-
Notifications
You must be signed in to change notification settings - Fork 0
/
1iep_ligand_vina_out.pdbqt
335 lines (335 loc) · 18.8 KB
/
1iep_ligand_vina_out.pdbqt
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
MODEL 1
REMARK VINA RESULT: -13.268 0.000 0.000
REMARK INTER + INTRA: -19.127
REMARK INTER: -18.697
REMARK INTRA: -0.430
REMARK UNBOUND: -0.430
REMARK Flexibility Score: inf
REMARK Active torsions [ 7 ] -> [ 7 ]
ROOT
ATOM 1 C1 LIG L 1 15.833 54.709 12.389 1.00 0.00 0.038 A
ATOM 2 C2 LIG L 1 16.913 54.557 11.406 1.00 0.00 -0.029 A
ATOM 3 C3 LIG L 1 17.896 53.536 11.631 1.00 0.00 0.007 A
ATOM 4 C4 LIG L 1 17.819 52.685 12.792 1.00 0.00 0.024 A
ATOM 5 C5 LIG L 1 16.770 52.827 13.747 1.00 0.00 0.035 A
ATOM 6 C6 LIG L 1 15.772 53.862 13.525 1.00 0.00 0.047 A
ATOM 7 C7 LIG L 1 17.041 55.437 10.140 1.00 0.00 0.045 C
ENDROOT
BRANCH 1 8
ATOM 8 N1 LIG L 1 14.849 55.687 12.226 1.00 0.00 -0.283 N
ATOM 9 H1 LIG L 1 13.971 55.436 11.857 1.00 0.00 0.155 HD
BRANCH 8 10
ATOM 10 C8 LIG L 1 15.094 57.005 12.577 1.00 0.00 0.220 A
ATOM 11 C9 LIG L 1 14.263 59.233 12.720 1.00 0.00 0.077 A
ATOM 12 C10 LIG L 1 15.517 59.692 13.246 1.00 0.00 0.048 A
ATOM 13 N2 LIG L 1 14.101 57.902 12.407 1.00 0.00 -0.214 NA
ATOM 14 C11 LIG L 1 16.540 58.732 13.415 1.00 0.00 0.116 A
ATOM 15 N3 LIG L 1 16.315 57.415 13.080 1.00 0.00 -0.223 NA
BRANCH 11 16
ATOM 16 C12 LIG L 1 13.087 60.127 12.481 1.00 0.00 0.019 A
ATOM 17 C13 LIG L 1 11.816 62.284 12.797 1.00 0.00 0.020 A
ATOM 18 C14 LIG L 1 12.974 61.460 13.060 1.00 0.00 0.013 A
ATOM 19 C15 LIG L 1 10.779 61.753 11.952 1.00 0.00 0.111 A
ATOM 20 N4 LIG L 1 10.899 60.469 11.399 1.00 0.00 -0.263 NA
ATOM 21 C16 LIG L 1 12.003 59.654 11.633 1.00 0.00 0.120 A
ENDBRANCH 11 16
ENDBRANCH 8 10
ENDBRANCH 1 8
BRANCH 5 22
ATOM 22 N5 LIG L 1 16.755 51.933 14.877 1.00 0.00 -0.281 N
ATOM 23 C17 LIG L 1 15.740 51.746 15.801 1.00 0.00 0.248 C
ATOM 24 H2 LIG L 1 17.565 51.389 15.008 1.00 0.00 0.155 HD
ATOM 25 O1 LIG L 1 14.769 52.479 15.920 1.00 0.00 -0.270 OA
BRANCH 23 26
ATOM 26 C18 LIG L 1 15.822 50.584 16.739 1.00 0.00 0.037 A
ATOM 27 C19 LIG L 1 17.080 49.862 16.946 1.00 0.00 0.013 A
ATOM 28 C20 LIG L 1 14.628 50.165 17.442 1.00 0.00 0.013 A
ATOM 29 C21 LIG L 1 17.128 48.735 17.843 1.00 0.00 0.002 A
ATOM 30 C22 LIG L 1 14.679 49.060 18.321 1.00 0.00 0.002 A
ATOM 31 C23 LIG L 1 15.912 48.323 18.541 1.00 0.00 -0.064 A
BRANCH 31 32
ATOM 32 C24 LIG L 1 15.866 47.119 19.500 1.00 0.00 -0.043 C
BRANCH 32 33
ATOM 33 N6 LIG L 1 17.131 46.759 20.207 1.00 0.00 0.380 N
ATOM 34 C25 LIG L 1 17.453 47.779 21.271 1.00 0.00 -0.097 C
ATOM 35 C26 LIG L 1 17.065 45.359 20.824 1.00 0.00 -0.097 C
ATOM 36 H3 LIG L 1 17.874 46.756 19.509 1.00 0.00 -0.082 HD
ATOM 37 C27 LIG L 1 18.778 47.434 22.005 1.00 0.00 -0.098 C
ATOM 38 C28 LIG L 1 18.405 44.989 21.540 1.00 0.00 -0.098 C
ATOM 39 N7 LIG L 1 18.714 46.038 22.610 1.00 0.00 0.375 N
ATOM 40 C29 LIG L 1 19.943 45.663 23.324 1.00 0.00 -0.096 C
ATOM 41 H4 LIG L 1 17.958 46.066 23.293 1.00 0.00 -0.082 HD
ENDBRANCH 32 33
ENDBRANCH 31 32
ENDBRANCH 23 26
ENDBRANCH 5 22
TORSDOF 7
ENDMDL
MODEL 2
REMARK VINA RESULT: -11.275 3.001 12.422
REMARK INTER + INTRA: -16.319
REMARK INTER: -15.350
REMARK INTRA: -0.968
REMARK UNBOUND: -0.430
REMARK Flexibility Score: inf
REMARK Active torsions [ 7 ] -> [ 7 ]
ROOT
ATOM 1 C1 LIG L 1 16.851 48.703 17.632 1.00 0.00 0.038 A
ATOM 2 C2 LIG L 1 15.532 48.424 18.213 1.00 0.00 -0.029 A
ATOM 3 C3 LIG L 1 14.470 49.356 17.963 1.00 0.00 0.007 A
ATOM 4 C4 LIG L 1 14.697 50.531 17.159 1.00 0.00 0.024 A
ATOM 5 C5 LIG L 1 15.975 50.803 16.590 1.00 0.00 0.035 A
ATOM 6 C6 LIG L 1 17.056 49.863 16.842 1.00 0.00 0.047 A
ATOM 7 C7 LIG L 1 15.230 47.177 19.077 1.00 0.00 0.045 C
ENDROOT
BRANCH 1 8
ATOM 8 N1 LIG L 1 17.925 47.835 17.842 1.00 0.00 -0.283 N
ATOM 9 H1 LIG L 1 17.974 46.991 17.337 1.00 0.00 0.155 HD
BRANCH 8 10
ATOM 10 C8 LIG L 1 18.921 48.148 18.754 1.00 0.00 0.220 A
ATOM 11 C9 LIG L 1 20.946 49.324 19.190 1.00 0.00 0.077 A
ATOM 12 C10 LIG L 1 20.980 48.815 20.531 1.00 0.00 0.048 A
ATOM 13 N2 LIG L 1 19.912 48.971 18.352 1.00 0.00 -0.214 NA
ATOM 14 C11 LIG L 1 19.930 47.957 20.927 1.00 0.00 0.116 A
ATOM 15 N3 LIG L 1 18.925 47.638 20.039 1.00 0.00 -0.223 NA
BRANCH 11 16
ATOM 16 C12 LIG L 1 21.987 50.239 18.623 1.00 0.00 0.019 A
ATOM 17 C13 LIG L 1 24.212 50.684 17.522 1.00 0.00 0.020 A
ATOM 18 C14 LIG L 1 23.241 49.758 18.057 1.00 0.00 0.013 A
ATOM 19 C15 LIG L 1 23.910 52.091 17.565 1.00 0.00 0.111 A
ATOM 20 N4 LIG L 1 22.698 52.541 18.110 1.00 0.00 -0.263 NA
ATOM 21 C16 LIG L 1 21.744 51.674 18.632 1.00 0.00 0.120 A
ENDBRANCH 11 16
ENDBRANCH 8 10
ENDBRANCH 1 8
BRANCH 5 22
ATOM 22 N5 LIG L 1 16.122 51.993 15.789 1.00 0.00 -0.281 N
ATOM 23 C17 LIG L 1 15.637 52.227 14.513 1.00 0.00 0.248 C
ATOM 24 H2 LIG L 1 16.629 52.730 16.201 1.00 0.00 0.155 HD
ATOM 25 O1 LIG L 1 15.183 51.363 13.777 1.00 0.00 -0.270 OA
BRANCH 23 26
ATOM 26 C18 LIG L 1 15.676 53.618 13.969 1.00 0.00 0.037 A
ATOM 27 C19 LIG L 1 16.947 54.311 13.745 1.00 0.00 0.013 A
ATOM 28 C20 LIG L 1 14.428 54.289 13.672 1.00 0.00 0.013 A
ATOM 29 C21 LIG L 1 16.955 55.660 13.235 1.00 0.00 0.002 A
ATOM 30 C22 LIG L 1 14.441 55.611 13.172 1.00 0.00 0.002 A
ATOM 31 C23 LIG L 1 15.687 56.324 12.945 1.00 0.00 -0.064 A
BRANCH 31 32
ATOM 32 C24 LIG L 1 15.600 57.769 12.419 1.00 0.00 -0.043 C
BRANCH 32 33
ATOM 33 N6 LIG L 1 14.330 58.512 12.670 1.00 0.00 0.380 N
ATOM 34 C25 LIG L 1 14.620 59.897 13.195 1.00 0.00 -0.097 C
ATOM 35 C26 LIG L 1 13.457 58.599 11.414 1.00 0.00 -0.097 C
ATOM 36 H3 LIG L 1 13.809 57.989 13.374 1.00 0.00 -0.082 HD
ATOM 37 C27 LIG L 1 13.309 60.681 13.483 1.00 0.00 -0.098 C
ATOM 38 C28 LIG L 1 12.122 59.360 11.700 1.00 0.00 -0.098 C
ATOM 39 N7 LIG L 1 12.440 60.757 12.236 1.00 0.00 0.375 N
ATOM 40 C29 LIG L 1 11.188 61.497 12.451 1.00 0.00 -0.096 C
ATOM 41 H4 LIG L 1 12.987 61.274 11.547 1.00 0.00 -0.082 HD
ENDBRANCH 32 33
ENDBRANCH 31 32
ENDBRANCH 23 26
ENDBRANCH 5 22
TORSDOF 7
ENDMDL
MODEL 3
REMARK VINA RESULT: -11.134 3.802 12.317
REMARK INTER + INTRA: -16.120
REMARK INTER: -15.890
REMARK INTRA: -0.230
REMARK UNBOUND: -0.430
REMARK Flexibility Score: inf
REMARK Active torsions [ 7 ] -> [ 7 ]
ROOT
ATOM 1 C1 LIG L 1 18.124 48.605 18.950 1.00 0.00 0.038 A
ATOM 2 C2 LIG L 1 17.106 47.561 19.115 1.00 0.00 -0.029 A
ATOM 3 C3 LIG L 1 15.976 47.570 18.230 1.00 0.00 0.007 A
ATOM 4 C4 LIG L 1 15.852 48.578 17.207 1.00 0.00 0.024 A
ATOM 5 C5 LIG L 1 16.840 49.591 17.041 1.00 0.00 0.035 A
ATOM 6 C6 LIG L 1 17.987 49.589 17.937 1.00 0.00 0.047 A
ATOM 7 C7 LIG L 1 17.191 46.452 20.190 1.00 0.00 0.045 C
ENDROOT
BRANCH 1 8
ATOM 8 N1 LIG L 1 19.245 48.650 19.782 1.00 0.00 -0.283 N
ATOM 9 H1 LIG L 1 19.143 48.927 20.721 1.00 0.00 0.155 HD
BRANCH 8 10
ATOM 10 C8 LIG L 1 20.500 48.311 19.300 1.00 0.00 0.220 A
ATOM 11 C9 LIG L 1 22.632 49.060 18.546 1.00 0.00 0.077 A
ATOM 12 C10 LIG L 1 23.049 47.708 18.306 1.00 0.00 0.048 A
ATOM 13 N2 LIG L 1 21.370 49.308 19.037 1.00 0.00 -0.214 NA
ATOM 14 C11 LIG L 1 22.119 46.682 18.591 1.00 0.00 0.116 A
ATOM 15 N3 LIG L 1 20.869 46.997 19.078 1.00 0.00 -0.223 NA
BRANCH 11 16
ATOM 16 C12 LIG L 1 23.500 50.253 18.291 1.00 0.00 0.019 A
ATOM 17 C13 LIG L 1 25.012 51.647 16.831 1.00 0.00 0.020 A
ATOM 18 C14 LIG L 1 24.186 50.477 17.025 1.00 0.00 0.013 A
ATOM 19 C15 LIG L 1 25.140 52.580 17.919 1.00 0.00 0.111 A
ATOM 20 N4 LIG L 1 24.473 52.355 19.132 1.00 0.00 -0.263 NA
ATOM 21 C16 LIG L 1 23.670 51.239 19.348 1.00 0.00 0.120 A
ENDBRANCH 11 16
ENDBRANCH 8 10
ENDBRANCH 1 8
BRANCH 5 22
ATOM 22 N5 LIG L 1 16.651 50.559 15.990 1.00 0.00 -0.281 N
ATOM 23 C17 LIG L 1 15.658 51.520 15.886 1.00 0.00 0.248 C
ATOM 24 H2 LIG L 1 17.307 50.534 15.256 1.00 0.00 0.155 HD
ATOM 25 O1 LIG L 1 14.653 51.553 16.580 1.00 0.00 -0.270 OA
BRANCH 23 26
ATOM 26 C18 LIG L 1 15.796 52.591 14.853 1.00 0.00 0.037 A
ATOM 27 C19 LIG L 1 14.801 53.660 14.729 1.00 0.00 0.013 A
ATOM 28 C20 LIG L 1 16.930 52.557 13.954 1.00 0.00 0.013 A
ATOM 29 C21 LIG L 1 14.949 54.671 13.713 1.00 0.00 0.002 A
ATOM 30 C22 LIG L 1 17.072 53.551 12.960 1.00 0.00 0.002 A
ATOM 31 C23 LIG L 1 16.098 54.619 12.812 1.00 0.00 -0.064 A
BRANCH 31 32
ATOM 32 C24 LIG L 1 16.324 55.644 11.685 1.00 0.00 -0.043 C
BRANCH 32 33
ATOM 33 N6 LIG L 1 15.723 56.999 11.862 1.00 0.00 0.380 N
ATOM 34 C25 LIG L 1 14.226 56.898 12.027 1.00 0.00 -0.097 C
ATOM 35 C26 LIG L 1 16.334 57.748 13.049 1.00 0.00 -0.097 C
ATOM 36 H3 LIG L 1 15.931 57.533 11.018 1.00 0.00 -0.082 HD
ATOM 37 C27 LIG L 1 13.577 58.300 12.192 1.00 0.00 -0.098 C
ATOM 38 C28 LIG L 1 15.708 59.173 13.206 1.00 0.00 -0.098 C
ATOM 39 N7 LIG L 1 14.193 59.047 13.367 1.00 0.00 0.375 N
ATOM 40 C29 LIG L 1 13.608 60.380 13.573 1.00 0.00 -0.096 C
ATOM 41 H4 LIG L 1 13.980 58.487 14.194 1.00 0.00 -0.082 HD
ENDBRANCH 32 33
ENDBRANCH 31 32
ENDBRANCH 23 26
ENDBRANCH 5 22
TORSDOF 7
ENDMDL
MODEL 4
REMARK VINA RESULT: -10.589 2.584 12.582
REMARK INTER + INTRA: -15.352
REMARK INTER: -14.562
REMARK INTRA: -0.790
REMARK UNBOUND: -0.430
REMARK Flexibility Score: inf
REMARK Active torsions [ 7 ] -> [ 7 ]
ROOT
ATOM 1 C1 LIG L 1 15.527 48.068 18.419 1.00 0.00 0.038 A
ATOM 2 C2 LIG L 1 14.210 47.875 19.037 1.00 0.00 -0.029 A
ATOM 3 C3 LIG L 1 13.195 48.859 18.789 1.00 0.00 0.007 A
ATOM 4 C4 LIG L 1 13.466 50.001 17.953 1.00 0.00 0.024 A
ATOM 5 C5 LIG L 1 14.743 50.189 17.347 1.00 0.00 0.035 A
ATOM 6 C6 LIG L 1 15.777 49.197 17.597 1.00 0.00 0.047 A
ATOM 7 C7 LIG L 1 13.861 46.667 19.938 1.00 0.00 0.045 C
ENDROOT
BRANCH 1 8
ATOM 8 N1 LIG L 1 16.556 47.146 18.625 1.00 0.00 -0.283 N
ATOM 9 H1 LIG L 1 16.559 46.299 18.123 1.00 0.00 0.155 HD
BRANCH 8 10
ATOM 10 C8 LIG L 1 17.575 47.412 19.528 1.00 0.00 0.220 A
ATOM 11 C9 LIG L 1 19.821 48.127 19.867 1.00 0.00 0.077 A
ATOM 12 C10 LIG L 1 19.687 47.953 21.285 1.00 0.00 0.048 A
ATOM 13 N2 LIG L 1 18.754 47.851 19.042 1.00 0.00 -0.214 NA
ATOM 14 C11 LIG L 1 18.442 47.494 21.768 1.00 0.00 0.116 A
ATOM 15 N3 LIG L 1 17.413 47.231 20.889 1.00 0.00 -0.223 NA
BRANCH 11 16
ATOM 16 C12 LIG L 1 21.077 48.603 19.205 1.00 0.00 0.019 A
ATOM 17 C13 LIG L 1 23.348 48.215 18.178 1.00 0.00 0.020 A
ATOM 18 C14 LIG L 1 22.156 47.705 18.816 1.00 0.00 0.013 A
ATOM 19 C15 LIG L 1 23.441 49.632 17.940 1.00 0.00 0.111 A
ATOM 20 N4 LIG L 1 22.394 50.486 18.317 1.00 0.00 -0.263 NA
ATOM 21 C16 LIG L 1 21.235 50.024 18.931 1.00 0.00 0.120 A
ENDBRANCH 11 16
ENDBRANCH 8 10
ENDBRANCH 1 8
BRANCH 5 22
ATOM 22 N5 LIG L 1 14.935 51.351 16.516 1.00 0.00 -0.281 N
ATOM 23 C17 LIG L 1 15.982 51.612 15.646 1.00 0.00 0.248 C
ATOM 24 H2 LIG L 1 14.238 52.044 16.574 1.00 0.00 0.155 HD
ATOM 25 O1 LIG L 1 17.025 50.977 15.611 1.00 0.00 -0.270 OA
BRANCH 23 26
ATOM 26 C18 LIG L 1 15.856 52.751 14.687 1.00 0.00 0.037 A
ATOM 27 C19 LIG L 1 16.890 53.017 13.684 1.00 0.00 0.013 A
ATOM 28 C20 LIG L 1 14.693 53.609 14.767 1.00 0.00 0.013 A
ATOM 29 C21 LIG L 1 16.753 54.133 12.782 1.00 0.00 0.002 A
ATOM 30 C22 LIG L 1 14.561 54.702 13.880 1.00 0.00 0.002 A
ATOM 31 C23 LIG L 1 15.574 54.992 12.879 1.00 0.00 -0.064 A
BRANCH 31 32
ATOM 32 C24 LIG L 1 15.355 56.217 11.972 1.00 0.00 -0.043 C
BRANCH 32 33
ATOM 33 N6 LIG L 1 14.607 57.372 12.552 1.00 0.00 0.380 N
ATOM 34 C25 LIG L 1 15.530 58.546 12.768 1.00 0.00 -0.097 C
ATOM 35 C26 LIG L 1 13.423 57.788 11.676 1.00 0.00 -0.097 C
ATOM 36 H3 LIG L 1 14.235 57.067 13.452 1.00 0.00 -0.082 HD
ATOM 37 C27 LIG L 1 14.775 59.754 13.392 1.00 0.00 -0.098 C
ATOM 38 C28 LIG L 1 12.638 58.983 12.309 1.00 0.00 -0.098 C
ATOM 39 N7 LIG L 1 13.593 60.159 12.523 1.00 0.00 0.375 N
ATOM 40 C29 LIG L 1 12.846 61.304 13.065 1.00 0.00 -0.096 C
ATOM 41 H4 LIG L 1 13.990 60.447 11.629 1.00 0.00 -0.082 HD
ENDBRANCH 32 33
ENDBRANCH 31 32
ENDBRANCH 23 26
ENDBRANCH 5 22
TORSDOF 7
ENDMDL
MODEL 5
REMARK VINA RESULT: -10.406 2.476 12.524
REMARK INTER + INTRA: -15.095
REMARK INTER: -14.850
REMARK INTRA: -0.245
REMARK UNBOUND: -0.430
REMARK Flexibility Score: inf
REMARK Active torsions [ 7 ] -> [ 7 ]
ROOT
ATOM 1 C1 LIG L 1 15.256 48.061 18.370 1.00 0.00 0.038 A
ATOM 2 C2 LIG L 1 13.938 47.937 19.004 1.00 0.00 -0.029 A
ATOM 3 C3 LIG L 1 12.961 48.954 18.740 1.00 0.00 0.007 A
ATOM 4 C4 LIG L 1 13.270 50.064 17.874 1.00 0.00 0.024 A
ATOM 5 C5 LIG L 1 14.548 50.186 17.254 1.00 0.00 0.035 A
ATOM 6 C6 LIG L 1 15.543 49.159 17.519 1.00 0.00 0.047 A
ATOM 7 C7 LIG L 1 13.550 46.765 19.936 1.00 0.00 0.045 C
ENDROOT
BRANCH 1 8
ATOM 8 N1 LIG L 1 16.250 47.104 18.590 1.00 0.00 -0.283 N
ATOM 9 H1 LIG L 1 16.240 46.265 18.075 1.00 0.00 0.155 HD
BRANCH 8 10
ATOM 10 C8 LIG L 1 17.250 47.323 19.525 1.00 0.00 0.220 A
ATOM 11 C9 LIG L 1 19.534 47.861 19.933 1.00 0.00 0.077 A
ATOM 12 C10 LIG L 1 19.329 47.763 21.350 1.00 0.00 0.048 A
ATOM 13 N2 LIG L 1 18.482 47.638 19.074 1.00 0.00 -0.214 NA
ATOM 14 C11 LIG L 1 18.029 47.434 21.796 1.00 0.00 0.116 A
ATOM 15 N3 LIG L 1 17.018 47.219 20.884 1.00 0.00 -0.223 NA
BRANCH 11 16
ATOM 16 C12 LIG L 1 20.852 48.198 19.308 1.00 0.00 0.019 A
ATOM 17 C13 LIG L 1 23.094 47.565 18.340 1.00 0.00 0.020 A
ATOM 18 C14 LIG L 1 21.837 47.187 18.942 1.00 0.00 0.013 A
ATOM 19 C15 LIG L 1 23.349 48.964 18.113 1.00 0.00 0.111 A
ATOM 20 N4 LIG L 1 22.392 49.927 18.467 1.00 0.00 -0.263 NA
ATOM 21 C16 LIG L 1 21.173 49.593 19.047 1.00 0.00 0.120 A
ENDBRANCH 11 16
ENDBRANCH 8 10
ENDBRANCH 1 8
BRANCH 5 22
ATOM 22 N5 LIG L 1 14.779 51.319 16.393 1.00 0.00 -0.281 N
ATOM 23 C17 LIG L 1 15.971 51.717 15.811 1.00 0.00 0.248 C
ATOM 24 H2 LIG L 1 13.993 51.879 16.195 1.00 0.00 0.155 HD
ATOM 25 O1 LIG L 1 17.070 51.277 16.116 1.00 0.00 -0.270 OA
BRANCH 23 26
ATOM 26 C18 LIG L 1 15.940 52.764 14.745 1.00 0.00 0.037 A
ATOM 27 C19 LIG L 1 14.825 53.708 14.639 1.00 0.00 0.013 A
ATOM 28 C20 LIG L 1 17.032 52.833 13.798 1.00 0.00 0.013 A
ATOM 29 C21 LIG L 1 14.811 54.698 13.592 1.00 0.00 0.002 A
ATOM 30 C22 LIG L 1 17.017 53.805 12.773 1.00 0.00 0.002 A
ATOM 31 C23 LIG L 1 15.920 54.750 12.642 1.00 0.00 -0.064 A
BRANCH 31 32
ATOM 32 C24 LIG L 1 15.979 55.759 11.480 1.00 0.00 -0.043 C
BRANCH 32 33
ATOM 33 N6 LIG L 1 15.461 57.135 11.742 1.00 0.00 0.380 N
ATOM 34 C25 LIG L 1 13.961 57.116 11.902 1.00 0.00 -0.097 C
ATOM 35 C26 LIG L 1 16.113 57.769 12.974 1.00 0.00 -0.097 C
ATOM 36 H3 LIG L 1 15.705 57.707 10.934 1.00 0.00 -0.082 HD
ATOM 37 C27 LIG L 1 13.399 58.543 12.155 1.00 0.00 -0.098 C
ATOM 38 C28 LIG L 1 15.577 59.217 13.221 1.00 0.00 -0.098 C
ATOM 39 N7 LIG L 1 14.055 59.174 13.375 1.00 0.00 0.375 N
ATOM 40 C29 LIG L 1 13.554 60.526 13.665 1.00 0.00 -0.096 C
ATOM 41 H4 LIG L 1 13.806 58.578 14.165 1.00 0.00 -0.082 HD
ENDBRANCH 32 33
ENDBRANCH 31 32
ENDBRANCH 23 26
ENDBRANCH 5 22
TORSDOF 7
ENDMDL