Mercurial > repos > bgruening > autodock_vina

comparison test-data/ligand1_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: -9.488 0.000 0.000
3 REMARK INTER + INTRA: -13.271
4 REMARK INTER: -11.622
5 REMARK INTRA: -1.650
6 REMARK UNBOUND: -1.564
7 REMARK Name =
8 REMARK 5 active torsions:
9 REMARK status: ('A' for Active; 'I' for Inactive)
10 REMARK 1 A between atoms: C_1 and C_8
11 REMARK 2 A between atoms: C_2 and C_13
12 REMARK 3 A between atoms: C_8 and C_9
13 REMARK 4 A between atoms: C_8 and O_18
14 REMARK 5 A between atoms: C_10 and O_18
15 REMARK x y z vdW Elec q Type
16 REMARK _______ _______ _______ _____ _____ ______ ____
17 ROOT
18 ATOM 1 C UNL 1 16.180 56.319 12.922 0.00 0.00 +0.000 A
19 ATOM 2 C UNL 1 16.341 57.632 13.357 0.00 0.00 +0.000 A
20 ATOM 3 C UNL 1 15.267 58.505 13.283 0.00 0.00 +0.000 A
21 ATOM 4 C UNL 1 14.020 58.108 12.778 0.00 0.00 +0.000 A
22 ATOM 5 C UNL 1 13.890 56.782 12.347 0.00 0.00 +0.000 A
23 ATOM 6 C UNL 1 14.953 55.893 12.416 0.00 0.00 +0.000 A
24 ENDROOT
25 BRANCH 4 7
26 ATOM 7 C UNL 1 12.880 59.068 12.707 0.00 0.00 +0.000 A
27 ATOM 8 C UNL 1 11.894 58.937 11.725 0.00 0.00 +0.000 A
28 ATOM 9 C UNL 1 10.832 59.830 11.647 0.00 0.00 +0.000 A
29 ATOM 10 C UNL 1 10.738 60.879 12.547 0.00 0.00 +0.000 A
30 ATOM 11 C UNL 1 11.701 61.025 13.525 0.00 0.00 +0.000 A
31 ATOM 12 C UNL 1 12.765 60.134 13.606 0.00 0.00 +0.000 A
32 ENDBRANCH 4 7
33 BRANCH 1 13
34 ATOM 13 O UNL 1 17.226 55.424 12.988 0.00 0.00 +0.000 OA
35 BRANCH 13 15
36 ATOM 14 C UNL 1 17.571 53.682 14.543 0.00 0.00 +0.000 C
37 ATOM 15 C UNL 1 16.937 54.049 13.211 0.00 0.00 +0.000 C
38 BRANCH 15 16
39 ATOM 16 C UNL 1 17.488 53.263 12.025 0.00 0.00 +0.000 C
40 ATOM 17 O UNL 1 17.133 53.631 10.889 0.00 0.00 +0.000 OA
41 ATOM 18 O UNL 1 18.267 52.319 12.267 0.00 0.00 +0.000 OA
42 ENDBRANCH 15 16
43 ENDBRANCH 13 15
44 ENDBRANCH 1 13
45 TORSDOF 4
46 BEGIN_RES THR A 315
47 REMARK 2 active torsions:
48 REMARK status: ('A' for Active; 'I' for Inactive)
49 REMARK 1 A between atoms: CA and CB
50 REMARK 2 A between atoms: CB and OG1
51 ROOT
52 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
53 ENDROOT
54 BRANCH 1 2
55 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
56 ATOM 3 CG2 THR A 315 13.686 51.713 10.412 1.00 42.73 0.042 C
57 BRANCH 2 4
58 ATOM 4 OG1 THR A 315 14.563 53.776 9.546 1.00 47.20 -0.393 OA
59 ATOM 5 HG1 THR A 315 14.634 54.137 8.791 1.00 47.20 0.210 HD
60 ENDBRANCH 2 4
61 ENDBRANCH 1 2
62 END_RES THR A 315
63 ENDMDL
64 MODEL 2
65 REMARK VINA RESULT: -8.686 3.038 6.782
66 REMARK INTER + INTRA: -12.281
67 REMARK INTER: -10.844
68 REMARK INTRA: -1.437
69 REMARK UNBOUND: -1.564
70 REMARK Name =
71 REMARK 5 active torsions:
72 REMARK status: ('A' for Active; 'I' for Inactive)
73 REMARK 1 A between atoms: C_1 and C_8
74 REMARK 2 A between atoms: C_2 and C_13
75 REMARK 3 A between atoms: C_8 and C_9
76 REMARK 4 A between atoms: C_8 and O_18
77 REMARK 5 A between atoms: C_10 and O_18
78 REMARK x y z vdW Elec q Type
79 REMARK _______ _______ _______ _____ _____ ______ ____
80 ROOT
81 ATOM 1 C UNL 1 13.712 58.842 13.234 0.00 0.00 +0.000 A
82 ATOM 2 C UNL 1 15.096 58.815 13.384 0.00 0.00 +0.000 A
83 ATOM 3 C UNL 1 15.775 57.625 13.173 0.00 0.00 +0.000 A
84 ATOM 4 C UNL 1 15.110 56.443 12.815 0.00 0.00 +0.000 A
85 ATOM 5 C UNL 1 13.718 56.502 12.673 0.00 0.00 +0.000 A
86 ATOM 6 C UNL 1 13.022 57.684 12.877 0.00 0.00 +0.000 A
87 ENDROOT
88 BRANCH 4 7
89 ATOM 7 C UNL 1 15.865 55.175 12.595 0.00 0.00 +0.000 A
90 ATOM 8 C UNL 1 16.916 55.118 11.675 0.00 0.00 +0.000 A
91 ATOM 9 C UNL 1 17.621 53.940 11.458 0.00 0.00 +0.000 A
92 ATOM 10 C UNL 1 17.283 52.790 12.153 0.00 0.00 +0.000 A
93 ATOM 11 C UNL 1 16.249 52.826 13.067 0.00 0.00 +0.000 A
94 ATOM 12 C UNL 1 15.541 54.002 13.286 0.00 0.00 +0.000 A
95 ENDBRANCH 4 7
96 BRANCH 1 13
97 ATOM 13 O UNL 1 13.007 60.010 13.430 0.00 0.00 +0.000 OA
98 BRANCH 13 15
99 ATOM 14 C UNL 1 12.608 62.154 12.528 0.00 0.00 +0.000 C
100 ATOM 15 C UNL 1 12.433 60.660 12.303 0.00 0.00 +0.000 C
101 BRANCH 15 16
102 ATOM 16 C UNL 1 10.976 60.215 12.205 0.00 0.00 +0.000 C
103 ATOM 17 O UNL 1 10.667 59.509 11.226 0.00 0.00 +0.000 OA
104 ATOM 18 O UNL 1 10.199 60.571 13.113 0.00 0.00 +0.000 OA
105 ENDBRANCH 15 16
106 ENDBRANCH 13 15
107 ENDBRANCH 1 13
108 TORSDOF 4
109 BEGIN_RES THR A 315
110 REMARK 2 active torsions:
111 REMARK status: ('A' for Active; 'I' for Inactive)
112 REMARK 1 A between atoms: CA and CB
113 REMARK 2 A between atoms: CB and OG1
114 ROOT
115 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
116 ENDROOT
117 BRANCH 1 2
118 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
119 ATOM 3 CG2 THR A 315 13.691 51.713 10.411 1.00 42.73 0.042 C
120 BRANCH 2 4
121 ATOM 4 OG1 THR A 315 14.560 53.780 9.546 1.00 47.20 -0.393 OA
122 ATOM 5 HG1 THR A 315 14.552 54.241 8.844 1.00 47.20 0.210 HD
123 ENDBRANCH 2 4
124 ENDBRANCH 1 2
125 END_RES THR A 315
126 ENDMDL
127 MODEL 3
128 REMARK VINA RESULT: -8.632 3.039 6.858
129 REMARK INTER + INTRA: -12.215
130 REMARK INTER: -10.896
131 REMARK INTRA: -1.319
132 REMARK UNBOUND: -1.564
133 REMARK Name =
134 REMARK 5 active torsions:
135 REMARK status: ('A' for Active; 'I' for Inactive)
136 REMARK 1 A between atoms: C_1 and C_8
137 REMARK 2 A between atoms: C_2 and C_13
138 REMARK 3 A between atoms: C_8 and C_9
139 REMARK 4 A between atoms: C_8 and O_18
140 REMARK 5 A between atoms: C_10 and O_18
141 REMARK x y z vdW Elec q Type
142 REMARK _______ _______ _______ _____ _____ ______ ____
143 ROOT
144 ATOM 1 C UNL 1 13.762 58.871 13.155 0.00 0.00 +0.000 A
145 ATOM 2 C UNL 1 13.027 57.745 12.791 0.00 0.00 +0.000 A
146 ATOM 3 C UNL 1 13.683 56.535 12.626 0.00 0.00 +0.000 A
147 ATOM 4 C UNL 1 15.068 56.408 12.810 0.00 0.00 +0.000 A
148 ATOM 5 C UNL 1 15.779 57.559 13.174 0.00 0.00 +0.000 A
149 ATOM 6 C UNL 1 15.140 58.777 13.347 0.00 0.00 +0.000 A
150 ENDROOT
151 BRANCH 4 7
152 ATOM 7 C UNL 1 15.749 55.094 12.624 0.00 0.00 +0.000 A
153 ATOM 8 C UNL 1 15.331 53.964 13.334 0.00 0.00 +0.000 A
154 ATOM 9 C UNL 1 15.963 52.737 13.173 0.00 0.00 +0.000 A
155 ATOM 10 C UNL 1 17.034 52.617 12.302 0.00 0.00 +0.000 A
156 ATOM 11 C UNL 1 17.462 53.720 11.591 0.00 0.00 +0.000 A
157 ATOM 12 C UNL 1 16.832 54.949 11.751 0.00 0.00 +0.000 A
158 ENDBRANCH 4 7
159 BRANCH 1 13
160 ATOM 13 O UNL 1 13.140 60.087 13.333 0.00 0.00 +0.000 OA
161 BRANCH 13 15
162 ATOM 14 C UNL 1 12.688 62.199 12.379 0.00 0.00 +0.000 C
163 ATOM 15 C UNL 1 12.500 60.698 12.219 0.00 0.00 +0.000 C
164 BRANCH 15 16
165 ATOM 16 C UNL 1 11.041 60.253 12.223 0.00 0.00 +0.000 C
166 ATOM 17 O UNL 1 10.675 59.511 11.290 0.00 0.00 +0.000 OA
167 ATOM 18 O UNL 1 10.318 60.642 13.161 0.00 0.00 +0.000 OA
168 ENDBRANCH 15 16
169 ENDBRANCH 13 15
170 ENDBRANCH 1 13
171 TORSDOF 4
172 BEGIN_RES THR A 315
173 REMARK 2 active torsions:
174 REMARK status: ('A' for Active; 'I' for Inactive)
175 REMARK 1 A between atoms: CA and CB
176 REMARK 2 A between atoms: CB and OG1
177 ROOT
178 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
179 ENDROOT
180 BRANCH 1 2
181 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
182 ATOM 3 CG2 THR A 315 13.699 51.713 10.408 1.00 42.73 0.042 C
183 BRANCH 2 4
184 ATOM 4 OG1 THR A 315 14.555 53.786 9.545 1.00 47.20 -0.393 OA
185 ATOM 5 HG1 THR A 315 14.821 53.907 10.333 1.00 47.20 0.210 HD
186 ENDBRANCH 2 4
187 ENDBRANCH 1 2
188 END_RES THR A 315
189 ENDMDL
190 MODEL 4
191 REMARK VINA RESULT: -6.697 6.262 8.774
192 REMARK INTER + INTRA: -9.828
193 REMARK INTER: -8.140
194 REMARK INTRA: -1.688
195 REMARK UNBOUND: -1.564
196 REMARK Name =
197 REMARK 5 active torsions:
198 REMARK status: ('A' for Active; 'I' for Inactive)
199 REMARK 1 A between atoms: C_1 and C_8
200 REMARK 2 A between atoms: C_2 and C_13
201 REMARK 3 A between atoms: C_8 and C_9
202 REMARK 4 A between atoms: C_8 and O_18
203 REMARK 5 A between atoms: C_10 and O_18
204 REMARK x y z vdW Elec q Type
205 REMARK _______ _______ _______ _____ _____ ______ ____
206 ROOT
207 ATOM 1 C UNL 1 15.045 48.560 17.649 0.00 0.00 +0.000 A
208 ATOM 2 C UNL 1 16.315 48.960 17.239 0.00 0.00 +0.000 A
209 ATOM 3 C UNL 1 16.436 50.013 16.346 0.00 0.00 +0.000 A
210 ATOM 4 C UNL 1 15.317 50.688 15.836 0.00 0.00 +0.000 A
211 ATOM 5 C UNL 1 14.054 50.260 16.266 0.00 0.00 +0.000 A
212 ATOM 6 C UNL 1 13.913 49.211 17.162 0.00 0.00 +0.000 A
213 ENDROOT
214 BRANCH 4 7
215 ATOM 7 C UNL 1 15.474 51.817 14.873 0.00 0.00 +0.000 A
216 ATOM 8 C UNL 1 14.511 52.827 14.791 0.00 0.00 +0.000 A
217 ATOM 9 C UNL 1 14.645 53.879 13.893 0.00 0.00 +0.000 A
218 ATOM 10 C UNL 1 15.744 53.939 13.052 0.00 0.00 +0.000 A
219 ATOM 11 C UNL 1 16.707 52.952 13.119 0.00 0.00 +0.000 A
220 ATOM 12 C UNL 1 16.576 51.898 14.015 0.00 0.00 +0.000 A
221 ENDBRANCH 4 7
222 BRANCH 1 13
223 ATOM 13 O UNL 1 14.891 47.521 18.541 0.00 0.00 +0.000 OA
224 BRANCH 13 15
225 ATOM 14 C UNL 1 15.281 47.659 20.865 0.00 0.00 +0.000 C
226 ATOM 15 C UNL 1 14.227 47.772 19.775 0.00 0.00 +0.000 C
227 BRANCH 15 16
228 ATOM 16 C UNL 1 13.093 46.760 19.903 0.00 0.00 +0.000 C
229 ATOM 17 O UNL 1 11.971 47.114 19.492 0.00 0.00 +0.000 OA
230 ATOM 18 O UNL 1 13.363 45.645 20.392 0.00 0.00 +0.000 OA
231 ENDBRANCH 15 16
232 ENDBRANCH 13 15
233 ENDBRANCH 1 13
234 TORSDOF 4
235 BEGIN_RES THR A 315
236 REMARK 2 active torsions:
237 REMARK status: ('A' for Active; 'I' for Inactive)
238 REMARK 1 A between atoms: CA and CB
239 REMARK 2 A between atoms: CB and OG1
240 ROOT
241 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
242 ENDROOT
243 BRANCH 1 2
244 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
245 ATOM 3 CG2 THR A 315 13.627 51.712 10.426 1.00 42.73 0.042 C
246 BRANCH 2 4
247 ATOM 4 OG1 THR A 315 14.598 53.729 9.551 1.00 47.20 -0.393 OA
248 ATOM 5 HG1 THR A 315 14.719 54.044 10.320 1.00 47.20 0.210 HD
249 ENDBRANCH 2 4
250 ENDBRANCH 1 2
251 END_RES THR A 315
252 ENDMDL
253 MODEL 5
254 REMARK VINA RESULT: -6.680 3.113 4.658
255 REMARK INTER + INTRA: -9.807
256 REMARK INTER: -8.214
257 REMARK INTRA: -1.593
258 REMARK UNBOUND: -1.564
259 REMARK Name =
260 REMARK 5 active torsions:
261 REMARK status: ('A' for Active; 'I' for Inactive)
262 REMARK 1 A between atoms: C_1 and C_8
263 REMARK 2 A between atoms: C_2 and C_13
264 REMARK 3 A between atoms: C_8 and C_9
265 REMARK 4 A between atoms: C_8 and O_18
266 REMARK 5 A between atoms: C_10 and O_18
267 REMARK x y z vdW Elec q Type
268 REMARK _______ _______ _______ _____ _____ ______ ____
269 ROOT
270 ATOM 1 C UNL 1 15.750 52.139 14.404 0.00 0.00 +0.000 A
271 ATOM 2 C UNL 1 14.456 52.482 14.019 0.00 0.00 +0.000 A
272 ATOM 3 C UNL 1 14.194 53.782 13.615 0.00 0.00 +0.000 A
273 ATOM 4 C UNL 1 15.192 54.767 13.584 0.00 0.00 +0.000 A
274 ATOM 5 C UNL 1 16.482 54.391 13.979 0.00 0.00 +0.000 A
275 ATOM 6 C UNL 1 16.764 53.095 14.383 0.00 0.00 +0.000 A
276 ENDROOT
277 BRANCH 4 7
278 ATOM 7 C UNL 1 14.883 56.159 13.147 0.00 0.00 +0.000 A
279 ATOM 8 C UNL 1 15.855 57.162 13.210 0.00 0.00 +0.000 A
280 ATOM 9 C UNL 1 15.575 58.463 12.811 0.00 0.00 +0.000 A
281 ATOM 10 C UNL 1 14.312 58.791 12.346 0.00 0.00 +0.000 A
282 ATOM 11 C UNL 1 13.338 57.815 12.274 0.00 0.00 +0.000 A
283 ATOM 12 C UNL 1 13.614 56.512 12.674 0.00 0.00 +0.000 A
284 ENDBRANCH 4 7
285 BRANCH 1 13
286 ATOM 13 O UNL 1 16.045 50.855 14.806 0.00 0.00 +0.000 OA
287 BRANCH 13 15
288 ATOM 14 C UNL 1 17.071 49.661 16.566 0.00 0.00 +0.000 C
289 ATOM 15 C UNL 1 15.870 50.508 16.175 0.00 0.00 +0.000 C
290 BRANCH 15 16
291 ATOM 16 C UNL 1 14.533 49.782 16.300 0.00 0.00 +0.000 C
292 ATOM 17 O UNL 1 13.956 49.849 17.403 0.00 0.00 +0.000 OA
293 ATOM 18 O UNL 1 14.100 49.188 15.293 0.00 0.00 +0.000 OA
294 ENDBRANCH 15 16
295 ENDBRANCH 13 15
296 ENDBRANCH 1 13
297 TORSDOF 4
298 BEGIN_RES THR A 315
299 REMARK 2 active torsions:
300 REMARK status: ('A' for Active; 'I' for Inactive)
301 REMARK 1 A between atoms: CA and CB
302 REMARK 2 A between atoms: CB and OG1
303 ROOT
304 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
305 ENDROOT
306 BRANCH 1 2
307 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
308 ATOM 3 CG2 THR A 315 13.640 51.712 10.423 1.00 42.73 0.042 C
309 BRANCH 2 4
310 ATOM 4 OG1 THR A 315 14.590 53.739 9.550 1.00 47.20 -0.393 OA
311 ATOM 5 HG1 THR A 315 15.170 53.418 10.066 1.00 47.20 0.210 HD
312 ENDBRANCH 2 4
313 ENDBRANCH 1 2
314 END_RES THR A 315
315 ENDMDL
316 MODEL 6
317 REMARK VINA RESULT: -6.663 3.560 7.618
318 REMARK INTER + INTRA: -9.786
319 REMARK INTER: -8.172
320 REMARK INTRA: -1.614
321 REMARK UNBOUND: -1.564
322 REMARK Name =
323 REMARK 5 active torsions:
324 REMARK status: ('A' for Active; 'I' for Inactive)
325 REMARK 1 A between atoms: C_1 and C_8
326 REMARK 2 A between atoms: C_2 and C_13
327 REMARK 3 A between atoms: C_8 and C_9
328 REMARK 4 A between atoms: C_8 and O_18
329 REMARK 5 A between atoms: C_10 and O_18
330 REMARK x y z vdW Elec q Type
331 REMARK _______ _______ _______ _____ _____ ______ ____
332 ROOT
333 ATOM 1 C UNL 1 15.120 53.484 13.299 0.00 0.00 +0.000 A
334 ATOM 2 C UNL 1 14.427 53.540 14.506 0.00 0.00 +0.000 A
335 ATOM 3 C UNL 1 14.559 52.497 15.410 0.00 0.00 +0.000 A
336 ATOM 4 C UNL 1 15.367 51.382 15.145 0.00 0.00 +0.000 A
337 ATOM 5 C UNL 1 16.050 51.355 13.922 0.00 0.00 +0.000 A
338 ATOM 6 C UNL 1 15.933 52.390 13.008 0.00 0.00 +0.000 A
339 ENDROOT
340 BRANCH 4 7
341 ATOM 7 C UNL 1 15.491 50.272 16.134 0.00 0.00 +0.000 A
342 ATOM 8 C UNL 1 14.355 49.705 16.720 0.00 0.00 +0.000 A
343 ATOM 9 C UNL 1 14.459 48.676 17.647 0.00 0.00 +0.000 A
344 ATOM 10 C UNL 1 15.706 48.195 18.014 0.00 0.00 +0.000 A
345 ATOM 11 C UNL 1 16.840 48.740 17.446 0.00 0.00 +0.000 A
346 ATOM 12 C UNL 1 16.739 49.771 16.519 0.00 0.00 +0.000 A
347 ENDBRANCH 4 7
348 BRANCH 1 13
349 ATOM 13 O UNL 1 15.015 54.507 12.382 0.00 0.00 +0.000 OA
350 BRANCH 13 15
351 ATOM 14 C UNL 1 14.930 56.852 12.118 0.00 0.00 +0.000 C
352 ATOM 15 C UNL 1 15.789 55.685 12.579 0.00 0.00 +0.000 C
353 BRANCH 15 16
354 ATOM 16 C UNL 1 17.086 55.522 11.792 0.00 0.00 +0.000 C
355 ATOM 17 O UNL 1 18.142 55.459 12.451 0.00 0.00 +0.000 OA
356 ATOM 18 O UNL 1 17.005 55.447 10.550 0.00 0.00 +0.000 OA
357 ENDBRANCH 15 16
358 ENDBRANCH 13 15
359 ENDBRANCH 1 13
360 TORSDOF 4
361 BEGIN_RES THR A 315
362 REMARK 2 active torsions:
363 REMARK status: ('A' for Active; 'I' for Inactive)
364 REMARK 1 A between atoms: CA and CB
365 REMARK 2 A between atoms: CB and OG1
366 ROOT
367 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
368 ENDROOT
369 BRANCH 1 2
370 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
371 ATOM 3 CG2 THR A 315 13.437 51.727 10.468 1.00 42.73 0.042 C
372 BRANCH 2 4
373 ATOM 4 OG1 THR A 315 14.698 53.566 9.571 1.00 47.20 -0.393 OA
374 ATOM 5 HG1 THR A 315 14.593 54.361 9.819 1.00 47.20 0.210 HD
375 ENDBRANCH 2 4
376 ENDBRANCH 1 2
377 END_RES THR A 315
378 ENDMDL
379 MODEL 7
380 REMARK VINA RESULT: -6.646 3.361 7.397
381 REMARK INTER + INTRA: -9.765
382 REMARK INTER: -8.730
383 REMARK INTRA: -1.035
384 REMARK UNBOUND: -1.564
385 REMARK Name =
386 REMARK 5 active torsions:
387 REMARK status: ('A' for Active; 'I' for Inactive)
388 REMARK 1 A between atoms: C_1 and C_8
389 REMARK 2 A between atoms: C_2 and C_13
390 REMARK 3 A between atoms: C_8 and C_9
391 REMARK 4 A between atoms: C_8 and O_18
392 REMARK 5 A between atoms: C_10 and O_18
393 REMARK x y z vdW Elec q Type
394 REMARK _______ _______ _______ _____ _____ ______ ____
395 ROOT
396 ATOM 1 C UNL 1 15.583 53.968 12.922 0.00 0.00 +0.000 A
397 ATOM 2 C UNL 1 14.623 53.960 13.931 0.00 0.00 +0.000 A
398 ATOM 3 C UNL 1 14.588 52.898 14.822 0.00 0.00 +0.000 A
399 ATOM 4 C UNL 1 15.487 51.826 14.736 0.00 0.00 +0.000 A
400 ATOM 5 C UNL 1 16.439 51.862 13.709 0.00 0.00 +0.000 A
401 ATOM 6 C UNL 1 16.492 52.917 12.811 0.00 0.00 +0.000 A
402 ENDROOT
403 BRANCH 4 7
404 ATOM 7 C UNL 1 15.427 50.694 15.706 0.00 0.00 +0.000 A
405 ATOM 8 C UNL 1 16.597 50.094 16.180 0.00 0.00 +0.000 A
406 ATOM 9 C UNL 1 16.552 49.035 17.079 0.00 0.00 +0.000 A
407 ATOM 10 C UNL 1 15.331 48.548 17.517 0.00 0.00 +0.000 A
408 ATOM 11 C UNL 1 14.163 49.127 17.061 0.00 0.00 +0.000 A
409 ATOM 12 C UNL 1 14.205 50.186 16.161 0.00 0.00 +0.000 A
410 ENDBRANCH 4 7
411 BRANCH 1 13
412 ATOM 13 O UNL 1 15.649 55.011 12.024 0.00 0.00 +0.000 OA
413 BRANCH 13 15
414 ATOM 14 C UNL 1 17.436 55.678 13.415 0.00 0.00 +0.000 C
415 ATOM 15 C UNL 1 16.461 56.135 12.341 0.00 0.00 +0.000 C
416 BRANCH 15 16
417 ATOM 16 C UNL 1 15.536 57.264 12.784 0.00 0.00 +0.000 C
418 ATOM 17 O UNL 1 14.355 57.214 12.390 0.00 0.00 +0.000 OA
419 ATOM 18 O UNL 1 16.013 58.149 13.522 0.00 0.00 +0.000 OA
420 ENDBRANCH 15 16
421 ENDBRANCH 13 15
422 ENDBRANCH 1 13
423 TORSDOF 4
424 BEGIN_RES THR A 315
425 REMARK 2 active torsions:
426 REMARK status: ('A' for Active; 'I' for Inactive)
427 REMARK 1 A between atoms: CA and CB
428 REMARK 2 A between atoms: CB and OG1
429 ROOT
430 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
431 ENDROOT
432 BRANCH 1 2
433 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
434 ATOM 3 CG2 THR A 315 13.592 51.712 10.434 1.00 42.73 0.042 C
435 BRANCH 2 4
436 ATOM 4 OG1 THR A 315 14.618 53.699 9.554 1.00 47.20 -0.393 OA
437 ATOM 5 HG1 THR A 315 14.608 54.217 8.892 1.00 47.20 0.210 HD
438 ENDBRANCH 2 4
439 ENDBRANCH 1 2
440 END_RES THR A 315
441 ENDMDL
442 MODEL 8
443 REMARK VINA RESULT: -6.566 7.777 12.519
444 REMARK INTER + INTRA: -9.666
445 REMARK INTER: -8.075
446 REMARK INTRA: -1.591
447 REMARK UNBOUND: -1.564
448 REMARK Name =
449 REMARK 5 active torsions:
450 REMARK status: ('A' for Active; 'I' for Inactive)
451 REMARK 1 A between atoms: C_1 and C_8
452 REMARK 2 A between atoms: C_2 and C_13
453 REMARK 3 A between atoms: C_8 and C_9
454 REMARK 4 A between atoms: C_8 and O_18
455 REMARK 5 A between atoms: C_10 and O_18
456 REMARK x y z vdW Elec q Type
457 REMARK _______ _______ _______ _____ _____ ______ ____
458 ROOT
459 ATOM 1 C UNL 1 15.695 47.302 18.599 0.00 0.00 +0.000 A
460 ATOM 2 C UNL 1 16.424 47.247 17.413 0.00 0.00 +0.000 A
461 ATOM 3 C UNL 1 17.805 47.144 17.474 0.00 0.00 +0.000 A
462 ATOM 4 C UNL 1 18.494 47.099 18.695 0.00 0.00 +0.000 A
463 ATOM 5 C UNL 1 17.733 47.159 19.869 0.00 0.00 +0.000 A
464 ATOM 6 C UNL 1 16.350 47.258 19.828 0.00 0.00 +0.000 A
465 ENDROOT
466 BRANCH 4 7
467 ATOM 7 C UNL 1 19.982 46.991 18.732 0.00 0.00 +0.000 A
468 ATOM 8 C UNL 1 20.782 48.135 18.803 0.00 0.00 +0.000 A
469 ATOM 9 C UNL 1 22.168 48.046 18.832 0.00 0.00 +0.000 A
470 ATOM 10 C UNL 1 22.785 46.806 18.783 0.00 0.00 +0.000 A
471 ATOM 11 C UNL 1 22.013 45.663 18.715 0.00 0.00 +0.000 A
472 ATOM 12 C UNL 1 20.626 45.750 18.685 0.00 0.00 +0.000 A
473 ENDBRANCH 4 7
474 BRANCH 1 13
475 ATOM 13 O UNL 1 14.321 47.398 18.573 0.00 0.00 +0.000 OA
476 BRANCH 13 15
477 ATOM 14 C UNL 1 12.406 48.485 19.425 0.00 0.00 +0.000 C
478 ATOM 15 C UNL 1 13.722 48.684 18.689 0.00 0.00 +0.000 C
479 BRANCH 15 16
480 ATOM 16 C UNL 1 13.565 49.249 17.281 0.00 0.00 +0.000 C
481 ATOM 17 O UNL 1 14.306 50.202 16.969 0.00 0.00 +0.000 OA
482 ATOM 18 O UNL 1 12.724 48.715 16.532 0.00 0.00 +0.000 OA
483 ENDBRANCH 15 16
484 ENDBRANCH 13 15
485 ENDBRANCH 1 13
486 TORSDOF 4
487 BEGIN_RES THR A 315
488 REMARK 2 active torsions:
489 REMARK status: ('A' for Active; 'I' for Inactive)
490 REMARK 1 A between atoms: CA and CB
491 REMARK 2 A between atoms: CB and OG1
492 ROOT
493 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
494 ENDROOT
495 BRANCH 1 2
496 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
497 ATOM 3 CG2 THR A 315 13.568 51.713 10.440 1.00 42.73 0.042 C
498 BRANCH 2 4
499 ATOM 4 OG1 THR A 315 14.631 53.679 9.556 1.00 47.20 -0.393 OA
500 ATOM 5 HG1 THR A 315 14.438 54.491 9.650 1.00 47.20 0.210 HD
501 ENDBRANCH 2 4
502 ENDBRANCH 1 2
503 END_RES THR A 315
504 ENDMDL
505 MODEL 9
506 REMARK VINA RESULT: -6.512 5.842 9.536
507 REMARK INTER + INTRA: -9.599
508 REMARK INTER: -8.034
509 REMARK INTRA: -1.564
510 REMARK UNBOUND: -1.564
511 REMARK Name =
512 REMARK 5 active torsions:
513 REMARK status: ('A' for Active; 'I' for Inactive)
514 REMARK 1 A between atoms: C_1 and C_8
515 REMARK 2 A between atoms: C_2 and C_13
516 REMARK 3 A between atoms: C_8 and C_9
517 REMARK 4 A between atoms: C_8 and O_18
518 REMARK 5 A between atoms: C_10 and O_18
519 REMARK x y z vdW Elec q Type
520 REMARK _______ _______ _______ _____ _____ ______ ____
521 ROOT
522 ATOM 1 C UNL 1 15.749 50.967 15.559 0.00 0.00 +0.000 A
523 ATOM 2 C UNL 1 14.383 50.812 15.783 0.00 0.00 +0.000 A
524 ATOM 3 C UNL 1 13.949 49.822 16.652 0.00 0.00 +0.000 A
525 ATOM 4 C UNL 1 14.843 48.966 17.310 0.00 0.00 +0.000 A
526 ATOM 5 C UNL 1 16.210 49.146 17.063 0.00 0.00 +0.000 A
527 ATOM 6 C UNL 1 16.663 50.133 16.201 0.00 0.00 +0.000 A
528 ENDROOT
529 BRANCH 4 7
530 ATOM 7 C UNL 1 14.350 47.908 18.239 0.00 0.00 +0.000 A
531 ATOM 8 C UNL 1 13.052 47.958 18.756 0.00 0.00 +0.000 A
532 ATOM 9 C UNL 1 12.584 46.981 19.627 0.00 0.00 +0.000 A
533 ATOM 10 C UNL 1 13.410 45.935 20.004 0.00 0.00 +0.000 A
534 ATOM 11 C UNL 1 14.695 45.866 19.504 0.00 0.00 +0.000 A
535 ATOM 12 C UNL 1 15.166 46.843 18.633 0.00 0.00 +0.000 A
536 ENDBRANCH 4 7
537 BRANCH 1 13
538 ATOM 13 O UNL 1 16.214 51.944 14.707 0.00 0.00 +0.000 OA
539 BRANCH 13 15
540 ATOM 14 C UNL 1 16.652 51.842 12.389 0.00 0.00 +0.000 C
541 ATOM 15 C UNL 1 15.585 52.104 13.441 0.00 0.00 +0.000 C
542 BRANCH 15 16
543 ATOM 16 C UNL 1 14.999 53.512 13.390 0.00 0.00 +0.000 C
544 ATOM 17 O UNL 1 15.424 54.269 12.497 0.00 0.00 +0.000 OA
545 ATOM 18 O UNL 1 14.125 53.806 14.230 0.00 0.00 +0.000 OA
546 ENDBRANCH 15 16
547 ENDBRANCH 13 15
548 ENDBRANCH 1 13
549 TORSDOF 4
550 BEGIN_RES THR A 315
551 REMARK 2 active torsions:
552 REMARK status: ('A' for Active; 'I' for Inactive)
553 REMARK 1 A between atoms: CA and CB
554 REMARK 2 A between atoms: CB and OG1
555 ROOT
556 ATOM 1 CA THR A 315 13.079 52.503 8.093 1.00 45.40 0.205 C
557 ENDROOT
558 BRANCH 1 2
559 ATOM 2 CB THR A 315 13.429 52.900 9.553 1.00 45.76 0.146 C
560 ATOM 3 CG2 THR A 315 13.346 51.743 10.485 1.00 42.73 0.042 C
561 BRANCH 2 4
562 ATOM 4 OG1 THR A 315 14.737 53.484 9.584 1.00 47.20 -0.393 OA
563 ATOM 5 HG1 THR A 315 15.314 52.876 9.641 1.00 47.20 0.210 HD
564 ENDBRANCH 2 4
565 ENDBRANCH 1 2
566 END_RES THR A 315
567 ENDMDL