Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand2_docked_flex.pdbqt @ 9:90ea16534012 draft default tip

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"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/autodock_vina commit 8ae58ec16b3b6d62b47022745211f11181ad78ea"
author bgruening
date Tue, 21 Dec 2021 14:18:33 +0000
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8:7a871df65202 9:90ea16534012
1 MODEL 1
2 REMARK VINA RESULT: -7.600 0.000 0.000
3 REMARK INTER + INTRA: -10.239
4 REMARK INTER: -8.955
5 REMARK INTRA: -1.284
6 REMARK UNBOUND: -1.307
7 REMARK Name =
8 REMARK 7 active torsions:
9 REMARK status: ('A' for Active; 'I' for Inactive)
10 REMARK 1 A between atoms: C_1 and C_5
11 REMARK 2 A between atoms: C_2 and C_12
12 REMARK 3 A between atoms: C_2 and O_15
13 REMARK 4 A between atoms: C_3 and O_15
14 REMARK 5 A between atoms: C_4 and C_7
15 REMARK 6 A between atoms: C_8 and N_13
16 REMARK 7 A between atoms: C_9 and C_11
17 REMARK x y z vdW Elec q Type
18 REMARK _______ _______ _______ _____ _____ ______ ____
19 ROOT
20 ATOM 1 C UNL 1 12.578 60.281 13.517 0.00 0.00 +0.000 C
21 ATOM 2 C UNL 1 16.834 57.607 13.652 0.00 0.00 +0.000 C
22 ATOM 3 C UNL 1 13.320 59.001 13.210 0.00 0.00 +0.000 A
23 ATOM 4 C UNL 1 14.660 58.855 13.539 0.00 0.00 +0.000 A
24 ATOM 5 C UNL 1 15.377 57.693 13.265 0.00 0.00 +0.000 A
25 ATOM 6 C UNL 1 14.694 56.642 12.630 0.00 0.00 +0.000 A
26 ATOM 7 C UNL 1 13.340 56.755 12.276 0.00 0.00 +0.000 A
27 ATOM 8 C UNL 1 12.683 57.945 12.576 0.00 0.00 +0.000 A
28 ATOM 9 C UNL 1 12.592 55.648 11.585 0.00 0.00 +0.000 C
29 ENDROOT
30 BRANCH 6 11
31 ATOM 10 C UNL 1 15.391 54.319 13.082 0.00 0.00 +0.000 C
32 ATOM 11 N UNL 1 15.388 55.429 12.321 0.00 0.00 +0.000 N
33 ATOM 12 O UNL 1 14.594 54.076 13.979 0.00 0.00 +0.000 OA
34 ATOM 13 H UNL 1 15.906 55.404 11.484 0.00 0.00 +0.000 HD
35 BRANCH 10 14
36 ATOM 14 C UNL 1 16.496 53.337 12.809 0.00 0.00 +0.000 C
37 BRANCH 14 16
38 ATOM 15 C UNL 1 18.075 54.029 14.409 0.00 0.00 +0.000 C
39 ATOM 16 O UNL 1 17.777 53.875 13.023 0.00 0.00 +0.000 OA
40 ENDBRANCH 14 16
41 ENDBRANCH 10 14
42 ENDBRANCH 6 11
43 TORSDOF 3
44 BEGIN_RES THR A 315
45 REMARK 2 active torsions:
46 REMARK status: ('A' for Active; 'I' for Inactive)
47 REMARK 1 A between atoms: CA and CB
48 REMARK 2 A between atoms: CB and OG1
49 ROOT
50 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
51 ENDROOT
52 BRANCH 1 2
53 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
54 ATOM 3 CG2 THR A 315 13.598 51.712 10.433 1.00 42.73 0.042 C
55 BRANCH 2 4
56 ATOM 4 OG1 THR A 315 14.615 53.704 9.553 1.00 47.20 -0.393 OA
57 ATOM 5 HG1 THR A 315 15.138 53.432 8.955 1.00 47.20 0.210 HD
58 ENDBRANCH 2 4
59 ENDBRANCH 1 2
60 END_RES THR A 315
61 ENDMDL
62 MODEL 2
63 REMARK VINA RESULT: -7.516 1.384 2.651
64 REMARK INTER + INTRA: -10.141
65 REMARK INTER: -9.075
66 REMARK INTRA: -1.066
67 REMARK UNBOUND: -1.307
68 REMARK Name =
69 REMARK 7 active torsions:
70 REMARK status: ('A' for Active; 'I' for Inactive)
71 REMARK 1 A between atoms: C_1 and C_5
72 REMARK 2 A between atoms: C_2 and C_12
73 REMARK 3 A between atoms: C_2 and O_15
74 REMARK 4 A between atoms: C_3 and O_15
75 REMARK 5 A between atoms: C_4 and C_7
76 REMARK 6 A between atoms: C_8 and N_13
77 REMARK 7 A between atoms: C_9 and C_11
78 REMARK x y z vdW Elec q Type
79 REMARK _______ _______ _______ _____ _____ ______ ____
80 ROOT
81 ATOM 1 C UNL 1 13.037 60.038 13.137 0.00 0.00 +0.000 C
82 ATOM 2 C UNL 1 13.429 55.125 12.138 0.00 0.00 +0.000 C
83 ATOM 3 C UNL 1 13.874 58.781 13.102 0.00 0.00 +0.000 A
84 ATOM 4 C UNL 1 13.339 57.577 12.665 0.00 0.00 +0.000 A
85 ATOM 5 C UNL 1 14.080 56.398 12.626 0.00 0.00 +0.000 A
86 ATOM 6 C UNL 1 15.417 56.456 13.051 0.00 0.00 +0.000 A
87 ATOM 7 C UNL 1 15.992 57.653 13.505 0.00 0.00 +0.000 A
88 ATOM 8 C UNL 1 15.196 58.795 13.522 0.00 0.00 +0.000 A
89 ATOM 9 C UNL 1 17.418 57.737 13.977 0.00 0.00 +0.000 C
90 ENDROOT
91 BRANCH 6 11
92 ATOM 10 C UNL 1 16.829 54.757 11.951 0.00 0.00 +0.000 C
93 ATOM 11 N UNL 1 16.219 55.269 13.036 0.00 0.00 +0.000 N
94 ATOM 12 O UNL 1 17.032 55.360 10.905 0.00 0.00 +0.000 OA
95 ATOM 13 H UNL 1 16.333 54.789 13.888 0.00 0.00 +0.000 HD
96 BRANCH 10 14
97 ATOM 14 C UNL 1 17.249 53.317 12.051 0.00 0.00 +0.000 C
98 BRANCH 14 16
99 ATOM 15 C UNL 1 15.728 52.068 13.339 0.00 0.00 +0.000 C
100 ATOM 16 O UNL 1 16.163 52.424 12.029 0.00 0.00 +0.000 OA
101 ENDBRANCH 14 16
102 ENDBRANCH 10 14
103 ENDBRANCH 6 11
104 TORSDOF 3
105 BEGIN_RES THR A 315
106 REMARK 2 active torsions:
107 REMARK status: ('A' for Active; 'I' for Inactive)
108 REMARK 1 A between atoms: CA and CB
109 REMARK 2 A between atoms: CB and OG1
110 ROOT
111 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
112 ENDROOT
113 BRANCH 1 2
114 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
115 ATOM 3 CG2 THR A 315 13.324 51.748 10.489 1.00 42.73 0.042 C
116 BRANCH 2 4
117 ATOM 4 OG1 THR A 315 14.746 53.463 9.588 1.00 47.20 -0.393 OA
118 ATOM 5 HG1 THR A 315 15.272 52.972 9.154 1.00 47.20 0.210 HD
119 ENDBRANCH 2 4
120 ENDBRANCH 1 2
121 END_RES THR A 315
122 ENDMDL
123 MODEL 3
124 REMARK VINA RESULT: -6.774 2.889 5.304
125 REMARK INTER + INTRA: -9.269
126 REMARK INTER: -8.046
127 REMARK INTRA: -1.224
128 REMARK UNBOUND: -1.307
129 REMARK Name =
130 REMARK 7 active torsions:
131 REMARK status: ('A' for Active; 'I' for Inactive)
132 REMARK 1 A between atoms: C_1 and C_5
133 REMARK 2 A between atoms: C_2 and C_12
134 REMARK 3 A between atoms: C_2 and O_15
135 REMARK 4 A between atoms: C_3 and O_15
136 REMARK 5 A between atoms: C_4 and C_7
137 REMARK 6 A between atoms: C_8 and N_13
138 REMARK 7 A between atoms: C_9 and C_11
139 REMARK x y z vdW Elec q Type
140 REMARK _______ _______ _______ _____ _____ ______ ____
141 ROOT
142 ATOM 1 C UNL 1 15.017 53.572 13.116 0.00 0.00 +0.000 C
143 ATOM 2 C UNL 1 16.257 58.441 13.326 0.00 0.00 +0.000 C
144 ATOM 3 C UNL 1 14.640 55.020 12.906 0.00 0.00 +0.000 A
145 ATOM 4 C UNL 1 15.541 56.040 13.181 0.00 0.00 +0.000 A
146 ATOM 5 C UNL 1 15.225 57.385 13.004 0.00 0.00 +0.000 A
147 ATOM 6 C UNL 1 13.940 57.695 12.530 0.00 0.00 +0.000 A
148 ATOM 7 C UNL 1 13.000 56.692 12.247 0.00 0.00 +0.000 A
149 ATOM 8 C UNL 1 13.378 55.367 12.447 0.00 0.00 +0.000 A
150 ATOM 9 C UNL 1 11.615 57.000 11.750 0.00 0.00 +0.000 C
151 ENDROOT
152 BRANCH 6 11
153 ATOM 10 C UNL 1 12.984 59.848 13.265 0.00 0.00 +0.000 C
154 ATOM 11 N UNL 1 13.565 59.064 12.338 0.00 0.00 +0.000 N
155 ATOM 12 O UNL 1 12.953 59.616 14.467 0.00 0.00 +0.000 OA
156 ATOM 13 H UNL 1 13.747 59.464 11.457 0.00 0.00 +0.000 HD
157 BRANCH 10 14
158 ATOM 14 C UNL 1 12.295 61.080 12.747 0.00 0.00 +0.000 C
159 BRANCH 14 16
160 ATOM 15 C UNL 1 12.189 63.385 13.197 0.00 0.00 +0.000 C
161 ATOM 16 O UNL 1 12.115 62.066 13.732 0.00 0.00 +0.000 OA
162 ENDBRANCH 14 16
163 ENDBRANCH 10 14
164 ENDBRANCH 6 11
165 TORSDOF 3
166 BEGIN_RES THR A 315
167 REMARK 2 active torsions:
168 REMARK status: ('A' for Active; 'I' for Inactive)
169 REMARK 1 A between atoms: CA and CB
170 REMARK 2 A between atoms: CB and OG1
171 ROOT
172 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
173 ENDROOT
174 BRANCH 1 2
175 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
176 ATOM 3 CG2 THR A 315 13.529 51.716 10.449 1.00 42.73 0.042 C
177 BRANCH 2 4
178 ATOM 4 OG1 THR A 315 14.652 53.646 9.560 1.00 47.20 -0.393 OA
179 ATOM 5 HG1 THR A 315 15.143 53.372 10.184 1.00 47.20 0.210 HD
180 ENDBRANCH 2 4
181 ENDBRANCH 1 2
182 END_RES THR A 315
183 ENDMDL
184 MODEL 4
185 REMARK VINA RESULT: -6.724 3.116 5.861
186 REMARK INTER + INTRA: -9.211
187 REMARK INTER: -7.984
188 REMARK INTRA: -1.226
189 REMARK UNBOUND: -1.307
190 REMARK Name =
191 REMARK 7 active torsions:
192 REMARK status: ('A' for Active; 'I' for Inactive)
193 REMARK 1 A between atoms: C_1 and C_5
194 REMARK 2 A between atoms: C_2 and C_12
195 REMARK 3 A between atoms: C_2 and O_15
196 REMARK 4 A between atoms: C_3 and O_15
197 REMARK 5 A between atoms: C_4 and C_7
198 REMARK 6 A between atoms: C_8 and N_13
199 REMARK 7 A between atoms: C_9 and C_11
200 REMARK x y z vdW Elec q Type
201 REMARK _______ _______ _______ _____ _____ ______ ____
202 ROOT
203 ATOM 1 C UNL 1 14.582 53.941 12.916 0.00 0.00 +0.000 C
204 ATOM 2 C UNL 1 11.302 57.499 11.550 0.00 0.00 +0.000 C
205 ATOM 3 C UNL 1 14.245 55.405 12.750 0.00 0.00 +0.000 A
206 ATOM 4 C UNL 1 13.009 55.802 12.261 0.00 0.00 +0.000 A
207 ATOM 5 C UNL 1 12.667 57.142 12.089 0.00 0.00 +0.000 A
208 ATOM 6 C UNL 1 13.628 58.107 12.430 0.00 0.00 +0.000 A
209 ATOM 7 C UNL 1 14.891 57.744 12.922 0.00 0.00 +0.000 A
210 ATOM 8 C UNL 1 15.171 56.387 13.068 0.00 0.00 +0.000 A
211 ATOM 9 C UNL 1 15.941 58.759 13.283 0.00 0.00 +0.000 C
212 ENDROOT
213 BRANCH 6 11
214 ATOM 10 C UNL 1 12.708 60.272 13.175 0.00 0.00 +0.000 C
215 ATOM 11 N UNL 1 13.328 59.498 12.265 0.00 0.00 +0.000 N
216 ATOM 12 O UNL 1 12.572 59.998 14.360 0.00 0.00 +0.000 OA
217 ATOM 13 H UNL 1 13.595 59.921 11.418 0.00 0.00 +0.000 HD
218 BRANCH 10 14
219 ATOM 14 C UNL 1 12.116 61.552 12.654 0.00 0.00 +0.000 C
220 BRANCH 14 16
221 ATOM 15 C UNL 1 12.445 63.865 12.928 0.00 0.00 +0.000 C
222 ATOM 16 O UNL 1 12.207 62.614 13.570 0.00 0.00 +0.000 OA
223 ENDBRANCH 14 16
224 ENDBRANCH 10 14
225 ENDBRANCH 6 11
226 TORSDOF 3
227 BEGIN_RES THR A 315
228 REMARK 2 active torsions:
229 REMARK status: ('A' for Active; 'I' for Inactive)
230 REMARK 1 A between atoms: CA and CB
231 REMARK 2 A between atoms: CB and OG1
232 ROOT
233 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
234 ENDROOT
235 BRANCH 1 2
236 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
237 ATOM 3 CG2 THR A 315 13.511 51.718 10.452 1.00 42.73 0.042 C
238 BRANCH 2 4
239 ATOM 4 OG1 THR A 315 14.662 53.630 9.562 1.00 47.20 -0.393 OA
240 ATOM 5 HG1 THR A 315 14.659 54.192 8.938 1.00 47.20 0.210 HD
241 ENDBRANCH 2 4
242 ENDBRANCH 1 2
243 END_RES THR A 315
244 ENDMDL
245 MODEL 5
246 REMARK VINA RESULT: -6.332 7.573 9.922
247 REMARK INTER + INTRA: -8.749
248 REMARK INTER: -7.535
249 REMARK INTRA: -1.214
250 REMARK UNBOUND: -1.307
251 REMARK Name =
252 REMARK 7 active torsions:
253 REMARK status: ('A' for Active; 'I' for Inactive)
254 REMARK 1 A between atoms: C_1 and C_5
255 REMARK 2 A between atoms: C_2 and C_12
256 REMARK 3 A between atoms: C_2 and O_15
257 REMARK 4 A between atoms: C_3 and O_15
258 REMARK 5 A between atoms: C_4 and C_7
259 REMARK 6 A between atoms: C_8 and N_13
260 REMARK 7 A between atoms: C_9 and C_11
261 REMARK x y z vdW Elec q Type
262 REMARK _______ _______ _______ _____ _____ ______ ____
263 ROOT
264 ATOM 1 C UNL 1 13.699 44.623 20.823 0.00 0.00 +0.000 C
265 ATOM 2 C UNL 1 16.715 47.263 17.785 0.00 0.00 +0.000 C
266 ATOM 3 C UNL 1 13.946 45.858 19.988 0.00 0.00 +0.000 A
267 ATOM 4 C UNL 1 15.134 46.024 19.290 0.00 0.00 +0.000 A
268 ATOM 5 C UNL 1 15.397 47.152 18.517 0.00 0.00 +0.000 A
269 ATOM 6 C UNL 1 14.407 48.146 18.458 0.00 0.00 +0.000 A
270 ATOM 7 C UNL 1 13.195 48.017 19.154 0.00 0.00 +0.000 A
271 ATOM 8 C UNL 1 12.996 46.866 19.911 0.00 0.00 +0.000 A
272 ATOM 9 C UNL 1 12.125 49.073 19.116 0.00 0.00 +0.000 C
273 ENDROOT
274 BRANCH 6 11
275 ATOM 10 C UNL 1 14.361 49.460 16.370 0.00 0.00 +0.000 C
276 ATOM 11 N UNL 1 14.633 49.328 17.681 0.00 0.00 +0.000 N
277 ATOM 12 O UNL 1 13.632 48.720 15.722 0.00 0.00 +0.000 OA
278 ATOM 13 H UNL 1 15.018 50.107 18.144 0.00 0.00 +0.000 HD
279 BRANCH 10 14
280 ATOM 14 C UNL 1 15.051 50.596 15.666 0.00 0.00 +0.000 C
281 BRANCH 14 16
282 ATOM 15 C UNL 1 14.959 52.868 15.067 0.00 0.00 +0.000 C
283 ATOM 16 O UNL 1 14.464 51.845 15.928 0.00 0.00 +0.000 OA
284 ENDBRANCH 14 16
285 ENDBRANCH 10 14
286 ENDBRANCH 6 11
287 TORSDOF 3
288 BEGIN_RES THR A 315
289 REMARK 2 active torsions:
290 REMARK status: ('A' for Active; 'I' for Inactive)
291 REMARK 1 A between atoms: CA and CB
292 REMARK 2 A between atoms: CB and OG1
293 ROOT
294 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
295 ENDROOT
296 BRANCH 1 2
297 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
298 ATOM 3 CG2 THR A 315 13.497 51.719 10.455 1.00 42.73 0.042 C
299 BRANCH 2 4
300 ATOM 4 OG1 THR A 315 14.668 53.619 9.564 1.00 47.20 -0.393 OA
301 ATOM 5 HG1 THR A 315 14.900 53.767 10.358 1.00 47.20 0.210 HD
302 ENDBRANCH 2 4
303 ENDBRANCH 1 2
304 END_RES THR A 315
305 ENDMDL
306 MODEL 6
307 REMARK VINA RESULT: -6.052 2.472 5.340
308 REMARK INTER + INTRA: -8.420
309 REMARK INTER: -7.426
310 REMARK INTRA: -0.994
311 REMARK UNBOUND: -1.307
312 REMARK Name =
313 REMARK 7 active torsions:
314 REMARK status: ('A' for Active; 'I' for Inactive)
315 REMARK 1 A between atoms: C_1 and C_5
316 REMARK 2 A between atoms: C_2 and C_12
317 REMARK 3 A between atoms: C_2 and O_15
318 REMARK 4 A between atoms: C_3 and O_15
319 REMARK 5 A between atoms: C_4 and C_7
320 REMARK 6 A between atoms: C_8 and N_13
321 REMARK 7 A between atoms: C_9 and C_11
322 REMARK x y z vdW Elec q Type
323 REMARK _______ _______ _______ _____ _____ ______ ____
324 ROOT
325 ATOM 1 C UNL 1 17.928 54.538 14.481 0.00 0.00 +0.000 C
326 ATOM 2 C UNL 1 13.376 54.834 12.366 0.00 0.00 +0.000 C
327 ATOM 3 C UNL 1 16.836 55.375 13.858 0.00 0.00 +0.000 A
328 ATOM 4 C UNL 1 15.656 54.795 13.413 0.00 0.00 +0.000 A
329 ATOM 5 C UNL 1 14.631 55.535 12.828 0.00 0.00 +0.000 A
330 ATOM 6 C UNL 1 14.824 56.920 12.695 0.00 0.00 +0.000 A
331 ATOM 7 C UNL 1 16.005 57.542 13.128 0.00 0.00 +0.000 A
332 ATOM 8 C UNL 1 16.992 56.744 13.701 0.00 0.00 +0.000 A
333 ATOM 9 C UNL 1 16.239 59.021 12.984 0.00 0.00 +0.000 C
334 ENDROOT
335 BRANCH 6 11
336 ATOM 10 C UNL 1 12.924 58.493 12.763 0.00 0.00 +0.000 C
337 ATOM 11 N UNL 1 13.802 57.724 12.094 0.00 0.00 +0.000 N
338 ATOM 12 O UNL 1 13.041 58.846 13.930 0.00 0.00 +0.000 OA
339 ATOM 13 H UNL 1 13.737 57.714 11.112 0.00 0.00 +0.000 HD
340 BRANCH 10 14
341 ATOM 14 C UNL 1 11.695 58.905 12.001 0.00 0.00 +0.000 C
342 BRANCH 14 16
343 ATOM 15 C UNL 1 10.966 61.129 12.229 0.00 0.00 +0.000 C
344 ATOM 16 O UNL 1 11.773 60.213 11.493 0.00 0.00 +0.000 OA
345 ENDBRANCH 14 16
346 ENDBRANCH 10 14
347 ENDBRANCH 6 11
348 TORSDOF 3
349 BEGIN_RES THR A 315
350 REMARK 2 active torsions:
351 REMARK status: ('A' for Active; 'I' for Inactive)
352 REMARK 1 A between atoms: CA and CB
353 REMARK 2 A between atoms: CB and OG1
354 ROOT
355 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
356 ENDROOT
357 BRANCH 1 2
358 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
359 ATOM 3 CG2 THR A 315 13.351 51.742 10.484 1.00 42.73 0.042 C
360 BRANCH 2 4
361 ATOM 4 OG1 THR A 315 14.735 53.488 9.583 1.00 47.20 -0.393 OA
362 ATOM 5 HG1 THR A 315 15.010 53.601 8.798 1.00 47.20 0.210 HD
363 ENDBRANCH 2 4
364 ENDBRANCH 1 2
365 END_RES THR A 315
366 ENDMDL
367 MODEL 7
368 REMARK VINA RESULT: -5.678 7.860 9.796
369 REMARK INTER + INTRA: -7.981
370 REMARK INTER: -6.637
371 REMARK INTRA: -1.344
372 REMARK UNBOUND: -1.307
373 REMARK Name =
374 REMARK 7 active torsions:
375 REMARK status: ('A' for Active; 'I' for Inactive)
376 REMARK 1 A between atoms: C_1 and C_5
377 REMARK 2 A between atoms: C_2 and C_12
378 REMARK 3 A between atoms: C_2 and O_15
379 REMARK 4 A between atoms: C_3 and O_15
380 REMARK 5 A between atoms: C_4 and C_7
381 REMARK 6 A between atoms: C_8 and N_13
382 REMARK 7 A between atoms: C_9 and C_11
383 REMARK x y z vdW Elec q Type
384 REMARK _______ _______ _______ _____ _____ ______ ____
385 ROOT
386 ATOM 1 C UNL 1 15.192 51.229 15.241 0.00 0.00 +0.000 C
387 ATOM 2 C UNL 1 12.172 48.623 18.303 0.00 0.00 +0.000 C
388 ATOM 3 C UNL 1 15.011 50.133 16.266 0.00 0.00 +0.000 A
389 ATOM 4 C UNL 1 13.762 49.860 16.808 0.00 0.00 +0.000 A
390 ATOM 5 C UNL 1 13.560 48.863 17.758 0.00 0.00 +0.000 A
391 ATOM 6 C UNL 1 14.679 48.119 18.169 0.00 0.00 +0.000 A
392 ATOM 7 C UNL 1 15.958 48.370 17.648 0.00 0.00 +0.000 A
393 ATOM 8 C UNL 1 16.092 49.384 16.703 0.00 0.00 +0.000 A
394 ATOM 9 C UNL 1 17.173 47.595 18.082 0.00 0.00 +0.000 C
395 ENDROOT
396 BRANCH 6 11
397 ATOM 10 C UNL 1 14.769 47.222 20.465 0.00 0.00 +0.000 C
398 ATOM 11 N UNL 1 14.525 47.087 19.149 0.00 0.00 +0.000 N
399 ATOM 12 O UNL 1 14.874 48.288 21.058 0.00 0.00 +0.000 OA
400 ATOM 13 H UNL 1 14.215 46.207 18.835 0.00 0.00 +0.000 HD
401 BRANCH 10 14
402 ATOM 14 C UNL 1 14.959 45.944 21.234 0.00 0.00 +0.000 C
403 BRANCH 14 16
404 ATOM 15 C UNL 1 17.275 45.538 21.205 0.00 0.00 +0.000 C
405 ATOM 16 O UNL 1 15.993 45.142 20.722 0.00 0.00 +0.000 OA
406 ENDBRANCH 14 16
407 ENDBRANCH 10 14
408 ENDBRANCH 6 11
409 TORSDOF 3
410 BEGIN_RES THR A 315
411 REMARK 2 active torsions:
412 REMARK status: ('A' for Active; 'I' for Inactive)
413 REMARK 1 A between atoms: CA and CB
414 REMARK 2 A between atoms: CB and OG1
415 ROOT
416 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
417 ENDROOT
418 BRANCH 1 2
419 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
420 ATOM 3 CG2 THR A 315 13.591 51.713 10.435 1.00 42.73 0.042 C
421 BRANCH 2 4
422 ATOM 4 OG1 THR A 315 14.619 53.698 9.554 1.00 47.20 -0.393 OA
423 ATOM 5 HG1 THR A 315 15.217 53.309 9.997 1.00 47.20 0.210 HD
424 ENDBRANCH 2 4
425 ENDBRANCH 1 2
426 END_RES THR A 315
427 ENDMDL
428 MODEL 8
429 REMARK VINA RESULT: -5.677 7.869 9.649
430 REMARK INTER + INTRA: -7.980
431 REMARK INTER: -6.628
432 REMARK INTRA: -1.351
433 REMARK UNBOUND: -1.307
434 REMARK Name =
435 REMARK 7 active torsions:
436 REMARK status: ('A' for Active; 'I' for Inactive)
437 REMARK 1 A between atoms: C_1 and C_5
438 REMARK 2 A between atoms: C_2 and C_12
439 REMARK 3 A between atoms: C_2 and O_15
440 REMARK 4 A between atoms: C_3 and O_15
441 REMARK 5 A between atoms: C_4 and C_7
442 REMARK 6 A between atoms: C_8 and N_13
443 REMARK 7 A between atoms: C_9 and C_11
444 REMARK x y z vdW Elec q Type
445 REMARK _______ _______ _______ _____ _____ ______ ____
446 ROOT
447 ATOM 1 C UNL 1 15.224 51.234 15.258 0.00 0.00 +0.000 C
448 ATOM 2 C UNL 1 17.260 47.627 18.110 0.00 0.00 +0.000 C
449 ATOM 3 C UNL 1 15.058 50.145 16.293 0.00 0.00 +0.000 A
450 ATOM 4 C UNL 1 16.147 49.405 16.733 0.00 0.00 +0.000 A
451 ATOM 5 C UNL 1 16.030 48.390 17.679 0.00 0.00 +0.000 A
452 ATOM 6 C UNL 1 14.750 48.124 18.192 0.00 0.00 +0.000 A
453 ATOM 7 C UNL 1 13.624 48.846 17.767 0.00 0.00 +0.000 A
454 ATOM 8 C UNL 1 13.809 49.846 16.816 0.00 0.00 +0.000 A
455 ATOM 9 C UNL 1 12.242 48.571 18.293 0.00 0.00 +0.000 C
456 ENDROOT
457 BRANCH 6 11
458 ATOM 10 C UNL 1 14.805 47.210 20.483 0.00 0.00 +0.000 C
459 ATOM 11 N UNL 1 14.576 47.086 19.163 0.00 0.00 +0.000 N
460 ATOM 12 O UNL 1 14.911 48.270 21.085 0.00 0.00 +0.000 OA
461 ATOM 13 H UNL 1 14.264 46.210 18.839 0.00 0.00 +0.000 HD
462 BRANCH 10 14
463 ATOM 14 C UNL 1 14.976 45.924 21.245 0.00 0.00 +0.000 C
464 BRANCH 14 16
465 ATOM 15 C UNL 1 17.250 45.349 21.091 0.00 0.00 +0.000 C
466 ATOM 16 O UNL 1 15.921 45.061 20.664 0.00 0.00 +0.000 OA
467 ENDBRANCH 14 16
468 ENDBRANCH 10 14
469 ENDBRANCH 6 11
470 TORSDOF 3
471 BEGIN_RES THR A 315
472 REMARK 2 active torsions:
473 REMARK status: ('A' for Active; 'I' for Inactive)
474 REMARK 1 A between atoms: CA and CB
475 REMARK 2 A between atoms: CB and OG1
476 ROOT
477 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
478 ENDROOT
479 BRANCH 1 2
480 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
481 ATOM 3 CG2 THR A 315 13.581 51.713 10.437 1.00 42.73 0.042 C
482 BRANCH 2 4
483 ATOM 4 OG1 THR A 315 14.624 53.690 9.555 1.00 47.20 -0.393 OA
484 ATOM 5 HG1 THR A 315 15.256 53.241 9.877 1.00 47.20 0.210 HD
485 ENDBRANCH 2 4
486 ENDBRANCH 1 2
487 END_RES THR A 315
488 ENDMDL
489 MODEL 9
490 REMARK VINA RESULT: -5.286 9.402 11.353
491 REMARK INTER + INTRA: -7.520
492 REMARK INTER: -6.213
493 REMARK INTRA: -1.307
494 REMARK UNBOUND: -1.307
495 REMARK Name =
496 REMARK 7 active torsions:
497 REMARK status: ('A' for Active; 'I' for Inactive)
498 REMARK 1 A between atoms: C_1 and C_5
499 REMARK 2 A between atoms: C_2 and C_12
500 REMARK 3 A between atoms: C_2 and O_15
501 REMARK 4 A between atoms: C_3 and O_15
502 REMARK 5 A between atoms: C_4 and C_7
503 REMARK 6 A between atoms: C_8 and N_13
504 REMARK 7 A between atoms: C_9 and C_11
505 REMARK x y z vdW Elec q Type
506 REMARK _______ _______ _______ _____ _____ ______ ____
507 ROOT
508 ATOM 1 C UNL 1 11.856 48.979 18.744 0.00 0.00 +0.000 C
509 ATOM 2 C UNL 1 13.773 45.019 21.179 0.00 0.00 +0.000 C
510 ATOM 3 C UNL 1 13.043 48.105 19.072 0.00 0.00 +0.000 A
511 ATOM 4 C UNL 1 12.915 47.013 19.920 0.00 0.00 +0.000 A
512 ATOM 5 C UNL 1 13.989 46.190 20.249 0.00 0.00 +0.000 A
513 ATOM 6 C UNL 1 15.239 46.498 19.689 0.00 0.00 +0.000 A
514 ATOM 7 C UNL 1 15.410 47.596 18.833 0.00 0.00 +0.000 A
515 ATOM 8 C UNL 1 14.297 48.381 18.546 0.00 0.00 +0.000 A
516 ATOM 9 C UNL 1 16.743 47.953 18.232 0.00 0.00 +0.000 C
517 ENDROOT
518 BRANCH 6 11
519 ATOM 10 C UNL 1 17.284 45.954 20.959 0.00 0.00 +0.000 C
520 ATOM 11 N UNL 1 16.377 45.685 20.002 0.00 0.00 +0.000 N
521 ATOM 12 O UNL 1 17.128 46.749 21.877 0.00 0.00 +0.000 OA
522 ATOM 13 H UNL 1 16.505 44.864 19.475 0.00 0.00 +0.000 HD
523 BRANCH 10 14
524 ATOM 14 C UNL 1 18.597 45.231 20.842 0.00 0.00 +0.000 C
525 BRANCH 14 16
526 ATOM 15 C UNL 1 19.944 46.262 19.214 0.00 0.00 +0.000 C
527 ATOM 16 O UNL 1 19.682 46.092 20.604 0.00 0.00 +0.000 OA
528 ENDBRANCH 14 16
529 ENDBRANCH 10 14
530 ENDBRANCH 6 11
531 TORSDOF 3
532 BEGIN_RES THR A 315
533 REMARK 2 active torsions:
534 REMARK status: ('A' for Active; 'I' for Inactive)
535 REMARK 1 A between atoms: CA and CB
536 REMARK 2 A between atoms: CB and OG1
537 ROOT
538 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
539 ENDROOT
540 BRANCH 1 2
541 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
542 ATOM 3 CG2 THR A 315 13.553 51.714 10.443 1.00 42.73 0.042 C
543 BRANCH 2 4
544 ATOM 4 OG1 THR A 315 14.639 53.667 9.558 1.00 47.20 -0.393 OA
545 ATOM 5 HG1 THR A 315 15.256 53.219 9.205 1.00 47.20 0.210 HD
546 ENDBRANCH 2 4
547 ENDBRANCH 1 2
548 END_RES THR A 315
549 ENDMDL