Mercurial > repos > earlhaminst > smina

comparison test-data/ligand_out.pdbqt @ 0:7c0bb0c48a27 draft default tip

Find changesets by keywords (author, files, the commit message), revision number or hash, or revset expression.
planemo upload for repository https://github.com/TGAC/earlham-galaxytools/tree/master/tools/smina/ commit b0a69750ca69548162f9b660eb45fc70c1e4f319-dirty
author earlhaminst
date Tue, 08 May 2018 19:08:15 -0400
parents
children
comparison
equal deleted inserted replaced
-1:000000000000 0:7c0bb0c48a27
1 MODEL 1
2 REMARK minimizedAffinity -10.8892946
3 REMARK minimizedRMSD -1
4 REMARK 7 active torsions:
5 REMARK status: ('A' for Active; 'I' for Inactive)
6 REMARK 1 A between atoms: C5_5 and C7_7
7 REMARK 2 A between atoms: C9_9 and N13_13
8 REMARK 3 A between atoms: N13_13 and C14_14
9 REMARK 4 A between atoms: C16_16 and N21_21
10 REMARK I between atoms: N21_21 and C22_22
11 REMARK 5 A between atoms: C22_22 and C23_23
12 REMARK 6 A between atoms: C27_26 and C46_30
13 REMARK 7 A between atoms: C46_30 and N48_31
14 ROOT
15 HETATM 1 C1 STI 202 7.561 86.944 59.932 1.00 0.00 -0.001 A
16 HETATM 2 C2 STI 202 6.623 86.724 58.868 1.00 0.00 0.095 A
17 HETATM 3 N3 STI 202 5.753 87.746 58.474 1.00 0.00 -0.243 NA
18 HETATM 4 C4 STI 202 5.746 89.001 59.074 1.00 0.00 0.097 A
19 HETATM 5 C5 STI 202 6.667 89.295 60.156 1.00 0.00 0.020 A
20 HETATM 6 C6 STI 202 7.578 88.238 60.578 1.00 0.00 0.057 A
21 ENDROOT
22 BRANCH 5 7
23 HETATM 7 C7 STI 202 6.639 90.655 60.792 1.00 0.00 0.099 A
24 HETATM 8 N8 STI 202 7.383 90.826 61.943 1.00 0.00 -0.061 NA
25 HETATM 9 C9 STI 202 7.433 92.018 62.599 1.00 0.00 0.728 A
26 HETATM 10 N10 STI 202 6.723 93.103 62.112 1.00 0.00 -0.059 NA
27 HETATM 11 C11 STI 202 5.960 92.994 60.962 1.00 0.00 0.119 A
28 HETATM 12 C12 STI 202 5.891 91.763 60.259 1.00 0.00 0.041 A
29 BRANCH 9 13
30 HETATM 13 N13 STI 202 8.217 92.095 63.754 1.00 0.00 -0.190 N
31 HETATM 14 H STI 202 7.871 91.599 64.651 1.00 0.00 0.184 HD
32 BRANCH 13 15
33 HETATM 15 C14 STI 202 9.437 92.792 63.795 1.00 0.00 0.052 A
34 HETATM 16 C15 STI 202 9.632 93.885 62.894 1.00 0.00 0.087 A
35 HETATM 17 C16 STI 202 10.880 94.651 62.898 1.00 0.00 0.042 A
36 HETATM 18 C17 STI 202 11.897 94.280 63.820 1.00 0.00 0.013 A
37 HETATM 19 C18 STI 202 11.712 93.181 64.734 1.00 0.00 -0.002 A
38 HETATM 20 C19 STI 202 10.492 92.421 64.743 1.00 0.00 -0.009 A
39 HETATM 21 C20 STI 202 10.367 91.260 65.758 1.00 0.00 0.032 C
40 BRANCH 17 22
41 HETATM 22 N21 STI 202 11.149 95.768 62.024 1.00 0.00 -0.325 N
42 HETATM 23 C22 STI 202 12.328 96.097 61.384 1.00 0.00 0.253 C
43 HETATM 24 O29 STI 202 13.411 95.605 61.636 1.00 0.00 -0.268 OA
44 HETATM 25 H STI 202 10.317 96.437 61.847 1.00 0.00 0.169 HD
45 BRANCH 23 26
46 HETATM 26 C23 STI 202 12.307 97.137 60.314 1.00 0.00 0.034 A
47 HETATM 27 C25 STI 202 11.261 98.159 60.279 1.00 0.00 0.036 A
48 HETATM 28 C26 STI 202 11.253 99.140 59.224 1.00 0.00 0.029 A
49 HETATM 29 C27 STI 202 12.288 99.103 58.205 1.00 0.00 -0.011 A
50 HETATM 30 C28 STI 202 13.315 98.085 58.264 1.00 0.00 -0.007 A
51 HETATM 31 C29 STI 202 13.330 97.119 59.294 1.00 0.00 -0.000 A
52 BRANCH 29 32
53 HETATM 32 C46 STI 202 12.334 100.097 57.040 1.00 0.00 0.273 C
54 BRANCH 32 33
55 HETATM 33 N48 STI 202 13.077 99.693 55.809 1.00 0.00 0.145 N
56 HETATM 34 C49 STI 202 14.377 100.475 55.656 1.00 0.00 0.286 C
57 HETATM 35 C50 STI 202 15.156 100.038 54.377 1.00 0.00 0.286 C
58 HETATM 36 N51 STI 202 14.266 100.228 53.158 1.00 0.00 0.143 N
59 HETATM 37 C52 STI 202 12.970 99.445 53.299 1.00 0.00 0.286 C
60 HETATM 38 C54 STI 202 15.024 99.878 51.944 1.00 0.00 0.285 C
61 HETATM 39 C53 STI 202 12.218 99.866 54.589 1.00 0.00 0.286 C
62 ENDBRANCH 32 33
63 ENDBRANCH 29 32
64 ENDBRANCH 23 26
65 ENDBRANCH 17 22
66 ENDBRANCH 13 15
67 ENDBRANCH 9 13
68 ENDBRANCH 5 7
69 TORSDOF 7
70 ENDMDL
71 MODEL 2
72 REMARK minimizedAffinity -10.8373051
73 REMARK minimizedRMSD -1
74 REMARK 7 active torsions:
75 REMARK status: ('A' for Active; 'I' for Inactive)
76 REMARK 1 A between atoms: C5_5 and C7_7
77 REMARK 2 A between atoms: C9_9 and N13_13
78 REMARK 3 A between atoms: N13_13 and C14_14
79 REMARK 4 A between atoms: C16_16 and N21_21
80 REMARK I between atoms: N21_21 and C22_22
81 REMARK 5 A between atoms: C22_22 and C23_23
82 REMARK 6 A between atoms: C27_26 and C46_30
83 REMARK 7 A between atoms: C46_30 and N48_31
84 ROOT
85 HETATM 1 C1 STI 202 4.845 93.518 63.509 1.00 0.00 -0.001 A
86 HETATM 2 C2 STI 202 5.034 93.804 62.115 1.00 0.00 0.095 A
87 HETATM 3 N3 STI 202 6.235 93.467 61.483 1.00 0.00 -0.243 NA
88 HETATM 4 C4 STI 202 7.289 92.850 62.149 1.00 0.00 0.097 A
89 HETATM 5 C5 STI 202 7.169 92.531 63.559 1.00 0.00 0.020 A
90 HETATM 6 C6 STI 202 5.923 92.879 64.232 1.00 0.00 0.057 A
91 ENDROOT
92 BRANCH 5 7
93 HETATM 7 C7 STI 202 8.321 91.870 64.260 1.00 0.00 0.099 A
94 HETATM 8 N8 STI 202 9.412 92.661 64.561 1.00 0.00 -0.061 NA
95 HETATM 9 C9 STI 202 10.509 92.167 65.200 1.00 0.00 0.728 A
96 HETATM 10 N10 STI 202 10.548 90.832 65.566 1.00 0.00 -0.059 NA
97 HETATM 11 C11 STI 202 9.485 89.988 65.292 1.00 0.00 0.119 A
98 HETATM 12 C12 STI 202 8.331 90.478 64.629 1.00 0.00 0.041 A
99 BRANCH 9 13
100 HETATM 13 N13 STI 202 11.562 93.047 65.465 1.00 0.00 -0.190 N
101 HETATM 14 H STI 202 11.583 93.561 66.416 1.00 0.00 0.184 HD
102 BRANCH 13 15
103 HETATM 15 C14 STI 202 12.595 93.289 64.543 1.00 0.00 0.052 A
104 HETATM 16 C15 STI 202 12.366 94.226 63.488 1.00 0.00 0.087 A
105 HETATM 17 C16 STI 202 13.409 94.523 62.504 1.00 0.00 0.042 A
106 HETATM 18 C17 STI 202 14.658 93.853 62.621 1.00 0.00 0.013 A
107 HETATM 19 C18 STI 202 14.902 92.906 63.680 1.00 0.00 -0.002 A
108 HETATM 20 C19 STI 202 13.888 92.607 64.654 1.00 0.00 -0.009 A
109 HETATM 21 C20 STI 202 14.228 91.584 65.764 1.00 0.00 0.032 C
110 BRANCH 17 22
111 HETATM 22 N21 STI 202 13.256 95.459 61.416 1.00 0.00 -0.325 N
112 HETATM 23 C22 STI 202 12.214 96.331 61.169 1.00 0.00 0.253 C
113 HETATM 24 O29 STI 202 11.133 96.289 61.724 1.00 0.00 -0.268 OA
114 HETATM 25 H STI 202 14.067 95.481 60.698 1.00 0.00 0.169 HD
115 BRANCH 23 26
116 HETATM 26 C23 STI 202 12.389 97.399 60.141 1.00 0.00 0.034 A
117 HETATM 27 C25 STI 202 11.453 98.521 60.056 1.00 0.00 0.036 A
118 HETATM 28 C26 STI 202 11.634 99.529 59.043 1.00 0.00 0.029 A
119 HETATM 29 C27 STI 202 12.746 99.419 58.115 1.00 0.00 -0.011 A
120 HETATM 30 C28 STI 202 13.661 98.302 58.223 1.00 0.00 -0.007 A
121 HETATM 31 C29 STI 202 13.491 97.310 59.213 1.00 0.00 -0.000 A
122 BRANCH 29 32
123 HETATM 32 C46 STI 202 12.991 100.438 56.998 1.00 0.00 0.273 C
124 BRANCH 32 33
125 HETATM 33 N48 STI 202 13.583 99.941 55.720 1.00 0.00 0.145 N
126 HETATM 34 C49 STI 202 14.907 100.630 55.409 1.00 0.00 0.286 C
127 HETATM 35 C50 STI 202 15.527 100.095 54.081 1.00 0.00 0.286 C
128 HETATM 36 N51 STI 202 14.535 100.298 52.946 1.00 0.00 0.143 N
129 HETATM 37 C52 STI 202 13.214 99.607 53.245 1.00 0.00 0.286 C
130 HETATM 38 C54 STI 202 15.147 99.854 51.681 1.00 0.00 0.285 C
131 HETATM 39 C53 STI 202 12.620 100.124 54.581 1.00 0.00 0.286 C
132 ENDBRANCH 32 33
133 ENDBRANCH 29 32
134 ENDBRANCH 23 26
135 ENDBRANCH 17 22
136 ENDBRANCH 13 15
137 ENDBRANCH 9 13
138 ENDBRANCH 5 7
139 TORSDOF 7
140 ENDMDL
141 MODEL 3
142 REMARK minimizedAffinity -10.4571934
143 REMARK minimizedRMSD -1
144 REMARK 7 active torsions:
145 REMARK status: ('A' for Active; 'I' for Inactive)
146 REMARK 1 A between atoms: C5_5 and C7_7
147 REMARK 2 A between atoms: C9_9 and N13_13
148 REMARK 3 A between atoms: N13_13 and C14_14
149 REMARK 4 A between atoms: C16_16 and N21_21
150 REMARK I between atoms: N21_21 and C22_22
151 REMARK 5 A between atoms: C22_22 and C23_23
152 REMARK 6 A between atoms: C27_26 and C46_30
153 REMARK 7 A between atoms: C46_30 and N48_31
154 ROOT
155 HETATM 1 C1 STI 202 7.985 89.573 68.668 1.00 0.00 -0.001 A
156 HETATM 2 C2 STI 202 9.281 89.063 69.012 1.00 0.00 0.095 A
157 HETATM 3 N3 STI 202 10.381 89.317 68.187 1.00 0.00 -0.243 NA
158 HETATM 4 C4 STI 202 10.285 90.061 67.014 1.00 0.00 0.097 A
159 HETATM 5 C5 STI 202 9.006 90.608 66.603 1.00 0.00 0.020 A
160 HETATM 6 C6 STI 202 7.851 90.348 67.454 1.00 0.00 0.057 A
161 ENDROOT
162 BRANCH 5 7
163 HETATM 7 C7 STI 202 8.924 91.403 65.332 1.00 0.00 0.099 A
164 HETATM 8 N8 STI 202 9.616 92.597 65.292 1.00 0.00 -0.061 NA
165 HETATM 9 C9 STI 202 9.615 93.396 64.189 1.00 0.00 0.728 A
166 HETATM 10 N10 STI 202 8.904 93.014 63.063 1.00 0.00 -0.059 NA
167 HETATM 11 C11 STI 202 8.191 91.827 63.042 1.00 0.00 0.119 A
168 HETATM 12 C12 STI 202 8.176 90.977 64.178 1.00 0.00 0.041 A
169 BRANCH 9 13
170 HETATM 13 N13 STI 202 10.348 94.585 64.242 1.00 0.00 -0.190 N
171 HETATM 14 H STI 202 10.010 95.375 64.898 1.00 0.00 0.184 HD
172 BRANCH 13 15
173 HETATM 15 C14 STI 202 11.508 94.792 63.475 1.00 0.00 0.052 A
174 HETATM 16 C15 STI 202 11.402 95.535 62.259 1.00 0.00 0.087 A
175 HETATM 17 C16 STI 202 12.579 95.788 61.425 1.00 0.00 0.042 A
176 HETATM 18 C17 STI 202 13.834 95.274 61.853 1.00 0.00 0.013 A
177 HETATM 19 C18 STI 202 13.954 94.524 63.078 1.00 0.00 -0.002 A
178 HETATM 20 C19 STI 202 12.808 94.270 63.907 1.00 0.00 -0.009 A
179 HETATM 21 C20 STI 202 13.020 93.462 65.210 1.00 0.00 0.032 C
180 BRANCH 17 22
181 HETATM 22 N21 STI 202 12.553 96.533 60.188 1.00 0.00 -0.325 N
182 HETATM 23 C22 STI 202 11.901 97.718 59.910 1.00 0.00 0.253 C
183 HETATM 24 O29 STI 202 11.046 98.220 60.616 1.00 0.00 -0.268 OA
184 HETATM 25 H STI 202 13.120 96.107 59.372 1.00 0.00 0.169 HD
185 BRANCH 23 26
186 HETATM 26 C23 STI 202 12.233 98.452 58.652 1.00 0.00 0.034 A
187 HETATM 27 C25 STI 202 13.608 98.855 58.358 1.00 0.00 0.036 A
188 HETATM 28 C26 STI 202 13.898 99.579 57.147 1.00 0.00 0.029 A
189 HETATM 29 C27 STI 202 12.818 99.899 56.229 1.00 0.00 -0.011 A
190 HETATM 30 C28 STI 202 11.467 99.484 56.541 1.00 0.00 -0.007 A
191 HETATM 31 C29 STI 202 11.173 98.775 57.725 1.00 0.00 -0.000 A
192 BRANCH 29 32
193 HETATM 32 C46 STI 202 13.044 100.685 54.933 1.00 0.00 0.273 C
194 BRANCH 32 33
195 HETATM 33 N48 STI 202 14.232 100.327 54.101 1.00 0.00 0.145 N
196 HETATM 34 C49 STI 202 15.249 101.462 54.059 1.00 0.00 0.286 C
197 HETATM 35 C50 STI 202 16.494 101.077 53.201 1.00 0.00 0.286 C
198 HETATM 36 N51 STI 202 16.041 100.707 51.796 1.00 0.00 0.143 N
199 HETATM 37 C52 STI 202 15.032 99.570 51.829 1.00 0.00 0.286 C
200 HETATM 38 C54 STI 202 17.222 100.408 50.968 1.00 0.00 0.285 C
201 HETATM 39 C53 STI 202 13.812 99.952 52.708 1.00 0.00 0.286 C
202 ENDBRANCH 32 33
203 ENDBRANCH 29 32
204 ENDBRANCH 23 26
205 ENDBRANCH 17 22
206 ENDBRANCH 13 15
207 ENDBRANCH 9 13
208 ENDBRANCH 5 7
209 TORSDOF 7
210 ENDMDL
211 MODEL 4
212 REMARK minimizedAffinity -10.4147682
213 REMARK minimizedRMSD -1
214 REMARK 7 active torsions:
215 REMARK status: ('A' for Active; 'I' for Inactive)
216 REMARK 1 A between atoms: C5_5 and C7_7
217 REMARK 2 A between atoms: C9_9 and N13_13
218 REMARK 3 A between atoms: N13_13 and C14_14
219 REMARK 4 A between atoms: C16_16 and N21_21
220 REMARK I between atoms: N21_21 and C22_22
221 REMARK 5 A between atoms: C22_22 and C23_23
222 REMARK 6 A between atoms: C27_26 and C46_30
223 REMARK 7 A between atoms: C46_30 and N48_31
224 ROOT
225 HETATM 1 C1 STI 202 5.594 94.111 59.789 1.00 0.00 -0.001 A
226 HETATM 2 C2 STI 202 4.485 93.201 59.722 1.00 0.00 0.095 A
227 HETATM 3 N3 STI 202 4.471 92.048 60.512 1.00 0.00 -0.243 NA
228 HETATM 4 C4 STI 202 5.503 91.723 61.387 1.00 0.00 0.097 A
229 HETATM 5 C5 STI 202 6.655 92.596 61.508 1.00 0.00 0.020 A
230 HETATM 6 C6 STI 202 6.684 93.802 60.688 1.00 0.00 0.057 A
231 ENDROOT
232 BRANCH 5 7
233 HETATM 7 C7 STI 202 7.759 92.224 62.455 1.00 0.00 0.099 A
234 HETATM 8 N8 STI 202 8.606 93.236 62.862 1.00 0.00 -0.061 NA
235 HETATM 9 C9 STI 202 9.638 93.012 63.722 1.00 0.00 0.728 A
236 HETATM 10 N10 STI 202 9.859 91.736 64.215 1.00 0.00 -0.059 NA
237 HETATM 11 C11 STI 202 9.044 90.680 63.844 1.00 0.00 0.119 A
238 HETATM 12 C12 STI 202 7.962 90.887 62.950 1.00 0.00 0.041 A
239 BRANCH 9 13
240 HETATM 13 N13 STI 202 10.439 94.100 64.078 1.00 0.00 -0.190 N
241 HETATM 14 H STI 202 10.152 94.700 64.931 1.00 0.00 0.184 HD
242 BRANCH 13 15
243 HETATM 15 C14 STI 202 11.604 94.446 63.370 1.00 0.00 0.052 A
244 HETATM 16 C15 STI 202 11.480 95.267 62.207 1.00 0.00 0.087 A
245 HETATM 17 C16 STI 202 12.660 95.664 61.436 1.00 0.00 0.042 A
246 HETATM 18 C17 STI 202 13.935 95.211 61.871 1.00 0.00 0.013 A
247 HETATM 19 C18 STI 202 14.074 94.384 63.043 1.00 0.00 -0.002 A
248 HETATM 20 C19 STI 202 12.925 93.988 63.811 1.00 0.00 -0.009 A
249 HETATM 21 C20 STI 202 13.156 93.104 65.060 1.00 0.00 0.032 C
250 BRANCH 17 22
251 HETATM 22 N21 STI 202 12.616 96.494 60.255 1.00 0.00 -0.325 N
252 HETATM 23 C22 STI 202 11.817 97.592 60.002 1.00 0.00 0.253 C
253 HETATM 24 O29 STI 202 10.846 97.907 60.664 1.00 0.00 -0.268 OA
254 HETATM 25 H STI 202 13.302 96.220 59.463 1.00 0.00 0.169 HD
255 BRANCH 23 26
256 HETATM 26 C23 STI 202 12.130 98.463 58.831 1.00 0.00 0.034 A
257 HETATM 27 C25 STI 202 11.073 98.914 57.926 1.00 0.00 0.036 A
258 HETATM 28 C26 STI 202 11.405 99.739 56.792 1.00 0.00 0.029 A
259 HETATM 29 C27 STI 202 12.789 100.114 56.561 1.00 0.00 -0.011 A
260 HETATM 30 C28 STI 202 13.816 99.660 57.475 1.00 0.00 -0.007 A
261 HETATM 31 C29 STI 202 13.500 98.851 58.588 1.00 0.00 -0.000 A
262 BRANCH 29 32
263 HETATM 32 C46 STI 202 13.223 100.970 55.367 1.00 0.00 0.273 C
264 BRANCH 32 33
265 HETATM 33 N48 STI 202 14.241 100.399 54.435 1.00 0.00 0.145 N
266 HETATM 34 C49 STI 202 15.398 101.366 54.207 1.00 0.00 0.286 C
267 HETATM 35 C50 STI 202 16.465 100.758 53.245 1.00 0.00 0.286 C
268 HETATM 36 N51 STI 202 15.802 100.389 51.926 1.00 0.00 0.143 N
269 HETATM 37 C52 STI 202 14.652 99.419 52.145 1.00 0.00 0.286 C
270 HETATM 38 C54 STI 202 16.823 99.877 50.996 1.00 0.00 0.285 C
271 HETATM 39 C53 STI 202 13.611 100.021 53.125 1.00 0.00 0.286 C
272 ENDBRANCH 32 33
273 ENDBRANCH 29 32
274 ENDBRANCH 23 26
275 ENDBRANCH 17 22
276 ENDBRANCH 13 15
277 ENDBRANCH 9 13
278 ENDBRANCH 5 7
279 TORSDOF 7
280 ENDMDL
281 MODEL 5
282 REMARK minimizedAffinity -10.1429949
283 REMARK minimizedRMSD -1
284 REMARK 7 active torsions:
285 REMARK status: ('A' for Active; 'I' for Inactive)
286 REMARK 1 A between atoms: C5_5 and C7_7
287 REMARK 2 A between atoms: C9_9 and N13_13
288 REMARK 3 A between atoms: N13_13 and C14_14
289 REMARK 4 A between atoms: C16_16 and N21_21
290 REMARK I between atoms: N21_21 and C22_22
291 REMARK 5 A between atoms: C22_22 and C23_23
292 REMARK 6 A between atoms: C27_26 and C46_30
293 REMARK 7 A between atoms: C46_30 and N48_31
294 ROOT
295 HETATM 1 C1 STI 202 5.231 90.115 68.570 1.00 0.00 -0.001 A
296 HETATM 2 C2 STI 202 3.814 89.956 68.734 1.00 0.00 0.095 A
297 HETATM 3 N3 STI 202 2.934 90.427 67.756 1.00 0.00 -0.243 NA
298 HETATM 4 C4 STI 202 3.368 91.059 66.595 1.00 0.00 0.097 A
299 HETATM 5 C5 STI 202 4.786 91.254 66.360 1.00 0.00 0.020 A
300 HETATM 6 C6 STI 202 5.715 90.770 67.374 1.00 0.00 0.057 A
301 ENDROOT
302 BRANCH 5 7
303 HETATM 7 C7 STI 202 5.232 91.943 65.103 1.00 0.00 0.099 A
304 HETATM 8 N8 STI 202 6.527 91.710 64.684 1.00 0.00 -0.061 NA
305 HETATM 9 C9 STI 202 7.035 92.280 63.556 1.00 0.00 0.728 A
306 HETATM 10 N10 STI 202 6.241 93.121 62.792 1.00 0.00 -0.059 NA
307 HETATM 11 C11 STI 202 4.934 93.393 63.160 1.00 0.00 0.119 A
308 HETATM 12 C12 STI 202 4.382 92.812 64.331 1.00 0.00 0.041 A
309 BRANCH 9 13
310 HETATM 13 N13 STI 202 8.356 91.981 63.211 1.00 0.00 -0.190 N
311 HETATM 14 H STI 202 8.567 91.035 62.732 1.00 0.00 0.184 HD
312 BRANCH 13 15
313 HETATM 15 C14 STI 202 9.421 92.863 63.463 1.00 0.00 0.052 A
314 HETATM 16 C15 STI 202 9.697 93.894 62.512 1.00 0.00 0.087 A
315 HETATM 17 C16 STI 202 10.789 94.845 62.727 1.00 0.00 0.042 A
316 HETATM 18 C17 STI 202 11.573 94.718 63.907 1.00 0.00 0.013 A
317 HETATM 19 C18 STI 202 11.304 93.684 64.875 1.00 0.00 -0.002 A
318 HETATM 20 C19 STI 202 10.234 92.745 64.677 1.00 0.00 -0.009 A
319 HETATM 21 C20 STI 202 10.004 91.668 65.764 1.00 0.00 0.032 C
320 BRANCH 17 22
321 HETATM 22 N21 STI 202 11.127 95.914 61.817 1.00 0.00 -0.325 N
322 HETATM 23 C22 STI 202 12.376 96.328 61.399 1.00 0.00 0.253 C
323 HETATM 24 O29 STI 202 13.424 95.989 61.915 1.00 0.00 -0.268 OA
324 HETATM 25 H STI 202 10.289 96.463 61.407 1.00 0.00 0.169 HD
325 BRANCH 23 26
326 HETATM 26 C23 STI 202 12.481 97.271 60.246 1.00 0.00 0.034 A
327 HETATM 27 C25 STI 202 13.624 97.220 59.335 1.00 0.00 0.036 A
328 HETATM 28 C26 STI 202 13.710 98.154 58.242 1.00 0.00 0.029 A
329 HETATM 29 C27 STI 202 12.657 99.137 58.056 1.00 0.00 -0.011 A
330 HETATM 30 C28 STI 202 11.533 99.164 58.969 1.00 0.00 -0.007 A
331 HETATM 31 C29 STI 202 11.441 98.252 60.043 1.00 0.00 -0.000 A
332 BRANCH 29 32
333 HETATM 32 C46 STI 202 12.689 100.177 56.931 1.00 0.00 0.273 C
334 BRANCH 32 33
335 HETATM 33 N48 STI 202 13.454 99.840 55.694 1.00 0.00 0.145 N
336 HETATM 34 C49 STI 202 14.800 100.555 55.654 1.00 0.00 0.286 C
337 HETATM 35 C50 STI 202 15.601 100.187 54.367 1.00 0.00 0.286 C
338 HETATM 36 N51 STI 202 14.769 100.535 53.141 1.00 0.00 0.143 N
339 HETATM 37 C52 STI 202 13.428 99.820 53.170 1.00 0.00 0.286 C
340 HETATM 38 C54 STI 202 15.552 100.250 51.926 1.00 0.00 0.285 C
341 HETATM 39 C53 STI 202 12.653 100.170 54.467 1.00 0.00 0.286 C
342 ENDBRANCH 32 33
343 ENDBRANCH 29 32
344 ENDBRANCH 23 26
345 ENDBRANCH 17 22
346 ENDBRANCH 13 15
347 ENDBRANCH 9 13
348 ENDBRANCH 5 7
349 TORSDOF 7
350 ENDMDL