Ticket #437: 1GCN-pdbfixer-mmcif.pdb

File 1GCN-pdbfixer-mmcif.pdb, 37.4 KB (added by Tom Goddard, 9 years ago)

PDBFixer added hydrogens with identical positions

Line 
1REMARK 1 CREATED WITH OPENMM 7.0, 2016-09-28
2CRYST1 47.100 47.100 47.100 90.00 90.00 90.00 P 1 1
3ATOM 1 N HIS A 1 49.668 24.248 10.436 1.00 0.00 N
4ATOM 2 H HIS A 1 49.510 23.701 11.411 1.00 0.00 H
5ATOM 3 H2 HIS A 1 50.397 23.546 9.940 1.00 0.00 H
6ATOM 4 H3 HIS A 1 48.702 24.023 9.919 1.00 0.00 H
7ATOM 5 CA HIS A 1 50.197 25.578 10.784 1.00 0.00 C
8ATOM 6 HA HIS A 1 50.673 25.511 11.794 1.00 0.00 H
9ATOM 7 C HIS A 1 49.169 26.701 10.917 1.00 0.00 C
10ATOM 8 O HIS A 1 48.241 26.524 11.749 1.00 0.00 O
11ATOM 9 CB HIS A 1 51.312 26.048 9.843 1.00 0.00 C
12ATOM 10 HB2 HIS A 1 51.963 26.950 9.955 1.00 0.00 H
13ATOM 11 HB3 HIS A 1 52.124 25.278 9.928 1.00 0.00 H
14ATOM 12 CG HIS A 1 50.958 26.068 8.340 1.00 0.00 C
15ATOM 13 ND1 HIS A 1 49.636 26.144 7.860 1.00 0.00 N
16ATOM 14 HD1 HIS A 1 48.934 25.299 7.965 1.00 0.00 H
17ATOM 15 CD2 HIS A 1 51.797 26.043 7.286 1.00 0.00 C
18ATOM 16 HD2 HIS A 1 52.880 25.965 7.078 1.00 0.00 H
19ATOM 17 CE1 HIS A 1 49.691 26.152 6.454 1.00 0.00 C
20ATOM 18 HE1 HIS A 1 49.169 25.929 5.504 1.00 0.00 H
21ATOM 19 NE2 HIS A 1 51.046 26.090 6.098 1.00 0.00 N
22ATOM 20 N SER A 2 49.788 27.850 10.784 1.00 0.00 N
23ATOM 21 H SER A 2 50.574 28.069 11.543 1.00 0.00 H
24ATOM 22 CA SER A 2 49.138 29.147 10.620 1.00 0.00 C
25ATOM 23 HA SER A 2 49.028 29.707 11.580 1.00 0.00 H
26ATOM 24 C SER A 2 47.713 29.006 10.110 1.00 0.00 C
27ATOM 25 O SER A 2 46.740 29.251 10.864 1.00 0.00 O
28ATOM 26 CB SER A 2 49.875 29.930 9.569 1.00 0.00 C
29ATOM 27 HB2 SER A 2 50.389 29.638 8.622 1.00 0.00 H
30ATOM 28 HB3 SER A 2 50.701 30.464 10.111 1.00 0.00 H
31ATOM 29 OG SER A 2 49.145 31.057 9.176 1.00 0.00 O
32ATOM 30 HG SER A 2 48.845 32.075 8.885 1.00 0.00 H
33ATOM 31 N GLN A 3 47.620 28.367 8.973 1.00 0.00 N
34ATOM 32 H GLN A 3 48.419 28.401 8.213 1.00 0.00 H
35ATOM 33 CA GLN A 3 46.287 28.193 8.308 1.00 0.00 C
36ATOM 34 HA GLN A 3 45.747 29.155 8.514 1.00 0.00 H
37ATOM 35 C GLN A 3 45.406 27.172 8.963 1.00 0.00 C
38ATOM 36 O GLN A 3 44.198 27.508 9.014 1.00 0.00 O
39ATOM 37 CB GLN A 3 46.489 27.963 6.806 1.00 0.00 C
40ATOM 38 HB2 GLN A 3 47.014 27.056 6.413 1.00 0.00 H
41ATOM 39 HB3 GLN A 3 47.045 28.841 6.360 1.00 0.00 H
42ATOM 40 CG GLN A 3 45.138 27.800 6.111 1.00 0.00 C
43ATOM 41 HG2 GLN A 3 44.065 27.765 6.376 1.00 0.00 H
44ATOM 42 HG3 GLN A 3 44.065 27.765 6.376 1.00 0.00 H
45ATOM 43 CD GLN A 3 45.304 27.952 4.603 1.00 0.00 C
46ATOM 44 OE1 GLN A 3 46.432 28.202 4.112 1.00 0.00 O
47ATOM 45 NE2 GLN A 3 44.233 27.647 3.897 1.00 0.00 N
48ATOM 46 HE21 GLN A 3 43.569 28.453 3.502 1.00 0.00 H
49ATOM 47 HE22 GLN A 3 44.120 26.649 3.408 1.00 0.00 H
50ATOM 48 N GLY A 4 46.014 26.394 9.871 1.00 0.00 N
51ATOM 49 H GLY A 4 46.695 25.769 9.203 1.00 0.00 H
52ATOM 50 CA GLY A 4 45.422 25.287 10.680 1.00 0.00 C
53ATOM 51 HA2 GLY A 4 45.647 25.525 11.751 1.00 0.00 H
54ATOM 52 HA3 GLY A 4 45.833 24.273 10.430 1.00 0.00 H
55ATOM 53 C GLY A 4 43.892 25.215 10.719 1.00 0.00 C
56ATOM 54 O GLY A 4 43.287 26.155 11.288 1.00 0.00 O
57ATOM 55 N THR A 5 43.406 23.993 10.767 1.00 0.00 N
58ATOM 56 H THR A 5 43.635 23.518 11.748 1.00 0.00 H
59ATOM 57 CA THR A 5 42.004 23.642 10.443 1.00 0.00 C
60ATOM 58 HA THR A 5 41.873 24.203 9.488 1.00 0.00 H
61ATOM 59 C THR A 5 40.788 24.146 11.252 1.00 0.00 C
62ATOM 60 O THR A 5 39.804 23.384 11.410 1.00 0.00 O
63ATOM 61 CB THR A 5 41.934 22.202 9.889 1.00 0.00 C
64ATOM 62 HB THR A 5 41.451 22.109 8.886 1.00 0.00 H
65ATOM 63 OG1 THR A 5 41.080 21.317 10.609 1.00 0.00 O
66ATOM 64 HG1 THR A 5 40.786 20.436 11.200 1.00 0.00 H
67ATOM 65 CG2 THR A 5 43.317 21.556 9.849 1.00 0.00 C
68ATOM 66 HG21 THR A 5 43.354 20.802 10.693 1.00 0.00 H
69ATOM 67 HG22 THR A 5 44.406 21.910 9.800 1.00 0.00 H
70ATOM 68 HG23 THR A 5 43.334 21.056 8.839 1.00 0.00 H
71ATOM 69 N PHE A 6 40.628 25.463 11.441 1.00 0.00 N
72ATOM 70 H PHE A 6 41.150 26.369 10.886 1.00 0.00 H
73ATOM 71 CA PHE A 6 39.381 25.950 12.104 1.00 0.00 C
74ATOM 72 HA PHE A 6 39.377 25.377 13.061 1.00 0.00 H
75ATOM 73 C PHE A 6 38.156 25.684 11.232 1.00 0.00 C
76ATOM 74 O PHE A 6 37.231 25.002 11.719 1.00 0.00 O
77ATOM 75 CB PHE A 6 39.407 27.425 12.584 1.00 0.00 C
78ATOM 76 HB2 PHE A 6 40.298 27.503 13.259 1.00 0.00 H
79ATOM 77 HB3 PHE A 6 39.473 28.291 11.879 1.00 0.00 H
80ATOM 78 CG PHE A 6 38.187 27.923 13.430 1.00 0.00 C
81ATOM 79 CD1 PHE A 6 36.889 27.518 13.163 1.00 0.00 C
82ATOM 80 HD1 PHE A 6 36.575 27.811 12.140 1.00 0.00 H
83ATOM 81 CD2 PHE A 6 38.386 28.862 14.419 1.00 0.00 C
84ATOM 82 HD2 PHE A 6 39.315 29.418 14.656 1.00 0.00 H
85ATOM 83 CE1 PHE A 6 35.813 27.967 13.909 1.00 0.00 C
86ATOM 84 HE1 PHE A 6 34.737 27.724 13.839 1.00 0.00 H
87ATOM 85 CE2 PHE A 6 37.306 29.328 15.177 1.00 0.00 C
88ATOM 86 HE2 PHE A 6 37.459 30.048 16.005 1.00 0.00 H
89ATOM 87 CZ PHE A 6 36.019 28.871 14.928 1.00 0.00 C
90ATOM 88 HZ PHE A 6 35.205 29.292 15.552 1.00 0.00 H
91ATOM 89 N THR A 7 38.341 25.794 9.956 1.00 0.00 N
92ATOM 90 H THR A 7 39.094 26.531 9.608 1.00 0.00 H
93ATOM 91 CA THR A 7 37.249 25.666 8.991 1.00 0.00 C
94ATOM 92 HA THR A 7 36.570 26.544 9.113 1.00 0.00 H
95ATOM 93 C THR A 7 36.324 24.452 9.101 1.00 0.00 C
96ATOM 94 O THR A 7 35.111 24.637 9.387 1.00 0.00 O
97ATOM 95 CB THR A 7 37.884 25.743 7.628 1.00 0.00 C
98ATOM 96 HB THR A 7 38.941 25.474 7.393 1.00 0.00 H
99ATOM 97 OG1 THR A 7 37.940 27.122 7.317 1.00 0.00 O
100ATOM 98 HG1 THR A 7 38.023 28.138 6.902 1.00 0.00 H
101ATOM 99 CG2 THR A 7 37.073 25.003 6.585 1.00 0.00 C
102ATOM 100 HG21 THR A 7 35.961 25.153 6.549 1.00 0.00 H
103ATOM 101 HG22 THR A 7 37.360 25.467 5.591 1.00 0.00 H
104ATOM 102 HG23 THR A 7 37.327 23.930 6.369 1.00 0.00 H
105ATOM 103 N SER A 8 36.964 23.356 9.442 1.00 0.00 N
106ATOM 104 H SER A 8 38.058 23.229 9.352 1.00 0.00 H
107ATOM 105 CA SER A 8 36.286 22.063 9.486 1.00 0.00 C
108ATOM 106 HA SER A 8 35.492 21.906 8.719 1.00 0.00 H
109ATOM 107 C SER A 8 35.575 21.813 10.813 1.00 0.00 C
110ATOM 108 O SER A 8 35.203 20.650 11.111 1.00 0.00 O
111ATOM 109 CB SER A 8 37.291 20.958 9.189 1.00 0.00 C
112ATOM 110 HB2 SER A 8 38.044 20.629 9.932 1.00 0.00 H
113ATOM 111 HB3 SER A 8 36.809 19.964 8.997 1.00 0.00 H
114ATOM 112 OG SER A 8 37.917 21.247 7.943 1.00 0.00 O
115ATOM 113 HG SER A 8 38.344 20.935 6.978 1.00 0.00 H
116ATOM 114 N ASP A 9 35.723 22.783 11.694 1.00 0.00 N
117ATOM 115 H ASP A 9 36.771 22.631 12.033 1.00 0.00 H
118ATOM 116 CA ASP A 9 35.004 22.803 12.977 1.00 0.00 C
119ATOM 117 HA ASP A 9 34.946 21.785 13.426 1.00 0.00 H
120ATOM 118 C ASP A 9 33.532 23.121 12.749 1.00 0.00 C
121ATOM 119 O ASP A 9 32.645 22.360 13.210 1.00 0.00 O
122ATOM 120 CB ASP A 9 35.556 23.874 13.919 1.00 0.00 C
123ATOM 121 HB2 ASP A 9 34.730 24.282 14.556 1.00 0.00 H
124ATOM 122 HB3 ASP A 9 36.290 24.683 13.735 1.00 0.00 H
125ATOM 123 CG ASP A 9 36.280 23.230 15.096 1.00 0.00 C
126ATOM 124 OD1 ASP A 9 36.088 22.010 15.324 1.00 0.00 O
127ATOM 125 OD2 ASP A 9 36.821 23.974 15.951 1.00 0.00 O
128ATOM 126 N TYR A 10 33.316 24.220 12.040 1.00 0.00 N
129ATOM 127 H TYR A 10 34.089 24.984 11.850 1.00 0.00 H
130ATOM 128 CA TYR A 10 31.967 24.742 11.748 1.00 0.00 C
131ATOM 129 HA TYR A 10 31.485 24.744 12.752 1.00 0.00 H
132ATOM 130 C TYR A 10 31.203 23.973 10.685 1.00 0.00 C
133ATOM 131 O TYR A 10 29.980 23.772 10.885 1.00 0.00 O
134ATOM 132 CB TYR A 10 31.951 26.230 11.367 1.00 0.00 C
135ATOM 133 HB2 TYR A 10 32.521 27.138 11.636 1.00 0.00 H
136ATOM 134 HB3 TYR A 10 32.512 27.137 11.658 1.00 0.00 H
137ATOM 135 CG TYR A 10 30.613 26.678 10.713 1.00 0.00 C
138ATOM 136 CD1 TYR A 10 30.563 26.886 9.350 1.00 0.00 C
139ATOM 137 HD1 TYR A 10 31.424 27.382 8.855 1.00 0.00 H
140ATOM 138 CD2 TYR A 10 29.463 26.824 11.461 1.00 0.00 C
141ATOM 139 HD2 TYR A 10 29.570 27.133 12.521 1.00 0.00 H
142ATOM 140 CE1 TYR A 10 29.377 27.275 8.733 1.00 0.00 C
143ATOM 141 HE1 TYR A 10 29.445 27.685 7.704 1.00 0.00 H
144ATOM 142 CE2 TYR A 10 28.272 27.214 10.848 1.00 0.00 C
145ATOM 143 HE2 TYR A 10 27.782 28.030 11.423 1.00 0.00 H
146ATOM 144 CZ TYR A 10 28.226 27.452 9.483 1.00 0.00 C
147ATOM 145 OH TYR A 10 27.365 27.683 9.060 1.00 0.00 O
148ATOM 146 HH TYR A 10 26.907 28.683 8.897 1.00 0.00 H
149ATOM 147 N SER A 11 31.796 23.909 9.491 1.00 0.00 N
150ATOM 148 H SER A 11 32.776 24.365 9.277 1.00 0.00 H
151ATOM 149 CA SER A 11 31.146 23.418 8.250 1.00 0.00 C
152ATOM 150 HA SER A 11 30.269 24.056 7.998 1.00 0.00 H
153ATOM 151 C SER A 11 30.463 22.048 8.303 1.00 0.00 C
154ATOM 152 O SER A 11 29.615 21.759 7.422 1.00 0.00 O
155ATOM 153 CB SER A 11 32.004 23.615 6.998 1.00 0.00 C
156ATOM 154 HB2 SER A 11 31.571 23.168 6.067 1.00 0.00 H
157ATOM 155 HB3 SER A 11 33.040 23.198 6.988 1.00 0.00 H
158ATOM 156 OG SER A 11 32.013 24.995 6.632 1.00 0.00 O
159ATOM 157 HG SER A 11 32.114 25.810 5.899 1.00 0.00 H
160ATOM 158 N LYS A 12 30.402 21.619 9.544 1.00 0.00 N
161ATOM 159 H LYS A 12 31.498 21.459 9.621 1.00 0.00 H
162ATOM 160 CA LYS A 12 29.792 20.460 10.189 1.00 0.00 C
163ATOM 161 HA LYS A 12 29.596 19.723 9.376 1.00 0.00 H
164ATOM 162 C LYS A 12 28.494 20.817 10.932 1.00 0.00 C
165ATOM 163 O LYS A 12 27.597 19.943 10.980 1.00 0.00 O
166ATOM 164 CB LYS A 12 30.811 20.013 11.224 1.00 0.00 C
167ATOM 165 HB2 LYS A 12 31.198 20.696 12.012 1.00 0.00 H
168ATOM 166 HB3 LYS A 12 31.708 19.691 10.627 1.00 0.00 H
169ATOM 167 CG LYS A 12 30.482 18.661 11.833 1.00 0.00 C
170ATOM 168 HG2 LYS A 12 30.575 17.852 11.061 1.00 0.00 H
171ATOM 169 HG3 LYS A 12 29.464 18.526 12.277 1.00 0.00 H
172ATOM 170 CD LYS A 12 31.413 18.365 12.999 1.00 0.00 C
173ATOM 171 HD2 LYS A 12 32.507 18.484 12.771 1.00 0.00 H
174ATOM 172 HD3 LYS A 12 31.280 19.028 13.899 1.00 0.00 H
175ATOM 173 CE LYS A 12 31.243 16.937 13.498 1.00 0.00 C
176ATOM 174 HE2 LYS A 12 31.486 16.156 12.730 1.00 0.00 H
177ATOM 175 HE3 LYS A 12 30.199 16.710 13.840 1.00 0.00 H
178ATOM 176 NZ LYS A 12 32.121 16.717 14.652 1.00 0.00 N
179ATOM 177 HZ1 LYS A 12 33.015 16.082 14.390 1.00 0.00 H
180ATOM 178 HZ2 LYS A 12 31.641 15.990 15.381 1.00 0.00 H
181ATOM 179 HZ3 LYS A 12 32.504 17.533 15.320 1.00 0.00 H
182ATOM 180 N TYR A 13 28.583 21.742 11.894 1.00 0.00 N
183ATOM 181 H TYR A 13 29.355 21.728 12.687 1.00 0.00 H
184ATOM 182 CA TYR A 13 27.396 22.283 12.612 1.00 0.00 C
185ATOM 183 HA TYR A 13 27.130 21.541 13.398 1.00 0.00 H
186ATOM 184 C TYR A 13 26.214 22.497 11.670 1.00 0.00 C
187ATOM 185 O TYR A 13 25.037 22.245 12.029 1.00 0.00 O
188ATOM 186 CB TYR A 13 27.730 23.578 13.385 1.00 0.00 C
189ATOM 187 HB2 TYR A 13 28.103 23.298 14.407 1.00 0.00 H
190ATOM 188 HB3 TYR A 13 28.508 24.317 13.088 1.00 0.00 H
191ATOM 189 CG TYR A 13 26.516 24.500 13.692 1.00 0.00 C
192ATOM 190 CD1 TYR A 13 25.798 24.377 14.867 1.00 0.00 C
193ATOM 191 HD1 TYR A 13 26.068 23.818 15.785 1.00 0.00 H
194ATOM 192 CD2 TYR A 13 26.185 25.498 12.796 1.00 0.00 C
195ATOM 193 HD2 TYR A 13 26.601 25.696 11.798 1.00 0.00 H
196ATOM 194 CE1 TYR A 13 24.713 25.228 15.120 1.00 0.00 C
197ATOM 195 HE1 TYR A 13 24.206 25.245 16.105 1.00 0.00 H
198ATOM 196 CE2 TYR A 13 25.108 26.342 13.035 1.00 0.00 C
199ATOM 197 HE2 TYR A 13 25.010 27.368 12.630 1.00 0.00 H
200ATOM 198 CZ TYR A 13 24.370 26.210 14.196 1.00 0.00 C
201ATOM 199 OH TYR A 13 23.202 26.933 14.347 1.00 0.00 O
202ATOM 200 HH TYR A 13 22.662 27.694 14.927 1.00 0.00 H
203ATOM 201 N LEU A 14 26.522 22.993 10.494 1.00 0.00 N
204ATOM 202 H LEU A 14 27.489 23.442 10.205 1.00 0.00 H
205ATOM 203 CA LEU A 14 25.461 23.263 9.523 1.00 0.00 C
206ATOM 204 HA LEU A 14 24.609 23.633 10.123 1.00 0.00 H
207ATOM 205 C LEU A 14 24.912 21.978 8.907 1.00 0.00 C
208ATOM 206 O LEU A 14 24.122 22.025 7.933 1.00 0.00 O
209ATOM 207 CB LEU A 14 25.923 24.242 8.447 1.00 0.00 C
210ATOM 208 HB2 LEU A 14 26.557 23.925 7.596 1.00 0.00 H
211ATOM 209 HB3 LEU A 14 26.562 23.928 7.599 1.00 0.00 H
212ATOM 210 CG LEU A 14 25.064 25.509 8.412 1.00 0.00 C
213ATOM 211 HG LEU A 14 25.131 26.048 9.385 1.00 0.00 H
214ATOM 212 CD1 LEU A 14 25.564 26.496 7.505 1.00 0.00 C
215ATOM 213 HD11 LEU A 14 25.147 27.541 7.589 1.00 0.00 H
216ATOM 214 HD12 LEU A 14 26.625 26.621 7.160 1.00 0.00 H
217ATOM 215 HD13 LEU A 14 25.221 26.288 6.447 1.00 0.00 H
218ATOM 216 CD2 LEU A 14 23.582 25.209 8.199 1.00 0.00 C
219ATOM 217 HD21 LEU A 14 23.032 26.081 7.738 1.00 0.00 H
220ATOM 218 HD22 LEU A 14 23.408 24.426 7.412 1.00 0.00 H
221ATOM 219 HD23 LEU A 14 22.909 25.036 9.081 1.00 0.00 H
222ATOM 220 N ASP A 15 25.556 20.886 9.263 1.00 0.00 N
223ATOM 221 H ASP A 15 26.540 20.944 8.754 1.00 0.00 H
224ATOM 222 CA ASP A 15 25.075 19.552 8.885 1.00 0.00 C
225ATOM 223 HA ASP A 15 24.378 19.460 8.022 1.00 0.00 H
226ATOM 224 C ASP A 15 24.208 19.002 10.009 1.00 0.00 C
227ATOM 225 O ASP A 15 23.550 17.940 9.861 1.00 0.00 O
228ATOM 226 CB ASP A 15 26.246 18.601 8.644 1.00 0.00 C
229ATOM 227 HB2 ASP A 15 26.746 17.824 9.250 1.00 0.00 H
230ATOM 228 HB3 ASP A 15 26.743 17.820 9.247 1.00 0.00 H
231ATOM 229 CG ASP A 15 26.260 18.121 7.196 1.00 0.00 C
232ATOM 230 OD1 ASP A 15 26.021 18.946 6.280 1.00 0.00 O
233ATOM 231 OD2 ASP A 15 26.732 16.984 6.946 1.00 0.00 O
234ATOM 232 N SER A 16 24.015 19.861 10.986 1.00 0.00 N
235ATOM 233 H SER A 16 25.037 19.879 11.399 1.00 0.00 H
236ATOM 234 CA SER A 16 23.180 19.548 12.149 1.00 0.00 C
237ATOM 235 HA SER A 16 22.972 18.460 12.251 1.00 0.00 H
238ATOM 236 C SER A 16 21.923 20.414 12.167 1.00 0.00 C
239ATOM 237 O SER A 16 20.841 19.941 12.598 1.00 0.00 O
240ATOM 238 CB SER A 16 23.981 19.746 13.437 1.00 0.00 C
241ATOM 239 HB2 SER A 16 24.900 20.002 13.994 1.00 0.00 H
242ATOM 240 HB3 SER A 16 24.943 19.891 13.962 1.00 0.00 H
243ATOM 241 OG SER A 16 23.327 19.102 14.524 1.00 0.00 O
244ATOM 242 HG SER A 16 22.974 18.595 15.435 1.00 0.00 H
245ATOM 243 N ARG A 17 22.037 21.605 11.597 1.00 0.00 N
246ATOM 244 H ARG A 17 22.920 22.187 11.955 1.00 0.00 H
247ATOM 245 CA ARG A 17 20.875 22.504 11.583 1.00 0.00 C
248ATOM 246 HA ARG A 17 20.510 22.402 12.633 1.00 0.00 H
249ATOM 247 C ARG A 17 19.868 22.156 10.491 1.00 0.00 C
250ATOM 248 O ARG A 17 18.665 22.015 10.809 1.00 0.00 O
251ATOM 249 CB ARG A 17 21.214 23.997 11.557 1.00 0.00 C
252ATOM 250 HB2 ARG A 17 22.139 24.591 11.649 1.00 0.00 H
253ATOM 251 HB3 ARG A 17 22.139 24.592 11.643 1.00 0.00 H
254ATOM 252 CG ARG A 17 20.010 24.800 12.063 1.00 0.00 C
255ATOM 253 HG2 ARG A 17 20.224 25.178 13.096 1.00 0.00 H
256ATOM 254 HG3 ARG A 17 19.027 24.276 12.195 1.00 0.00 H
257ATOM 255 CD ARG A 17 19.570 25.929 11.132 1.00 0.00 C
258ATOM 256 HD2 ARG A 17 19.813 25.666 10.083 1.00 0.00 H
259ATOM 257 HD3 ARG A 17 18.501 26.199 11.295 1.00 0.00 H
260ATOM 258 NE ARG A 17 20.149 27.218 11.537 1.00 0.00 N
261ATOM 259 HE ARG A 17 20.525 27.485 12.552 1.00 0.00 H
262ATOM 260 CZ ARG A 17 19.828 28.351 10.936 1.00 0.00 C
263ATOM 261 NH1 ARG A 17 19.319 28.304 9.720 1.00 0.00 N
264ATOM 262 HH11 ARG A 17 18.255 28.611 9.551 1.00 0.00 H
265ATOM 263 HH12 ARG A 17 19.881 28.344 8.750 1.00 0.00 H
266ATOM 264 NH2 ARG A 17 20.351 29.485 11.362 1.00 0.00 N
267ATOM 265 HH21 ARG A 17 21.296 30.003 11.085 1.00 0.00 H
268ATOM 266 HH22 ARG A 17 19.812 30.207 12.009 1.00 0.00 H
269ATOM 267 N ARG A 18 20.378 21.725 9.348 1.00 0.00 N
270ATOM 268 H ARG A 18 21.384 22.094 9.077 1.00 0.00 H
271ATOM 269 CA ARG A 18 19.530 21.258 8.235 1.00 0.00 C
272ATOM 270 HA ARG A 18 18.739 22.020 8.096 1.00 0.00 H
273ATOM 271 C ARG A 18 19.148 19.796 8.478 1.00 0.00 C
274ATOM 272 O ARG A 18 18.326 19.189 7.741 1.00 0.00 O
275ATOM 273 CB ARG A 18 20.237 21.481 6.888 1.00 0.00 C
276ATOM 274 HB2 ARG A 18 20.553 22.552 6.775 1.00 0.00 H
277ATOM 275 HB3 ARG A 18 21.184 20.893 6.791 1.00 0.00 H
278ATOM 276 CG ARG A 18 19.384 21.236 5.634 1.00 0.00 C
279ATOM 277 HG2 ARG A 18 19.700 21.975 4.857 1.00 0.00 H
280ATOM 278 HG3 ARG A 18 18.295 21.489 5.687 1.00 0.00 H
281ATOM 279 CD ARG A 18 19.623 19.860 5.005 1.00 0.00 C
282ATOM 280 HD2 ARG A 18 18.664 19.293 5.079 1.00 0.00 H
283ATOM 281 HD3 ARG A 18 20.416 19.146 5.341 1.00 0.00 H
284ATOM 282 NE ARG A 18 20.029 19.997 3.600 1.00 0.00 N
285ATOM 283 HE ARG A 18 21.036 20.405 3.359 1.00 0.00 H
286ATOM 284 CZ ARG A 18 19.398 19.415 2.597 1.00 0.00 C
287ATOM 285 NH1 ARG A 18 18.483 18.493 2.835 1.00 0.00 N
288ATOM 286 HH11 ARG A 18 17.793 17.683 2.554 1.00 0.00 H
289ATOM 287 HH12 ARG A 18 17.798 17.685 2.532 1.00 0.00 H
290ATOM 288 NH2 ARG A 18 19.831 19.597 1.364 1.00 0.00 N
291ATOM 289 HH21 ARG A 18 20.666 19.028 0.888 1.00 0.00 H
292ATOM 290 HH22 ARG A 18 19.330 20.329 0.679 1.00 0.00 H
293ATOM 291 N ALA A 19 19.560 19.319 9.623 1.00 0.00 N
294ATOM 292 H ALA A 19 20.665 19.345 9.632 1.00 0.00 H
295ATOM 293 CA ALA A 19 19.126 17.991 10.053 1.00 0.00 C
296ATOM 294 HA ALA A 19 18.797 17.318 9.227 1.00 0.00 H
297ATOM 295 C ALA A 19 18.002 18.136 11.071 1.00 0.00 C
298ATOM 296 O ALA A 19 16.933 17.494 10.922 1.00 0.00 O
299ATOM 297 CB ALA A 19 20.285 17.187 10.629 1.00 0.00 C
300ATOM 298 HB1 ALA A 19 20.780 17.335 11.627 1.00 0.00 H
301ATOM 299 HB2 ALA A 19 19.865 16.153 10.827 1.00 0.00 H
302ATOM 300 HB3 ALA A 19 21.082 16.923 9.885 1.00 0.00 H
303ATOM 301 N GLN A 20 18.094 19.241 11.783 1.00 0.00 N
304ATOM 302 H GLN A 20 18.878 18.940 12.519 1.00 0.00 H
305ATOM 303 CA GLN A 20 17.013 19.632 12.689 1.00 0.00 C
306ATOM 304 HA GLN A 20 16.571 18.828 13.320 1.00 0.00 H
307ATOM 305 C GLN A 20 15.897 20.314 11.905 1.00 0.00 C
308ATOM 306 O GLN A 20 14.701 20.031 12.162 1.00 0.00 O
309ATOM 307 CB GLN A 20 17.513 20.538 13.821 1.00 0.00 C
310ATOM 308 HB2 GLN A 20 18.170 20.185 14.640 1.00 0.00 H
311ATOM 309 HB3 GLN A 20 18.169 20.185 14.641 1.00 0.00 H
312ATOM 310 CG GLN A 20 16.699 21.829 13.936 1.00 0.00 C
313ATOM 311 HG2 GLN A 20 15.640 21.950 13.614 1.00 0.00 H
314ATOM 312 HG3 GLN A 20 17.250 22.722 13.553 1.00 0.00 H
315ATOM 313 CD GLN A 20 16.591 22.277 15.393 1.00 0.00 C
316ATOM 314 OE1 GLN A 20 17.533 22.060 16.194 1.00 0.00 O
317ATOM 315 NE2 GLN A 20 15.356 22.544 15.773 1.00 0.00 N
318ATOM 316 HE21 GLN A 20 14.996 23.598 15.797 1.00 0.00 H
319ATOM 317 HE22 GLN A 20 14.764 21.866 16.429 1.00 0.00 H
320ATOM 318 N ASP A 21 16.292 20.724 10.714 1.00 0.00 N
321ATOM 319 H ASP A 21 17.105 20.346 10.085 1.00 0.00 H
322ATOM 320 CA ASP A 21 15.405 21.490 9.835 1.00 0.00 C
323ATOM 321 HA ASP A 21 14.792 22.173 10.466 1.00 0.00 H
324ATOM 322 C ASP A 21 14.451 20.565 9.120 1.00 0.00 C
325ATOM 323 O ASP A 21 13.245 20.850 8.962 1.00 0.00 O
326ATOM 324 CB ASP A 21 16.212 22.278 8.809 1.00 0.00 C
327ATOM 325 HB2 ASP A 21 16.978 22.944 9.269 1.00 0.00 H
328ATOM 326 HB3 ASP A 21 16.316 21.886 7.772 1.00 0.00 H
329ATOM 327 CG ASP A 21 15.427 23.525 8.413 1.00 0.00 C
330ATOM 328 OD1 ASP A 21 15.031 24.298 9.321 1.00 0.00 O
331ATOM 329 OD2 ASP A 21 15.316 23.827 7.200 1.00 0.00 O
332ATOM 330 N PHE A 22 14.987 19.373 8.843 1.00 0.00 N
333ATOM 331 H PHE A 22 15.729 19.509 8.030 1.00 0.00 H
334ATOM 332 CA PHE A 22 14.216 18.253 8.289 1.00 0.00 C
335ATOM 333 HA PHE A 22 13.791 18.504 7.289 1.00 0.00 H
336ATOM 334 C PHE A 22 13.098 17.860 9.246 1.00 0.00 C
337ATOM 335 O PHE A 22 11.956 17.556 8.818 1.00 0.00 O
338ATOM 336 CB PHE A 22 15.134 17.038 8.105 1.00 0.00 C
339ATOM 337 HB2 PHE A 22 16.165 16.815 7.776 1.00 0.00 H
340ATOM 338 HB3 PHE A 22 16.167 16.817 7.781 1.00 0.00 H
341ATOM 339 CG PHE A 22 14.349 15.761 7.724 1.00 0.00 C
342ATOM 340 CD1 PHE A 22 14.022 15.527 6.410 1.00 0.00 C
343ATOM 341 HD1 PHE A 22 14.428 16.033 5.512 1.00 0.00 H
344ATOM 342 CD2 PHE A 22 13.992 14.842 8.689 1.00 0.00 C
345ATOM 343 HD2 PHE A 22 14.766 14.577 9.439 1.00 0.00 H
346ATOM 344 CE1 PHE A 22 13.302 14.391 6.050 1.00 0.00 C
347ATOM 345 HE1 PHE A 22 13.168 14.133 4.979 1.00 0.00 H
348ATOM 346 CE2 PHE A 22 13.269 13.708 8.340 1.00 0.00 C
349ATOM 347 HE2 PHE A 22 13.588 12.787 8.871 1.00 0.00 H
350ATOM 348 CZ PHE A 22 12.917 13.483 7.018 1.00 0.00 C
351ATOM 349 HZ PHE A 22 12.828 12.464 6.589 1.00 0.00 H
352ATOM 350 N VAL A 23 13.455 17.883 10.517 1.00 0.00 N
353ATOM 351 H VAL A 23 14.519 17.744 10.768 1.00 0.00 H
354ATOM 352 CA VAL A 23 12.574 17.403 11.589 1.00 0.00 C
355ATOM 353 HA VAL A 23 12.252 16.376 11.294 1.00 0.00 H
356ATOM 354 C VAL A 23 11.283 18.205 11.729 1.00 0.00 C
357ATOM 355 O VAL A 23 10.233 17.600 12.052 1.00 0.00 O
358ATOM 356 CB VAL A 23 13.339 17.278 12.906 1.00 0.00 C
359ATOM 357 HB VAL A 23 13.815 18.158 13.400 1.00 0.00 H
360ATOM 358 CG1 VAL A 23 12.441 17.004 14.108 1.00 0.00 C
361ATOM 359 HG11 VAL A 23 11.678 17.833 14.322 1.00 0.00 H
362ATOM 360 HG12 VAL A 23 12.874 16.884 15.152 1.00 0.00 H
363ATOM 361 HG13 VAL A 23 11.783 16.084 14.044 1.00 0.00 H
364ATOM 362 CG2 VAL A 23 14.455 16.248 12.794 1.00 0.00 C
365ATOM 363 HG21 VAL A 23 13.951 15.262 12.382 1.00 0.00 H
366ATOM 364 HG22 VAL A 23 14.618 15.725 13.816 1.00 0.00 H
367ATOM 365 HG23 VAL A 23 15.578 16.458 13.000 1.00 0.00 H
368ATOM 366 N GLN A 24 11.255 19.253 10.941 1.00 0.00 N
369ATOM 367 H GLN A 24 12.037 19.956 11.300 1.00 0.00 H
370ATOM 368 CA GLN A 24 10.082 20.114 10.818 1.00 0.00 C
371ATOM 369 HA GLN A 24 9.605 20.159 11.824 1.00 0.00 H
372ATOM 370 C GLN A 24 9.158 19.638 9.692 1.00 0.00 C
373ATOM 371 O GLN A 24 7.959 19.990 9.663 1.00 0.00 O
374ATOM 372 CB GLN A 24 10.575 21.521 10.498 1.00 0.00 C
375ATOM 373 HB2 GLN A 24 11.199 21.976 11.321 1.00 0.00 H
376ATOM 374 HB3 GLN A 24 10.877 21.583 9.408 1.00 0.00 H
377ATOM 375 CG GLN A 24 9.505 22.591 10.661 1.00 0.00 C
378ATOM 376 HG2 GLN A 24 8.527 22.592 10.127 1.00 0.00 H
379ATOM 377 HG3 GLN A 24 9.473 22.919 11.738 1.00 0.00 H
380ATOM 378 CD GLN A 24 9.964 23.862 9.956 1.00 0.00 C
381ATOM 379 OE1 GLN A 24 10.079 24.941 10.587 1.00 0.00 O
382ATOM 380 NE2 GLN A 24 10.086 23.739 8.649 1.00 0.00 N
383ATOM 381 HE21 GLN A 24 10.469 23.972 7.602 1.00 0.00 H
384ATOM 382 HE22 GLN A 24 9.753 24.440 7.794 1.00 0.00 H
385ATOM 383 N TRP A 25 9.723 19.074 8.651 1.00 0.00 N
386ATOM 384 H TRP A 25 10.650 19.574 8.316 1.00 0.00 H
387ATOM 385 CA TRP A 25 8.899 18.676 7.495 1.00 0.00 C
388ATOM 386 HA TRP A 25 8.139 19.449 7.233 1.00 0.00 H
389ATOM 387 C TRP A 25 8.118 17.395 7.751 1.00 0.00 C
390ATOM 388 O TRP A 25 6.860 17.395 7.725 1.00 0.00 O
391ATOM 389 CB TRP A 25 9.761 18.442 6.262 1.00 0.00 C
392ATOM 390 HB2 TRP A 25 10.263 19.399 5.963 1.00 0.00 H
393ATOM 391 HB3 TRP A 25 10.581 17.706 6.105 1.00 0.00 H
394ATOM 392 CG TRP A 25 8.871 18.331 5.004 1.00 0.00 C
395ATOM 393 CD1 TRP A 25 8.097 19.279 4.442 1.00 0.00 C
396ATOM 394 HD1 TRP A 25 8.102 20.378 4.321 1.00 0.00 H
397ATOM 395 CD2 TRP A 25 8.640 17.180 4.249 1.00 0.00 C
398ATOM 396 NE1 TRP A 25 7.041 18.780 3.259 1.00 0.00 N
399ATOM 397 HE1 TRP A 25 6.081 19.204 2.919 1.00 0.00 H
400ATOM 398 CE2 TRP A 25 7.873 17.564 3.121 1.00 0.00 C
401ATOM 399 CE3 TRP A 25 9.124 15.884 4.378 1.00 0.00 C
402ATOM 400 HE3 TRP A 25 9.940 15.426 4.960 1.00 0.00 H
403ATOM 401 CZ2 TRP A 25 7.726 16.765 2.003 1.00 0.00 C
404ATOM 402 HZ2 TRP A 25 7.369 17.131 1.022 1.00 0.00 H
405ATOM 403 CZ3 TRP A 25 8.870 15.038 3.296 1.00 0.00 C
406ATOM 404 HZ3 TRP A 25 9.063 13.946 3.301 1.00 0.00 H
407ATOM 405 CH2 TRP A 25 8.216 15.469 2.140 1.00 0.00 C
408ATOM 406 HH2 TRP A 25 8.052 14.778 1.290 1.00 0.00 H
409ATOM 407 N LEU A 26 8.857 16.484 8.346 1.00 0.00 N
410ATOM 408 H LEU A 26 9.929 16.477 8.071 1.00 0.00 H
411ATOM 409 CA LEU A 26 8.377 15.159 8.741 1.00 0.00 C
412ATOM 410 HA LEU A 26 7.633 14.803 7.991 1.00 0.00 H
413ATOM 411 C LEU A 26 7.534 15.279 10.012 1.00 0.00 C
414ATOM 412 O LEU A 26 6.755 14.347 10.331 1.00 0.00 O
415ATOM 413 CB LEU A 26 9.611 14.267 8.924 1.00 0.00 C
416ATOM 414 HB2 LEU A 26 10.147 14.201 7.945 1.00 0.00 H
417ATOM 415 HB3 LEU A 26 10.279 14.621 9.740 1.00 0.00 H
418ATOM 416 CG LEU A 26 9.342 12.810 9.303 1.00 0.00 C
419ATOM 417 HG LEU A 26 9.065 12.697 10.381 1.00 0.00 H
420ATOM 418 CD1 LEU A 26 8.223 12.149 8.505 1.00 0.00 C
421ATOM 419 HD11 LEU A 26 7.376 11.849 9.187 1.00 0.00 H
422ATOM 420 HD12 LEU A 26 8.135 11.723 7.477 1.00 0.00 H
423ATOM 421 HD13 LEU A 26 8.136 11.723 7.477 1.00 0.00 H
424ATOM 422 CD2 LEU A 26 10.637 11.982 9.250 1.00 0.00 C
425ATOM 423 HD21 LEU A 26 11.035 11.665 8.250 1.00 0.00 H
426ATOM 424 HD22 LEU A 26 11.415 12.278 10.001 1.00 0.00 H
427ATOM 425 HD23 LEU A 26 10.413 10.952 9.661 1.00 0.00 H
428ATOM 426 N MET A 27 7.281 16.544 10.320 1.00 0.00 N
429ATOM 427 H MET A 27 8.133 17.244 10.342 1.00 0.00 H
430ATOM 428 CA MET A 27 6.446 16.959 11.451 1.00 0.00 C
431ATOM 429 HA MET A 27 5.602 16.234 11.539 1.00 0.00 H
432ATOM 430 C MET A 27 5.607 18.227 11.219 1.00 0.00 C
433ATOM 431 O MET A 27 4.823 18.240 10.244 1.00 0.00 O
434ATOM 432 CB MET A 27 7.327 17.118 12.679 1.00 0.00 C
435ATOM 433 HB2 MET A 27 8.148 17.816 12.954 1.00 0.00 H
436ATOM 434 HB3 MET A 27 7.776 16.102 12.848 1.00 0.00 H
437ATOM 435 CG MET A 27 6.518 17.289 13.953 1.00 0.00 C
438ATOM 436 HG2 MET A 27 5.956 16.482 14.457 1.00 0.00 H
439ATOM 437 HG3 MET A 27 5.964 16.481 14.463 1.00 0.00 H
440ATOM 438 SD MET A 27 7.301 18.326 15.196 1.00 0.00 S
441ATOM 439 CE MET A 27 5.833 18.677 16.178 1.00 0.00 C
442ATOM 440 HE1 MET A 27 6.307 18.230 17.094 1.00 0.00 H
443ATOM 441 HE2 MET A 27 4.811 18.228 16.155 1.00 0.00 H
444ATOM 442 HE3 MET A 27 6.012 19.776 16.231 1.00 0.00 H
445ATOM 443 N ASN A 28 6.147 19.366 11.620 1.00 0.00 N
446ATOM 444 H ASN A 28 7.107 19.602 12.107 1.00 0.00 H
447ATOM 445 CA ASN A 28 5.399 20.637 11.728 1.00 0.00 C
448ATOM 446 HA ASN A 28 5.522 20.939 12.791 1.00 0.00 H
449ATOM 447 C ASN A 28 3.878 20.587 11.716 1.00 0.00 C
450ATOM 448 O ASN A 28 3.252 21.114 10.763 1.00 0.00 O
451ATOM 449 CB ASN A 28 5.874 21.774 10.843 1.00 0.00 C
452ATOM 450 HB2 ASN A 28 6.358 21.508 9.877 1.00 0.00 H
453ATOM 451 HB3 ASN A 28 5.006 22.315 10.382 1.00 0.00 H
454ATOM 452 CG ASN A 28 6.246 22.905 11.791 1.00 0.00 C
455ATOM 453 OD1 ASN A 28 6.929 22.629 12.807 1.00 0.00 O
456ATOM 454 ND2 ASN A 28 6.271 24.085 11.229 1.00 0.00 N
457ATOM 455 HD21 ASN A 28 6.120 24.913 11.959 1.00 0.00 H
458ATOM 456 HD22 ASN A 28 6.261 24.548 10.219 1.00 0.00 H
459ATOM 457 N THR A 29 3.391 19.940 12.762 1.00 0.00 N
460ATOM 458 H THR A 29 3.791 18.932 12.977 1.00 0.00 H
461ATOM 459 CA THR A 29 2.014 19.761 13.283 1.00 0.00 C
462ATOM 460 HA THR A 29 1.741 18.711 13.551 1.00 0.00 H
463ATOM 461 C THR A 29 0.826 19.943 12.332 1.00 0.00 C
464ATOM 462 O THR A 29 0.932 19.600 11.133 1.00 0.00 O
465ATOM 463 CB THR A 29 1.845 20.667 14.505 1.00 0.00 C
466ATOM 464 HB THR A 29 1.100 20.269 15.237 1.00 0.00 H
467ATOM 465 OG1 THR A 29 1.214 21.893 14.153 1.00 0.00 O
468ATOM 466 HG1 THR A 29 0.661 22.840 14.069 1.00 0.00 H
469ATOM 467 CG2 THR A 29 3.180 20.968 15.185 1.00 0.00 C
470ATOM 468 HG21 THR A 29 3.335 20.107 15.884 1.00 0.00 H
471ATOM 469 HG22 THR A 29 4.067 21.482 14.740 1.00 0.00 H
472ATOM 470 HG23 THR A 29 2.904 21.782 15.927 1.00 0.00 H
473ATOM 471 OXT THR A 29 -0.317 20.109 12.824 1.00 0.00 O
474TER 472 THR A 29
475END