285 19.457 6.510 1.00 0.00 LIG
18075ATOM 6964 H23 LIG 1 -0.342 17.832 6.232 1.00 0.00 LIG
18076ATOM 6965 H24 LIG 1 8.712 13.435 8.632 1.00 0.00 LIG
18077ATOM 6966 H25 LIG 1 7.324 14.487 8.912 1.00 0.00 LIG
18078ATOM 6967 H26 LIG 1 -0.405 18.948 4.126 1.00 0.00 LIG
18079ATOM 6968 H27 LIG 1 0.944 17.833 4.021 1.00 0.00 LIG
18080ATOM 6969 H28 LIG 1 9.171 14.590 6.483 1.00 0.00 LIG
18081ATOM 6970 H29 LIG 1 9.225 15.684 7.864 1.00 0.00 LIG
18082ATOM 6971 H30 LIG 1 2.457 19.832 4.735 1.00 0.00 LIG
18083ATOM 6972 H31 LIG 1 1.008 20.847 4.531 1.00 0.00 LIG
18084ATOM 6973 H32 LIG 1 6.850 16.377 7.352 1.00 0.00 LIG
18085ATOM 6974 H33 LIG 1 6.920 15.397 5.876 1.00 0.00 LIG
18086ATOM 6975 H34 LIG 1 8.010 16.773 6.068 1.00 0.00 LIG
18087ATOM 6976 H35 LIG 1 2.706 21.108 1.488 1.00 0.00 LIG
18088TER
18089REMARK Energy: -51.6999
18090REMARK SimpleFitness: -51.6999
18091REMARK FullFitness: -1956.6545
18092REMARK InterFull: -35.6494
18093REMARK IntraFull: -29.3261
18094REMARK solvFull: -2233.21
18095REMARK surfFull: 341.531
18096REMARK extraFull: 0.0
18097REMARK deltaGcompsolvpol: -2233.21
18098REMARK deltaGcompsolvnonpol: 341.531
18099REMARK deltaGprotsolvpol: -2238.93
18100REMARK deltaGprotsolvnonpol: 342.183
18101REMARK deltaGligsolvpol: -5.21345
18102REMARK deltaGligsolvnonpol: 8.59228
18103REMARK deltaGvdw: -35.6494
18104REMARK deltaGelec: 0.0
18105REMARK deltaG: -7.5678177
18106REMARK Cluster: 38
18107REMARK ClusterRank: 2
18108ATOM 6921 O LIG 1 2.500 21.101 2.446 1.00 0.00 LIG
18109ATOM 6922 O1 LIG 1 1.519 19.125 1.929 1.00 0.00 LIG
18110ATOM 6923 C LIG 1 3.300 12.347 7.599 1.00 0.00 LIG
18111ATOM 6924 C1 LIG 1 3.210 13.857 7.694 1.00 0.00 LIG
18112ATOM 6925 C2 LIG 1 3.340 11.744 8.994 1.00 0.00 LIG
18113ATOM 6926 C3 LIG 1 3.405 14.486 6.333 1.00 0.00 LIG
18114ATOM 6927 C4 LIG 1 4.678 11.108 9.337 1.00 0.00 LIG
18115ATOM 6928 C5 LIG 1 3.313 15.991 6.465 1.00 0.00 LIG
18116ATOM 6929 C6 LIG 1 5.840 12.088 9.274 1.00 0.00 LIG
18117ATOM 6930 C7 LIG 1 1.882 16.442 6.276 1.00 0.00 LIG
18118ATOM 6931 C8 LIG 1 6.722 11.804 8.068 1.00 0.00 LIG
18119ATOM 6932 C9 LIG 1 1.767 17.915 6.601 1.00 0.00 LIG
18120ATOM 6933 C10 LIG 1 7.063 13.072 7.313 1.00 0.00 LIG
18121ATOM 6934 C11 LIG 1 0.494 18.504 6.020 1.00 0.00 LIG
18122ATOM 6935 C12 LIG 1 7.925 14.007 8.134 1.00 0.00 LIG
18123ATOM 6936 C13 LIG 1 0.593 18.738 4.522 1.00 0.00 LIG
18124ATOM 6937 C14 LIG 1 8.560 15.067 7.254 1.00 0.00 LIG
18125ATOM 6938 C15 LIG 1 1.499 19.921 4.216 1.00 0.00 LIG
18126ATOM 6939 C16 LIG 1 7.521 15.953 6.600 1.00 0.00 LIG
18127ATOM 6940 C17 LIG 1 1.787 19.991 2.747 1.00 0.00 LIG
18128ATOM 6941 H LIG 1 4.165 12.046 7.007 1.00 0.00 LIG
18129ATOM 6942 H1 LIG 1 2.421 11.981 7.067 1.00 0.00 LIG
18130ATOM 6943 H2 LIG 1 3.975 14.238 8.372 1.00 0.00 LIG
18131ATOM 6944 H3 LIG 1 2.244 14.143 8.115 1.00 0.00 LIG
18132ATOM 6945 H4 LIG 1 2.571 10.970 9.065 1.00 0.00 LIG
18133ATOM 6946 H5 LIG 1 3.095 12.506 9.738 1.00 0.00 LIG
18134ATOM 6947 H6 LIG 1 2.662 14.113 5.624 1.00 0.00 LIG
18135ATOM 6948 H7 LIG 1 4.391 14.214 5.951 1.00 0.00 LIG
18136ATOM 6949 H8 LIG 1 4.860 10.253 8.682 1.00 0.00 LIG
18137ATOM 6950 H9 LIG 1 4.609 10.715 10.355 1.00 0.00 LIG
18138ATOM 6951 H10 LIG 1 3.934 16.465 5.701 1.00 0.00 LIG
18139ATOM 6952 H11 LIG 1 3.688 16.312 7.441 1.00 0.00 LIG
18140ATOM 6953 H12 LIG 1 6.451 11.977 10.173 1.00 0.00 LIG
18141ATOM 6954 H13 LIG 1 5.479 13.117 9.275 1.00 0.00 LIG
18142ATOM 6955 H14 LIG 1 1.212 15.881 6.929 1.00 0.00 LIG
18143ATOM 6956 H15 LIG 1 1.579 16.234 5.248 1.00 0.00 LIG
18144ATOM 6957 H16 LIG 1 6.217 11.121 7.379 1.00 0.00 LIG
18145ATOM 6958 H17 LIG 1 7.639 11.309 8.396 1.00 0.00 LIG
18146ATOM 6959 H18 LIG 1 2.650 18.446 6.239 1.00 0.00 LIG
18147ATOM 6960 H19 LIG 1 1.754 18.029 7.688 1.00 0.00 LIG
18148ATOM 6961 H20 LIG 1 6.142 13.576 7.020 1.00 0.00 LIG
18149ATOM 6962 H21 LIG 1 7.588 12.811 6.391 1.00 0.00 LIG
18150ATOM 6963 H22 LIG 1 0.285 19.457 6.510 1.00 0.00 LIG
18151ATOM 6964 H23 LIG 1 -0.342 17.832 6.232 1.00 0.00 LIG
18152ATOM 6965 H24 LIG 1 8.712 13.435 8.632 1.00 0.00 LIG
18153ATOM 6966 H25 LIG 1 7.324 14.487 8.912 1.00 0.00 LIG
18154ATOM 6967 H26 LIG 1 -0.405 18.948 4.126 1.00 0.00 LIG
18155ATOM 6968 H27 LIG 1 0.944 17.833 4.021 1.00 0.00 LIG
18156ATOM 6969 H28 LIG 1 9.171 14.590 6.483 1.00 0.00 LIG
18157ATOM 6970 H29 LIG 1 9.225 15.684 7.864 1.00 0.00 LIG
18158ATOM 6971 H30 LIG 1 2.457 19.832 4.735 1.00 0.00 LIG
18159ATOM 6972 H31 LIG 1 1.008 20.847 4.531 1.00 0.00 LIG
18160ATOM 6973 H32 LIG 1 6.850 16.377 7.352 1.00 0.00 LIG
18161ATOM 6974 H33 LIG 1 6.920 15.397 5.876 1.00 0.00 LIG
18162ATOM 6975 H34 LIG 1 8.010 16.773 6.068 1.00 0.00 LIG
18163ATOM 6976 H35 LIG 1 2.706 21.108 1.488 1.00 0.00 LIG
18164TER
18165REMARK Energy: -51.4814
18166REMARK SimpleFitness: -51.4814
18167REMARK FullFitness: -1956.3281
18168REMARK InterFull: -35.5955
18169REMARK IntraFull: -29.2307
18170REMARK solvFull: -2232.98
18171REMARK surfFull: 341.478
18172REMARK extraFull: 0.0
18173REMARK deltaGcompsolvpol: -2232.98
18174REMARK deltaGcompsolvnonpol: 341.478
18175REMARK deltaGprotsolvpol: -2238.93
18176REMARK deltaGprotsolvnonpol: 342.183
18177REMARK deltaGligsolvpol: -5.21585
18178REMARK deltaGligsolvnonpol: 8.60506
18179REMARK deltaGvdw: -35.5955
18180REMARK deltaGelec: 0.0
18181REMARK deltaG: -7.554721
18182REMARK Cluster: 38
18183REMARK ClusterRank: 3
18184ATOM 6921 O LIG 1 2.458 21.035 2.436 1.00 0.00 LIG
18185ATOM 6922 O1 LIG 1 1.380 19.087 2.018 1.00 0.00 LIG
18186ATOM 6923 C LIG 1 3.293 12.326 7.613 1.00 0.00 LIG
18187ATOM 6924 C1 LIG 1 3.217 13.836 7.693 1.00 0.00 LIG
18188ATOM 6925 C2 LIG 1 3.335 11.735 9.012 1.00 0.00 LIG
18189ATOM 6926 C3 LIG 1 3.407 14.450 6.324 1.00 0.00 LIG
18190ATOM 6927 C4 LIG 1 4.673 11.099 9.354 1.00 0.00 LIG
18191ATOM 6928 C5 LIG 1 3.366 15.956 6.448 1.00 0.00 LIG
18192ATOM 6929 C6 LIG 1 5.838 12.076 9.286 1.00 0.00 LIG
18193ATOM 6930 C7 LIG 1 1.943 16.449 6.332 1.00 0.00 LIG
18194ATOM 6931 C8 LIG 1 6.724 11.781 8.087 1.00 0.00 LIG
18195ATOM 6932 C9 LIG 1 1.895 17.926 6.657 1.00 0.00 LIG
18196ATOM 6933 C10 LIG 1 7.034 13.034 7.294 1.00 0.00 LIG
18197ATOM 6934 C11 LIG 1 0.602 18.555 6.169 1.00 0.00 LIG
18198ATOM 6935 C12 LIG 1 7.902 13.999 8.072 1.00 0.00 LIG
18199ATOM 6936 C13 LIG 1 0.598 18.776 4.666 1.00 0.00 LIG
18200ATOM 6937 C14 LIG 1 8.521 15.032 7.148 1.00 0.00 LIG
18201ATOM 6938 C15 LIG 1 1.512 19.931 4.284 1.00 0.00 LIG
18202ATOM 6939 C16 LIG 1 7.470 15.872 6.453 1.00 0.00 LIG
18203ATOM 6940 C17 LIG 1 1.724 19.959 2.800 1.00 0.00 LIG
18204ATOM 6941 H LIG 1 4.153 12.010 7.019 1.00 0.00 LIG
18205ATOM 6942 H1 LIG 1 2.407 11.964 7.090 1.00 0.00 LIG
18206ATOM 6943 H2 LIG 1 3.990 14.219 8.362 1.00 0.00 LIG
18207ATOM 6944 H3 LIG 1 2.256 14.135 8.119 1.00 0.00 LIG
18208ATOM 6945 H4 LIG 1 2.565 10.963 9.091 1.00 0.00 LIG
18209ATOM 6946 H5 LIG 1 3.094 12.504 9.752 1.00 0.00 LIG
18210ATOM 6947 H6 LIG 1 2.640 14.096 5.631 1.00 0.00 LIG
18211ATOM 6948 H7 LIG 1 4.377 14.144 5.926 1.00 0.00 LIG
18212ATOM 6949 H8 LIG 1 4.851 10.242 8.700 1.00 0.00 LIG
18213ATOM 6950 H9 LIG 1 4.606 10.707 10.372 1.00 0.00 LIG
18214ATOM 6951 H10 LIG 1 3.960 16.406 5.648 1.00 0.00 LIG
18215ATOM 6952 H11 LIG 1 3.804 16.272 7.398 1.00 0.00 LIG
18216ATOM 6953 H12 LIG 1 6.444 11.971 10.190 1.00 0.00 LIG
18217ATOM 6954 H13 LIG 1 5.480 13.106 9.279 1.00 0.00 LIG
18218ATOM 6955 H14 LIG 1 1.290 15.909 7.019 1.00 0.00 LIG
18219ATOM 6956 H15 LIG 1 1.581 16.251 5.321 1.00 0.00 LIG
18220ATOM 6957 H16 LIG 1 6.235 11.067 7.419 1.00 0.00 LIG
18221ATOM 6958 H17 LIG 1 7.655 11.319 8.427 1.00 0.00 LIG
18222ATOM 6959 H18 LIG 1 2.764 18.427 6.228 1.00 0.00 LIG
18223ATOM 6960 H19 LIG 1 1.966 18.043 7.742 1.00 0.00 LIG
18224ATOM 6961 H20 LIG 1 6.102 13.521 7.011 1.00 0.00 LIG
18225ATOM 6962 H21 LIG 1 7.541 12.757 6.367 1.00 0.00 LIG
18226ATOM 6963 H22 LIG 1 0.465 19.518 6.665 1.00 0.00 LIG
18227ATOM 6964 H23 LIG 1 -0.239 17.915 6.449 1.00 0.00 LIG
18228ATOM 6965 H24 LIG 1 8.699 13.448 8.577 1.00 0.00 LIG
18229ATOM 6966 H25 LIG 1 7.309 14.500 8.842 1.00 0.00 LIG
18230ATOM 6967 H26 LIG 1 -0.420 19.012 4.341 1.00 0.00 LIG
18231ATOM 6968 H27 LIG 1 0.884 17.857 4.149 1.00 0.00 LIG
18232ATOM 6969 H28 LIG 1 9.141 14.533 6.399 1.00 0.00 LIG
18233ATOM 6970 H29 LIG 1 9.174 15.686 7.732 1.00 0.00 LIG
18234ATOM 6971 H30 LIG 1 2.493 19.833 4.754 1.00 0.00 LIG
18235ATOM 6972 H31 LIG 1 1.057 20.875 4.600 1.00 0.00 LIG
18236ATOM 6973 H32 LIG 1 6.785 16.311 7.183 1.00 0.00 LIG
18237ATOM 6974 H33 LIG 1 6.887 15.276 5.746 1.00 0.00 LIG
18238ATOM 6975 H34 LIG 1 7.946 16.681 5.893 1.00 0.00 LIG
18239ATOM 6976 H35 LIG 1 2.611 21.013 1.468 1.00 0.00 LIG
18240TER
18241REMARK Energy: -45.0359
18242REMARK SimpleFitness: -45.0359
18243REMARK FullFitness: -1950.2194
18244REMARK InterFull: -30.3954
18245REMARK IntraFull: -27.6729
18246REMARK solvFull: -2232.97
18247REMARK surfFull: 340.819
18248REMARK extraFull: 0.0
18249REMARK deltaGcompsolvpol: -2232.97
18250REMARK deltaGcompsolvnonpol: 340.819
18251REMARK deltaGprotsolvpol: -2238.93
18252REMARK deltaGprotsolvnonpol: 342.183
18253REMARK deltaGligsolvpol: -5.30662
18254REMARK deltaGligsolvnonpol: 9.04509
18255REMARK deltaGvdw: -30.3954
18256REMARK deltaGelec: 0.0
18257REMARK deltaG: -7.1605916
18258REMARK Cluster: 38
18259REMARK ClusterRank: 4
18260ATOM 6921 O LIG 1 1.169 20.618 4.218 1.00 0.00 LIG
18261ATOM 6922 O1 LIG 1 1.661 19.148 2.578 1.00 0.00 LIG
18262ATOM 6923 C LIG 1 4.178 12.696 8.620 1.00 0.00 LIG
18263ATOM 6924 C1 LIG 1 2.941 13.579 8.716 1.00 0.00 LIG
18264ATOM 6925 C2 LIG 1 4.655 12.129 9.952 1.00 0.00 LIG
18265ATOM 6926 C3 LIG 1 3.207 15.084 8.774 1.00 0.00 LIG
18266ATOM 6927 C4 LIG 1 5.036 13.154 11.010 1.00 0.00 LIG
18267ATOM 6928 C5 LIG 1 3.968 15.661 7.589 1.00 0.00 LIG
18268ATOM 6929 C6 LIG 1 6.110 14.154 10.601 1.00 0.00 LIG
18269ATOM 6930 C7 LIG 1 3.265 15.489 6.253 1.00 0.00 LIG
18270ATOM 6931 C8 LIG 1 7.531 13.621 10.702 1.00 0.00 LIG
18271ATOM 6932 C9 LIG 1 1.923 16.201 6.150 1.00 0.00 LIG
18272ATOM 6933 C10 LIG 1 8.061 12.921 9.458 1.00 0.00 LIG
18273ATOM 6934 C11 LIG 1 2.055 17.710 6.233 1.00 0.00 LIG
18274ATOM 6935 C12 LIG 1 7.944 13.707 8.160 1.00 0.00 LIG
18275ATOM 6936 C13 LIG 1 0.719 18.383 5.962 1.00 0.00 LIG
18276ATOM 6937 C14 LIG 1 8.588 15.076 8.217 1.00 0.00 LIG
18277ATOM 6938 C15 LIG 1 0.372 18.411 4.477 1.00 0.00 LIG
18278ATOM 6939 C16 LIG 1 8.461 15.717 6.854 1.00 0.00 LIG
18279ATOM 6940 C17 LIG 1 1.227 19.372 3.697 1.00 0.00 LIG
18280ATOM 6941 H LIG 1 4.990 13.204 8.106 1.00 0.00 LIG
18281ATOM 6942 H1 LIG 1 3.918 11.838 7.993 1.00 0.00 LIG
18282ATOM 6943 H2 LIG 1 2.351 13.282 9.587 1.00 0.00 LIG
18283ATOM 6944 H3 LIG 1 2.320 13.380 7.842 1.00 0.00 LIG
18284ATOM 6945 H4 LIG 1 5.504 11.469 9.767 1.00 0.00 LIG
18285ATOM 6946 H5 LIG 1 3.861 11.497 10.360 1.00 0.00 LIG
18286ATOM 6947 H6 LIG 1 3.753 15.325 9.687 1.00 0.00 LIG
18287ATOM 6948 H7 LIG 1 2.254 15.604 8.860 1.00 0.00 LIG
18288ATOM 6949 H8 LIG 1 5.364 12.632 11.913 1.00 0.00 LIG
18289ATOM 6950 H9 LIG 1 4.139 13.711 11.290 1.00 0.00 LIG
18290ATOM 6951 H10 LIG 1 4.956 15.202 7.524 1.00 0.00 LIG
18291ATOM 6952 H11 LIG 1 4.145 16.724 7.773 1.00 0.00 LIG
18292ATOM 6953 H12 LIG 1 6.033 14.986 11.305 1.00 0.00 LIG
18293ATOM 6954 H13 LIG 1 5.907 14.584 9.622 1.00 0.00 LIG
18294ATOM 6955 H14 LIG 1 3.122 14.426 6.043 1.00 0.00 LIG
18295ATOM 6956 H15 LIG 1 3.928 15.873 5.476 1.00 0.00 LIG
18296ATOM 6957 H16 LIG 1 7.603 12.940 11.556 1.00 0.00 LIG
18297ATOM 6958 H17 LIG 1 8.193 14.461 10.928 1.00 0.00 LIG
18298ATOM 6959 H18 LIG 1 1.245 15.857 6.932 1.00 0.00 LIG
18299ATOM 6960 H19 LIG 1 1.463 15.927 5.199 1.00 0.00 LIG
18300ATOM 6961 H20 LIG 1 7.554 11.961 9.334 1.00 0.00 LIG
18301ATOM 6962 H21 LIG 1 9.116 12.692 9.626 1.00 0.00 LIG
18302ATOM 6963 H22 LIG 1 2.815 18.063 5.531 1.00 0.00 LIG
18303ATOM 6964 H23 LIG 1 2.382 17.986 7.239 1.00 0.00 LIG
18304ATOM 6965 H24 LIG 1 6.901 13.821 7.867 1.00 0.00 LIG
18305ATOM 6966 H25 LIG 1 8.421 13.131 7.365 1.00 0.00 LIG
18306ATOM 6967 H26 LIG 1 0.748 19.399 6.366 1.00 0.00 LIG
18307ATOM 6968 H27 LIG 1 -0.065 17.846 6.502 1.00 0.00 LIG
18308ATOM 6969 H28 LIG 1 9.641 14.988 8.494 1.00 0.00 LIG
18309ATOM 6970 H29 LIG 1 8.092 15.706 8.959 1.00 0.00 LIG
18310ATOM 6971 H30 LIG 1 -0.668 18.712 4.334 1.00 0.00 LIG
18311ATOM 6972 H31 LIG 1 0.497 17.420 4.035 1.00 0.00 LIG
18312ATOM 6973 H32 LIG 1 7.409 15.788 6.563 1.00 0.00 LIG
18313ATOM 6974 H33 LIG 1 8.981 15.116 6.104 1.00 0.00 LIG
18314ATOM 6975 H34 LIG 1 8.890 16.721 6.860 1.00 0.00 LIG
18315ATOM 6976 H35 LIG 1 1.591 21.251 3.600 1.00 0.00 LIG
18316TER
18317REMARK Energy: -61.577
18318REMARK SimpleFitness: -61.577
18319REMARK FullFitness: -1954.2721
18320REMARK InterFull: -37.6436
18321REMARK IntraFull: -37.5455
18322REMARK solvFull: -2218.41
18323REMARK surfFull: 339.327
18324REMARK extraFull: 0.0
18325REMARK deltaGcompsolvpol: -2218.41
18326REMARK deltaGcompsolvnonpol: 339.327
18327REMARK deltaGprotsolvpol: -2238.93
18328REMARK deltaGprotsolvnonpol: 342.183
18329REMARK deltaGligsolvpol: -5.2556
18330REMARK deltaGligsolvnonpol: 8.0887
18331REMARK deltaGvdw: -37.6436
18332REMARK deltaGelec: 0.0
18333REMARK deltaG: -7.008987
18334REMARK Cluster: 39
18335REMARK ClusterRank: 0
18336ATOM 6921 O LIG 1 -0.367 -10.865 -3.117 1.00 0.00 LIG
18337ATOM 6922 O1 LIG 1 0.941 -10.631 -1.307 1.00 0.00 LIG
18338ATOM 6923 C LIG 1 -7.555 -4.647 -4.975 1.00 0.00 LIG
18339ATOM 6924 C1 LIG 1 -6.424 -4.260 -4.044 1.00 0.00 LIG
18340ATOM 6925 C2 LIG 1 -7.055 -5.015 -6.361 1.00 0.00 LIG
18341ATOM 6926 C3 LIG 1 -5.389 -5.357 -3.905 1.00 0.00 LIG
18342ATOM 6927 C4 LIG 1 -8.168 -4.958 -7.394 1.00 0.00 LIG
18343ATOM 6928 C5 LIG 1 -4.399 -4.958 -2.832 1.00 0.00 LIG
18344ATOM 6929 C6 LIG 1 -9.355 -5.854 -7.085 1.00 0.00 LIG
18345ATOM 6930 C7 LIG 1 -3.189 -5.868 -2.813 1.00 0.00 LIG
18346ATOM 6931 C8 LIG 1 -8.996 -7.324 -7.124 1.00 0.00 LIG
18347ATOM 6932 C9 LIG 1 -3.548 -7.317 -2.547 1.00 0.00 LIG
18348ATOM 6933 C10 LIG 1 -10.250 -8.132 -6.881 1.00 0.00 LIG
18349ATOM 6934 C11 LIG 1 -2.350 -8.095 -2.045 1.00 0.00 LIG
18350ATOM 6935 C12 LIG 1 -9.937 -9.609 -6.978 1.00 0.00 LIG
18351ATOM 6936 C13 LIG 1 -1.225 -8.199 -3.048 1.00 0.00 LIG
18352ATOM 6937 C14 LIG 1 -11.185 -10.461 -6.841 1.00 0.00 LIG
18353ATOM 6938 C15 LIG 1 0.042 -8.657 -2.336 1.00 0.00 LIG
18354ATOM 6939 C16 LIG 1 -11.797 -10.365 -5.459 1.00 0.00 LIG
18355ATOM 6940 C17 LIG 1 0.156 -10.141 -2.102 1.00 0.00 LIG
18356ATOM 6941 H LIG 1 -8.251 -3.807 -5.048 1.00 0.00 LIG
18357ATOM 6942 H1 LIG 1 -8.105 -5.489 -4.545 1.00 0.00 LIG
18358ATOM 6943 H2 LIG 1 -6.838 -4.025 -3.059 1.00 0.00 LIG
18359ATOM 6944 H3 LIG 1 -5.940 -3.352 -4.414 1.00 0.00 LIG
18360ATOM 6945 H4 LIG 1 -6.604 -6.010 -6.347 1.00 0.00 LIG
18361ATOM 6946 H5 LIG 1 -6.272 -4.314 -6.660 1.00 0.00 LIG
18362ATOM 6947 H6 LIG 1 -4.857 -5.506 -4.849 1.00 0.00 LIG
18363ATOM 6948 H7 LIG 1 -5.881 -6.298 -3.644 1.00 0.00 LIG
18364ATOM 6949 H8 LIG 1 -7.759 -5.228 -8.371 1.00 0.00 LIG
18365ATOM 6950 H9 LIG 1 -8.523 -3.927 -7.467 1.00 0.00 LIG
18366ATOM 6951 H10 LIG 1 -4.890 -4.969 -1.856 1.00 0.00 LIG
18367ATOM 6952 H11 LIG 1 -4.065 -3.933 -3.013 1.00 0.00 LIG
18368ATOM 6953 H12 LIG 1 -10.134 -5.665 -7.828 1.00 0.00 LIG
18369ATOM 6954 H13 LIG 1 -9.791 -5.608 -6.114 1.00 0.00 LIG
18370ATOM 6955 H14 LIG 1 -2.495 -5.514 -2.046 1.00 0.00 LIG
18371ATOM 6956 H15 LIG 1 -2.681 -5.795 -3.777 1.00 0.00 LIG
18372ATOM 6957 H16 LIG 1 -8.252 -7.564 -6.360 1.00 0.00 LIG
18373ATOM 6958 H17 LIG 1 -8.567 -7.578 -8.098 1.00 0.00 LIG
18374ATOM 6959 H18 LIG 1 -3.938 -7.784 -3.451 1.00 0.00 LIG
18375ATOM 6960 H19 LIG 1 -4.331 -7.362 -1.788 1.00 0.00 LIG
18376ATOM 6961 H20 LIG 1 -11.011 -7.867 -7.620 1.00 0.00 LIG
18377ATOM 6962 H21 LIG 1 -10.650 -7.884 -5.895 1.00 0.00 LIG
18378ATOM 6963 H22 LIG 1 -2.663 -9.099 -1.747 1.00 0.00 LIG
18379ATOM 6964 H23 LIG 1 -1.968 -7.595 -1.157 1.00 0.00 LIG
18380ATOM 6965 H24 LIG 1 -9.210 -9.880 -6.210 1.00 0.00 LIG
18381ATOM 6966 H25 LIG 1 -9.472 -9.811 -7.947 1.00 0.00 LIG
18382ATOM 6967 H26 LIG 1 -1.017 -7.219 -3.480 1.00 0.00 LIG
18383ATOM 6968 H27 LIG 1 -1.515 -8.853 -3.875 1.00 0.00 LIG
18384ATOM 6969 H28 LIG 1 -10.925 -11.504 -7.040 1.00 0.00 LIG
18385ATOM 6970 H29 LIG 1 -11.923 -10.158 -7.589 1.00 0.00 LIG
18386ATOM 6971 H30 LIG 1 0.122 -8.160 -1.366 1.00 0.00 LIG
18387ATOM 6972 H31 LIG 1 0.904 -8.368 -2.937 1.00 0.00 LIG
18388ATOM 6973 H32 LIG 1 -12.171 -9.358 -5.259 1.00 0.00 LIG
18389ATOM 6974 H33 LIG 1 -11.060 -10.618 -4.693 1.00 0.00 LIG
18390ATOM 6975 H34 LIG 1 -12.636 -11.060 -5.371 1.00 0.00 LIG
18391ATOM 6976 H35 LIG 1 -0.093 -11.801 -3.019 1.00 0.00 LIG
18392TER
18393REMARK Energy: -58.0074
18394REMARK SimpleFitness: -58.0074
18395REMARK FullFitness: -1950.1436
18396REMARK InterFull: -40.9289
18397REMARK IntraFull: -29.8977
18398REMARK solvFull: -2219.39
18399REMARK surfFull: 340.073
18400REMARK extraFull: 0.0
18401REMARK deltaGcompsolvpol: -2219.39
18402REMARK deltaGcompsolvnonpol: 340.073
18403REMARK deltaGprotsolvpol: -2238.93
18404REMARK deltaGprotsolvnonpol: 342.183
18405REMARK deltaGligsolvpol: -5.23457
18406REMARK deltaGligsolvnonpol: 8.18257
18407REMARK deltaGvdw: -40.9289
18408REMARK deltaGelec: 0.0
18409REMARK deltaG: -7.319347
18410REMARK Cluster: 39
18411REMARK ClusterRank: 1
18412ATOM 6921 O LIG 1 0.074 -11.245 -2.004 1.00 0.00 LIG
18413ATOM 6922 O1 LIG 1 1.978 -10.045 -1.988 1.00 0.00 LIG
18414ATOM 6923 C LIG 1 -6.761 -4.824 -3.499 1.00 0.00 LIG
18415ATOM 6924 C1 LIG 1 -6.079 -3.850 -2.559 1.00 0.00 LIG
18416ATOM 6925 C2 LIG 1 -6.918 -4.219 -4.885 1.00 0.00 LIG
18417ATOM 6926 C3 LIG 1 -4.580 -3.708 -2.797 1.00 0.00 LIG
18418ATOM 6927 C4 LIG 1 -6.628 -5.223 -5.986 1.00 0.00 LIG
18419ATOM 6928 C5 LIG 1 -3.772 -4.811 -2.134 1.00 0.00 LIG
18420ATOM 6929 C6 LIG 1 -7.872 -5.915 -6.513 1.00 0.00 LIG
18421ATOM 6930 C7 LIG 1 -3.375 -5.882 -3.127 1.00 0.00 LIG
18422ATOM 6931 C8 LIG 1 -8.485 -6.868 -5.504 1.00 0.00 LIG
18423ATOM 6932 C9 LIG 1 -2.535 -6.940 -2.447 1.00 0.00 LIG
18424ATOM 6933 C10 LIG 1 -9.588 -7.693 -6.134 1.00 0.00 LIG
18425ATOM 6934 C11 LIG 1 -2.031 -7.905 -3.496 1.00 0.00 LIG
18426ATOM 6935 C12 LIG 1 -9.009 -8.787 -7.010 1.00 0.00 LIG
18427ATOM 6936 C13 LIG 1 -1.439 -9.153 -2.881 1.00 0.00 LIG
18428ATOM 6937 C14 LIG 1 -10.082 -9.747 -7.480 1.00 0.00 LIG
18429ATOM 6938 C15 LIG 1 -0.132 -8.871 -2.152 1.00 0.00 LIG
18430ATOM 6939 C16 LIG 1 -11.017 -9.088 -8.469 1.00 0.00 LIG
18431ATOM 6940 C17 LIG 1 0.764 -10.086 -2.095 1.00 0.00 LIG
18432ATOM 6941 H LIG 1 -7.756 -5.053 -3.106 1.00 0.00 LIG
18433ATOM 6942 H1 LIG 1 -6.215 -5.767 -3.539 1.00 0.00 LIG
18434ATOM 6943 H2 LIG 1 -6.252 -4.155 -1.525 1.00 0.00 LIG
18435ATOM 6944 H3 LIG 1 -6.552 -2.873 -2.687 1.00 0.00 LIG
18436ATOM 6945 H4 LIG 1 -6.221 -3.385 -4.994 1.00 0.00 LIG
18437ATOM 6946 H5 LIG 1 -7.923 -3.803 -5.002 1.00 0.00 LIG
18438ATOM 6947 H6 LIG 1 -4.270 -2.761 -2.347 1.00 0.00 LIG
18439ATOM 6948 H7 LIG 1 -4.345 -3.646 -3.863 1.00 0.00 LIG
18440ATOM 6949 H8 LIG 1 -5.894 -5.960 -5.651 1.00 0.00 LIG
18441ATOM 6950 H9 LIG 1 -6.177 -4.683 -6.823 1.00 0.00 LIG
18442ATOM 6951 H10 LIG 1 -4.321 -5.248 -1.298 1.00 0.00 LIG
18443ATOM 6952 H11 LIG 1 -2.856 -4.377 -1.723 1.00 0.00 LIG
18444ATOM 6953 H12 LIG 1 -7.593 -6.461 -7.417 1.00 0.00 LIG
18445ATOM 6954 H13 LIG 1 -8.615 -5.168 -6.807 1.00 0.00 LIG
18446ATOM 6955 H14 LIG 1 -2.816 -5.429 -3.949 1.00 0.00 LIG
18447ATOM 6956 H15 LIG 1 -4.256 -6.352 -3.564 1.00 0.00 LIG
18448ATOM 6957 H16 LIG 1 -8.910 -6.295 -4.677 1.00 0.00 LIG
18449ATOM 6958 H17 LIG 1 -7.716 -7.527 -5.091 1.00 0.00 LIG
18450ATOM 6959 H18 LIG 1 -3.140 -7.469 -1.705 1.00 0.00 LIG
18451ATOM 6960 H19 LIG 1 -1.697 -6.477 -1.922 1.00 0.00 LIG
18452ATOM 6961 H20 LIG 1 -10.251 -7.041 -6.708 1.00 0.00 LIG
18453ATOM 6962 H21 LIG 1 -10.184 -8.154 -5.342 1.00 0.00 LIG
18454ATOM 6963 H22 LIG 1 -1.293 -7.413 -4.136 1.00 0.00 LIG
18455ATOM 6964 H23 LIG 1 -2.865 -8.199 -4.135 1.00 0.00 LIG
18456ATOM 6965 H24 LIG 1 -8.266 -9.343 -6.434 1.00 0.00 LIG
18457ATOM 6966 H25 LIG 1 -8.498 -8.358 -7.876 1.00 0.00 LIG
18458ATOM 6967 H26 LIG 1 -1.287 -9.879 -3.685 1.00 0.00 LIG
18459ATOM 6968 H27 LIG 1 -2.157 -9.588 -2.183 1.00 0.00 LIG
18460ATOM 6969 H28 LIG 1 -10.651 -10.121 -6.624 1.00 0.00 LIG
18461ATOM 6970 H29 LIG 1 -9.606 -10.605 -7.961 1.00 0.00 LIG
18462ATOM 6971 H30 LIG 1 -0.321 -8.522 -1.134 1.00 0.00 LIG
18463ATOM 6972 H31 LIG 1 0.421 -8.098 -2.692 1.00 0.00 LIG
18464ATOM 6973 H32 LIG 1 -10.453 -8.663 -9.303 1.00 0.00 LIG
18465ATOM 6974 H33 LIG 1 -11.593 -8.288 -7.998 1.00 0.00 LIG
18466ATOM 6975 H34 LIG 1 -11.722 -9.823 -8.867 1.00 0.00 LIG
18467ATOM 6976 H35 LIG 1 0.699 -11.988 -1.871 1.00 0.00 LIG
18468TER
18469REMARK Energy: -56.4615
18470REMARK SimpleFitness: -56.4615
18471REMARK FullFitness: -1946.5889
18472REMARK InterFull: -37.3986
18473REMARK IntraFull: -32.1784
18474REMARK solvFull: -2216.99
18475REMARK surfFull: 339.978
18476REMARK extraFull: 0.0
18477REMARK deltaGcompsolvpol: -2216.99
18478REMARK deltaGcompsolvnonpol: 339.978
18479REMARK deltaGprotsolvpol: -2238.93
18480REMARK deltaGprotsolvnonpol: 342.183
18481REMARK deltaGligsolvpol: -5.23696
18482REMARK deltaGligsolvnonpol: 8.49966
18483REMARK deltaGvdw: -37.3986
18484REMARK deltaGelec: 0.0
18485REMARK deltaG: -6.8773437
18486REMARK Cluster: 39
18487REMARK ClusterRank: 2
18488ATOM 6921 O LIG 1 1.470 -10.292 -2.080 1.00 0.00 LIG
18489ATOM 6922 O1 LIG 1 1.048 -8.275 -1.121 1.00 0.00 LIG
18490ATOM 6923 C LIG 1 -6.744 -4.749 -3.467 1.00 0.00 LIG
18491ATOM 6924 C1 LIG 1 -5.546 -3.830 -3.666 1.00 0.00 LIG
18492ATOM 6925 C2 LIG 1 -7.274 -5.409 -4.729 1.00 0.00 LIG
18493ATOM 6926 C3 LIG 1 -4.358 -4.440 -4.405 1.00 0.00 LIG
18494ATOM 6927 C4 LIG 1 -7.806 -4.401 -5.729 1.00 0.00 LIG
18495ATOM 6928 C5 LIG 1 -3.925 -5.812 -3.931 1.00 0.00 LIG
18496ATOM 6929 C6 LIG 1 -8.330 -5.084 -6.979 1.00 0.00 LIG
18497ATOM 6930 C7 LIG 1 -3.474 -5.841 -2.489 1.00 0.00 LIG
18498ATOM 6931 C8 LIG 1 -9.459 -6.049 -6.660 1.00 0.00 LIG
18499ATOM 6932 C9 LIG 1 -3.726 -7.229 -1.939 1.00 0.00 LIG
18500ATOM 6933 C10 LIG 1 -10.227 -6.455 -7.902 1.00 0.00 LIG
18501ATOM 6934 C11 LIG 1 -2.865 -8.307 -2.546 1.00 0.00 LIG
18502ATOM 6935 C12 LIG 1 -9.404 -7.283 -8.874 1.00 0.00 LIG
18503ATOM 6936 C13 LIG 1 -1.417 -8.081 -2.210 1.00 0.00 LIG
18504ATOM 6937 C14 LIG 1 -8.915 -8.610 -8.313 1.00 0.00 LIG
18505ATOM 6938 C15 LIG 1 -0.691 -9.399 -2.320 1.00 0.00 LIG
18506ATOM 6939 C16 LIG 1 -10.065 -9.532 -7.973 1.00 0.00 LIG
18507ATOM 6940 C17 LIG 1 0.700 -9.210 -1.823 1.00 0.00 LIG
18508ATOM 6941 H LIG 1 -7.550 -4.175 -3.002 1.00 0.00 LIG
18509ATOM 6942 H1 LIG 1 -6.477 -5.535 -2.757 1.00 0.00 LIG
18510ATOM 6943 H2 LIG 1 -5.215 -3.486 -2.683 1.00 0.00 LIG
18511ATOM 6944 H3 LIG 1 -5.863 -2.932 -4.202 1.00 0.00 LIG
18512ATOM 6945 H4 LIG 1 -8.070 -6.090 -4.420 1.00 0.00 LIG
18513ATOM 6946 H5 LIG 1 -6.506 -6.020 -5.207 1.00 0.00 LIG
18514ATOM 6947 H6 LIG 1 -3.512 -3.754 -4.331 1.00 0.00 LIG
18515ATOM 6948 H7 LIG 1 -4.608 -4.521 -5.466 1.00 0.00 LIG
18516ATOM 6949 H8 LIG 1 -7.016 -3.704 -6.018 1.00 0.00 LIG
18517ATOM 6950 H9 LIG 1 -8.600 -3.814 -5.263 1.00 0.00 LIG
18518ATOM 6951 H10 LIG 1 -3.111 -6.169 -4.568 1.00 0.00 LIG
18519ATOM 6952 H11 LIG 1 -4.747 -6.515 -4.063 1.00 0.00 LIG
18520ATOM 6953 H12 LIG 1 -7.513 -5.618 -7.472 1.00 0.00 LIG
18521ATOM 6954 H13 LIG 1 -8.690 -4.319 -7.673 1.00 0.00 LIG
18522ATOM 6955 H14 LIG 1 -4.043 -5.132 -1.885 1.00 0.00 LIG
18523ATOM 6956 H15 LIG 1 -2.422 -5.554 -2.412 1.00 0.00 LIG
18524ATOM 6957 H16 LIG 1 -10.153 -5.565 -5.974 1.00 0.00 LIG
18525ATOM 6958 H17 LIG 1 -9.080 -6.933 -6.143 1.00 0.00 LIG
18526ATOM 6959 H18 LIG 1 -4.772 -7.493 -2.115 1.00 0.00 LIG
18527ATOM 6960 H19 LIG 1 -3.576 -7.219 -0.859 1.00 0.00 LIG
18528ATOM 6961 H20 LIG 1 -10.572 -5.553 -8.413 1.00 0.00 LIG
18529ATOM 6962 H21 LIG 1 -11.122 -7.007 -7.607 1.00 0.00 LIG
18530ATOM 6963 H22 LIG 1 -2.995 -8.376 -3.629 1.00 0.00 LIG
18531ATOM 6964 H23 LIG 1 -3.180 -9.261 -2.118 1.00 0.00 LIG
18532ATOM 6965 H24 LIG 1 -8.543 -6.699 -9.205 1.00 0.00 LIG
18533ATOM 6966 H25 LIG 1 -10.007 -7.477 -9.765 1.00 0.00 LIG
18534ATOM 6967 H26 LIG 1 -1.342 -7.686 -1.193 1.00 0.00 LIG
18535ATOM 6968 H27 LIG 1 -0.978 -7.337 -2.881 1.00 0.00 LIG
18536ATOM 6969 H28 LIG 1 -8.285 -8.457 -7.433 1.00 0.00 LIG
18537ATOM 6970 H29 LIG 1 -8.292 -9.097 -9.066 1.00 0.00 LIG
18538ATOM 6971 H30 LIG 1 -0.686 -9.742 -3.356 1.00 0.00 LIG
18539ATOM 6972 H31 LIG 1 -1.176 -10.147 -1.693 1.00 0.00 LIG
18540ATOM 6973 H32 LIG 1 -10.722 -9.661 -8.837 1.00 0.00 LIG
18541ATOM 6974 H33 LIG 1 -10.656 -9.139 -7.142 1.00 0.00 LIG
18542ATOM 6975 H34 LIG 1 -9.684 -10.514 -7.680 1.00 0.00 LIG
18543ATOM 6976 H35 LIG 1 2.357 -10.170 -1.681 1.00 0.00 LIG
18544TER
18545REMARK Energy: -53.0256
18546REMARK SimpleFitness: -53.0256
18547REMARK FullFitness: -1944.5948
18548REMARK InterFull: -36.4615
18549REMARK IntraFull: -29.6813
18550REMARK solvFull: -2218.3
18551REMARK surfFull: 339.848
18552REMARK extraFull: 0.0
18553REMARK deltaGcompsolvpol: -2218.3
18554REMARK deltaGcompsolvnonpol: 339.848
18555REMARK deltaGprotsolvpol: -2238.93
18556REMARK deltaGprotsolvnonpol: 342.183
18557REMARK deltaGligsolvpol: -5.23742
18558REMARK deltaGligsolvnonpol: 8.38026
18559REMARK deltaGvdw: -36.4615
18560REMARK deltaGelec: 0.0
18561REMARK deltaG: -6.8698444
18562REMARK Cluster: 39
18563REMARK ClusterRank: 3
18564ATOM 6921 O LIG 1 0.673 -10.265 -1.889 1.00 0.00 LIG
18565ATOM 6922 O1 LIG 1 0.314 -8.224 -0.982 1.00 0.00 LIG
18566ATOM 6923 C LIG 1 -6.681 -3.340 -4.724 1.00 0.00 LIG
18567ATOM 6924 C1 LIG 1 -6.220 -3.525 -3.297 1.00 0.00 LIG
18568ATOM 6925 C2 LIG 1 -8.111 -3.764 -4.864 1.00 0.00 LIG
18569ATOM 6926 C3 LIG 1 -4.744 -3.212 -3.218 1.00 0.00 LIG
18570ATOM 6927 C4 LIG 1 -8.243 -5.223 -5.253 1.00 0.00 LIG
18571ATOM 6928 C5 LIG 1 -3.952 -4.402 -3.705 1.00 0.00 LIG
18572ATOM 6929 C6 LIG 1 -7.976 -5.411 -6.734 1.00 0.00 LIG
18573ATOM 6930 C7 LIG 1 -3.663 -5.313 -2.546 1.00 0.00 LIG
18574ATOM 6931 C8 LIG 1 -8.772 -6.584 -7.270 1.00 0.00 LIG
18575ATOM 6932 C9 LIG 1 -3.166 -6.626 -3.080 1.00 0.00 LIG
18576ATOM 6933 C10 LIG 1 -8.261 -7.902 -6.724 1.00 0.00 LIG
18577ATOM 6934 C11 LIG 1 -2.741 -7.461 -1.907 1.00 0.00 LIG
18578ATOM 6935 C12 LIG 1 -9.113 -9.064 -7.196 1.00 0.00 LIG
18579ATOM 6936 C13 LIG 1 -2.374 -8.850 -2.346 1.00 0.00 LIG
18580ATOM 6937 C14 LIG 1 -10.438 -9.116 -6.456 1.00 0.00 LIG
18581ATOM 6938 C15 LIG 1 -0.977 -8.913 -2.919 1.00 0.00 LIG
18582ATOM 6939 C16 LIG 1 -11.587 -8.834 -7.397 1.00 0.00 LIG
18583ATOM 6940 C17 LIG 1 0.068 -9.055 -1.841 1.00 0.00 LIG
18584ATOM 6941 H LIG 1 -6.057 -3.901 -5.421 1.00 0.00 LIG
18585ATOM 6942 H1 LIG 1 -6.594 -2.280 -4.979 1.00 0.00 LIG
18586ATOM 6943 H2 LIG 1 -6.421 -4.543 -2.954 1.00 0.00 LIG
18587ATOM 6944 H3 LIG 1 -6.779 -2.843 -2.654 1.00 0.00 LIG
18588ATOM 6945 H4 LIG 1 -8.592 -3.147 -5.626 1.00 0.00 LIG
18589ATOM 6946 H5 LIG 1 -8.625 -3.585 -3.918 1.00 0.00 LIG
18590ATOM 6947 H6 LIG 1 -4.460 -2.980 -2.188 1.00 0.00 LIG
18591ATOM 6948 H7 LIG 1 -4.524 -2.337 -3.835 1.00 0.00 LIG
18592ATOM 6949 H8 LIG 1 -9.264 -5.545 -5.038 1.00 0.00 LIG
18593ATOM 6950 H9 LIG 1 -7.570 -5.847 -4.658 1.00 0.00 LIG
18594ATOM 6951 H10 LIG 1 -3.008 -4.073 -4.128 1.00 0.00 LIG
18595ATOM 6952 H11 LIG 1 -4.484 -4.949 -4.487 1.00 0.00 LIG
18596ATOM 6953 H12 LIG 1 -6.907 -5.559 -6.912 1.00 0.00 LIG
18597ATOM 6954 H13 LIG 1 -8.280 -4.513 -7.278 1.00 0.00 LIG
18598ATOM 6955 H14 LIG 1 -4.563 -5.478 -1.950 1.00 0.00 LIG
18599ATOM 6956 H15 LIG 1 -2.913 -4.857 -1.893 1.00 0.00 LIG
18600ATOM 6957 H16 LIG 1 -8.703 -6.600 -8.361 1.00 0.00 LIG
18601ATOM 6958 H17 LIG 1 -9.825 -6.445 -7.013 1.00 0.00 LIG
18602ATOM 6959 H18 LIG 1 -2.333 -6.472 -3.769 1.00 0.00 LIG
18603ATOM 6960 H19 LIG 1 -3.966 -7.124 -3.631 1.00 0.00 LIG
18604ATOM 6961 H20 LIG 1 -8.231 -7.897 -5.632 1.00 0.00 LIG
18605ATOM 6962 H21 LIG 1 -7.237 -8.045 -7.079 1.00 0.00 LIG
18606ATOM 6963 H22 LIG 1 -3.567 -7.515 -1.192 1.00 0.00 LIG
18607ATOM 6964 H23 LIG 1 -1.892 -6.986 -1.416 1.00 0.00 LIG
18608ATOM 6965 H24 LIG 1 -8.569 -9.990 -6.992 1.00 0.00 LIG
18609ATOM 6966 H25 LIG 1 -9.270 -9.005 -8.276 1.00 0.00 LIG
18610ATOM 6967 H26 LIG 1 -3.083 -9.157 -3.115 1.00 0.00 LIG
18611ATOM 6968 H27 LIG 1 -2.471 -9.535 -1.500 1.00 0.00 LIG
18612ATOM 6969 H28 LIG 1 -10.450 -8.405 -5.625 1.00 0.00 LIG
18613ATOM 6970 H29 LIG 1 -10.575 -10.116 -6.034 1.00 0.00 LIG
18614ATOM 6971 H30 LIG 1 -0.735 -8.035 -3.522 1.00 0.00 LIG
18615ATOM 6972 H31 LIG 1 -0.927 -9.784 -3.579 1.00 0.00 LIG
18616ATOM 6973 H32 LIG 1 -11.601 -9.562 -8.212 1.00 0.00 LIG
18617ATOM 6974 H33 LIG 1 -11.494 -7.835 -7.831 1.00 0.00 LIG
18618ATOM 6975 H34 LIG 1 -12.539 -8.893 -6.862 1.00 0.00 LIG
18619ATOM 6976 H35 LIG 1 1.311 -10.348 -1.150 1.00 0.00 LIG
18620TER
18621REMARK Energy: -41.1879
18622REMARK SimpleFitness: -41.1879
18623REMARK FullFitness: -1936.0674
18624REMARK InterFull: -35.2361
18625REMARK IntraFull: -19.6294
18626REMARK solvFull: -2220.9
18627REMARK surfFull: 339.698
18628REMARK extraFull: 0.0
18629REMARK deltaGcompsolvpol: -2220.9
18630REMARK deltaGcompsolvnonpol: 339.698
18631REMARK deltaGprotsolvpol: -2238.93
18632REMARK deltaGprotsolvnonpol: 342.183
18633REMARK deltaGligsolvpol: -5.23357
18634REMARK deltaGligsolvnonpol: 8.66673
18635REMARK deltaGvdw: -35.2361
18636REMARK deltaGelec: 0.0
18637REMARK deltaG: -6.954558
18638REMARK Cluster: 39
18639REMARK ClusterRank: 4
18640ATOM 6921 O LIG 1 -0.364 -10.677 -2.907 1.00 0.00 LIG
18641ATOM 6922 O1 LIG 1 1.514 -10.090 -1.818 1.00 0.00 LIG
18642ATOM 6923 C LIG 1 -6.862 -3.601 -4.779 1.00 0.00 LIG
18643ATOM 6924 C1 LIG 1 -6.624 -3.921 -3.307 1.00 0.00 LIG
18644ATOM 6925 C2 LIG 1 -6.559 -4.789 -5.675 1.00 0.00 LIG
18645ATOM 6926 C3 LIG 1 -5.191 -3.736 -2.795 1.00 0.00 LIG
18646ATOM 6927 C4 LIG 1 -6.755 -4.528 -7.160 1.00 0.00 LIG
18647ATOM 6928 C5 LIG 1 -4.120 -4.707 -3.288 1.00 0.00 LIG
18648ATOM 6929 C6 LIG 1 -8.165 -4.173 -7.587 1.00 0.00 LIG
18649ATOM 6930 C7 LIG 1 -4.524 -6.173 -3.146 1.00 0.00 LIG
18650ATOM 6931 C8 LIG 1 -9.203 -5.258 -7.346 1.00 0.00 LIG
18651ATOM 6932 C9 LIG 1 -3.625 -6.960 -2.218 1.00 0.00 LIG
18652ATOM 6933 C10 LIG 1 -9.029 -6.480 -8.236 1.00 0.00 LIG
18653ATOM 6934 C11 LIG 1 -2.295 -7.287 -2.857 1.00 0.00 LIG
18654ATOM 6935 C12 LIG 1 -8.238 -7.630 -7.631 1.00 0.00 LIG
18655ATOM 6936 C13 LIG 1 -1.539 -8.226 -1.949 1.00 0.00 LIG
18656ATOM 6937 C14 LIG 1 -8.987 -8.360 -6.534 1.00 0.00 LIG
18657ATOM 6938 C15 LIG 1 -0.102 -8.397 -2.390 1.00 0.00 LIG
18658ATOM 6939 C16 LIG 1 -8.524 -7.916 -5.167 1.00 0.00 LIG
18659ATOM 6940 C17 LIG 1 0.400 -9.804 -2.214 1.00 0.00 LIG
18660ATOM 6941 H LIG 1 -6.292 -2.718 -5.067 1.00 0.00 LIG
18661ATOM 6942 H1 LIG 1 -7.919 -3.348 -4.896 1.00 0.00 LIG
18662ATOM 6943 H2 LIG 1 -7.004 -4.917 -3.081 1.00 0.00 LIG
18663ATOM 6944 H3 LIG 1 -7.245 -3.230 -2.732 1.00 0.00 LIG
18664ATOM 6945 H4 LIG 1 -7.171 -5.630 -5.361 1.00 0.00 LIG
18665ATOM 6946 H5 LIG 1 -5.521 -5.091 -5.546 1.00 0.00 LIG
18666ATOM 6947 H6 LIG 1 -5.222 -3.819 -1.705 1.00 0.00 LIG
18667ATOM 6948 H7 LIG 1 -4.866 -2.716 -3.021 1.00 0.00 LIG
18668ATOM 6949 H8 LIG 1 -6.425 -5.409 -7.708 1.00 0.00 LIG
18669ATOM 6950 H9 LIG 1 -6.092 -3.724 -7.467 1.00 0.00 LIG
18670ATOM 6951 H10 LIG 1 -3.192 -4.511 -2.742 1.00 0.00 LIG
18671ATOM 6952 H11 LIG 1 -3.909 -4.489 -4.338 1.00 0.00 LIG
18672ATOM 6953 H12 LIG 1 -8.152 -3.936 -8.655 1.00 0.00 LIG
18673ATOM 6954 H13 LIG 1 -8.478 -3.262 -7.073 1.00 0.00 LIG
18674ATOM 6955 H14 LIG 1 -4.499 -6.638 -4.132 1.00 0.00 LIG
18675ATOM 6956 H15 LIG 1 -5.544 -6.267 -2.775 1.00 0.00 LIG
18676ATOM 6957 H16 LIG 1 -10.171 -4.823 -7.600 1.00 0.00 LIG
18677ATOM 6958 H17 LIG 1 -9.255 -5.513 -6.290 1.00 0.00 LIG
18678ATOM 6959 H18 LIG 1 -4.124 -7.899 -1.957 1.00 0.00 LIG
18679ATOM 6960 H19 LIG 1 -3.473 -6.408 -1.287 1.00 0.00 LIG
18680ATOM 6961 H20 LIG 1 -8.557 -6.171 -9.172 1.00 0.00 LIG
18681ATOM 6962 H21 LIG 1 -10.022 -6.860 -8.492 1.00 0.00 LIG
18682ATOM 6963 H22 LIG 1 -1.719 -6.372 -2.993 1.00 0.00 LIG
18683ATOM 6964 H23 LIG 1 -2.441 -7.751 -3.837 1.00 0.00 LIG
18684ATOM 6965 H24 LIG 1 -7.264 -7.299 -7.268 1.00 0.00 LIG
18685ATOM 6966 H25 LIG 1 -8.049 -8.349 -8.434 1.00 0.00 LIG
18686ATOM 6967 H26 LIG 1 -2.084 -9.172 -1.863 1.00 0.00 LIG
18687ATOM 6968 H27 LIG 1 -1.508 -7.780 -0.959 1.00 0.00 LIG
18688ATOM 6969 H28 LIG 1 -8.772 -9.428 -6.624 1.00 0.00 LIG
18689ATOM 6970 H29 LIG 1 -10.067 -8.230 -6.634 1.00 0.00 LIG
18690ATOM 6971 H30 LIG 1 0.538 -7.762 -1.772 1.00 0.00 LIG
18691ATOM 6972 H31 LIG 1 0.019 -8.089 -3.431 1.00 0.00 LIG
18692ATOM 6973 H32 LIG 1 -8.907 -6.927 -4.914 1.00 0.00 LIG
18693ATOM 6974 H33 LIG 1 -7.435 -7.892 -5.109 1.00 0.00 LIG
18694ATOM 6975 H34 LIG 1 -8.881 -8.606 -4.411 1.00 0.00 LIG
18695ATOM 6976 H35 LIG 1 0.082 -11.550 -2.924 1.00 0.00 LIG
18696TER
18697REMARK Energy: -53.4818
18698REMARK SimpleFitness: -53.4818
18699REMARK FullFitness: -1949.8157
18700REMARK InterFull: -43.2844
18701REMARK IntraFull: -23.7243
18702REMARK solvFull: -2222.64
18703REMARK surfFull: 339.833
18704REMARK extraFull: 0.0
18705REMARK deltaGcompsolvpol: -2222.64
18706REMARK deltaGcompsolvnonpol: 339.833
18707REMARK deltaGprotsolvpol: -2238.93
18708REMARK deltaGprotsolvnonpol: 342.183
18709REMARK deltaGligsolvpol: -5.32204
18710REMARK deltaGligsolvnonpol: 8.22882
18711REMARK deltaGvdw: -43.2844
18712REMARK deltaGelec: 0.0
18713REMARK deltaG: -7.762802
18714REMARK Cluster: 40
18715REMARK ClusterRank: 0
18716ATOM 6921 O LIG 1 3.622 -11.701 -1.209 1.00 0.00 LIG
18717ATOM 6922 O1 LIG 1 2.837 -12.924 0.511 1.00 0.00 LIG
18718ATOM 6923 C LIG 1 -3.192 -6.581 -3.792 1.00 0.00 LIG
18719ATOM 6924 C1 LIG 1 -2.061 -7.569 -4.022 1.00 0.00 LIG
18720ATOM 6925 C2 LIG 1 -2.967 -5.629 -2.633 1.00 0.00 LIG
18721ATOM 6926 C3 LIG 1 -2.155 -8.797 -3.144 1.00 0.00 LIG
18722ATOM 6927 C4 LIG 1 -3.765 -4.360 -2.869 1.00 0.00 LIG
18723ATOM 6928 C5 LIG 1 -1.316 -8.704 -1.885 1.00 0.00 LIG
18724ATOM 6929 C6 LIG 1 -5.227 -4.572 -2.530 1.00 0.00 LIG
18725ATOM 6930 C7 LIG 1 0.182 -8.673 -2.128 1.00 0.00 LIG
18726ATOM 6931 C8 LIG 1 -6.153 -3.915 -3.532 1.00 0.00 LIG
18727ATOM 6932 C9 LIG 1 0.896 -9.980 -1.821 1.00 0.00 LIG
18728ATOM 6933 C10 LIG 1 -6.362 -4.841 -4.712 1.00 0.00 LIG
18729ATOM 6934 C11 LIG 1 0.360 -11.191 -2.558 1.00 0.00 LIG
18730ATOM 6935 C12 LIG 1 -7.426 -4.277 -5.628 1.00 0.00 LIG
18731ATOM 6936 C13 LIG 1 1.430 -12.232 -2.837 1.00 0.00 LIG
18732ATOM 6937 C14 LIG 1 -7.754 -5.238 -6.753 1.00 0.00 LIG
18733ATOM 6938 C15 LIG 1 1.746 -13.106 -1.627 1.00 0.00 LIG
18734ATOM 6939 C16 LIG 1 -8.585 -6.401 -6.258 1.00 0.00 LIG
18735ATOM 6940 C17 LIG 1 2.706 -12.513 -0.629 1.00 0.00 LIG
18736ATOM 6941 H LIG 1 -4.136 -7.111 -3.650 1.00 0.00 LIG
18737ATOM 6942 H1 LIG 1 -3.297 -5.991 -4.705 1.00 0.00 LIG
18738ATOM 6943 H2 LIG 1 -1.091 -7.086 -3.914 1.00 0.00 LIG
18739ATOM 6944 H3 LIG 1 -2.134 -7.904 -5.060 1.00 0.00 LIG
18740ATOM 6945 H4 LIG 1 -1.909 -5.373 -2.564 1.00 0.00 LIG
18741ATOM 6946 H5 LIG 1 -3.254 -6.098 -1.687 1.00 0.00 LIG
18742ATOM 6947 H6 LIG 1 -1.830 -9.664 -3.722 1.00 0.00 LIG
18743ATOM 6948 H7 LIG 1 -3.199 -8.964 -2.869 1.00 0.00 LIG
18744ATOM 6949 H8 LIG 1 -3.647 -4.032 -3.906 1.00 0.00 LIG
18745ATOM 6950 H9 LIG 1 -3.371 -3.564 -2.231 1.00 0.00 LIG
18746ATOM 6951 H10 LIG 1 -1.564 -9.548 -1.243 1.00 0.00 LIG
18747ATOM 6952 H11 LIG 1 -1.599 -7.795 -1.351 1.00 0.00 LIG
18748ATOM 6953 H12 LIG 1 -5.412 -4.142 -1.543 1.00 0.00 LIG
18749ATOM 6954 H13 LIG 1 -5.459 -5.637 -2.470 1.00 0.00 LIG
18750ATOM 6955 H14 LIG 1 0.615 -7.914 -1.471 1.00 0.00 LIG
18751ATOM 6956 H15 LIG 1 0.407 -8.359 -3.146 1.00 0.00 LIG
18752ATOM 6957 H16 LIG 1 -5.753 -2.952 -3.859 1.00 0.00 LIG
18753ATOM 6958 H17 LIG 1 -7.121 -3.733 -3.055 1.00 0.00 LIG
18754ATOM 6959 H18 LIG 1 0.835 -10.175 -0.749 1.00 0.00 LIG
18755ATOM 6960 H19 LIG 1 1.952 -9.848 -2.063 1.00 0.00 LIG
18756ATOM 6961 H20 LIG 1 -6.659 -5.826 -4.344 1.00 0.00 LIG
18757ATOM 6962 H21 LIG 1 -5.427 -4.972 -5.265 1.00 0.00 LIG
18758ATOM 6963 H22 LIG 1 -0.070 -10.881 -3.511 1.00 0.00 LIG
18759ATOM 6964 H23 LIG 1 -0.433 -11.647 -1.967 1.00 0.00 LIG
18760ATOM 6965 H24 LIG 1 -7.059 -3.338 -6.052 1.00 0.00 LIG
18761ATOM 6966 H25 LIG 1 -8.331 -4.054 -5.055 1.00 0.00 LIG
18762ATOM 6967 H26 LIG 1 2.319 -11.756 -3.260 1.00 0.00 LIG
18763ATOM 6968 H27 LIG 1 1.034 -12.894 -3.612 1.00 0.00 LIG
18764ATOM 6969 H28 LIG 1 -6.835 -5.607 -7.218 1.00 0.00 LIG
18765ATOM 6970 H29 LIG 1 -8.325 -4.706 -7.520 1.00 0.00 LIG
18766ATOM 6971 H30 LIG 1 2.195 -14.041 -1.973 1.00 0.00 LIG
18767ATOM 6972 H31 LIG 1 0.821 -13.344 -1.096 1.00 0.00 LIG
18768ATOM 6973 H32 LIG 1 -9.494 -6.034 -5.768 1.00 0.00 LIG
18769ATOM 6974 H33 LIG 1 -8.025 -7.011 -5.544 1.00 0.00 LIG
18770ATOM 6975 H34 LIG 1 -8.877 -7.041 -7.093 1.00 0.00 LIG
18771ATOM 6976 H35 LIG 1 4.302 -11.448 -0.551 1.00 0.00 LIG
18772TER
18773REMARK Energy: -46.9497
18774REMARK SimpleFitness: -46.9497
18775REMARK FullFitness: -1945.3927
18776REMARK InterFull: -36.8934
18777REMARK IntraFull: -24.0172
18778REMARK solvFull: -2224.57
18779REMARK surfFull: 340.088
18780REMARK extraFull: 0.0
18781REMARK deltaGcompsolvpol: -2224.57
18782REMARK deltaGcompsolvnonpol: 340.088
18783REMARK deltaGprotsolvpol: -2238.93
18784REMARK deltaGprotsolvnonpol: 342.183
18785REMARK deltaGligsolvpol: -4.1428
18786REMARK deltaGligsolvnonpol: 8.09252
18787REMARK deltaGvdw: -36.8934
18788REMARK deltaGelec: 0.0
18789REMARK deltaG: -7.311492
18790REMARK Cluster: 41
18791REMARK ClusterRank: 0
18792ATOM 6921 O LIG 1 4.243 -14.142 -4.388 1.00 0.00 LIG
18793ATOM 6922 O1 LIG 1 3.130 -15.424 -2.875 1.00 0.00 LIG
18794ATOM 6923 C LIG 1 1.839 -10.940 -2.259 1.00 0.00 LIG
18795ATOM 6924 C1 LIG 1 1.615 -12.331 -2.816 1.00 0.00 LIG
18796ATOM 6925 C2 LIG 1 0.664 -10.456 -1.451 1.00 0.00 LIG
18797ATOM 6926 C3 LIG 1 0.397 -12.372 -3.720 1.00 0.00 LIG
18798ATOM 6927 C4 LIG 1 0.454 -8.956 -1.533 1.00 0.00 LIG
18799ATOM 6928 C5 LIG 1 0.605 -13.297 -4.894 1.00 0.00 LIG
18800ATOM 6929 C6 LIG 1 -0.464 -8.582 -2.678 1.00 0.00 LIG
18801ATOM 6930 C7 LIG 1 0.079 -14.667 -4.568 1.00 0.00 LIG
18802ATOM 6931 C8 LIG 1 -1.662 -7.824 -2.164 1.00 0.00 LIG
18803ATOM 6932 C9 LIG 1 0.141 -15.591 -5.768 1.00 0.00 LIG
18804ATOM 6933 C10 LIG 1 -2.572 -7.445 -3.310 1.00 0.00 LIG
18805ATOM 6934 C11 LIG 1 1.258 -16.604 -5.634 1.00 0.00 LIG
18806ATOM 6935 C12 LIG 1 -3.704 -6.562 -2.823 1.00 0.00 LIG
18807ATOM 6936 C13 LIG 1 2.588 -16.042 -6.096 1.00 0.00 LIG
18808ATOM 6937 C14 LIG 1 -3.230 -5.139 -2.610 1.00 0.00 LIG
18809ATOM 6938 C15 LIG 1 3.655 -16.317 -5.054 1.00 0.00 LIG
18810ATOM 6939 C16 LIG 1 -4.372 -4.274 -2.139 1.00 0.00 LIG
18811ATOM 6940 C17 LIG 1 3.637 -15.280 -3.976 1.00 0.00 LIG
18812ATOM 6941 H LIG 1 2.031 -10.240 -3.061 1.00 0.00 LIG
18813ATOM 6942 H1 LIG 1 2.735 -10.940 -1.632 1.00 0.00 LIG
18814ATOM 6943 H2 LIG 1 1.498 -13.053 -2.003 1.00 0.00 LIG
18815ATOM 6944 H3 LIG 1 2.505 -12.610 -3.379 1.00 0.00 LIG
18816ATOM 6945 H4 LIG 1 0.894 -10.720 -0.419 1.00 0.00 LIG
18817ATOM 6946 H5 LIG 1 -0.268 -10.962 -1.702 1.00 0.00 LIG
18818ATOM 6947 H6 LIG 1 0.193 -11.375 -4.105 1.00 0.00 LIG
18819ATOM 6948 H7 LIG 1 -0.485 -12.674 -3.150 1.00 0.00 LIG
18820ATOM 6949 H8 LIG 1 1.414 -8.448 -1.629 1.00 0.00 LIG
18821ATOM 6950 H9 LIG 1 0.000 -8.613 -0.604 1.00 0.00 LIG
18822ATOM 6951 H10 LIG 1 1.655 -13.328 -5.192 1.00 0.00 LIG
18823ATOM 6952 H11 LIG 1 0.036 -12.913 -5.739 1.00 0.00 LIG
18824ATOM 6953 H12 LIG 1 -0.801 -9.472 -3.216 1.00 0.00 LIG
18825ATOM 6954 H13 LIG 1 0.077 -7.948 -3.384 1.00 0.00 LIG
18826ATOM 6955 H14 LIG 1 -0.969 -14.545 -4.284 1.00 0.00 LIG
18827ATOM 6956 H15 LIG 1 0.604 -15.092 -3.709 1.00 0.00 LIG
18828ATOM 6957 H16 LIG 1 -1.325 -6.940 -1.621 1.00 0.00 LIG
18829ATOM 6958 H17 LIG 1 -2.218 -8.451 -1.466 1.00 0.00 LIG
18830ATOM 6959 H18 LIG 1 0.247 -15.021 -6.691 1.00 0.00 LIG
18831ATOM 6960 H19 LIG 1 -0.803 -16.139 -5.824 1.00 0.00 LIG
18832ATOM 6961 H20 LIG 1 -2.982 -8.361 -3.742 1.00 0.00 LIG
18833ATOM 6962 H21 LIG 1 -2.007 -6.937 -4.095 1.00 0.00 LIG
18834ATOM 6963 H22 LIG 1 1.019 -17.469 -6.259 1.00 0.00 LIG
18835ATOM 6964 H23 LIG 1 1.315 -16.959 -4.601 1.00 0.00 LIG
18836ATOM 6965 H24 LIG 1 -4.120 -6.964 -1.896 1.00 0.00 LIG
18837ATOM 6966 H25 LIG 1 -4.504 -6.558 -3.568 1.00 0.00 LIG
18838ATOM 6967 H26 LIG 1 2.513 -14.976 -6.325 1.00 0.00 LIG
18839ATOM 6968 H27 LIG 1 2.867 -16.548 -7.024 1.00 0.00 LIG
18840ATOM 6969 H28 LIG 1 -2.841 -4.742 -3.550 1.00 0.00 LIG
18841ATOM 6970 H29 LIG 1 -2.422 -5.103 -1.875 1.00 0.00 LIG
18842ATOM 6971 H30 LIG 1 4.652 -16.308 -5.497 1.00 0.00 LIG
18843ATOM 6972 H31 LIG 1 3.516 -17.300 -4.597 1.00 0.00 LIG
18844ATOM 6973 H32 LIG 1 -4.733 -4.615 -1.166 1.00 0.00 LIG
18845ATOM 6974 H33 LIG 1 -5.202 -4.313 -2.849 1.00 0.00 LIG
18846ATOM 6975 H34 LIG 1 -4.046 -3.235 -2.041 1.00 0.00 LIG
18847ATOM 6976 H35 LIG 1 4.186 -13.460 -3.687 1.00 0.00 LIG
18848TER
18849REMARK Energy: -46.9484
18850REMARK SimpleFitness: -46.9484
18851REMARK FullFitness: -1945.3785
18852REMARK InterFull: -36.9128
18853REMARK IntraFull: -23.9728
18854REMARK solvFull: -2224.58
18855REMARK surfFull: 340.087
18856REMARK extraFull: 0.0
18857REMARK deltaGcompsolvpol: -2224.58
18858REMARK deltaGcompsolvnonpol: 340.087
18859REMARK deltaGprotsolvpol: -2238.93
18860REMARK deltaGprotsolvnonpol: 342.183
18861REMARK deltaGligsolvpol: -4.1543
18862REMARK deltaGligsolvnonpol: 8.09271
18863REMARK deltaGvdw: -36.9128
18864REMARK deltaGelec: 0.0
18865REMARK deltaG: -7.3133492
18866REMARK Cluster: 41
18867REMARK ClusterRank: 1
18868ATOM 6921 O LIG 1 4.232 -14.170 -4.385 1.00 0.00 LIG
18869ATOM 6922 O1 LIG 1 3.119 -15.440 -2.862 1.00 0.00 LIG
18870ATOM 6923 C LIG 1 1.846 -10.940 -2.260 1.00 0.00 LIG
18871ATOM 6924 C1 LIG 1 1.628 -12.329 -2.827 1.00 0.00 LIG
18872ATOM 6925 C2 LIG 1 0.669 -10.465 -1.451 1.00 0.00 LIG
18873ATOM 6926 C3 LIG 1 0.407 -12.373 -3.726 1.00 0.00 LIG
18874ATOM 6927 C4 LIG 1 0.451 -8.966 -1.527 1.00 0.00 LIG
18875ATOM 6928 C5 LIG 1 0.611 -13.299 -4.899 1.00 0.00 LIG
18876ATOM 6929 C6 LIG 1 -0.464 -8.591 -2.674 1.00 0.00 LIG
18877ATOM 6930 C7 LIG 1 0.079 -14.667 -4.570 1.00 0.00 LIG
18878ATOM 6931 C8 LIG 1 -1.656 -7.822 -2.163 1.00 0.00 LIG
18879ATOM 6932 C9 LIG 1 0.133 -15.591 -5.771 1.00 0.00 LIG
18880ATOM 6933 C10 LIG 1 -2.566 -7.442 -3.308 1.00 0.00 LIG
18881ATOM 6934 C11 LIG 1 1.238 -16.617 -5.638 1.00 0.00 LIG
18882ATOM 6935 C12 LIG 1 -3.697 -6.559 -2.819 1.00 0.00 LIG
18883ATOM 6936 C13 LIG 1 2.576 -16.067 -6.092 1.00 0.00 LIG
18884ATOM 6937 C14 LIG 1 -3.222 -5.135 -2.611 1.00 0.00 LIG
18885ATOM 6938 C15 LIG 1 3.633 -16.346 -5.040 1.00 0.00 LIG
18886ATOM 6939 C16 LIG 1 -4.359 -4.275 -2.118 1.00 0.00 LIG
18887ATOM 6940 C17 LIG 1 3.618 -15.302 -3.968 1.00 0.00 LIG
18888ATOM 6941 H LIG 1 2.037 -10.234 -3.057 1.00 0.00 LIG
18889ATOM 6942 H1 LIG 1 2.741 -10.941 -1.632 1.00 0.00 LIG
18890ATOM 6943 H2 LIG 1 1.520 -13.057 -2.018 1.00 0.00 LIG
18891ATOM 6944 H3 LIG 1 2.518 -12.597 -3.396 1.00 0.00 LIG
18892ATOM 6945 H4 LIG 1 0.898 -10.733 -0.420 1.00 0.00 LIG
18893ATOM 6946 H5 LIG 1 -0.261 -10.975 -1.704 1.00 0.00 LIG
18894ATOM 6947 H6 LIG 1 0.200 -11.377 -4.111 1.00 0.00 LIG
18895ATOM 6948 H7 LIG 1 -0.473 -12.675 -3.151 1.00 0.00 LIG
18896ATOM 6949 H8 LIG 1 1.409 -8.451 -1.615 1.00 0.00 LIG
18897ATOM 6950 H9 LIG 1 -0.009 -8.631 -0.598 1.00 0.00 LIG
18898ATOM 6951 H10 LIG 1 1.660 -13.336 -5.198 1.00 0.00 LIG
18899ATOM 6952 H11 LIG 1 0.042 -12.914 -5.743 1.00 0.00 LIG
18900ATOM 6953 H12 LIG 1 -0.808 -9.480 -3.208 1.00 0.00 LIG
18901ATOM 6954 H13 LIG 1 0.082 -7.963 -3.383 1.00 0.00 LIG
18902ATOM 6955 H14 LIG 1 -0.967 -14.541 -4.283 1.00 0.00 LIG
18903ATOM 6956 H15 LIG 1 0.605 -15.095 -3.714 1.00 0.00 LIG
18904ATOM 6957 H16 LIG 1 -1.312 -6.937 -1.624 1.00 0.00 LIG
18905ATOM 6958 H17 LIG 1 -2.215 -8.441 -1.460 1.00 0.00 LIG
18906ATOM 6959 H18 LIG 1 0.246 -15.021 -6.694 1.00 0.00 LIG
18907ATOM 6960 H19 LIG 1 -0.817 -16.128 -5.829 1.00 0.00 LIG
18908ATOM 6961 H20 LIG 1 -2.978 -8.358 -3.740 1.00 0.00 LIG
18909ATOM 6962 H21 LIG 1 -2.002 -6.935 -4.094 1.00 0.00 LIG
18910ATOM 6963 H22 LIG 1 0.992 -17.476 -6.268 1.00 0.00 LIG
18911ATOM 6964 H23 LIG 1 1.286 -16.978 -4.607 1.00 0.00 LIG
18912ATOM 6965 H24 LIG 1 -4.107 -6.959 -1.888 1.00 0.00 LIG
18913ATOM 6966 H25 LIG 1 -4.500 -6.557 -3.560 1.00 0.00 LIG
18914ATOM 6967 H26 LIG 1 2.511 -15.002 -6.328 1.00 0.00 LIG
18915ATOM 6968 H27 LIG 1 2.858 -16.582 -7.014 1.00 0.00 LIG
18916ATOM 6969 H28 LIG 1 -2.850 -4.735 -3.558 1.00 0.00 LIG
18917ATOM 6970 H29 LIG 1 -2.402 -5.098 -1.890 1.00 0.00 LIG
18918ATOM 6971 H30 LIG 1 4.634 -16.349 -5.474 1.00 0.00 LIG
18919ATOM 6972 H31 LIG 1 3.480 -17.324 -4.577 1.00 0.00 LIG
18920ATOM 6973 H32 LIG 1 -4.700 -4.619 -1.139 1.00 0.00 LIG
18921ATOM 6974 H33 LIG 1 -5.202 -4.316 -2.813 1.00 0.00 LIG
18922ATOM 6975 H34 LIG 1 -4.035 -3.236 -2.024 1.00 0.00 LIG
18923ATOM 6976 H35 LIG 1 4.185 -13.486 -3.685 1.00 0.00 LIG
18924TER
18925REMARK Energy: -44.8863
18926REMARK SimpleFitness: -44.8863
18927REMARK FullFitness: -1943.6624
18928REMARK InterFull: -30.3186
18929REMARK IntraFull: -26.4439
18930REMARK solvFull: -2226.7
18931REMARK surfFull: 339.8
18932REMARK extraFull: 0.0
18933REMARK deltaGcompsolvpol: -2226.7
18934REMARK deltaGcompsolvnonpol: 339.8
18935REMARK deltaGprotsolvpol: -2238.93
18936REMARK deltaGprotsolvnonpol: 342.183
18937REMARK deltaGligsolvpol: -5.33328
18938REMARK deltaGligsolvnonpol: 8.31509
18939REMARK deltaGvdw: -30.3186
18940REMARK deltaGelec: 0.0
18941REMARK deltaG: -6.7953095
18942REMARK Cluster: 42
18943REMARK ClusterRank: 0
18944ATOM 6921 O LIG 1 2.949 -13.045 0.872 1.00 0.00 LIG
18945ATOM 6922 O1 LIG 1 3.930 -11.758 -0.721 1.00 0.00 LIG
18946ATOM 6923 C LIG 1 -3.133 -8.191 -3.147 1.00 0.00 LIG
18947ATOM 6924 C1 LIG 1 -2.122 -8.574 -2.109 1.00 0.00 LIG
18948ATOM 6925 C2 LIG 1 -2.979 -6.754 -3.568 1.00 0.00 LIG
18949ATOM 6926 C3 LIG 1 -0.843 -9.010 -2.780 1.00 0.00 LIG
18950ATOM 6927 C4 LIG 1 -3.994 -5.920 -2.834 1.00 0.00 LIG
18951ATOM 6928 C5 LIG 1 -0.090 -9.856 -1.795 1.00 0.00 LIG
18952ATOM 6929 C6 LIG 1 -3.981 -4.509 -3.373 1.00 0.00 LIG
18953ATOM 6930 C7 LIG 1 1.182 -10.461 -2.319 1.00 0.00 LIG
18954ATOM 6931 C8 LIG 1 -4.867 -3.620 -2.530 1.00 0.00 LIG
18955ATOM 6932 C9 LIG 1 0.959 -11.671 -3.230 1.00 0.00 LIG
18956ATOM 6933 C10 LIG 1 -6.352 -3.937 -2.652 1.00 0.00 LIG
18957ATOM 6934 C11 LIG 1 0.384 -12.927 -2.603 1.00 0.00 LIG
18958ATOM 6935 C12 LIG 1 -6.964 -3.525 -3.978 1.00 0.00 LIG
18959ATOM 6936 C13 LIG 1 0.984 -13.284 -1.269 1.00 0.00 LIG
18960ATOM 6937 C14 LIG 1 -6.946 -2.022 -4.149 1.00 0.00 LIG
18961ATOM 6938 C15 LIG 1 2.473 -13.553 -1.377 1.00 0.00 LIG
18962ATOM 6939 C16 LIG 1 -7.822 -1.632 -5.307 1.00 0.00 LIG
18963ATOM 6940 C17 LIG 1 3.204 -12.687 -0.405 1.00 0.00 LIG
18964ATOM 6941 H LIG 1 -4.142 -8.362 -2.761 1.00 0.00 LIG
18965ATOM 6942 H1 LIG 1 -2.994 -8.840 -4.014 1.00 0.00 LIG
18966ATOM 6943 H2 LIG 1 -2.525 -9.413 -1.537 1.00 0.00 LIG
18967ATOM 6944 H3 LIG 1 -1.935 -7.753 -1.413 1.00 0.00 LIG
18968ATOM 6945 H4 LIG 1 -3.148 -6.661 -4.644 1.00 0.00 LIG
18969ATOM 6946 H5 LIG 1 -1.973 -6.402 -3.345 1.00 0.00 LIG
18970ATOM 6947 H6 LIG 1 -0.249 -8.145 -3.090 1.00 0.00 LIG
18971ATOM 6948 H7 LIG 1 -1.074 -9.604 -3.667 1.00 0.00 LIG
18972ATOM 6949 H8 LIG 1 -3.770 -5.919 -1.763 1.00 0.00 LIG
18973ATOM 6950 H9 LIG 1 -4.984 -6.363 -2.963 1.00 0.00 LIG
18974ATOM 6951 H10 LIG 1 -0.744 -10.669 -1.504 1.00 0.00 LIG
18975ATOM 6952 H11 LIG 1 0.132 -9.255 -0.909 1.00 0.00 LIG
18976ATOM 6953 H12 LIG 1 -4.292 -4.499 -4.421 1.00 0.00 LIG
18977ATOM 6954 H13 LIG 1 -2.958 -4.128 -3.333 1.00 0.00 LIG
18978ATOM 6955 H14 LIG 1 1.798 -10.734 -1.467 1.00 0.00 LIG
18979ATOM 6956 H15 LIG 1 1.738 -9.689 -2.848 1.00 0.00 LIG
18980ATOM 6957 H16 LIG 1 -4.675 -2.575 -2.786 1.00 0.00 LIG
18981ATOM 6958 H17 LIG 1 -4.573 -3.746 -1.485 1.00 0.00 LIG
18982ATOM 6959 H18 LIG 1 1.919 -11.923 -3.689 1.00 0.00 LIG
18983ATOM 6960 H19 LIG 1 0.289 -11.398 -4.047 1.00 0.00 LIG
18984ATOM 6961 H20 LIG 1 -6.881 -3.415 -1.852 1.00 0.00 LIG
18985ATOM 6962 H21 LIG 1 -6.533 -5.001 -2.495 1.00 0.00 LIG
18986ATOM 6963 H22 LIG 1 0.518 -13.763 -3.295 1.00 0.00 LIG
18987ATOM 6964 H23 LIG 1 -0.688 -12.804 -2.474 1.00 0.00 LIG
18988ATOM 6965 H24 LIG 1 -8.001 -3.871 -4.005 1.00 0.00 LIG
18989ATOM 6966 H25 LIG 1 -6.444 -4.002 -4.812 1.00 0.00 LIG
18990ATOM 6967 H26 LIG 1 0.493 -14.180 -0.897 1.00 0.00 LIG
18991ATOM 6968 H27 LIG 1 0.742 -12.494 -0.552 1.00 0.00 LIG
18992ATOM 6969 H28 LIG 1 -5.926 -1.669 -4.324 1.00 0.00 LIG
18993ATOM 6970 H29 LIG 1 -7.321 -1.537 -3.246 1.00 0.00 LIG
18994ATOM 6971 H30 LIG 1 2.866 -13.339 -2.373 1.00 0.00 LIG
18995ATOM 6972 H31 LIG 1 2.714 -14.598 -1.173 1.00 0.00 LIG
18996ATOM 6973 H32 LIG 1 -8.863 -1.856 -5.070 1.00 0.00 LIG
18997ATOM 6974 H33 LIG 1 -7.545 -2.192 -6.203 1.00 0.00 LIG
18998ATOM 6975 H34 LIG 1 -7.736 -0.562 -5.512 1.00 0.00 LIG
18999ATOM 6976 H35 LIG 1 3.428 -12.446 1.482 1.00 0.00 LIG
19000TER
19001REMARK Energy: -44.2668
19002REMARK SimpleFitness: -44.2668
19003REMARK FullFitness: -1942.8015
19004REMARK InterFull: -38.4325
19005REMARK IntraFull: -20.9201
19006REMARK solvFull: -2223.17
19007REMARK surfFull: 339.721
19008REMARK extraFull: 0.0
19009REMARK deltaGcompsolvpol: -2223.17
19010REMARK deltaGcompsolvnonpol: 339.721
19011REMARK deltaGprotsolvpol: -2238.93
19012REMARK deltaGprotsolvnonpol: 342.183
19013REMARK deltaGligsolvpol: -5.17606
19014REMARK deltaGligsolvnonpol: 8.54693
19015REMARK deltaGvdw: -38.4325
19016REMARK deltaGelec: 0.0
19017REMARK deltaG: -7.3858724
19018REMARK Cluster: 43
19019REMARK ClusterRank: 0
19020ATOM 6921 O LIG 1 -8.727 -1.861 -4.497 1.00 0.00 LIG
19021ATOM 6922 O1 LIG 1 -6.656 -1.499 -5.289 1.00 0.00 LIG
19022ATOM 6923 C LIG 1 -3.076 -4.827 -2.749 1.00 0.00 LIG
19023ATOM 6924 C1 LIG 1 -4.087 -3.952 -2.045 1.00 0.00 LIG
19024ATOM 6925 C2 LIG 1 -3.224 -6.266 -2.329 1.00 0.00 LIG
19025ATOM 6926 C3 LIG 1 -5.195 -3.520 -2.988 1.00 0.00 LIG
19026ATOM 6927 C4 LIG 1 -2.528 -7.156 -3.327 1.00 0.00 LIG
19027ATOM 6928 C5 LIG 1 -6.463 -4.343 -2.847 1.00 0.00 LIG
19028ATOM 6929 C6 LIG 1 -2.657 -8.588 -2.884 1.00 0.00 LIG
19029ATOM 6930 C7 LIG 1 -6.408 -5.629 -3.657 1.00 0.00 LIG
19030ATOM 6931 C8 LIG 1 -1.583 -8.956 -1.886 1.00 0.00 LIG
19031ATOM 6932 C9 LIG 1 -7.662 -5.824 -4.490 1.00 0.00 LIG
19032ATOM 6933 C10 LIG 1 -0.314 -9.296 -2.609 1.00 0.00 LIG
19033ATOM 6934 C11 LIG 1 -7.376 -5.695 -5.978 1.00 0.00 LIG
19034ATOM 6935 C12 LIG 1 0.726 -9.966 -1.742 1.00 0.00 LIG
19035ATOM 6936 C13 LIG 1 -6.899 -4.313 -6.392 1.00 0.00 LIG
19036ATOM 6937 C14 LIG 1 0.689 -11.466 -1.952 1.00 0.00 LIG
19037ATOM 6938 C15 LIG 1 -8.006 -3.279 -6.259 1.00 0.00 LIG
19038ATOM 6939 C16 LIG 1 1.802 -12.133 -1.181 1.00 0.00 LIG
19039ATOM 6940 C17 LIG 1 -7.679 -2.162 -5.293 1.00 0.00 LIG
19040ATOM 6941 H LIG 1 -2.069 -4.499 -2.483 1.00 0.00 LIG
19041ATOM 6942 H1 LIG 1 -3.174 -4.738 -3.835 1.00 0.00 LIG
19042ATOM 6943 H2 LIG 1 -3.563 -3.049 -1.716 1.00 0.00 LIG
19043ATOM 6944 H3 LIG 1 -4.488 -4.441 -1.153 1.00 0.00 LIG
19044ATOM 6945 H4 LIG 1 -4.275 -6.547 -2.263 1.00 0.00 LIG
19045ATOM 6946 H5 LIG 1 -2.801 -6.401 -1.336 1.00 0.00 LIG
19046ATOM 6947 H6 LIG 1 -4.851 -3.512 -4.025 1.00 0.00 LIG
19047ATOM 6948 H7 LIG 1 -5.453 -2.489 -2.745 1.00 0.00 LIG
19048ATOM 6949 H8 LIG 1 -1.478 -6.878 -3.422 1.00 0.00 LIG
19049ATOM 6950 H9 LIG 1 -2.999 -7.028 -4.305 1.00 0.00 LIG
19050ATOM 6951 H10 LIG 1 -7.304 -3.737 -3.182 1.00 0.00 LIG
19051ATOM 6952 H11 LIG 1 -6.649 -4.558 -1.794 1.00 0.00 LIG
19052ATOM 6953 H12 LIG 1 -2.582 -9.245 -3.754 1.00 0.00 LIG
19053ATOM 6954 H13 LIG 1 -3.643 -8.739 -2.436 1.00 0.00 LIG
19054ATOM 6955 H14 LIG 1 -6.324 -6.469 -2.965 1.00 0.00 LIG
19055ATOM 6956 H15 LIG 1 -5.521 -5.654 -4.294 1.00 0.00 LIG
19056ATOM 6957 H16 LIG 1 -1.917 -9.825 -1.322 1.00 0.00 LIG
19057ATOM 6958 H17 LIG 1 -1.396 -8.142 -1.182 1.00 0.00 LIG
19058ATOM 6959 H18 LIG 1 -8.445 -5.128 -4.187 1.00 0.00 LIG
19059ATOM 6960 H19 LIG 1 -8.045 -6.832 -4.310 1.00 0.00 LIG
19060ATOM 6961 H20 LIG 1 0.108 -8.377 -3.025 1.00 0.00 LIG
19061ATOM 6962 H21 LIG 1 -0.568 -9.962 -3.436 1.00 0.00 LIG
19062ATOM 6963 H22 LIG 1 -8.280 -5.945 -6.539 1.00 0.00 LIG
19063ATOM 6964 H23 LIG 1 -6.613 -6.426 -6.256 1.00 0.00 LIG
19064ATOM 6965 H24 LIG 1 0.574 -9.711 -0.691 1.00 0.00 LIG
19065ATOM 6966 H25 LIG 1 1.717 -9.605 -2.028 1.00 0.00 LIG
19066ATOM 6967 H26 LIG 1 -6.600 -4.361 -7.443 1.00 0.00 LIG
19067ATOM 6968 H27 LIG 1 -6.009 -4.045 -5.824 1.00 0.00 LIG
19068ATOM 6969 H28 LIG 1 0.800 -11.694 -3.016 1.00 0.00 LIG
19069ATOM 6970 H29 LIG 1 -0.273 -11.868 -1.628 1.00 0.00 LIG
19070ATOM 6971 H30 LIG 1 -8.922 -3.782 -5.949 1.00 0.00 LIG
19071ATOM 6972 H31 LIG 1 -8.208 -2.816 -7.228 1.00 0.00 LIG
19072ATOM 6973 H32 LIG 1 1.692 -11.939 -0.112 1.00 0.00 LIG
19073ATOM 6974 H33 LIG 1 2.775 -11.749 -1.501 1.00 0.00 LIG
19074ATOM 6975 H34 LIG 1 1.783 -13.214 -1.341 1.00 0.00 LIG
19075ATOM 6976 H35 LIG 1 -8.527 -1.064 -3.960 1.00 0.00 LIG
19076TER
19077REMARK Energy: -35.0592
19078REMARK SimpleFitness: -35.0592
19079REMARK FullFitness: -1938.312
19080REMARK InterFull: -23.9099
19081REMARK IntraFull: -25.4972
19082REMARK solvFull: -2229.1
19083REMARK surfFull: 340.195
19084REMARK extraFull: 0.0
19085REMARK deltaGcompsolvpol: -2229.1
19086REMARK deltaGcompsolvnonpol: 340.195
19087REMARK deltaGprotsolvpol: -2238.93
19088REMARK deltaGprotsolvnonpol: 342.183
19089REMARK deltaGligsolvpol: -5.30237
19090REMARK deltaGligsolvnonpol: 8.04564
19091REMARK deltaGvdw: -23.9099
19092REMARK deltaGelec: 0.0
19093REMARK deltaG: -6.2749686
19094REMARK Cluster: 44
19095REMARK ClusterRank: 0
19096ATOM 6921 O LIG 1 -6.227 0.195 -5.026 1.00 0.00 LIG
19097ATOM 6922 O1 LIG 1 -5.964 2.237 -5.953 1.00 0.00 LIG
19098ATOM 6923 C LIG 1 -3.788 -6.439 -3.587 1.00 0.00 LIG
19099ATOM 6924 C1 LIG 1 -3.770 -5.166 -2.780 1.00 0.00 LIG
19100ATOM 6925 C2 LIG 1 -3.711 -7.671 -2.706 1.00 0.00 LIG
19101ATOM 6926 C3 LIG 1 -4.120 -4.021 -3.707 1.00 0.00 LIG
19102ATOM 6927 C4 LIG 1 -2.366 -7.901 -2.061 1.00 0.00 LIG
19103ATOM 6928 C5 LIG 1 -4.380 -2.748 -2.935 1.00 0.00 LIG
19104ATOM 6929 C6 LIG 1 -1.247 -8.060 -3.063 1.00 0.00 LIG
19105ATOM 6930 C7 LIG 1 -3.126 -2.169 -2.300 1.00 0.00 LIG
19106ATOM 6931 C8 LIG 1 -0.036 -8.674 -2.391 1.00 0.00 LIG
19107ATOM 6932 C9 LIG 1 -2.464 -1.116 -3.157 1.00 0.00 LIG
19108ATOM 6933 C10 LIG 1 -0.190 -10.178 -2.363 1.00 0.00 LIG
19109ATOM 6934 C11 LIG 1 -2.699 0.328 -2.819 1.00 0.00 LIG
19110ATOM 6935 C12 LIG 1 1.099 -10.858 -1.960 1.00 0.00 LIG
19111ATOM 6936 C13 LIG 1 -4.034 0.795 -3.301 1.00 0.00 LIG
19112ATOM 6937 C14 LIG 1 0.921 -12.356 -1.789 1.00 0.00 LIG
19113ATOM 6938 C15 LIG 1 -4.136 1.272 -4.717 1.00 0.00 LIG
19114ATOM 6939 C16 LIG 1 0.608 -13.042 -3.100 1.00 0.00 LIG
19115ATOM 6940 C17 LIG 1 -5.553 1.352 -5.219 1.00 0.00 LIG
19116ATOM 6941 H LIG 1 -2.991 -6.425 -4.335 1.00 0.00 LIG
19117ATOM 6942 H1 LIG 1 -4.732 -6.472 -4.135 1.00 0.00 LIG
19118ATOM 6943 H2 LIG 1 -2.787 -5.022 -2.327 1.00 0.00 LIG
19119ATOM 6944 H3 LIG 1 -4.505 -5.229 -1.974 1.00 0.00 LIG
19120ATOM 6945 H4 LIG 1 -3.946 -8.553 -3.300 1.00 0.00 LIG
19121ATOM 6946 H5 LIG 1 -4.472 -7.604 -1.926 1.00 0.00 LIG
19122ATOM 6947 H6 LIG 1 -5.028 -4.278 -4.259 1.00 0.00 LIG
19123ATOM 6948 H7 LIG 1 -3.331 -3.877 -4.446 1.00 0.00 LIG
19124ATOM 6949 H8 LIG 1 -2.445 -8.812 -1.467 1.00 0.00 LIG
19125ATOM 6950 H9 LIG 1 -2.125 -7.082 -1.386 1.00 0.00 LIG
19126ATOM 6951 H10 LIG 1 -5.103 -2.987 -2.153 1.00 0.00 LIG
19127ATOM 6952 H11 LIG 1 -4.843 -2.012 -3.597 1.00 0.00 LIG
19128ATOM 6953 H12 LIG 1 -0.979 -7.081 -3.460 1.00 0.00 LIG
19129ATOM 6954 H13 LIG 1 -1.571 -8.681 -3.903 1.00 0.00 LIG
19130ATOM 6955 H14 LIG 1 -2.402 -2.966 -2.122 1.00 0.00 LIG
19131ATOM 6956 H15 LIG 1 -3.329 -1.736 -1.328 1.00 0.00 LIG
19132ATOM 6957 H16 LIG 1 0.095 -8.279 -1.379 1.00 0.00 LIG
19133ATOM 6958 H17 LIG 1 0.857 -8.417 -2.962 1.00 0.00 LIG
19134ATOM 6959 H18 LIG 1 -2.632 -1.298 -4.220 1.00 0.00 LIG
19135ATOM 6960 H19 LIG 1 -1.411 -1.239 -2.931 1.00 0.00 LIG
19136ATOM 6961 H20 LIG 1 -0.513 -10.532 -3.344 1.00 0.00 LIG
19137ATOM 6962 H21 LIG 1 -0.972 -10.434 -1.653 1.00 0.00 LIG
19138ATOM 6963 H22 LIG 1 -1.917 0.949 -3.261 1.00 0.00 LIG
19139ATOM 6964 H23 LIG 1 -2.638 0.447 -1.735 1.00 0.00 LIG
19140ATOM 6965 H24 LIG 1 1.427 -10.438 -1.012 1.00 0.00 LIG
19141ATOM 6966 H25 LIG 1 1.878 -10.654 -2.700 1.00 0.00 LIG
19142ATOM 6967 H26 LIG 1 -4.236 1.675 -2.706 1.00 0.00 LIG
19143ATOM 6968 H27 LIG 1 -4.780 0.036 -3.084 1.00 0.00 LIG
19144ATOM 6969 H28 LIG 1 0.121 -12.557 -1.071 1.00 0.00 LIG
19145ATOM 6970 H29 LIG 1 1.842 -12.778 -1.379 1.00 0.00 LIG
19146ATOM 6971 H30 LIG 1 -3.540 0.661 -5.389 1.00 0.00 LIG
19147ATOM 6972 H31 LIG 1 -3.747 2.292 -4.742 1.00 0.00 LIG
19148ATOM 6973 H32 LIG 1 -0.369 -12.737 -3.483 1.00 0.00 LIG
19149ATOM 6974 H33 LIG 1 0.590 -14.126 -2.960 1.00 0.00 LIG
19150ATOM 6975 H34 LIG 1 1.366 -12.800 -3.849 1.00 0.00 LIG
19151ATOM 6976 H35 LIG 1 -7.100 0.245 -5.470 1.00 0.00 LIG
19152TER
19153REMARK Energy: -34.7525
19154REMARK SimpleFitness: -34.7525
19155REMARK FullFitness: -1938.0452
19156REMARK InterFull: -24.058
19157REMARK IntraFull: -25.0442
19158REMARK solvFull: -2229.14
19159REMARK surfFull: 340.197
19160REMARK extraFull: 0.0
19161REMARK deltaGcompsolvpol: -2229.14
19162REMARK deltaGcompsolvnonpol: 340.197
19163REMARK deltaGprotsolvpol: -2238.93
19164REMARK deltaGprotsolvnonpol: 342.183
19165REMARK deltaGligsolvpol: -5.31124
19166REMARK deltaGligsolvnonpol: 8.0294
19167REMARK deltaGvdw: -24.058
19168REMARK deltaGelec: 0.0
19169REMARK deltaG: -6.289148
19170REMARK Cluster: 44
19171REMARK ClusterRank: 1
19172ATOM 6921 O LIG 1 -6.224 0.198 -5.030 1.00 0.00 LIG
19173ATOM 6922 O1 LIG 1 -5.950 2.248 -5.939 1.00 0.00 LIG
19174ATOM 6923 C LIG 1 -3.754 -6.470 -3.567 1.00 0.00 LIG
19175ATOM 6924 C1 LIG 1 -3.727 -5.199 -2.758 1.00 0.00 LIG
19176ATOM 6925 C2 LIG 1 -3.683 -7.706 -2.690 1.00 0.00 LIG
19177ATOM 6926 C3 LIG 1 -4.096 -4.051 -3.676 1.00 0.00 LIG
19178ATOM 6927 C4 LIG 1 -2.335 -7.956 -2.058 1.00 0.00 LIG
19179ATOM 6928 C5 LIG 1 -4.363 -2.778 -2.904 1.00 0.00 LIG
19180ATOM 6929 C6 LIG 1 -1.217 -8.113 -3.061 1.00 0.00 LIG
19181ATOM 6930 C7 LIG 1 -3.110 -2.195 -2.270 1.00 0.00 LIG
19182ATOM 6931 C8 LIG 1 -0.005 -8.710 -2.376 1.00 0.00 LIG
19183ATOM 6932 C9 LIG 1 -2.463 -1.137 -3.134 1.00 0.00 LIG
19184ATOM 6933 C10 LIG 1 -0.122 -10.220 -2.358 1.00 0.00 LIG
19185ATOM 6934 C11 LIG 1 -2.698 0.310 -2.807 1.00 0.00 LIG
19186ATOM 6935 C12 LIG 1 1.202 -10.862 -2.012 1.00 0.00 LIG
19187ATOM 6936 C13 LIG 1 -4.029 0.787 -3.293 1.00 0.00 LIG
19188ATOM 6937 C14 LIG 1 1.061 -12.339 -1.697 1.00 0.00 LIG
19189ATOM 6938 C15 LIG 1 -4.126 1.260 -4.712 1.00 0.00 LIG
19190ATOM 6939 C16 LIG 1 0.621 -13.141 -2.901 1.00 0.00 LIG
19191ATOM 6940 C17 LIG 1 -5.542 1.351 -5.214 1.00 0.00 LIG
19192ATOM 6941 H LIG 1 -2.960 -6.460 -4.318 1.00 0.00 LIG
19193ATOM 6942 H1 LIG 1 -4.701 -6.497 -4.111 1.00 0.00 LIG
19194ATOM 6943 H2 LIG 1 -2.736 -5.054 -2.321 1.00 0.00 LIG
19195ATOM 6944 H3 LIG 1 -4.448 -5.264 -1.938 1.00 0.00 LIG
19196ATOM 6945 H4 LIG 1 -3.938 -8.582 -3.285 1.00 0.00 LIG
19197ATOM 6946 H5 LIG 1 -4.434 -7.631 -1.901 1.00 0.00 LIG
19198ATOM 6947 H6 LIG 1 -5.005 -4.314 -4.224 1.00 0.00 LIG
19199ATOM 6948 H7 LIG 1 -3.313 -3.899 -4.419 1.00 0.00 LIG
19200ATOM 6949 H8 LIG 1 -2.414 -8.874 -1.474 1.00 0.00 LIG
19201ATOM 6950 H9 LIG 1 -2.084 -7.147 -1.373 1.00 0.00 LIG
19202ATOM 6951 H10 LIG 1 -5.088 -3.017 -2.124 1.00 0.00 LIG
19203ATOM 6952 H11 LIG 1 -4.824 -2.044 -3.567 1.00 0.00 LIG
19204ATOM 6953 H12 LIG 1 -0.956 -7.135 -3.465 1.00 0.00 LIG
19205ATOM 6954 H13 LIG 1 -1.534 -8.743 -3.897 1.00 0.00 LIG
19206ATOM 6955 H14 LIG 1 -2.382 -2.990 -2.101 1.00 0.00 LIG
19207ATOM 6956 H15 LIG 1 -3.309 -1.768 -1.294 1.00 0.00 LIG
19208ATOM 6957 H16 LIG 1 0.099 -8.320 -1.359 1.00 0.00 LIG
19209ATOM 6958 H17 LIG 1 0.891 -8.429 -2.930 1.00 0.00 LIG
19210ATOM 6959 H18 LIG 1 -2.638 -1.327 -4.194 1.00 0.00 LIG
19211ATOM 6960 H19 LIG 1 -1.406 -1.252 -2.917 1.00 0.00 LIG
19212ATOM 6961 H20 LIG 1 -0.467 -10.580 -3.330 1.00 0.00 LIG
19213ATOM 6962 H21 LIG 1 -0.874 -10.505 -1.628 1.00 0.00 LIG
19214ATOM 6963 H22 LIG 1 -1.912 0.923 -3.254 1.00 0.00 LIG
19215ATOM 6964 H23 LIG 1 -2.636 0.437 -1.723 1.00 0.00 LIG
19216ATOM 6965 H24 LIG 1 1.612 -10.360 -1.140 1.00 0.00 LIG
19217ATOM 6966 H25 LIG 1 1.911 -10.717 -2.831 1.00 0.00 LIG
19218ATOM 6967 H26 LIG 1 -4.224 1.672 -2.703 1.00 0.00 LIG
19219ATOM 6968 H27 LIG 1 -4.782 0.034 -3.076 1.00 0.00 LIG
19220ATOM 6969 H28 LIG 1 0.343 -12.480 -0.885 1.00 0.00 LIG
19221ATOM 6970 H29 LIG 1 2.025 -12.719 -1.350 1.00 0.00 LIG
19222ATOM 6971 H30 LIG 1 -3.534 0.644 -5.381 1.00 0.00 LIG
19223ATOM 6972 H31 LIG 1 -3.729 2.276 -4.740 1.00 0.00 LIG
19224ATOM 6973 H32 LIG 1 -0.390 -12.869 -3.212 1.00 0.00 LIG
19225ATOM 6974 H33 LIG 1 0.622 -14.207 -2.658 1.00 0.00 LIG
19226ATOM 6975 H34 LIG 1 1.300 -12.976 -3.741 1.00 0.00 LIG
19227ATOM 6976 H35 LIG 1 -7.095 0.257 -5.476 1.00 0.00 LIG
19228TER
19229REMARK Energy: -32.2775
19230REMARK SimpleFitness: -32.2775
19231REMARK FullFitness: -1931.3905
19232REMARK InterFull: -30.5677
19233REMARK IntraFull: -16.9278
19234REMARK solvFull: -2224.44
19235REMARK surfFull: 340.545
19236REMARK extraFull: 0.0
19237REMARK deltaGcompsolvpol: -2224.44
19238REMARK deltaGcompsolvnonpol: 340.545
19239REMARK deltaGprotsolvpol: -2238.93
19240REMARK deltaGprotsolvnonpol: 342.183
19241REMARK deltaGligsolvpol: -5.23469
19242REMARK deltaGligsolvnonpol: 8.69146
19243REMARK deltaGvdw: -30.5677
19244REMARK deltaGelec: 0.0
19245REMARK deltaG: -6.651721
19246REMARK Cluster: 45
19247REMARK ClusterRank: 0
19248ATOM 6921 O LIG 1 2.560 -12.836 -6.089 1.00 0.00 LIG
19249ATOM 6922 O1 LIG 1 3.564 -14.550 -7.141 1.00 0.00 LIG
19250ATOM 6923 C LIG 1 0.628 -12.952 -1.759 1.00 0.00 LIG
19251ATOM 6924 C1 LIG 1 2.064 -13.337 -1.479 1.00 0.00 LIG
19252ATOM 6925 C2 LIG 1 0.539 -11.646 -2.524 1.00 0.00 LIG
19253ATOM 6926 C3 LIG 1 2.681 -13.879 -2.739 1.00 0.00 LIG
19254ATOM 6927 C4 LIG 1 1.089 -10.534 -1.653 1.00 0.00 LIG
19255ATOM 6928 C5 LIG 1 2.554 -15.376 -2.776 1.00 0.00 LIG
19256ATOM 6929 C6 LIG 1 0.577 -9.152 -1.966 1.00 0.00 LIG
19257ATOM 6930 C7 LIG 1 3.423 -15.864 -3.904 1.00 0.00 LIG
19258ATOM 6931 C8 LIG 1 -0.924 -9.102 -2.060 1.00 0.00 LIG
19259ATOM 6932 C9 LIG 1 2.964 -17.191 -4.494 1.00 0.00 LIG
19260ATOM 6933 C10 LIG 1 -1.334 -7.664 -1.979 1.00 0.00 LIG
19261ATOM 6934 C11 LIG 1 1.592 -17.184 -5.149 1.00 0.00 LIG
19262ATOM 6935 C12 LIG 1 -2.800 -7.497 -2.298 1.00 0.00 LIG
19263ATOM 6936 C13 LIG 1 1.526 -16.375 -6.431 1.00 0.00 LIG
19264ATOM 6937 C14 LIG 1 -2.968 -6.870 -3.665 1.00 0.00 LIG
19265ATOM 6938 C15 LIG 1 1.362 -14.886 -6.153 1.00 0.00 LIG
19266ATOM 6939 C16 LIG 1 -2.199 -7.635 -4.725 1.00 0.00 LIG
19267ATOM 6940 C17 LIG 1 2.584 -14.095 -6.576 1.00 0.00 LIG
19268ATOM 6941 H LIG 1 0.093 -12.845 -0.813 1.00 0.00 LIG
19269ATOM 6942 H1 LIG 1 0.131 -13.745 -2.325 1.00 0.00 LIG
19270ATOM 6943 H2 LIG 1 2.095 -14.093 -0.698 1.00 0.00 LIG
19271ATOM 6944 H3 LIG 1 2.655 -12.496 -1.113 1.00 0.00 LIG
19272ATOM 6945 H4 LIG 1 -0.503 -11.495 -2.794 1.00 0.00 LIG
19273ATOM 6946 H5 LIG 1 1.097 -11.688 -3.462 1.00 0.00 LIG
19274ATOM 6947 H6 LIG 1 3.725 -13.599 -2.810 1.00 0.00 LIG
19275ATOM 6948 H7 LIG 1 2.205 -13.456 -3.622 1.00 0.00 LIG
19276ATOM 6949 H8 LIG 1 2.179 -10.516 -1.728 1.00 0.00 LIG
19277ATOM 6950 H9 LIG 1 0.857 -10.752 -0.610 1.00 0.00 LIG
19278ATOM 6951 H10 LIG 1 1.505 -15.633 -2.924 1.00 0.00 LIG
19279ATOM 6952 H11 LIG 1 2.886 -15.825 -1.837 1.00 0.00 LIG
19280ATOM 6953 H12 LIG 1 1.004 -8.794 -2.901 1.00 0.00 LIG
19281ATOM 6954 H13 LIG 1 0.918 -8.468 -1.184 1.00 0.00 LIG
19282ATOM 6955 H14 LIG 1 4.447 -15.913 -3.552 1.00 0.00 LIG
19283ATOM 6956 H15 LIG 1 3.512 -15.106 -4.658 1.00 0.00 LIG
19284ATOM 6957 H16 LIG 1 -1.396 -9.658 -1.254 1.00 0.00 LIG
19285ATOM 6958 H17 LIG 1 -1.257 -9.545 -2.999 1.00 0.00 LIG
19286ATOM 6959 H18 LIG 1 2.951 -17.936 -3.694 1.00 0.00 LIG
19287ATOM 6960 H19 LIG 1 3.703 -17.523 -5.227 1.00 0.00 LIG
19288ATOM 6961 H20 LIG 1 -0.718 -7.071 -2.652 1.00 0.00 LIG
19289ATOM 6962 H21 LIG 1 -1.112 -7.319 -0.973 1.00 0.00 LIG
19290ATOM 6963 H22 LIG 1 0.827 -16.839 -4.453 1.00 0.00 LIG
19291ATOM 6964 H23 LIG 1 1.342 -18.219 -5.396 1.00 0.00 LIG
19292ATOM 6965 H24 LIG 1 -3.269 -6.846 -1.555 1.00 0.00 LIG
19293ATOM 6966 H25 LIG 1 -3.309 -8.464 -2.262 1.00 0.00 LIG
19294ATOM 6967 H26 LIG 1 0.636 -16.705 -6.974 1.00 0.00 LIG
19295ATOM 6968 H27 LIG 1 2.383 -16.616 -7.066 1.00 0.00 LIG
19296ATOM 6969 H28 LIG 1 -2.627 -5.833 -3.642 1.00 0.00 LIG
19297ATOM 6970 H29 LIG 1 -4.030 -6.849 -3.916 1.00 0.00 LIG
19298ATOM 6971 H30 LIG 1 1.162 -14.716 -5.094 1.00 0.00 LIG
19299ATOM 6972 H31 LIG 1 0.494 -14.519 -6.694 1.00 0.00 LIG
19300ATOM 6973 H32 LIG 1 -2.377 -8.708 -4.629 1.00 0.00 LIG
19301ATOM 6974 H33 LIG 1 -1.123 -7.456 -4.668 1.00 0.00 LIG
19302ATOM 6975 H34 LIG 1 -2.523 -7.334 -5.716 1.00 0.00 LIG
19303ATOM 6976 H35 LIG 1 3.372 -12.368 -6.380 1.00 0.00 LIG
19304TER
19305REMARK Energy: -32.041
19306REMARK SimpleFitness: -32.041
19307REMARK FullFitness: -1931.0981
19308REMARK InterFull: -20.0548
19309REMARK IntraFull: -23.1314
19310REMARK solvFull: -2228.44
19311REMARK surfFull: 340.528
19312REMARK extraFull: 0.0
19313REMARK deltaGcompsolvpol: -2228.44
19314REMARK deltaGcompsolvnonpol: 340.528
19315REMARK deltaGprotsolvpol: -2238.93
19316REMARK deltaGprotsolvnonpol: 342.183
19317REMARK deltaGligsolvpol: -5.16217
19318REMARK deltaGligsolvnonpol: 8.33457
19319REMARK deltaGvdw: -20.0548
19320REMARK deltaGelec: 0.0
19321REMARK deltaG: -5.874285
19322REMARK Cluster: 46
19323REMARK ClusterRank: 0
19324ATOM 6921 O LIG 1 2.536 -18.796 -6.090 1.00 0.00 LIG
19325ATOM 6922 O1 LIG 1 2.928 -16.719 -6.904 1.00 0.00 LIG
19326ATOM 6923 C LIG 1 2.340 -12.290 -1.210 1.00 0.00 LIG
19327ATOM 6924 C1 LIG 1 2.176 -13.554 -2.026 1.00 0.00 LIG
19328ATOM 6925 C2 LIG 1 1.112 -11.413 -1.300 1.00 0.00 LIG
19329ATOM 6926 C3 LIG 1 2.300 -13.274 -3.512 1.00 0.00 LIG
19330ATOM 6927 C4 LIG 1 1.398 -10.166 -2.095 1.00 0.00 LIG
19331ATOM 6928 C5 LIG 1 2.499 -14.576 -4.256 1.00 0.00 LIG
19332ATOM 6929 C6 LIG 1 0.155 -9.439 -2.550 1.00 0.00 LIG
19333ATOM 6930 C7 LIG 1 1.215 -15.371 -4.402 1.00 0.00 LIG
19334ATOM 6931 C8 LIG 1 -0.816 -8.991 -1.512 1.00 0.00 LIG
19335ATOM 6932 C9 LIG 1 0.544 -15.007 -5.712 1.00 0.00 LIG
19336ATOM 6933 C10 LIG 1 -1.666 -7.859 -2.036 1.00 0.00 LIG
19337ATOM 6934 C11 LIG 1 -0.568 -15.965 -6.115 1.00 0.00 LIG
19338ATOM 6935 C12 LIG 1 -2.545 -8.295 -3.190 1.00 0.00 LIG
19339ATOM 6936 C13 LIG 1 -0.188 -17.444 -6.217 1.00 0.00 LIG
19340ATOM 6937 C14 LIG 1 -2.494 -7.229 -4.251 1.00 0.00 LIG
19341ATOM 6938 C15 LIG 1 0.805 -17.766 -7.320 1.00 0.00 LIG
19342ATOM 6939 C16 LIG 1 -3.322 -6.027 -3.842 1.00 0.00 LIG
19343ATOM 6940 C17 LIG 1 2.223 -17.710 -6.826 1.00 0.00 LIG
19344ATOM 6941 H LIG 1 3.234 -11.744 -1.524 1.00 0.00 LIG
19345ATOM 6942 H1 LIG 1 2.482 -12.583 -0.166 1.00 0.00 LIG
19346ATOM 6943 H2 LIG 1 1.212 -14.019 -1.803 1.00 0.00 LIG
19347ATOM 6944 H3 LIG 1 2.958 -14.256 -1.727 1.00 0.00 LIG
19348ATOM 6945 H4 LIG 1 0.876 -11.099 -0.287 1.00 0.00 LIG
19349ATOM 6946 H5 LIG 1 0.254 -11.957 -1.709 1.00 0.00 LIG
19350ATOM 6947 H6 LIG 1 3.172 -12.637 -3.683 1.00 0.00 LIG
19351ATOM 6948 H7 LIG 1 1.423 -12.740 -3.887 1.00 0.00 LIG
19352ATOM 6949 H8 LIG 1 1.985 -10.443 -2.971 1.00 0.00 LIG
19353ATOM 6950 H9 LIG 1 2.022 -9.475 -1.535 1.00 0.00 LIG
19354ATOM 6951 H10 LIG 1 3.233 -15.187 -3.726 1.00 0.00 LIG
19355ATOM 6952 H11 LIG 1 2.908 -14.364 -5.247 1.00 0.00 LIG
19356ATOM 6953 H12 LIG 1 -0.370 -10.089 -3.256 1.00 0.00 LIG
19357ATOM 6954 H13 LIG 1 0.476 -8.543 -3.088 1.00 0.00 LIG
19358ATOM 6955 H14 LIG 1 0.530 -15.208 -3.567 1.00 0.00 LIG
19359ATOM 6956 H15 LIG 1 1.483 -16.428 -4.393 1.00 0.00 LIG
19360ATOM 6957 H16 LIG 1 -0.273 -8.666 -0.624 1.00 0.00 LIG
19361ATOM 6958 H17 LIG 1 -1.479 -9.817 -1.263 1.00 0.00 LIG
19362ATOM 6959 H18 LIG 1 1.289 -14.965 -6.508 1.00 0.00 LIG
19363ATOM 6960 H19 LIG 1 0.138 -13.996 -5.629 1.00 0.00 LIG
19364ATOM 6961 H20 LIG 1 -1.009 -7.044 -2.343 1.00 0.00 LIG
19365ATOM 6962 H21 LIG 1 -2.306 -7.478 -1.241 1.00 0.00 LIG
19366ATOM 6963 H22 LIG 1 -0.991 -15.645 -7.067 1.00 0.00 LIG
19367ATOM 6964 H23 LIG 1 -1.378 -15.866 -5.393 1.00 0.00 LIG
19368ATOM 6965 H24 LIG 1 -3.571 -8.441 -2.838 1.00 0.00 LIG
19369ATOM 6966 H25 LIG 1 -2.221 -9.242 -3.624 1.00 0.00 LIG
19370ATOM 6967 H26 LIG 1 -1.109 -17.993 -6.429 1.00 0.00 LIG
19371ATOM 6968 H27 LIG 1 0.165 -17.812 -5.252 1.00 0.00 LIG
19372ATOM 6969 H28 LIG 1 -2.854 -7.614 -5.201 1.00 0.00 LIG
19373ATOM 6970 H29 LIG 1 -1.454 -6.962 -4.430 1.00 0.00 LIG
19374ATOM 6971 H30 LIG 1 0.701 -17.081 -8.158 1.00 0.00 LIG
19375ATOM 6972 H31 LIG 1 0.636 -18.775 -7.708 1.00 0.00 LIG
19376ATOM 6973 H32 LIG 1 -2.919 -5.556 -2.941 1.00 0.00 LIG
19377ATOM 6974 H33 LIG 1 -4.355 -6.325 -3.643 1.00 0.00 LIG
19378ATOM 6975 H34 LIG 1 -3.326 -5.282 -4.641 1.00 0.00 LIG
19379ATOM 6976 H35 LIG 1 3.419 -18.681 -5.670 1.00 0.00 LIG
19380TER
19381REMARK Energy: -28.7418
19382REMARK SimpleFitness: -28.7418
19383REMARK FullFitness: -1925.887
19384REMARK InterFull: -25.4006
19385REMARK IntraFull: -17.9624
19386REMARK solvFull: -2222.23
19387REMARK surfFull: 339.706
19388REMARK extraFull: 0.0
19389REMARK deltaGcompsolvpol: -2222.23
19390REMARK deltaGcompsolvnonpol: 339.706
19391REMARK deltaGprotsolvpol: -2238.93
19392REMARK deltaGprotsolvnonpol: 342.183
19393REMARK deltaGligsolvpol: -5.25425
19394REMARK deltaGligsolvnonpol: 8.68656
19395REMARK deltaGvdw: -25.4006
19396REMARK deltaGelec: 0.0
19397REMARK deltaG: -6.1053743
19398REMARK Cluster: 47
19399REMARK ClusterRank: 0
19400ATOM 6921 O LIG 1 3.030 -10.815 -2.032 1.00 0.00 LIG
19401ATOM 6922 O1 LIG 1 1.862 -12.361 -3.190 1.00 0.00 LIG
19402ATOM 6923 C LIG 1 -4.840 -5.030 -2.994 1.00 0.00 LIG
19403ATOM 6924 C1 LIG 1 -4.232 -6.421 -2.990 1.00 0.00 LIG
19404ATOM 6925 C2 LIG 1 -6.351 -5.003 -3.141 1.00 0.00 LIG
19405ATOM 6926 C3 LIG 1 -2.734 -6.271 -3.027 1.00 0.00 LIG
19406ATOM 6927 C4 LIG 1 -6.910 -5.863 -4.261 1.00 0.00 LIG
19407ATOM 6928 C5 LIG 1 -2.045 -7.327 -3.893 1.00 0.00 LIG
19408ATOM 6929 C6 LIG 1 -6.247 -5.546 -5.588 1.00 0.00 LIG
19409ATOM 6930 C7 LIG 1 -2.162 -8.747 -3.407 1.00 0.00 LIG
19410ATOM 6931 C8 LIG 1 -7.249 -5.632 -6.717 1.00 0.00 LIG
19411ATOM 6932 C9 LIG 1 -1.829 -8.900 -1.944 1.00 0.00 LIG
19412ATOM 6933 C10 LIG 1 -7.263 -4.342 -7.509 1.00 0.00 LIG
19413ATOM 6934 C11 LIG 1 -0.461 -8.413 -1.502 1.00 0.00 LIG
19414ATOM 6935 C12 LIG 1 -8.168 -3.291 -6.889 1.00 0.00 LIG
19415ATOM 6936 C13 LIG 1 0.743 -9.139 -2.053 1.00 0.00 LIG
19416ATOM 6937 C14 LIG 1 -7.641 -2.661 -5.605 1.00 0.00 LIG
19417ATOM 6938 C15 LIG 1 0.670 -10.659 -1.969 1.00 0.00 LIG
19418ATOM 6939 C16 LIG 1 -7.996 -1.205 -5.458 1.00 0.00 LIG
19419ATOM 6940 C17 LIG 1 1.888 -11.323 -2.548 1.00 0.00 LIG
19420ATOM 6941 H LIG 1 -4.398 -4.452 -3.810 1.00 0.00 LIG
19421ATOM 6942 H1 LIG 1 -4.562 -4.514 -2.071 1.00 0.00 LIG
19422ATOM 6943 H2 LIG 1 -4.544 -6.975 -3.867 1.00 0.00 LIG
19423ATOM 6944 H3 LIG 1 -4.541 -6.990 -2.111 1.00 0.00 LIG
19424ATOM 6945 H4 LIG 1 -6.647 -3.965 -3.302 1.00 0.00 LIG
19425ATOM 6946 H5 LIG 1 -6.834 -5.297 -2.214 1.00 0.00 LIG
19426ATOM 6947 H6 LIG 1 -2.337 -6.249 -2.010 1.00 0.00 LIG
19427ATOM 6948 H7 LIG 1 -2.513 -5.291 -3.450 1.00 0.00 LIG
19428ATOM 6949 H8 LIG 1 -7.984 -5.670 -4.320 1.00 0.00 LIG
19429ATOM 6950 H9 LIG 1 -6.795 -6.925 -4.031 1.00 0.00 LIG
19430ATOM 6951 H10 LIG 1 -0.980 -7.103 -3.956 1.00 0.00 LIG
19431ATOM 6952 H11 LIG 1 -2.436 -7.269 -4.912 1.00 0.00 LIG
19432ATOM 6953 H12 LIG 1 -5.426 -6.233 -5.778 1.00 0.00 LIG
19433ATOM 6954 H13 LIG 1 -5.779 -4.564 -5.563 1.00 0.00 LIG
19434ATOM 6955 H14 LIG 1 -1.522 -9.395 -4.011 1.00 0.00 LIG
19435ATOM 6956 H15 LIG 1 -3.189 -9.073 -3.560 1.00 0.00 LIG
19436ATOM 6957 H16 LIG 1 -8.254 -5.861 -6.353 1.00 0.00 LIG
19437ATOM 6958 H17 LIG 1 -6.953 -6.451 -7.378 1.00 0.00 LIG
19438ATOM 6959 H18 LIG 1 -1.945 -9.932 -1.641 1.00 0.00 LIG
19439ATOM 6960 H19 LIG 1 -2.586 -8.354 -1.381 1.00 0.00 LIG
19440ATOM 6961 H20 LIG 1 -7.649 -4.565 -8.508 1.00 0.00 LIG
19441ATOM 6962 H21 LIG 1 -6.248 -3.957 -7.632 1.00 0.00 LIG
19442ATOM 6963 H22 LIG 1 -0.422 -8.513 -0.428 1.00 0.00 LIG
19443ATOM 6964 H23 LIG 1 -0.360 -7.350 -1.702 1.00 0.00 LIG
19444ATOM 6965 H24 LIG 1 -9.128 -3.764 -6.685 1.00 0.00 LIG
19445ATOM 6966 H25 LIG 1 -8.346 -2.506 -7.628 1.00 0.00 LIG
19446ATOM 6967 H26 LIG 1 1.615 -8.783 -1.503 1.00 0.00 LIG
19447ATOM 6968 H27 LIG 1 0.899 -8.808 -3.072 1.00 0.00 LIG
19448ATOM 6969 H28 LIG 1 -6.559 -2.727 -5.571 1.00 0.00 LIG
19449ATOM 6970 H29 LIG 1 -8.034 -3.206 -4.745 1.00 0.00 LIG
19450ATOM 6971 H30 LIG 1 -0.190 -11.029 -2.533 1.00 0.00 LIG
19451ATOM 6972 H31 LIG 1 0.580 -10.987 -0.933 1.00 0.00 LIG
19452ATOM 6973 H32 LIG 1 -9.054 -1.111 -5.238 1.00 0.00 LIG
19453ATOM 6974 H33 LIG 1 -7.772 -0.648 -6.370 1.00 0.00 LIG
19454ATOM 6975 H34 LIG 1 -7.438 -0.761 -4.629 1.00 0.00 LIG
19455ATOM 6976 H35 LIG 1 3.793 -11.353 -2.329 1.00 0.00 LIG
19456TER
19457TER