Ticket #18730: result.dock4

File result.dock4, 158.9 KB (added by yaozong.chen0915@…, 3 months ago)

Added by email2trac

Line 
1REMARK FILE_NAME : seed-1-12-1-0-0.crd
2REMARK CLUSTER_NUM : 0
3REMARK CLUSTER_MEMBER : 1
4REMARK MEMBER_ENERGY : -111.196955
5REMARK MEMBER_SCORE : -111.196955
6REMARK SP-dG : -6.5356
7REMARK Polar : 9.6129
8REMARK Nonpolar : -33.1276
9REMARK Inter : -23.5147
10REMARK Polar15 : -18.7083
11REMARK RMSD : 269.5451
12ATOM 7810 O LIG 1 141.404 137.663 182.369 1.00 1.70 LIG
13ATOM 7811 O1 LIG 1 145.825 134.693 181.888 1.00 1.70 LIG
14ATOM 7812 O2 LIG 1 143.668 141.073 180.339 1.00 1.70 LIG
15ATOM 7813 N LIG 1 145.681 136.873 181.119 1.00 1.85 LIG
16ATOM 7814 N1 LIG 1 143.957 136.023 182.188 1.00 1.85 LIG
17ATOM 7815 N2 LIG 1 144.743 139.093 180.676 1.00 1.85 LIG
18ATOM 7816 N3 LIG 1 142.570 139.416 181.445 1.00 1.85 LIG
19ATOM 7817 C LIG 1 144.719 137.821 181.173 1.00 2.09 LIG
20ATOM 7818 C1 LIG 1 143.686 137.303 181.815 1.00 2.09 LIG
21ATOM 7819 C2 LIG 1 142.455 138.132 181.958 1.00 2.00 LIG
22ATOM 7820 C3 LIG 1 145.230 135.750 181.764 1.00 2.00 LIG
23ATOM 7821 C4 LIG 1 143.668 139.947 180.799 1.00 2.00 LIG
24ATOM 7822 H LIG 1 146.610 137.007 180.744 1.00 0.22 LIG
25ATOM 7823 H1 LIG 1 143.367 135.422 182.751 1.00 0.22 LIG
26ATOM 7824 H2 LIG 1 145.575 139.440 180.213 1.00 0.22 LIG
27ATOM 7825 H3 LIG 1 141.763 140.018 181.508 1.00 0.22 LIG
28TER
29REMARK FILE_NAME : seed-2-14-1-0-0.crd
30REMARK CLUSTER_NUM : 0
31REMARK CLUSTER_MEMBER : 2
32REMARK MEMBER_ENERGY : -110.565423
33REMARK MEMBER_SCORE : -110.565423
34REMARK SP-dG : -6.5141
35REMARK Polar : 10.0479
36REMARK Nonpolar : -33.1818
37REMARK Inter : -23.1339
38REMARK Polar15 : -18.1100
39REMARK RMSD : 269.5580
40ATOM 7810 O LIG 1 141.485 137.657 182.499 1.00 1.70 LIG
41ATOM 7811 O1 LIG 1 145.862 134.578 182.122 1.00 1.70 LIG
42ATOM 7812 O2 LIG 1 143.768 140.896 180.254 1.00 1.70 LIG
43ATOM 7813 N LIG 1 145.705 136.682 181.169 1.00 1.85 LIG
44ATOM 7814 N1 LIG 1 144.007 135.942 182.355 1.00 1.85 LIG
45ATOM 7815 N2 LIG 1 144.792 138.889 180.613 1.00 1.85 LIG
46ATOM 7816 N3 LIG 1 142.681 139.327 181.486 1.00 1.85 LIG
47ATOM 7817 C LIG 1 144.758 137.647 181.184 1.00 2.09 LIG
48ATOM 7818 C1 LIG 1 143.739 137.193 181.891 1.00 2.09 LIG
49ATOM 7819 C2 LIG 1 142.542 138.069 182.048 1.00 2.00 LIG
50ATOM 7820 C3 LIG 1 145.265 135.621 181.917 1.00 2.00 LIG
51ATOM 7821 C4 LIG 1 143.756 139.787 180.755 1.00 2.00 LIG
52ATOM 7822 H LIG 1 146.628 136.779 180.769 1.00 0.22 LIG
53ATOM 7823 H1 LIG 1 143.440 135.407 183.002 1.00 0.22 LIG
54ATOM 7824 H2 LIG 1 145.612 139.190 180.101 1.00 0.22 LIG
55ATOM 7825 H3 LIG 1 141.900 139.958 181.570 1.00 0.22 LIG
56TER
57REMARK FILE_NAME : seed-2-20-0-1-3.crd
58REMARK CLUSTER_NUM : 0
59REMARK CLUSTER_MEMBER : 3
60REMARK MEMBER_ENERGY : -109.954287
61REMARK MEMBER_SCORE : -109.954287
62REMARK SP-dG : -6.3301
63REMARK Polar : 7.8291
64REMARK Nonpolar : -29.8017
65REMARK Inter : -21.9726
66REMARK Polar15 : -18.0581
67REMARK RMSD : 268.9954
68ATOM 7810 O LIG 1 142.040 137.277 178.871 1.00 1.70 LIG
69ATOM 7811 O1 LIG 1 144.869 134.478 182.388 1.00 1.70 LIG
70ATOM 7812 O2 LIG 1 143.951 141.080 180.540 1.00 1.70 LIG
71ATOM 7813 N LIG 1 144.922 136.802 182.310 1.00 1.85 LIG
72ATOM 7814 N1 LIG 1 143.539 135.732 180.991 1.00 1.85 LIG
73ATOM 7815 N2 LIG 1 144.480 139.073 181.500 1.00 1.85 LIG
74ATOM 7816 N3 LIG 1 142.967 139.202 179.735 1.00 1.85 LIG
75ATOM 7817 C LIG 1 144.296 137.721 181.543 1.00 2.09 LIG
76ATOM 7818 C1 LIG 1 143.461 137.069 180.754 1.00 2.09 LIG
77ATOM 7819 C2 LIG 1 142.740 137.836 179.701 1.00 2.00 LIG
78ATOM 7820 C3 LIG 1 144.473 135.554 181.973 1.00 2.00 LIG
79ATOM 7821 C4 LIG 1 143.811 139.874 180.596 1.00 2.00 LIG
80ATOM 7822 H LIG 1 145.649 137.023 182.985 1.00 0.22 LIG
81ATOM 7823 H1 LIG 1 143.046 135.002 180.500 1.00 0.22 LIG
82ATOM 7824 H2 LIG 1 145.144 139.500 182.135 1.00 0.22 LIG
83ATOM 7825 H3 LIG 1 142.494 139.774 179.046 1.00 0.22 LIG
84TER
85REMARK FILE_NAME : seed-1-12-0-0-0.crd
86REMARK CLUSTER_NUM : 0
87REMARK CLUSTER_MEMBER : 4
88REMARK MEMBER_ENERGY : -108.969057
89REMARK MEMBER_SCORE : -108.969057
90REMARK SP-dG : -6.2755
91REMARK Polar : 9.1051
92REMARK Nonpolar : -30.0502
93REMARK Inter : -20.9451
94REMARK Polar15 : -16.3926
95REMARK RMSD : 269.0361
96ATOM 7810 O LIG 1 142.143 137.194 178.918 1.00 1.70 LIG
97ATOM 7811 O1 LIG 1 144.907 134.362 182.492 1.00 1.70 LIG
98ATOM 7812 O2 LIG 1 143.727 140.984 180.912 1.00 1.70 LIG
99ATOM 7813 N LIG 1 144.798 136.684 182.547 1.00 1.85 LIG
100ATOM 7814 N1 LIG 1 143.618 135.607 181.047 1.00 1.85 LIG
101ATOM 7815 N2 LIG 1 144.272 138.961 181.824 1.00 1.85 LIG
102ATOM 7816 N3 LIG 1 142.913 139.108 179.937 1.00 1.85 LIG
103ATOM 7817 C LIG 1 144.176 137.601 181.776 1.00 2.09 LIG
104ATOM 7818 C1 LIG 1 143.463 136.948 180.876 1.00 2.09 LIG
105ATOM 7819 C2 LIG 1 142.773 137.736 179.814 1.00 2.00 LIG
106ATOM 7820 C3 LIG 1 144.472 135.431 182.101 1.00 2.00 LIG
107ATOM 7821 C4 LIG 1 143.646 139.772 180.900 1.00 2.00 LIG
108ATOM 7822 H LIG 1 145.455 136.909 183.286 1.00 0.22 LIG
109ATOM 7823 H1 LIG 1 143.227 134.873 180.475 1.00 0.22 LIG
110ATOM 7824 H2 LIG 1 144.850 139.389 182.538 1.00 0.22 LIG
111ATOM 7825 H3 LIG 1 142.461 139.694 179.248 1.00 0.22 LIG
112TER
113REMARK FILE_NAME : seed-1-3-0-3-0.crd
114REMARK CLUSTER_NUM : 0
115REMARK CLUSTER_MEMBER : 5
116REMARK MEMBER_ENERGY : -106.190748
117REMARK MEMBER_SCORE : -106.190748
118REMARK SP-dG : -6.1358
119REMARK Polar : 12.3523
120REMARK Nonpolar : -30.6739
121REMARK Inter : -18.3217
122REMARK Polar15 : -12.1455
123REMARK RMSD : 269.8246
124ATOM 7810 O LIG 1 143.990 139.520 184.000 1.00 1.70 LIG
125ATOM 7811 O1 LIG 1 143.722 134.806 181.413 1.00 1.70 LIG
126ATOM 7812 O2 LIG 1 143.842 141.537 179.924 1.00 1.70 LIG
127ATOM 7813 N LIG 1 143.628 136.848 180.358 1.00 1.85 LIG
128ATOM 7814 N1 LIG 1 143.830 136.834 182.546 1.00 1.85 LIG
129ATOM 7815 N2 LIG 1 143.706 139.269 180.013 1.00 1.85 LIG
130ATOM 7816 N3 LIG 1 144.002 140.520 181.949 1.00 1.85 LIG
131ATOM 7817 C LIG 1 143.716 138.130 180.768 1.00 2.09 LIG
132ATOM 7818 C1 LIG 1 143.833 138.116 182.085 1.00 2.09 LIG
133ATOM 7819 C2 LIG 1 143.978 139.422 182.787 1.00 2.00 LIG
134ATOM 7820 C3 LIG 1 143.725 136.024 181.448 1.00 2.00 LIG
135ATOM 7821 C4 LIG 1 143.854 140.515 180.581 1.00 2.00 LIG
136ATOM 7822 H LIG 1 143.577 136.546 179.398 1.00 0.22 LIG
137ATOM 7823 H1 LIG 1 143.937 136.546 183.514 1.00 0.22 LIG
138ATOM 7824 H2 LIG 1 143.612 139.224 179.008 1.00 0.22 LIG
139ATOM 7825 H3 LIG 1 144.117 141.419 182.400 1.00 0.22 LIG
140TER
141REMARK FILE_NAME : seed-2-15-0-3-3.crd
142REMARK CLUSTER_NUM : 0
143REMARK CLUSTER_MEMBER : 6
144REMARK MEMBER_ENERGY : -101.372004
145REMARK MEMBER_SCORE : -101.372004
146REMARK SP-dG : -5.8217
147REMARK Polar : 15.2391
148REMARK Nonpolar : -29.2216
149REMARK Inter : -13.9825
150REMARK Polar15 : -6.3630
151REMARK RMSD : 269.2461
152ATOM 7810 O LIG 1 143.886 139.046 183.642 1.00 1.70 LIG
153ATOM 7811 O1 LIG 1 146.016 134.257 182.366 1.00 1.70 LIG
154ATOM 7812 O2 LIG 1 141.210 138.563 179.987 1.00 1.70 LIG
155ATOM 7813 N LIG 1 144.454 135.339 181.067 1.00 1.85 LIG
156ATOM 7814 N1 LIG 1 145.070 136.300 182.940 1.00 1.85 LIG
157ATOM 7815 N2 LIG 1 142.835 137.026 180.343 1.00 1.85 LIG
158ATOM 7816 N3 LIG 1 142.614 138.862 181.756 1.00 1.85 LIG
159ATOM 7817 C LIG 1 143.780 136.506 181.178 1.00 2.09 LIG
160ATOM 7818 C1 LIG 1 144.160 137.084 182.304 1.00 2.09 LIG
161ATOM 7819 C2 LIG 1 143.576 138.416 182.648 1.00 2.00 LIG
162ATOM 7820 C3 LIG 1 145.271 135.198 182.158 1.00 2.00 LIG
163ATOM 7821 C4 LIG 1 142.177 138.203 180.629 1.00 2.00 LIG
164ATOM 7822 H LIG 1 144.389 134.683 180.306 1.00 0.22 LIG
165ATOM 7823 H1 LIG 1 145.543 136.538 183.805 1.00 0.22 LIG
166ATOM 7824 H2 LIG 1 142.558 136.519 179.517 1.00 0.22 LIG
167ATOM 7825 H3 LIG 1 142.168 139.739 181.979 1.00 0.22 LIG
168TER
169REMARK FILE_NAME : seed-1-11-0-3-3.crd
170REMARK CLUSTER_NUM : 1
171REMARK CLUSTER_MEMBER : 1
172REMARK MEMBER_ENERGY : -110.716359
173REMARK MEMBER_SCORE : -110.716359
174REMARK SP-dG : -6.4952
175REMARK Polar : 9.5453
176REMARK Nonpolar : -32.6569
177REMARK Inter : -23.1116
178REMARK Polar15 : -18.3390
179REMARK RMSD : 268.8976
180ATOM 7810 O LIG 1 143.720 132.832 181.557 1.00 1.70 LIG
181ATOM 7811 O1 LIG 1 148.836 133.227 180.151 1.00 1.70 LIG
182ATOM 7812 O2 LIG 1 143.761 137.290 182.501 1.00 1.70 LIG
183ATOM 7813 N LIG 1 147.660 135.008 181.085 1.00 1.85 LIG
184ATOM 7814 N1 LIG 1 146.660 133.064 180.872 1.00 1.85 LIG
185ATOM 7815 N2 LIG 1 145.730 136.284 181.910 1.00 1.85 LIG
186ATOM 7816 N3 LIG 1 143.770 135.055 182.144 1.00 1.85 LIG
187ATOM 7817 C LIG 1 146.381 135.155 181.499 1.00 2.09 LIG
188ATOM 7818 C1 LIG 1 145.789 133.979 181.376 1.00 2.09 LIG
189ATOM 7819 C2 LIG 1 144.342 133.872 181.711 1.00 2.00 LIG
190ATOM 7820 C3 LIG 1 147.847 133.713 180.670 1.00 2.00 LIG
191ATOM 7821 C4 LIG 1 144.389 136.284 182.234 1.00 2.00 LIG
192ATOM 7822 H LIG 1 148.346 135.752 181.054 1.00 0.22 LIG
193ATOM 7823 H1 LIG 1 146.453 132.102 180.638 1.00 0.22 LIG
194ATOM 7824 H2 LIG 1 146.233 137.163 182.004 1.00 0.22 LIG
195ATOM 7825 H3 LIG 1 142.796 135.044 182.405 1.00 0.22 LIG
196TER
197REMARK FILE_NAME : seed-2-14-0-2-2.crd
198REMARK CLUSTER_NUM : 2
199REMARK CLUSTER_MEMBER : 1
200REMARK MEMBER_ENERGY : -109.408951
201REMARK MEMBER_SCORE : -109.408951
202REMARK SP-dG : -6.3463
203REMARK Polar : 9.0354
204REMARK Nonpolar : -30.7530
205REMARK Inter : -21.7176
206REMARK Polar15 : -17.1999
207REMARK RMSD : 269.5395
208ATOM 7810 O LIG 1 141.205 137.406 182.528 1.00 1.70 LIG
209ATOM 7811 O1 LIG 1 143.687 141.446 180.080 1.00 1.70 LIG
210ATOM 7812 O2 LIG 1 145.103 135.030 182.187 1.00 1.70 LIG
211ATOM 7813 N LIG 1 144.726 139.448 180.575 1.00 1.85 LIG
212ATOM 7814 N1 LIG 1 142.628 139.705 181.169 1.00 1.85 LIG
213ATOM 7815 N2 LIG 1 145.048 137.169 181.399 1.00 1.85 LIG
214ATOM 7816 N3 LIG 1 143.199 136.250 182.469 1.00 1.85 LIG
215ATOM 7817 C LIG 1 144.335 138.313 181.186 1.00 2.09 LIG
216ATOM 7818 C1 LIG 1 143.073 138.476 181.545 1.00 2.09 LIG
217ATOM 7819 C2 LIG 1 142.395 137.361 182.255 1.00 2.00 LIG
218ATOM 7820 C3 LIG 1 143.679 140.328 180.558 1.00 2.00 LIG
219ATOM 7821 C4 LIG 1 144.507 136.084 182.055 1.00 2.00 LIG
220ATOM 7822 H LIG 1 145.646 139.641 180.199 1.00 0.22 LIG
221ATOM 7823 H1 LIG 1 141.710 140.101 181.328 1.00 0.22 LIG
222ATOM 7824 H2 LIG 1 146.022 137.134 181.125 1.00 0.22 LIG
223ATOM 7825 H3 LIG 1 142.801 135.485 182.994 1.00 0.22 LIG
224TER
225REMARK FILE_NAME : seed-2-14-1-2-1.crd
226REMARK CLUSTER_NUM : 2
227REMARK CLUSTER_MEMBER : 2
228REMARK MEMBER_ENERGY : -105.175684
229REMARK MEMBER_SCORE : -105.175684
230REMARK SP-dG : -5.9356
231REMARK Polar : 7.5968
232REMARK Nonpolar : -25.4810
233REMARK Inter : -17.8842
234REMARK Polar15 : -14.0858
235REMARK RMSD : 269.1642
236ATOM 7810 O LIG 1 142.148 136.934 179.019 1.00 1.70 LIG
237ATOM 7811 O1 LIG 1 143.987 141.741 180.030 1.00 1.70 LIG
238ATOM 7812 O2 LIG 1 144.857 135.277 182.276 1.00 1.70 LIG
239ATOM 7813 N LIG 1 144.583 139.910 181.333 1.00 1.85 LIG
240ATOM 7814 N1 LIG 1 143.073 139.668 179.757 1.00 1.85 LIG
241ATOM 7815 N2 LIG 1 144.740 137.552 181.998 1.00 1.85 LIG
242ATOM 7816 N3 LIG 1 143.362 136.117 180.802 1.00 1.85 LIG
243ATOM 7817 C LIG 1 144.226 138.608 181.300 1.00 2.09 LIG
244ATOM 7818 C1 LIG 1 143.309 138.481 180.359 1.00 2.09 LIG
245ATOM 7819 C2 LIG 1 142.853 137.125 179.997 1.00 2.00 LIG
246ATOM 7820 C3 LIG 1 143.879 140.578 180.363 1.00 2.00 LIG
247ATOM 7821 C4 LIG 1 144.341 136.253 181.764 1.00 2.00 LIG
248ATOM 7822 H LIG 1 145.303 140.308 181.919 1.00 0.22 LIG
249ATOM 7823 H1 LIG 1 142.471 139.852 178.960 1.00 0.22 LIG
250ATOM 7824 H2 LIG 1 145.489 137.723 182.667 1.00 0.22 LIG
251ATOM 7825 H3 LIG 1 143.091 135.172 180.593 1.00 0.22 LIG
252TER
253REMARK FILE_NAME : seed-1-10-0-0-1.crd
254REMARK CLUSTER_NUM : 2
255REMARK CLUSTER_MEMBER : 3
256REMARK MEMBER_ENERGY : -100.829380
257REMARK MEMBER_SCORE : -100.829380
258REMARK SP-dG : -5.7051
259REMARK Polar : 13.4106
260REMARK Nonpolar : -26.8061
261REMARK Inter : -13.3956
262REMARK Polar15 : -6.6903
263REMARK RMSD : 269.7714
264ATOM 7810 O LIG 1 144.032 138.872 183.944 1.00 1.70 LIG
265ATOM 7811 O1 LIG 1 143.923 141.922 179.697 1.00 1.70 LIG
266ATOM 7812 O2 LIG 1 143.593 135.198 181.193 1.00 1.70 LIG
267ATOM 7813 N LIG 1 143.643 139.628 179.560 1.00 1.85 LIG
268ATOM 7814 N1 LIG 1 143.970 140.547 181.532 1.00 1.85 LIG
269ATOM 7815 N2 LIG 1 143.564 137.287 180.302 1.00 1.85 LIG
270ATOM 7816 N3 LIG 1 143.828 136.991 182.601 1.00 1.85 LIG
271ATOM 7817 C LIG 1 143.676 138.637 180.476 1.00 2.09 LIG
272ATOM 7818 C1 LIG 1 143.868 139.204 181.651 1.00 2.09 LIG
273ATOM 7819 C2 LIG 1 143.939 138.353 182.849 1.00 2.00 LIG
274ATOM 7820 C3 LIG 1 143.840 140.823 180.207 1.00 2.00 LIG
275ATOM 7821 C4 LIG 1 143.662 136.403 181.360 1.00 2.00 LIG
276ATOM 7822 H LIG 1 143.522 139.531 178.563 1.00 0.22 LIG
277ATOM 7823 H1 LIG 1 144.161 141.206 182.280 1.00 0.22 LIG
278ATOM 7824 H2 LIG 1 143.460 136.917 179.369 1.00 0.22 LIG
279ATOM 7825 H3 LIG 1 143.881 136.388 183.412 1.00 0.22 LIG
280TER
281REMARK FILE_NAME : seed-2-9-0-3-0.crd
282REMARK CLUSTER_NUM : 3
283REMARK CLUSTER_MEMBER : 1
284REMARK MEMBER_ENERGY : -107.389582
285REMARK MEMBER_SCORE : -107.389582
286REMARK SP-dG : -6.2288
287REMARK Polar : 11.6484
288REMARK Nonpolar : -31.2022
289REMARK Inter : -19.5538
290REMARK Polar15 : -13.7296
291REMARK RMSD : 268.9936
292ATOM 7810 O LIG 1 143.747 133.163 181.312 1.00 1.70 LIG
293ATOM 7811 O1 LIG 1 142.446 138.247 182.265 1.00 1.70 LIG
294ATOM 7812 O2 LIG 1 148.073 134.481 180.794 1.00 1.70 LIG
295ATOM 7813 N LIG 1 144.632 137.571 181.842 1.00 1.85 LIG
296ATOM 7814 N1 LIG 1 143.053 136.054 181.940 1.00 1.85 LIG
297ATOM 7815 N2 LIG 1 146.511 136.068 181.347 1.00 1.85 LIG
298ATOM 7816 N3 LIG 1 145.940 133.818 181.158 1.00 1.85 LIG
299ATOM 7817 C LIG 1 145.204 136.366 181.615 1.00 2.09 LIG
300ATOM 7818 C1 LIG 1 144.245 135.459 181.675 1.00 2.09 LIG
301ATOM 7819 C2 LIG 1 144.594 134.039 181.401 1.00 2.00 LIG
302ATOM 7820 C3 LIG 1 143.290 137.393 182.059 1.00 2.00 LIG
303ATOM 7821 C4 LIG 1 146.933 134.777 181.101 1.00 2.00 LIG
304ATOM 7822 H LIG 1 145.128 138.450 181.912 1.00 0.22 LIG
305ATOM 7823 H1 LIG 1 142.161 135.596 182.063 1.00 0.22 LIG
306ATOM 7824 H2 LIG 1 147.191 136.822 181.329 1.00 0.22 LIG
307ATOM 7825 H3 LIG 1 146.221 132.874 180.950 1.00 0.22 LIG
308TER
309REMARK FILE_NAME : seed-2-17-1-2-1.crd
310REMARK CLUSTER_NUM : 3
311REMARK CLUSTER_MEMBER : 2
312REMARK MEMBER_ENERGY : -106.215064
313REMARK MEMBER_SCORE : -106.215064
314REMARK SP-dG : -6.1024
315REMARK Polar : 11.1808
316REMARK Nonpolar : -29.5633
317REMARK Inter : -18.3824
318REMARK Polar15 : -12.7920
319REMARK RMSD : 268.9205
320ATOM 7810 O LIG 1 143.604 133.294 180.720 1.00 1.70 LIG
321ATOM 7811 O1 LIG 1 142.430 138.401 181.634 1.00 1.70 LIG
322ATOM 7812 O2 LIG 1 147.859 134.133 182.118 1.00 1.70 LIG
323ATOM 7813 N LIG 1 144.587 137.555 181.882 1.00 1.85 LIG
324ATOM 7814 N1 LIG 1 143.002 136.233 181.142 1.00 1.85 LIG
325ATOM 7815 N2 LIG 1 146.386 135.891 181.990 1.00 1.85 LIG
326ATOM 7816 N3 LIG 1 145.755 133.729 181.401 1.00 1.85 LIG
327ATOM 7817 C LIG 1 145.122 136.325 181.711 1.00 2.09 LIG
328ATOM 7818 C1 LIG 1 144.160 135.536 181.266 1.00 2.09 LIG
329ATOM 7819 C2 LIG 1 144.449 134.086 181.113 1.00 2.00 LIG
330ATOM 7820 C3 LIG 1 143.258 137.510 181.551 1.00 2.00 LIG
331ATOM 7821 C4 LIG 1 146.755 134.567 181.851 1.00 2.00 LIG
332ATOM 7822 H LIG 1 145.076 138.347 182.284 1.00 0.22 LIG
333ATOM 7823 H1 LIG 1 142.094 135.860 180.905 1.00 0.22 LIG
334ATOM 7824 H2 LIG 1 147.053 136.564 182.356 1.00 0.22 LIG
335ATOM 7825 H3 LIG 1 146.003 132.758 181.300 1.00 0.22 LIG
336TER
337REMARK FILE_NAME : seed-2-9-1-0-2.crd
338REMARK CLUSTER_NUM : 3
339REMARK CLUSTER_MEMBER : 3
340REMARK MEMBER_ENERGY : -101.481114
341REMARK MEMBER_SCORE : -101.481114
342REMARK SP-dG : -5.7390
343REMARK Polar : 12.5122
344REMARK Nonpolar : -26.5831
345REMARK Inter : -14.0709
346REMARK Polar15 : -7.8148
347REMARK RMSD : 269.5920
348ATOM 7810 O LIG 1 145.715 134.562 184.110 1.00 1.70 LIG
349ATOM 7811 O1 LIG 1 142.210 137.800 181.662 1.00 1.70 LIG
350ATOM 7812 O2 LIG 1 148.273 134.752 180.365 1.00 1.70 LIG
351ATOM 7813 N LIG 1 144.251 137.218 180.742 1.00 1.85 LIG
352ATOM 7814 N1 LIG 1 143.747 136.440 182.731 1.00 1.85 LIG
353ATOM 7815 N2 LIG 1 146.394 136.048 180.472 1.00 1.85 LIG
354ATOM 7816 N3 LIG 1 147.040 134.730 182.266 1.00 1.85 LIG
355ATOM 7817 C LIG 1 145.266 136.418 181.145 1.00 2.09 LIG
356ATOM 7818 C1 LIG 1 144.956 135.962 182.344 1.00 2.09 LIG
357ATOM 7819 C2 LIG 1 145.917 135.044 183.012 1.00 2.00 LIG
358ATOM 7820 C3 LIG 1 143.291 137.242 181.722 1.00 2.00 LIG
359ATOM 7821 C4 LIG 1 147.321 135.172 180.997 1.00 2.00 LIG
360ATOM 7822 H LIG 1 144.211 137.738 179.877 1.00 0.22 LIG
361ATOM 7823 H1 LIG 1 143.297 136.258 183.624 1.00 0.22 LIG
362ATOM 7824 H2 LIG 1 146.577 136.438 179.557 1.00 0.22 LIG
363ATOM 7825 H3 LIG 1 147.720 134.120 182.688 1.00 0.22 LIG
364TER
365REMARK FILE_NAME : seed-1-4-0-2-2.crd
366REMARK CLUSTER_NUM : 3
367REMARK CLUSTER_MEMBER : 4
368REMARK MEMBER_ENERGY : -92.496255
369REMARK MEMBER_SCORE : -92.496255
370REMARK SP-dG : -5.2295
371REMARK Polar : 14.0635
372REMARK Nonpolar : -22.2012
373REMARK Inter : -8.1377
374REMARK Polar15 : -1.1059
375REMARK RMSD : 269.1634
376ATOM 7810 O LIG 1 145.815 134.753 184.302 1.00 1.70 LIG
377ATOM 7811 O1 LIG 1 142.052 137.801 181.994 1.00 1.70 LIG
378ATOM 7812 O2 LIG 1 146.860 133.147 180.329 1.00 1.70 LIG
379ATOM 7813 N LIG 1 143.481 136.410 180.846 1.00 1.85 LIG
380ATOM 7814 N1 LIG 1 143.920 136.809 182.956 1.00 1.85 LIG
381ATOM 7815 N2 LIG 1 145.217 134.730 180.472 1.00 1.85 LIG
382ATOM 7816 N3 LIG 1 146.617 134.303 182.257 1.00 1.85 LIG
383ATOM 7817 C LIG 1 144.556 135.671 181.200 1.00 2.09 LIG
384ATOM 7818 C1 LIG 1 144.826 135.923 182.465 1.00 2.09 LIG
385ATOM 7819 C2 LIG 1 145.831 135.034 183.122 1.00 2.00 LIG
386ATOM 7820 C3 LIG 1 143.062 137.122 181.939 1.00 2.00 LIG
387ATOM 7821 C4 LIG 1 146.295 134.022 180.960 1.00 2.00 LIG
388ATOM 7822 H LIG 1 143.030 136.423 179.946 1.00 0.22 LIG
389ATOM 7823 H1 LIG 1 143.834 137.097 183.926 1.00 0.22 LIG
390ATOM 7824 H2 LIG 1 144.942 134.571 179.514 1.00 0.22 LIG
391ATOM 7825 H3 LIG 1 147.325 133.723 182.676 1.00 0.22 LIG
392TER
393REMARK FILE_NAME : seed-2-3-0-0-1.crd
394REMARK CLUSTER_NUM : 4
395REMARK CLUSTER_MEMBER : 1
396REMARK MEMBER_ENERGY : -106.058881
397REMARK MEMBER_SCORE : -106.058881
398REMARK SP-dG : -6.0739
399REMARK Polar : 10.2960
400REMARK Nonpolar : -28.6897
401REMARK Inter : -18.3937
402REMARK Polar15 : -13.2457
403REMARK RMSD : 269.7035
404ATOM 7810 O LIG 1 144.014 138.638 179.298 1.00 1.70 LIG
405ATOM 7811 O1 LIG 1 144.915 133.940 181.639 1.00 1.70 LIG
406ATOM 7812 O2 LIG 1 143.209 140.374 183.437 1.00 1.70 LIG
407ATOM 7813 N LIG 1 144.413 135.865 182.830 1.00 1.85 LIG
408ATOM 7814 N1 LIG 1 144.711 136.021 180.667 1.00 1.85 LIG
409ATOM 7815 N2 LIG 1 143.834 138.201 183.262 1.00 1.85 LIG
410ATOM 7816 N3 LIG 1 143.787 139.573 181.385 1.00 1.85 LIG
411ATOM 7817 C LIG 1 144.218 137.154 182.479 1.00 2.09 LIG
412ATOM 7818 C1 LIG 1 144.409 137.246 181.176 1.00 2.09 LIG
413ATOM 7819 C2 LIG 1 144.108 138.547 180.511 1.00 2.00 LIG
414ATOM 7820 C3 LIG 1 144.727 135.142 181.712 1.00 2.00 LIG
415ATOM 7821 C4 LIG 1 143.616 139.459 182.750 1.00 2.00 LIG
416ATOM 7822 H LIG 1 144.289 135.501 183.769 1.00 0.22 LIG
417ATOM 7823 H1 LIG 1 144.880 135.806 179.694 1.00 0.22 LIG
418ATOM 7824 H2 LIG 1 143.711 138.063 184.259 1.00 0.22 LIG
419ATOM 7825 H3 LIG 1 143.571 140.471 180.980 1.00 0.22 LIG
420TER
421REMARK FILE_NAME : seed-2-1-1-2-3.crd
422REMARK CLUSTER_NUM : 4
423REMARK CLUSTER_MEMBER : 2
424REMARK MEMBER_ENERGY : -105.435808
425REMARK MEMBER_SCORE : -105.435808
426REMARK SP-dG : -6.1126
427REMARK Polar : 11.7128
428REMARK Nonpolar : -30.0154
429REMARK Inter : -18.3026
430REMARK Polar15 : -12.4462
431REMARK RMSD : 269.2957
432ATOM 7810 O LIG 1 144.303 138.677 179.482 1.00 1.70 LIG
433ATOM 7811 O1 LIG 1 147.276 134.812 181.740 1.00 1.70 LIG
434ATOM 7812 O2 LIG 1 141.051 137.639 182.486 1.00 1.70 LIG
435ATOM 7813 N LIG 1 145.205 135.447 182.535 1.00 1.85 LIG
436ATOM 7814 N1 LIG 1 146.056 136.572 180.852 1.00 1.85 LIG
437ATOM 7815 N2 LIG 1 143.054 136.586 182.648 1.00 1.85 LIG
438ATOM 7816 N3 LIG 1 142.741 138.297 181.106 1.00 1.85 LIG
439ATOM 7817 C LIG 1 144.309 136.384 182.163 1.00 2.09 LIG
440ATOM 7818 C1 LIG 1 144.827 137.067 181.158 1.00 2.09 LIG
441ATOM 7819 C2 LIG 1 143.986 138.125 180.522 1.00 2.00 LIG
442ATOM 7820 C3 LIG 1 146.308 135.551 181.729 1.00 2.00 LIG
443ATOM 7821 C4 LIG 1 142.212 137.545 182.135 1.00 2.00 LIG
444ATOM 7822 H LIG 1 145.086 134.802 183.303 1.00 0.22 LIG
445ATOM 7823 H1 LIG 1 146.689 136.931 180.147 1.00 0.22 LIG
446ATOM 7824 H2 LIG 1 142.741 136.035 183.440 1.00 0.22 LIG
447ATOM 7825 H3 LIG 1 142.140 138.991 180.688 1.00 0.22 LIG
448TER
449REMARK FILE_NAME : seed-1-11-0-2-3.crd
450REMARK CLUSTER_NUM : 5
451REMARK CLUSTER_MEMBER : 1
452REMARK MEMBER_ENERGY : -104.299866
453REMARK MEMBER_SCORE : -104.299866
454REMARK SP-dG : -6.0236
455REMARK Polar : 13.3315
456REMARK Nonpolar : -30.1209
457REMARK Inter : -16.7894
458REMARK Polar15 : -10.1237
459REMARK RMSD : 269.1329
460ATOM 7810 O LIG 1 147.343 134.950 180.597 1.00 1.70 LIG
461ATOM 7811 O1 LIG 1 144.404 139.429 181.141 1.00 1.70 LIG
462ATOM 7812 O2 LIG 1 143.872 132.681 182.483 1.00 1.70 LIG
463ATOM 7813 N LIG 1 143.717 137.363 181.910 1.00 1.85 LIG
464ATOM 7814 N1 LIG 1 145.662 137.500 180.901 1.00 1.85 LIG
465ATOM 7815 N2 LIG 1 143.722 134.951 182.324 1.00 1.85 LIG
466ATOM 7816 N3 LIG 1 145.622 133.827 181.595 1.00 1.85 LIG
467ATOM 7817 C LIG 1 144.255 136.125 181.875 1.00 2.09 LIG
468ATOM 7818 C1 LIG 1 145.430 136.215 181.276 1.00 2.09 LIG
469ATOM 7819 C2 LIG 1 146.250 134.976 181.139 1.00 2.00 LIG
470ATOM 7820 C3 LIG 1 144.586 138.238 181.310 1.00 2.00 LIG
471ATOM 7821 C4 LIG 1 144.373 133.747 182.175 1.00 2.00 LIG
472ATOM 7822 H LIG 1 142.848 137.628 182.349 1.00 0.22 LIG
473ATOM 7823 H1 LIG 1 146.506 137.868 180.477 1.00 0.22 LIG
474ATOM 7824 H2 LIG 1 142.838 134.966 182.815 1.00 0.22 LIG
475ATOM 7825 H3 LIG 1 146.128 132.963 181.486 1.00 0.22 LIG
476TER
477REMARK FILE_NAME : seed-2-13-1-2-1.crd
478REMARK CLUSTER_NUM : 5
479REMARK CLUSTER_MEMBER : 2
480REMARK MEMBER_ENERGY : -104.166310
481REMARK MEMBER_SCORE : -104.166310
482REMARK SP-dG : -6.0191
483REMARK Polar : 13.4292
484REMARK Nonpolar : -30.1370
485REMARK Inter : -16.7079
486REMARK Polar15 : -9.9933
487REMARK RMSD : 269.2293
488ATOM 7810 O LIG 1 147.257 135.281 180.533 1.00 1.70 LIG
489ATOM 7811 O1 LIG 1 144.204 139.663 181.265 1.00 1.70 LIG
490ATOM 7812 O2 LIG 1 143.948 132.876 182.523 1.00 1.70 LIG
491ATOM 7813 N LIG 1 143.600 137.558 182.000 1.00 1.85 LIG
492ATOM 7814 N1 LIG 1 145.492 137.772 180.905 1.00 1.85 LIG
493ATOM 7815 N2 LIG 1 143.698 135.141 182.372 1.00 1.85 LIG
494ATOM 7816 N3 LIG 1 145.612 134.093 181.572 1.00 1.85 LIG
495ATOM 7817 C LIG 1 144.170 136.336 181.912 1.00 2.09 LIG
496ATOM 7818 C1 LIG 1 145.313 136.473 181.261 1.00 2.09 LIG
497ATOM 7819 C2 LIG 1 146.177 135.267 181.100 1.00 2.00 LIG
498ATOM 7820 C3 LIG 1 144.418 138.471 181.384 1.00 2.00 LIG
499ATOM 7821 C4 LIG 1 144.390 133.963 182.197 1.00 2.00 LIG
500ATOM 7822 H LIG 1 142.751 137.789 182.493 1.00 0.22 LIG
501ATOM 7823 H1 LIG 1 146.309 138.174 180.460 1.00 0.22 LIG
502ATOM 7824 H2 LIG 1 142.842 135.120 182.910 1.00 0.22 LIG
503ATOM 7825 H3 LIG 1 146.152 133.253 181.449 1.00 0.22 LIG
504TER
505REMARK FILE_NAME : seed-2-5-0-0-3.crd
506REMARK CLUSTER_NUM : 5
507REMARK CLUSTER_MEMBER : 3
508REMARK MEMBER_ENERGY : -104.127502
509REMARK MEMBER_SCORE : -104.127502
510REMARK SP-dG : -6.0184
511REMARK Polar : 13.4871
512REMARK Nonpolar : -30.1674
513REMARK Inter : -16.6803
514REMARK Polar15 : -9.9367
515REMARK RMSD : 269.2274
516ATOM 7810 O LIG 1 147.239 135.308 180.534 1.00 1.70 LIG
517ATOM 7811 O1 LIG 1 144.144 139.670 181.223 1.00 1.70 LIG
518ATOM 7812 O2 LIG 1 143.951 132.895 182.544 1.00 1.70 LIG
519ATOM 7813 N LIG 1 143.565 137.569 181.987 1.00 1.85 LIG
520ATOM 7814 N1 LIG 1 145.459 137.792 180.899 1.00 1.85 LIG
521ATOM 7815 N2 LIG 1 143.685 135.156 182.381 1.00 1.85 LIG
522ATOM 7816 N3 LIG 1 145.607 134.118 181.590 1.00 1.85 LIG
523ATOM 7817 C LIG 1 144.149 136.353 181.916 1.00 2.09 LIG
524ATOM 7818 C1 LIG 1 145.293 136.494 181.269 1.00 2.09 LIG
525ATOM 7819 C2 LIG 1 146.164 135.293 181.110 1.00 2.00 LIG
526ATOM 7820 C3 LIG 1 144.374 138.483 181.363 1.00 2.00 LIG
527ATOM 7821 C4 LIG 1 144.386 133.983 182.215 1.00 2.00 LIG
528ATOM 7822 H LIG 1 142.708 137.794 182.469 1.00 0.22 LIG
529ATOM 7823 H1 LIG 1 146.270 138.196 180.445 1.00 0.22 LIG
530ATOM 7824 H2 LIG 1 142.827 135.132 182.918 1.00 0.22 LIG
531ATOM 7825 H3 LIG 1 146.151 133.280 181.469 1.00 0.22 LIG
532TER
533REMARK FILE_NAME : seed-2-18-0-0-2.crd
534REMARK CLUSTER_NUM : 5
535REMARK CLUSTER_MEMBER : 4
536REMARK MEMBER_ENERGY : -93.918741
537REMARK MEMBER_SCORE : -93.918741
538REMARK SP-dG : -5.1196
539REMARK Polar : 12.4713
540REMARK Nonpolar : -20.0088
541REMARK Inter : -7.5375
542REMARK Polar15 : -1.3018
543REMARK RMSD : 269.8790
544ATOM 7810 O LIG 1 146.767 136.012 179.975 1.00 1.70 LIG
545ATOM 7811 O1 LIG 1 143.167 139.999 180.624 1.00 1.70 LIG
546ATOM 7812 O2 LIG 1 145.712 134.580 184.077 1.00 1.70 LIG
547ATOM 7813 N LIG 1 143.506 138.303 182.155 1.00 1.85 LIG
548ATOM 7814 N1 LIG 1 144.741 138.326 180.334 1.00 1.85 LIG
549ATOM 7815 N2 LIG 1 144.535 136.351 183.215 1.00 1.85 LIG
550ATOM 7816 N3 LIG 1 146.309 135.402 182.081 1.00 1.85 LIG
551ATOM 7817 C LIG 1 144.362 137.260 182.217 1.00 2.09 LIG
552ATOM 7818 C1 LIG 1 145.096 137.275 181.122 1.00 2.09 LIG
553ATOM 7819 C2 LIG 1 146.162 136.237 181.001 1.00 2.00 LIG
554ATOM 7820 C3 LIG 1 143.743 138.993 180.994 1.00 2.00 LIG
555ATOM 7821 C4 LIG 1 145.524 135.395 183.196 1.00 2.00 LIG
556ATOM 7822 H LIG 1 142.868 138.584 182.885 1.00 0.22 LIG
557ATOM 7823 H1 LIG 1 145.198 138.629 179.482 1.00 0.22 LIG
558ATOM 7824 H2 LIG 1 143.960 136.397 184.051 1.00 0.22 LIG
559ATOM 7825 H3 LIG 1 147.038 134.712 182.030 1.00 0.22 LIG
560TER
561REMARK FILE_NAME : seed-2-1-0-1-3.crd
562REMARK CLUSTER_NUM : 5
563REMARK CLUSTER_MEMBER : 5
564REMARK MEMBER_ENERGY : -66.533111
565REMARK MEMBER_SCORE : -66.533111
566REMARK SP-dG : -3.5459
567REMARK Polar : 12.1507
568REMARK Nonpolar : -3.1662
569REMARK Inter : 8.9845
570REMARK Polar15 : 15.0598
571REMARK RMSD : 268.7030
572ATOM 7810 O LIG 1 144.626 133.301 179.777 1.00 1.70 LIG
573ATOM 7811 O1 LIG 1 144.511 138.442 181.361 1.00 1.70 LIG
574ATOM 7812 O2 LIG 1 143.665 132.417 184.030 1.00 1.70 LIG
575ATOM 7813 N LIG 1 144.892 136.636 182.765 1.00 1.85 LIG
576ATOM 7814 N1 LIG 1 144.726 136.281 180.620 1.00 1.85 LIG
577ATOM 7815 N2 LIG 1 144.836 134.318 183.470 1.00 1.85 LIG
578ATOM 7816 N3 LIG 1 143.925 132.942 181.869 1.00 1.85 LIG
579ATOM 7817 C LIG 1 144.974 135.308 182.555 1.00 2.09 LIG
580ATOM 7818 C1 LIG 1 144.883 135.097 181.262 1.00 2.09 LIG
581ATOM 7819 C2 LIG 1 144.411 133.748 180.874 1.00 2.00 LIG
582ATOM 7820 C3 LIG 1 144.747 137.266 181.561 1.00 2.00 LIG
583ATOM 7821 C4 LIG 1 144.107 133.180 183.192 1.00 2.00 LIG
584ATOM 7822 H LIG 1 144.872 137.104 183.663 1.00 0.22 LIG
585ATOM 7823 H1 LIG 1 144.491 136.425 179.647 1.00 0.22 LIG
586ATOM 7824 H2 LIG 1 144.812 134.610 184.442 1.00 0.22 LIG
587ATOM 7825 H3 LIG 1 143.551 132.042 181.618 1.00 0.22 LIG
588TER
589REMARK FILE_NAME : seed-2-17-0-2-3.crd
590REMARK CLUSTER_NUM : 6
591REMARK CLUSTER_MEMBER : 1
592REMARK MEMBER_ENERGY : -103.754384
593REMARK MEMBER_SCORE : -103.754384
594REMARK SP-dG : -5.9378
595REMARK Polar : 12.4121
596REMARK Nonpolar : -28.6196
597REMARK Inter : -16.2075
598REMARK Polar15 : -10.0015
599REMARK RMSD : 269.1661
600ATOM 7810 O LIG 1 145.281 139.860 181.522 1.00 1.70 LIG
601ATOM 7811 O1 LIG 1 146.531 134.609 181.314 1.00 1.70 LIG
602ATOM 7812 O2 LIG 1 141.005 138.634 180.493 1.00 1.70 LIG
603ATOM 7813 N LIG 1 144.402 135.428 181.015 1.00 1.85 LIG
604ATOM 7814 N1 LIG 1 146.023 136.877 181.291 1.00 1.85 LIG
605ATOM 7815 N2 LIG 1 142.573 137.024 180.752 1.00 1.85 LIG
606ATOM 7816 N3 LIG 1 143.155 139.264 180.947 1.00 1.85 LIG
607ATOM 7817 C LIG 1 143.869 136.669 180.960 1.00 2.09 LIG
608ATOM 7818 C1 LIG 1 144.846 137.540 181.135 1.00 2.09 LIG
609ATOM 7819 C2 LIG 1 144.485 138.989 181.221 1.00 2.00 LIG
610ATOM 7820 C3 LIG 1 145.750 135.540 181.224 1.00 2.00 LIG
611ATOM 7821 C4 LIG 1 142.164 138.339 180.714 1.00 2.00 LIG
612ATOM 7822 H LIG 1 143.895 134.560 180.953 1.00 0.22 LIG
613ATOM 7823 H1 LIG 1 146.915 137.308 181.515 1.00 0.22 LIG
614ATOM 7824 H2 LIG 1 141.872 136.310 180.630 1.00 0.22 LIG
615ATOM 7825 H3 LIG 1 142.881 140.235 180.967 1.00 0.22 LIG
616TER
617REMARK FILE_NAME : seed-1-0-0-1-2.crd
618REMARK CLUSTER_NUM : 7
619REMARK CLUSTER_MEMBER : 1
620REMARK MEMBER_ENERGY : -103.071201
621REMARK MEMBER_SCORE : -103.071201
622REMARK SP-dG : -5.7768
623REMARK Polar : 7.7780
624REMARK Nonpolar : -23.9197
625REMARK Inter : -16.1417
626REMARK Polar15 : -12.2528
627REMARK RMSD : 270.8140
628ATOM 7810 O LIG 1 142.262 147.643 174.454 1.00 1.70 LIG
629ATOM 7811 O1 LIG 1 140.767 152.674 175.478 1.00 1.70 LIG
630ATOM 7812 O2 LIG 1 141.435 146.762 178.850 1.00 1.70 LIG
631ATOM 7813 N LIG 1 140.563 150.967 177.008 1.00 1.85 LIG
632ATOM 7814 N1 LIG 1 141.275 150.459 174.994 1.00 1.85 LIG
633ATOM 7815 N2 LIG 1 140.802 148.759 178.014 1.00 1.85 LIG
634ATOM 7816 N3 LIG 1 141.630 147.104 176.598 1.00 1.85 LIG
635ATOM 7817 C LIG 1 140.807 149.637 176.974 1.00 2.09 LIG
636ATOM 7818 C1 LIG 1 141.218 149.331 175.754 1.00 2.09 LIG
637ATOM 7819 C2 LIG 1 141.721 147.950 175.503 1.00 2.00 LIG
638ATOM 7820 C3 LIG 1 140.851 151.497 175.778 1.00 2.00 LIG
639ATOM 7821 C4 LIG 1 141.243 147.460 177.873 1.00 2.00 LIG
640ATOM 7822 H LIG 1 140.257 151.492 177.813 1.00 0.22 LIG
641ATOM 7823 H1 LIG 1 141.643 150.520 174.043 1.00 0.22 LIG
642ATOM 7824 H2 LIG 1 140.530 149.074 178.932 1.00 0.22 LIG
643ATOM 7825 H3 LIG 1 141.963 146.158 176.481 1.00 0.22 LIG
644TER
645REMARK FILE_NAME : seed-2-2-0-3-0.crd
646REMARK CLUSTER_NUM : 8
647REMARK CLUSTER_MEMBER : 1
648REMARK MEMBER_ENERGY : -103.024802
649REMARK MEMBER_SCORE : -103.024802
650REMARK SP-dG : -5.8392
651REMARK Polar : 10.4043
652REMARK Nonpolar : -26.2780
653REMARK Inter : -15.8737
654REMARK Polar15 : -10.6716
655REMARK RMSD : 269.3879
656ATOM 7810 O LIG 1 144.565 136.213 182.758 1.00 1.70 LIG
657ATOM 7811 O1 LIG 1 141.840 137.101 178.347 1.00 1.70 LIG
658ATOM 7812 O2 LIG 1 143.397 140.446 184.117 1.00 1.70 LIG
659ATOM 7813 N LIG 1 142.272 138.788 179.875 1.00 1.85 LIG
660ATOM 7814 N1 LIG 1 143.152 136.807 180.210 1.00 1.85 LIG
661ATOM 7815 N2 LIG 1 142.953 139.812 181.987 1.00 1.85 LIG
662ATOM 7816 N3 LIG 1 144.072 138.377 183.437 1.00 1.85 LIG
663ATOM 7817 C LIG 1 142.924 138.819 181.055 1.00 2.09 LIG
664ATOM 7818 C1 LIG 1 143.464 137.627 181.239 1.00 2.09 LIG
665ATOM 7819 C2 LIG 1 144.108 137.324 182.538 1.00 2.00 LIG
666ATOM 7820 C3 LIG 1 142.393 137.534 179.341 1.00 2.00 LIG
667ATOM 7821 C4 LIG 1 143.506 139.618 183.235 1.00 2.00 LIG
668ATOM 7822 H LIG 1 141.751 139.554 179.464 1.00 0.22 LIG
669ATOM 7823 H1 LIG 1 143.388 135.827 180.143 1.00 0.22 LIG
670ATOM 7824 H2 LIG 1 142.488 140.691 181.807 1.00 0.22 LIG
671ATOM 7825 H3 LIG 1 144.478 138.212 184.348 1.00 0.22 LIG
672TER
673REMARK FILE_NAME : seed-2-15-0-3-0.crd
674REMARK CLUSTER_NUM : 8
675REMARK CLUSTER_MEMBER : 2
676REMARK MEMBER_ENERGY : -91.477142
677REMARK MEMBER_SCORE : -91.477142
678REMARK SP-dG : -4.8766
679REMARK Polar : 9.3855
680REMARK Nonpolar : -15.4436
681REMARK Inter : -6.0581
682REMARK Polar15 : -1.3654
683REMARK RMSD : 269.3929
684ATOM 7810 O LIG 1 142.009 138.389 183.183 1.00 1.70 LIG
685ATOM 7811 O1 LIG 1 141.772 137.040 178.208 1.00 1.70 LIG
686ATOM 7812 O2 LIG 1 145.719 140.911 182.273 1.00 1.70 LIG
687ATOM 7813 N LIG 1 143.385 138.527 178.992 1.00 1.85 LIG
688ATOM 7814 N1 LIG 1 142.114 137.473 180.425 1.00 1.85 LIG
689ATOM 7815 N2 LIG 1 144.682 139.798 180.624 1.00 1.85 LIG
690ATOM 7816 N3 LIG 1 143.980 139.554 182.835 1.00 1.85 LIG
691ATOM 7817 C LIG 1 143.745 138.905 180.233 1.00 2.09 LIG
692ATOM 7818 C1 LIG 1 142.974 138.262 181.084 1.00 2.09 LIG
693ATOM 7819 C2 LIG 1 142.963 138.686 182.492 1.00 2.00 LIG
694ATOM 7820 C3 LIG 1 142.367 137.617 179.100 1.00 2.00 LIG
695ATOM 7821 C4 LIG 1 144.862 140.128 181.944 1.00 2.00 LIG
696ATOM 7822 H LIG 1 143.775 138.886 178.133 1.00 0.22 LIG
697ATOM 7823 H1 LIG 1 141.374 136.928 180.844 1.00 0.22 LIG
698ATOM 7824 H2 LIG 1 145.299 140.230 179.946 1.00 0.22 LIG
699ATOM 7825 H3 LIG 1 144.055 139.851 183.797 1.00 0.22 LIG
700TER
701REMARK FILE_NAME : seed-2-12-0-2-0.crd
702REMARK CLUSTER_NUM : 9
703REMARK CLUSTER_MEMBER : 1
704REMARK MEMBER_ENERGY : -102.785014
705REMARK MEMBER_SCORE : -102.785014
706REMARK SP-dG : -5.8387
707REMARK Polar : 11.2806
708REMARK Nonpolar : -26.8404
709REMARK Inter : -15.5597
710REMARK Polar15 : -9.9194
711REMARK RMSD : 268.8921
712ATOM 7810 O LIG 1 147.393 135.095 180.526 1.00 1.70 LIG
713ATOM 7811 O1 LIG 1 143.538 132.011 182.492 1.00 1.70 LIG
714ATOM 7812 O2 LIG 1 144.641 138.701 181.293 1.00 1.70 LIG
715ATOM 7813 N LIG 1 143.431 134.317 182.511 1.00 1.85 LIG
716ATOM 7814 N1 LIG 1 145.196 133.368 181.624 1.00 1.85 LIG
717ATOM 7815 N2 LIG 1 144.000 136.644 182.016 1.00 1.85 LIG
718ATOM 7816 N3 LIG 1 146.041 136.931 180.941 1.00 1.85 LIG
719ATOM 7817 C LIG 1 144.224 135.299 182.039 1.00 2.09 LIG
720ATOM 7818 C1 LIG 1 145.291 134.720 181.519 1.00 2.09 LIG
721ATOM 7819 C2 LIG 1 146.362 135.583 180.964 1.00 2.00 LIG
722ATOM 7820 C3 LIG 1 144.008 133.108 182.249 1.00 2.00 LIG
723ATOM 7821 C4 LIG 1 144.889 137.518 181.427 1.00 2.00 LIG
724ATOM 7822 H LIG 1 142.572 134.463 183.024 1.00 0.22 LIG
725ATOM 7823 H1 LIG 1 145.878 132.693 181.306 1.00 0.22 LIG
726ATOM 7824 H2 LIG 1 143.169 137.033 182.440 1.00 0.22 LIG
727ATOM 7825 H3 LIG 1 146.734 137.566 180.568 1.00 0.22 LIG
728TER
729REMARK FILE_NAME : seed-2-6-0-3-0.crd
730REMARK CLUSTER_NUM : 9
731REMARK CLUSTER_MEMBER : 2
732REMARK MEMBER_ENERGY : -91.084448
733REMARK MEMBER_SCORE : -91.084448
734REMARK SP-dG : -4.8811
735REMARK Polar : 12.1802
736REMARK Nonpolar : -17.2997
737REMARK Inter : -5.1195
738REMARK Polar15 : 0.9706
739REMARK RMSD : 268.5016
740ATOM 7810 O LIG 1 145.987 134.652 184.211 1.00 1.70 LIG
741ATOM 7811 O1 LIG 1 142.512 131.427 181.827 1.00 1.70 LIG
742ATOM 7812 O2 LIG 1 145.545 137.486 180.639 1.00 1.70 LIG
743ATOM 7813 N LIG 1 143.426 133.294 180.821 1.00 1.85 LIG
744ATOM 7814 N1 LIG 1 143.886 132.922 182.933 1.00 1.85 LIG
745ATOM 7815 N2 LIG 1 144.545 135.464 180.616 1.00 1.85 LIG
746ATOM 7816 N3 LIG 1 145.658 136.173 182.510 1.00 1.85 LIG
747ATOM 7817 C LIG 1 144.172 134.326 181.266 1.00 2.09 LIG
748ATOM 7818 C1 LIG 1 144.462 134.083 182.527 1.00 2.09 LIG
749ATOM 7819 C2 LIG 1 145.397 135.009 183.209 1.00 2.00 LIG
750ATOM 7820 C3 LIG 1 143.205 132.427 181.861 1.00 2.00 LIG
751ATOM 7821 C4 LIG 1 145.270 136.458 181.224 1.00 2.00 LIG
752ATOM 7822 H LIG 1 143.025 133.217 179.901 1.00 0.22 LIG
753ATOM 7823 H1 LIG 1 143.914 132.539 183.869 1.00 0.22 LIG
754ATOM 7824 H2 LIG 1 144.266 135.629 179.660 1.00 0.22 LIG
755ATOM 7825 H3 LIG 1 146.244 136.876 182.953 1.00 0.22 LIG
756TER
757REMARK FILE_NAME : seed-1-11-0-3-0.crd
758REMARK CLUSTER_NUM : 9
759REMARK CLUSTER_MEMBER : 3
760REMARK MEMBER_ENERGY : -91.046163
761REMARK MEMBER_SCORE : -91.046163
762REMARK SP-dG : -4.8838
763REMARK Polar : 12.1514
764REMARK Nonpolar : -17.3097
765REMARK Inter : -5.1583
766REMARK Polar15 : 0.9174
767REMARK RMSD : 268.5035
768ATOM 7810 O LIG 1 145.989 134.655 184.210 1.00 1.70 LIG
769ATOM 7811 O1 LIG 1 142.512 131.432 181.825 1.00 1.70 LIG
770ATOM 7812 O2 LIG 1 145.555 137.485 180.635 1.00 1.70 LIG
771ATOM 7813 N LIG 1 143.436 133.293 180.817 1.00 1.85 LIG
772ATOM 7814 N1 LIG 1 143.885 132.927 182.931 1.00 1.85 LIG
773ATOM 7815 N2 LIG 1 144.562 135.460 180.610 1.00 1.85 LIG
774ATOM 7816 N3 LIG 1 145.660 136.176 182.509 1.00 1.85 LIG
775ATOM 7817 C LIG 1 144.182 134.325 181.261 1.00 2.09 LIG
776ATOM 7818 C1 LIG 1 144.467 134.085 182.524 1.00 2.09 LIG
777ATOM 7819 C2 LIG 1 145.399 135.012 183.208 1.00 2.00 LIG
778ATOM 7820 C3 LIG 1 143.208 132.431 181.859 1.00 2.00 LIG
779ATOM 7821 C4 LIG 1 145.280 136.457 181.220 1.00 2.00 LIG
780ATOM 7822 H LIG 1 143.039 133.214 179.894 1.00 0.22 LIG
781ATOM 7823 H1 LIG 1 143.908 132.548 183.870 1.00 0.22 LIG
782ATOM 7824 H2 LIG 1 144.291 135.621 179.650 1.00 0.22 LIG
783ATOM 7825 H3 LIG 1 146.242 136.881 182.954 1.00 0.22 LIG
784TER
785REMARK FILE_NAME : seed-2-20-0-2-3.crd
786REMARK CLUSTER_NUM : 9
787REMARK CLUSTER_MEMBER : 4
788REMARK MEMBER_ENERGY : -84.553908
789REMARK MEMBER_SCORE : -84.553908
790REMARK SP-dG : -4.4334
791REMARK Polar : 16.4315
792REMARK Nonpolar : -15.3174
793REMARK Inter : 1.1141
794REMARK Polar15 : 9.3298
795REMARK RMSD : 268.6574
796ATOM 7810 O LIG 1 145.460 136.114 184.063 1.00 1.70 LIG
797ATOM 7811 O1 LIG 1 143.286 131.785 182.090 1.00 1.70 LIG
798ATOM 7812 O2 LIG 1 143.795 138.424 180.445 1.00 1.70 LIG
799ATOM 7813 N LIG 1 143.476 133.736 180.873 1.00 1.85 LIG
800ATOM 7814 N1 LIG 1 144.372 133.666 182.867 1.00 1.85 LIG
801ATOM 7815 N2 LIG 1 143.648 136.170 180.529 1.00 1.85 LIG
802ATOM 7816 N3 LIG 1 144.633 137.326 182.273 1.00 1.85 LIG
803ATOM 7817 C LIG 1 143.881 134.990 181.181 1.00 2.09 LIG
804ATOM 7818 C1 LIG 1 144.455 134.921 182.360 1.00 2.09 LIG
805ATOM 7819 C2 LIG 1 144.890 136.173 182.995 1.00 2.00 LIG
806ATOM 7820 C3 LIG 1 143.705 132.919 181.947 1.00 2.00 LIG
807ATOM 7821 C4 LIG 1 144.023 137.390 181.043 1.00 2.00 LIG
808ATOM 7822 H LIG 1 142.918 133.488 180.072 1.00 0.22 LIG
809ATOM 7823 H1 LIG 1 144.583 133.414 183.824 1.00 0.22 LIG
810ATOM 7824 H2 LIG 1 143.178 136.180 179.636 1.00 0.22 LIG
811ATOM 7825 H3 LIG 1 144.971 138.189 182.682 1.00 0.22 LIG
812TER
813REMARK FILE_NAME : seed-1-1-0-2-2.crd
814REMARK CLUSTER_NUM : 10
815REMARK CLUSTER_MEMBER : 1
816REMARK MEMBER_ENERGY : -101.853592
817REMARK MEMBER_SCORE : -101.853592
818REMARK SP-dG : -5.5930
819REMARK Polar : 5.9604
820REMARK Nonpolar : -20.8012
821REMARK Inter : -14.8408
822REMARK Polar15 : -11.8606
823REMARK RMSD : 270.4873
824ATOM 7810 O LIG 1 141.053 151.411 176.288 1.00 1.70 LIG
825ATOM 7811 O1 LIG 1 138.364 148.678 179.952 1.00 1.70 LIG
826ATOM 7812 O2 LIG 1 142.014 147.443 174.221 1.00 1.70 LIG
827ATOM 7813 N LIG 1 139.301 147.665 178.085 1.00 1.85 LIG
828ATOM 7814 N1 LIG 1 139.586 149.825 178.378 1.00 1.85 LIG
829ATOM 7815 N2 LIG 1 140.629 147.427 176.038 1.00 1.85 LIG
830ATOM 7816 N3 LIG 1 141.479 149.425 175.184 1.00 1.85 LIG
831ATOM 7817 C LIG 1 140.077 148.118 177.077 1.00 2.09 LIG
832ATOM 7818 C1 LIG 1 140.244 149.417 177.262 1.00 2.09 LIG
833ATOM 7819 C2 LIG 1 140.946 150.197 176.207 1.00 2.00 LIG
834ATOM 7820 C3 LIG 1 138.985 148.716 178.905 1.00 2.00 LIG
835ATOM 7821 C4 LIG 1 141.401 148.050 175.077 1.00 2.00 LIG
836ATOM 7822 H LIG 1 138.925 146.715 178.159 1.00 0.22 LIG
837ATOM 7823 H1 LIG 1 139.519 150.768 178.735 1.00 0.22 LIG
838ATOM 7824 H2 LIG 1 140.470 146.427 175.974 1.00 0.22 LIG
839ATOM 7825 H3 LIG 1 141.997 149.893 174.448 1.00 0.22 LIG
840TER
841REMARK FILE_NAME : seed-1-0-0-2-2.crd
842REMARK CLUSTER_NUM : 10
843REMARK CLUSTER_MEMBER : 2
844REMARK MEMBER_ENERGY : -95.150688
845REMARK MEMBER_SCORE : -95.150688
846REMARK SP-dG : -5.1979
847REMARK Polar : 13.8445
848REMARK Nonpolar : -21.7254
849REMARK Inter : -7.8808
850REMARK Polar15 : -0.9586
851REMARK RMSD : 270.9258
852ATOM 7810 O LIG 1 142.000 150.111 178.946 1.00 1.70 LIG
853ATOM 7811 O1 LIG 1 136.787 149.539 179.552 1.00 1.70 LIG
854ATOM 7812 O2 LIG 1 142.032 146.326 176.404 1.00 1.70 LIG
855ATOM 7813 N LIG 1 138.046 148.130 178.200 1.00 1.85 LIG
856ATOM 7814 N1 LIG 1 139.019 149.875 179.106 1.00 1.85 LIG
857ATOM 7815 N2 LIG 1 140.019 147.142 177.147 1.00 1.85 LIG
858ATOM 7816 N3 LIG 1 142.011 148.255 177.582 1.00 1.85 LIG
859ATOM 7817 C LIG 1 139.344 148.108 177.835 1.00 2.09 LIG
860ATOM 7818 C1 LIG 1 139.919 149.167 178.373 1.00 2.09 LIG
861ATOM 7819 C2 LIG 1 141.398 149.255 178.320 1.00 2.00 LIG
862ATOM 7820 C3 LIG 1 137.820 149.225 178.989 1.00 2.00 LIG
863ATOM 7821 C4 LIG 1 141.387 147.181 176.981 1.00 2.00 LIG
864ATOM 7822 H LIG 1 137.404 147.358 178.015 1.00 0.22 LIG
865ATOM 7823 H1 LIG 1 139.208 150.678 179.691 1.00 0.22 LIG
866ATOM 7824 H2 LIG 1 139.504 146.327 176.818 1.00 0.22 LIG
867ATOM 7825 H3 LIG 1 143.016 148.271 177.509 1.00 0.22 LIG
868TER
869REMARK FILE_NAME : seed-1-12-0-2-3.crd
870REMARK CLUSTER_NUM : 11
871REMARK CLUSTER_MEMBER : 1
872REMARK MEMBER_ENERGY : -101.767752
873REMARK MEMBER_SCORE : -101.767752
874REMARK SP-dG : -5.8782
875REMARK Polar : 14.4651
876REMARK Nonpolar : -29.3173
877REMARK Inter : -14.8522
878REMARK Polar15 : -7.6196
879REMARK RMSD : 268.8619
880ATOM 7810 O LIG 1 144.679 136.972 181.772 1.00 1.70 LIG
881ATOM 7811 O1 LIG 1 149.127 134.456 180.109 1.00 1.70 LIG
882ATOM 7812 O2 LIG 1 142.951 132.824 182.636 1.00 1.70 LIG
883ATOM 7813 N LIG 1 147.254 133.363 180.864 1.00 1.85 LIG
884ATOM 7814 N1 LIG 1 147.285 135.554 181.016 1.00 1.85 LIG
885ATOM 7815 N2 LIG 1 145.012 133.006 181.750 1.00 1.85 LIG
886ATOM 7816 N3 LIG 1 143.864 134.918 182.384 1.00 1.85 LIG
887ATOM 7817 C LIG 1 146.077 133.768 181.385 1.00 2.09 LIG
888ATOM 7818 C1 LIG 1 146.098 135.085 181.478 1.00 2.09 LIG
889ATOM 7819 C2 LIG 1 144.857 135.778 181.937 1.00 2.00 LIG
890ATOM 7820 C3 LIG 1 148.026 134.469 180.629 1.00 2.00 LIG
891ATOM 7821 C4 LIG 1 143.874 133.541 182.301 1.00 2.00 LIG
892ATOM 7822 H LIG 1 147.523 132.412 180.665 1.00 0.22 LIG
893ATOM 7823 H1 LIG 1 147.560 136.532 180.961 1.00 0.22 LIG
894ATOM 7824 H2 LIG 1 145.058 132.003 181.653 1.00 0.22 LIG
895ATOM 7825 H3 LIG 1 143.038 135.351 182.772 1.00 0.22 LIG
896TER
897REMARK FILE_NAME : seed-1-2-1-2-3.crd
898REMARK CLUSTER_NUM : 11
899REMARK CLUSTER_MEMBER : 2
900REMARK MEMBER_ENERGY : -100.853479
901REMARK MEMBER_SCORE : -100.853479
902REMARK SP-dG : -5.8105
903REMARK Polar : 14.7666
904REMARK Nonpolar : -28.7969
905REMARK Inter : -14.0303
906REMARK Polar15 : -6.6470
907REMARK RMSD : 269.0119
908ATOM 7810 O LIG 1 144.562 136.888 182.223 1.00 1.70 LIG
909ATOM 7811 O1 LIG 1 149.261 134.942 180.490 1.00 1.70 LIG
910ATOM 7812 O2 LIG 1 143.054 132.583 182.229 1.00 1.70 LIG
911ATOM 7813 N LIG 1 147.430 133.634 180.930 1.00 1.85 LIG
912ATOM 7814 N1 LIG 1 147.305 135.765 181.446 1.00 1.85 LIG
913ATOM 7815 N2 LIG 1 145.168 133.013 181.575 1.00 1.85 LIG
914ATOM 7816 N3 LIG 1 143.859 134.723 182.430 1.00 1.85 LIG
915ATOM 7817 C LIG 1 146.203 133.880 181.431 1.00 2.09 LIG
916ATOM 7818 C1 LIG 1 146.132 135.159 181.750 1.00 2.09 LIG
917ATOM 7819 C2 LIG 1 144.819 135.698 182.209 1.00 2.00 LIG
918ATOM 7820 C3 LIG 1 148.137 134.805 180.932 1.00 2.00 LIG
919ATOM 7821 C4 LIG 1 143.958 133.388 182.107 1.00 2.00 LIG
920ATOM 7822 H LIG 1 147.776 132.753 180.585 1.00 0.22 LIG
921ATOM 7823 H1 LIG 1 147.511 136.757 181.541 1.00 0.22 LIG
922ATOM 7824 H2 LIG 1 145.283 132.051 181.297 1.00 0.22 LIG
923ATOM 7825 H3 LIG 1 142.983 135.051 182.809 1.00 0.22 LIG
924TER
925REMARK FILE_NAME : seed-1-9-1-2-0.crd
926REMARK CLUSTER_NUM : 11
927REMARK CLUSTER_MEMBER : 3
928REMARK MEMBER_ENERGY : -91.711956
929REMARK MEMBER_SCORE : -91.711956
930REMARK SP-dG : -5.2777
931REMARK Polar : 15.6323
932REMARK Nonpolar : -23.7249
933REMARK Inter : -8.0926
934REMARK Polar15 : -0.2765
935REMARK RMSD : 269.0927
936ATOM 7810 O LIG 1 145.952 134.794 184.203 1.00 1.70 LIG
937ATOM 7811 O1 LIG 1 149.675 134.801 180.357 1.00 1.70 LIG
938ATOM 7812 O2 LIG 1 143.185 132.813 181.326 1.00 1.70 LIG
939ATOM 7813 N LIG 1 147.613 133.824 180.223 1.00 1.85 LIG
940ATOM 7814 N1 LIG 1 148.022 135.060 181.979 1.00 1.85 LIG
941ATOM 7815 N2 LIG 1 145.267 133.360 180.658 1.00 1.85 LIG
942ATOM 7816 N3 LIG 1 144.423 134.230 182.633 1.00 1.85 LIG
943ATOM 7817 C LIG 1 146.474 133.920 180.932 1.00 2.09 LIG
944ATOM 7818 C1 LIG 1 146.719 134.667 181.989 1.00 2.09 LIG
945ATOM 7819 C2 LIG 1 145.656 134.719 183.030 1.00 2.00 LIG
946ATOM 7820 C3 LIG 1 148.572 134.585 180.822 1.00 2.00 LIG
947ATOM 7821 C4 LIG 1 144.195 133.465 181.512 1.00 2.00 LIG
948ATOM 7822 H LIG 1 147.704 133.384 179.324 1.00 0.22 LIG
949ATOM 7823 H1 LIG 1 148.497 135.638 182.670 1.00 0.22 LIG
950ATOM 7824 H2 LIG 1 145.165 132.776 179.841 1.00 0.22 LIG
951ATOM 7825 H3 LIG 1 143.709 134.238 183.351 1.00 0.22 LIG
952TER
953REMARK FILE_NAME : seed-2-10-0-2-2.crd
954REMARK CLUSTER_NUM : 11
955REMARK CLUSTER_MEMBER : 4
956REMARK MEMBER_ENERGY : -87.917276
957REMARK MEMBER_SCORE : -87.917276
958REMARK SP-dG : -5.1483
959REMARK Polar : 15.6376
960REMARK Nonpolar : -22.3605
961REMARK Inter : -6.7228
962REMARK Polar15 : 1.0960
963REMARK RMSD : 269.0577
964ATOM 7810 O LIG 1 145.868 137.076 181.200 1.00 1.70 LIG
965ATOM 7811 O1 LIG 1 149.290 133.322 183.092 1.00 1.70 LIG
966ATOM 7812 O2 LIG 1 143.164 133.449 180.550 1.00 1.70 LIG
967ATOM 7813 N LIG 1 147.584 132.885 181.676 1.00 1.85 LIG
968ATOM 7814 N1 LIG 1 148.026 134.998 182.067 1.00 1.85 LIG
969ATOM 7815 N2 LIG 1 145.331 133.151 180.944 1.00 1.85 LIG
970ATOM 7816 N3 LIG 1 144.460 135.289 181.060 1.00 1.85 LIG
971ATOM 7817 C LIG 1 146.554 133.626 181.251 1.00 2.09 LIG
972ATOM 7818 C1 LIG 1 146.827 134.904 181.434 1.00 2.09 LIG
973ATOM 7819 C2 LIG 1 145.698 135.875 181.285 1.00 2.00 LIG
974ATOM 7820 C3 LIG 1 148.464 133.717 182.291 1.00 2.00 LIG
975ATOM 7821 C4 LIG 1 144.229 133.944 180.860 1.00 2.00 LIG
976ATOM 7822 H LIG 1 147.564 131.887 181.811 1.00 0.22 LIG
977ATOM 7823 H1 LIG 1 148.403 135.830 182.516 1.00 0.22 LIG
978ATOM 7824 H2 LIG 1 145.195 132.156 180.848 1.00 0.22 LIG
979ATOM 7825 H3 LIG 1 143.683 135.925 180.959 1.00 0.22 LIG
980TER
981REMARK FILE_NAME : seed-1-16-0-2-3.crd
982REMARK CLUSTER_NUM : 11
983REMARK CLUSTER_MEMBER : 5
984REMARK MEMBER_ENERGY : -86.981774
985REMARK MEMBER_SCORE : -86.981774
986REMARK SP-dG : -5.0118
987REMARK Polar : 17.9671
988REMARK Nonpolar : -22.4252
989REMARK Inter : -4.4581
990REMARK Polar15 : 4.5254
991REMARK RMSD : 269.0436
992ATOM 7810 O LIG 1 145.100 136.284 183.139 1.00 1.70 LIG
993ATOM 7811 O1 LIG 1 149.230 133.237 182.964 1.00 1.70 LIG
994ATOM 7812 O2 LIG 1 143.091 133.199 180.463 1.00 1.70 LIG
995ATOM 7813 N LIG 1 147.585 133.026 181.387 1.00 1.85 LIG
996ATOM 7814 N1 LIG 1 147.677 134.882 182.535 1.00 1.85 LIG
997ATOM 7815 N2 LIG 1 145.321 133.235 180.629 1.00 1.85 LIG
998ATOM 7816 N3 LIG 1 144.086 134.914 181.629 1.00 1.85 LIG
999ATOM 7817 C LIG 1 146.452 133.725 181.179 1.00 2.09 LIG
1000ATOM 7818 C1 LIG 1 146.505 134.858 181.857 1.00 2.09 LIG
1001ATOM 7819 C2 LIG 1 145.196 135.475 182.238 1.00 2.00 LIG
1002ATOM 7820 C3 LIG 1 148.333 133.713 182.296 1.00 2.00 LIG
1003ATOM 7821 C4 LIG 1 144.086 133.771 180.865 1.00 2.00 LIG
1004ATOM 7822 H LIG 1 147.737 132.062 181.134 1.00 0.22 LIG
1005ATOM 7823 H1 LIG 1 147.927 135.552 183.254 1.00 0.22 LIG
1006ATOM 7824 H2 LIG 1 145.350 132.339 180.166 1.00 0.22 LIG
1007ATOM 7825 H3 LIG 1 143.195 135.292 181.916 1.00 0.22 LIG
1008TER
1009REMARK FILE_NAME : seed-2-14-1-0-3.crd
1010REMARK CLUSTER_NUM : 12
1011REMARK CLUSTER_MEMBER : 1
1012REMARK MEMBER_ENERGY : -101.724762
1013REMARK MEMBER_SCORE : -101.724762
1014REMARK SP-dG : -5.8202
1015REMARK Polar : 12.4220
1016REMARK Nonpolar : -27.3827
1017REMARK Inter : -14.9607
1018REMARK Polar15 : -8.7496
1019REMARK RMSD : 269.4570
1020ATOM 7810 O LIG 1 144.151 135.717 182.223 1.00 1.70 LIG
1021ATOM 7811 O1 LIG 1 143.447 140.572 184.329 1.00 1.70 LIG
1022ATOM 7812 O2 LIG 1 142.006 137.247 178.537 1.00 1.70 LIG
1023ATOM 7813 N LIG 1 143.062 140.122 182.106 1.00 1.85 LIG
1024ATOM 7814 N1 LIG 1 143.951 138.548 183.352 1.00 1.85 LIG
1025ATOM 7815 N2 LIG 1 142.612 138.779 180.122 1.00 1.85 LIG
1026ATOM 7816 N3 LIG 1 143.170 136.535 180.340 1.00 1.85 LIG
1027ATOM 7817 C LIG 1 143.142 139.002 181.362 1.00 2.09 LIG
1028ATOM 7818 C1 LIG 1 143.700 138.064 182.112 1.00 2.09 LIG
1029ATOM 7819 C2 LIG 1 143.730 136.672 181.593 1.00 2.00 LIG
1030ATOM 7820 C3 LIG 1 143.535 139.845 183.360 1.00 2.00 LIG
1031ATOM 7821 C4 LIG 1 142.584 137.518 179.572 1.00 2.00 LIG
1032ATOM 7822 H LIG 1 142.622 140.988 181.834 1.00 0.22 LIG
1033ATOM 7823 H1 LIG 1 144.298 138.028 184.151 1.00 0.22 LIG
1034ATOM 7824 H2 LIG 1 142.171 139.540 179.620 1.00 0.22 LIG
1035ATOM 7825 H3 LIG 1 143.146 135.601 179.969 1.00 0.22 LIG
1036TER
1037REMARK FILE_NAME : seed-1-5-1-2-2.crd
1038REMARK CLUSTER_NUM : 12
1039REMARK CLUSTER_MEMBER : 2
1040REMARK MEMBER_ENERGY : -95.754811
1041REMARK MEMBER_SCORE : -95.754811
1042REMARK SP-dG : -5.2841
1043REMARK Polar : 8.7570
1044REMARK Nonpolar : -19.3447
1045REMARK Inter : -10.5877
1046REMARK Polar15 : -6.2092
1047REMARK RMSD : 269.1675
1048ATOM 7810 O LIG 1 143.873 135.967 182.126 1.00 1.70 LIG
1049ATOM 7811 O1 LIG 1 145.622 140.890 182.215 1.00 1.70 LIG
1050ATOM 7812 O2 LIG 1 141.702 137.004 178.277 1.00 1.70 LIG
1051ATOM 7813 N LIG 1 143.951 140.266 180.776 1.00 1.85 LIG
1052ATOM 7814 N1 LIG 1 144.494 138.911 182.417 1.00 1.85 LIG
1053ATOM 7815 N2 LIG 1 142.648 138.702 179.469 1.00 1.85 LIG
1054ATOM 7816 N3 LIG 1 142.748 136.517 180.228 1.00 1.85 LIG
1055ATOM 7817 C LIG 1 143.326 139.093 180.581 1.00 2.09 LIG
1056ATOM 7818 C1 LIG 1 143.644 138.282 181.580 1.00 2.09 LIG
1057ATOM 7819 C2 LIG 1 143.442 136.826 181.376 1.00 2.00 LIG
1058ATOM 7820 C3 LIG 1 144.732 140.139 181.887 1.00 2.00 LIG
1059ATOM 7821 C4 LIG 1 142.316 137.390 179.254 1.00 2.00 LIG
1060ATOM 7822 H LIG 1 144.014 141.026 180.115 1.00 0.22 LIG
1061ATOM 7823 H1 LIG 1 145.089 138.477 183.120 1.00 0.22 LIG
1062ATOM 7824 H2 LIG 1 142.425 139.386 178.753 1.00 0.22 LIG
1063ATOM 7825 H3 LIG 1 142.564 135.540 180.077 1.00 0.22 LIG
1064TER
1065REMARK FILE_NAME : seed-2-0-0-3-1.crd
1066REMARK CLUSTER_NUM : 13
1067REMARK CLUSTER_MEMBER : 1
1068REMARK MEMBER_ENERGY : -100.901771
1069REMARK MEMBER_SCORE : -100.901771
1070REMARK SP-dG : -5.6806
1071REMARK Polar : 8.4445
1072REMARK Nonpolar : -23.3336
1073REMARK Inter : -14.8892
1074REMARK Polar15 : -10.6669
1075REMARK RMSD : 270.5114
1076ATOM 7810 O LIG 1 139.897 148.193 178.886 1.00 1.70 LIG
1077ATOM 7811 O1 LIG 1 140.938 152.193 175.592 1.00 1.70 LIG
1078ATOM 7812 O2 LIG 1 142.324 145.470 176.168 1.00 1.70 LIG
1079ATOM 7813 N LIG 1 141.548 150.001 175.113 1.00 1.85 LIG
1080ATOM 7814 N1 LIG 1 140.448 150.416 176.971 1.00 1.85 LIG
1081ATOM 7815 N2 LIG 1 141.906 147.597 175.483 1.00 1.85 LIG
1082ATOM 7816 N3 LIG 1 140.850 146.726 177.371 1.00 1.85 LIG
1083ATOM 7817 C LIG 1 141.389 148.827 175.770 1.00 2.09 LIG
1084ATOM 7818 C1 LIG 1 140.708 149.085 176.873 1.00 2.09 LIG
1085ATOM 7819 C2 LIG 1 140.380 147.962 177.789 1.00 2.00 LIG
1086ATOM 7820 C3 LIG 1 140.969 151.004 175.851 1.00 2.00 LIG
1087ATOM 7821 C4 LIG 1 141.699 146.504 176.306 1.00 2.00 LIG
1088ATOM 7822 H LIG 1 142.035 150.130 174.228 1.00 0.22 LIG
1089ATOM 7823 H1 LIG 1 139.941 150.873 177.718 1.00 0.22 LIG
1090ATOM 7824 H2 LIG 1 142.500 147.478 174.675 1.00 0.22 LIG
1091ATOM 7825 H3 LIG 1 140.611 145.909 177.928 1.00 0.22 LIG
1092TER
1093REMARK FILE_NAME : seed-1-0-0-1-1.crd
1094REMARK CLUSTER_NUM : 14
1095REMARK CLUSTER_MEMBER : 1
1096REMARK MEMBER_ENERGY : -100.629548
1097REMARK MEMBER_SCORE : -100.629548
1098REMARK SP-dG : -5.5925
1099REMARK Polar : 9.1742
1100REMARK Nonpolar : -22.8749
1101REMARK Inter : -13.7006
1102REMARK Polar15 : -9.1135
1103REMARK RMSD : 270.6208
1104ATOM 7810 O LIG 1 140.984 151.084 177.223 1.00 1.70 LIG
1105ATOM 7811 O1 LIG 1 142.872 146.318 175.643 1.00 1.70 LIG
1106ATOM 7812 O2 LIG 1 137.828 148.840 179.602 1.00 1.70 LIG
1107ATOM 7813 N LIG 1 140.931 146.551 176.895 1.00 1.85 LIG
1108ATOM 7814 N1 LIG 1 141.979 148.361 176.218 1.00 1.85 LIG
1109ATOM 7815 N2 LIG 1 139.195 147.641 178.219 1.00 1.85 LIG
1110ATOM 7816 N3 LIG 1 139.350 149.953 178.352 1.00 1.85 LIG
1111ATOM 7817 C LIG 1 140.275 147.622 177.388 1.00 2.09 LIG
1112ATOM 7818 C1 LIG 1 140.908 148.708 176.981 1.00 2.09 LIG
1113ATOM 7819 C2 LIG 1 140.435 150.028 177.494 1.00 2.00 LIG
1114ATOM 7820 C3 LIG 1 142.007 146.993 176.169 1.00 2.00 LIG
1115ATOM 7821 C4 LIG 1 138.696 148.807 178.751 1.00 2.00 LIG
1116ATOM 7822 H LIG 1 140.663 145.583 177.060 1.00 0.22 LIG
1117ATOM 7823 H1 LIG 1 142.646 148.981 175.777 1.00 0.22 LIG
1118ATOM 7824 H2 LIG 1 138.705 146.758 178.398 1.00 0.22 LIG
1119ATOM 7825 H3 LIG 1 139.012 150.815 178.750 1.00 0.22 LIG
1120TER
1121REMARK FILE_NAME : seed-1-5-0-3-0.crd
1122REMARK CLUSTER_NUM : 14
1123REMARK CLUSTER_MEMBER : 2
1124REMARK MEMBER_ENERGY : -100.284839
1125REMARK MEMBER_SCORE : -100.284839
1126REMARK SP-dG : -5.5933
1127REMARK Polar : 9.2375
1128REMARK Nonpolar : -22.9241
1129REMARK Inter : -13.6866
1130REMARK Polar15 : -9.0678
1131REMARK RMSD : 270.6345
1132ATOM 7810 O LIG 1 140.968 151.103 177.256 1.00 1.70 LIG
1133ATOM 7811 O1 LIG 1 142.870 146.421 175.497 1.00 1.70 LIG
1134ATOM 7812 O2 LIG 1 138.004 148.736 179.761 1.00 1.70 LIG
1135ATOM 7813 N LIG 1 140.958 146.584 176.802 1.00 1.85 LIG
1136ATOM 7814 N1 LIG 1 141.940 148.430 176.121 1.00 1.85 LIG
1137ATOM 7815 N2 LIG 1 139.271 147.608 178.234 1.00 1.85 LIG
1138ATOM 7816 N3 LIG 1 139.406 149.918 178.433 1.00 1.85 LIG
1139ATOM 7817 C LIG 1 140.301 147.630 177.342 1.00 2.09 LIG
1140ATOM 7818 C1 LIG 1 140.893 148.738 176.932 1.00 2.09 LIG
1141ATOM 7819 C2 LIG 1 140.439 150.034 177.518 1.00 2.00 LIG
1142ATOM 7820 C3 LIG 1 141.999 147.065 176.050 1.00 2.00 LIG
1143ATOM 7821 C4 LIG 1 138.795 148.749 178.837 1.00 2.00 LIG
1144ATOM 7822 H LIG 1 140.723 145.608 176.964 1.00 0.22 LIG
1145ATOM 7823 H1 LIG 1 142.585 149.073 175.679 1.00 0.22 LIG
1146ATOM 7824 H2 LIG 1 138.809 146.711 178.419 1.00 0.22 LIG
1147ATOM 7825 H3 LIG 1 139.088 150.761 178.884 1.00 0.22 LIG
1148TER
1149REMARK FILE_NAME : seed-2-0-1-2-3.crd
1150REMARK CLUSTER_NUM : 14
1151REMARK CLUSTER_MEMBER : 3
1152REMARK MEMBER_ENERGY : -100.081806
1153REMARK MEMBER_SCORE : -100.081806
1154REMARK SP-dG : -5.5717
1155REMARK Polar : 11.0425
1156REMARK Nonpolar : -23.8641
1157REMARK Inter : -12.8216
1158REMARK Polar15 : -7.3003
1159REMARK RMSD : 270.8590
1160ATOM 7810 O LIG 1 141.824 150.393 178.866 1.00 1.70 LIG
1161ATOM 7811 O1 LIG 1 142.911 145.968 176.113 1.00 1.70 LIG
1162ATOM 7812 O2 LIG 1 137.539 149.000 179.226 1.00 1.70 LIG
1163ATOM 7813 N LIG 1 140.773 146.507 176.839 1.00 1.85 LIG
1164ATOM 7814 N1 LIG 1 142.381 147.975 177.109 1.00 1.85 LIG
1165ATOM 7815 N2 LIG 1 138.990 147.747 177.964 1.00 1.85 LIG
1166ATOM 7816 N3 LIG 1 139.625 149.782 178.877 1.00 1.85 LIG
1167ATOM 7817 C LIG 1 140.247 147.584 177.461 1.00 2.09 LIG
1168ATOM 7818 C1 LIG 1 141.217 148.467 177.615 1.00 2.09 LIG
1169ATOM 7819 C2 LIG 1 140.940 149.656 178.467 1.00 2.00 LIG
1170ATOM 7820 C3 LIG 1 142.102 146.733 176.604 1.00 2.00 LIG
1171ATOM 7821 C4 LIG 1 138.621 148.858 178.688 1.00 2.00 LIG
1172ATOM 7822 H LIG 1 140.270 145.642 176.664 1.00 0.22 LIG
1173ATOM 7823 H1 LIG 1 143.295 148.406 177.138 1.00 0.22 LIG
1174ATOM 7824 H2 LIG 1 138.322 146.974 177.860 1.00 0.22 LIG
1175ATOM 7825 H3 LIG 1 139.395 150.565 179.469 1.00 0.22 LIG
1176TER
1177REMARK FILE_NAME : seed-2-4-0-3-3.crd
1178REMARK CLUSTER_NUM : 14
1179REMARK CLUSTER_MEMBER : 4
1180REMARK MEMBER_ENERGY : -72.156229
1181REMARK MEMBER_SCORE : -72.156229
1182REMARK SP-dG : -5.7063
1183REMARK Polar : 8.3843
1184REMARK Nonpolar : -23.5671
1185REMARK Inter : -15.1828
1186REMARK Polar15 : -10.9907
1187REMARK RMSD : 270.7376
1188ATOM 7810 O LIG 1 142.147 149.761 178.814 1.00 1.70 LIG
1189ATOM 7811 O1 LIG 1 143.179 145.499 176.092 1.00 1.70 LIG
1190ATOM 7812 O2 LIG 1 138.381 148.685 179.588 1.00 1.70 LIG
1191ATOM 7813 N LIG 1 141.056 146.129 176.777 1.00 1.85 LIG
1192ATOM 7814 N1 LIG 1 142.624 147.656 176.677 1.00 1.85 LIG
1193ATOM 7815 N2 LIG 1 139.370 147.459 177.933 1.00 1.85 LIG
1194ATOM 7816 N3 LIG 1 139.922 149.661 178.223 1.00 1.85 LIG
1195ATOM 7817 C LIG 1 140.532 147.289 177.224 1.00 2.09 LIG
1196ATOM 7818 C1 LIG 1 141.472 148.221 177.132 1.00 2.09 LIG
1197ATOM 7819 C2 LIG 1 141.264 149.367 178.071 1.00 2.00 LIG
1198ATOM 7820 C3 LIG 1 142.361 146.337 176.425 1.00 2.00 LIG
1199ATOM 7821 C4 LIG 1 139.094 148.632 178.604 1.00 2.00 LIG
1200ATOM 7822 H LIG 1 140.594 145.226 176.858 1.00 0.22 LIG
1201ATOM 7823 H1 LIG 1 143.550 148.066 176.679 1.00 0.22 LIG
1202ATOM 7824 H2 LIG 1 138.775 146.638 178.095 1.00 0.22 LIG
1203ATOM 7825 H3 LIG 1 139.587 149.825 177.286 1.00 0.22 LIG
1204TER
1205REMARK FILE_NAME : seed-1-18-1-2-1.crd
1206REMARK CLUSTER_NUM : 15
1207REMARK CLUSTER_MEMBER : 1
1208REMARK MEMBER_ENERGY : -100.326872
1209REMARK MEMBER_SCORE : -100.326872
1210REMARK SP-dG : -5.5564
1211REMARK Polar : 6.4841
1212REMARK Nonpolar : -20.7532
1213REMARK Inter : -14.2691
1214REMARK Polar15 : -11.0270
1215REMARK RMSD : 269.8743
1216ATOM 7810 O LIG 1 148.304 133.544 183.783 1.00 1.70 LIG
1217ATOM 7811 O1 LIG 1 143.806 136.276 182.385 1.00 1.70 LIG
1218ATOM 7812 O2 LIG 1 149.592 133.959 179.471 1.00 1.70 LIG
1219ATOM 7813 N LIG 1 145.609 135.945 181.002 1.00 1.85 LIG
1220ATOM 7814 N1 LIG 1 145.711 135.109 183.033 1.00 1.85 LIG
1221ATOM 7815 N2 LIG 1 147.715 135.049 180.160 1.00 1.85 LIG
1222ATOM 7816 N3 LIG 1 148.914 133.749 181.623 1.00 1.85 LIG
1223ATOM 7817 C LIG 1 146.770 135.270 181.115 1.00 2.09 LIG
1224ATOM 7818 C1 LIG 1 146.833 134.769 182.334 1.00 2.09 LIG
1225ATOM 7819 C2 LIG 1 148.055 133.977 182.674 1.00 2.00 LIG
1226ATOM 7820 C3 LIG 1 144.930 135.853 182.186 1.00 2.00 LIG
1227ATOM 7821 C4 LIG 1 148.811 134.253 180.358 1.00 2.00 LIG
1228ATOM 7822 H LIG 1 145.295 136.464 180.196 1.00 0.22 LIG
1229ATOM 7823 H1 LIG 1 145.484 134.902 183.999 1.00 0.22 LIG
1230ATOM 7824 H2 LIG 1 147.595 135.458 179.239 1.00 0.22 LIG
1231ATOM 7825 H3 LIG 1 149.779 133.269 181.830 1.00 0.22 LIG
1232TER
1233REMARK FILE_NAME : seed-1-5-1-0-3.crd
1234REMARK CLUSTER_NUM : 16
1235REMARK CLUSTER_MEMBER : 1
1236REMARK MEMBER_ENERGY : -99.398675
1237REMARK MEMBER_SCORE : -99.398675
1238REMARK SP-dG : -5.6841
1239REMARK Polar : 10.9903
1240REMARK Nonpolar : -25.0182
1241REMARK Inter : -14.0279
1242REMARK Polar15 : -8.5328
1243REMARK RMSD : 270.3427
1244ATOM 7810 O LIG 1 140.174 147.982 178.763 1.00 1.70 LIG
1245ATOM 7811 O1 LIG 1 143.573 144.887 176.173 1.00 1.70 LIG
1246ATOM 7812 O2 LIG 1 140.919 151.197 175.695 1.00 1.70 LIG
1247ATOM 7813 N LIG 1 142.948 146.970 175.444 1.00 1.85 LIG
1248ATOM 7814 N1 LIG 1 141.781 146.070 177.068 1.00 1.85 LIG
1249ATOM 7815 N2 LIG 1 141.826 149.133 175.341 1.00 1.85 LIG
1250ATOM 7816 N3 LIG 1 140.324 149.503 177.078 1.00 1.85 LIG
1251ATOM 7817 C LIG 1 141.997 147.855 175.796 1.00 2.09 LIG
1252ATOM 7818 C1 LIG 1 141.299 147.311 176.782 1.00 2.09 LIG
1253ATOM 7819 C2 LIG 1 140.467 148.231 177.606 1.00 2.00 LIG
1254ATOM 7820 C3 LIG 1 142.825 145.847 176.212 1.00 2.00 LIG
1255ATOM 7821 C4 LIG 1 140.987 150.017 175.983 1.00 2.00 LIG
1256ATOM 7822 H LIG 1 143.680 147.120 174.768 1.00 0.22 LIG
1257ATOM 7823 H1 LIG 1 141.416 145.427 177.767 1.00 0.22 LIG
1258ATOM 7824 H2 LIG 1 142.377 149.477 174.561 1.00 0.22 LIG
1259ATOM 7825 H3 LIG 1 139.782 150.154 177.621 1.00 0.22 LIG
1260TER
1261REMARK FILE_NAME : seed-1-0-1-2-1.crd
1262REMARK CLUSTER_NUM : 16
1263REMARK CLUSTER_MEMBER : 2
1264REMARK MEMBER_ENERGY : -99.359247
1265REMARK MEMBER_SCORE : -99.359247
1266REMARK SP-dG : -5.6992
1267REMARK Polar : 10.7145
1268REMARK Nonpolar : -24.9995
1269REMARK Inter : -14.2850
1270REMARK Polar15 : -8.9277
1271REMARK RMSD : 270.3205
1272ATOM 7810 O LIG 1 140.178 147.909 178.749 1.00 1.70 LIG
1273ATOM 7811 O1 LIG 1 143.620 144.867 176.191 1.00 1.70 LIG
1274ATOM 7812 O2 LIG 1 140.927 151.153 175.723 1.00 1.70 LIG
1275ATOM 7813 N LIG 1 142.975 146.941 175.453 1.00 1.85 LIG
1276ATOM 7814 N1 LIG 1 141.787 146.015 177.047 1.00 1.85 LIG
1277ATOM 7815 N2 LIG 1 141.835 149.093 175.349 1.00 1.85 LIG
1278ATOM 7816 N3 LIG 1 140.315 149.440 177.075 1.00 1.85 LIG
1279ATOM 7817 C LIG 1 142.003 147.810 175.790 1.00 2.09 LIG
1280ATOM 7818 C1 LIG 1 141.292 147.251 176.758 1.00 2.09 LIG
1281ATOM 7819 C2 LIG 1 140.459 148.164 177.590 1.00 2.00 LIG
1282ATOM 7820 C3 LIG 1 142.854 145.812 176.213 1.00 2.00 LIG
1283ATOM 7821 C4 LIG 1 140.988 149.968 175.992 1.00 2.00 LIG
1284ATOM 7822 H LIG 1 143.724 147.110 174.799 1.00 0.22 LIG
1285ATOM 7823 H1 LIG 1 141.423 145.370 177.746 1.00 0.22 LIG
1286ATOM 7824 H2 LIG 1 142.397 149.449 174.582 1.00 0.22 LIG
1287ATOM 7825 H3 LIG 1 139.774 150.087 177.626 1.00 0.22 LIG
1288TER
1289REMARK FILE_NAME : seed-1-1-0-0-0.crd
1290REMARK CLUSTER_NUM : 16
1291REMARK CLUSTER_MEMBER : 3
1292REMARK MEMBER_ENERGY : -98.906100
1293REMARK MEMBER_SCORE : -98.906100
1294REMARK SP-dG : -5.6158
1295REMARK Polar : 11.8393
1296REMARK Nonpolar : -24.8453
1297REMARK Inter : -13.0060
1298REMARK Polar15 : -7.0863
1299REMARK RMSD : 270.4897
1300ATOM 7810 O LIG 1 140.029 148.359 178.924 1.00 1.70 LIG
1301ATOM 7811 O1 LIG 1 143.166 145.152 176.110 1.00 1.70 LIG
1302ATOM 7812 O2 LIG 1 140.842 151.609 175.886 1.00 1.70 LIG
1303ATOM 7813 N LIG 1 142.591 147.269 175.416 1.00 1.85 LIG
1304ATOM 7814 N1 LIG 1 141.517 146.421 177.135 1.00 1.85 LIG
1305ATOM 7815 N2 LIG 1 141.593 149.497 175.431 1.00 1.85 LIG
1306ATOM 7816 N3 LIG 1 140.260 149.930 177.292 1.00 1.85 LIG
1307ATOM 7817 C LIG 1 141.726 148.204 175.858 1.00 2.09 LIG
1308ATOM 7818 C1 LIG 1 141.085 147.691 176.898 1.00 2.09 LIG
1309ATOM 7819 C2 LIG 1 140.339 148.635 177.778 1.00 2.00 LIG
1310ATOM 7820 C3 LIG 1 142.477 146.150 176.198 1.00 2.00 LIG
1311ATOM 7821 C4 LIG 1 140.877 150.424 176.160 1.00 2.00 LIG
1312ATOM 7822 H LIG 1 143.261 147.387 174.674 1.00 0.22 LIG
1313ATOM 7823 H1 LIG 1 141.167 145.775 177.840 1.00 0.22 LIG
1314ATOM 7824 H2 LIG 1 142.103 149.815 174.610 1.00 0.22 LIG
1315ATOM 7825 H3 LIG 1 139.784 150.601 177.874 1.00 0.22 LIG
1316TER
1317REMARK FILE_NAME : seed-1-1-0-1-3.crd
1318REMARK CLUSTER_NUM : 16
1319REMARK CLUSTER_MEMBER : 4
1320REMARK MEMBER_ENERGY : -73.592882
1321REMARK MEMBER_SCORE : -73.592882
1322REMARK SP-dG : -4.8166
1323REMARK Polar : 17.7128
1324REMARK Nonpolar : -20.1972
1325REMARK Inter : -2.4844
1326REMARK Polar15 : 6.3720
1327REMARK RMSD : 269.9968
1328ATOM 7810 O LIG 1 139.761 147.022 175.232 1.00 1.70 LIG
1329ATOM 7811 O1 LIG 1 143.918 144.570 175.530 1.00 1.70 LIG
1330ATOM 7812 O2 LIG 1 140.727 150.136 177.973 1.00 1.70 LIG
1331ATOM 7813 N LIG 1 143.410 146.616 176.430 1.00 1.85 LIG
1332ATOM 7814 N1 LIG 1 141.797 145.174 176.261 1.00 1.85 LIG
1333ATOM 7815 N2 LIG 1 142.137 148.435 177.442 1.00 1.85 LIG
1334ATOM 7816 N3 LIG 1 139.850 148.186 177.163 1.00 1.85 LIG
1335ATOM 7817 C LIG 1 142.296 147.175 176.943 1.00 2.09 LIG
1336ATOM 7818 C1 LIG 1 141.303 146.311 176.817 1.00 2.09 LIG
1337ATOM 7819 C2 LIG 1 140.074 147.046 176.409 1.00 2.00 LIG
1338ATOM 7820 C3 LIG 1 143.132 145.346 176.043 1.00 2.00 LIG
1339ATOM 7821 C4 LIG 1 140.882 148.983 177.613 1.00 2.00 LIG
1340ATOM 7822 H LIG 1 144.327 147.041 176.356 1.00 0.22 LIG
1341ATOM 7823 H1 LIG 1 141.236 144.408 175.903 1.00 0.22 LIG
1342ATOM 7824 H2 LIG 1 142.945 149.028 177.556 1.00 0.22 LIG
1343ATOM 7825 H3 LIG 1 138.979 148.661 176.980 1.00 0.22 LIG
1344TER
1345REMARK FILE_NAME : seed-1-0-1-0-1.crd
1346REMARK CLUSTER_NUM : 17
1347REMARK CLUSTER_MEMBER : 1
1348REMARK MEMBER_ENERGY : -99.374994
1349REMARK MEMBER_SCORE : -99.374994
1350REMARK SP-dG : -5.6252
1351REMARK Polar : 11.3684
1352REMARK Nonpolar : -24.6395
1353REMARK Inter : -13.2711
1354REMARK Polar15 : -7.5869
1355REMARK RMSD : 270.1489
1356ATOM 7810 O LIG 1 142.716 149.111 175.023 1.00 1.70 LIG
1357ATOM 7811 O1 LIG 1 138.561 149.228 178.325 1.00 1.70 LIG
1358ATOM 7812 O2 LIG 1 143.350 144.751 176.066 1.00 1.70 LIG
1359ATOM 7813 N LIG 1 139.758 147.285 177.879 1.00 1.85 LIG
1360ATOM 7814 N1 LIG 1 140.443 149.180 177.004 1.00 1.85 LIG
1361ATOM 7815 N2 LIG 1 141.532 145.840 176.983 1.00 1.85 LIG
1362ATOM 7816 N3 LIG 1 143.090 146.942 175.653 1.00 1.85 LIG
1363ATOM 7817 C LIG 1 140.878 147.027 177.169 1.00 2.09 LIG
1364ATOM 7818 C1 LIG 1 141.274 148.170 176.641 1.00 2.09 LIG
1365ATOM 7819 C2 LIG 1 142.411 148.141 175.691 1.00 2.00 LIG
1366ATOM 7820 C3 LIG 1 139.472 148.623 177.789 1.00 2.00 LIG
1367ATOM 7821 C4 LIG 1 142.696 145.761 176.237 1.00 2.00 LIG
1368ATOM 7822 H LIG 1 139.135 146.566 178.252 1.00 0.22 LIG
1369ATOM 7823 H1 LIG 1 140.487 150.139 176.687 1.00 0.22 LIG
1370ATOM 7824 H2 LIG 1 141.127 144.997 177.391 1.00 0.22 LIG
1371ATOM 7825 H3 LIG 1 143.913 146.890 175.073 1.00 0.22 LIG
1372TER
1373REMARK FILE_NAME : seed-2-6-0-1-3.crd
1374REMARK CLUSTER_NUM : 18
1375REMARK CLUSTER_MEMBER : 1
1376REMARK MEMBER_ENERGY : -99.331445
1377REMARK MEMBER_SCORE : -99.331445
1378REMARK SP-dG : -5.4096
1379REMARK Polar : 10.3734
1380REMARK Nonpolar : -21.7168
1381REMARK Inter : -11.3435
1382REMARK Polar15 : -6.1568
1383REMARK RMSD : 262.0453
1384ATOM 7810 O LIG 1 137.407 129.162 179.399 1.00 1.70 LIG
1385ATOM 7811 O1 LIG 1 141.019 128.032 183.119 1.00 1.70 LIG
1386ATOM 7812 O2 LIG 1 134.232 129.344 182.678 1.00 1.70 LIG
1387ATOM 7813 N LIG 1 138.772 128.378 183.635 1.00 1.85 LIG
1388ATOM 7814 N1 LIG 1 139.421 128.477 181.533 1.00 1.85 LIG
1389ATOM 7815 N2 LIG 1 136.386 128.833 183.268 1.00 1.85 LIG
1390ATOM 7816 N3 LIG 1 135.791 129.183 181.042 1.00 1.85 LIG
1391ATOM 7817 C LIG 1 137.684 128.651 182.879 1.00 2.09 LIG
1392ATOM 7818 C1 LIG 1 138.085 128.711 181.620 1.00 2.09 LIG
1393ATOM 7819 C2 LIG 1 137.081 129.014 180.567 1.00 2.00 LIG
1394ATOM 7820 C3 LIG 1 139.865 128.266 182.807 1.00 2.00 LIG
1395ATOM 7821 C4 LIG 1 135.385 129.125 182.361 1.00 2.00 LIG
1396ATOM 7822 H LIG 1 138.759 128.261 184.644 1.00 0.22 LIG
1397ATOM 7823 H1 LIG 1 139.981 128.419 180.692 1.00 0.22 LIG
1398ATOM 7824 H2 LIG 1 136.138 128.765 184.257 1.00 0.22 LIG
1399ATOM 7825 H3 LIG 1 135.073 129.404 180.369 1.00 0.22 LIG
1400TER
1401REMARK FILE_NAME : seed-2-9-0-2-2.crd
1402REMARK CLUSTER_NUM : 19
1403REMARK CLUSTER_MEMBER : 1
1404REMARK MEMBER_ENERGY : -99.117554
1405REMARK MEMBER_SCORE : -99.117554
1406REMARK SP-dG : -5.4938
1407REMARK Polar : 13.1628
1408REMARK Nonpolar : -24.4118
1409REMARK Inter : -11.2490
1410REMARK Polar15 : -4.6676
1411REMARK RMSD : 269.5230
1412ATOM 7810 O LIG 1 142.571 136.769 179.565 1.00 1.70 LIG
1413ATOM 7811 O1 LIG 1 143.164 140.814 182.911 1.00 1.70 LIG
1414ATOM 7812 O2 LIG 1 145.154 134.231 182.363 1.00 1.70 LIG
1415ATOM 7813 N LIG 1 144.041 138.726 183.336 1.00 1.85 LIG
1416ATOM 7814 N1 LIG 1 142.888 139.037 181.491 1.00 1.85 LIG
1417ATOM 7815 N2 LIG 1 144.676 136.393 182.954 1.00 1.85 LIG
1418ATOM 7816 N3 LIG 1 143.877 135.488 180.974 1.00 1.85 LIG
1419ATOM 7817 C LIG 1 144.050 137.568 182.649 1.00 2.09 LIG
1420ATOM 7818 C1 LIG 1 143.349 137.765 181.548 1.00 2.09 LIG
1421ATOM 7819 C2 LIG 1 143.228 136.653 180.587 1.00 2.00 LIG
1422ATOM 7820 C3 LIG 1 143.345 139.654 182.617 1.00 2.00 LIG
1423ATOM 7821 C4 LIG 1 144.613 135.296 182.125 1.00 2.00 LIG
1424ATOM 7822 H LIG 1 144.535 138.902 184.202 1.00 0.22 LIG
1425ATOM 7823 H1 LIG 1 142.373 139.475 180.738 1.00 0.22 LIG
1426ATOM 7824 H2 LIG 1 145.199 136.334 183.819 1.00 0.22 LIG
1427ATOM 7825 H3 LIG 1 143.824 134.701 180.351 1.00 0.22 LIG
1428TER
1429REMARK FILE_NAME : seed-1-2-1-0-0.crd
1430REMARK CLUSTER_NUM : 20
1431REMARK CLUSTER_MEMBER : 1
1432REMARK MEMBER_ENERGY : -98.789717
1433REMARK MEMBER_SCORE : -98.789717
1434REMARK SP-dG : -5.5878
1435REMARK Polar : 12.8906
1436REMARK Nonpolar : -25.2290
1437REMARK Inter : -12.3384
1438REMARK Polar15 : -5.8931
1439REMARK RMSD : 268.8222
1440ATOM 7810 O LIG 1 144.748 137.274 181.517 1.00 1.70 LIG
1441ATOM 7811 O1 LIG 1 142.587 132.587 182.952 1.00 1.70 LIG
1442ATOM 7812 O2 LIG 1 148.529 134.902 180.426 1.00 1.70 LIG
1443ATOM 7813 N LIG 1 144.629 132.807 181.950 1.00 1.85 LIG
1444ATOM 7814 N1 LIG 1 143.549 134.645 182.428 1.00 1.85 LIG
1445ATOM 7815 N2 LIG 1 146.691 133.802 181.127 1.00 1.85 LIG
1446ATOM 7816 N3 LIG 1 146.720 136.127 181.156 1.00 1.85 LIG
1447ATOM 7817 C LIG 1 145.422 133.839 181.617 1.00 2.09 LIG
1448ATOM 7818 C1 LIG 1 144.761 134.948 181.895 1.00 2.09 LIG
1449ATOM 7819 C2 LIG 1 145.402 136.247 181.572 1.00 2.00 LIG
1450ATOM 7820 C3 LIG 1 143.480 133.282 182.503 1.00 2.00 LIG
1451ATOM 7821 C4 LIG 1 147.406 134.954 180.892 1.00 2.00 LIG
1452ATOM 7822 H LIG 1 144.872 131.831 181.884 1.00 0.22 LIG
1453ATOM 7823 H1 LIG 1 142.886 135.307 182.817 1.00 0.22 LIG
1454ATOM 7824 H2 LIG 1 147.145 132.919 180.952 1.00 0.22 LIG
1455ATOM 7825 H3 LIG 1 147.202 136.995 180.949 1.00 0.22 LIG
1456TER
1457REMARK FILE_NAME : seed-1-4-0-3-0.crd
1458REMARK CLUSTER_NUM : 20
1459REMARK CLUSTER_MEMBER : 2
1460REMARK MEMBER_ENERGY : -82.866886
1461REMARK MEMBER_SCORE : -82.866886
1462REMARK SP-dG : -4.4927
1463REMARK Polar : 15.5422
1464REMARK Nonpolar : -15.3691
1465REMARK Inter : 0.1730
1466REMARK Polar15 : 7.9441
1467REMARK RMSD : 268.4261
1468ATOM 7810 O LIG 1 145.898 134.673 184.325 1.00 1.70 LIG
1469ATOM 7811 O1 LIG 1 142.031 131.608 182.634 1.00 1.70 LIG
1470ATOM 7812 O2 LIG 1 147.755 134.389 180.305 1.00 1.70 LIG
1471ATOM 7813 N LIG 1 143.516 132.637 181.216 1.00 1.85 LIG
1472ATOM 7814 N1 LIG 1 143.501 133.277 183.286 1.00 1.85 LIG
1473ATOM 7815 N2 LIG 1 145.609 133.699 180.562 1.00 1.85 LIG
1474ATOM 7816 N3 LIG 1 146.634 134.984 182.198 1.00 1.85 LIG
1475ATOM 7817 C LIG 1 144.537 133.505 181.379 1.00 2.09 LIG
1476ATOM 7818 C1 LIG 1 144.482 133.945 182.618 1.00 2.09 LIG
1477ATOM 7819 C2 LIG 1 145.661 134.689 183.136 1.00 2.00 LIG
1478ATOM 7820 C3 LIG 1 142.902 132.430 182.413 1.00 2.00 LIG
1479ATOM 7821 C4 LIG 1 146.726 134.411 180.955 1.00 2.00 LIG
1480ATOM 7822 H LIG 1 143.366 132.061 180.404 1.00 0.22 LIG
1481ATOM 7823 H1 LIG 1 143.291 133.390 184.274 1.00 0.22 LIG
1482ATOM 7824 H2 LIG 1 145.649 133.231 179.669 1.00 0.22 LIG
1483ATOM 7825 H3 LIG 1 147.465 135.450 182.539 1.00 0.22 LIG
1484TER
1485REMARK FILE_NAME : seed-1-18-0-0-0.crd
1486REMARK CLUSTER_NUM : 20
1487REMARK CLUSTER_MEMBER : 3
1488REMARK MEMBER_ENERGY : -63.096648
1489REMARK MEMBER_SCORE : -63.096648
1490REMARK SP-dG : -3.5306
1491REMARK Polar : 13.2970
1492REMARK Nonpolar : -3.7459
1493REMARK Inter : 9.5511
1494REMARK Polar15 : 16.1995
1495REMARK RMSD : 268.7101
1496ATOM 7810 O LIG 1 144.007 136.803 182.921 1.00 1.70 LIG
1497ATOM 7811 O1 LIG 1 142.649 132.649 180.226 1.00 1.70 LIG
1498ATOM 7812 O2 LIG 1 147.787 134.213 183.502 1.00 1.70 LIG
1499ATOM 7813 N LIG 1 144.846 133.248 180.462 1.00 1.85 LIG
1500ATOM 7814 N1 LIG 1 143.355 134.706 181.031 1.00 1.85 LIG
1501ATOM 7815 N2 LIG 1 146.686 134.134 181.580 1.00 1.85 LIG
1502ATOM 7816 N3 LIG 1 145.925 135.556 183.242 1.00 1.85 LIG
1503ATOM 7817 C LIG 1 145.478 134.285 180.997 1.00 2.09 LIG
1504ATOM 7818 C1 LIG 1 144.574 135.200 181.324 1.00 2.09 LIG
1505ATOM 7819 C2 LIG 1 144.822 135.980 182.543 1.00 2.00 LIG
1506ATOM 7820 C3 LIG 1 143.513 133.446 180.547 1.00 2.00 LIG
1507ATOM 7821 C4 LIG 1 146.908 134.681 182.805 1.00 2.00 LIG
1508ATOM 7822 H LIG 1 145.270 132.357 180.254 1.00 0.22 LIG
1509ATOM 7823 H1 LIG 1 142.485 135.089 181.383 1.00 0.22 LIG
1510ATOM 7824 H2 LIG 1 147.276 133.355 181.332 1.00 0.22 LIG
1511ATOM 7825 H3 LIG 1 146.052 135.997 184.143 1.00 0.22 LIG
1512TER
1513REMARK FILE_NAME : seed-1-12-1-0-1.crd
1514REMARK CLUSTER_NUM : 21
1515REMARK CLUSTER_MEMBER : 1
1516REMARK MEMBER_ENERGY : -98.495253
1517REMARK MEMBER_SCORE : -98.495253
1518REMARK SP-dG : -5.4674
1519REMARK Polar : 10.1307
1520REMARK Nonpolar : -22.1715
1521REMARK Inter : -12.0408
1522REMARK Polar15 : -6.9754
1523REMARK RMSD : 269.2626
1524ATOM 7810 O LIG 1 144.549 139.000 179.760 1.00 1.70 LIG
1525ATOM 7811 O1 LIG 1 140.549 137.358 182.772 1.00 1.70 LIG
1526ATOM 7812 O2 LIG 1 146.949 135.396 181.266 1.00 1.70 LIG
1527ATOM 7813 N LIG 1 142.579 136.294 182.698 1.00 1.85 LIG
1528ATOM 7814 N1 LIG 1 142.352 138.163 181.570 1.00 1.85 LIG
1529ATOM 7815 N2 LIG 1 144.882 135.785 182.114 1.00 1.85 LIG
1530ATOM 7816 N3 LIG 1 145.852 137.312 180.667 1.00 1.85 LIG
1531ATOM 7817 C LIG 1 143.752 136.545 182.106 1.00 2.09 LIG
1532ATOM 7818 C1 LIG 1 143.608 137.671 181.431 1.00 2.09 LIG
1533ATOM 7819 C2 LIG 1 144.724 138.116 180.580 1.00 2.00 LIG
1534ATOM 7820 C3 LIG 1 141.707 137.303 182.407 1.00 2.00 LIG
1535ATOM 7821 C4 LIG 1 145.987 136.135 181.374 1.00 2.00 LIG
1536ATOM 7822 H LIG 1 142.411 135.545 183.358 1.00 0.22 LIG
1537ATOM 7823 H1 LIG 1 141.986 139.011 181.153 1.00 0.22 LIG
1538ATOM 7824 H2 LIG 1 144.914 134.946 182.675 1.00 0.22 LIG
1539ATOM 7825 H3 LIG 1 146.645 137.586 180.105 1.00 0.22 LIG
1540TER
1541REMARK FILE_NAME : seed-2-15-1-2-0.crd
1542REMARK CLUSTER_NUM : 21
1543REMARK CLUSTER_MEMBER : 2
1544REMARK MEMBER_ENERGY : -89.935604
1545REMARK MEMBER_SCORE : -89.935604
1546REMARK SP-dG : -4.7808
1547REMARK Polar : 9.8271
1548REMARK Nonpolar : -14.7173
1549REMARK Inter : -4.8902
1550REMARK Polar15 : 0.0234
1551REMARK RMSD : 269.0569
1552ATOM 7810 O LIG 1 145.340 139.938 181.661 1.00 1.70 LIG
1553ATOM 7811 O1 LIG 1 140.465 138.716 180.065 1.00 1.70 LIG
1554ATOM 7812 O2 LIG 1 146.380 135.491 181.134 1.00 1.70 LIG
1555ATOM 7813 N LIG 1 142.197 137.245 180.034 1.00 1.85 LIG
1556ATOM 7814 N1 LIG 1 142.654 139.327 180.531 1.00 1.85 LIG
1557ATOM 7815 N2 LIG 1 144.313 136.229 180.592 1.00 1.85 LIG
1558ATOM 7816 N3 LIG 1 145.939 137.743 181.178 1.00 1.85 LIG
1559ATOM 7817 C LIG 1 143.471 137.281 180.404 1.00 2.09 LIG
1560ATOM 7818 C1 LIG 1 143.756 138.544 180.660 1.00 2.09 LIG
1561ATOM 7819 C2 LIG 1 145.089 138.841 181.193 1.00 2.00 LIG
1562ATOM 7820 C3 LIG 1 141.652 138.485 180.165 1.00 2.00 LIG
1563ATOM 7821 C4 LIG 1 145.611 136.423 180.983 1.00 2.00 LIG
1564ATOM 7822 H LIG 1 141.665 136.408 179.859 1.00 0.22 LIG
1565ATOM 7823 H1 LIG 1 142.578 140.310 180.762 1.00 0.22 LIG
1566ATOM 7824 H2 LIG 1 143.998 135.283 180.443 1.00 0.22 LIG
1567ATOM 7825 H3 LIG 1 146.854 137.912 181.578 1.00 0.22 LIG
1568TER
1569REMARK FILE_NAME : seed-1-7-0-2-0.crd
1570REMARK CLUSTER_NUM : 22
1571REMARK CLUSTER_MEMBER : 1
1572REMARK MEMBER_ENERGY : -97.737031
1573REMARK MEMBER_SCORE : -97.737031
1574REMARK SP-dG : -5.4001
1575REMARK Polar : 12.1370
1576REMARK Nonpolar : -22.7578
1577REMARK Inter : -10.6208
1578REMARK Polar15 : -4.5523
1579REMARK RMSD : 266.4726
1580ATOM 7810 O LIG 1 142.010 131.398 181.331 1.00 1.70 LIG
1581ATOM 7811 O1 LIG 1 143.989 132.298 186.179 1.00 1.70 LIG
1582ATOM 7812 O2 LIG 1 138.295 129.668 183.275 1.00 1.70 LIG
1583ATOM 7813 N LIG 1 141.902 131.335 185.860 1.00 1.85 LIG
1584ATOM 7814 N1 LIG 1 143.113 131.876 184.107 1.00 1.85 LIG
1585ATOM 7815 N2 LIG 1 140.002 130.366 184.641 1.00 1.85 LIG
1586ATOM 7816 N3 LIG 1 140.201 130.402 182.322 1.00 1.85 LIG
1587ATOM 7817 C LIG 1 141.228 130.955 184.750 1.00 2.09 LIG
1588ATOM 7818 C1 LIG 1 141.968 131.282 183.703 1.00 2.09 LIG
1589ATOM 7819 C2 LIG 1 141.433 131.029 182.340 1.00 2.00 LIG
1590ATOM 7820 C3 LIG 1 143.082 131.905 185.472 1.00 2.00 LIG
1591ATOM 7821 C4 LIG 1 139.427 130.086 183.416 1.00 2.00 LIG
1592ATOM 7822 H LIG 1 141.580 131.307 186.830 1.00 0.22 LIG
1593ATOM 7823 H1 LIG 1 143.837 132.275 183.523 1.00 0.22 LIG
1594ATOM 7824 H2 LIG 1 139.471 130.170 185.486 1.00 0.22 LIG
1595ATOM 7825 H3 LIG 1 139.784 130.220 181.424 1.00 0.22 LIG
1596TER
1597REMARK FILE_NAME : seed-1-7-0-2-3.crd
1598REMARK CLUSTER_NUM : 22
1599REMARK CLUSTER_MEMBER : 2
1600REMARK MEMBER_ENERGY : -91.296112
1601REMARK MEMBER_SCORE : -91.296112
1602REMARK SP-dG : -5.1436
1603REMARK Polar : 19.9001
1604REMARK Nonpolar : -25.0689
1605REMARK Inter : -5.1688
1606REMARK Polar15 : 4.7813
1607REMARK RMSD : 266.3053
1608ATOM 7810 O LIG 1 142.492 131.537 181.554 1.00 1.70 LIG
1609ATOM 7811 O1 LIG 1 143.708 130.935 186.654 1.00 1.70 LIG
1610ATOM 7812 O2 LIG 1 138.327 129.944 182.473 1.00 1.70 LIG
1611ATOM 7813 N LIG 1 141.532 130.656 185.883 1.00 1.85 LIG
1612ATOM 7814 N1 LIG 1 143.078 131.389 184.508 1.00 1.85 LIG
1613ATOM 7815 N2 LIG 1 139.767 130.292 184.213 1.00 1.85 LIG
1614ATOM 7816 N3 LIG 1 140.420 130.686 182.014 1.00 1.85 LIG
1615ATOM 7817 C LIG 1 140.995 130.706 184.643 1.00 2.09 LIG
1616ATOM 7818 C1 LIG 1 141.931 131.163 183.828 1.00 2.09 LIG
1617ATOM 7819 C2 LIG 1 141.669 131.159 182.369 1.00 2.00 LIG
1618ATOM 7820 C3 LIG 1 142.844 131.045 185.807 1.00 2.00 LIG
1619ATOM 7821 C4 LIG 1 139.427 130.270 182.876 1.00 2.00 LIG
1620ATOM 7822 H LIG 1 141.062 130.413 186.751 1.00 0.22 LIG
1621ATOM 7823 H1 LIG 1 143.959 131.706 184.125 1.00 0.22 LIG
1622ATOM 7824 H2 LIG 1 139.099 129.941 184.894 1.00 0.22 LIG
1623ATOM 7825 H3 LIG 1 140.216 130.656 181.029 1.00 0.22 LIG
1624TER
1625REMARK FILE_NAME : seed-1-1-1-2-2.crd
1626REMARK CLUSTER_NUM : 23
1627REMARK CLUSTER_MEMBER : 1
1628REMARK MEMBER_ENERGY : -97.538489
1629REMARK MEMBER_SCORE : -97.538489
1630REMARK SP-dG : -5.1883
1631REMARK Polar : 8.2780
1632REMARK Nonpolar : -18.0225
1633REMARK Inter : -9.7446
1634REMARK Polar15 : -5.6056
1635REMARK RMSD : 270.7415
1636ATOM 7810 O LIG 1 138.605 151.972 178.650 1.00 1.70 LIG
1637ATOM 7811 O1 LIG 1 141.960 147.845 178.282 1.00 1.70 LIG
1638ATOM 7812 O2 LIG 1 135.147 149.015 178.287 1.00 1.70 LIG
1639ATOM 7813 N LIG 1 139.658 147.600 178.119 1.00 1.85 LIG
1640ATOM 7814 N1 LIG 1 140.498 149.615 178.395 1.00 1.85 LIG
1641ATOM 7815 N2 LIG 1 137.293 148.210 178.173 1.00 1.85 LIG
1642ATOM 7816 N3 LIG 1 136.864 150.473 178.503 1.00 1.85 LIG
1643ATOM 7817 C LIG 1 138.630 148.471 178.206 1.00 2.09 LIG
1644ATOM 7818 C1 LIG 1 139.140 149.678 178.369 1.00 2.09 LIG
1645ATOM 7819 C2 LIG 1 138.205 150.825 178.528 1.00 2.00 LIG
1646ATOM 7820 C3 LIG 1 140.833 148.298 178.228 1.00 2.00 LIG
1647ATOM 7821 C4 LIG 1 136.347 149.204 178.321 1.00 2.00 LIG
1648ATOM 7822 H LIG 1 139.546 146.594 177.985 1.00 0.22 LIG
1649ATOM 7823 H1 LIG 1 141.139 150.385 178.532 1.00 0.22 LIG
1650ATOM 7824 H2 LIG 1 137.001 147.239 178.037 1.00 0.22 LIG
1651ATOM 7825 H3 LIG 1 136.184 151.207 178.617 1.00 0.22 LIG
1652TER
1653REMARK FILE_NAME : seed-2-6-0-3-2.crd
1654REMARK CLUSTER_NUM : 24
1655REMARK CLUSTER_MEMBER : 1
1656REMARK MEMBER_ENERGY : -96.690543
1657REMARK MEMBER_SCORE : -96.690543
1658REMARK SP-dG : -5.2884
1659REMARK Polar : 6.0693
1660REMARK Nonpolar : -17.6511
1661REMARK Inter : -11.5819
1662REMARK Polar15 : -8.5472
1663REMARK RMSD : 267.4033
1664ATOM 7810 O LIG 1 143.997 132.372 186.127 1.00 1.70 LIG
1665ATOM 7811 O1 LIG 1 143.486 132.955 180.851 1.00 1.70 LIG
1666ATOM 7812 O2 LIG 1 140.154 129.946 186.049 1.00 1.70 LIG
1667ATOM 7813 N LIG 1 142.177 131.533 182.113 1.00 1.85 LIG
1668ATOM 7814 N1 LIG 1 143.649 132.793 183.149 1.00 1.85 LIG
1669ATOM 7815 N2 LIG 1 141.060 130.629 184.098 1.00 1.85 LIG
1670ATOM 7816 N3 LIG 1 141.914 131.393 186.125 1.00 1.85 LIG
1671ATOM 7817 C LIG 1 142.008 131.356 183.440 1.00 2.09 LIG
1672ATOM 7818 C1 LIG 1 142.914 132.096 184.054 1.00 2.09 LIG
1673ATOM 7819 C2 LIG 1 142.981 132.040 185.538 1.00 2.00 LIG
1674ATOM 7820 C3 LIG 1 143.167 132.464 181.918 1.00 2.00 LIG
1675ATOM 7821 C4 LIG 1 140.959 130.647 185.475 1.00 2.00 LIG
1676ATOM 7822 H LIG 1 141.604 131.132 181.387 1.00 0.22 LIG
1677ATOM 7823 H1 LIG 1 144.338 133.507 183.362 1.00 0.22 LIG
1678ATOM 7824 H2 LIG 1 140.373 130.092 183.588 1.00 0.22 LIG
1679ATOM 7825 H3 LIG 1 141.860 131.432 187.147 1.00 0.22 LIG
1680TER
1681REMARK FILE_NAME : seed-1-5-0-2-0.crd
1682REMARK CLUSTER_NUM : 25
1683REMARK CLUSTER_MEMBER : 1
1684REMARK MEMBER_ENERGY : -96.283771
1685REMARK MEMBER_SCORE : -96.283771
1686REMARK SP-dG : -5.3085
1687REMARK Polar : 9.6496
1688REMARK Nonpolar : -20.1801
1689REMARK Inter : -10.5305
1690REMARK Polar15 : -5.7057
1691REMARK RMSD : 270.7959
1692ATOM 7810 O LIG 1 142.388 148.232 174.280 1.00 1.70 LIG
1693ATOM 7811 O1 LIG 1 141.484 146.382 179.017 1.00 1.70 LIG
1694ATOM 7812 O2 LIG 1 140.840 152.304 175.727 1.00 1.70 LIG
1695ATOM 7813 N LIG 1 140.749 148.462 178.400 1.00 1.85 LIG
1696ATOM 7814 N1 LIG 1 141.486 147.100 176.838 1.00 1.85 LIG
1697ATOM 7815 N2 LIG 1 140.604 150.484 177.058 1.00 1.85 LIG
1698ATOM 7816 N3 LIG 1 141.442 150.250 174.908 1.00 1.85 LIG
1699ATOM 7817 C LIG 1 140.784 149.144 177.242 1.00 2.09 LIG
1700ATOM 7818 C1 LIG 1 141.211 148.312 176.304 1.00 2.09 LIG
1701ATOM 7819 C2 LIG 1 141.696 148.892 175.037 1.00 2.00 LIG
1702ATOM 7820 C3 LIG 1 141.196 147.189 178.161 1.00 2.00 LIG
1703ATOM 7821 C4 LIG 1 140.932 151.099 175.869 1.00 2.00 LIG
1704ATOM 7822 H LIG 1 140.530 148.851 179.302 1.00 0.22 LIG
1705ATOM 7823 H1 LIG 1 141.914 146.309 176.371 1.00 0.22 LIG
1706ATOM 7824 H2 LIG 1 140.287 151.059 177.825 1.00 0.22 LIG
1707ATOM 7825 H3 LIG 1 141.791 150.662 174.047 1.00 0.22 LIG
1708TER
1709REMARK FILE_NAME : seed-2-4-0-2-0.crd
1710REMARK CLUSTER_NUM : 25
1711REMARK CLUSTER_MEMBER : 2
1712REMARK MEMBER_ENERGY : -87.111196
1713REMARK MEMBER_SCORE : -87.111196
1714REMARK SP-dG : -4.7778
1715REMARK Polar : 15.8500
1716REMARK Nonpolar : -18.5816
1717REMARK Inter : -2.7316
1718REMARK Polar15 : 5.1933
1719REMARK RMSD : 270.4503
1720ATOM 7810 O LIG 1 143.261 148.587 174.298 1.00 1.70 LIG
1721ATOM 7811 O1 LIG 1 141.959 145.210 178.023 1.00 1.70 LIG
1722ATOM 7812 O2 LIG 1 140.510 151.636 176.270 1.00 1.70 LIG
1723ATOM 7813 N LIG 1 140.777 147.165 177.722 1.00 1.85 LIG
1724ATOM 7814 N1 LIG 1 142.310 146.601 176.250 1.00 1.85 LIG
1725ATOM 7815 N2 LIG 1 140.440 149.471 176.974 1.00 1.85 LIG
1726ATOM 7816 N3 LIG 1 141.673 150.062 175.092 1.00 1.85 LIG
1727ATOM 7817 C LIG 1 140.933 148.201 176.875 1.00 2.09 LIG
1728ATOM 7818 C1 LIG 1 141.828 147.833 175.975 1.00 2.09 LIG
1729ATOM 7819 C2 LIG 1 142.290 148.825 174.992 1.00 2.00 LIG
1730ATOM 7820 C3 LIG 1 141.654 146.177 177.362 1.00 2.00 LIG
1731ATOM 7821 C4 LIG 1 140.841 150.475 176.112 1.00 2.00 LIG
1732ATOM 7822 H LIG 1 140.097 147.082 178.462 1.00 0.22 LIG
1733ATOM 7823 H1 LIG 1 143.069 146.123 175.782 1.00 0.22 LIG
1734ATOM 7824 H2 LIG 1 139.802 149.695 177.724 1.00 0.22 LIG
1735ATOM 7825 H3 LIG 1 142.000 150.752 174.426 1.00 0.22 LIG
1736TER
1737REMARK FILE_NAME : seed-1-1-1-2-1.crd
1738REMARK CLUSTER_NUM : 25
1739REMARK CLUSTER_MEMBER : 3
1740REMARK MEMBER_ENERGY : -83.853777
1741REMARK MEMBER_SCORE : -83.853777
1742REMARK SP-dG : -4.6588
1743REMARK Polar : 15.4442
1744REMARK Nonpolar : -17.0612
1745REMARK Inter : -1.6170
1746REMARK Polar15 : 6.1051
1747REMARK RMSD : 270.0982
1748ATOM 7810 O LIG 1 143.353 148.675 174.277 1.00 1.70 LIG
1749ATOM 7811 O1 LIG 1 141.286 144.510 176.334 1.00 1.70 LIG
1750ATOM 7812 O2 LIG 1 140.370 151.290 176.539 1.00 1.70 LIG
1751ATOM 7813 N LIG 1 140.623 146.602 177.083 1.00 1.85 LIG
1752ATOM 7814 N1 LIG 1 142.432 146.403 175.853 1.00 1.85 LIG
1753ATOM 7815 N2 LIG 1 140.419 149.045 176.959 1.00 1.85 LIG
1754ATOM 7816 N3 LIG 1 141.687 149.955 175.235 1.00 1.85 LIG
1755ATOM 7817 C LIG 1 141.026 147.842 176.735 1.00 2.09 LIG
1756ATOM 7818 C1 LIG 1 142.110 147.705 175.990 1.00 2.09 LIG
1757ATOM 7819 C2 LIG 1 142.419 148.794 175.047 1.00 2.00 LIG
1758ATOM 7820 C3 LIG 1 141.458 145.699 176.484 1.00 2.00 LIG
1759ATOM 7821 C4 LIG 1 140.801 150.182 176.271 1.00 2.00 LIG
1760ATOM 7822 H LIG 1 139.736 146.330 177.504 1.00 0.22 LIG
1761ATOM 7823 H1 LIG 1 143.066 146.010 175.170 1.00 0.22 LIG
1762ATOM 7824 H2 LIG 1 139.622 149.085 177.579 1.00 0.22 LIG
1763ATOM 7825 H3 LIG 1 141.939 150.727 174.631 1.00 0.22 LIG
1764TER
1765REMARK FILE_NAME : seed-1-7-0-0-0.crd
1766REMARK CLUSTER_NUM : 26
1767REMARK CLUSTER_MEMBER : 1
1768REMARK MEMBER_ENERGY : -96.192206
1769REMARK MEMBER_SCORE : -96.192206
1770REMARK SP-dG : -5.3658
1771REMARK Polar : 14.5373
1772REMARK Nonpolar : -23.9484
1773REMARK Inter : -9.4111
1774REMARK Polar15 : -2.1425
1775REMARK RMSD : 266.5208
1776ATOM 7810 O LIG 1 142.867 131.979 181.761 1.00 1.70 LIG
1777ATOM 7811 O1 LIG 1 138.433 129.332 182.920 1.00 1.70 LIG
1778ATOM 7812 O2 LIG 1 143.839 132.130 186.201 1.00 1.70 LIG
1779ATOM 7813 N LIG 1 139.912 130.051 184.565 1.00 1.85 LIG
1780ATOM 7814 N1 LIG 1 140.394 130.431 182.458 1.00 1.85 LIG
1781ATOM 7815 N2 LIG 1 141.851 131.185 185.569 1.00 1.85 LIG
1782ATOM 7816 N3 LIG 1 143.261 132.206 184.020 1.00 1.85 LIG
1783ATOM 7817 C LIG 1 141.065 130.753 184.535 1.00 2.09 LIG
1784ATOM 7818 C1 LIG 1 141.351 130.963 183.260 1.00 2.09 LIG
1785ATOM 7819 C2 LIG 1 142.548 131.770 182.921 1.00 2.00 LIG
1786ATOM 7820 C3 LIG 1 139.468 129.860 183.281 1.00 2.00 LIG
1787ATOM 7821 C4 LIG 1 143.010 131.898 185.342 1.00 2.00 LIG
1788ATOM 7822 H LIG 1 139.414 129.764 185.403 1.00 0.22 LIG
1789ATOM 7823 H1 LIG 1 140.356 130.478 181.450 1.00 0.22 LIG
1790ATOM 7824 H2 LIG 1 141.584 131.031 186.540 1.00 0.22 LIG
1791ATOM 7825 H3 LIG 1 144.083 132.765 183.847 1.00 0.22 LIG
1792TER
1793REMARK FILE_NAME : seed-1-5-0-2-1.crd
1794REMARK CLUSTER_NUM : 27
1795REMARK CLUSTER_MEMBER : 1
1796REMARK MEMBER_ENERGY : -94.269595
1797REMARK MEMBER_SCORE : -94.269595
1798REMARK SP-dG : -5.3868
1799REMARK Polar : 14.2223
1800REMARK Nonpolar : -23.9660
1801REMARK Inter : -9.7437
1802REMARK Polar15 : -2.6325
1803REMARK RMSD : 270.2827
1804ATOM 7810 O LIG 1 142.085 145.422 177.285 1.00 1.70 LIG
1805ATOM 7811 O1 LIG 1 138.637 148.812 179.382 1.00 1.70 LIG
1806ATOM 7812 O2 LIG 1 143.285 148.599 174.333 1.00 1.70 LIG
1807ATOM 7813 N LIG 1 139.908 149.317 177.523 1.00 1.85 LIG
1808ATOM 7814 N1 LIG 1 139.870 147.237 178.221 1.00 1.85 LIG
1809ATOM 7815 N2 LIG 1 141.535 149.027 175.715 1.00 1.85 LIG
1810ATOM 7816 N3 LIG 1 142.502 146.912 175.617 1.00 1.85 LIG
1811ATOM 7817 C LIG 1 140.730 148.595 176.729 1.00 2.09 LIG
1812ATOM 7818 C1 LIG 1 140.700 147.344 177.157 1.00 2.09 LIG
1813ATOM 7819 C2 LIG 1 141.748 146.411 176.660 1.00 2.00 LIG
1814ATOM 7820 C3 LIG 1 139.346 148.477 178.450 1.00 2.00 LIG
1815ATOM 7821 C4 LIG 1 142.464 148.197 175.128 1.00 2.00 LIG
1816ATOM 7822 H LIG 1 139.738 150.308 177.459 1.00 0.22 LIG
1817ATOM 7823 H1 LIG 1 139.574 146.349 178.632 1.00 0.22 LIG
1818ATOM 7824 H2 LIG 1 141.513 149.989 175.408 1.00 0.22 LIG
1819ATOM 7825 H3 LIG 1 143.249 146.323 175.284 1.00 0.22 LIG
1820TER
1821REMARK FILE_NAME : seed-1-5-0-2-2.crd
1822REMARK CLUSTER_NUM : 27
1823REMARK CLUSTER_MEMBER : 2
1824REMARK MEMBER_ENERGY : -77.478804
1825REMARK MEMBER_SCORE : -77.478804
1826REMARK SP-dG : -4.2531
1827REMARK Polar : 19.8967
1828REMARK Nonpolar : -15.6525
1829REMARK Inter : 4.2441
1830REMARK Polar15 : 14.1925
1831REMARK RMSD : 269.9404
1832ATOM 7810 O LIG 1 140.050 145.099 175.619 1.00 1.70 LIG
1833ATOM 7811 O1 LIG 1 139.409 149.824 178.046 1.00 1.70 LIG
1834ATOM 7812 O2 LIG 1 144.331 145.544 175.701 1.00 1.70 LIG
1835ATOM 7813 N LIG 1 141.423 148.924 177.387 1.00 1.85 LIG
1836ATOM 7814 N1 LIG 1 139.643 147.636 177.297 1.00 1.85 LIG
1837ATOM 7815 N2 LIG 1 143.055 147.289 176.515 1.00 1.85 LIG
1838ATOM 7816 N3 LIG 1 142.200 145.156 176.256 1.00 1.85 LIG
1839ATOM 7817 C LIG 1 141.820 147.715 176.933 1.00 2.09 LIG
1840ATOM 7818 C1 LIG 1 140.745 146.952 176.900 1.00 2.09 LIG
1841ATOM 7819 C2 LIG 1 140.905 145.604 176.312 1.00 2.00 LIG
1842ATOM 7820 C3 LIG 1 140.070 148.893 177.621 1.00 2.00 LIG
1843ATOM 7821 C4 LIG 1 143.285 145.971 176.149 1.00 2.00 LIG
1844ATOM 7822 H LIG 1 142.011 149.733 177.499 1.00 0.22 LIG
1845ATOM 7823 H1 LIG 1 138.699 147.250 177.329 1.00 0.22 LIG
1846ATOM 7824 H2 LIG 1 143.835 147.931 176.468 1.00 0.22 LIG
1847ATOM 7825 H3 LIG 1 142.307 144.236 175.854 1.00 0.22 LIG
1848TER
1849REMARK FILE_NAME : seed-2-12-0-0-2.crd
1850REMARK CLUSTER_NUM : 28
1851REMARK CLUSTER_MEMBER : 1
1852REMARK MEMBER_ENERGY : -93.077138
1853REMARK MEMBER_SCORE : -93.077138
1854REMARK SP-dG : -5.3259
1855REMARK Polar : 13.8234
1856REMARK Nonpolar : -23.0641
1857REMARK Inter : -9.2407
1858REMARK Polar15 : -2.3290
1859REMARK RMSD : 269.1360
1860ATOM 7810 O LIG 1 143.992 138.745 183.788 1.00 1.70 LIG
1861ATOM 7811 O1 LIG 1 140.654 138.569 179.864 1.00 1.70 LIG
1862ATOM 7812 O2 LIG 1 145.627 134.709 182.263 1.00 1.70 LIG
1863ATOM 7813 N LIG 1 142.545 137.268 179.840 1.00 1.85 LIG
1864ATOM 7814 N1 LIG 1 142.372 138.856 181.347 1.00 1.85 LIG
1865ATOM 7815 N2 LIG 1 144.297 135.964 180.922 1.00 1.85 LIG
1866ATOM 7816 N3 LIG 1 144.785 136.680 183.075 1.00 1.85 LIG
1867ATOM 7817 C LIG 1 143.511 137.070 180.758 1.00 2.09 LIG
1868ATOM 7818 C1 LIG 1 143.418 138.048 181.642 1.00 2.09 LIG
1869ATOM 7819 C2 LIG 1 144.088 137.874 182.942 1.00 2.00 LIG
1870ATOM 7820 C3 LIG 1 141.784 138.334 180.241 1.00 2.00 LIG
1871ATOM 7821 C4 LIG 1 144.975 135.725 182.099 1.00 2.00 LIG
1872ATOM 7822 H LIG 1 142.285 136.621 179.114 1.00 0.22 LIG
1873ATOM 7823 H1 LIG 1 141.982 139.564 181.958 1.00 0.22 LIG
1874ATOM 7824 H2 LIG 1 144.333 135.256 180.207 1.00 0.22 LIG
1875ATOM 7825 H3 LIG 1 145.259 136.549 183.957 1.00 0.22 LIG
1876TER
1877REMARK FILE_NAME : seed-2-1-1-2-2.crd
1878REMARK CLUSTER_NUM : 29
1879REMARK CLUSTER_MEMBER : 1
1880REMARK MEMBER_ENERGY : -93.015304
1881REMARK MEMBER_SCORE : -93.015304
1882REMARK SP-dG : -5.1779
1883REMARK Polar : 17.4684
1884REMARK Nonpolar : -23.8575
1885REMARK Inter : -6.3891
1886REMARK Polar15 : 2.3451
1887REMARK RMSD : 266.5453
1888ATOM 7810 O LIG 1 140.396 130.404 181.359 1.00 1.70 LIG
1889ATOM 7811 O1 LIG 1 144.644 133.563 181.712 1.00 1.70 LIG
1890ATOM 7812 O2 LIG 1 140.305 130.231 185.924 1.00 1.70 LIG
1891ATOM 7813 N LIG 1 143.472 132.839 183.577 1.00 1.85 LIG
1892ATOM 7814 N1 LIG 1 142.899 132.073 181.608 1.00 1.85 LIG
1893ATOM 7815 N2 LIG 1 141.816 131.610 184.915 1.00 1.85 LIG
1894ATOM 7816 N3 LIG 1 140.333 130.316 183.664 1.00 1.85 LIG
1895ATOM 7817 C LIG 1 142.448 131.976 183.758 1.00 2.09 LIG
1896ATOM 7818 C1 LIG 1 142.113 131.513 182.564 1.00 2.09 LIG
1897ATOM 7819 C2 LIG 1 140.884 130.683 182.446 1.00 2.00 LIG
1898ATOM 7820 C3 LIG 1 143.769 132.905 182.245 1.00 2.00 LIG
1899ATOM 7821 C4 LIG 1 140.768 130.716 184.912 1.00 2.00 LIG
1900ATOM 7822 H LIG 1 143.880 133.437 184.289 1.00 0.22 LIG
1901ATOM 7823 H1 LIG 1 142.844 131.933 180.608 1.00 0.22 LIG
1902ATOM 7824 H2 LIG 1 142.107 131.981 185.816 1.00 0.22 LIG
1903ATOM 7825 H3 LIG 1 139.529 129.704 183.659 1.00 0.22 LIG
1904TER
1905REMARK FILE_NAME : seed-1-7-0-1-2.crd
1906REMARK CLUSTER_NUM : 29
1907REMARK CLUSTER_MEMBER : 2
1908REMARK MEMBER_ENERGY : -92.880629
1909REMARK MEMBER_SCORE : -92.880629
1910REMARK SP-dG : -5.2313
1911REMARK Polar : 19.4861
1912REMARK Nonpolar : -25.7276
1913REMARK Inter : -6.2415
1914REMARK Polar15 : 3.5015
1915REMARK RMSD : 266.5626
1916ATOM 7810 O LIG 1 140.241 130.171 181.716 1.00 1.70 LIG
1917ATOM 7811 O1 LIG 1 144.256 133.505 181.474 1.00 1.70 LIG
1918ATOM 7812 O2 LIG 1 140.187 130.687 186.245 1.00 1.70 LIG
1919ATOM 7813 N LIG 1 143.389 132.800 183.510 1.00 1.85 LIG
1920ATOM 7814 N1 LIG 1 142.705 131.825 181.673 1.00 1.85 LIG
1921ATOM 7815 N2 LIG 1 141.856 131.684 185.059 1.00 1.85 LIG
1922ATOM 7816 N3 LIG 1 140.252 130.348 184.016 1.00 1.85 LIG
1923ATOM 7817 C LIG 1 142.437 131.904 183.846 1.00 2.09 LIG
1924ATOM 7818 C1 LIG 1 142.043 131.308 182.731 1.00 2.09 LIG
1925ATOM 7819 C2 LIG 1 140.784 130.525 182.752 1.00 2.00 LIG
1926ATOM 7820 C3 LIG 1 143.559 132.776 182.152 1.00 2.00 LIG
1927ATOM 7821 C4 LIG 1 140.737 130.893 185.188 1.00 2.00 LIG
1928ATOM 7822 H LIG 1 143.790 133.489 184.139 1.00 0.22 LIG
1929ATOM 7823 H1 LIG 1 142.496 131.642 180.703 1.00 0.22 LIG
1930ATOM 7824 H2 LIG 1 142.162 132.182 185.892 1.00 0.22 LIG
1931ATOM 7825 H3 LIG 1 139.402 129.809 184.109 1.00 0.22 LIG
1932TER
1933REMARK FILE_NAME : seed-1-7-1-2-1.crd
1934REMARK CLUSTER_NUM : 29
1935REMARK CLUSTER_MEMBER : 3
1936REMARK MEMBER_ENERGY : -90.095587
1937REMARK MEMBER_SCORE : -90.095587
1938REMARK SP-dG : -4.9260
1939REMARK Polar : 17.1882
1940REMARK Nonpolar : -21.0140
1941REMARK Inter : -3.8258
1942REMARK Polar15 : 4.7683
1943REMARK RMSD : 266.8830
1944ATOM 7810 O LIG 1 140.948 130.866 181.131 1.00 1.70 LIG
1945ATOM 7811 O1 LIG 1 144.721 134.574 181.018 1.00 1.70 LIG
1946ATOM 7812 O2 LIG 1 141.690 130.389 185.606 1.00 1.70 LIG
1947ATOM 7813 N LIG 1 144.046 133.537 182.983 1.00 1.85 LIG
1948ATOM 7814 N1 LIG 1 143.282 132.788 181.078 1.00 1.85 LIG
1949ATOM 7815 N2 LIG 1 142.844 131.989 184.460 1.00 1.85 LIG
1950ATOM 7816 N3 LIG 1 141.341 130.583 183.379 1.00 1.85 LIG
1951ATOM 7817 C LIG 1 143.221 132.499 183.250 1.00 2.09 LIG
1952ATOM 7818 C1 LIG 1 142.778 132.038 182.095 1.00 2.09 LIG
1953ATOM 7819 C2 LIG 1 141.628 131.087 182.121 1.00 2.00 LIG
1954ATOM 7820 C3 LIG 1 144.100 133.727 181.631 1.00 2.00 LIG
1955ATOM 7821 C4 LIG 1 141.927 130.967 184.565 1.00 2.00 LIG
1956ATOM 7822 H LIG 1 144.460 134.151 183.675 1.00 0.22 LIG
1957ATOM 7823 H1 LIG 1 143.051 132.718 180.098 1.00 0.22 LIG
1958ATOM 7824 H2 LIG 1 143.203 132.391 185.317 1.00 0.22 LIG
1959ATOM 7825 H3 LIG 1 140.583 129.922 183.459 1.00 0.22 LIG
1960TER
1961REMARK FILE_NAME : seed-1-11-1-0-2.crd
1962REMARK CLUSTER_NUM : 30
1963REMARK CLUSTER_MEMBER : 1
1964REMARK MEMBER_ENERGY : -92.825501
1965REMARK MEMBER_SCORE : -92.825501
1966REMARK SP-dG : -5.0387
1967REMARK Polar : 14.1729
1968REMARK Nonpolar : -20.2543
1969REMARK Inter : -6.0814
1970REMARK Polar15 : 1.0050
1971REMARK RMSD : 269.2478
1972ATOM 7810 O LIG 1 145.780 135.206 183.908 1.00 1.70 LIG
1973ATOM 7811 O1 LIG 1 143.043 139.784 182.794 1.00 1.70 LIG
1974ATOM 7812 O2 LIG 1 143.542 133.310 180.505 1.00 1.70 LIG
1975ATOM 7813 N LIG 1 142.884 137.855 181.549 1.00 1.85 LIG
1976ATOM 7814 N1 LIG 1 144.258 137.864 183.254 1.00 1.85 LIG
1977ATOM 7815 N2 LIG 1 143.243 135.544 180.861 1.00 1.85 LIG
1978ATOM 7816 N3 LIG 1 144.772 134.329 182.108 1.00 1.85 LIG
1979ATOM 7817 C LIG 1 143.477 136.643 181.623 1.00 2.09 LIG
1980ATOM 7818 C1 LIG 1 144.316 136.653 182.641 1.00 2.09 LIG
1981ATOM 7819 C2 LIG 1 145.058 135.384 182.947 1.00 2.00 LIG
1982ATOM 7820 C3 LIG 1 143.370 138.636 182.562 1.00 2.00 LIG
1983ATOM 7821 C4 LIG 1 143.844 134.326 181.104 1.00 2.00 LIG
1984ATOM 7822 H LIG 1 142.206 138.160 180.867 1.00 0.22 LIG
1985ATOM 7823 H1 LIG 1 144.812 138.157 184.052 1.00 0.22 LIG
1986ATOM 7824 H2 LIG 1 142.544 135.600 180.136 1.00 0.22 LIG
1987ATOM 7825 H3 LIG 1 145.215 133.454 182.331 1.00 0.22 LIG
1988TER
1989REMARK FILE_NAME : seed-2-17-0-3-1.crd
1990REMARK CLUSTER_NUM : 30
1991REMARK CLUSTER_MEMBER : 2
1992REMARK MEMBER_ENERGY : -92.296937
1993REMARK MEMBER_SCORE : -92.296937
1994REMARK SP-dG : -5.0089
1995REMARK Polar : 16.2422
1996REMARK Nonpolar : -21.2785
1997REMARK Inter : -5.0363
1998REMARK Polar15 : 3.0848
1999REMARK RMSD : 269.3378
2000ATOM 7810 O LIG 1 145.483 136.037 183.974 1.00 1.70 LIG
2001ATOM 7811 O1 LIG 1 143.116 140.447 181.930 1.00 1.70 LIG
2002ATOM 7812 O2 LIG 1 143.579 133.663 180.663 1.00 1.70 LIG
2003ATOM 7813 N LIG 1 142.879 138.336 181.036 1.00 1.85 LIG
2004ATOM 7814 N1 LIG 1 144.116 138.563 182.839 1.00 1.85 LIG
2005ATOM 7815 N2 LIG 1 143.185 135.923 180.733 1.00 1.85 LIG
2006ATOM 7816 N3 LIG 1 144.606 134.896 182.249 1.00 1.85 LIG
2007ATOM 7817 C LIG 1 143.375 137.120 181.358 1.00 2.09 LIG
2008ATOM 7818 C1 LIG 1 144.118 137.264 182.439 1.00 2.09 LIG
2009ATOM 7819 C2 LIG 1 144.828 136.057 182.955 1.00 2.00 LIG
2010ATOM 7820 C3 LIG 1 143.346 139.252 181.944 1.00 2.00 LIG
2011ATOM 7821 C4 LIG 1 143.780 134.752 181.172 1.00 2.00 LIG
2012ATOM 7822 H LIG 1 142.305 138.568 180.239 1.00 0.22 LIG
2013ATOM 7823 H1 LIG 1 144.653 138.950 183.608 1.00 0.22 LIG
2014ATOM 7824 H2 LIG 1 142.582 135.887 179.926 1.00 0.22 LIG
2015ATOM 7825 H3 LIG 1 145.040 134.068 182.621 1.00 0.22 LIG
2016TER
2017REMARK FILE_NAME : seed-1-8-1-0-1.crd
2018REMARK CLUSTER_NUM : 31
2019REMARK CLUSTER_MEMBER : 1
2020REMARK MEMBER_ENERGY : -91.649835
2021REMARK MEMBER_SCORE : -91.649835
2022REMARK SP-dG : -4.9972
2023REMARK Polar : 12.6346
2024REMARK Nonpolar : -18.8212
2025REMARK Inter : -6.1866
2026REMARK Polar15 : 0.1307
2027REMARK RMSD : 269.3747
2028ATOM 7810 O LIG 1 147.300 132.497 179.772 1.00 1.70 LIG
2029ATOM 7811 O1 LIG 1 143.362 135.711 181.421 1.00 1.70 LIG
2030ATOM 7812 O2 LIG 1 149.388 133.169 183.619 1.00 1.70 LIG
2031ATOM 7813 N LIG 1 145.304 135.345 182.651 1.00 1.85 LIG
2032ATOM 7814 N1 LIG 1 145.115 134.438 180.660 1.00 1.85 LIG
2033ATOM 7815 N2 LIG 1 147.497 134.394 183.210 1.00 1.85 LIG
2034ATOM 7816 N3 LIG 1 148.520 133.166 181.543 1.00 1.85 LIG
2035ATOM 7817 C LIG 1 146.438 134.653 182.395 1.00 2.09 LIG
2036ATOM 7818 C1 LIG 1 146.321 134.123 181.195 1.00 2.09 LIG
2037ATOM 7819 C2 LIG 1 147.422 133.240 180.722 1.00 2.00 LIG
2038ATOM 7820 C3 LIG 1 144.474 135.237 181.565 1.00 2.00 LIG
2039ATOM 7821 C4 LIG 1 148.567 133.610 182.833 1.00 2.00 LIG
2040ATOM 7822 H LIG 1 145.092 135.864 183.497 1.00 0.22 LIG
2041ATOM 7823 H1 LIG 1 144.766 134.168 179.751 1.00 0.22 LIG
2042ATOM 7824 H2 LIG 1 147.483 134.780 184.143 1.00 0.22 LIG
2043ATOM 7825 H3 LIG 1 149.273 132.560 181.264 1.00 0.22 LIG
2044TER
2045REMARK FILE_NAME : seed-1-7-1-0-1.crd
2046REMARK CLUSTER_NUM : 31
2047REMARK CLUSTER_MEMBER : 2
2048REMARK MEMBER_ENERGY : -91.111360
2049REMARK MEMBER_SCORE : -91.111360
2050REMARK SP-dG : -4.7820
2051REMARK Polar : 7.9115
2052REMARK Nonpolar : -13.4901
2053REMARK Inter : -5.5786
2054REMARK Polar15 : -1.6228
2055REMARK RMSD : 269.9638
2056ATOM 7810 O LIG 1 148.691 134.122 179.505 1.00 1.70 LIG
2057ATOM 7811 O1 LIG 1 144.305 136.951 180.978 1.00 1.70 LIG
2058ATOM 7812 O2 LIG 1 149.271 133.078 183.822 1.00 1.70 LIG
2059ATOM 7813 N LIG 1 145.601 135.738 182.468 1.00 1.85 LIG
2060ATOM 7814 N1 LIG 1 146.262 135.888 180.387 1.00 1.85 LIG
2061ATOM 7815 N2 LIG 1 147.426 134.326 183.268 1.00 1.85 LIG
2062ATOM 7816 N3 LIG 1 148.914 133.597 181.665 1.00 1.85 LIG
2063ATOM 7817 C LIG 1 146.730 135.009 182.323 1.00 2.09 LIG
2064ATOM 7818 C1 LIG 1 147.115 135.085 181.065 1.00 2.09 LIG
2065ATOM 7819 C2 LIG 1 148.304 134.277 180.648 1.00 2.00 LIG
2066ATOM 7820 C3 LIG 1 145.294 136.299 181.259 1.00 2.00 LIG
2067ATOM 7821 C4 LIG 1 148.577 133.623 182.983 1.00 2.00 LIG
2068ATOM 7822 H LIG 1 145.090 135.899 183.328 1.00 0.22 LIG
2069ATOM 7823 H1 LIG 1 146.327 136.148 179.411 1.00 0.22 LIG
2070ATOM 7824 H2 LIG 1 147.116 134.404 184.226 1.00 0.22 LIG
2071ATOM 7825 H3 LIG 1 149.791 133.145 181.447 1.00 0.22 LIG
2072TER
2073REMARK FILE_NAME : seed-2-6-0-0-0.crd
2074REMARK CLUSTER_NUM : 32
2075REMARK CLUSTER_MEMBER : 1
2076REMARK MEMBER_ENERGY : -90.242307
2077REMARK MEMBER_SCORE : -90.242307
2078REMARK SP-dG : -4.8102
2079REMARK Polar : 6.8335
2080REMARK Nonpolar : -13.0906
2081REMARK Inter : -6.2572
2082REMARK Polar15 : -2.8405
2083REMARK RMSD : 266.9621
2084ATOM 7810 O LIG 1 143.896 130.767 186.560 1.00 1.70 LIG
2085ATOM 7811 O1 LIG 1 143.326 127.265 182.973 1.00 1.70 LIG
2086ATOM 7812 O2 LIG 1 139.651 132.254 185.711 1.00 1.70 LIG
2087ATOM 7813 N LIG 1 141.777 128.972 183.166 1.00 1.85 LIG
2088ATOM 7814 N1 LIG 1 143.715 129.183 184.154 1.00 1.85 LIG
2089ATOM 7815 N2 LIG 1 140.634 130.795 184.300 1.00 1.85 LIG
2090ATOM 7816 N3 LIG 1 141.843 131.716 186.064 1.00 1.85 LIG
2091ATOM 7817 C LIG 1 141.735 130.083 183.935 1.00 2.09 LIG
2092ATOM 7818 C1 LIG 1 142.917 130.216 184.516 1.00 2.09 LIG
2093ATOM 7819 C2 LIG 1 142.968 130.967 185.794 1.00 2.00 LIG
2094ATOM 7820 C3 LIG 1 143.003 128.383 183.329 1.00 2.00 LIG
2095ATOM 7821 C4 LIG 1 140.649 131.649 185.384 1.00 2.00 LIG
2096ATOM 7822 H LIG 1 140.989 128.561 182.682 1.00 0.22 LIG
2097ATOM 7823 H1 LIG 1 144.597 128.943 184.587 1.00 0.22 LIG
2098ATOM 7824 H2 LIG 1 139.740 130.607 183.872 1.00 0.22 LIG
2099ATOM 7825 H3 LIG 1 141.809 132.192 186.971 1.00 0.22 LIG
2100TER
2101REMARK FILE_NAME : seed-2-0-0-1-3.crd
2102REMARK CLUSTER_NUM : 33
2103REMARK CLUSTER_MEMBER : 1
2104REMARK MEMBER_ENERGY : -88.780444
2105REMARK MEMBER_SCORE : -88.780444
2106REMARK SP-dG : -4.9273
2107REMARK Polar : 23.4160
2108REMARK Nonpolar : -25.0571
2109REMARK Inter : -1.6411
2110REMARK Polar15 : 10.0669
2111REMARK RMSD : 270.9204
2112ATOM 7810 O LIG 1 140.550 148.743 174.463 1.00 1.70 LIG
2113ATOM 7811 O1 LIG 1 140.665 151.858 178.750 1.00 1.70 LIG
2114ATOM 7812 O2 LIG 1 142.431 145.448 176.954 1.00 1.70 LIG
2115ATOM 7813 N LIG 1 141.312 149.638 178.800 1.00 1.85 LIG
2116ATOM 7814 N1 LIG 1 140.491 150.444 176.935 1.00 1.85 LIG
2117ATOM 7815 N2 LIG 1 141.808 147.371 177.991 1.00 1.85 LIG
2118ATOM 7816 N3 LIG 1 141.256 146.986 175.763 1.00 1.85 LIG
2119ATOM 7817 C LIG 1 141.308 148.637 177.889 1.00 2.09 LIG
2120ATOM 7818 C1 LIG 1 140.803 149.130 176.773 1.00 2.09 LIG
2121ATOM 7819 C2 LIG 1 140.815 148.278 175.555 1.00 2.00 LIG
2122ATOM 7820 C3 LIG 1 140.785 150.765 178.227 1.00 2.00 LIG
2123ATOM 7821 C4 LIG 1 141.819 146.497 176.920 1.00 2.00 LIG
2124ATOM 7822 H LIG 1 141.674 149.586 179.741 1.00 0.22 LIG
2125ATOM 7823 H1 LIG 1 140.143 151.064 176.214 1.00 0.22 LIG
2126ATOM 7824 H2 LIG 1 142.262 147.055 178.834 1.00 0.22 LIG
2127ATOM 7825 H3 LIG 1 141.268 146.371 174.963 1.00 0.22 LIG
2128TER
2129REMARK FILE_NAME : seed-1-7-1-0-3.crd
2130REMARK CLUSTER_NUM : 34
2131REMARK CLUSTER_MEMBER : 1
2132REMARK MEMBER_ENERGY : -88.689769
2133REMARK MEMBER_SCORE : -88.689769
2134REMARK SP-dG : -4.6562
2135REMARK Polar : 13.5523
2136REMARK Nonpolar : -15.8102
2137REMARK Inter : -2.2580
2138REMARK Polar15 : 4.5182
2139REMARK RMSD : 266.6675
2140ATOM 7810 O LIG 1 141.925 131.840 180.096 1.00 1.70 LIG
2141ATOM 7811 O1 LIG 1 140.165 129.918 184.666 1.00 1.70 LIG
2142ATOM 7812 O2 LIG 1 144.998 134.289 182.383 1.00 1.70 LIG
2143ATOM 7813 N LIG 1 141.909 131.444 184.555 1.00 1.85 LIG
2144ATOM 7814 N1 LIG 1 141.144 130.553 182.694 1.00 1.85 LIG
2145ATOM 7815 N2 LIG 1 143.579 132.922 183.536 1.00 1.85 LIG
2146ATOM 7816 N3 LIG 1 143.577 132.966 181.222 1.00 1.85 LIG
2147ATOM 7817 C LIG 1 142.620 131.954 183.523 1.00 2.09 LIG
2148ATOM 7818 C1 LIG 1 142.164 131.403 182.412 1.00 2.09 LIG
2149ATOM 7819 C2 LIG 1 142.564 132.026 181.122 1.00 2.00 LIG
2150ATOM 7820 C3 LIG 1 140.987 130.566 184.050 1.00 2.00 LIG
2151ATOM 7821 C4 LIG 1 144.117 133.453 182.387 1.00 2.00 LIG
2152ATOM 7822 H LIG 1 141.980 131.718 185.531 1.00 0.22 LIG
2153ATOM 7823 H1 LIG 1 140.557 130.061 182.034 1.00 0.22 LIG
2154ATOM 7824 H2 LIG 1 143.831 133.373 184.410 1.00 0.22 LIG
2155ATOM 7825 H3 LIG 1 143.888 133.425 180.379 1.00 0.22 LIG
2156TER
2157REMARK FILE_NAME : seed-2-6-0-1-1.crd
2158REMARK CLUSTER_NUM : 34
2159REMARK CLUSTER_MEMBER : 2
2160REMARK MEMBER_ENERGY : -87.207623
2161REMARK MEMBER_SCORE : -87.207623
2162REMARK SP-dG : -4.5128
2163REMARK Polar : 13.1524
2164REMARK Nonpolar : -14.0357
2165REMARK Inter : -0.8833
2166REMARK Polar15 : 5.6930
2167REMARK RMSD : 267.1770
2168ATOM 7810 O LIG 1 142.513 132.657 179.767 1.00 1.70 LIG
2169ATOM 7811 O1 LIG 1 141.624 129.976 184.249 1.00 1.70 LIG
2170ATOM 7812 O2 LIG 1 145.525 135.238 182.024 1.00 1.70 LIG
2171ATOM 7813 N LIG 1 142.948 131.886 184.168 1.00 1.85 LIG
2172ATOM 7814 N1 LIG 1 142.122 131.081 182.299 1.00 1.85 LIG
2173ATOM 7815 N2 LIG 1 144.304 133.685 183.165 1.00 1.85 LIG
2174ATOM 7816 N3 LIG 1 144.132 133.881 180.866 1.00 1.85 LIG
2175ATOM 7817 C LIG 1 143.433 132.632 183.146 1.00 2.09 LIG
2176ATOM 7818 C1 LIG 1 142.931 132.138 182.031 1.00 2.09 LIG
2177ATOM 7819 C2 LIG 1 143.172 132.889 180.771 1.00 2.00 LIG
2178ATOM 7820 C3 LIG 1 142.156 130.893 183.651 1.00 2.00 LIG
2179ATOM 7821 C4 LIG 1 144.713 134.336 182.025 1.00 2.00 LIG
2180ATOM 7822 H LIG 1 143.112 132.048 185.154 1.00 0.22 LIG
2181ATOM 7823 H1 LIG 1 141.605 130.525 181.632 1.00 0.22 LIG
2182ATOM 7824 H2 LIG 1 144.609 134.071 184.053 1.00 0.22 LIG
2183ATOM 7825 H3 LIG 1 144.361 134.408 180.036 1.00 0.22 LIG
2184TER
2185REMARK FILE_NAME : seed-1-20-0-2-1.crd
2186REMARK CLUSTER_NUM : 35
2187REMARK CLUSTER_MEMBER : 1
2188REMARK MEMBER_ENERGY : -88.689079
2189REMARK MEMBER_SCORE : -88.689079
2190REMARK SP-dG : -4.8224
2191REMARK Polar : 16.5432
2192REMARK Nonpolar : -19.5016
2193REMARK Inter : -2.9584
2194REMARK Polar15 : 5.3132
2195REMARK RMSD : 277.4523
2196ATOM 7810 O LIG 1 154.818 128.688 192.050 1.00 1.70 LIG
2197ATOM 7811 O1 LIG 1 149.548 130.166 191.861 1.00 1.70 LIG
2198ATOM 7812 O2 LIG 1 155.548 132.302 189.355 1.00 1.70 LIG
2199ATOM 7813 N LIG 1 151.243 131.234 190.768 1.00 1.85 LIG
2200ATOM 7814 N1 LIG 1 151.778 129.463 191.915 1.00 1.85 LIG
2201ATOM 7815 N2 LIG 1 153.475 131.856 190.055 1.00 1.85 LIG
2202ATOM 7816 N3 LIG 1 155.208 130.525 190.775 1.00 1.85 LIG
2203ATOM 7817 C LIG 1 152.582 131.077 190.707 1.00 2.09 LIG
2204ATOM 7818 C1 LIG 1 152.916 130.014 191.403 1.00 2.09 LIG
2205ATOM 7819 C2 LIG 1 154.380 129.671 191.482 1.00 2.00 LIG
2206ATOM 7820 C3 LIG 1 150.723 130.246 191.544 1.00 2.00 LIG
2207ATOM 7821 C4 LIG 1 154.817 131.616 190.041 1.00 2.00 LIG
2208ATOM 7822 H LIG 1 150.737 131.999 190.353 1.00 0.22 LIG
2209ATOM 7823 H1 LIG 1 151.744 128.713 192.606 1.00 0.22 LIG
2210ATOM 7824 H2 LIG 1 153.182 132.672 189.531 1.00 0.22 LIG
2211ATOM 7825 H3 LIG 1 156.194 130.304 190.740 1.00 0.22 LIG
2212TER
2213REMARK FILE_NAME : seed-1-0-0-1-3.crd
2214REMARK CLUSTER_NUM : 36
2215REMARK CLUSTER_MEMBER : 1
2216REMARK MEMBER_ENERGY : -87.981780
2217REMARK MEMBER_SCORE : -87.981780
2218REMARK SP-dG : -4.8810
2219REMARK Polar : 15.2666
2220REMARK Nonpolar : -19.2956
2221REMARK Inter : -4.0289
2222REMARK Polar15 : 3.6044
2223REMARK RMSD : 270.2677
2224ATOM 7810 O LIG 1 141.916 145.562 177.766 1.00 1.70 LIG
2225ATOM 7811 O1 LIG 1 143.665 148.801 174.078 1.00 1.70 LIG
2226ATOM 7812 O2 LIG 1 138.817 148.677 178.917 1.00 1.70 LIG
2227ATOM 7813 N LIG 1 141.740 149.263 175.266 1.00 1.85 LIG
2228ATOM 7814 N1 LIG 1 142.721 147.311 175.525 1.00 1.85 LIG
2229ATOM 7815 N2 LIG 1 140.101 149.041 177.078 1.00 1.85 LIG
2230ATOM 7816 N3 LIG 1 140.134 146.981 178.146 1.00 1.85 LIG
2231ATOM 7817 C LIG 1 141.085 148.597 176.240 1.00 2.09 LIG
2232ATOM 7818 C1 LIG 1 141.670 147.418 176.365 1.00 2.09 LIG
2233ATOM 7819 C2 LIG 1 141.231 146.517 177.444 1.00 2.00 LIG
2234ATOM 7820 C3 LIG 1 142.773 148.478 174.832 1.00 2.00 LIG
2235ATOM 7821 C4 LIG 1 139.579 148.240 178.073 1.00 2.00 LIG
2236ATOM 7822 H LIG 1 141.566 150.202 174.936 1.00 0.22 LIG
2237ATOM 7823 H1 LIG 1 143.383 146.545 175.482 1.00 0.22 LIG
2238ATOM 7824 H2 LIG 1 139.737 149.976 176.978 1.00 0.22 LIG
2239ATOM 7825 H3 LIG 1 139.690 146.295 178.749 1.00 0.22 LIG
2240TER
2241REMARK FILE_NAME : seed-1-18-0-1-2.crd
2242REMARK CLUSTER_NUM : 37
2243REMARK CLUSTER_MEMBER : 1
2244REMARK MEMBER_ENERGY : -84.329134
2245REMARK MEMBER_SCORE : -84.329134
2246REMARK SP-dG : -4.2722
2247REMARK Polar : 11.3308
2248REMARK Nonpolar : -10.3135
2249REMARK Inter : 1.0173
2250REMARK Polar15 : 6.6827
2251REMARK RMSD : 269.5776
2252ATOM 7810 O LIG 1 146.725 136.183 179.779 1.00 1.70 LIG
2253ATOM 7811 O1 LIG 1 141.920 137.641 181.587 1.00 1.70 LIG
2254ATOM 7812 O2 LIG 1 147.556 134.181 183.671 1.00 1.70 LIG
2255ATOM 7813 N LIG 1 143.382 136.281 182.753 1.00 1.85 LIG
2256ATOM 7814 N1 LIG 1 144.015 137.051 180.803 1.00 1.85 LIG
2257ATOM 7815 N2 LIG 1 145.446 135.068 183.336 1.00 1.85 LIG
2258ATOM 7816 N3 LIG 1 147.130 135.210 181.752 1.00 1.85 LIG
2259ATOM 7817 C LIG 1 144.634 135.827 182.535 1.00 2.09 LIG
2260ATOM 7818 C1 LIG 1 144.999 136.293 181.360 1.00 2.09 LIG
2261ATOM 7819 C2 LIG 1 146.362 135.960 180.906 1.00 2.00 LIG
2262ATOM 7820 C3 LIG 1 142.988 137.067 181.704 1.00 2.00 LIG
2263ATOM 7821 C4 LIG 1 146.741 134.743 182.965 1.00 2.00 LIG
2264ATOM 7822 H LIG 1 142.869 136.138 183.615 1.00 0.22 LIG
2265ATOM 7823 H1 LIG 1 144.073 137.580 179.942 1.00 0.22 LIG
2266ATOM 7824 H2 LIG 1 145.114 134.836 184.266 1.00 0.22 LIG
2267ATOM 7825 H3 LIG 1 148.081 135.027 181.475 1.00 0.22 LIG
2268TER
2269REMARK FILE_NAME : seed-1-14-0-1-1.crd
2270REMARK CLUSTER_NUM : 38
2271REMARK CLUSTER_MEMBER : 1
2272REMARK MEMBER_ENERGY : -82.506594
2273REMARK MEMBER_SCORE : -82.506594
2274REMARK SP-dG : -4.5229
2275REMARK Polar : 15.1373
2276REMARK Nonpolar : -15.4255
2277REMARK Inter : -0.2882
2278REMARK Polar15 : 7.2804
2279REMARK RMSD : 268.7197
2280ATOM 7810 O LIG 1 147.038 132.011 181.075 1.00 1.70 LIG
2281ATOM 7811 O1 LIG 1 142.350 132.627 183.276 1.00 1.70 LIG
2282ATOM 7812 O2 LIG 1 147.931 136.142 182.115 1.00 1.70 LIG
2283ATOM 7813 N LIG 1 143.668 134.458 182.711 1.00 1.85 LIG
2284ATOM 7814 N1 LIG 1 144.152 132.510 181.888 1.00 1.85 LIG
2285ATOM 7815 N2 LIG 1 145.739 135.585 182.155 1.00 1.85 LIG
2286ATOM 7816 N3 LIG 1 147.343 134.246 181.133 1.00 1.85 LIG
2287ATOM 7817 C LIG 1 144.840 134.570 182.057 1.00 2.09 LIG
2288ATOM 7818 C1 LIG 1 145.123 133.389 181.529 1.00 2.09 LIG
2289ATOM 7819 C2 LIG 1 146.554 133.127 181.162 1.00 2.00 LIG
2290ATOM 7820 C3 LIG 1 143.259 133.159 182.668 1.00 2.00 LIG
2291ATOM 7821 C4 LIG 1 147.038 135.428 181.745 1.00 2.00 LIG
2292ATOM 7822 H LIG 1 143.306 135.138 183.374 1.00 0.22 LIG
2293ATOM 7823 H1 LIG 1 144.193 131.505 181.784 1.00 0.22 LIG
2294ATOM 7824 H2 LIG 1 145.526 136.412 182.705 1.00 0.22 LIG
2295ATOM 7825 H3 LIG 1 148.331 134.112 180.976 1.00 0.22 LIG
2296TER
2297REMARK FILE_NAME : seed-2-16-0-3-2.crd
2298REMARK CLUSTER_NUM : 39
2299REMARK CLUSTER_MEMBER : 1
2300REMARK MEMBER_ENERGY : -82.323266
2301REMARK MEMBER_SCORE : -82.323266
2302REMARK SP-dG : -4.1973
2303REMARK Polar : 16.3574
2304REMARK Nonpolar : -12.7733
2305REMARK Inter : 3.5841
2306REMARK Polar15 : 11.7627
2307REMARK RMSD : 267.8919
2308ATOM 7810 O LIG 1 143.616 132.367 184.556 1.00 1.70 LIG
2309ATOM 7811 O1 LIG 1 147.034 135.706 182.102 1.00 1.70 LIG
2310ATOM 7812 O2 LIG 1 141.777 131.620 180.467 1.00 1.70 LIG
2311ATOM 7813 N LIG 1 145.294 134.679 181.021 1.00 1.85 LIG
2312ATOM 7814 N1 LIG 1 145.382 134.513 183.207 1.00 1.85 LIG
2313ATOM 7815 N2 LIG 1 143.454 133.134 180.641 1.00 1.85 LIG
2314ATOM 7816 N3 LIG 1 142.713 131.975 182.514 1.00 1.85 LIG
2315ATOM 7817 C LIG 1 144.314 133.841 181.418 1.00 2.09 LIG
2316ATOM 7818 C1 LIG 1 144.362 133.744 182.734 1.00 2.09 LIG
2317ATOM 7819 C2 LIG 1 143.512 132.691 183.386 1.00 2.00 LIG
2318ATOM 7820 C3 LIG 1 145.990 135.087 182.124 1.00 2.00 LIG
2319ATOM 7821 C4 LIG 1 142.623 132.162 181.155 1.00 2.00 LIG
2320ATOM 7822 H LIG 1 145.536 134.932 180.075 1.00 0.22 LIG
2321ATOM 7823 H1 LIG 1 145.658 134.630 184.175 1.00 0.22 LIG
2322ATOM 7824 H2 LIG 1 143.442 133.305 179.646 1.00 0.22 LIG
2323ATOM 7825 H3 LIG 1 142.114 131.278 182.930 1.00 0.22 LIG
2324TER
2325REMARK FILE_NAME : seed-1-20-0-0-1.crd
2326REMARK CLUSTER_NUM : 40
2327REMARK CLUSTER_MEMBER : 1
2328REMARK MEMBER_ENERGY : -81.806953
2329REMARK MEMBER_SCORE : -81.806953
2330REMARK SP-dG : -4.4585
2331REMARK Polar : 8.6088
2332REMARK Nonpolar : -10.5221
2333REMARK Inter : -1.9133
2334REMARK Polar15 : 2.3911
2335REMARK RMSD : 277.5517
2336ATOM 7810 O LIG 1 154.867 132.058 189.484 1.00 1.70 LIG
2337ATOM 7811 O1 LIG 1 149.938 130.921 191.259 1.00 1.70 LIG
2338ATOM 7812 O2 LIG 1 155.911 127.988 191.099 1.00 1.70 LIG
2339ATOM 7813 N LIG 1 151.830 129.779 191.962 1.00 1.85 LIG
2340ATOM 7814 N1 LIG 1 152.073 131.406 190.558 1.00 1.85 LIG
2341ATOM 7815 N2 LIG 1 154.153 129.058 191.989 1.00 1.85 LIG
2342ATOM 7816 N3 LIG 1 155.549 130.159 190.532 1.00 1.85 LIG
2343ATOM 7817 C LIG 1 153.148 129.916 191.689 1.00 2.09 LIG
2344ATOM 7818 C1 LIG 1 153.296 130.930 190.869 1.00 2.09 LIG
2345ATOM 7819 C2 LIG 1 154.645 131.169 190.284 1.00 2.00 LIG
2346ATOM 7820 C3 LIG 1 151.140 130.719 191.267 1.00 2.00 LIG
2347ATOM 7821 C4 LIG 1 155.301 129.022 191.253 1.00 2.00 LIG
2348ATOM 7822 H LIG 1 151.452 129.107 192.628 1.00 0.22 LIG
2349ATOM 7823 H1 LIG 1 151.907 132.153 189.894 1.00 0.22 LIG
2350ATOM 7824 H2 LIG 1 153.930 128.248 192.554 1.00 0.22 LIG
2351ATOM 7825 H3 LIG 1 156.411 130.200 190.006 1.00 0.22 LIG
2352TER
2353REMARK FILE_NAME : seed-1-20-1-0-1.crd
2354REMARK CLUSTER_NUM : 40
2355REMARK CLUSTER_MEMBER : 2
2356REMARK MEMBER_ENERGY : -80.285979
2357REMARK MEMBER_SCORE : -80.285979
2358REMARK SP-dG : -4.3639
2359REMARK Polar : 11.0448
2360REMARK Nonpolar : -11.0973
2361REMARK Inter : -0.0525
2362REMARK Polar15 : 5.4699
2363REMARK RMSD : 277.3436
2364ATOM 7810 O LIG 1 153.924 132.007 189.129 1.00 1.70 LIG
2365ATOM 7811 O1 LIG 1 149.482 130.480 191.482 1.00 1.70 LIG
2366ATOM 7812 O2 LIG 1 155.915 128.601 190.913 1.00 1.70 LIG
2367ATOM 7813 N LIG 1 151.565 129.601 191.983 1.00 1.85 LIG
2368ATOM 7814 N1 LIG 1 151.458 131.316 190.662 1.00 1.85 LIG
2369ATOM 7815 N2 LIG 1 153.982 129.247 191.882 1.00 1.85 LIG
2370ATOM 7816 N3 LIG 1 155.140 130.694 190.520 1.00 1.85 LIG
2371ATOM 7817 C LIG 1 152.832 129.942 191.659 1.00 2.09 LIG
2372ATOM 7818 C1 LIG 1 152.762 130.995 190.880 1.00 2.09 LIG
2373ATOM 7819 C2 LIG 1 154.005 131.397 190.174 1.00 2.00 LIG
2374ATOM 7820 C3 LIG 1 150.697 130.461 191.392 1.00 2.00 LIG
2375ATOM 7821 C4 LIG 1 155.123 129.486 191.164 1.00 2.00 LIG
2376ATOM 7822 H LIG 1 151.324 128.870 192.651 1.00 0.22 LIG
2377ATOM 7823 H1 LIG 1 151.140 132.040 190.032 1.00 0.22 LIG
2378ATOM 7824 H2 LIG 1 153.922 128.379 192.400 1.00 0.22 LIG
2379ATOM 7825 H3 LIG 1 155.946 130.844 189.925 1.00 0.22 LIG
2380TER
2381REMARK FILE_NAME : seed-1-20-0-3-1.crd
2382REMARK CLUSTER_NUM : 40
2383REMARK CLUSTER_MEMBER : 3
2384REMARK MEMBER_ENERGY : 2.726096
2385REMARK MEMBER_SCORE : 2.726096
2386REMARK SP-dG : -0.9252
2387REMARK Polar : 4.0302
2388REMARK Nonpolar : 29.7905
2389REMARK Inter : 33.8207
2390REMARK Polar15 : 35.8358
2391REMARK RMSD : 277.7258
2392ATOM 7810 O LIG 1 154.707 131.656 191.934 1.00 1.70 LIG
2393ATOM 7811 O1 LIG 1 150.252 131.365 190.920 1.00 1.70 LIG
2394ATOM 7812 O2 LIG 1 156.529 128.695 190.316 1.00 1.70 LIG
2395ATOM 7813 N LIG 1 152.226 130.421 190.197 1.00 1.85 LIG
2396ATOM 7814 N1 LIG 1 151.952 130.597 192.271 1.00 1.85 LIG
2397ATOM 7815 N2 LIG 1 154.376 129.198 190.231 1.00 1.85 LIG
2398ATOM 7816 N3 LIG 1 155.415 129.485 192.212 1.00 1.85 LIG
2399ATOM 7817 C LIG 1 153.278 129.827 190.760 1.00 2.09 LIG
2400ATOM 7818 C1 LIG 1 153.138 129.978 192.042 1.00 2.09 LIG
2401ATOM 7819 C2 LIG 1 154.501 130.516 192.328 1.00 2.00 LIG
2402ATOM 7820 C3 LIG 1 151.340 130.847 191.110 1.00 2.00 LIG
2403ATOM 7821 C4 LIG 1 155.522 129.009 190.922 1.00 2.00 LIG
2404ATOM 7822 H LIG 1 152.120 130.516 189.199 1.00 0.22 LIG
2405ATOM 7823 H1 LIG 1 151.576 130.709 193.203 1.00 0.22 LIG
2406ATOM 7824 H2 LIG 1 154.456 129.090 189.227 1.00 0.22 LIG
2407ATOM 7825 H3 LIG 1 155.124 128.717 192.800 1.00 0.22 LIG
2408TER
2409REMARK FILE_NAME : seed-2-6-1-0-1.crd
2410REMARK CLUSTER_NUM : 41
2411REMARK CLUSTER_MEMBER : 1
2412REMARK MEMBER_ENERGY : -79.550125
2413REMARK MEMBER_SCORE : -79.550125
2414REMARK SP-dG : -4.4840
2415REMARK Polar : 23.0011
2416REMARK Nonpolar : -20.1017
2417REMARK Inter : 2.8994
2418REMARK Polar15 : 14.3999
2419REMARK RMSD : 267.3902
2420ATOM 7810 O LIG 1 141.497 129.197 182.982 1.00 1.70 LIG
2421ATOM 7811 O1 LIG 1 143.578 130.473 187.407 1.00 1.70 LIG
2422ATOM 7812 O2 LIG 1 143.396 132.905 181.144 1.00 1.70 LIG
2423ATOM 7813 N LIG 1 143.412 132.078 185.754 1.00 1.85 LIG
2424ATOM 7814 N1 LIG 1 142.189 130.283 185.630 1.00 1.85 LIG
2425ATOM 7815 N2 LIG 1 143.267 132.745 183.417 1.00 1.85 LIG
2426ATOM 7816 N3 LIG 1 142.270 131.155 182.048 1.00 1.85 LIG
2427ATOM 7817 C LIG 1 142.897 132.012 184.507 1.00 2.09 LIG
2428ATOM 7818 C1 LIG 1 142.140 130.930 184.444 1.00 2.09 LIG
2429ATOM 7819 C2 LIG 1 141.878 130.351 183.105 1.00 2.00 LIG
2430ATOM 7820 C3 LIG 1 143.022 130.967 186.446 1.00 2.00 LIG
2431ATOM 7821 C4 LIG 1 142.993 132.327 182.135 1.00 2.00 LIG
2432ATOM 7822 H LIG 1 144.051 132.783 186.088 1.00 0.22 LIG
2433ATOM 7823 H1 LIG 1 141.842 129.361 185.836 1.00 0.22 LIG
2434ATOM 7824 H2 LIG 1 143.826 133.581 183.552 1.00 0.22 LIG
2435ATOM 7825 H3 LIG 1 142.149 130.777 181.122 1.00 0.22 LIG
2436TER
2437REMARK FILE_NAME : seed-1-1-0-0-1.crd
2438REMARK CLUSTER_NUM : 42
2439REMARK CLUSTER_MEMBER : 1
2440REMARK MEMBER_ENERGY : -75.964649
2441REMARK MEMBER_SCORE : -75.964649
2442REMARK SP-dG : -4.3566
2443REMARK Polar : 13.8343
2444REMARK Nonpolar : -12.8256
2445REMARK Inter : 1.0087
2446REMARK Polar15 : 7.9259
2447REMARK RMSD : 270.3128
2448ATOM 7810 O LIG 1 140.142 150.139 177.290 1.00 1.70 LIG
2449ATOM 7811 O1 LIG 1 143.858 148.931 173.977 1.00 1.70 LIG
2450ATOM 7812 O2 LIG 1 141.282 146.250 179.054 1.00 1.70 LIG
2451ATOM 7813 N LIG 1 142.710 147.313 175.068 1.00 1.85 LIG
2452ATOM 7814 N1 LIG 1 141.817 149.308 175.000 1.00 1.85 LIG
2453ATOM 7815 N2 LIG 1 141.496 146.423 176.869 1.00 1.85 LIG
2454ATOM 7816 N3 LIG 1 140.222 147.977 178.026 1.00 1.85 LIG
2455ATOM 7817 C LIG 1 141.650 147.320 175.875 1.00 2.09 LIG
2456ATOM 7818 C1 LIG 1 141.092 148.524 175.838 1.00 2.09 LIG
2457ATOM 7819 C2 LIG 1 140.371 148.960 177.068 1.00 2.00 LIG
2458ATOM 7820 C3 LIG 1 142.857 148.552 174.547 1.00 2.00 LIG
2459ATOM 7821 C4 LIG 1 140.893 146.773 178.034 1.00 2.00 LIG
2460ATOM 7822 H LIG 1 143.411 146.586 175.035 1.00 0.22 LIG
2461ATOM 7823 H1 LIG 1 141.759 150.312 174.892 1.00 0.22 LIG
2462ATOM 7824 H2 LIG 1 142.065 145.588 176.886 1.00 0.22 LIG
2463ATOM 7825 H3 LIG 1 139.798 148.266 178.890 1.00 0.22 LIG
2464TER
2465REMARK FILE_NAME : seed-1-5-0-1-3.crd
2466REMARK CLUSTER_NUM : 42
2467REMARK CLUSTER_MEMBER : 2
2468REMARK MEMBER_ENERGY : -75.927894
2469REMARK MEMBER_SCORE : -75.927894
2470REMARK SP-dG : -4.1845
2471REMARK Polar : 13.7234
2472REMARK Nonpolar : -10.9346
2473REMARK Inter : 2.7888
2474REMARK Polar15 : 9.6505
2475REMARK RMSD : 270.3238
2476ATOM 7810 O LIG 1 140.050 150.001 177.208 1.00 1.70 LIG
2477ATOM 7811 O1 LIG 1 143.928 148.981 173.939 1.00 1.70 LIG
2478ATOM 7812 O2 LIG 1 141.274 146.192 179.077 1.00 1.70 LIG
2479ATOM 7813 N LIG 1 142.941 147.359 175.167 1.00 1.85 LIG
2480ATOM 7814 N1 LIG 1 141.865 149.254 174.969 1.00 1.85 LIG
2481ATOM 7815 N2 LIG 1 141.717 146.411 176.938 1.00 1.85 LIG
2482ATOM 7816 N3 LIG 1 140.191 147.841 177.942 1.00 1.85 LIG
2483ATOM 7817 C LIG 1 141.862 147.304 175.942 1.00 2.09 LIG
2484ATOM 7818 C1 LIG 1 141.196 148.445 175.831 1.00 2.09 LIG
2485ATOM 7819 C2 LIG 1 140.356 148.837 176.999 1.00 2.00 LIG
2486ATOM 7820 C3 LIG 1 142.971 148.569 174.562 1.00 2.00 LIG
2487ATOM 7821 C4 LIG 1 140.960 146.699 178.026 1.00 2.00 LIG
2488ATOM 7822 H LIG 1 143.699 146.691 175.167 1.00 0.22 LIG
2489ATOM 7823 H1 LIG 1 141.700 150.235 174.782 1.00 0.22 LIG
2490ATOM 7824 H2 LIG 1 142.354 145.630 177.014 1.00 0.22 LIG
2491ATOM 7825 H3 LIG 1 139.650 148.080 178.755 1.00 0.22 LIG
2492TER
2493REMARK FILE_NAME : seed-1-1-1-2-3.crd
2494REMARK CLUSTER_NUM : 42
2495REMARK CLUSTER_MEMBER : 3
2496REMARK MEMBER_ENERGY : -55.499179
2497REMARK MEMBER_SCORE : -55.499179
2498REMARK SP-dG : -4.9845
2499REMARK Polar : 7.1888
2500REMARK Nonpolar : -15.1634
2501REMARK Inter : -7.9745
2502REMARK Polar15 : -4.3801
2503REMARK RMSD : 270.1615
2504ATOM 7810 O LIG 1 140.088 149.731 177.354 1.00 1.70 LIG
2505ATOM 7811 O1 LIG 1 143.675 148.881 174.095 1.00 1.70 LIG
2506ATOM 7812 O2 LIG 1 141.602 146.617 179.125 1.00 1.70 LIG
2507ATOM 7813 N LIG 1 142.685 147.164 175.174 1.00 1.85 LIG
2508ATOM 7814 N1 LIG 1 141.527 149.002 174.956 1.00 1.85 LIG
2509ATOM 7815 N2 LIG 1 141.544 146.208 176.975 1.00 1.85 LIG
2510ATOM 7816 N3 LIG 1 139.897 147.508 177.903 1.00 1.85 LIG
2511ATOM 7817 C LIG 1 141.576 147.042 175.908 1.00 2.09 LIG
2512ATOM 7818 C1 LIG 1 140.850 148.152 175.779 1.00 2.09 LIG
2513ATOM 7819 C2 LIG 1 140.115 148.555 177.023 1.00 2.00 LIG
2514ATOM 7820 C3 LIG 1 142.692 148.390 174.609 1.00 2.00 LIG
2515ATOM 7821 C4 LIG 1 140.930 146.626 178.117 1.00 2.00 LIG
2516ATOM 7822 H LIG 1 143.495 146.564 175.237 1.00 0.22 LIG
2517ATOM 7823 H1 LIG 1 141.367 149.996 174.849 1.00 0.22 LIG
2518ATOM 7824 H2 LIG 1 142.326 145.584 177.102 1.00 0.22 LIG
2519ATOM 7825 H3 LIG 1 139.155 146.920 177.526 1.00 0.22 LIG
2520TER
2521REMARK FILE_NAME : seed-1-0-1-2-3.crd
2522REMARK CLUSTER_NUM : 42
2523REMARK CLUSTER_MEMBER : 4
2524REMARK MEMBER_ENERGY : -54.128395
2525REMARK MEMBER_SCORE : -54.128395
2526REMARK SP-dG : -3.1934
2527REMARK Polar : 16.2162
2528REMARK Nonpolar : -2.0700
2529REMARK Inter : 14.1461
2530REMARK Polar15 : 22.2542
2531REMARK RMSD : 269.6321
2532ATOM 7810 O LIG 1 139.444 148.546 176.912 1.00 1.70 LIG
2533ATOM 7811 O1 LIG 1 143.952 149.080 173.897 1.00 1.70 LIG
2534ATOM 7812 O2 LIG 1 140.789 144.214 176.082 1.00 1.70 LIG
2535ATOM 7813 N LIG 1 143.517 147.474 175.387 1.00 1.85 LIG
2536ATOM 7814 N1 LIG 1 141.998 149.036 175.189 1.00 1.85 LIG
2537ATOM 7815 N2 LIG 1 142.252 145.837 176.430 1.00 1.85 LIG
2538ATOM 7816 N3 LIG 1 139.997 146.355 176.423 1.00 1.85 LIG
2539ATOM 7817 C LIG 1 142.499 147.132 176.151 1.00 2.09 LIG
2540ATOM 7818 C1 LIG 1 141.590 148.096 176.088 1.00 2.09 LIG
2541ATOM 7819 C2 LIG 1 140.208 147.715 176.448 1.00 2.00 LIG
2542ATOM 7820 C3 LIG 1 143.198 148.600 174.716 1.00 2.00 LIG
2543ATOM 7821 C4 LIG 1 140.974 145.377 176.371 1.00 2.00 LIG
2544ATOM 7822 H LIG 1 144.320 146.896 175.183 1.00 0.22 LIG
2545ATOM 7823 H1 LIG 1 141.447 149.775 174.770 1.00 0.22 LIG
2546ATOM 7824 H2 LIG 1 142.964 145.144 176.252 1.00 0.22 LIG
2547ATOM 7825 H3 LIG 1 139.043 146.020 176.546 1.00 0.22 LIG
2548TER
2549REMARK FILE_NAME : seed-1-1-1-0-3.crd
2550REMARK CLUSTER_NUM : 43
2551REMARK CLUSTER_MEMBER : 1
2552REMARK MEMBER_ENERGY : -72.952930
2553REMARK MEMBER_SCORE : -72.952930
2554REMARK SP-dG : -4.0882
2555REMARK Polar : 16.2580
2556REMARK Nonpolar : -11.5563
2557REMARK Inter : 4.7017
2558REMARK Polar15 : 12.8307
2559REMARK RMSD : 269.6110
2560ATOM 7810 O LIG 1 139.976 145.222 175.567 1.00 1.70 LIG
2561ATOM 7811 O1 LIG 1 144.819 144.797 175.341 1.00 1.70 LIG
2562ATOM 7812 O2 LIG 1 140.119 149.577 176.936 1.00 1.70 LIG
2563ATOM 7813 N LIG 1 143.729 146.796 175.798 1.00 1.85 LIG
2564ATOM 7814 N1 LIG 1 142.676 144.944 176.145 1.00 1.85 LIG
2565ATOM 7815 N2 LIG 1 141.960 148.350 176.452 1.00 1.85 LIG
2566ATOM 7816 N3 LIG 1 139.889 147.313 176.582 1.00 1.85 LIG
2567ATOM 7817 C LIG 1 142.525 147.119 176.290 1.00 2.09 LIG
2568ATOM 7818 C1 LIG 1 141.893 145.985 176.511 1.00 2.09 LIG
2569ATOM 7819 C2 LIG 1 140.454 146.084 176.272 1.00 2.00 LIG
2570ATOM 7820 C3 LIG 1 143.866 145.437 175.749 1.00 2.00 LIG
2571ATOM 7821 C4 LIG 1 140.609 148.488 176.696 1.00 2.00 LIG
2572ATOM 7822 H LIG 1 144.468 147.440 175.552 1.00 0.22 LIG
2573ATOM 7823 H1 LIG 1 142.351 143.991 176.015 1.00 0.22 LIG
2574ATOM 7824 H2 LIG 1 142.513 149.181 176.308 1.00 0.22 LIG
2575ATOM 7825 H3 LIG 1 138.879 147.355 176.520 1.00 0.22 LIG
2576TER
2577REMARK FILE_NAME : seed-1-1-0-1-0.crd
2578REMARK CLUSTER_NUM : 43
2579REMARK CLUSTER_MEMBER : 2
2580REMARK MEMBER_ENERGY : -72.867986
2581REMARK MEMBER_SCORE : -72.867986
2582REMARK SP-dG : -4.0965
2583REMARK Polar : 16.2983
2584REMARK Nonpolar : -11.6699
2585REMARK Inter : 4.6284
2586REMARK Polar15 : 12.7775
2587REMARK RMSD : 269.6191
2588ATOM 7810 O LIG 1 139.983 145.213 175.572 1.00 1.70 LIG
2589ATOM 7811 O1 LIG 1 144.828 144.841 175.330 1.00 1.70 LIG
2590ATOM 7812 O2 LIG 1 140.075 149.547 176.995 1.00 1.70 LIG
2591ATOM 7813 N LIG 1 143.714 146.826 175.801 1.00 1.85 LIG
2592ATOM 7814 N1 LIG 1 142.690 144.956 176.146 1.00 1.85 LIG
2593ATOM 7815 N2 LIG 1 141.930 148.351 176.484 1.00 1.85 LIG
2594ATOM 7816 N3 LIG 1 139.875 147.283 176.627 1.00 1.85 LIG
2595ATOM 7817 C LIG 1 142.510 147.129 176.305 1.00 2.09 LIG
2596ATOM 7818 C1 LIG 1 141.895 145.984 176.523 1.00 2.09 LIG
2597ATOM 7819 C2 LIG 1 140.455 146.069 176.288 1.00 2.00 LIG
2598ATOM 7820 C3 LIG 1 143.869 145.468 175.744 1.00 2.00 LIG
2599ATOM 7821 C4 LIG 1 140.579 148.468 176.744 1.00 2.00 LIG
2600ATOM 7822 H LIG 1 144.442 147.482 175.551 1.00 0.22 LIG
2601ATOM 7823 H1 LIG 1 142.378 143.999 176.013 1.00 0.22 LIG
2602ATOM 7824 H2 LIG 1 142.469 149.191 176.342 1.00 0.22 LIG
2603ATOM 7825 H3 LIG 1 138.864 147.311 176.578 1.00 0.22 LIG
2604TER
2605REMARK FILE_NAME : seed-1-20-0-2-3.crd
2606REMARK CLUSTER_NUM : 44
2607REMARK CLUSTER_MEMBER : 1
2608REMARK MEMBER_ENERGY : -70.219052
2609REMARK MEMBER_SCORE : -70.219052
2610REMARK SP-dG : -3.7918
2611REMARK Polar : 11.4376
2612REMARK Nonpolar : -5.3038
2613REMARK Inter : 6.1338
2614REMARK Polar15 : 11.8526
2615REMARK RMSD : 276.8142
2616ATOM 7810 O LIG 1 150.112 132.275 190.462 1.00 1.70 LIG
2617ATOM 7811 O1 LIG 1 155.176 131.426 191.304 1.00 1.70 LIG
2618ATOM 7812 O2 LIG 1 149.040 128.985 192.704 1.00 1.70 LIG
2619ATOM 7813 N LIG 1 153.540 129.856 191.776 1.00 1.85 LIG
2620ATOM 7814 N1 LIG 1 153.073 131.532 190.455 1.00 1.85 LIG
2621ATOM 7815 N2 LIG 1 151.255 129.011 192.032 1.00 1.85 LIG
2622ATOM 7816 N3 LIG 1 149.638 130.157 190.936 1.00 1.85 LIG
2623ATOM 7817 C LIG 1 152.227 129.790 191.478 1.00 2.09 LIG
2624ATOM 7818 C1 LIG 1 151.956 130.800 190.687 1.00 2.09 LIG
2625ATOM 7819 C2 LIG 1 150.520 131.144 190.592 1.00 2.00 LIG
2626ATOM 7820 C3 LIG 1 154.079 130.941 191.145 1.00 2.00 LIG
2627ATOM 7821 C4 LIG 1 149.915 129.266 191.906 1.00 2.00 LIG
2628ATOM 7822 H LIG 1 153.991 129.319 192.511 1.00 0.22 LIG
2629ATOM 7823 H1 LIG 1 153.151 132.434 189.994 1.00 0.22 LIG
2630ATOM 7824 H2 LIG 1 151.510 128.450 192.845 1.00 0.22 LIG
2631ATOM 7825 H3 LIG 1 148.662 130.390 190.896 1.00 0.22 LIG
2632TER
2633REMARK FILE_NAME : seed-1-20-0-1-3.crd
2634REMARK CLUSTER_NUM : 44
2635REMARK CLUSTER_MEMBER : 2
2636REMARK MEMBER_ENERGY : -1.155575
2637REMARK MEMBER_SCORE : -1.155575
2638REMARK SP-dG : 0.7807
2639REMARK Polar : 10.4738
2640REMARK Nonpolar : 43.6542
2641REMARK Inter : 54.1280
2642REMARK Polar15 : 59.3649
2643REMARK RMSD : 276.2714
2644ATOM 7810 O LIG 1 149.065 129.329 189.577 1.00 1.70 LIG
2645ATOM 7811 O1 LIG 1 154.099 130.471 190.974 1.00 1.70 LIG
2646ATOM 7812 O2 LIG 1 148.629 128.633 193.756 1.00 1.70 LIG
2647ATOM 7813 N LIG 1 152.274 130.553 192.354 1.00 1.85 LIG
2648ATOM 7814 N1 LIG 1 151.904 130.568 190.287 1.00 1.85 LIG
2649ATOM 7815 N2 LIG 1 150.020 130.364 193.138 1.00 1.85 LIG
2650ATOM 7816 N3 LIG 1 148.772 129.291 191.660 1.00 1.85 LIG
2651ATOM 7817 C LIG 1 150.939 130.639 192.178 1.00 2.09 LIG
2652ATOM 7818 C1 LIG 1 150.687 130.604 190.891 1.00 2.09 LIG
2653ATOM 7819 C2 LIG 1 149.500 129.720 190.626 1.00 2.00 LIG
2654ATOM 7820 C3 LIG 1 152.906 130.566 191.182 1.00 2.00 LIG
2655ATOM 7821 C4 LIG 1 149.167 129.325 192.912 1.00 2.00 LIG
2656ATOM 7822 H LIG 1 152.734 130.298 193.234 1.00 0.22 LIG
2657ATOM 7823 H1 LIG 1 152.082 130.409 189.302 1.00 0.22 LIG
2658ATOM 7824 H2 LIG 1 150.440 130.204 194.057 1.00 0.22 LIG
2659ATOM 7825 H3 LIG 1 148.139 128.532 191.436 1.00 0.22 LIG
2660TER
2661REMARK FILE_NAME : seed-1-20-1-0-3.crd
2662REMARK CLUSTER_NUM : 44
2663REMARK CLUSTER_MEMBER : 3
2664REMARK MEMBER_ENERGY : 36.033802
2665REMARK MEMBER_SCORE : 36.033802
2666REMARK SP-dG : 0.6145
2667REMARK Polar : 19.2750
2668REMARK Nonpolar : 36.2037
2669REMARK Inter : 55.4787
2670REMARK Polar15 : 65.1162
2671REMARK RMSD : 276.8567
2672ATOM 7810 O LIG 1 149.421 129.590 190.034 1.00 1.70 LIG
2673ATOM 7811 O1 LIG 1 154.965 130.380 191.271 1.00 1.70 LIG
2674ATOM 7812 O2 LIG 1 149.547 130.826 193.901 1.00 1.70 LIG
2675ATOM 7813 N LIG 1 153.013 131.522 191.605 1.00 1.85 LIG
2676ATOM 7814 N1 LIG 1 152.905 129.755 190.463 1.00 1.85 LIG
2677ATOM 7815 N2 LIG 1 150.615 131.665 192.060 1.00 1.85 LIG
2678ATOM 7816 N3 LIG 1 149.989 129.479 192.147 1.00 1.85 LIG
2679ATOM 7817 C LIG 1 151.700 131.320 191.301 1.00 2.09 LIG
2680ATOM 7818 C1 LIG 1 151.631 130.251 190.565 1.00 2.09 LIG
2681ATOM 7819 C2 LIG 1 150.330 129.539 190.841 1.00 2.00 LIG
2682ATOM 7820 C3 LIG 1 153.781 130.567 191.073 1.00 2.00 LIG
2683ATOM 7821 C4 LIG 1 150.091 130.638 192.833 1.00 2.00 LIG
2684ATOM 7822 H LIG 1 153.368 132.151 192.311 1.00 0.22 LIG
2685ATOM 7823 H1 LIG 1 153.188 128.830 190.158 1.00 0.22 LIG
2686ATOM 7824 H2 LIG 1 149.870 132.004 191.471 1.00 0.22 LIG
2687ATOM 7825 H3 LIG 1 149.375 128.756 192.495 1.00 0.22 LIG
2688TER
2689REMARK FILE_NAME : seed-2-21-0-3-2.crd
2690REMARK CLUSTER_NUM : 44
2691REMARK CLUSTER_MEMBER : 4
2692REMARK MEMBER_ENERGY : 93.386948
2693REMARK MEMBER_SCORE : 93.386948
2694REMARK SP-dG : 3.4769
2695REMARK Polar : 26.8820
2696REMARK Nonpolar : 61.5406
2697REMARK Inter : 88.4225
2698REMARK Polar15 : 101.8635
2699REMARK RMSD : 276.4457
2700ATOM 7810 O LIG 1 151.871 130.565 192.830 1.00 1.70 LIG
2701ATOM 7811 O1 LIG 1 154.127 129.993 190.616 1.00 1.70 LIG
2702ATOM 7812 O2 LIG 1 148.350 128.704 192.803 1.00 1.70 LIG
2703ATOM 7813 N LIG 1 151.895 129.381 190.624 1.00 1.85 LIG
2704ATOM 7814 N1 LIG 1 152.332 131.420 190.583 1.00 1.85 LIG
2705ATOM 7815 N2 LIG 1 149.504 129.380 190.926 1.00 1.85 LIG
2706ATOM 7816 N3 LIG 1 149.730 130.420 192.925 1.00 1.85 LIG
2707ATOM 7817 C LIG 1 150.685 130.006 190.584 1.00 2.09 LIG
2708ATOM 7818 C1 LIG 1 150.989 131.251 190.906 1.00 2.09 LIG
2709ATOM 7819 C2 LIG 1 150.833 130.969 192.362 1.00 2.00 LIG
2710ATOM 7820 C3 LIG 1 152.944 130.227 190.474 1.00 2.00 LIG
2711ATOM 7821 C4 LIG 1 149.121 129.447 192.233 1.00 2.00 LIG
2712ATOM 7822 H LIG 1 152.023 128.398 190.838 1.00 0.22 LIG
2713ATOM 7823 H1 LIG 1 152.905 132.202 190.875 1.00 0.22 LIG
2714ATOM 7824 H2 LIG 1 149.332 128.438 190.582 1.00 0.22 LIG
2715ATOM 7825 H3 LIG 1 149.937 130.073 193.863 1.00 0.22 LIG
2716TER
2717REMARK FILE_NAME : seed-1-20-1-2-0.crd
2718REMARK CLUSTER_NUM : 45
2719REMARK CLUSTER_MEMBER : 1
2720REMARK MEMBER_ENERGY : -61.569493
2721REMARK MEMBER_SCORE : -61.569493
2722REMARK SP-dG : -3.1463
2723REMARK Polar : 14.8326
2724REMARK Nonpolar : -0.6768
2725REMARK Inter : 14.1558
2726REMARK Polar15 : 21.5721
2727REMARK RMSD : 277.9494
2728ATOM 7810 O LIG 1 155.282 132.756 190.757 1.00 1.70 LIG
2729ATOM 7811 O1 LIG 1 156.968 128.040 189.339 1.00 1.70 LIG
2730ATOM 7812 O2 LIG 1 151.325 130.795 191.891 1.00 1.70 LIG
2731ATOM 7813 N LIG 1 155.223 128.299 190.898 1.00 1.85 LIG
2732ATOM 7814 N1 LIG 1 156.084 129.985 189.906 1.00 1.85 LIG
2733ATOM 7815 N2 LIG 1 153.237 129.519 191.757 1.00 1.85 LIG
2734ATOM 7816 N3 LIG 1 153.264 131.766 191.235 1.00 1.85 LIG
2735ATOM 7817 C LIG 1 154.503 129.400 191.246 1.00 2.09 LIG
2736ATOM 7818 C1 LIG 1 155.114 130.419 190.698 1.00 2.09 LIG
2737ATOM 7819 C2 LIG 1 154.579 131.766 190.847 1.00 2.00 LIG
2738ATOM 7820 C3 LIG 1 156.181 128.673 190.006 1.00 2.00 LIG
2739ATOM 7821 C4 LIG 1 152.520 130.691 191.670 1.00 2.00 LIG
2740ATOM 7822 H LIG 1 154.958 127.341 191.081 1.00 0.22 LIG
2741ATOM 7823 H1 LIG 1 156.708 130.581 189.372 1.00 0.22 LIG
2742ATOM 7824 H2 LIG 1 152.776 128.701 192.138 1.00 0.22 LIG
2743ATOM 7825 H3 LIG 1 152.834 132.673 191.265 1.00 0.22 LIG
2744TER
2745REMARK FILE_NAME : seed-1-0-0-0-0.crd
2746REMARK CLUSTER_NUM : 46
2747REMARK CLUSTER_MEMBER : 1
2748REMARK MEMBER_ENERGY : -58.396302
2749REMARK MEMBER_SCORE : -58.396302
2750REMARK SP-dG : -3.4911
2751REMARK Polar : 18.4913
2752REMARK Nonpolar : -6.6886
2753REMARK Inter : 11.8027
2754REMARK Polar15 : 21.0483
2755REMARK RMSD : 269.7424
2756ATOM 7810 O LIG 1 140.266 149.449 176.615 1.00 1.70 LIG
2757ATOM 7811 O1 LIG 1 140.806 144.081 176.072 1.00 1.70 LIG
2758ATOM 7812 O2 LIG 1 143.920 149.051 173.954 1.00 1.70 LIG
2759ATOM 7813 N LIG 1 142.513 145.525 176.280 1.00 1.85 LIG
2760ATOM 7814 N1 LIG 1 140.496 146.298 176.661 1.00 1.85 LIG
2761ATOM 7815 N2 LIG 1 143.430 147.499 175.454 1.00 1.85 LIG
2762ATOM 7816 N3 LIG 1 141.880 149.162 175.019 1.00 1.85 LIG
2763ATOM 7817 C LIG 1 142.533 146.857 176.218 1.00 2.09 LIG
2764ATOM 7818 C1 LIG 1 141.341 147.347 176.525 1.00 2.09 LIG
2765ATOM 7819 C2 LIG 1 141.022 148.710 176.007 1.00 2.00 LIG
2766ATOM 7820 C3 LIG 1 141.221 145.162 176.433 1.00 2.00 LIG
2767ATOM 7821 C4 LIG 1 143.099 148.603 174.725 1.00 2.00 LIG
2768ATOM 7822 H LIG 1 143.194 144.910 175.860 1.00 0.22 LIG
2769ATOM 7823 H1 LIG 1 139.477 146.315 176.640 1.00 0.22 LIG
2770ATOM 7824 H2 LIG 1 144.301 147.039 175.226 1.00 0.22 LIG
2771ATOM 7825 H3 LIG 1 141.701 150.054 174.578 1.00 0.22 LIG
2772TER
2773REMARK FILE_NAME : seed-1-0-1-0-0.crd
2774REMARK CLUSTER_NUM : 46
2775REMARK CLUSTER_MEMBER : 2
2776REMARK MEMBER_ENERGY : -56.171092
2777REMARK MEMBER_SCORE : -56.171092
2778REMARK SP-dG : -2.9802
2779REMARK Polar : 14.5178
2780REMARK Nonpolar : 1.2827
2781REMARK Inter : 15.8004
2782REMARK Polar15 : 23.0593
2783REMARK RMSD : 269.3429
2784ATOM 7810 O LIG 1 139.947 148.128 174.196 1.00 1.70 LIG
2785ATOM 7811 O1 LIG 1 140.865 143.958 176.058 1.00 1.70 LIG
2786ATOM 7812 O2 LIG 1 144.026 148.984 173.945 1.00 1.70 LIG
2787ATOM 7813 N LIG 1 142.410 145.580 176.426 1.00 1.85 LIG
2788ATOM 7814 N1 LIG 1 140.313 146.161 176.188 1.00 1.85 LIG
2789ATOM 7815 N2 LIG 1 143.384 147.553 175.570 1.00 1.85 LIG
2790ATOM 7816 N3 LIG 1 141.900 149.082 174.690 1.00 1.85 LIG
2791ATOM 7817 C LIG 1 142.356 146.890 176.152 1.00 2.09 LIG
2792ATOM 7818 C1 LIG 1 141.084 147.259 176.043 1.00 2.09 LIG
2793ATOM 7819 C2 LIG 1 140.842 148.278 174.995 1.00 2.00 LIG
2794ATOM 7820 C3 LIG 1 141.143 145.100 176.348 1.00 2.00 LIG
2795ATOM 7821 C4 LIG 1 143.169 148.606 174.717 1.00 2.00 LIG
2796ATOM 7822 H LIG 1 143.219 144.991 176.300 1.00 0.22 LIG
2797ATOM 7823 H1 LIG 1 139.354 146.055 175.856 1.00 0.22 LIG
2798ATOM 7824 H2 LIG 1 144.304 147.127 175.561 1.00 0.22 LIG
2799ATOM 7825 H3 LIG 1 141.773 149.719 173.910 1.00 0.22 LIG
2800TER
2801REMARK FILE_NAME : seed-1-1-1-0-0.crd
2802REMARK CLUSTER_NUM : 46
2803REMARK CLUSTER_MEMBER : 3
2804REMARK MEMBER_ENERGY : -45.386159
2805REMARK MEMBER_SCORE : -45.386159
2806REMARK SP-dG : -2.2194
2807REMARK Polar : 20.5050
2808REMARK Nonpolar : 5.4509
2809REMARK Inter : 25.9558
2810REMARK Polar15 : 36.2083
2811REMARK RMSD : 270.1193
2812ATOM 7810 O LIG 1 139.665 147.225 174.655 1.00 1.70 LIG
2813ATOM 7811 O1 LIG 1 141.172 145.906 179.184 1.00 1.70 LIG
2814ATOM 7812 O2 LIG 1 143.702 148.794 174.048 1.00 1.70 LIG
2815ATOM 7813 N LIG 1 142.157 147.574 178.147 1.00 1.85 LIG
2816ATOM 7814 N1 LIG 1 140.108 147.129 177.520 1.00 1.85 LIG
2817ATOM 7815 N2 LIG 1 142.977 148.307 176.101 1.00 1.85 LIG
2818ATOM 7816 N3 LIG 1 141.463 148.603 174.433 1.00 1.85 LIG
2819ATOM 7817 C LIG 1 141.964 148.109 176.964 1.00 2.09 LIG
2820ATOM 7818 C1 LIG 1 140.703 147.937 176.609 1.00 2.09 LIG
2821ATOM 7819 C2 LIG 1 140.497 147.943 175.153 1.00 2.00 LIG
2822ATOM 7820 C3 LIG 1 141.085 146.823 178.409 1.00 2.00 LIG
2823ATOM 7821 C4 LIG 1 142.770 148.634 174.804 1.00 2.00 LIG
2824ATOM 7822 H LIG 1 143.065 147.345 178.520 1.00 0.22 LIG
2825ATOM 7823 H1 LIG 1 139.295 146.529 177.355 1.00 0.22 LIG
2826ATOM 7824 H2 LIG 1 143.934 148.210 176.412 1.00 0.22 LIG
2827ATOM 7825 H3 LIG 1 141.331 148.676 173.436 1.00 0.22 LIG
2828TER
2829REMARK FILE_NAME : seed-1-20-0-1-0.crd
2830REMARK CLUSTER_NUM : 47
2831REMARK CLUSTER_MEMBER : 1
2832REMARK MEMBER_ENERGY : -53.397819
2833REMARK MEMBER_SCORE : -53.397819
2834REMARK SP-dG : -2.9498
2835REMARK Polar : 10.2251
2836REMARK Nonpolar : 4.3806
2837REMARK Inter : 14.6057
2838REMARK Polar15 : 19.7183
2839REMARK RMSD : 277.2992
2840ATOM 7810 O LIG 1 151.260 128.518 191.970 1.00 1.70 LIG
2841ATOM 7811 O1 LIG 1 156.307 128.876 190.421 1.00 1.70 LIG
2842ATOM 7812 O2 LIG 1 150.335 131.928 190.240 1.00 1.70 LIG
2843ATOM 7813 N LIG 1 154.869 130.657 190.457 1.00 1.85 LIG
2844ATOM 7814 N1 LIG 1 154.455 128.984 191.800 1.00 1.85 LIG
2845ATOM 7815 N2 LIG 1 152.623 131.540 190.388 1.00 1.85 LIG
2846ATOM 7816 N3 LIG 1 151.081 130.620 191.827 1.00 1.85 LIG
2847ATOM 7817 C LIG 1 153.613 130.786 190.920 1.00 2.09 LIG
2848ATOM 7818 C1 LIG 1 153.363 129.797 191.749 1.00 2.09 LIG
2849ATOM 7819 C2 LIG 1 151.882 129.555 191.976 1.00 2.00 LIG
2850ATOM 7820 C3 LIG 1 155.365 129.472 190.908 1.00 2.00 LIG
2851ATOM 7821 C4 LIG 1 151.292 131.406 190.769 1.00 2.00 LIG
2852ATOM 7822 H LIG 1 155.256 131.135 189.655 1.00 0.22 LIG
2853ATOM 7823 H1 LIG 1 154.468 128.049 192.189 1.00 0.22 LIG
2854ATOM 7824 H2 LIG 1 152.863 132.164 189.626 1.00 0.22 LIG
2855ATOM 7825 H3 LIG 1 150.117 130.396 192.005 1.00 0.22 LIG
2856TER
2857REMARK FILE_NAME : seed-1-20-0-2-2.crd
2858REMARK CLUSTER_NUM : 48
2859REMARK CLUSTER_MEMBER : 1
2860REMARK MEMBER_ENERGY : -43.566040
2861REMARK MEMBER_SCORE : -43.566040
2862REMARK SP-dG : -1.6209
2863REMARK Polar : 10.0565
2864REMARK Nonpolar : 18.5376
2865REMARK Inter : 28.5940
2866REMARK Polar15 : 33.6223
2867REMARK RMSD : 276.5183
2868ATOM 7810 O LIG 1 150.280 132.213 190.349 1.00 1.70 LIG
2869ATOM 7811 O1 LIG 1 148.432 128.659 193.070 1.00 1.70 LIG
2870ATOM 7812 O2 LIG 1 154.485 130.930 191.535 1.00 1.70 LIG
2871ATOM 7813 N LIG 1 150.561 128.444 192.229 1.00 1.85 LIG
2872ATOM 7814 N1 LIG 1 149.283 129.949 191.380 1.00 1.85 LIG
2873ATOM 7815 N2 LIG 1 152.704 129.526 191.781 1.00 1.85 LIG
2874ATOM 7816 N3 LIG 1 152.511 131.441 190.556 1.00 1.85 LIG
2875ATOM 7817 C LIG 1 151.366 129.301 191.600 1.00 2.09 LIG
2876ATOM 7818 C1 LIG 1 150.558 130.123 190.987 1.00 2.09 LIG
2877ATOM 7819 C2 LIG 1 151.118 131.360 190.566 1.00 2.00 LIG
2878ATOM 7820 C3 LIG 1 149.322 128.971 192.302 1.00 2.00 LIG
2879ATOM 7821 C4 LIG 1 153.345 130.614 191.258 1.00 2.00 LIG
2880ATOM 7822 H LIG 1 150.894 127.857 192.990 1.00 0.22 LIG
2881ATOM 7823 H1 LIG 1 148.529 130.599 191.242 1.00 0.22 LIG
2882ATOM 7824 H2 LIG 1 153.215 128.961 192.457 1.00 0.22 LIG
2883ATOM 7825 H3 LIG 1 152.947 132.298 190.238 1.00 0.22 LIG
2884TER
2885REMARK FILE_NAME : seed-1-20-0-0-0.crd
2886REMARK CLUSTER_NUM : 48
2887REMARK CLUSTER_MEMBER : 2
2888REMARK MEMBER_ENERGY : 45.235324
2889REMARK MEMBER_SCORE : 45.235324
2890REMARK SP-dG : 1.9586
2891REMARK Polar : 12.6835
2892REMARK Nonpolar : 54.6767
2893REMARK Inter : 67.3602
2894REMARK Polar15 : 73.7019
2895REMARK RMSD : 276.5317
2896ATOM 7810 O LIG 1 150.705 131.288 192.517 1.00 1.70 LIG
2897ATOM 7811 O1 LIG 1 148.229 129.372 190.341 1.00 1.70 LIG
2898ATOM 7812 O2 LIG 1 154.589 131.551 190.852 1.00 1.70 LIG
2899ATOM 7813 N LIG 1 150.294 130.219 190.029 1.00 1.85 LIG
2900ATOM 7814 N1 LIG 1 149.956 129.062 191.812 1.00 1.85 LIG
2901ATOM 7815 N2 LIG 1 152.710 130.484 190.152 1.00 1.85 LIG
2902ATOM 7816 N3 LIG 1 153.029 130.826 192.306 1.00 1.85 LIG
2903ATOM 7817 C LIG 1 151.488 129.970 190.572 1.00 2.09 LIG
2904ATOM 7818 C1 LIG 1 151.284 129.328 191.717 1.00 2.09 LIG
2905ATOM 7819 C2 LIG 1 151.661 130.508 192.438 1.00 2.00 LIG
2906ATOM 7820 C3 LIG 1 149.352 129.566 190.722 1.00 2.00 LIG
2907ATOM 7821 C4 LIG 1 153.604 130.880 191.087 1.00 2.00 LIG
2908ATOM 7822 H LIG 1 150.176 130.617 189.110 1.00 0.22 LIG
2909ATOM 7823 H1 LIG 1 149.569 128.328 192.398 1.00 0.22 LIG
2910ATOM 7824 H2 LIG 1 152.881 130.808 189.208 1.00 0.22 LIG
2911ATOM 7825 H3 LIG 1 153.464 131.405 193.002 1.00 0.22 LIG
2912TER
2913REMARK FILE_NAME : seed-1-20-0-3-0.crd
2914REMARK CLUSTER_NUM : 48
2915REMARK CLUSTER_MEMBER : 3
2916REMARK MEMBER_ENERGY : 78.509364
2917REMARK MEMBER_SCORE : 78.509364
2918REMARK SP-dG : 4.2379
2919REMARK Polar : 14.7826
2920REMARK Nonpolar : 77.4120
2921REMARK Inter : 92.1946
2922REMARK Polar15 : 99.5859
2923REMARK RMSD : 276.1944
2924ATOM 7810 O LIG 1 150.393 131.125 192.831 1.00 1.70 LIG
2925ATOM 7811 O1 LIG 1 147.637 128.607 192.726 1.00 1.70 LIG
2926ATOM 7812 O2 LIG 1 153.012 131.792 189.982 1.00 1.70 LIG
2927ATOM 7813 N LIG 1 148.855 129.622 190.943 1.00 1.85 LIG
2928ATOM 7814 N1 LIG 1 149.797 128.577 192.546 1.00 1.85 LIG
2929ATOM 7815 N2 LIG 1 150.909 130.722 190.110 1.00 1.85 LIG
2930ATOM 7816 N3 LIG 1 152.425 130.752 191.844 1.00 1.85 LIG
2931ATOM 7817 C LIG 1 150.192 129.784 190.815 1.00 2.09 LIG
2932ATOM 7818 C1 LIG 1 150.753 129.178 191.853 1.00 2.09 LIG
2933ATOM 7819 C2 LIG 1 151.304 130.356 192.511 1.00 2.00 LIG
2934ATOM 7820 C3 LIG 1 148.633 129.028 192.169 1.00 2.00 LIG
2935ATOM 7821 C4 LIG 1 152.204 131.092 190.554 1.00 2.00 LIG
2936ATOM 7822 H LIG 1 148.147 129.968 190.314 1.00 0.22 LIG
2937ATOM 7823 H1 LIG 1 149.972 128.232 193.491 1.00 0.22 LIG
2938ATOM 7824 H2 LIG 1 150.573 131.094 189.234 1.00 0.22 LIG
2939ATOM 7825 H3 LIG 1 153.194 131.196 192.323 1.00 0.22 LIG
2940TER
2941REMARK FILE_NAME : seed-1-0-0-2-0.crd
2942REMARK CLUSTER_NUM : 49
2943REMARK CLUSTER_MEMBER : 1
2944REMARK MEMBER_ENERGY : -41.088873
2945REMARK MEMBER_SCORE : -41.088873
2946REMARK SP-dG : -3.5488
2947REMARK Polar : 15.3520
2948REMARK Nonpolar : -5.2684
2949REMARK Inter : 10.0836
2950REMARK Polar15 : 17.7596
2951REMARK RMSD : 269.7850
2952ATOM 7810 O LIG 1 143.123 148.281 176.962 1.00 1.70 LIG
2953ATOM 7811 O1 LIG 1 141.810 145.149 178.205 1.00 1.70 LIG
2954ATOM 7812 O2 LIG 1 140.667 150.258 174.537 1.00 1.70 LIG
2955ATOM 7813 N LIG 1 140.620 146.056 176.452 1.00 1.85 LIG
2956ATOM 7814 N1 LIG 1 142.783 145.765 176.314 1.00 1.85 LIG
2957ATOM 7815 N2 LIG 1 140.432 148.015 175.052 1.00 1.85 LIG
2958ATOM 7816 N3 LIG 1 142.492 149.056 174.924 1.00 1.85 LIG
2959ATOM 7817 C LIG 1 141.089 146.908 175.525 1.00 2.09 LIG
2960ATOM 7818 C1 LIG 1 142.415 146.757 175.475 1.00 2.09 LIG
2961ATOM 7819 C2 LIG 1 142.945 148.082 175.774 1.00 2.00 LIG
2962ATOM 7820 C3 LIG 1 141.692 145.452 177.038 1.00 2.00 LIG
2963ATOM 7821 C4 LIG 1 141.145 149.157 174.720 1.00 2.00 LIG
2964ATOM 7822 H LIG 1 139.696 146.080 176.873 1.00 0.22 LIG
2965ATOM 7823 H1 LIG 1 143.681 145.752 176.779 1.00 0.22 LIG
2966ATOM 7824 H2 LIG 1 139.429 148.067 175.170 1.00 0.22 LIG
2967ATOM 7825 H3 LIG 1 142.925 149.966 174.952 1.00 0.22 LIG
2968TER