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Ticket #8552: 1EVE-Docking-webina_out.pdbqt

File 1EVE-Docking-webina_out.pdbqt, 28.5 KB (added by stoddards@…, 3 years ago)
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1	MODEL 1
2	REMARK VINA RESULT: -10.9 0.000 0.000
3	REMARK Name =
4	REMARK 8 active torsions:
5	REMARK status: ('A' for Active; 'I' for Inactive)
6	REMARK 1 A between atoms: _1 and _25
7	REMARK 2 A between atoms: _2 and _27
8	REMARK 3 A between atoms: _8 and _10
9	REMARK 4 A between atoms: _10 and _11
10	REMARK 5 A between atoms: _14 and _17
11	REMARK 6 A between atoms: _17 and _18
12	REMARK 7 A between atoms: _25 and _26
13	REMARK 8 A between atoms: _27 and _28
14	REMARK x y z vdW Elec q Type
15	REMARK _______ _______ _______ _____ _____ ______ ____
16	ROOT
17	ATOM 1 C UNL 1 5.298 66.094 67.062 0.00 0.00 +0.015 C
18	ENDROOT
19	BRANCH 1 7
20	ATOM 2 C UNL 1 2.157 62.379 70.228 0.00 0.00 +0.162 A
21	ATOM 3 C UNL 1 2.037 63.604 69.503 0.00 0.00 +0.061 A
22	ATOM 4 C UNL 1 3.166 64.355 69.194 0.00 0.00 +0.025 A
23	ATOM 5 C UNL 1 3.163 65.583 68.455 0.00 0.00 +0.167 C
24	ATOM 6 O UNL 1 2.147 66.126 67.933 0.00 0.00 -0.292 OA
25	ATOM 7 C UNL 1 4.640 66.039 68.414 0.00 0.00 +0.065 C
26	ATOM 8 C UNL 1 5.484 64.955 69.121 0.00 0.00 +0.047 C
27	ATOM 9 C UNL 1 4.467 63.921 69.541 0.00 0.00 -0.033 A
28	ATOM 10 C UNL 1 4.604 62.671 70.271 0.00 0.00 +0.053 A
29	ATOM 11 C UNL 1 3.431 61.936 70.594 0.00 0.00 +0.162 A
30	BRANCH 2 12
31	ATOM 12 O UNL 1 1.022 61.699 70.567 0.00 0.00 -0.491 OA
32	ATOM 13 C UNL 1 -0.249 62.385 71.022 0.00 0.00 +0.277 C
33	ENDBRANCH 2 12
34	BRANCH 11 14
35	ATOM 14 O UNL 1 3.790 60.923 71.346 0.00 0.00 -0.491 OA
36	ATOM 15 C UNL 1 4.968 60.875 72.115 0.00 0.00 +0.277 C
37	ENDBRANCH 11 14
38	ENDBRANCH 1 7
39	BRANCH 1 16
40	ATOM 16 C UNL 1 4.527 66.543 65.891 0.00 0.00 -0.000 C
41	ATOM 17 C UNL 1 4.876 65.776 64.570 0.00 0.00 +0.054 C
42	ATOM 18 C UNL 1 4.157 66.321 63.302 0.00 0.00 +0.132 C
43	ATOM 19 N UNL 1 4.337 67.817 63.244 0.00 0.00 +0.239 N
44	ATOM 20 H UNL 1 5.284 68.197 63.289 0.00 0.00 +0.204 HD
45	ATOM 21 C UNL 1 3.875 68.523 64.486 0.00 0.00 +0.132 C
46	ATOM 22 C UNL 1 4.603 68.055 65.715 0.00 0.00 +0.054 C
47	BRANCH 19 23
48	ATOM 23 C UNL 1 3.766 68.120 61.875 0.00 0.00 +0.167 C
49	BRANCH 23 24
50	ATOM 24 C UNL 1 2.273 68.397 61.847 0.00 0.00 -0.003 A
51	ATOM 25 C UNL 1 1.410 67.981 62.904 0.00 0.00 +0.009 A
52	ATOM 26 C UNL 1 0.051 68.427 62.897 0.00 0.00 +0.000 A
53	ATOM 27 C UNL 1 -0.461 69.207 61.810 0.00 0.00 +0.000 A
54	ATOM 28 C UNL 1 0.371 69.560 60.744 0.00 0.00 +0.000 A
55	ATOM 29 C UNL 1 1.746 69.145 60.748 0.00 0.00 +0.009 A
56	ENDBRANCH 23 24
57	ENDBRANCH 19 23
58	ENDBRANCH 1 16
59	TORSDOF 6
60	ENDMDL
61	MODEL 2
62	REMARK VINA RESULT: -10.0 3.106 7.228
63	REMARK Name =
64	REMARK 8 active torsions:
65	REMARK status: ('A' for Active; 'I' for Inactive)
66	REMARK 1 A between atoms: _1 and _25
67	REMARK 2 A between atoms: _2 and _27
68	REMARK 3 A between atoms: _8 and _10
69	REMARK 4 A between atoms: _10 and _11
70	REMARK 5 A between atoms: _14 and _17
71	REMARK 6 A between atoms: _17 and _18
72	REMARK 7 A between atoms: _25 and _26
73	REMARK 8 A between atoms: _27 and _28
74	REMARK x y z vdW Elec q Type
75	REMARK _______ _______ _______ _____ _____ ______ ____
76	ROOT
77	ATOM 1 C UNL 1 5.366 67.619 64.670 0.00 0.00 +0.015 C
78	ENDROOT
79	BRANCH 1 7
80	ATOM 2 C UNL 1 -0.416 67.912 65.099 0.00 0.00 +0.162 A
81	ATOM 3 C UNL 1 0.648 68.151 64.175 0.00 0.00 +0.061 A
82	ATOM 4 C UNL 1 1.954 68.305 64.625 0.00 0.00 +0.025 A
83	ATOM 5 C UNL 1 3.095 68.527 63.787 0.00 0.00 +0.167 C
84	ATOM 6 O UNL 1 3.085 68.558 62.523 0.00 0.00 -0.292 OA
85	ATOM 7 C UNL 1 4.292 68.670 64.756 0.00 0.00 +0.065 C
86	ATOM 8 C UNL 1 3.762 68.449 66.190 0.00 0.00 +0.047 C
87	ATOM 9 C UNL 1 2.288 68.189 65.996 0.00 0.00 -0.033 A
88	ATOM 10 C UNL 1 1.216 67.936 66.946 0.00 0.00 +0.053 A
89	ATOM 11 C UNL 1 -0.112 67.806 66.459 0.00 0.00 +0.162 A
90	BRANCH 2 12
91	ATOM 12 O UNL 1 -1.694 67.826 64.626 0.00 0.00 -0.491 OA
92	ATOM 13 C UNL 1 -2.846 68.623 65.203 0.00 0.00 +0.277 C
93	ENDBRANCH 2 12
94	BRANCH 11 14
95	ATOM 14 O UNL 1 -0.909 67.704 67.497 0.00 0.00 -0.491 OA
96	ATOM 15 C UNL 1 -1.522 66.510 67.920 0.00 0.00 +0.277 C
97	ENDBRANCH 11 14
98	ENDBRANCH 1 7
99	BRANCH 1 16
100	ATOM 16 C UNL 1 5.228 66.368 65.432 0.00 0.00 -0.000 C
101	ATOM 17 C UNL 1 4.025 65.474 64.971 0.00 0.00 +0.054 C
102	ATOM 18 C UNL 1 3.794 64.208 65.846 0.00 0.00 +0.132 C
103	ATOM 19 N UNL 1 3.773 64.615 67.298 0.00 0.00 +0.239 N
104	ATOM 20 H UNL 1 3.130 65.352 67.588 0.00 0.00 +0.204 HD
105	ATOM 21 C UNL 1 5.003 65.364 67.726 0.00 0.00 +0.132 C
106	ATOM 22 C UNL 1 5.210 66.625 66.934 0.00 0.00 +0.054 C
107	BRANCH 19 23
108	ATOM 23 C UNL 1 3.339 63.320 67.951 0.00 0.00 +0.167 C
109	BRANCH 23 24
110	ATOM 24 C UNL 1 2.270 63.464 69.020 0.00 0.00 -0.003 A
111	ATOM 25 C UNL 1 1.817 64.743 69.465 0.00 0.00 +0.009 A
112	ATOM 26 C UNL 1 0.689 64.804 70.342 0.00 0.00 +0.000 A
113	ATOM 27 C UNL 1 0.074 63.607 70.833 0.00 0.00 +0.000 A
114	ATOM 28 C UNL 1 0.560 62.356 70.445 0.00 0.00 +0.000 A
115	ATOM 29 C UNL 1 1.675 62.274 69.543 0.00 0.00 +0.009 A
116	ENDBRANCH 23 24
117	ENDBRANCH 19 23
118	ENDBRANCH 1 16
119	TORSDOF 6
120	ENDMDL
121	MODEL 3
122	REMARK VINA RESULT: -9.6 3.472 8.650
123	REMARK Name =
124	REMARK 8 active torsions:
125	REMARK status: ('A' for Active; 'I' for Inactive)
126	REMARK 1 A between atoms: _1 and _25
127	REMARK 2 A between atoms: _2 and _27
128	REMARK 3 A between atoms: _8 and _10
129	REMARK 4 A between atoms: _10 and _11
130	REMARK 5 A between atoms: _14 and _17
131	REMARK 6 A between atoms: _17 and _18
132	REMARK 7 A between atoms: _25 and _26
133	REMARK 8 A between atoms: _27 and _28
134	REMARK x y z vdW Elec q Type
135	REMARK _______ _______ _______ _____ _____ ______ ____
136	ROOT
137	ATOM 1 C UNL 1 4.701 65.882 65.494 0.00 0.00 +0.015 C
138	ENDROOT
139	BRANCH 1 7
140	ATOM 2 C UNL 1 0.405 68.811 62.912 0.00 0.00 +0.162 A
141	ATOM 3 C UNL 1 1.830 68.772 63.004 0.00 0.00 +0.061 A
142	ATOM 4 C UNL 1 2.453 68.121 64.063 0.00 0.00 +0.025 A
143	ATOM 5 C UNL 1 3.870 68.004 64.241 0.00 0.00 +0.167 C
144	ATOM 6 O UNL 1 4.750 68.422 63.435 0.00 0.00 -0.292 OA
145	ATOM 7 C UNL 1 4.052 67.238 65.573 0.00 0.00 +0.065 C
146	ATOM 8 C UNL 1 2.647 66.875 66.100 0.00 0.00 +0.047 C
147	ATOM 9 C UNL 1 1.712 67.442 65.059 0.00 0.00 -0.033 A
148	ATOM 10 C UNL 1 0.260 67.466 64.972 0.00 0.00 +0.053 A
149	ATOM 11 C UNL 1 -0.349 68.158 63.891 0.00 0.00 +0.162 A
150	BRANCH 2 12
151	ATOM 12 O UNL 1 -0.172 69.510 61.890 0.00 0.00 -0.491 OA
152	ATOM 13 C UNL 1 0.424 69.589 60.501 0.00 0.00 +0.277 C
153	ENDBRANCH 2 12
154	BRANCH 11 14
155	ATOM 14 O UNL 1 -1.646 68.143 64.089 0.00 0.00 -0.491 OA
156	ATOM 15 C UNL 1 -2.268 68.368 65.331 0.00 0.00 +0.277 C
157	ENDBRANCH 11 14
158	ENDBRANCH 1 7
159	BRANCH 1 16
160	ATOM 16 C UNL 1 4.793 65.045 66.700 0.00 0.00 -0.000 C
161	ATOM 17 C UNL 1 3.682 63.943 66.793 0.00 0.00 +0.054 C
162	ATOM 18 C UNL 1 3.694 63.130 68.121 0.00 0.00 +0.132 C
163	ATOM 19 N UNL 1 3.745 64.091 69.282 0.00 0.00 +0.239 N
164	ATOM 20 H UNL 1 3.039 64.826 69.338 0.00 0.00 +0.204 HD
165	ATOM 21 C UNL 1 4.899 65.050 69.212 0.00 0.00 +0.132 C
166	ATOM 22 C UNL 1 4.871 65.891 67.966 0.00 0.00 +0.054 C
167	BRANCH 19 23
168	ATOM 23 C UNL 1 3.542 63.145 70.445 0.00 0.00 +0.167 C
169	BRANCH 23 24
170	ATOM 24 C UNL 1 2.103 62.722 70.687 0.00 0.00 -0.003 A
171	ATOM 25 C UNL 1 1.757 61.376 71.014 0.00 0.00 +0.009 A
172	ATOM 26 C UNL 1 0.411 61.088 71.401 0.00 0.00 +0.000 A
173	ATOM 27 C UNL 1 -0.594 62.109 71.382 0.00 0.00 +0.000 A
174	ATOM 28 C UNL 1 -0.266 63.413 71.001 0.00 0.00 +0.000 A
175	ATOM 29 C UNL 1 1.087 63.728 70.636 0.00 0.00 +0.009 A
176	ENDBRANCH 23 24
177	ENDBRANCH 19 23
178	ENDBRANCH 1 16
179	TORSDOF 6
180	ENDMDL
181	MODEL 4
182	REMARK VINA RESULT: -9.4 1.982 2.861
183	REMARK Name =
184	REMARK 8 active torsions:
185	REMARK status: ('A' for Active; 'I' for Inactive)
186	REMARK 1 A between atoms: _1 and _25
187	REMARK 2 A between atoms: _2 and _27
188	REMARK 3 A between atoms: _8 and _10
189	REMARK 4 A between atoms: _10 and _11
190	REMARK 5 A between atoms: _14 and _17
191	REMARK 6 A between atoms: _17 and _18
192	REMARK 7 A between atoms: _25 and _26
193	REMARK 8 A between atoms: _27 and _28
194	REMARK x y z vdW Elec q Type
195	REMARK _______ _______ _______ _____ _____ ______ ____
196	ROOT
197	ATOM 1 C UNL 1 5.416 66.187 66.818 0.00 0.00 +0.015 C
198	ENDROOT
199	BRANCH 1 7
200	ATOM 2 C UNL 1 2.273 63.017 70.529 0.00 0.00 +0.162 A
201	ATOM 3 C UNL 1 2.265 64.276 69.853 0.00 0.00 +0.061 A
202	ATOM 4 C UNL 1 3.439 64.802 69.326 0.00 0.00 +0.025 A
203	ATOM 5 C UNL 1 3.541 66.042 68.613 0.00 0.00 +0.167 C
204	ATOM 6 O UNL 1 2.575 66.801 68.315 0.00 0.00 -0.292 OA
205	ATOM 7 C UNL 1 5.043 66.197 68.276 0.00 0.00 +0.065 C
206	ATOM 8 C UNL 1 5.770 64.933 68.787 0.00 0.00 +0.047 C
207	ATOM 9 C UNL 1 4.667 64.102 69.397 0.00 0.00 -0.033 A
208	ATOM 10 C UNL 1 4.687 62.815 70.073 0.00 0.00 +0.053 A
209	ATOM 11 C UNL 1 3.476 62.313 70.623 0.00 0.00 +0.162 A
210	BRANCH 2 12
211	ATOM 12 O UNL 1 1.113 62.560 71.086 0.00 0.00 -0.491 OA
212	ATOM 13 C UNL 1 0.004 63.477 71.558 0.00 0.00 +0.277 C
213	ENDBRANCH 2 12
214	BRANCH 11 14
215	ATOM 14 O UNL 1 3.762 61.212 71.277 0.00 0.00 -0.491 OA
216	ATOM 15 C UNL 1 5.043 60.875 71.755 0.00 0.00 +0.277 C
217	ENDBRANCH 11 14
218	ENDBRANCH 1 7
219	BRANCH 1 16
220	ATOM 16 C UNL 1 4.430 66.603 65.808 0.00 0.00 -0.000 C
221	ATOM 17 C UNL 1 3.788 68.005 66.089 0.00 0.00 +0.054 C
222	ATOM 18 C UNL 1 2.657 68.403 65.096 0.00 0.00 +0.132 C
223	ATOM 19 N UNL 1 1.680 67.259 64.985 0.00 0.00 +0.239 N
224	ATOM 20 H UNL 1 1.268 66.885 65.840 0.00 0.00 +0.204 HD
225	ATOM 21 C UNL 1 2.324 65.960 64.594 0.00 0.00 +0.132 C
226	ATOM 22 C UNL 1 3.377 65.525 65.575 0.00 0.00 +0.054 C
227	BRANCH 19 23
228	ATOM 23 C UNL 1 0.581 67.902 64.166 0.00 0.00 +0.167 C
229	BRANCH 23 24
230	ATOM 24 C UNL 1 -0.753 68.044 64.879 0.00 0.00 -0.003 A
231	ATOM 25 C UNL 1 -1.887 68.636 64.245 0.00 0.00 +0.009 A
232	ATOM 26 C UNL 1 -3.153 68.578 64.909 0.00 0.00 +0.000 A
233	ATOM 27 C UNL 1 -3.269 68.012 66.221 0.00 0.00 +0.000 A
234	ATOM 28 C UNL 1 -2.144 67.491 66.865 0.00 0.00 +0.000 A
235	ATOM 29 C UNL 1 -0.870 67.515 66.202 0.00 0.00 +0.009 A
236	ENDBRANCH 23 24
237	ENDBRANCH 19 23
238	ENDBRANCH 1 16
239	TORSDOF 6
240	ENDMDL
241	MODEL 5
242	REMARK VINA RESULT: -9.4 2.038 3.063
243	REMARK Name =
244	REMARK 8 active torsions:
245	REMARK status: ('A' for Active; 'I' for Inactive)
246	REMARK 1 A between atoms: _1 and _25
247	REMARK 2 A between atoms: _2 and _27
248	REMARK 3 A between atoms: _8 and _10
249	REMARK 4 A between atoms: _10 and _11
250	REMARK 5 A between atoms: _14 and _17
251	REMARK 6 A between atoms: _17 and _18
252	REMARK 7 A between atoms: _25 and _26
253	REMARK 8 A between atoms: _27 and _28
254	REMARK x y z vdW Elec q Type
255	REMARK _______ _______ _______ _____ _____ ______ ____
256	ROOT
257	ATOM 1 C UNL 1 5.573 65.738 67.238 0.00 0.00 +0.015 C
258	ENDROOT
259	BRANCH 1 7
260	ATOM 2 C UNL 1 0.029 66.100 68.920 0.00 0.00 +0.162 A
261	ATOM 3 C UNL 1 1.032 66.838 68.219 0.00 0.00 +0.061 A
262	ATOM 4 C UNL 1 2.377 66.523 68.373 0.00 0.00 +0.025 A
263	ATOM 5 C UNL 1 3.460 67.181 67.703 0.00 0.00 +0.167 C
264	ATOM 6 O UNL 1 3.344 68.097 66.840 0.00 0.00 -0.292 OA
265	ATOM 7 C UNL 1 4.743 66.500 68.236 0.00 0.00 +0.065 C
266	ATOM 8 C UNL 1 4.310 65.373 69.199 0.00 0.00 +0.047 C
267	ATOM 9 C UNL 1 2.802 65.446 69.186 0.00 0.00 -0.033 A
268	ATOM 10 C UNL 1 1.790 64.681 69.898 0.00 0.00 +0.053 A
269	ATOM 11 C UNL 1 0.425 65.040 69.740 0.00 0.00 +0.162 A
270	BRANCH 2 12
271	ATOM 12 O UNL 1 -1.278 66.476 68.791 0.00 0.00 -0.491 OA
272	ATOM 13 C UNL 1 -1.907 66.842 67.463 0.00 0.00 +0.277 C
273	ENDBRANCH 2 12
274	BRANCH 11 14
275	ATOM 14 O UNL 1 -0.280 64.297 70.560 0.00 0.00 -0.491 OA
276	ATOM 15 C UNL 1 0.261 63.517 71.599 0.00 0.00 +0.277 C
277	ENDBRANCH 11 14
278	ENDBRANCH 1 7
279	BRANCH 1 16
280	ATOM 16 C UNL 1 5.363 65.953 65.797 0.00 0.00 -0.000 C
281	ATOM 17 C UNL 1 5.498 67.450 65.353 0.00 0.00 +0.054 C
282	ATOM 18 C UNL 1 5.160 67.708 63.856 0.00 0.00 +0.132 C
283	ATOM 19 N UNL 1 3.837 67.059 63.535 0.00 0.00 +0.239 N
284	ATOM 20 H UNL 1 3.028 67.290 64.112 0.00 0.00 +0.204 HD
285	ATOM 21 C UNL 1 3.795 65.594 63.865 0.00 0.00 +0.132 C
286	ATOM 22 C UNL 1 4.057 65.328 65.321 0.00 0.00 +0.054 C
287	BRANCH 19 23
288	ATOM 23 C UNL 1 3.592 67.587 62.137 0.00 0.00 +0.167 C
289	BRANCH 23 24
290	ATOM 24 C UNL 1 2.265 68.298 61.942 0.00 0.00 -0.003 A
291	ATOM 25 C UNL 1 1.965 69.020 60.747 0.00 0.00 +0.009 A
292	ATOM 26 C UNL 1 0.637 69.515 60.558 0.00 0.00 +0.000 A
293	ATOM 27 C UNL 1 -0.356 69.364 61.581 0.00 0.00 +0.000 A
294	ATOM 28 C UNL 1 -0.041 68.712 62.776 0.00 0.00 +0.000 A
295	ATOM 29 C UNL 1 1.280 68.184 62.972 0.00 0.00 +0.009 A
296	ENDBRANCH 23 24
297	ENDBRANCH 19 23
298	ENDBRANCH 1 16
299	TORSDOF 6
300	ENDMDL
301	MODEL 6
302	REMARK VINA RESULT: -9.1 3.082 7.420
303	REMARK Name =
304	REMARK 8 active torsions:
305	REMARK status: ('A' for Active; 'I' for Inactive)
306	REMARK 1 A between atoms: _1 and _25
307	REMARK 2 A between atoms: _2 and _27
308	REMARK 3 A between atoms: _8 and _10
309	REMARK 4 A between atoms: _10 and _11
310	REMARK 5 A between atoms: _14 and _17
311	REMARK 6 A between atoms: _17 and _18
312	REMARK 7 A between atoms: _25 and _26
313	REMARK 8 A between atoms: _27 and _28
314	REMARK x y z vdW Elec q Type
315	REMARK _______ _______ _______ _____ _____ ______ ____
316	ROOT
317	ATOM 1 C UNL 1 4.689 66.975 63.566 0.00 0.00 +0.015 C
318	ENDROOT
319	BRANCH 1 7
320	ATOM 2 C UNL 1 -0.938 68.119 64.421 0.00 0.00 +0.162 A
321	ATOM 3 C UNL 1 0.076 68.193 63.416 0.00 0.00 +0.061 A
322	ATOM 4 C UNL 1 1.421 68.156 63.765 0.00 0.00 +0.025 A
323	ATOM 5 C UNL 1 2.515 68.202 62.840 0.00 0.00 +0.167 C
324	ATOM 6 O UNL 1 2.413 68.226 61.580 0.00 0.00 -0.292 OA
325	ATOM 7 C UNL 1 3.791 68.173 63.715 0.00 0.00 +0.065 C
326	ATOM 8 C UNL 1 3.345 68.041 65.188 0.00 0.00 +0.047 C
327	ATOM 9 C UNL 1 1.838 68.000 65.108 0.00 0.00 -0.033 A
328	ATOM 10 C UNL 1 0.816 67.913 66.140 0.00 0.00 +0.053 A
329	ATOM 11 C UNL 1 -0.550 67.977 65.756 0.00 0.00 +0.162 A
330	BRANCH 2 12
331	ATOM 12 O UNL 1 -2.247 68.219 64.046 0.00 0.00 -0.491 OA
332	ATOM 13 C UNL 1 -3.371 68.485 65.026 0.00 0.00 +0.277 C
333	ENDBRANCH 2 12
334	BRANCH 11 14
335	ATOM 14 O UNL 1 -1.271 68.000 66.852 0.00 0.00 -0.491 OA
336	ATOM 15 C UNL 1 -1.128 67.097 67.922 0.00 0.00 +0.277 C
337	ENDBRANCH 11 14
338	ENDBRANCH 1 7
339	BRANCH 1 16
340	ATOM 16 C UNL 1 4.891 66.066 64.706 0.00 0.00 -0.000 C
341	ATOM 17 C UNL 1 3.687 65.095 64.963 0.00 0.00 +0.054 C
342	ATOM 18 C UNL 1 3.835 64.213 66.237 0.00 0.00 +0.132 C
343	ATOM 19 N UNL 1 4.208 65.096 67.401 0.00 0.00 +0.239 N
344	ATOM 20 H UNL 1 3.619 65.902 67.611 0.00 0.00 +0.204 HD
345	ATOM 21 C UNL 1 5.440 65.919 67.155 0.00 0.00 +0.132 C
346	ATOM 22 C UNL 1 5.294 66.826 65.965 0.00 0.00 +0.054 C
347	BRANCH 19 23
348	ATOM 23 C UNL 1 4.100 64.114 68.549 0.00 0.00 +0.167 C
349	BRANCH 23 24
350	ATOM 24 C UNL 1 2.694 63.897 69.080 0.00 0.00 -0.003 A
351	ATOM 25 C UNL 1 2.126 62.593 69.198 0.00 0.00 +0.009 A
352	ATOM 26 C UNL 1 0.870 62.449 69.868 0.00 0.00 +0.000 A
353	ATOM 27 C UNL 1 0.153 63.597 70.339 0.00 0.00 +0.000 A
354	ATOM 28 C UNL 1 0.682 64.878 70.165 0.00 0.00 +0.000 A
355	ATOM 29 C UNL 1 1.955 65.040 69.520 0.00 0.00 +0.009 A
356	ENDBRANCH 23 24
357	ENDBRANCH 19 23
358	ENDBRANCH 1 16
359	TORSDOF 6
360	ENDMDL
361	MODEL 7
362	REMARK VINA RESULT: -8.8 3.273 8.371
363	REMARK Name =
364	REMARK 8 active torsions:
365	REMARK status: ('A' for Active; 'I' for Inactive)
366	REMARK 1 A between atoms: _1 and _25
367	REMARK 2 A between atoms: _2 and _27
368	REMARK 3 A between atoms: _8 and _10
369	REMARK 4 A between atoms: _10 and _11
370	REMARK 5 A between atoms: _14 and _17
371	REMARK 6 A between atoms: _17 and _18
372	REMARK 7 A between atoms: _25 and _26
373	REMARK 8 A between atoms: _27 and _28
374	REMARK x y z vdW Elec q Type
375	REMARK _______ _______ _______ _____ _____ ______ ____
376	ROOT
377	ATOM 1 C UNL 1 5.914 67.616 64.712 0.00 0.00 +0.015 C
378	ENDROOT
379	BRANCH 1 7
380	ATOM 2 C UNL 1 0.542 68.472 62.685 0.00 0.00 +0.162 A
381	ATOM 3 C UNL 1 1.911 68.717 62.356 0.00 0.00 +0.061 A
382	ATOM 4 C UNL 1 2.894 68.667 63.338 0.00 0.00 +0.025 A
383	ATOM 5 C UNL 1 4.294 68.875 63.114 0.00 0.00 +0.167 C
384	ATOM 6 O UNL 1 4.839 69.076 61.991 0.00 0.00 -0.292 OA
385	ATOM 7 C UNL 1 4.952 68.756 64.509 0.00 0.00 +0.065 C
386	ATOM 8 C UNL 1 3.841 68.403 65.522 0.00 0.00 +0.047 C
387	ATOM 9 C UNL 1 2.591 68.333 64.679 0.00 0.00 -0.033 A
388	ATOM 10 C UNL 1 1.203 68.072 65.026 0.00 0.00 +0.053 A
389	ATOM 11 C UNL 1 0.216 68.153 64.006 0.00 0.00 +0.162 A
390	BRANCH 2 12
391	ATOM 12 O UNL 1 -0.404 68.590 61.707 0.00 0.00 -0.491 OA
392	ATOM 13 C UNL 1 -0.241 69.493 60.502 0.00 0.00 +0.277 C
393	ENDBRANCH 2 12
394	BRANCH 11 14
395	ATOM 14 O UNL 1 -0.957 67.999 64.574 0.00 0.00 -0.491 OA
396	ATOM 15 C UNL 1 -1.154 67.563 65.897 0.00 0.00 +0.277 C
397	ENDBRANCH 11 14
398	ENDBRANCH 1 7
399	BRANCH 1 16
400	ATOM 16 C UNL 1 5.505 66.448 65.508 0.00 0.00 -0.000 C
401	ATOM 17 C UNL 1 4.400 65.570 64.824 0.00 0.00 +0.054 C
402	ATOM 18 C UNL 1 3.873 64.401 65.706 0.00 0.00 +0.132 C
403	ATOM 19 N UNL 1 3.514 64.940 67.068 0.00 0.00 +0.239 N
404	ATOM 20 H UNL 1 2.870 65.729 67.126 0.00 0.00 +0.204 HD
405	ATOM 21 C UNL 1 4.644 65.669 67.738 0.00 0.00 +0.132 C
406	ATOM 22 C UNL 1 5.127 66.842 66.931 0.00 0.00 +0.054 C
407	BRANCH 19 23
408	ATOM 23 C UNL 1 2.845 63.731 67.686 0.00 0.00 +0.167 C
409	BRANCH 23 24
410	ATOM 24 C UNL 1 3.677 62.994 68.721 0.00 0.00 -0.003 A
411	ATOM 25 C UNL 1 4.702 63.648 69.469 0.00 0.00 +0.009 A
412	ATOM 26 C UNL 1 5.323 62.942 70.547 0.00 0.00 +0.000 A
413	ATOM 27 C UNL 1 4.985 61.577 70.822 0.00 0.00 +0.000 A
414	ATOM 28 C UNL 1 4.026 60.919 70.047 0.00 0.00 +0.000 A
415	ATOM 29 C UNL 1 3.372 61.621 68.978 0.00 0.00 +0.009 A
416	ENDBRANCH 23 24
417	ENDBRANCH 19 23
418	ENDBRANCH 1 16
419	TORSDOF 6
420	ENDMDL
421	MODEL 8
422	REMARK VINA RESULT: -8.7 3.897 8.801
423	REMARK Name =
424	REMARK 8 active torsions:
425	REMARK status: ('A' for Active; 'I' for Inactive)
426	REMARK 1 A between atoms: _1 and _25
427	REMARK 2 A between atoms: _2 and _27
428	REMARK 3 A between atoms: _8 and _10
429	REMARK 4 A between atoms: _10 and _11
430	REMARK 5 A between atoms: _14 and _17
431	REMARK 6 A between atoms: _17 and _18
432	REMARK 7 A between atoms: _25 and _26
433	REMARK 8 A between atoms: _27 and _28
434	REMARK x y z vdW Elec q Type
435	REMARK _______ _______ _______ _____ _____ ______ ____
436	ROOT
437	ATOM 1 C UNL 1 0.454 67.626 68.188 0.00 0.00 +0.015 C
438	ENDROOT
439	BRANCH 1 7
440	ATOM 2 C UNL 1 4.534 67.664 64.058 0.00 0.00 +0.162 A
441	ATOM 3 C UNL 1 3.929 68.512 65.037 0.00 0.00 +0.061 A
442	ATOM 4 C UNL 1 2.691 68.191 65.582 0.00 0.00 +0.025 A
443	ATOM 5 C UNL 1 2.006 68.957 66.581 0.00 0.00 +0.167 C
444	ATOM 6 O UNL 1 2.453 69.996 67.148 0.00 0.00 -0.292 OA
445	ATOM 7 C UNL 1 0.670 68.215 66.820 0.00 0.00 +0.065 C
446	ATOM 8 C UNL 1 0.676 66.946 65.938 0.00 0.00 +0.047 C
447	ATOM 9 C UNL 1 2.006 67.005 65.228 0.00 0.00 -0.033 A
448	ATOM 10 C UNL 1 2.615 66.128 64.240 0.00 0.00 +0.053 A
449	ATOM 11 C UNL 1 3.870 66.493 63.683 0.00 0.00 +0.162 A
450	BRANCH 2 12
451	ATOM 12 O UNL 1 5.722 68.042 63.500 0.00 0.00 -0.491 OA
452	ATOM 13 C UNL 1 5.830 69.091 62.414 0.00 0.00 +0.277 C
453	ENDBRANCH 2 12
454	BRANCH 11 14
455	ATOM 14 O UNL 1 4.156 65.624 62.742 0.00 0.00 -0.491 OA
456	ATOM 15 C UNL 1 4.686 64.341 62.973 0.00 0.00 +0.277 C
457	ENDBRANCH 11 14
458	ENDBRANCH 1 7
459	BRANCH 1 16
460	ATOM 16 C UNL 1 0.739 66.202 68.425 0.00 0.00 -0.000 C
461	ATOM 17 C UNL 1 -0.420 65.436 69.151 0.00 0.00 +0.054 C
462	ATOM 18 C UNL 1 -0.084 63.961 69.516 0.00 0.00 +0.132 C
463	ATOM 19 N UNL 1 1.251 63.922 70.217 0.00 0.00 +0.239 N
464	ATOM 20 H UNL 1 1.388 64.516 71.036 0.00 0.00 +0.204 HD
465	ATOM 21 C UNL 1 2.358 64.561 69.429 0.00 0.00 +0.132 C
466	ATOM 22 C UNL 1 2.082 66.006 69.120 0.00 0.00 +0.054 C
467	BRANCH 19 23
468	ATOM 23 C UNL 1 1.297 62.477 70.663 0.00 0.00 +0.167 C
469	BRANCH 23 24
470	ATOM 24 C UNL 1 2.671 61.831 70.612 0.00 0.00 -0.003 A
471	ATOM 25 C UNL 1 3.295 61.483 69.376 0.00 0.00 +0.009 A
472	ATOM 26 C UNL 1 4.656 61.044 69.394 0.00 0.00 +0.000 A
473	ATOM 27 C UNL 1 5.358 60.875 70.632 0.00 0.00 +0.000 A
474	ATOM 28 C UNL 1 4.723 61.157 71.844 0.00 0.00 +0.000 A
475	ATOM 29 C UNL 1 3.366 61.626 71.845 0.00 0.00 +0.009 A
476	ENDBRANCH 23 24
477	ENDBRANCH 19 23
478	ENDBRANCH 1 16
479	TORSDOF 6
480	ENDMDL
481	MODEL 9
482	REMARK VINA RESULT: -8.7 2.649 5.327
483	REMARK Name =
484	REMARK 8 active torsions:
485	REMARK status: ('A' for Active; 'I' for Inactive)
486	REMARK 1 A between atoms: _1 and _25
487	REMARK 2 A between atoms: _2 and _27
488	REMARK 3 A between atoms: _8 and _10
489	REMARK 4 A between atoms: _10 and _11
490	REMARK 5 A between atoms: _14 and _17
491	REMARK 6 A between atoms: _17 and _18
492	REMARK 7 A between atoms: _25 and _26
493	REMARK 8 A between atoms: _27 and _28
494	REMARK x y z vdW Elec q Type
495	REMARK _______ _______ _______ _____ _____ ______ ____
496	ROOT
497	ATOM 1 C UNL 1 3.326 66.756 69.132 0.00 0.00 +0.015 C
498	ENDROOT
499	BRANCH 1 7
500	ATOM 2 C UNL 1 4.185 64.198 63.992 0.00 0.00 +0.162 A
501	ATOM 3 C UNL 1 3.925 63.888 65.363 0.00 0.00 +0.061 A
502	ATOM 4 C UNL 1 4.166 64.829 66.358 0.00 0.00 +0.025 A
503	ATOM 5 C UNL 1 3.921 64.631 67.756 0.00 0.00 +0.167 C
504	ATOM 6 O UNL 1 3.402 63.601 68.275 0.00 0.00 -0.292 OA
505	ATOM 7 C UNL 1 4.384 65.939 68.440 0.00 0.00 +0.065 C
506	ATOM 8 C UNL 1 4.844 66.910 67.331 0.00 0.00 +0.047 C
507	ATOM 9 C UNL 1 4.631 66.130 66.056 0.00 0.00 -0.033 A
508	ATOM 10 C UNL 1 4.891 66.462 64.664 0.00 0.00 +0.053 A
509	ATOM 11 C UNL 1 4.658 65.473 63.670 0.00 0.00 +0.162 A
510	BRANCH 2 12
511	ATOM 12 O UNL 1 3.994 63.229 63.049 0.00 0.00 -0.491 OA
512	ATOM 13 C UNL 1 5.134 62.525 62.343 0.00 0.00 +0.277 C
513	ENDBRANCH 2 12
514	BRANCH 11 14
515	ATOM 14 O UNL 1 5.072 65.956 62.523 0.00 0.00 -0.491 OA
516	ATOM 15 C UNL 1 5.078 67.322 62.185 0.00 0.00 +0.277 C
517	ENDBRANCH 11 14
518	ENDBRANCH 1 7
519	BRANCH 1 16
520	ATOM 16 C UNL 1 2.260 67.392 68.342 0.00 0.00 -0.000 C
521	ATOM 17 C UNL 1 1.300 66.372 67.637 0.00 0.00 +0.054 C
522	ATOM 18 C UNL 1 0.244 67.028 66.701 0.00 0.00 +0.132 C
523	ATOM 19 N UNL 1 0.941 67.997 65.780 0.00 0.00 +0.239 N
524	ATOM 20 H UNL 1 1.728 67.661 65.224 0.00 0.00 +0.204 HD
525	ATOM 21 C UNL 1 1.752 69.032 66.506 0.00 0.00 +0.132 C
526	ATOM 22 C UNL 1 2.822 68.420 67.368 0.00 0.00 +0.054 C
527	BRANCH 19 23
528	ATOM 23 C UNL 1 -0.188 68.360 64.840 0.00 0.00 +0.167 C
529	BRANCH 23 24
530	ATOM 24 C UNL 1 0.220 68.560 63.391 0.00 0.00 -0.003 A
531	ATOM 25 C UNL 1 -0.688 69.070 62.415 0.00 0.00 +0.009 A
532	ATOM 26 C UNL 1 -0.188 69.397 61.115 0.00 0.00 +0.000 A
533	ATOM 27 C UNL 1 1.179 69.143 60.769 0.00 0.00 +0.000 A
534	ATOM 28 C UNL 1 2.051 68.585 61.707 0.00 0.00 +0.000 A
535	ATOM 29 C UNL 1 1.573 68.275 63.026 0.00 0.00 +0.009 A
536	ENDBRANCH 23 24
537	ENDBRANCH 19 23
538	ENDBRANCH 1 16
539	TORSDOF 6
540	ENDMDL

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