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Ticket #1523: parm_fb15.mol2

File parm_fb15.mol2, 118.0 KB (added by pett, 7 years ago)
Added by email2trac

Line
1	@<TRIPOS>MOLECULE
2	ACE
3	1251 1227 76 0 1
4	SMALL
5	USER_CHARGES
6	@<TRIPOS>ATOM
7	1 HH31 2.000000 1.000000 -0.000001 HC 1 ACE 0.1123 ****
8	2 CH3 2.000000 2.090000 0.000000 CT 1 ACE -0.3662 ****
9	3 HH32 1.486260 2.453850 0.889824 HC 1 ACE 0.1123 ****
10	4 HH33 1.486260 2.453850 -0.889820 HC 1 ACE 0.1123 ****
11	5 C 3.427420 2.640790 -0.000003 C 1 ACE 0.5972 ****
12	6 O 4.390580 1.877410 -0.000007 O 1 ACE -0.5679 ****
13	7 N 3.325770 1.547910 -0.000002 N3 2 NALA 0.1414 ****
14	8 H1 4.046150 0.839991 -0.000003 H 2 NALA 0.1997 ****
15	9 H2 2.823090 1.499510 -0.874687 H 2 NALA 0.1997 ****
16	10 H3 2.823100 1.499510 0.874685 H 2 NALA 0.1997 ****
17	11 CA 3.970050 2.845790 -0.000000 CT 2 NALA 0.0962 ****
18	12 HA 3.671660 3.400130 -0.889820 HP 2 NALA 0.0889 ****
19	13 CB 3.576960 3.653840 1.232140 CT 2 NALA -0.0597 ****
20	14 HB1 3.877480 3.115790 2.131200 HC 2 NALA 0.0300 ****
21	15 HB2 4.075060 4.623020 1.205790 HC 2 NALA 0.0300 ****
22	16 HB3 2.497000 3.801070 1.241380 HC 2 NALA 0.0300 ****
23	17 C 5.485540 2.705210 -0.000004 C 2 NALA 0.6163 ****
24	18 O 6.008820 1.593180 -0.000008 O 2 NALA -0.5722 ****
25	19 N 3.325770 1.547910 -0.000002 N3 3 NARG 0.1305 ****
26	20 H1 4.046150 0.839991 -0.000003 H 3 NARG 0.2083 ****
27	21 H2 2.823090 1.499510 -0.874687 H 3 NARG 0.2083 ****
28	22 H3 2.823100 1.499510 0.874685 H 3 NARG 0.2083 ****
29	23 CA 3.970050 2.845790 -0.000000 CT 3 NARG -0.0223 ****
30	24 HA 3.671660 3.400130 -0.889820 HP 3 NARG 0.1242 ****
31	25 CB 3.576960 3.653840 1.232140 6R 3 NARG 0.0118 ****
32	26 HB2 2.497000 3.801070 1.241380 HC 3 NARG 0.0226 ****
33	27 HB3 3.877480 3.115790 2.131200 HC 3 NARG 0.0226 ****
34	28 CG 4.274190 5.009600 1.194580 CT 3 NARG 0.0236 ****
35	29 HG2 5.354270 4.863180 1.185790 HC 3 NARG 0.0309 ****
36	30 HG3 3.973780 5.548460 0.295972 HC 3 NARG 0.0309 ****
37	31 CD 3.881100 5.817640 2.426720 CT 3 NARG 0.0935 ****
38	32 HD2 2.801130 5.964880 2.435960 H1 3 NARG 0.0527 ****
39	33 HD3 4.181630 5.279600 3.325770 H1 3 NARG 0.0527 ****
40	34 NE 4.540320 7.142720 2.424480 N2 3 NARG -0.5650 ****
41	35 HE 5.151810 7.375490 1.655070 H 3 NARG 0.3592 ****
42	36 CZ 4.364280 8.040990 3.389380 CA 3 NARG 0.8281 ****
43	37 NH1 3.575030 7.807610 4.434130 N2 3 NARG -0.8693 ****
44	38 HH11 3.088950 6.925420 4.508850 H 3 NARG 0.4494 ****
45	39 HH12 3.465370 8.513630 5.148000 H 3 NARG 0.4494 ****
46	40 NH2 5.006250 9.201290 3.286990 N2 3 NARG -0.8693 ****
47	41 HH21 5.604850 9.375330 2.492330 H 3 NARG 0.4494 ****
48	42 HH22 4.892220 9.903050 4.004370 H 3 NARG 0.4494 ****
49	43 C 5.485540 2.705210 -0.000004 C 3 NARG 0.7214 ****
50	44 O 6.008820 1.593180 -0.000008 O 3 NARG -0.6013 ****
51	45 N 3.325770 1.547910 -0.000002 N3 4 NASN 0.1801 ****
52	46 H1 4.046150 0.839991 -0.000003 H 4 NASN 0.1921 ****
53	47 H2 2.823090 1.499510 -0.874687 H 4 NASN 0.1921 ****
54	48 H3 2.823100 1.499510 0.874685 H 4 NASN 0.1921 ****
55	49 CA 3.970050 2.845790 -0.000000 CT 4 NASN 0.0368 ****
56	50 HA 3.671660 3.400130 -0.889820 HP 4 NASN 0.1231 ****
57	51 CB 3.576960 3.653840 1.232140 6N 4 NASN -0.0283 ****
58	52 HB2 2.497000 3.801070 1.241380 HC 4 NASN 0.0515 ****
59	53 HB3 3.877480 3.115790 2.131200 HC 4 NASN 0.0515 ****
60	54 CG 4.253700 5.017110 1.232140 C 4 NASN 0.5833 ****
61	55 OD1 5.005300 5.340410 0.315072 O 4 NASN -0.5744 ****
62	56 ND2 3.984880 5.817910 2.265920 N 4 NASN -0.8634 ****
63	57 HD21 4.408010 6.733700 2.314740 H 4 NASN 0.4097 ****
64	58 HD22 3.359610 5.504300 2.994460 H 4 NASN 0.4097 ****
65	59 C 5.485540 2.705210 -0.000004 C 4 NASN 0.6163 ****
66	60 O 6.008820 1.593180 -0.000008 O 4 NASN -0.5722 ****
67	61 N 3.325770 1.547910 -0.000002 N3 5 NASP 0.0782 ****
68	62 H1 4.046150 0.839991 -0.000003 H 5 NASP 0.2200 ****
69	63 H2 2.823090 1.499510 -0.874687 H 5 NASP 0.2200 ****
70	64 H3 2.823100 1.499510 0.874685 H 5 NASP 0.2200 ****
71	65 CA 3.970050 2.845790 -0.000000 CT 5 NASP 0.0292 ****
72	66 HA 3.671660 3.400130 -0.889820 HP 5 NASP 0.1141 ****
73	67 CB 3.576960 3.653840 1.232140 6D 5 NASP -0.0235 ****
74	68 HB2 2.497000 3.801070 1.241380 HC 5 NASP -0.0169 ****
75	69 HB3 3.877480 3.115790 2.131200 HC 5 NASP -0.0169 ****
76	70 CG 4.275100 5.011380 1.194530 C 5 NASP 0.8194 ****
77	71 OD1 3.669110 5.954940 0.620011 O2 5 NASP -0.8084 ****
78	72 OD2 5.407730 5.091880 1.740670 O2 5 NASP -0.8084 ****
79	73 C 5.485540 2.705210 -0.000004 C 5 NASP 0.5621 ****
80	74 O 6.008820 1.593180 -0.000008 O 5 NASP -0.5889 ****
81	75 N 3.325770 1.547910 -0.000002 N3 6 NCYS 0.1325 ****
82	76 H1 4.046150 0.839991 -0.000003 H 6 NCYS 0.2023 ****
83	77 H2 2.823090 1.499510 -0.874687 H 6 NCYS 0.2023 ****
84	78 H3 2.823100 1.499510 0.874685 H 6 NCYS 0.2023 ****
85	79 CA 3.970050 2.845790 -0.000000 CT 6 NCYS 0.0927 ****
86	80 HA 3.671660 3.400130 -0.889820 HP 6 NCYS 0.1411 ****
87	81 CB 3.576960 3.653840 1.232140 6C 6 NCYS -0.1195 ****
88	82 HB2 2.497000 3.801070 1.241380 H1 6 NCYS 0.1188 ****
89	83 HB3 3.877480 3.115790 2.131200 H1 6 NCYS 0.1188 ****
90	84 SG 4.309570 5.303520 1.366040 SH 6 NCYS -0.3298 ****
91	85 HG 3.725390 5.622020 2.517640 HS 6 NCYS 0.1975 ****
92	86 C 5.485540 2.705210 -0.000004 C 6 NCYS 0.6123 ****
93	87 O 6.008820 1.593180 -0.000008 O 6 NCYS -0.5713 ****
94	88 N 3.325770 1.547910 -0.000002 N3 7 NCYX 0.2069 ****
95	89 H1 4.046150 0.839991 -0.000003 H 7 NCYX 0.1815 ****
96	90 H2 2.823090 1.499510 -0.874687 H 7 NCYX 0.1815 ****
97	91 H3 2.823100 1.499510 0.874685 H 7 NCYX 0.1815 ****
98	92 CA 3.970050 2.845790 -0.000000 CT 7 NCYX 0.1055 ****
99	93 HA 3.671660 3.400130 -0.889820 HP 7 NCYX 0.0922 ****
100	94 CB 3.576960 3.653840 1.232140 CT 7 NCYX -0.0277 ****
101	95 HB2 2.497000 3.801070 1.241380 H1 7 NCYX 0.0680 ****
102	96 HB3 3.877480 3.115790 2.131200 H1 7 NCYX 0.0680 ****
103	97 SG 4.309570 5.303520 1.366040 S 7 NCYX -0.0984 ****
104	98 C 5.485540 2.705210 -0.000004 C 7 NCYX 0.6123 ****
105	99 O 6.008820 1.593180 -0.000008 O 7 NCYX -0.5713 ****
106	100 N 3.325770 1.547910 -0.000002 N3 8 NGLN 0.1493 ****
107	101 H1 4.046150 0.839991 -0.000003 H 8 NGLN 0.1996 ****
108	102 H2 2.823090 1.499510 -0.874687 H 8 NGLN 0.1996 ****
109	103 H3 2.823100 1.499510 0.874685 H 8 NGLN 0.1996 ****
110	104 CA 3.970050 2.845790 -0.000000 CT 8 NGLN 0.0536 ****
111	105 HA 3.671660 3.400130 -0.889820 HP 8 NGLN 0.1015 ****
112	106 CB 3.576960 3.653840 1.232140 6Q 8 NGLN 0.0651 ****
113	107 HB2 2.497000 3.801070 1.241380 HC 8 NGLN 0.0050 ****
114	108 HB3 3.877480 3.115790 2.131200 HC 8 NGLN 0.0050 ****
115	109 CG 4.274190 5.009600 1.194580 6q 8 NGLN -0.0903 ****
116	110 HG2 5.354270 4.863180 1.185790 HC 8 NGLN 0.0331 ****
117	111 HG3 3.973780 5.548460 0.295972 HC 8 NGLN 0.0331 ****
118	112 CD 3.906980 5.848440 2.410300 C 8 NGLN 0.7354 ****
119	113 OE1 3.138960 5.408350 3.262890 O 8 NGLN -0.6133 ****
120	114 NE2 4.458860 7.061520 2.488330 N 8 NGLN -1.0031 ****
121	115 HE21 4.248430 7.659040 3.274970 H 8 NGLN 0.4429 ****
122	116 HE22 5.084280 7.376210 1.760380 H 8 NGLN 0.4429 ****
123	117 C 5.485540 2.705210 -0.000004 C 8 NGLN 0.6123 ****
124	118 O 6.008820 1.593180 -0.000008 O 8 NGLN -0.5713 ****
125	119 N 3.325770 1.547910 -0.000002 N3 9 NGLU 0.0017 ****
126	120 H1 4.046150 0.839991 -0.000003 H 9 NGLU 0.2391 ****
127	121 H2 2.823090 1.499510 -0.874687 H 9 NGLU 0.2391 ****
128	122 H3 2.823100 1.499510 0.874685 H 9 NGLU 0.2391 ****
129	123 CA 3.970050 2.845790 -0.000000 CT 9 NGLU 0.0588 ****
130	124 HA 3.671660 3.400130 -0.889820 HP 9 NGLU 0.1202 ****
131	125 CB 3.576960 3.653840 1.232140 6E 9 NGLU 0.0909 ****
132	126 HB2 2.497000 3.801070 1.241380 HC 9 NGLU -0.0232 ****
133	127 HB3 3.877480 3.115790 2.131200 HC 9 NGLU -0.0232 ****
134	128 CG 4.267330 4.996270 1.194950 6e 9 NGLU -0.0236 ****
135	129 HG2 5.347410 4.849840 1.186160 HC 9 NGLU -0.0315 ****
136	130 HG3 3.966920 5.535120 0.296342 HC 9 NGLU -0.0315 ****
137	131 CD 3.873730 5.805370 2.428710 C 9 NGLU 0.8087 ****
138	132 OE1 4.594590 5.679010 3.454380 O2 9 NGLU -0.8189 ****
139	133 OE2 2.855960 6.542070 2.333720 O2 9 NGLU -0.8189 ****
140	134 C 5.485540 2.705210 -0.000004 C 9 NGLU 0.5621 ****
141	135 O 6.008820 1.593180 -0.000008 O 9 NGLU -0.5889 ****
142	136 N 3.325770 1.547910 -0.000002 N3 10 NGLY 0.2943 ****
143	137 H1 4.046150 0.839991 -0.000003 H 10 NGLY 0.1642 ****
144	138 H2 2.823090 1.499510 -0.874687 H 10 NGLY 0.1642 ****
145	139 H3 2.823100 1.499510 0.874685 H 10 NGLY 0.1642 ****
146	140 CA 3.970050 2.845790 -0.000000 CT 10 NGLY -0.0100 ****
147	141 HA2 3.671660 3.400130 -0.889820 HP 10 NGLY 0.0895 ****
148	142 HA3 3.671670 3.400130 0.889824 HP 10 NGLY 0.0895 ****
149	143 C 5.483710 2.686700 -0.000004 C 10 NGLY 0.6163 ****
150	144 O 5.993370 1.568360 -0.000008 O 10 NGLY -0.5722 ****
151	145 N 3.325770 1.547910 -0.000002 N3 11 NHID 0.1542 ****
152	146 H1 4.046150 0.839991 -0.000003 H 11 NHID 0.1963 ****
153	147 H2 2.823090 1.499510 -0.874687 H 11 NHID 0.1963 ****
154	148 H3 2.823100 1.499510 0.874685 H 11 NHID 0.1963 ****
155	149 CA 3.970050 2.845790 -0.000000 CT 11 NHID 0.0964 ****
156	150 HA 3.671660 3.400130 -0.889820 HP 11 NHID 0.0958 ****
157	151 CB 3.576960 3.653840 1.232140 6H 11 NHID 0.0259 ****
158	152 HB2 2.497000 3.801070 1.241380 HC 11 NHID 0.0209 ****
159	153 HB3 3.877480 3.115790 2.131200 HC 11 NHID 0.0209 ****
160	154 CG 4.200810 5.026060 1.321090 CC 11 NHID -0.0399 ****
161	155 ND1 3.942780 5.885090 2.382970 NA 11 NHID -0.3819 ****
162	156 HD1 3.339730 5.691910 3.169810 H 11 NHID 0.3632 ****
163	157 CE1 4.624270 6.997640 2.182500 CR 11 NHID 0.2127 ****
164	158 HE1 4.563050 7.811870 2.904560 H5 11 NHID 0.1385 ****
165	159 NE2 5.294010 6.891450 1.061660 NB 11 NHID -0.5711 ****
166	160 CD2 5.058970 5.678870 0.492453 CV 11 NHID 0.1046 ****
167	161 HD2 5.537740 5.417850 -0.451343 H4 11 NHID 0.1299 ****
168	162 C 5.485540 2.705210 -0.000004 C 11 NHID 0.6123 ****
169	163 O 6.008820 1.593180 -0.000008 O 11 NHID -0.5713 ****
170	164 N 3.325770 1.547910 -0.000002 N3 12 NHIE 0.1472 ****
171	165 H1 4.046150 0.839991 -0.000003 H 12 NHIE 0.2016 ****
172	166 H2 2.823090 1.499510 -0.874687 H 12 NHIE 0.2016 ****
173	167 H3 2.823100 1.499510 0.874685 H 12 NHIE 0.2016 ****
174	168 CA 3.970050 2.845790 -0.000000 CT 12 NHIE 0.0236 ****
175	169 HA 3.671660 3.400130 -0.889820 HP 12 NHIE 0.1380 ****
176	170 CB 3.576960 3.653840 1.232140 6h 12 NHIE 0.0489 ****
177	171 HB2 2.497000 3.801070 1.241380 HC 12 NHIE 0.0223 ****
178	172 HB3 3.877480 3.115790 2.131200 HC 12 NHIE 0.0223 ****
179	173 CG 4.200810 5.026060 1.321090 CC 12 NHIE 0.1740 ****
180	174 ND1 3.942780 5.885090 2.382970 NB 12 NHIE -0.5579 ****
181	175 CE1 4.624270 6.997640 2.182500 CR 12 NHIE 0.1804 ****
182	176 HE1 4.563050 7.811870 2.904560 H5 12 NHIE 0.1397 ****
183	177 NE2 5.294010 6.891450 1.061660 NA 12 NHIE -0.2781 ****
184	178 HE2 5.896300 7.605080 0.676854 H 12 NHIE 0.3324 ****
185	179 CD2 5.058970 5.678870 0.492453 CW 12 NHIE -0.2349 ****
186	180 HD2 5.537740 5.417850 -0.451343 H4 12 NHIE 0.1963 ****
187	181 C 5.485540 2.705210 -0.000004 C 12 NHIE 0.6123 ****
188	182 O 6.008820 1.593180 -0.000008 O 12 NHIE -0.5713 ****
189	183 N 3.325770 1.547910 -0.000002 N3 13 NHIP 0.2560 ****
190	184 H1 4.046150 0.839991 -0.000003 H 13 NHIP 0.1704 ****
191	185 H2 2.823090 1.499510 -0.874687 H 13 NHIP 0.1704 ****
192	186 H3 2.823100 1.499510 0.874685 H 13 NHIP 0.1704 ****
193	187 CA 3.970050 2.845790 -0.000000 CT 13 NHIP 0.0581 ****
194	188 HA 3.671660 3.400130 -0.889820 HP 13 NHIP 0.1047 ****
195	189 CB 3.576960 3.653840 1.232140 6+ 13 NHIP 0.0484 ****
196	190 HB2 2.497000 3.801070 1.241380 HC 13 NHIP 0.0531 ****
197	191 HB3 3.877480 3.115790 2.131200 HC 13 NHIP 0.0531 ****
198	192 CG 4.200810 5.026060 1.321090 CC 13 NHIP -0.0236 ****
199	193 ND1 3.942780 5.885090 2.382970 NA 13 NHIP -0.1510 ****
200	194 HD1 3.339730 5.691910 3.169810 H 13 NHIP 0.3821 ****
201	195 CE1 4.624270 6.997640 2.182500 CR 13 NHIP -0.0011 ****
202	196 HE1 4.563050 7.811870 2.904560 H5 13 NHIP 0.2645 ****
203	197 NE2 5.294010 6.891450 1.061660 NA 13 NHIP -0.1739 ****
204	198 HE2 5.896300 7.605080 0.676854 H 13 NHIP 0.3921 ****
205	199 CD2 5.058970 5.678870 0.492453 CW 13 NHIP -0.1433 ****
206	200 HD2 5.537740 5.417850 -0.451343 H4 13 NHIP 0.2495 ****
207	201 C 5.485540 2.705210 -0.000004 C 13 NHIP 0.7214 ****
208	202 O 6.008820 1.593180 -0.000008 O 13 NHIP -0.6013 ****
209	203 N 3.325770 1.547910 -0.000002 N3 14 NILE 0.0311 ****
210	204 H1 4.046150 0.839991 -0.000003 H 14 NILE 0.2329 ****
211	205 H2 2.823090 1.499510 -0.874687 H 14 NILE 0.2329 ****
212	206 H3 2.823100 1.499510 0.874685 H 14 NILE 0.2329 ****
213	207 CA 3.970050 2.845790 -0.000000 CT 14 NILE 0.0257 ****
214	208 HA 3.671660 3.400130 -0.889820 HP 14 NILE 0.1031 ****
215	209 CB 3.552140 3.620730 1.245170 6I 14 NILE 0.1885 ****
216	210 HB 2.470130 3.752490 1.245640 HC 14 NILE 0.0213 ****
217	211 CG2 3.970040 2.845730 2.490300 6i 14 NILE -0.3720 ****
218	212 HG21 5.052050 2.713970 2.490760 HC 14 NILE 0.0947 ****
219	213 HG22 3.671560 3.399210 3.380620 HC 14 NILE 0.0947 ****
220	214 HG23 3.485650 1.869280 2.490740 HC 14 NILE 0.0947 ****
221	215 CG1 4.230200 4.986690 1.245170 CT 14 NILE -0.0387 ****
222	216 HG12 3.931820 5.541030 0.355348 HC 14 NILE 0.0201 ****
223	217 HG13 5.312310 4.855750 1.245160 HC 14 NILE 0.0201 ****
224	218 CD1 3.812290 5.761630 2.490340 CT 14 NILE -0.0908 ****
225	219 HD11 4.110780 5.208100 3.380630 HC 14 NILE 0.0226 ****
226	220 HD12 4.296690 6.738080 2.490830 HC 14 NILE 0.0226 ****
227	221 HD13 2.730290 5.893380 2.490810 HC 14 NILE 0.0226 ****
228	222 C 5.485540 2.705210 -0.000004 C 14 NILE 0.6123 ****
229	223 O 6.008820 1.593180 -0.000008 O 14 NILE -0.5713 ****
230	224 N 3.325770 1.547910 -0.000002 N3 15 NLEU 0.1010 ****
231	225 H1 4.046150 0.839991 -0.000003 H 15 NLEU 0.2148 ****
232	226 H2 2.823090 1.499510 -0.874687 H 15 NLEU 0.2148 ****
233	227 H3 2.823100 1.499510 0.874685 H 15 NLEU 0.2148 ****
234	228 CA 3.970050 2.845790 -0.000000 CT 15 NLEU 0.0104 ****
235	229 HA 3.671660 3.400130 -0.889820 HP 15 NLEU 0.1053 ****
236	230 CB 3.576960 3.653840 1.232140 6L 15 NLEU -0.0244 ****
237	231 HB2 2.497000 3.801070 1.241380 HC 15 NLEU 0.0256 ****
238	232 HB3 3.877480 3.115790 2.131200 HC 15 NLEU 0.0256 ****
239	233 CG 4.274190 5.009600 1.194580 CT 15 NLEU 0.3421 ****
240	234 HG 5.354270 4.863180 1.185790 HC 15 NLEU -0.0380 ****
241	235 CD1 3.853430 5.762900 -0.062857 CT 15 NLEU -0.4106 ****
242	236 HD11 2.773450 5.910110 -0.054557 HC 15 NLEU 0.0980 ****
243	237 HD12 4.351510 6.732050 -0.090203 HC 15 NLEU 0.0980 ****
244	238 HD13 4.134160 5.185700 -0.943846 HC 15 NLEU 0.0980 ****
245	239 CD2 3.881100 5.817640 2.426720 CT 15 NLEU -0.4104 ****
246	240 HD21 4.181630 5.279600 3.325770 HC 15 NLEU 0.0980 ****
247	241 HD22 4.379200 6.786830 2.400360 HC 15 NLEU 0.0980 ****
248	242 HD23 2.801130 5.964880 2.435960 HC 15 NLEU 0.0980 ****
249	243 C 5.485540 2.705210 -0.000004 C 15 NLEU 0.6123 ****
250	244 O 6.008820 1.593180 -0.000008 O 15 NLEU -0.5713 ****
251	245 N 3.325770 1.547910 -0.000002 N3 16 NLYS 0.0966 ****
252	246 H1 4.046150 0.839991 -0.000003 H 16 NLYS 0.2165 ****
253	247 H2 2.823090 1.499510 -0.874687 H 16 NLYS 0.2165 ****
254	248 H3 2.823100 1.499510 0.874685 H 16 NLYS 0.2165 ****
255	249 CA 3.970050 2.845790 -0.000000 CT 16 NLYS -0.0015 ****
256	250 HA 3.671660 3.400130 -0.889820 HP 16 NLYS 0.1180 ****
257	251 CB 3.576960 3.653840 1.232140 6K 16 NLYS 0.0212 ****
258	252 HB2 2.497000 3.801070 1.241380 HC 16 NLYS 0.0283 ****
259	253 HB3 3.877480 3.115790 2.131200 HC 16 NLYS 0.0283 ****
260	254 CG 4.274190 5.009600 1.194580 CT 16 NLYS -0.0048 ****
261	255 HG2 5.354270 4.863180 1.185790 HC 16 NLYS 0.0121 ****
262	256 HG3 3.973780 5.548460 0.295972 HC 16 NLYS 0.0121 ****
263	257 CD 3.881100 5.817640 2.426720 CT 16 NLYS -0.0608 ****
264	258 HD2 2.801130 5.964880 2.435960 HC 16 NLYS 0.0633 ****
265	259 HD3 4.181630 5.279600 3.325770 HC 16 NLYS 0.0633 ****
266	260 CE 4.578330 7.173410 2.389150 CT 16 NLYS -0.0181 ****
267	261 HE2 5.658410 7.026990 2.380360 HP 16 NLYS 0.1171 ****
268	262 HE3 4.277920 7.712270 1.490550 HP 16 NLYS 0.1171 ****
269	263 NZ 4.199420 7.952310 3.576860 N3 16 NLYS -0.3764 ****
270	264 HZ1 4.478090 7.453370 4.409630 H 16 NLYS 0.3382 ****
271	265 HZ2 4.661190 8.850230 3.551980 H 16 NLYS 0.3382 ****
272	266 HZ3 3.198680 8.088470 3.584970 H 16 NLYS 0.3382 ****
273	267 C 5.485540 2.705210 -0.000004 C 16 NLYS 0.7214 ****
274	268 O 6.008820 1.593180 -0.000008 O 16 NLYS -0.6013 ****
275	269 N 3.325770 1.547910 -0.000002 N3 17 NMET 0.1592 ****
276	270 H1 4.046150 0.839991 -0.000003 H 17 NMET 0.1984 ****
277	271 H2 2.823090 1.499510 -0.874687 H 17 NMET 0.1984 ****
278	272 H3 2.823100 1.499510 0.874685 H 17 NMET 0.1984 ****
279	273 CA 3.970050 2.845790 -0.000000 CT 17 NMET 0.0221 ****
280	274 HA 3.671660 3.400130 -0.889820 HP 17 NMET 0.1116 ****
281	275 CB 3.576960 3.653840 1.232140 6M 17 NMET 0.0865 ****
282	276 HB2 2.497000 3.801070 1.241380 HC 17 NMET 0.0125 ****
283	277 HB3 3.877480 3.115790 2.131200 HC 17 NMET 0.0125 ****
284	278 CG 4.274190 5.009600 1.194580 CT 17 NMET 0.0334 ****
285	279 HG2 5.354270 4.863180 1.185790 H1 17 NMET 0.0292 ****
286	280 HG3 3.973780 5.548460 0.295972 H1 17 NMET 0.0292 ****
287	281 SD 3.817310 5.981270 2.651710 S 17 NMET -0.2774 ****
288	282 CE 4.753210 7.463130 2.340950 CT 17 NMET -0.0341 ****
289	283 HE1 4.433580 7.904040 1.396740 H1 17 NMET 0.0597 ****
290	284 HE2 4.585910 8.175300 3.148990 H1 17 NMET 0.0597 ****
291	285 HE3 5.814070 7.218760 2.286550 H1 17 NMET 0.0597 ****
292	286 C 5.485540 2.705210 -0.000004 C 17 NMET 0.6123 ****
293	287 O 6.008820 1.593180 -0.000008 O 17 NMET -0.5713 ****
294	288 N 3.325770 1.547910 -0.000002 N3 18 NPHE 0.1737 ****
295	289 H1 4.046150 0.839991 -0.000003 H 18 NPHE 0.1921 ****
296	290 H2 2.823090 1.499510 -0.874687 H 18 NPHE 0.1921 ****
297	291 H3 2.823100 1.499510 0.874685 H 18 NPHE 0.1921 ****
298	292 CA 3.970050 2.845790 -0.000000 CT 18 NPHE 0.0733 ****
299	293 HA 3.671660 3.400130 -0.889820 HP 18 NPHE 0.1041 ****
300	294 CB 3.576960 3.653840 1.232140 6F 18 NPHE 0.0330 ****
301	295 HB2 2.497000 3.801070 1.241380 HC 18 NPHE 0.0104 ****
302	296 HB3 3.877480 3.115790 2.131200 HC 18 NPHE 0.0104 ****
303	297 CG 4.200810 5.026060 1.321090 CA 18 NPHE 0.0031 ****
304	298 CD1 3.911610 5.857250 2.409890 CA 18 NPHE -0.1392 ****
305	299 HD1 3.236120 5.513840 3.193400 HA 18 NPHE 0.1374 ****
306	300 CE1 4.490010 7.129510 2.492350 CA 18 NPHE -0.1602 ****
307	301 HE1 4.264850 7.776650 3.340070 HA 18 NPHE 0.1433 ****
308	302 CZ 5.357620 7.570590 1.486020 CA 18 NPHE -0.1208 ****
309	303 HZ 5.807940 8.561140 1.550220 HA 18 NPHE 0.1329 ****
310	304 CE2 5.646820 6.739410 0.397211 CA 18 NPHE -0.1603 ****
311	305 HE2 6.322310 7.082820 -0.386295 HA 18 NPHE 0.1433 ****
312	306 CD2 5.068420 5.467140 0.314744 CA 18 NPHE -0.1391 ****
313	307 HD2 5.293580 4.820010 -0.532968 HA 18 NPHE 0.1374 ****
314	308 C 5.485540 2.705210 -0.000004 C 18 NPHE 0.6123 ****
315	309 O 6.008820 1.593180 -0.000008 O 18 NPHE -0.5713 ****
316	310 N 3.325770 1.547910 -0.000002 N3 19 NPRO -0.2020 ****
317	311 H2 2.823090 1.499510 -0.874687 H 19 NPRO 0.3120 ****
318	312 H3 2.823100 1.499510 0.874685 H 19 NPRO 0.3120 ****
319	313 CD 4.293510 0.460336 0.080119 CT 19 NPRO -0.0120 ****
320	314 HD2 4.408170 0.002209 -0.902263 HP 19 NPRO 0.1000 ****
321	315 HD3 3.942020 -0.287867 0.790574 HP 19 NPRO 0.1000 ****
322	316 CG 5.543320 1.147470 0.544693 CT 19 NPRO -0.1210 ****
323	317 HG2 6.406720 0.710627 0.042879 HC 19 NPRO 0.1000 ****
324	318 HG3 5.648270 1.022230 1.622380 HC 19 NPRO 0.1000 ****
325	319 CB 5.375450 2.604420 0.185227 6P 19 NPRO -0.1150 ****
326	320 HB2 5.977270 2.833900 -0.694123 HC 19 NPRO 0.1000 ****
327	321 HB3 5.701340 3.225010 1.019950 HC 19 NPRO 0.1000 ****
328	322 CA 3.941700 2.857530 -0.104508 CT 19 NPRO 0.1000 ****
329	323 HA 3.623880 3.477060 0.734106 HP 19 NPRO 0.1000 ****
330	324 C 3.517840 3.515620 -1.409780 C 19 NPRO 0.5260 ****
331	325 O 2.762840 2.933550 -2.185410 O 19 NPRO -0.5000 ****
332	326 N 3.325770 1.547910 -0.000002 N3 20 NSER 0.1849 ****
333	327 H1 4.046150 0.839991 -0.000003 H 20 NSER 0.1898 ****
334	328 H2 2.823090 1.499510 -0.874687 H 20 NSER 0.1898 ****
335	329 H3 2.823100 1.499510 0.874685 H 20 NSER 0.1898 ****
336	330 CA 3.970050 2.845790 -0.000000 CT 20 NSER 0.0567 ****
337	331 HA 3.671660 3.400130 -0.889820 HP 20 NSER 0.0782 ****
338	332 CB 3.576960 3.653840 1.232140 6S 20 NSER 0.2596 ****
339	333 HB2 2.497000 3.801070 1.241380 H1 20 NSER 0.0273 ****
340	334 HB3 3.877480 3.115790 2.131200 H1 20 NSER 0.0273 ****
341	335 OG 4.230750 4.925140 1.196920 OH 20 NSER -0.6714 ****
342	336 HG 3.983310 5.433810 1.972560 HO 20 NSER 0.4239 ****
343	337 C 5.485540 2.705210 -0.000004 C 20 NSER 0.6163 ****
344	338 O 6.008820 1.593180 -0.000008 O 20 NSER -0.5722 ****
345	339 N 3.325770 1.547910 -0.000002 N3 21 NTHR 0.1812 ****
346	340 H1 4.046150 0.839991 -0.000003 H 21 NTHR 0.1934 ****
347	341 H2 2.823090 1.499510 -0.874687 H 21 NTHR 0.1934 ****
348	342 H3 2.823100 1.499510 0.874685 H 21 NTHR 0.1934 ****
349	343 CA 3.970050 2.845790 -0.000000 CT 21 NTHR 0.0034 ****
350	344 HA 3.671660 3.400130 -0.889820 HP 21 NTHR 0.1087 ****
351	345 CB 3.576960 3.653840 1.232140 6T 21 NTHR 0.4514 ****
352	346 HB 4.075060 4.623020 1.205790 H1 21 NTHR -0.0323 ****
353	347 CG2 2.065940 3.859420 1.244380 6t 21 NTHR -0.2554 ****
354	348 HG21 1.567130 2.890630 1.271210 HC 21 NTHR 0.0627 ****
355	349 HG22 1.784430 4.436950 2.124900 HC 21 NTHR 0.0627 ****
356	350 HG23 1.764700 4.397850 0.345796 HC 21 NTHR 0.0627 ****
357	351 OG1 3.971500 2.947410 2.411210 OH 21 NTHR -0.6764 ****
358	352 HG1 3.724050 3.456080 3.186860 HO 21 NTHR 0.4070 ****
359	353 C 5.485540 2.705210 -0.000004 C 21 NTHR 0.6163 ****
360	354 O 6.008820 1.593180 -0.000008 O 21 NTHR -0.5722 ****
361	355 N 3.325770 1.547910 -0.000002 N3 22 NTRP 0.1913 ****
362	356 H1 4.046150 0.839991 -0.000003 H 22 NTRP 0.1888 ****
363	357 H2 2.823090 1.499510 -0.874687 H 22 NTRP 0.1888 ****
364	358 H3 2.823100 1.499510 0.874685 H 22 NTRP 0.1888 ****
365	359 CA 3.970050 2.845790 -0.000000 CT 22 NTRP 0.0421 ****
366	360 HA 3.671660 3.400130 -0.889820 HP 22 NTRP 0.1162 ****
367	361 CB 3.576960 3.653840 1.232140 6W 22 NTRP 0.0543 ****
368	362 HB2 2.497000 3.801070 1.241380 HC 22 NTRP 0.0222 ****
369	363 HB3 3.877480 3.115790 2.131200 HC 22 NTRP 0.0222 ****
370	364 CG 4.200810 5.026060 1.321090 C* 22 NTRP -0.1654 ****
371	365 CD1 4.023450 5.931080 2.293240 CW 22 NTRP -0.1788 ****
372	366 HD1 3.368840 5.705470 3.135070 H4 22 NTRP 0.2195 ****
373	367 NE1 4.811940 7.073550 1.949810 NA 22 NTRP -0.3444 ****
374	368 HE1 4.882920 7.922010 2.493120 H 22 NTRP 0.3412 ****
375	369 CE2 5.427350 6.842060 0.816764 CN 22 NTRP 0.1575 ****
376	370 CZ2 6.297160 7.689050 0.119605 CA 22 NTRP -0.2710 ****
377	371 HZ2 6.531230 8.676650 0.517050 HA 22 NTRP 0.1589 ****
378	372 CH2 6.814090 7.187010 -1.069020 CA 22 NTRP -0.1080 ****
379	373 HH2 7.498070 7.791860 -1.664360 HA 22 NTRP 0.1411 ****
380	374 CZ3 6.482660 5.953120 -1.505100 CA 22 NTRP -0.2034 ****
381	375 HZ3 6.897660 5.575650 -2.439650 HA 22 NTRP 0.1458 ****
382	376 CE3 5.604040 5.117350 -0.785636 CA 22 NTRP -0.2265 ****
383	377 HE3 5.358720 4.126570 -1.168080 HA 22 NTRP 0.1646 ****
384	378 CD2 5.083390 5.623000 0.411545 CB 22 NTRP 0.1132 ****
385	379 C 5.485540 2.705210 -0.000004 C 22 NTRP 0.6123 ****
386	380 O 6.008820 1.593180 -0.000008 O 22 NTRP -0.5713 ****
387	381 N 3.325770 1.547910 -0.000002 N3 23 NTYR 0.1940 ****
388	382 H1 4.046150 0.839991 -0.000003 H 23 NTYR 0.1873 ****
389	383 H2 2.823090 1.499510 -0.874687 H 23 NTYR 0.1873 ****
390	384 H3 2.823100 1.499510 0.874685 H 23 NTYR 0.1873 ****
391	385 CA 3.970050 2.845790 -0.000000 CT 23 NTYR 0.0570 ****
392	386 HA 3.671660 3.400130 -0.889820 HP 23 NTYR 0.0983 ****
393	387 CB 3.576960 3.653840 1.232140 6Y 23 NTYR 0.0659 ****
394	388 HB2 2.497000 3.801070 1.241380 HC 23 NTYR 0.0102 ****
395	389 HB3 3.877480 3.115790 2.131200 HC 23 NTYR 0.0102 ****
396	390 CG 4.267330 4.996270 1.194950 CA 23 NTYR -0.0205 ****
397	391 CD1 4.059930 5.918910 2.227280 CA 23 NTYR -0.2002 ****
398	392 HD1 3.400110 5.668220 3.057880 HA 23 NTYR 0.1720 ****
399	393 CE1 4.700000 7.163550 2.192790 CA 23 NTYR -0.2239 ****
400	394 HE1 4.538520 7.881890 2.996540 HA 23 NTYR 0.1650 ****
401	395 CZ 5.547470 7.485540 1.125970 C 23 NTYR 0.3139 ****
402	396 OH 6.169250 8.694620 1.092470 OH 23 NTYR -0.5578 ****
403	397 HH 5.956330 9.246980 1.848210 HO 23 NTYR 0.4001 ****
404	398 CE2 5.754880 6.562900 0.093635 CA 23 NTYR -0.2239 ****
405	399 HE2 6.414690 6.813600 -0.736962 HA 23 NTYR 0.1650 ****
406	400 CD2 5.114810 5.318260 0.128119 CA 23 NTYR -0.2002 ****
407	401 HD2 5.276290 4.599920 -0.675627 HA 23 NTYR 0.1720 ****
408	402 C 5.485540 2.705210 -0.000004 C 23 NTYR 0.6123 ****
409	403 O 6.008820 1.593180 -0.000008 O 23 NTYR -0.5713 ****
410	404 N -0.697425 -3.607079 -0.000002 N3 24 NVAL 0.0577 ****
411	405 H1 -1.661947 -3.307422 -0.000005 H 24 NVAL 0.2272 ****
412	406 H2 -0.502210 -4.072825 0.874685 H 24 NVAL 0.2272 ****
413	407 H3 -0.502207 -4.072817 -0.874687 H 24 NVAL 0.2272 ****
414	408 CA 0.141102 -2.425360 0.000000 CT 24 NVAL -0.0054 ****
415	409 HA 0.770645 -2.425928 0.889823 HP 24 NVAL 0.1093 ****
416	410 CB 1.038975 -2.389306 -1.232136 6V 24 NVAL 0.3196 ****
417	411 HB 1.679695 -3.271048 -1.241373 HC 24 NVAL -0.0221 ****
418	412 CG1 0.176205 -2.375115 -2.489540 CT 24 NVAL -0.3129 ****
419	413 HG11 -0.464515 -1.493351 -2.481243 HC 24 NVAL 0.0735 ****
420	414 HG12 0.817499 -2.349342 -3.370557 HC 24 NVAL 0.0735 ****
421	415 HG13 -0.441910 -3.272494 -2.516832 HC 24 NVAL 0.0735 ****
422	416 CG2 1.903437 -1.133552 -1.194573 CT 24 NVAL -0.3129 ****
423	417 HG21 2.520299 -1.143225 -0.295962 HC 24 NVAL 0.0735 ****
424	418 HG22 2.545410 -1.107289 -2.075070 HC 24 NVAL 0.0735 ****
425	419 HG23 1.263374 -0.251321 -1.185786 HC 24 NVAL 0.0735 ****
426	420 C -0.699843 -1.156785 0.000000 C 24 NVAL 0.6163 ****
427	421 O -1.928294 -1.193397 -0.000001 O 24 NVAL -0.5722 ****
428	422 N 0.000000 0.000000 0.000000 N 25 ALA -0.4157 ****
429	423 H 1.010002 0.000000 0.000000 H 25 ALA 0.2719 ****
430	424 CA -0.686943 1.275813 0.000000 CT 25 ALA 0.0337 ****
431	425 HA -1.311786 1.352617 -0.889821 H1 25 ALA 0.0823 ****
432	426 CB -1.573574 1.421939 1.232139 CT 25 ALA -0.1825 ****
433	427 HB1 -0.960794 1.356287 2.131200 HC 25 ALA 0.0603 ****
434	428 HB2 -2.076724 2.388506 1.205788 HC 25 ALA 0.0603 ****
435	429 HB3 -2.317799 0.625623 1.241379 HC 25 ALA 0.0603 ****
436	430 C 0.303531 2.431423 -0.000004 C 25 ALA 0.5973 ****
437	431 O 1.513481 2.215893 -0.000006 O 25 ALA -0.5679 ****
438	432 N -0.248843 3.665447 -0.000006 N 26 ARG -0.3479 ****
439	433 H -1.251189 3.789572 -0.000005 H 26 ARG 0.2747 ****
440	434 CA 0.665599 4.789450 -0.000008 CT 26 ARG -0.2637 ****
441	435 HA 1.293745 4.747473 0.889812 H1 26 ARG 0.1560 ****
442	436 CB 1.563893 4.766366 -1.232148 6R 26 ARG -0.0007 ****
443	437 HB2 2.145227 3.844389 -1.241387 HC 26 ARG 0.0327 ****
444	438 HB3 0.949692 4.817030 -2.131208 HC 26 ARG 0.0327 ****
445	439 CG 2.509085 5.962538 -1.194588 CT 26 ARG 0.0390 ****
446	440 HG2 1.928439 6.884960 -1.185799 HC 26 ARG 0.0285 ****
447	441 HG3 3.123978 5.912310 -0.295980 HC 26 ARG 0.0285 ****
448	442 CD 3.407370 5.939450 -2.426728 CT 26 ARG 0.0486 ****
449	443 HD2 3.988716 5.017468 -2.435968 H1 26 ARG 0.0687 ****
450	444 HD3 2.793173 5.990127 -3.325778 H1 26 ARG 0.0687 ****
451	445 NE 4.340381 7.088318 -2.424488 N2 26 ARG -0.5295 ****
452	446 HE 4.298960 7.741301 -1.655079 H 26 ARG 0.3456 ****
453	447 CZ 5.230888 7.300159 -3.389389 CA 26 ARG 0.8076 ****
454	448 NH1 5.345382 6.485130 -4.434138 N2 26 ARG -0.8627 ****
455	449 HH11 4.743766 5.677299 -4.508858 H 26 ARG 0.4478 ****
456	450 HH12 6.033411 6.677757 -5.148008 H 26 ARG 0.4478 ****
457	451 NH2 6.021064 8.365074 -3.286999 N2 26 ARG -0.8627 ****
458	452 HH21 5.931528 8.981998 -2.492339 H 26 ARG 0.4478 ****
459	453 HH22 6.707026 8.551959 -4.004379 H 26 ARG 0.4478 ****
460	454 C -0.090081 6.110594 -0.000004 C 26 ARG 0.7341 ****
461	455 O -1.318978 6.126263 0.000000 O 26 ARG -0.5894 ****
462	456 N 0.684337 7.218839 -0.000004 N 27 ASH -0.4157 ****
463	457 H 1.692152 7.152403 -0.000006 H 27 ASH 0.2719 ****
464	458 CA -0.002605 8.494652 -0.000002 CT 27 ASH 0.0341 ****
465	459 HA -0.627451 8.571456 -0.889821 H1 27 ASH 0.0864 ****
466	460 CB -0.889233 8.640778 1.232139 6d 27 ASH -0.0316 ****
467	461 HB2 -1.633459 7.844462 1.241380 HC 27 ASH 0.0488 ****
468	462 HB3 -0.276452 8.575125 2.131198 HC 27 ASH 0.0488 ****
469	463 CG -1.593743 9.995023 1.194529 C 27 ASH 0.6462 ****
470	464 OD1 -2.713994 10.045698 0.620011 O 27 ASH -0.5554 ****
471	465 OD2 -1.004940 10.965921 1.740668 OH 27 ASH -0.6376 ****
472	466 HD2 -1.541945 11.756823 1.652919 HO 27 ASH 0.4747 ****
473	467 C 0.987868 9.650262 -0.000008 C 27 ASH 0.5973 ****
474	468 O 2.197819 9.434732 -0.000013 O 27 ASH -0.5679 ****
475	469 N 0.435494 10.884286 -0.000008 N 28 ASN -0.4157 ****
476	470 H -0.566851 11.008411 -0.000005 H 28 ASN 0.2719 ****
477	471 CA 1.349937 12.008289 -0.000012 CT 28 ASN 0.0143 ****
478	472 HA 1.978085 11.966312 0.889807 H1 28 ASN 0.1048 ****
479	473 CB 2.248228 11.985206 -1.232154 6N 28 ASN -0.2041 ****
480	474 HB2 2.829561 11.063228 -1.241395 HC 28 ASN 0.0797 ****
481	475 HB3 1.634025 12.035869 -2.131212 HC 28 ASN 0.0797 ****
482	476 CG 3.208742 13.165839 -1.232156 C 28 ASN 0.7130 ****
483	477 OD1 3.191688 13.983845 -0.315088 O 28 ASN -0.5931 ****
484	478 ND2 4.048962 13.252860 -2.265938 N 28 ASN -0.9191 ****
485	479 HD21 4.707234 14.017313 -2.314759 H 28 ASN 0.4196 ****
486	480 HD22 4.022509 12.553851 -2.994478 H 28 ASN 0.4196 ****
487	481 C 0.594257 13.329433 -0.000006 C 28 ASN 0.5973 ****
488	482 O -0.634640 13.345102 0.000000 O 28 ASN -0.5679 ****
489	483 N 1.368675 14.437678 -0.000007 N 29 ASP -0.5163 ****
490	484 H 2.376490 14.371242 -0.000012 H 29 ASP 0.2936 ****
491	485 CA 0.681732 15.713491 -0.000004 CT 29 ASP 0.0381 ****
492	486 HA 0.056885 15.790295 -0.889822 H1 29 ASP 0.0880 ****
493	487 CB -0.204893 15.859616 1.232139 6D 29 ASP -0.0303 ****
494	488 HB2 -0.949119 15.063301 1.241382 HC 29 ASP -0.0122 ****
495	489 HB3 0.407890 15.793964 2.131197 HC 29 ASP -0.0122 ****
496	490 CG -0.909403 17.213862 1.194531 C 29 ASP 0.7994 ****
497	491 OD1 -2.029656 17.264537 0.620016 O2 29 ASP -0.8014 ****
498	492 OD2 -0.320599 18.184759 1.740669 O2 29 ASP -0.8014 ****
499	493 C 1.672206 16.869101 -0.000011 C 29 ASP 0.5366 ****
500	494 O 2.882156 16.653571 -0.000019 O 29 ASP -0.5819 ****
501	495 N 1.119832 18.103125 -0.000011 N 30 CYM -0.4157 ****
502	496 H 0.117486 18.227250 -0.000005 H 30 CYM 0.2719 ****
503	497 CA 2.034274 19.227128 -0.000016 CT 30 CYM -0.0351 ****
504	498 HA 2.662424 19.185151 0.889801 H1 30 CYM 0.0508 ****
505	499 CB 2.932563 19.204045 -1.232160 6c 30 CYM -0.2413 ****
506	500 HB3 2.318358 19.254709 -2.131217 H1 30 CYM 0.1122 ****
507	501 HB2 3.513896 18.282068 -1.241402 H1 30 CYM 0.1122 ****
508	502 SG 4.130620 20.554163 -1.366065 SH 30 CYM -0.8844 ****
509	503 C 1.278594 20.548272 -0.000008 C 30 CYM 0.5973 ****
510	504 O 0.049697 20.563941 0.000001 O 30 CYM -0.5679 ****
511	505 N 2.053012 21.656517 -0.000011 N 31 CYS -0.4157 ****
512	506 H 3.060827 21.590081 -0.000018 H 31 CYS 0.2719 ****
513	507 CA 1.366070 22.932330 -0.000006 CT 31 CYS 0.0213 ****
514	508 HA 0.741221 23.009134 -0.889822 H1 31 CYS 0.1124 ****
515	509 CB 0.479447 23.078455 1.232139 6C 31 CYS -0.1231 ****
516	510 HB2 -0.264779 22.282139 1.241383 H1 31 CYS 0.1112 ****
517	511 HB3 1.092232 23.012802 2.131196 H1 31 CYS 0.1112 ****
518	512 SG -0.443569 24.629649 1.366044 SH 31 CYS -0.3119 ****
519	513 HG -1.041077 24.336927 2.517647 HS 31 CYS 0.1933 ****
520	514 C 2.356543 24.087940 -0.000015 C 31 CYS 0.5973 ****
521	515 O 3.566494 23.872410 -0.000026 O 31 CYS -0.5679 ****
522	516 N 1.804169 25.321964 -0.000013 N 32 CYX -0.4157 ****
523	517 H 0.801823 25.446089 -0.000005 H 32 CYX 0.2719 ****
524	518 CA 2.718612 26.445967 -0.000020 CT 32 CYX 0.0429 ****
525	519 HA 3.346764 26.403989 0.889796 H1 32 CYX 0.0766 ****
526	520 CB 3.616898 26.422884 -1.232166 CT 32 CYX -0.0790 ****
527	521 HB2 4.198231 25.500907 -1.241410 H1 32 CYX 0.0910 ****
528	522 HB3 3.002691 26.473548 -2.131222 H1 32 CYX 0.0910 ****
529	523 SG 4.814955 27.773002 -1.366073 S 32 CYX -0.1081 ****
530	524 C 1.962932 27.767111 -0.000011 C 32 CYX 0.5973 ****
531	525 O 0.734035 27.782780 0.000001 O 32 CYX -0.5679 ****
532	526 N 2.737350 28.875356 -0.000015 N 33 GLH -0.4157 ****
533	527 H 3.745165 28.808920 -0.000024 H 33 GLH 0.2719 ****
534	528 CA 2.050407 30.151169 -0.000008 CT 33 GLH 0.0145 ****
535	529 HA 1.425556 30.227973 -0.889823 H1 33 GLH 0.0779 ****
536	530 CB 1.163787 30.297294 1.232139 6J 33 GLH -0.0071 ****
537	531 HB2 0.419561 29.500978 1.241384 HC 33 GLH 0.0256 ****
538	532 HB3 1.776574 30.231641 2.131194 HC 33 GLH 0.0256 ****
539	533 CG 0.467119 31.636466 1.194955 6j 33 GLH -0.0174 ****
540	534 HG2 1.210761 32.433342 1.186159 HC 33 GLH 0.0430 ****
541	535 HG3 -0.146258 31.702671 0.296351 HC 33 GLH 0.0430 ****
542	536 CD -0.420653 31.782781 2.428721 C 33 GLH 0.6801 ****
543	537 OE1 0.099038 32.298082 3.454388 O 33 GLH -0.5838 ****
544	538 OE2 -1.610030 31.377852 2.333740 OH 33 GLH -0.6511 ****
545	539 HE2 -2.065036 31.521828 3.166704 HO 33 GLH 0.4641 ****
546	540 C 3.040881 31.306779 -0.000019 C 33 GLH 0.5973 ****
547	541 O 4.250831 31.091249 -0.000032 O 33 GLH -0.5679 ****
548	542 N 2.488507 32.540803 -0.000015 N 34 GLN -0.4157 ****
549	543 H 1.486161 32.664928 -0.000006 H 34 GLN 0.2719 ****
550	544 CA 3.402949 33.664806 -0.000024 CT 34 GLN -0.0031 ****
551	545 HA 4.031103 33.622828 0.889790 H1 34 GLN 0.0850 ****
552	546 CB 4.301233 33.641723 -1.232172 6Q 34 GLN -0.0036 ****
553	547 HB2 4.882566 32.719746 -1.241417 HC 34 GLN 0.0171 ****
554	548 HB3 3.687024 33.692388 -2.131227 HC 34 GLN 0.0171 ****
555	549 CG 5.246424 34.837895 -1.194620 6q 34 GLN -0.0645 ****
556	550 HG2 4.665779 35.760317 -1.185824 HC 34 GLN 0.0352 ****
557	551 HG3 5.861325 34.787667 -0.296017 HC 34 GLN 0.0352 ****
558	552 CD 6.162013 34.851121 -2.410347 C 34 GLN 0.6951 ****
559	553 OE1 6.079562 33.969795 -3.262937 O 34 GLN -0.6086 ****
560	554 NE2 7.037544 35.855899 -2.488385 N 34 GLN -0.9407 ****
561	555 HE21 7.668551 35.911867 -3.275030 H 34 GLN 0.4251 ****
562	556 HE22 7.064922 36.555492 -1.760435 H 34 GLN 0.4251 ****
563	557 C 2.647269 34.985950 -0.000013 C 34 GLN 0.5973 ****
564	558 O 1.418372 35.001619 0.000002 O 34 GLN -0.5679 ****
565	559 N 3.421687 36.094195 -0.000018 N 35 GLU -0.5163 ****
566	560 H 4.429502 36.027759 -0.000029 H 35 GLU 0.2936 ****
567	561 CA 2.734745 37.370008 -0.000010 CT 35 GLU 0.0397 ****
568	562 HA 2.109892 37.446813 -0.889824 H1 35 GLU 0.1105 ****
569	563 CB 1.848127 37.516133 1.232139 6E 35 GLU 0.0560 ****
570	564 HB2 1.103902 36.719817 1.241386 HC 35 GLU -0.0173 ****
571	565 HB3 2.460916 37.450480 2.131193 HC 35 GLU -0.0173 ****
572	566 CG 1.151459 38.855305 1.194956 6e 35 GLU 0.0136 ****
573	567 HG2 1.895101 39.652181 1.186160 HC 35 GLU -0.0425 ****
574	568 HG3 0.538080 38.921510 0.296354 HC 35 GLU -0.0425 ****
575	569 CD 0.263689 39.001620 2.428725 C 35 GLU 0.8054 ****
576	570 OE1 0.783382 39.516921 3.454390 O2 35 GLU -0.8188 ****
577	571 OE2 -0.925687 38.596691 2.333746 O2 35 GLU -0.8188 ****
578	572 C 3.725218 38.525618 -0.000023 C 35 GLU 0.5366 ****
579	573 O 4.935168 38.310088 -0.000039 O 35 GLU -0.5819 ****
580	574 N 3.172844 39.759642 -0.000018 N 36 GLY -0.4157 ****
581	575 H 2.170498 39.883767 -0.000006 H 36 GLY 0.2719 ****
582	576 CA 4.087287 40.883645 -0.000028 CT 36 GLY -0.0252 ****
583	577 HA2 4.715442 40.841667 0.889785 H1 36 GLY 0.0698 ****
584	578 HA3 4.715419 40.841677 -0.889859 H1 36 GLY 0.0698 ****
585	579 C 3.315517 42.195456 -0.000015 C 36 GLY 0.5973 ****
586	580 O 2.086519 42.196115 0.000002 O 36 GLY -0.5679 ****
587	581 N 4.076334 43.313083 -0.000022 N 37 HID -0.4157 ****
588	582 H 5.084885 43.258968 -0.000035 H 37 HID 0.2719 ****
589	583 CA 3.373851 44.580405 -0.000011 CT 37 HID 0.0188 ****
590	584 HA 2.748104 44.649568 -0.889824 H1 37 HID 0.0881 ****
591	585 CB 2.485517 44.715683 1.232140 6H 37 HID -0.0462 ****
592	586 HB2 1.751078 43.910332 1.241388 HC 37 HID 0.0402 ****
593	587 HB3 3.099064 44.657524 2.131192 HC 37 HID 0.0402 ****
594	588 CG 1.710242 46.008403 1.321100 CC 37 HID -0.0266 ****
595	589 ND1 0.856635 46.283803 2.382990 NA 37 HID -0.3811 ****
596	590 HD1 0.673220 45.677713 3.169832 H 37 HID 0.3649 ****
597	591 CE1 0.327831 47.476516 2.182527 CR 37 HID 0.2057 ****
598	592 HE1 -0.377146 47.888478 2.904596 H5 37 HID 0.1392 ****
599	593 NE2 0.795534 47.967505 1.061682 NB 37 HID -0.5727 ****
600	594 CD2 1.660181 47.085480 0.492464 CV 37 HID 0.1292 ****
601	595 HD2 2.146891 47.331356 -0.451338 H4 37 HID 0.1147 ****
602	596 C 4.350129 45.748034 -0.000026 C 37 HID 0.5973 ****
603	597 O 5.562622 45.547306 -0.000044 O 37 HID -0.5679 ****
604	598 N 3.782715 46.975215 -0.000019 N 38 HIE -0.4157 ****
605	599 H 2.778927 47.087081 -0.000005 H 38 HIE 0.2719 ****
606	600 CA 4.683353 48.110309 -0.000031 CT 38 HIE -0.0581 ****
607	601 HA 5.311977 48.076010 0.889781 H1 38 HIE 0.1360 ****
608	602 CB 5.581846 48.098206 -1.232183 6h 38 HIE -0.0074 ****
609	603 HB2 6.174403 47.183402 -1.241431 HC 38 HIE 0.0367 ****
610	604 HB3 4.967060 48.141361 -2.131235 HC 38 HIE 0.0367 ****
611	605 CG 6.558454 49.246428 -1.321144 CC 38 HIE 0.1868 ****
612	606 ND1 7.445647 49.378243 -2.383036 NB 38 HIE -0.5432 ****
613	607 CE1 8.162729 50.468194 -2.182574 CR 38 HIE 0.1635 ****
614	608 HE1 8.925678 50.759078 -2.904644 H5 38 HIE 0.1435 ****
615	609 NE2 7.781796 51.029180 -1.061729 NA 38 HIE -0.2795 ****
616	610 HE2 8.171520 51.877791 -0.676927 H 38 HIE 0.3339 ****
617	611 CD2 6.784317 50.300747 -0.492509 CW 38 HIE -0.2207 ****
618	612 HD2 6.344472 50.623046 0.451293 H4 38 HIE 0.1862 ****
619	613 C 3.911584 49.422119 -0.000016 C 38 HIE 0.5973 ****
620	614 O 2.682588 49.422770 0.000004 O 38 HIE -0.5679 ****
621	615 N 4.672401 50.539746 -0.000024 N 39 HIP -0.3479 ****
622	616 H 5.680952 50.485631 -0.000039 H 39 HIP 0.2747 ****
623	617 CA 3.969918 51.807068 -0.000012 CT 39 HIP -0.1354 ****
624	618 HA 3.344169 51.876232 -0.889823 H1 39 HIP 0.1212 ****
625	619 CB 3.081586 51.942346 1.232141 6+ 39 HIP -0.0414 ****
626	620 HB2 2.347148 51.136995 1.241390 HC 39 HIP 0.0810 ****
627	621 HB3 3.695136 51.884186 2.131192 HC 39 HIP 0.0810 ****
628	622 CG 2.306312 53.235066 1.321103 CC 39 HIP -0.0012 ****
629	623 ND1 1.452707 53.510465 2.382995 NA 39 HIP -0.1513 ****
630	624 HD1 1.269294 52.904376 3.169837 H 39 HIP 0.3866 ****
631	625 CE1 0.923903 54.703179 2.182533 CR 39 HIP -0.0170 ****
632	626 HE1 0.218927 55.115141 2.904604 H5 39 HIP 0.2681 ****
633	627 NE2 1.391603 55.194168 1.061687 NA 39 HIP -0.1718 ****
634	628 HE2 1.146189 56.095165 0.676886 H 39 HIP 0.3911 ****
635	629 CD2 2.256249 54.312143 0.492468 CW 39 HIP -0.1141 ****
636	630 HD2 2.742957 54.558019 -0.451335 H4 39 HIP 0.2317 ****
637	631 C 4.946195 52.974697 -0.000029 C 39 HIP 0.7341 ****
638	632 O 6.158689 52.773969 -0.000050 O 39 HIP -0.5894 ****
639	633 N 4.378782 54.201878 -0.000020 N 40 ILE -0.4157 ****
640	634 H 3.374994 54.313744 -0.000004 H 40 ILE 0.2719 ****
641	635 CA 5.279420 55.336972 -0.000034 CT 40 ILE -0.0597 ****
642	636 HA 5.908046 55.302673 0.889776 H1 40 ILE 0.0869 ****
643	637 CB 6.158500 55.288324 -1.245217 6I 40 ILE 0.1303 ****
644	638 HB 6.737928 54.365086 -1.245697 HC 40 ILE 0.0187 ****
645	639 CG2 5.279333 55.336940 -2.490334 6i 40 ILE -0.3204 ****
646	640 HG21 4.699905 56.260179 -2.490784 HC 40 ILE 0.0882 ****
647	641 HG22 5.907191 55.302196 -3.380664 HC 40 ILE 0.0882 ****
648	642 HG23 4.601605 54.483258 -2.490765 HC 40 ILE 0.0882 ****
649	643 CG1 7.106387 56.482946 -1.245230 CT 40 ILE -0.0430 ****
650	644 HG12 6.527659 57.406624 -1.245211 HC 40 ILE 0.0236 ****
651	645 HG13 7.735008 56.448656 -0.355418 HC 40 ILE 0.0236 ****
652	646 CD1 7.985467 56.434299 -2.490414 CT 40 ILE -0.0660 ****
653	647 HD11 7.357532 56.469033 -3.380694 HC 40 ILE 0.0186 ****
654	648 HD12 8.663191 57.287990 -2.490913 HC 40 ILE 0.0186 ****
655	649 HD13 8.564882 55.511065 -2.490893 HC 40 ILE 0.0186 ****
656	650 C 4.507651 56.648782 -0.000017 C 40 ILE 0.5973 ****
657	651 O 3.278655 56.649433 0.000006 O 40 ILE -0.5679 ****
658	652 N 5.268468 57.766409 -0.000026 N 41 LEU -0.4157 ****
659	653 H 6.277019 57.712294 -0.000044 H 41 LEU 0.2719 ****
660	654 CA 4.565985 59.033731 -0.000012 CT 41 LEU -0.0518 ****
661	655 HA 3.940235 59.102895 -0.889822 H1 41 LEU 0.0922 ****
662	656 CB 3.677656 59.169009 1.232142 6L 41 LEU -0.1102 ****
663	657 HB2 2.943218 58.363658 1.241393 HC 41 LEU 0.0457 ****
664	658 HB3 4.291207 59.110849 2.131192 HC 41 LEU 0.0457 ****
665	659 CG 2.957597 60.512784 1.194595 CT 41 LEU 0.3531 ****
666	660 HG 3.691436 61.318694 1.185794 HC 41 LEU -0.0361 ****
667	661 CD1 2.098582 60.594198 -0.062828 CT 41 LEU -0.4121 ****
668	662 HD11 1.364149 59.788819 -0.054517 HC 41 LEU 0.1000 ****
669	663 HD12 1.583670 61.554512 -0.090164 HC 41 LEU 0.1000 ****
670	664 HD13 2.733093 60.497519 -0.943827 HC 41 LEU 0.1000 ****
671	665 CD2 2.069276 60.648056 2.426750 CT 41 LEU -0.4121 ****
672	666 HD21 2.682825 60.589910 3.325790 HC 41 LEU 0.1000 ****
673	667 HD22 1.554342 61.608408 2.400399 HC 41 LEU 0.1000 ****
674	668 HD23 1.334824 59.842702 2.436001 HC 41 LEU 0.1000 ****
675	669 C 5.542262 60.201360 -0.000031 C 41 LEU 0.5973 ****
676	670 O 6.754756 60.000632 -0.000055 O 41 LEU -0.5679 ****
677	671 N 4.974849 61.428541 -0.000021 N 42 LYN -0.4157 ****
678	672 H 3.971061 61.540407 -0.000003 H 42 LYN 0.2719 ****
679	673 CA 5.875487 62.563635 -0.000037 CT 42 LYN -0.0721 ****
680	674 HA 6.504114 62.529336 0.889772 H1 42 LYN 0.0994 ****
681	675 CB 6.773975 62.551533 -1.232192 6k 42 LYN -0.0484 ****
682	676 HB2 7.366532 61.636729 -1.241444 HC 42 LYN 0.0340 ****
683	677 HB3 6.159185 62.594688 -2.131242 HC 42 LYN 0.0340 ****
684	678 CG 7.704478 63.759166 -1.194647 CT 42 LYN 0.0661 ****
685	679 HG2 7.112603 64.674424 -1.185846 HC 42 LYN 0.0104 ****
686	680 HG3 8.319955 63.716455 -0.296049 HC 42 LYN 0.0104 ****
687	681 CD 8.602957 63.747060 -2.426802 CT 42 LYN -0.0377 ****
688	682 HD2 9.195527 62.832251 -2.436054 HC 42 LYN 0.0115 ****
689	683 HD3 7.988172 63.790228 -3.325842 HC 42 LYN 0.0115 ****
690	684 CE 9.533470 64.954698 -2.389247 CT 42 LYN 0.3260 ****
691	685 HE2 8.941595 65.869955 -2.380446 HP 42 LYN -0.0336 ****
692	686 HE3 10.148946 64.911986 -1.490657 HP 42 LYN -0.0336 ****
693	687 NZ 10.399545 64.943031 -3.576972 N3 42 LYN -1.0358 ****
694	688 HZ2 11.015820 65.742842 -3.552101 H 42 LYN 0.3860 ****
695	689 HZ3 10.948391 64.095217 -3.585092 H 42 LYN 0.3860 ****
696	690 C 5.103718 63.875445 -0.000018 C 42 LYN 0.5973 ****
697	691 O 3.874722 63.876096 0.000007 O 42 LYN -0.5679 ****
698	692 N 5.864535 64.993072 -0.000029 N 43 LYS -0.3479 ****
699	693 H 6.873086 64.938957 -0.000048 H 43 LYS 0.2747 ****
700	694 CA 5.162052 66.260394 -0.000013 CT 43 LYS -0.2400 ****
701	695 HA 4.536300 66.329558 -0.889821 H1 43 LYS 0.1426 ****
702	696 CB 4.273726 66.395672 1.232144 6K 43 LYS -0.0094 ****
703	697 HB2 3.539287 65.590321 1.241396 HC 43 LYS 0.0362 ****
704	698 HB3 4.887279 66.337512 2.131192 HC 43 LYS 0.0362 ****
705	699 CG 3.553666 67.739447 1.194598 CT 43 LYS 0.0187 ****
706	700 HG2 4.287506 68.545357 1.185796 HC 43 LYS 0.0103 ****
707	701 HG3 2.939509 67.798157 0.296002 HC 43 LYS 0.0103 ****
708	702 CD 2.665348 67.874718 2.426755 CT 43 LYS -0.0479 ****
709	703 HD2 1.930896 67.069364 2.436007 HC 43 LYS 0.0621 ****
710	704 HD3 3.278899 67.816572 3.325794 HC 43 LYS 0.0621 ****
711	705 CE 1.945280 69.218499 2.389200 CT 43 LYS -0.0143 ****
712	706 HE2 2.679120 70.024409 2.380397 HP 43 LYS 0.1135 ****
713	707 HE3 1.331123 69.277209 1.490611 HP 43 LYS 0.1135 ****
714	708 NZ 1.088999 69.348896 3.576925 N3 43 LYS -0.3854 ****
715	709 HZ1 1.657951 69.294958 4.409685 H 43 LYS 0.3400 ****
716	710 HZ2 0.612101 70.238873 3.552055 H 43 LYS 0.3400 ****
717	711 HZ3 0.408658 68.602467 3.585047 H 43 LYS 0.3400 ****
718	712 C 6.138329 67.428023 -0.000034 C 43 LYS 0.7341 ****
719	713 O 7.350823 67.227295 -0.000060 O 43 LYS -0.5894 ****
720	714 N 5.570916 68.655204 -0.000022 N 44 MET -0.4157 ****
721	715 H 4.567128 68.767070 -0.000002 H 44 MET 0.2719 ****
722	716 CA 6.471554 69.790298 -0.000040 CT 44 MET -0.0237 ****
723	717 HA 7.100183 69.755999 0.889768 H1 44 MET 0.0880 ****
724	718 CB 7.370039 69.778196 -1.232197 6M 44 MET 0.0342 ****
725	719 HB2 7.962596 68.863392 -1.241450 HC 44 MET 0.0241 ****
726	720 HB3 6.755247 69.821351 -2.131245 HC 44 MET 0.0241 ****
727	721 CG 8.300543 70.985830 -1.194653 CT 44 MET 0.0018 ****
728	722 HG2 7.708668 71.901087 -1.185851 H1 44 MET 0.0440 ****
729	723 HG3 8.916021 70.943118 -0.296057 H1 44 MET 0.0440 ****
730	724 SD 9.374238 70.985582 -2.651804 S 44 MET -0.2737 ****
731	725 CE 10.317368 72.462854 -2.341060 CT 44 MET -0.0536 ****
732	726 HE1 10.852371 72.361090 -1.396861 H1 44 MET 0.0684 ****
733	727 HE2 11.033056 72.614325 -3.149114 H1 44 MET 0.0684 ****
734	728 HE3 9.645018 73.319058 -2.286646 H1 44 MET 0.0684 ****
735	729 C 5.699785 71.102108 -0.000019 C 44 MET 0.5973 ****
736	730 O 4.470789 71.102759 0.000009 O 44 MET -0.5679 ****
737	731 N 6.460602 72.219735 -0.000031 N 45 PHE -0.4157 ****
738	732 H 7.469153 72.165620 -0.000053 H 45 PHE 0.2719 ****
739	733 CA 5.758119 73.487057 -0.000014 CT 45 PHE -0.0024 ****
740	734 HA 5.132365 73.556221 -0.889821 H1 45 PHE 0.0978 ****
741	735 CB 4.869795 73.622335 1.232145 6F 45 PHE -0.0343 ****
742	736 HB2 4.135357 72.816983 1.241399 HC 45 PHE 0.0295 ****
743	737 HB3 5.483350 73.564174 2.131192 HC 45 PHE 0.0295 ****
744	738 CG 4.094521 74.915054 1.321113 CA 45 PHE 0.0118 ****
745	739 CD1 3.246140 75.148987 2.409930 CA 45 PHE -0.1256 ****
746	740 HD1 3.145257 74.397962 3.193441 HA 45 PHE 0.1330 ****
747	741 CE1 2.527338 76.347533 2.492407 CA 45 PHE -0.1704 ****
748	742 HE1 1.866815 76.529669 3.340140 HA 45 PHE 0.1430 ****
749	743 CZ 2.656915 77.312161 1.486075 CA 45 PHE -0.1072 ****
750	744 HZ 2.097270 78.245313 1.550288 HA 45 PHE 0.1297 ****
751	745 CE2 3.505288 77.078234 0.397249 CA 45 PHE -0.1704 ****
752	746 HE2 3.606171 77.829258 -0.386258 HA 45 PHE 0.1430 ****
753	747 CD2 4.224098 75.879682 0.314765 CA 45 PHE -0.1256 ****
754	748 HD2 4.884613 75.697552 -0.532960 HA 45 PHE 0.1330 ****
755	749 C 6.734396 74.654686 -0.000036 C 45 PHE 0.5973 ****
756	750 O 7.946890 74.453958 -0.000065 O 45 PHE -0.5679 ****
757	751 N 6.166983 75.881867 -0.000023 N 46 PRO -0.2548 ****
758	752 CD 4.709814 75.931247 0.000010 CT 46 PRO 0.0192 ****
759	753 HD2 4.340659 75.780157 1.014404 H1 46 PRO 0.0391 ****
760	754 HD3 4.319176 75.147294 -0.648772 H1 46 PRO 0.0391 ****
761	755 CG 4.413659 77.305952 -0.521986 CT 46 PRO 0.0189 ****
762	756 HG2 3.564707 77.696693 0.038990 HC 46 PRO 0.0213 ****
763	757 HG3 4.167312 77.282642 -1.583532 HC 46 PRO 0.0213 ****
764	758 CB 5.659986 78.122107 -0.275710 6P 46 PRO -0.0070 ****
765	759 HB2 5.503708 78.749677 0.601693 HC 46 PRO 0.0253 ****
766	760 HB3 5.846432 78.753224 -1.144641 HC 46 PRO 0.0253 ****
767	761 CA 7.068869 77.018534 -0.000042 CT 46 PRO -0.0266 ****
768	762 HA 7.677624 77.164377 -0.892366 H1 46 PRO 0.0641 ****
769	763 C 7.941154 77.167617 1.238249 C 46 PRO 0.5896 ****
770	764 O 8.061288 76.237306 2.032308 O 46 PRO -0.5748 ****
771	765 N 8.546143 78.368696 1.377275 N 47 SER -0.4157 ****
772	766 H 8.415008 79.102180 0.695433 H 47 SER 0.2719 ****
773	767 CA 9.384645 78.545372 2.545731 CT 47 SER -0.0249 ****
774	768 HA 8.786255 78.410476 3.446753 H1 47 SER 0.0843 ****
775	769 CB 10.524587 77.532498 2.561650 6S 47 SER 0.2117 ****
776	770 HB2 10.114061 76.522889 2.576962 H1 47 SER 0.0352 ****
777	771 HB3 11.138135 77.661190 1.669958 H1 47 SER 0.0352 ****
778	772 OG 11.328255 77.737655 3.726517 OH 47 SER -0.6546 ****
779	773 HG 12.045859 77.100056 3.736537 HO 47 SER 0.4275 ****
780	774 C 9.999022 79.937574 2.573818 C 47 SER 0.5973 ****
781	775 O 9.758930 80.743516 1.677579 O 47 SER -0.5679 ****
782	776 N 10.799973 80.194088 3.632406 N 48 THR -0.4157 ****
783	777 H 10.965737 79.496504 4.343745 H 48 THR 0.2719 ****
784	778 CA 11.401952 81.510818 3.690991 CT 48 THR -0.0389 ****
785	779 HA 12.021247 81.667387 2.807776 H1 48 THR 0.1007 ****
786	780 CB 10.335866 82.600261 3.737985 6T 48 THR 0.3654 ****
787	781 HB 10.816206 83.577751 3.781511 H1 48 THR 0.0043 ****
788	782 CG2 9.467644 82.516137 2.487101 6t 48 THR -0.2438 ****
789	783 HG21 8.986572 81.539038 2.443131 HC 48 THR 0.0642 ****
790	784 HG22 8.705450 83.294642 2.520189 HC 48 THR 0.0642 ****
791	785 HG23 10.089453 82.654536 1.602621 HC 48 THR 0.0642 ****
792	786 OG1 9.519544 82.418589 4.897953 OH 48 THR -0.6761 ****
793	787 HG1 8.848429 83.104401 4.927544 HO 48 THR 0.4102 ****
794	788 C 12.274239 81.659900 4.929281 C 48 THR 0.5973 ****
795	789 O 12.394366 80.729584 5.723330 O 48 THR -0.5679 ****
796	790 N 12.879227 82.860980 5.068308 N 49 TRP -0.4157 ****
797	791 H 12.748090 83.594465 4.386467 H 49 TRP 0.2719 ****
798	792 CA 13.717730 83.037656 6.236763 CT 49 TRP -0.0275 ****
799	793 HA 13.119341 82.902758 7.137785 H1 49 TRP 0.1123 ****
800	794 CB 14.857673 82.024783 6.252680 6W 49 TRP -0.0050 ****
801	795 HB2 14.447148 81.015173 6.267990 HC 49 TRP 0.0339 ****
802	796 HB3 15.471220 82.153476 5.360987 HC 49 TRP 0.0339 ****
803	797 CG 15.788811 82.130519 7.436694 C* 49 TRP -0.1415 ****
804	798 CD1 16.861024 81.367787 7.690054 CW 49 TRP -0.1638 ****
805	799 HD1 17.137436 80.569912 7.000791 H4 49 TRP 0.2062 ****
806	800 NE1 17.426894 81.836271 8.916925 NA 49 TRP -0.3418 ****
807	801 HE1 18.247509 81.456644 9.367018 H 49 TRP 0.3412 ****
808	802 CE2 16.709129 82.837309 9.362846 CN 49 TRP 0.1380 ****
809	803 CZ2 16.906710 83.587923 10.527978 CA 49 TRP -0.2601 ****
810	804 HZ2 17.744067 83.360165 11.187573 HA 49 TRP 0.1572 ****
811	805 CH2 15.986282 84.602781 10.762425 CA 49 TRP -0.1134 ****
812	806 HH2 16.078488 85.227645 11.650763 HA 49 TRP 0.1417 ****
813	807 CZ3 14.970432 84.832219 9.903412 CA 49 TRP -0.1972 ****
814	808 HZ3 14.257898 85.632495 10.103280 HA 49 TRP 0.1447 ****
815	809 CE3 14.791284 84.062804 8.735500 CA 49 TRP -0.2387 ****
816	810 HE3 13.959394 84.276457 8.064380 HA 49 TRP 0.1700 ****
817	811 CD2 15.718337 83.040643 8.499363 CB 49 TRP 0.1243 ****
818	812 C 14.332106 84.429858 6.264851 C 49 TRP 0.5973 ****
819	813 O 14.092012 85.235801 5.368613 O 49 TRP -0.5679 ****
820	814 N 15.133058 84.686372 7.323439 N 50 TYR -0.4157 ****
821	815 H 15.298823 83.988787 8.034776 H 50 TYR 0.2719 ****
822	816 CA 15.735035 86.003103 7.382024 CT 50 TYR -0.0014 ****
823	817 HA 16.354329 86.159674 6.498808 H1 50 TYR 0.0876 ****
824	818 CB 14.668948 87.092544 7.429021 6Y 50 TYR -0.0152 ****
825	819 HB2 14.048072 87.032860 6.535138 HC 50 TYR 0.0295 ****
826	820 HB3 14.046404 86.954522 8.313050 HC 50 TYR 0.0295 ****
827	821 CG 15.335081 88.446333 7.489301 CA 50 TYR -0.0011 ****
828	822 CD1 14.555810 89.608302 7.539774 CA 50 TYR -0.1906 ****
829	823 HD1 13.468233 89.535752 7.535562 HA 50 TYR 0.1699 ****
830	824 CE1 15.173420 90.863469 7.595651 CA 50 TYR -0.2341 ****
831	825 HE1 14.566693 91.768146 7.634948 HA 50 TYR 0.1656 ****
832	826 CZ 16.570300 90.956657 7.601058 C 50 TYR 0.3226 ****
833	827 OH 17.170260 92.175964 7.655339 OH 50 TYR -0.5579 ****
834	828 HH 16.542696 92.901744 7.686740 HO 50 TYR 0.3992 ****
835	829 CE2 17.349582 89.794688 7.550591 CA 50 TYR -0.2341 ****
836	830 HE2 18.437152 89.867247 7.554793 HA 50 TYR 0.1656 ****
837	831 CD2 16.731976 88.539519 7.494711 CA 50 TYR -0.1906 ****
838	832 HD2 17.338700 87.634844 7.455416 HA 50 TYR 0.1699 ****
839	833 C 16.607324 86.152184 8.620313 C 50 TYR 0.5973 ****
840	834 O 16.727453 85.221867 9.414361 O 50 TYR -0.5679 ****
841	835 N 17.212310 87.353265 8.759341 N 51 VAL -0.4157 ****
842	836 H 17.081172 88.086750 8.077501 H 51 VAL 0.2719 ****
843	837 CA 18.050815 87.529940 9.927795 CT 51 VAL -0.0875 ****
844	838 HA 17.452427 87.395040 10.828818 H1 51 VAL 0.0969 ****
845	839 CB 19.190759 86.517067 9.943709 6V 51 VAL 0.2985 ****
846	840 HB 18.780235 85.507458 9.959019 HC 51 VAL -0.0297 ****
847	841 CG1 20.048682 86.697722 8.695924 CT 51 VAL -0.3192 ****
848	842 HG11 20.459960 87.707029 8.680141 HC 51 VAL 0.0791 ****
849	843 HG12 20.863658 85.973975 8.706797 HC 51 VAL 0.0791 ****
850	844 HG13 19.436507 86.541468 7.807709 HC 51 VAL 0.0791 ****
851	845 CG2 20.047824 86.735858 11.185963 CT 51 VAL -0.3192 ****
852	846 HG21 19.435028 86.606859 12.078125 HC 51 VAL 0.0791 ****
853	847 HG22 20.862791 86.012130 11.197821 HC 51 VAL 0.0791 ****
854	848 HG23 20.459100 87.745175 11.171123 HC 51 VAL 0.0791 ****
855	849 C 18.665189 88.922142 9.955884 C 51 VAL 0.5973 ****
856	850 O 18.425093 89.728087 9.059647 O 51 VAL -0.5679 ****
857	851 N 19.466142 89.178656 11.014471 N 52 CALA -0.3821 ****
858	852 H 19.631909 88.481070 11.725808 H 52 CALA 0.2681 ****
859	853 CA 20.068118 90.495387 11.073057 CT 52 CALA -0.1747 ****
860	854 HA 20.687410 90.651960 10.189841 H1 52 CALA 0.1067 ****
861	855 CB 19.002030 91.584827 11.120057 CT 52 CALA -0.2093 ****
862	856 HB1 18.379488 91.446803 12.004087 HC 52 CALA 0.0764 ****
863	857 HB2 19.482368 92.562318 11.163584 HC 52 CALA 0.0764 ****
864	858 HB3 18.381153 91.525144 10.226174 HC 52 CALA 0.0764 ****
865	859 C 20.940408 90.644468 12.311345 C 52 CALA 0.7731 ****
866	860 O 21.060540 89.714150 13.105392 O2 52 CALA -0.8055 ****
867	861 OXT 21.535263 91.696974 12.532290 O2 52 CALA -0.8055 ****
868	862 N 0.000000 0.000000 0.000000 N 53 CARG -0.3481 ****
869	863 H 1.010002 0.000000 0.000000 H 53 CARG 0.2764 ****
870	864 CA -0.686943 1.275813 0.000000 CT 53 CARG -0.3068 ****
871	865 HA -1.311786 1.352617 -0.889821 H1 53 CARG 0.1447 ****
872	866 CB -1.573574 1.421939 1.232139 6R 53 CARG -0.0374 ****
873	867 HB2 -2.317799 0.625623 1.241379 HC 53 CARG 0.0371 ****
874	868 HB3 -0.960794 1.356287 2.131200 HC 53 CARG 0.0371 ****
875	869 CG -2.277156 2.774413 1.194578 CT 53 CARG 0.0744 ****
876	870 HG2 -1.533523 3.571294 1.185788 HC 53 CARG 0.0185 ****
877	871 HG3 -2.890533 2.840623 0.295969 HC 53 CARG 0.0185 ****
878	872 CD -3.163779 2.920533 2.426716 CT 53 CARG 0.1114 ****
879	873 HD2 -3.908019 2.124215 2.435956 H1 53 CARG 0.0468 ****
880	874 HD3 -2.551002 2.854895 3.325767 H1 53 CARG 0.0468 ****
881	875 NE -3.864288 4.224257 2.424475 N2 53 CARG -0.5564 ****
882	876 HE -3.700903 4.857824 1.655065 H 53 CARG 0.3479 ****
883	877 CZ -4.699126 4.599659 3.389374 CA 53 CARG 0.8368 ****
884	878 NH1 -4.964733 3.820663 4.434124 N2 53 CARG -0.8737 ****
885	879 HH11 -4.525632 2.914174 4.508845 H 53 CARG 0.4493 ****
886	880 HH12 -5.604310 4.139147 5.147993 H 53 CARG 0.4493 ****
887	881 NH2 -5.275119 5.794085 3.286982 N2 53 CARG -0.8737 ****
888	882 HH21 -5.071251 6.383194 2.492322 H 53 CARG 0.4493 ****
889	883 HH22 -5.913745 6.106540 4.004362 H 53 CARG 0.4493 ****
890	884 C 0.303531 2.431423 -0.000004 C 53 CARG 0.8557 ****
891	885 O 1.513481 2.215893 -0.000006 O2 53 CARG -0.8266 ****
892	886 OXT -0.094550 3.594165 -0.000003 O2 53 CARG -0.8266 ****
893	887 N 0.000000 0.000000 0.000000 N 54 CASN -0.3821 ****
894	888 H 1.010002 0.000000 0.000000 H 54 CASN 0.2681 ****
895	889 CA -0.686943 1.275813 0.000000 CT 54 CASN -0.2080 ****
896	890 HA -1.311786 1.352617 -0.889821 H1 54 CASN 0.1358 ****
897	891 CB -1.573574 1.421939 1.232139 6N 54 CASN -0.2299 ****
898	892 HB2 -2.317799 0.625623 1.241379 HC 54 CASN 0.1023 ****
899	893 HB3 -0.960794 1.356287 2.131200 HC 54 CASN 0.1023 ****
900	894 CG -2.295126 2.762030 1.232138 C 54 CASN 0.7153 ****
901	895 OD1 -2.124662 3.562259 0.315069 O 54 CASN -0.6010 ****
902	896 ND2 -3.104029 3.005387 2.265916 N 54 CASN -0.9084 ****
903	897 HD21 -3.606928 3.879917 2.314735 H 54 CASN 0.4150 ****
904	898 HD22 -3.209400 2.313860 2.994457 H 54 CASN 0.4150 ****
905	899 C 0.303531 2.431423 -0.000004 C 54 CASN 0.8050 ****
906	900 O 1.513481 2.215893 -0.000006 O2 54 CASN -0.8147 ****
907	901 OXT -0.094550 3.594165 -0.000003 O2 54 CASN -0.8147 ****
908	902 N 0.000000 0.000000 0.000000 N 55 CASP -0.5192 ****
909	903 H 1.010002 0.000000 0.000000 H 55 CASP 0.3055 ****
910	904 CA -0.686943 1.275813 0.000000 CT 55 CASP -0.1817 ****
911	905 HA -1.311786 1.352617 -0.889821 H1 55 CASP 0.1046 ****
912	906 CB -1.573574 1.421939 1.232139 6D 55 CASP -0.0677 ****
913	907 HB2 -2.317799 0.625623 1.241379 HC 55 CASP -0.0212 ****
914	908 HB3 -0.960794 1.356287 2.131200 HC 55 CASP -0.0212 ****
915	909 CG -2.278083 2.776184 1.194528 C 55 CASP 0.8851 ****
916	910 OD1 -3.398333 2.826859 0.620007 O2 55 CASP -0.8162 ****
917	911 OD2 -1.689281 3.747082 1.740668 O2 55 CASP -0.8162 ****
918	912 C 0.303531 2.431423 -0.000004 C 55 CASP 0.7256 ****
919	913 O 1.513481 2.215893 -0.000006 O2 55 CASP -0.7887 ****
920	914 OXT -0.094550 3.594165 -0.000003 O2 55 CASP -0.7887 ****
921	915 N 0.000000 0.000000 0.000000 N 56 CCYS -0.3821 ****
922	916 H 1.010002 0.000000 0.000000 H 56 CCYS 0.2681 ****
923	917 CA -0.686943 1.275813 0.000000 CT 56 CCYS -0.1635 ****
924	918 HA -1.311786 1.352617 -0.889821 H1 56 CCYS 0.1396 ****
925	919 CB -1.573574 1.421939 1.232139 6C 56 CCYS -0.1996 ****
926	920 HB2 -2.317799 0.625623 1.241379 H1 56 CCYS 0.1437 ****
927	921 HB3 -0.960794 1.356287 2.131200 H1 56 CCYS 0.1437 ****
928	922 SG -2.496591 2.973132 1.366037 SH 56 CCYS -0.3102 ****
929	923 HG -3.094105 2.680411 2.517637 HS 56 CCYS 0.2068 ****
930	924 C 0.303531 2.431423 -0.000004 C 56 CCYS 0.7497 ****
931	925 O 1.513481 2.215893 -0.000006 O2 56 CCYS -0.7981 ****
932	926 OXT -0.094550 3.594165 -0.000003 O2 56 CCYS -0.7981 ****
933	927 N 0.000000 0.000000 0.000000 N 57 CCYX -0.3821 ****
934	928 H 1.010002 0.000000 0.000000 H 57 CCYX 0.2681 ****
935	929 CA -0.686943 1.275813 0.000000 CT 57 CCYX -0.1318 ****
936	930 HA -1.311786 1.352617 -0.889821 H1 57 CCYX 0.0938 ****
937	931 CB -1.573574 1.421939 1.232139 CT 57 CCYX -0.1943 ****
938	932 HB2 -2.317799 0.625623 1.241379 H1 57 CCYX 0.1228 ****
939	933 HB3 -0.960794 1.356287 2.131200 H1 57 CCYX 0.1228 ****
940	934 SG -2.496591 2.973132 1.366037 S 57 CCYX -0.0529 ****
941	935 C 0.303531 2.431423 -0.000004 C 57 CCYX 0.7618 ****
942	936 O 1.513481 2.215893 -0.000006 O2 57 CCYX -0.8041 ****
943	937 OXT -0.094550 3.594165 -0.000003 O2 57 CCYX -0.8041 ****
944	938 N 0.000000 0.000000 0.000000 N 58 CGLN -0.3821 ****
945	939 H 1.010002 0.000000 0.000000 H 58 CGLN 0.2681 ****
946	940 CA -0.686943 1.275813 0.000000 CT 58 CGLN -0.2248 ****
947	941 HA -1.311786 1.352617 -0.889821 H1 58 CGLN 0.1232 ****
948	942 CB -1.573574 1.421939 1.232139 6Q 58 CGLN -0.0664 ****
949	943 HB2 -2.317799 0.625623 1.241379 HC 58 CGLN 0.0452 ****
950	944 HB3 -0.960794 1.356287 2.131200 HC 58 CGLN 0.0452 ****
951	945 CG -2.277156 2.774413 1.194578 6q 58 CGLN -0.0210 ****
952	946 HG2 -1.533523 3.571294 1.185788 HC 58 CGLN 0.0203 ****
953	947 HG3 -2.890533 2.840623 0.295969 HC 58 CGLN 0.0203 ****
954	948 CD -3.173961 2.959452 2.410296 C 58 CGLN 0.7093 ****
955	949 OE1 -3.258597 2.078334 3.262887 O 58 CGLN -0.6098 ****
956	950 NE2 -3.845090 4.110852 2.488325 N 58 CGLN -0.9574 ****
957	951 HE21 -4.454347 4.284396 3.274964 H 58 CGLN 0.4304 ****
958	952 HE22 -3.740514 4.803126 1.760375 H 58 CGLN 0.4304 ****
959	953 C 0.303531 2.431423 -0.000004 C 58 CGLN 0.7775 ****
960	954 O 1.513481 2.215893 -0.000006 O2 58 CGLN -0.8042 ****
961	955 OXT -0.094550 3.594165 -0.000003 O2 58 CGLN -0.8042 ****
962	956 N 0.000000 0.000000 0.000000 N 59 CGLU -0.5192 ****
963	957 H 1.010002 0.000000 0.000000 H 59 CGLU 0.3055 ****
964	958 CA -0.686943 1.275813 0.000000 CT 59 CGLU -0.2059 ****
965	959 HA -1.311786 1.352617 -0.889821 H1 59 CGLU 0.1399 ****
966	960 CB -1.573574 1.421939 1.232139 6E 59 CGLU 0.0071 ****
967	961 HB2 -2.317799 0.625623 1.241379 HC 59 CGLU -0.0078 ****
968	962 HB3 -0.960794 1.356287 2.131200 HC 59 CGLU -0.0078 ****
969	963 CG -2.270242 2.761111 1.194948 6e 59 CGLU 0.0675 ****
970	964 HG2 -1.526600 3.557987 1.186158 HC 59 CGLU -0.0548 ****
971	965 HG3 -2.883610 2.827315 0.296339 HC 59 CGLU -0.0548 ****
972	966 CD -3.158024 2.907427 2.428706 C 59 CGLU 0.8183 ****
973	967 OE1 -2.638342 3.422729 3.454377 O2 59 CGLU -0.8220 ****
974	968 OE2 -4.347400 2.502498 2.333715 O2 59 CGLU -0.8220 ****
975	969 C 0.303531 2.431423 -0.000004 C 59 CGLU 0.7420 ****
976	970 O 1.513481 2.215893 -0.000006 O2 59 CGLU -0.7930 ****
977	971 OXT -0.094550 3.594165 -0.000003 O2 59 CGLU -0.7930 ****
978	972 N 0.000000 0.000000 0.000000 N 60 CGLY -0.3821 ****
979	973 H 1.010002 0.000000 0.000000 H 60 CGLY 0.2681 ****
980	974 CA -0.686943 1.275813 0.000000 CT 60 CGLY -0.2493 ****
981	975 HA2 -1.311786 1.352617 -0.889821 H1 60 CGLY 0.1056 ****
982	976 HA3 -1.311782 1.352626 0.889823 H1 60 CGLY 0.1056 ****
983	977 C 0.317580 2.419233 -0.000004 C 60 CGLY 0.7231 ****
984	978 O 1.524810 2.188941 -0.000006 O2 60 CGLY -0.7855 ****
985	979 OXT -0.066274 3.586753 -0.000003 O2 60 CGLY -0.7855 ****
986	980 N 0.000000 0.000000 0.000000 N 61 CHID -0.3821 ****
987	981 H 1.010002 0.000000 0.000000 H 61 CHID 0.2681 ****
988	982 CA -0.686943 1.275813 0.000000 CT 61 CHID -0.1739 ****
989	983 HA -1.311786 1.352617 -0.889821 H1 61 CHID 0.1100 ****
990	984 CB -1.573574 1.421939 1.232139 6H 61 CHID -0.1046 ****
991	985 HB2 -2.317799 0.625623 1.241379 HC 61 CHID 0.0565 ****
992	986 HB3 -0.960794 1.356287 2.131200 HC 61 CHID 0.0565 ****
993	987 CG -2.332994 2.724036 1.321087 CC 61 CHID 0.0293 ****
994	988 ND1 -3.183185 3.009849 2.382966 NA 61 CHID -0.3892 ****
995	989 HD1 -3.374003 2.406047 3.169806 H 61 CHID 0.3755 ****
996	990 CE1 -3.697371 4.208935 2.182495 CR 61 CHID 0.1925 ****
997	991 HE1 -4.397271 4.629483 2.904554 H5 61 CHID 0.1418 ****
998	992 NE2 -3.223688 4.694170 1.061655 NB 61 CHID -0.5629 ****
999	993 CD2 -2.369878 3.801644 0.492450 CV 61 CHID 0.1001 ****
1000	994 HD2 -1.880187 4.041552 -0.451346 H4 61 CHID 0.1241 ****
1001	995 C 0.303531 2.431423 -0.000004 C 61 CHID 0.7615 ****
1002	996 O 1.513481 2.215893 -0.000006 O2 61 CHID -0.8016 ****
1003	997 OXT -0.094550 3.594165 -0.000003 O2 61 CHID -0.8016 ****
1004	998 N 0.000000 0.000000 0.000000 N 62 CHIE -0.3821 ****
1005	999 H 1.010002 0.000000 0.000000 H 62 CHIE 0.2681 ****
1006	1000 CA -0.686943 1.275813 0.000000 CT 62 CHIE -0.2699 ****
1007	1001 HA -1.311786 1.352617 -0.889821 H1 62 CHIE 0.1650 ****
1008	1002 CB -1.573574 1.421939 1.232139 6h 62 CHIE -0.1068 ****
1009	1003 HB2 -2.317799 0.625623 1.241379 HC 62 CHIE 0.0620 ****
1010	1004 HB3 -0.960794 1.356287 2.131200 HC 62 CHIE 0.0620 ****
1011	1005 CG -2.332994 2.724036 1.321087 CC 62 CHIE 0.2724 ****
1012	1006 ND1 -3.183185 3.009849 2.382966 NB 62 CHIE -0.5517 ****
1013	1007 CE1 -3.697371 4.208935 2.182495 CR 62 CHIE 0.1558 ****
1014	1008 HE1 -4.397271 4.629483 2.904554 H5 62 CHIE 0.1448 ****
1015	1009 NE2 -3.223688 4.694170 1.061655 NA 62 CHIE -0.2670 ****
1016	1010 HE2 -3.458067 5.598099 0.676849 H 62 CHIE 0.3319 ****
1017	1011 CD2 -2.369878 3.801644 0.492450 CW 62 CHIE -0.2588 ****
1018	1012 HD2 -1.880187 4.041552 -0.451346 H4 62 CHIE 0.1957 ****
1019	1013 C 0.303531 2.431423 -0.000004 C 62 CHIE 0.7916 ****
1020	1014 O 1.513481 2.215893 -0.000006 O2 62 CHIE -0.8065 ****
1021	1015 OXT -0.094550 3.594165 -0.000003 O2 62 CHIE -0.8065 ****
1022	1016 N 0.000000 0.000000 0.000000 N 63 CHIP -0.3481 ****
1023	1017 H 1.010002 0.000000 0.000000 H 63 CHIP 0.2764 ****
1024	1018 CA -0.686943 1.275813 0.000000 CT 63 CHIP -0.1445 ****
1025	1019 HA -1.311786 1.352617 -0.889821 H1 63 CHIP 0.1115 ****
1026	1020 CB -1.573574 1.421939 1.232139 6+ 63 CHIP -0.0800 ****
1027	1021 HB2 -2.317799 0.625623 1.241379 HC 63 CHIP 0.0868 ****
1028	1022 HB3 -0.960794 1.356287 2.131200 HC 63 CHIP 0.0868 ****
1029	1023 CG -2.332994 2.724036 1.321087 CC 63 CHIP 0.0298 ****
1030	1024 ND1 -3.183185 3.009849 2.382966 NA 63 CHIP -0.1501 ****
1031	1025 HD1 -3.374003 2.406047 3.169806 H 63 CHIP 0.3883 ****
1032	1026 CE1 -3.697371 4.208935 2.182495 CR 63 CHIP -0.0251 ****
1033	1027 HE1 -4.397271 4.629483 2.904554 H5 63 CHIP 0.2694 ****
1034	1028 NE2 -3.223688 4.694170 1.061655 NA 63 CHIP -0.1683 ****
1035	1029 HE2 -3.458067 5.598099 0.676849 H 63 CHIP 0.3913 ****
1036	1030 CD2 -2.369878 3.801644 0.492450 CW 63 CHIP -0.1256 ****
1037	1031 HD2 -1.880187 4.041552 -0.451346 H4 63 CHIP 0.2336 ****
1038	1032 C 0.303531 2.431423 -0.000004 C 63 CHIP 0.8032 ****
1039	1033 O 1.513481 2.215893 -0.000006 O2 63 CHIP -0.8177 ****
1040	1034 OXT -0.094550 3.594165 -0.000003 O2 63 CHIP -0.8177 ****
1041	1035 N 0.000000 0.000000 0.000000 N 64 CILE -0.3821 ****
1042	1036 H 1.010002 0.000000 0.000000 H 64 CILE 0.2681 ****
1043	1037 CA -0.686943 1.275813 0.000000 CT 64 CILE -0.3100 ****
1044	1038 HA -1.311786 1.352617 -0.889821 H1 64 CILE 0.1375 ****
1045	1039 CB -1.560894 1.382549 1.245169 6I 64 CILE 0.0363 ****
1046	1040 HB -2.293678 0.575621 1.245639 HC 64 CILE 0.0766 ****
1047	1041 CG2 -0.686902 1.275772 2.490300 6i 64 CILE -0.3498 ****
1048	1042 HG21 0.045882 2.082700 2.490761 HC 64 CILE 0.1021 ****
1049	1043 HG22 -1.311098 1.352006 3.380619 HC 64 CILE 0.1021 ****
1050	1044 HG23 -0.169896 0.316192 2.490741 HC 64 CILE 0.1021 ****
1051	1045 CG1 -2.283879 2.725272 1.245168 CT 64 CILE -0.0323 ****
1052	1046 HG12 -1.551706 3.532756 1.245158 HC 64 CILE 0.0321 ****
1053	1047 HG13 -2.908717 2.802084 0.355345 HC 64 CILE 0.0321 ****
1054	1048 CD1 -3.157830 2.832009 2.490337 CT 64 CILE -0.0699 ****
1055	1049 HD11 -2.533590 2.755754 3.380627 HC 64 CILE 0.0196 ****
1056	1050 HD12 -3.674831 3.791596 2.490825 HC 64 CILE 0.0196 ****
1057	1051 HD13 -3.890601 2.025083 2.490806 HC 64 CILE 0.0196 ****
1058	1052 C 0.303531 2.431423 -0.000004 C 64 CILE 0.8343 ****
1059	1053 O 1.513481 2.215893 -0.000006 O2 64 CILE -0.8190 ****
1060	1054 OXT -0.094550 3.594165 -0.000003 O2 64 CILE -0.8190 ****
1061	1055 N 0.000000 0.000000 0.000000 N 65 CLEU -0.3821 ****
1062	1056 H 1.010002 0.000000 0.000000 H 65 CLEU 0.2681 ****
1063	1057 CA -0.686943 1.275813 0.000000 CT 65 CLEU -0.2847 ****
1064	1058 HA -1.311786 1.352617 -0.889821 H1 65 CLEU 0.1346 ****
1065	1059 CB -1.573574 1.421939 1.232139 6L 65 CLEU -0.2469 ****
1066	1060 HB2 -2.317799 0.625623 1.241379 HC 65 CLEU 0.0974 ****
1067	1061 HB3 -0.960794 1.356287 2.131200 HC 65 CLEU 0.0974 ****
1068	1062 CG -2.277156 2.774413 1.194578 CT 65 CLEU 0.3706 ****
1069	1063 HG -1.533523 3.571294 1.185788 HC 65 CLEU -0.0374 ****
1070	1064 CD1 -3.135091 2.866317 -0.062860 CT 65 CLEU -0.4163 ****
1071	1065 HD11 -3.879311 2.069973 -0.054561 HC 65 CLEU 0.1038 ****
1072	1066 HD12 -3.638228 3.832851 -0.090208 HC 65 CLEU 0.1038 ****
1073	1067 HD13 -2.501793 2.761889 -0.943849 HC 65 CLEU 0.1038 ****
1074	1068 CD2 -3.163779 2.920533 2.426716 CT 65 CLEU -0.4163 ****
1075	1069 HD21 -2.551002 2.854895 3.325767 HC 65 CLEU 0.1038 ****
1076	1070 HD22 -3.666938 3.887106 2.400355 HC 65 CLEU 0.1038 ****
1077	1071 HD23 -3.908019 2.124215 2.435956 HC 65 CLEU 0.1038 ****
1078	1072 C 0.303531 2.431423 -0.000004 C 65 CLEU 0.8326 ****
1079	1073 O 1.513481 2.215893 -0.000006 O2 65 CLEU -0.8199 ****
1080	1074 OXT -0.094550 3.594165 -0.000003 O2 65 CLEU -0.8199 ****
1081	1075 N 0.000000 0.000000 0.000000 N 66 CLYS -0.3481 ****
1082	1076 H 1.010002 0.000000 0.000000 H 66 CLYS 0.2764 ****
1083	1077 CA -0.686943 1.275813 0.000000 CT 66 CLYS -0.2903 ****
1084	1078 HA -1.311786 1.352617 -0.889821 H1 66 CLYS 0.1438 ****
1085	1079 CB -1.573574 1.421939 1.232139 6K 66 CLYS -0.0538 ****
1086	1080 HB2 -2.317799 0.625623 1.241379 HC 66 CLYS 0.0482 ****
1087	1081 HB3 -0.960794 1.356287 2.131200 HC 66 CLYS 0.0482 ****
1088	1082 CG -2.277156 2.774413 1.194578 CT 66 CLYS 0.0227 ****
1089	1083 HG2 -1.533523 3.571294 1.185788 HC 66 CLYS 0.0134 ****
1090	1084 HG3 -2.890533 2.840623 0.295969 HC 66 CLYS 0.0134 ****
1091	1085 CD -3.163779 2.920533 2.426716 CT 66 CLYS -0.0392 ****
1092	1086 HD2 -3.908019 2.124215 2.435956 HC 66 CLYS 0.0611 ****
1093	1087 HD3 -2.551002 2.854895 3.325767 HC 66 CLYS 0.0611 ****
1094	1088 CE -3.867370 4.273012 2.389145 CT 66 CLYS -0.0176 ****
1095	1089 HE2 -3.123737 5.069894 2.380355 HP 66 CLYS 0.1121 ****
1096	1090 HE3 -4.480747 4.339222 1.490544 HP 66 CLYS 0.1121 ****
1097	1091 NZ -4.722017 4.413866 3.576854 N3 66 CLYS -0.3741 ****
1098	1092 HZ1 -4.153783 4.352982 4.409625 H 66 CLYS 0.3374 ****
1099	1093 HZ2 -5.188003 5.309606 3.551973 H 66 CLYS 0.3374 ****
1100	1094 HZ3 -5.411430 3.675808 3.584964 H 66 CLYS 0.3374 ****
1101	1095 C 0.303531 2.431423 -0.000004 C 66 CLYS 0.8488 ****
1102	1096 O 1.513481 2.215893 -0.000006 O2 66 CLYS -0.8252 ****
1103	1097 OXT -0.094550 3.594165 -0.000003 O2 66 CLYS -0.8252 ****
1104	1098 N 0.000000 0.000000 0.000000 N 67 CMET -0.3821 ****
1105	1099 H 1.010002 0.000000 0.000000 H 67 CMET 0.2681 ****
1106	1100 CA -0.686943 1.275813 0.000000 CT 67 CMET -0.2597 ****
1107	1101 HA -1.311786 1.352617 -0.889821 H1 67 CMET 0.1277 ****
1108	1102 CB -1.573574 1.421939 1.232139 6M 67 CMET -0.0236 ****
1109	1103 HB2 -2.317799 0.625623 1.241379 HC 67 CMET 0.0480 ****
1110	1104 HB3 -0.960794 1.356287 2.131200 HC 67 CMET 0.0480 ****
1111	1105 CG -2.277156 2.774413 1.194578 CT 67 CMET 0.0492 ****
1112	1106 HG2 -1.533523 3.571294 1.185788 H1 67 CMET 0.0317 ****
1113	1107 HG3 -2.890533 2.840623 0.295969 H1 67 CMET 0.0317 ****
1114	1108 SD -3.334186 2.963027 2.651706 S 67 CMET -0.2692 ****
1115	1109 CE -4.002765 4.583156 2.340945 CT 67 CMET -0.0376 ****
1116	1110 HE1 -4.547308 4.577078 1.396734 H1 67 CMET 0.0625 ****
1117	1111 HE2 -4.680669 4.858151 3.148984 H1 67 CMET 0.0625 ****
1118	1112 HE3 -3.190297 5.307750 2.286545 H1 67 CMET 0.0625 ****
1119	1113 C 0.303531 2.431423 -0.000004 C 67 CMET 0.8013 ****
1120	1114 O 1.513481 2.215893 -0.000006 O2 67 CMET -0.8105 ****
1121	1115 OXT -0.094550 3.594165 -0.000003 O2 67 CMET -0.8105 ****
1122	1116 N 0.000000 0.000000 0.000000 N 68 CPHE -0.3821 ****
1123	1117 H 1.010002 0.000000 0.000000 H 68 CPHE 0.2681 ****
1124	1118 CA -0.686943 1.275813 0.000000 CT 68 CPHE -0.1825 ****
1125	1119 HA -1.311786 1.352617 -0.889821 H1 68 CPHE 0.1098 ****
1126	1120 CB -1.573574 1.421939 1.232139 6F 68 CPHE -0.0959 ****
1127	1121 HB2 -2.317799 0.625623 1.241379 HC 68 CPHE 0.0443 ****
1128	1122 HB3 -0.960794 1.356287 2.131200 HC 68 CPHE 0.0443 ****
1129	1123 CG -2.332994 2.724036 1.321087 CA 68 CPHE 0.0552 ****
1130	1124 CD1 -3.178476 2.968322 2.409886 CA 68 CPHE -0.1300 ****
1131	1125 HD1 -3.288546 2.218588 3.193397 HA 68 CPHE 0.1408 ****
1132	1126 CE1 -3.882579 4.175563 2.492345 CA 68 CPHE -0.1847 ****
1133	1127 HE1 -4.540845 4.365759 3.340064 HA 68 CPHE 0.1461 ****
1134	1128 CZ -3.741202 5.138533 1.486015 CA 68 CPHE -0.0944 ****
1135	1129 HZ -4.289403 6.078455 1.550213 HA 68 CPHE 0.1280 ****
1136	1130 CE2 -2.895727 4.894253 0.397207 CA 68 CPHE -0.1847 ****
1137	1131 HE2 -2.785657 5.643987 -0.386300 HA 68 CPHE 0.1461 ****
1138	1132 CD2 -2.191616 3.687006 0.314741 CA 68 CPHE -0.1300 ****
1139	1133 HD2 -1.533359 3.496816 -0.532970 HA 68 CPHE 0.1408 ****
1140	1134 C 0.303531 2.431423 -0.000004 C 68 CPHE 0.7660 ****
1141	1135 O 1.513481 2.215893 -0.000006 O2 68 CPHE -0.8026 ****
1142	1136 OXT -0.094550 3.594165 -0.000003 O2 68 CPHE -0.8026 ****
1143	1137 N 0.000000 0.000000 0.000000 N 69 CPRO -0.2802 ****
1144	1138 CD 1.458005 0.000000 0.000000 CT 69 CPRO 0.0434 ****
1145	1139 HD2 1.821855 -0.163506 -1.014386 H1 69 CPRO 0.0331 ****
1146	1140 HD3 1.821853 -0.796735 0.648790 H1 69 CPRO 0.0331 ****
1147	1141 CG 1.800539 1.363885 0.522005 CT 69 CPRO 0.0466 ****
1148	1142 HG2 2.671894 1.748156 -0.008249 HC 69 CPRO 0.0172 ****
1149	1143 HG3 2.022844 1.300520 1.587216 HC 69 CPRO 0.0172 ****
1150	1144 CB 0.582574 2.221784 0.275701 6P 69 CPRO -0.0543 ****
1151	1145 HB2 0.762528 2.871861 -0.580522 HC 69 CPRO 0.0381 ****
1152	1146 HB3 0.381828 2.830353 1.157436 HC 69 CPRO 0.0381 ****
1153	1147 CA -0.573805 1.332726 0.000000 CT 69 CPRO -0.1336 ****
1154	1148 HA -1.200799 1.458911 0.882638 H1 69 CPRO 0.0776 ****
1155	1149 C -1.417761 1.522496 -1.252278 C 69 CPRO 0.6631 ****
1156	1150 O -1.527328 0.615226 -2.074041 O2 69 CPRO -0.7697 ****
1157	1151 OXT -1.999952 2.585331 -1.456965 O2 69 CPRO -0.7697 ****
1158	1152 N 0.000000 0.000000 0.000000 N 70 CSER -0.3821 ****
1159	1153 H 1.010002 0.000000 0.000000 H 70 CSER 0.2681 ****
1160	1154 CA -0.686943 1.275813 0.000000 CT 70 CSER -0.2722 ****
1161	1155 HA -1.311786 1.352617 -0.889821 H1 70 CSER 0.1304 ****
1162	1156 CB -1.573574 1.421939 1.232139 6S 70 CSER 0.1123 ****
1163	1157 HB2 -2.317799 0.625623 1.241379 H1 70 CSER 0.0813 ****
1164	1158 HB3 -0.960794 1.356287 2.131200 H1 70 CSER 0.0813 ****
1165	1159 OG -2.233328 2.690154 1.196918 OH 70 CSER -0.6514 ****
1166	1160 HG -2.791458 2.782150 1.972557 HO 70 CSER 0.4474 ****
1167	1161 C 0.303531 2.431423 -0.000004 C 70 CSER 0.8113 ****
1168	1162 O 1.513481 2.215893 -0.000006 O2 70 CSER -0.8132 ****
1169	1163 OXT -0.094550 3.594165 -0.000003 O2 70 CSER -0.8132 ****
1170	1164 N 0.000000 0.000000 0.000000 N 71 CTHR -0.3821 ****
1171	1165 H 1.010002 0.000000 0.000000 H 71 CTHR 0.2681 ****
1172	1166 CA -0.686943 1.275813 0.000000 CT 71 CTHR -0.2420 ****
1173	1167 HA -1.311786 1.352617 -0.889821 H1 71 CTHR 0.1207 ****
1174	1168 CB -1.573574 1.421939 1.232139 6T 71 CTHR 0.3025 ****
1175	1169 HB -2.076724 2.388506 1.205788 H1 71 CTHR 0.0078 ****
1176	1170 CG2 -2.614513 0.307538 1.244379 6t 71 CTHR -0.1853 ****
1177	1171 HG21 -2.112091 -0.659384 1.271210 HC 71 CTHR 0.0586 ****
1178	1172 HG22 -3.248530 0.411519 2.124898 HC 71 CTHR 0.0586 ****
1179	1173 HG23 -3.228019 0.372822 0.345794 HC 71 CTHR 0.0586 ****
1180	1174 OG1 -0.769043 1.335720 2.411210 OH 71 CTHR -0.6496 ****
1181	1175 HG1 -1.327179 1.427708 3.186859 HO 71 CTHR 0.4119 ****
1182	1176 C 0.303531 2.431423 -0.000004 C 71 CTHR 0.7810 ****
1183	1177 O 1.513481 2.215893 -0.000006 O2 71 CTHR -0.8044 ****
1184	1178 OXT -0.094550 3.594165 -0.000003 O2 71 CTHR -0.8044 ****
1185	1179 N 0.000000 0.000000 0.000000 N 72 CTRP -0.3821 ****
1186	1180 H 1.010002 0.000000 0.000000 H 72 CTRP 0.2681 ****
1187	1181 CA -0.686943 1.275813 0.000000 CT 72 CTRP -0.2084 ****
1188	1182 HA -1.311786 1.352617 -0.889821 H1 72 CTRP 0.1272 ****
1189	1183 CB -1.573574 1.421939 1.232139 6W 72 CTRP -0.0742 ****
1190	1184 HB2 -2.317799 0.625623 1.241379 HC 72 CTRP 0.0497 ****
1191	1185 HB3 -0.960794 1.356287 2.131200 HC 72 CTRP 0.0497 ****
1192	1186 CG -2.332994 2.724036 1.321087 C* 72 CTRP -0.0796 ****
1193	1187 CD1 -3.174103 3.102262 2.293236 CW 72 CTRP -0.1808 ****
1194	1188 HD1 -3.368249 2.437641 3.135066 H4 72 CTRP 0.2043 ****
1195	1189 NE1 -3.650877 4.405965 1.949805 NA 72 CTRP -0.3316 ****
1196	1190 HE1 -4.302319 4.954185 2.493114 H 72 CTRP 0.3413 ****
1197	1191 CE2 -3.106327 4.774453 0.816759 CN 72 CTRP 0.1222 ****
1198	1192 CZ2 -3.294957 5.973778 0.119600 CA 72 CTRP -0.2594 ****
1199	1193 HZ2 -3.965713 6.735506 0.517043 HA 72 CTRP 0.1567 ****
1200	1194 CH2 -2.586509 6.105553 -1.069025 CA 72 CTRP -0.1020 ****
1201	1195 HH2 -2.684904 7.013292 -1.664365 HA 72 CTRP 0.1401 ****
1202	1196 CZ3 -1.771007 5.122045 -1.505103 CA 72 CTRP -0.2287 ****
1203	1197 HZ3 -1.223127 5.242616 -2.439653 HA 72 CTRP 0.1507 ****
1204	1198 CE3 -1.596626 3.922014 -0.785638 CA 72 CTRP -0.1837 ****
1205	1199 HE3 -0.929775 3.149267 -1.168081 HA 72 CTRP 0.1491 ****
1206	1200 CD2 -2.310169 3.789289 0.411542 CB 72 CTRP 0.1078 ****
1207	1201 C 0.303531 2.431423 -0.000004 C 72 CTRP 0.7658 ****
1208	1202 O 1.513481 2.215893 -0.000006 O2 72 CTRP -0.8011 ****
1209	1203 OXT -0.094550 3.594165 -0.000003 O2 72 CTRP -0.8011 ****
1210	1204 N 0.000000 0.000000 0.000000 N 73 CTYR -0.3821 ****
1211	1205 H 1.010002 0.000000 0.000000 H 73 CTYR 0.2681 ****
1212	1206 CA -0.686943 1.275813 0.000000 CT 73 CTYR -0.2015 ****
1213	1207 HA -1.311786 1.352617 -0.889821 H1 73 CTYR 0.1092 ****
1214	1208 CB -1.573574 1.421939 1.232139 6Y 73 CTYR -0.0752 ****
1215	1209 HB2 -2.317799 0.625623 1.241379 HC 73 CTYR 0.0490 ****
1216	1210 HB3 -0.960794 1.356287 2.131200 HC 73 CTYR 0.0490 ****
1217	1211 CG -2.270242 2.761111 1.194948 CA 73 CTYR 0.0243 ****
1218	1212 CD1 -3.143090 3.125002 2.227276 CA 73 CTYR -0.1922 ****
1219	1213 HD1 -3.319778 2.441636 3.057877 HA 73 CTYR 0.1780 ****
1220	1214 CE1 -3.789015 4.366614 2.192785 CA 73 CTYR -0.2458 ****
1221	1215 HE1 -4.468592 4.649925 2.996534 HA 73 CTYR 0.1673 ****
1222	1216 CZ -3.562082 5.244329 1.125965 C 73 CTYR 0.3395 ****
1223	1217 OH -4.189554 6.450465 1.092463 OH 73 CTYR -0.5643 ****
1224	1218 HH -4.763393 6.595881 1.848203 HO 73 CTYR 0.4017 ****
1225	1219 CE2 -2.689227 4.880446 0.093631 CA 73 CTYR -0.2458 ****
1226	1220 HE2 -2.512554 5.563810 -0.736966 HA 73 CTYR 0.1673 ****
1227	1221 CD2 -2.043303 3.638835 0.128116 CA 73 CTYR -0.1922 ****
1228	1222 HD2 -1.363726 3.355524 -0.675629 HA 73 CTYR 0.1780 ****
1229	1223 C 0.303531 2.431423 -0.000004 C 73 CTYR 0.7817 ****
1230	1224 O 1.513481 2.215893 -0.000006 O2 73 CTYR -0.8070 ****
1231	1225 OXT -0.094550 3.594165 -0.000003 O2 73 CTYR -0.8070 ****
1232	1226 N 0.000000 0.000000 0.000000 N 74 CVAL -0.3821 ****
1233	1227 H 1.010002 0.000000 0.000000 H 74 CVAL 0.2681 ****
1234	1228 CA -0.686943 1.275813 0.000000 CT 74 CVAL -0.3438 ****
1235	1229 HA -1.311786 1.352617 -0.889821 H1 74 CVAL 0.1438 ****
1236	1230 CB -1.573574 1.421939 1.232139 6V 74 CVAL 0.1940 ****
1237	1231 HB -2.317799 0.625623 1.241379 HC 74 CVAL 0.0308 ****
1238	1232 CG1 -0.715596 1.329992 2.489540 CT 74 CVAL -0.3064 ****
1239	1233 HG11 0.028633 2.126330 2.481240 HC 74 CVAL 0.0836 ****
1240	1234 HG12 -1.348859 1.434382 3.370559 HC 74 CVAL 0.0836 ****
1241	1235 HG13 -0.212451 0.363452 2.516831 HC 74 CVAL 0.0836 ****
1242	1236 CG2 -2.277156 2.774413 1.194578 CT 74 CVAL -0.3064 ****
1243	1237 HG21 -2.890533 2.840623 0.295969 HC 74 CVAL 0.0836 ****
1244	1238 HG22 -2.911033 2.879373 2.075077 HC 74 CVAL 0.0836 ****
1245	1239 HG23 -1.533523 3.571294 1.185788 HC 74 CVAL 0.0836 ****
1246	1240 C 0.303531 2.431423 -0.000004 C 74 CVAL 0.8350 ****
1247	1241 O 1.513481 2.215893 -0.000006 O2 74 CVAL -0.8173 ****
1248	1242 OXT -0.094550 3.594165 -0.000003 O2 74 CVAL -0.8173 ****
1249	1243 N 0.000000 0.000000 0.000000 N 75 NHE -0.4630 ****
1250	1244 HN1 1.010002 0.000000 0.000000 H 75 NHE 0.2315 ****
1251	1245 HN2 -0.511094 0.871133 0.000000 H 75 NHE 0.2315 ****
1252	1246 N 0.000000 0.000000 0.000000 N 76 NME -0.4157 ****
1253	1247 H 1.010002 0.000000 0.000000 H 76 NME 0.2719 ****
1254	1248 CH3 -0.686943 1.275813 0.000000 CT 76 NME -0.1490 ****
1255	1249 HH31 -1.764117 1.109059 0.000001 H1 76 NME 0.0976 ****
1256	1250 HH32 -0.407106 1.839731 0.889822 H1 76 NME 0.0976 ****
1257	1251 HH33 -0.407104 1.839730 -0.889825 H1 76 NME 0.0976 ****
1258	@<TRIPOS>BOND
1259	1 5 6 1
1260	2 2 3 1
1261	3 2 4 1
1262	4 2 5 1
1263	5 1 2 1
1264	6 17 18 1
1265	7 13 14 1
1266	8 13 15 1
1267	9 13 16 1
1268	10 11 12 1
1269	11 11 13 1
1270	12 11 17 1
1271	13 7 8 1
1272	14 7 9 1
1273	15 7 10 1
1274	16 7 11 1
1275	17 43 44 1
1276	18 40 41 1
1277	19 40 42 1
1278	20 37 38 1
1279	21 37 39 1
1280	22 36 37 1
1281	23 36 40 1
1282	24 34 35 1
1283	25 34 36 1
1284	26 31 32 1
1285	27 31 33 1
1286	28 31 34 1
1287	29 28 29 1
1288	30 28 30 1
1289	31 28 31 1
1290	32 25 26 1
1291	33 25 27 1
1292	34 25 28 1
1293	35 23 24 1
1294	36 23 25 1
1295	37 23 43 1
1296	38 19 20 1
1297	39 19 21 1
1298	40 19 22 1
1299	41 19 23 1
1300	42 59 60 1
1301	43 56 57 1
1302	44 56 58 1
1303	45 54 55 1
1304	46 54 56 1
1305	47 51 52 1
1306	48 51 53 1
1307	49 51 54 1
1308	50 49 50 1
1309	51 49 51 1
1310	52 49 59 1
1311	53 45 46 1
1312	54 45 47 1
1313	55 45 48 1
1314	56 45 49 1
1315	57 73 74 1
1316	58 70 71 1
1317	59 70 72 1
1318	60 67 68 1
1319	61 67 69 1
1320	62 67 70 1
1321	63 65 66 1
1322	64 65 67 1
1323	65 65 73 1
1324	66 61 62 1
1325	67 61 63 1
1326	68 61 64 1
1327	69 61 65 1
1328	70 86 87 1
1329	71 84 85 1
1330	72 81 82 1
1331	73 81 83 1
1332	74 81 84 1
1333	75 79 80 1
1334	76 79 81 1
1335	77 79 86 1
1336	78 75 76 1
1337	79 75 77 1
1338	80 75 78 1
1339	81 75 79 1
1340	82 98 99 1
1341	83 94 95 1
1342	84 94 96 1
1343	85 94 97 1
1344	86 92 93 1
1345	87 92 94 1
1346	88 92 98 1
1347	89 88 89 1
1348	90 88 90 1
1349	91 88 91 1
1350	92 88 92 1
1351	93 117 118 1
1352	94 114 115 1
1353	95 114 116 1
1354	96 112 113 1
1355	97 112 114 1
1356	98 109 110 1
1357	99 109 111 1
1358	100 109 112 1
1359	101 106 107 1
1360	102 106 108 1
1361	103 106 109 1
1362	104 104 105 1
1363	105 104 106 1
1364	106 104 117 1
1365	107 100 101 1
1366	108 100 102 1
1367	109 100 103 1
1368	110 100 104 1
1369	111 134 135 1
1370	112 131 132 1
1371	113 131 133 1
1372	114 128 129 1
1373	115 128 130 1
1374	116 128 131 1
1375	117 125 126 1
1376	118 125 127 1
1377	119 125 128 1
1378	120 123 124 1
1379	121 123 125 1
1380	122 123 134 1
1381	123 119 120 1
1382	124 119 121 1
1383	125 119 122 1
1384	126 119 123 1
1385	127 143 144 1
1386	128 140 141 1
1387	129 140 142 1
1388	130 140 143 1
1389	131 136 137 1
1390	132 136 138 1
1391	133 136 139 1
1392	134 136 140 1
1393	135 162 163 1
1394	136 160 161 1
1395	137 159 160 1
1396	138 157 158 1
1397	139 157 159 1
1398	140 155 156 1
1399	141 155 157 1
1400	142 154 155 1
1401	143 154 160 1
1402	144 151 152 1
1403	145 151 153 1
1404	146 151 154 1
1405	147 149 150 1
1406	148 149 151 1
1407	149 149 162 1
1408	150 145 146 1
1409	151 145 147 1
1410	152 145 148 1
1411	153 145 149 1
1412	154 181 182 1
1413	155 179 180 1
1414	156 177 178 1
1415	157 177 179 1
1416	158 175 176 1
1417	159 175 177 1
1418	160 174 175 1
1419	161 173 174 1
1420	162 173 179 1
1421	163 170 171 1
1422	164 170 172 1
1423	165 170 173 1
1424	166 168 169 1
1425	167 168 170 1
1426	168 168 181 1
1427	169 164 165 1
1428	170 164 166 1
1429	171 164 167 1
1430	172 164 168 1
1431	173 201 202 1
1432	174 199 200 1
1433	175 197 198 1
1434	176 197 199 1
1435	177 195 196 1
1436	178 195 197 1
1437	179 193 194 1
1438	180 193 195 1
1439	181 192 193 1
1440	182 192 199 1
1441	183 189 190 1
1442	184 189 191 1
1443	185 189 192 1
1444	186 187 188 1
1445	187 187 189 1
1446	188 187 201 1
1447	189 183 184 1
1448	190 183 185 1
1449	191 183 186 1
1450	192 183 187 1
1451	193 222 223 1
1452	194 218 219 1
1453	195 218 220 1
1454	196 218 221 1
1455	197 215 216 1
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2275	1017 1016 1017 1
2276	1018 1016 1018 1
2277	1019 1052 1053 1
2278	1020 1052 1054 1
2279	1021 1048 1049 1
2280	1022 1048 1050 1
2281	1023 1048 1051 1
2282	1024 1045 1046 1
2283	1025 1045 1047 1
2284	1026 1045 1048 1
2285	1027 1041 1042 1
2286	1028 1041 1043 1
2287	1029 1041 1044 1
2288	1030 1039 1040 1
2289	1031 1039 1041 1
2290	1032 1039 1045 1
2291	1033 1037 1038 1
2292	1034 1037 1039 1
2293	1035 1037 1052 1
2294	1036 1035 1036 1
2295	1037 1035 1037 1
2296	1038 1072 1073 1
2297	1039 1072 1074 1
2298	1040 1068 1069 1
2299	1041 1068 1070 1
2300	1042 1068 1071 1
2301	1043 1064 1065 1
2302	1044 1064 1066 1
2303	1045 1064 1067 1
2304	1046 1062 1063 1
2305	1047 1062 1064 1
2306	1048 1062 1068 1
2307	1049 1059 1060 1
2308	1050 1059 1061 1
2309	1051 1059 1062 1
2310	1052 1057 1058 1
2311	1053 1057 1059 1
2312	1054 1057 1072 1
2313	1055 1055 1056 1
2314	1056 1055 1057 1
2315	1057 1095 1096 1
2316	1058 1095 1097 1
2317	1059 1091 1092 1
2318	1060 1091 1093 1
2319	1061 1091 1094 1
2320	1062 1088 1089 1
2321	1063 1088 1090 1
2322	1064 1088 1091 1
2323	1065 1085 1086 1
2324	1066 1085 1087 1
2325	1067 1085 1088 1
2326	1068 1082 1083 1
2327	1069 1082 1084 1
2328	1070 1082 1085 1
2329	1071 1079 1080 1
2330	1072 1079 1081 1
2331	1073 1079 1082 1
2332	1074 1077 1078 1
2333	1075 1077 1079 1
2334	1076 1077 1095 1
2335	1077 1075 1076 1
2336	1078 1075 1077 1
2337	1079 1113 1114 1
2338	1080 1113 1115 1
2339	1081 1109 1110 1
2340	1082 1109 1111 1
2341	1083 1109 1112 1
2342	1084 1108 1109 1
2343	1085 1105 1106 1
2344	1086 1105 1107 1
2345	1087 1105 1108 1
2346	1088 1102 1103 1
2347	1089 1102 1104 1
2348	1090 1102 1105 1
2349	1091 1100 1101 1
2350	1092 1100 1102 1
2351	1093 1100 1113 1
2352	1094 1098 1099 1
2353	1095 1098 1100 1
2354	1096 1134 1135 1
2355	1097 1134 1136 1
2356	1098 1132 1133 1
2357	1099 1130 1131 1
2358	1100 1130 1132 1
2359	1101 1128 1129 1
2360	1102 1128 1130 1
2361	1103 1126 1127 1
2362	1104 1126 1128 1
2363	1105 1124 1125 1
2364	1106 1124 1126 1
2365	1107 1123 1124 1
2366	1108 1123 1132 1
2367	1109 1120 1121 1
2368	1110 1120 1122 1
2369	1111 1120 1123 1
2370	1112 1118 1119 1
2371	1113 1118 1120 1
2372	1114 1118 1134 1
2373	1115 1116 1117 1
2374	1116 1116 1118 1
2375	1117 1149 1150 1
2376	1118 1149 1151 1
2377	1119 1147 1148 1
2378	1120 1147 1149 1
2379	1121 1144 1145 1
2380	1122 1144 1146 1
2381	1123 1144 1147 1
2382	1124 1141 1142 1
2383	1125 1141 1143 1
2384	1126 1141 1144 1
2385	1127 1138 1139 1
2386	1128 1138 1140 1
2387	1129 1138 1141 1
2388	1130 1137 1138 1
2389	1131 1137 1147 1
2390	1132 1161 1162 1
2391	1133 1161 1163 1
2392	1134 1159 1160 1
2393	1135 1156 1157 1
2394	1136 1156 1158 1
2395	1137 1156 1159 1
2396	1138 1154 1155 1
2397	1139 1154 1156 1
2398	1140 1154 1161 1
2399	1141 1152 1153 1
2400	1142 1152 1154 1
2401	1143 1176 1177 1
2402	1144 1176 1178 1
2403	1145 1174 1175 1
2404	1146 1170 1171 1
2405	1147 1170 1172 1
2406	1148 1170 1173 1
2407	1149 1168 1169 1
2408	1150 1168 1170 1
2409	1151 1168 1174 1
2410	1152 1166 1167 1
2411	1153 1166 1168 1
2412	1154 1166 1176 1
2413	1155 1164 1165 1
2414	1156 1164 1166 1
2415	1157 1201 1202 1
2416	1158 1201 1203 1
2417	1159 1198 1199 1
2418	1160 1198 1200 1
2419	1161 1196 1197 1
2420	1162 1196 1198 1
2421	1163 1194 1195 1
2422	1164 1194 1196 1
2423	1165 1192 1193 1
2424	1166 1192 1194 1
2425	1167 1191 1192 1
2426	1168 1191 1200 1
2427	1169 1189 1190 1
2428	1170 1189 1191 1
2429	1171 1187 1188 1
2430	1172 1187 1189 1
2431	1173 1186 1187 1
2432	1174 1186 1200 1
2433	1175 1183 1184 1
2434	1176 1183 1185 1
2435	1177 1183 1186 1
2436	1178 1181 1182 1
2437	1179 1181 1183 1
2438	1180 1181 1201 1
2439	1181 1179 1180 1
2440	1182 1179 1181 1
2441	1183 1223 1224 1
2442	1184 1223 1225 1
2443	1185 1221 1222 1
2444	1186 1219 1220 1
2445	1187 1219 1221 1
2446	1188 1217 1218 1
2447	1189 1216 1217 1
2448	1190 1216 1219 1
2449	1191 1214 1215 1
2450	1192 1214 1216 1
2451	1193 1212 1213 1
2452	1194 1212 1214 1
2453	1195 1211 1212 1
2454	1196 1211 1221 1
2455	1197 1208 1209 1
2456	1198 1208 1210 1
2457	1199 1208 1211 1
2458	1200 1206 1207 1
2459	1201 1206 1208 1
2460	1202 1206 1223 1
2461	1203 1204 1205 1
2462	1204 1204 1206 1
2463	1205 1240 1241 1
2464	1206 1240 1242 1
2465	1207 1236 1237 1
2466	1208 1236 1238 1
2467	1209 1236 1239 1
2468	1210 1232 1233 1
2469	1211 1232 1234 1
2470	1212 1232 1235 1
2471	1213 1230 1231 1
2472	1214 1230 1232 1
2473	1215 1230 1236 1
2474	1216 1228 1229 1
2475	1217 1228 1230 1
2476	1218 1228 1240 1
2477	1219 1226 1227 1
2478	1220 1226 1228 1
2479	1221 1243 1244 1
2480	1222 1243 1245 1
2481	1223 1248 1249 1
2482	1224 1248 1250 1
2483	1225 1248 1251 1
2484	1226 1246 1247 1
2485	1227 1246 1248 1
2486	@<TRIPOS>SUBSTRUCTURE
2487	1 ACE 1 ** 0 **
2488	2 NALA 7 ** 0 **
2489	3 NARG 19 ** 0 **
2490	4 NASN 45 ** 0 **
2491	5 NASP 61 ** 0 **
2492	6 NCYS 75 ** 0 **
2493	7 NCYX 88 ** 0 **
2494	8 NGLN 100 ** 0 **
2495	9 NGLU 119 ** 0 **
2496	10 NGLY 136 ** 0 **
2497	11 NHID 145 ** 0 **
2498	12 NHIE 164 ** 0 **
2499	13 NHIP 183 ** 0 **
2500	14 NILE 203 ** 0 **
2501	15 NLEU 224 ** 0 **
2502	16 NLYS 245 ** 0 **
2503	17 NMET 269 ** 0 **
2504	18 NPHE 288 ** 0 **
2505	19 NPRO 310 ** 0 **
2506	20 NSER 326 ** 0 **
2507	21 NTHR 339 ** 0 **
2508	22 NTRP 355 ** 0 **
2509	23 NTYR 381 ** 0 **
2510	24 NVAL 404 ** 0 **
2511	25 ALA 422 ** 0 **
2512	26 ARG 432 ** 0 **
2513	27 ASH 456 ** 0 **
2514	28 ASN 469 ** 0 **
2515	29 ASP 483 ** 0 **
2516	30 CYM 495 ** 0 **
2517	31 CYS 505 ** 0 **
2518	32 CYX 516 ** 0 **
2519	33 GLH 526 ** 0 **
2520	34 GLN 542 ** 0 **
2521	35 GLU 559 ** 0 **
2522	36 GLY 574 ** 0 **
2523	37 HID 581 ** 0 **
2524	38 HIE 598 ** 0 **
2525	39 HIP 615 ** 0 **
2526	40 ILE 633 ** 0 **
2527	41 LEU 652 ** 0 **
2528	42 LYN 671 ** 0 **
2529	43 LYS 692 ** 0 **
2530	44 MET 714 ** 0 **
2531	45 PHE 731 ** 0 **
2532	46 PRO 751 ** 0 **
2533	47 SER 765 ** 0 **
2534	48 THR 776 ** 0 **
2535	49 TRP 790 ** 0 **
2536	50 TYR 814 ** 0 **
2537	51 VAL 835 ** 0 **
2538	52 CALA 851 ** 0 **
2539	53 CARG 862 ** 0 **
2540	54 CASN 887 ** 0 **
2541	55 CASP 902 ** 0 **
2542	56 CCYS 915 ** 0 **
2543	57 CCYX 927 ** 0 **
2544	58 CGLN 938 ** 0 **
2545	59 CGLU 956 ** 0 **
2546	60 CGLY 972 ** 0 **
2547	61 CHID 980 ** 0 **
2548	62 CHIE 998 ** 0 **
2549	63 CHIP 1016 ** 0 **
2550	64 CILE 1035 ** 0 **
2551	65 CLEU 1055 ** 0 **
2552	66 CLYS 1075 ** 0 **
2553	67 CMET 1098 ** 0 **
2554	68 CPHE 1116 ** 0 **
2555	69 CPRO 1137 ** 0 **
2556	70 CSER 1152 ** 0 **
2557	71 CTHR 1164 ** 0 **
2558	72 CTRP 1179 ** 0 **
2559	73 CTYR 1204 ** 0 **
2560	74 CVAL 1226 ** 0 **
2561	75 NHE 1243 ** 0 **
2562	76 NME 1246 ** 0 **

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