Ticket #6497: clusters.dock4.pdb

File clusters.dock4.pdb, 725.3 KB (added by moonapakdel@…, 4 years ago)

Added by email2trac

Line 
1REMARK Energy: 19.6219
2REMARK SimpleFitness: 19.6219
3REMARK FullFitness: -312.4102
4REMARK InterFull: -25.1823
5REMARK IntraFull: 15.4944
6REMARK solvFull: -402.093
7REMARK surfFull: 99.3707
8REMARK extraFull: 0.0
9REMARK deltaGcompsolvpol: -402.093
10REMARK deltaGcompsolvnonpol: 99.3707
11REMARK deltaGprotsolvpol: -399.086
12REMARK deltaGprotsolvnonpol: 100.807
13REMARK deltaGligsolvpol: -10.7992
14REMARK deltaGligsolvnonpol: 6.1652
15REMARK deltaGvdw: -25.1823
16REMARK deltaGelec: 0.0
17REMARK deltaG: -6.6144643
18REMARK Cluster: 0
19REMARK ClusterRank: 0
20ATOM 1385 C1 LIG 1 54.332 44.357 54.116 1.00 0.00 LIG
21ATOM 1386 C2 LIG 1 55.241 44.666 55.251 1.00 0.00 LIG
22ATOM 1387 C3 LIG 1 52.642 43.718 55.826 1.00 0.00 LIG
23ATOM 1388 C4 LIG 1 52.981 43.834 54.458 1.00 0.00 LIG
24ATOM 1389 C5 LIG 1 51.387 43.233 56.203 1.00 0.00 LIG
25ATOM 1390 C6 LIG 1 52.042 43.439 53.479 1.00 0.00 LIG
26ATOM 1391 C7 LIG 1 50.483 42.848 55.214 1.00 0.00 LIG
27ATOM 1392 C8 LIG 1 50.795 42.936 53.856 1.00 0.00 LIG
28ATOM 1393 C9 LIG 1 54.820 44.516 56.527 1.00 0.00 LIG
29ATOM 1394 C10 LIG 1 55.693 44.860 57.689 1.00 0.00 LIG
30ATOM 1395 C11 LIG 1 55.192 44.812 59.012 1.00 0.00 LIG
31ATOM 1396 C12 LIG 1 57.048 45.242 57.534 1.00 0.00 LIG
32ATOM 1397 C13 LIG 1 55.986 45.135 60.114 1.00 0.00 LIG
33ATOM 1398 C14 LIG 1 57.855 45.551 58.629 1.00 0.00 LIG
34ATOM 1399 C15 LIG 1 57.312 45.501 59.907 1.00 0.00 LIG
35ATOM 1400 O1 LIG 1 53.526 44.064 56.860 1.00 0.00 LIG
36ATOM 1401 O2 LIG 1 49.247 42.372 55.589 1.00 0.00 LIG
37ATOM 1402 O3 LIG 1 52.298 43.532 52.124 1.00 0.00 LIG
38ATOM 1403 O4 LIG 1 54.691 44.516 52.959 1.00 0.00 LIG
39ATOM 1404 O5 LIG 1 58.102 45.826 60.986 1.00 0.00 LIG
40ATOM 1405 H1 LIG 1 56.225 45.025 54.990 1.00 0.00 LIG
41ATOM 1406 H2 LIG 1 51.119 43.147 57.252 1.00 0.00 LIG
42ATOM 1407 H3 LIG 1 50.077 42.635 53.101 1.00 0.00 LIG
43ATOM 1408 H4 LIG 1 48.790 42.157 54.758 1.00 0.00 LIG
44ATOM 1409 H5 LIG 1 53.198 43.906 52.066 1.00 0.00 LIG
45ATOM 1410 H6 LIG 1 54.165 44.521 59.202 1.00 0.00 LIG
46ATOM 1411 H7 LIG 1 57.498 45.319 56.553 1.00 0.00 LIG
47ATOM 1412 H8 LIG 1 55.568 45.096 61.114 1.00 0.00 LIG
48ATOM 1413 H9 LIG 1 58.887 45.848 58.479 1.00 0.00 LIG
49ATOM 1414 H10 LIG 1 57.542 45.679 61.768 1.00 0.00 LIG
50TER
51REMARK Energy: 19.6536
52REMARK SimpleFitness: 19.6536
53REMARK FullFitness: -312.3693
54REMARK InterFull: -25.0892
55REMARK IntraFull: 15.5212
56REMARK solvFull: -402.165
57REMARK surfFull: 99.3637
58REMARK extraFull: 0.0
59REMARK deltaGcompsolvpol: -402.165
60REMARK deltaGcompsolvnonpol: 99.3637
61REMARK deltaGprotsolvpol: -399.086
62REMARK deltaGprotsolvnonpol: 100.807
63REMARK deltaGligsolvpol: -10.8086
64REMARK deltaGligsolvnonpol: 6.16487
65REMARK deltaGvdw: -25.0892
66REMARK deltaGelec: 0.0
67REMARK deltaG: -6.6101203
68REMARK Cluster: 0
69REMARK ClusterRank: 1
70ATOM 1385 C1 LIG 1 54.232 44.291 54.072 1.00 0.00 LIG
71ATOM 1386 C2 LIG 1 55.149 44.639 55.188 1.00 0.00 LIG
72ATOM 1387 C3 LIG 1 52.553 43.718 55.816 1.00 0.00 LIG
73ATOM 1388 C4 LIG 1 52.883 43.782 54.443 1.00 0.00 LIG
74ATOM 1389 C5 LIG 1 51.294 43.267 56.221 1.00 0.00 LIG
75ATOM 1390 C6 LIG 1 51.930 43.367 53.486 1.00 0.00 LIG
76ATOM 1391 C7 LIG 1 50.375 42.864 55.252 1.00 0.00 LIG
77ATOM 1392 C8 LIG 1 50.677 42.898 53.890 1.00 0.00 LIG
78ATOM 1393 C9 LIG 1 54.746 44.512 56.472 1.00 0.00 LIG
79ATOM 1394 C10 LIG 1 55.643 44.856 57.617 1.00 0.00 LIG
80ATOM 1395 C11 LIG 1 55.170 44.809 58.949 1.00 0.00 LIG
81ATOM 1396 C12 LIG 1 56.993 45.241 57.432 1.00 0.00 LIG
82ATOM 1397 C13 LIG 1 55.985 45.139 60.034 1.00 0.00 LIG
83ATOM 1398 C14 LIG 1 57.823 45.553 58.510 1.00 0.00 LIG
84ATOM 1399 C15 LIG 1 57.305 45.508 59.799 1.00 0.00 LIG
85ATOM 1400 O1 LIG 1 53.453 44.081 56.831 1.00 0.00 LIG
86ATOM 1401 O2 LIG 1 49.133 42.427 55.654 1.00 0.00 LIG
87ATOM 1402 O3 LIG 1 52.178 43.406 52.127 1.00 0.00 LIG
88ATOM 1403 O4 LIG 1 54.583 44.413 52.907 1.00 0.00 LIG
89ATOM 1404 O5 LIG 1 58.114 45.846 60.860 1.00 0.00 LIG
90ATOM 1405 H1 LIG 1 56.130 44.988 54.905 1.00 0.00 LIG
91ATOM 1406 H2 LIG 1 51.034 43.224 57.274 1.00 0.00 LIG
92ATOM 1407 H3 LIG 1 49.947 42.583 53.153 1.00 0.00 LIG
93ATOM 1408 H4 LIG 1 48.663 42.193 54.836 1.00 0.00 LIG
94ATOM 1409 H5 LIG 1 53.083 43.764 52.050 1.00 0.00 LIG
95ATOM 1410 H6 LIG 1 54.148 44.515 59.161 1.00 0.00 LIG
96ATOM 1411 H7 LIG 1 57.424 45.320 56.442 1.00 0.00 LIG
97ATOM 1412 H8 LIG 1 55.588 45.103 61.042 1.00 0.00 LIG
98ATOM 1413 H9 LIG 1 58.851 45.852 58.338 1.00 0.00 LIG
99ATOM 1414 H10 LIG 1 57.567 45.707 61.652 1.00 0.00 LIG
100TER
101REMARK Energy: 19.6504
102REMARK SimpleFitness: 19.6504
103REMARK FullFitness: -312.33258
104REMARK InterFull: -25.0083
105REMARK IntraFull: 15.4649
106REMARK solvFull: -402.198
107REMARK surfFull: 99.4088
108REMARK extraFull: 0.0
109REMARK deltaGcompsolvpol: -402.198
110REMARK deltaGcompsolvnonpol: 99.4088
111REMARK deltaGprotsolvpol: -399.086
112REMARK deltaGprotsolvnonpol: 100.807
113REMARK deltaGligsolvpol: -10.8067
114REMARK deltaGligsolvnonpol: 6.16559
115REMARK deltaGvdw: -25.0083
116REMARK deltaGelec: 0.0
117REMARK deltaG: -6.6004043
118REMARK Cluster: 0
119REMARK ClusterRank: 2
120ATOM 1385 C1 LIG 1 54.273 44.289 54.185 1.00 0.00 LIG
121ATOM 1386 C2 LIG 1 55.203 44.630 55.293 1.00 0.00 LIG
122ATOM 1387 C3 LIG 1 52.613 43.709 55.944 1.00 0.00 LIG
123ATOM 1388 C4 LIG 1 52.923 43.790 54.567 1.00 0.00 LIG
124ATOM 1389 C5 LIG 1 51.360 43.254 56.361 1.00 0.00 LIG
125ATOM 1390 C6 LIG 1 51.955 43.392 53.620 1.00 0.00 LIG
126ATOM 1391 C7 LIG 1 50.424 42.868 55.402 1.00 0.00 LIG
127ATOM 1392 C8 LIG 1 50.706 42.923 54.036 1.00 0.00 LIG
128ATOM 1393 C9 LIG 1 54.809 44.510 56.580 1.00 0.00 LIG
129ATOM 1394 C10 LIG 1 55.704 44.880 57.718 1.00 0.00 LIG
130ATOM 1395 C11 LIG 1 55.227 44.864 59.050 1.00 0.00 LIG
131ATOM 1396 C12 LIG 1 57.059 45.242 57.529 1.00 0.00 LIG
132ATOM 1397 C13 LIG 1 56.047 45.192 60.131 1.00 0.00 LIG
133ATOM 1398 C14 LIG 1 57.892 45.556 58.602 1.00 0.00 LIG
134ATOM 1399 C15 LIG 1 57.374 45.531 59.892 1.00 0.00 LIG
135ATOM 1400 O1 LIG 1 53.525 44.063 56.951 1.00 0.00 LIG
136ATOM 1401 O2 LIG 1 49.189 42.427 55.817 1.00 0.00 LIG
137ATOM 1402 O3 LIG 1 52.183 43.449 52.258 1.00 0.00 LIG
138ATOM 1403 O4 LIG 1 54.616 44.405 53.017 1.00 0.00 LIG
139ATOM 1404 O5 LIG 1 58.193 45.853 60.950 1.00 0.00 LIG
140ATOM 1405 H1 LIG 1 56.182 44.983 55.003 1.00 0.00 LIG
141ATOM 1406 H2 LIG 1 51.116 43.195 57.417 1.00 0.00 LIG
142ATOM 1407 H3 LIG 1 49.963 42.622 53.305 1.00 0.00 LIG
143ATOM 1408 H4 LIG 1 48.706 42.207 55.002 1.00 0.00 LIG
144ATOM 1409 H5 LIG 1 53.090 43.803 52.174 1.00 0.00 LIG
145ATOM 1410 H6 LIG 1 54.199 44.592 59.265 1.00 0.00 LIG
146ATOM 1411 H7 LIG 1 57.491 45.296 56.538 1.00 0.00 LIG
147ATOM 1412 H8 LIG 1 55.650 45.174 61.140 1.00 0.00 LIG
148ATOM 1413 H9 LIG 1 58.924 45.834 58.428 1.00 0.00 LIG
149ATOM 1414 H10 LIG 1 57.649 45.720 61.745 1.00 0.00 LIG
150TER
151REMARK Energy: 19.6504
152REMARK SimpleFitness: 19.6504
153REMARK FullFitness: -312.33258
154REMARK InterFull: -25.0083
155REMARK IntraFull: 15.4649
156REMARK solvFull: -402.198
157REMARK surfFull: 99.4088
158REMARK extraFull: 0.0
159REMARK deltaGcompsolvpol: -402.198
160REMARK deltaGcompsolvnonpol: 99.4088
161REMARK deltaGprotsolvpol: -399.086
162REMARK deltaGprotsolvnonpol: 100.807
163REMARK deltaGligsolvpol: -10.8067
164REMARK deltaGligsolvnonpol: 6.16559
165REMARK deltaGvdw: -25.0083
166REMARK deltaGelec: 0.0
167REMARK deltaG: -6.6004043
168REMARK Cluster: 0
169REMARK ClusterRank: 3
170ATOM 1385 C1 LIG 1 54.273 44.289 54.185 1.00 0.00 LIG
171ATOM 1386 C2 LIG 1 55.203 44.630 55.293 1.00 0.00 LIG
172ATOM 1387 C3 LIG 1 52.613 43.709 55.944 1.00 0.00 LIG
173ATOM 1388 C4 LIG 1 52.923 43.790 54.567 1.00 0.00 LIG
174ATOM 1389 C5 LIG 1 51.360 43.254 56.361 1.00 0.00 LIG
175ATOM 1390 C6 LIG 1 51.955 43.392 53.620 1.00 0.00 LIG
176ATOM 1391 C7 LIG 1 50.424 42.868 55.402 1.00 0.00 LIG
177ATOM 1392 C8 LIG 1 50.706 42.923 54.036 1.00 0.00 LIG
178ATOM 1393 C9 LIG 1 54.809 44.510 56.580 1.00 0.00 LIG
179ATOM 1394 C10 LIG 1 55.704 44.880 57.718 1.00 0.00 LIG
180ATOM 1395 C11 LIG 1 55.227 44.864 59.050 1.00 0.00 LIG
181ATOM 1396 C12 LIG 1 57.059 45.242 57.529 1.00 0.00 LIG
182ATOM 1397 C13 LIG 1 56.047 45.192 60.131 1.00 0.00 LIG
183ATOM 1398 C14 LIG 1 57.892 45.556 58.602 1.00 0.00 LIG
184ATOM 1399 C15 LIG 1 57.374 45.531 59.892 1.00 0.00 LIG
185ATOM 1400 O1 LIG 1 53.525 44.063 56.951 1.00 0.00 LIG
186ATOM 1401 O2 LIG 1 49.189 42.427 55.817 1.00 0.00 LIG
187ATOM 1402 O3 LIG 1 52.183 43.449 52.258 1.00 0.00 LIG
188ATOM 1403 O4 LIG 1 54.616 44.405 53.017 1.00 0.00 LIG
189ATOM 1404 O5 LIG 1 58.193 45.853 60.950 1.00 0.00 LIG
190ATOM 1405 H1 LIG 1 56.182 44.983 55.003 1.00 0.00 LIG
191ATOM 1406 H2 LIG 1 51.116 43.195 57.417 1.00 0.00 LIG
192ATOM 1407 H3 LIG 1 49.963 42.622 53.305 1.00 0.00 LIG
193ATOM 1408 H4 LIG 1 48.706 42.207 55.002 1.00 0.00 LIG
194ATOM 1409 H5 LIG 1 53.090 43.803 52.174 1.00 0.00 LIG
195ATOM 1410 H6 LIG 1 54.199 44.592 59.265 1.00 0.00 LIG
196ATOM 1411 H7 LIG 1 57.491 45.296 56.538 1.00 0.00 LIG
197ATOM 1412 H8 LIG 1 55.650 45.174 61.140 1.00 0.00 LIG
198ATOM 1413 H9 LIG 1 58.924 45.834 58.428 1.00 0.00 LIG
199ATOM 1414 H10 LIG 1 57.649 45.720 61.745 1.00 0.00 LIG
200TER
201REMARK Energy: 22.5946
202REMARK SimpleFitness: 22.5946
203REMARK FullFitness: -310.5561
204REMARK InterFull: -27.2149
205REMARK IntraFull: 15.5268
206REMARK solvFull: -399.668
207REMARK surfFull: 100.8
208REMARK extraFull: 0.0
209REMARK deltaGcompsolvpol: -399.668
210REMARK deltaGcompsolvnonpol: 100.8
211REMARK deltaGprotsolvpol: -399.086
212REMARK deltaGprotsolvnonpol: 100.807
213REMARK deltaGligsolvpol: -10.9608
214REMARK deltaGligsolvnonpol: 6.32163
215REMARK deltaGvdw: -27.2149
216REMARK deltaGelec: 0.0
217REMARK deltaG: -6.528035
218REMARK Cluster: 1
219REMARK ClusterRank: 0
220ATOM 1385 C1 LIG 1 54.758 40.554 44.899 1.00 0.00 LIG
221ATOM 1386 C2 LIG 1 55.865 40.524 45.894 1.00 0.00 LIG
222ATOM 1387 C3 LIG 1 56.441 39.849 43.197 1.00 0.00 LIG
223ATOM 1388 C4 LIG 1 55.111 40.236 43.482 1.00 0.00 LIG
224ATOM 1389 C5 LIG 1 56.823 39.524 41.892 1.00 0.00 LIG
225ATOM 1390 C6 LIG 1 54.180 40.292 42.425 1.00 0.00 LIG
226ATOM 1391 C7 LIG 1 55.875 39.590 40.872 1.00 0.00 LIG
227ATOM 1392 C8 LIG 1 54.556 39.972 41.119 1.00 0.00 LIG
228ATOM 1393 C9 LIG 1 57.104 40.177 45.487 1.00 0.00 LIG
229ATOM 1394 C10 LIG 1 58.248 40.230 46.410 1.00 0.00 LIG
230ATOM 1395 C11 LIG 1 59.178 39.174 46.428 1.00 0.00 LIG
231ATOM 1396 C12 LIG 1 58.545 41.409 47.122 1.00 0.00 LIG
232ATOM 1397 C13 LIG 1 60.387 39.299 47.112 1.00 0.00 LIG
233ATOM 1398 C14 LIG 1 59.756 41.543 47.806 1.00 0.00 LIG
234ATOM 1399 C15 LIG 1 60.666 40.485 47.784 1.00 0.00 LIG
235ATOM 1400 O1 LIG 1 57.436 39.779 44.181 1.00 0.00 LIG
236ATOM 1401 O2 LIG 1 56.251 39.267 39.588 1.00 0.00 LIG
237ATOM 1402 O3 LIG 1 52.868 40.656 42.622 1.00 0.00 LIG
238ATOM 1403 O4 LIG 1 53.614 40.825 45.236 1.00 0.00 LIG
239ATOM 1404 O5 LIG 1 61.879 40.611 48.417 1.00 0.00 LIG
240ATOM 1405 H1 LIG 1 55.637 40.807 46.914 1.00 0.00 LIG
241ATOM 1406 H2 LIG 1 57.844 39.228 41.673 1.00 0.00 LIG
242ATOM 1407 H3 LIG 1 53.832 40.019 40.313 1.00 0.00 LIG
243ATOM 1408 H4 LIG 1 55.465 39.429 39.039 1.00 0.00 LIG
244ATOM 1409 H5 LIG 1 52.796 40.824 43.581 1.00 0.00 LIG
245ATOM 1410 H6 LIG 1 58.974 38.254 45.889 1.00 0.00 LIG
246ATOM 1411 H7 LIG 1 57.852 42.244 47.120 1.00 0.00 LIG
247ATOM 1412 H8 LIG 1 61.107 38.487 47.107 1.00 0.00 LIG
248ATOM 1413 H9 LIG 1 59.985 42.465 48.329 1.00 0.00 LIG
249ATOM 1414 H10 LIG 1 61.897 41.512 48.794 1.00 0.00 LIG
250TER
251REMARK Energy: 22.6185
252REMARK SimpleFitness: 22.6185
253REMARK FullFitness: -310.50607
254REMARK InterFull: -27.3863
255REMARK IntraFull: 15.6842
256REMARK solvFull: -399.61
257REMARK surfFull: 100.806
258REMARK extraFull: 0.0
259REMARK deltaGcompsolvpol: -399.61
260REMARK deltaGcompsolvnonpol: 100.806
261REMARK deltaGprotsolvpol: -399.086
262REMARK deltaGprotsolvnonpol: 100.807
263REMARK deltaGligsolvpol: -10.9678
264REMARK deltaGligsolvnonpol: 6.33046
265REMARK deltaGvdw: -27.3863
266REMARK deltaGelec: 0.0
267REMARK deltaG: -6.5405383
268REMARK Cluster: 1
269REMARK ClusterRank: 1
270ATOM 1385 C1 LIG 1 54.740 40.568 44.935 1.00 0.00 LIG
271ATOM 1386 C2 LIG 1 55.827 40.516 45.952 1.00 0.00 LIG
272ATOM 1387 C3 LIG 1 56.442 39.834 43.265 1.00 0.00 LIG
273ATOM 1388 C4 LIG 1 55.116 40.250 43.524 1.00 0.00 LIG
274ATOM 1389 C5 LIG 1 56.845 39.508 41.968 1.00 0.00 LIG
275ATOM 1390 C6 LIG 1 54.210 40.337 42.447 1.00 0.00 LIG
276ATOM 1391 C7 LIG 1 55.923 39.607 40.926 1.00 0.00 LIG
277ATOM 1392 C8 LIG 1 54.609 40.019 41.147 1.00 0.00 LIG
278ATOM 1393 C9 LIG 1 57.065 40.143 45.568 1.00 0.00 LIG
279ATOM 1394 C10 LIG 1 58.196 40.190 46.505 1.00 0.00 LIG
280ATOM 1395 C11 LIG 1 59.106 39.118 46.551 1.00 0.00 LIG
281ATOM 1396 C12 LIG 1 58.513 41.380 47.189 1.00 0.00 LIG
282ATOM 1397 C13 LIG 1 60.316 39.237 47.233 1.00 0.00 LIG
283ATOM 1398 C14 LIG 1 59.726 41.508 47.872 1.00 0.00 LIG
284ATOM 1399 C15 LIG 1 60.616 40.435 47.876 1.00 0.00 LIG
285ATOM 1400 O1 LIG 1 57.413 39.736 44.269 1.00 0.00 LIG
286ATOM 1401 O2 LIG 1 56.323 39.284 39.650 1.00 0.00 LIG
287ATOM 1402 O3 LIG 1 52.903 40.736 42.616 1.00 0.00 LIG
288ATOM 1403 O4 LIG 1 53.595 40.860 45.251 1.00 0.00 LIG
289ATOM 1404 O5 LIG 1 61.831 40.555 48.504 1.00 0.00 LIG
290ATOM 1405 H1 LIG 1 55.586 40.806 46.967 1.00 0.00 LIG
291ATOM 1406 H2 LIG 1 57.862 39.187 41.770 1.00 0.00 LIG
292ATOM 1407 H3 LIG 1 53.905 40.092 40.325 1.00 0.00 LIG
293ATOM 1408 H4 LIG 1 55.555 39.470 39.083 1.00 0.00 LIG
294ATOM 1409 H5 LIG 1 52.816 40.906 43.573 1.00 0.00 LIG
295ATOM 1410 H6 LIG 1 58.887 38.190 46.032 1.00 0.00 LIG
296ATOM 1411 H7 LIG 1 57.835 42.226 47.164 1.00 0.00 LIG
297ATOM 1412 H8 LIG 1 61.021 38.413 47.248 1.00 0.00 LIG
298ATOM 1413 H9 LIG 1 59.972 42.438 48.372 1.00 0.00 LIG
299ATOM 1414 H10 LIG 1 61.861 41.462 48.865 1.00 0.00 LIG
300TER
301REMARK Energy: 22.6185
302REMARK SimpleFitness: 22.6185
303REMARK FullFitness: -310.50607
304REMARK InterFull: -27.3863
305REMARK IntraFull: 15.6842
306REMARK solvFull: -399.61
307REMARK surfFull: 100.806
308REMARK extraFull: 0.0
309REMARK deltaGcompsolvpol: -399.61
310REMARK deltaGcompsolvnonpol: 100.806
311REMARK deltaGprotsolvpol: -399.086
312REMARK deltaGprotsolvnonpol: 100.807
313REMARK deltaGligsolvpol: -10.9678
314REMARK deltaGligsolvnonpol: 6.33046
315REMARK deltaGvdw: -27.3863
316REMARK deltaGelec: 0.0
317REMARK deltaG: -6.5405383
318REMARK Cluster: 1
319REMARK ClusterRank: 2
320ATOM 1385 C1 LIG 1 54.740 40.568 44.935 1.00 0.00 LIG
321ATOM 1386 C2 LIG 1 55.827 40.516 45.952 1.00 0.00 LIG
322ATOM 1387 C3 LIG 1 56.442 39.834 43.265 1.00 0.00 LIG
323ATOM 1388 C4 LIG 1 55.116 40.250 43.524 1.00 0.00 LIG
324ATOM 1389 C5 LIG 1 56.845 39.508 41.968 1.00 0.00 LIG
325ATOM 1390 C6 LIG 1 54.210 40.337 42.447 1.00 0.00 LIG
326ATOM 1391 C7 LIG 1 55.923 39.607 40.926 1.00 0.00 LIG
327ATOM 1392 C8 LIG 1 54.609 40.019 41.147 1.00 0.00 LIG
328ATOM 1393 C9 LIG 1 57.065 40.143 45.568 1.00 0.00 LIG
329ATOM 1394 C10 LIG 1 58.196 40.190 46.505 1.00 0.00 LIG
330ATOM 1395 C11 LIG 1 59.106 39.118 46.551 1.00 0.00 LIG
331ATOM 1396 C12 LIG 1 58.513 41.380 47.189 1.00 0.00 LIG
332ATOM 1397 C13 LIG 1 60.316 39.237 47.233 1.00 0.00 LIG
333ATOM 1398 C14 LIG 1 59.726 41.508 47.872 1.00 0.00 LIG
334ATOM 1399 C15 LIG 1 60.616 40.435 47.876 1.00 0.00 LIG
335ATOM 1400 O1 LIG 1 57.413 39.736 44.269 1.00 0.00 LIG
336ATOM 1401 O2 LIG 1 56.323 39.284 39.650 1.00 0.00 LIG
337ATOM 1402 O3 LIG 1 52.903 40.736 42.616 1.00 0.00 LIG
338ATOM 1403 O4 LIG 1 53.595 40.860 45.251 1.00 0.00 LIG
339ATOM 1404 O5 LIG 1 61.831 40.555 48.504 1.00 0.00 LIG
340ATOM 1405 H1 LIG 1 55.586 40.806 46.967 1.00 0.00 LIG
341ATOM 1406 H2 LIG 1 57.862 39.187 41.770 1.00 0.00 LIG
342ATOM 1407 H3 LIG 1 53.905 40.092 40.325 1.00 0.00 LIG
343ATOM 1408 H4 LIG 1 55.555 39.470 39.083 1.00 0.00 LIG
344ATOM 1409 H5 LIG 1 52.816 40.906 43.573 1.00 0.00 LIG
345ATOM 1410 H6 LIG 1 58.887 38.190 46.032 1.00 0.00 LIG
346ATOM 1411 H7 LIG 1 57.835 42.226 47.164 1.00 0.00 LIG
347ATOM 1412 H8 LIG 1 61.021 38.413 47.248 1.00 0.00 LIG
348ATOM 1413 H9 LIG 1 59.972 42.438 48.372 1.00 0.00 LIG
349ATOM 1414 H10 LIG 1 61.861 41.462 48.865 1.00 0.00 LIG
350TER
351REMARK Energy: 22.6185
352REMARK SimpleFitness: 22.6185
353REMARK FullFitness: -310.50607
354REMARK InterFull: -27.3863
355REMARK IntraFull: 15.6842
356REMARK solvFull: -399.61
357REMARK surfFull: 100.806
358REMARK extraFull: 0.0
359REMARK deltaGcompsolvpol: -399.61
360REMARK deltaGcompsolvnonpol: 100.806
361REMARK deltaGprotsolvpol: -399.086
362REMARK deltaGprotsolvnonpol: 100.807
363REMARK deltaGligsolvpol: -10.9678
364REMARK deltaGligsolvnonpol: 6.33046
365REMARK deltaGvdw: -27.3863
366REMARK deltaGelec: 0.0
367REMARK deltaG: -6.5405383
368REMARK Cluster: 1
369REMARK ClusterRank: 3
370ATOM 1385 C1 LIG 1 54.740 40.568 44.935 1.00 0.00 LIG
371ATOM 1386 C2 LIG 1 55.827 40.516 45.952 1.00 0.00 LIG
372ATOM 1387 C3 LIG 1 56.442 39.834 43.265 1.00 0.00 LIG
373ATOM 1388 C4 LIG 1 55.116 40.250 43.524 1.00 0.00 LIG
374ATOM 1389 C5 LIG 1 56.845 39.508 41.968 1.00 0.00 LIG
375ATOM 1390 C6 LIG 1 54.210 40.337 42.447 1.00 0.00 LIG
376ATOM 1391 C7 LIG 1 55.923 39.607 40.926 1.00 0.00 LIG
377ATOM 1392 C8 LIG 1 54.609 40.019 41.147 1.00 0.00 LIG
378ATOM 1393 C9 LIG 1 57.065 40.143 45.568 1.00 0.00 LIG
379ATOM 1394 C10 LIG 1 58.196 40.190 46.505 1.00 0.00 LIG
380ATOM 1395 C11 LIG 1 59.106 39.118 46.551 1.00 0.00 LIG
381ATOM 1396 C12 LIG 1 58.513 41.380 47.189 1.00 0.00 LIG
382ATOM 1397 C13 LIG 1 60.316 39.237 47.233 1.00 0.00 LIG
383ATOM 1398 C14 LIG 1 59.726 41.508 47.872 1.00 0.00 LIG
384ATOM 1399 C15 LIG 1 60.616 40.435 47.876 1.00 0.00 LIG
385ATOM 1400 O1 LIG 1 57.413 39.736 44.269 1.00 0.00 LIG
386ATOM 1401 O2 LIG 1 56.323 39.284 39.650 1.00 0.00 LIG
387ATOM 1402 O3 LIG 1 52.903 40.736 42.616 1.00 0.00 LIG
388ATOM 1403 O4 LIG 1 53.595 40.860 45.251 1.00 0.00 LIG
389ATOM 1404 O5 LIG 1 61.831 40.555 48.504 1.00 0.00 LIG
390ATOM 1405 H1 LIG 1 55.586 40.806 46.967 1.00 0.00 LIG
391ATOM 1406 H2 LIG 1 57.862 39.187 41.770 1.00 0.00 LIG
392ATOM 1407 H3 LIG 1 53.905 40.092 40.325 1.00 0.00 LIG
393ATOM 1408 H4 LIG 1 55.555 39.470 39.083 1.00 0.00 LIG
394ATOM 1409 H5 LIG 1 52.816 40.906 43.573 1.00 0.00 LIG
395ATOM 1410 H6 LIG 1 58.887 38.190 46.032 1.00 0.00 LIG
396ATOM 1411 H7 LIG 1 57.835 42.226 47.164 1.00 0.00 LIG
397ATOM 1412 H8 LIG 1 61.021 38.413 47.248 1.00 0.00 LIG
398ATOM 1413 H9 LIG 1 59.972 42.438 48.372 1.00 0.00 LIG
399ATOM 1414 H10 LIG 1 61.861 41.462 48.865 1.00 0.00 LIG
400TER
401REMARK Energy: 20.9746
402REMARK SimpleFitness: 20.9746
403REMARK FullFitness: -310.4663
404REMARK InterFull: -22.5142
405REMARK IntraFull: 15.8882
406REMARK solvFull: -403.006
407REMARK surfFull: 99.1657
408REMARK extraFull: 0.0
409REMARK deltaGcompsolvpol: -403.006
410REMARK deltaGcompsolvnonpol: 99.1657
411REMARK deltaGprotsolvpol: -399.086
412REMARK deltaGprotsolvnonpol: 100.807
413REMARK deltaGligsolvpol: -10.8028
414REMARK deltaGligsolvnonpol: 6.28356
415REMARK deltaGvdw: -22.5142
416REMARK deltaGelec: 0.0
417REMARK deltaG: -6.448308
418REMARK Cluster: 2
419REMARK ClusterRank: 0
420ATOM 1385 C1 LIG 1 53.027 42.323 52.457 1.00 0.00 LIG
421ATOM 1386 C2 LIG 1 52.452 43.299 51.490 1.00 0.00 LIG
422ATOM 1387 C3 LIG 1 54.025 44.277 53.628 1.00 0.00 LIG
423ATOM 1388 C4 LIG 1 53.804 42.882 53.602 1.00 0.00 LIG
424ATOM 1389 C5 LIG 1 54.790 44.851 54.642 1.00 0.00 LIG
425ATOM 1390 C6 LIG 1 54.337 42.083 54.636 1.00 0.00 LIG
426ATOM 1391 C7 LIG 1 55.297 44.041 55.657 1.00 0.00 LIG
427ATOM 1392 C8 LIG 1 55.071 42.664 55.676 1.00 0.00 LIG
428ATOM 1393 C9 LIG 1 52.595 44.621 51.723 1.00 0.00 LIG
429ATOM 1394 C10 LIG 1 51.735 45.621 51.050 1.00 0.00 LIG
430ATOM 1395 C11 LIG 1 50.387 45.327 50.748 1.00 0.00 LIG
431ATOM 1396 C12 LIG 1 52.190 46.940 50.837 1.00 0.00 LIG
432ATOM 1397 C13 LIG 1 49.525 46.307 50.255 1.00 0.00 LIG
433ATOM 1398 C14 LIG 1 51.327 47.934 50.362 1.00 0.00 LIG
434ATOM 1399 C15 LIG 1 50.006 47.597 50.071 1.00 0.00 LIG
435ATOM 1400 O1 LIG 1 53.467 45.154 52.687 1.00 0.00 LIG
436ATOM 1401 O2 LIG 1 56.036 44.621 56.663 1.00 0.00 LIG
437ATOM 1402 O3 LIG 1 54.161 40.714 54.680 1.00 0.00 LIG
438ATOM 1403 O4 LIG 1 52.843 41.122 52.327 1.00 0.00 LIG
439ATOM 1404 O5 LIG 1 49.153 48.548 49.563 1.00 0.00 LIG
440ATOM 1405 H1 LIG 1 51.800 42.905 50.721 1.00 0.00 LIG
441ATOM 1406 H2 LIG 1 54.979 45.915 54.640 1.00 0.00 LIG
442ATOM 1407 H3 LIG 1 55.475 42.047 56.471 1.00 0.00 LIG
443ATOM 1408 H4 LIG 1 56.284 43.890 57.255 1.00 0.00 LIG
444ATOM 1409 H5 LIG 1 53.642 40.503 53.880 1.00 0.00 LIG
445ATOM 1410 H6 LIG 1 49.989 44.330 50.905 1.00 0.00 LIG
446ATOM 1411 H7 LIG 1 53.219 47.206 51.055 1.00 0.00 LIG
447ATOM 1412 H8 LIG 1 48.494 46.064 50.022 1.00 0.00 LIG
448ATOM 1413 H9 LIG 1 51.692 48.943 50.210 1.00 0.00 LIG
449ATOM 1414 H10 LIG 1 49.659 49.378 49.573 1.00 0.00 LIG
450TER
451REMARK Energy: 21.0182
452REMARK SimpleFitness: 21.0182
453REMARK FullFitness: -310.3856
454REMARK InterFull: -22.4818
455REMARK IntraFull: 15.9441
456REMARK solvFull: -403.031
457REMARK surfFull: 99.1831
458REMARK extraFull: 0.0
459REMARK deltaGcompsolvpol: -403.031
460REMARK deltaGcompsolvnonpol: 99.1831
461REMARK deltaGprotsolvpol: -399.086
462REMARK deltaGprotsolvnonpol: 100.807
463REMARK deltaGligsolvpol: -10.81
464REMARK deltaGligsolvnonpol: 6.28443
465REMARK deltaGvdw: -22.4818
466REMARK deltaGelec: 0.0
467REMARK deltaG: -6.444769
468REMARK Cluster: 2
469REMARK ClusterRank: 1
470ATOM 1385 C1 LIG 1 53.055 42.346 52.487 1.00 0.00 LIG
471ATOM 1386 C2 LIG 1 52.485 43.315 51.510 1.00 0.00 LIG
472ATOM 1387 C3 LIG 1 54.050 44.306 53.647 1.00 0.00 LIG
473ATOM 1388 C4 LIG 1 53.826 42.912 53.632 1.00 0.00 LIG
474ATOM 1389 C5 LIG 1 54.821 44.887 54.652 1.00 0.00 LIG
475ATOM 1390 C6 LIG 1 54.362 42.122 54.672 1.00 0.00 LIG
476ATOM 1391 C7 LIG 1 55.332 44.086 55.670 1.00 0.00 LIG
477ATOM 1392 C8 LIG 1 55.103 42.709 55.703 1.00 0.00 LIG
478ATOM 1393 C9 LIG 1 52.624 44.639 51.736 1.00 0.00 LIG
479ATOM 1394 C10 LIG 1 51.765 45.635 51.055 1.00 0.00 LIG
480ATOM 1395 C11 LIG 1 50.417 45.340 50.756 1.00 0.00 LIG
481ATOM 1396 C12 LIG 1 52.217 46.955 50.838 1.00 0.00 LIG
482ATOM 1397 C13 LIG 1 49.554 46.317 50.261 1.00 0.00 LIG
483ATOM 1398 C14 LIG 1 51.353 47.946 50.361 1.00 0.00 LIG
484ATOM 1399 C15 LIG 1 50.032 47.607 50.072 1.00 0.00 LIG
485ATOM 1400 O1 LIG 1 53.491 45.178 52.702 1.00 0.00 LIG
486ATOM 1401 O2 LIG 1 56.081 44.673 56.665 1.00 0.00 LIG
487ATOM 1402 O3 LIG 1 54.182 40.754 54.730 1.00 0.00 LIG
488ATOM 1403 O4 LIG 1 52.874 41.143 52.363 1.00 0.00 LIG
489ATOM 1404 O5 LIG 1 49.176 48.552 49.558 1.00 0.00 LIG
490ATOM 1405 H1 LIG 1 51.839 42.916 50.738 1.00 0.00 LIG
491ATOM 1406 H2 LIG 1 55.014 45.950 54.636 1.00 0.00 LIG
492ATOM 1407 H3 LIG 1 55.510 42.099 56.502 1.00 0.00 LIG
493ATOM 1408 H4 LIG 1 56.333 43.947 57.261 1.00 0.00 LIG
494ATOM 1409 H5 LIG 1 53.663 40.534 53.932 1.00 0.00 LIG
495ATOM 1410 H6 LIG 1 50.021 44.343 50.917 1.00 0.00 LIG
496ATOM 1411 H7 LIG 1 53.245 47.223 51.055 1.00 0.00 LIG
497ATOM 1412 H8 LIG 1 48.524 46.071 50.028 1.00 0.00 LIG
498ATOM 1413 H9 LIG 1 51.716 48.956 50.207 1.00 0.00 LIG
499ATOM 1414 H10 LIG 1 49.681 49.382 49.555 1.00 0.00 LIG
500TER
501REMARK Energy: 21.0182
502REMARK SimpleFitness: 21.0182
503REMARK FullFitness: -310.3856
504REMARK InterFull: -22.4818
505REMARK IntraFull: 15.9441
506REMARK solvFull: -403.031
507REMARK surfFull: 99.1831
508REMARK extraFull: 0.0
509REMARK deltaGcompsolvpol: -403.031
510REMARK deltaGcompsolvnonpol: 99.1831
511REMARK deltaGprotsolvpol: -399.086
512REMARK deltaGprotsolvnonpol: 100.807
513REMARK deltaGligsolvpol: -10.81
514REMARK deltaGligsolvnonpol: 6.28443
515REMARK deltaGvdw: -22.4818
516REMARK deltaGelec: 0.0
517REMARK deltaG: -6.444769
518REMARK Cluster: 2
519REMARK ClusterRank: 2
520ATOM 1385 C1 LIG 1 53.055 42.346 52.487 1.00 0.00 LIG
521ATOM 1386 C2 LIG 1 52.485 43.315 51.510 1.00 0.00 LIG
522ATOM 1387 C3 LIG 1 54.050 44.306 53.647 1.00 0.00 LIG
523ATOM 1388 C4 LIG 1 53.826 42.912 53.632 1.00 0.00 LIG
524ATOM 1389 C5 LIG 1 54.821 44.887 54.652 1.00 0.00 LIG
525ATOM 1390 C6 LIG 1 54.362 42.122 54.672 1.00 0.00 LIG
526ATOM 1391 C7 LIG 1 55.332 44.086 55.670 1.00 0.00 LIG
527ATOM 1392 C8 LIG 1 55.103 42.709 55.703 1.00 0.00 LIG
528ATOM 1393 C9 LIG 1 52.624 44.639 51.736 1.00 0.00 LIG
529ATOM 1394 C10 LIG 1 51.765 45.635 51.055 1.00 0.00 LIG
530ATOM 1395 C11 LIG 1 50.417 45.340 50.756 1.00 0.00 LIG
531ATOM 1396 C12 LIG 1 52.217 46.955 50.838 1.00 0.00 LIG
532ATOM 1397 C13 LIG 1 49.554 46.317 50.261 1.00 0.00 LIG
533ATOM 1398 C14 LIG 1 51.353 47.946 50.361 1.00 0.00 LIG
534ATOM 1399 C15 LIG 1 50.032 47.607 50.072 1.00 0.00 LIG
535ATOM 1400 O1 LIG 1 53.491 45.178 52.702 1.00 0.00 LIG
536ATOM 1401 O2 LIG 1 56.081 44.673 56.665 1.00 0.00 LIG
537ATOM 1402 O3 LIG 1 54.182 40.754 54.730 1.00 0.00 LIG
538ATOM 1403 O4 LIG 1 52.874 41.143 52.363 1.00 0.00 LIG
539ATOM 1404 O5 LIG 1 49.176 48.552 49.558 1.00 0.00 LIG
540ATOM 1405 H1 LIG 1 51.839 42.916 50.738 1.00 0.00 LIG
541ATOM 1406 H2 LIG 1 55.014 45.950 54.636 1.00 0.00 LIG
542ATOM 1407 H3 LIG 1 55.510 42.099 56.502 1.00 0.00 LIG
543ATOM 1408 H4 LIG 1 56.333 43.947 57.261 1.00 0.00 LIG
544ATOM 1409 H5 LIG 1 53.663 40.534 53.932 1.00 0.00 LIG
545ATOM 1410 H6 LIG 1 50.021 44.343 50.917 1.00 0.00 LIG
546ATOM 1411 H7 LIG 1 53.245 47.223 51.055 1.00 0.00 LIG
547ATOM 1412 H8 LIG 1 48.524 46.071 50.028 1.00 0.00 LIG
548ATOM 1413 H9 LIG 1 51.716 48.956 50.207 1.00 0.00 LIG
549ATOM 1414 H10 LIG 1 49.681 49.382 49.555 1.00 0.00 LIG
550TER
551REMARK Energy: 22.3929
552REMARK SimpleFitness: 22.3929
553REMARK FullFitness: -310.28418
554REMARK InterFull: -23.0836
555REMARK IntraFull: 16.0463
556REMARK solvFull: -402.473
557REMARK surfFull: 99.2261
558REMARK extraFull: 0.0
559REMARK deltaGcompsolvpol: -402.473
560REMARK deltaGcompsolvnonpol: 99.2261
561REMARK deltaGprotsolvpol: -399.086
562REMARK deltaGprotsolvnonpol: 100.807
563REMARK deltaGligsolvpol: -10.8304
564REMARK deltaGligsolvnonpol: 6.26509
565REMARK deltaGvdw: -23.0836
566REMARK deltaGelec: 0.0
567REMARK deltaG: -6.460403
568REMARK Cluster: 2
569REMARK ClusterRank: 3
570ATOM 1385 C1 LIG 1 53.177 41.911 53.063 1.00 0.00 LIG
571ATOM 1386 C2 LIG 1 52.483 42.702 52.010 1.00 0.00 LIG
572ATOM 1387 C3 LIG 1 54.085 44.072 53.894 1.00 0.00 LIG
573ATOM 1388 C4 LIG 1 53.970 42.675 54.069 1.00 0.00 LIG
574ATOM 1389 C5 LIG 1 54.846 44.834 54.778 1.00 0.00 LIG
575ATOM 1390 C6 LIG 1 54.616 42.067 55.168 1.00 0.00 LIG
576ATOM 1391 C7 LIG 1 55.469 44.211 55.857 1.00 0.00 LIG
577ATOM 1392 C8 LIG 1 55.359 42.835 56.070 1.00 0.00 LIG
578ATOM 1393 C9 LIG 1 52.556 44.050 52.032 1.00 0.00 LIG
579ATOM 1394 C10 LIG 1 51.632 44.892 51.231 1.00 0.00 LIG
580ATOM 1395 C11 LIG 1 50.318 44.459 50.934 1.00 0.00 LIG
581ATOM 1396 C12 LIG 1 51.961 46.235 50.943 1.00 0.00 LIG
582ATOM 1397 C13 LIG 1 49.361 45.343 50.427 1.00 0.00 LIG
583ATOM 1398 C14 LIG 1 51.010 47.127 50.441 1.00 0.00 LIG
584ATOM 1399 C15 LIG 1 49.718 46.669 50.194 1.00 0.00 LIG
585ATOM 1400 O1 LIG 1 53.429 44.768 52.870 1.00 0.00 LIG
586ATOM 1401 O2 LIG 1 56.206 44.975 56.733 1.00 0.00 LIG
587ATOM 1402 O3 LIG 1 54.542 40.710 55.413 1.00 0.00 LIG
588ATOM 1403 O4 LIG 1 53.075 40.694 53.109 1.00 0.00 LIG
589ATOM 1404 O5 LIG 1 48.777 47.540 49.697 1.00 0.00 LIG
590ATOM 1405 H1 LIG 1 51.827 42.160 51.342 1.00 0.00 LIG
591ATOM 1406 H2 LIG 1 54.941 45.901 54.625 1.00 0.00 LIG
592ATOM 1407 H3 LIG 1 55.854 42.365 56.913 1.00 0.00 LIG
593ATOM 1408 H4 LIG 1 56.542 44.352 57.401 1.00 0.00 LIG
594ATOM 1409 H5 LIG 1 53.986 40.354 54.693 1.00 0.00 LIG
595ATOM 1410 H6 LIG 1 50.011 43.438 51.135 1.00 0.00 LIG
596ATOM 1411 H7 LIG 1 52.961 46.608 51.138 1.00 0.00 LIG
597ATOM 1412 H8 LIG 1 48.351 45.001 50.227 1.00 0.00 LIG
598ATOM 1413 H9 LIG 1 51.280 48.160 50.248 1.00 0.00 LIG
599ATOM 1414 H10 LIG 1 49.226 48.401 49.641 1.00 0.00 LIG
600TER
601REMARK Energy: 22.3929
602REMARK SimpleFitness: 22.3929
603REMARK FullFitness: -310.28418
604REMARK InterFull: -23.0836
605REMARK IntraFull: 16.0463
606REMARK solvFull: -402.473
607REMARK surfFull: 99.2261
608REMARK extraFull: 0.0
609REMARK deltaGcompsolvpol: -402.473
610REMARK deltaGcompsolvnonpol: 99.2261
611REMARK deltaGprotsolvpol: -399.086
612REMARK deltaGprotsolvnonpol: 100.807
613REMARK deltaGligsolvpol: -10.8304
614REMARK deltaGligsolvnonpol: 6.26509
615REMARK deltaGvdw: -23.0836
616REMARK deltaGelec: 0.0
617REMARK deltaG: -6.460403
618REMARK Cluster: 2
619REMARK ClusterRank: 4
620ATOM 1385 C1 LIG 1 53.177 41.911 53.063 1.00 0.00 LIG
621ATOM 1386 C2 LIG 1 52.483 42.702 52.010 1.00 0.00 LIG
622ATOM 1387 C3 LIG 1 54.085 44.072 53.894 1.00 0.00 LIG
623ATOM 1388 C4 LIG 1 53.970 42.675 54.069 1.00 0.00 LIG
624ATOM 1389 C5 LIG 1 54.846 44.834 54.778 1.00 0.00 LIG
625ATOM 1390 C6 LIG 1 54.616 42.067 55.168 1.00 0.00 LIG
626ATOM 1391 C7 LIG 1 55.469 44.211 55.857 1.00 0.00 LIG
627ATOM 1392 C8 LIG 1 55.359 42.835 56.070 1.00 0.00 LIG
628ATOM 1393 C9 LIG 1 52.556 44.050 52.032 1.00 0.00 LIG
629ATOM 1394 C10 LIG 1 51.632 44.892 51.231 1.00 0.00 LIG
630ATOM 1395 C11 LIG 1 50.318 44.459 50.934 1.00 0.00 LIG
631ATOM 1396 C12 LIG 1 51.961 46.235 50.943 1.00 0.00 LIG
632ATOM 1397 C13 LIG 1 49.361 45.343 50.427 1.00 0.00 LIG
633ATOM 1398 C14 LIG 1 51.010 47.127 50.441 1.00 0.00 LIG
634ATOM 1399 C15 LIG 1 49.718 46.669 50.194 1.00 0.00 LIG
635ATOM 1400 O1 LIG 1 53.429 44.768 52.870 1.00 0.00 LIG
636ATOM 1401 O2 LIG 1 56.206 44.975 56.733 1.00 0.00 LIG
637ATOM 1402 O3 LIG 1 54.542 40.710 55.413 1.00 0.00 LIG
638ATOM 1403 O4 LIG 1 53.075 40.694 53.109 1.00 0.00 LIG
639ATOM 1404 O5 LIG 1 48.777 47.540 49.697 1.00 0.00 LIG
640ATOM 1405 H1 LIG 1 51.827 42.160 51.342 1.00 0.00 LIG
641ATOM 1406 H2 LIG 1 54.941 45.901 54.625 1.00 0.00 LIG
642ATOM 1407 H3 LIG 1 55.854 42.365 56.913 1.00 0.00 LIG
643ATOM 1408 H4 LIG 1 56.542 44.352 57.401 1.00 0.00 LIG
644ATOM 1409 H5 LIG 1 53.986 40.354 54.693 1.00 0.00 LIG
645ATOM 1410 H6 LIG 1 50.011 43.438 51.135 1.00 0.00 LIG
646ATOM 1411 H7 LIG 1 52.961 46.608 51.138 1.00 0.00 LIG
647ATOM 1412 H8 LIG 1 48.351 45.001 50.227 1.00 0.00 LIG
648ATOM 1413 H9 LIG 1 51.280 48.160 50.248 1.00 0.00 LIG
649ATOM 1414 H10 LIG 1 49.226 48.401 49.641 1.00 0.00 LIG
650TER
651REMARK Energy: 22.3929
652REMARK SimpleFitness: 22.3929
653REMARK FullFitness: -310.28418
654REMARK InterFull: -23.0836
655REMARK IntraFull: 16.0463
656REMARK solvFull: -402.473
657REMARK surfFull: 99.2261
658REMARK extraFull: 0.0
659REMARK deltaGcompsolvpol: -402.473
660REMARK deltaGcompsolvnonpol: 99.2261
661REMARK deltaGprotsolvpol: -399.086
662REMARK deltaGprotsolvnonpol: 100.807
663REMARK deltaGligsolvpol: -10.8304
664REMARK deltaGligsolvnonpol: 6.26509
665REMARK deltaGvdw: -23.0836
666REMARK deltaGelec: 0.0
667REMARK deltaG: -6.460403
668REMARK Cluster: 2
669REMARK ClusterRank: 5
670ATOM 1385 C1 LIG 1 53.177 41.911 53.063 1.00 0.00 LIG
671ATOM 1386 C2 LIG 1 52.483 42.702 52.010 1.00 0.00 LIG
672ATOM 1387 C3 LIG 1 54.085 44.072 53.894 1.00 0.00 LIG
673ATOM 1388 C4 LIG 1 53.970 42.675 54.069 1.00 0.00 LIG
674ATOM 1389 C5 LIG 1 54.846 44.834 54.778 1.00 0.00 LIG
675ATOM 1390 C6 LIG 1 54.616 42.067 55.168 1.00 0.00 LIG
676ATOM 1391 C7 LIG 1 55.469 44.211 55.857 1.00 0.00 LIG
677ATOM 1392 C8 LIG 1 55.359 42.835 56.070 1.00 0.00 LIG
678ATOM 1393 C9 LIG 1 52.556 44.050 52.032 1.00 0.00 LIG
679ATOM 1394 C10 LIG 1 51.632 44.892 51.231 1.00 0.00 LIG
680ATOM 1395 C11 LIG 1 50.318 44.459 50.934 1.00 0.00 LIG
681ATOM 1396 C12 LIG 1 51.961 46.235 50.943 1.00 0.00 LIG
682ATOM 1397 C13 LIG 1 49.361 45.343 50.427 1.00 0.00 LIG
683ATOM 1398 C14 LIG 1 51.010 47.127 50.441 1.00 0.00 LIG
684ATOM 1399 C15 LIG 1 49.718 46.669 50.194 1.00 0.00 LIG
685ATOM 1400 O1 LIG 1 53.429 44.768 52.870 1.00 0.00 LIG
686ATOM 1401 O2 LIG 1 56.206 44.975 56.733 1.00 0.00 LIG
687ATOM 1402 O3 LIG 1 54.542 40.710 55.413 1.00 0.00 LIG
688ATOM 1403 O4 LIG 1 53.075 40.694 53.109 1.00 0.00 LIG
689ATOM 1404 O5 LIG 1 48.777 47.540 49.697 1.00 0.00 LIG
690ATOM 1405 H1 LIG 1 51.827 42.160 51.342 1.00 0.00 LIG
691ATOM 1406 H2 LIG 1 54.941 45.901 54.625 1.00 0.00 LIG
692ATOM 1407 H3 LIG 1 55.854 42.365 56.913 1.00 0.00 LIG
693ATOM 1408 H4 LIG 1 56.542 44.352 57.401 1.00 0.00 LIG
694ATOM 1409 H5 LIG 1 53.986 40.354 54.693 1.00 0.00 LIG
695ATOM 1410 H6 LIG 1 50.011 43.438 51.135 1.00 0.00 LIG
696ATOM 1411 H7 LIG 1 52.961 46.608 51.138 1.00 0.00 LIG
697ATOM 1412 H8 LIG 1 48.351 45.001 50.227 1.00 0.00 LIG
698ATOM 1413 H9 LIG 1 51.280 48.160 50.248 1.00 0.00 LIG
699ATOM 1414 H10 LIG 1 49.226 48.401 49.641 1.00 0.00 LIG
700TER
701REMARK Energy: 22.3929
702REMARK SimpleFitness: 22.3929
703REMARK FullFitness: -310.28418
704REMARK InterFull: -23.0836
705REMARK IntraFull: 16.0463
706REMARK solvFull: -402.473
707REMARK surfFull: 99.2261
708REMARK extraFull: 0.0
709REMARK deltaGcompsolvpol: -402.473
710REMARK deltaGcompsolvnonpol: 99.2261
711REMARK deltaGprotsolvpol: -399.086
712REMARK deltaGprotsolvnonpol: 100.807
713REMARK deltaGligsolvpol: -10.8304
714REMARK deltaGligsolvnonpol: 6.26509
715REMARK deltaGvdw: -23.0836
716REMARK deltaGelec: 0.0
717REMARK deltaG: -6.460403
718REMARK Cluster: 2
719REMARK ClusterRank: 6
720ATOM 1385 C1 LIG 1 53.177 41.911 53.063 1.00 0.00 LIG
721ATOM 1386 C2 LIG 1 52.483 42.702 52.010 1.00 0.00 LIG
722ATOM 1387 C3 LIG 1 54.085 44.072 53.894 1.00 0.00 LIG
723ATOM 1388 C4 LIG 1 53.970 42.675 54.069 1.00 0.00 LIG
724ATOM 1389 C5 LIG 1 54.846 44.834 54.778 1.00 0.00 LIG
725ATOM 1390 C6 LIG 1 54.616 42.067 55.168 1.00 0.00 LIG
726ATOM 1391 C7 LIG 1 55.469 44.211 55.857 1.00 0.00 LIG
727ATOM 1392 C8 LIG 1 55.359 42.835 56.070 1.00 0.00 LIG
728ATOM 1393 C9 LIG 1 52.556 44.050 52.032 1.00 0.00 LIG
729ATOM 1394 C10 LIG 1 51.632 44.892 51.231 1.00 0.00 LIG
730ATOM 1395 C11 LIG 1 50.318 44.459 50.934 1.00 0.00 LIG
731ATOM 1396 C12 LIG 1 51.961 46.235 50.943 1.00 0.00 LIG
732ATOM 1397 C13 LIG 1 49.361 45.343 50.427 1.00 0.00 LIG
733ATOM 1398 C14 LIG 1 51.010 47.127 50.441 1.00 0.00 LIG
734ATOM 1399 C15 LIG 1 49.718 46.669 50.194 1.00 0.00 LIG
735ATOM 1400 O1 LIG 1 53.429 44.768 52.870 1.00 0.00 LIG
736ATOM 1401 O2 LIG 1 56.206 44.975 56.733 1.00 0.00 LIG
737ATOM 1402 O3 LIG 1 54.542 40.710 55.413 1.00 0.00 LIG
738ATOM 1403 O4 LIG 1 53.075 40.694 53.109 1.00 0.00 LIG
739ATOM 1404 O5 LIG 1 48.777 47.540 49.697 1.00 0.00 LIG
740ATOM 1405 H1 LIG 1 51.827 42.160 51.342 1.00 0.00 LIG
741ATOM 1406 H2 LIG 1 54.941 45.901 54.625 1.00 0.00 LIG
742ATOM 1407 H3 LIG 1 55.854 42.365 56.913 1.00 0.00 LIG
743ATOM 1408 H4 LIG 1 56.542 44.352 57.401 1.00 0.00 LIG
744ATOM 1409 H5 LIG 1 53.986 40.354 54.693 1.00 0.00 LIG
745ATOM 1410 H6 LIG 1 50.011 43.438 51.135 1.00 0.00 LIG
746ATOM 1411 H7 LIG 1 52.961 46.608 51.138 1.00 0.00 LIG
747ATOM 1412 H8 LIG 1 48.351 45.001 50.227 1.00 0.00 LIG
748ATOM 1413 H9 LIG 1 51.280 48.160 50.248 1.00 0.00 LIG
749ATOM 1414 H10 LIG 1 49.226 48.401 49.641 1.00 0.00 LIG
750TER
751REMARK Energy: 22.3929
752REMARK SimpleFitness: 22.3929
753REMARK FullFitness: -310.28418
754REMARK InterFull: -23.0836
755REMARK IntraFull: 16.0463
756REMARK solvFull: -402.473
757REMARK surfFull: 99.2261
758REMARK extraFull: 0.0
759REMARK deltaGcompsolvpol: -402.473
760REMARK deltaGcompsolvnonpol: 99.2261
761REMARK deltaGprotsolvpol: -399.086
762REMARK deltaGprotsolvnonpol: 100.807
763REMARK deltaGligsolvpol: -10.8304
764REMARK deltaGligsolvnonpol: 6.26509
765REMARK deltaGvdw: -23.0836
766REMARK deltaGelec: 0.0
767REMARK deltaG: -6.460403
768REMARK Cluster: 2
769REMARK ClusterRank: 7
770ATOM 1385 C1 LIG 1 53.177 41.911 53.063 1.00 0.00 LIG
771ATOM 1386 C2 LIG 1 52.483 42.702 52.010 1.00 0.00 LIG
772ATOM 1387 C3 LIG 1 54.085 44.072 53.894 1.00 0.00 LIG
773ATOM 1388 C4 LIG 1 53.970 42.675 54.069 1.00 0.00 LIG
774ATOM 1389 C5 LIG 1 54.846 44.834 54.778 1.00 0.00 LIG
775ATOM 1390 C6 LIG 1 54.616 42.067 55.168 1.00 0.00 LIG
776ATOM 1391 C7 LIG 1 55.469 44.211 55.857 1.00 0.00 LIG
777ATOM 1392 C8 LIG 1 55.359 42.835 56.070 1.00 0.00 LIG
778ATOM 1393 C9 LIG 1 52.556 44.050 52.032 1.00 0.00 LIG
779ATOM 1394 C10 LIG 1 51.632 44.892 51.231 1.00 0.00 LIG
780ATOM 1395 C11 LIG 1 50.318 44.459 50.934 1.00 0.00 LIG
781ATOM 1396 C12 LIG 1 51.961 46.235 50.943 1.00 0.00 LIG
782ATOM 1397 C13 LIG 1 49.361 45.343 50.427 1.00 0.00 LIG
783ATOM 1398 C14 LIG 1 51.010 47.127 50.441 1.00 0.00 LIG
784ATOM 1399 C15 LIG 1 49.718 46.669 50.194 1.00 0.00 LIG
785ATOM 1400 O1 LIG 1 53.429 44.768 52.870 1.00 0.00 LIG
786ATOM 1401 O2 LIG 1 56.206 44.975 56.733 1.00 0.00 LIG
787ATOM 1402 O3 LIG 1 54.542 40.710 55.413 1.00 0.00 LIG
788ATOM 1403 O4 LIG 1 53.075 40.694 53.109 1.00 0.00 LIG
789ATOM 1404 O5 LIG 1 48.777 47.540 49.697 1.00 0.00 LIG
790ATOM 1405 H1 LIG 1 51.827 42.160 51.342 1.00 0.00 LIG
791ATOM 1406 H2 LIG 1 54.941 45.901 54.625 1.00 0.00 LIG
792ATOM 1407 H3 LIG 1 55.854 42.365 56.913 1.00 0.00 LIG
793ATOM 1408 H4 LIG 1 56.542 44.352 57.401 1.00 0.00 LIG
794ATOM 1409 H5 LIG 1 53.986 40.354 54.693 1.00 0.00 LIG
795ATOM 1410 H6 LIG 1 50.011 43.438 51.135 1.00 0.00 LIG
796ATOM 1411 H7 LIG 1 52.961 46.608 51.138 1.00 0.00 LIG
797ATOM 1412 H8 LIG 1 48.351 45.001 50.227 1.00 0.00 LIG
798ATOM 1413 H9 LIG 1 51.280 48.160 50.248 1.00 0.00 LIG
799ATOM 1414 H10 LIG 1 49.226 48.401 49.641 1.00 0.00 LIG
800TER
801REMARK Energy: 23.0517
802REMARK SimpleFitness: 23.0517
803REMARK FullFitness: -310.2281
804REMARK InterFull: -24.7175
805REMARK IntraFull: 15.0274
806REMARK solvFull: -401.327
807REMARK surfFull: 100.789
808REMARK extraFull: 0.0
809REMARK deltaGcompsolvpol: -401.327
810REMARK deltaGcompsolvnonpol: 100.789
811REMARK deltaGprotsolvpol: -399.086
812REMARK deltaGprotsolvnonpol: 100.807
813REMARK deltaGligsolvpol: -10.9299
814REMARK deltaGligsolvnonpol: 6.30201
815REMARK deltaGvdw: -24.7175
816REMARK deltaGelec: 0.0
817REMARK deltaG: -6.3943872
818REMARK Cluster: 3
819REMARK ClusterRank: 0
820ATOM 1385 C1 LIG 1 54.198 38.522 51.244 1.00 0.00 LIG
821ATOM 1386 C2 LIG 1 55.250 39.358 50.605 1.00 0.00 LIG
822ATOM 1387 C3 LIG 1 55.596 36.544 50.656 1.00 0.00 LIG
823ATOM 1388 C4 LIG 1 54.419 37.047 51.262 1.00 0.00 LIG
824ATOM 1389 C5 LIG 1 55.852 35.170 50.645 1.00 0.00 LIG
825ATOM 1390 C6 LIG 1 53.514 36.143 51.858 1.00 0.00 LIG
826ATOM 1391 C7 LIG 1 54.940 34.304 51.247 1.00 0.00 LIG
827ATOM 1392 C8 LIG 1 53.776 34.771 51.860 1.00 0.00 LIG
828ATOM 1393 C9 LIG 1 56.339 38.761 50.079 1.00 0.00 LIG
829ATOM 1394 C10 LIG 1 57.427 39.564 49.496 1.00 0.00 LIG
830ATOM 1395 C11 LIG 1 58.006 40.628 50.215 1.00 0.00 LIG
831ATOM 1396 C12 LIG 1 57.965 39.224 48.240 1.00 0.00 LIG
832ATOM 1397 C13 LIG 1 59.097 41.332 49.698 1.00 0.00 LIG
833ATOM 1398 C14 LIG 1 59.049 39.931 47.713 1.00 0.00 LIG
834ATOM 1399 C15 LIG 1 59.604 40.975 48.450 1.00 0.00 LIG
835ATOM 1400 O1 LIG 1 56.547 37.371 50.039 1.00 0.00 LIG
836ATOM 1401 O2 LIG 1 55.187 32.951 51.215 1.00 0.00 LIG
837ATOM 1402 O3 LIG 1 52.334 36.553 52.447 1.00 0.00 LIG
838ATOM 1403 O4 LIG 1 53.209 39.033 51.749 1.00 0.00 LIG
839ATOM 1404 O5 LIG 1 60.684 41.655 47.932 1.00 0.00 LIG
840ATOM 1405 H1 LIG 1 55.113 40.433 50.612 1.00 0.00 LIG
841ATOM 1406 H2 LIG 1 56.748 34.780 50.173 1.00 0.00 LIG
842ATOM 1407 H3 LIG 1 53.075 34.080 52.316 1.00 0.00 LIG
843ATOM 1408 H4 LIG 1 54.457 32.543 51.711 1.00 0.00 LIG
844ATOM 1409 H5 LIG 1 52.327 37.524 52.341 1.00 0.00 LIG
845ATOM 1410 H6 LIG 1 57.621 40.902 51.190 1.00 0.00 LIG
846ATOM 1411 H7 LIG 1 57.542 38.406 47.667 1.00 0.00 LIG
847ATOM 1412 H8 LIG 1 59.540 42.141 50.266 1.00 0.00 LIG
848ATOM 1413 H9 LIG 1 59.458 39.662 46.746 1.00 0.00 LIG
849ATOM 1414 H10 LIG 1 60.988 42.258 48.640 1.00 0.00 LIG
850TER
851REMARK Energy: 23.0517
852REMARK SimpleFitness: 23.0517
853REMARK FullFitness: -310.2281
854REMARK InterFull: -24.7175
855REMARK IntraFull: 15.0274
856REMARK solvFull: -401.327
857REMARK surfFull: 100.789
858REMARK extraFull: 0.0
859REMARK deltaGcompsolvpol: -401.327
860REMARK deltaGcompsolvnonpol: 100.789
861REMARK deltaGprotsolvpol: -399.086
862REMARK deltaGprotsolvnonpol: 100.807
863REMARK deltaGligsolvpol: -10.9299
864REMARK deltaGligsolvnonpol: 6.30201
865REMARK deltaGvdw: -24.7175
866REMARK deltaGelec: 0.0
867REMARK deltaG: -6.3943872
868REMARK Cluster: 3
869REMARK ClusterRank: 1
870ATOM 1385 C1 LIG 1 54.198 38.522 51.244 1.00 0.00 LIG
871ATOM 1386 C2 LIG 1 55.250 39.358 50.605 1.00 0.00 LIG
872ATOM 1387 C3 LIG 1 55.596 36.544 50.656 1.00 0.00 LIG
873ATOM 1388 C4 LIG 1 54.419 37.047 51.262 1.00 0.00 LIG
874ATOM 1389 C5 LIG 1 55.852 35.170 50.645 1.00 0.00 LIG
875ATOM 1390 C6 LIG 1 53.514 36.143 51.858 1.00 0.00 LIG
876ATOM 1391 C7 LIG 1 54.940 34.304 51.247 1.00 0.00 LIG
877ATOM 1392 C8 LIG 1 53.776 34.771 51.860 1.00 0.00 LIG
878ATOM 1393 C9 LIG 1 56.339 38.761 50.079 1.00 0.00 LIG
879ATOM 1394 C10 LIG 1 57.427 39.564 49.496 1.00 0.00 LIG
880ATOM 1395 C11 LIG 1 58.006 40.628 50.215 1.00 0.00 LIG
881ATOM 1396 C12 LIG 1 57.965 39.224 48.240 1.00 0.00 LIG
882ATOM 1397 C13 LIG 1 59.097 41.332 49.698 1.00 0.00 LIG
883ATOM 1398 C14 LIG 1 59.049 39.931 47.713 1.00 0.00 LIG
884ATOM 1399 C15 LIG 1 59.604 40.975 48.450 1.00 0.00 LIG
885ATOM 1400 O1 LIG 1 56.547 37.371 50.039 1.00 0.00 LIG
886ATOM 1401 O2 LIG 1 55.187 32.951 51.215 1.00 0.00 LIG
887ATOM 1402 O3 LIG 1 52.334 36.553 52.447 1.00 0.00 LIG
888ATOM 1403 O4 LIG 1 53.209 39.033 51.749 1.00 0.00 LIG
889ATOM 1404 O5 LIG 1 60.684 41.655 47.932 1.00 0.00 LIG
890ATOM 1405 H1 LIG 1 55.113 40.433 50.612 1.00 0.00 LIG
891ATOM 1406 H2 LIG 1 56.748 34.780 50.173 1.00 0.00 LIG
892ATOM 1407 H3 LIG 1 53.075 34.080 52.316 1.00 0.00 LIG
893ATOM 1408 H4 LIG 1 54.457 32.543 51.711 1.00 0.00 LIG
894ATOM 1409 H5 LIG 1 52.327 37.524 52.341 1.00 0.00 LIG
895ATOM 1410 H6 LIG 1 57.621 40.902 51.190 1.00 0.00 LIG
896ATOM 1411 H7 LIG 1 57.542 38.406 47.667 1.00 0.00 LIG
897ATOM 1412 H8 LIG 1 59.540 42.141 50.266 1.00 0.00 LIG
898ATOM 1413 H9 LIG 1 59.458 39.662 46.746 1.00 0.00 LIG
899ATOM 1414 H10 LIG 1 60.988 42.258 48.640 1.00 0.00 LIG
900TER
901REMARK Energy: 23.0517
902REMARK SimpleFitness: 23.0517
903REMARK FullFitness: -310.2281
904REMARK InterFull: -24.7175
905REMARK IntraFull: 15.0274
906REMARK solvFull: -401.327
907REMARK surfFull: 100.789
908REMARK extraFull: 0.0
909REMARK deltaGcompsolvpol: -401.327
910REMARK deltaGcompsolvnonpol: 100.789
911REMARK deltaGprotsolvpol: -399.086
912REMARK deltaGprotsolvnonpol: 100.807
913REMARK deltaGligsolvpol: -10.9299
914REMARK deltaGligsolvnonpol: 6.30201
915REMARK deltaGvdw: -24.7175
916REMARK deltaGelec: 0.0
917REMARK deltaG: -6.3943872
918REMARK Cluster: 3
919REMARK ClusterRank: 2
920ATOM 1385 C1 LIG 1 54.198 38.522 51.244 1.00 0.00 LIG
921ATOM 1386 C2 LIG 1 55.250 39.358 50.605 1.00 0.00 LIG
922ATOM 1387 C3 LIG 1 55.596 36.544 50.656 1.00 0.00 LIG
923ATOM 1388 C4 LIG 1 54.419 37.047 51.262 1.00 0.00 LIG
924ATOM 1389 C5 LIG 1 55.852 35.170 50.645 1.00 0.00 LIG
925ATOM 1390 C6 LIG 1 53.514 36.143 51.858 1.00 0.00 LIG
926ATOM 1391 C7 LIG 1 54.940 34.304 51.247 1.00 0.00 LIG
927ATOM 1392 C8 LIG 1 53.776 34.771 51.860 1.00 0.00 LIG
928ATOM 1393 C9 LIG 1 56.339 38.761 50.079 1.00 0.00 LIG
929ATOM 1394 C10 LIG 1 57.427 39.564 49.496 1.00 0.00 LIG
930ATOM 1395 C11 LIG 1 58.006 40.628 50.215 1.00 0.00 LIG
931ATOM 1396 C12 LIG 1 57.965 39.224 48.240 1.00 0.00 LIG
932ATOM 1397 C13 LIG 1 59.097 41.332 49.698 1.00 0.00 LIG
933ATOM 1398 C14 LIG 1 59.049 39.931 47.713 1.00 0.00 LIG
934ATOM 1399 C15 LIG 1 59.604 40.975 48.450 1.00 0.00 LIG
935ATOM 1400 O1 LIG 1 56.547 37.371 50.039 1.00 0.00 LIG
936ATOM 1401 O2 LIG 1 55.187 32.951 51.215 1.00 0.00 LIG
937ATOM 1402 O3 LIG 1 52.334 36.553 52.447 1.00 0.00 LIG
938ATOM 1403 O4 LIG 1 53.209 39.033 51.749 1.00 0.00 LIG
939ATOM 1404 O5 LIG 1 60.684 41.655 47.932 1.00 0.00 LIG
940ATOM 1405 H1 LIG 1 55.113 40.433 50.612 1.00 0.00 LIG
941ATOM 1406 H2 LIG 1 56.748 34.780 50.173 1.00 0.00 LIG
942ATOM 1407 H3 LIG 1 53.075 34.080 52.316 1.00 0.00 LIG
943ATOM 1408 H4 LIG 1 54.457 32.543 51.711 1.00 0.00 LIG
944ATOM 1409 H5 LIG 1 52.327 37.524 52.341 1.00 0.00 LIG
945ATOM 1410 H6 LIG 1 57.621 40.902 51.190 1.00 0.00 LIG
946ATOM 1411 H7 LIG 1 57.542 38.406 47.667 1.00 0.00 LIG
947ATOM 1412 H8 LIG 1 59.540 42.141 50.266 1.00 0.00 LIG
948ATOM 1413 H9 LIG 1 59.458 39.662 46.746 1.00 0.00 LIG
949ATOM 1414 H10 LIG 1 60.988 42.258 48.640 1.00 0.00 LIG
950TER
951REMARK Energy: 23.1058
952REMARK SimpleFitness: 23.1058
953REMARK FullFitness: -310.026
954REMARK InterFull: -24.5359
955REMARK IntraFull: 14.9849
956REMARK solvFull: -401.244
957REMARK surfFull: 100.769
958REMARK extraFull: 0.0
959REMARK deltaGcompsolvpol: -401.244
960REMARK deltaGcompsolvnonpol: 100.769
961REMARK deltaGprotsolvpol: -399.086
962REMARK deltaGprotsolvnonpol: 100.807
963REMARK deltaGligsolvpol: -10.9288
964REMARK deltaGligsolvnonpol: 6.29313
965REMARK deltaGvdw: -24.5359
966REMARK deltaGelec: 0.0
967REMARK deltaG: -6.3732476
968REMARK Cluster: 3
969REMARK ClusterRank: 3
970ATOM 1385 C1 LIG 1 54.166 38.652 51.284 1.00 0.00 LIG
971ATOM 1386 C2 LIG 1 55.244 39.452 50.640 1.00 0.00 LIG
972ATOM 1387 C3 LIG 1 55.493 36.627 50.695 1.00 0.00 LIG
973ATOM 1388 C4 LIG 1 54.334 37.170 51.297 1.00 0.00 LIG
974ATOM 1389 C5 LIG 1 55.711 35.247 50.698 1.00 0.00 LIG
975ATOM 1390 C6 LIG 1 53.400 36.298 51.898 1.00 0.00 LIG
976ATOM 1391 C7 LIG 1 54.774 34.413 51.308 1.00 0.00 LIG
977ATOM 1392 C8 LIG 1 53.622 34.919 51.912 1.00 0.00 LIG
978ATOM 1393 C9 LIG 1 56.312 38.817 50.113 1.00 0.00 LIG
979ATOM 1394 C10 LIG 1 57.427 39.581 49.526 1.00 0.00 LIG
980ATOM 1395 C11 LIG 1 58.013 40.657 50.221 1.00 0.00 LIG
981ATOM 1396 C12 LIG 1 57.983 39.192 48.293 1.00 0.00 LIG
982ATOM 1397 C13 LIG 1 59.122 41.327 49.700 1.00 0.00 LIG
983ATOM 1398 C14 LIG 1 59.086 39.864 47.762 1.00 0.00 LIG
984ATOM 1399 C15 LIG 1 59.645 40.923 48.473 1.00 0.00 LIG
985ATOM 1400 O1 LIG 1 56.470 37.421 50.072 1.00 0.00 LIG
986ATOM 1401 O2 LIG 1 54.982 33.053 51.291 1.00 0.00 LIG
987ATOM 1402 O3 LIG 1 52.233 36.749 52.484 1.00 0.00 LIG
988ATOM 1403 O4 LIG 1 53.203 39.197 51.801 1.00 0.00 LIG
989ATOM 1404 O5 LIG 1 60.746 41.567 47.955 1.00 0.00 LIG
990ATOM 1405 H1 LIG 1 55.143 40.530 50.650 1.00 0.00 LIG
991ATOM 1406 H2 LIG 1 56.596 34.828 50.233 1.00 0.00 LIG
992ATOM 1407 H3 LIG 1 52.901 34.254 52.374 1.00 0.00 LIG
993ATOM 1408 H4 LIG 1 54.238 32.672 51.788 1.00 0.00 LIG
994ATOM 1409 H5 LIG 1 52.260 37.720 52.378 1.00 0.00 LIG
995ATOM 1410 H6 LIG 1 57.617 40.968 51.181 1.00 0.00 LIG
996ATOM 1411 H7 LIG 1 57.559 38.360 47.740 1.00 0.00 LIG
997ATOM 1412 H8 LIG 1 59.568 42.148 50.248 1.00 0.00 LIG
998ATOM 1413 H9 LIG 1 59.509 39.557 46.812 1.00 0.00 LIG
999ATOM 1414 H10 LIG 1 61.048 42.189 48.648 1.00 0.00 LIG
1000TER
1001REMARK Energy: 23.1058
1002REMARK SimpleFitness: 23.1058
1003REMARK FullFitness: -310.026
1004REMARK InterFull: -24.5359
1005REMARK IntraFull: 14.9849
1006REMARK solvFull: -401.244
1007REMARK surfFull: 100.769
1008REMARK extraFull: 0.0
1009REMARK deltaGcompsolvpol: -401.244
1010REMARK deltaGcompsolvnonpol: 100.769
1011REMARK deltaGprotsolvpol: -399.086
1012REMARK deltaGprotsolvnonpol: 100.807
1013REMARK deltaGligsolvpol: -10.9288
1014REMARK deltaGligsolvnonpol: 6.29313
1015REMARK deltaGvdw: -24.5359
1016REMARK deltaGelec: 0.0
1017REMARK deltaG: -6.3732476
1018REMARK Cluster: 3
1019REMARK ClusterRank: 4
1020ATOM 1385 C1 LIG 1 54.166 38.652 51.284 1.00 0.00 LIG
1021ATOM 1386 C2 LIG 1 55.244 39.452 50.640 1.00 0.00 LIG
1022ATOM 1387 C3 LIG 1 55.493 36.627 50.695 1.00 0.00 LIG
1023ATOM 1388 C4 LIG 1 54.334 37.170 51.297 1.00 0.00 LIG
1024ATOM 1389 C5 LIG 1 55.711 35.247 50.698 1.00 0.00 LIG
1025ATOM 1390 C6 LIG 1 53.400 36.298 51.898 1.00 0.00 LIG
1026ATOM 1391 C7 LIG 1 54.774 34.413 51.308 1.00 0.00 LIG
1027ATOM 1392 C8 LIG 1 53.622 34.919 51.912 1.00 0.00 LIG
1028ATOM 1393 C9 LIG 1 56.312 38.817 50.113 1.00 0.00 LIG
1029ATOM 1394 C10 LIG 1 57.427 39.581 49.526 1.00 0.00 LIG
1030ATOM 1395 C11 LIG 1 58.013 40.657 50.221 1.00 0.00 LIG
1031ATOM 1396 C12 LIG 1 57.983 39.192 48.293 1.00 0.00 LIG
1032ATOM 1397 C13 LIG 1 59.122 41.327 49.700 1.00 0.00 LIG
1033ATOM 1398 C14 LIG 1 59.086 39.864 47.762 1.00 0.00 LIG
1034ATOM 1399 C15 LIG 1 59.645 40.923 48.473 1.00 0.00 LIG
1035ATOM 1400 O1 LIG 1 56.470 37.421 50.072 1.00 0.00 LIG
1036ATOM 1401 O2 LIG 1 54.982 33.053 51.291 1.00 0.00 LIG
1037ATOM 1402 O3 LIG 1 52.233 36.749 52.484 1.00 0.00 LIG
1038ATOM 1403 O4 LIG 1 53.203 39.197 51.801 1.00 0.00 LIG
1039ATOM 1404 O5 LIG 1 60.746 41.567 47.955 1.00 0.00 LIG
1040ATOM 1405 H1 LIG 1 55.143 40.530 50.650 1.00 0.00 LIG
1041ATOM 1406 H2 LIG 1 56.596 34.828 50.233 1.00 0.00 LIG
1042ATOM 1407 H3 LIG 1 52.901 34.254 52.374 1.00 0.00 LIG
1043ATOM 1408 H4 LIG 1 54.238 32.672 51.788 1.00 0.00 LIG
1044ATOM 1409 H5 LIG 1 52.260 37.720 52.378 1.00 0.00 LIG
1045ATOM 1410 H6 LIG 1 57.617 40.968 51.181 1.00 0.00 LIG
1046ATOM 1411 H7 LIG 1 57.559 38.360 47.740 1.00 0.00 LIG
1047ATOM 1412 H8 LIG 1 59.568 42.148 50.248 1.00 0.00 LIG
1048ATOM 1413 H9 LIG 1 59.509 39.557 46.812 1.00 0.00 LIG
1049ATOM 1414 H10 LIG 1 61.048 42.189 48.648 1.00 0.00 LIG
1050TER
1051REMARK Energy: 23.1058
1052REMARK SimpleFitness: 23.1058
1053REMARK FullFitness: -310.026
1054REMARK InterFull: -24.5359
1055REMARK IntraFull: 14.9849
1056REMARK solvFull: -401.244
1057REMARK surfFull: 100.769
1058REMARK extraFull: 0.0
1059REMARK deltaGcompsolvpol: -401.244
1060REMARK deltaGcompsolvnonpol: 100.769
1061REMARK deltaGprotsolvpol: -399.086
1062REMARK deltaGprotsolvnonpol: 100.807
1063REMARK deltaGligsolvpol: -10.9288
1064REMARK deltaGligsolvnonpol: 6.29313
1065REMARK deltaGvdw: -24.5359
1066REMARK deltaGelec: 0.0
1067REMARK deltaG: -6.3732476
1068REMARK Cluster: 3
1069REMARK ClusterRank: 5
1070ATOM 1385 C1 LIG 1 54.166 38.652 51.284 1.00 0.00 LIG
1071ATOM 1386 C2 LIG 1 55.244 39.452 50.640 1.00 0.00 LIG
1072ATOM 1387 C3 LIG 1 55.493 36.627 50.695 1.00 0.00 LIG
1073ATOM 1388 C4 LIG 1 54.334 37.170 51.297 1.00 0.00 LIG
1074ATOM 1389 C5 LIG 1 55.711 35.247 50.698 1.00 0.00 LIG
1075ATOM 1390 C6 LIG 1 53.400 36.298 51.898 1.00 0.00 LIG
1076ATOM 1391 C7 LIG 1 54.774 34.413 51.308 1.00 0.00 LIG
1077ATOM 1392 C8 LIG 1 53.622 34.919 51.912 1.00 0.00 LIG
1078ATOM 1393 C9 LIG 1 56.312 38.817 50.113 1.00 0.00 LIG
1079ATOM 1394 C10 LIG 1 57.427 39.581 49.526 1.00 0.00 LIG
1080ATOM 1395 C11 LIG 1 58.013 40.657 50.221 1.00 0.00 LIG
1081ATOM 1396 C12 LIG 1 57.983 39.192 48.293 1.00 0.00 LIG
1082ATOM 1397 C13 LIG 1 59.122 41.327 49.700 1.00 0.00 LIG
1083ATOM 1398 C14 LIG 1 59.086 39.864 47.762 1.00 0.00 LIG
1084ATOM 1399 C15 LIG 1 59.645 40.923 48.473 1.00 0.00 LIG
1085ATOM 1400 O1 LIG 1 56.470 37.421 50.072 1.00 0.00 LIG
1086ATOM 1401 O2 LIG 1 54.982 33.053 51.291 1.00 0.00 LIG
1087ATOM 1402 O3 LIG 1 52.233 36.749 52.484 1.00 0.00 LIG
1088ATOM 1403 O4 LIG 1 53.203 39.197 51.801 1.00 0.00 LIG
1089ATOM 1404 O5 LIG 1 60.746 41.567 47.955 1.00 0.00 LIG
1090ATOM 1405 H1 LIG 1 55.143 40.530 50.650 1.00 0.00 LIG
1091ATOM 1406 H2 LIG 1 56.596 34.828 50.233 1.00 0.00 LIG
1092ATOM 1407 H3 LIG 1 52.901 34.254 52.374 1.00 0.00 LIG
1093ATOM 1408 H4 LIG 1 54.238 32.672 51.788 1.00 0.00 LIG
1094ATOM 1409 H5 LIG 1 52.260 37.720 52.378 1.00 0.00 LIG
1095ATOM 1410 H6 LIG 1 57.617 40.968 51.181 1.00 0.00 LIG
1096ATOM 1411 H7 LIG 1 57.559 38.360 47.740 1.00 0.00 LIG
1097ATOM 1412 H8 LIG 1 59.568 42.148 50.248 1.00 0.00 LIG
1098ATOM 1413 H9 LIG 1 59.509 39.557 46.812 1.00 0.00 LIG
1099ATOM 1414 H10 LIG 1 61.048 42.189 48.648 1.00 0.00 LIG
1100TER
1101REMARK Energy: 23.6067
1102REMARK SimpleFitness: 23.6067
1103REMARK FullFitness: -309.466
1104REMARK InterFull: -24.3174
1105REMARK IntraFull: 15.2024
1106REMARK solvFull: -401.14
1107REMARK surfFull: 100.789
1108REMARK extraFull: 0.0
1109REMARK deltaGcompsolvpol: -401.14
1110REMARK deltaGcompsolvnonpol: 100.789
1111REMARK deltaGprotsolvpol: -399.086
1112REMARK deltaGprotsolvnonpol: 100.807
1113REMARK deltaGligsolvpol: -10.9299
1114REMARK deltaGligsolvnonpol: 6.28275
1115REMARK deltaGvdw: -24.3174
1116REMARK deltaGelec: 0.0
1117REMARK deltaG: -6.3432727
1118REMARK Cluster: 3
1119REMARK ClusterRank: 6
1120ATOM 1385 C1 LIG 1 54.204 38.816 51.166 1.00 0.00 LIG
1121ATOM 1386 C2 LIG 1 55.277 39.536 50.432 1.00 0.00 LIG
1122ATOM 1387 C3 LIG 1 55.448 36.719 50.648 1.00 0.00 LIG
1123ATOM 1388 C4 LIG 1 54.325 37.332 51.255 1.00 0.00 LIG
1124ATOM 1389 C5 LIG 1 55.604 35.329 50.702 1.00 0.00 LIG
1125ATOM 1390 C6 LIG 1 53.373 36.526 51.917 1.00 0.00 LIG
1126ATOM 1391 C7 LIG 1 54.645 34.562 51.366 1.00 0.00 LIG
1127ATOM 1392 C8 LIG 1 53.531 35.139 51.978 1.00 0.00 LIG
1128ATOM 1393 C9 LIG 1 56.332 38.850 49.945 1.00 0.00 LIG
1129ATOM 1394 C10 LIG 1 57.501 39.563 49.394 1.00 0.00 LIG
1130ATOM 1395 C11 LIG 1 58.042 40.687 50.059 1.00 0.00 LIG
1131ATOM 1396 C12 LIG 1 58.159 39.074 48.244 1.00 0.00 LIG
1132ATOM 1397 C13 LIG 1 59.216 41.286 49.606 1.00 0.00 LIG
1133ATOM 1398 C14 LIG 1 59.331 39.678 47.782 1.00 0.00 LIG
1134ATOM 1399 C15 LIG 1 59.853 40.771 48.475 1.00 0.00 LIG
1135ATOM 1400 O1 LIG 1 56.442 37.448 49.972 1.00 0.00 LIG
1136ATOM 1401 O2 LIG 1 54.794 33.195 51.402 1.00 0.00 LIG
1137ATOM 1402 O3 LIG 1 52.250 37.055 52.524 1.00 0.00 LIG
1138ATOM 1403 O4 LIG 1 53.281 39.425 51.688 1.00 0.00 LIG
1139ATOM 1404 O5 LIG 1 61.026 41.338 48.034 1.00 0.00 LIG
1140ATOM 1405 H1 LIG 1 55.216 40.614 50.386 1.00 0.00 LIG
1141ATOM 1406 H2 LIG 1 56.459 34.851 50.234 1.00 0.00 LIG
1142ATOM 1407 H3 LIG 1 52.791 34.525 52.485 1.00 0.00 LIG
1143ATOM 1408 H4 LIG 1 54.055 32.873 51.945 1.00 0.00 LIG
1144ATOM 1409 H5 LIG 1 52.323 38.020 52.387 1.00 0.00 LIG
1145ATOM 1410 H6 LIG 1 57.562 41.087 50.949 1.00 0.00 LIG
1146ATOM 1411 H7 LIG 1 57.767 38.214 47.704 1.00 0.00 LIG
1147ATOM 1412 H8 LIG 1 59.628 42.134 50.145 1.00 0.00 LIG
1148ATOM 1413 H9 LIG 1 59.841 39.291 46.904 1.00 0.00 LIG
1149ATOM 1414 H10 LIG 1 61.268 42.012 48.702 1.00 0.00 LIG
1150TER
1151REMARK Energy: 23.6067
1152REMARK SimpleFitness: 23.6067
1153REMARK FullFitness: -309.466
1154REMARK InterFull: -24.3174
1155REMARK IntraFull: 15.2024
1156REMARK solvFull: -401.14
1157REMARK surfFull: 100.789
1158REMARK extraFull: 0.0
1159REMARK deltaGcompsolvpol: -401.14
1160REMARK deltaGcompsolvnonpol: 100.789
1161REMARK deltaGprotsolvpol: -399.086
1162REMARK deltaGprotsolvnonpol: 100.807
1163REMARK deltaGligsolvpol: -10.9299
1164REMARK deltaGligsolvnonpol: 6.28275
1165REMARK deltaGvdw: -24.3174
1166REMARK deltaGelec: 0.0
1167REMARK deltaG: -6.3432727
1168REMARK Cluster: 3
1169REMARK ClusterRank: 7
1170ATOM 1385 C1 LIG 1 54.204 38.816 51.166 1.00 0.00 LIG
1171ATOM 1386 C2 LIG 1 55.277 39.536 50.432 1.00 0.00 LIG
1172ATOM 1387 C3 LIG 1 55.448 36.719 50.648 1.00 0.00 LIG
1173ATOM 1388 C4 LIG 1 54.325 37.332 51.255 1.00 0.00 LIG
1174ATOM 1389 C5 LIG 1 55.604 35.329 50.702 1.00 0.00 LIG
1175ATOM 1390 C6 LIG 1 53.373 36.526 51.917 1.00 0.00 LIG
1176ATOM 1391 C7 LIG 1 54.645 34.562 51.366 1.00 0.00 LIG
1177ATOM 1392 C8 LIG 1 53.531 35.139 51.978 1.00 0.00 LIG
1178ATOM 1393 C9 LIG 1 56.332 38.850 49.945 1.00 0.00 LIG
1179ATOM 1394 C10 LIG 1 57.501 39.563 49.394 1.00 0.00 LIG
1180ATOM 1395 C11 LIG 1 58.042 40.687 50.059 1.00 0.00 LIG
1181ATOM 1396 C12 LIG 1 58.159 39.074 48.244 1.00 0.00 LIG
1182ATOM 1397 C13 LIG 1 59.216 41.286 49.606 1.00 0.00 LIG
1183ATOM 1398 C14 LIG 1 59.331 39.678 47.782 1.00 0.00 LIG
1184ATOM 1399 C15 LIG 1 59.853 40.771 48.475 1.00 0.00 LIG
1185ATOM 1400 O1 LIG 1 56.442 37.448 49.972 1.00 0.00 LIG
1186ATOM 1401 O2 LIG 1 54.794 33.195 51.402 1.00 0.00 LIG
1187ATOM 1402 O3 LIG 1 52.250 37.055 52.524 1.00 0.00 LIG
1188ATOM 1403 O4 LIG 1 53.281 39.425 51.688 1.00 0.00 LIG
1189ATOM 1404 O5 LIG 1 61.026 41.338 48.034 1.00 0.00 LIG
1190ATOM 1405 H1 LIG 1 55.216 40.614 50.386 1.00 0.00 LIG
1191ATOM 1406 H2 LIG 1 56.459 34.851 50.234 1.00 0.00 LIG
1192ATOM 1407 H3 LIG 1 52.791 34.525 52.485 1.00 0.00 LIG
1193ATOM 1408 H4 LIG 1 54.055 32.873 51.945 1.00 0.00 LIG
1194ATOM 1409 H5 LIG 1 52.323 38.020 52.387 1.00 0.00 LIG
1195ATOM 1410 H6 LIG 1 57.562 41.087 50.949 1.00 0.00 LIG
1196ATOM 1411 H7 LIG 1 57.767 38.214 47.704 1.00 0.00 LIG
1197ATOM 1412 H8 LIG 1 59.628 42.134 50.145 1.00 0.00 LIG
1198ATOM 1413 H9 LIG 1 59.841 39.291 46.904 1.00 0.00 LIG
1199ATOM 1414 H10 LIG 1 61.268 42.012 48.702 1.00 0.00 LIG
1200TER
1201REMARK Energy: 20.8965
1202REMARK SimpleFitness: 20.8965
1203REMARK FullFitness: -310.093
1204REMARK InterFull: -23.807
1205REMARK IntraFull: 16.0335
1206REMARK solvFull: -401.409
1207REMARK surfFull: 99.0895
1208REMARK extraFull: 0.0
1209REMARK deltaGcompsolvpol: -401.409
1210REMARK deltaGcompsolvnonpol: 99.0895
1211REMARK deltaGprotsolvpol: -399.086
1212REMARK deltaGprotsolvnonpol: 100.807
1213REMARK deltaGligsolvpol: -10.8976
1214REMARK deltaGligsolvnonpol: 6.35822
1215REMARK deltaGvdw: -23.807
1216REMARK deltaGelec: 0.0
1217REMARK deltaG: -6.4813395
1218REMARK Cluster: 4
1219REMARK ClusterRank: 0
1220ATOM 1385 C1 LIG 1 53.901 44.114 53.944 1.00 0.00 LIG
1221ATOM 1386 C2 LIG 1 53.299 45.198 53.124 1.00 0.00 LIG
1222ATOM 1387 C3 LIG 1 53.757 42.679 51.910 1.00 0.00 LIG
1223ATOM 1388 C4 LIG 1 54.073 42.785 53.286 1.00 0.00 LIG
1224ATOM 1389 C5 LIG 1 53.983 41.484 51.223 1.00 0.00 LIG
1225ATOM 1390 C6 LIG 1 54.590 41.657 53.959 1.00 0.00 LIG
1226ATOM 1391 C7 LIG 1 54.507 40.392 51.913 1.00 0.00 LIG
1227ATOM 1392 C8 LIG 1 54.810 40.459 53.275 1.00 0.00 LIG
1228ATOM 1393 C9 LIG 1 52.962 44.948 51.843 1.00 0.00 LIG
1229ATOM 1394 C10 LIG 1 52.057 45.868 51.146 1.00 0.00 LIG
1230ATOM 1395 C11 LIG 1 52.413 47.209 50.908 1.00 0.00 LIG
1231ATOM 1396 C12 LIG 1 50.749 45.445 50.849 1.00 0.00 LIG
1232ATOM 1397 C13 LIG 1 51.471 48.114 50.407 1.00 0.00 LIG
1233ATOM 1398 C14 LIG 1 49.806 46.343 50.348 1.00 0.00 LIG
1234ATOM 1399 C15 LIG 1 50.178 47.666 50.134 1.00 0.00 LIG
1235ATOM 1400 O1 LIG 1 53.175 43.728 51.181 1.00 0.00 LIG
1236ATOM 1401 O2 LIG 1 54.717 39.214 51.233 1.00 0.00 LIG
1237ATOM 1402 O3 LIG 1 54.886 41.674 55.308 1.00 0.00 LIG
1238ATOM 1403 O4 LIG 1 54.226 44.311 55.106 1.00 0.00 LIG
1239ATOM 1404 O5 LIG 1 49.245 48.531 49.615 1.00 0.00 LIG
1240ATOM 1405 H1 LIG 1 53.117 46.150 53.607 1.00 0.00 LIG
1241ATOM 1406 H2 LIG 1 53.745 41.400 50.168 1.00 0.00 LIG
1242ATOM 1407 H3 LIG 1 55.207 39.595 53.797 1.00 0.00 LIG
1243ATOM 1408 H4 LIG 1 55.078 38.595 51.890 1.00 0.00 LIG
1244ATOM 1409 H5 LIG 1 54.684 42.584 55.598 1.00 0.00 LIG
1245ATOM 1410 H6 LIG 1 53.418 47.555 51.120 1.00 0.00 LIG
1246ATOM 1411 H7 LIG 1 50.452 44.416 51.025 1.00 0.00 LIG
1247ATOM 1412 H8 LIG 1 51.754 49.145 50.228 1.00 0.00 LIG
1248ATOM 1413 H9 LIG 1 48.798 46.011 50.125 1.00 0.00 LIG
1249ATOM 1414 H10 LIG 1 49.681 49.400 49.600 1.00 0.00 LIG
1250TER
1251REMARK Energy: 20.8965
1252REMARK SimpleFitness: 20.8965
1253REMARK FullFitness: -310.093
1254REMARK InterFull: -23.807
1255REMARK IntraFull: 16.0335
1256REMARK solvFull: -401.409
1257REMARK surfFull: 99.0895
1258REMARK extraFull: 0.0
1259REMARK deltaGcompsolvpol: -401.409
1260REMARK deltaGcompsolvnonpol: 99.0895
1261REMARK deltaGprotsolvpol: -399.086
1262REMARK deltaGprotsolvnonpol: 100.807
1263REMARK deltaGligsolvpol: -10.8976
1264REMARK deltaGligsolvnonpol: 6.35822
1265REMARK deltaGvdw: -23.807
1266REMARK deltaGelec: 0.0
1267REMARK deltaG: -6.4813395
1268REMARK Cluster: 4
1269REMARK ClusterRank: 1
1270ATOM 1385 C1 LIG 1 53.901 44.114 53.944 1.00 0.00 LIG
1271ATOM 1386 C2 LIG 1 53.299 45.198 53.124 1.00 0.00 LIG
1272ATOM 1387 C3 LIG 1 53.757 42.679 51.910 1.00 0.00 LIG
1273ATOM 1388 C4 LIG 1 54.073 42.785 53.286 1.00 0.00 LIG
1274ATOM 1389 C5 LIG 1 53.983 41.484 51.223 1.00 0.00 LIG
1275ATOM 1390 C6 LIG 1 54.590 41.657 53.959 1.00 0.00 LIG
1276ATOM 1391 C7 LIG 1 54.507 40.392 51.913 1.00 0.00 LIG
1277ATOM 1392 C8 LIG 1 54.810 40.459 53.275 1.00 0.00 LIG
1278ATOM 1393 C9 LIG 1 52.962 44.948 51.843 1.00 0.00 LIG
1279ATOM 1394 C10 LIG 1 52.057 45.868 51.146 1.00 0.00 LIG
1280ATOM 1395 C11 LIG 1 52.413 47.209 50.908 1.00 0.00 LIG
1281ATOM 1396 C12 LIG 1 50.749 45.445 50.849 1.00 0.00 LIG
1282ATOM 1397 C13 LIG 1 51.471 48.114 50.407 1.00 0.00 LIG
1283ATOM 1398 C14 LIG 1 49.806 46.343 50.348 1.00 0.00 LIG
1284ATOM 1399 C15 LIG 1 50.178 47.666 50.134 1.00 0.00 LIG
1285ATOM 1400 O1 LIG 1 53.175 43.728 51.181 1.00 0.00 LIG
1286ATOM 1401 O2 LIG 1 54.717 39.214 51.233 1.00 0.00 LIG
1287ATOM 1402 O3 LIG 1 54.886 41.674 55.308 1.00 0.00 LIG
1288ATOM 1403 O4 LIG 1 54.226 44.311 55.106 1.00 0.00 LIG
1289ATOM 1404 O5 LIG 1 49.245 48.531 49.615 1.00 0.00 LIG
1290ATOM 1405 H1 LIG 1 53.117 46.150 53.607 1.00 0.00 LIG
1291ATOM 1406 H2 LIG 1 53.745 41.400 50.168 1.00 0.00 LIG
1292ATOM 1407 H3 LIG 1 55.207 39.595 53.797 1.00 0.00 LIG
1293ATOM 1408 H4 LIG 1 55.078 38.595 51.890 1.00 0.00 LIG
1294ATOM 1409 H5 LIG 1 54.684 42.584 55.598 1.00 0.00 LIG
1295ATOM 1410 H6 LIG 1 53.418 47.555 51.120 1.00 0.00 LIG
1296ATOM 1411 H7 LIG 1 50.452 44.416 51.025 1.00 0.00 LIG
1297ATOM 1412 H8 LIG 1 51.754 49.145 50.228 1.00 0.00 LIG
1298ATOM 1413 H9 LIG 1 48.798 46.011 50.125 1.00 0.00 LIG
1299ATOM 1414 H10 LIG 1 49.681 49.400 49.600 1.00 0.00 LIG
1300TER
1301REMARK Energy: 20.7895
1302REMARK SimpleFitness: 20.7895
1303REMARK FullFitness: -310.07202
1304REMARK InterFull: -23.8198
1305REMARK IntraFull: 16.116
1306REMARK solvFull: -401.424
1307REMARK surfFull: 99.0558
1308REMARK extraFull: 0.0
1309REMARK deltaGcompsolvpol: -401.424
1310REMARK deltaGcompsolvnonpol: 99.0558
1311REMARK deltaGprotsolvpol: -399.086
1312REMARK deltaGprotsolvnonpol: 100.807
1313REMARK deltaGligsolvpol: -10.9132
1314REMARK deltaGligsolvnonpol: 6.36363
1315REMARK deltaGvdw: -23.8198
1316REMARK deltaGelec: 0.0
1317REMARK deltaG: -6.486214
1318REMARK Cluster: 4
1319REMARK ClusterRank: 2
1320ATOM 1385 C1 LIG 1 53.888 44.005 53.796 1.00 0.00 LIG
1321ATOM 1386 C2 LIG 1 53.284 45.134 53.039 1.00 0.00 LIG
1322ATOM 1387 C3 LIG 1 53.761 42.693 51.681 1.00 0.00 LIG
1323ATOM 1388 C4 LIG 1 54.065 42.716 53.063 1.00 0.00 LIG
1324ATOM 1389 C5 LIG 1 54.029 41.555 50.917 1.00 0.00 LIG
1325ATOM 1390 C6 LIG 1 54.604 41.560 53.665 1.00 0.00 LIG
1326ATOM 1391 C7 LIG 1 54.577 40.434 51.538 1.00 0.00 LIG
1327ATOM 1392 C8 LIG 1 54.862 40.416 52.905 1.00 0.00 LIG
1328ATOM 1393 C9 LIG 1 52.929 44.947 51.752 1.00 0.00 LIG
1329ATOM 1394 C10 LIG 1 52.005 45.889 51.116 1.00 0.00 LIG
1330ATOM 1395 C11 LIG 1 52.363 47.231 50.895 1.00 0.00 LIG
1331ATOM 1396 C12 LIG 1 50.698 45.469 50.818 1.00 0.00 LIG
1332ATOM 1397 C13 LIG 1 51.424 48.140 50.397 1.00 0.00 LIG
1333ATOM 1398 C14 LIG 1 49.758 46.369 50.315 1.00 0.00 LIG
1334ATOM 1399 C15 LIG 1 50.132 47.692 50.110 1.00 0.00 LIG
1335ATOM 1400 O1 LIG 1 53.149 43.769 51.021 1.00 0.00 LIG
1336ATOM 1401 O2 LIG 1 54.823 39.311 50.782 1.00 0.00 LIG
1337ATOM 1402 O3 LIG 1 54.873 41.489 55.019 1.00 0.00 LIG
1338ATOM 1403 O4 LIG 1 54.214 44.135 54.967 1.00 0.00 LIG
1339ATOM 1404 O5 LIG 1 49.204 48.558 49.584 1.00 0.00 LIG
1340ATOM 1405 H1 LIG 1 53.097 46.056 53.576 1.00 0.00 LIG
1341ATOM 1406 H2 LIG 1 53.806 41.538 49.856 1.00 0.00 LIG
1342ATOM 1407 H3 LIG 1 55.274 39.529 53.373 1.00 0.00 LIG
1343ATOM 1408 H4 LIG 1 55.187 38.655 51.402 1.00 0.00 LIG
1344ATOM 1409 H5 LIG 1 54.654 42.376 55.365 1.00 0.00 LIG
1345ATOM 1410 H6 LIG 1 53.367 47.575 51.116 1.00 0.00 LIG
1346ATOM 1411 H7 LIG 1 50.401 44.438 50.982 1.00 0.00 LIG
1347ATOM 1412 H8 LIG 1 51.707 49.172 50.231 1.00 0.00 LIG
1348ATOM 1413 H9 LIG 1 48.752 46.038 50.083 1.00 0.00 LIG
1349ATOM 1414 H10 LIG 1 49.639 49.427 49.571 1.00 0.00 LIG
1350TER
1351REMARK Energy: 20.7895
1352REMARK SimpleFitness: 20.7895
1353REMARK FullFitness: -310.07202
1354REMARK InterFull: -23.8198
1355REMARK IntraFull: 16.116
1356REMARK solvFull: -401.424
1357REMARK surfFull: 99.0558
1358REMARK extraFull: 0.0
1359REMARK deltaGcompsolvpol: -401.424
1360REMARK deltaGcompsolvnonpol: 99.0558
1361REMARK deltaGprotsolvpol: -399.086
1362REMARK deltaGprotsolvnonpol: 100.807
1363REMARK deltaGligsolvpol: -10.9132
1364REMARK deltaGligsolvnonpol: 6.36363
1365REMARK deltaGvdw: -23.8198
1366REMARK deltaGelec: 0.0
1367REMARK deltaG: -6.486214
1368REMARK Cluster: 4
1369REMARK ClusterRank: 3
1370ATOM 1385 C1 LIG 1 53.888 44.005 53.796 1.00 0.00 LIG
1371ATOM 1386 C2 LIG 1 53.284 45.134 53.039 1.00 0.00 LIG
1372ATOM 1387 C3 LIG 1 53.761 42.693 51.681 1.00 0.00 LIG
1373ATOM 1388 C4 LIG 1 54.065 42.716 53.063 1.00 0.00 LIG
1374ATOM 1389 C5 LIG 1 54.029 41.555 50.917 1.00 0.00 LIG
1375ATOM 1390 C6 LIG 1 54.604 41.560 53.665 1.00 0.00 LIG
1376ATOM 1391 C7 LIG 1 54.577 40.434 51.538 1.00 0.00 LIG
1377ATOM 1392 C8 LIG 1 54.862 40.416 52.905 1.00 0.00 LIG
1378ATOM 1393 C9 LIG 1 52.929 44.947 51.752 1.00 0.00 LIG
1379ATOM 1394 C10 LIG 1 52.005 45.889 51.116 1.00 0.00 LIG
1380ATOM 1395 C11 LIG 1 52.363 47.231 50.895 1.00 0.00 LIG
1381ATOM 1396 C12 LIG 1 50.698 45.469 50.818 1.00 0.00 LIG
1382ATOM 1397 C13 LIG 1 51.424 48.140 50.397 1.00 0.00 LIG
1383ATOM 1398 C14 LIG 1 49.758 46.369 50.315 1.00 0.00 LIG
1384ATOM 1399 C15 LIG 1 50.132 47.692 50.110 1.00 0.00 LIG
1385ATOM 1400 O1 LIG 1 53.149 43.769 51.021 1.00 0.00 LIG
1386ATOM 1401 O2 LIG 1 54.823 39.311 50.782 1.00 0.00 LIG
1387ATOM 1402 O3 LIG 1 54.873 41.489 55.019 1.00 0.00 LIG
1388ATOM 1403 O4 LIG 1 54.214 44.135 54.967 1.00 0.00 LIG
1389ATOM 1404 O5 LIG 1 49.204 48.558 49.584 1.00 0.00 LIG
1390ATOM 1405 H1 LIG 1 53.097 46.056 53.576 1.00 0.00 LIG
1391ATOM 1406 H2 LIG 1 53.806 41.538 49.856 1.00 0.00 LIG
1392ATOM 1407 H3 LIG 1 55.274 39.529 53.373 1.00 0.00 LIG
1393ATOM 1408 H4 LIG 1 55.187 38.655 51.402 1.00 0.00 LIG
1394ATOM 1409 H5 LIG 1 54.654 42.376 55.365 1.00 0.00 LIG
1395ATOM 1410 H6 LIG 1 53.367 47.575 51.116 1.00 0.00 LIG
1396ATOM 1411 H7 LIG 1 50.401 44.438 50.982 1.00 0.00 LIG
1397ATOM 1412 H8 LIG 1 51.707 49.172 50.231 1.00 0.00 LIG
1398ATOM 1413 H9 LIG 1 48.752 46.038 50.083 1.00 0.00 LIG
1399ATOM 1414 H10 LIG 1 49.639 49.427 49.571 1.00 0.00 LIG
1400TER
1401REMARK Energy: 20.7895
1402REMARK SimpleFitness: 20.7895
1403REMARK FullFitness: -310.07202
1404REMARK InterFull: -23.8198
1405REMARK IntraFull: 16.116
1406REMARK solvFull: -401.424
1407REMARK surfFull: 99.0558
1408REMARK extraFull: 0.0
1409REMARK deltaGcompsolvpol: -401.424
1410REMARK deltaGcompsolvnonpol: 99.0558
1411REMARK deltaGprotsolvpol: -399.086
1412REMARK deltaGprotsolvnonpol: 100.807
1413REMARK deltaGligsolvpol: -10.9132
1414REMARK deltaGligsolvnonpol: 6.36363
1415REMARK deltaGvdw: -23.8198
1416REMARK deltaGelec: 0.0
1417REMARK deltaG: -6.486214
1418REMARK Cluster: 4
1419REMARK ClusterRank: 4
1420ATOM 1385 C1 LIG 1 53.888 44.005 53.796 1.00 0.00 LIG
1421ATOM 1386 C2 LIG 1 53.284 45.134 53.039 1.00 0.00 LIG
1422ATOM 1387 C3 LIG 1 53.761 42.693 51.681 1.00 0.00 LIG
1423ATOM 1388 C4 LIG 1 54.065 42.716 53.063 1.00 0.00 LIG
1424ATOM 1389 C5 LIG 1 54.029 41.555 50.917 1.00 0.00 LIG
1425ATOM 1390 C6 LIG 1 54.604 41.560 53.665 1.00 0.00 LIG
1426ATOM 1391 C7 LIG 1 54.577 40.434 51.538 1.00 0.00 LIG
1427ATOM 1392 C8 LIG 1 54.862 40.416 52.905 1.00 0.00 LIG
1428ATOM 1393 C9 LIG 1 52.929 44.947 51.752 1.00 0.00 LIG
1429ATOM 1394 C10 LIG 1 52.005 45.889 51.116 1.00 0.00 LIG
1430ATOM 1395 C11 LIG 1 52.363 47.231 50.895 1.00 0.00 LIG
1431ATOM 1396 C12 LIG 1 50.698 45.469 50.818 1.00 0.00 LIG
1432ATOM 1397 C13 LIG 1 51.424 48.140 50.397 1.00 0.00 LIG
1433ATOM 1398 C14 LIG 1 49.758 46.369 50.315 1.00 0.00 LIG
1434ATOM 1399 C15 LIG 1 50.132 47.692 50.110 1.00 0.00 LIG
1435ATOM 1400 O1 LIG 1 53.149 43.769 51.021 1.00 0.00 LIG
1436ATOM 1401 O2 LIG 1 54.823 39.311 50.782 1.00 0.00 LIG
1437ATOM 1402 O3 LIG 1 54.873 41.489 55.019 1.00 0.00 LIG
1438ATOM 1403 O4 LIG 1 54.214 44.135 54.967 1.00 0.00 LIG
1439ATOM 1404 O5 LIG 1 49.204 48.558 49.584 1.00 0.00 LIG
1440ATOM 1405 H1 LIG 1 53.097 46.056 53.576 1.00 0.00 LIG
1441ATOM 1406 H2 LIG 1 53.806 41.538 49.856 1.00 0.00 LIG
1442ATOM 1407 H3 LIG 1 55.274 39.529 53.373 1.00 0.00 LIG
1443ATOM 1408 H4 LIG 1 55.187 38.655 51.402 1.00 0.00 LIG
1444ATOM 1409 H5 LIG 1 54.654 42.376 55.365 1.00 0.00 LIG
1445ATOM 1410 H6 LIG 1 53.367 47.575 51.116 1.00 0.00 LIG
1446ATOM 1411 H7 LIG 1 50.401 44.438 50.982 1.00 0.00 LIG
1447ATOM 1412 H8 LIG 1 51.707 49.172 50.231 1.00 0.00 LIG
1448ATOM 1413 H9 LIG 1 48.752 46.038 50.083 1.00 0.00 LIG
1449ATOM 1414 H10 LIG 1 49.639 49.427 49.571 1.00 0.00 LIG
1450TER
1451REMARK Energy: 20.7895
1452REMARK SimpleFitness: 20.7895
1453REMARK FullFitness: -310.07202
1454REMARK InterFull: -23.8198
1455REMARK IntraFull: 16.116
1456REMARK solvFull: -401.424
1457REMARK surfFull: 99.0558
1458REMARK extraFull: 0.0
1459REMARK deltaGcompsolvpol: -401.424
1460REMARK deltaGcompsolvnonpol: 99.0558
1461REMARK deltaGprotsolvpol: -399.086
1462REMARK deltaGprotsolvnonpol: 100.807
1463REMARK deltaGligsolvpol: -10.9132
1464REMARK deltaGligsolvnonpol: 6.36363
1465REMARK deltaGvdw: -23.8198
1466REMARK deltaGelec: 0.0
1467REMARK deltaG: -6.486214
1468REMARK Cluster: 4
1469REMARK ClusterRank: 5
1470ATOM 1385 C1 LIG 1 53.888 44.005 53.796 1.00 0.00 LIG
1471ATOM 1386 C2 LIG 1 53.284 45.134 53.039 1.00 0.00 LIG
1472ATOM 1387 C3 LIG 1 53.761 42.693 51.681 1.00 0.00 LIG
1473ATOM 1388 C4 LIG 1 54.065 42.716 53.063 1.00 0.00 LIG
1474ATOM 1389 C5 LIG 1 54.029 41.555 50.917 1.00 0.00 LIG
1475ATOM 1390 C6 LIG 1 54.604 41.560 53.665 1.00 0.00 LIG
1476ATOM 1391 C7 LIG 1 54.577 40.434 51.538 1.00 0.00 LIG
1477ATOM 1392 C8 LIG 1 54.862 40.416 52.905 1.00 0.00 LIG
1478ATOM 1393 C9 LIG 1 52.929 44.947 51.752 1.00 0.00 LIG
1479ATOM 1394 C10 LIG 1 52.005 45.889 51.116 1.00 0.00 LIG
1480ATOM 1395 C11 LIG 1 52.363 47.231 50.895 1.00 0.00 LIG
1481ATOM 1396 C12 LIG 1 50.698 45.469 50.818 1.00 0.00 LIG
1482ATOM 1397 C13 LIG 1 51.424 48.140 50.397 1.00 0.00 LIG
1483ATOM 1398 C14 LIG 1 49.758 46.369 50.315 1.00 0.00 LIG
1484ATOM 1399 C15 LIG 1 50.132 47.692 50.110 1.00 0.00 LIG
1485ATOM 1400 O1 LIG 1 53.149 43.769 51.021 1.00 0.00 LIG
1486ATOM 1401 O2 LIG 1 54.823 39.311 50.782 1.00 0.00 LIG
1487ATOM 1402 O3 LIG 1 54.873 41.489 55.019 1.00 0.00 LIG
1488ATOM 1403 O4 LIG 1 54.214 44.135 54.967 1.00 0.00 LIG
1489ATOM 1404 O5 LIG 1 49.204 48.558 49.584 1.00 0.00 LIG
1490ATOM 1405 H1 LIG 1 53.097 46.056 53.576 1.00 0.00 LIG
1491ATOM 1406 H2 LIG 1 53.806 41.538 49.856 1.00 0.00 LIG
1492ATOM 1407 H3 LIG 1 55.274 39.529 53.373 1.00 0.00 LIG
1493ATOM 1408 H4 LIG 1 55.187 38.655 51.402 1.00 0.00 LIG
1494ATOM 1409 H5 LIG 1 54.654 42.376 55.365 1.00 0.00 LIG
1495ATOM 1410 H6 LIG 1 53.367 47.575 51.116 1.00 0.00 LIG
1496ATOM 1411 H7 LIG 1 50.401 44.438 50.982 1.00 0.00 LIG
1497ATOM 1412 H8 LIG 1 51.707 49.172 50.231 1.00 0.00 LIG
1498ATOM 1413 H9 LIG 1 48.752 46.038 50.083 1.00 0.00 LIG
1499ATOM 1414 H10 LIG 1 49.639 49.427 49.571 1.00 0.00 LIG
1500TER
1501REMARK Energy: 20.7817
1502REMARK SimpleFitness: 20.7817
1503REMARK FullFitness: -310.03198
1504REMARK InterFull: -23.8238
1505REMARK IntraFull: 16.1726
1506REMARK solvFull: -401.43
1507REMARK surfFull: 99.0492
1508REMARK extraFull: 0.0
1509REMARK deltaGcompsolvpol: -401.43
1510REMARK deltaGcompsolvnonpol: 99.0492
1511REMARK deltaGprotsolvpol: -399.086
1512REMARK deltaGprotsolvnonpol: 100.807
1513REMARK deltaGligsolvpol: -10.9194
1514REMARK deltaGligsolvnonpol: 6.36629
1515REMARK deltaGvdw: -23.8238
1516REMARK deltaGelec: 0.0
1517REMARK deltaG: -6.4874554
1518REMARK Cluster: 4
1519REMARK ClusterRank: 6
1520ATOM 1385 C1 LIG 1 53.882 43.958 53.738 1.00 0.00 LIG
1521ATOM 1386 C2 LIG 1 53.278 45.103 53.005 1.00 0.00 LIG
1522ATOM 1387 C3 LIG 1 53.762 42.693 51.595 1.00 0.00 LIG
1523ATOM 1388 C4 LIG 1 54.063 42.686 52.977 1.00 0.00 LIG
1524ATOM 1389 C5 LIG 1 54.047 41.577 50.803 1.00 0.00 LIG
1525ATOM 1390 C6 LIG 1 54.611 41.521 53.553 1.00 0.00 LIG
1526ATOM 1391 C7 LIG 1 54.605 40.447 51.399 1.00 0.00 LIG
1527ATOM 1392 C8 LIG 1 54.884 40.399 52.766 1.00 0.00 LIG
1528ATOM 1393 C9 LIG 1 52.917 44.939 51.716 1.00 0.00 LIG
1529ATOM 1394 C10 LIG 1 51.988 45.890 51.102 1.00 0.00 LIG
1530ATOM 1395 C11 LIG 1 52.347 47.232 50.885 1.00 0.00 LIG
1531ATOM 1396 C12 LIG 1 50.678 45.473 50.808 1.00 0.00 LIG
1532ATOM 1397 C13 LIG 1 51.408 48.143 50.391 1.00 0.00 LIG
1533ATOM 1398 C14 LIG 1 49.739 46.376 50.309 1.00 0.00 LIG
1534ATOM 1399 C15 LIG 1 50.115 47.699 50.105 1.00 0.00 LIG
1535ATOM 1400 O1 LIG 1 53.139 43.778 50.960 1.00 0.00 LIG
1536ATOM 1401 O2 LIG 1 54.866 39.346 50.616 1.00 0.00 LIG
1537ATOM 1402 O3 LIG 1 54.872 41.418 54.906 1.00 0.00 LIG
1538ATOM 1403 O4 LIG 1 54.206 44.064 54.912 1.00 0.00 LIG
1539ATOM 1404 O5 LIG 1 49.188 48.566 49.581 1.00 0.00 LIG
1540ATOM 1405 H1 LIG 1 53.089 46.013 53.560 1.00 0.00 LIG
1541ATOM 1406 H2 LIG 1 53.828 41.584 49.741 1.00 0.00 LIG
1542ATOM 1407 H3 LIG 1 55.303 39.504 53.214 1.00 0.00 LIG
1543ATOM 1408 H4 LIG 1 55.233 38.678 51.220 1.00 0.00 LIG
1544ATOM 1409 H5 LIG 1 54.643 42.294 55.273 1.00 0.00 LIG
1545ATOM 1410 H6 LIG 1 53.353 47.573 51.103 1.00 0.00 LIG
1546ATOM 1411 H7 LIG 1 50.380 44.442 50.970 1.00 0.00 LIG
1547ATOM 1412 H8 LIG 1 51.693 49.175 50.226 1.00 0.00 LIG
1548ATOM 1413 H9 LIG 1 48.732 46.047 50.078 1.00 0.00 LIG
1549ATOM 1414 H10 LIG 1 49.625 49.434 49.571 1.00 0.00 LIG
1550TER
1551REMARK Energy: 20.7817
1552REMARK SimpleFitness: 20.7817
1553REMARK FullFitness: -310.03198
1554REMARK InterFull: -23.8238
1555REMARK IntraFull: 16.1726
1556REMARK solvFull: -401.43
1557REMARK surfFull: 99.0492
1558REMARK extraFull: 0.0
1559REMARK deltaGcompsolvpol: -401.43
1560REMARK deltaGcompsolvnonpol: 99.0492
1561REMARK deltaGprotsolvpol: -399.086
1562REMARK deltaGprotsolvnonpol: 100.807
1563REMARK deltaGligsolvpol: -10.9194
1564REMARK deltaGligsolvnonpol: 6.36629
1565REMARK deltaGvdw: -23.8238
1566REMARK deltaGelec: 0.0
1567REMARK deltaG: -6.4874554
1568REMARK Cluster: 4
1569REMARK ClusterRank: 7
1570ATOM 1385 C1 LIG 1 53.882 43.958 53.738 1.00 0.00 LIG
1571ATOM 1386 C2 LIG 1 53.278 45.103 53.005 1.00 0.00 LIG
1572ATOM 1387 C3 LIG 1 53.762 42.693 51.595 1.00 0.00 LIG
1573ATOM 1388 C4 LIG 1 54.063 42.686 52.977 1.00 0.00 LIG
1574ATOM 1389 C5 LIG 1 54.047 41.577 50.803 1.00 0.00 LIG
1575ATOM 1390 C6 LIG 1 54.611 41.521 53.553 1.00 0.00 LIG
1576ATOM 1391 C7 LIG 1 54.605 40.447 51.399 1.00 0.00 LIG
1577ATOM 1392 C8 LIG 1 54.884 40.399 52.766 1.00 0.00 LIG
1578ATOM 1393 C9 LIG 1 52.917 44.939 51.716 1.00 0.00 LIG
1579ATOM 1394 C10 LIG 1 51.988 45.890 51.102 1.00 0.00 LIG
1580ATOM 1395 C11 LIG 1 52.347 47.232 50.885 1.00 0.00 LIG
1581ATOM 1396 C12 LIG 1 50.678 45.473 50.808 1.00 0.00 LIG
1582ATOM 1397 C13 LIG 1 51.408 48.143 50.391 1.00 0.00 LIG
1583ATOM 1398 C14 LIG 1 49.739 46.376 50.309 1.00 0.00 LIG
1584ATOM 1399 C15 LIG 1 50.115 47.699 50.105 1.00 0.00 LIG
1585ATOM 1400 O1 LIG 1 53.139 43.778 50.960 1.00 0.00 LIG
1586ATOM 1401 O2 LIG 1 54.866 39.346 50.616 1.00 0.00 LIG
1587ATOM 1402 O3 LIG 1 54.872 41.418 54.906 1.00 0.00 LIG
1588ATOM 1403 O4 LIG 1 54.206 44.064 54.912 1.00 0.00 LIG
1589ATOM 1404 O5 LIG 1 49.188 48.566 49.581 1.00 0.00 LIG
1590ATOM 1405 H1 LIG 1 53.089 46.013 53.560 1.00 0.00 LIG
1591ATOM 1406 H2 LIG 1 53.828 41.584 49.741 1.00 0.00 LIG
1592ATOM 1407 H3 LIG 1 55.303 39.504 53.214 1.00 0.00 LIG
1593ATOM 1408 H4 LIG 1 55.233 38.678 51.220 1.00 0.00 LIG
1594ATOM 1409 H5 LIG 1 54.643 42.294 55.273 1.00 0.00 LIG
1595ATOM 1410 H6 LIG 1 53.353 47.573 51.103 1.00 0.00 LIG
1596ATOM 1411 H7 LIG 1 50.380 44.442 50.970 1.00 0.00 LIG
1597ATOM 1412 H8 LIG 1 51.693 49.175 50.226 1.00 0.00 LIG
1598ATOM 1413 H9 LIG 1 48.732 46.047 50.078 1.00 0.00 LIG
1599ATOM 1414 H10 LIG 1 49.625 49.434 49.571 1.00 0.00 LIG
1600TER
1601REMARK Energy: 21.1
1602REMARK SimpleFitness: 21.1
1603REMARK FullFitness: -310.0175
1604REMARK InterFull: -25.198
1605REMARK IntraFull: 15.0335
1606REMARK solvFull: -400.496
1607REMARK surfFull: 100.643
1608REMARK extraFull: 0.0
1609REMARK deltaGcompsolvpol: -400.496
1610REMARK deltaGcompsolvnonpol: 100.643
1611REMARK deltaGprotsolvpol: -399.086
1612REMARK deltaGprotsolvnonpol: 100.807
1613REMARK deltaGligsolvpol: -10.9709
1614REMARK deltaGligsolvnonpol: 6.22835
1615REMARK deltaGvdw: -25.198
1616REMARK deltaGelec: 0.0
1617REMARK deltaG: -6.3933206
1618REMARK Cluster: 5
1619REMARK ClusterRank: 0
1620ATOM 1385 C1 LIG 1 52.980 44.073 55.633 1.00 0.00 LIG
1621ATOM 1386 C2 LIG 1 54.254 44.533 56.246 1.00 0.00 LIG
1622ATOM 1387 C3 LIG 1 52.433 43.069 57.846 1.00 0.00 LIG
1623ATOM 1388 C4 LIG 1 52.052 43.295 56.502 1.00 0.00 LIG
1624ATOM 1389 C5 LIG 1 51.575 42.397 58.720 1.00 0.00 LIG
1625ATOM 1390 C6 LIG 1 50.800 42.820 56.054 1.00 0.00 LIG
1626ATOM 1391 C7 LIG 1 50.341 41.948 58.249 1.00 0.00 LIG
1627ATOM 1392 C8 LIG 1 49.942 42.148 56.926 1.00 0.00 LIG
1628ATOM 1393 C9 LIG 1 54.498 44.287 57.551 1.00 0.00 LIG
1629ATOM 1394 C10 LIG 1 55.687 44.857 58.230 1.00 0.00 LIG
1630ATOM 1395 C11 LIG 1 55.649 45.174 59.604 1.00 0.00 LIG
1631ATOM 1396 C12 LIG 1 56.912 45.016 57.549 1.00 0.00 LIG
1632ATOM 1397 C13 LIG 1 56.791 45.616 60.278 1.00 0.00 LIG
1633ATOM 1398 C14 LIG 1 58.061 45.449 58.214 1.00 0.00 LIG
1634ATOM 1399 C15 LIG 1 57.987 45.738 59.575 1.00 0.00 LIG
1635ATOM 1400 O1 LIG 1 53.646 43.533 58.380 1.00 0.00 LIG
1636ATOM 1401 O2 LIG 1 49.497 41.291 59.114 1.00 0.00 LIG
1637ATOM 1402 O3 LIG 1 50.370 42.982 54.752 1.00 0.00 LIG
1638ATOM 1403 O4 LIG 1 52.711 44.337 54.470 1.00 0.00 LIG
1639ATOM 1404 O5 LIG 1 59.109 46.183 60.238 1.00 0.00 LIG
1640ATOM 1405 H1 LIG 1 54.920 45.111 55.617 1.00 0.00 LIG
1641ATOM 1406 H2 LIG 1 51.858 42.232 59.755 1.00 0.00 LIG
1642ATOM 1407 H3 LIG 1 48.980 41.786 56.578 1.00 0.00 LIG
1643ATOM 1408 H4 LIG 1 48.710 41.069 58.589 1.00 0.00 LIG
1644ATOM 1409 H5 LIG 1 51.090 43.471 54.310 1.00 0.00 LIG
1645ATOM 1410 H6 LIG 1 54.725 45.077 60.165 1.00 0.00 LIG
1646ATOM 1411 H7 LIG 1 56.982 44.796 56.490 1.00 0.00 LIG
1647ATOM 1412 H8 LIG 1 56.746 45.855 61.334 1.00 0.00 LIG
1648ATOM 1413 H9 LIG 1 58.991 45.565 57.669 1.00 0.00 LIG
1649ATOM 1414 H10 LIG 1 59.831 46.158 59.582 1.00 0.00 LIG
1650TER
1651REMARK Energy: 21.1716
1652REMARK SimpleFitness: 21.1716
1653REMARK FullFitness: -309.9295
1654REMARK InterFull: -25.1286
1655REMARK IntraFull: 15.0481
1656REMARK solvFull: -400.527
1657REMARK surfFull: 100.678
1658REMARK extraFull: 0.0
1659REMARK deltaGcompsolvpol: -400.527
1660REMARK deltaGcompsolvnonpol: 100.678
1661REMARK deltaGprotsolvpol: -399.086
1662REMARK deltaGprotsolvnonpol: 100.807
1663REMARK deltaGligsolvpol: -10.9685
1664REMARK deltaGligsolvnonpol: 6.23307
1665REMARK deltaGvdw: -25.1286
1666REMARK deltaGelec: 0.0
1667REMARK deltaG: -6.385935
1668REMARK Cluster: 5
1669REMARK ClusterRank: 1
1670ATOM 1385 C1 LIG 1 52.914 44.042 55.733 1.00 0.00 LIG
1671ATOM 1386 C2 LIG 1 54.203 44.497 56.319 1.00 0.00 LIG
1672ATOM 1387 C3 LIG 1 52.408 43.042 57.958 1.00 0.00 LIG
1673ATOM 1388 C4 LIG 1 51.999 43.273 56.623 1.00 0.00 LIG
1674ATOM 1389 C5 LIG 1 51.565 42.376 58.851 1.00 0.00 LIG
1675ATOM 1390 C6 LIG 1 50.732 42.812 56.204 1.00 0.00 LIG
1676ATOM 1391 C7 LIG 1 50.316 41.939 58.408 1.00 0.00 LIG
1677ATOM 1392 C8 LIG 1 49.887 42.146 57.096 1.00 0.00 LIG
1678ATOM 1393 C9 LIG 1 54.470 44.253 57.619 1.00 0.00 LIG
1679ATOM 1394 C10 LIG 1 55.665 44.832 58.277 1.00 0.00 LIG
1680ATOM 1395 C11 LIG 1 55.637 45.172 59.646 1.00 0.00 LIG
1681ATOM 1396 C12 LIG 1 56.886 44.974 57.586 1.00 0.00 LIG
1682ATOM 1397 C13 LIG 1 56.785 45.618 60.305 1.00 0.00 LIG
1683ATOM 1398 C14 LIG 1 58.042 45.413 58.236 1.00 0.00 LIG
1684ATOM 1399 C15 LIG 1 57.977 45.723 59.593 1.00 0.00 LIG
1685ATOM 1400 O1 LIG 1 53.635 43.499 58.465 1.00 0.00 LIG
1686ATOM 1401 O2 LIG 1 49.487 41.288 59.292 1.00 0.00 LIG
1687ATOM 1402 O3 LIG 1 50.270 42.981 54.914 1.00 0.00 LIG
1688ATOM 1403 O4 LIG 1 52.621 44.308 54.577 1.00 0.00 LIG
1689ATOM 1404 O5 LIG 1 59.107 46.168 60.244 1.00 0.00 LIG
1690ATOM 1405 H1 LIG 1 54.858 45.073 55.677 1.00 0.00 LIG
1691ATOM 1406 H2 LIG 1 51.870 42.207 59.878 1.00 0.00 LIG
1692ATOM 1407 H3 LIG 1 48.914 41.796 56.769 1.00 0.00 LIG
1693ATOM 1408 H4 LIG 1 48.687 41.069 58.784 1.00 0.00 LIG
1694ATOM 1409 H5 LIG 1 50.986 43.460 54.453 1.00 0.00 LIG
1695ATOM 1410 H6 LIG 1 54.716 45.089 60.213 1.00 0.00 LIG
1696ATOM 1411 H7 LIG 1 56.948 44.735 56.531 1.00 0.00 LIG
1697ATOM 1412 H8 LIG 1 56.748 45.873 61.359 1.00 0.00 LIG
1698ATOM 1413 H9 LIG 1 58.969 45.516 57.683 1.00 0.00 LIG
1699ATOM 1414 H10 LIG 1 59.825 46.124 59.586 1.00 0.00 LIG
1700TER
1701REMARK Energy: 21.1716
1702REMARK SimpleFitness: 21.1716
1703REMARK FullFitness: -309.9295
1704REMARK InterFull: -25.1286
1705REMARK IntraFull: 15.0481
1706REMARK solvFull: -400.527
1707REMARK surfFull: 100.678
1708REMARK extraFull: 0.0
1709REMARK deltaGcompsolvpol: -400.527
1710REMARK deltaGcompsolvnonpol: 100.678
1711REMARK deltaGprotsolvpol: -399.086
1712REMARK deltaGprotsolvnonpol: 100.807
1713REMARK deltaGligsolvpol: -10.9685
1714REMARK deltaGligsolvnonpol: 6.23307
1715REMARK deltaGvdw: -25.1286
1716REMARK deltaGelec: 0.0
1717REMARK deltaG: -6.385935
1718REMARK Cluster: 5
1719REMARK ClusterRank: 2
1720ATOM 1385 C1 LIG 1 52.914 44.042 55.733 1.00 0.00 LIG
1721ATOM 1386 C2 LIG 1 54.203 44.497 56.319 1.00 0.00 LIG
1722ATOM 1387 C3 LIG 1 52.408 43.042 57.958 1.00 0.00 LIG
1723ATOM 1388 C4 LIG 1 51.999 43.273 56.623 1.00 0.00 LIG
1724ATOM 1389 C5 LIG 1 51.565 42.376 58.851 1.00 0.00 LIG
1725ATOM 1390 C6 LIG 1 50.732 42.812 56.204 1.00 0.00 LIG
1726ATOM 1391 C7 LIG 1 50.316 41.939 58.408 1.00 0.00 LIG
1727ATOM 1392 C8 LIG 1 49.887 42.146 57.096 1.00 0.00 LIG
1728ATOM 1393 C9 LIG 1 54.470 44.253 57.619 1.00 0.00 LIG
1729ATOM 1394 C10 LIG 1 55.665 44.832 58.277 1.00 0.00 LIG
1730ATOM 1395 C11 LIG 1 55.637 45.172 59.646 1.00 0.00 LIG
1731ATOM 1396 C12 LIG 1 56.886 44.974 57.586 1.00 0.00 LIG
1732ATOM 1397 C13 LIG 1 56.785 45.618 60.305 1.00 0.00 LIG
1733ATOM 1398 C14 LIG 1 58.042 45.413 58.236 1.00 0.00 LIG
1734ATOM 1399 C15 LIG 1 57.977 45.723 59.593 1.00 0.00 LIG
1735ATOM 1400 O1 LIG 1 53.635 43.499 58.465 1.00 0.00 LIG
1736ATOM 1401 O2 LIG 1 49.487 41.288 59.292 1.00 0.00 LIG
1737ATOM 1402 O3 LIG 1 50.270 42.981 54.914 1.00 0.00 LIG
1738ATOM 1403 O4 LIG 1 52.621 44.308 54.577 1.00 0.00 LIG
1739ATOM 1404 O5 LIG 1 59.107 46.168 60.244 1.00 0.00 LIG
1740ATOM 1405 H1 LIG 1 54.858 45.073 55.677 1.00 0.00 LIG
1741ATOM 1406 H2 LIG 1 51.870 42.207 59.878 1.00 0.00 LIG
1742ATOM 1407 H3 LIG 1 48.914 41.796 56.769 1.00 0.00 LIG
1743ATOM 1408 H4 LIG 1 48.687 41.069 58.784 1.00 0.00 LIG
1744ATOM 1409 H5 LIG 1 50.986 43.460 54.453 1.00 0.00 LIG
1745ATOM 1410 H6 LIG 1 54.716 45.089 60.213 1.00 0.00 LIG
1746ATOM 1411 H7 LIG 1 56.948 44.735 56.531 1.00 0.00 LIG
1747ATOM 1412 H8 LIG 1 56.748 45.873 61.359 1.00 0.00 LIG
1748ATOM 1413 H9 LIG 1 58.969 45.516 57.683 1.00 0.00 LIG
1749ATOM 1414 H10 LIG 1 59.825 46.124 59.586 1.00 0.00 LIG
1750TER
1751REMARK Energy: 21.2256
1752REMARK SimpleFitness: 21.2256
1753REMARK FullFitness: -309.8697
1754REMARK InterFull: -25.161
1755REMARK IntraFull: 15.1023
1756REMARK solvFull: -400.49
1757REMARK surfFull: 100.679
1758REMARK extraFull: 0.0
1759REMARK deltaGcompsolvpol: -400.49
1760REMARK deltaGcompsolvnonpol: 100.679
1761REMARK deltaGprotsolvpol: -399.086
1762REMARK deltaGprotsolvnonpol: 100.807
1763REMARK deltaGligsolvpol: -10.9794
1764REMARK deltaGligsolvnonpol: 6.23605
1765REMARK deltaGvdw: -25.161
1766REMARK deltaGelec: 0.0
1767REMARK deltaG: -6.3862543
1768REMARK Cluster: 5
1769REMARK ClusterRank: 3
1770ATOM 1385 C1 LIG 1 52.925 44.054 55.819 1.00 0.00 LIG
1771ATOM 1386 C2 LIG 1 54.222 44.503 56.391 1.00 0.00 LIG
1772ATOM 1387 C3 LIG 1 52.443 43.047 58.047 1.00 0.00 LIG
1773ATOM 1388 C4 LIG 1 52.022 43.276 56.715 1.00 0.00 LIG
1774ATOM 1389 C5 LIG 1 51.600 42.402 58.956 1.00 0.00 LIG
1775ATOM 1390 C6 LIG 1 50.745 42.827 56.314 1.00 0.00 LIG
1776ATOM 1391 C7 LIG 1 50.340 41.982 58.531 1.00 0.00 LIG
1777ATOM 1392 C8 LIG 1 49.901 42.182 57.220 1.00 0.00 LIG
1778ATOM 1393 C9 LIG 1 54.505 44.251 57.687 1.00 0.00 LIG
1779ATOM 1394 C10 LIG 1 55.703 44.833 58.336 1.00 0.00 LIG
1780ATOM 1395 C11 LIG 1 55.679 45.188 59.701 1.00 0.00 LIG
1781ATOM 1396 C12 LIG 1 56.919 44.973 57.636 1.00 0.00 LIG
1782ATOM 1397 C13 LIG 1 56.828 45.649 60.349 1.00 0.00 LIG
1783ATOM 1398 C14 LIG 1 58.074 45.427 58.276 1.00 0.00 LIG
1784ATOM 1399 C15 LIG 1 58.015 45.755 59.630 1.00 0.00 LIG
1785ATOM 1400 O1 LIG 1 53.679 43.495 58.540 1.00 0.00 LIG
1786ATOM 1401 O2 LIG 1 49.507 41.360 59.432 1.00 0.00 LIG
1787ATOM 1402 O3 LIG 1 50.274 42.990 55.026 1.00 0.00 LIG
1788ATOM 1403 O4 LIG 1 52.613 44.336 54.671 1.00 0.00 LIG
1789ATOM 1404 O5 LIG 1 59.145 46.219 60.267 1.00 0.00 LIG
1790ATOM 1405 H1 LIG 1 54.870 45.082 55.746 1.00 0.00 LIG
1791ATOM 1406 H2 LIG 1 51.913 42.241 59.982 1.00 0.00 LIG
1792ATOM 1407 H3 LIG 1 48.919 41.844 56.908 1.00 0.00 LIG
1793ATOM 1408 H4 LIG 1 48.693 41.161 58.938 1.00 0.00 LIG
1794ATOM 1409 H5 LIG 1 50.990 43.461 54.557 1.00 0.00 LIG
1795ATOM 1410 H6 LIG 1 54.761 45.106 60.273 1.00 0.00 LIG
1796ATOM 1411 H7 LIG 1 56.978 44.720 56.584 1.00 0.00 LIG
1797ATOM 1412 H8 LIG 1 56.794 45.915 61.399 1.00 0.00 LIG
1798ATOM 1413 H9 LIG 1 58.998 45.529 57.719 1.00 0.00 LIG
1799ATOM 1414 H10 LIG 1 59.859 46.177 59.604 1.00 0.00 LIG
1800TER
1801REMARK Energy: 22.5297
1802REMARK SimpleFitness: 22.5297
1803REMARK FullFitness: -309.99942
1804REMARK InterFull: -22.9838
1805REMARK IntraFull: 15.1664
1806REMARK solvFull: -402.726
1807REMARK surfFull: 100.544
1808REMARK extraFull: 0.0
1809REMARK deltaGcompsolvpol: -402.726
1810REMARK deltaGcompsolvnonpol: 100.544
1811REMARK deltaGprotsolvpol: -399.086
1812REMARK deltaGprotsolvnonpol: 100.807
1813REMARK deltaGligsolvpol: -10.9542
1814REMARK deltaGligsolvnonpol: 6.27062
1815REMARK deltaGvdw: -22.9838
1816REMARK deltaGelec: 0.0
1817REMARK deltaG: -6.33472
1818REMARK Cluster: 6
1819REMARK ClusterRank: 0
1820ATOM 1385 C1 LIG 1 58.395 41.935 46.947 1.00 0.00 LIG
1821ATOM 1386 C2 LIG 1 58.467 41.568 48.388 1.00 0.00 LIG
1822ATOM 1387 C3 LIG 1 56.113 40.934 46.937 1.00 0.00 LIG
1823ATOM 1388 C4 LIG 1 57.166 41.529 46.204 1.00 0.00 LIG
1824ATOM 1389 C5 LIG 1 54.907 40.609 46.310 1.00 0.00 LIG
1825ATOM 1390 C6 LIG 1 56.992 41.763 44.822 1.00 0.00 LIG
1826ATOM 1391 C7 LIG 1 54.761 40.867 44.947 1.00 0.00 LIG
1827ATOM 1392 C8 LIG 1 55.789 41.433 44.191 1.00 0.00 LIG
1828ATOM 1393 C9 LIG 1 57.438 40.898 48.952 1.00 0.00 LIG
1829ATOM 1394 C10 LIG 1 57.542 40.354 50.322 1.00 0.00 LIG
1830ATOM 1395 C11 LIG 1 56.408 40.301 51.158 1.00 0.00 LIG
1831ATOM 1396 C12 LIG 1 58.733 39.749 50.776 1.00 0.00 LIG
1832ATOM 1397 C13 LIG 1 56.456 39.662 52.399 1.00 0.00 LIG
1833ATOM 1398 C14 LIG 1 58.791 39.109 52.016 1.00 0.00 LIG
1834ATOM 1399 C15 LIG 1 57.648 39.072 52.812 1.00 0.00 LIG
1835ATOM 1400 O1 LIG 1 56.220 40.627 48.302 1.00 0.00 LIG
1836ATOM 1401 O2 LIG 1 53.569 40.557 44.335 1.00 0.00 LIG
1837ATOM 1402 O3 LIG 1 57.974 42.335 44.038 1.00 0.00 LIG
1838ATOM 1403 O4 LIG 1 59.312 42.531 46.401 1.00 0.00 LIG
1839ATOM 1404 O5 LIG 1 57.700 38.450 54.039 1.00 0.00 LIG
1840ATOM 1405 H1 LIG 1 59.385 41.797 48.915 1.00 0.00 LIG
1841ATOM 1406 H2 LIG 1 54.097 40.159 46.871 1.00 0.00 LIG
1842ATOM 1407 H3 LIG 1 55.657 41.624 43.132 1.00 0.00 LIG
1843ATOM 1408 H4 LIG 1 53.683 40.818 43.404 1.00 0.00 LIG
1844ATOM 1409 H5 LIG 1 58.710 42.520 44.654 1.00 0.00 LIG
1845ATOM 1410 H6 LIG 1 55.475 40.756 50.843 1.00 0.00 LIG
1846ATOM 1411 H7 LIG 1 59.624 39.757 50.156 1.00 0.00 LIG
1847ATOM 1412 H8 LIG 1 55.576 39.627 53.032 1.00 0.00 LIG
1848ATOM 1413 H9 LIG 1 59.715 38.648 52.347 1.00 0.00 LIG
1849ATOM 1414 H10 LIG 1 58.611 38.118 54.121 1.00 0.00 LIG
1850TER
1851REMARK Energy: 22.5297
1852REMARK SimpleFitness: 22.5297
1853REMARK FullFitness: -309.99942
1854REMARK InterFull: -22.9838
1855REMARK IntraFull: 15.1664
1856REMARK solvFull: -402.726
1857REMARK surfFull: 100.544
1858REMARK extraFull: 0.0
1859REMARK deltaGcompsolvpol: -402.726
1860REMARK deltaGcompsolvnonpol: 100.544
1861REMARK deltaGprotsolvpol: -399.086
1862REMARK deltaGprotsolvnonpol: 100.807
1863REMARK deltaGligsolvpol: -10.9542
1864REMARK deltaGligsolvnonpol: 6.27062
1865REMARK deltaGvdw: -22.9838
1866REMARK deltaGelec: 0.0
1867REMARK deltaG: -6.33472
1868REMARK Cluster: 6
1869REMARK ClusterRank: 1
1870ATOM 1385 C1 LIG 1 58.395 41.935 46.947 1.00 0.00 LIG
1871ATOM 1386 C2 LIG 1 58.467 41.568 48.388 1.00 0.00 LIG
1872ATOM 1387 C3 LIG 1 56.113 40.934 46.937 1.00 0.00 LIG
1873ATOM 1388 C4 LIG 1 57.166 41.529 46.204 1.00 0.00 LIG
1874ATOM 1389 C5 LIG 1 54.907 40.609 46.310 1.00 0.00 LIG
1875ATOM 1390 C6 LIG 1 56.992 41.763 44.822 1.00 0.00 LIG
1876ATOM 1391 C7 LIG 1 54.761 40.867 44.947 1.00 0.00 LIG
1877ATOM 1392 C8 LIG 1 55.789 41.433 44.191 1.00 0.00 LIG
1878ATOM 1393 C9 LIG 1 57.438 40.898 48.952 1.00 0.00 LIG
1879ATOM 1394 C10 LIG 1 57.542 40.354 50.322 1.00 0.00 LIG
1880ATOM 1395 C11 LIG 1 56.408 40.301 51.158 1.00 0.00 LIG
1881ATOM 1396 C12 LIG 1 58.733 39.749 50.776 1.00 0.00 LIG
1882ATOM 1397 C13 LIG 1 56.456 39.662 52.399 1.00 0.00 LIG
1883ATOM 1398 C14 LIG 1 58.791 39.109 52.016 1.00 0.00 LIG
1884ATOM 1399 C15 LIG 1 57.648 39.072 52.812 1.00 0.00 LIG
1885ATOM 1400 O1 LIG 1 56.220 40.627 48.302 1.00 0.00 LIG
1886ATOM 1401 O2 LIG 1 53.569 40.557 44.335 1.00 0.00 LIG
1887ATOM 1402 O3 LIG 1 57.974 42.335 44.038 1.00 0.00 LIG
1888ATOM 1403 O4 LIG 1 59.312 42.531 46.401 1.00 0.00 LIG
1889ATOM 1404 O5 LIG 1 57.700 38.450 54.039 1.00 0.00 LIG
1890ATOM 1405 H1 LIG 1 59.385 41.797 48.915 1.00 0.00 LIG
1891ATOM 1406 H2 LIG 1 54.097 40.159 46.871 1.00 0.00 LIG
1892ATOM 1407 H3 LIG 1 55.657 41.624 43.132 1.00 0.00 LIG
1893ATOM 1408 H4 LIG 1 53.683 40.818 43.404 1.00 0.00 LIG
1894ATOM 1409 H5 LIG 1 58.710 42.520 44.654 1.00 0.00 LIG
1895ATOM 1410 H6 LIG 1 55.475 40.756 50.843 1.00 0.00 LIG
1896ATOM 1411 H7 LIG 1 59.624 39.757 50.156 1.00 0.00 LIG
1897ATOM 1412 H8 LIG 1 55.576 39.627 53.032 1.00 0.00 LIG
1898ATOM 1413 H9 LIG 1 59.715 38.648 52.347 1.00 0.00 LIG
1899ATOM 1414 H10 LIG 1 58.611 38.118 54.121 1.00 0.00 LIG
1900TER
1901REMARK Energy: 22.5636
1902REMARK SimpleFitness: 22.5636
1903REMARK FullFitness: -309.9595
1904REMARK InterFull: -23.0776
1905REMARK IntraFull: 15.1541
1906REMARK solvFull: -402.579
1907REMARK surfFull: 100.543
1908REMARK extraFull: 0.0
1909REMARK deltaGcompsolvpol: -402.579
1910REMARK deltaGcompsolvnonpol: 100.543
1911REMARK deltaGprotsolvpol: -399.086
1912REMARK deltaGprotsolvnonpol: 100.807
1913REMARK deltaGligsolvpol: -10.9539
1914REMARK deltaGligsolvnonpol: 6.26938
1915REMARK deltaGvdw: -23.0776
1916REMARK deltaGelec: 0.0
1917REMARK deltaG: -6.3345923
1918REMARK Cluster: 6
1919REMARK ClusterRank: 2
1920ATOM 1385 C1 LIG 1 58.356 41.981 46.741 1.00 0.00 LIG
1921ATOM 1386 C2 LIG 1 58.442 41.625 48.183 1.00 0.00 LIG
1922ATOM 1387 C3 LIG 1 56.084 40.958 46.755 1.00 0.00 LIG
1923ATOM 1388 C4 LIG 1 57.124 41.560 46.010 1.00 0.00 LIG
1924ATOM 1389 C5 LIG 1 54.874 40.621 46.140 1.00 0.00 LIG
1925ATOM 1390 C6 LIG 1 56.933 41.793 44.631 1.00 0.00 LIG
1926ATOM 1391 C7 LIG 1 54.712 40.878 44.779 1.00 0.00 LIG
1927ATOM 1392 C8 LIG 1 55.727 41.453 44.013 1.00 0.00 LIG
1928ATOM 1393 C9 LIG 1 57.426 40.946 48.759 1.00 0.00 LIG
1929ATOM 1394 C10 LIG 1 57.545 40.417 50.134 1.00 0.00 LIG
1930ATOM 1395 C11 LIG 1 56.415 40.354 50.974 1.00 0.00 LIG
1931ATOM 1396 C12 LIG 1 58.746 39.831 50.587 1.00 0.00 LIG
1932ATOM 1397 C13 LIG 1 56.474 39.718 52.217 1.00 0.00 LIG
1933ATOM 1398 C14 LIG 1 58.814 39.193 51.828 1.00 0.00 LIG
1934ATOM 1399 C15 LIG 1 57.674 39.142 52.627 1.00 0.00 LIG
1935ATOM 1400 O1 LIG 1 56.206 40.656 48.120 1.00 0.00 LIG
1936ATOM 1401 O2 LIG 1 53.518 40.555 44.178 1.00 0.00 LIG
1937ATOM 1402 O3 LIG 1 57.902 42.374 43.836 1.00 0.00 LIG
1938ATOM 1403 O4 LIG 1 59.264 42.581 46.184 1.00 0.00 LIG
1939ATOM 1404 O5 LIG 1 57.737 38.524 53.854 1.00 0.00 LIG
1940ATOM 1405 H1 LIG 1 59.362 41.867 48.703 1.00 0.00 LIG
1941ATOM 1406 H2 LIG 1 54.074 40.163 46.710 1.00 0.00 LIG
1942ATOM 1407 H3 LIG 1 55.582 41.644 42.955 1.00 0.00 LIG
1943ATOM 1408 H4 LIG 1 53.620 40.818 43.246 1.00 0.00 LIG
1944ATOM 1409 H5 LIG 1 58.643 42.566 44.444 1.00 0.00 LIG
1945ATOM 1410 H6 LIG 1 55.475 40.796 50.661 1.00 0.00 LIG
1946ATOM 1411 H7 LIG 1 59.635 39.850 49.966 1.00 0.00 LIG
1947ATOM 1412 H8 LIG 1 55.596 39.674 52.852 1.00 0.00 LIG
1948ATOM 1413 H9 LIG 1 59.745 38.744 52.157 1.00 0.00 LIG
1949ATOM 1414 H10 LIG 1 58.652 38.204 53.934 1.00 0.00 LIG
1950TER
1951REMARK Energy: 22.5636
1952REMARK SimpleFitness: 22.5636
1953REMARK FullFitness: -309.9595
1954REMARK InterFull: -23.0776
1955REMARK IntraFull: 15.1541
1956REMARK solvFull: -402.579
1957REMARK surfFull: 100.543
1958REMARK extraFull: 0.0
1959REMARK deltaGcompsolvpol: -402.579
1960REMARK deltaGcompsolvnonpol: 100.543
1961REMARK deltaGprotsolvpol: -399.086
1962REMARK deltaGprotsolvnonpol: 100.807
1963REMARK deltaGligsolvpol: -10.9539
1964REMARK deltaGligsolvnonpol: 6.26938
1965REMARK deltaGvdw: -23.0776
1966REMARK deltaGelec: 0.0
1967REMARK deltaG: -6.3345923
1968REMARK Cluster: 6
1969REMARK ClusterRank: 3
1970ATOM 1385 C1 LIG 1 58.356 41.981 46.741 1.00 0.00 LIG
1971ATOM 1386 C2 LIG 1 58.442 41.625 48.183 1.00 0.00 LIG
1972ATOM 1387 C3 LIG 1 56.084 40.958 46.755 1.00 0.00 LIG
1973ATOM 1388 C4 LIG 1 57.124 41.560 46.010 1.00 0.00 LIG
1974ATOM 1389 C5 LIG 1 54.874 40.621 46.140 1.00 0.00 LIG
1975ATOM 1390 C6 LIG 1 56.933 41.793 44.631 1.00 0.00 LIG
1976ATOM 1391 C7 LIG 1 54.712 40.878 44.779 1.00 0.00 LIG
1977ATOM 1392 C8 LIG 1 55.727 41.453 44.013 1.00 0.00 LIG
1978ATOM 1393 C9 LIG 1 57.426 40.946 48.759 1.00 0.00 LIG
1979ATOM 1394 C10 LIG 1 57.545 40.417 50.134 1.00 0.00 LIG
1980ATOM 1395 C11 LIG 1 56.415 40.354 50.974 1.00 0.00 LIG
1981ATOM 1396 C12 LIG 1 58.746 39.831 50.587 1.00 0.00 LIG
1982ATOM 1397 C13 LIG 1 56.474 39.718 52.217 1.00 0.00 LIG
1983ATOM 1398 C14 LIG 1 58.814 39.193 51.828 1.00 0.00 LIG
1984ATOM 1399 C15 LIG 1 57.674 39.142 52.627 1.00 0.00 LIG
1985ATOM 1400 O1 LIG 1 56.206 40.656 48.120 1.00 0.00 LIG
1986ATOM 1401 O2 LIG 1 53.518 40.555 44.178 1.00 0.00 LIG
1987ATOM 1402 O3 LIG 1 57.902 42.374 43.836 1.00 0.00 LIG
1988ATOM 1403 O4 LIG 1 59.264 42.581 46.184 1.00 0.00 LIG
1989ATOM 1404 O5 LIG 1 57.737 38.524 53.854 1.00 0.00 LIG
1990ATOM 1405 H1 LIG 1 59.362 41.867 48.703 1.00 0.00 LIG
1991ATOM 1406 H2 LIG 1 54.074 40.163 46.710 1.00 0.00 LIG
1992ATOM 1407 H3 LIG 1 55.582 41.644 42.955 1.00 0.00 LIG
1993ATOM 1408 H4 LIG 1 53.620 40.818 43.246 1.00 0.00 LIG
1994ATOM 1409 H5 LIG 1 58.643 42.566 44.444 1.00 0.00 LIG
1995ATOM 1410 H6 LIG 1 55.475 40.796 50.661 1.00 0.00 LIG
1996ATOM 1411 H7 LIG 1 59.635 39.850 49.966 1.00 0.00 LIG
1997ATOM 1412 H8 LIG 1 55.596 39.674 52.852 1.00 0.00 LIG
1998ATOM 1413 H9 LIG 1 59.745 38.744 52.157 1.00 0.00 LIG
1999ATOM 1414 H10 LIG 1 58.652 38.204 53.934 1.00 0.00 LIG
2000TER
2001REMARK Energy: 22.5636
2002REMARK SimpleFitness: 22.5636
2003REMARK FullFitness: -309.9595
2004REMARK InterFull: -23.0776
2005REMARK IntraFull: 15.1541
2006REMARK solvFull: -402.579
2007REMARK surfFull: 100.543
2008REMARK extraFull: 0.0
2009REMARK deltaGcompsolvpol: -402.579
2010REMARK deltaGcompsolvnonpol: 100.543
2011REMARK deltaGprotsolvpol: -399.086
2012REMARK deltaGprotsolvnonpol: 100.807
2013REMARK deltaGligsolvpol: -10.9539
2014REMARK deltaGligsolvnonpol: 6.26938
2015REMARK deltaGvdw: -23.0776
2016REMARK deltaGelec: 0.0
2017REMARK deltaG: -6.3345923
2018REMARK Cluster: 6
2019REMARK ClusterRank: 4
2020ATOM 1385 C1 LIG 1 58.356 41.981 46.741 1.00 0.00 LIG
2021ATOM 1386 C2 LIG 1 58.442 41.625 48.183 1.00 0.00 LIG
2022ATOM 1387 C3 LIG 1 56.084 40.958 46.755 1.00 0.00 LIG
2023ATOM 1388 C4 LIG 1 57.124 41.560 46.010 1.00 0.00 LIG
2024ATOM 1389 C5 LIG 1 54.874 40.621 46.140 1.00 0.00 LIG
2025ATOM 1390 C6 LIG 1 56.933 41.793 44.631 1.00 0.00 LIG
2026ATOM 1391 C7 LIG 1 54.712 40.878 44.779 1.00 0.00 LIG
2027ATOM 1392 C8 LIG 1 55.727 41.453 44.013 1.00 0.00 LIG
2028ATOM 1393 C9 LIG 1 57.426 40.946 48.759 1.00 0.00 LIG
2029ATOM 1394 C10 LIG 1 57.545 40.417 50.134 1.00 0.00 LIG
2030ATOM 1395 C11 LIG 1 56.415 40.354 50.974 1.00 0.00 LIG
2031ATOM 1396 C12 LIG 1 58.746 39.831 50.587 1.00 0.00 LIG
2032ATOM 1397 C13 LIG 1 56.474 39.718 52.217 1.00 0.00 LIG
2033ATOM 1398 C14 LIG 1 58.814 39.193 51.828 1.00 0.00 LIG
2034ATOM 1399 C15 LIG 1 57.674 39.142 52.627 1.00 0.00 LIG
2035ATOM 1400 O1 LIG 1 56.206 40.656 48.120 1.00 0.00 LIG
2036ATOM 1401 O2 LIG 1 53.518 40.555 44.178 1.00 0.00 LIG
2037ATOM 1402 O3 LIG 1 57.902 42.374 43.836 1.00 0.00 LIG
2038ATOM 1403 O4 LIG 1 59.264 42.581 46.184 1.00 0.00 LIG
2039ATOM 1404 O5 LIG 1 57.737 38.524 53.854 1.00 0.00 LIG
2040ATOM 1405 H1 LIG 1 59.362 41.867 48.703 1.00 0.00 LIG
2041ATOM 1406 H2 LIG 1 54.074 40.163 46.710 1.00 0.00 LIG
2042ATOM 1407 H3 LIG 1 55.582 41.644 42.955 1.00 0.00 LIG
2043ATOM 1408 H4 LIG 1 53.620 40.818 43.246 1.00 0.00 LIG
2044ATOM 1409 H5 LIG 1 58.643 42.566 44.444 1.00 0.00 LIG
2045ATOM 1410 H6 LIG 1 55.475 40.796 50.661 1.00 0.00 LIG
2046ATOM 1411 H7 LIG 1 59.635 39.850 49.966 1.00 0.00 LIG
2047ATOM 1412 H8 LIG 1 55.596 39.674 52.852 1.00 0.00 LIG
2048ATOM 1413 H9 LIG 1 59.745 38.744 52.157 1.00 0.00 LIG
2049ATOM 1414 H10 LIG 1 58.652 38.204 53.934 1.00 0.00 LIG
2050TER
2051REMARK Energy: 22.5977
2052REMARK SimpleFitness: 22.5977
2053REMARK FullFitness: -309.89252
2054REMARK InterFull: -22.6004
2055REMARK IntraFull: 15.1149
2056REMARK solvFull: -402.966
2057REMARK surfFull: 100.559
2058REMARK extraFull: 0.0
2059REMARK deltaGcompsolvpol: -402.966
2060REMARK deltaGcompsolvnonpol: 100.559
2061REMARK deltaGprotsolvpol: -399.086
2062REMARK deltaGprotsolvnonpol: 100.807
2063REMARK deltaGligsolvpol: -10.9516
2064REMARK deltaGligsolvnonpol: 6.27136
2065REMARK deltaGvdw: -22.6004
2066REMARK deltaGelec: 0.0
2067REMARK deltaG: -6.311948
2068REMARK Cluster: 6
2069REMARK ClusterRank: 5
2070ATOM 1385 C1 LIG 1 58.410 41.880 47.107 1.00 0.00 LIG
2071ATOM 1386 C2 LIG 1 58.447 41.507 48.548 1.00 0.00 LIG
2072ATOM 1387 C3 LIG 1 56.112 40.919 47.049 1.00 0.00 LIG
2073ATOM 1388 C4 LIG 1 57.188 41.500 46.339 1.00 0.00 LIG
2074ATOM 1389 C5 LIG 1 54.916 40.611 46.394 1.00 0.00 LIG
2075ATOM 1390 C6 LIG 1 57.046 41.740 44.955 1.00 0.00 LIG
2076ATOM 1391 C7 LIG 1 54.802 40.872 45.030 1.00 0.00 LIG
2077ATOM 1392 C8 LIG 1 55.853 41.426 44.297 1.00 0.00 LIG
2078ATOM 1393 C9 LIG 1 57.393 40.860 49.091 1.00 0.00 LIG
2079ATOM 1394 C10 LIG 1 57.454 40.325 50.467 1.00 0.00 LIG
2080ATOM 1395 C11 LIG 1 56.302 40.314 51.279 1.00 0.00 LIG
2081ATOM 1396 C12 LIG 1 58.619 39.692 50.950 1.00 0.00 LIG
2082ATOM 1397 C13 LIG 1 56.307 39.688 52.528 1.00 0.00 LIG
2083ATOM 1398 C14 LIG 1 58.633 39.064 52.198 1.00 0.00 LIG
2084ATOM 1399 C15 LIG 1 57.474 39.069 52.971 1.00 0.00 LIG
2085ATOM 1400 O1 LIG 1 56.185 40.608 48.415 1.00 0.00 LIG
2086ATOM 1401 O2 LIG 1 53.620 40.575 44.392 1.00 0.00 LIG
2087ATOM 1402 O3 LIG 1 58.052 42.300 44.193 1.00 0.00 LIG
2088ATOM 1403 O4 LIG 1 59.349 42.461 46.582 1.00 0.00 LIG
2089ATOM 1404 O5 LIG 1 57.481 38.460 54.205 1.00 0.00 LIG
2090ATOM 1405 H1 LIG 1 59.358 41.720 49.094 1.00 0.00 LIG
2091ATOM 1406 H2 LIG 1 54.089 40.170 46.938 1.00 0.00 LIG
2092ATOM 1407 H3 LIG 1 55.747 41.621 43.235 1.00 0.00 LIG
2093ATOM 1408 H4 LIG 1 53.758 40.832 43.464 1.00 0.00 LIG
2094ATOM 1409 H5 LIG 1 58.779 42.470 44.824 1.00 0.00 LIG
2095ATOM 1410 H6 LIG 1 55.390 40.793 50.940 1.00 0.00 LIG
2096ATOM 1411 H7 LIG 1 59.521 39.668 50.349 1.00 0.00 LIG
2097ATOM 1412 H8 LIG 1 55.414 39.686 53.143 1.00 0.00 LIG
2098ATOM 1413 H9 LIG 1 59.537 38.581 52.553 1.00 0.00 LIG
2099ATOM 1414 H10 LIG 1 58.379 38.100 54.309 1.00 0.00 LIG
2100TER
2101REMARK Energy: 22.5977
2102REMARK SimpleFitness: 22.5977
2103REMARK FullFitness: -309.89252
2104REMARK InterFull: -22.6004
2105REMARK IntraFull: 15.1149
2106REMARK solvFull: -402.966
2107REMARK surfFull: 100.559
2108REMARK extraFull: 0.0
2109REMARK deltaGcompsolvpol: -402.966
2110REMARK deltaGcompsolvnonpol: 100.559
2111REMARK deltaGprotsolvpol: -399.086
2112REMARK deltaGprotsolvnonpol: 100.807
2113REMARK deltaGligsolvpol: -10.9516
2114REMARK deltaGligsolvnonpol: 6.27136
2115REMARK deltaGvdw: -22.6004
2116REMARK deltaGelec: 0.0
2117REMARK deltaG: -6.311948
2118REMARK Cluster: 6
2119REMARK ClusterRank: 6
2120ATOM 1385 C1 LIG 1 58.410 41.880 47.107 1.00 0.00 LIG
2121ATOM 1386 C2 LIG 1 58.447 41.507 48.548 1.00 0.00 LIG
2122ATOM 1387 C3 LIG 1 56.112 40.919 47.049 1.00 0.00 LIG
2123ATOM 1388 C4 LIG 1 57.188 41.500 46.339 1.00 0.00 LIG
2124ATOM 1389 C5 LIG 1 54.916 40.611 46.394 1.00 0.00 LIG
2125ATOM 1390 C6 LIG 1 57.046 41.740 44.955 1.00 0.00 LIG
2126ATOM 1391 C7 LIG 1 54.802 40.872 45.030 1.00 0.00 LIG
2127ATOM 1392 C8 LIG 1 55.853 41.426 44.297 1.00 0.00 LIG
2128ATOM 1393 C9 LIG 1 57.393 40.860 49.091 1.00 0.00 LIG
2129ATOM 1394 C10 LIG 1 57.454 40.325 50.467 1.00 0.00 LIG
2130ATOM 1395 C11 LIG 1 56.302 40.314 51.279 1.00 0.00 LIG
2131ATOM 1396 C12 LIG 1 58.619 39.692 50.950 1.00 0.00 LIG
2132ATOM 1397 C13 LIG 1 56.307 39.688 52.528 1.00 0.00 LIG
2133ATOM 1398 C14 LIG 1 58.633 39.064 52.198 1.00 0.00 LIG
2134ATOM 1399 C15 LIG 1 57.474 39.069 52.971 1.00 0.00 LIG
2135ATOM 1400 O1 LIG 1 56.185 40.608 48.415 1.00 0.00 LIG
2136ATOM 1401 O2 LIG 1 53.620 40.575 44.392 1.00 0.00 LIG
2137ATOM 1402 O3 LIG 1 58.052 42.300 44.193 1.00 0.00 LIG
2138ATOM 1403 O4 LIG 1 59.349 42.461 46.582 1.00 0.00 LIG
2139ATOM 1404 O5 LIG 1 57.481 38.460 54.205 1.00 0.00 LIG
2140ATOM 1405 H1 LIG 1 59.358 41.720 49.094 1.00 0.00 LIG
2141ATOM 1406 H2 LIG 1 54.089 40.170 46.938 1.00 0.00 LIG
2142ATOM 1407 H3 LIG 1 55.747 41.621 43.235 1.00 0.00 LIG
2143ATOM 1408 H4 LIG 1 53.758 40.832 43.464 1.00 0.00 LIG
2144ATOM 1409 H5 LIG 1 58.779 42.470 44.824 1.00 0.00 LIG
2145ATOM 1410 H6 LIG 1 55.390 40.793 50.940 1.00 0.00 LIG
2146ATOM 1411 H7 LIG 1 59.521 39.668 50.349 1.00 0.00 LIG
2147ATOM 1412 H8 LIG 1 55.414 39.686 53.143 1.00 0.00 LIG
2148ATOM 1413 H9 LIG 1 59.537 38.581 52.553 1.00 0.00 LIG
2149ATOM 1414 H10 LIG 1 58.379 38.100 54.309 1.00 0.00 LIG
2150TER
2151REMARK Energy: 22.5977
2152REMARK SimpleFitness: 22.5977
2153REMARK FullFitness: -309.89252
2154REMARK InterFull: -22.6004
2155REMARK IntraFull: 15.1149
2156REMARK solvFull: -402.966
2157REMARK surfFull: 100.559
2158REMARK extraFull: 0.0
2159REMARK deltaGcompsolvpol: -402.966
2160REMARK deltaGcompsolvnonpol: 100.559
2161REMARK deltaGprotsolvpol: -399.086
2162REMARK deltaGprotsolvnonpol: 100.807
2163REMARK deltaGligsolvpol: -10.9516
2164REMARK deltaGligsolvnonpol: 6.27136
2165REMARK deltaGvdw: -22.6004
2166REMARK deltaGelec: 0.0
2167REMARK deltaG: -6.311948
2168REMARK Cluster: 6
2169REMARK ClusterRank: 7
2170ATOM 1385 C1 LIG 1 58.410 41.880 47.107 1.00 0.00 LIG
2171ATOM 1386 C2 LIG 1 58.447 41.507 48.548 1.00 0.00 LIG
2172ATOM 1387 C3 LIG 1 56.112 40.919 47.049 1.00 0.00 LIG
2173ATOM 1388 C4 LIG 1 57.188 41.500 46.339 1.00 0.00 LIG
2174ATOM 1389 C5 LIG 1 54.916 40.611 46.394 1.00 0.00 LIG
2175ATOM 1390 C6 LIG 1 57.046 41.740 44.955 1.00 0.00 LIG
2176ATOM 1391 C7 LIG 1 54.802 40.872 45.030 1.00 0.00 LIG
2177ATOM 1392 C8 LIG 1 55.853 41.426 44.297 1.00 0.00 LIG
2178ATOM 1393 C9 LIG 1 57.393 40.860 49.091 1.00 0.00 LIG
2179ATOM 1394 C10 LIG 1 57.454 40.325 50.467 1.00 0.00 LIG
2180ATOM 1395 C11 LIG 1 56.302 40.314 51.279 1.00 0.00 LIG
2181ATOM 1396 C12 LIG 1 58.619 39.692 50.950 1.00 0.00 LIG
2182ATOM 1397 C13 LIG 1 56.307 39.688 52.528 1.00 0.00 LIG
2183ATOM 1398 C14 LIG 1 58.633 39.064 52.198 1.00 0.00 LIG
2184ATOM 1399 C15 LIG 1 57.474 39.069 52.971 1.00 0.00 LIG
2185ATOM 1400 O1 LIG 1 56.185 40.608 48.415 1.00 0.00 LIG
2186ATOM 1401 O2 LIG 1 53.620 40.575 44.392 1.00 0.00 LIG
2187ATOM 1402 O3 LIG 1 58.052 42.300 44.193 1.00 0.00 LIG
2188ATOM 1403 O4 LIG 1 59.349 42.461 46.582 1.00 0.00 LIG
2189ATOM 1404 O5 LIG 1 57.481 38.460 54.205 1.00 0.00 LIG
2190ATOM 1405 H1 LIG 1 59.358 41.720 49.094 1.00 0.00 LIG
2191ATOM 1406 H2 LIG 1 54.089 40.170 46.938 1.00 0.00 LIG
2192ATOM 1407 H3 LIG 1 55.747 41.621 43.235 1.00 0.00 LIG
2193ATOM 1408 H4 LIG 1 53.758 40.832 43.464 1.00 0.00 LIG
2194ATOM 1409 H5 LIG 1 58.779 42.470 44.824 1.00 0.00 LIG
2195ATOM 1410 H6 LIG 1 55.390 40.793 50.940 1.00 0.00 LIG
2196ATOM 1411 H7 LIG 1 59.521 39.668 50.349 1.00 0.00 LIG
2197ATOM 1412 H8 LIG 1 55.414 39.686 53.143 1.00 0.00 LIG
2198ATOM 1413 H9 LIG 1 59.537 38.581 52.553 1.00 0.00 LIG
2199ATOM 1414 H10 LIG 1 58.379 38.100 54.309 1.00 0.00 LIG
2200TER
2201REMARK Energy: 18.5152
2202REMARK SimpleFitness: 18.5152
2203REMARK FullFitness: -309.72278
2204REMARK InterFull: -27.6441
2205REMARK IntraFull: 15.4873
2206REMARK solvFull: -397.331
2207REMARK surfFull: 99.765
2208REMARK extraFull: 0.0
2209REMARK deltaGcompsolvpol: -397.331
2210REMARK deltaGcompsolvnonpol: 99.765
2211REMARK deltaGprotsolvpol: -399.086
2212REMARK deltaGprotsolvnonpol: 100.807
2213REMARK deltaGligsolvpol: -10.8583
2214REMARK deltaGligsolvnonpol: 6.33664
2215REMARK deltaGvdw: -27.6441
2216REMARK deltaGelec: 0.0
2217REMARK deltaG: -6.531217
2218REMARK Cluster: 7
2219REMARK ClusterRank: 0
2220ATOM 1385 C1 LIG 1 61.936 50.520 45.646 1.00 0.00 LIG
2221ATOM 1386 C2 LIG 1 61.355 51.500 46.600 1.00 0.00 LIG
2222ATOM 1387 C3 LIG 1 59.752 49.318 45.755 1.00 0.00 LIG
2223ATOM 1388 C4 LIG 1 61.055 49.399 45.206 1.00 0.00 LIG
2224ATOM 1389 C5 LIG 1 58.899 48.272 45.389 1.00 0.00 LIG
2225ATOM 1390 C6 LIG 1 61.474 48.422 44.277 1.00 0.00 LIG
2226ATOM 1391 C7 LIG 1 59.345 47.320 44.470 1.00 0.00 LIG
2227ATOM 1392 C8 LIG 1 60.619 47.384 43.906 1.00 0.00 LIG
2228ATOM 1393 C9 LIG 1 60.083 51.338 47.018 1.00 0.00 LIG
2229ATOM 1394 C10 LIG 1 59.499 52.301 47.959 1.00 0.00 LIG
2230ATOM 1395 C11 LIG 1 59.139 51.888 49.254 1.00 0.00 LIG
2231ATOM 1396 C12 LIG 1 59.445 53.671 47.635 1.00 0.00 LIG
2232ATOM 1397 C13 LIG 1 58.774 52.830 50.220 1.00 0.00 LIG
2233ATOM 1398 C14 LIG 1 59.079 54.615 48.597 1.00 0.00 LIG
2234ATOM 1399 C15 LIG 1 58.760 54.182 49.882 1.00 0.00 LIG
2235ATOM 1400 O1 LIG 1 59.257 50.255 46.680 1.00 0.00 LIG
2236ATOM 1401 O2 LIG 1 58.514 46.283 44.117 1.00 0.00 LIG
2237ATOM 1402 O3 LIG 1 62.728 48.436 43.699 1.00 0.00 LIG
2238ATOM 1403 O4 LIG 1 63.081 50.645 45.236 1.00 0.00 LIG
2239ATOM 1404 O5 LIG 1 58.445 55.111 50.846 1.00 0.00 LIG
2240ATOM 1405 H1 LIG 1 61.972 52.338 46.901 1.00 0.00 LIG
2241ATOM 1406 H2 LIG 1 57.905 48.198 45.816 1.00 0.00 LIG
2242ATOM 1407 H3 LIG 1 60.950 46.632 43.197 1.00 0.00 LIG
2243ATOM 1408 H4 LIG 1 59.022 45.752 43.479 1.00 0.00 LIG
2244ATOM 1409 H5 LIG 1 63.173 49.213 44.088 1.00 0.00 LIG
2245ATOM 1410 H6 LIG 1 59.172 50.837 49.523 1.00 0.00 LIG
2246ATOM 1411 H7 LIG 1 59.704 54.011 46.638 1.00 0.00 LIG
2247ATOM 1412 H8 LIG 1 58.526 52.513 51.226 1.00 0.00 LIG
2248ATOM 1413 H9 LIG 1 59.062 55.667 48.338 1.00 0.00 LIG
2249ATOM 1414 H10 LIG 1 58.496 55.971 50.394 1.00 0.00 LIG
2250TER
2251REMARK Energy: 18.5128
2252REMARK SimpleFitness: 18.5128
2253REMARK FullFitness: -309.70892
2254REMARK InterFull: -27.5843
2255REMARK IntraFull: 15.4227
2256REMARK solvFull: -397.308
2257REMARK surfFull: 99.7607
2258REMARK extraFull: 0.0
2259REMARK deltaGcompsolvpol: -397.308
2260REMARK deltaGcompsolvnonpol: 99.7607
2261REMARK deltaGprotsolvpol: -399.086
2262REMARK deltaGprotsolvnonpol: 100.807
2263REMARK deltaGligsolvpol: -10.8597
2264REMARK deltaGligsolvnonpol: 6.33842
2265REMARK deltaGvdw: -27.5843
2266REMARK deltaGelec: 0.0
2267REMARK deltaG: -6.524643
2268REMARK Cluster: 7
2269REMARK ClusterRank: 1
2270ATOM 1385 C1 LIG 1 61.950 50.493 45.652 1.00 0.00 LIG
2271ATOM 1386 C2 LIG 1 61.375 51.480 46.604 1.00 0.00 LIG
2272ATOM 1387 C3 LIG 1 59.755 49.312 45.756 1.00 0.00 LIG
2273ATOM 1388 C4 LIG 1 61.061 49.379 45.212 1.00 0.00 LIG
2274ATOM 1389 C5 LIG 1 58.889 48.280 45.382 1.00 0.00 LIG
2275ATOM 1390 C6 LIG 1 61.471 48.400 44.282 1.00 0.00 LIG
2276ATOM 1391 C7 LIG 1 59.326 47.328 44.459 1.00 0.00 LIG
2277ATOM 1392 C8 LIG 1 60.603 47.376 43.901 1.00 0.00 LIG
2278ATOM 1393 C9 LIG 1 60.103 51.327 47.022 1.00 0.00 LIG
2279ATOM 1394 C10 LIG 1 59.525 52.292 47.965 1.00 0.00 LIG
2280ATOM 1395 C11 LIG 1 59.166 51.879 49.260 1.00 0.00 LIG
2281ATOM 1396 C12 LIG 1 59.458 53.659 47.636 1.00 0.00 LIG
2282ATOM 1397 C13 LIG 1 58.784 52.819 50.220 1.00 0.00 LIG
2283ATOM 1398 C14 LIG 1 59.072 54.602 48.592 1.00 0.00 LIG
2284ATOM 1399 C15 LIG 1 58.752 54.170 49.878 1.00 0.00 LIG
2285ATOM 1400 O1 LIG 1 59.267 50.252 46.681 1.00 0.00 LIG
2286ATOM 1401 O2 LIG 1 58.479 46.308 44.093 1.00 0.00 LIG
2287ATOM 1402 O3 LIG 1 62.730 48.397 43.713 1.00 0.00 LIG
2288ATOM 1403 O4 LIG 1 63.096 50.609 45.243 1.00 0.00 LIG
2289ATOM 1404 O5 LIG 1 58.418 55.098 50.837 1.00 0.00 LIG
2290ATOM 1405 H1 LIG 1 62.000 52.312 46.906 1.00 0.00 LIG
2291ATOM 1406 H2 LIG 1 57.892 48.219 45.804 1.00 0.00 LIG
2292ATOM 1407 H3 LIG 1 60.926 46.623 43.189 1.00 0.00 LIG
2293ATOM 1408 H4 LIG 1 58.977 45.779 43.447 1.00 0.00 LIG
2294ATOM 1409 H5 LIG 1 63.184 49.166 44.109 1.00 0.00 LIG
2295ATOM 1410 H6 LIG 1 59.211 50.829 49.534 1.00 0.00 LIG
2296ATOM 1411 H7 LIG 1 59.718 54.000 46.639 1.00 0.00 LIG
2297ATOM 1412 H8 LIG 1 58.535 52.504 51.227 1.00 0.00 LIG
2298ATOM 1413 H9 LIG 1 59.041 55.653 48.330 1.00 0.00 LIG
2299ATOM 1414 H10 LIG 1 58.456 55.956 50.381 1.00 0.00 LIG
2300TER
2301REMARK Energy: 19.4482
2302REMARK SimpleFitness: 19.4482
2303REMARK FullFitness: -306.4182
2304REMARK InterFull: -24.3735
2305REMARK IntraFull: 15.0774
2306REMARK solvFull: -396.908
2307REMARK surfFull: 99.7859
2308REMARK extraFull: 0.0
2309REMARK deltaGcompsolvpol: -396.908
2310REMARK deltaGcompsolvnonpol: 99.7859
2311REMARK deltaGprotsolvpol: -399.086
2312REMARK deltaGprotsolvnonpol: 100.807
2313REMARK deltaGligsolvpol: -10.7804
2314REMARK deltaGligsolvnonpol: 6.32172
2315REMARK deltaGvdw: -24.3735
2316REMARK deltaGelec: 0.0
2317REMARK deltaG: -6.1973095
2318REMARK Cluster: 7
2319REMARK ClusterRank: 2
2320ATOM 1385 C1 LIG 1 61.888 50.510 45.391 1.00 0.00 LIG
2321ATOM 1386 C2 LIG 1 61.330 51.508 46.342 1.00 0.00 LIG
2322ATOM 1387 C3 LIG 1 59.756 49.246 45.672 1.00 0.00 LIG
2323ATOM 1388 C4 LIG 1 61.024 49.343 45.049 1.00 0.00 LIG
2324ATOM 1389 C5 LIG 1 58.909 48.173 45.384 1.00 0.00 LIG
2325ATOM 1390 C6 LIG 1 61.416 48.347 44.129 1.00 0.00 LIG
2326ATOM 1391 C7 LIG 1 59.328 47.205 44.469 1.00 0.00 LIG
2327ATOM 1392 C8 LIG 1 60.568 47.279 43.835 1.00 0.00 LIG
2328ATOM 1393 C9 LIG 1 60.100 51.311 46.859 1.00 0.00 LIG
2329ATOM 1394 C10 LIG 1 59.554 52.264 47.836 1.00 0.00 LIG
2330ATOM 1395 C11 LIG 1 59.202 51.826 49.126 1.00 0.00 LIG
2331ATOM 1396 C12 LIG 1 59.468 53.637 47.532 1.00 0.00 LIG
2332ATOM 1397 C13 LIG 1 58.806 52.744 50.103 1.00 0.00 LIG
2333ATOM 1398 C14 LIG 1 59.068 54.557 48.504 1.00 0.00 LIG
2334ATOM 1399 C15 LIG 1 58.752 54.100 49.781 1.00 0.00 LIG
2335ATOM 1400 O1 LIG 1 59.289 50.194 46.600 1.00 0.00 LIG
2336ATOM 1401 O2 LIG 1 58.504 46.138 44.198 1.00 0.00 LIG
2337ATOM 1402 O3 LIG 1 62.639 48.370 43.486 1.00 0.00 LIG
2338ATOM 1403 O4 LIG 1 63.001 50.656 44.908 1.00 0.00 LIG
2339ATOM 1404 O5 LIG 1 58.392 55.007 50.751 1.00 0.00 LIG
2340ATOM 1405 H1 LIG 1 61.938 52.372 46.578 1.00 0.00 LIG
2341ATOM 1406 H2 LIG 1 57.943 48.089 45.869 1.00 0.00 LIG
2342ATOM 1407 H3 LIG 1 60.877 46.512 43.132 1.00 0.00 LIG
2343ATOM 1408 H4 LIG 1 58.991 45.595 43.555 1.00 0.00 LIG
2344ATOM 1409 H5 LIG 1 63.083 49.172 43.825 1.00 0.00 LIG
2345ATOM 1410 H6 LIG 1 59.259 50.772 49.382 1.00 0.00 LIG
2346ATOM 1411 H7 LIG 1 59.720 53.999 46.539 1.00 0.00 LIG
2347ATOM 1412 H8 LIG 1 58.562 52.402 51.102 1.00 0.00 LIG
2348ATOM 1413 H9 LIG 1 59.015 55.613 48.263 1.00 0.00 LIG
2349ATOM 1414 H10 LIG 1 58.196 54.471 51.537 1.00 0.00 LIG
2350TER
2351REMARK Energy: 19.477
2352REMARK SimpleFitness: 19.477
2353REMARK FullFitness: -306.2007
2354REMARK InterFull: -24.2142
2355REMARK IntraFull: 15.0203
2356REMARK solvFull: -396.755
2357REMARK surfFull: 99.7482
2358REMARK extraFull: 0.0
2359REMARK deltaGcompsolvpol: -396.755
2360REMARK deltaGcompsolvnonpol: 99.7482
2361REMARK deltaGprotsolvpol: -399.086
2362REMARK deltaGprotsolvnonpol: 100.807
2363REMARK deltaGligsolvpol: -10.7732
2364REMARK deltaGligsolvnonpol: 6.31015
2365REMARK deltaGvdw: -24.2142
2366REMARK deltaGelec: 0.0
2367REMARK deltaG: -6.1757894
2368REMARK Cluster: 7
2369REMARK ClusterRank: 3
2370ATOM 1385 C1 LIG 1 61.964 50.599 45.548 1.00 0.00 LIG
2371ATOM 1386 C2 LIG 1 61.408 51.598 46.497 1.00 0.00 LIG
2372ATOM 1387 C3 LIG 1 59.802 49.375 45.776 1.00 0.00 LIG
2373ATOM 1388 C4 LIG 1 61.085 49.452 45.180 1.00 0.00 LIG
2374ATOM 1389 C5 LIG 1 58.939 48.322 45.456 1.00 0.00 LIG
2375ATOM 1390 C6 LIG 1 61.475 48.460 44.255 1.00 0.00 LIG
2376ATOM 1391 C7 LIG 1 59.354 47.362 44.532 1.00 0.00 LIG
2377ATOM 1392 C8 LIG 1 60.609 47.418 43.924 1.00 0.00 LIG
2378ATOM 1393 C9 LIG 1 60.162 51.427 46.983 1.00 0.00 LIG
2379ATOM 1394 C10 LIG 1 59.615 52.391 47.950 1.00 0.00 LIG
2380ATOM 1395 C11 LIG 1 59.626 53.773 47.675 1.00 0.00 LIG
2381ATOM 1396 C12 LIG 1 59.161 51.949 49.206 1.00 0.00 LIG
2382ATOM 1397 C13 LIG 1 59.226 54.695 48.644 1.00 0.00 LIG
2383ATOM 1398 C14 LIG 1 58.760 52.869 50.179 1.00 0.00 LIG
2384ATOM 1399 C15 LIG 1 58.805 54.231 49.887 1.00 0.00 LIG
2385ATOM 1400 O1 LIG 1 59.336 50.325 46.702 1.00 0.00 LIG
2386ATOM 1401 O2 LIG 1 58.511 46.322 44.219 1.00 0.00 LIG
2387ATOM 1402 O3 LIG 1 62.714 48.460 43.643 1.00 0.00 LIG
2388ATOM 1403 O4 LIG 1 63.087 50.731 45.082 1.00 0.00 LIG
2389ATOM 1404 O5 LIG 1 58.439 55.137 50.854 1.00 0.00 LIG
2390ATOM 1405 H1 LIG 1 62.029 52.450 46.750 1.00 0.00 LIG
2391ATOM 1406 H2 LIG 1 57.961 48.251 45.920 1.00 0.00 LIG
2392ATOM 1407 H3 LIG 1 60.914 46.658 43.213 1.00 0.00 LIG
2393ATOM 1408 H4 LIG 1 58.992 45.790 43.561 1.00 0.00 LIG
2394ATOM 1409 H5 LIG 1 63.171 49.244 44.006 1.00 0.00 LIG
2395ATOM 1410 H6 LIG 1 59.955 54.141 46.708 1.00 0.00 LIG
2396ATOM 1411 H7 LIG 1 59.144 50.889 49.441 1.00 0.00 LIG
2397ATOM 1412 H8 LIG 1 59.250 55.757 48.428 1.00 0.00 LIG
2398ATOM 1413 H9 LIG 1 58.438 52.522 51.155 1.00 0.00 LIG
2399ATOM 1414 H10 LIG 1 58.144 54.598 51.607 1.00 0.00 LIG
2400TER
2401REMARK Energy: 19.5294
2402REMARK SimpleFitness: 19.5294
2403REMARK FullFitness: -306.128
2404REMARK InterFull: -23.9421
2405REMARK IntraFull: 14.9236
2406REMARK solvFull: -396.836
2407REMARK surfFull: 99.7265
2408REMARK extraFull: 0.0
2409REMARK deltaGcompsolvpol: -396.836
2410REMARK deltaGcompsolvnonpol: 99.7265
2411REMARK deltaGprotsolvpol: -399.086
2412REMARK deltaGprotsolvnonpol: 100.807
2413REMARK deltaGligsolvpol: -10.7748
2414REMARK deltaGligsolvnonpol: 6.30721
2415REMARK deltaGvdw: -23.9421
2416REMARK deltaGelec: 0.0
2417REMARK deltaG: -6.156682
2418REMARK Cluster: 7
2419REMARK ClusterRank: 4
2420ATOM 1385 C1 LIG 1 62.042 50.552 45.557 1.00 0.00 LIG
2421ATOM 1386 C2 LIG 1 61.496 51.562 46.502 1.00 0.00 LIG
2422ATOM 1387 C3 LIG 1 59.848 49.381 45.747 1.00 0.00 LIG
2423ATOM 1388 C4 LIG 1 61.140 49.430 45.168 1.00 0.00 LIG
2424ATOM 1389 C5 LIG 1 58.968 48.345 45.417 1.00 0.00 LIG
2425ATOM 1390 C6 LIG 1 61.522 48.429 44.250 1.00 0.00 LIG
2426ATOM 1391 C7 LIG 1 59.377 47.372 44.505 1.00 0.00 LIG
2427ATOM 1392 C8 LIG 1 60.641 47.401 43.913 1.00 0.00 LIG
2428ATOM 1393 C9 LIG 1 60.240 51.417 46.971 1.00 0.00 LIG
2429ATOM 1394 C10 LIG 1 59.703 52.385 47.940 1.00 0.00 LIG
2430ATOM 1395 C11 LIG 1 59.199 51.942 49.178 1.00 0.00 LIG
2431ATOM 1396 C12 LIG 1 59.750 53.769 47.679 1.00 0.00 LIG
2432ATOM 1397 C13 LIG 1 58.782 52.861 50.145 1.00 0.00 LIG
2433ATOM 1398 C14 LIG 1 59.333 54.691 48.641 1.00 0.00 LIG
2434ATOM 1399 C15 LIG 1 58.861 54.225 49.866 1.00 0.00 LIG
2435ATOM 1400 O1 LIG 1 59.390 50.339 46.668 1.00 0.00 LIG
2436ATOM 1401 O2 LIG 1 58.518 46.346 44.188 1.00 0.00 LIG
2437ATOM 1402 O3 LIG 1 62.767 48.408 43.651 1.00 0.00 LIG
2438ATOM 1403 O4 LIG 1 63.175 50.658 45.111 1.00 0.00 LIG
2439ATOM 1404 O5 LIG 1 58.475 55.131 50.826 1.00 0.00 LIG
2440ATOM 1405 H1 LIG 1 62.134 52.395 46.768 1.00 0.00 LIG
2441ATOM 1406 H2 LIG 1 57.983 48.295 45.868 1.00 0.00 LIG
2442ATOM 1407 H3 LIG 1 60.942 46.631 43.211 1.00 0.00 LIG
2443ATOM 1408 H4 LIG 1 58.997 45.798 43.543 1.00 0.00 LIG
2444ATOM 1409 H5 LIG 1 63.233 49.184 44.019 1.00 0.00 LIG
2445ATOM 1410 H6 LIG 1 59.154 50.881 49.403 1.00 0.00 LIG
2446ATOM 1411 H7 LIG 1 60.117 54.137 46.726 1.00 0.00 LIG
2447ATOM 1412 H8 LIG 1 58.419 52.513 51.105 1.00 0.00 LIG
2448ATOM 1413 H9 LIG 1 59.383 55.754 48.433 1.00 0.00 LIG
2449ATOM 1414 H10 LIG 1 58.157 54.590 51.568 1.00 0.00 LIG
2450TER
2451REMARK Energy: 22.2844
2452REMARK SimpleFitness: 22.2844
2453REMARK FullFitness: -302.29028
2454REMARK InterFull: -21.7137
2455REMARK IntraFull: 16.1738
2456REMARK solvFull: -396.565
2457REMARK surfFull: 99.8146
2458REMARK extraFull: 0.0
2459REMARK deltaGcompsolvpol: -396.565
2460REMARK deltaGcompsolvnonpol: 99.8146
2461REMARK deltaGprotsolvpol: -399.086
2462REMARK deltaGprotsolvnonpol: 100.807
2463REMARK deltaGligsolvpol: -10.8405
2464REMARK deltaGligsolvnonpol: 6.37888
2465REMARK deltaGvdw: -21.7137
2466REMARK deltaGelec: 0.0
2467REMARK deltaG: -5.9237156
2468REMARK Cluster: 7
2469REMARK ClusterRank: 5
2470ATOM 1385 C1 LIG 1 62.631 50.139 46.895 1.00 0.00 LIG
2471ATOM 1386 C2 LIG 1 61.752 50.881 47.835 1.00 0.00 LIG
2472ATOM 1387 C3 LIG 1 60.653 49.975 45.383 1.00 0.00 LIG
2473ATOM 1388 C4 LIG 1 62.019 49.679 45.613 1.00 0.00 LIG
2474ATOM 1389 C5 LIG 1 60.017 49.515 44.226 1.00 0.00 LIG
2475ATOM 1390 C6 LIG 1 62.730 48.924 44.656 1.00 0.00 LIG
2476ATOM 1391 C7 LIG 1 60.745 48.761 43.306 1.00 0.00 LIG
2477ATOM 1392 C8 LIG 1 62.094 48.461 43.502 1.00 0.00 LIG
2478ATOM 1393 C9 LIG 1 60.486 51.161 47.465 1.00 0.00 LIG
2479ATOM 1394 C10 LIG 1 59.717 52.142 48.232 1.00 0.00 LIG
2480ATOM 1395 C11 LIG 1 59.583 53.455 47.744 1.00 0.00 LIG
2481ATOM 1396 C12 LIG 1 59.307 51.848 49.544 1.00 0.00 LIG
2482ATOM 1397 C13 LIG 1 59.093 54.470 48.569 1.00 0.00 LIG
2483ATOM 1398 C14 LIG 1 58.801 52.857 50.366 1.00 0.00 LIG
2484ATOM 1399 C15 LIG 1 58.722 54.159 49.876 1.00 0.00 LIG
2485ATOM 1400 O1 LIG 1 59.884 50.750 46.267 1.00 0.00 LIG
2486ATOM 1401 O2 LIG 1 60.115 48.308 42.169 1.00 0.00 LIG
2487ATOM 1402 O3 LIG 1 64.069 48.617 44.800 1.00 0.00 LIG
2488ATOM 1403 O4 LIG 1 63.798 49.906 47.172 1.00 0.00 LIG
2489ATOM 1404 O5 LIG 1 58.300 55.164 50.711 1.00 0.00 LIG
2490ATOM 1405 H1 LIG 1 62.185 51.220 48.769 1.00 0.00 LIG
2491ATOM 1406 H2 LIG 1 58.972 49.740 44.042 1.00 0.00 LIG
2492ATOM 1407 H3 LIG 1 62.645 47.879 42.771 1.00 0.00 LIG
2493ATOM 1408 H4 LIG 1 60.795 47.818 41.676 1.00 0.00 LIG
2494ATOM 1409 H5 LIG 1 64.320 48.998 45.665 1.00 0.00 LIG
2495ATOM 1410 H6 LIG 1 59.890 53.702 46.732 1.00 0.00 LIG
2496ATOM 1411 H7 LIG 1 59.401 50.839 49.934 1.00 0.00 LIG
2497ATOM 1412 H8 LIG 1 59.021 55.486 48.198 1.00 0.00 LIG
2498ATOM 1413 H9 LIG 1 58.507 52.628 51.384 1.00 0.00 LIG
2499ATOM 1414 H10 LIG 1 58.074 54.722 51.547 1.00 0.00 LIG
2500TER
2501REMARK Energy: 19.5427
2502REMARK SimpleFitness: 19.5427
2503REMARK FullFitness: -309.5581
2504REMARK InterFull: -25.1195
2505REMARK IntraFull: 15.3056
2506REMARK solvFull: -399.315
2507REMARK surfFull: 99.5708
2508REMARK extraFull: 0.0
2509REMARK deltaGcompsolvpol: -399.315
2510REMARK deltaGcompsolvnonpol: 99.5708
2511REMARK deltaGprotsolvpol: -399.086
2512REMARK deltaGprotsolvnonpol: 100.807
2513REMARK deltaGligsolvpol: -10.7815
2514REMARK deltaGligsolvnonpol: 6.29903
2515REMARK deltaGvdw: -25.1195
2516REMARK deltaGelec: 0.0
2517REMARK deltaG: -6.4333243
2518REMARK Cluster: 8
2519REMARK ClusterRank: 0
2520ATOM 1385 C1 LIG 1 50.434 47.753 50.184 1.00 0.00 LIG
2521ATOM 1386 C2 LIG 1 49.127 48.014 49.524 1.00 0.00 LIG
2522ATOM 1387 C3 LIG 1 49.658 45.403 50.493 1.00 0.00 LIG
2523ATOM 1388 C4 LIG 1 50.709 46.347 50.597 1.00 0.00 LIG
2524ATOM 1389 C5 LIG 1 49.853 44.082 50.909 1.00 0.00 LIG
2525ATOM 1390 C6 LIG 1 51.962 45.931 51.096 1.00 0.00 LIG
2526ATOM 1391 C7 LIG 1 51.096 43.712 51.427 1.00 0.00 LIG
2527ATOM 1392 C8 LIG 1 52.157 44.614 51.517 1.00 0.00 LIG
2528ATOM 1393 C9 LIG 1 48.250 47.000 49.372 1.00 0.00 LIG
2529ATOM 1394 C10 LIG 1 47.030 47.178 48.566 1.00 0.00 LIG
2530ATOM 1395 C11 LIG 1 47.078 47.807 47.305 1.00 0.00 LIG
2531ATOM 1396 C12 LIG 1 45.791 46.703 49.036 1.00 0.00 LIG
2532ATOM 1397 C13 LIG 1 45.918 47.983 46.548 1.00 0.00 LIG
2533ATOM 1398 C14 LIG 1 44.625 46.879 48.286 1.00 0.00 LIG
2534ATOM 1399 C15 LIG 1 44.704 47.522 47.052 1.00 0.00 LIG
2535ATOM 1400 O1 LIG 1 48.412 45.718 49.927 1.00 0.00 LIG
2536ATOM 1401 O2 LIG 1 51.278 42.423 51.869 1.00 0.00 LIG
2537ATOM 1402 O3 LIG 1 53.046 46.781 51.168 1.00 0.00 LIG
2538ATOM 1403 O4 LIG 1 51.274 48.633 50.305 1.00 0.00 LIG
2539ATOM 1404 O5 LIG 1 43.557 47.709 46.314 1.00 0.00 LIG
2540ATOM 1405 H1 LIG 1 48.961 49.001 49.110 1.00 0.00 LIG
2541ATOM 1406 H2 LIG 1 49.052 43.355 50.834 1.00 0.00 LIG
2542ATOM 1407 H3 LIG 1 53.120 44.302 51.907 1.00 0.00 LIG
2543ATOM 1408 H4 LIG 1 52.192 42.389 52.201 1.00 0.00 LIG
2544ATOM 1409 H5 LIG 1 52.707 47.641 50.849 1.00 0.00 LIG
2545ATOM 1410 H6 LIG 1 48.020 48.169 46.907 1.00 0.00 LIG
2546ATOM 1411 H7 LIG 1 45.725 46.206 49.998 1.00 0.00 LIG
2547ATOM 1412 H8 LIG 1 45.965 48.478 45.584 1.00 0.00 LIG
2548ATOM 1413 H9 LIG 1 43.676 46.520 48.668 1.00 0.00 LIG
2549ATOM 1414 H10 LIG 1 42.847 47.294 46.834 1.00 0.00 LIG
2550TER
2551REMARK Energy: 19.5315
2552REMARK SimpleFitness: 19.5315
2553REMARK FullFitness: -309.547
2554REMARK InterFull: -25.0838
2555REMARK IntraFull: 15.2559
2556REMARK solvFull: -399.279
2557REMARK surfFull: 99.5599
2558REMARK extraFull: 0.0
2559REMARK deltaGcompsolvpol: -399.279
2560REMARK deltaGcompsolvnonpol: 99.5599
2561REMARK deltaGprotsolvpol: -399.086
2562REMARK deltaGprotsolvnonpol: 100.807
2563REMARK deltaGligsolvpol: -10.7783
2564REMARK deltaGligsolvnonpol: 6.29952
2565REMARK deltaGvdw: -25.0838
2566REMARK deltaGelec: 0.0
2567REMARK deltaG: -6.429017
2568REMARK Cluster: 8
2569REMARK ClusterRank: 1
2570ATOM 1385 C1 LIG 1 50.421 47.749 50.182 1.00 0.00 LIG
2571ATOM 1386 C2 LIG 1 49.119 48.010 49.514 1.00 0.00 LIG
2572ATOM 1387 C3 LIG 1 49.645 45.399 50.487 1.00 0.00 LIG
2573ATOM 1388 C4 LIG 1 50.694 46.343 50.599 1.00 0.00 LIG
2574ATOM 1389 C5 LIG 1 49.838 44.077 50.901 1.00 0.00 LIG
2575ATOM 1390 C6 LIG 1 51.944 45.927 51.106 1.00 0.00 LIG
2576ATOM 1391 C7 LIG 1 51.078 43.706 51.426 1.00 0.00 LIG
2577ATOM 1392 C8 LIG 1 52.138 44.610 51.525 1.00 0.00 LIG
2578ATOM 1393 C9 LIG 1 48.241 46.996 49.362 1.00 0.00 LIG
2579ATOM 1394 C10 LIG 1 47.016 47.180 48.565 1.00 0.00 LIG
2580ATOM 1395 C11 LIG 1 47.057 47.803 47.302 1.00 0.00 LIG
2581ATOM 1396 C12 LIG 1 45.777 46.722 49.052 1.00 0.00 LIG
2582ATOM 1397 C13 LIG 1 45.890 47.992 46.558 1.00 0.00 LIG
2583ATOM 1398 C14 LIG 1 44.604 46.911 48.316 1.00 0.00 LIG
2584ATOM 1399 C15 LIG 1 44.676 47.550 47.079 1.00 0.00 LIG
2585ATOM 1400 O1 LIG 1 48.401 45.714 49.917 1.00 0.00 LIG
2586ATOM 1401 O2 LIG 1 51.259 42.416 51.865 1.00 0.00 LIG
2587ATOM 1402 O3 LIG 1 53.025 46.780 51.196 1.00 0.00 LIG
2588ATOM 1403 O4 LIG 1 51.261 48.629 50.307 1.00 0.00 LIG
2589ATOM 1404 O5 LIG 1 43.522 47.751 46.356 1.00 0.00 LIG
2590ATOM 1405 H1 LIG 1 48.954 48.997 49.100 1.00 0.00 LIG
2591ATOM 1406 H2 LIG 1 49.038 43.349 50.819 1.00 0.00 LIG
2592ATOM 1407 H3 LIG 1 53.097 44.298 51.922 1.00 0.00 LIG
2593ATOM 1408 H4 LIG 1 52.171 42.381 52.200 1.00 0.00 LIG
2594ATOM 1409 H5 LIG 1 52.687 47.641 50.880 1.00 0.00 LIG
2595ATOM 1410 H6 LIG 1 47.999 48.152 46.892 1.00 0.00 LIG
2596ATOM 1411 H7 LIG 1 45.717 46.228 50.016 1.00 0.00 LIG
2597ATOM 1412 H8 LIG 1 45.931 48.482 45.592 1.00 0.00 LIG
2598ATOM 1413 H9 LIG 1 43.655 46.566 48.711 1.00 0.00 LIG
2599ATOM 1414 H10 LIG 1 42.814 47.349 46.887 1.00 0.00 LIG
2600TER
2601REMARK Energy: 19.5315
2602REMARK SimpleFitness: 19.5315
2603REMARK FullFitness: -309.547
2604REMARK InterFull: -25.0838
2605REMARK IntraFull: 15.2559
2606REMARK solvFull: -399.279
2607REMARK surfFull: 99.5599
2608REMARK extraFull: 0.0
2609REMARK deltaGcompsolvpol: -399.279
2610REMARK deltaGcompsolvnonpol: 99.5599
2611REMARK deltaGprotsolvpol: -399.086
2612REMARK deltaGprotsolvnonpol: 100.807
2613REMARK deltaGligsolvpol: -10.7783
2614REMARK deltaGligsolvnonpol: 6.29952
2615REMARK deltaGvdw: -25.0838
2616REMARK deltaGelec: 0.0
2617REMARK deltaG: -6.429017
2618REMARK Cluster: 8
2619REMARK ClusterRank: 2
2620ATOM 1385 C1 LIG 1 50.421 47.749 50.182 1.00 0.00 LIG
2621ATOM 1386 C2 LIG 1 49.119 48.010 49.514 1.00 0.00 LIG
2622ATOM 1387 C3 LIG 1 49.645 45.399 50.487 1.00 0.00 LIG
2623ATOM 1388 C4 LIG 1 50.694 46.343 50.599 1.00 0.00 LIG
2624ATOM 1389 C5 LIG 1 49.838 44.077 50.901 1.00 0.00 LIG
2625ATOM 1390 C6 LIG 1 51.944 45.927 51.106 1.00 0.00 LIG
2626ATOM 1391 C7 LIG 1 51.078 43.706 51.426 1.00 0.00 LIG
2627ATOM 1392 C8 LIG 1 52.138 44.610 51.525 1.00 0.00 LIG
2628ATOM 1393 C9 LIG 1 48.241 46.996 49.362 1.00 0.00 LIG
2629ATOM 1394 C10 LIG 1 47.016 47.180 48.565 1.00 0.00 LIG
2630ATOM 1395 C11 LIG 1 47.057 47.803 47.302 1.00 0.00 LIG
2631ATOM 1396 C12 LIG 1 45.777 46.722 49.052 1.00 0.00 LIG
2632ATOM 1397 C13 LIG 1 45.890 47.992 46.558 1.00 0.00 LIG
2633ATOM 1398 C14 LIG 1 44.604 46.911 48.316 1.00 0.00 LIG
2634ATOM 1399 C15 LIG 1 44.676 47.550 47.079 1.00 0.00 LIG
2635ATOM 1400 O1 LIG 1 48.401 45.714 49.917 1.00 0.00 LIG
2636ATOM 1401 O2 LIG 1 51.259 42.416 51.865 1.00 0.00 LIG
2637ATOM 1402 O3 LIG 1 53.025 46.780 51.196 1.00 0.00 LIG
2638ATOM 1403 O4 LIG 1 51.261 48.629 50.307 1.00 0.00 LIG
2639ATOM 1404 O5 LIG 1 43.522 47.751 46.356 1.00 0.00 LIG
2640ATOM 1405 H1 LIG 1 48.954 48.997 49.100 1.00 0.00 LIG
2641ATOM 1406 H2 LIG 1 49.038 43.349 50.819 1.00 0.00 LIG
2642ATOM 1407 H3 LIG 1 53.097 44.298 51.922 1.00 0.00 LIG
2643ATOM 1408 H4 LIG 1 52.171 42.381 52.200 1.00 0.00 LIG
2644ATOM 1409 H5 LIG 1 52.687 47.641 50.880 1.00 0.00 LIG
2645ATOM 1410 H6 LIG 1 47.999 48.152 46.892 1.00 0.00 LIG
2646ATOM 1411 H7 LIG 1 45.717 46.228 50.016 1.00 0.00 LIG
2647ATOM 1412 H8 LIG 1 45.931 48.482 45.592 1.00 0.00 LIG
2648ATOM 1413 H9 LIG 1 43.655 46.566 48.711 1.00 0.00 LIG
2649ATOM 1414 H10 LIG 1 42.814 47.349 46.887 1.00 0.00 LIG
2650TER
2651REMARK Energy: 19.5334
2652REMARK SimpleFitness: 19.5334
2653REMARK FullFitness: -309.5443
2654REMARK InterFull: -25.077
2655REMARK IntraFull: 15.2576
2656REMARK solvFull: -399.284
2657REMARK surfFull: 99.5591
2658REMARK extraFull: 0.0
2659REMARK deltaGcompsolvpol: -399.284
2660REMARK deltaGcompsolvnonpol: 99.5591
2661REMARK deltaGprotsolvpol: -399.086
2662REMARK deltaGprotsolvnonpol: 100.807
2663REMARK deltaGligsolvpol: -10.7788
2664REMARK deltaGligsolvnonpol: 6.29984
2665REMARK deltaGvdw: -25.077
2666REMARK deltaGelec: 0.0
2667REMARK deltaG: -6.4287553
2668REMARK Cluster: 8
2669REMARK ClusterRank: 3
2670ATOM 1385 C1 LIG 1 50.413 47.747 50.178 1.00 0.00 LIG
2671ATOM 1386 C2 LIG 1 49.113 48.010 49.506 1.00 0.00 LIG
2672ATOM 1387 C3 LIG 1 49.631 45.399 50.482 1.00 0.00 LIG
2673ATOM 1388 C4 LIG 1 50.682 46.341 50.596 1.00 0.00 LIG
2674ATOM 1389 C5 LIG 1 49.820 44.077 50.899 1.00 0.00 LIG
2675ATOM 1390 C6 LIG 1 51.930 45.923 51.106 1.00 0.00 LIG
2676ATOM 1391 C7 LIG 1 51.058 43.704 51.426 1.00 0.00 LIG
2677ATOM 1392 C8 LIG 1 52.120 44.605 51.527 1.00 0.00 LIG
2678ATOM 1393 C9 LIG 1 48.233 46.998 49.353 1.00 0.00 LIG
2679ATOM 1394 C10 LIG 1 47.010 47.184 48.554 1.00 0.00 LIG
2680ATOM 1395 C11 LIG 1 47.055 47.805 47.290 1.00 0.00 LIG
2681ATOM 1396 C12 LIG 1 45.769 46.733 49.040 1.00 0.00 LIG
2682ATOM 1397 C13 LIG 1 45.890 47.998 46.545 1.00 0.00 LIG
2683ATOM 1398 C14 LIG 1 44.598 46.926 48.303 1.00 0.00 LIG
2684ATOM 1399 C15 LIG 1 44.673 47.561 47.065 1.00 0.00 LIG
2685ATOM 1400 O1 LIG 1 48.389 45.717 49.909 1.00 0.00 LIG
2686ATOM 1401 O2 LIG 1 51.234 42.414 51.868 1.00 0.00 LIG
2687ATOM 1402 O3 LIG 1 53.013 46.773 51.198 1.00 0.00 LIG
2688ATOM 1403 O4 LIG 1 51.255 48.625 50.304 1.00 0.00 LIG
2689ATOM 1404 O5 LIG 1 43.521 47.767 46.340 1.00 0.00 LIG
2690ATOM 1405 H1 LIG 1 48.951 48.997 49.091 1.00 0.00 LIG
2691ATOM 1406 H2 LIG 1 49.019 43.351 50.816 1.00 0.00 LIG
2692ATOM 1407 H3 LIG 1 53.078 44.292 51.928 1.00 0.00 LIG
2693ATOM 1408 H4 LIG 1 52.146 42.378 52.206 1.00 0.00 LIG
2694ATOM 1409 H5 LIG 1 52.677 47.635 50.881 1.00 0.00 LIG
2695ATOM 1410 H6 LIG 1 47.999 48.150 46.880 1.00 0.00 LIG
2696ATOM 1411 H7 LIG 1 45.705 46.241 50.005 1.00 0.00 LIG
2697ATOM 1412 H8 LIG 1 45.934 48.486 45.578 1.00 0.00 LIG
2698ATOM 1413 H9 LIG 1 43.646 46.585 48.697 1.00 0.00 LIG
2699ATOM 1414 H10 LIG 1 42.810 47.370 46.871 1.00 0.00 LIG
2700TER
2701REMARK Energy: 22.4474
2702REMARK SimpleFitness: 22.4474
2703REMARK FullFitness: -308.3109
2704REMARK InterFull: -21.7963
2705REMARK IntraFull: 15.6276
2706REMARK solvFull: -401.414
2707REMARK surfFull: 99.2718
2708REMARK extraFull: 0.0
2709REMARK deltaGcompsolvpol: -401.414
2710REMARK deltaGcompsolvnonpol: 99.2718
2711REMARK deltaGprotsolvpol: -399.086
2712REMARK deltaGprotsolvnonpol: 100.807
2713REMARK deltaGligsolvpol: -10.8095
2714REMARK deltaGligsolvnonpol: 6.23932
2715REMARK deltaGvdw: -21.7963
2716REMARK deltaGelec: 0.0
2717REMARK deltaG: -6.2683325
2718REMARK Cluster: 8
2719REMARK ClusterRank: 4
2720ATOM 1385 C1 LIG 1 51.916 46.362 50.920 1.00 0.00 LIG
2721ATOM 1386 C2 LIG 1 50.651 46.975 50.427 1.00 0.00 LIG
2722ATOM 1387 C3 LIG 1 50.635 44.238 51.165 1.00 0.00 LIG
2723ATOM 1388 C4 LIG 1 51.853 44.934 51.351 1.00 0.00 LIG
2724ATOM 1389 C5 LIG 1 50.484 42.934 51.643 1.00 0.00 LIG
2725ATOM 1390 C6 LIG 1 52.915 44.284 52.015 1.00 0.00 LIG
2726ATOM 1391 C7 LIG 1 51.552 42.326 52.303 1.00 0.00 LIG
2727ATOM 1392 C8 LIG 1 52.769 42.980 52.492 1.00 0.00 LIG
2728ATOM 1393 C9 LIG 1 49.564 46.196 50.233 1.00 0.00 LIG
2729ATOM 1394 C10 LIG 1 48.374 46.697 49.500 1.00 0.00 LIG
2730ATOM 1395 C11 LIG 1 48.494 47.646 48.461 1.00 0.00 LIG
2731ATOM 1396 C12 LIG 1 47.114 46.093 49.694 1.00 0.00 LIG
2732ATOM 1397 C13 LIG 1 47.418 47.946 47.624 1.00 0.00 LIG
2733ATOM 1398 C14 LIG 1 46.027 46.396 48.872 1.00 0.00 LIG
2734ATOM 1399 C15 LIG 1 46.196 47.314 47.839 1.00 0.00 LIG
2735ATOM 1400 O1 LIG 1 49.506 44.830 50.576 1.00 0.00 LIG
2736ATOM 1401 O2 LIG 1 51.392 41.052 52.799 1.00 0.00 LIG
2737ATOM 1402 O3 LIG 1 54.124 44.901 52.259 1.00 0.00 LIG
2738ATOM 1403 O4 LIG 1 52.944 47.018 51.010 1.00 0.00 LIG
2739ATOM 1404 O5 LIG 1 45.132 47.612 47.019 1.00 0.00 LIG
2740ATOM 1405 H1 LIG 1 50.680 48.024 50.160 1.00 0.00 LIG
2741ATOM 1406 H2 LIG 1 49.544 42.407 51.522 1.00 0.00 LIG
2742ATOM 1407 H3 LIG 1 53.585 42.493 53.014 1.00 0.00 LIG
2743ATOM 1408 H4 LIG 1 52.238 40.831 53.225 1.00 0.00 LIG
2744ATOM 1409 H5 LIG 1 54.027 45.793 51.873 1.00 0.00 LIG
2745ATOM 1410 H6 LIG 1 49.438 48.145 48.273 1.00 0.00 LIG
2746ATOM 1411 H7 LIG 1 46.973 45.367 50.488 1.00 0.00 LIG
2747ATOM 1412 H8 LIG 1 47.533 48.666 46.822 1.00 0.00 LIG
2748ATOM 1413 H9 LIG 1 45.070 45.913 49.036 1.00 0.00 LIG
2749ATOM 1414 H10 LIG 1 44.398 47.062 47.343 1.00 0.00 LIG
2750TER
2751REMARK Energy: 22.4749
2752REMARK SimpleFitness: 22.4749
2753REMARK FullFitness: -308.29828
2754REMARK InterFull: -21.8562
2755REMARK IntraFull: 15.8004
2756REMARK solvFull: -401.499
2757REMARK surfFull: 99.2565
2758REMARK extraFull: 0.0
2759REMARK deltaGcompsolvpol: -401.499
2760REMARK deltaGcompsolvnonpol: 99.2565
2761REMARK deltaGprotsolvpol: -399.086
2762REMARK deltaGprotsolvnonpol: 100.807
2763REMARK deltaGligsolvpol: -10.8076
2764REMARK deltaGligsolvnonpol: 6.23607
2765REMARK deltaGvdw: -21.8562
2766REMARK deltaGelec: 0.0
2767REMARK deltaG: -6.280456
2768REMARK Cluster: 8
2769REMARK ClusterRank: 5
2770ATOM 1385 C1 LIG 1 51.957 46.384 50.925 1.00 0.00 LIG
2771ATOM 1386 C2 LIG 1 50.702 47.017 50.433 1.00 0.00 LIG
2772ATOM 1387 C3 LIG 1 50.647 44.277 51.157 1.00 0.00 LIG
2773ATOM 1388 C4 LIG 1 51.873 44.956 51.351 1.00 0.00 LIG
2774ATOM 1389 C5 LIG 1 50.477 42.973 51.629 1.00 0.00 LIG
2775ATOM 1390 C6 LIG 1 52.925 44.290 52.017 1.00 0.00 LIG
2776ATOM 1391 C7 LIG 1 51.534 42.349 52.292 1.00 0.00 LIG
2777ATOM 1392 C8 LIG 1 52.758 42.987 52.488 1.00 0.00 LIG
2778ATOM 1393 C9 LIG 1 49.606 46.254 50.227 1.00 0.00 LIG
2779ATOM 1394 C10 LIG 1 48.433 46.770 49.476 1.00 0.00 LIG
2780ATOM 1395 C11 LIG 1 48.577 47.744 48.462 1.00 0.00 LIG
2781ATOM 1396 C12 LIG 1 47.172 46.151 49.614 1.00 0.00 LIG
2782ATOM 1397 C13 LIG 1 47.527 48.047 47.593 1.00 0.00 LIG
2783ATOM 1398 C14 LIG 1 46.112 46.457 48.758 1.00 0.00 LIG
2784ATOM 1399 C15 LIG 1 46.308 47.395 47.748 1.00 0.00 LIG
2785ATOM 1400 O1 LIG 1 49.529 44.888 50.567 1.00 0.00 LIG
2786ATOM 1401 O2 LIG 1 51.354 41.076 52.784 1.00 0.00 LIG
2787ATOM 1402 O3 LIG 1 54.141 44.889 52.270 1.00 0.00 LIG
2788ATOM 1403 O4 LIG 1 52.994 47.025 51.017 1.00 0.00 LIG
2789ATOM 1404 O5 LIG 1 45.271 47.696 46.894 1.00 0.00 LIG
2790ATOM 1405 H1 LIG 1 50.748 48.067 50.171 1.00 0.00 LIG
2791ATOM 1406 H2 LIG 1 49.531 42.459 51.502 1.00 0.00 LIG
2792ATOM 1407 H3 LIG 1 53.566 42.486 53.011 1.00 0.00 LIG
2793ATOM 1408 H4 LIG 1 52.194 40.843 53.214 1.00 0.00 LIG
2794ATOM 1409 H5 LIG 1 54.059 45.783 51.884 1.00 0.00 LIG
2795ATOM 1410 H6 LIG 1 49.519 48.258 48.317 1.00 0.00 LIG
2796ATOM 1411 H7 LIG 1 47.011 45.408 50.387 1.00 0.00 LIG
2797ATOM 1412 H8 LIG 1 47.661 48.785 46.810 1.00 0.00 LIG
2798ATOM 1413 H9 LIG 1 45.156 45.960 48.878 1.00 0.00 LIG
2799ATOM 1414 H10 LIG 1 44.533 47.132 47.180 1.00 0.00 LIG
2800TER
2801REMARK Energy: 22.4749
2802REMARK SimpleFitness: 22.4749
2803REMARK FullFitness: -308.29828
2804REMARK InterFull: -21.8562
2805REMARK IntraFull: 15.8004
2806REMARK solvFull: -401.499
2807REMARK surfFull: 99.2565
2808REMARK extraFull: 0.0
2809REMARK deltaGcompsolvpol: -401.499
2810REMARK deltaGcompsolvnonpol: 99.2565
2811REMARK deltaGprotsolvpol: -399.086
2812REMARK deltaGprotsolvnonpol: 100.807
2813REMARK deltaGligsolvpol: -10.8076
2814REMARK deltaGligsolvnonpol: 6.23607
2815REMARK deltaGvdw: -21.8562
2816REMARK deltaGelec: 0.0
2817REMARK deltaG: -6.280456
2818REMARK Cluster: 8
2819REMARK ClusterRank: 6
2820ATOM 1385 C1 LIG 1 51.957 46.384 50.925 1.00 0.00 LIG
2821ATOM 1386 C2 LIG 1 50.702 47.017 50.433 1.00 0.00 LIG
2822ATOM 1387 C3 LIG 1 50.647 44.277 51.157 1.00 0.00 LIG
2823ATOM 1388 C4 LIG 1 51.873 44.956 51.351 1.00 0.00 LIG
2824ATOM 1389 C5 LIG 1 50.477 42.973 51.629 1.00 0.00 LIG
2825ATOM 1390 C6 LIG 1 52.925 44.290 52.017 1.00 0.00 LIG
2826ATOM 1391 C7 LIG 1 51.534 42.349 52.292 1.00 0.00 LIG
2827ATOM 1392 C8 LIG 1 52.758 42.987 52.488 1.00 0.00 LIG
2828ATOM 1393 C9 LIG 1 49.606 46.254 50.227 1.00 0.00 LIG
2829ATOM 1394 C10 LIG 1 48.433 46.770 49.476 1.00 0.00 LIG
2830ATOM 1395 C11 LIG 1 48.577 47.744 48.462 1.00 0.00 LIG
2831ATOM 1396 C12 LIG 1 47.172 46.151 49.614 1.00 0.00 LIG
2832ATOM 1397 C13 LIG 1 47.527 48.047 47.593 1.00 0.00 LIG
2833ATOM 1398 C14 LIG 1 46.112 46.457 48.758 1.00 0.00 LIG
2834ATOM 1399 C15 LIG 1 46.308 47.395 47.748 1.00 0.00 LIG
2835ATOM 1400 O1 LIG 1 49.529 44.888 50.567 1.00 0.00 LIG
2836ATOM 1401 O2 LIG 1 51.354 41.076 52.784 1.00 0.00 LIG
2837ATOM 1402 O3 LIG 1 54.141 44.889 52.270 1.00 0.00 LIG
2838ATOM 1403 O4 LIG 1 52.994 47.025 51.017 1.00 0.00 LIG
2839ATOM 1404 O5 LIG 1 45.271 47.696 46.894 1.00 0.00 LIG
2840ATOM 1405 H1 LIG 1 50.748 48.067 50.171 1.00 0.00 LIG
2841ATOM 1406 H2 LIG 1 49.531 42.459 51.502 1.00 0.00 LIG
2842ATOM 1407 H3 LIG 1 53.566 42.486 53.011 1.00 0.00 LIG
2843ATOM 1408 H4 LIG 1 52.194 40.843 53.214 1.00 0.00 LIG
2844ATOM 1409 H5 LIG 1 54.059 45.783 51.884 1.00 0.00 LIG
2845ATOM 1410 H6 LIG 1 49.519 48.258 48.317 1.00 0.00 LIG
2846ATOM 1411 H7 LIG 1 47.011 45.408 50.387 1.00 0.00 LIG
2847ATOM 1412 H8 LIG 1 47.661 48.785 46.810 1.00 0.00 LIG
2848ATOM 1413 H9 LIG 1 45.156 45.960 48.878 1.00 0.00 LIG
2849ATOM 1414 H10 LIG 1 44.533 47.132 47.180 1.00 0.00 LIG
2850TER
2851REMARK Energy: 22.457
2852REMARK SimpleFitness: 22.457
2853REMARK FullFitness: -308.29602
2854REMARK InterFull: -21.83
2855REMARK IntraFull: 15.7296
2856REMARK solvFull: -401.459
2857REMARK surfFull: 99.2634
2858REMARK extraFull: 0.0
2859REMARK deltaGcompsolvpol: -401.459
2860REMARK deltaGcompsolvnonpol: 99.2634
2861REMARK deltaGprotsolvpol: -399.086
2862REMARK deltaGprotsolvnonpol: 100.807
2863REMARK deltaGligsolvpol: -10.8117
2864REMARK deltaGligsolvnonpol: 6.2387
2865REMARK deltaGvdw: -21.83
2866REMARK deltaGelec: 0.0
2867REMARK deltaG: -6.274876
2868REMARK Cluster: 8
2869REMARK ClusterRank: 7
2870ATOM 1385 C1 LIG 1 51.936 46.379 50.921 1.00 0.00 LIG
2871ATOM 1386 C2 LIG 1 50.678 47.006 50.427 1.00 0.00 LIG
2872ATOM 1387 C3 LIG 1 50.635 44.267 51.156 1.00 0.00 LIG
2873ATOM 1388 C4 LIG 1 51.858 44.950 51.348 1.00 0.00 LIG
2874ATOM 1389 C5 LIG 1 50.469 42.963 51.632 1.00 0.00 LIG
2875ATOM 1390 C6 LIG 1 52.912 44.289 52.015 1.00 0.00 LIG
2876ATOM 1391 C7 LIG 1 51.528 42.344 52.296 1.00 0.00 LIG
2877ATOM 1392 C8 LIG 1 52.750 42.986 52.490 1.00 0.00 LIG
2878ATOM 1393 C9 LIG 1 49.584 46.238 50.226 1.00 0.00 LIG
2879ATOM 1394 C10 LIG 1 48.404 46.749 49.485 1.00 0.00 LIG
2880ATOM 1395 C11 LIG 1 48.539 47.706 48.454 1.00 0.00 LIG
2881ATOM 1396 C12 LIG 1 47.141 46.141 49.653 1.00 0.00 LIG
2882ATOM 1397 C13 LIG 1 47.477 48.006 47.600 1.00 0.00 LIG
2883ATOM 1398 C14 LIG 1 46.068 46.445 48.813 1.00 0.00 LIG
2884ATOM 1399 C15 LIG 1 46.254 47.368 47.788 1.00 0.00 LIG
2885ATOM 1400 O1 LIG 1 49.513 44.871 50.567 1.00 0.00 LIG
2886ATOM 1401 O2 LIG 1 51.352 41.072 52.790 1.00 0.00 LIG
2887ATOM 1402 O3 LIG 1 54.126 44.893 52.264 1.00 0.00 LIG
2888ATOM 1403 O4 LIG 1 52.970 47.025 51.015 1.00 0.00 LIG
2889ATOM 1404 O5 LIG 1 45.203 47.667 46.951 1.00 0.00 LIG
2890ATOM 1405 H1 LIG 1 50.718 48.055 50.164 1.00 0.00 LIG
2891ATOM 1406 H2 LIG 1 49.523 42.446 51.507 1.00 0.00 LIG
2892ATOM 1407 H3 LIG 1 53.560 42.490 53.014 1.00 0.00 LIG
2893ATOM 1408 H4 LIG 1 52.193 40.843 53.222 1.00 0.00 LIG
2894ATOM 1409 H5 LIG 1 54.040 45.787 51.878 1.00 0.00 LIG
2895ATOM 1410 H6 LIG 1 49.483 48.210 48.287 1.00 0.00 LIG
2896ATOM 1411 H7 LIG 1 46.988 45.410 50.440 1.00 0.00 LIG
2897ATOM 1412 H8 LIG 1 47.602 48.733 46.805 1.00 0.00 LIG
2898ATOM 1413 H9 LIG 1 45.110 45.958 48.958 1.00 0.00 LIG
2899ATOM 1414 H10 LIG 1 44.465 47.115 47.260 1.00 0.00 LIG
2900TER
2901REMARK Energy: 21.6358
2902REMARK SimpleFitness: 21.6358
2903REMARK FullFitness: -309.1123
2904REMARK InterFull: -21.8711
2905REMARK IntraFull: 15.1548
2906REMARK solvFull: -402.899
2907REMARK surfFull: 100.503
2908REMARK extraFull: 0.0
2909REMARK deltaGcompsolvpol: -402.899
2910REMARK deltaGcompsolvnonpol: 100.503
2911REMARK deltaGprotsolvpol: -399.086
2912REMARK deltaGprotsolvnonpol: 100.807
2913REMARK deltaGligsolvpol: -10.9553
2914REMARK deltaGligsolvnonpol: 6.19164
2915REMARK deltaGvdw: -21.8711
2916REMARK deltaGelec: 0.0
2917REMARK deltaG: -6.2363844
2918REMARK Cluster: 9
2919REMARK ClusterRank: 0
2920ATOM 1385 C1 LIG 1 56.989 45.286 57.384 1.00 0.00 LIG
2921ATOM 1386 C2 LIG 1 57.654 45.394 58.709 1.00 0.00 LIG
2922ATOM 1387 C3 LIG 1 55.114 44.153 58.563 1.00 0.00 LIG
2923ATOM 1388 C4 LIG 1 55.654 44.625 57.346 1.00 0.00 LIG
2924ATOM 1389 C5 LIG 1 53.865 43.526 58.586 1.00 0.00 LIG
2925ATOM 1390 C6 LIG 1 54.913 44.460 56.155 1.00 0.00 LIG
2926ATOM 1391 C7 LIG 1 53.156 43.380 57.392 1.00 0.00 LIG
2927ATOM 1392 C8 LIG 1 53.661 43.842 56.176 1.00 0.00 LIG
2928ATOM 1393 C9 LIG 1 57.033 44.929 59.815 1.00 0.00 LIG
2929ATOM 1394 C10 LIG 1 57.640 45.076 61.167 1.00 0.00 LIG
2930ATOM 1395 C11 LIG 1 56.844 44.967 62.329 1.00 0.00 LIG
2931ATOM 1396 C12 LIG 1 59.029 45.276 61.346 1.00 0.00 LIG
2932ATOM 1397 C13 LIG 1 57.402 45.050 63.606 1.00 0.00 LIG
2933ATOM 1398 C14 LIG 1 59.595 45.369 62.619 1.00 0.00 LIG
2934ATOM 1399 C15 LIG 1 58.771 45.256 63.735 1.00 0.00 LIG
2935ATOM 1400 O1 LIG 1 55.777 44.290 59.792 1.00 0.00 LIG
2936ATOM 1401 O2 LIG 1 51.919 42.780 57.422 1.00 0.00 LIG
2937ATOM 1402 O3 LIG 1 55.370 44.904 54.931 1.00 0.00 LIG
2938ATOM 1403 O4 LIG 1 57.507 45.756 56.382 1.00 0.00 LIG
2939ATOM 1404 O5 LIG 1 59.319 45.359 64.994 1.00 0.00 LIG
2940ATOM 1405 H1 LIG 1 58.612 45.896 58.729 1.00 0.00 LIG
2941ATOM 1406 H2 LIG 1 53.444 43.165 59.519 1.00 0.00 LIG
2942ATOM 1407 H3 LIG 1 53.093 43.724 55.260 1.00 0.00 LIG
2943ATOM 1408 H4 LIG 1 51.611 42.775 56.499 1.00 0.00 LIG
2944ATOM 1409 H5 LIG 1 56.239 45.306 55.123 1.00 0.00 LIG
2945ATOM 1410 H6 LIG 1 55.772 44.819 62.250 1.00 0.00 LIG
2946ATOM 1411 H7 LIG 1 59.692 45.354 60.493 1.00 0.00 LIG
2947ATOM 1412 H8 LIG 1 56.772 44.967 64.485 1.00 0.00 LIG
2948ATOM 1413 H9 LIG 1 60.662 45.526 62.728 1.00 0.00 LIG
2949ATOM 1414 H10 LIG 1 60.272 45.488 64.850 1.00 0.00 LIG
2950TER
2951REMARK Energy: 21.6358
2952REMARK SimpleFitness: 21.6358
2953REMARK FullFitness: -309.1123
2954REMARK InterFull: -21.8711
2955REMARK IntraFull: 15.1548
2956REMARK solvFull: -402.899
2957REMARK surfFull: 100.503
2958REMARK extraFull: 0.0
2959REMARK deltaGcompsolvpol: -402.899
2960REMARK deltaGcompsolvnonpol: 100.503
2961REMARK deltaGprotsolvpol: -399.086
2962REMARK deltaGprotsolvnonpol: 100.807
2963REMARK deltaGligsolvpol: -10.9553
2964REMARK deltaGligsolvnonpol: 6.19164
2965REMARK deltaGvdw: -21.8711
2966REMARK deltaGelec: 0.0
2967REMARK deltaG: -6.2363844
2968REMARK Cluster: 9
2969REMARK ClusterRank: 1
2970ATOM 1385 C1 LIG 1 56.989 45.286 57.384 1.00 0.00 LIG
2971ATOM 1386 C2 LIG 1 57.654 45.394 58.709 1.00 0.00 LIG
2972ATOM 1387 C3 LIG 1 55.114 44.153 58.563 1.00 0.00 LIG
2973ATOM 1388 C4 LIG 1 55.654 44.625 57.346 1.00 0.00 LIG
2974ATOM 1389 C5 LIG 1 53.865 43.526 58.586 1.00 0.00 LIG
2975ATOM 1390 C6 LIG 1 54.913 44.460 56.155 1.00 0.00 LIG
2976ATOM 1391 C7 LIG 1 53.156 43.380 57.392 1.00 0.00 LIG
2977ATOM 1392 C8 LIG 1 53.661 43.842 56.176 1.00 0.00 LIG
2978ATOM 1393 C9 LIG 1 57.033 44.929 59.815 1.00 0.00 LIG
2979ATOM 1394 C10 LIG 1 57.640 45.076 61.167 1.00 0.00 LIG
2980ATOM 1395 C11 LIG 1 56.844 44.967 62.329 1.00 0.00 LIG
2981ATOM 1396 C12 LIG 1 59.029 45.276 61.346 1.00 0.00 LIG
2982ATOM 1397 C13 LIG 1 57.402 45.050 63.606 1.00 0.00 LIG
2983ATOM 1398 C14 LIG 1 59.595 45.369 62.619 1.00 0.00 LIG
2984ATOM 1399 C15 LIG 1 58.771 45.256 63.735 1.00 0.00 LIG
2985ATOM 1400 O1 LIG 1 55.777 44.290 59.792 1.00 0.00 LIG
2986ATOM 1401 O2 LIG 1 51.919 42.780 57.422 1.00 0.00 LIG
2987ATOM 1402 O3 LIG 1 55.370 44.904 54.931 1.00 0.00 LIG
2988ATOM 1403 O4 LIG 1 57.507 45.756 56.382 1.00 0.00 LIG
2989ATOM 1404 O5 LIG 1 59.319 45.359 64.994 1.00 0.00 LIG
2990ATOM 1405 H1 LIG 1 58.612 45.896 58.729 1.00 0.00 LIG
2991ATOM 1406 H2 LIG 1 53.444 43.165 59.519 1.00 0.00 LIG
2992ATOM 1407 H3 LIG 1 53.093 43.724 55.260 1.00 0.00 LIG
2993ATOM 1408 H4 LIG 1 51.611 42.775 56.499 1.00 0.00 LIG
2994ATOM 1409 H5 LIG 1 56.239 45.306 55.123 1.00 0.00 LIG
2995ATOM 1410 H6 LIG 1 55.772 44.819 62.250 1.00 0.00 LIG
2996ATOM 1411 H7 LIG 1 59.692 45.354 60.493 1.00 0.00 LIG
2997ATOM 1412 H8 LIG 1 56.772 44.967 64.485 1.00 0.00 LIG
2998ATOM 1413 H9 LIG 1 60.662 45.526 62.728 1.00 0.00 LIG
2999ATOM 1414 H10 LIG 1 60.272 45.488 64.850 1.00 0.00 LIG
3000TER
3001REMARK Energy: 21.6396
3002REMARK SimpleFitness: 21.6396
3003REMARK FullFitness: -309.102
3004REMARK InterFull: -21.8278
3005REMARK IntraFull: 15.1308
3006REMARK solvFull: -402.912
3007REMARK surfFull: 100.507
3008REMARK extraFull: 0.0
3009REMARK deltaGcompsolvpol: -402.912
3010REMARK deltaGcompsolvnonpol: 100.507
3011REMARK deltaGprotsolvpol: -399.086
3012REMARK deltaGprotsolvnonpol: 100.807
3013REMARK deltaGligsolvpol: -10.9533
3014REMARK deltaGligsolvnonpol: 6.1932
3015REMARK deltaGvdw: -21.8278
3016REMARK deltaGelec: 0.0
3017REMARK deltaG: -6.2329745
3018REMARK Cluster: 9
3019REMARK ClusterRank: 2
3020ATOM 1385 C1 LIG 1 56.969 45.280 57.371 1.00 0.00 LIG
3021ATOM 1386 C2 LIG 1 57.634 45.388 58.695 1.00 0.00 LIG
3022ATOM 1387 C3 LIG 1 55.095 44.145 58.551 1.00 0.00 LIG
3023ATOM 1388 C4 LIG 1 55.635 44.618 57.334 1.00 0.00 LIG
3024ATOM 1389 C5 LIG 1 53.848 43.515 58.574 1.00 0.00 LIG
3025ATOM 1390 C6 LIG 1 54.894 44.451 56.143 1.00 0.00 LIG
3026ATOM 1391 C7 LIG 1 53.140 43.367 57.380 1.00 0.00 LIG
3027ATOM 1392 C8 LIG 1 53.644 43.829 56.164 1.00 0.00 LIG
3028ATOM 1393 C9 LIG 1 57.015 44.923 59.802 1.00 0.00 LIG
3029ATOM 1394 C10 LIG 1 57.625 45.068 61.152 1.00 0.00 LIG
3030ATOM 1395 C11 LIG 1 56.830 44.969 62.316 1.00 0.00 LIG
3031ATOM 1396 C12 LIG 1 59.016 45.254 61.329 1.00 0.00 LIG
3032ATOM 1397 C13 LIG 1 57.391 45.049 63.592 1.00 0.00 LIG
3033ATOM 1398 C14 LIG 1 59.585 45.343 62.600 1.00 0.00 LIG
3034ATOM 1399 C15 LIG 1 58.763 45.241 63.718 1.00 0.00 LIG
3035ATOM 1400 O1 LIG 1 55.758 44.285 59.780 1.00 0.00 LIG
3036ATOM 1401 O2 LIG 1 51.905 42.762 57.409 1.00 0.00 LIG
3037ATOM 1402 O3 LIG 1 55.349 44.896 54.919 1.00 0.00 LIG
3038ATOM 1403 O4 LIG 1 57.486 45.750 56.369 1.00 0.00 LIG
3039ATOM 1404 O5 LIG 1 59.314 45.338 64.975 1.00 0.00 LIG
3040ATOM 1405 H1 LIG 1 58.593 45.890 58.715 1.00 0.00 LIG
3041ATOM 1406 H2 LIG 1 53.429 43.153 59.507 1.00 0.00 LIG
3042ATOM 1407 H3 LIG 1 53.077 43.709 55.247 1.00 0.00 LIG
3043ATOM 1408 H4 LIG 1 51.598 42.754 56.486 1.00 0.00 LIG
3044ATOM 1409 H5 LIG 1 56.218 45.301 55.111 1.00 0.00 LIG
3045ATOM 1410 H6 LIG 1 55.757 44.832 62.239 1.00 0.00 LIG
3046ATOM 1411 H7 LIG 1 59.678 45.323 60.474 1.00 0.00 LIG
3047ATOM 1412 H8 LIG 1 56.762 44.973 64.472 1.00 0.00 LIG
3048ATOM 1413 H9 LIG 1 60.654 45.489 62.707 1.00 0.00 LIG
3049ATOM 1414 H10 LIG 1 60.269 45.454 64.829 1.00 0.00 LIG
3050TER
3051REMARK Energy: 21.6396
3052REMARK SimpleFitness: 21.6396
3053REMARK FullFitness: -309.102
3054REMARK InterFull: -21.8278
3055REMARK IntraFull: 15.1308
3056REMARK solvFull: -402.912
3057REMARK surfFull: 100.507
3058REMARK extraFull: 0.0
3059REMARK deltaGcompsolvpol: -402.912
3060REMARK deltaGcompsolvnonpol: 100.507
3061REMARK deltaGprotsolvpol: -399.086
3062REMARK deltaGprotsolvnonpol: 100.807
3063REMARK deltaGligsolvpol: -10.9533
3064REMARK deltaGligsolvnonpol: 6.1932
3065REMARK deltaGvdw: -21.8278
3066REMARK deltaGelec: 0.0
3067REMARK deltaG: -6.2329745
3068REMARK Cluster: 9
3069REMARK ClusterRank: 3
3070ATOM 1385 C1 LIG 1 56.969 45.280 57.371 1.00 0.00 LIG
3071ATOM 1386 C2 LIG 1 57.634 45.388 58.695 1.00 0.00 LIG
3072ATOM 1387 C3 LIG 1 55.095 44.145 58.551 1.00 0.00 LIG
3073ATOM 1388 C4 LIG 1 55.635 44.618 57.334 1.00 0.00 LIG
3074ATOM 1389 C5 LIG 1 53.848 43.515 58.574 1.00 0.00 LIG
3075ATOM 1390 C6 LIG 1 54.894 44.451 56.143 1.00 0.00 LIG
3076ATOM 1391 C7 LIG 1 53.140 43.367 57.380 1.00 0.00 LIG
3077ATOM 1392 C8 LIG 1 53.644 43.829 56.164 1.00 0.00 LIG
3078ATOM 1393 C9 LIG 1 57.015 44.923 59.802 1.00 0.00 LIG
3079ATOM 1394 C10 LIG 1 57.625 45.068 61.152 1.00 0.00 LIG
3080ATOM 1395 C11 LIG 1 56.830 44.969 62.316 1.00 0.00 LIG
3081ATOM 1396 C12 LIG 1 59.016 45.254 61.329 1.00 0.00 LIG
3082ATOM 1397 C13 LIG 1 57.391 45.049 63.592 1.00 0.00 LIG
3083ATOM 1398 C14 LIG 1 59.585 45.343 62.600 1.00 0.00 LIG
3084ATOM 1399 C15 LIG 1 58.763 45.241 63.718 1.00 0.00 LIG
3085ATOM 1400 O1 LIG 1 55.758 44.285 59.780 1.00 0.00 LIG
3086ATOM 1401 O2 LIG 1 51.905 42.762 57.409 1.00 0.00 LIG
3087ATOM 1402 O3 LIG 1 55.349 44.896 54.919 1.00 0.00 LIG
3088ATOM 1403 O4 LIG 1 57.486 45.750 56.369 1.00 0.00 LIG
3089ATOM 1404 O5 LIG 1 59.314 45.338 64.975 1.00 0.00 LIG
3090ATOM 1405 H1 LIG 1 58.593 45.890 58.715 1.00 0.00 LIG
3091ATOM 1406 H2 LIG 1 53.429 43.153 59.507 1.00 0.00 LIG
3092ATOM 1407 H3 LIG 1 53.077 43.709 55.247 1.00 0.00 LIG
3093ATOM 1408 H4 LIG 1 51.598 42.754 56.486 1.00 0.00 LIG
3094ATOM 1409 H5 LIG 1 56.218 45.301 55.111 1.00 0.00 LIG
3095ATOM 1410 H6 LIG 1 55.757 44.832 62.239 1.00 0.00 LIG
3096ATOM 1411 H7 LIG 1 59.678 45.323 60.474 1.00 0.00 LIG
3097ATOM 1412 H8 LIG 1 56.762 44.973 64.472 1.00 0.00 LIG
3098ATOM 1413 H9 LIG 1 60.654 45.489 62.707 1.00 0.00 LIG
3099ATOM 1414 H10 LIG 1 60.269 45.454 64.829 1.00 0.00 LIG
3100TER
3101REMARK Energy: 21.6475
3102REMARK SimpleFitness: 21.6475
3103REMARK FullFitness: -309.0713
3104REMARK InterFull: -21.7964
3105REMARK IntraFull: 15.1311
3106REMARK solvFull: -402.908
3107REMARK surfFull: 100.502
3108REMARK extraFull: 0.0
3109REMARK deltaGcompsolvpol: -402.908
3110REMARK deltaGcompsolvnonpol: 100.502
3111REMARK deltaGprotsolvpol: -399.086
3112REMARK deltaGprotsolvnonpol: 100.807
3113REMARK deltaGligsolvpol: -10.9541
3114REMARK deltaGligsolvnonpol: 6.19375
3115REMARK deltaGvdw: -21.7964
3116REMARK deltaGelec: 0.0
3117REMARK deltaG: -6.230236
3118REMARK Cluster: 9
3119REMARK ClusterRank: 4
3120ATOM 1385 C1 LIG 1 56.945 45.273 57.349 1.00 0.00 LIG
3121ATOM 1386 C2 LIG 1 57.612 45.380 58.672 1.00 0.00 LIG
3122ATOM 1387 C3 LIG 1 55.075 44.133 58.530 1.00 0.00 LIG
3123ATOM 1388 C4 LIG 1 55.611 44.611 57.312 1.00 0.00 LIG
3124ATOM 1389 C5 LIG 1 53.828 43.502 58.554 1.00 0.00 LIG
3125ATOM 1390 C6 LIG 1 54.866 44.450 56.124 1.00 0.00 LIG
3126ATOM 1391 C7 LIG 1 53.116 43.360 57.362 1.00 0.00 LIG
3127ATOM 1392 C8 LIG 1 53.616 43.828 56.146 1.00 0.00 LIG
3128ATOM 1393 C9 LIG 1 56.995 44.912 59.779 1.00 0.00 LIG
3129ATOM 1394 C10 LIG 1 57.603 45.060 61.129 1.00 0.00 LIG
3130ATOM 1395 C11 LIG 1 56.806 44.961 62.291 1.00 0.00 LIG
3131ATOM 1396 C12 LIG 1 58.993 45.248 61.308 1.00 0.00 LIG
3132ATOM 1397 C13 LIG 1 57.365 45.042 63.569 1.00 0.00 LIG
3133ATOM 1398 C14 LIG 1 59.560 45.339 62.580 1.00 0.00 LIG
3134ATOM 1399 C15 LIG 1 58.736 45.236 63.697 1.00 0.00 LIG
3135ATOM 1400 O1 LIG 1 55.741 44.269 59.757 1.00 0.00 LIG
3136ATOM 1401 O2 LIG 1 51.881 42.755 57.393 1.00 0.00 LIG
3137ATOM 1402 O3 LIG 1 55.317 44.901 54.900 1.00 0.00 LIG
3138ATOM 1403 O4 LIG 1 57.460 45.745 56.346 1.00 0.00 LIG
3139ATOM 1404 O5 LIG 1 59.286 45.335 64.954 1.00 0.00 LIG
3140ATOM 1405 H1 LIG 1 58.570 45.885 58.692 1.00 0.00 LIG
3141ATOM 1406 H2 LIG 1 53.412 43.136 59.487 1.00 0.00 LIG
3142ATOM 1407 H3 LIG 1 53.044 43.713 55.231 1.00 0.00 LIG
3143ATOM 1408 H4 LIG 1 51.571 42.751 56.472 1.00 0.00 LIG
3144ATOM 1409 H5 LIG 1 56.185 45.305 55.091 1.00 0.00 LIG
3145ATOM 1410 H6 LIG 1 55.733 44.823 62.213 1.00 0.00 LIG
3146ATOM 1411 H7 LIG 1 59.657 45.318 60.454 1.00 0.00 LIG
3147ATOM 1412 H8 LIG 1 56.735 44.965 64.448 1.00 0.00 LIG
3148ATOM 1413 H9 LIG 1 60.629 45.487 62.689 1.00 0.00 LIG
3149ATOM 1414 H10 LIG 1 60.240 45.453 64.811 1.00 0.00 LIG
3150TER
3151REMARK Energy: 21.6475
3152REMARK SimpleFitness: 21.6475
3153REMARK FullFitness: -309.0713
3154REMARK InterFull: -21.7964
3155REMARK IntraFull: 15.1311
3156REMARK solvFull: -402.908
3157REMARK surfFull: 100.502
3158REMARK extraFull: 0.0
3159REMARK deltaGcompsolvpol: -402.908
3160REMARK deltaGcompsolvnonpol: 100.502
3161REMARK deltaGprotsolvpol: -399.086
3162REMARK deltaGprotsolvnonpol: 100.807
3163REMARK deltaGligsolvpol: -10.9541
3164REMARK deltaGligsolvnonpol: 6.19375
3165REMARK deltaGvdw: -21.7964
3166REMARK deltaGelec: 0.0
3167REMARK deltaG: -6.230236
3168REMARK Cluster: 9
3169REMARK ClusterRank: 5
3170ATOM 1385 C1 LIG 1 56.945 45.273 57.349 1.00 0.00 LIG
3171ATOM 1386 C2 LIG 1 57.612 45.380 58.672 1.00 0.00 LIG
3172ATOM 1387 C3 LIG 1 55.075 44.133 58.530 1.00 0.00 LIG
3173ATOM 1388 C4 LIG 1 55.611 44.611 57.312 1.00 0.00 LIG
3174ATOM 1389 C5 LIG 1 53.828 43.502 58.554 1.00 0.00 LIG
3175ATOM 1390 C6 LIG 1 54.866 44.450 56.124 1.00 0.00 LIG
3176ATOM 1391 C7 LIG 1 53.116 43.360 57.362 1.00 0.00 LIG
3177ATOM 1392 C8 LIG 1 53.616 43.828 56.146 1.00 0.00 LIG
3178ATOM 1393 C9 LIG 1 56.995 44.912 59.779 1.00 0.00 LIG
3179ATOM 1394 C10 LIG 1 57.603 45.060 61.129 1.00 0.00 LIG
3180ATOM 1395 C11 LIG 1 56.806 44.961 62.291 1.00 0.00 LIG
3181ATOM 1396 C12 LIG 1 58.993 45.248 61.308 1.00 0.00 LIG
3182ATOM 1397 C13 LIG 1 57.365 45.042 63.569 1.00 0.00 LIG
3183ATOM 1398 C14 LIG 1 59.560 45.339 62.580 1.00 0.00 LIG
3184ATOM 1399 C15 LIG 1 58.736 45.236 63.697 1.00 0.00 LIG
3185ATOM 1400 O1 LIG 1 55.741 44.269 59.757 1.00 0.00 LIG
3186ATOM 1401 O2 LIG 1 51.881 42.755 57.393 1.00 0.00 LIG
3187ATOM 1402 O3 LIG 1 55.317 44.901 54.900 1.00 0.00 LIG
3188ATOM 1403 O4 LIG 1 57.460 45.745 56.346 1.00 0.00 LIG
3189ATOM 1404 O5 LIG 1 59.286 45.335 64.954 1.00 0.00 LIG
3190ATOM 1405 H1 LIG 1 58.570 45.885 58.692 1.00 0.00 LIG
3191ATOM 1406 H2 LIG 1 53.412 43.136 59.487 1.00 0.00 LIG
3192ATOM 1407 H3 LIG 1 53.044 43.713 55.231 1.00 0.00 LIG
3193ATOM 1408 H4 LIG 1 51.571 42.751 56.472 1.00 0.00 LIG
3194ATOM 1409 H5 LIG 1 56.185 45.305 55.091 1.00 0.00 LIG
3195ATOM 1410 H6 LIG 1 55.733 44.823 62.213 1.00 0.00 LIG
3196ATOM 1411 H7 LIG 1 59.657 45.318 60.454 1.00 0.00 LIG
3197ATOM 1412 H8 LIG 1 56.735 44.965 64.448 1.00 0.00 LIG
3198ATOM 1413 H9 LIG 1 60.629 45.487 62.689 1.00 0.00 LIG
3199ATOM 1414 H10 LIG 1 60.240 45.453 64.811 1.00 0.00 LIG
3200TER
3201REMARK Energy: 21.6475
3202REMARK SimpleFitness: 21.6475
3203REMARK FullFitness: -309.0713
3204REMARK InterFull: -21.7964
3205REMARK IntraFull: 15.1311
3206REMARK solvFull: -402.908
3207REMARK surfFull: 100.502
3208REMARK extraFull: 0.0
3209REMARK deltaGcompsolvpol: -402.908
3210REMARK deltaGcompsolvnonpol: 100.502
3211REMARK deltaGprotsolvpol: -399.086
3212REMARK deltaGprotsolvnonpol: 100.807
3213REMARK deltaGligsolvpol: -10.9541
3214REMARK deltaGligsolvnonpol: 6.19375
3215REMARK deltaGvdw: -21.7964
3216REMARK deltaGelec: 0.0
3217REMARK deltaG: -6.230236
3218REMARK Cluster: 9
3219REMARK ClusterRank: 6
3220ATOM 1385 C1 LIG 1 56.945 45.273 57.349 1.00 0.00 LIG
3221ATOM 1386 C2 LIG 1 57.612 45.380 58.672 1.00 0.00 LIG
3222ATOM 1387 C3 LIG 1 55.075 44.133 58.530 1.00 0.00 LIG
3223ATOM 1388 C4 LIG 1 55.611 44.611 57.312 1.00 0.00 LIG
3224ATOM 1389 C5 LIG 1 53.828 43.502 58.554 1.00 0.00 LIG
3225ATOM 1390 C6 LIG 1 54.866 44.450 56.124 1.00 0.00 LIG
3226ATOM 1391 C7 LIG 1 53.116 43.360 57.362 1.00 0.00 LIG
3227ATOM 1392 C8 LIG 1 53.616 43.828 56.146 1.00 0.00 LIG
3228ATOM 1393 C9 LIG 1 56.995 44.912 59.779 1.00 0.00 LIG
3229ATOM 1394 C10 LIG 1 57.603 45.060 61.129 1.00 0.00 LIG
3230ATOM 1395 C11 LIG 1 56.806 44.961 62.291 1.00 0.00 LIG
3231ATOM 1396 C12 LIG 1 58.993 45.248 61.308 1.00 0.00 LIG
3232ATOM 1397 C13 LIG 1 57.365 45.042 63.569 1.00 0.00 LIG
3233ATOM 1398 C14 LIG 1 59.560 45.339 62.580 1.00 0.00 LIG
3234ATOM 1399 C15 LIG 1 58.736 45.236 63.697 1.00 0.00 LIG
3235ATOM 1400 O1 LIG 1 55.741 44.269 59.757 1.00 0.00 LIG
3236ATOM 1401 O2 LIG 1 51.881 42.755 57.393 1.00 0.00 LIG
3237ATOM 1402 O3 LIG 1 55.317 44.901 54.900 1.00 0.00 LIG
3238ATOM 1403 O4 LIG 1 57.460 45.745 56.346 1.00 0.00 LIG
3239ATOM 1404 O5 LIG 1 59.286 45.335 64.954 1.00 0.00 LIG
3240ATOM 1405 H1 LIG 1 58.570 45.885 58.692 1.00 0.00 LIG
3241ATOM 1406 H2 LIG 1 53.412 43.136 59.487 1.00 0.00 LIG
3242ATOM 1407 H3 LIG 1 53.044 43.713 55.231 1.00 0.00 LIG
3243ATOM 1408 H4 LIG 1 51.571 42.751 56.472 1.00 0.00 LIG
3244ATOM 1409 H5 LIG 1 56.185 45.305 55.091 1.00 0.00 LIG
3245ATOM 1410 H6 LIG 1 55.733 44.823 62.213 1.00 0.00 LIG
3246ATOM 1411 H7 LIG 1 59.657 45.318 60.454 1.00 0.00 LIG
3247ATOM 1412 H8 LIG 1 56.735 44.965 64.448 1.00 0.00 LIG
3248ATOM 1413 H9 LIG 1 60.629 45.487 62.689 1.00 0.00 LIG
3249ATOM 1414 H10 LIG 1 60.240 45.453 64.811 1.00 0.00 LIG
3250TER
3251REMARK Energy: 21.6475
3252REMARK SimpleFitness: 21.6475
3253REMARK FullFitness: -309.0713
3254REMARK InterFull: -21.7964
3255REMARK IntraFull: 15.1311
3256REMARK solvFull: -402.908
3257REMARK surfFull: 100.502
3258REMARK extraFull: 0.0
3259REMARK deltaGcompsolvpol: -402.908
3260REMARK deltaGcompsolvnonpol: 100.502
3261REMARK deltaGprotsolvpol: -399.086
3262REMARK deltaGprotsolvnonpol: 100.807
3263REMARK deltaGligsolvpol: -10.9541
3264REMARK deltaGligsolvnonpol: 6.19375
3265REMARK deltaGvdw: -21.7964
3266REMARK deltaGelec: 0.0
3267REMARK deltaG: -6.230236
3268REMARK Cluster: 9
3269REMARK ClusterRank: 7
3270ATOM 1385 C1 LIG 1 56.945 45.273 57.349 1.00 0.00 LIG
3271ATOM 1386 C2 LIG 1 57.612 45.380 58.672 1.00 0.00 LIG
3272ATOM 1387 C3 LIG 1 55.075 44.133 58.530 1.00 0.00 LIG
3273ATOM 1388 C4 LIG 1 55.611 44.611 57.312 1.00 0.00 LIG
3274ATOM 1389 C5 LIG 1 53.828 43.502 58.554 1.00 0.00 LIG
3275ATOM 1390 C6 LIG 1 54.866 44.450 56.124 1.00 0.00 LIG
3276ATOM 1391 C7 LIG 1 53.116 43.360 57.362 1.00 0.00 LIG
3277ATOM 1392 C8 LIG 1 53.616 43.828 56.146 1.00 0.00 LIG
3278ATOM 1393 C9 LIG 1 56.995 44.912 59.779 1.00 0.00 LIG
3279ATOM 1394 C10 LIG 1 57.603 45.060 61.129 1.00 0.00 LIG
3280ATOM 1395 C11 LIG 1 56.806 44.961 62.291 1.00 0.00 LIG
3281ATOM 1396 C12 LIG 1 58.993 45.248 61.308 1.00 0.00 LIG
3282ATOM 1397 C13 LIG 1 57.365 45.042 63.569 1.00 0.00 LIG
3283ATOM 1398 C14 LIG 1 59.560 45.339 62.580 1.00 0.00 LIG
3284ATOM 1399 C15 LIG 1 58.736 45.236 63.697 1.00 0.00 LIG
3285ATOM 1400 O1 LIG 1 55.741 44.269 59.757 1.00 0.00 LIG
3286ATOM 1401 O2 LIG 1 51.881 42.755 57.393 1.00 0.00 LIG
3287ATOM 1402 O3 LIG 1 55.317 44.901 54.900 1.00 0.00 LIG
3288ATOM 1403 O4 LIG 1 57.460 45.745 56.346 1.00 0.00 LIG
3289ATOM 1404 O5 LIG 1 59.286 45.335 64.954 1.00 0.00 LIG
3290ATOM 1405 H1 LIG 1 58.570 45.885 58.692 1.00 0.00 LIG
3291ATOM 1406 H2 LIG 1 53.412 43.136 59.487 1.00 0.00 LIG
3292ATOM 1407 H3 LIG 1 53.044 43.713 55.231 1.00 0.00 LIG
3293ATOM 1408 H4 LIG 1 51.571 42.751 56.472 1.00 0.00 LIG
3294ATOM 1409 H5 LIG 1 56.185 45.305 55.091 1.00 0.00 LIG
3295ATOM 1410 H6 LIG 1 55.733 44.823 62.213 1.00 0.00 LIG
3296ATOM 1411 H7 LIG 1 59.657 45.318 60.454 1.00 0.00 LIG
3297ATOM 1412 H8 LIG 1 56.735 44.965 64.448 1.00 0.00 LIG
3298ATOM 1413 H9 LIG 1 60.629 45.487 62.689 1.00 0.00 LIG
3299ATOM 1414 H10 LIG 1 60.240 45.453 64.811 1.00 0.00 LIG
3300TER
3301REMARK Energy: 22.9799
3302REMARK SimpleFitness: 22.9799
3303REMARK FullFitness: -308.9085
3304REMARK InterFull: -21.9956
3305REMARK IntraFull: 14.7571
3306REMARK solvFull: -403.172
3307REMARK surfFull: 101.502
3308REMARK extraFull: 0.0
3309REMARK deltaGcompsolvpol: -403.172
3310REMARK deltaGcompsolvnonpol: 101.502
3311REMARK deltaGprotsolvpol: -399.086
3312REMARK deltaGprotsolvnonpol: 100.807
3313REMARK deltaGligsolvpol: -10.7956
3314REMARK deltaGligsolvnonpol: 6.22134
3315REMARK deltaGvdw: -21.9956
3316REMARK deltaGelec: 0.0
3317REMARK deltaG: -6.182948
3318REMARK Cluster: 10
3319REMARK ClusterRank: 0
3320ATOM 1385 C1 LIG 1 54.116 62.660 70.238 1.00 0.00 LIG
3321ATOM 1386 C2 LIG 1 55.552 62.358 70.003 1.00 0.00 LIG
3322ATOM 1387 C3 LIG 1 54.415 64.614 68.722 1.00 0.00 LIG
3323ATOM 1388 C4 LIG 1 53.556 63.863 69.559 1.00 0.00 LIG
3324ATOM 1389 C5 LIG 1 53.949 65.770 68.088 1.00 0.00 LIG
3325ATOM 1390 C6 LIG 1 52.227 64.299 69.750 1.00 0.00 LIG
3326ATOM 1391 C7 LIG 1 52.630 66.174 68.297 1.00 0.00 LIG
3327ATOM 1392 C8 LIG 1 51.764 65.460 69.126 1.00 0.00 LIG
3328ATOM 1393 C9 LIG 1 56.271 63.130 69.159 1.00 0.00 LIG
3329ATOM 1394 C10 LIG 1 57.702 62.843 68.895 1.00 0.00 LIG
3330ATOM 1395 C11 LIG 1 58.205 61.522 68.906 1.00 0.00 LIG
3331ATOM 1396 C12 LIG 1 58.590 63.884 68.551 1.00 0.00 LIG
3332ATOM 1397 C13 LIG 1 59.537 61.252 68.586 1.00 0.00 LIG
3333ATOM 1398 C14 LIG 1 59.924 63.623 68.225 1.00 0.00 LIG
3334ATOM 1399 C15 LIG 1 60.380 62.307 68.245 1.00 0.00 LIG
3335ATOM 1400 O1 LIG 1 55.751 64.252 68.484 1.00 0.00 LIG
3336ATOM 1401 O2 LIG 1 52.163 67.297 67.655 1.00 0.00 LIG
3337ATOM 1402 O3 LIG 1 51.323 63.608 70.531 1.00 0.00 LIG
3338ATOM 1403 O4 LIG 1 53.437 61.958 70.974 1.00 0.00 LIG
3339ATOM 1404 O5 LIG 1 61.686 62.037 67.906 1.00 0.00 LIG
3340ATOM 1405 H1 LIG 1 55.966 61.502 70.521 1.00 0.00 LIG
3341ATOM 1406 H2 LIG 1 54.601 66.341 67.437 1.00 0.00 LIG
3342ATOM 1407 H3 LIG 1 50.740 65.786 69.271 1.00 0.00 LIG
3343ATOM 1408 H4 LIG 1 51.240 67.397 67.948 1.00 0.00 LIG
3344ATOM 1409 H5 LIG 1 51.819 62.835 70.866 1.00 0.00 LIG
3345ATOM 1410 H6 LIG 1 57.558 60.685 69.146 1.00 0.00 LIG
3346ATOM 1411 H7 LIG 1 58.248 64.913 68.529 1.00 0.00 LIG
3347ATOM 1412 H8 LIG 1 59.903 60.231 68.590 1.00 0.00 LIG
3348ATOM 1413 H9 LIG 1 60.586 64.438 67.955 1.00 0.00 LIG
3349ATOM 1414 H10 LIG 1 62.083 62.901 67.699 1.00 0.00 LIG
3350TER
3351REMARK Energy: 22.9067
3352REMARK SimpleFitness: 22.9067
3353REMARK FullFitness: -308.8832
3354REMARK InterFull: -22.2282
3355REMARK IntraFull: 14.725
3356REMARK solvFull: -402.833
3357REMARK surfFull: 101.453
3358REMARK extraFull: 0.0
3359REMARK deltaGcompsolvpol: -402.833
3360REMARK deltaGcompsolvnonpol: 101.453
3361REMARK deltaGprotsolvpol: -399.086
3362REMARK deltaGprotsolvnonpol: 100.807
3363REMARK deltaGligsolvpol: -10.7941
3364REMARK deltaGligsolvnonpol: 6.22689
3365REMARK deltaGvdw: -22.2282
3366REMARK deltaGelec: 0.0
3367REMARK deltaG: -6.189458
3368REMARK Cluster: 10
3369REMARK ClusterRank: 1
3370ATOM 1385 C1 LIG 1 54.077 62.564 70.290 1.00 0.00 LIG
3371ATOM 1386 C2 LIG 1 55.507 62.224 70.065 1.00 0.00 LIG
3372ATOM 1387 C3 LIG 1 54.437 64.508 68.773 1.00 0.00 LIG
3373ATOM 1388 C4 LIG 1 53.553 63.779 69.603 1.00 0.00 LIG
3374ATOM 1389 C5 LIG 1 54.004 65.673 68.132 1.00 0.00 LIG
3375ATOM 1390 C6 LIG 1 52.233 64.245 69.780 1.00 0.00 LIG
3376ATOM 1391 C7 LIG 1 52.692 66.106 68.327 1.00 0.00 LIG
3377ATOM 1392 C8 LIG 1 51.802 65.414 69.149 1.00 0.00 LIG
3378ATOM 1393 C9 LIG 1 56.250 62.975 69.224 1.00 0.00 LIG
3379ATOM 1394 C10 LIG 1 57.669 62.639 68.956 1.00 0.00 LIG
3380ATOM 1395 C11 LIG 1 58.119 61.300 68.932 1.00 0.00 LIG
3381ATOM 1396 C12 LIG 1 58.598 63.653 68.641 1.00 0.00 LIG
3382ATOM 1397 C13 LIG 1 59.440 60.985 68.605 1.00 0.00 LIG
3383ATOM 1398 C14 LIG 1 59.921 63.348 68.309 1.00 0.00 LIG
3384ATOM 1399 C15 LIG 1 60.324 62.014 68.292 1.00 0.00 LIG
3385ATOM 1400 O1 LIG 1 55.767 64.114 68.549 1.00 0.00 LIG
3386ATOM 1401 O2 LIG 1 52.256 67.238 67.678 1.00 0.00 LIG
3387ATOM 1402 O3 LIG 1 51.306 63.579 70.556 1.00 0.00 LIG
3388ATOM 1403 O4 LIG 1 53.376 61.882 71.024 1.00 0.00 LIG
3389ATOM 1404 O5 LIG 1 61.618 61.703 67.944 1.00 0.00 LIG
3390ATOM 1405 H1 LIG 1 55.894 61.356 70.583 1.00 0.00 LIG
3391ATOM 1406 H2 LIG 1 54.675 66.228 67.486 1.00 0.00 LIG
3392ATOM 1407 H3 LIG 1 50.784 65.764 69.282 1.00 0.00 LIG
3393ATOM 1408 H4 LIG 1 51.334 67.360 67.965 1.00 0.00 LIG
3394ATOM 1409 H5 LIG 1 51.781 62.797 70.900 1.00 0.00 LIG
3395ATOM 1410 H6 LIG 1 57.439 60.484 69.152 1.00 0.00 LIG
3396ATOM 1411 H7 LIG 1 58.295 64.695 68.648 1.00 0.00 LIG
3397ATOM 1412 H8 LIG 1 59.764 59.950 68.582 1.00 0.00 LIG
3398ATOM 1413 H9 LIG 1 60.615 64.143 68.061 1.00 0.00 LIG
3399ATOM 1414 H10 LIG 1 62.050 62.555 67.762 1.00 0.00 LIG
3400TER
3401REMARK Energy: 22.9067
3402REMARK SimpleFitness: 22.9067
3403REMARK FullFitness: -308.8832
3404REMARK InterFull: -22.2282
3405REMARK IntraFull: 14.725
3406REMARK solvFull: -402.833
3407REMARK surfFull: 101.453
3408REMARK extraFull: 0.0
3409REMARK deltaGcompsolvpol: -402.833
3410REMARK deltaGcompsolvnonpol: 101.453
3411REMARK deltaGprotsolvpol: -399.086
3412REMARK deltaGprotsolvnonpol: 100.807
3413REMARK deltaGligsolvpol: -10.7941
3414REMARK deltaGligsolvnonpol: 6.22689
3415REMARK deltaGvdw: -22.2282
3416REMARK deltaGelec: 0.0
3417REMARK deltaG: -6.189458
3418REMARK Cluster: 10
3419REMARK ClusterRank: 2
3420ATOM 1385 C1 LIG 1 54.077 62.564 70.290 1.00 0.00 LIG
3421ATOM 1386 C2 LIG 1 55.507 62.224 70.065 1.00 0.00 LIG
3422ATOM 1387 C3 LIG 1 54.437 64.508 68.773 1.00 0.00 LIG
3423ATOM 1388 C4 LIG 1 53.553 63.779 69.603 1.00 0.00 LIG
3424ATOM 1389 C5 LIG 1 54.004 65.673 68.132 1.00 0.00 LIG
3425ATOM 1390 C6 LIG 1 52.233 64.245 69.780 1.00 0.00 LIG
3426ATOM 1391 C7 LIG 1 52.692 66.106 68.327 1.00 0.00 LIG
3427ATOM 1392 C8 LIG 1 51.802 65.414 69.149 1.00 0.00 LIG
3428ATOM 1393 C9 LIG 1 56.250 62.975 69.224 1.00 0.00 LIG
3429ATOM 1394 C10 LIG 1 57.669 62.639 68.956 1.00 0.00 LIG
3430ATOM 1395 C11 LIG 1 58.119 61.300 68.932 1.00 0.00 LIG
3431ATOM 1396 C12 LIG 1 58.598 63.653 68.641 1.00 0.00 LIG
3432ATOM 1397 C13 LIG 1 59.440 60.985 68.605 1.00 0.00 LIG
3433ATOM 1398 C14 LIG 1 59.921 63.348 68.309 1.00 0.00 LIG
3434ATOM 1399 C15 LIG 1 60.324 62.014 68.292 1.00 0.00 LIG
3435ATOM 1400 O1 LIG 1 55.767 64.114 68.549 1.00 0.00 LIG
3436ATOM 1401 O2 LIG 1 52.256 67.238 67.678 1.00 0.00 LIG
3437ATOM 1402 O3 LIG 1 51.306 63.579 70.556 1.00 0.00 LIG
3438ATOM 1403 O4 LIG 1 53.376 61.882 71.024 1.00 0.00 LIG
3439ATOM 1404 O5 LIG 1 61.618 61.703 67.944 1.00 0.00 LIG
3440ATOM 1405 H1 LIG 1 55.894 61.356 70.583 1.00 0.00 LIG
3441ATOM 1406 H2 LIG 1 54.675 66.228 67.486 1.00 0.00 LIG
3442ATOM 1407 H3 LIG 1 50.784 65.764 69.282 1.00 0.00 LIG
3443ATOM 1408 H4 LIG 1 51.334 67.360 67.965 1.00 0.00 LIG
3444ATOM 1409 H5 LIG 1 51.781 62.797 70.900 1.00 0.00 LIG
3445ATOM 1410 H6 LIG 1 57.439 60.484 69.152 1.00 0.00 LIG
3446ATOM 1411 H7 LIG 1 58.295 64.695 68.648 1.00 0.00 LIG
3447ATOM 1412 H8 LIG 1 59.764 59.950 68.582 1.00 0.00 LIG
3448ATOM 1413 H9 LIG 1 60.615 64.143 68.061 1.00 0.00 LIG
3449ATOM 1414 H10 LIG 1 62.050 62.555 67.762 1.00 0.00 LIG
3450TER
3451REMARK Energy: 22.9113
3452REMARK SimpleFitness: 22.9113
3453REMARK FullFitness: -308.8139
3454REMARK InterFull: -22.2876
3455REMARK IntraFull: 14.7847
3456REMARK solvFull: -402.69
3457REMARK surfFull: 101.379
3458REMARK extraFull: 0.0
3459REMARK deltaGcompsolvpol: -402.69
3460REMARK deltaGcompsolvnonpol: 101.379
3461REMARK deltaGprotsolvpol: -399.086
3462REMARK deltaGprotsolvnonpol: 100.807
3463REMARK deltaGligsolvpol: -10.7953
3464REMARK deltaGligsolvnonpol: 6.2236
3465REMARK deltaGvdw: -22.2876
3466REMARK deltaGelec: 0.0
3467REMARK deltaG: -6.192941
3468REMARK Cluster: 10
3469REMARK ClusterRank: 3
3470ATOM 1385 C1 LIG 1 53.954 62.529 70.240 1.00 0.00 LIG
3471ATOM 1386 C2 LIG 1 55.388 62.182 70.052 1.00 0.00 LIG
3472ATOM 1387 C3 LIG 1 54.380 64.509 68.789 1.00 0.00 LIG
3473ATOM 1388 C4 LIG 1 53.465 63.770 69.575 1.00 0.00 LIG
3474ATOM 1389 C5 LIG 1 53.980 65.699 68.172 1.00 0.00 LIG
3475ATOM 1390 C6 LIG 1 52.147 64.252 69.733 1.00 0.00 LIG
3476ATOM 1391 C7 LIG 1 52.671 66.148 68.350 1.00 0.00 LIG
3477ATOM 1392 C8 LIG 1 51.750 65.447 69.129 1.00 0.00 LIG
3478ATOM 1393 C9 LIG 1 56.161 62.940 69.245 1.00 0.00 LIG
3479ATOM 1394 C10 LIG 1 57.576 62.578 68.982 1.00 0.00 LIG
3480ATOM 1395 C11 LIG 1 58.000 61.230 68.950 1.00 0.00 LIG
3481ATOM 1396 C12 LIG 1 58.527 63.575 68.676 1.00 0.00 LIG
3482ATOM 1397 C13 LIG 1 59.316 60.892 68.624 1.00 0.00 LIG
3483ATOM 1398 C14 LIG 1 59.844 63.246 68.346 1.00 0.00 LIG
3484ATOM 1399 C15 LIG 1 60.222 61.905 68.322 1.00 0.00 LIG
3485ATOM 1400 O1 LIG 1 55.709 64.102 68.586 1.00 0.00 LIG
3486ATOM 1401 O2 LIG 1 52.269 67.308 67.729 1.00 0.00 LIG
3487ATOM 1402 O3 LIG 1 51.190 63.575 70.463 1.00 0.00 LIG
3488ATOM 1403 O4 LIG 1 53.221 61.830 70.926 1.00 0.00 LIG
3489ATOM 1404 O5 LIG 1 61.510 61.569 67.973 1.00 0.00 LIG
3490ATOM 1405 H1 LIG 1 55.750 61.295 70.557 1.00 0.00 LIG
3491ATOM 1406 H2 LIG 1 54.675 66.262 67.560 1.00 0.00 LIG
3492ATOM 1407 H3 LIG 1 50.735 65.809 69.247 1.00 0.00 LIG
3493ATOM 1408 H4 LIG 1 51.344 67.439 68.001 1.00 0.00 LIG
3494ATOM 1409 H5 LIG 1 51.643 62.774 70.791 1.00 0.00 LIG
3495ATOM 1410 H6 LIG 1 57.305 60.424 69.159 1.00 0.00 LIG
3496ATOM 1411 H7 LIG 1 58.245 64.623 68.688 1.00 0.00 LIG
3497ATOM 1412 H8 LIG 1 59.619 59.850 68.593 1.00 0.00 LIG
3498ATOM 1413 H9 LIG 1 60.554 64.029 68.104 1.00 0.00 LIG
3499ATOM 1414 H10 LIG 1 61.962 62.413 67.800 1.00 0.00 LIG
3500TER
3501REMARK Energy: 22.9113
3502REMARK SimpleFitness: 22.9113
3503REMARK FullFitness: -308.8139
3504REMARK InterFull: -22.2876
3505REMARK IntraFull: 14.7847
3506REMARK solvFull: -402.69
3507REMARK surfFull: 101.379
3508REMARK extraFull: 0.0
3509REMARK deltaGcompsolvpol: -402.69
3510REMARK deltaGcompsolvnonpol: 101.379
3511REMARK deltaGprotsolvpol: -399.086
3512REMARK deltaGprotsolvnonpol: 100.807
3513REMARK deltaGligsolvpol: -10.7953
3514REMARK deltaGligsolvnonpol: 6.2236
3515REMARK deltaGvdw: -22.2876
3516REMARK deltaGelec: 0.0
3517REMARK deltaG: -6.192941
3518REMARK Cluster: 10
3519REMARK ClusterRank: 4
3520ATOM 1385 C1 LIG 1 53.954 62.529 70.240 1.00 0.00 LIG
3521ATOM 1386 C2 LIG 1 55.388 62.182 70.052 1.00 0.00 LIG
3522ATOM 1387 C3 LIG 1 54.380 64.509 68.789 1.00 0.00 LIG
3523ATOM 1388 C4 LIG 1 53.465 63.770 69.575 1.00 0.00 LIG
3524ATOM 1389 C5 LIG 1 53.980 65.699 68.172 1.00 0.00 LIG
3525ATOM 1390 C6 LIG 1 52.147 64.252 69.733 1.00 0.00 LIG
3526ATOM 1391 C7 LIG 1 52.671 66.148 68.350 1.00 0.00 LIG
3527ATOM 1392 C8 LIG 1 51.750 65.447 69.129 1.00 0.00 LIG
3528ATOM 1393 C9 LIG 1 56.161 62.940 69.245 1.00 0.00 LIG
3529ATOM 1394 C10 LIG 1 57.576 62.578 68.982 1.00 0.00 LIG
3530ATOM 1395 C11 LIG 1 58.000 61.230 68.950 1.00 0.00 LIG
3531ATOM 1396 C12 LIG 1 58.527 63.575 68.676 1.00 0.00 LIG
3532ATOM 1397 C13 LIG 1 59.316 60.892 68.624 1.00 0.00 LIG
3533ATOM 1398 C14 LIG 1 59.844 63.246 68.346 1.00 0.00 LIG
3534ATOM 1399 C15 LIG 1 60.222 61.905 68.322 1.00 0.00 LIG
3535ATOM 1400 O1 LIG 1 55.709 64.102 68.586 1.00 0.00 LIG
3536ATOM 1401 O2 LIG 1 52.269 67.308 67.729 1.00 0.00 LIG
3537ATOM 1402 O3 LIG 1 51.190 63.575 70.463 1.00 0.00 LIG
3538ATOM 1403 O4 LIG 1 53.221 61.830 70.926 1.00 0.00 LIG
3539ATOM 1404 O5 LIG 1 61.510 61.569 67.973 1.00 0.00 LIG
3540ATOM 1405 H1 LIG 1 55.750 61.295 70.557 1.00 0.00 LIG
3541ATOM 1406 H2 LIG 1 54.675 66.262 67.560 1.00 0.00 LIG
3542ATOM 1407 H3 LIG 1 50.735 65.809 69.247 1.00 0.00 LIG
3543ATOM 1408 H4 LIG 1 51.344 67.439 68.001 1.00 0.00 LIG
3544ATOM 1409 H5 LIG 1 51.643 62.774 70.791 1.00 0.00 LIG
3545ATOM 1410 H6 LIG 1 57.305 60.424 69.159 1.00 0.00 LIG
3546ATOM 1411 H7 LIG 1 58.245 64.623 68.688 1.00 0.00 LIG
3547ATOM 1412 H8 LIG 1 59.619 59.850 68.593 1.00 0.00 LIG
3548ATOM 1413 H9 LIG 1 60.554 64.029 68.104 1.00 0.00 LIG
3549ATOM 1414 H10 LIG 1 61.962 62.413 67.800 1.00 0.00 LIG
3550TER
3551REMARK Energy: 22.9113
3552REMARK SimpleFitness: 22.9113
3553REMARK FullFitness: -308.8139
3554REMARK InterFull: -22.2876
3555REMARK IntraFull: 14.7847
3556REMARK solvFull: -402.69
3557REMARK surfFull: 101.379
3558REMARK extraFull: 0.0
3559REMARK deltaGcompsolvpol: -402.69
3560REMARK deltaGcompsolvnonpol: 101.379
3561REMARK deltaGprotsolvpol: -399.086
3562REMARK deltaGprotsolvnonpol: 100.807
3563REMARK deltaGligsolvpol: -10.7953
3564REMARK deltaGligsolvnonpol: 6.2236
3565REMARK deltaGvdw: -22.2876
3566REMARK deltaGelec: 0.0
3567REMARK deltaG: -6.192941
3568REMARK Cluster: 10
3569REMARK ClusterRank: 5
3570ATOM 1385 C1 LIG 1 53.954 62.529 70.240 1.00 0.00 LIG
3571ATOM 1386 C2 LIG 1 55.388 62.182 70.052 1.00 0.00 LIG
3572ATOM 1387 C3 LIG 1 54.380 64.509 68.789 1.00 0.00 LIG
3573ATOM 1388 C4 LIG 1 53.465 63.770 69.575 1.00 0.00 LIG
3574ATOM 1389 C5 LIG 1 53.980 65.699 68.172 1.00 0.00 LIG
3575ATOM 1390 C6 LIG 1 52.147 64.252 69.733 1.00 0.00 LIG
3576ATOM 1391 C7 LIG 1 52.671 66.148 68.350 1.00 0.00 LIG
3577ATOM 1392 C8 LIG 1 51.750 65.447 69.129 1.00 0.00 LIG
3578ATOM 1393 C9 LIG 1 56.161 62.940 69.245 1.00 0.00 LIG
3579ATOM 1394 C10 LIG 1 57.576 62.578 68.982 1.00 0.00 LIG
3580ATOM 1395 C11 LIG 1 58.000 61.230 68.950 1.00 0.00 LIG
3581ATOM 1396 C12 LIG 1 58.527 63.575 68.676 1.00 0.00 LIG
3582ATOM 1397 C13 LIG 1 59.316 60.892 68.624 1.00 0.00 LIG
3583ATOM 1398 C14 LIG 1 59.844 63.246 68.346 1.00 0.00 LIG
3584ATOM 1399 C15 LIG 1 60.222 61.905 68.322 1.00 0.00 LIG
3585ATOM 1400 O1 LIG 1 55.709 64.102 68.586 1.00 0.00 LIG
3586ATOM 1401 O2 LIG 1 52.269 67.308 67.729 1.00 0.00 LIG
3587ATOM 1402 O3 LIG 1 51.190 63.575 70.463 1.00 0.00 LIG
3588ATOM 1403 O4 LIG 1 53.221 61.830 70.926 1.00 0.00 LIG
3589ATOM 1404 O5 LIG 1 61.510 61.569 67.973 1.00 0.00 LIG
3590ATOM 1405 H1 LIG 1 55.750 61.295 70.557 1.00 0.00 LIG
3591ATOM 1406 H2 LIG 1 54.675 66.262 67.560 1.00 0.00 LIG
3592ATOM 1407 H3 LIG 1 50.735 65.809 69.247 1.00 0.00 LIG
3593ATOM 1408 H4 LIG 1 51.344 67.439 68.001 1.00 0.00 LIG
3594ATOM 1409 H5 LIG 1 51.643 62.774 70.791 1.00 0.00 LIG
3595ATOM 1410 H6 LIG 1 57.305 60.424 69.159 1.00 0.00 LIG
3596ATOM 1411 H7 LIG 1 58.245 64.623 68.688 1.00 0.00 LIG
3597ATOM 1412 H8 LIG 1 59.619 59.850 68.593 1.00 0.00 LIG
3598ATOM 1413 H9 LIG 1 60.554 64.029 68.104 1.00 0.00 LIG
3599ATOM 1414 H10 LIG 1 61.962 62.413 67.800 1.00 0.00 LIG
3600TER
3601REMARK Energy: 22.9113
3602REMARK SimpleFitness: 22.9113
3603REMARK FullFitness: -308.8139
3604REMARK InterFull: -22.2876
3605REMARK IntraFull: 14.7847
3606REMARK solvFull: -402.69
3607REMARK surfFull: 101.379
3608REMARK extraFull: 0.0
3609REMARK deltaGcompsolvpol: -402.69
3610REMARK deltaGcompsolvnonpol: 101.379
3611REMARK deltaGprotsolvpol: -399.086
3612REMARK deltaGprotsolvnonpol: 100.807
3613REMARK deltaGligsolvpol: -10.7953
3614REMARK deltaGligsolvnonpol: 6.2236
3615REMARK deltaGvdw: -22.2876
3616REMARK deltaGelec: 0.0
3617REMARK deltaG: -6.192941
3618REMARK Cluster: 10
3619REMARK ClusterRank: 6
3620ATOM 1385 C1 LIG 1 53.954 62.529 70.240 1.00 0.00 LIG
3621ATOM 1386 C2 LIG 1 55.388 62.182 70.052 1.00 0.00 LIG
3622ATOM 1387 C3 LIG 1 54.380 64.509 68.789 1.00 0.00 LIG
3623ATOM 1388 C4 LIG 1 53.465 63.770 69.575 1.00 0.00 LIG
3624ATOM 1389 C5 LIG 1 53.980 65.699 68.172 1.00 0.00 LIG
3625ATOM 1390 C6 LIG 1 52.147 64.252 69.733 1.00 0.00 LIG
3626ATOM 1391 C7 LIG 1 52.671 66.148 68.350 1.00 0.00 LIG
3627ATOM 1392 C8 LIG 1 51.750 65.447 69.129 1.00 0.00 LIG
3628ATOM 1393 C9 LIG 1 56.161 62.940 69.245 1.00 0.00 LIG
3629ATOM 1394 C10 LIG 1 57.576 62.578 68.982 1.00 0.00 LIG
3630ATOM 1395 C11 LIG 1 58.000 61.230 68.950 1.00 0.00 LIG
3631ATOM 1396 C12 LIG 1 58.527 63.575 68.676 1.00 0.00 LIG
3632ATOM 1397 C13 LIG 1 59.316 60.892 68.624 1.00 0.00 LIG
3633ATOM 1398 C14 LIG 1 59.844 63.246 68.346 1.00 0.00 LIG
3634ATOM 1399 C15 LIG 1 60.222 61.905 68.322 1.00 0.00 LIG
3635ATOM 1400 O1 LIG 1 55.709 64.102 68.586 1.00 0.00 LIG
3636ATOM 1401 O2 LIG 1 52.269 67.308 67.729 1.00 0.00 LIG
3637ATOM 1402 O3 LIG 1 51.190 63.575 70.463 1.00 0.00 LIG
3638ATOM 1403 O4 LIG 1 53.221 61.830 70.926 1.00 0.00 LIG
3639ATOM 1404 O5 LIG 1 61.510 61.569 67.973 1.00 0.00 LIG
3640ATOM 1405 H1 LIG 1 55.750 61.295 70.557 1.00 0.00 LIG
3641ATOM 1406 H2 LIG 1 54.675 66.262 67.560 1.00 0.00 LIG
3642ATOM 1407 H3 LIG 1 50.735 65.809 69.247 1.00 0.00 LIG
3643ATOM 1408 H4 LIG 1 51.344 67.439 68.001 1.00 0.00 LIG
3644ATOM 1409 H5 LIG 1 51.643 62.774 70.791 1.00 0.00 LIG
3645ATOM 1410 H6 LIG 1 57.305 60.424 69.159 1.00 0.00 LIG
3646ATOM 1411 H7 LIG 1 58.245 64.623 68.688 1.00 0.00 LIG
3647ATOM 1412 H8 LIG 1 59.619 59.850 68.593 1.00 0.00 LIG
3648ATOM 1413 H9 LIG 1 60.554 64.029 68.104 1.00 0.00 LIG
3649ATOM 1414 H10 LIG 1 61.962 62.413 67.800 1.00 0.00 LIG
3650TER
3651REMARK Energy: 22.9113
3652REMARK SimpleFitness: 22.9113
3653REMARK FullFitness: -308.8139
3654REMARK InterFull: -22.2876
3655REMARK IntraFull: 14.7847
3656REMARK solvFull: -402.69
3657REMARK surfFull: 101.379
3658REMARK extraFull: 0.0
3659REMARK deltaGcompsolvpol: -402.69
3660REMARK deltaGcompsolvnonpol: 101.379
3661REMARK deltaGprotsolvpol: -399.086
3662REMARK deltaGprotsolvnonpol: 100.807
3663REMARK deltaGligsolvpol: -10.7953
3664REMARK deltaGligsolvnonpol: 6.2236
3665REMARK deltaGvdw: -22.2876
3666REMARK deltaGelec: 0.0
3667REMARK deltaG: -6.192941
3668REMARK Cluster: 10
3669REMARK ClusterRank: 7
3670ATOM 1385 C1 LIG 1 53.954 62.529 70.240 1.00 0.00 LIG
3671ATOM 1386 C2 LIG 1 55.388 62.182 70.052 1.00 0.00 LIG
3672ATOM 1387 C3 LIG 1 54.380 64.509 68.789 1.00 0.00 LIG
3673ATOM 1388 C4 LIG 1 53.465 63.770 69.575 1.00 0.00 LIG
3674ATOM 1389 C5 LIG 1 53.980 65.699 68.172 1.00 0.00 LIG
3675ATOM 1390 C6 LIG 1 52.147 64.252 69.733 1.00 0.00 LIG
3676ATOM 1391 C7 LIG 1 52.671 66.148 68.350 1.00 0.00 LIG
3677ATOM 1392 C8 LIG 1 51.750 65.447 69.129 1.00 0.00 LIG
3678ATOM 1393 C9 LIG 1 56.161 62.940 69.245 1.00 0.00 LIG
3679ATOM 1394 C10 LIG 1 57.576 62.578 68.982 1.00 0.00 LIG
3680ATOM 1395 C11 LIG 1 58.000 61.230 68.950 1.00 0.00 LIG
3681ATOM 1396 C12 LIG 1 58.527 63.575 68.676 1.00 0.00 LIG
3682ATOM 1397 C13 LIG 1 59.316 60.892 68.624 1.00 0.00 LIG
3683ATOM 1398 C14 LIG 1 59.844 63.246 68.346 1.00 0.00 LIG
3684ATOM 1399 C15 LIG 1 60.222 61.905 68.322 1.00 0.00 LIG
3685ATOM 1400 O1 LIG 1 55.709 64.102 68.586 1.00 0.00 LIG
3686ATOM 1401 O2 LIG 1 52.269 67.308 67.729 1.00 0.00 LIG
3687ATOM 1402 O3 LIG 1 51.190 63.575 70.463 1.00 0.00 LIG
3688ATOM 1403 O4 LIG 1 53.221 61.830 70.926 1.00 0.00 LIG
3689ATOM 1404 O5 LIG 1 61.510 61.569 67.973 1.00 0.00 LIG
3690ATOM 1405 H1 LIG 1 55.750 61.295 70.557 1.00 0.00 LIG
3691ATOM 1406 H2 LIG 1 54.675 66.262 67.560 1.00 0.00 LIG
3692ATOM 1407 H3 LIG 1 50.735 65.809 69.247 1.00 0.00 LIG
3693ATOM 1408 H4 LIG 1 51.344 67.439 68.001 1.00 0.00 LIG
3694ATOM 1409 H5 LIG 1 51.643 62.774 70.791 1.00 0.00 LIG
3695ATOM 1410 H6 LIG 1 57.305 60.424 69.159 1.00 0.00 LIG
3696ATOM 1411 H7 LIG 1 58.245 64.623 68.688 1.00 0.00 LIG
3697ATOM 1412 H8 LIG 1 59.619 59.850 68.593 1.00 0.00 LIG
3698ATOM 1413 H9 LIG 1 60.554 64.029 68.104 1.00 0.00 LIG
3699ATOM 1414 H10 LIG 1 61.962 62.413 67.800 1.00 0.00 LIG
3700TER
3701REMARK Energy: 23.8386
3702REMARK SimpleFitness: 23.8386
3703REMARK FullFitness: -308.75882
3704REMARK InterFull: -26.5081
3705REMARK IntraFull: 16.3023
3706REMARK solvFull: -398.342
3707REMARK surfFull: 99.789
3708REMARK extraFull: 0.0
3709REMARK deltaGcompsolvpol: -398.342
3710REMARK deltaGcompsolvnonpol: 99.789
3711REMARK deltaGprotsolvpol: -399.086
3712REMARK deltaGprotsolvnonpol: 100.807
3713REMARK deltaGligsolvpol: -10.8602
3714REMARK deltaGligsolvnonpol: 6.40076
3715REMARK deltaGvdw: -26.5081
3716REMARK deltaGelec: 0.0
3717REMARK deltaG: -6.4893045
3718REMARK Cluster: 11
3719REMARK ClusterRank: 0
3720ATOM 1385 C1 LIG 1 54.153 38.609 51.092 1.00 0.00 LIG
3721ATOM 1386 C2 LIG 1 55.242 39.008 50.158 1.00 0.00 LIG
3722ATOM 1387 C3 LIG 1 53.900 41.033 51.629 1.00 0.00 LIG
3723ATOM 1388 C4 LIG 1 53.479 39.700 51.857 1.00 0.00 LIG
3724ATOM 1389 C5 LIG 1 53.263 42.098 52.271 1.00 0.00 LIG
3725ATOM 1390 C6 LIG 1 52.407 39.463 52.745 1.00 0.00 LIG
3726ATOM 1391 C7 LIG 1 52.205 41.830 53.139 1.00 0.00 LIG
3727ATOM 1392 C8 LIG 1 51.768 40.527 53.387 1.00 0.00 LIG
3728ATOM 1393 C9 LIG 1 55.589 40.309 50.084 1.00 0.00 LIG
3729ATOM 1394 C10 LIG 1 56.831 40.692 49.419 1.00 0.00 LIG
3730ATOM 1395 C11 LIG 1 56.850 40.967 48.042 1.00 0.00 LIG
3731ATOM 1396 C12 LIG 1 57.987 40.903 50.187 1.00 0.00 LIG
3732ATOM 1397 C13 LIG 1 58.008 41.472 47.443 1.00 0.00 LIG
3733ATOM 1398 C14 LIG 1 59.144 41.407 49.593 1.00 0.00 LIG
3734ATOM 1399 C15 LIG 1 59.140 41.691 48.229 1.00 0.00 LIG
3735ATOM 1400 O1 LIG 1 54.962 41.358 50.772 1.00 0.00 LIG
3736ATOM 1401 O2 LIG 1 51.577 42.881 53.767 1.00 0.00 LIG
3737ATOM 1402 O3 LIG 1 51.935 38.193 53.014 1.00 0.00 LIG
3738ATOM 1403 O4 LIG 1 53.839 37.435 51.231 1.00 0.00 LIG
3739ATOM 1404 O5 LIG 1 60.275 42.209 47.648 1.00 0.00 LIG
3740ATOM 1405 H1 LIG 1 55.757 38.226 49.615 1.00 0.00 LIG
3741ATOM 1406 H2 LIG 1 53.585 43.120 52.098 1.00 0.00 LIG
3742ATOM 1407 H3 LIG 1 50.944 40.339 54.067 1.00 0.00 LIG
3743ATOM 1408 H4 LIG 1 50.876 42.477 54.307 1.00 0.00 LIG
3744ATOM 1409 H5 LIG 1 52.493 37.599 52.476 1.00 0.00 LIG
3745ATOM 1410 H6 LIG 1 55.962 40.811 47.438 1.00 0.00 LIG
3746ATOM 1411 H7 LIG 1 57.988 40.689 51.251 1.00 0.00 LIG
3747ATOM 1412 H8 LIG 1 58.022 41.699 46.382 1.00 0.00 LIG
3748ATOM 1413 H9 LIG 1 60.028 41.578 50.194 1.00 0.00 LIG
3749ATOM 1414 H10 LIG 1 60.892 42.380 48.386 1.00 0.00 LIG
3750TER
3751REMARK Energy: 23.8386
3752REMARK SimpleFitness: 23.8386
3753REMARK FullFitness: -308.75882
3754REMARK InterFull: -26.5081
3755REMARK IntraFull: 16.3023
3756REMARK solvFull: -398.342
3757REMARK surfFull: 99.789
3758REMARK extraFull: 0.0
3759REMARK deltaGcompsolvpol: -398.342
3760REMARK deltaGcompsolvnonpol: 99.789
3761REMARK deltaGprotsolvpol: -399.086
3762REMARK deltaGprotsolvnonpol: 100.807
3763REMARK deltaGligsolvpol: -10.8602
3764REMARK deltaGligsolvnonpol: 6.40076
3765REMARK deltaGvdw: -26.5081
3766REMARK deltaGelec: 0.0
3767REMARK deltaG: -6.4893045
3768REMARK Cluster: 11
3769REMARK ClusterRank: 1
3770ATOM 1385 C1 LIG 1 54.153 38.609 51.092 1.00 0.00 LIG
3771ATOM 1386 C2 LIG 1 55.242 39.008 50.158 1.00 0.00 LIG
3772ATOM 1387 C3 LIG 1 53.900 41.033 51.629 1.00 0.00 LIG
3773ATOM 1388 C4 LIG 1 53.479 39.700 51.857 1.00 0.00 LIG
3774ATOM 1389 C5 LIG 1 53.263 42.098 52.271 1.00 0.00 LIG
3775ATOM 1390 C6 LIG 1 52.407 39.463 52.745 1.00 0.00 LIG
3776ATOM 1391 C7 LIG 1 52.205 41.830 53.139 1.00 0.00 LIG
3777ATOM 1392 C8 LIG 1 51.768 40.527 53.387 1.00 0.00 LIG
3778ATOM 1393 C9 LIG 1 55.589 40.309 50.084 1.00 0.00 LIG
3779ATOM 1394 C10 LIG 1 56.831 40.692 49.419 1.00 0.00 LIG
3780ATOM 1395 C11 LIG 1 56.850 40.967 48.042 1.00 0.00 LIG
3781ATOM 1396 C12 LIG 1 57.987 40.903 50.187 1.00 0.00 LIG
3782ATOM 1397 C13 LIG 1 58.008 41.472 47.443 1.00 0.00 LIG
3783ATOM 1398 C14 LIG 1 59.144 41.407 49.593 1.00 0.00 LIG
3784ATOM 1399 C15 LIG 1 59.140 41.691 48.229 1.00 0.00 LIG
3785ATOM 1400 O1 LIG 1 54.962 41.358 50.772 1.00 0.00 LIG
3786ATOM 1401 O2 LIG 1 51.577 42.881 53.767 1.00 0.00 LIG
3787ATOM 1402 O3 LIG 1 51.935 38.193 53.014 1.00 0.00 LIG
3788ATOM 1403 O4 LIG 1 53.839 37.435 51.231 1.00 0.00 LIG
3789ATOM 1404 O5 LIG 1 60.275 42.209 47.648 1.00 0.00 LIG
3790ATOM 1405 H1 LIG 1 55.757 38.226 49.615 1.00 0.00 LIG
3791ATOM 1406 H2 LIG 1 53.585 43.120 52.098 1.00 0.00 LIG
3792ATOM 1407 H3 LIG 1 50.944 40.339 54.067 1.00 0.00 LIG
3793ATOM 1408 H4 LIG 1 50.876 42.477 54.307 1.00 0.00 LIG
3794ATOM 1409 H5 LIG 1 52.493 37.599 52.476 1.00 0.00 LIG
3795ATOM 1410 H6 LIG 1 55.962 40.811 47.438 1.00 0.00 LIG
3796ATOM 1411 H7 LIG 1 57.988 40.689 51.251 1.00 0.00 LIG
3797ATOM 1412 H8 LIG 1 58.022 41.699 46.382 1.00 0.00 LIG
3798ATOM 1413 H9 LIG 1 60.028 41.578 50.194 1.00 0.00 LIG
3799ATOM 1414 H10 LIG 1 60.892 42.380 48.386 1.00 0.00 LIG
3800TER
3801REMARK Energy: 23.8386
3802REMARK SimpleFitness: 23.8386
3803REMARK FullFitness: -308.75882
3804REMARK InterFull: -26.5081
3805REMARK IntraFull: 16.3023
3806REMARK solvFull: -398.342
3807REMARK surfFull: 99.789
3808REMARK extraFull: 0.0
3809REMARK deltaGcompsolvpol: -398.342
3810REMARK deltaGcompsolvnonpol: 99.789
3811REMARK deltaGprotsolvpol: -399.086
3812REMARK deltaGprotsolvnonpol: 100.807
3813REMARK deltaGligsolvpol: -10.8602
3814REMARK deltaGligsolvnonpol: 6.40076
3815REMARK deltaGvdw: -26.5081
3816REMARK deltaGelec: 0.0
3817REMARK deltaG: -6.4893045
3818REMARK Cluster: 11
3819REMARK ClusterRank: 2
3820ATOM 1385 C1 LIG 1 54.153 38.609 51.092 1.00 0.00 LIG
3821ATOM 1386 C2 LIG 1 55.242 39.008 50.158 1.00 0.00 LIG
3822ATOM 1387 C3 LIG 1 53.900 41.033 51.629 1.00 0.00 LIG
3823ATOM 1388 C4 LIG 1 53.479 39.700 51.857 1.00 0.00 LIG
3824ATOM 1389 C5 LIG 1 53.263 42.098 52.271 1.00 0.00 LIG
3825ATOM 1390 C6 LIG 1 52.407 39.463 52.745 1.00 0.00 LIG
3826ATOM 1391 C7 LIG 1 52.205 41.830 53.139 1.00 0.00 LIG
3827ATOM 1392 C8 LIG 1 51.768 40.527 53.387 1.00 0.00 LIG
3828ATOM 1393 C9 LIG 1 55.589 40.309 50.084 1.00 0.00 LIG
3829ATOM 1394 C10 LIG 1 56.831 40.692 49.419 1.00 0.00 LIG
3830ATOM 1395 C11 LIG 1 56.850 40.967 48.042 1.00 0.00 LIG
3831ATOM 1396 C12 LIG 1 57.987 40.903 50.187 1.00 0.00 LIG
3832ATOM 1397 C13 LIG 1 58.008 41.472 47.443 1.00 0.00 LIG
3833ATOM 1398 C14 LIG 1 59.144 41.407 49.593 1.00 0.00 LIG
3834ATOM 1399 C15 LIG 1 59.140 41.691 48.229 1.00 0.00 LIG
3835ATOM 1400 O1 LIG 1 54.962 41.358 50.772 1.00 0.00 LIG
3836ATOM 1401 O2 LIG 1 51.577 42.881 53.767 1.00 0.00 LIG
3837ATOM 1402 O3 LIG 1 51.935 38.193 53.014 1.00 0.00 LIG
3838ATOM 1403 O4 LIG 1 53.839 37.435 51.231 1.00 0.00 LIG
3839ATOM 1404 O5 LIG 1 60.275 42.209 47.648 1.00 0.00 LIG
3840ATOM 1405 H1 LIG 1 55.757 38.226 49.615 1.00 0.00 LIG
3841ATOM 1406 H2 LIG 1 53.585 43.120 52.098 1.00 0.00 LIG
3842ATOM 1407 H3 LIG 1 50.944 40.339 54.067 1.00 0.00 LIG
3843ATOM 1408 H4 LIG 1 50.876 42.477 54.307 1.00 0.00 LIG
3844ATOM 1409 H5 LIG 1 52.493 37.599 52.476 1.00 0.00 LIG
3845ATOM 1410 H6 LIG 1 55.962 40.811 47.438 1.00 0.00 LIG
3846ATOM 1411 H7 LIG 1 57.988 40.689 51.251 1.00 0.00 LIG
3847ATOM 1412 H8 LIG 1 58.022 41.699 46.382 1.00 0.00 LIG
3848ATOM 1413 H9 LIG 1 60.028 41.578 50.194 1.00 0.00 LIG
3849ATOM 1414 H10 LIG 1 60.892 42.380 48.386 1.00 0.00 LIG
3850TER
3851REMARK Energy: 23.913
3852REMARK SimpleFitness: 23.913
3853REMARK FullFitness: -307.55
3854REMARK InterFull: -25.4058
3855REMARK IntraFull: 15.7493
3856REMARK solvFull: -397.386
3857REMARK surfFull: 99.4925
3858REMARK extraFull: 0.0
3859REMARK deltaGcompsolvpol: -397.386
3860REMARK deltaGcompsolvnonpol: 99.4925
3861REMARK deltaGprotsolvpol: -399.086
3862REMARK deltaGprotsolvnonpol: 100.807
3863REMARK deltaGligsolvpol: -10.8414
3864REMARK deltaGligsolvnonpol: 6.36864
3865REMARK deltaGvdw: -25.4058
3866REMARK deltaGelec: 0.0
3867REMARK deltaG: -6.3526793
3868REMARK Cluster: 11
3869REMARK ClusterRank: 3
3870ATOM 1385 C1 LIG 1 53.934 38.962 51.166 1.00 0.00 LIG
3871ATOM 1386 C2 LIG 1 55.077 39.236 50.253 1.00 0.00 LIG
3872ATOM 1387 C3 LIG 1 54.252 41.274 52.050 1.00 0.00 LIG
3873ATOM 1388 C4 LIG 1 53.512 40.068 52.079 1.00 0.00 LIG
3874ATOM 1389 C5 LIG 1 53.876 42.357 52.850 1.00 0.00 LIG
3875ATOM 1390 C6 LIG 1 52.384 39.976 52.924 1.00 0.00 LIG
3876ATOM 1391 C7 LIG 1 52.753 42.236 53.669 1.00 0.00 LIG
3877ATOM 1392 C8 LIG 1 52.001 41.061 53.717 1.00 0.00 LIG
3878ATOM 1393 C9 LIG 1 55.715 40.420 50.345 1.00 0.00 LIG
3879ATOM 1394 C10 LIG 1 56.908 40.684 49.541 1.00 0.00 LIG
3880ATOM 1395 C11 LIG 1 56.806 40.905 48.156 1.00 0.00 LIG
3881ATOM 1396 C12 LIG 1 58.144 40.873 50.180 1.00 0.00 LIG
3882ATOM 1397 C13 LIG 1 57.918 41.343 47.428 1.00 0.00 LIG
3883ATOM 1398 C14 LIG 1 59.255 41.304 49.457 1.00 0.00 LIG
3884ATOM 1399 C15 LIG 1 59.129 41.545 48.092 1.00 0.00 LIG
3885ATOM 1400 O1 LIG 1 55.376 41.455 51.230 1.00 0.00 LIG
3886ATOM 1401 O2 LIG 1 52.375 43.309 54.444 1.00 0.00 LIG
3887ATOM 1402 O3 LIG 1 51.603 38.839 52.995 1.00 0.00 LIG
3888ATOM 1403 O4 LIG 1 53.350 37.889 51.143 1.00 0.00 LIG
3889ATOM 1404 O5 LIG 1 60.221 42.004 47.392 1.00 0.00 LIG
3890ATOM 1405 H1 LIG 1 55.375 38.454 49.564 1.00 0.00 LIG
3891ATOM 1406 H2 LIG 1 54.442 43.282 52.828 1.00 0.00 LIG
3892ATOM 1407 H3 LIG 1 51.128 40.987 54.358 1.00 0.00 LIG
3893ATOM 1408 H4 LIG 1 51.580 43.014 54.919 1.00 0.00 LIG
3894ATOM 1409 H5 LIG 1 52.020 38.210 52.374 1.00 0.00 LIG
3895ATOM 1410 H6 LIG 1 55.859 40.766 47.645 1.00 0.00 LIG
3896ATOM 1411 H7 LIG 1 58.244 40.694 51.245 1.00 0.00 LIG
3897ATOM 1412 H8 LIG 1 57.837 41.531 46.363 1.00 0.00 LIG
3898ATOM 1413 H9 LIG 1 60.201 41.452 49.960 1.00 0.00 LIG
3899ATOM 1414 H10 LIG 1 60.916 42.139 48.063 1.00 0.00 LIG
3900TER
3901REMARK Energy: 24.441
3902REMARK SimpleFitness: 24.441
3903REMARK FullFitness: -306.336
3904REMARK InterFull: -23.0587
3905REMARK IntraFull: 15.1814
3906REMARK solvFull: -398.088
3907REMARK surfFull: 99.6293
3908REMARK extraFull: 0.0
3909REMARK deltaGcompsolvpol: -398.088
3910REMARK deltaGcompsolvnonpol: 99.6293
3911REMARK deltaGprotsolvpol: -399.086
3912REMARK deltaGprotsolvnonpol: 100.807
3913REMARK deltaGligsolvpol: -10.8178
3914REMARK deltaGligsolvnonpol: 6.33521
3915REMARK deltaGvdw: -23.0587
3916REMARK deltaGelec: 0.0
3917REMARK deltaG: -6.158948
3918REMARK Cluster: 11
3919REMARK ClusterRank: 4
3920ATOM 1385 C1 LIG 1 54.258 39.149 50.942 1.00 0.00 LIG
3921ATOM 1386 C2 LIG 1 55.280 39.415 49.893 1.00 0.00 LIG
3922ATOM 1387 C3 LIG 1 54.681 41.467 51.761 1.00 0.00 LIG
3923ATOM 1388 C4 LIG 1 53.945 40.264 51.885 1.00 0.00 LIG
3924ATOM 1389 C5 LIG 1 54.412 42.552 52.600 1.00 0.00 LIG
3925ATOM 1390 C6 LIG 1 52.933 40.177 52.865 1.00 0.00 LIG
3926ATOM 1391 C7 LIG 1 53.405 42.434 53.558 1.00 0.00 LIG
3927ATOM 1392 C8 LIG 1 52.660 41.262 53.702 1.00 0.00 LIG
3928ATOM 1393 C9 LIG 1 55.915 40.605 49.884 1.00 0.00 LIG
3929ATOM 1394 C10 LIG 1 56.919 40.909 48.858 1.00 0.00 LIG
3930ATOM 1395 C11 LIG 1 56.576 40.896 47.492 1.00 0.00 LIG
3931ATOM 1396 C12 LIG 1 58.195 41.365 49.237 1.00 0.00 LIG
3932ATOM 1397 C13 LIG 1 57.483 41.346 46.528 1.00 0.00 LIG
3933ATOM 1398 C14 LIG 1 59.106 41.810 48.278 1.00 0.00 LIG
3934ATOM 1399 C15 LIG 1 58.737 41.800 46.935 1.00 0.00 LIG
3935ATOM 1400 O1 LIG 1 55.694 41.641 50.806 1.00 0.00 LIG
3936ATOM 1401 O2 LIG 1 53.137 43.507 54.378 1.00 0.00 LIG
3937ATOM 1402 O3 LIG 1 52.165 39.042 53.038 1.00 0.00 LIG
3938ATOM 1403 O4 LIG 1 53.683 38.072 51.006 1.00 0.00 LIG
3939ATOM 1404 O5 LIG 1 59.631 42.248 45.990 1.00 0.00 LIG
3940ATOM 1405 H1 LIG 1 55.481 38.631 49.173 1.00 0.00 LIG
3941ATOM 1406 H2 LIG 1 54.971 43.477 52.506 1.00 0.00 LIG
3942ATOM 1407 H3 LIG 1 51.878 41.190 54.451 1.00 0.00 LIG
3943ATOM 1408 H4 LIG 1 52.410 43.214 54.954 1.00 0.00 LIG
3944ATOM 1409 H5 LIG 1 52.504 38.409 52.375 1.00 0.00 LIG
3945ATOM 1410 H6 LIG 1 55.596 40.555 47.175 1.00 0.00 LIG
3946ATOM 1411 H7 LIG 1 58.482 41.384 50.284 1.00 0.00 LIG
3947ATOM 1412 H8 LIG 1 57.211 41.346 45.478 1.00 0.00 LIG
3948ATOM 1413 H9 LIG 1 60.084 42.162 48.580 1.00 0.00 LIG
3949ATOM 1414 H10 LIG 1 60.428 42.493 46.490 1.00 0.00 LIG
3950TER
3951REMARK Energy: 24.441
3952REMARK SimpleFitness: 24.441
3953REMARK FullFitness: -306.336
3954REMARK InterFull: -23.0587
3955REMARK IntraFull: 15.1814
3956REMARK solvFull: -398.088
3957REMARK surfFull: 99.6293
3958REMARK extraFull: 0.0
3959REMARK deltaGcompsolvpol: -398.088
3960REMARK deltaGcompsolvnonpol: 99.6293
3961REMARK deltaGprotsolvpol: -399.086
3962REMARK deltaGprotsolvnonpol: 100.807
3963REMARK deltaGligsolvpol: -10.8178
3964REMARK deltaGligsolvnonpol: 6.33521
3965REMARK deltaGvdw: -23.0587
3966REMARK deltaGelec: 0.0
3967REMARK deltaG: -6.158948
3968REMARK Cluster: 11
3969REMARK ClusterRank: 5
3970ATOM 1385 C1 LIG 1 54.258 39.149 50.942 1.00 0.00 LIG
3971ATOM 1386 C2 LIG 1 55.280 39.415 49.893 1.00 0.00 LIG
3972ATOM 1387 C3 LIG 1 54.681 41.467 51.761 1.00 0.00 LIG
3973ATOM 1388 C4 LIG 1 53.945 40.264 51.885 1.00 0.00 LIG
3974ATOM 1389 C5 LIG 1 54.412 42.552 52.600 1.00 0.00 LIG
3975ATOM 1390 C6 LIG 1 52.933 40.177 52.865 1.00 0.00 LIG
3976ATOM 1391 C7 LIG 1 53.405 42.434 53.558 1.00 0.00 LIG
3977ATOM 1392 C8 LIG 1 52.660 41.262 53.702 1.00 0.00 LIG
3978ATOM 1393 C9 LIG 1 55.915 40.605 49.884 1.00 0.00 LIG
3979ATOM 1394 C10 LIG 1 56.919 40.909 48.858 1.00 0.00 LIG
3980ATOM 1395 C11 LIG 1 56.576 40.896 47.492 1.00 0.00 LIG
3981ATOM 1396 C12 LIG 1 58.195 41.365 49.237 1.00 0.00 LIG
3982ATOM 1397 C13 LIG 1 57.483 41.346 46.528 1.00 0.00 LIG
3983ATOM 1398 C14 LIG 1 59.106 41.810 48.278 1.00 0.00 LIG
3984ATOM 1399 C15 LIG 1 58.737 41.800 46.935 1.00 0.00 LIG
3985ATOM 1400 O1 LIG 1 55.694 41.641 50.806 1.00 0.00 LIG
3986ATOM 1401 O2 LIG 1 53.137 43.507 54.378 1.00 0.00 LIG
3987ATOM 1402 O3 LIG 1 52.165 39.042 53.038 1.00 0.00 LIG
3988ATOM 1403 O4 LIG 1 53.683 38.072 51.006 1.00 0.00 LIG
3989ATOM 1404 O5 LIG 1 59.631 42.248 45.990 1.00 0.00 LIG
3990ATOM 1405 H1 LIG 1 55.481 38.631 49.173 1.00 0.00 LIG
3991ATOM 1406 H2 LIG 1 54.971 43.477 52.506 1.00 0.00 LIG
3992ATOM 1407 H3 LIG 1 51.878 41.190 54.451 1.00 0.00 LIG
3993ATOM 1408 H4 LIG 1 52.410 43.214 54.954 1.00 0.00 LIG
3994ATOM 1409 H5 LIG 1 52.504 38.409 52.375 1.00 0.00 LIG
3995ATOM 1410 H6 LIG 1 55.596 40.555 47.175 1.00 0.00 LIG
3996ATOM 1411 H7 LIG 1 58.482 41.384 50.284 1.00 0.00 LIG
3997ATOM 1412 H8 LIG 1 57.211 41.346 45.478 1.00 0.00 LIG
3998ATOM 1413 H9 LIG 1 60.084 42.162 48.580 1.00 0.00 LIG
3999ATOM 1414 H10 LIG 1 60.428 42.493 46.490 1.00 0.00 LIG
4000TER
4001REMARK Energy: 24.441
4002REMARK SimpleFitness: 24.441
4003REMARK FullFitness: -306.336
4004REMARK InterFull: -23.0587
4005REMARK IntraFull: 15.1814
4006REMARK solvFull: -398.088
4007REMARK surfFull: 99.6293
4008REMARK extraFull: 0.0
4009REMARK deltaGcompsolvpol: -398.088
4010REMARK deltaGcompsolvnonpol: 99.6293
4011REMARK deltaGprotsolvpol: -399.086
4012REMARK deltaGprotsolvnonpol: 100.807
4013REMARK deltaGligsolvpol: -10.8178
4014REMARK deltaGligsolvnonpol: 6.33521
4015REMARK deltaGvdw: -23.0587
4016REMARK deltaGelec: 0.0
4017REMARK deltaG: -6.158948
4018REMARK Cluster: 11
4019REMARK ClusterRank: 6
4020ATOM 1385 C1 LIG 1 54.258 39.149 50.942 1.00 0.00 LIG
4021ATOM 1386 C2 LIG 1 55.280 39.415 49.893 1.00 0.00 LIG
4022ATOM 1387 C3 LIG 1 54.681 41.467 51.761 1.00 0.00 LIG
4023ATOM 1388 C4 LIG 1 53.945 40.264 51.885 1.00 0.00 LIG
4024ATOM 1389 C5 LIG 1 54.412 42.552 52.600 1.00 0.00 LIG
4025ATOM 1390 C6 LIG 1 52.933 40.177 52.865 1.00 0.00 LIG
4026ATOM 1391 C7 LIG 1 53.405 42.434 53.558 1.00 0.00 LIG
4027ATOM 1392 C8 LIG 1 52.660 41.262 53.702 1.00 0.00 LIG
4028ATOM 1393 C9 LIG 1 55.915 40.605 49.884 1.00 0.00 LIG
4029ATOM 1394 C10 LIG 1 56.919 40.909 48.858 1.00 0.00 LIG
4030ATOM 1395 C11 LIG 1 56.576 40.896 47.492 1.00 0.00 LIG
4031ATOM 1396 C12 LIG 1 58.195 41.365 49.237 1.00 0.00 LIG
4032ATOM 1397 C13 LIG 1 57.483 41.346 46.528 1.00 0.00 LIG
4033ATOM 1398 C14 LIG 1 59.106 41.810 48.278 1.00 0.00 LIG
4034ATOM 1399 C15 LIG 1 58.737 41.800 46.935 1.00 0.00 LIG
4035ATOM 1400 O1 LIG 1 55.694 41.641 50.806 1.00 0.00 LIG
4036ATOM 1401 O2 LIG 1 53.137 43.507 54.378 1.00 0.00 LIG
4037ATOM 1402 O3 LIG 1 52.165 39.042 53.038 1.00 0.00 LIG
4038ATOM 1403 O4 LIG 1 53.683 38.072 51.006 1.00 0.00 LIG
4039ATOM 1404 O5 LIG 1 59.631 42.248 45.990 1.00 0.00 LIG
4040ATOM 1405 H1 LIG 1 55.481 38.631 49.173 1.00 0.00 LIG
4041ATOM 1406 H2 LIG 1 54.971 43.477 52.506 1.00 0.00 LIG
4042ATOM 1407 H3 LIG 1 51.878 41.190 54.451 1.00 0.00 LIG
4043ATOM 1408 H4 LIG 1 52.410 43.214 54.954 1.00 0.00 LIG
4044ATOM 1409 H5 LIG 1 52.504 38.409 52.375 1.00 0.00 LIG
4045ATOM 1410 H6 LIG 1 55.596 40.555 47.175 1.00 0.00 LIG
4046ATOM 1411 H7 LIG 1 58.482 41.384 50.284 1.00 0.00 LIG
4047ATOM 1412 H8 LIG 1 57.211 41.346 45.478 1.00 0.00 LIG
4048ATOM 1413 H9 LIG 1 60.084 42.162 48.580 1.00 0.00 LIG
4049ATOM 1414 H10 LIG 1 60.428 42.493 46.490 1.00 0.00 LIG
4050TER
4051REMARK Energy: 24.441
4052REMARK SimpleFitness: 24.441
4053REMARK FullFitness: -306.336
4054REMARK InterFull: -23.0587
4055REMARK IntraFull: 15.1814
4056REMARK solvFull: -398.088
4057REMARK surfFull: 99.6293
4058REMARK extraFull: 0.0
4059REMARK deltaGcompsolvpol: -398.088
4060REMARK deltaGcompsolvnonpol: 99.6293
4061REMARK deltaGprotsolvpol: -399.086
4062REMARK deltaGprotsolvnonpol: 100.807
4063REMARK deltaGligsolvpol: -10.8178
4064REMARK deltaGligsolvnonpol: 6.33521
4065REMARK deltaGvdw: -23.0587
4066REMARK deltaGelec: 0.0
4067REMARK deltaG: -6.158948
4068REMARK Cluster: 11
4069REMARK ClusterRank: 7
4070ATOM 1385 C1 LIG 1 54.258 39.149 50.942 1.00 0.00 LIG
4071ATOM 1386 C2 LIG 1 55.280 39.415 49.893 1.00 0.00 LIG
4072ATOM 1387 C3 LIG 1 54.681 41.467 51.761 1.00 0.00 LIG
4073ATOM 1388 C4 LIG 1 53.945 40.264 51.885 1.00 0.00 LIG
4074ATOM 1389 C5 LIG 1 54.412 42.552 52.600 1.00 0.00 LIG
4075ATOM 1390 C6 LIG 1 52.933 40.177 52.865 1.00 0.00 LIG
4076ATOM 1391 C7 LIG 1 53.405 42.434 53.558 1.00 0.00 LIG
4077ATOM 1392 C8 LIG 1 52.660 41.262 53.702 1.00 0.00 LIG
4078ATOM 1393 C9 LIG 1 55.915 40.605 49.884 1.00 0.00 LIG
4079ATOM 1394 C10 LIG 1 56.919 40.909 48.858 1.00 0.00 LIG
4080ATOM 1395 C11 LIG 1 56.576 40.896 47.492 1.00 0.00 LIG
4081ATOM 1396 C12 LIG 1 58.195 41.365 49.237 1.00 0.00 LIG
4082ATOM 1397 C13 LIG 1 57.483 41.346 46.528 1.00 0.00 LIG
4083ATOM 1398 C14 LIG 1 59.106 41.810 48.278 1.00 0.00 LIG
4084ATOM 1399 C15 LIG 1 58.737 41.800 46.935 1.00 0.00 LIG
4085ATOM 1400 O1 LIG 1 55.694 41.641 50.806 1.00 0.00 LIG
4086ATOM 1401 O2 LIG 1 53.137 43.507 54.378 1.00 0.00 LIG
4087ATOM 1402 O3 LIG 1 52.165 39.042 53.038 1.00 0.00 LIG
4088ATOM 1403 O4 LIG 1 53.683 38.072 51.006 1.00 0.00 LIG
4089ATOM 1404 O5 LIG 1 59.631 42.248 45.990 1.00 0.00 LIG
4090ATOM 1405 H1 LIG 1 55.481 38.631 49.173 1.00 0.00 LIG
4091ATOM 1406 H2 LIG 1 54.971 43.477 52.506 1.00 0.00 LIG
4092ATOM 1407 H3 LIG 1 51.878 41.190 54.451 1.00 0.00 LIG
4093ATOM 1408 H4 LIG 1 52.410 43.214 54.954 1.00 0.00 LIG
4094ATOM 1409 H5 LIG 1 52.504 38.409 52.375 1.00 0.00 LIG
4095ATOM 1410 H6 LIG 1 55.596 40.555 47.175 1.00 0.00 LIG
4096ATOM 1411 H7 LIG 1 58.482 41.384 50.284 1.00 0.00 LIG
4097ATOM 1412 H8 LIG 1 57.211 41.346 45.478 1.00 0.00 LIG
4098ATOM 1413 H9 LIG 1 60.084 42.162 48.580 1.00 0.00 LIG
4099ATOM 1414 H10 LIG 1 60.428 42.493 46.490 1.00 0.00 LIG
4100TER
4101REMARK Energy: 22.8658
4102REMARK SimpleFitness: 22.8658
4103REMARK FullFitness: -308.56213
4104REMARK InterFull: -18.7179
4105REMARK IntraFull: 14.9948
4106REMARK solvFull: -405.618
4107REMARK surfFull: 100.779
4108REMARK extraFull: 0.0
4109REMARK deltaGcompsolvpol: -405.618
4110REMARK deltaGcompsolvnonpol: 100.779
4111REMARK deltaGprotsolvpol: -399.086
4112REMARK deltaGprotsolvnonpol: 100.807
4113REMARK deltaGligsolvpol: -10.9106
4114REMARK deltaGligsolvnonpol: 6.31196
4115REMARK deltaGvdw: -18.7179
4116REMARK deltaGelec: 0.0
4117REMARK deltaG: -6.092504
4118REMARK Cluster: 12
4119REMARK ClusterRank: 0
4120ATOM 1385 C1 LIG 1 57.447 41.348 47.257 1.00 0.00 LIG
4121ATOM 1386 C2 LIG 1 57.012 41.012 48.641 1.00 0.00 LIG
4122ATOM 1387 C3 LIG 1 55.134 40.774 46.527 1.00 0.00 LIG
4123ATOM 1388 C4 LIG 1 56.436 41.194 46.169 1.00 0.00 LIG
4124ATOM 1389 C5 LIG 1 54.147 40.615 45.552 1.00 0.00 LIG
4125ATOM 1390 C6 LIG 1 56.723 41.449 44.811 1.00 0.00 LIG
4126ATOM 1391 C7 LIG 1 54.462 40.872 44.219 1.00 0.00 LIG
4127ATOM 1392 C8 LIG 1 55.737 41.289 43.833 1.00 0.00 LIG
4128ATOM 1393 C9 LIG 1 55.730 40.651 48.855 1.00 0.00 LIG
4129ATOM 1394 C10 LIG 1 55.243 40.380 50.216 1.00 0.00 LIG
4130ATOM 1395 C11 LIG 1 54.531 39.198 50.489 1.00 0.00 LIG
4131ATOM 1396 C12 LIG 1 55.390 41.336 51.238 1.00 0.00 LIG
4132ATOM 1397 C13 LIG 1 53.974 38.974 51.750 1.00 0.00 LIG
4133ATOM 1398 C14 LIG 1 54.836 41.120 52.502 1.00 0.00 LIG
4134ATOM 1399 C15 LIG 1 54.134 39.940 52.742 1.00 0.00 LIG
4135ATOM 1400 O1 LIG 1 54.761 40.500 47.851 1.00 0.00 LIG
4136ATOM 1401 O2 LIG 1 53.487 40.709 43.263 1.00 0.00 LIG
4137ATOM 1402 O3 LIG 1 57.967 41.871 44.383 1.00 0.00 LIG
4138ATOM 1403 O4 LIG 1 58.583 41.739 47.031 1.00 0.00 LIG
4139ATOM 1404 O5 LIG 1 53.581 39.722 53.984 1.00 0.00 LIG
4140ATOM 1405 H1 LIG 1 57.737 41.119 49.438 1.00 0.00 LIG
4141ATOM 1406 H2 LIG 1 53.150 40.293 45.826 1.00 0.00 LIG
4142ATOM 1407 H3 LIG 1 55.963 41.488 42.791 1.00 0.00 LIG
4143ATOM 1408 H4 LIG 1 53.905 40.959 42.421 1.00 0.00 LIG
4144ATOM 1409 H5 LIG 1 58.506 41.931 45.197 1.00 0.00 LIG
4145ATOM 1410 H6 LIG 1 54.404 38.445 49.718 1.00 0.00 LIG
4146ATOM 1411 H7 LIG 1 55.923 42.261 51.049 1.00 0.00 LIG
4147ATOM 1412 H8 LIG 1 53.424 38.062 51.951 1.00 0.00 LIG
4148ATOM 1413 H9 LIG 1 54.950 41.868 53.280 1.00 0.00 LIG
4149ATOM 1414 H10 LIG 1 53.810 40.508 54.509 1.00 0.00 LIG
4150TER
4151REMARK Energy: 22.8658
4152REMARK SimpleFitness: 22.8658
4153REMARK FullFitness: -308.56213
4154REMARK InterFull: -18.7179
4155REMARK IntraFull: 14.9948
4156REMARK solvFull: -405.618
4157REMARK surfFull: 100.779
4158REMARK extraFull: 0.0
4159REMARK deltaGcompsolvpol: -405.618
4160REMARK deltaGcompsolvnonpol: 100.779
4161REMARK deltaGprotsolvpol: -399.086
4162REMARK deltaGprotsolvnonpol: 100.807
4163REMARK deltaGligsolvpol: -10.9106
4164REMARK deltaGligsolvnonpol: 6.31196
4165REMARK deltaGvdw: -18.7179
4166REMARK deltaGelec: 0.0
4167REMARK deltaG: -6.092504
4168REMARK Cluster: 12
4169REMARK ClusterRank: 1
4170ATOM 1385 C1 LIG 1 57.447 41.348 47.257 1.00 0.00 LIG
4171ATOM 1386 C2 LIG 1 57.012 41.012 48.641 1.00 0.00 LIG
4172ATOM 1387 C3 LIG 1 55.134 40.774 46.527 1.00 0.00 LIG
4173ATOM 1388 C4 LIG 1 56.436 41.194 46.169 1.00 0.00 LIG
4174ATOM 1389 C5 LIG 1 54.147 40.615 45.552 1.00 0.00 LIG
4175ATOM 1390 C6 LIG 1 56.723 41.449 44.811 1.00 0.00 LIG
4176ATOM 1391 C7 LIG 1 54.462 40.872 44.219 1.00 0.00 LIG
4177ATOM 1392 C8 LIG 1 55.737 41.289 43.833 1.00 0.00 LIG
4178ATOM 1393 C9 LIG 1 55.730 40.651 48.855 1.00 0.00 LIG
4179ATOM 1394 C10 LIG 1 55.243 40.380 50.216 1.00 0.00 LIG
4180ATOM 1395 C11 LIG 1 54.531 39.198 50.489 1.00 0.00 LIG
4181ATOM 1396 C12 LIG 1 55.390 41.336 51.238 1.00 0.00 LIG
4182ATOM 1397 C13 LIG 1 53.974 38.974 51.750 1.00 0.00 LIG
4183ATOM 1398 C14 LIG 1 54.836 41.120 52.502 1.00 0.00 LIG
4184ATOM 1399 C15 LIG 1 54.134 39.940 52.742 1.00 0.00 LIG
4185ATOM 1400 O1 LIG 1 54.761 40.500 47.851 1.00 0.00 LIG
4186ATOM 1401 O2 LIG 1 53.487 40.709 43.263 1.00 0.00 LIG
4187ATOM 1402 O3 LIG 1 57.967 41.871 44.383 1.00 0.00 LIG
4188ATOM 1403 O4 LIG 1 58.583 41.739 47.031 1.00 0.00 LIG
4189ATOM 1404 O5 LIG 1 53.581 39.722 53.984 1.00 0.00 LIG
4190ATOM 1405 H1 LIG 1 57.737 41.119 49.438 1.00 0.00 LIG
4191ATOM 1406 H2 LIG 1 53.150 40.293 45.826 1.00 0.00 LIG
4192ATOM 1407 H3 LIG 1 55.963 41.488 42.791 1.00 0.00 LIG
4193ATOM 1408 H4 LIG 1 53.905 40.959 42.421 1.00 0.00 LIG
4194ATOM 1409 H5 LIG 1 58.506 41.931 45.197 1.00 0.00 LIG
4195ATOM 1410 H6 LIG 1 54.404 38.445 49.718 1.00 0.00 LIG
4196ATOM 1411 H7 LIG 1 55.923 42.261 51.049 1.00 0.00 LIG
4197ATOM 1412 H8 LIG 1 53.424 38.062 51.951 1.00 0.00 LIG
4198ATOM 1413 H9 LIG 1 54.950 41.868 53.280 1.00 0.00 LIG
4199ATOM 1414 H10 LIG 1 53.810 40.508 54.509 1.00 0.00 LIG
4200TER
4201REMARK Energy: 22.8658
4202REMARK SimpleFitness: 22.8658
4203REMARK FullFitness: -308.56213
4204REMARK InterFull: -18.7179
4205REMARK IntraFull: 14.9948
4206REMARK solvFull: -405.618
4207REMARK surfFull: 100.779
4208REMARK extraFull: 0.0
4209REMARK deltaGcompsolvpol: -405.618
4210REMARK deltaGcompsolvnonpol: 100.779
4211REMARK deltaGprotsolvpol: -399.086
4212REMARK deltaGprotsolvnonpol: 100.807
4213REMARK deltaGligsolvpol: -10.9106
4214REMARK deltaGligsolvnonpol: 6.31196
4215REMARK deltaGvdw: -18.7179
4216REMARK deltaGelec: 0.0
4217REMARK deltaG: -6.092504
4218REMARK Cluster: 12
4219REMARK ClusterRank: 2
4220ATOM 1385 C1 LIG 1 57.447 41.348 47.257 1.00 0.00 LIG
4221ATOM 1386 C2 LIG 1 57.012 41.012 48.641 1.00 0.00 LIG
4222ATOM 1387 C3 LIG 1 55.134 40.774 46.527 1.00 0.00 LIG
4223ATOM 1388 C4 LIG 1 56.436 41.194 46.169 1.00 0.00 LIG
4224ATOM 1389 C5 LIG 1 54.147 40.615 45.552 1.00 0.00 LIG
4225ATOM 1390 C6 LIG 1 56.723 41.449 44.811 1.00 0.00 LIG
4226ATOM 1391 C7 LIG 1 54.462 40.872 44.219 1.00 0.00 LIG
4227ATOM 1392 C8 LIG 1 55.737 41.289 43.833 1.00 0.00 LIG
4228ATOM 1393 C9 LIG 1 55.730 40.651 48.855 1.00 0.00 LIG
4229ATOM 1394 C10 LIG 1 55.243 40.380 50.216 1.00 0.00 LIG
4230ATOM 1395 C11 LIG 1 54.531 39.198 50.489 1.00 0.00 LIG
4231ATOM 1396 C12 LIG 1 55.390 41.336 51.238 1.00 0.00 LIG
4232ATOM 1397 C13 LIG 1 53.974 38.974 51.750 1.00 0.00 LIG
4233ATOM 1398 C14 LIG 1 54.836 41.120 52.502 1.00 0.00 LIG
4234ATOM 1399 C15 LIG 1 54.134 39.940 52.742 1.00 0.00 LIG
4235ATOM 1400 O1 LIG 1 54.761 40.500 47.851 1.00 0.00 LIG
4236ATOM 1401 O2 LIG 1 53.487 40.709 43.263 1.00 0.00 LIG
4237ATOM 1402 O3 LIG 1 57.967 41.871 44.383 1.00 0.00 LIG
4238ATOM 1403 O4 LIG 1 58.583 41.739 47.031 1.00 0.00 LIG
4239ATOM 1404 O5 LIG 1 53.581 39.722 53.984 1.00 0.00 LIG
4240ATOM 1405 H1 LIG 1 57.737 41.119 49.438 1.00 0.00 LIG
4241ATOM 1406 H2 LIG 1 53.150 40.293 45.826 1.00 0.00 LIG
4242ATOM 1407 H3 LIG 1 55.963 41.488 42.791 1.00 0.00 LIG
4243ATOM 1408 H4 LIG 1 53.905 40.959 42.421 1.00 0.00 LIG
4244ATOM 1409 H5 LIG 1 58.506 41.931 45.197 1.00 0.00 LIG
4245ATOM 1410 H6 LIG 1 54.404 38.445 49.718 1.00 0.00 LIG
4246ATOM 1411 H7 LIG 1 55.923 42.261 51.049 1.00 0.00 LIG
4247ATOM 1412 H8 LIG 1 53.424 38.062 51.951 1.00 0.00 LIG
4248ATOM 1413 H9 LIG 1 54.950 41.868 53.280 1.00 0.00 LIG
4249ATOM 1414 H10 LIG 1 53.810 40.508 54.509 1.00 0.00 LIG
4250TER
4251REMARK Energy: 22.8658
4252REMARK SimpleFitness: 22.8658
4253REMARK FullFitness: -308.56213
4254REMARK InterFull: -18.7179
4255REMARK IntraFull: 14.9948
4256REMARK solvFull: -405.618
4257REMARK surfFull: 100.779
4258REMARK extraFull: 0.0
4259REMARK deltaGcompsolvpol: -405.618
4260REMARK deltaGcompsolvnonpol: 100.779
4261REMARK deltaGprotsolvpol: -399.086
4262REMARK deltaGprotsolvnonpol: 100.807
4263REMARK deltaGligsolvpol: -10.9106
4264REMARK deltaGligsolvnonpol: 6.31196
4265REMARK deltaGvdw: -18.7179
4266REMARK deltaGelec: 0.0
4267REMARK deltaG: -6.092504
4268REMARK Cluster: 12
4269REMARK ClusterRank: 3
4270ATOM 1385 C1 LIG 1 57.447 41.348 47.257 1.00 0.00 LIG
4271ATOM 1386 C2 LIG 1 57.012 41.012 48.641 1.00 0.00 LIG
4272ATOM 1387 C3 LIG 1 55.134 40.774 46.527 1.00 0.00 LIG
4273ATOM 1388 C4 LIG 1 56.436 41.194 46.169 1.00 0.00 LIG
4274ATOM 1389 C5 LIG 1 54.147 40.615 45.552 1.00 0.00 LIG
4275ATOM 1390 C6 LIG 1 56.723 41.449 44.811 1.00 0.00 LIG
4276ATOM 1391 C7 LIG 1 54.462 40.872 44.219 1.00 0.00 LIG
4277ATOM 1392 C8 LIG 1 55.737 41.289 43.833 1.00 0.00 LIG
4278ATOM 1393 C9 LIG 1 55.730 40.651 48.855 1.00 0.00 LIG
4279ATOM 1394 C10 LIG 1 55.243 40.380 50.216 1.00 0.00 LIG
4280ATOM 1395 C11 LIG 1 54.531 39.198 50.489 1.00 0.00 LIG
4281ATOM 1396 C12 LIG 1 55.390 41.336 51.238 1.00 0.00 LIG
4282ATOM 1397 C13 LIG 1 53.974 38.974 51.750 1.00 0.00 LIG
4283ATOM 1398 C14 LIG 1 54.836 41.120 52.502 1.00 0.00 LIG
4284ATOM 1399 C15 LIG 1 54.134 39.940 52.742 1.00 0.00 LIG
4285ATOM 1400 O1 LIG 1 54.761 40.500 47.851 1.00 0.00 LIG
4286ATOM 1401 O2 LIG 1 53.487 40.709 43.263 1.00 0.00 LIG
4287ATOM 1402 O3 LIG 1 57.967 41.871 44.383 1.00 0.00 LIG
4288ATOM 1403 O4 LIG 1 58.583 41.739 47.031 1.00 0.00 LIG
4289ATOM 1404 O5 LIG 1 53.581 39.722 53.984 1.00 0.00 LIG
4290ATOM 1405 H1 LIG 1 57.737 41.119 49.438 1.00 0.00 LIG
4291ATOM 1406 H2 LIG 1 53.150 40.293 45.826 1.00 0.00 LIG
4292ATOM 1407 H3 LIG 1 55.963 41.488 42.791 1.00 0.00 LIG
4293ATOM 1408 H4 LIG 1 53.905 40.959 42.421 1.00 0.00 LIG
4294ATOM 1409 H5 LIG 1 58.506 41.931 45.197 1.00 0.00 LIG
4295ATOM 1410 H6 LIG 1 54.404 38.445 49.718 1.00 0.00 LIG
4296ATOM 1411 H7 LIG 1 55.923 42.261 51.049 1.00 0.00 LIG
4297ATOM 1412 H8 LIG 1 53.424 38.062 51.951 1.00 0.00 LIG
4298ATOM 1413 H9 LIG 1 54.950 41.868 53.280 1.00 0.00 LIG
4299ATOM 1414 H10 LIG 1 53.810 40.508 54.509 1.00 0.00 LIG
4300TER
4301REMARK Energy: 22.8658
4302REMARK SimpleFitness: 22.8658
4303REMARK FullFitness: -308.56213
4304REMARK InterFull: -18.7179
4305REMARK IntraFull: 14.9948
4306REMARK solvFull: -405.618
4307REMARK surfFull: 100.779
4308REMARK extraFull: 0.0
4309REMARK deltaGcompsolvpol: -405.618
4310REMARK deltaGcompsolvnonpol: 100.779
4311REMARK deltaGprotsolvpol: -399.086
4312REMARK deltaGprotsolvnonpol: 100.807
4313REMARK deltaGligsolvpol: -10.9106
4314REMARK deltaGligsolvnonpol: 6.31196
4315REMARK deltaGvdw: -18.7179
4316REMARK deltaGelec: 0.0
4317REMARK deltaG: -6.092504
4318REMARK Cluster: 12
4319REMARK ClusterRank: 4
4320ATOM 1385 C1 LIG 1 57.447 41.348 47.257 1.00 0.00 LIG
4321ATOM 1386 C2 LIG 1 57.012 41.012 48.641 1.00 0.00 LIG
4322ATOM 1387 C3 LIG 1 55.134 40.774 46.527 1.00 0.00 LIG
4323ATOM 1388 C4 LIG 1 56.436 41.194 46.169 1.00 0.00 LIG
4324ATOM 1389 C5 LIG 1 54.147 40.615 45.552 1.00 0.00 LIG
4325ATOM 1390 C6 LIG 1 56.723 41.449 44.811 1.00 0.00 LIG
4326ATOM 1391 C7 LIG 1 54.462 40.872 44.219 1.00 0.00 LIG
4327ATOM 1392 C8 LIG 1 55.737 41.289 43.833 1.00 0.00 LIG
4328ATOM 1393 C9 LIG 1 55.730 40.651 48.855 1.00 0.00 LIG
4329ATOM 1394 C10 LIG 1 55.243 40.380 50.216 1.00 0.00 LIG
4330ATOM 1395 C11 LIG 1 54.531 39.198 50.489 1.00 0.00 LIG
4331ATOM 1396 C12 LIG 1 55.390 41.336 51.238 1.00 0.00 LIG
4332ATOM 1397 C13 LIG 1 53.974 38.974 51.750 1.00 0.00 LIG
4333ATOM 1398 C14 LIG 1 54.836 41.120 52.502 1.00 0.00 LIG
4334ATOM 1399 C15 LIG 1 54.134 39.940 52.742 1.00 0.00 LIG
4335ATOM 1400 O1 LIG 1 54.761 40.500 47.851 1.00 0.00 LIG
4336ATOM 1401 O2 LIG 1 53.487 40.709 43.263 1.00 0.00 LIG
4337ATOM 1402 O3 LIG 1 57.967 41.871 44.383 1.00 0.00 LIG
4338ATOM 1403 O4 LIG 1 58.583 41.739 47.031 1.00 0.00 LIG
4339ATOM 1404 O5 LIG 1 53.581 39.722 53.984 1.00 0.00 LIG
4340ATOM 1405 H1 LIG 1 57.737 41.119 49.438 1.00 0.00 LIG
4341ATOM 1406 H2 LIG 1 53.150 40.293 45.826 1.00 0.00 LIG
4342ATOM 1407 H3 LIG 1 55.963 41.488 42.791 1.00 0.00 LIG
4343ATOM 1408 H4 LIG 1 53.905 40.959 42.421 1.00 0.00 LIG
4344ATOM 1409 H5 LIG 1 58.506 41.931 45.197 1.00 0.00 LIG
4345ATOM 1410 H6 LIG 1 54.404 38.445 49.718 1.00 0.00 LIG
4346ATOM 1411 H7 LIG 1 55.923 42.261 51.049 1.00 0.00 LIG
4347ATOM 1412 H8 LIG 1 53.424 38.062 51.951 1.00 0.00 LIG
4348ATOM 1413 H9 LIG 1 54.950 41.868 53.280 1.00 0.00 LIG
4349ATOM 1414 H10 LIG 1 53.810 40.508 54.509 1.00 0.00 LIG
4350TER
4351REMARK Energy: 22.8712
4352REMARK SimpleFitness: 22.8712
4353REMARK FullFitness: -308.5486
4354REMARK InterFull: -18.7169
4355REMARK IntraFull: 15.0023
4356REMARK solvFull: -405.609
4357REMARK surfFull: 100.775
4358REMARK extraFull: 0.0
4359REMARK deltaGcompsolvpol: -405.609
4360REMARK deltaGcompsolvnonpol: 100.775
4361REMARK deltaGprotsolvpol: -399.086
4362REMARK deltaGprotsolvnonpol: 100.807
4363REMARK deltaGligsolvpol: -10.9081
4364REMARK deltaGligsolvnonpol: 6.31268
4365REMARK deltaGvdw: -18.7169
4366REMARK deltaGelec: 0.0
4367REMARK deltaG: -6.092458
4368REMARK Cluster: 12
4369REMARK ClusterRank: 5
4370ATOM 1385 C1 LIG 1 57.450 41.352 47.268 1.00 0.00 LIG
4371ATOM 1386 C2 LIG 1 57.010 41.018 48.650 1.00 0.00 LIG
4372ATOM 1387 C3 LIG 1 55.141 40.770 46.529 1.00 0.00 LIG
4373ATOM 1388 C4 LIG 1 56.443 41.194 46.176 1.00 0.00 LIG
4374ATOM 1389 C5 LIG 1 54.157 40.613 45.552 1.00 0.00 LIG
4375ATOM 1390 C6 LIG 1 56.734 41.453 44.819 1.00 0.00 LIG
4376ATOM 1391 C7 LIG 1 54.474 40.875 44.221 1.00 0.00 LIG
4377ATOM 1392 C8 LIG 1 55.750 41.295 43.839 1.00 0.00 LIG
4378ATOM 1393 C9 LIG 1 55.729 40.651 48.860 1.00 0.00 LIG
4379ATOM 1394 C10 LIG 1 55.236 40.384 50.219 1.00 0.00 LIG
4380ATOM 1395 C11 LIG 1 54.524 39.202 50.492 1.00 0.00 LIG
4381ATOM 1396 C12 LIG 1 55.372 41.347 51.237 1.00 0.00 LIG
4382ATOM 1397 C13 LIG 1 53.959 38.983 51.751 1.00 0.00 LIG
4383ATOM 1398 C14 LIG 1 54.809 41.136 52.498 1.00 0.00 LIG
4384ATOM 1399 C15 LIG 1 54.109 39.954 52.738 1.00 0.00 LIG
4385ATOM 1400 O1 LIG 1 54.765 40.493 47.851 1.00 0.00 LIG
4386ATOM 1401 O2 LIG 1 53.500 40.715 43.263 1.00 0.00 LIG
4387ATOM 1402 O3 LIG 1 57.978 41.877 44.396 1.00 0.00 LIG
4388ATOM 1403 O4 LIG 1 58.586 41.746 47.046 1.00 0.00 LIG
4389ATOM 1404 O5 LIG 1 53.546 39.740 53.976 1.00 0.00 LIG
4390ATOM 1405 H1 LIG 1 57.731 41.130 49.450 1.00 0.00 LIG
4391ATOM 1406 H2 LIG 1 53.159 40.290 45.823 1.00 0.00 LIG
4392ATOM 1407 H3 LIG 1 55.978 41.498 42.798 1.00 0.00 LIG
4393ATOM 1408 H4 LIG 1 53.917 40.972 42.422 1.00 0.00 LIG
4394ATOM 1409 H5 LIG 1 58.514 41.936 45.212 1.00 0.00 LIG
4395ATOM 1410 H6 LIG 1 54.404 38.445 49.724 1.00 0.00 LIG
4396ATOM 1411 H7 LIG 1 55.905 42.272 51.048 1.00 0.00 LIG
4397ATOM 1412 H8 LIG 1 53.411 38.069 51.953 1.00 0.00 LIG
4398ATOM 1413 H9 LIG 1 54.916 41.887 53.273 1.00 0.00 LIG
4399ATOM 1414 H10 LIG 1 53.763 40.531 54.499 1.00 0.00 LIG
4400TER
4401REMARK Energy: 22.9082
4402REMARK SimpleFitness: 22.9082
4403REMARK FullFitness: -308.51117
4404REMARK InterFull: -18.707
4405REMARK IntraFull: 15.0418
4406REMARK solvFull: -405.607
4407REMARK surfFull: 100.761
4408REMARK extraFull: 0.0
4409REMARK deltaGcompsolvpol: -405.607
4410REMARK deltaGcompsolvnonpol: 100.761
4411REMARK deltaGprotsolvpol: -399.086
4412REMARK deltaGprotsolvnonpol: 100.807
4413REMARK deltaGligsolvpol: -10.9115
4414REMARK deltaGligsolvnonpol: 6.31492
4415REMARK deltaGvdw: -18.707
4416REMARK deltaGelec: 0.0
4417REMARK deltaG: -6.092726
4418REMARK Cluster: 12
4419REMARK ClusterRank: 6
4420ATOM 1385 C1 LIG 1 57.465 41.358 47.283 1.00 0.00 LIG
4421ATOM 1386 C2 LIG 1 57.017 41.012 48.660 1.00 0.00 LIG
4422ATOM 1387 C3 LIG 1 55.164 40.769 46.525 1.00 0.00 LIG
4423ATOM 1388 C4 LIG 1 56.466 41.205 46.184 1.00 0.00 LIG
4424ATOM 1389 C5 LIG 1 54.188 40.612 45.539 1.00 0.00 LIG
4425ATOM 1390 C6 LIG 1 56.763 41.479 44.831 1.00 0.00 LIG
4426ATOM 1391 C7 LIG 1 54.512 40.890 44.213 1.00 0.00 LIG
4427ATOM 1392 C8 LIG 1 55.787 41.323 43.843 1.00 0.00 LIG
4428ATOM 1393 C9 LIG 1 55.737 40.635 48.858 1.00 0.00 LIG
4429ATOM 1394 C10 LIG 1 55.235 40.357 50.211 1.00 0.00 LIG
4430ATOM 1395 C11 LIG 1 54.526 39.170 50.470 1.00 0.00 LIG
4431ATOM 1396 C12 LIG 1 55.346 41.319 51.233 1.00 0.00 LIG
4432ATOM 1397 C13 LIG 1 53.934 38.949 51.715 1.00 0.00 LIG
4433ATOM 1398 C14 LIG 1 54.755 41.105 52.482 1.00 0.00 LIG
4434ATOM 1399 C15 LIG 1 54.054 39.921 52.706 1.00 0.00 LIG
4435ATOM 1400 O1 LIG 1 54.781 40.478 47.842 1.00 0.00 LIG
4436ATOM 1401 O2 LIG 1 53.545 40.732 43.246 1.00 0.00 LIG
4437ATOM 1402 O3 LIG 1 58.006 41.919 44.421 1.00 0.00 LIG
4438ATOM 1403 O4 LIG 1 58.600 41.759 47.072 1.00 0.00 LIG
4439ATOM 1404 O5 LIG 1 53.462 39.707 53.929 1.00 0.00 LIG
4440ATOM 1405 H1 LIG 1 57.731 41.123 49.467 1.00 0.00 LIG
4441ATOM 1406 H2 LIG 1 53.190 40.279 45.801 1.00 0.00 LIG
4442ATOM 1407 H3 LIG 1 56.020 41.538 42.806 1.00 0.00 LIG
4443ATOM 1408 H4 LIG 1 53.969 40.997 42.411 1.00 0.00 LIG
4444ATOM 1409 H5 LIG 1 58.536 41.974 45.239 1.00 0.00 LIG
4445ATOM 1410 H6 LIG 1 54.429 38.413 49.699 1.00 0.00 LIG
4446ATOM 1411 H7 LIG 1 55.877 42.247 51.055 1.00 0.00 LIG
4447ATOM 1412 H8 LIG 1 53.384 38.033 51.904 1.00 0.00 LIG
4448ATOM 1413 H9 LIG 1 54.840 41.857 53.259 1.00 0.00 LIG
4449ATOM 1414 H10 LIG 1 53.662 40.499 54.456 1.00 0.00 LIG
4450TER
4451REMARK Energy: 22.9082
4452REMARK SimpleFitness: 22.9082
4453REMARK FullFitness: -308.51117
4454REMARK InterFull: -18.707
4455REMARK IntraFull: 15.0418
4456REMARK solvFull: -405.607
4457REMARK surfFull: 100.761
4458REMARK extraFull: 0.0
4459REMARK deltaGcompsolvpol: -405.607
4460REMARK deltaGcompsolvnonpol: 100.761
4461REMARK deltaGprotsolvpol: -399.086
4462REMARK deltaGprotsolvnonpol: 100.807
4463REMARK deltaGligsolvpol: -10.9115
4464REMARK deltaGligsolvnonpol: 6.31492
4465REMARK deltaGvdw: -18.707
4466REMARK deltaGelec: 0.0
4467REMARK deltaG: -6.092726
4468REMARK Cluster: 12
4469REMARK ClusterRank: 7
4470ATOM 1385 C1 LIG 1 57.465 41.358 47.283 1.00 0.00 LIG
4471ATOM 1386 C2 LIG 1 57.017 41.012 48.660 1.00 0.00 LIG
4472ATOM 1387 C3 LIG 1 55.164 40.769 46.525 1.00 0.00 LIG
4473ATOM 1388 C4 LIG 1 56.466 41.205 46.184 1.00 0.00 LIG
4474ATOM 1389 C5 LIG 1 54.188 40.612 45.539 1.00 0.00 LIG
4475ATOM 1390 C6 LIG 1 56.763 41.479 44.831 1.00 0.00 LIG
4476ATOM 1391 C7 LIG 1 54.512 40.890 44.213 1.00 0.00 LIG
4477ATOM 1392 C8 LIG 1 55.787 41.323 43.843 1.00 0.00 LIG
4478ATOM 1393 C9 LIG 1 55.737 40.635 48.858 1.00 0.00 LIG
4479ATOM 1394 C10 LIG 1 55.235 40.357 50.211 1.00 0.00 LIG
4480ATOM 1395 C11 LIG 1 54.526 39.170 50.470 1.00 0.00 LIG
4481ATOM 1396 C12 LIG 1 55.346 41.319 51.233 1.00 0.00 LIG
4482ATOM 1397 C13 LIG 1 53.934 38.949 51.715 1.00 0.00 LIG
4483ATOM 1398 C14 LIG 1 54.755 41.105 52.482 1.00 0.00 LIG
4484ATOM 1399 C15 LIG 1 54.054 39.921 52.706 1.00 0.00 LIG
4485ATOM 1400 O1 LIG 1 54.781 40.478 47.842 1.00 0.00 LIG
4486ATOM 1401 O2 LIG 1 53.545 40.732 43.246 1.00 0.00 LIG
4487ATOM 1402 O3 LIG 1 58.006 41.919 44.421 1.00 0.00 LIG
4488ATOM 1403 O4 LIG 1 58.600 41.759 47.072 1.00 0.00 LIG
4489ATOM 1404 O5 LIG 1 53.462 39.707 53.929 1.00 0.00 LIG
4490ATOM 1405 H1 LIG 1 57.731 41.123 49.467 1.00 0.00 LIG
4491ATOM 1406 H2 LIG 1 53.190 40.279 45.801 1.00 0.00 LIG
4492ATOM 1407 H3 LIG 1 56.020 41.538 42.806 1.00 0.00 LIG
4493ATOM 1408 H4 LIG 1 53.969 40.997 42.411 1.00 0.00 LIG
4494ATOM 1409 H5 LIG 1 58.536 41.974 45.239 1.00 0.00 LIG
4495ATOM 1410 H6 LIG 1 54.429 38.413 49.699 1.00 0.00 LIG
4496ATOM 1411 H7 LIG 1 55.877 42.247 51.055 1.00 0.00 LIG
4497ATOM 1412 H8 LIG 1 53.384 38.033 51.904 1.00 0.00 LIG
4498ATOM 1413 H9 LIG 1 54.840 41.857 53.259 1.00 0.00 LIG
4499ATOM 1414 H10 LIG 1 53.662 40.499 54.456 1.00 0.00 LIG
4500TER
4501REMARK Energy: 24.4091
4502REMARK SimpleFitness: 24.4091
4503REMARK FullFitness: -308.46252
4504REMARK InterFull: -17.2341
4505REMARK IntraFull: 14.6596
4506REMARK solvFull: -406.545
4507REMARK surfFull: 100.657
4508REMARK extraFull: 0.0
4509REMARK deltaGcompsolvpol: -406.545
4510REMARK deltaGcompsolvnonpol: 100.657
4511REMARK deltaGprotsolvpol: -399.086
4512REMARK deltaGprotsolvnonpol: 100.807
4513REMARK deltaGligsolvpol: -10.7948
4514REMARK deltaGligsolvnonpol: 6.26031
4515REMARK deltaGvdw: -17.2341
4516REMARK deltaGelec: 0.0
4517REMARK deltaG: -6.0226116
4518REMARK Cluster: 13
4519REMARK ClusterRank: 0
4520ATOM 1385 C1 LIG 1 53.212 64.718 41.265 1.00 0.00 LIG
4521ATOM 1386 C2 LIG 1 54.149 65.689 41.889 1.00 0.00 LIG
4522ATOM 1387 C3 LIG 1 51.694 65.146 43.193 1.00 0.00 LIG
4523ATOM 1388 C4 LIG 1 51.917 64.479 41.966 1.00 0.00 LIG
4524ATOM 1389 C5 LIG 1 50.506 64.944 43.902 1.00 0.00 LIG
4525ATOM 1390 C6 LIG 1 50.916 63.623 41.456 1.00 0.00 LIG
4526ATOM 1391 C7 LIG 1 49.536 64.092 43.372 1.00 0.00 LIG
4527ATOM 1392 C8 LIG 1 49.719 63.436 42.153 1.00 0.00 LIG
4528ATOM 1393 C9 LIG 1 53.825 66.267 43.064 1.00 0.00 LIG
4529ATOM 1394 C10 LIG 1 54.729 67.252 43.693 1.00 0.00 LIG
4530ATOM 1395 C11 LIG 1 56.123 67.042 43.733 1.00 0.00 LIG
4531ATOM 1396 C12 LIG 1 54.210 68.402 44.320 1.00 0.00 LIG
4532ATOM 1397 C13 LIG 1 56.972 67.949 44.372 1.00 0.00 LIG
4533ATOM 1398 C14 LIG 1 55.051 69.318 44.956 1.00 0.00 LIG
4534ATOM 1399 C15 LIG 1 56.424 69.077 44.976 1.00 0.00 LIG
4535ATOM 1400 O1 LIG 1 52.622 66.037 43.755 1.00 0.00 LIG
4536ATOM 1401 O2 LIG 1 48.373 63.887 44.078 1.00 0.00 LIG
4537ATOM 1402 O3 LIG 1 51.073 62.916 40.280 1.00 0.00 LIG
4538ATOM 1403 O4 LIG 1 53.496 64.154 40.218 1.00 0.00 LIG
4539ATOM 1404 O5 LIG 1 57.257 69.961 45.624 1.00 0.00 LIG
4540ATOM 1405 H1 LIG 1 55.079 65.888 41.370 1.00 0.00 LIG
4541ATOM 1406 H2 LIG 1 50.335 65.444 44.849 1.00 0.00 LIG
4542ATOM 1407 H3 LIG 1 48.957 62.771 41.762 1.00 0.00 LIG
4543ATOM 1408 H4 LIG 1 47.854 63.263 43.543 1.00 0.00 LIG
4544ATOM 1409 H5 LIG 1 51.968 63.146 39.964 1.00 0.00 LIG
4545ATOM 1410 H6 LIG 1 56.555 66.160 43.276 1.00 0.00 LIG
4546ATOM 1411 H7 LIG 1 53.142 68.593 44.313 1.00 0.00 LIG
4547ATOM 1412 H8 LIG 1 58.041 67.769 44.404 1.00 0.00 LIG
4548ATOM 1413 H9 LIG 1 54.633 70.196 45.436 1.00 0.00 LIG
4549ATOM 1414 H10 LIG 1 56.673 70.658 45.970 1.00 0.00 LIG
4550TER
4551REMARK Energy: 24.4091
4552REMARK SimpleFitness: 24.4091
4553REMARK FullFitness: -308.46252
4554REMARK InterFull: -17.2341
4555REMARK IntraFull: 14.6596
4556REMARK solvFull: -406.545
4557REMARK surfFull: 100.657
4558REMARK extraFull: 0.0
4559REMARK deltaGcompsolvpol: -406.545
4560REMARK deltaGcompsolvnonpol: 100.657
4561REMARK deltaGprotsolvpol: -399.086
4562REMARK deltaGprotsolvnonpol: 100.807
4563REMARK deltaGligsolvpol: -10.7948
4564REMARK deltaGligsolvnonpol: 6.26031
4565REMARK deltaGvdw: -17.2341
4566REMARK deltaGelec: 0.0
4567REMARK deltaG: -6.0226116
4568REMARK Cluster: 13
4569REMARK ClusterRank: 1
4570ATOM 1385 C1 LIG 1 53.212 64.718 41.265 1.00 0.00 LIG
4571ATOM 1386 C2 LIG 1 54.149 65.689 41.889 1.00 0.00 LIG
4572ATOM 1387 C3 LIG 1 51.694 65.146 43.193 1.00 0.00 LIG
4573ATOM 1388 C4 LIG 1 51.917 64.479 41.966 1.00 0.00 LIG
4574ATOM 1389 C5 LIG 1 50.506 64.944 43.902 1.00 0.00 LIG
4575ATOM 1390 C6 LIG 1 50.916 63.623 41.456 1.00 0.00 LIG
4576ATOM 1391 C7 LIG 1 49.536 64.092 43.372 1.00 0.00 LIG
4577ATOM 1392 C8 LIG 1 49.719 63.436 42.153 1.00 0.00 LIG
4578ATOM 1393 C9 LIG 1 53.825 66.267 43.064 1.00 0.00 LIG
4579ATOM 1394 C10 LIG 1 54.729 67.252 43.693 1.00 0.00 LIG
4580ATOM 1395 C11 LIG 1 56.123 67.042 43.733 1.00 0.00 LIG
4581ATOM 1396 C12 LIG 1 54.210 68.402 44.320 1.00 0.00 LIG
4582ATOM 1397 C13 LIG 1 56.972 67.949 44.372 1.00 0.00 LIG
4583ATOM 1398 C14 LIG 1 55.051 69.318 44.956 1.00 0.00 LIG
4584ATOM 1399 C15 LIG 1 56.424 69.077 44.976 1.00 0.00 LIG
4585ATOM 1400 O1 LIG 1 52.622 66.037 43.755 1.00 0.00 LIG
4586ATOM 1401 O2 LIG 1 48.373 63.887 44.078 1.00 0.00 LIG
4587ATOM 1402 O3 LIG 1 51.073 62.916 40.280 1.00 0.00 LIG
4588ATOM 1403 O4 LIG 1 53.496 64.154 40.218 1.00 0.00 LIG
4589ATOM 1404 O5 LIG 1 57.257 69.961 45.624 1.00 0.00 LIG
4590ATOM 1405 H1 LIG 1 55.079 65.888 41.370 1.00 0.00 LIG
4591ATOM 1406 H2 LIG 1 50.335 65.444 44.849 1.00 0.00 LIG
4592ATOM 1407 H3 LIG 1 48.957 62.771 41.762 1.00 0.00 LIG
4593ATOM 1408 H4 LIG 1 47.854 63.263 43.543 1.00 0.00 LIG
4594ATOM 1409 H5 LIG 1 51.968 63.146 39.964 1.00 0.00 LIG
4595ATOM 1410 H6 LIG 1 56.555 66.160 43.276 1.00 0.00 LIG
4596ATOM 1411 H7 LIG 1 53.142 68.593 44.313 1.00 0.00 LIG
4597ATOM 1412 H8 LIG 1 58.041 67.769 44.404 1.00 0.00 LIG
4598ATOM 1413 H9 LIG 1 54.633 70.196 45.436 1.00 0.00 LIG
4599ATOM 1414 H10 LIG 1 56.673 70.658 45.970 1.00 0.00 LIG
4600TER
4601REMARK Energy: 24.4091
4602REMARK SimpleFitness: 24.4091
4603REMARK FullFitness: -308.46252
4604REMARK InterFull: -17.2341
4605REMARK IntraFull: 14.6596
4606REMARK solvFull: -406.545
4607REMARK surfFull: 100.657
4608REMARK extraFull: 0.0
4609REMARK deltaGcompsolvpol: -406.545
4610REMARK deltaGcompsolvnonpol: 100.657
4611REMARK deltaGprotsolvpol: -399.086
4612REMARK deltaGprotsolvnonpol: 100.807
4613REMARK deltaGligsolvpol: -10.7948
4614REMARK deltaGligsolvnonpol: 6.26031
4615REMARK deltaGvdw: -17.2341
4616REMARK deltaGelec: 0.0
4617REMARK deltaG: -6.0226116
4618REMARK Cluster: 13
4619REMARK ClusterRank: 2
4620ATOM 1385 C1 LIG 1 53.212 64.718 41.265 1.00 0.00 LIG
4621ATOM 1386 C2 LIG 1 54.149 65.689 41.889 1.00 0.00 LIG
4622ATOM 1387 C3 LIG 1 51.694 65.146 43.193 1.00 0.00 LIG
4623ATOM 1388 C4 LIG 1 51.917 64.479 41.966 1.00 0.00 LIG
4624ATOM 1389 C5 LIG 1 50.506 64.944 43.902 1.00 0.00 LIG
4625ATOM 1390 C6 LIG 1 50.916 63.623 41.456 1.00 0.00 LIG
4626ATOM 1391 C7 LIG 1 49.536 64.092 43.372 1.00 0.00 LIG
4627ATOM 1392 C8 LIG 1 49.719 63.436 42.153 1.00 0.00 LIG
4628ATOM 1393 C9 LIG 1 53.825 66.267 43.064 1.00 0.00 LIG
4629ATOM 1394 C10 LIG 1 54.729 67.252 43.693 1.00 0.00 LIG
4630ATOM 1395 C11 LIG 1 56.123 67.042 43.733 1.00 0.00 LIG
4631ATOM 1396 C12 LIG 1 54.210 68.402 44.320 1.00 0.00 LIG
4632ATOM 1397 C13 LIG 1 56.972 67.949 44.372 1.00 0.00 LIG
4633ATOM 1398 C14 LIG 1 55.051 69.318 44.956 1.00 0.00 LIG
4634ATOM 1399 C15 LIG 1 56.424 69.077 44.976 1.00 0.00 LIG
4635ATOM 1400 O1 LIG 1 52.622 66.037 43.755 1.00 0.00 LIG
4636ATOM 1401 O2 LIG 1 48.373 63.887 44.078 1.00 0.00 LIG
4637ATOM 1402 O3 LIG 1 51.073 62.916 40.280 1.00 0.00 LIG
4638ATOM 1403 O4 LIG 1 53.496 64.154 40.218 1.00 0.00 LIG
4639ATOM 1404 O5 LIG 1 57.257 69.961 45.624 1.00 0.00 LIG
4640ATOM 1405 H1 LIG 1 55.079 65.888 41.370 1.00 0.00 LIG
4641ATOM 1406 H2 LIG 1 50.335 65.444 44.849 1.00 0.00 LIG
4642ATOM 1407 H3 LIG 1 48.957 62.771 41.762 1.00 0.00 LIG
4643ATOM 1408 H4 LIG 1 47.854 63.263 43.543 1.00 0.00 LIG
4644ATOM 1409 H5 LIG 1 51.968 63.146 39.964 1.00 0.00 LIG
4645ATOM 1410 H6 LIG 1 56.555 66.160 43.276 1.00 0.00 LIG
4646ATOM 1411 H7 LIG 1 53.142 68.593 44.313 1.00 0.00 LIG
4647ATOM 1412 H8 LIG 1 58.041 67.769 44.404 1.00 0.00 LIG
4648ATOM 1413 H9 LIG 1 54.633 70.196 45.436 1.00 0.00 LIG
4649ATOM 1414 H10 LIG 1 56.673 70.658 45.970 1.00 0.00 LIG
4650TER
4651REMARK Energy: 24.4408
4652REMARK SimpleFitness: 24.4408
4653REMARK FullFitness: -308.4075
4654REMARK InterFull: -17.2066
4655REMARK IntraFull: 14.6481
4656REMARK solvFull: -406.518
4657REMARK surfFull: 100.669
4658REMARK extraFull: 0.0
4659REMARK deltaGcompsolvpol: -406.518
4660REMARK deltaGcompsolvnonpol: 100.669
4661REMARK deltaGprotsolvpol: -399.086
4662REMARK deltaGprotsolvnonpol: 100.807
4663REMARK deltaGligsolvpol: -10.7967
4664REMARK deltaGligsolvnonpol: 6.25913
4665REMARK deltaGvdw: -17.2066
4666REMARK deltaGelec: 0.0
4667REMARK deltaG: -6.016994
4668REMARK Cluster: 13
4669REMARK ClusterRank: 3
4670ATOM 1385 C1 LIG 1 53.285 64.696 41.176 1.00 0.00 LIG
4671ATOM 1386 C2 LIG 1 54.196 65.683 41.813 1.00 0.00 LIG
4672ATOM 1387 C3 LIG 1 51.718 65.121 43.067 1.00 0.00 LIG
4673ATOM 1388 C4 LIG 1 51.981 64.440 41.854 1.00 0.00 LIG
4674ATOM 1389 C5 LIG 1 50.505 64.930 43.735 1.00 0.00 LIG
4675ATOM 1390 C6 LIG 1 51.000 63.575 41.324 1.00 0.00 LIG
4676ATOM 1391 C7 LIG 1 49.554 64.072 43.183 1.00 0.00 LIG
4677ATOM 1392 C8 LIG 1 49.780 63.396 41.982 1.00 0.00 LIG
4678ATOM 1393 C9 LIG 1 53.848 66.250 42.987 1.00 0.00 LIG
4679ATOM 1394 C10 LIG 1 54.741 67.227 43.645 1.00 0.00 LIG
4680ATOM 1395 C11 LIG 1 56.133 67.015 43.706 1.00 0.00 LIG
4681ATOM 1396 C12 LIG 1 54.211 68.372 44.273 1.00 0.00 LIG
4682ATOM 1397 C13 LIG 1 56.972 67.915 44.368 1.00 0.00 LIG
4683ATOM 1398 C14 LIG 1 55.043 69.280 44.933 1.00 0.00 LIG
4684ATOM 1399 C15 LIG 1 56.415 69.038 44.975 1.00 0.00 LIG
4685ATOM 1400 O1 LIG 1 52.632 66.012 43.653 1.00 0.00 LIG
4686ATOM 1401 O2 LIG 1 48.364 63.882 43.846 1.00 0.00 LIG
4687ATOM 1402 O3 LIG 1 51.196 62.852 40.163 1.00 0.00 LIG
4688ATOM 1403 O4 LIG 1 53.595 64.137 40.134 1.00 0.00 LIG
4689ATOM 1404 O5 LIG 1 57.237 69.914 45.646 1.00 0.00 LIG
4690ATOM 1405 H1 LIG 1 55.133 65.890 41.311 1.00 0.00 LIG
4691ATOM 1406 H2 LIG 1 50.302 65.445 44.669 1.00 0.00 LIG
4692ATOM 1407 H3 LIG 1 49.032 62.725 41.574 1.00 0.00 LIG
4693ATOM 1408 H4 LIG 1 47.859 63.255 43.299 1.00 0.00 LIG
4694ATOM 1409 H5 LIG 1 52.099 63.085 39.871 1.00 0.00 LIG
4695ATOM 1410 H6 LIG 1 56.571 66.139 43.246 1.00 0.00 LIG
4696ATOM 1411 H7 LIG 1 53.144 68.565 44.249 1.00 0.00 LIG
4697ATOM 1412 H8 LIG 1 58.040 67.734 44.417 1.00 0.00 LIG
4698ATOM 1413 H9 LIG 1 54.618 70.155 45.413 1.00 0.00 LIG
4699ATOM 1414 H10 LIG 1 56.648 70.609 45.986 1.00 0.00 LIG
4700TER
4701REMARK Energy: 24.6195
4702REMARK SimpleFitness: 24.6195
4703REMARK FullFitness: -308.1972
4704REMARK InterFull: -17.16
4705REMARK IntraFull: 14.6918
4706REMARK solvFull: -406.419
4707REMARK surfFull: 100.69
4708REMARK extraFull: 0.0
4709REMARK deltaGcompsolvpol: -406.419
4710REMARK deltaGcompsolvnonpol: 100.69
4711REMARK deltaGprotsolvpol: -399.086
4712REMARK deltaGprotsolvnonpol: 100.807
4713REMARK deltaGligsolvpol: -10.7955
4714REMARK deltaGligsolvnonpol: 6.25368
4715REMARK deltaGvdw: -17.16
4716REMARK deltaGelec: 0.0
4717REMARK deltaG: -6.0040975
4718REMARK Cluster: 13
4719REMARK ClusterRank: 4
4720ATOM 1385 C1 LIG 1 53.374 64.584 41.018 1.00 0.00 LIG
4721ATOM 1386 C2 LIG 1 54.220 65.592 41.710 1.00 0.00 LIG
4722ATOM 1387 C3 LIG 1 51.717 64.912 42.849 1.00 0.00 LIG
4723ATOM 1388 C4 LIG 1 52.054 64.268 41.635 1.00 0.00 LIG
4724ATOM 1389 C5 LIG 1 50.477 64.680 43.451 1.00 0.00 LIG
4725ATOM 1390 C6 LIG 1 51.121 63.393 41.038 1.00 0.00 LIG
4726ATOM 1391 C7 LIG 1 49.573 63.816 42.831 1.00 0.00 LIG
4727ATOM 1392 C8 LIG 1 49.875 63.172 41.630 1.00 0.00 LIG
4728ATOM 1393 C9 LIG 1 53.809 66.114 42.884 1.00 0.00 LIG
4729ATOM 1394 C10 LIG 1 54.627 67.128 43.583 1.00 0.00 LIG
4730ATOM 1395 C11 LIG 1 56.030 67.009 43.657 1.00 0.00 LIG
4731ATOM 1396 C12 LIG 1 54.017 68.229 44.216 1.00 0.00 LIG
4732ATOM 1397 C13 LIG 1 56.801 67.960 44.329 1.00 0.00 LIG
4733ATOM 1398 C14 LIG 1 54.779 69.187 44.888 1.00 0.00 LIG
4734ATOM 1399 C15 LIG 1 56.165 69.039 44.937 1.00 0.00 LIG
4735ATOM 1400 O1 LIG 1 52.582 65.807 43.501 1.00 0.00 LIG
4736ATOM 1401 O2 LIG 1 48.358 63.581 43.433 1.00 0.00 LIG
4737ATOM 1402 O3 LIG 1 51.387 62.708 39.868 1.00 0.00 LIG
4738ATOM 1403 O4 LIG 1 53.746 64.061 39.978 1.00 0.00 LIG
4739ATOM 1404 O5 LIG 1 56.920 69.965 45.619 1.00 0.00 LIG
4740ATOM 1405 H1 LIG 1 55.165 65.850 41.247 1.00 0.00 LIG
4741ATOM 1406 H2 LIG 1 50.216 65.166 44.385 1.00 0.00 LIG
4742ATOM 1407 H3 LIG 1 49.163 62.494 41.170 1.00 0.00 LIG
4743ATOM 1408 H4 LIG 1 47.900 62.948 42.853 1.00 0.00 LIG
4744ATOM 1409 H5 LIG 1 52.300 62.961 39.629 1.00 0.00 LIG
4745ATOM 1410 H6 LIG 1 56.532 66.167 43.196 1.00 0.00 LIG
4746ATOM 1411 H7 LIG 1 52.939 68.349 44.184 1.00 0.00 LIG
4747ATOM 1412 H8 LIG 1 57.878 67.851 44.386 1.00 0.00 LIG
4748ATOM 1413 H9 LIG 1 54.291 70.026 45.372 1.00 0.00 LIG
4749ATOM 1414 H10 LIG 1 56.281 70.611 45.966 1.00 0.00 LIG
4750TER
4751REMARK Energy: 24.6195
4752REMARK SimpleFitness: 24.6195
4753REMARK FullFitness: -308.1972
4754REMARK InterFull: -17.16
4755REMARK IntraFull: 14.6918
4756REMARK solvFull: -406.419
4757REMARK surfFull: 100.69
4758REMARK extraFull: 0.0
4759REMARK deltaGcompsolvpol: -406.419
4760REMARK deltaGcompsolvnonpol: 100.69
4761REMARK deltaGprotsolvpol: -399.086
4762REMARK deltaGprotsolvnonpol: 100.807
4763REMARK deltaGligsolvpol: -10.7955
4764REMARK deltaGligsolvnonpol: 6.25368
4765REMARK deltaGvdw: -17.16
4766REMARK deltaGelec: 0.0
4767REMARK deltaG: -6.0040975
4768REMARK Cluster: 13
4769REMARK ClusterRank: 5
4770ATOM 1385 C1 LIG 1 53.374 64.584 41.018 1.00 0.00 LIG
4771ATOM 1386 C2 LIG 1 54.220 65.592 41.710 1.00 0.00 LIG
4772ATOM 1387 C3 LIG 1 51.717 64.912 42.849 1.00 0.00 LIG
4773ATOM 1388 C4 LIG 1 52.054 64.268 41.635 1.00 0.00 LIG
4774ATOM 1389 C5 LIG 1 50.477 64.680 43.451 1.00 0.00 LIG
4775ATOM 1390 C6 LIG 1 51.121 63.393 41.038 1.00 0.00 LIG
4776ATOM 1391 C7 LIG 1 49.573 63.816 42.831 1.00 0.00 LIG
4777ATOM 1392 C8 LIG 1 49.875 63.172 41.630 1.00 0.00 LIG
4778ATOM 1393 C9 LIG 1 53.809 66.114 42.884 1.00 0.00 LIG
4779ATOM 1394 C10 LIG 1 54.627 67.128 43.583 1.00 0.00 LIG
4780ATOM 1395 C11 LIG 1 56.030 67.009 43.657 1.00 0.00 LIG
4781ATOM 1396 C12 LIG 1 54.017 68.229 44.216 1.00 0.00 LIG
4782ATOM 1397 C13 LIG 1 56.801 67.960 44.329 1.00 0.00 LIG
4783ATOM 1398 C14 LIG 1 54.779 69.187 44.888 1.00 0.00 LIG
4784ATOM 1399 C15 LIG 1 56.165 69.039 44.937 1.00 0.00 LIG
4785ATOM 1400 O1 LIG 1 52.582 65.807 43.501 1.00 0.00 LIG
4786ATOM 1401 O2 LIG 1 48.358 63.581 43.433 1.00 0.00 LIG
4787ATOM 1402 O3 LIG 1 51.387 62.708 39.868 1.00 0.00 LIG
4788ATOM 1403 O4 LIG 1 53.746 64.061 39.978 1.00 0.00 LIG
4789ATOM 1404 O5 LIG 1 56.920 69.965 45.619 1.00 0.00 LIG
4790ATOM 1405 H1 LIG 1 55.165 65.850 41.247 1.00 0.00 LIG
4791ATOM 1406 H2 LIG 1 50.216 65.166 44.385 1.00 0.00 LIG
4792ATOM 1407 H3 LIG 1 49.163 62.494 41.170 1.00 0.00 LIG
4793ATOM 1408 H4 LIG 1 47.900 62.948 42.853 1.00 0.00 LIG
4794ATOM 1409 H5 LIG 1 52.300 62.961 39.629 1.00 0.00 LIG
4795ATOM 1410 H6 LIG 1 56.532 66.167 43.196 1.00 0.00 LIG
4796ATOM 1411 H7 LIG 1 52.939 68.349 44.184 1.00 0.00 LIG
4797ATOM 1412 H8 LIG 1 57.878 67.851 44.386 1.00 0.00 LIG
4798ATOM 1413 H9 LIG 1 54.291 70.026 45.372 1.00 0.00 LIG
4799ATOM 1414 H10 LIG 1 56.281 70.611 45.966 1.00 0.00 LIG
4800TER
4801REMARK Energy: 24.6195
4802REMARK SimpleFitness: 24.6195
4803REMARK FullFitness: -308.1972
4804REMARK InterFull: -17.16
4805REMARK IntraFull: 14.6918
4806REMARK solvFull: -406.419
4807REMARK surfFull: 100.69
4808REMARK extraFull: 0.0
4809REMARK deltaGcompsolvpol: -406.419
4810REMARK deltaGcompsolvnonpol: 100.69
4811REMARK deltaGprotsolvpol: -399.086
4812REMARK deltaGprotsolvnonpol: 100.807
4813REMARK deltaGligsolvpol: -10.7955
4814REMARK deltaGligsolvnonpol: 6.25368
4815REMARK deltaGvdw: -17.16
4816REMARK deltaGelec: 0.0
4817REMARK deltaG: -6.0040975
4818REMARK Cluster: 13
4819REMARK ClusterRank: 6
4820ATOM 1385 C1 LIG 1 53.374 64.584 41.018 1.00 0.00 LIG
4821ATOM 1386 C2 LIG 1 54.220 65.592 41.710 1.00 0.00 LIG
4822ATOM 1387 C3 LIG 1 51.717 64.912 42.849 1.00 0.00 LIG
4823ATOM 1388 C4 LIG 1 52.054 64.268 41.635 1.00 0.00 LIG
4824ATOM 1389 C5 LIG 1 50.477 64.680 43.451 1.00 0.00 LIG
4825ATOM 1390 C6 LIG 1 51.121 63.393 41.038 1.00 0.00 LIG
4826ATOM 1391 C7 LIG 1 49.573 63.816 42.831 1.00 0.00 LIG
4827ATOM 1392 C8 LIG 1 49.875 63.172 41.630 1.00 0.00 LIG
4828ATOM 1393 C9 LIG 1 53.809 66.114 42.884 1.00 0.00 LIG
4829ATOM 1394 C10 LIG 1 54.627 67.128 43.583 1.00 0.00 LIG
4830ATOM 1395 C11 LIG 1 56.030 67.009 43.657 1.00 0.00 LIG
4831ATOM 1396 C12 LIG 1 54.017 68.229 44.216 1.00 0.00 LIG
4832ATOM 1397 C13 LIG 1 56.801 67.960 44.329 1.00 0.00 LIG
4833ATOM 1398 C14 LIG 1 54.779 69.187 44.888 1.00 0.00 LIG
4834ATOM 1399 C15 LIG 1 56.165 69.039 44.937 1.00 0.00 LIG
4835ATOM 1400 O1 LIG 1 52.582 65.807 43.501 1.00 0.00 LIG
4836ATOM 1401 O2 LIG 1 48.358 63.581 43.433 1.00 0.00 LIG
4837ATOM 1402 O3 LIG 1 51.387 62.708 39.868 1.00 0.00 LIG
4838ATOM 1403 O4 LIG 1 53.746 64.061 39.978 1.00 0.00 LIG
4839ATOM 1404 O5 LIG 1 56.920 69.965 45.619 1.00 0.00 LIG
4840ATOM 1405 H1 LIG 1 55.165 65.850 41.247 1.00 0.00 LIG
4841ATOM 1406 H2 LIG 1 50.216 65.166 44.385 1.00 0.00 LIG
4842ATOM 1407 H3 LIG 1 49.163 62.494 41.170 1.00 0.00 LIG
4843ATOM 1408 H4 LIG 1 47.900 62.948 42.853 1.00 0.00 LIG
4844ATOM 1409 H5 LIG 1 52.300 62.961 39.629 1.00 0.00 LIG
4845ATOM 1410 H6 LIG 1 56.532 66.167 43.196 1.00 0.00 LIG
4846ATOM 1411 H7 LIG 1 52.939 68.349 44.184 1.00 0.00 LIG
4847ATOM 1412 H8 LIG 1 57.878 67.851 44.386 1.00 0.00 LIG
4848ATOM 1413 H9 LIG 1 54.291 70.026 45.372 1.00 0.00 LIG
4849ATOM 1414 H10 LIG 1 56.281 70.611 45.966 1.00 0.00 LIG
4850TER
4851REMARK Energy: 24.6195
4852REMARK SimpleFitness: 24.6195
4853REMARK FullFitness: -308.1972
4854REMARK InterFull: -17.16
4855REMARK IntraFull: 14.6918
4856REMARK solvFull: -406.419
4857REMARK surfFull: 100.69
4858REMARK extraFull: 0.0
4859REMARK deltaGcompsolvpol: -406.419
4860REMARK deltaGcompsolvnonpol: 100.69
4861REMARK deltaGprotsolvpol: -399.086
4862REMARK deltaGprotsolvnonpol: 100.807
4863REMARK deltaGligsolvpol: -10.7955
4864REMARK deltaGligsolvnonpol: 6.25368
4865REMARK deltaGvdw: -17.16
4866REMARK deltaGelec: 0.0
4867REMARK deltaG: -6.0040975
4868REMARK Cluster: 13
4869REMARK ClusterRank: 7
4870ATOM 1385 C1 LIG 1 53.374 64.584 41.018 1.00 0.00 LIG
4871ATOM 1386 C2 LIG 1 54.220 65.592 41.710 1.00 0.00 LIG
4872ATOM 1387 C3 LIG 1 51.717 64.912 42.849 1.00 0.00 LIG
4873ATOM 1388 C4 LIG 1 52.054 64.268 41.635 1.00 0.00 LIG
4874ATOM 1389 C5 LIG 1 50.477 64.680 43.451 1.00 0.00 LIG
4875ATOM 1390 C6 LIG 1 51.121 63.393 41.038 1.00 0.00 LIG
4876ATOM 1391 C7 LIG 1 49.573 63.816 42.831 1.00 0.00 LIG
4877ATOM 1392 C8 LIG 1 49.875 63.172 41.630 1.00 0.00 LIG
4878ATOM 1393 C9 LIG 1 53.809 66.114 42.884 1.00 0.00 LIG
4879ATOM 1394 C10 LIG 1 54.627 67.128 43.583 1.00 0.00 LIG
4880ATOM 1395 C11 LIG 1 56.030 67.009 43.657 1.00 0.00 LIG
4881ATOM 1396 C12 LIG 1 54.017 68.229 44.216 1.00 0.00 LIG
4882ATOM 1397 C13 LIG 1 56.801 67.960 44.329 1.00 0.00 LIG
4883ATOM 1398 C14 LIG 1 54.779 69.187 44.888 1.00 0.00 LIG
4884ATOM 1399 C15 LIG 1 56.165 69.039 44.937 1.00 0.00 LIG
4885ATOM 1400 O1 LIG 1 52.582 65.807 43.501 1.00 0.00 LIG
4886ATOM 1401 O2 LIG 1 48.358 63.581 43.433 1.00 0.00 LIG
4887ATOM 1402 O3 LIG 1 51.387 62.708 39.868 1.00 0.00 LIG
4888ATOM 1403 O4 LIG 1 53.746 64.061 39.978 1.00 0.00 LIG
4889ATOM 1404 O5 LIG 1 56.920 69.965 45.619 1.00 0.00 LIG
4890ATOM 1405 H1 LIG 1 55.165 65.850 41.247 1.00 0.00 LIG
4891ATOM 1406 H2 LIG 1 50.216 65.166 44.385 1.00 0.00 LIG
4892ATOM 1407 H3 LIG 1 49.163 62.494 41.170 1.00 0.00 LIG
4893ATOM 1408 H4 LIG 1 47.900 62.948 42.853 1.00 0.00 LIG
4894ATOM 1409 H5 LIG 1 52.300 62.961 39.629 1.00 0.00 LIG
4895ATOM 1410 H6 LIG 1 56.532 66.167 43.196 1.00 0.00 LIG
4896ATOM 1411 H7 LIG 1 52.939 68.349 44.184 1.00 0.00 LIG
4897ATOM 1412 H8 LIG 1 57.878 67.851 44.386 1.00 0.00 LIG
4898ATOM 1413 H9 LIG 1 54.291 70.026 45.372 1.00 0.00 LIG
4899ATOM 1414 H10 LIG 1 56.281 70.611 45.966 1.00 0.00 LIG
4900TER
4901REMARK Energy: 21.5865
4902REMARK SimpleFitness: 21.5865
4903REMARK FullFitness: -308.07352
4904REMARK InterFull: -30.102
4905REMARK IntraFull: 15.6035
4906REMARK solvFull: -393.591
4907REMARK surfFull: 100.016
4908REMARK extraFull: 0.0
4909REMARK deltaGcompsolvpol: -393.591
4910REMARK deltaGcompsolvnonpol: 100.016
4911REMARK deltaGprotsolvpol: -399.086
4912REMARK deltaGprotsolvnonpol: 100.807
4913REMARK deltaGligsolvpol: -10.9442
4914REMARK deltaGligsolvnonpol: 6.25573
4915REMARK deltaGvdw: -30.102
4916REMARK deltaGelec: 0.0
4917REMARK deltaG: -6.4981914
4918REMARK Cluster: 14
4919REMARK ClusterRank: 0
4920ATOM 1385 C1 LIG 1 56.126 40.942 46.360 1.00 0.00 LIG
4921ATOM 1386 C2 LIG 1 57.564 41.006 46.726 1.00 0.00 LIG
4922ATOM 1387 C3 LIG 1 56.873 40.358 44.054 1.00 0.00 LIG
4923ATOM 1388 C4 LIG 1 55.801 40.588 44.948 1.00 0.00 LIG
4924ATOM 1389 C5 LIG 1 56.621 40.083 42.707 1.00 0.00 LIG
4925ATOM 1390 C6 LIG 1 54.479 40.533 44.463 1.00 0.00 LIG
4926ATOM 1391 C7 LIG 1 55.301 40.052 42.254 1.00 0.00 LIG
4927ATOM 1392 C8 LIG 1 54.223 40.278 43.113 1.00 0.00 LIG
4928ATOM 1393 C9 LIG 1 58.503 40.750 45.789 1.00 0.00 LIG
4929ATOM 1394 C10 LIG 1 59.933 40.970 46.090 1.00 0.00 LIG
4930ATOM 1395 C11 LIG 1 60.770 41.590 45.141 1.00 0.00 LIG
4931ATOM 1396 C12 LIG 1 60.477 40.646 47.351 1.00 0.00 LIG
4932ATOM 1397 C13 LIG 1 62.092 41.917 45.452 1.00 0.00 LIG
4933ATOM 1398 C14 LIG 1 61.797 40.971 47.668 1.00 0.00 LIG
4934ATOM 1399 C15 LIG 1 62.585 41.618 46.720 1.00 0.00 LIG
4935ATOM 1400 O1 LIG 1 58.218 40.400 44.456 1.00 0.00 LIG
4936ATOM 1401 O2 LIG 1 55.057 39.766 40.930 1.00 0.00 LIG
4937ATOM 1402 O3 LIG 1 53.390 40.680 45.296 1.00 0.00 LIG
4938ATOM 1403 O4 LIG 1 55.255 41.188 47.185 1.00 0.00 LIG
4939ATOM 1404 O5 LIG 1 63.869 41.994 47.046 1.00 0.00 LIG
4940ATOM 1405 H1 LIG 1 57.808 41.291 47.742 1.00 0.00 LIG
4941ATOM 1406 H2 LIG 1 57.441 39.904 42.019 1.00 0.00 LIG
4942ATOM 1407 H3 LIG 1 53.204 40.233 42.745 1.00 0.00 LIG
4943ATOM 1408 H4 LIG 1 54.094 39.846 40.819 1.00 0.00 LIG
4944ATOM 1409 H5 LIG 1 53.779 40.840 46.178 1.00 0.00 LIG
4945ATOM 1410 H6 LIG 1 60.388 41.850 44.159 1.00 0.00 LIG
4946ATOM 1411 H7 LIG 1 59.869 40.151 48.100 1.00 0.00 LIG
4947ATOM 1412 H8 LIG 1 62.718 42.422 44.725 1.00 0.00 LIG
4948ATOM 1413 H9 LIG 1 62.194 40.731 48.648 1.00 0.00 LIG
4949ATOM 1414 H10 LIG 1 63.928 41.904 48.018 1.00 0.00 LIG
4950TER
4951REMARK Energy: 21.5865
4952REMARK SimpleFitness: 21.5865
4953REMARK FullFitness: -308.07352
4954REMARK InterFull: -30.102
4955REMARK IntraFull: 15.6035
4956REMARK solvFull: -393.591
4957REMARK surfFull: 100.016
4958REMARK extraFull: 0.0
4959REMARK deltaGcompsolvpol: -393.591
4960REMARK deltaGcompsolvnonpol: 100.016
4961REMARK deltaGprotsolvpol: -399.086
4962REMARK deltaGprotsolvnonpol: 100.807
4963REMARK deltaGligsolvpol: -10.9442
4964REMARK deltaGligsolvnonpol: 6.25573
4965REMARK deltaGvdw: -30.102
4966REMARK deltaGelec: 0.0
4967REMARK deltaG: -6.4981914
4968REMARK Cluster: 14
4969REMARK ClusterRank: 1
4970ATOM 1385 C1 LIG 1 56.126 40.942 46.360 1.00 0.00 LIG
4971ATOM 1386 C2 LIG 1 57.564 41.006 46.726 1.00 0.00 LIG
4972ATOM 1387 C3 LIG 1 56.873 40.358 44.054 1.00 0.00 LIG
4973ATOM 1388 C4 LIG 1 55.801 40.588 44.948 1.00 0.00 LIG
4974ATOM 1389 C5 LIG 1 56.621 40.083 42.707 1.00 0.00 LIG
4975ATOM 1390 C6 LIG 1 54.479 40.533 44.463 1.00 0.00 LIG
4976ATOM 1391 C7 LIG 1 55.301 40.052 42.254 1.00 0.00 LIG
4977ATOM 1392 C8 LIG 1 54.223 40.278 43.113 1.00 0.00 LIG
4978ATOM 1393 C9 LIG 1 58.503 40.750 45.789 1.00 0.00 LIG
4979ATOM 1394 C10 LIG 1 59.933 40.970 46.090 1.00 0.00 LIG
4980ATOM 1395 C11 LIG 1 60.770 41.590 45.141 1.00 0.00 LIG
4981ATOM 1396 C12 LIG 1 60.477 40.646 47.351 1.00 0.00 LIG
4982ATOM 1397 C13 LIG 1 62.092 41.917 45.452 1.00 0.00 LIG
4983ATOM 1398 C14 LIG 1 61.797 40.971 47.668 1.00 0.00 LIG
4984ATOM 1399 C15 LIG 1 62.585 41.618 46.720 1.00 0.00 LIG
4985ATOM 1400 O1 LIG 1 58.218 40.400 44.456 1.00 0.00 LIG
4986ATOM 1401 O2 LIG 1 55.057 39.766 40.930 1.00 0.00 LIG
4987ATOM 1402 O3 LIG 1 53.390 40.680 45.296 1.00 0.00 LIG
4988ATOM 1403 O4 LIG 1 55.255 41.188 47.185 1.00 0.00 LIG
4989ATOM 1404 O5 LIG 1 63.869 41.994 47.046 1.00 0.00 LIG
4990ATOM 1405 H1 LIG 1 57.808 41.291 47.742 1.00 0.00 LIG
4991ATOM 1406 H2 LIG 1 57.441 39.904 42.019 1.00 0.00 LIG
4992ATOM 1407 H3 LIG 1 53.204 40.233 42.745 1.00 0.00 LIG
4993ATOM 1408 H4 LIG 1 54.094 39.846 40.819 1.00 0.00 LIG
4994ATOM 1409 H5 LIG 1 53.779 40.840 46.178 1.00 0.00 LIG
4995ATOM 1410 H6 LIG 1 60.388 41.850 44.159 1.00 0.00 LIG
4996ATOM 1411 H7 LIG 1 59.869 40.151 48.100 1.00 0.00 LIG
4997ATOM 1412 H8 LIG 1 62.718 42.422 44.725 1.00 0.00 LIG
4998ATOM 1413 H9 LIG 1 62.194 40.731 48.648 1.00 0.00 LIG
4999ATOM 1414 H10 LIG 1 63.928 41.904 48.018 1.00 0.00 LIG
5000TER
5001REMARK Energy: 21.5865
5002REMARK SimpleFitness: 21.5865
5003REMARK FullFitness: -308.07352
5004REMARK InterFull: -30.102
5005REMARK IntraFull: 15.6035
5006REMARK solvFull: -393.591
5007REMARK surfFull: 100.016
5008REMARK extraFull: 0.0
5009REMARK deltaGcompsolvpol: -393.591
5010REMARK deltaGcompsolvnonpol: 100.016
5011REMARK deltaGprotsolvpol: -399.086
5012REMARK deltaGprotsolvnonpol: 100.807
5013REMARK deltaGligsolvpol: -10.9442
5014REMARK deltaGligsolvnonpol: 6.25573
5015REMARK deltaGvdw: -30.102
5016REMARK deltaGelec: 0.0
5017REMARK deltaG: -6.4981914
5018REMARK Cluster: 14
5019REMARK ClusterRank: 2
5020ATOM 1385 C1 LIG 1 56.126 40.942 46.360 1.00 0.00 LIG
5021ATOM 1386 C2 LIG 1 57.564 41.006 46.726 1.00 0.00 LIG
5022ATOM 1387 C3 LIG 1 56.873 40.358 44.054 1.00 0.00 LIG
5023ATOM 1388 C4 LIG 1 55.801 40.588 44.948 1.00 0.00 LIG
5024ATOM 1389 C5 LIG 1 56.621 40.083 42.707 1.00 0.00 LIG
5025ATOM 1390 C6 LIG 1 54.479 40.533 44.463 1.00 0.00 LIG
5026ATOM 1391 C7 LIG 1 55.301 40.052 42.254 1.00 0.00 LIG
5027ATOM 1392 C8 LIG 1 54.223 40.278 43.113 1.00 0.00 LIG
5028ATOM 1393 C9 LIG 1 58.503 40.750 45.789 1.00 0.00 LIG
5029ATOM 1394 C10 LIG 1 59.933 40.970 46.090 1.00 0.00 LIG
5030ATOM 1395 C11 LIG 1 60.770 41.590 45.141 1.00 0.00 LIG
5031ATOM 1396 C12 LIG 1 60.477 40.646 47.351 1.00 0.00 LIG
5032ATOM 1397 C13 LIG 1 62.092 41.917 45.452 1.00 0.00 LIG
5033ATOM 1398 C14 LIG 1 61.797 40.971 47.668 1.00 0.00 LIG
5034ATOM 1399 C15 LIG 1 62.585 41.618 46.720 1.00 0.00 LIG
5035ATOM 1400 O1 LIG 1 58.218 40.400 44.456 1.00 0.00 LIG
5036ATOM 1401 O2 LIG 1 55.057 39.766 40.930 1.00 0.00 LIG
5037ATOM 1402 O3 LIG 1 53.390 40.680 45.296 1.00 0.00 LIG
5038ATOM 1403 O4 LIG 1 55.255 41.188 47.185 1.00 0.00 LIG
5039ATOM 1404 O5 LIG 1 63.869 41.994 47.046 1.00 0.00 LIG
5040ATOM 1405 H1 LIG 1 57.808 41.291 47.742 1.00 0.00 LIG
5041ATOM 1406 H2 LIG 1 57.441 39.904 42.019 1.00 0.00 LIG
5042ATOM 1407 H3 LIG 1 53.204 40.233 42.745 1.00 0.00 LIG
5043ATOM 1408 H4 LIG 1 54.094 39.846 40.819 1.00 0.00 LIG
5044ATOM 1409 H5 LIG 1 53.779 40.840 46.178 1.00 0.00 LIG
5045ATOM 1410 H6 LIG 1 60.388 41.850 44.159 1.00 0.00 LIG
5046ATOM 1411 H7 LIG 1 59.869 40.151 48.100 1.00 0.00 LIG
5047ATOM 1412 H8 LIG 1 62.718 42.422 44.725 1.00 0.00 LIG
5048ATOM 1413 H9 LIG 1 62.194 40.731 48.648 1.00 0.00 LIG
5049ATOM 1414 H10 LIG 1 63.928 41.904 48.018 1.00 0.00 LIG
5050TER
5051REMARK Energy: 21.5865
5052REMARK SimpleFitness: 21.5865
5053REMARK FullFitness: -308.07352
5054REMARK InterFull: -30.102
5055REMARK IntraFull: 15.6035
5056REMARK solvFull: -393.591
5057REMARK surfFull: 100.016
5058REMARK extraFull: 0.0
5059REMARK deltaGcompsolvpol: -393.591
5060REMARK deltaGcompsolvnonpol: 100.016
5061REMARK deltaGprotsolvpol: -399.086
5062REMARK deltaGprotsolvnonpol: 100.807
5063REMARK deltaGligsolvpol: -10.9442
5064REMARK deltaGligsolvnonpol: 6.25573
5065REMARK deltaGvdw: -30.102
5066REMARK deltaGelec: 0.0
5067REMARK deltaG: -6.4981914
5068REMARK Cluster: 14
5069REMARK ClusterRank: 3
5070ATOM 1385 C1 LIG 1 56.126 40.942 46.360 1.00 0.00 LIG
5071ATOM 1386 C2 LIG 1 57.564 41.006 46.726 1.00 0.00 LIG
5072ATOM 1387 C3 LIG 1 56.873 40.358 44.054 1.00 0.00 LIG
5073ATOM 1388 C4 LIG 1 55.801 40.588 44.948 1.00 0.00 LIG
5074ATOM 1389 C5 LIG 1 56.621 40.083 42.707 1.00 0.00 LIG
5075ATOM 1390 C6 LIG 1 54.479 40.533 44.463 1.00 0.00 LIG
5076ATOM 1391 C7 LIG 1 55.301 40.052 42.254 1.00 0.00 LIG
5077ATOM 1392 C8 LIG 1 54.223 40.278 43.113 1.00 0.00 LIG
5078ATOM 1393 C9 LIG 1 58.503 40.750 45.789 1.00 0.00 LIG
5079ATOM 1394 C10 LIG 1 59.933 40.970 46.090 1.00 0.00 LIG
5080ATOM 1395 C11 LIG 1 60.770 41.590 45.141 1.00 0.00 LIG
5081ATOM 1396 C12 LIG 1 60.477 40.646 47.351 1.00 0.00 LIG
5082ATOM 1397 C13 LIG 1 62.092 41.917 45.452 1.00 0.00 LIG
5083ATOM 1398 C14 LIG 1 61.797 40.971 47.668 1.00 0.00 LIG
5084ATOM 1399 C15 LIG 1 62.585 41.618 46.720 1.00 0.00 LIG
5085ATOM 1400 O1 LIG 1 58.218 40.400 44.456 1.00 0.00 LIG
5086ATOM 1401 O2 LIG 1 55.057 39.766 40.930 1.00 0.00 LIG
5087ATOM 1402 O3 LIG 1 53.390 40.680 45.296 1.00 0.00 LIG
5088ATOM 1403 O4 LIG 1 55.255 41.188 47.185 1.00 0.00 LIG
5089ATOM 1404 O5 LIG 1 63.869 41.994 47.046 1.00 0.00 LIG
5090ATOM 1405 H1 LIG 1 57.808 41.291 47.742 1.00 0.00 LIG
5091ATOM 1406 H2 LIG 1 57.441 39.904 42.019 1.00 0.00 LIG
5092ATOM 1407 H3 LIG 1 53.204 40.233 42.745 1.00 0.00 LIG
5093ATOM 1408 H4 LIG 1 54.094 39.846 40.819 1.00 0.00 LIG
5094ATOM 1409 H5 LIG 1 53.779 40.840 46.178 1.00 0.00 LIG
5095ATOM 1410 H6 LIG 1 60.388 41.850 44.159 1.00 0.00 LIG
5096ATOM 1411 H7 LIG 1 59.869 40.151 48.100 1.00 0.00 LIG
5097ATOM 1412 H8 LIG 1 62.718 42.422 44.725 1.00 0.00 LIG
5098ATOM 1413 H9 LIG 1 62.194 40.731 48.648 1.00 0.00 LIG
5099ATOM 1414 H10 LIG 1 63.928 41.904 48.018 1.00 0.00 LIG
5100TER
5101REMARK Energy: 20.9588
5102REMARK SimpleFitness: 20.9588
5103REMARK FullFitness: -307.9527
5104REMARK InterFull: -26.8696
5105REMARK IntraFull: 15.1679
5106REMARK solvFull: -398.41
5107REMARK surfFull: 102.159
5108REMARK extraFull: 0.0
5109REMARK deltaGcompsolvpol: -398.41
5110REMARK deltaGcompsolvnonpol: 102.159
5111REMARK deltaGprotsolvpol: -399.086
5112REMARK deltaGprotsolvnonpol: 100.807
5113REMARK deltaGligsolvpol: -10.8003
5114REMARK deltaGligsolvnonpol: 6.23869
5115REMARK deltaGvdw: -26.8696
5116REMARK deltaGelec: 0.0
5117REMARK deltaG: -6.291796
5118REMARK Cluster: 15
5119REMARK ClusterRank: 0
5120ATOM 1385 C1 LIG 1 65.007 51.298 62.561 1.00 0.00 LIG
5121ATOM 1386 C2 LIG 1 65.328 52.681 62.117 1.00 0.00 LIG
5122ATOM 1387 C3 LIG 1 63.929 52.332 64.555 1.00 0.00 LIG
5123ATOM 1388 C4 LIG 1 64.273 51.154 63.852 1.00 0.00 LIG
5124ATOM 1389 C5 LIG 1 63.194 52.259 65.741 1.00 0.00 LIG
5125ATOM 1390 C6 LIG 1 63.875 49.904 64.372 1.00 0.00 LIG
5126ATOM 1391 C7 LIG 1 62.805 51.009 66.222 1.00 0.00 LIG
5127ATOM 1392 C8 LIG 1 63.141 49.828 65.558 1.00 0.00 LIG
5128ATOM 1393 C9 LIG 1 64.929 53.733 62.863 1.00 0.00 LIG
5129ATOM 1394 C10 LIG 1 65.115 55.125 62.389 1.00 0.00 LIG
5130ATOM 1395 C11 LIG 1 65.055 55.449 61.016 1.00 0.00 LIG
5131ATOM 1396 C12 LIG 1 65.284 56.180 63.311 1.00 0.00 LIG
5132ATOM 1397 C13 LIG 1 65.175 56.770 60.580 1.00 0.00 LIG
5133ATOM 1398 C14 LIG 1 65.394 57.506 62.883 1.00 0.00 LIG
5134ATOM 1399 C15 LIG 1 65.339 57.783 61.520 1.00 0.00 LIG
5135ATOM 1400 O1 LIG 1 64.290 53.614 64.112 1.00 0.00 LIG
5136ATOM 1401 O2 LIG 1 62.067 50.942 67.381 1.00 0.00 LIG
5137ATOM 1402 O3 LIG 1 64.181 48.710 63.746 1.00 0.00 LIG
5138ATOM 1403 O4 LIG 1 65.319 50.331 61.881 1.00 0.00 LIG
5139ATOM 1404 O5 LIG 1 65.411 59.089 61.089 1.00 0.00 LIG
5140ATOM 1405 H1 LIG 1 65.834 52.788 61.166 1.00 0.00 LIG
5141ATOM 1406 H2 LIG 1 62.923 53.160 66.281 1.00 0.00 LIG
5142ATOM 1407 H3 LIG 1 62.831 48.865 65.950 1.00 0.00 LIG
5143ATOM 1408 H4 LIG 1 61.897 49.996 67.526 1.00 0.00 LIG
5144ATOM 1409 H5 LIG 1 64.668 48.969 62.940 1.00 0.00 LIG
5145ATOM 1410 H6 LIG 1 64.898 54.676 60.272 1.00 0.00 LIG
5146ATOM 1411 H7 LIG 1 65.333 55.977 64.375 1.00 0.00 LIG
5147ATOM 1412 H8 LIG 1 65.113 57.005 59.523 1.00 0.00 LIG
5148ATOM 1413 H9 LIG 1 65.514 58.305 63.607 1.00 0.00 LIG
5149ATOM 1414 H10 LIG 1 65.279 59.642 61.886 1.00 0.00 LIG
5150TER
5151REMARK Energy: 20.9588
5152REMARK SimpleFitness: 20.9588
5153REMARK FullFitness: -307.9527
5154REMARK InterFull: -26.8696
5155REMARK IntraFull: 15.1679
5156REMARK solvFull: -398.41
5157REMARK surfFull: 102.159
5158REMARK extraFull: 0.0
5159REMARK deltaGcompsolvpol: -398.41
5160REMARK deltaGcompsolvnonpol: 102.159
5161REMARK deltaGprotsolvpol: -399.086
5162REMARK deltaGprotsolvnonpol: 100.807
5163REMARK deltaGligsolvpol: -10.8003
5164REMARK deltaGligsolvnonpol: 6.23869
5165REMARK deltaGvdw: -26.8696
5166REMARK deltaGelec: 0.0
5167REMARK deltaG: -6.291796
5168REMARK Cluster: 15
5169REMARK ClusterRank: 1
5170ATOM 1385 C1 LIG 1 65.007 51.298 62.561 1.00 0.00 LIG
5171ATOM 1386 C2 LIG 1 65.328 52.681 62.117 1.00 0.00 LIG
5172ATOM 1387 C3 LIG 1 63.929 52.332 64.555 1.00 0.00 LIG
5173ATOM 1388 C4 LIG 1 64.273 51.154 63.852 1.00 0.00 LIG
5174ATOM 1389 C5 LIG 1 63.194 52.259 65.741 1.00 0.00 LIG
5175ATOM 1390 C6 LIG 1 63.875 49.904 64.372 1.00 0.00 LIG
5176ATOM 1391 C7 LIG 1 62.805 51.009 66.222 1.00 0.00 LIG
5177ATOM 1392 C8 LIG 1 63.141 49.828 65.558 1.00 0.00 LIG
5178ATOM 1393 C9 LIG 1 64.929 53.733 62.863 1.00 0.00 LIG
5179ATOM 1394 C10 LIG 1 65.115 55.125 62.389 1.00 0.00 LIG
5180ATOM 1395 C11 LIG 1 65.055 55.449 61.016 1.00 0.00 LIG
5181ATOM 1396 C12 LIG 1 65.284 56.180 63.311 1.00 0.00 LIG
5182ATOM 1397 C13 LIG 1 65.175 56.770 60.580 1.00 0.00 LIG
5183ATOM 1398 C14 LIG 1 65.394 57.506 62.883 1.00 0.00 LIG
5184ATOM 1399 C15 LIG 1 65.339 57.783 61.520 1.00 0.00 LIG
5185ATOM 1400 O1 LIG 1 64.290 53.614 64.112 1.00 0.00 LIG
5186ATOM 1401 O2 LIG 1 62.067 50.942 67.381 1.00 0.00 LIG
5187ATOM 1402 O3 LIG 1 64.181 48.710 63.746 1.00 0.00 LIG
5188ATOM 1403 O4 LIG 1 65.319 50.331 61.881 1.00 0.00 LIG
5189ATOM 1404 O5 LIG 1 65.411 59.089 61.089 1.00 0.00 LIG
5190ATOM 1405 H1 LIG 1 65.834 52.788 61.166 1.00 0.00 LIG
5191ATOM 1406 H2 LIG 1 62.923 53.160 66.281 1.00 0.00 LIG
5192ATOM 1407 H3 LIG 1 62.831 48.865 65.950 1.00 0.00 LIG
5193ATOM 1408 H4 LIG 1 61.897 49.996 67.526 1.00 0.00 LIG
5194ATOM 1409 H5 LIG 1 64.668 48.969 62.940 1.00 0.00 LIG
5195ATOM 1410 H6 LIG 1 64.898 54.676 60.272 1.00 0.00 LIG
5196ATOM 1411 H7 LIG 1 65.333 55.977 64.375 1.00 0.00 LIG
5197ATOM 1412 H8 LIG 1 65.113 57.005 59.523 1.00 0.00 LIG
5198ATOM 1413 H9 LIG 1 65.514 58.305 63.607 1.00 0.00 LIG
5199ATOM 1414 H10 LIG 1 65.279 59.642 61.886 1.00 0.00 LIG
5200TER
5201REMARK Energy: 20.9588
5202REMARK SimpleFitness: 20.9588
5203REMARK FullFitness: -307.9527
5204REMARK InterFull: -26.8696
5205REMARK IntraFull: 15.1679
5206REMARK solvFull: -398.41
5207REMARK surfFull: 102.159
5208REMARK extraFull: 0.0
5209REMARK deltaGcompsolvpol: -398.41
5210REMARK deltaGcompsolvnonpol: 102.159
5211REMARK deltaGprotsolvpol: -399.086
5212REMARK deltaGprotsolvnonpol: 100.807
5213REMARK deltaGligsolvpol: -10.8003
5214REMARK deltaGligsolvnonpol: 6.23869
5215REMARK deltaGvdw: -26.8696
5216REMARK deltaGelec: 0.0
5217REMARK deltaG: -6.291796
5218REMARK Cluster: 15
5219REMARK ClusterRank: 2
5220ATOM 1385 C1 LIG 1 65.007 51.298 62.561 1.00 0.00 LIG
5221ATOM 1386 C2 LIG 1 65.328 52.681 62.117 1.00 0.00 LIG
5222ATOM 1387 C3 LIG 1 63.929 52.332 64.555 1.00 0.00 LIG
5223ATOM 1388 C4 LIG 1 64.273 51.154 63.852 1.00 0.00 LIG
5224ATOM 1389 C5 LIG 1 63.194 52.259 65.741 1.00 0.00 LIG
5225ATOM 1390 C6 LIG 1 63.875 49.904 64.372 1.00 0.00 LIG
5226ATOM 1391 C7 LIG 1 62.805 51.009 66.222 1.00 0.00 LIG
5227ATOM 1392 C8 LIG 1 63.141 49.828 65.558 1.00 0.00 LIG
5228ATOM 1393 C9 LIG 1 64.929 53.733 62.863 1.00 0.00 LIG
5229ATOM 1394 C10 LIG 1 65.115 55.125 62.389 1.00 0.00 LIG
5230ATOM 1395 C11 LIG 1 65.055 55.449 61.016 1.00 0.00 LIG
5231ATOM 1396 C12 LIG 1 65.284 56.180 63.311 1.00 0.00 LIG
5232ATOM 1397 C13 LIG 1 65.175 56.770 60.580 1.00 0.00 LIG
5233ATOM 1398 C14 LIG 1 65.394 57.506 62.883 1.00 0.00 LIG
5234ATOM 1399 C15 LIG 1 65.339 57.783 61.520 1.00 0.00 LIG
5235ATOM 1400 O1 LIG 1 64.290 53.614 64.112 1.00 0.00 LIG
5236ATOM 1401 O2 LIG 1 62.067 50.942 67.381 1.00 0.00 LIG
5237ATOM 1402 O3 LIG 1 64.181 48.710 63.746 1.00 0.00 LIG
5238ATOM 1403 O4 LIG 1 65.319 50.331 61.881 1.00 0.00 LIG
5239ATOM 1404 O5 LIG 1 65.411 59.089 61.089 1.00 0.00 LIG
5240ATOM 1405 H1 LIG 1 65.834 52.788 61.166 1.00 0.00 LIG
5241ATOM 1406 H2 LIG 1 62.923 53.160 66.281 1.00 0.00 LIG
5242ATOM 1407 H3 LIG 1 62.831 48.865 65.950 1.00 0.00 LIG
5243ATOM 1408 H4 LIG 1 61.897 49.996 67.526 1.00 0.00 LIG
5244ATOM 1409 H5 LIG 1 64.668 48.969 62.940 1.00 0.00 LIG
5245ATOM 1410 H6 LIG 1 64.898 54.676 60.272 1.00 0.00 LIG
5246ATOM 1411 H7 LIG 1 65.333 55.977 64.375 1.00 0.00 LIG
5247ATOM 1412 H8 LIG 1 65.113 57.005 59.523 1.00 0.00 LIG
5248ATOM 1413 H9 LIG 1 65.514 58.305 63.607 1.00 0.00 LIG
5249ATOM 1414 H10 LIG 1 65.279 59.642 61.886 1.00 0.00 LIG
5250TER
5251REMARK Energy: 21.5728
5252REMARK SimpleFitness: 21.5728
5253REMARK FullFitness: -307.6988
5254REMARK InterFull: -26.0464
5255REMARK IntraFull: 15.1586
5256REMARK solvFull: -399.185
5257REMARK surfFull: 102.374
5258REMARK extraFull: 0.0
5259REMARK deltaGcompsolvpol: -399.185
5260REMARK deltaGcompsolvnonpol: 102.374
5261REMARK deltaGprotsolvpol: -399.086
5262REMARK deltaGprotsolvnonpol: 100.807
5263REMARK deltaGligsolvpol: -10.8033
5264REMARK deltaGligsolvnonpol: 6.24072
5265REMARK deltaGvdw: -26.0464
5266REMARK deltaGelec: 0.0
5267REMARK deltaG: -6.24102
5268REMARK Cluster: 15
5269REMARK ClusterRank: 3
5270ATOM 1385 C1 LIG 1 64.729 51.142 63.358 1.00 0.00 LIG
5271ATOM 1386 C2 LIG 1 65.145 52.478 62.856 1.00 0.00 LIG
5272ATOM 1387 C3 LIG 1 63.593 52.341 65.222 1.00 0.00 LIG
5273ATOM 1388 C4 LIG 1 63.922 51.108 64.612 1.00 0.00 LIG
5274ATOM 1389 C5 LIG 1 62.800 52.370 66.372 1.00 0.00 LIG
5275ATOM 1390 C6 LIG 1 63.451 49.909 65.188 1.00 0.00 LIG
5276ATOM 1391 C7 LIG 1 62.337 51.169 66.909 1.00 0.00 LIG
5277ATOM 1392 C8 LIG 1 62.654 49.937 66.336 1.00 0.00 LIG
5278ATOM 1393 C9 LIG 1 64.743 53.591 63.507 1.00 0.00 LIG
5279ATOM 1394 C10 LIG 1 64.983 54.941 62.941 1.00 0.00 LIG
5280ATOM 1395 C11 LIG 1 64.992 55.163 61.546 1.00 0.00 LIG
5281ATOM 1396 C12 LIG 1 65.120 56.061 63.788 1.00 0.00 LIG
5282ATOM 1397 C13 LIG 1 65.148 56.446 61.019 1.00 0.00 LIG
5283ATOM 1398 C14 LIG 1 65.271 57.349 63.269 1.00 0.00 LIG
5284ATOM 1399 C15 LIG 1 65.286 57.525 61.887 1.00 0.00 LIG
5285ATOM 1400 O1 LIG 1 64.026 53.577 64.717 1.00 0.00 LIG
5286ATOM 1401 O2 LIG 1 61.547 51.204 68.034 1.00 0.00 LIG
5287ATOM 1402 O3 LIG 1 63.751 48.667 64.665 1.00 0.00 LIG
5288ATOM 1403 O4 LIG 1 65.035 50.121 62.758 1.00 0.00 LIG
5289ATOM 1404 O5 LIG 1 65.400 58.793 61.361 1.00 0.00 LIG
5290ATOM 1405 H1 LIG 1 65.710 52.505 61.933 1.00 0.00 LIG
5291ATOM 1406 H2 LIG 1 62.542 53.312 66.844 1.00 0.00 LIG
5292ATOM 1407 H3 LIG 1 62.289 49.013 66.771 1.00 0.00 LIG
5293ATOM 1408 H4 LIG 1 61.337 50.275 68.233 1.00 0.00 LIG
5294ATOM 1409 H5 LIG 1 64.296 48.854 63.876 1.00 0.00 LIG
5295ATOM 1410 H6 LIG 1 64.862 54.337 60.854 1.00 0.00 LIG
5296ATOM 1411 H7 LIG 1 65.111 55.936 64.866 1.00 0.00 LIG
5297ATOM 1412 H8 LIG 1 65.141 56.602 59.945 1.00 0.00 LIG
5298ATOM 1413 H9 LIG 1 65.368 58.199 63.936 1.00 0.00 LIG
5299ATOM 1414 H10 LIG 1 65.267 59.410 62.108 1.00 0.00 LIG
5300TER
5301REMARK Energy: 21.5728
5302REMARK SimpleFitness: 21.5728
5303REMARK FullFitness: -307.6988
5304REMARK InterFull: -26.0464
5305REMARK IntraFull: 15.1586
5306REMARK solvFull: -399.185
5307REMARK surfFull: 102.374
5308REMARK extraFull: 0.0
5309REMARK deltaGcompsolvpol: -399.185
5310REMARK deltaGcompsolvnonpol: 102.374
5311REMARK deltaGprotsolvpol: -399.086
5312REMARK deltaGprotsolvnonpol: 100.807
5313REMARK deltaGligsolvpol: -10.8033
5314REMARK deltaGligsolvnonpol: 6.24072
5315REMARK deltaGvdw: -26.0464
5316REMARK deltaGelec: 0.0
5317REMARK deltaG: -6.24102
5318REMARK Cluster: 15
5319REMARK ClusterRank: 4
5320ATOM 1385 C1 LIG 1 64.729 51.142 63.358 1.00 0.00 LIG
5321ATOM 1386 C2 LIG 1 65.145 52.478 62.856 1.00 0.00 LIG
5322ATOM 1387 C3 LIG 1 63.593 52.341 65.222 1.00 0.00 LIG
5323ATOM 1388 C4 LIG 1 63.922 51.108 64.612 1.00 0.00 LIG
5324ATOM 1389 C5 LIG 1 62.800 52.370 66.372 1.00 0.00 LIG
5325ATOM 1390 C6 LIG 1 63.451 49.909 65.188 1.00 0.00 LIG
5326ATOM 1391 C7 LIG 1 62.337 51.169 66.909 1.00 0.00 LIG
5327ATOM 1392 C8 LIG 1 62.654 49.937 66.336 1.00 0.00 LIG
5328ATOM 1393 C9 LIG 1 64.743 53.591 63.507 1.00 0.00 LIG
5329ATOM 1394 C10 LIG 1 64.983 54.941 62.941 1.00 0.00 LIG
5330ATOM 1395 C11 LIG 1 64.992 55.163 61.546 1.00 0.00 LIG
5331ATOM 1396 C12 LIG 1 65.120 56.061 63.788 1.00 0.00 LIG
5332ATOM 1397 C13 LIG 1 65.148 56.446 61.019 1.00 0.00 LIG
5333ATOM 1398 C14 LIG 1 65.271 57.349 63.269 1.00 0.00 LIG
5334ATOM 1399 C15 LIG 1 65.286 57.525 61.887 1.00 0.00 LIG
5335ATOM 1400 O1 LIG 1 64.026 53.577 64.717 1.00 0.00 LIG
5336ATOM 1401 O2 LIG 1 61.547 51.204 68.034 1.00 0.00 LIG
5337ATOM 1402 O3 LIG 1 63.751 48.667 64.665 1.00 0.00 LIG
5338ATOM 1403 O4 LIG 1 65.035 50.121 62.758 1.00 0.00 LIG
5339ATOM 1404 O5 LIG 1 65.400 58.793 61.361 1.00 0.00 LIG
5340ATOM 1405 H1 LIG 1 65.710 52.505 61.933 1.00 0.00 LIG
5341ATOM 1406 H2 LIG 1 62.542 53.312 66.844 1.00 0.00 LIG
5342ATOM 1407 H3 LIG 1 62.289 49.013 66.771 1.00 0.00 LIG
5343ATOM 1408 H4 LIG 1 61.337 50.275 68.233 1.00 0.00 LIG
5344ATOM 1409 H5 LIG 1 64.296 48.854 63.876 1.00 0.00 LIG
5345ATOM 1410 H6 LIG 1 64.862 54.337 60.854 1.00 0.00 LIG
5346ATOM 1411 H7 LIG 1 65.111 55.936 64.866 1.00 0.00 LIG
5347ATOM 1412 H8 LIG 1 65.141 56.602 59.945 1.00 0.00 LIG
5348ATOM 1413 H9 LIG 1 65.368 58.199 63.936 1.00 0.00 LIG
5349ATOM 1414 H10 LIG 1 65.267 59.410 62.108 1.00 0.00 LIG
5350TER
5351REMARK Energy: 21.5728
5352REMARK SimpleFitness: 21.5728
5353REMARK FullFitness: -307.6988
5354REMARK InterFull: -26.0464
5355REMARK IntraFull: 15.1586
5356REMARK solvFull: -399.185
5357REMARK surfFull: 102.374
5358REMARK extraFull: 0.0
5359REMARK deltaGcompsolvpol: -399.185
5360REMARK deltaGcompsolvnonpol: 102.374
5361REMARK deltaGprotsolvpol: -399.086
5362REMARK deltaGprotsolvnonpol: 100.807
5363REMARK deltaGligsolvpol: -10.8033
5364REMARK deltaGligsolvnonpol: 6.24072
5365REMARK deltaGvdw: -26.0464
5366REMARK deltaGelec: 0.0
5367REMARK deltaG: -6.24102
5368REMARK Cluster: 15
5369REMARK ClusterRank: 5
5370ATOM 1385 C1 LIG 1 64.729 51.142 63.358 1.00 0.00 LIG
5371ATOM 1386 C2 LIG 1 65.145 52.478 62.856 1.00 0.00 LIG
5372ATOM 1387 C3 LIG 1 63.593 52.341 65.222 1.00 0.00 LIG
5373ATOM 1388 C4 LIG 1 63.922 51.108 64.612 1.00 0.00 LIG
5374ATOM 1389 C5 LIG 1 62.800 52.370 66.372 1.00 0.00 LIG
5375ATOM 1390 C6 LIG 1 63.451 49.909 65.188 1.00 0.00 LIG
5376ATOM 1391 C7 LIG 1 62.337 51.169 66.909 1.00 0.00 LIG
5377ATOM 1392 C8 LIG 1 62.654 49.937 66.336 1.00 0.00 LIG
5378ATOM 1393 C9 LIG 1 64.743 53.591 63.507 1.00 0.00 LIG
5379ATOM 1394 C10 LIG 1 64.983 54.941 62.941 1.00 0.00 LIG
5380ATOM 1395 C11 LIG 1 64.992 55.163 61.546 1.00 0.00 LIG
5381ATOM 1396 C12 LIG 1 65.120 56.061 63.788 1.00 0.00 LIG
5382ATOM 1397 C13 LIG 1 65.148 56.446 61.019 1.00 0.00 LIG
5383ATOM 1398 C14 LIG 1 65.271 57.349 63.269 1.00 0.00 LIG
5384ATOM 1399 C15 LIG 1 65.286 57.525 61.887 1.00 0.00 LIG
5385ATOM 1400 O1 LIG 1 64.026 53.577 64.717 1.00 0.00 LIG
5386ATOM 1401 O2 LIG 1 61.547 51.204 68.034 1.00 0.00 LIG
5387ATOM 1402 O3 LIG 1 63.751 48.667 64.665 1.00 0.00 LIG
5388ATOM 1403 O4 LIG 1 65.035 50.121 62.758 1.00 0.00 LIG
5389ATOM 1404 O5 LIG 1 65.400 58.793 61.361 1.00 0.00 LIG
5390ATOM 1405 H1 LIG 1 65.710 52.505 61.933 1.00 0.00 LIG
5391ATOM 1406 H2 LIG 1 62.542 53.312 66.844 1.00 0.00 LIG
5392ATOM 1407 H3 LIG 1 62.289 49.013 66.771 1.00 0.00 LIG
5393ATOM 1408 H4 LIG 1 61.337 50.275 68.233 1.00 0.00 LIG
5394ATOM 1409 H5 LIG 1 64.296 48.854 63.876 1.00 0.00 LIG
5395ATOM 1410 H6 LIG 1 64.862 54.337 60.854 1.00 0.00 LIG
5396ATOM 1411 H7 LIG 1 65.111 55.936 64.866 1.00 0.00 LIG
5397ATOM 1412 H8 LIG 1 65.141 56.602 59.945 1.00 0.00 LIG
5398ATOM 1413 H9 LIG 1 65.368 58.199 63.936 1.00 0.00 LIG
5399ATOM 1414 H10 LIG 1 65.267 59.410 62.108 1.00 0.00 LIG
5400TER
5401REMARK Energy: 21.5728
5402REMARK SimpleFitness: 21.5728
5403REMARK FullFitness: -307.6988
5404REMARK InterFull: -26.0464
5405REMARK IntraFull: 15.1586
5406REMARK solvFull: -399.185
5407REMARK surfFull: 102.374
5408REMARK extraFull: 0.0
5409REMARK deltaGcompsolvpol: -399.185
5410REMARK deltaGcompsolvnonpol: 102.374
5411REMARK deltaGprotsolvpol: -399.086
5412REMARK deltaGprotsolvnonpol: 100.807
5413REMARK deltaGligsolvpol: -10.8033
5414REMARK deltaGligsolvnonpol: 6.24072
5415REMARK deltaGvdw: -26.0464
5416REMARK deltaGelec: 0.0
5417REMARK deltaG: -6.24102
5418REMARK Cluster: 15
5419REMARK ClusterRank: 6
5420ATOM 1385 C1 LIG 1 64.729 51.142 63.358 1.00 0.00 LIG
5421ATOM 1386 C2 LIG 1 65.145 52.478 62.856 1.00 0.00 LIG
5422ATOM 1387 C3 LIG 1 63.593 52.341 65.222 1.00 0.00 LIG
5423ATOM 1388 C4 LIG 1 63.922 51.108 64.612 1.00 0.00 LIG
5424ATOM 1389 C5 LIG 1 62.800 52.370 66.372 1.00 0.00 LIG
5425ATOM 1390 C6 LIG 1 63.451 49.909 65.188 1.00 0.00 LIG
5426ATOM 1391 C7 LIG 1 62.337 51.169 66.909 1.00 0.00 LIG
5427ATOM 1392 C8 LIG 1 62.654 49.937 66.336 1.00 0.00 LIG
5428ATOM 1393 C9 LIG 1 64.743 53.591 63.507 1.00 0.00 LIG
5429ATOM 1394 C10 LIG 1 64.983 54.941 62.941 1.00 0.00 LIG
5430ATOM 1395 C11 LIG 1 64.992 55.163 61.546 1.00 0.00 LIG
5431ATOM 1396 C12 LIG 1 65.120 56.061 63.788 1.00 0.00 LIG
5432ATOM 1397 C13 LIG 1 65.148 56.446 61.019 1.00 0.00 LIG
5433ATOM 1398 C14 LIG 1 65.271 57.349 63.269 1.00 0.00 LIG
5434ATOM 1399 C15 LIG 1 65.286 57.525 61.887 1.00 0.00 LIG
5435ATOM 1400 O1 LIG 1 64.026 53.577 64.717 1.00 0.00 LIG
5436ATOM 1401 O2 LIG 1 61.547 51.204 68.034 1.00 0.00 LIG
5437ATOM 1402 O3 LIG 1 63.751 48.667 64.665 1.00 0.00 LIG
5438ATOM 1403 O4 LIG 1 65.035 50.121 62.758 1.00 0.00 LIG
5439ATOM 1404 O5 LIG 1 65.400 58.793 61.361 1.00 0.00 LIG
5440ATOM 1405 H1 LIG 1 65.710 52.505 61.933 1.00 0.00 LIG
5441ATOM 1406 H2 LIG 1 62.542 53.312 66.844 1.00 0.00 LIG
5442ATOM 1407 H3 LIG 1 62.289 49.013 66.771 1.00 0.00 LIG
5443ATOM 1408 H4 LIG 1 61.337 50.275 68.233 1.00 0.00 LIG
5444ATOM 1409 H5 LIG 1 64.296 48.854 63.876 1.00 0.00 LIG
5445ATOM 1410 H6 LIG 1 64.862 54.337 60.854 1.00 0.00 LIG
5446ATOM 1411 H7 LIG 1 65.111 55.936 64.866 1.00 0.00 LIG
5447ATOM 1412 H8 LIG 1 65.141 56.602 59.945 1.00 0.00 LIG
5448ATOM 1413 H9 LIG 1 65.368 58.199 63.936 1.00 0.00 LIG
5449ATOM 1414 H10 LIG 1 65.267 59.410 62.108 1.00 0.00 LIG
5450TER
5451REMARK Energy: 21.6196
5452REMARK SimpleFitness: 21.6196
5453REMARK FullFitness: -307.69238
5454REMARK InterFull: -25.9437
5455REMARK IntraFull: 15.0993
5456REMARK solvFull: -399.247
5457REMARK surfFull: 102.399
5458REMARK extraFull: 0.0
5459REMARK deltaGcompsolvpol: -399.247
5460REMARK deltaGcompsolvnonpol: 102.399
5461REMARK deltaGprotsolvpol: -399.086
5462REMARK deltaGprotsolvnonpol: 100.807
5463REMARK deltaGligsolvpol: -10.8013
5464REMARK deltaGligsolvnonpol: 6.24446
5465REMARK deltaGvdw: -25.9437
5466REMARK deltaGelec: 0.0
5467REMARK deltaG: -6.2332106
5468REMARK Cluster: 15
5469REMARK ClusterRank: 7
5470ATOM 1385 C1 LIG 1 64.818 51.130 63.391 1.00 0.00 LIG
5471ATOM 1386 C2 LIG 1 65.222 52.467 62.880 1.00 0.00 LIG
5472ATOM 1387 C3 LIG 1 63.598 52.334 65.198 1.00 0.00 LIG
5473ATOM 1388 C4 LIG 1 63.963 51.100 64.613 1.00 0.00 LIG
5474ATOM 1389 C5 LIG 1 62.778 52.365 66.329 1.00 0.00 LIG
5475ATOM 1390 C6 LIG 1 63.495 49.901 65.192 1.00 0.00 LIG
5476ATOM 1391 C7 LIG 1 62.323 51.164 66.872 1.00 0.00 LIG
5477ATOM 1392 C8 LIG 1 62.672 49.930 66.321 1.00 0.00 LIG
5478ATOM 1393 C9 LIG 1 64.776 53.581 63.500 1.00 0.00 LIG
5479ATOM 1394 C10 LIG 1 65.012 54.927 62.925 1.00 0.00 LIG
5480ATOM 1395 C11 LIG 1 65.041 55.135 61.529 1.00 0.00 LIG
5481ATOM 1396 C12 LIG 1 65.120 56.056 63.764 1.00 0.00 LIG
5482ATOM 1397 C13 LIG 1 65.183 56.417 60.992 1.00 0.00 LIG
5483ATOM 1398 C14 LIG 1 65.261 57.341 63.236 1.00 0.00 LIG
5484ATOM 1399 C15 LIG 1 65.292 57.505 61.853 1.00 0.00 LIG
5485ATOM 1400 O1 LIG 1 64.024 53.571 64.689 1.00 0.00 LIG
5486ATOM 1401 O2 LIG 1 61.508 51.202 67.979 1.00 0.00 LIG
5487ATOM 1402 O3 LIG 1 63.818 48.657 64.685 1.00 0.00 LIG
5488ATOM 1403 O4 LIG 1 65.177 50.106 62.827 1.00 0.00 LIG
5489ATOM 1404 O5 LIG 1 65.394 58.772 61.322 1.00 0.00 LIG
5490ATOM 1405 H1 LIG 1 65.819 52.492 61.977 1.00 0.00 LIG
5491ATOM 1406 H2 LIG 1 62.493 53.309 66.781 1.00 0.00 LIG
5492ATOM 1407 H3 LIG 1 62.311 49.007 66.760 1.00 0.00 LIG
5493ATOM 1408 H4 LIG 1 61.314 50.273 68.190 1.00 0.00 LIG
5494ATOM 1409 H5 LIG 1 64.385 48.844 63.912 1.00 0.00 LIG
5495ATOM 1410 H6 LIG 1 64.935 54.301 60.844 1.00 0.00 LIG
5496ATOM 1411 H7 LIG 1 65.097 55.941 64.843 1.00 0.00 LIG
5497ATOM 1412 H8 LIG 1 65.190 56.563 59.918 1.00 0.00 LIG
5498ATOM 1413 H9 LIG 1 65.336 58.198 63.896 1.00 0.00 LIG
5499ATOM 1414 H10 LIG 1 65.246 59.391 62.065 1.00 0.00 LIG
5500TER
5501REMARK Energy: 24.5785
5502REMARK SimpleFitness: 24.5785
5503REMARK FullFitness: -307.6421
5504REMARK InterFull: -19.5484
5505REMARK IntraFull: 15.0833
5506REMARK solvFull: -404.817
5507REMARK surfFull: 101.64
5508REMARK extraFull: 0.0
5509REMARK deltaGcompsolvpol: -404.817
5510REMARK deltaGcompsolvnonpol: 101.64
5511REMARK deltaGprotsolvpol: -399.086
5512REMARK deltaGprotsolvnonpol: 100.807
5513REMARK deltaGligsolvpol: -10.8077
5514REMARK deltaGligsolvnonpol: 6.29116
5515REMARK deltaGvdw: -19.5484
5516REMARK deltaGelec: 0.0
5517REMARK deltaG: -6.0449257
5518REMARK Cluster: 16
5519REMARK ClusterRank: 0
5520ATOM 1385 C1 LIG 1 62.419 63.626 41.958 1.00 0.00 LIG
5521ATOM 1386 C2 LIG 1 61.771 62.451 41.317 1.00 0.00 LIG
5522ATOM 1387 C3 LIG 1 62.882 62.145 43.909 1.00 0.00 LIG
5523ATOM 1388 C4 LIG 1 63.036 63.413 43.300 1.00 0.00 LIG
5524ATOM 1389 C5 LIG 1 63.410 61.904 45.180 1.00 0.00 LIG
5525ATOM 1390 C6 LIG 1 63.751 64.421 43.982 1.00 0.00 LIG
5526ATOM 1391 C7 LIG 1 64.102 62.924 45.833 1.00 0.00 LIG
5527ATOM 1392 C8 LIG 1 64.289 64.177 45.248 1.00 0.00 LIG
5528ATOM 1393 C9 LIG 1 61.759 61.268 41.966 1.00 0.00 LIG
5529ATOM 1394 C10 LIG 1 61.372 60.036 41.255 1.00 0.00 LIG
5530ATOM 1395 C11 LIG 1 60.191 59.973 40.490 1.00 0.00 LIG
5531ATOM 1396 C12 LIG 1 62.185 58.890 41.335 1.00 0.00 LIG
5532ATOM 1397 C13 LIG 1 59.826 58.795 39.832 1.00 0.00 LIG
5533ATOM 1398 C14 LIG 1 61.830 57.710 40.678 1.00 0.00 LIG
5534ATOM 1399 C15 LIG 1 60.653 57.679 39.933 1.00 0.00 LIG
5535ATOM 1400 O1 LIG 1 62.236 61.073 43.274 1.00 0.00 LIG
5536ATOM 1401 O2 LIG 1 64.621 62.685 47.085 1.00 0.00 LIG
5537ATOM 1402 O3 LIG 1 63.943 65.683 43.453 1.00 0.00 LIG
5538ATOM 1403 O4 LIG 1 62.458 64.709 41.393 1.00 0.00 LIG
5539ATOM 1404 O5 LIG 1 60.309 56.524 39.270 1.00 0.00 LIG
5540ATOM 1405 H1 LIG 1 61.395 62.575 40.309 1.00 0.00 LIG
5541ATOM 1406 H2 LIG 1 63.294 60.934 45.652 1.00 0.00 LIG
5542ATOM 1407 H3 LIG 1 64.830 64.958 45.772 1.00 0.00 LIG
5543ATOM 1408 H4 LIG 1 65.052 63.517 47.345 1.00 0.00 LIG
5544ATOM 1409 H5 LIG 1 63.489 65.663 42.588 1.00 0.00 LIG
5545ATOM 1410 H6 LIG 1 59.553 60.844 40.394 1.00 0.00 LIG
5546ATOM 1411 H7 LIG 1 63.110 58.916 41.901 1.00 0.00 LIG
5547ATOM 1412 H8 LIG 1 58.915 58.756 39.244 1.00 0.00 LIG
5548ATOM 1413 H9 LIG 1 62.471 56.837 40.742 1.00 0.00 LIG
5549ATOM 1414 H10 LIG 1 61.019 55.890 39.466 1.00 0.00 LIG
5550TER
5551REMARK Energy: 24.5494
5552REMARK SimpleFitness: 24.5494
5553REMARK FullFitness: -307.61337
5554REMARK InterFull: -19.7591
5555REMARK IntraFull: 15.1817
5556REMARK solvFull: -404.688
5557REMARK surfFull: 101.652
5558REMARK extraFull: 0.0
5559REMARK deltaGcompsolvpol: -404.688
5560REMARK deltaGcompsolvnonpol: 101.652
5561REMARK deltaGprotsolvpol: -399.086
5562REMARK deltaGprotsolvnonpol: 100.807
5563REMARK deltaGligsolvpol: -10.8134
5564REMARK deltaGligsolvnonpol: 6.29483
5565REMARK deltaGvdw: -19.7591
5566REMARK deltaGelec: 0.0
5567REMARK deltaG: -6.055826
5568REMARK Cluster: 16
5569REMARK ClusterRank: 1
5570ATOM 1385 C1 LIG 1 62.331 63.563 41.886 1.00 0.00 LIG
5571ATOM 1386 C2 LIG 1 61.687 62.374 41.264 1.00 0.00 LIG
5572ATOM 1387 C3 LIG 1 62.812 62.112 43.854 1.00 0.00 LIG
5573ATOM 1388 C4 LIG 1 62.958 63.371 43.226 1.00 0.00 LIG
5574ATOM 1389 C5 LIG 1 63.349 61.890 45.126 1.00 0.00 LIG
5575ATOM 1390 C6 LIG 1 63.675 64.391 43.890 1.00 0.00 LIG
5576ATOM 1391 C7 LIG 1 64.043 62.920 45.759 1.00 0.00 LIG
5577ATOM 1392 C8 LIG 1 64.224 64.165 45.155 1.00 0.00 LIG
5578ATOM 1393 C9 LIG 1 61.690 61.200 41.927 1.00 0.00 LIG
5579ATOM 1394 C10 LIG 1 61.333 59.953 41.228 1.00 0.00 LIG
5580ATOM 1395 C11 LIG 1 60.156 59.852 40.462 1.00 0.00 LIG
5581ATOM 1396 C12 LIG 1 62.175 58.828 41.319 1.00 0.00 LIG
5582ATOM 1397 C13 LIG 1 59.821 58.659 39.815 1.00 0.00 LIG
5583ATOM 1398 C14 LIG 1 61.850 57.633 40.674 1.00 0.00 LIG
5584ATOM 1399 C15 LIG 1 60.676 57.565 39.929 1.00 0.00 LIG
5585ATOM 1400 O1 LIG 1 62.168 61.028 43.239 1.00 0.00 LIG
5586ATOM 1401 O2 LIG 1 64.570 62.701 47.011 1.00 0.00 LIG
5587ATOM 1402 O3 LIG 1 63.859 65.645 43.342 1.00 0.00 LIG
5588ATOM 1403 O4 LIG 1 62.355 64.640 41.309 1.00 0.00 LIG
5589ATOM 1404 O5 LIG 1 60.359 56.394 39.281 1.00 0.00 LIG
5590ATOM 1405 H1 LIG 1 61.306 62.483 40.256 1.00 0.00 LIG
5591ATOM 1406 H2 LIG 1 63.240 60.926 45.611 1.00 0.00 LIG
5592ATOM 1407 H3 LIG 1 64.767 64.954 45.664 1.00 0.00 LIG
5593ATOM 1408 H4 LIG 1 65.001 63.538 47.257 1.00 0.00 LIG
5594ATOM 1409 H5 LIG 1 63.400 65.612 42.481 1.00 0.00 LIG
5595ATOM 1410 H6 LIG 1 59.495 60.705 40.358 1.00 0.00 LIG
5596ATOM 1411 H7 LIG 1 63.099 58.882 41.885 1.00 0.00 LIG
5597ATOM 1412 H8 LIG 1 58.912 58.591 39.228 1.00 0.00 LIG
5598ATOM 1413 H9 LIG 1 62.512 56.777 40.749 1.00 0.00 LIG
5599ATOM 1414 H10 LIG 1 61.083 55.778 39.488 1.00 0.00 LIG
5600TER
5601REMARK Energy: 24.6149
5602REMARK SimpleFitness: 24.6149
5603REMARK FullFitness: -307.5679
5604REMARK InterFull: -19.3664
5605REMARK IntraFull: 14.9955
5606REMARK solvFull: -404.804
5607REMARK surfFull: 101.607
5608REMARK extraFull: 0.0
5609REMARK deltaGcompsolvpol: -404.804
5610REMARK deltaGcompsolvnonpol: 101.607
5611REMARK deltaGprotsolvpol: -399.086
5612REMARK deltaGprotsolvnonpol: 100.807
5613REMARK deltaGligsolvpol: -10.8106
5614REMARK deltaGligsolvnonpol: 6.28784
5615REMARK deltaGvdw: -19.3664
5616REMARK deltaGelec: 0.0
5617REMARK deltaG: -6.029543
5618REMARK Cluster: 16
5619REMARK ClusterRank: 2
5620ATOM 1385 C1 LIG 1 62.496 63.660 42.058 1.00 0.00 LIG
5621ATOM 1386 C2 LIG 1 61.852 62.489 41.405 1.00 0.00 LIG
5622ATOM 1387 C3 LIG 1 62.992 62.155 43.981 1.00 0.00 LIG
5623ATOM 1388 C4 LIG 1 63.129 63.433 43.389 1.00 0.00 LIG
5624ATOM 1389 C5 LIG 1 63.516 61.905 45.252 1.00 0.00 LIG
5625ATOM 1390 C6 LIG 1 63.825 64.443 44.088 1.00 0.00 LIG
5626ATOM 1391 C7 LIG 1 64.186 62.929 45.924 1.00 0.00 LIG
5627ATOM 1392 C8 LIG 1 64.356 64.192 45.356 1.00 0.00 LIG
5628ATOM 1393 C9 LIG 1 61.863 61.295 42.033 1.00 0.00 LIG
5629ATOM 1394 C10 LIG 1 61.455 60.074 41.314 1.00 0.00 LIG
5630ATOM 1395 C11 LIG 1 60.256 60.026 40.577 1.00 0.00 LIG
5631ATOM 1396 C12 LIG 1 62.258 58.919 41.369 1.00 0.00 LIG
5632ATOM 1397 C13 LIG 1 59.863 58.855 39.922 1.00 0.00 LIG
5633ATOM 1398 C14 LIG 1 61.875 57.745 40.716 1.00 0.00 LIG
5634ATOM 1399 C15 LIG 1 60.680 57.729 40.000 1.00 0.00 LIG
5635ATOM 1400 O1 LIG 1 62.363 61.081 43.330 1.00 0.00 LIG
5636ATOM 1401 O2 LIG 1 64.698 62.683 47.177 1.00 0.00 LIG
5637ATOM 1402 O3 LIG 1 64.004 65.713 43.574 1.00 0.00 LIG
5638ATOM 1403 O4 LIG 1 62.513 64.754 41.512 1.00 0.00 LIG
5639ATOM 1404 O5 LIG 1 60.303 56.580 39.345 1.00 0.00 LIG
5640ATOM 1405 H1 LIG 1 61.457 62.629 40.406 1.00 0.00 LIG
5641ATOM 1406 H2 LIG 1 63.413 60.927 45.710 1.00 0.00 LIG
5642ATOM 1407 H3 LIG 1 64.881 64.975 45.894 1.00 0.00 LIG
5643ATOM 1408 H4 LIG 1 65.116 63.518 47.451 1.00 0.00 LIG
5644ATOM 1409 H5 LIG 1 63.554 65.698 42.707 1.00 0.00 LIG
5645ATOM 1410 H6 LIG 1 59.624 60.903 40.503 1.00 0.00 LIG
5646ATOM 1411 H7 LIG 1 63.196 58.933 41.914 1.00 0.00 LIG
5647ATOM 1412 H8 LIG 1 58.936 58.827 39.359 1.00 0.00 LIG
5648ATOM 1413 H9 LIG 1 62.507 56.865 40.764 1.00 0.00 LIG
5649ATOM 1414 H10 LIG 1 61.008 55.935 39.524 1.00 0.00 LIG
5650TER
5651REMARK Energy: 24.6149
5652REMARK SimpleFitness: 24.6149
5653REMARK FullFitness: -307.5679
5654REMARK InterFull: -19.3664
5655REMARK IntraFull: 14.9955
5656REMARK solvFull: -404.804
5657REMARK surfFull: 101.607
5658REMARK extraFull: 0.0
5659REMARK deltaGcompsolvpol: -404.804
5660REMARK deltaGcompsolvnonpol: 101.607
5661REMARK deltaGprotsolvpol: -399.086
5662REMARK deltaGprotsolvnonpol: 100.807
5663REMARK deltaGligsolvpol: -10.8106
5664REMARK deltaGligsolvnonpol: 6.28784
5665REMARK deltaGvdw: -19.3664
5666REMARK deltaGelec: 0.0
5667REMARK deltaG: -6.029543
5668REMARK Cluster: 16
5669REMARK ClusterRank: 3
5670ATOM 1385 C1 LIG 1 62.496 63.660 42.058 1.00 0.00 LIG
5671ATOM 1386 C2 LIG 1 61.852 62.489 41.405 1.00 0.00 LIG
5672ATOM 1387 C3 LIG 1 62.992 62.155 43.981 1.00 0.00 LIG
5673ATOM 1388 C4 LIG 1 63.129 63.433 43.389 1.00 0.00 LIG
5674ATOM 1389 C5 LIG 1 63.516 61.905 45.252 1.00 0.00 LIG
5675ATOM 1390 C6 LIG 1 63.825 64.443 44.088 1.00 0.00 LIG
5676ATOM 1391 C7 LIG 1 64.186 62.929 45.924 1.00 0.00 LIG
5677ATOM 1392 C8 LIG 1 64.356 64.192 45.356 1.00 0.00 LIG
5678ATOM 1393 C9 LIG 1 61.863 61.295 42.033 1.00 0.00 LIG
5679ATOM 1394 C10 LIG 1 61.455 60.074 41.314 1.00 0.00 LIG
5680ATOM 1395 C11 LIG 1 60.256 60.026 40.577 1.00 0.00 LIG
5681ATOM 1396 C12 LIG 1 62.258 58.919 41.369 1.00 0.00 LIG
5682ATOM 1397 C13 LIG 1 59.863 58.855 39.922 1.00 0.00 LIG
5683ATOM 1398 C14 LIG 1 61.875 57.745 40.716 1.00 0.00 LIG
5684ATOM 1399 C15 LIG 1 60.680 57.729 40.000 1.00 0.00 LIG
5685ATOM 1400 O1 LIG 1 62.363 61.081 43.330 1.00 0.00 LIG
5686ATOM 1401 O2 LIG 1 64.698 62.683 47.177 1.00 0.00 LIG
5687ATOM 1402 O3 LIG 1 64.004 65.713 43.574 1.00 0.00 LIG
5688ATOM 1403 O4 LIG 1 62.513 64.754 41.512 1.00 0.00 LIG
5689ATOM 1404 O5 LIG 1 60.303 56.580 39.345 1.00 0.00 LIG
5690ATOM 1405 H1 LIG 1 61.457 62.629 40.406 1.00 0.00 LIG
5691ATOM 1406 H2 LIG 1 63.413 60.927 45.710 1.00 0.00 LIG
5692ATOM 1407 H3 LIG 1 64.881 64.975 45.894 1.00 0.00 LIG
5693ATOM 1408 H4 LIG 1 65.116 63.518 47.451 1.00 0.00 LIG
5694ATOM 1409 H5 LIG 1 63.554 65.698 42.707 1.00 0.00 LIG
5695ATOM 1410 H6 LIG 1 59.624 60.903 40.503 1.00 0.00 LIG
5696ATOM 1411 H7 LIG 1 63.196 58.933 41.914 1.00 0.00 LIG
5697ATOM 1412 H8 LIG 1 58.936 58.827 39.359 1.00 0.00 LIG
5698ATOM 1413 H9 LIG 1 62.507 56.865 40.764 1.00 0.00 LIG
5699ATOM 1414 H10 LIG 1 61.008 55.935 39.524 1.00 0.00 LIG
5700TER
5701REMARK Energy: 24.6149
5702REMARK SimpleFitness: 24.6149
5703REMARK FullFitness: -307.5679
5704REMARK InterFull: -19.3664
5705REMARK IntraFull: 14.9955
5706REMARK solvFull: -404.804
5707REMARK surfFull: 101.607
5708REMARK extraFull: 0.0
5709REMARK deltaGcompsolvpol: -404.804
5710REMARK deltaGcompsolvnonpol: 101.607
5711REMARK deltaGprotsolvpol: -399.086
5712REMARK deltaGprotsolvnonpol: 100.807
5713REMARK deltaGligsolvpol: -10.8106
5714REMARK deltaGligsolvnonpol: 6.28784
5715REMARK deltaGvdw: -19.3664
5716REMARK deltaGelec: 0.0
5717REMARK deltaG: -6.029543
5718REMARK Cluster: 16
5719REMARK ClusterRank: 4
5720ATOM 1385 C1 LIG 1 62.496 63.660 42.058 1.00 0.00 LIG
5721ATOM 1386 C2 LIG 1 61.852 62.489 41.405 1.00 0.00 LIG
5722ATOM 1387 C3 LIG 1 62.992 62.155 43.981 1.00 0.00 LIG
5723ATOM 1388 C4 LIG 1 63.129 63.433 43.389 1.00 0.00 LIG
5724ATOM 1389 C5 LIG 1 63.516 61.905 45.252 1.00 0.00 LIG
5725ATOM 1390 C6 LIG 1 63.825 64.443 44.088 1.00 0.00 LIG
5726ATOM 1391 C7 LIG 1 64.186 62.929 45.924 1.00 0.00 LIG
5727ATOM 1392 C8 LIG 1 64.356 64.192 45.356 1.00 0.00 LIG
5728ATOM 1393 C9 LIG 1 61.863 61.295 42.033 1.00 0.00 LIG
5729ATOM 1394 C10 LIG 1 61.455 60.074 41.314 1.00 0.00 LIG
5730ATOM 1395 C11 LIG 1 60.256 60.026 40.577 1.00 0.00 LIG
5731ATOM 1396 C12 LIG 1 62.258 58.919 41.369 1.00 0.00 LIG
5732ATOM 1397 C13 LIG 1 59.863 58.855 39.922 1.00 0.00 LIG
5733ATOM 1398 C14 LIG 1 61.875 57.745 40.716 1.00 0.00 LIG
5734ATOM 1399 C15 LIG 1 60.680 57.729 40.000 1.00 0.00 LIG
5735ATOM 1400 O1 LIG 1 62.363 61.081 43.330 1.00 0.00 LIG
5736ATOM 1401 O2 LIG 1 64.698 62.683 47.177 1.00 0.00 LIG
5737ATOM 1402 O3 LIG 1 64.004 65.713 43.574 1.00 0.00 LIG
5738ATOM 1403 O4 LIG 1 62.513 64.754 41.512 1.00 0.00 LIG
5739ATOM 1404 O5 LIG 1 60.303 56.580 39.345 1.00 0.00 LIG
5740ATOM 1405 H1 LIG 1 61.457 62.629 40.406 1.00 0.00 LIG
5741ATOM 1406 H2 LIG 1 63.413 60.927 45.710 1.00 0.00 LIG
5742ATOM 1407 H3 LIG 1 64.881 64.975 45.894 1.00 0.00 LIG
5743ATOM 1408 H4 LIG 1 65.116 63.518 47.451 1.00 0.00 LIG
5744ATOM 1409 H5 LIG 1 63.554 65.698 42.707 1.00 0.00 LIG
5745ATOM 1410 H6 LIG 1 59.624 60.903 40.503 1.00 0.00 LIG
5746ATOM 1411 H7 LIG 1 63.196 58.933 41.914 1.00 0.00 LIG
5747ATOM 1412 H8 LIG 1 58.936 58.827 39.359 1.00 0.00 LIG
5748ATOM 1413 H9 LIG 1 62.507 56.865 40.764 1.00 0.00 LIG
5749ATOM 1414 H10 LIG 1 61.008 55.935 39.524 1.00 0.00 LIG
5750TER
5751REMARK Energy: 24.6149
5752REMARK SimpleFitness: 24.6149
5753REMARK FullFitness: -307.5679
5754REMARK InterFull: -19.3664
5755REMARK IntraFull: 14.9955
5756REMARK solvFull: -404.804
5757REMARK surfFull: 101.607
5758REMARK extraFull: 0.0
5759REMARK deltaGcompsolvpol: -404.804
5760REMARK deltaGcompsolvnonpol: 101.607
5761REMARK deltaGprotsolvpol: -399.086
5762REMARK deltaGprotsolvnonpol: 100.807
5763REMARK deltaGligsolvpol: -10.8106
5764REMARK deltaGligsolvnonpol: 6.28784
5765REMARK deltaGvdw: -19.3664
5766REMARK deltaGelec: 0.0
5767REMARK deltaG: -6.029543
5768REMARK Cluster: 16
5769REMARK ClusterRank: 5
5770ATOM 1385 C1 LIG 1 62.496 63.660 42.058 1.00 0.00 LIG
5771ATOM 1386 C2 LIG 1 61.852 62.489 41.405 1.00 0.00 LIG
5772ATOM 1387 C3 LIG 1 62.992 62.155 43.981 1.00 0.00 LIG
5773ATOM 1388 C4 LIG 1 63.129 63.433 43.389 1.00 0.00 LIG
5774ATOM 1389 C5 LIG 1 63.516 61.905 45.252 1.00 0.00 LIG
5775ATOM 1390 C6 LIG 1 63.825 64.443 44.088 1.00 0.00 LIG
5776ATOM 1391 C7 LIG 1 64.186 62.929 45.924 1.00 0.00 LIG
5777ATOM 1392 C8 LIG 1 64.356 64.192 45.356 1.00 0.00 LIG
5778ATOM 1393 C9 LIG 1 61.863 61.295 42.033 1.00 0.00 LIG
5779ATOM 1394 C10 LIG 1 61.455 60.074 41.314 1.00 0.00 LIG
5780ATOM 1395 C11 LIG 1 60.256 60.026 40.577 1.00 0.00 LIG
5781ATOM 1396 C12 LIG 1 62.258 58.919 41.369 1.00 0.00 LIG
5782ATOM 1397 C13 LIG 1 59.863 58.855 39.922 1.00 0.00 LIG
5783ATOM 1398 C14 LIG 1 61.875 57.745 40.716 1.00 0.00 LIG
5784ATOM 1399 C15 LIG 1 60.680 57.729 40.000 1.00 0.00 LIG
5785ATOM 1400 O1 LIG 1 62.363 61.081 43.330 1.00 0.00 LIG
5786ATOM 1401 O2 LIG 1 64.698 62.683 47.177 1.00 0.00 LIG
5787ATOM 1402 O3 LIG 1 64.004 65.713 43.574 1.00 0.00 LIG
5788ATOM 1403 O4 LIG 1 62.513 64.754 41.512 1.00 0.00 LIG
5789ATOM 1404 O5 LIG 1 60.303 56.580 39.345 1.00 0.00 LIG
5790ATOM 1405 H1 LIG 1 61.457 62.629 40.406 1.00 0.00 LIG
5791ATOM 1406 H2 LIG 1 63.413 60.927 45.710 1.00 0.00 LIG
5792ATOM 1407 H3 LIG 1 64.881 64.975 45.894 1.00 0.00 LIG
5793ATOM 1408 H4 LIG 1 65.116 63.518 47.451 1.00 0.00 LIG
5794ATOM 1409 H5 LIG 1 63.554 65.698 42.707 1.00 0.00 LIG
5795ATOM 1410 H6 LIG 1 59.624 60.903 40.503 1.00 0.00 LIG
5796ATOM 1411 H7 LIG 1 63.196 58.933 41.914 1.00 0.00 LIG
5797ATOM 1412 H8 LIG 1 58.936 58.827 39.359 1.00 0.00 LIG
5798ATOM 1413 H9 LIG 1 62.507 56.865 40.764 1.00 0.00 LIG
5799ATOM 1414 H10 LIG 1 61.008 55.935 39.524 1.00 0.00 LIG
5800TER
5801REMARK Energy: 24.6149
5802REMARK SimpleFitness: 24.6149
5803REMARK FullFitness: -307.5679
5804REMARK InterFull: -19.3664
5805REMARK IntraFull: 14.9955
5806REMARK solvFull: -404.804
5807REMARK surfFull: 101.607
5808REMARK extraFull: 0.0
5809REMARK deltaGcompsolvpol: -404.804
5810REMARK deltaGcompsolvnonpol: 101.607
5811REMARK deltaGprotsolvpol: -399.086
5812REMARK deltaGprotsolvnonpol: 100.807
5813REMARK deltaGligsolvpol: -10.8106
5814REMARK deltaGligsolvnonpol: 6.28784
5815REMARK deltaGvdw: -19.3664
5816REMARK deltaGelec: 0.0
5817REMARK deltaG: -6.029543
5818REMARK Cluster: 16
5819REMARK ClusterRank: 6
5820ATOM 1385 C1 LIG 1 62.496 63.660 42.058 1.00 0.00 LIG
5821ATOM 1386 C2 LIG 1 61.852 62.489 41.405 1.00 0.00 LIG
5822ATOM 1387 C3 LIG 1 62.992 62.155 43.981 1.00 0.00 LIG
5823ATOM 1388 C4 LIG 1 63.129 63.433 43.389 1.00 0.00 LIG
5824ATOM 1389 C5 LIG 1 63.516 61.905 45.252 1.00 0.00 LIG
5825ATOM 1390 C6 LIG 1 63.825 64.443 44.088 1.00 0.00 LIG
5826ATOM 1391 C7 LIG 1 64.186 62.929 45.924 1.00 0.00 LIG
5827ATOM 1392 C8 LIG 1 64.356 64.192 45.356 1.00 0.00 LIG
5828ATOM 1393 C9 LIG 1 61.863 61.295 42.033 1.00 0.00 LIG
5829ATOM 1394 C10 LIG 1 61.455 60.074 41.314 1.00 0.00 LIG
5830ATOM 1395 C11 LIG 1 60.256 60.026 40.577 1.00 0.00 LIG
5831ATOM 1396 C12 LIG 1 62.258 58.919 41.369 1.00 0.00 LIG
5832ATOM 1397 C13 LIG 1 59.863 58.855 39.922 1.00 0.00 LIG
5833ATOM 1398 C14 LIG 1 61.875 57.745 40.716 1.00 0.00 LIG
5834ATOM 1399 C15 LIG 1 60.680 57.729 40.000 1.00 0.00 LIG
5835ATOM 1400 O1 LIG 1 62.363 61.081 43.330 1.00 0.00 LIG
5836ATOM 1401 O2 LIG 1 64.698 62.683 47.177 1.00 0.00 LIG
5837ATOM 1402 O3 LIG 1 64.004 65.713 43.574 1.00 0.00 LIG
5838ATOM 1403 O4 LIG 1 62.513 64.754 41.512 1.00 0.00 LIG
5839ATOM 1404 O5 LIG 1 60.303 56.580 39.345 1.00 0.00 LIG
5840ATOM 1405 H1 LIG 1 61.457 62.629 40.406 1.00 0.00 LIG
5841ATOM 1406 H2 LIG 1 63.413 60.927 45.710 1.00 0.00 LIG
5842ATOM 1407 H3 LIG 1 64.881 64.975 45.894 1.00 0.00 LIG
5843ATOM 1408 H4 LIG 1 65.116 63.518 47.451 1.00 0.00 LIG
5844ATOM 1409 H5 LIG 1 63.554 65.698 42.707 1.00 0.00 LIG
5845ATOM 1410 H6 LIG 1 59.624 60.903 40.503 1.00 0.00 LIG
5846ATOM 1411 H7 LIG 1 63.196 58.933 41.914 1.00 0.00 LIG
5847ATOM 1412 H8 LIG 1 58.936 58.827 39.359 1.00 0.00 LIG
5848ATOM 1413 H9 LIG 1 62.507 56.865 40.764 1.00 0.00 LIG
5849ATOM 1414 H10 LIG 1 61.008 55.935 39.524 1.00 0.00 LIG
5850TER
5851REMARK Energy: 24.6149
5852REMARK SimpleFitness: 24.6149
5853REMARK FullFitness: -307.5679
5854REMARK InterFull: -19.3664
5855REMARK IntraFull: 14.9955
5856REMARK solvFull: -404.804
5857REMARK surfFull: 101.607
5858REMARK extraFull: 0.0
5859REMARK deltaGcompsolvpol: -404.804
5860REMARK deltaGcompsolvnonpol: 101.607
5861REMARK deltaGprotsolvpol: -399.086
5862REMARK deltaGprotsolvnonpol: 100.807
5863REMARK deltaGligsolvpol: -10.8106
5864REMARK deltaGligsolvnonpol: 6.28784
5865REMARK deltaGvdw: -19.3664
5866REMARK deltaGelec: 0.0
5867REMARK deltaG: -6.029543
5868REMARK Cluster: 16
5869REMARK ClusterRank: 7
5870ATOM 1385 C1 LIG 1 62.496 63.660 42.058 1.00 0.00 LIG
5871ATOM 1386 C2 LIG 1 61.852 62.489 41.405 1.00 0.00 LIG
5872ATOM 1387 C3 LIG 1 62.992 62.155 43.981 1.00 0.00 LIG
5873ATOM 1388 C4 LIG 1 63.129 63.433 43.389 1.00 0.00 LIG
5874ATOM 1389 C5 LIG 1 63.516 61.905 45.252 1.00 0.00 LIG
5875ATOM 1390 C6 LIG 1 63.825 64.443 44.088 1.00 0.00 LIG
5876ATOM 1391 C7 LIG 1 64.186 62.929 45.924 1.00 0.00 LIG
5877ATOM 1392 C8 LIG 1 64.356 64.192 45.356 1.00 0.00 LIG
5878ATOM 1393 C9 LIG 1 61.863 61.295 42.033 1.00 0.00 LIG
5879ATOM 1394 C10 LIG 1 61.455 60.074 41.314 1.00 0.00 LIG
5880ATOM 1395 C11 LIG 1 60.256 60.026 40.577 1.00 0.00 LIG
5881ATOM 1396 C12 LIG 1 62.258 58.919 41.369 1.00 0.00 LIG
5882ATOM 1397 C13 LIG 1 59.863 58.855 39.922 1.00 0.00 LIG
5883ATOM 1398 C14 LIG 1 61.875 57.745 40.716 1.00 0.00 LIG
5884ATOM 1399 C15 LIG 1 60.680 57.729 40.000 1.00 0.00 LIG
5885ATOM 1400 O1 LIG 1 62.363 61.081 43.330 1.00 0.00 LIG
5886ATOM 1401 O2 LIG 1 64.698 62.683 47.177 1.00 0.00 LIG
5887ATOM 1402 O3 LIG 1 64.004 65.713 43.574 1.00 0.00 LIG
5888ATOM 1403 O4 LIG 1 62.513 64.754 41.512 1.00 0.00 LIG
5889ATOM 1404 O5 LIG 1 60.303 56.580 39.345 1.00 0.00 LIG
5890ATOM 1405 H1 LIG 1 61.457 62.629 40.406 1.00 0.00 LIG
5891ATOM 1406 H2 LIG 1 63.413 60.927 45.710 1.00 0.00 LIG
5892ATOM 1407 H3 LIG 1 64.881 64.975 45.894 1.00 0.00 LIG
5893ATOM 1408 H4 LIG 1 65.116 63.518 47.451 1.00 0.00 LIG
5894ATOM 1409 H5 LIG 1 63.554 65.698 42.707 1.00 0.00 LIG
5895ATOM 1410 H6 LIG 1 59.624 60.903 40.503 1.00 0.00 LIG
5896ATOM 1411 H7 LIG 1 63.196 58.933 41.914 1.00 0.00 LIG
5897ATOM 1412 H8 LIG 1 58.936 58.827 39.359 1.00 0.00 LIG
5898ATOM 1413 H9 LIG 1 62.507 56.865 40.764 1.00 0.00 LIG
5899ATOM 1414 H10 LIG 1 61.008 55.935 39.524 1.00 0.00 LIG
5900TER
5901REMARK Energy: 22.5452
5902REMARK SimpleFitness: 22.5452
5903REMARK FullFitness: -307.52557
5904REMARK InterFull: -19.2432
5905REMARK IntraFull: 14.9533
5906REMARK solvFull: -403.09
5907REMARK surfFull: 99.8543
5908REMARK extraFull: 0.0
5909REMARK deltaGcompsolvpol: -403.09
5910REMARK deltaGcompsolvnonpol: 99.8543
5911REMARK deltaGprotsolvpol: -399.086
5912REMARK deltaGprotsolvnonpol: 100.807
5913REMARK deltaGligsolvpol: -10.8258
5914REMARK deltaGligsolvnonpol: 6.26187
5915REMARK deltaGvdw: -19.2432
5916REMARK deltaGelec: 0.0
5917REMARK deltaG: -6.0754104
5918REMARK Cluster: 17
5919REMARK ClusterRank: 0
5920ATOM 1385 C1 LIG 1 56.952 40.731 49.303 1.00 0.00 LIG
5921ATOM 1386 C2 LIG 1 56.065 41.131 50.429 1.00 0.00 LIG
5922ATOM 1387 C3 LIG 1 54.984 41.031 47.809 1.00 0.00 LIG
5923ATOM 1388 C4 LIG 1 56.353 40.700 47.936 1.00 0.00 LIG
5924ATOM 1389 C5 LIG 1 54.335 40.916 46.575 1.00 0.00 LIG
5925ATOM 1390 C6 LIG 1 57.061 40.273 46.792 1.00 0.00 LIG
5926ATOM 1391 C7 LIG 1 55.058 40.473 45.469 1.00 0.00 LIG
5927ATOM 1392 C8 LIG 1 56.415 40.156 45.558 1.00 0.00 LIG
5928ATOM 1393 C9 LIG 1 54.792 41.499 50.168 1.00 0.00 LIG
5929ATOM 1394 C10 LIG 1 53.905 42.003 51.239 1.00 0.00 LIG
5930ATOM 1395 C11 LIG 1 53.878 41.396 52.513 1.00 0.00 LIG
5931ATOM 1396 C12 LIG 1 52.975 43.029 50.969 1.00 0.00 LIG
5932ATOM 1397 C13 LIG 1 52.947 41.790 53.477 1.00 0.00 LIG
5933ATOM 1398 C14 LIG 1 52.039 43.427 51.925 1.00 0.00 LIG
5934ATOM 1399 C15 LIG 1 52.034 42.798 53.169 1.00 0.00 LIG
5935ATOM 1400 O1 LIG 1 54.217 41.495 48.884 1.00 0.00 LIG
5936ATOM 1401 O2 LIG 1 54.413 40.347 44.260 1.00 0.00 LIG
5937ATOM 1402 O3 LIG 1 58.409 39.970 46.826 1.00 0.00 LIG
5938ATOM 1403 O4 LIG 1 58.123 40.433 49.502 1.00 0.00 LIG
5939ATOM 1404 O5 LIG 1 51.108 43.170 54.115 1.00 0.00 LIG
5940ATOM 1405 H1 LIG 1 56.493 41.147 51.424 1.00 0.00 LIG
5941ATOM 1406 H2 LIG 1 53.283 41.162 46.481 1.00 0.00 LIG
5942ATOM 1407 H3 LIG 1 56.964 39.821 44.684 1.00 0.00 LIG
5943ATOM 1408 H4 LIG 1 55.093 40.048 43.632 1.00 0.00 LIG
5944ATOM 1409 H5 LIG 1 58.679 40.116 47.754 1.00 0.00 LIG
5945ATOM 1410 H6 LIG 1 54.568 40.597 52.759 1.00 0.00 LIG
5946ATOM 1411 H7 LIG 1 52.970 43.522 50.003 1.00 0.00 LIG
5947ATOM 1412 H8 LIG 1 52.929 41.309 54.448 1.00 0.00 LIG
5948ATOM 1413 H9 LIG 1 51.328 44.212 51.691 1.00 0.00 LIG
5949ATOM 1414 H10 LIG 1 50.566 43.852 53.687 1.00 0.00 LIG
5950TER
5951REMARK Energy: 22.5452
5952REMARK SimpleFitness: 22.5452
5953REMARK FullFitness: -307.52557
5954REMARK InterFull: -19.2432
5955REMARK IntraFull: 14.9533
5956REMARK solvFull: -403.09
5957REMARK surfFull: 99.8543
5958REMARK extraFull: 0.0
5959REMARK deltaGcompsolvpol: -403.09
5960REMARK deltaGcompsolvnonpol: 99.8543
5961REMARK deltaGprotsolvpol: -399.086
5962REMARK deltaGprotsolvnonpol: 100.807
5963REMARK deltaGligsolvpol: -10.8258
5964REMARK deltaGligsolvnonpol: 6.26187
5965REMARK deltaGvdw: -19.2432
5966REMARK deltaGelec: 0.0
5967REMARK deltaG: -6.0754104
5968REMARK Cluster: 17
5969REMARK ClusterRank: 1
5970ATOM 1385 C1 LIG 1 56.952 40.731 49.303 1.00 0.00 LIG
5971ATOM 1386 C2 LIG 1 56.065 41.131 50.429 1.00 0.00 LIG
5972ATOM 1387 C3 LIG 1 54.984 41.031 47.809 1.00 0.00 LIG
5973ATOM 1388 C4 LIG 1 56.353 40.700 47.936 1.00 0.00 LIG
5974ATOM 1389 C5 LIG 1 54.335 40.916 46.575 1.00 0.00 LIG
5975ATOM 1390 C6 LIG 1 57.061 40.273 46.792 1.00 0.00 LIG
5976ATOM 1391 C7 LIG 1 55.058 40.473 45.469 1.00 0.00 LIG
5977ATOM 1392 C8 LIG 1 56.415 40.156 45.558 1.00 0.00 LIG
5978ATOM 1393 C9 LIG 1 54.792 41.499 50.168 1.00 0.00 LIG
5979ATOM 1394 C10 LIG 1 53.905 42.003 51.239 1.00 0.00 LIG
5980ATOM 1395 C11 LIG 1 53.878 41.396 52.513 1.00 0.00 LIG
5981ATOM 1396 C12 LIG 1 52.975 43.029 50.969 1.00 0.00 LIG
5982ATOM 1397 C13 LIG 1 52.947 41.790 53.477 1.00 0.00 LIG
5983ATOM 1398 C14 LIG 1 52.039 43.427 51.925 1.00 0.00 LIG
5984ATOM 1399 C15 LIG 1 52.034 42.798 53.169 1.00 0.00 LIG
5985ATOM 1400 O1 LIG 1 54.217 41.495 48.884 1.00 0.00 LIG
5986ATOM 1401 O2 LIG 1 54.413 40.347 44.260 1.00 0.00 LIG
5987ATOM 1402 O3 LIG 1 58.409 39.970 46.826 1.00 0.00 LIG
5988ATOM 1403 O4 LIG 1 58.123 40.433 49.502 1.00 0.00 LIG
5989ATOM 1404 O5 LIG 1 51.108 43.170 54.115 1.00 0.00 LIG
5990ATOM 1405 H1 LIG 1 56.493 41.147 51.424 1.00 0.00 LIG
5991ATOM 1406 H2 LIG 1 53.283 41.162 46.481 1.00 0.00 LIG
5992ATOM 1407 H3 LIG 1 56.964 39.821 44.684 1.00 0.00 LIG
5993ATOM 1408 H4 LIG 1 55.093 40.048 43.632 1.00 0.00 LIG
5994ATOM 1409 H5 LIG 1 58.679 40.116 47.754 1.00 0.00 LIG
5995ATOM 1410 H6 LIG 1 54.568 40.597 52.759 1.00 0.00 LIG
5996ATOM 1411 H7 LIG 1 52.970 43.522 50.003 1.00 0.00 LIG
5997ATOM 1412 H8 LIG 1 52.929 41.309 54.448 1.00 0.00 LIG
5998ATOM 1413 H9 LIG 1 51.328 44.212 51.691 1.00 0.00 LIG
5999ATOM 1414 H10 LIG 1 50.566 43.852 53.687 1.00 0.00 LIG
6000TER
6001REMARK Energy: 23.4946
6002REMARK SimpleFitness: 23.4946
6003REMARK FullFitness: -306.59583
6004REMARK InterFull: -17.8445
6005REMARK IntraFull: 14.9487
6006REMARK solvFull: -403.592
6007REMARK surfFull: 99.892
6008REMARK extraFull: 0.0
6009REMARK deltaGcompsolvpol: -403.592
6010REMARK deltaGcompsolvnonpol: 99.892
6011REMARK deltaGprotsolvpol: -399.086
6012REMARK deltaGprotsolvnonpol: 100.807
6013REMARK deltaGligsolvpol: -10.8102
6014REMARK deltaGligsolvnonpol: 6.30701
6015REMARK deltaGvdw: -17.8445
6016REMARK deltaGelec: 0.0
6017REMARK deltaG: -5.975476
6018REMARK Cluster: 17
6019REMARK ClusterRank: 2
6020ATOM 1385 C1 LIG 1 57.201 40.884 49.572 1.00 0.00 LIG
6021ATOM 1386 C2 LIG 1 56.151 41.117 50.600 1.00 0.00 LIG
6022ATOM 1387 C3 LIG 1 55.381 41.027 47.870 1.00 0.00 LIG
6023ATOM 1388 C4 LIG 1 56.754 40.817 48.148 1.00 0.00 LIG
6024ATOM 1389 C5 LIG 1 54.907 40.955 46.556 1.00 0.00 LIG
6025ATOM 1390 C6 LIG 1 57.635 40.538 47.082 1.00 0.00 LIG
6026ATOM 1391 C7 LIG 1 55.804 40.671 45.526 1.00 0.00 LIG
6027ATOM 1392 C8 LIG 1 57.163 40.460 45.769 1.00 0.00 LIG
6028ATOM 1393 C9 LIG 1 54.885 41.357 50.205 1.00 0.00 LIG
6029ATOM 1394 C10 LIG 1 53.862 41.736 51.192 1.00 0.00 LIG
6030ATOM 1395 C11 LIG 1 53.617 40.923 52.316 1.00 0.00 LIG
6031ATOM 1396 C12 LIG 1 53.037 42.855 50.971 1.00 0.00 LIG
6032ATOM 1397 C13 LIG 1 52.564 41.210 53.186 1.00 0.00 LIG
6033ATOM 1398 C14 LIG 1 51.983 43.150 51.840 1.00 0.00 LIG
6034ATOM 1399 C15 LIG 1 51.759 42.320 52.937 1.00 0.00 LIG
6035ATOM 1400 O1 LIG 1 54.445 41.340 48.869 1.00 0.00 LIG
6036ATOM 1401 O2 LIG 1 55.333 40.607 44.234 1.00 0.00 LIG
6037ATOM 1402 O3 LIG 1 58.989 40.340 47.270 1.00 0.00 LIG
6038ATOM 1403 O4 LIG 1 58.374 40.752 49.890 1.00 0.00 LIG
6039ATOM 1404 O5 LIG 1 50.716 42.595 53.791 1.00 0.00 LIG
6040ATOM 1405 H1 LIG 1 56.461 41.136 51.638 1.00 0.00 LIG
6041ATOM 1406 H2 LIG 1 53.859 41.127 46.336 1.00 0.00 LIG
6042ATOM 1407 H3 LIG 1 57.847 40.246 44.955 1.00 0.00 LIG
6043ATOM 1408 H4 LIG 1 56.114 40.429 43.682 1.00 0.00 LIG
6044ATOM 1409 H5 LIG 1 59.129 40.460 48.230 1.00 0.00 LIG
6045ATOM 1410 H6 LIG 1 54.234 40.051 52.510 1.00 0.00 LIG
6046ATOM 1411 H7 LIG 1 53.209 43.500 50.116 1.00 0.00 LIG
6047ATOM 1412 H8 LIG 1 52.371 40.572 54.041 1.00 0.00 LIG
6048ATOM 1413 H9 LIG 1 51.350 44.011 51.656 1.00 0.00 LIG
6049ATOM 1414 H10 LIG 1 50.297 43.398 53.439 1.00 0.00 LIG
6050TER
6051REMARK Energy: 23.4946
6052REMARK SimpleFitness: 23.4946
6053REMARK FullFitness: -306.59583
6054REMARK InterFull: -17.8445
6055REMARK IntraFull: 14.9487
6056REMARK solvFull: -403.592
6057REMARK surfFull: 99.892
6058REMARK extraFull: 0.0
6059REMARK deltaGcompsolvpol: -403.592
6060REMARK deltaGcompsolvnonpol: 99.892
6061REMARK deltaGprotsolvpol: -399.086
6062REMARK deltaGprotsolvnonpol: 100.807
6063REMARK deltaGligsolvpol: -10.8102
6064REMARK deltaGligsolvnonpol: 6.30701
6065REMARK deltaGvdw: -17.8445
6066REMARK deltaGelec: 0.0
6067REMARK deltaG: -5.975476
6068REMARK Cluster: 17
6069REMARK ClusterRank: 3
6070ATOM 1385 C1 LIG 1 57.201 40.884 49.572 1.00 0.00 LIG
6071ATOM 1386 C2 LIG 1 56.151 41.117 50.600 1.00 0.00 LIG
6072ATOM 1387 C3 LIG 1 55.381 41.027 47.870 1.00 0.00 LIG
6073ATOM 1388 C4 LIG 1 56.754 40.817 48.148 1.00 0.00 LIG
6074ATOM 1389 C5 LIG 1 54.907 40.955 46.556 1.00 0.00 LIG
6075ATOM 1390 C6 LIG 1 57.635 40.538 47.082 1.00 0.00 LIG
6076ATOM 1391 C7 LIG 1 55.804 40.671 45.526 1.00 0.00 LIG
6077ATOM 1392 C8 LIG 1 57.163 40.460 45.769 1.00 0.00 LIG
6078ATOM 1393 C9 LIG 1 54.885 41.357 50.205 1.00 0.00 LIG
6079ATOM 1394 C10 LIG 1 53.862 41.736 51.192 1.00 0.00 LIG
6080ATOM 1395 C11 LIG 1 53.617 40.923 52.316 1.00 0.00 LIG
6081ATOM 1396 C12 LIG 1 53.037 42.855 50.971 1.00 0.00 LIG
6082ATOM 1397 C13 LIG 1 52.564 41.210 53.186 1.00 0.00 LIG
6083ATOM 1398 C14 LIG 1 51.983 43.150 51.840 1.00 0.00 LIG
6084ATOM 1399 C15 LIG 1 51.759 42.320 52.937 1.00 0.00 LIG
6085ATOM 1400 O1 LIG 1 54.445 41.340 48.869 1.00 0.00 LIG
6086ATOM 1401 O2 LIG 1 55.333 40.607 44.234 1.00 0.00 LIG
6087ATOM 1402 O3 LIG 1 58.989 40.340 47.270 1.00 0.00 LIG
6088ATOM 1403 O4 LIG 1 58.374 40.752 49.890 1.00 0.00 LIG
6089ATOM 1404 O5 LIG 1 50.716 42.595 53.791 1.00 0.00 LIG
6090ATOM 1405 H1 LIG 1 56.461 41.136 51.638 1.00 0.00 LIG
6091ATOM 1406 H2 LIG 1 53.859 41.127 46.336 1.00 0.00 LIG
6092ATOM 1407 H3 LIG 1 57.847 40.246 44.955 1.00 0.00 LIG
6093ATOM 1408 H4 LIG 1 56.114 40.429 43.682 1.00 0.00 LIG
6094ATOM 1409 H5 LIG 1 59.129 40.460 48.230 1.00 0.00 LIG
6095ATOM 1410 H6 LIG 1 54.234 40.051 52.510 1.00 0.00 LIG
6096ATOM 1411 H7 LIG 1 53.209 43.500 50.116 1.00 0.00 LIG
6097ATOM 1412 H8 LIG 1 52.371 40.572 54.041 1.00 0.00 LIG
6098ATOM 1413 H9 LIG 1 51.350 44.011 51.656 1.00 0.00 LIG
6099ATOM 1414 H10 LIG 1 50.297 43.398 53.439 1.00 0.00 LIG
6100TER
6101REMARK Energy: 23.4946
6102REMARK SimpleFitness: 23.4946
6103REMARK FullFitness: -306.59583
6104REMARK InterFull: -17.8445
6105REMARK IntraFull: 14.9487
6106REMARK solvFull: -403.592
6107REMARK surfFull: 99.892
6108REMARK extraFull: 0.0
6109REMARK deltaGcompsolvpol: -403.592
6110REMARK deltaGcompsolvnonpol: 99.892
6111REMARK deltaGprotsolvpol: -399.086
6112REMARK deltaGprotsolvnonpol: 100.807
6113REMARK deltaGligsolvpol: -10.8102
6114REMARK deltaGligsolvnonpol: 6.30701
6115REMARK deltaGvdw: -17.8445
6116REMARK deltaGelec: 0.0
6117REMARK deltaG: -5.975476
6118REMARK Cluster: 17
6119REMARK ClusterRank: 4
6120ATOM 1385 C1 LIG 1 57.201 40.884 49.572 1.00 0.00 LIG
6121ATOM 1386 C2 LIG 1 56.151 41.117 50.600 1.00 0.00 LIG
6122ATOM 1387 C3 LIG 1 55.381 41.027 47.870 1.00 0.00 LIG
6123ATOM 1388 C4 LIG 1 56.754 40.817 48.148 1.00 0.00 LIG
6124ATOM 1389 C5 LIG 1 54.907 40.955 46.556 1.00 0.00 LIG
6125ATOM 1390 C6 LIG 1 57.635 40.538 47.082 1.00 0.00 LIG
6126ATOM 1391 C7 LIG 1 55.804 40.671 45.526 1.00 0.00 LIG
6127ATOM 1392 C8 LIG 1 57.163 40.460 45.769 1.00 0.00 LIG
6128ATOM 1393 C9 LIG 1 54.885 41.357 50.205 1.00 0.00 LIG
6129ATOM 1394 C10 LIG 1 53.862 41.736 51.192 1.00 0.00 LIG
6130ATOM 1395 C11 LIG 1 53.617 40.923 52.316 1.00 0.00 LIG
6131ATOM 1396 C12 LIG 1 53.037 42.855 50.971 1.00 0.00 LIG
6132ATOM 1397 C13 LIG 1 52.564 41.210 53.186 1.00 0.00 LIG
6133ATOM 1398 C14 LIG 1 51.983 43.150 51.840 1.00 0.00 LIG
6134ATOM 1399 C15 LIG 1 51.759 42.320 52.937 1.00 0.00 LIG
6135ATOM 1400 O1 LIG 1 54.445 41.340 48.869 1.00 0.00 LIG
6136ATOM 1401 O2 LIG 1 55.333 40.607 44.234 1.00 0.00 LIG
6137ATOM 1402 O3 LIG 1 58.989 40.340 47.270 1.00 0.00 LIG
6138ATOM 1403 O4 LIG 1 58.374 40.752 49.890 1.00 0.00 LIG
6139ATOM 1404 O5 LIG 1 50.716 42.595 53.791 1.00 0.00 LIG
6140ATOM 1405 H1 LIG 1 56.461 41.136 51.638 1.00 0.00 LIG
6141ATOM 1406 H2 LIG 1 53.859 41.127 46.336 1.00 0.00 LIG
6142ATOM 1407 H3 LIG 1 57.847 40.246 44.955 1.00 0.00 LIG
6143ATOM 1408 H4 LIG 1 56.114 40.429 43.682 1.00 0.00 LIG
6144ATOM 1409 H5 LIG 1 59.129 40.460 48.230 1.00 0.00 LIG
6145ATOM 1410 H6 LIG 1 54.234 40.051 52.510 1.00 0.00 LIG
6146ATOM 1411 H7 LIG 1 53.209 43.500 50.116 1.00 0.00 LIG
6147ATOM 1412 H8 LIG 1 52.371 40.572 54.041 1.00 0.00 LIG
6148ATOM 1413 H9 LIG 1 51.350 44.011 51.656 1.00 0.00 LIG
6149ATOM 1414 H10 LIG 1 50.297 43.398 53.439 1.00 0.00 LIG
6150TER
6151REMARK Energy: 23.4946
6152REMARK SimpleFitness: 23.4946
6153REMARK FullFitness: -306.59583
6154REMARK InterFull: -17.8445
6155REMARK IntraFull: 14.9487
6156REMARK solvFull: -403.592
6157REMARK surfFull: 99.892
6158REMARK extraFull: 0.0
6159REMARK deltaGcompsolvpol: -403.592
6160REMARK deltaGcompsolvnonpol: 99.892
6161REMARK deltaGprotsolvpol: -399.086
6162REMARK deltaGprotsolvnonpol: 100.807
6163REMARK deltaGligsolvpol: -10.8102
6164REMARK deltaGligsolvnonpol: 6.30701
6165REMARK deltaGvdw: -17.8445
6166REMARK deltaGelec: 0.0
6167REMARK deltaG: -5.975476
6168REMARK Cluster: 17
6169REMARK ClusterRank: 5
6170ATOM 1385 C1 LIG 1 57.201 40.884 49.572 1.00 0.00 LIG
6171ATOM 1386 C2 LIG 1 56.151 41.117 50.600 1.00 0.00 LIG
6172ATOM 1387 C3 LIG 1 55.381 41.027 47.870 1.00 0.00 LIG
6173ATOM 1388 C4 LIG 1 56.754 40.817 48.148 1.00 0.00 LIG
6174ATOM 1389 C5 LIG 1 54.907 40.955 46.556 1.00 0.00 LIG
6175ATOM 1390 C6 LIG 1 57.635 40.538 47.082 1.00 0.00 LIG
6176ATOM 1391 C7 LIG 1 55.804 40.671 45.526 1.00 0.00 LIG
6177ATOM 1392 C8 LIG 1 57.163 40.460 45.769 1.00 0.00 LIG
6178ATOM 1393 C9 LIG 1 54.885 41.357 50.205 1.00 0.00 LIG
6179ATOM 1394 C10 LIG 1 53.862 41.736 51.192 1.00 0.00 LIG
6180ATOM 1395 C11 LIG 1 53.617 40.923 52.316 1.00 0.00 LIG
6181ATOM 1396 C12 LIG 1 53.037 42.855 50.971 1.00 0.00 LIG
6182ATOM 1397 C13 LIG 1 52.564 41.210 53.186 1.00 0.00 LIG
6183ATOM 1398 C14 LIG 1 51.983 43.150 51.840 1.00 0.00 LIG
6184ATOM 1399 C15 LIG 1 51.759 42.320 52.937 1.00 0.00 LIG
6185ATOM 1400 O1 LIG 1 54.445 41.340 48.869 1.00 0.00 LIG
6186ATOM 1401 O2 LIG 1 55.333 40.607 44.234 1.00 0.00 LIG
6187ATOM 1402 O3 LIG 1 58.989 40.340 47.270 1.00 0.00 LIG
6188ATOM 1403 O4 LIG 1 58.374 40.752 49.890 1.00 0.00 LIG
6189ATOM 1404 O5 LIG 1 50.716 42.595 53.791 1.00 0.00 LIG
6190ATOM 1405 H1 LIG 1 56.461 41.136 51.638 1.00 0.00 LIG
6191ATOM 1406 H2 LIG 1 53.859 41.127 46.336 1.00 0.00 LIG
6192ATOM 1407 H3 LIG 1 57.847 40.246 44.955 1.00 0.00 LIG
6193ATOM 1408 H4 LIG 1 56.114 40.429 43.682 1.00 0.00 LIG
6194ATOM 1409 H5 LIG 1 59.129 40.460 48.230 1.00 0.00 LIG
6195ATOM 1410 H6 LIG 1 54.234 40.051 52.510 1.00 0.00 LIG
6196ATOM 1411 H7 LIG 1 53.209 43.500 50.116 1.00 0.00 LIG
6197ATOM 1412 H8 LIG 1 52.371 40.572 54.041 1.00 0.00 LIG
6198ATOM 1413 H9 LIG 1 51.350 44.011 51.656 1.00 0.00 LIG
6199ATOM 1414 H10 LIG 1 50.297 43.398 53.439 1.00 0.00 LIG
6200TER
6201REMARK Energy: 23.2669
6202REMARK SimpleFitness: 23.2669
6203REMARK FullFitness: -306.518
6204REMARK InterFull: -18.1175
6205REMARK IntraFull: 14.9569
6206REMARK solvFull: -403.099
6207REMARK surfFull: 99.7416
6208REMARK extraFull: 0.0
6209REMARK deltaGcompsolvpol: -403.099
6210REMARK deltaGcompsolvnonpol: 99.7416
6211REMARK deltaGprotsolvpol: -399.086
6212REMARK deltaGprotsolvnonpol: 100.807
6213REMARK deltaGligsolvpol: -10.8182
6214REMARK deltaGligsolvnonpol: 6.30169
6215REMARK deltaGvdw: -18.1175
6216REMARK deltaGelec: 0.0
6217REMARK deltaG: -5.984364
6218REMARK Cluster: 17
6219REMARK ClusterRank: 6
6220ATOM 1385 C1 LIG 1 57.185 40.988 49.572 1.00 0.00 LIG
6221ATOM 1386 C2 LIG 1 56.126 41.188 50.597 1.00 0.00 LIG
6222ATOM 1387 C3 LIG 1 55.359 41.019 47.874 1.00 0.00 LIG
6223ATOM 1388 C4 LIG 1 56.742 40.899 48.149 1.00 0.00 LIG
6224ATOM 1389 C5 LIG 1 54.879 40.875 46.569 1.00 0.00 LIG
6225ATOM 1390 C6 LIG 1 57.633 40.652 47.083 1.00 0.00 LIG
6226ATOM 1391 C7 LIG 1 55.785 40.618 45.540 1.00 0.00 LIG
6227ATOM 1392 C8 LIG 1 57.156 40.510 45.777 1.00 0.00 LIG
6228ATOM 1393 C9 LIG 1 54.852 41.384 50.199 1.00 0.00 LIG
6229ATOM 1394 C10 LIG 1 53.828 41.810 51.166 1.00 0.00 LIG
6230ATOM 1395 C11 LIG 1 53.627 41.099 52.364 1.00 0.00 LIG
6231ATOM 1396 C12 LIG 1 52.985 42.901 50.875 1.00 0.00 LIG
6232ATOM 1397 C13 LIG 1 52.607 41.462 53.247 1.00 0.00 LIG
6233ATOM 1398 C14 LIG 1 51.963 43.270 51.753 1.00 0.00 LIG
6234ATOM 1399 C15 LIG 1 51.786 42.542 52.929 1.00 0.00 LIG
6235ATOM 1400 O1 LIG 1 54.412 41.309 48.867 1.00 0.00 LIG
6236ATOM 1401 O2 LIG 1 55.310 40.474 44.257 1.00 0.00 LIG
6237ATOM 1402 O3 LIG 1 58.998 40.548 47.267 1.00 0.00 LIG
6238ATOM 1403 O4 LIG 1 58.363 40.916 49.891 1.00 0.00 LIG
6239ATOM 1404 O5 LIG 1 50.778 42.891 53.797 1.00 0.00 LIG
6240ATOM 1405 H1 LIG 1 56.435 41.256 51.633 1.00 0.00 LIG
6241ATOM 1406 H2 LIG 1 53.820 40.965 46.356 1.00 0.00 LIG
6242ATOM 1407 H3 LIG 1 57.845 40.320 44.961 1.00 0.00 LIG
6243ATOM 1408 H4 LIG 1 56.099 40.338 43.704 1.00 0.00 LIG
6244ATOM 1409 H5 LIG 1 59.136 40.685 48.224 1.00 0.00 LIG
6245ATOM 1410 H6 LIG 1 54.255 40.250 52.610 1.00 0.00 LIG
6246ATOM 1411 H7 LIG 1 53.120 43.466 49.959 1.00 0.00 LIG
6247ATOM 1412 H8 LIG 1 52.455 40.906 54.165 1.00 0.00 LIG
6248ATOM 1413 H9 LIG 1 51.320 44.110 51.515 1.00 0.00 LIG
6249ATOM 1414 H10 LIG 1 50.327 43.642 53.375 1.00 0.00 LIG
6250TER
6251REMARK Energy: 23.2669
6252REMARK SimpleFitness: 23.2669
6253REMARK FullFitness: -306.518
6254REMARK InterFull: -18.1175
6255REMARK IntraFull: 14.9569
6256REMARK solvFull: -403.099
6257REMARK surfFull: 99.7416
6258REMARK extraFull: 0.0
6259REMARK deltaGcompsolvpol: -403.099
6260REMARK deltaGcompsolvnonpol: 99.7416
6261REMARK deltaGprotsolvpol: -399.086
6262REMARK deltaGprotsolvnonpol: 100.807
6263REMARK deltaGligsolvpol: -10.8182
6264REMARK deltaGligsolvnonpol: 6.30169
6265REMARK deltaGvdw: -18.1175
6266REMARK deltaGelec: 0.0
6267REMARK deltaG: -5.984364
6268REMARK Cluster: 17
6269REMARK ClusterRank: 7
6270ATOM 1385 C1 LIG 1 57.185 40.988 49.572 1.00 0.00 LIG
6271ATOM 1386 C2 LIG 1 56.126 41.188 50.597 1.00 0.00 LIG
6272ATOM 1387 C3 LIG 1 55.359 41.019 47.874 1.00 0.00 LIG
6273ATOM 1388 C4 LIG 1 56.742 40.899 48.149 1.00 0.00 LIG
6274ATOM 1389 C5 LIG 1 54.879 40.875 46.569 1.00 0.00 LIG
6275ATOM 1390 C6 LIG 1 57.633 40.652 47.083 1.00 0.00 LIG
6276ATOM 1391 C7 LIG 1 55.785 40.618 45.540 1.00 0.00 LIG
6277ATOM 1392 C8 LIG 1 57.156 40.510 45.777 1.00 0.00 LIG
6278ATOM 1393 C9 LIG 1 54.852 41.384 50.199 1.00 0.00 LIG
6279ATOM 1394 C10 LIG 1 53.828 41.810 51.166 1.00 0.00 LIG
6280ATOM 1395 C11 LIG 1 53.627 41.099 52.364 1.00 0.00 LIG
6281ATOM 1396 C12 LIG 1 52.985 42.901 50.875 1.00 0.00 LIG
6282ATOM 1397 C13 LIG 1 52.607 41.462 53.247 1.00 0.00 LIG
6283ATOM 1398 C14 LIG 1 51.963 43.270 51.753 1.00 0.00 LIG
6284ATOM 1399 C15 LIG 1 51.786 42.542 52.929 1.00 0.00 LIG
6285ATOM 1400 O1 LIG 1 54.412 41.309 48.867 1.00 0.00 LIG
6286ATOM 1401 O2 LIG 1 55.310 40.474 44.257 1.00 0.00 LIG
6287ATOM 1402 O3 LIG 1 58.998 40.548 47.267 1.00 0.00 LIG
6288ATOM 1403 O4 LIG 1 58.363 40.916 49.891 1.00 0.00 LIG
6289ATOM 1404 O5 LIG 1 50.778 42.891 53.797 1.00 0.00 LIG
6290ATOM 1405 H1 LIG 1 56.435 41.256 51.633 1.00 0.00 LIG
6291ATOM 1406 H2 LIG 1 53.820 40.965 46.356 1.00 0.00 LIG
6292ATOM 1407 H3 LIG 1 57.845 40.320 44.961 1.00 0.00 LIG
6293ATOM 1408 H4 LIG 1 56.099 40.338 43.704 1.00 0.00 LIG
6294ATOM 1409 H5 LIG 1 59.136 40.685 48.224 1.00 0.00 LIG
6295ATOM 1410 H6 LIG 1 54.255 40.250 52.610 1.00 0.00 LIG
6296ATOM 1411 H7 LIG 1 53.120 43.466 49.959 1.00 0.00 LIG
6297ATOM 1412 H8 LIG 1 52.455 40.906 54.165 1.00 0.00 LIG
6298ATOM 1413 H9 LIG 1 51.320 44.110 51.515 1.00 0.00 LIG
6299ATOM 1414 H10 LIG 1 50.327 43.642 53.375 1.00 0.00 LIG
6300TER
6301REMARK Energy: 26.157
6302REMARK SimpleFitness: 26.157
6303REMARK FullFitness: -307.1422
6304REMARK InterFull: -16.301
6305REMARK IntraFull: 15.1078
6306REMARK solvFull: -407.071
6307REMARK surfFull: 101.122
6308REMARK extraFull: 0.0
6309REMARK deltaGcompsolvpol: -407.071
6310REMARK deltaGcompsolvnonpol: 101.122
6311REMARK deltaGprotsolvpol: -399.086
6312REMARK deltaGprotsolvnonpol: 100.807
6313REMARK deltaGligsolvpol: -10.901
6314REMARK deltaGligsolvnonpol: 6.30377
6315REMARK deltaGvdw: -16.301
6316REMARK deltaGelec: 0.0
6317REMARK deltaG: -5.9201536
6318REMARK Cluster: 18
6319REMARK ClusterRank: 0
6320ATOM 1385 C1 LIG 1 55.028 65.765 40.491 1.00 0.00 LIG
6321ATOM 1386 C2 LIG 1 55.652 66.605 41.548 1.00 0.00 LIG
6322ATOM 1387 C3 LIG 1 53.215 65.276 42.132 1.00 0.00 LIG
6323ATOM 1388 C4 LIG 1 53.762 65.058 40.844 1.00 0.00 LIG
6324ATOM 1389 C5 LIG 1 51.986 64.707 42.480 1.00 0.00 LIG
6325ATOM 1390 C6 LIG 1 53.064 64.241 39.929 1.00 0.00 LIG
6326ATOM 1391 C7 LIG 1 51.309 63.924 41.543 1.00 0.00 LIG
6327ATOM 1392 C8 LIG 1 51.836 63.674 40.276 1.00 0.00 LIG
6328ATOM 1393 C9 LIG 1 55.051 66.707 42.751 1.00 0.00 LIG
6329ATOM 1394 C10 LIG 1 55.573 67.651 43.750 1.00 0.00 LIG
6330ATOM 1395 C11 LIG 1 54.729 68.637 44.294 1.00 0.00 LIG
6331ATOM 1396 C12 LIG 1 56.930 67.633 44.128 1.00 0.00 LIG
6332ATOM 1397 C13 LIG 1 55.231 69.599 45.174 1.00 0.00 LIG
6333ATOM 1398 C14 LIG 1 57.435 68.587 45.015 1.00 0.00 LIG
6334ATOM 1399 C15 LIG 1 56.579 69.561 45.525 1.00 0.00 LIG
6335ATOM 1400 O1 LIG 1 53.842 66.080 43.099 1.00 0.00 LIG
6336ATOM 1401 O2 LIG 1 50.083 63.395 41.874 1.00 0.00 LIG
6337ATOM 1402 O3 LIG 1 53.543 63.965 38.663 1.00 0.00 LIG
6338ATOM 1403 O4 LIG 1 55.552 65.645 39.393 1.00 0.00 LIG
6339ATOM 1404 O5 LIG 1 57.072 70.499 46.403 1.00 0.00 LIG
6340ATOM 1405 H1 LIG 1 56.579 67.110 41.306 1.00 0.00 LIG
6341ATOM 1406 H2 LIG 1 51.557 64.881 43.461 1.00 0.00 LIG
6342ATOM 1407 H3 LIG 1 51.301 63.054 39.565 1.00 0.00 LIG
6343ATOM 1408 H4 LIG 1 49.792 62.904 41.086 1.00 0.00 LIG
6344ATOM 1409 H5 LIG 1 54.390 64.448 38.607 1.00 0.00 LIG
6345ATOM 1410 H6 LIG 1 53.679 68.671 44.025 1.00 0.00 LIG
6346ATOM 1411 H7 LIG 1 57.599 66.877 43.735 1.00 0.00 LIG
6347ATOM 1412 H8 LIG 1 54.577 70.360 45.584 1.00 0.00 LIG
6348ATOM 1413 H9 LIG 1 58.479 68.565 45.299 1.00 0.00 LIG
6349ATOM 1414 H10 LIG 1 58.015 70.284 46.506 1.00 0.00 LIG
6350TER
6351REMARK Energy: 26.157
6352REMARK SimpleFitness: 26.157
6353REMARK FullFitness: -307.1422
6354REMARK InterFull: -16.301
6355REMARK IntraFull: 15.1078
6356REMARK solvFull: -407.071
6357REMARK surfFull: 101.122
6358REMARK extraFull: 0.0
6359REMARK deltaGcompsolvpol: -407.071
6360REMARK deltaGcompsolvnonpol: 101.122
6361REMARK deltaGprotsolvpol: -399.086
6362REMARK deltaGprotsolvnonpol: 100.807
6363REMARK deltaGligsolvpol: -10.901
6364REMARK deltaGligsolvnonpol: 6.30377
6365REMARK deltaGvdw: -16.301
6366REMARK deltaGelec: 0.0
6367REMARK deltaG: -5.9201536
6368REMARK Cluster: 18
6369REMARK ClusterRank: 1
6370ATOM 1385 C1 LIG 1 55.028 65.765 40.491 1.00 0.00 LIG
6371ATOM 1386 C2 LIG 1 55.652 66.605 41.548 1.00 0.00 LIG
6372ATOM 1387 C3 LIG 1 53.215 65.276 42.132 1.00 0.00 LIG
6373ATOM 1388 C4 LIG 1 53.762 65.058 40.844 1.00 0.00 LIG
6374ATOM 1389 C5 LIG 1 51.986 64.707 42.480 1.00 0.00 LIG
6375ATOM 1390 C6 LIG 1 53.064 64.241 39.929 1.00 0.00 LIG
6376ATOM 1391 C7 LIG 1 51.309 63.924 41.543 1.00 0.00 LIG
6377ATOM 1392 C8 LIG 1 51.836 63.674 40.276 1.00 0.00 LIG
6378ATOM 1393 C9 LIG 1 55.051 66.707 42.751 1.00 0.00 LIG
6379ATOM 1394 C10 LIG 1 55.573 67.651 43.750 1.00 0.00 LIG
6380ATOM 1395 C11 LIG 1 54.729 68.637 44.294 1.00 0.00 LIG
6381ATOM 1396 C12 LIG 1 56.930 67.633 44.128 1.00 0.00 LIG
6382ATOM 1397 C13 LIG 1 55.231 69.599 45.174 1.00 0.00 LIG
6383ATOM 1398 C14 LIG 1 57.435 68.587 45.015 1.00 0.00 LIG
6384ATOM 1399 C15 LIG 1 56.579 69.561 45.525 1.00 0.00 LIG
6385ATOM 1400 O1 LIG 1 53.842 66.080 43.099 1.00 0.00 LIG
6386ATOM 1401 O2 LIG 1 50.083 63.395 41.874 1.00 0.00 LIG
6387ATOM 1402 O3 LIG 1 53.543 63.965 38.663 1.00 0.00 LIG
6388ATOM 1403 O4 LIG 1 55.552 65.645 39.393 1.00 0.00 LIG
6389ATOM 1404 O5 LIG 1 57.072 70.499 46.403 1.00 0.00 LIG
6390ATOM 1405 H1 LIG 1 56.579 67.110 41.306 1.00 0.00 LIG
6391ATOM 1406 H2 LIG 1 51.557 64.881 43.461 1.00 0.00 LIG
6392ATOM 1407 H3 LIG 1 51.301 63.054 39.565 1.00 0.00 LIG
6393ATOM 1408 H4 LIG 1 49.792 62.904 41.086 1.00 0.00 LIG
6394ATOM 1409 H5 LIG 1 54.390 64.448 38.607 1.00 0.00 LIG
6395ATOM 1410 H6 LIG 1 53.679 68.671 44.025 1.00 0.00 LIG
6396ATOM 1411 H7 LIG 1 57.599 66.877 43.735 1.00 0.00 LIG
6397ATOM 1412 H8 LIG 1 54.577 70.360 45.584 1.00 0.00 LIG
6398ATOM 1413 H9 LIG 1 58.479 68.565 45.299 1.00 0.00 LIG
6399ATOM 1414 H10 LIG 1 58.015 70.284 46.506 1.00 0.00 LIG
6400TER
6401REMARK Energy: 26.157
6402REMARK SimpleFitness: 26.157
6403REMARK FullFitness: -307.1422
6404REMARK InterFull: -16.301
6405REMARK IntraFull: 15.1078
6406REMARK solvFull: -407.071
6407REMARK surfFull: 101.122
6408REMARK extraFull: 0.0
6409REMARK deltaGcompsolvpol: -407.071
6410REMARK deltaGcompsolvnonpol: 101.122
6411REMARK deltaGprotsolvpol: -399.086
6412REMARK deltaGprotsolvnonpol: 100.807
6413REMARK deltaGligsolvpol: -10.901
6414REMARK deltaGligsolvnonpol: 6.30377
6415REMARK deltaGvdw: -16.301
6416REMARK deltaGelec: 0.0
6417REMARK deltaG: -5.9201536
6418REMARK Cluster: 18
6419REMARK ClusterRank: 2
6420ATOM 1385 C1 LIG 1 55.028 65.765 40.491 1.00 0.00 LIG
6421ATOM 1386 C2 LIG 1 55.652 66.605 41.548 1.00 0.00 LIG
6422ATOM 1387 C3 LIG 1 53.215 65.276 42.132 1.00 0.00 LIG
6423ATOM 1388 C4 LIG 1 53.762 65.058 40.844 1.00 0.00 LIG
6424ATOM 1389 C5 LIG 1 51.986 64.707 42.480 1.00 0.00 LIG
6425ATOM 1390 C6 LIG 1 53.064 64.241 39.929 1.00 0.00 LIG
6426ATOM 1391 C7 LIG 1 51.309 63.924 41.543 1.00 0.00 LIG
6427ATOM 1392 C8 LIG 1 51.836 63.674 40.276 1.00 0.00 LIG
6428ATOM 1393 C9 LIG 1 55.051 66.707 42.751 1.00 0.00 LIG
6429ATOM 1394 C10 LIG 1 55.573 67.651 43.750 1.00 0.00 LIG
6430ATOM 1395 C11 LIG 1 54.729 68.637 44.294 1.00 0.00 LIG
6431ATOM 1396 C12 LIG 1 56.930 67.633 44.128 1.00 0.00 LIG
6432ATOM 1397 C13 LIG 1 55.231 69.599 45.174 1.00 0.00 LIG
6433ATOM 1398 C14 LIG 1 57.435 68.587 45.015 1.00 0.00 LIG
6434ATOM 1399 C15 LIG 1 56.579 69.561 45.525 1.00 0.00 LIG
6435ATOM 1400 O1 LIG 1 53.842 66.080 43.099 1.00 0.00 LIG
6436ATOM 1401 O2 LIG 1 50.083 63.395 41.874 1.00 0.00 LIG
6437ATOM 1402 O3 LIG 1 53.543 63.965 38.663 1.00 0.00 LIG
6438ATOM 1403 O4 LIG 1 55.552 65.645 39.393 1.00 0.00 LIG
6439ATOM 1404 O5 LIG 1 57.072 70.499 46.403 1.00 0.00 LIG
6440ATOM 1405 H1 LIG 1 56.579 67.110 41.306 1.00 0.00 LIG
6441ATOM 1406 H2 LIG 1 51.557 64.881 43.461 1.00 0.00 LIG
6442ATOM 1407 H3 LIG 1 51.301 63.054 39.565 1.00 0.00 LIG
6443ATOM 1408 H4 LIG 1 49.792 62.904 41.086 1.00 0.00 LIG
6444ATOM 1409 H5 LIG 1 54.390 64.448 38.607 1.00 0.00 LIG
6445ATOM 1410 H6 LIG 1 53.679 68.671 44.025 1.00 0.00 LIG
6446ATOM 1411 H7 LIG 1 57.599 66.877 43.735 1.00 0.00 LIG
6447ATOM 1412 H8 LIG 1 54.577 70.360 45.584 1.00 0.00 LIG
6448ATOM 1413 H9 LIG 1 58.479 68.565 45.299 1.00 0.00 LIG
6449ATOM 1414 H10 LIG 1 58.015 70.284 46.506 1.00 0.00 LIG
6450TER
6451REMARK Energy: 26.157
6452REMARK SimpleFitness: 26.157
6453REMARK FullFitness: -307.1422
6454REMARK InterFull: -16.301
6455REMARK IntraFull: 15.1078
6456REMARK solvFull: -407.071
6457REMARK surfFull: 101.122
6458REMARK extraFull: 0.0
6459REMARK deltaGcompsolvpol: -407.071
6460REMARK deltaGcompsolvnonpol: 101.122
6461REMARK deltaGprotsolvpol: -399.086
6462REMARK deltaGprotsolvnonpol: 100.807
6463REMARK deltaGligsolvpol: -10.901
6464REMARK deltaGligsolvnonpol: 6.30377
6465REMARK deltaGvdw: -16.301
6466REMARK deltaGelec: 0.0
6467REMARK deltaG: -5.9201536
6468REMARK Cluster: 18
6469REMARK ClusterRank: 3
6470ATOM 1385 C1 LIG 1 55.028 65.765 40.491 1.00 0.00 LIG
6471ATOM 1386 C2 LIG 1 55.652 66.605 41.548 1.00 0.00 LIG
6472ATOM 1387 C3 LIG 1 53.215 65.276 42.132 1.00 0.00 LIG
6473ATOM 1388 C4 LIG 1 53.762 65.058 40.844 1.00 0.00 LIG
6474ATOM 1389 C5 LIG 1 51.986 64.707 42.480 1.00 0.00 LIG
6475ATOM 1390 C6 LIG 1 53.064 64.241 39.929 1.00 0.00 LIG
6476ATOM 1391 C7 LIG 1 51.309 63.924 41.543 1.00 0.00 LIG
6477ATOM 1392 C8 LIG 1 51.836 63.674 40.276 1.00 0.00 LIG
6478ATOM 1393 C9 LIG 1 55.051 66.707 42.751 1.00 0.00 LIG
6479ATOM 1394 C10 LIG 1 55.573 67.651 43.750 1.00 0.00 LIG
6480ATOM 1395 C11 LIG 1 54.729 68.637 44.294 1.00 0.00 LIG
6481ATOM 1396 C12 LIG 1 56.930 67.633 44.128 1.00 0.00 LIG
6482ATOM 1397 C13 LIG 1 55.231 69.599 45.174 1.00 0.00 LIG
6483ATOM 1398 C14 LIG 1 57.435 68.587 45.015 1.00 0.00 LIG
6484ATOM 1399 C15 LIG 1 56.579 69.561 45.525 1.00 0.00 LIG
6485ATOM 1400 O1 LIG 1 53.842 66.080 43.099 1.00 0.00 LIG
6486ATOM 1401 O2 LIG 1 50.083 63.395 41.874 1.00 0.00 LIG
6487ATOM 1402 O3 LIG 1 53.543 63.965 38.663 1.00 0.00 LIG
6488ATOM 1403 O4 LIG 1 55.552 65.645 39.393 1.00 0.00 LIG
6489ATOM 1404 O5 LIG 1 57.072 70.499 46.403 1.00 0.00 LIG
6490ATOM 1405 H1 LIG 1 56.579 67.110 41.306 1.00 0.00 LIG
6491ATOM 1406 H2 LIG 1 51.557 64.881 43.461 1.00 0.00 LIG
6492ATOM 1407 H3 LIG 1 51.301 63.054 39.565 1.00 0.00 LIG
6493ATOM 1408 H4 LIG 1 49.792 62.904 41.086 1.00 0.00 LIG
6494ATOM 1409 H5 LIG 1 54.390 64.448 38.607 1.00 0.00 LIG
6495ATOM 1410 H6 LIG 1 53.679 68.671 44.025 1.00 0.00 LIG
6496ATOM 1411 H7 LIG 1 57.599 66.877 43.735 1.00 0.00 LIG
6497ATOM 1412 H8 LIG 1 54.577 70.360 45.584 1.00 0.00 LIG
6498ATOM 1413 H9 LIG 1 58.479 68.565 45.299 1.00 0.00 LIG
6499ATOM 1414 H10 LIG 1 58.015 70.284 46.506 1.00 0.00 LIG
6500TER
6501REMARK Energy: 26.0805
6502REMARK SimpleFitness: 26.0805
6503REMARK FullFitness: -307.1039
6504REMARK InterFull: -16.1626
6505REMARK IntraFull: 15.0327
6506REMARK solvFull: -407.03
6507REMARK surfFull: 101.056
6508REMARK extraFull: 0.0
6509REMARK deltaGcompsolvpol: -407.03
6510REMARK deltaGcompsolvnonpol: 101.056
6511REMARK deltaGprotsolvpol: -399.086
6512REMARK deltaGprotsolvnonpol: 100.807
6513REMARK deltaGligsolvpol: -10.8976
6514REMARK deltaGligsolvnonpol: 6.30146
6515REMARK deltaGvdw: -16.1626
6516REMARK deltaGelec: 0.0
6517REMARK deltaG: -5.9107842
6518REMARK Cluster: 18
6519REMARK ClusterRank: 4
6520ATOM 1385 C1 LIG 1 54.889 65.695 40.509 1.00 0.00 LIG
6521ATOM 1386 C2 LIG 1 55.514 66.603 41.507 1.00 0.00 LIG
6522ATOM 1387 C3 LIG 1 53.093 65.299 42.191 1.00 0.00 LIG
6523ATOM 1388 C4 LIG 1 53.631 65.004 40.914 1.00 0.00 LIG
6524ATOM 1389 C5 LIG 1 51.858 64.770 42.575 1.00 0.00 LIG
6525ATOM 1390 C6 LIG 1 52.916 64.149 40.047 1.00 0.00 LIG
6526ATOM 1391 C7 LIG 1 51.166 63.949 41.684 1.00 0.00 LIG
6527ATOM 1392 C8 LIG 1 51.682 63.619 40.431 1.00 0.00 LIG
6528ATOM 1393 C9 LIG 1 54.941 66.747 42.719 1.00 0.00 LIG
6529ATOM 1394 C10 LIG 1 55.515 67.685 43.697 1.00 0.00 LIG
6530ATOM 1395 C11 LIG 1 54.708 68.685 44.271 1.00 0.00 LIG
6531ATOM 1396 C12 LIG 1 56.877 67.623 44.050 1.00 0.00 LIG
6532ATOM 1397 C13 LIG 1 55.251 69.612 45.164 1.00 0.00 LIG
6533ATOM 1398 C14 LIG 1 57.422 68.541 44.950 1.00 0.00 LIG
6534ATOM 1399 C15 LIG 1 56.602 69.526 45.497 1.00 0.00 LIG
6535ATOM 1400 O1 LIG 1 53.740 66.135 43.116 1.00 0.00 LIG
6536ATOM 1401 O2 LIG 1 49.935 63.456 42.052 1.00 0.00 LIG
6537ATOM 1402 O3 LIG 1 53.383 63.803 38.794 1.00 0.00 LIG
6538ATOM 1403 O4 LIG 1 55.403 65.514 39.415 1.00 0.00 LIG
6539ATOM 1404 O5 LIG 1 57.132 70.425 46.394 1.00 0.00 LIG
6540ATOM 1405 H1 LIG 1 56.428 67.108 41.222 1.00 0.00 LIG
6541ATOM 1406 H2 LIG 1 51.436 65.004 43.546 1.00 0.00 LIG
6542ATOM 1407 H3 LIG 1 51.134 62.969 39.757 1.00 0.00 LIG
6543ATOM 1408 H4 LIG 1 49.630 62.935 41.290 1.00 0.00 LIG
6544ATOM 1409 H5 LIG 1 54.228 64.284 38.701 1.00 0.00 LIG
6545ATOM 1410 H6 LIG 1 53.656 68.754 44.017 1.00 0.00 LIG
6546ATOM 1411 H7 LIG 1 57.519 66.857 43.630 1.00 0.00 LIG
6547ATOM 1412 H8 LIG 1 54.626 70.382 45.601 1.00 0.00 LIG
6548ATOM 1413 H9 LIG 1 58.470 68.482 45.218 1.00 0.00 LIG
6549ATOM 1414 H10 LIG 1 58.066 70.172 46.490 1.00 0.00 LIG
6550TER
6551REMARK Energy: 26.2136
6552REMARK SimpleFitness: 26.2136
6553REMARK FullFitness: -307.08023
6554REMARK InterFull: -16.5089
6555REMARK IntraFull: 15.1467
6556REMARK solvFull: -406.877
6557REMARK surfFull: 101.159
6558REMARK extraFull: 0.0
6559REMARK deltaGcompsolvpol: -406.877
6560REMARK deltaGcompsolvnonpol: 101.159
6561REMARK deltaGprotsolvpol: -399.086
6562REMARK deltaGprotsolvnonpol: 100.807
6563REMARK deltaGligsolvpol: -10.8962
6564REMARK deltaGligsolvnonpol: 6.30894
6565REMARK deltaGvdw: -16.5089
6566REMARK deltaGelec: 0.0
6567REMARK deltaG: -5.9252315
6568REMARK Cluster: 18
6569REMARK ClusterRank: 5
6570ATOM 1385 C1 LIG 1 55.259 65.896 40.436 1.00 0.00 LIG
6571ATOM 1386 C2 LIG 1 55.826 66.736 41.524 1.00 0.00 LIG
6572ATOM 1387 C3 LIG 1 53.423 65.313 42.020 1.00 0.00 LIG
6573ATOM 1388 C4 LIG 1 54.013 65.135 40.745 1.00 0.00 LIG
6574ATOM 1389 C5 LIG 1 52.206 64.696 42.325 1.00 0.00 LIG
6575ATOM 1390 C6 LIG 1 53.370 64.310 39.797 1.00 0.00 LIG
6576ATOM 1391 C7 LIG 1 51.585 63.905 41.356 1.00 0.00 LIG
6577ATOM 1392 C8 LIG 1 52.154 63.695 40.100 1.00 0.00 LIG
6578ATOM 1393 C9 LIG 1 55.194 66.789 42.715 1.00 0.00 LIG
6579ATOM 1394 C10 LIG 1 55.668 67.720 43.750 1.00 0.00 LIG
6580ATOM 1395 C11 LIG 1 54.794 68.691 44.273 1.00 0.00 LIG
6581ATOM 1396 C12 LIG 1 57.011 67.712 44.174 1.00 0.00 LIG
6582ATOM 1397 C13 LIG 1 55.255 69.651 45.178 1.00 0.00 LIG
6583ATOM 1398 C14 LIG 1 57.475 68.663 45.086 1.00 0.00 LIG
6584ATOM 1399 C15 LIG 1 56.591 69.623 45.574 1.00 0.00 LIG
6585ATOM 1400 O1 LIG 1 53.996 66.120 43.018 1.00 0.00 LIG
6586ATOM 1401 O2 LIG 1 50.369 63.328 41.642 1.00 0.00 LIG
6587ATOM 1402 O3 LIG 1 53.896 64.071 38.543 1.00 0.00 LIG
6588ATOM 1403 O4 LIG 1 55.817 65.814 39.352 1.00 0.00 LIG
6589ATOM 1404 O5 LIG 1 57.045 70.560 46.474 1.00 0.00 LIG
6590ATOM 1405 H1 LIG 1 56.740 67.279 41.316 1.00 0.00 LIG
6591ATOM 1406 H2 LIG 1 51.741 64.840 43.294 1.00 0.00 LIG
6592ATOM 1407 H3 LIG 1 51.660 63.069 39.365 1.00 0.00 LIG
6593ATOM 1408 H4 LIG 1 50.120 62.841 40.838 1.00 0.00 LIG
6594ATOM 1409 H5 LIG 1 54.726 64.585 38.517 1.00 0.00 LIG
6595ATOM 1410 H6 LIG 1 53.754 68.717 43.965 1.00 0.00 LIG
6596ATOM 1411 H7 LIG 1 57.702 66.966 43.797 1.00 0.00 LIG
6597ATOM 1412 H8 LIG 1 54.579 70.402 45.571 1.00 0.00 LIG
6598ATOM 1413 H9 LIG 1 58.509 68.652 45.406 1.00 0.00 LIG
6599ATOM 1414 H10 LIG 1 57.985 70.352 46.611 1.00 0.00 LIG
6600TER
6601REMARK Energy: 26.2136
6602REMARK SimpleFitness: 26.2136
6603REMARK FullFitness: -307.08023
6604REMARK InterFull: -16.5089
6605REMARK IntraFull: 15.1467
6606REMARK solvFull: -406.877
6607REMARK surfFull: 101.159
6608REMARK extraFull: 0.0
6609REMARK deltaGcompsolvpol: -406.877
6610REMARK deltaGcompsolvnonpol: 101.159
6611REMARK deltaGprotsolvpol: -399.086
6612REMARK deltaGprotsolvnonpol: 100.807
6613REMARK deltaGligsolvpol: -10.8962
6614REMARK deltaGligsolvnonpol: 6.30894
6615REMARK deltaGvdw: -16.5089
6616REMARK deltaGelec: 0.0
6617REMARK deltaG: -5.9252315
6618REMARK Cluster: 18
6619REMARK ClusterRank: 6
6620ATOM 1385 C1 LIG 1 55.259 65.896 40.436 1.00 0.00 LIG
6621ATOM 1386 C2 LIG 1 55.826 66.736 41.524 1.00 0.00 LIG
6622ATOM 1387 C3 LIG 1 53.423 65.313 42.020 1.00 0.00 LIG
6623ATOM 1388 C4 LIG 1 54.013 65.135 40.745 1.00 0.00 LIG
6624ATOM 1389 C5 LIG 1 52.206 64.696 42.325 1.00 0.00 LIG
6625ATOM 1390 C6 LIG 1 53.370 64.310 39.797 1.00 0.00 LIG
6626ATOM 1391 C7 LIG 1 51.585 63.905 41.356 1.00 0.00 LIG
6627ATOM 1392 C8 LIG 1 52.154 63.695 40.100 1.00 0.00 LIG
6628ATOM 1393 C9 LIG 1 55.194 66.789 42.715 1.00 0.00 LIG
6629ATOM 1394 C10 LIG 1 55.668 67.720 43.750 1.00 0.00 LIG
6630ATOM 1395 C11 LIG 1 54.794 68.691 44.273 1.00 0.00 LIG
6631ATOM 1396 C12 LIG 1 57.011 67.712 44.174 1.00 0.00 LIG
6632ATOM 1397 C13 LIG 1 55.255 69.651 45.178 1.00 0.00 LIG
6633ATOM 1398 C14 LIG 1 57.475 68.663 45.086 1.00 0.00 LIG
6634ATOM 1399 C15 LIG 1 56.591 69.623 45.574 1.00 0.00 LIG
6635ATOM 1400 O1 LIG 1 53.996 66.120 43.018 1.00 0.00 LIG
6636ATOM 1401 O2 LIG 1 50.369 63.328 41.642 1.00 0.00 LIG
6637ATOM 1402 O3 LIG 1 53.896 64.071 38.543 1.00 0.00 LIG
6638ATOM 1403 O4 LIG 1 55.817 65.814 39.352 1.00 0.00 LIG
6639ATOM 1404 O5 LIG 1 57.045 70.560 46.474 1.00 0.00 LIG
6640ATOM 1405 H1 LIG 1 56.740 67.279 41.316 1.00 0.00 LIG
6641ATOM 1406 H2 LIG 1 51.741 64.840 43.294 1.00 0.00 LIG
6642ATOM 1407 H3 LIG 1 51.660 63.069 39.365 1.00 0.00 LIG
6643ATOM 1408 H4 LIG 1 50.120 62.841 40.838 1.00 0.00 LIG
6644ATOM 1409 H5 LIG 1 54.726 64.585 38.517 1.00 0.00 LIG
6645ATOM 1410 H6 LIG 1 53.754 68.717 43.965 1.00 0.00 LIG
6646ATOM 1411 H7 LIG 1 57.702 66.966 43.797 1.00 0.00 LIG
6647ATOM 1412 H8 LIG 1 54.579 70.402 45.571 1.00 0.00 LIG
6648ATOM 1413 H9 LIG 1 58.509 68.652 45.406 1.00 0.00 LIG
6649ATOM 1414 H10 LIG 1 57.985 70.352 46.611 1.00 0.00 LIG
6650TER
6651REMARK Energy: 26.2136
6652REMARK SimpleFitness: 26.2136
6653REMARK FullFitness: -307.08023
6654REMARK InterFull: -16.5089
6655REMARK IntraFull: 15.1467
6656REMARK solvFull: -406.877
6657REMARK surfFull: 101.159
6658REMARK extraFull: 0.0
6659REMARK deltaGcompsolvpol: -406.877
6660REMARK deltaGcompsolvnonpol: 101.159
6661REMARK deltaGprotsolvpol: -399.086
6662REMARK deltaGprotsolvnonpol: 100.807
6663REMARK deltaGligsolvpol: -10.8962
6664REMARK deltaGligsolvnonpol: 6.30894
6665REMARK deltaGvdw: -16.5089
6666REMARK deltaGelec: 0.0
6667REMARK deltaG: -5.9252315
6668REMARK Cluster: 18
6669REMARK ClusterRank: 7
6670ATOM 1385 C1 LIG 1 55.259 65.896 40.436 1.00 0.00 LIG
6671ATOM 1386 C2 LIG 1 55.826 66.736 41.524 1.00 0.00 LIG
6672ATOM 1387 C3 LIG 1 53.423 65.313 42.020 1.00 0.00 LIG
6673ATOM 1388 C4 LIG 1 54.013 65.135 40.745 1.00 0.00 LIG
6674ATOM 1389 C5 LIG 1 52.206 64.696 42.325 1.00 0.00 LIG
6675ATOM 1390 C6 LIG 1 53.370 64.310 39.797 1.00 0.00 LIG
6676ATOM 1391 C7 LIG 1 51.585 63.905 41.356 1.00 0.00 LIG
6677ATOM 1392 C8 LIG 1 52.154 63.695 40.100 1.00 0.00 LIG
6678ATOM 1393 C9 LIG 1 55.194 66.789 42.715 1.00 0.00 LIG
6679ATOM 1394 C10 LIG 1 55.668 67.720 43.750 1.00 0.00 LIG
6680ATOM 1395 C11 LIG 1 54.794 68.691 44.273 1.00 0.00 LIG
6681ATOM 1396 C12 LIG 1 57.011 67.712 44.174 1.00 0.00 LIG
6682ATOM 1397 C13 LIG 1 55.255 69.651 45.178 1.00 0.00 LIG
6683ATOM 1398 C14 LIG 1 57.475 68.663 45.086 1.00 0.00 LIG
6684ATOM 1399 C15 LIG 1 56.591 69.623 45.574 1.00 0.00 LIG
6685ATOM 1400 O1 LIG 1 53.996 66.120 43.018 1.00 0.00 LIG
6686ATOM 1401 O2 LIG 1 50.369 63.328 41.642 1.00 0.00 LIG
6687ATOM 1402 O3 LIG 1 53.896 64.071 38.543 1.00 0.00 LIG
6688ATOM 1403 O4 LIG 1 55.817 65.814 39.352 1.00 0.00 LIG
6689ATOM 1404 O5 LIG 1 57.045 70.560 46.474 1.00 0.00 LIG
6690ATOM 1405 H1 LIG 1 56.740 67.279 41.316 1.00 0.00 LIG
6691ATOM 1406 H2 LIG 1 51.741 64.840 43.294 1.00 0.00 LIG
6692ATOM 1407 H3 LIG 1 51.660 63.069 39.365 1.00 0.00 LIG
6693ATOM 1408 H4 LIG 1 50.120 62.841 40.838 1.00 0.00 LIG
6694ATOM 1409 H5 LIG 1 54.726 64.585 38.517 1.00 0.00 LIG
6695ATOM 1410 H6 LIG 1 53.754 68.717 43.965 1.00 0.00 LIG
6696ATOM 1411 H7 LIG 1 57.702 66.966 43.797 1.00 0.00 LIG
6697ATOM 1412 H8 LIG 1 54.579 70.402 45.571 1.00 0.00 LIG
6698ATOM 1413 H9 LIG 1 58.509 68.652 45.406 1.00 0.00 LIG
6699ATOM 1414 H10 LIG 1 57.985 70.352 46.611 1.00 0.00 LIG
6700TER
6701REMARK Energy: 21.5999
6702REMARK SimpleFitness: 21.5999
6703REMARK FullFitness: -307.0805
6704REMARK InterFull: -21.8511
6705REMARK IntraFull: 15.3676
6706REMARK solvFull: -401.256
6707REMARK surfFull: 100.659
6708REMARK extraFull: 0.0
6709REMARK deltaGcompsolvpol: -401.256
6710REMARK deltaGcompsolvnonpol: 100.659
6711REMARK deltaGprotsolvpol: -399.086
6712REMARK deltaGprotsolvnonpol: 100.807
6713REMARK deltaGligsolvpol: -10.9887
6714REMARK deltaGligsolvnonpol: 6.19706
6715REMARK deltaGvdw: -21.8511
6716REMARK deltaGelec: 0.0
6717REMARK deltaG: -6.1176534
6718REMARK Cluster: 19
6719REMARK ClusterRank: 0
6720ATOM 1385 C1 LIG 1 57.464 45.398 60.085 1.00 0.00 LIG
6721ATOM 1386 C2 LIG 1 56.813 45.044 61.375 1.00 0.00 LIG
6722ATOM 1387 C3 LIG 1 55.364 44.654 58.976 1.00 0.00 LIG
6723ATOM 1388 C4 LIG 1 56.689 45.130 58.841 1.00 0.00 LIG
6724ATOM 1389 C5 LIG 1 54.584 44.397 57.846 1.00 0.00 LIG
6725ATOM 1390 C6 LIG 1 57.215 45.335 57.548 1.00 0.00 LIG
6726ATOM 1391 C7 LIG 1 55.130 44.614 56.582 1.00 0.00 LIG
6727ATOM 1392 C8 LIG 1 56.434 45.079 56.419 1.00 0.00 LIG
6728ATOM 1393 C9 LIG 1 55.548 44.570 61.385 1.00 0.00 LIG
6729ATOM 1394 C10 LIG 1 54.873 44.166 62.648 1.00 0.00 LIG
6730ATOM 1395 C11 LIG 1 53.743 43.318 62.622 1.00 0.00 LIG
6731ATOM 1396 C12 LIG 1 55.262 44.691 63.901 1.00 0.00 LIG
6732ATOM 1397 C13 LIG 1 53.020 43.028 63.781 1.00 0.00 LIG
6733ATOM 1398 C14 LIG 1 54.545 44.409 65.066 1.00 0.00 LIG
6734ATOM 1399 C15 LIG 1 53.428 43.583 64.989 1.00 0.00 LIG
6735ATOM 1400 O1 LIG 1 54.770 44.408 60.222 1.00 0.00 LIG
6736ATOM 1401 O2 LIG 1 54.356 44.377 55.470 1.00 0.00 LIG
6737ATOM 1402 O3 LIG 1 58.504 45.781 57.329 1.00 0.00 LIG
6738ATOM 1403 O4 LIG 1 58.587 45.880 60.056 1.00 0.00 LIG
6739ATOM 1404 O5 LIG 1 52.713 43.303 66.131 1.00 0.00 LIG
6740ATOM 1405 H1 LIG 1 57.409 45.171 62.270 1.00 0.00 LIG
6741ATOM 1406 H2 LIG 1 53.568 44.031 57.947 1.00 0.00 LIG
6742ATOM 1407 H3 LIG 1 56.841 45.239 55.428 1.00 0.00 LIG
6743ATOM 1408 H4 LIG 1 54.923 44.588 54.709 1.00 0.00 LIG
6744ATOM 1409 H5 LIG 1 58.895 45.891 58.218 1.00 0.00 LIG
6745ATOM 1410 H6 LIG 1 53.409 42.877 61.689 1.00 0.00 LIG
6746ATOM 1411 H7 LIG 1 56.127 45.336 63.984 1.00 0.00 LIG
6747ATOM 1412 H8 LIG 1 52.151 42.380 63.736 1.00 0.00 LIG
6748ATOM 1413 H9 LIG 1 54.860 44.833 66.013 1.00 0.00 LIG
6749ATOM 1414 H10 LIG 1 53.168 43.780 66.845 1.00 0.00 LIG
6750TER
6751REMARK Energy: 21.5999
6752REMARK SimpleFitness: 21.5999
6753REMARK FullFitness: -307.0805
6754REMARK InterFull: -21.8511
6755REMARK IntraFull: 15.3676
6756REMARK solvFull: -401.256
6757REMARK surfFull: 100.659
6758REMARK extraFull: 0.0
6759REMARK deltaGcompsolvpol: -401.256
6760REMARK deltaGcompsolvnonpol: 100.659
6761REMARK deltaGprotsolvpol: -399.086
6762REMARK deltaGprotsolvnonpol: 100.807
6763REMARK deltaGligsolvpol: -10.9887
6764REMARK deltaGligsolvnonpol: 6.19706
6765REMARK deltaGvdw: -21.8511
6766REMARK deltaGelec: 0.0
6767REMARK deltaG: -6.1176534
6768REMARK Cluster: 19
6769REMARK ClusterRank: 1
6770ATOM 1385 C1 LIG 1 57.464 45.398 60.085 1.00 0.00 LIG
6771ATOM 1386 C2 LIG 1 56.813 45.044 61.375 1.00 0.00 LIG
6772ATOM 1387 C3 LIG 1 55.364 44.654 58.976 1.00 0.00 LIG
6773ATOM 1388 C4 LIG 1 56.689 45.130 58.841 1.00 0.00 LIG
6774ATOM 1389 C5 LIG 1 54.584 44.397 57.846 1.00 0.00 LIG
6775ATOM 1390 C6 LIG 1 57.215 45.335 57.548 1.00 0.00 LIG
6776ATOM 1391 C7 LIG 1 55.130 44.614 56.582 1.00 0.00 LIG
6777ATOM 1392 C8 LIG 1 56.434 45.079 56.419 1.00 0.00 LIG
6778ATOM 1393 C9 LIG 1 55.548 44.570 61.385 1.00 0.00 LIG
6779ATOM 1394 C10 LIG 1 54.873 44.166 62.648 1.00 0.00 LIG
6780ATOM 1395 C11 LIG 1 53.743 43.318 62.622 1.00 0.00 LIG
6781ATOM 1396 C12 LIG 1 55.262 44.691 63.901 1.00 0.00 LIG
6782ATOM 1397 C13 LIG 1 53.020 43.028 63.781 1.00 0.00 LIG
6783ATOM 1398 C14 LIG 1 54.545 44.409 65.066 1.00 0.00 LIG
6784ATOM 1399 C15 LIG 1 53.428 43.583 64.989 1.00 0.00 LIG
6785ATOM 1400 O1 LIG 1 54.770 44.408 60.222 1.00 0.00 LIG
6786ATOM 1401 O2 LIG 1 54.356 44.377 55.470 1.00 0.00 LIG
6787ATOM 1402 O3 LIG 1 58.504 45.781 57.329 1.00 0.00 LIG
6788ATOM 1403 O4 LIG 1 58.587 45.880 60.056 1.00 0.00 LIG
6789ATOM 1404 O5 LIG 1 52.713 43.303 66.131 1.00 0.00 LIG
6790ATOM 1405 H1 LIG 1 57.409 45.171 62.270 1.00 0.00 LIG
6791ATOM 1406 H2 LIG 1 53.568 44.031 57.947 1.00 0.00 LIG
6792ATOM 1407 H3 LIG 1 56.841 45.239 55.428 1.00 0.00 LIG
6793ATOM 1408 H4 LIG 1 54.923 44.588 54.709 1.00 0.00 LIG
6794ATOM 1409 H5 LIG 1 58.895 45.891 58.218 1.00 0.00 LIG
6795ATOM 1410 H6 LIG 1 53.409 42.877 61.689 1.00 0.00 LIG
6796ATOM 1411 H7 LIG 1 56.127 45.336 63.984 1.00 0.00 LIG
6797ATOM 1412 H8 LIG 1 52.151 42.380 63.736 1.00 0.00 LIG
6798ATOM 1413 H9 LIG 1 54.860 44.833 66.013 1.00 0.00 LIG
6799ATOM 1414 H10 LIG 1 53.168 43.780 66.845 1.00 0.00 LIG
6800TER
6801REMARK Energy: 21.5999
6802REMARK SimpleFitness: 21.5999
6803REMARK FullFitness: -307.0805
6804REMARK InterFull: -21.8511
6805REMARK IntraFull: 15.3676
6806REMARK solvFull: -401.256
6807REMARK surfFull: 100.659
6808REMARK extraFull: 0.0
6809REMARK deltaGcompsolvpol: -401.256
6810REMARK deltaGcompsolvnonpol: 100.659
6811REMARK deltaGprotsolvpol: -399.086
6812REMARK deltaGprotsolvnonpol: 100.807
6813REMARK deltaGligsolvpol: -10.9887
6814REMARK deltaGligsolvnonpol: 6.19706
6815REMARK deltaGvdw: -21.8511
6816REMARK deltaGelec: 0.0
6817REMARK deltaG: -6.1176534
6818REMARK Cluster: 19
6819REMARK ClusterRank: 2
6820ATOM 1385 C1 LIG 1 57.464 45.398 60.085 1.00 0.00 LIG
6821ATOM 1386 C2 LIG 1 56.813 45.044 61.375 1.00 0.00 LIG
6822ATOM 1387 C3 LIG 1 55.364 44.654 58.976 1.00 0.00 LIG
6823ATOM 1388 C4 LIG 1 56.689 45.130 58.841 1.00 0.00 LIG
6824ATOM 1389 C5 LIG 1 54.584 44.397 57.846 1.00 0.00 LIG
6825ATOM 1390 C6 LIG 1 57.215 45.335 57.548 1.00 0.00 LIG
6826ATOM 1391 C7 LIG 1 55.130 44.614 56.582 1.00 0.00 LIG
6827ATOM 1392 C8 LIG 1 56.434 45.079 56.419 1.00 0.00 LIG
6828ATOM 1393 C9 LIG 1 55.548 44.570 61.385 1.00 0.00 LIG
6829ATOM 1394 C10 LIG 1 54.873 44.166 62.648 1.00 0.00 LIG
6830ATOM 1395 C11 LIG 1 53.743 43.318 62.622 1.00 0.00 LIG
6831ATOM 1396 C12 LIG 1 55.262 44.691 63.901 1.00 0.00 LIG
6832ATOM 1397 C13 LIG 1 53.020 43.028 63.781 1.00 0.00 LIG
6833ATOM 1398 C14 LIG 1 54.545 44.409 65.066 1.00 0.00 LIG
6834ATOM 1399 C15 LIG 1 53.428 43.583 64.989 1.00 0.00 LIG
6835ATOM 1400 O1 LIG 1 54.770 44.408 60.222 1.00 0.00 LIG
6836ATOM 1401 O2 LIG 1 54.356 44.377 55.470 1.00 0.00 LIG
6837ATOM 1402 O3 LIG 1 58.504 45.781 57.329 1.00 0.00 LIG
6838ATOM 1403 O4 LIG 1 58.587 45.880 60.056 1.00 0.00 LIG
6839ATOM 1404 O5 LIG 1 52.713 43.303 66.131 1.00 0.00 LIG
6840ATOM 1405 H1 LIG 1 57.409 45.171 62.270 1.00 0.00 LIG
6841ATOM 1406 H2 LIG 1 53.568 44.031 57.947 1.00 0.00 LIG
6842ATOM 1407 H3 LIG 1 56.841 45.239 55.428 1.00 0.00 LIG
6843ATOM 1408 H4 LIG 1 54.923 44.588 54.709 1.00 0.00 LIG
6844ATOM 1409 H5 LIG 1 58.895 45.891 58.218 1.00 0.00 LIG
6845ATOM 1410 H6 LIG 1 53.409 42.877 61.689 1.00 0.00 LIG
6846ATOM 1411 H7 LIG 1 56.127 45.336 63.984 1.00 0.00 LIG
6847ATOM 1412 H8 LIG 1 52.151 42.380 63.736 1.00 0.00 LIG
6848ATOM 1413 H9 LIG 1 54.860 44.833 66.013 1.00 0.00 LIG
6849ATOM 1414 H10 LIG 1 53.168 43.780 66.845 1.00 0.00 LIG
6850TER
6851REMARK Energy: 21.6015
6852REMARK SimpleFitness: 21.6015
6853REMARK FullFitness: -307.07
6854REMARK InterFull: -21.857
6855REMARK IntraFull: 15.362
6856REMARK solvFull: -401.237
6857REMARK surfFull: 100.662
6858REMARK extraFull: 0.0
6859REMARK deltaGcompsolvpol: -401.237
6860REMARK deltaGcompsolvnonpol: 100.662
6861REMARK deltaGprotsolvpol: -399.086
6862REMARK deltaGprotsolvnonpol: 100.807
6863REMARK deltaGligsolvpol: -10.989
6864REMARK deltaGligsolvnonpol: 6.19665
6865REMARK deltaGvdw: -21.857
6866REMARK deltaGelec: 0.0
6867REMARK deltaG: -6.1167064
6868REMARK Cluster: 19
6869REMARK ClusterRank: 3
6870ATOM 1385 C1 LIG 1 57.467 45.396 60.092 1.00 0.00 LIG
6871ATOM 1386 C2 LIG 1 56.815 45.040 61.380 1.00 0.00 LIG
6872ATOM 1387 C3 LIG 1 55.368 44.658 58.978 1.00 0.00 LIG
6873ATOM 1388 C4 LIG 1 56.694 45.131 58.846 1.00 0.00 LIG
6874ATOM 1389 C5 LIG 1 54.589 44.404 57.846 1.00 0.00 LIG
6875ATOM 1390 C6 LIG 1 57.223 45.336 57.555 1.00 0.00 LIG
6876ATOM 1391 C7 LIG 1 55.139 44.621 56.584 1.00 0.00 LIG
6877ATOM 1392 C8 LIG 1 56.444 45.084 56.423 1.00 0.00 LIG
6878ATOM 1393 C9 LIG 1 55.548 44.569 61.387 1.00 0.00 LIG
6879ATOM 1394 C10 LIG 1 54.872 44.164 62.649 1.00 0.00 LIG
6880ATOM 1395 C11 LIG 1 53.740 43.318 62.621 1.00 0.00 LIG
6881ATOM 1396 C12 LIG 1 55.263 44.683 63.904 1.00 0.00 LIG
6882ATOM 1397 C13 LIG 1 53.020 43.023 63.780 1.00 0.00 LIG
6883ATOM 1398 C14 LIG 1 54.549 44.396 65.069 1.00 0.00 LIG
6884ATOM 1399 C15 LIG 1 53.432 43.570 64.991 1.00 0.00 LIG
6885ATOM 1400 O1 LIG 1 54.771 44.411 60.223 1.00 0.00 LIG
6886ATOM 1401 O2 LIG 1 54.367 44.386 55.469 1.00 0.00 LIG
6887ATOM 1402 O3 LIG 1 58.514 45.779 57.338 1.00 0.00 LIG
6888ATOM 1403 O4 LIG 1 58.590 45.878 60.066 1.00 0.00 LIG
6889ATOM 1404 O5 LIG 1 52.719 43.286 66.133 1.00 0.00 LIG
6890ATOM 1405 H1 LIG 1 57.410 45.164 62.276 1.00 0.00 LIG
6891ATOM 1406 H2 LIG 1 53.572 44.040 57.944 1.00 0.00 LIG
6892ATOM 1407 H3 LIG 1 56.854 45.244 55.434 1.00 0.00 LIG
6893ATOM 1408 H4 LIG 1 54.936 44.596 54.709 1.00 0.00 LIG
6894ATOM 1409 H5 LIG 1 58.903 45.885 58.228 1.00 0.00 LIG
6895ATOM 1410 H6 LIG 1 53.403 42.881 61.687 1.00 0.00 LIG
6896ATOM 1411 H7 LIG 1 56.129 45.328 63.989 1.00 0.00 LIG
6897ATOM 1412 H8 LIG 1 52.151 42.376 63.735 1.00 0.00 LIG
6898ATOM 1413 H9 LIG 1 54.866 44.815 66.018 1.00 0.00 LIG
6899ATOM 1414 H10 LIG 1 53.177 43.760 66.848 1.00 0.00 LIG
6900TER
6901REMARK Energy: 21.6015
6902REMARK SimpleFitness: 21.6015
6903REMARK FullFitness: -307.07
6904REMARK InterFull: -21.857
6905REMARK IntraFull: 15.362
6906REMARK solvFull: -401.237
6907REMARK surfFull: 100.662
6908REMARK extraFull: 0.0
6909REMARK deltaGcompsolvpol: -401.237
6910REMARK deltaGcompsolvnonpol: 100.662
6911REMARK deltaGprotsolvpol: -399.086
6912REMARK deltaGprotsolvnonpol: 100.807
6913REMARK deltaGligsolvpol: -10.989
6914REMARK deltaGligsolvnonpol: 6.19665
6915REMARK deltaGvdw: -21.857
6916REMARK deltaGelec: 0.0
6917REMARK deltaG: -6.1167064
6918REMARK Cluster: 19
6919REMARK ClusterRank: 4
6920ATOM 1385 C1 LIG 1 57.467 45.396 60.092 1.00 0.00 LIG
6921ATOM 1386 C2 LIG 1 56.815 45.040 61.380 1.00 0.00 LIG
6922ATOM 1387 C3 LIG 1 55.368 44.658 58.978 1.00 0.00 LIG
6923ATOM 1388 C4 LIG 1 56.694 45.131 58.846 1.00 0.00 LIG
6924ATOM 1389 C5 LIG 1 54.589 44.404 57.846 1.00 0.00 LIG
6925ATOM 1390 C6 LIG 1 57.223 45.336 57.555 1.00 0.00 LIG
6926ATOM 1391 C7 LIG 1 55.139 44.621 56.584 1.00 0.00 LIG
6927ATOM 1392 C8 LIG 1 56.444 45.084 56.423 1.00 0.00 LIG
6928ATOM 1393 C9 LIG 1 55.548 44.569 61.387 1.00 0.00 LIG
6929ATOM 1394 C10 LIG 1 54.872 44.164 62.649 1.00 0.00 LIG
6930ATOM 1395 C11 LIG 1 53.740 43.318 62.621 1.00 0.00 LIG
6931ATOM 1396 C12 LIG 1 55.263 44.683 63.904 1.00 0.00 LIG
6932ATOM 1397 C13 LIG 1 53.020 43.023 63.780 1.00 0.00 LIG
6933ATOM 1398 C14 LIG 1 54.549 44.396 65.069 1.00 0.00 LIG
6934ATOM 1399 C15 LIG 1 53.432 43.570 64.991 1.00 0.00 LIG
6935ATOM 1400 O1 LIG 1 54.771 44.411 60.223 1.00 0.00 LIG
6936ATOM 1401 O2 LIG 1 54.367 44.386 55.469 1.00 0.00 LIG
6937ATOM 1402 O3 LIG 1 58.514 45.779 57.338 1.00 0.00 LIG
6938ATOM 1403 O4 LIG 1 58.590 45.878 60.066 1.00 0.00 LIG
6939ATOM 1404 O5 LIG 1 52.719 43.286 66.133 1.00 0.00 LIG
6940ATOM 1405 H1 LIG 1 57.410 45.164 62.276 1.00 0.00 LIG
6941ATOM 1406 H2 LIG 1 53.572 44.040 57.944 1.00 0.00 LIG
6942ATOM 1407 H3 LIG 1 56.854 45.244 55.434 1.00 0.00 LIG
6943ATOM 1408 H4 LIG 1 54.936 44.596 54.709 1.00 0.00 LIG
6944ATOM 1409 H5 LIG 1 58.903 45.885 58.228 1.00 0.00 LIG
6945ATOM 1410 H6 LIG 1 53.403 42.881 61.687 1.00 0.00 LIG
6946ATOM 1411 H7 LIG 1 56.129 45.328 63.989 1.00 0.00 LIG
6947ATOM 1412 H8 LIG 1 52.151 42.376 63.735 1.00 0.00 LIG
6948ATOM 1413 H9 LIG 1 54.866 44.815 66.018 1.00 0.00 LIG
6949ATOM 1414 H10 LIG 1 53.177 43.760 66.848 1.00 0.00 LIG
6950TER
6951REMARK Energy: 21.6015
6952REMARK SimpleFitness: 21.6015
6953REMARK FullFitness: -307.07
6954REMARK InterFull: -21.857
6955REMARK IntraFull: 15.362
6956REMARK solvFull: -401.237
6957REMARK surfFull: 100.662
6958REMARK extraFull: 0.0
6959REMARK deltaGcompsolvpol: -401.237
6960REMARK deltaGcompsolvnonpol: 100.662
6961REMARK deltaGprotsolvpol: -399.086
6962REMARK deltaGprotsolvnonpol: 100.807
6963REMARK deltaGligsolvpol: -10.989
6964REMARK deltaGligsolvnonpol: 6.19665
6965REMARK deltaGvdw: -21.857
6966REMARK deltaGelec: 0.0
6967REMARK deltaG: -6.1167064
6968REMARK Cluster: 19
6969REMARK ClusterRank: 5
6970ATOM 1385 C1 LIG 1 57.467 45.396 60.092 1.00 0.00 LIG
6971ATOM 1386 C2 LIG 1 56.815 45.040 61.380 1.00 0.00 LIG
6972ATOM 1387 C3 LIG 1 55.368 44.658 58.978 1.00 0.00 LIG
6973ATOM 1388 C4 LIG 1 56.694 45.131 58.846 1.00 0.00 LIG
6974ATOM 1389 C5 LIG 1 54.589 44.404 57.846 1.00 0.00 LIG
6975ATOM 1390 C6 LIG 1 57.223 45.336 57.555 1.00 0.00 LIG
6976ATOM 1391 C7 LIG 1 55.139 44.621 56.584 1.00 0.00 LIG
6977ATOM 1392 C8 LIG 1 56.444 45.084 56.423 1.00 0.00 LIG
6978ATOM 1393 C9 LIG 1 55.548 44.569 61.387 1.00 0.00 LIG
6979ATOM 1394 C10 LIG 1 54.872 44.164 62.649 1.00 0.00 LIG
6980ATOM 1395 C11 LIG 1 53.740 43.318 62.621 1.00 0.00 LIG
6981ATOM 1396 C12 LIG 1 55.263 44.683 63.904 1.00 0.00 LIG
6982ATOM 1397 C13 LIG 1 53.020 43.023 63.780 1.00 0.00 LIG
6983ATOM 1398 C14 LIG 1 54.549 44.396 65.069 1.00 0.00 LIG
6984ATOM 1399 C15 LIG 1 53.432 43.570 64.991 1.00 0.00 LIG
6985ATOM 1400 O1 LIG 1 54.771 44.411 60.223 1.00 0.00 LIG
6986ATOM 1401 O2 LIG 1 54.367 44.386 55.469 1.00 0.00 LIG
6987ATOM 1402 O3 LIG 1 58.514 45.779 57.338 1.00 0.00 LIG
6988ATOM 1403 O4 LIG 1 58.590 45.878 60.066 1.00 0.00 LIG
6989ATOM 1404 O5 LIG 1 52.719 43.286 66.133 1.00 0.00 LIG
6990ATOM 1405 H1 LIG 1 57.410 45.164 62.276 1.00 0.00 LIG
6991ATOM 1406 H2 LIG 1 53.572 44.040 57.944 1.00 0.00 LIG
6992ATOM 1407 H3 LIG 1 56.854 45.244 55.434 1.00 0.00 LIG
6993ATOM 1408 H4 LIG 1 54.936 44.596 54.709 1.00 0.00 LIG
6994ATOM 1409 H5 LIG 1 58.903 45.885 58.228 1.00 0.00 LIG
6995ATOM 1410 H6 LIG 1 53.403 42.881 61.687 1.00 0.00 LIG
6996ATOM 1411 H7 LIG 1 56.129 45.328 63.989 1.00 0.00 LIG
6997ATOM 1412 H8 LIG 1 52.151 42.376 63.735 1.00 0.00 LIG
6998ATOM 1413 H9 LIG 1 54.866 44.815 66.018 1.00 0.00 LIG
6999ATOM 1414 H10 LIG 1 53.177 43.760 66.848 1.00 0.00 LIG
7000TER
7001REMARK Energy: 21.6203
7002REMARK SimpleFitness: 21.6203
7003REMARK FullFitness: -307.0671
7004REMARK InterFull: -21.8084
7005REMARK IntraFull: 15.3813
7006REMARK solvFull: -401.294
7007REMARK surfFull: 100.654
7008REMARK extraFull: 0.0
7009REMARK deltaGcompsolvpol: -401.294
7010REMARK deltaGcompsolvnonpol: 100.654
7011REMARK deltaGprotsolvpol: -399.086
7012REMARK deltaGprotsolvnonpol: 100.807
7013REMARK deltaGligsolvpol: -10.9912
7014REMARK deltaGligsolvnonpol: 6.19603
7015REMARK deltaGvdw: -21.8084
7016REMARK deltaGelec: 0.0
7017REMARK deltaG: -6.1161613
7018REMARK Cluster: 19
7019REMARK ClusterRank: 6
7020ATOM 1385 C1 LIG 1 57.493 45.398 60.065 1.00 0.00 LIG
7021ATOM 1386 C2 LIG 1 56.853 45.043 61.359 1.00 0.00 LIG
7022ATOM 1387 C3 LIG 1 55.380 44.665 58.973 1.00 0.00 LIG
7023ATOM 1388 C4 LIG 1 56.705 45.136 58.827 1.00 0.00 LIG
7024ATOM 1389 C5 LIG 1 54.591 44.407 57.849 1.00 0.00 LIG
7025ATOM 1390 C6 LIG 1 57.223 45.338 57.530 1.00 0.00 LIG
7026ATOM 1391 C7 LIG 1 55.129 44.620 56.581 1.00 0.00 LIG
7027ATOM 1392 C8 LIG 1 56.433 45.082 56.407 1.00 0.00 LIG
7028ATOM 1393 C9 LIG 1 55.583 44.581 61.379 1.00 0.00 LIG
7029ATOM 1394 C10 LIG 1 54.916 44.183 62.649 1.00 0.00 LIG
7030ATOM 1395 C11 LIG 1 53.776 43.348 62.633 1.00 0.00 LIG
7031ATOM 1396 C12 LIG 1 55.327 44.697 63.899 1.00 0.00 LIG
7032ATOM 1397 C13 LIG 1 53.065 43.060 63.800 1.00 0.00 LIG
7033ATOM 1398 C14 LIG 1 54.623 44.417 65.072 1.00 0.00 LIG
7034ATOM 1399 C15 LIG 1 53.497 43.602 65.006 1.00 0.00 LIG
7035ATOM 1400 O1 LIG 1 54.794 44.424 60.223 1.00 0.00 LIG
7036ATOM 1401 O2 LIG 1 54.346 44.382 55.475 1.00 0.00 LIG
7037ATOM 1402 O3 LIG 1 58.511 45.780 57.300 1.00 0.00 LIG
7038ATOM 1403 O4 LIG 1 58.616 45.878 60.028 1.00 0.00 LIG
7039ATOM 1404 O5 LIG 1 52.794 43.325 66.156 1.00 0.00 LIG
7040ATOM 1405 H1 LIG 1 57.457 45.165 62.249 1.00 0.00 LIG
7041ATOM 1406 H2 LIG 1 53.575 44.043 57.958 1.00 0.00 LIG
7042ATOM 1407 H3 LIG 1 56.833 45.238 55.413 1.00 0.00 LIG
7043ATOM 1408 H4 LIG 1 54.908 44.590 54.709 1.00 0.00 LIG
7044ATOM 1409 H5 LIG 1 58.910 45.886 58.186 1.00 0.00 LIG
7045ATOM 1410 H6 LIG 1 53.424 42.915 61.703 1.00 0.00 LIG
7046ATOM 1411 H7 LIG 1 56.200 45.333 63.975 1.00 0.00 LIG
7047ATOM 1412 H8 LIG 1 52.189 42.423 63.764 1.00 0.00 LIG
7048ATOM 1413 H9 LIG 1 54.956 44.832 66.017 1.00 0.00 LIG
7049ATOM 1414 H10 LIG 1 53.268 43.790 66.867 1.00 0.00 LIG
7050TER
7051REMARK Energy: 21.6203
7052REMARK SimpleFitness: 21.6203
7053REMARK FullFitness: -307.0671
7054REMARK InterFull: -21.8084
7055REMARK IntraFull: 15.3813
7056REMARK solvFull: -401.294
7057REMARK surfFull: 100.654
7058REMARK extraFull: 0.0
7059REMARK deltaGcompsolvpol: -401.294
7060REMARK deltaGcompsolvnonpol: 100.654
7061REMARK deltaGprotsolvpol: -399.086
7062REMARK deltaGprotsolvnonpol: 100.807
7063REMARK deltaGligsolvpol: -10.9912
7064REMARK deltaGligsolvnonpol: 6.19603
7065REMARK deltaGvdw: -21.8084
7066REMARK deltaGelec: 0.0
7067REMARK deltaG: -6.1161613
7068REMARK Cluster: 19
7069REMARK ClusterRank: 7
7070ATOM 1385 C1 LIG 1 57.493 45.398 60.065 1.00 0.00 LIG
7071ATOM 1386 C2 LIG 1 56.853 45.043 61.359 1.00 0.00 LIG
7072ATOM 1387 C3 LIG 1 55.380 44.665 58.973 1.00 0.00 LIG
7073ATOM 1388 C4 LIG 1 56.705 45.136 58.827 1.00 0.00 LIG
7074ATOM 1389 C5 LIG 1 54.591 44.407 57.849 1.00 0.00 LIG
7075ATOM 1390 C6 LIG 1 57.223 45.338 57.530 1.00 0.00 LIG
7076ATOM 1391 C7 LIG 1 55.129 44.620 56.581 1.00 0.00 LIG
7077ATOM 1392 C8 LIG 1 56.433 45.082 56.407 1.00 0.00 LIG
7078ATOM 1393 C9 LIG 1 55.583 44.581 61.379 1.00 0.00 LIG
7079ATOM 1394 C10 LIG 1 54.916 44.183 62.649 1.00 0.00 LIG
7080ATOM 1395 C11 LIG 1 53.776 43.348 62.633 1.00 0.00 LIG
7081ATOM 1396 C12 LIG 1 55.327 44.697 63.899 1.00 0.00 LIG
7082ATOM 1397 C13 LIG 1 53.065 43.060 63.800 1.00 0.00 LIG
7083ATOM 1398 C14 LIG 1 54.623 44.417 65.072 1.00 0.00 LIG
7084ATOM 1399 C15 LIG 1 53.497 43.602 65.006 1.00 0.00 LIG
7085ATOM 1400 O1 LIG 1 54.794 44.424 60.223 1.00 0.00 LIG
7086ATOM 1401 O2 LIG 1 54.346 44.382 55.475 1.00 0.00 LIG
7087ATOM 1402 O3 LIG 1 58.511 45.780 57.300 1.00 0.00 LIG
7088ATOM 1403 O4 LIG 1 58.616 45.878 60.028 1.00 0.00 LIG
7089ATOM 1404 O5 LIG 1 52.794 43.325 66.156 1.00 0.00 LIG
7090ATOM 1405 H1 LIG 1 57.457 45.165 62.249 1.00 0.00 LIG
7091ATOM 1406 H2 LIG 1 53.575 44.043 57.958 1.00 0.00 LIG
7092ATOM 1407 H3 LIG 1 56.833 45.238 55.413 1.00 0.00 LIG
7093ATOM 1408 H4 LIG 1 54.908 44.590 54.709 1.00 0.00 LIG
7094ATOM 1409 H5 LIG 1 58.910 45.886 58.186 1.00 0.00 LIG
7095ATOM 1410 H6 LIG 1 53.424 42.915 61.703 1.00 0.00 LIG
7096ATOM 1411 H7 LIG 1 56.200 45.333 63.975 1.00 0.00 LIG
7097ATOM 1412 H8 LIG 1 52.189 42.423 63.764 1.00 0.00 LIG
7098ATOM 1413 H9 LIG 1 54.956 44.832 66.017 1.00 0.00 LIG
7099ATOM 1414 H10 LIG 1 53.268 43.790 66.867 1.00 0.00 LIG
7100TER
7101REMARK Energy: 19.393
7102REMARK SimpleFitness: 19.393
7103REMARK FullFitness: -307.0791
7104REMARK InterFull: -26.271
7105REMARK IntraFull: 14.9253
7106REMARK solvFull: -395.613
7107REMARK surfFull: 99.8796
7108REMARK extraFull: 0.0
7109REMARK deltaGcompsolvpol: -395.613
7110REMARK deltaGcompsolvnonpol: 99.8796
7111REMARK deltaGprotsolvpol: -399.086
7112REMARK deltaGprotsolvnonpol: 100.807
7113REMARK deltaGligsolvpol: -10.8088
7114REMARK deltaGligsolvnonpol: 6.30683
7115REMARK deltaGvdw: -26.271
7116REMARK deltaGelec: 0.0
7117REMARK deltaG: -6.285549
7118REMARK Cluster: 20
7119REMARK ClusterRank: 0
7120ATOM 1385 C1 LIG 1 59.295 49.250 45.946 1.00 0.00 LIG
7121ATOM 1386 C2 LIG 1 58.951 50.266 46.977 1.00 0.00 LIG
7122ATOM 1387 C3 LIG 1 61.531 50.343 45.808 1.00 0.00 LIG
7123ATOM 1388 C4 LIG 1 60.664 49.318 45.359 1.00 0.00 LIG
7124ATOM 1389 C5 LIG 1 62.847 50.410 45.344 1.00 0.00 LIG
7125ATOM 1390 C6 LIG 1 61.142 48.374 44.425 1.00 0.00 LIG
7126ATOM 1391 C7 LIG 1 63.293 49.454 44.431 1.00 0.00 LIG
7127ATOM 1392 C8 LIG 1 62.457 48.441 43.960 1.00 0.00 LIG
7128ATOM 1393 C9 LIG 1 59.838 51.240 47.265 1.00 0.00 LIG
7129ATOM 1394 C10 LIG 1 59.462 52.342 48.163 1.00 0.00 LIG
7130ATOM 1395 C11 LIG 1 58.939 52.080 49.444 1.00 0.00 LIG
7131ATOM 1396 C12 LIG 1 59.687 53.678 47.779 1.00 0.00 LIG
7132ATOM 1397 C13 LIG 1 58.658 53.127 50.324 1.00 0.00 LIG
7133ATOM 1398 C14 LIG 1 59.408 54.729 48.655 1.00 0.00 LIG
7134ATOM 1399 C15 LIG 1 58.903 54.438 49.921 1.00 0.00 LIG
7135ATOM 1400 O1 LIG 1 61.127 51.335 46.717 1.00 0.00 LIG
7136ATOM 1401 O2 LIG 1 64.593 49.514 43.983 1.00 0.00 LIG
7137ATOM 1402 O3 LIG 1 60.351 47.355 43.931 1.00 0.00 LIG
7138ATOM 1403 O4 LIG 1 58.488 48.394 45.611 1.00 0.00 LIG
7139ATOM 1404 O5 LIG 1 58.661 55.465 50.802 1.00 0.00 LIG
7140ATOM 1405 H1 LIG 1 57.967 50.213 47.424 1.00 0.00 LIG
7141ATOM 1406 H2 LIG 1 63.517 51.190 45.690 1.00 0.00 LIG
7142ATOM 1407 H3 LIG 1 62.821 47.708 43.247 1.00 0.00 LIG
7143ATOM 1408 H4 LIG 1 64.689 48.759 43.378 1.00 0.00 LIG
7144ATOM 1409 H5 LIG 1 59.489 47.476 44.373 1.00 0.00 LIG
7145ATOM 1410 H6 LIG 1 58.768 51.058 49.766 1.00 0.00 LIG
7146ATOM 1411 H7 LIG 1 60.080 53.907 46.794 1.00 0.00 LIG
7147ATOM 1412 H8 LIG 1 58.268 52.919 51.314 1.00 0.00 LIG
7148ATOM 1413 H9 LIG 1 59.592 55.751 48.346 1.00 0.00 LIG
7149ATOM 1414 H10 LIG 1 58.883 56.276 50.312 1.00 0.00 LIG
7150TER
7151REMARK Energy: 20.303
7152REMARK SimpleFitness: 20.303
7153REMARK FullFitness: -306.08728
7154REMARK InterFull: -26.6448
7155REMARK IntraFull: 17.2892
7156REMARK solvFull: -396.254
7157REMARK surfFull: 99.5223
7158REMARK extraFull: 0.0
7159REMARK deltaGcompsolvpol: -396.254
7160REMARK deltaGcompsolvnonpol: 99.5223
7161REMARK deltaGprotsolvpol: -399.086
7162REMARK deltaGprotsolvnonpol: 100.807
7163REMARK deltaGligsolvpol: -11.5446
7164REMARK deltaGligsolvnonpol: 6.40617
7165REMARK deltaGvdw: -26.6448
7166REMARK deltaGelec: 0.0
7167REMARK deltaG: -6.3583064
7168REMARK Cluster: 20
7169REMARK ClusterRank: 1
7170ATOM 1385 C1 LIG 1 60.698 51.139 45.045 1.00 0.00 LIG
7171ATOM 1386 C2 LIG 1 60.009 52.100 45.950 1.00 0.00 LIG
7172ATOM 1387 C3 LIG 1 62.163 50.575 46.980 1.00 0.00 LIG
7173ATOM 1388 C4 LIG 1 61.847 50.373 45.616 1.00 0.00 LIG
7174ATOM 1389 C5 LIG 1 63.290 49.979 47.543 1.00 0.00 LIG
7175ATOM 1390 C6 LIG 1 62.686 49.546 44.837 1.00 0.00 LIG
7176ATOM 1391 C7 LIG 1 64.105 49.177 46.747 1.00 0.00 LIG
7177ATOM 1392 C8 LIG 1 63.819 48.951 45.400 1.00 0.00 LIG
7178ATOM 1393 C9 LIG 1 60.375 52.149 47.246 1.00 0.00 LIG
7179ATOM 1394 C10 LIG 1 59.824 53.173 48.132 1.00 0.00 LIG
7180ATOM 1395 C11 LIG 1 59.044 52.799 49.239 1.00 0.00 LIG
7181ATOM 1396 C12 LIG 1 60.264 54.501 48.010 1.00 0.00 LIG
7182ATOM 1397 C13 LIG 1 58.711 53.741 50.215 1.00 0.00 LIG
7183ATOM 1398 C14 LIG 1 59.953 55.439 48.994 1.00 0.00 LIG
7184ATOM 1399 C15 LIG 1 59.177 55.048 50.083 1.00 0.00 LIG
7185ATOM 1400 O1 LIG 1 61.396 51.386 47.827 1.00 0.00 LIG
7186ATOM 1401 O2 LIG 1 65.208 48.578 47.312 1.00 0.00 LIG
7187ATOM 1402 O3 LIG 1 62.435 49.283 43.505 1.00 0.00 LIG
7188ATOM 1403 O4 LIG 1 60.360 51.018 43.876 1.00 0.00 LIG
7189ATOM 1404 O5 LIG 1 58.889 55.965 51.062 1.00 0.00 LIG
7190ATOM 1405 H1 LIG 1 59.229 52.725 45.536 1.00 0.00 LIG
7191ATOM 1406 H2 LIG 1 63.516 50.142 48.589 1.00 0.00 LIG
7192ATOM 1407 H3 LIG 1 64.464 48.316 44.802 1.00 0.00 LIG
7193ATOM 1408 H4 LIG 1 65.201 48.862 48.246 1.00 0.00 LIG
7194ATOM 1409 H5 LIG 1 61.624 49.787 43.301 1.00 0.00 LIG
7195ATOM 1410 H6 LIG 1 58.707 51.773 49.353 1.00 0.00 LIG
7196ATOM 1411 H7 LIG 1 60.872 54.806 47.164 1.00 0.00 LIG
7197ATOM 1412 H8 LIG 1 58.118 53.451 51.075 1.00 0.00 LIG
7198ATOM 1413 H9 LIG 1 60.324 56.452 48.906 1.00 0.00 LIG
7199ATOM 1414 H10 LIG 1 59.311 56.790 50.769 1.00 0.00 LIG
7200TER
7201REMARK Energy: 21.2511
7202REMARK SimpleFitness: 21.2511
7203REMARK FullFitness: -305.4398
7204REMARK InterFull: -26.2058
7205REMARK IntraFull: 16.6722
7206REMARK solvFull: -395.831
7207REMARK surfFull: 99.9248
7208REMARK extraFull: 0.0
7209REMARK deltaGcompsolvpol: -395.831
7210REMARK deltaGcompsolvnonpol: 99.9248
7211REMARK deltaGprotsolvpol: -399.086
7212REMARK deltaGprotsolvnonpol: 100.807
7213REMARK deltaGligsolvpol: -10.8644
7214REMARK deltaGligsolvnonpol: 6.4131
7215REMARK deltaGvdw: -26.2058
7216REMARK deltaGelec: 0.0
7217REMARK deltaG: -6.295097
7218REMARK Cluster: 20
7219REMARK ClusterRank: 2
7220ATOM 1385 C1 LIG 1 60.737 49.738 45.695 1.00 0.00 LIG
7221ATOM 1386 C2 LIG 1 59.899 50.544 46.625 1.00 0.00 LIG
7222ATOM 1387 C3 LIG 1 62.715 50.531 46.992 1.00 0.00 LIG
7223ATOM 1388 C4 LIG 1 62.214 49.766 45.912 1.00 0.00 LIG
7224ATOM 1389 C5 LIG 1 64.085 50.563 47.260 1.00 0.00 LIG
7225ATOM 1390 C6 LIG 1 63.120 49.036 45.111 1.00 0.00 LIG
7226ATOM 1391 C7 LIG 1 64.952 49.824 46.457 1.00 0.00 LIG
7227ATOM 1392 C8 LIG 1 64.489 49.062 45.384 1.00 0.00 LIG
7228ATOM 1393 C9 LIG 1 60.507 51.259 47.590 1.00 0.00 LIG
7229ATOM 1394 C10 LIG 1 59.743 52.226 48.370 1.00 0.00 LIG
7230ATOM 1395 C11 LIG 1 59.268 51.878 49.643 1.00 0.00 LIG
7231ATOM 1396 C12 LIG 1 59.681 53.563 47.943 1.00 0.00 LIG
7232ATOM 1397 C13 LIG 1 58.768 52.864 50.497 1.00 0.00 LIG
7233ATOM 1398 C14 LIG 1 59.196 54.554 48.798 1.00 0.00 LIG
7234ATOM 1399 C15 LIG 1 58.763 54.192 50.072 1.00 0.00 LIG
7235ATOM 1400 O1 LIG 1 61.888 51.292 47.832 1.00 0.00 LIG
7236ATOM 1401 O2 LIG 1 66.300 49.851 46.732 1.00 0.00 LIG
7237ATOM 1402 O3 LIG 1 62.710 48.273 44.035 1.00 0.00 LIG
7238ATOM 1403 O4 LIG 1 60.232 49.099 44.785 1.00 0.00 LIG
7239ATOM 1404 O5 LIG 1 58.361 55.173 50.945 1.00 0.00 LIG
7240ATOM 1405 H1 LIG 1 58.826 50.542 46.477 1.00 0.00 LIG
7241ATOM 1406 H2 LIG 1 64.471 51.149 48.086 1.00 0.00 LIG
7242ATOM 1407 H3 LIG 1 65.180 48.496 44.768 1.00 0.00 LIG
7243ATOM 1408 H4 LIG 1 66.707 49.254 46.081 1.00 0.00 LIG
7244ATOM 1409 H5 LIG 1 61.737 48.353 44.029 1.00 0.00 LIG
7245ATOM 1410 H6 LIG 1 59.313 50.848 49.983 1.00 0.00 LIG
7246ATOM 1411 H7 LIG 1 60.037 53.844 46.957 1.00 0.00 LIG
7247ATOM 1412 H8 LIG 1 58.428 52.603 51.493 1.00 0.00 LIG
7248ATOM 1413 H9 LIG 1 59.177 55.588 48.472 1.00 0.00 LIG
7249ATOM 1414 H10 LIG 1 58.461 56.005 50.450 1.00 0.00 LIG
7250TER
7251REMARK Energy: 22.7726
7252REMARK SimpleFitness: 22.7726
7253REMARK FullFitness: -305.05347
7254REMARK InterFull: -22.1393
7255REMARK IntraFull: 14.8899
7256REMARK solvFull: -397.37
7257REMARK surfFull: 99.5659
7258REMARK extraFull: 0.0
7259REMARK deltaGcompsolvpol: -397.37
7260REMARK deltaGcompsolvnonpol: 99.5659
7261REMARK deltaGprotsolvpol: -399.086
7262REMARK deltaGprotsolvnonpol: 100.807
7263REMARK deltaGligsolvpol: -10.9188
7264REMARK deltaGligsolvnonpol: 6.28501
7265REMARK deltaGvdw: -22.1393
7266REMARK deltaGelec: 0.0
7267REMARK deltaG: -6.0230975
7268REMARK Cluster: 20
7269REMARK ClusterRank: 3
7270ATOM 1385 C1 LIG 1 60.562 52.390 44.179 1.00 0.00 LIG
7271ATOM 1386 C2 LIG 1 60.000 52.983 45.421 1.00 0.00 LIG
7272ATOM 1387 C3 LIG 1 61.927 50.917 45.659 1.00 0.00 LIG
7273ATOM 1388 C4 LIG 1 61.577 51.308 44.344 1.00 0.00 LIG
7274ATOM 1389 C5 LIG 1 62.915 49.951 45.872 1.00 0.00 LIG
7275ATOM 1390 C6 LIG 1 62.233 50.701 43.251 1.00 0.00 LIG
7276ATOM 1391 C7 LIG 1 63.552 49.380 44.771 1.00 0.00 LIG
7277ATOM 1392 C8 LIG 1 63.223 49.737 43.462 1.00 0.00 LIG
7278ATOM 1393 C9 LIG 1 60.400 52.510 46.620 1.00 0.00 LIG
7279ATOM 1394 C10 LIG 1 59.845 53.066 47.866 1.00 0.00 LIG
7280ATOM 1395 C11 LIG 1 59.439 52.213 48.909 1.00 0.00 LIG
7281ATOM 1396 C12 LIG 1 59.751 54.458 48.056 1.00 0.00 LIG
7282ATOM 1397 C13 LIG 1 58.933 52.737 50.100 1.00 0.00 LIG
7283ATOM 1398 C14 LIG 1 59.239 54.988 49.241 1.00 0.00 LIG
7284ATOM 1399 C15 LIG 1 58.831 54.117 50.245 1.00 0.00 LIG
7285ATOM 1400 O1 LIG 1 61.328 51.471 46.801 1.00 0.00 LIG
7286ATOM 1401 O2 LIG 1 64.542 48.449 44.983 1.00 0.00 LIG
7287ATOM 1402 O3 LIG 1 61.943 51.024 41.940 1.00 0.00 LIG
7288ATOM 1403 O4 LIG 1 60.210 52.786 43.077 1.00 0.00 LIG
7289ATOM 1404 O5 LIG 1 58.341 54.635 51.419 1.00 0.00 LIG
7290ATOM 1405 H1 LIG 1 59.276 53.782 45.313 1.00 0.00 LIG
7291ATOM 1406 H2 LIG 1 63.191 49.655 46.879 1.00 0.00 LIG
7292ATOM 1407 H3 LIG 1 63.729 49.280 42.619 1.00 0.00 LIG
7293ATOM 1408 H4 LIG 1 64.834 48.175 44.097 1.00 0.00 LIG
7294ATOM 1409 H5 LIG 1 61.245 51.706 41.999 1.00 0.00 LIG
7295ATOM 1410 H6 LIG 1 59.515 51.135 48.799 1.00 0.00 LIG
7296ATOM 1411 H7 LIG 1 60.092 55.139 47.286 1.00 0.00 LIG
7297ATOM 1412 H8 LIG 1 58.638 52.077 50.905 1.00 0.00 LIG
7298ATOM 1413 H9 LIG 1 59.176 56.061 49.375 1.00 0.00 LIG
7299ATOM 1414 H10 LIG 1 58.325 55.598 51.282 1.00 0.00 LIG
7300TER
7301REMARK Energy: 21.6634
7302REMARK SimpleFitness: 21.6634
7303REMARK FullFitness: -304.66718
7304REMARK InterFull: -22.002
7305REMARK IntraFull: 15.1648
7306REMARK solvFull: -397.856
7307REMARK surfFull: 100.026
7308REMARK extraFull: 0.0
7309REMARK deltaGcompsolvpol: -397.856
7310REMARK deltaGcompsolvnonpol: 100.026
7311REMARK deltaGprotsolvpol: -399.086
7312REMARK deltaGprotsolvnonpol: 100.807
7313REMARK deltaGligsolvpol: -10.8112
7314REMARK deltaGligsolvnonpol: 6.32304
7315REMARK deltaGvdw: -22.002
7316REMARK deltaGelec: 0.0
7317REMARK deltaG: -6.0065093
7318REMARK Cluster: 20
7319REMARK ClusterRank: 4
7320ATOM 1385 C1 LIG 1 61.370 49.863 45.992 1.00 0.00 LIG
7321ATOM 1386 C2 LIG 1 60.575 50.683 46.946 1.00 0.00 LIG
7322ATOM 1387 C3 LIG 1 63.405 50.750 47.126 1.00 0.00 LIG
7323ATOM 1388 C4 LIG 1 62.857 49.937 46.106 1.00 0.00 LIG
7324ATOM 1389 C5 LIG 1 64.790 50.832 47.297 1.00 0.00 LIG
7325ATOM 1390 C6 LIG 1 63.728 49.215 45.262 1.00 0.00 LIG
7326ATOM 1391 C7 LIG 1 65.623 50.098 46.454 1.00 0.00 LIG
7327ATOM 1392 C8 LIG 1 65.113 49.293 45.436 1.00 0.00 LIG
7328ATOM 1393 C9 LIG 1 61.221 51.472 47.829 1.00 0.00 LIG
7329ATOM 1394 C10 LIG 1 60.479 52.482 48.594 1.00 0.00 LIG
7330ATOM 1395 C11 LIG 1 59.412 52.116 49.435 1.00 0.00 LIG
7331ATOM 1396 C12 LIG 1 60.847 53.838 48.507 1.00 0.00 LIG
7332ATOM 1397 C13 LIG 1 58.734 53.084 50.180 1.00 0.00 LIG
7333ATOM 1398 C14 LIG 1 60.168 54.811 49.243 1.00 0.00 LIG
7334ATOM 1399 C15 LIG 1 59.122 54.418 50.074 1.00 0.00 LIG
7335ATOM 1400 O1 LIG 1 62.615 51.530 47.984 1.00 0.00 LIG
7336ATOM 1401 O2 LIG 1 66.986 50.184 46.627 1.00 0.00 LIG
7337ATOM 1402 O3 LIG 1 63.271 48.428 44.223 1.00 0.00 LIG
7338ATOM 1403 O4 LIG 1 60.821 49.162 45.154 1.00 0.00 LIG
7339ATOM 1404 O5 LIG 1 58.476 55.364 50.831 1.00 0.00 LIG
7340ATOM 1405 H1 LIG 1 59.496 50.661 46.852 1.00 0.00 LIG
7341ATOM 1406 H2 LIG 1 65.212 51.454 48.079 1.00 0.00 LIG
7342ATOM 1407 H3 LIG 1 65.778 48.738 44.783 1.00 0.00 LIG
7343ATOM 1408 H4 LIG 1 67.369 49.612 45.939 1.00 0.00 LIG
7344ATOM 1409 H5 LIG 1 62.297 48.485 44.277 1.00 0.00 LIG
7345ATOM 1410 H6 LIG 1 59.117 51.076 49.526 1.00 0.00 LIG
7346ATOM 1411 H7 LIG 1 61.663 54.144 47.861 1.00 0.00 LIG
7347ATOM 1412 H8 LIG 1 57.924 52.799 50.840 1.00 0.00 LIG
7348ATOM 1413 H9 LIG 1 60.462 55.851 49.168 1.00 0.00 LIG
7349ATOM 1414 H10 LIG 1 58.869 56.213 50.565 1.00 0.00 LIG
7350TER
7351REMARK Energy: 21.8387
7352REMARK SimpleFitness: 21.8387
7353REMARK FullFitness: -304.10516
7354REMARK InterFull: -23.9435
7355REMARK IntraFull: 15.5337
7356REMARK solvFull: -395.658
7357REMARK surfFull: 99.9626
7358REMARK extraFull: 0.0
7359REMARK deltaGcompsolvpol: -395.658
7360REMARK deltaGcompsolvnonpol: 99.9626
7361REMARK deltaGprotsolvpol: -399.086
7362REMARK deltaGprotsolvnonpol: 100.807
7363REMARK deltaGligsolvpol: -10.8385
7364REMARK deltaGligsolvnonpol: 6.34823
7365REMARK deltaGvdw: -23.9435
7366REMARK deltaGelec: 0.0
7367REMARK deltaG: -6.0623674
7368REMARK Cluster: 20
7369REMARK ClusterRank: 5
7370ATOM 1385 C1 LIG 1 62.167 49.975 46.267 1.00 0.00 LIG
7371ATOM 1386 C2 LIG 1 61.144 50.769 47.002 1.00 0.00 LIG
7372ATOM 1387 C3 LIG 1 63.889 51.324 47.466 1.00 0.00 LIG
7373ATOM 1388 C4 LIG 1 63.601 50.272 46.564 1.00 0.00 LIG
7374ATOM 1389 C5 LIG 1 65.211 51.654 47.772 1.00 0.00 LIG
7375ATOM 1390 C6 LIG 1 64.671 49.557 45.983 1.00 0.00 LIG
7376ATOM 1391 C7 LIG 1 66.245 50.923 47.188 1.00 0.00 LIG
7377ATOM 1392 C8 LIG 1 65.994 49.879 46.296 1.00 0.00 LIG
7378ATOM 1393 C9 LIG 1 61.551 51.760 47.819 1.00 0.00 LIG
7379ATOM 1394 C10 LIG 1 60.574 52.638 48.470 1.00 0.00 LIG
7380ATOM 1395 C11 LIG 1 59.681 52.127 49.430 1.00 0.00 LIG
7381ATOM 1396 C12 LIG 1 60.646 54.029 48.269 1.00 0.00 LIG
7382ATOM 1397 C13 LIG 1 58.902 52.994 50.199 1.00 0.00 LIG
7383ATOM 1398 C14 LIG 1 59.866 54.899 49.032 1.00 0.00 LIG
7384ATOM 1399 C15 LIG 1 59.015 54.368 49.999 1.00 0.00 LIG
7385ATOM 1400 O1 LIG 1 62.890 52.088 48.085 1.00 0.00 LIG
7386ATOM 1401 O2 LIG 1 67.546 51.243 47.504 1.00 0.00 LIG
7387ATOM 1402 O3 LIG 1 64.474 48.525 45.087 1.00 0.00 LIG
7388ATOM 1403 O4 LIG 1 61.840 49.110 45.468 1.00 0.00 LIG
7389ATOM 1404 O5 LIG 1 58.300 55.221 50.802 1.00 0.00 LIG
7390ATOM 1405 H1 LIG 1 60.100 50.548 46.814 1.00 0.00 LIG
7391ATOM 1406 H2 LIG 1 65.433 52.458 48.465 1.00 0.00 LIG
7392ATOM 1407 H3 LIG 1 66.812 49.323 45.849 1.00 0.00 LIG
7393ATOM 1408 H4 LIG 1 68.092 50.616 47.000 1.00 0.00 LIG
7394ATOM 1409 H5 LIG 1 63.504 48.446 45.002 1.00 0.00 LIG
7395ATOM 1410 H6 LIG 1 59.616 51.057 49.607 1.00 0.00 LIG
7396ATOM 1411 H7 LIG 1 61.320 54.441 47.526 1.00 0.00 LIG
7397ATOM 1412 H8 LIG 1 58.241 52.606 50.965 1.00 0.00 LIG
7398ATOM 1413 H9 LIG 1 59.941 55.969 48.879 1.00 0.00 LIG
7399ATOM 1414 H10 LIG 1 58.508 56.113 50.474 1.00 0.00 LIG
7400TER
7401REMARK Energy: 20.9779
7402REMARK SimpleFitness: 20.9779
7403REMARK FullFitness: -303.1133
7404REMARK InterFull: -22.8802
7405REMARK IntraFull: 15.4254
7406REMARK solvFull: -395.471
7407REMARK surfFull: 99.8125
7408REMARK extraFull: 0.0
7409REMARK deltaGcompsolvpol: -395.471
7410REMARK deltaGcompsolvnonpol: 99.8125
7411REMARK deltaGprotsolvpol: -399.086
7412REMARK deltaGprotsolvnonpol: 100.807
7413REMARK deltaGligsolvpol: -10.9097
7414REMARK deltaGligsolvnonpol: 6.33773
7415REMARK deltaGvdw: -22.8802
7416REMARK deltaGelec: 0.0
7417REMARK deltaG: -5.9591846
7418REMARK Cluster: 20
7419REMARK ClusterRank: 6
7420ATOM 1385 C1 LIG 1 60.080 49.707 45.886 1.00 0.00 LIG
7421ATOM 1386 C2 LIG 1 59.556 50.624 46.933 1.00 0.00 LIG
7422ATOM 1387 C3 LIG 1 62.365 50.366 46.637 1.00 0.00 LIG
7423ATOM 1388 C4 LIG 1 61.563 49.628 45.733 1.00 0.00 LIG
7424ATOM 1389 C5 LIG 1 63.758 50.254 46.602 1.00 0.00 LIG
7425ATOM 1390 C6 LIG 1 62.191 48.799 44.779 1.00 0.00 LIG
7426ATOM 1391 C7 LIG 1 64.346 49.419 45.653 1.00 0.00 LIG
7427ATOM 1392 C8 LIG 1 63.583 48.699 44.733 1.00 0.00 LIG
7428ATOM 1393 C9 LIG 1 60.427 51.352 47.661 1.00 0.00 LIG
7429ATOM 1394 C10 LIG 1 59.939 52.446 48.506 1.00 0.00 LIG
7430ATOM 1395 C11 LIG 1 60.370 53.765 48.269 1.00 0.00 LIG
7431ATOM 1396 C12 LIG 1 59.052 52.193 49.567 1.00 0.00 LIG
7432ATOM 1397 C13 LIG 1 59.926 54.813 49.078 1.00 0.00 LIG
7433ATOM 1398 C14 LIG 1 58.609 53.237 50.382 1.00 0.00 LIG
7434ATOM 1399 C15 LIG 1 59.053 54.534 50.126 1.00 0.00 LIG
7435ATOM 1400 O1 LIG 1 61.825 51.249 47.584 1.00 0.00 LIG
7436ATOM 1401 O2 LIG 1 65.717 49.307 45.621 1.00 0.00 LIG
7437ATOM 1402 O3 LIG 1 61.477 48.056 43.860 1.00 0.00 LIG
7438ATOM 1403 O4 LIG 1 59.321 49.059 45.179 1.00 0.00 LIG
7439ATOM 1404 O5 LIG 1 58.643 55.559 50.943 1.00 0.00 LIG
7440ATOM 1405 H1 LIG 1 58.482 50.724 47.026 1.00 0.00 LIG
7441ATOM 1406 H2 LIG 1 64.374 50.809 47.301 1.00 0.00 LIG
7442ATOM 1407 H3 LIG 1 64.060 48.056 44.000 1.00 0.00 LIG
7443ATOM 1408 H4 LIG 1 65.907 48.679 44.904 1.00 0.00 LIG
7444ATOM 1409 H5 LIG 1 60.539 48.237 44.068 1.00 0.00 LIG
7445ATOM 1410 H6 LIG 1 61.048 53.982 47.450 1.00 0.00 LIG
7446ATOM 1411 H7 LIG 1 58.718 51.181 49.771 1.00 0.00 LIG
7447ATOM 1412 H8 LIG 1 60.259 55.828 48.889 1.00 0.00 LIG
7448ATOM 1413 H9 LIG 1 57.944 53.031 51.213 1.00 0.00 LIG
7449ATOM 1414 H10 LIG 1 58.012 55.154 51.562 1.00 0.00 LIG
7450TER
7451REMARK Energy: 22.4158
7452REMARK SimpleFitness: 22.4158
7453REMARK FullFitness: -303.09402
7454REMARK InterFull: -21.2666
7455REMARK IntraFull: 15.1326
7456REMARK solvFull: -397.049
7457REMARK surfFull: 100.089
7458REMARK extraFull: 0.0
7459REMARK deltaGcompsolvpol: -397.049
7460REMARK deltaGcompsolvnonpol: 100.089
7461REMARK deltaGprotsolvpol: -399.086
7462REMARK deltaGprotsolvnonpol: 100.807
7463REMARK deltaGligsolvpol: -10.8202
7464REMARK deltaGligsolvnonpol: 6.32178
7465REMARK deltaGvdw: -21.2666
7466REMARK deltaGelec: 0.0
7467REMARK deltaG: -5.8809237
7468REMARK Cluster: 20
7469REMARK ClusterRank: 7
7470ATOM 1385 C1 LIG 1 61.064 49.677 44.655 1.00 0.00 LIG
7471ATOM 1386 C2 LIG 1 60.235 50.464 45.608 1.00 0.00 LIG
7472ATOM 1387 C3 LIG 1 62.888 49.798 46.349 1.00 0.00 LIG
7473ATOM 1388 C4 LIG 1 62.464 49.365 45.070 1.00 0.00 LIG
7474ATOM 1389 C5 LIG 1 64.185 49.528 46.791 1.00 0.00 LIG
7475ATOM 1390 C6 LIG 1 63.374 48.668 44.246 1.00 0.00 LIG
7476ATOM 1391 C7 LIG 1 65.060 48.835 45.956 1.00 0.00 LIG
7477ATOM 1392 C8 LIG 1 64.674 48.404 44.686 1.00 0.00 LIG
7478ATOM 1393 C9 LIG 1 60.761 50.833 46.792 1.00 0.00 LIG
7479ATOM 1394 C10 LIG 1 60.004 51.698 47.712 1.00 0.00 LIG
7480ATOM 1395 C11 LIG 1 59.493 52.936 47.272 1.00 0.00 LIG
7481ATOM 1396 C12 LIG 1 59.912 51.372 49.078 1.00 0.00 LIG
7482ATOM 1397 C13 LIG 1 58.925 53.837 48.177 1.00 0.00 LIG
7483ATOM 1398 C14 LIG 1 59.334 52.265 49.985 1.00 0.00 LIG
7484ATOM 1399 C15 LIG 1 58.859 53.492 49.525 1.00 0.00 LIG
7485ATOM 1400 O1 LIG 1 62.050 50.494 47.235 1.00 0.00 LIG
7486ATOM 1401 O2 LIG 1 66.335 48.567 46.400 1.00 0.00 LIG
7487ATOM 1402 O3 LIG 1 63.032 48.205 42.990 1.00 0.00 LIG
7488ATOM 1403 O4 LIG 1 60.619 49.330 43.570 1.00 0.00 LIG
7489ATOM 1404 O5 LIG 1 58.342 54.395 50.427 1.00 0.00 LIG
7490ATOM 1405 H1 LIG 1 59.237 50.741 45.295 1.00 0.00 LIG
7491ATOM 1406 H2 LIG 1 64.508 49.853 47.773 1.00 0.00 LIG
7492ATOM 1407 H3 LIG 1 65.368 47.858 44.056 1.00 0.00 LIG
7493ATOM 1408 H4 LIG 1 66.766 48.092 45.670 1.00 0.00 LIG
7494ATOM 1409 H5 LIG 1 62.097 48.464 42.875 1.00 0.00 LIG
7495ATOM 1410 H6 LIG 1 59.563 53.218 46.227 1.00 0.00 LIG
7496ATOM 1411 H7 LIG 1 60.298 50.425 49.443 1.00 0.00 LIG
7497ATOM 1412 H8 LIG 1 58.558 54.798 47.831 1.00 0.00 LIG
7498ATOM 1413 H9 LIG 1 59.275 52.005 51.035 1.00 0.00 LIG
7499ATOM 1414 H10 LIG 1 58.397 53.953 51.290 1.00 0.00 LIG
7500TER
7501REMARK Energy: 22.7866
7502REMARK SimpleFitness: 22.7866
7503REMARK FullFitness: -306.90192
7504REMARK InterFull: -19.1573
7505REMARK IntraFull: 15.0304
7506REMARK solvFull: -403.204
7507REMARK surfFull: 100.429
7508REMARK extraFull: 0.0
7509REMARK deltaGcompsolvpol: -403.204
7510REMARK deltaGcompsolvnonpol: 100.429
7511REMARK deltaGprotsolvpol: -399.086
7512REMARK deltaGprotsolvnonpol: 100.807
7513REMARK deltaGligsolvpol: -10.784
7514REMARK deltaGligsolvnonpol: 6.26188
7515REMARK deltaGvdw: -19.1573
7516REMARK deltaGelec: 0.0
7517REMARK deltaG: -6.0224547
7518REMARK Cluster: 21
7519REMARK ClusterRank: 0
7520ATOM 1385 C1 LIG 1 44.239 57.109 59.895 1.00 0.00 LIG
7521ATOM 1386 C2 LIG 1 45.011 58.292 59.432 1.00 0.00 LIG
7522ATOM 1387 C3 LIG 1 42.700 58.717 61.012 1.00 0.00 LIG
7523ATOM 1388 C4 LIG 1 43.046 57.371 60.751 1.00 0.00 LIG
7524ATOM 1389 C5 LIG 1 41.579 59.019 61.791 1.00 0.00 LIG
7525ATOM 1390 C6 LIG 1 42.254 56.337 61.296 1.00 0.00 LIG
7526ATOM 1391 C7 LIG 1 40.818 57.977 62.320 1.00 0.00 LIG
7527ATOM 1392 C8 LIG 1 41.140 56.639 62.084 1.00 0.00 LIG
7528ATOM 1393 C9 LIG 1 44.638 59.527 59.826 1.00 0.00 LIG
7529ATOM 1394 C10 LIG 1 45.531 60.685 59.606 1.00 0.00 LIG
7530ATOM 1395 C11 LIG 1 46.275 60.829 58.416 1.00 0.00 LIG
7531ATOM 1396 C12 LIG 1 45.693 61.658 60.613 1.00 0.00 LIG
7532ATOM 1397 C13 LIG 1 47.170 61.888 58.250 1.00 0.00 LIG
7533ATOM 1398 C14 LIG 1 46.596 62.713 60.462 1.00 0.00 LIG
7534ATOM 1399 C15 LIG 1 47.328 62.812 59.281 1.00 0.00 LIG
7535ATOM 1400 O1 LIG 1 43.467 59.803 60.555 1.00 0.00 LIG
7536ATOM 1401 O2 LIG 1 39.728 58.278 63.104 1.00 0.00 LIG
7537ATOM 1402 O3 LIG 1 42.537 55.000 61.094 1.00 0.00 LIG
7538ATOM 1403 O4 LIG 1 44.597 55.975 59.613 1.00 0.00 LIG
7539ATOM 1404 O5 LIG 1 48.224 63.845 59.126 1.00 0.00 LIG
7540ATOM 1405 H1 LIG 1 45.926 58.099 58.886 1.00 0.00 LIG
7541ATOM 1406 H2 LIG 1 41.317 60.050 62.005 1.00 0.00 LIG
7542ATOM 1407 H3 LIG 1 40.538 55.842 62.506 1.00 0.00 LIG
7543ATOM 1408 H4 LIG 1 39.355 57.419 63.364 1.00 0.00 LIG
7544ATOM 1409 H5 LIG 1 43.326 54.995 60.518 1.00 0.00 LIG
7545ATOM 1410 H6 LIG 1 46.164 60.112 57.609 1.00 0.00 LIG
7546ATOM 1411 H7 LIG 1 45.120 61.595 61.531 1.00 0.00 LIG
7547ATOM 1412 H8 LIG 1 47.738 61.984 57.333 1.00 0.00 LIG
7548ATOM 1413 H9 LIG 1 46.718 63.441 61.256 1.00 0.00 LIG
7549ATOM 1414 H10 LIG 1 48.166 64.360 59.949 1.00 0.00 LIG
7550TER
7551REMARK Energy: 22.9833
7552REMARK SimpleFitness: 22.9833
7553REMARK FullFitness: -306.80902
7554REMARK InterFull: -18.9759
7555REMARK IntraFull: 14.9399
7556REMARK solvFull: -403.301
7557REMARK surfFull: 100.528
7558REMARK extraFull: 0.0
7559REMARK deltaGcompsolvpol: -403.301
7560REMARK deltaGcompsolvnonpol: 100.528
7561REMARK deltaGprotsolvpol: -399.086
7562REMARK deltaGprotsolvnonpol: 100.807
7563REMARK deltaGligsolvpol: -10.7907
7564REMARK deltaGligsolvnonpol: 6.27269
7565REMARK deltaGvdw: -18.9759
7566REMARK deltaGelec: 0.0
7567REMARK deltaG: -6.002477
7568REMARK Cluster: 21
7569REMARK ClusterRank: 1
7570ATOM 1385 C1 LIG 1 44.184 57.083 59.873 1.00 0.00 LIG
7571ATOM 1386 C2 LIG 1 44.988 58.247 59.412 1.00 0.00 LIG
7572ATOM 1387 C3 LIG 1 42.629 58.732 60.906 1.00 0.00 LIG
7573ATOM 1388 C4 LIG 1 42.963 57.376 60.678 1.00 0.00 LIG
7574ATOM 1389 C5 LIG 1 41.476 59.066 61.622 1.00 0.00 LIG
7575ATOM 1390 C6 LIG 1 42.122 56.366 61.192 1.00 0.00 LIG
7576ATOM 1391 C7 LIG 1 40.662 58.045 62.113 1.00 0.00 LIG
7577ATOM 1392 C8 LIG 1 40.970 56.698 61.909 1.00 0.00 LIG
7578ATOM 1393 C9 LIG 1 44.617 59.493 59.773 1.00 0.00 LIG
7579ATOM 1394 C10 LIG 1 45.527 60.637 59.566 1.00 0.00 LIG
7580ATOM 1395 C11 LIG 1 46.249 60.799 58.366 1.00 0.00 LIG
7581ATOM 1396 C12 LIG 1 45.702 61.592 60.586 1.00 0.00 LIG
7582ATOM 1397 C13 LIG 1 47.133 61.868 58.200 1.00 0.00 LIG
7583ATOM 1398 C14 LIG 1 46.595 62.654 60.434 1.00 0.00 LIG
7584ATOM 1399 C15 LIG 1 47.302 62.778 59.241 1.00 0.00 LIG
7585ATOM 1400 O1 LIG 1 43.432 59.797 60.467 1.00 0.00 LIG
7586ATOM 1401 O2 LIG 1 39.529 58.378 62.819 1.00 0.00 LIG
7587ATOM 1402 O3 LIG 1 42.389 55.020 61.021 1.00 0.00 LIG
7588ATOM 1403 O4 LIG 1 44.534 55.939 59.620 1.00 0.00 LIG
7589ATOM 1404 O5 LIG 1 48.182 63.825 59.086 1.00 0.00 LIG
7590ATOM 1405 H1 LIG 1 45.914 58.036 58.892 1.00 0.00 LIG
7591ATOM 1406 H2 LIG 1 41.221 60.105 61.801 1.00 0.00 LIG
7592ATOM 1407 H3 LIG 1 40.328 55.918 62.302 1.00 0.00 LIG
7593ATOM 1408 H4 LIG 1 39.116 57.530 63.058 1.00 0.00 LIG
7594ATOM 1409 H5 LIG 1 43.206 54.992 60.488 1.00 0.00 LIG
7595ATOM 1410 H6 LIG 1 46.125 60.093 57.552 1.00 0.00 LIG
7596ATOM 1411 H7 LIG 1 45.143 61.509 61.511 1.00 0.00 LIG
7597ATOM 1412 H8 LIG 1 47.681 61.984 57.273 1.00 0.00 LIG
7598ATOM 1413 H9 LIG 1 46.724 63.372 61.237 1.00 0.00 LIG
7599ATOM 1414 H10 LIG 1 48.125 64.332 59.914 1.00 0.00 LIG
7600TER
7601REMARK Energy: 24.2441
7602REMARK SimpleFitness: 24.2441
7603REMARK FullFitness: -305.6564
7604REMARK InterFull: -18.3507
7605REMARK IntraFull: 15.0063
7606REMARK solvFull: -403.187
7607REMARK surfFull: 100.875
7608REMARK extraFull: 0.0
7609REMARK deltaGcompsolvpol: -403.187
7610REMARK deltaGcompsolvnonpol: 100.875
7611REMARK deltaGprotsolvpol: -399.086
7612REMARK deltaGprotsolvnonpol: 100.807
7613REMARK deltaGligsolvpol: -10.7998
7614REMARK deltaGligsolvnonpol: 6.26988
7615REMARK deltaGvdw: -18.3507
7616REMARK deltaGelec: 0.0
7617REMARK deltaG: -5.9027085
7618REMARK Cluster: 21
7619REMARK ClusterRank: 2
7620ATOM 1385 C1 LIG 1 43.880 57.933 60.407 1.00 0.00 LIG
7621ATOM 1386 C2 LIG 1 44.827 58.960 59.898 1.00 0.00 LIG
7622ATOM 1387 C3 LIG 1 42.425 59.825 61.128 1.00 0.00 LIG
7623ATOM 1388 C4 LIG 1 42.631 58.426 61.057 1.00 0.00 LIG
7624ATOM 1389 C5 LIG 1 41.279 60.341 61.739 1.00 0.00 LIG
7625ATOM 1390 C6 LIG 1 41.665 57.561 61.615 1.00 0.00 LIG
7626ATOM 1391 C7 LIG 1 40.345 59.460 62.281 1.00 0.00 LIG
7627ATOM 1392 C8 LIG 1 40.521 58.076 62.229 1.00 0.00 LIG
7628ATOM 1393 C9 LIG 1 44.569 60.266 60.119 1.00 0.00 LIG
7629ATOM 1394 C10 LIG 1 45.615 61.285 59.901 1.00 0.00 LIG
7630ATOM 1395 C11 LIG 1 46.448 61.246 58.765 1.00 0.00 LIG
7631ATOM 1396 C12 LIG 1 45.796 62.329 60.830 1.00 0.00 LIG
7632ATOM 1397 C13 LIG 1 47.438 62.211 58.569 1.00 0.00 LIG
7633ATOM 1398 C14 LIG 1 46.785 63.297 60.642 1.00 0.00 LIG
7634ATOM 1399 C15 LIG 1 47.593 63.227 59.509 1.00 0.00 LIG
7635ATOM 1400 O1 LIG 1 43.370 60.755 60.668 1.00 0.00 LIG
7636ATOM 1401 O2 LIG 1 39.228 59.972 62.901 1.00 0.00 LIG
7637ATOM 1402 O3 LIG 1 41.803 56.187 61.596 1.00 0.00 LIG
7638ATOM 1403 O4 LIG 1 44.132 56.741 60.305 1.00 0.00 LIG
7639ATOM 1404 O5 LIG 1 48.568 64.179 59.315 1.00 0.00 LIG
7640ATOM 1405 H1 LIG 1 45.755 58.609 59.463 1.00 0.00 LIG
7641ATOM 1406 H2 LIG 1 41.127 61.413 61.810 1.00 0.00 LIG
7642ATOM 1407 H3 LIG 1 39.785 57.407 62.663 1.00 0.00 LIG
7643ATOM 1408 H4 LIG 1 38.726 59.199 63.210 1.00 0.00 LIG
7644ATOM 1409 H5 LIG 1 42.653 56.025 61.143 1.00 0.00 LIG
7645ATOM 1410 H6 LIG 1 46.331 60.463 58.023 1.00 0.00 LIG
7646ATOM 1411 H7 LIG 1 45.171 62.391 61.715 1.00 0.00 LIG
7647ATOM 1412 H8 LIG 1 48.075 62.164 57.695 1.00 0.00 LIG
7648ATOM 1413 H9 LIG 1 46.913 64.090 61.371 1.00 0.00 LIG
7649ATOM 1414 H10 LIG 1 48.484 64.788 60.069 1.00 0.00 LIG
7650TER
7651REMARK Energy: 25.2479
7652REMARK SimpleFitness: 25.2479
7653REMARK FullFitness: -306.90088
7654REMARK InterFull: -22.529
7655REMARK IntraFull: 14.7298
7656REMARK solvFull: -398.853
7657REMARK surfFull: 99.7513
7658REMARK extraFull: 0.0
7659REMARK deltaGcompsolvpol: -398.853
7660REMARK deltaGcompsolvnonpol: 99.7513
7661REMARK deltaGprotsolvpol: -399.086
7662REMARK deltaGprotsolvnonpol: 100.807
7663REMARK deltaGligsolvpol: -10.8207
7664REMARK deltaGligsolvnonpol: 6.26444
7665REMARK deltaGvdw: -22.529
7666REMARK deltaGelec: 0.0
7667REMARK deltaG: -6.1372423
7668REMARK Cluster: 22
7669REMARK ClusterRank: 0
7670ATOM 1385 C1 LIG 1 61.615 49.946 43.868 1.00 0.00 LIG
7671ATOM 1386 C2 LIG 1 62.726 49.055 44.292 1.00 0.00 LIG
7672ATOM 1387 C3 LIG 1 62.379 51.524 45.641 1.00 0.00 LIG
7673ATOM 1388 C4 LIG 1 61.481 51.249 44.582 1.00 0.00 LIG
7674ATOM 1389 C5 LIG 1 62.279 52.719 46.361 1.00 0.00 LIG
7675ATOM 1390 C6 LIG 1 60.491 52.201 44.256 1.00 0.00 LIG
7676ATOM 1391 C7 LIG 1 61.288 53.639 46.017 1.00 0.00 LIG
7677ATOM 1392 C8 LIG 1 60.393 53.395 44.974 1.00 0.00 LIG
7678ATOM 1393 C9 LIG 1 63.564 49.458 45.270 1.00 0.00 LIG
7679ATOM 1394 C10 LIG 1 64.728 48.633 45.653 1.00 0.00 LIG
7680ATOM 1395 C11 LIG 1 65.521 47.985 44.683 1.00 0.00 LIG
7681ATOM 1396 C12 LIG 1 65.087 48.499 47.007 1.00 0.00 LIG
7682ATOM 1397 C13 LIG 1 66.625 47.215 45.055 1.00 0.00 LIG
7683ATOM 1398 C14 LIG 1 66.192 47.734 47.388 1.00 0.00 LIG
7684ATOM 1399 C15 LIG 1 66.946 47.097 46.405 1.00 0.00 LIG
7685ATOM 1400 O1 LIG 1 63.410 50.645 46.009 1.00 0.00 LIG
7686ATOM 1401 O2 LIG 1 61.205 54.821 46.718 1.00 0.00 LIG
7687ATOM 1402 O3 LIG 1 59.601 52.020 43.215 1.00 0.00 LIG
7688ATOM 1403 O4 LIG 1 60.856 49.622 42.966 1.00 0.00 LIG
7689ATOM 1404 O5 LIG 1 68.032 46.338 46.774 1.00 0.00 LIG
7690ATOM 1405 H1 LIG 1 62.850 48.122 43.756 1.00 0.00 LIG
7691ATOM 1406 H2 LIG 1 62.967 52.933 47.171 1.00 0.00 LIG
7692ATOM 1407 H3 LIG 1 59.630 54.120 44.718 1.00 0.00 LIG
7693ATOM 1408 H4 LIG 1 60.494 55.338 46.285 1.00 0.00 LIG
7694ATOM 1409 H5 LIG 1 59.824 51.144 42.845 1.00 0.00 LIG
7695ATOM 1410 H6 LIG 1 65.283 48.076 43.628 1.00 0.00 LIG
7696ATOM 1411 H7 LIG 1 64.495 48.983 47.777 1.00 0.00 LIG
7697ATOM 1412 H8 LIG 1 67.225 46.717 44.301 1.00 0.00 LIG
7698ATOM 1413 H9 LIG 1 66.454 47.643 48.435 1.00 0.00 LIG
7699ATOM 1414 H10 LIG 1 68.064 46.390 47.744 1.00 0.00 LIG
7700TER
7701REMARK Energy: 25.2552
7702REMARK SimpleFitness: 25.2552
7703REMARK FullFitness: -306.9004
7704REMARK InterFull: -22.5466
7705REMARK IntraFull: 14.7443
7706REMARK solvFull: -398.847
7707REMARK surfFull: 99.7489
7708REMARK extraFull: 0.0
7709REMARK deltaGcompsolvpol: -398.847
7710REMARK deltaGcompsolvnonpol: 99.7489
7711REMARK deltaGprotsolvpol: -399.086
7712REMARK deltaGprotsolvnonpol: 100.807
7713REMARK deltaGligsolvpol: -10.823
7714REMARK deltaGligsolvnonpol: 6.26549
7715REMARK deltaGvdw: -22.5466
7716REMARK deltaGelec: 0.0
7717REMARK deltaG: -6.1387243
7718REMARK Cluster: 22
7719REMARK ClusterRank: 1
7720ATOM 1385 C1 LIG 1 61.598 49.951 43.873 1.00 0.00 LIG
7721ATOM 1386 C2 LIG 1 62.711 49.060 44.296 1.00 0.00 LIG
7722ATOM 1387 C3 LIG 1 62.361 51.526 45.648 1.00 0.00 LIG
7723ATOM 1388 C4 LIG 1 61.464 51.253 44.588 1.00 0.00 LIG
7724ATOM 1389 C5 LIG 1 62.263 52.721 46.368 1.00 0.00 LIG
7725ATOM 1390 C6 LIG 1 60.477 52.207 44.261 1.00 0.00 LIG
7726ATOM 1391 C7 LIG 1 61.272 53.641 46.025 1.00 0.00 LIG
7727ATOM 1392 C8 LIG 1 60.378 53.399 44.981 1.00 0.00 LIG
7728ATOM 1393 C9 LIG 1 63.548 49.462 45.276 1.00 0.00 LIG
7729ATOM 1394 C10 LIG 1 64.713 48.640 45.657 1.00 0.00 LIG
7730ATOM 1395 C11 LIG 1 65.511 48.000 44.685 1.00 0.00 LIG
7731ATOM 1396 C12 LIG 1 65.073 48.506 47.011 1.00 0.00 LIG
7732ATOM 1397 C13 LIG 1 66.620 47.236 45.056 1.00 0.00 LIG
7733ATOM 1398 C14 LIG 1 66.183 47.749 47.390 1.00 0.00 LIG
7734ATOM 1399 C15 LIG 1 66.942 47.119 46.406 1.00 0.00 LIG
7735ATOM 1400 O1 LIG 1 63.391 50.647 46.017 1.00 0.00 LIG
7736ATOM 1401 O2 LIG 1 61.190 54.823 46.728 1.00 0.00 LIG
7737ATOM 1402 O3 LIG 1 59.591 52.029 43.216 1.00 0.00 LIG
7738ATOM 1403 O4 LIG 1 60.840 49.627 42.970 1.00 0.00 LIG
7739ATOM 1404 O5 LIG 1 68.035 46.369 46.774 1.00 0.00 LIG
7740ATOM 1405 H1 LIG 1 62.838 48.129 43.756 1.00 0.00 LIG
7741ATOM 1406 H2 LIG 1 62.951 52.935 47.179 1.00 0.00 LIG
7742ATOM 1407 H3 LIG 1 59.616 54.124 44.724 1.00 0.00 LIG
7743ATOM 1408 H4 LIG 1 60.479 55.340 46.296 1.00 0.00 LIG
7744ATOM 1409 H5 LIG 1 59.816 51.155 42.843 1.00 0.00 LIG
7745ATOM 1410 H6 LIG 1 65.273 48.093 43.631 1.00 0.00 LIG
7746ATOM 1411 H7 LIG 1 64.478 48.985 47.782 1.00 0.00 LIG
7747ATOM 1412 H8 LIG 1 67.222 46.744 44.301 1.00 0.00 LIG
7748ATOM 1413 H9 LIG 1 66.446 47.659 48.438 1.00 0.00 LIG
7749ATOM 1414 H10 LIG 1 68.070 46.427 47.744 1.00 0.00 LIG
7750TER
7751REMARK Energy: 25.2469
7752REMARK SimpleFitness: 25.2469
7753REMARK FullFitness: -306.8974
7754REMARK InterFull: -22.5186
7755REMARK IntraFull: 14.7252
7756REMARK solvFull: -398.852
7757REMARK surfFull: 99.748
7758REMARK extraFull: 0.0
7759REMARK deltaGcompsolvpol: -398.852
7760REMARK deltaGcompsolvnonpol: 99.748
7761REMARK deltaGprotsolvpol: -399.086
7762REMARK deltaGprotsolvnonpol: 100.807
7763REMARK deltaGligsolvpol: -10.8208
7764REMARK deltaGligsolvnonpol: 6.26424
7765REMARK deltaGvdw: -22.5186
7766REMARK deltaGelec: 0.0
7767REMARK deltaG: -6.1364837
7768REMARK Cluster: 22
7769REMARK ClusterRank: 2
7770ATOM 1385 C1 LIG 1 61.615 49.946 43.870 1.00 0.00 LIG
7771ATOM 1386 C2 LIG 1 62.726 49.054 44.293 1.00 0.00 LIG
7772ATOM 1387 C3 LIG 1 62.385 51.526 45.638 1.00 0.00 LIG
7773ATOM 1388 C4 LIG 1 61.485 51.251 44.581 1.00 0.00 LIG
7774ATOM 1389 C5 LIG 1 62.288 52.722 46.355 1.00 0.00 LIG
7775ATOM 1390 C6 LIG 1 60.496 52.204 44.255 1.00 0.00 LIG
7776ATOM 1391 C7 LIG 1 61.298 53.643 46.012 1.00 0.00 LIG
7777ATOM 1392 C8 LIG 1 60.400 53.399 44.971 1.00 0.00 LIG
7778ATOM 1393 C9 LIG 1 63.566 49.457 45.269 1.00 0.00 LIG
7779ATOM 1394 C10 LIG 1 64.728 48.630 45.652 1.00 0.00 LIG
7780ATOM 1395 C11 LIG 1 65.519 47.978 44.682 1.00 0.00 LIG
7781ATOM 1396 C12 LIG 1 65.089 48.499 47.007 1.00 0.00 LIG
7782ATOM 1397 C13 LIG 1 66.622 47.206 45.056 1.00 0.00 LIG
7783ATOM 1398 C14 LIG 1 66.192 47.733 47.388 1.00 0.00 LIG
7784ATOM 1399 C15 LIG 1 66.944 47.092 46.406 1.00 0.00 LIG
7785ATOM 1400 O1 LIG 1 63.416 50.646 46.005 1.00 0.00 LIG
7786ATOM 1401 O2 LIG 1 61.217 54.827 46.711 1.00 0.00 LIG
7787ATOM 1402 O3 LIG 1 59.604 52.022 43.216 1.00 0.00 LIG
7788ATOM 1403 O4 LIG 1 60.854 49.622 42.969 1.00 0.00 LIG
7789ATOM 1404 O5 LIG 1 68.029 46.331 46.775 1.00 0.00 LIG
7790ATOM 1405 H1 LIG 1 62.848 48.120 43.757 1.00 0.00 LIG
7791ATOM 1406 H2 LIG 1 62.978 52.937 47.164 1.00 0.00 LIG
7792ATOM 1407 H3 LIG 1 59.638 54.124 44.715 1.00 0.00 LIG
7793ATOM 1408 H4 LIG 1 60.504 55.342 46.281 1.00 0.00 LIG
7794ATOM 1409 H5 LIG 1 59.824 51.145 42.847 1.00 0.00 LIG
7795ATOM 1410 H6 LIG 1 65.279 48.067 43.628 1.00 0.00 LIG
7796ATOM 1411 H7 LIG 1 64.499 48.986 47.776 1.00 0.00 LIG
7797ATOM 1412 H8 LIG 1 67.219 46.705 44.302 1.00 0.00 LIG
7798ATOM 1413 H9 LIG 1 66.455 47.644 48.435 1.00 0.00 LIG
7799ATOM 1414 H10 LIG 1 68.061 46.385 47.745 1.00 0.00 LIG
7800TER
7801REMARK Energy: 25.2493
7802REMARK SimpleFitness: 25.2493
7803REMARK FullFitness: -306.89542
7804REMARK InterFull: -22.5357
7805REMARK IntraFull: 14.7334
7806REMARK solvFull: -398.845
7807REMARK surfFull: 99.7519
7808REMARK extraFull: 0.0
7809REMARK deltaGcompsolvpol: -398.845
7810REMARK deltaGcompsolvnonpol: 99.7519
7811REMARK deltaGprotsolvpol: -399.086
7812REMARK deltaGprotsolvnonpol: 100.807
7813REMARK deltaGligsolvpol: -10.8198
7814REMARK deltaGligsolvnonpol: 6.26476
7815REMARK deltaGvdw: -22.5357
7816REMARK deltaGelec: 0.0
7817REMARK deltaG: -6.1374154
7818REMARK Cluster: 22
7819REMARK ClusterRank: 3
7820ATOM 1385 C1 LIG 1 61.608 49.947 43.874 1.00 0.00 LIG
7821ATOM 1386 C2 LIG 1 62.720 49.054 44.297 1.00 0.00 LIG
7822ATOM 1387 C3 LIG 1 62.371 51.522 45.649 1.00 0.00 LIG
7823ATOM 1388 C4 LIG 1 61.475 51.249 44.588 1.00 0.00 LIG
7824ATOM 1389 C5 LIG 1 62.272 52.716 46.369 1.00 0.00 LIG
7825ATOM 1390 C6 LIG 1 60.486 52.202 44.262 1.00 0.00 LIG
7826ATOM 1391 C7 LIG 1 61.282 53.637 46.025 1.00 0.00 LIG
7827ATOM 1392 C8 LIG 1 60.387 53.394 44.981 1.00 0.00 LIG
7828ATOM 1393 C9 LIG 1 63.558 49.457 45.276 1.00 0.00 LIG
7829ATOM 1394 C10 LIG 1 64.723 48.633 45.655 1.00 0.00 LIG
7830ATOM 1395 C11 LIG 1 65.517 47.990 44.683 1.00 0.00 LIG
7831ATOM 1396 C12 LIG 1 65.084 48.498 47.009 1.00 0.00 LIG
7832ATOM 1397 C13 LIG 1 66.624 47.222 45.052 1.00 0.00 LIG
7833ATOM 1398 C14 LIG 1 66.192 47.735 47.387 1.00 0.00 LIG
7834ATOM 1399 C15 LIG 1 66.947 47.103 46.402 1.00 0.00 LIG
7835ATOM 1400 O1 LIG 1 63.403 50.643 46.016 1.00 0.00 LIG
7836ATOM 1401 O2 LIG 1 61.199 54.819 46.726 1.00 0.00 LIG
7837ATOM 1402 O3 LIG 1 59.597 52.022 43.220 1.00 0.00 LIG
7838ATOM 1403 O4 LIG 1 60.852 49.624 42.969 1.00 0.00 LIG
7839ATOM 1404 O5 LIG 1 68.037 46.347 46.768 1.00 0.00 LIG
7840ATOM 1405 H1 LIG 1 62.845 48.123 43.759 1.00 0.00 LIG
7841ATOM 1406 H2 LIG 1 62.959 52.930 47.181 1.00 0.00 LIG
7842ATOM 1407 H3 LIG 1 59.625 54.120 44.724 1.00 0.00 LIG
7843ATOM 1408 H4 LIG 1 60.489 55.337 46.293 1.00 0.00 LIG
7844ATOM 1409 H5 LIG 1 59.820 51.145 42.850 1.00 0.00 LIG
7845ATOM 1410 H6 LIG 1 65.277 48.082 43.629 1.00 0.00 LIG
7846ATOM 1411 H7 LIG 1 64.492 48.978 47.780 1.00 0.00 LIG
7847ATOM 1412 H8 LIG 1 67.224 46.728 44.297 1.00 0.00 LIG
7848ATOM 1413 H9 LIG 1 66.456 47.644 48.434 1.00 0.00 LIG
7849ATOM 1414 H10 LIG 1 68.069 46.398 47.738 1.00 0.00 LIG
7850TER
7851REMARK Energy: 25.2545
7852REMARK SimpleFitness: 25.2545
7853REMARK FullFitness: -306.86032
7854REMARK InterFull: -22.5242
7855REMARK IntraFull: 14.7339
7856REMARK solvFull: -398.823
7857REMARK surfFull: 99.753
7858REMARK extraFull: 0.0
7859REMARK deltaGcompsolvpol: -398.823
7860REMARK deltaGcompsolvnonpol: 99.753
7861REMARK deltaGprotsolvpol: -399.086
7862REMARK deltaGprotsolvnonpol: 100.807
7863REMARK deltaGligsolvpol: -10.8206
7864REMARK deltaGligsolvnonpol: 6.26545
7865REMARK deltaGvdw: -22.5242
7866REMARK deltaGelec: 0.0
7867REMARK deltaG: -6.134893
7868REMARK Cluster: 22
7869REMARK ClusterRank: 4
7870ATOM 1385 C1 LIG 1 61.599 49.944 43.877 1.00 0.00 LIG
7871ATOM 1386 C2 LIG 1 62.713 49.053 44.295 1.00 0.00 LIG
7872ATOM 1387 C3 LIG 1 62.363 51.517 45.654 1.00 0.00 LIG
7873ATOM 1388 C4 LIG 1 61.465 51.245 44.595 1.00 0.00 LIG
7874ATOM 1389 C5 LIG 1 62.264 52.710 46.377 1.00 0.00 LIG
7875ATOM 1390 C6 LIG 1 60.476 52.198 44.272 1.00 0.00 LIG
7876ATOM 1391 C7 LIG 1 61.274 53.631 46.035 1.00 0.00 LIG
7877ATOM 1392 C8 LIG 1 60.378 53.390 44.992 1.00 0.00 LIG
7878ATOM 1393 C9 LIG 1 63.550 49.452 45.276 1.00 0.00 LIG
7879ATOM 1394 C10 LIG 1 64.716 48.629 45.654 1.00 0.00 LIG
7880ATOM 1395 C11 LIG 1 65.513 47.992 44.679 1.00 0.00 LIG
7881ATOM 1396 C12 LIG 1 65.077 48.491 47.007 1.00 0.00 LIG
7882ATOM 1397 C13 LIG 1 66.625 47.231 45.047 1.00 0.00 LIG
7883ATOM 1398 C14 LIG 1 66.189 47.734 47.383 1.00 0.00 LIG
7884ATOM 1399 C15 LIG 1 66.948 47.110 46.396 1.00 0.00 LIG
7885ATOM 1400 O1 LIG 1 63.394 50.637 46.019 1.00 0.00 LIG
7886ATOM 1401 O2 LIG 1 61.192 54.813 46.738 1.00 0.00 LIG
7887ATOM 1402 O3 LIG 1 59.586 52.020 43.230 1.00 0.00 LIG
7888ATOM 1403 O4 LIG 1 60.839 49.622 42.975 1.00 0.00 LIG
7889ATOM 1404 O5 LIG 1 68.044 46.361 46.760 1.00 0.00 LIG
7890ATOM 1405 H1 LIG 1 62.838 48.123 43.755 1.00 0.00 LIG
7891ATOM 1406 H2 LIG 1 62.953 52.923 47.187 1.00 0.00 LIG
7892ATOM 1407 H3 LIG 1 59.615 54.116 44.738 1.00 0.00 LIG
7893ATOM 1408 H4 LIG 1 60.482 55.332 46.306 1.00 0.00 LIG
7894ATOM 1409 H5 LIG 1 59.806 51.144 42.859 1.00 0.00 LIG
7895ATOM 1410 H6 LIG 1 65.274 48.087 43.625 1.00 0.00 LIG
7896ATOM 1411 H7 LIG 1 64.481 48.966 47.779 1.00 0.00 LIG
7897ATOM 1412 H8 LIG 1 67.229 46.743 44.290 1.00 0.00 LIG
7898ATOM 1413 H9 LIG 1 66.452 47.641 48.430 1.00 0.00 LIG
7899ATOM 1414 H10 LIG 1 68.077 46.412 47.731 1.00 0.00 LIG
7900TER
7901REMARK Energy: 25.2545
7902REMARK SimpleFitness: 25.2545
7903REMARK FullFitness: -306.86032
7904REMARK InterFull: -22.5242
7905REMARK IntraFull: 14.7339
7906REMARK solvFull: -398.823
7907REMARK surfFull: 99.753
7908REMARK extraFull: 0.0
7909REMARK deltaGcompsolvpol: -398.823
7910REMARK deltaGcompsolvnonpol: 99.753
7911REMARK deltaGprotsolvpol: -399.086
7912REMARK deltaGprotsolvnonpol: 100.807
7913REMARK deltaGligsolvpol: -10.8206
7914REMARK deltaGligsolvnonpol: 6.26545
7915REMARK deltaGvdw: -22.5242
7916REMARK deltaGelec: 0.0
7917REMARK deltaG: -6.134893
7918REMARK Cluster: 22
7919REMARK ClusterRank: 5
7920ATOM 1385 C1 LIG 1 61.599 49.944 43.877 1.00 0.00 LIG
7921ATOM 1386 C2 LIG 1 62.713 49.053 44.295 1.00 0.00 LIG
7922ATOM 1387 C3 LIG 1 62.363 51.517 45.654 1.00 0.00 LIG
7923ATOM 1388 C4 LIG 1 61.465 51.245 44.595 1.00 0.00 LIG
7924ATOM 1389 C5 LIG 1 62.264 52.710 46.377 1.00 0.00 LIG
7925ATOM 1390 C6 LIG 1 60.476 52.198 44.272 1.00 0.00 LIG
7926ATOM 1391 C7 LIG 1 61.274 53.631 46.035 1.00 0.00 LIG
7927ATOM 1392 C8 LIG 1 60.378 53.390 44.992 1.00 0.00 LIG
7928ATOM 1393 C9 LIG 1 63.550 49.452 45.276 1.00 0.00 LIG
7929ATOM 1394 C10 LIG 1 64.716 48.629 45.654 1.00 0.00 LIG
7930ATOM 1395 C11 LIG 1 65.513 47.992 44.679 1.00 0.00 LIG
7931ATOM 1396 C12 LIG 1 65.077 48.491 47.007 1.00 0.00 LIG
7932ATOM 1397 C13 LIG 1 66.625 47.231 45.047 1.00 0.00 LIG
7933ATOM 1398 C14 LIG 1 66.189 47.734 47.383 1.00 0.00 LIG
7934ATOM 1399 C15 LIG 1 66.948 47.110 46.396 1.00 0.00 LIG
7935ATOM 1400 O1 LIG 1 63.394 50.637 46.019 1.00 0.00 LIG
7936ATOM 1401 O2 LIG 1 61.192 54.813 46.738 1.00 0.00 LIG
7937ATOM 1402 O3 LIG 1 59.586 52.020 43.230 1.00 0.00 LIG
7938ATOM 1403 O4 LIG 1 60.839 49.622 42.975 1.00 0.00 LIG
7939ATOM 1404 O5 LIG 1 68.044 46.361 46.760 1.00 0.00 LIG
7940ATOM 1405 H1 LIG 1 62.838 48.123 43.755 1.00 0.00 LIG
7941ATOM 1406 H2 LIG 1 62.953 52.923 47.187 1.00 0.00 LIG
7942ATOM 1407 H3 LIG 1 59.615 54.116 44.738 1.00 0.00 LIG
7943ATOM 1408 H4 LIG 1 60.482 55.332 46.306 1.00 0.00 LIG
7944ATOM 1409 H5 LIG 1 59.806 51.144 42.859 1.00 0.00 LIG
7945ATOM 1410 H6 LIG 1 65.274 48.087 43.625 1.00 0.00 LIG
7946ATOM 1411 H7 LIG 1 64.481 48.966 47.779 1.00 0.00 LIG
7947ATOM 1412 H8 LIG 1 67.229 46.743 44.290 1.00 0.00 LIG
7948ATOM 1413 H9 LIG 1 66.452 47.641 48.430 1.00 0.00 LIG
7949ATOM 1414 H10 LIG 1 68.077 46.412 47.731 1.00 0.00 LIG
7950TER
7951REMARK Energy: 25.2545
7952REMARK SimpleFitness: 25.2545
7953REMARK FullFitness: -306.86032
7954REMARK InterFull: -22.5242
7955REMARK IntraFull: 14.7339
7956REMARK solvFull: -398.823
7957REMARK surfFull: 99.753
7958REMARK extraFull: 0.0
7959REMARK deltaGcompsolvpol: -398.823
7960REMARK deltaGcompsolvnonpol: 99.753
7961REMARK deltaGprotsolvpol: -399.086
7962REMARK deltaGprotsolvnonpol: 100.807
7963REMARK deltaGligsolvpol: -10.8206
7964REMARK deltaGligsolvnonpol: 6.26545
7965REMARK deltaGvdw: -22.5242
7966REMARK deltaGelec: 0.0
7967REMARK deltaG: -6.134893
7968REMARK Cluster: 22
7969REMARK ClusterRank: 6
7970ATOM 1385 C1 LIG 1 61.599 49.944 43.877 1.00 0.00 LIG
7971ATOM 1386 C2 LIG 1 62.713 49.053 44.295 1.00 0.00 LIG
7972ATOM 1387 C3 LIG 1 62.363 51.517 45.654 1.00 0.00 LIG
7973ATOM 1388 C4 LIG 1 61.465 51.245 44.595 1.00 0.00 LIG
7974ATOM 1389 C5 LIG 1 62.264 52.710 46.377 1.00 0.00 LIG
7975ATOM 1390 C6 LIG 1 60.476 52.198 44.272 1.00 0.00 LIG
7976ATOM 1391 C7 LIG 1 61.274 53.631 46.035 1.00 0.00 LIG
7977ATOM 1392 C8 LIG 1 60.378 53.390 44.992 1.00 0.00 LIG
7978ATOM 1393 C9 LIG 1 63.550 49.452 45.276 1.00 0.00 LIG
7979ATOM 1394 C10 LIG 1 64.716 48.629 45.654 1.00 0.00 LIG
7980ATOM 1395 C11 LIG 1 65.513 47.992 44.679 1.00 0.00 LIG
7981ATOM 1396 C12 LIG 1 65.077 48.491 47.007 1.00 0.00 LIG
7982ATOM 1397 C13 LIG 1 66.625 47.231 45.047 1.00 0.00 LIG
7983ATOM 1398 C14 LIG 1 66.189 47.734 47.383 1.00 0.00 LIG
7984ATOM 1399 C15 LIG 1 66.948 47.110 46.396 1.00 0.00 LIG
7985ATOM 1400 O1 LIG 1 63.394 50.637 46.019 1.00 0.00 LIG
7986ATOM 1401 O2 LIG 1 61.192 54.813 46.738 1.00 0.00 LIG
7987ATOM 1402 O3 LIG 1 59.586 52.020 43.230 1.00 0.00 LIG
7988ATOM 1403 O4 LIG 1 60.839 49.622 42.975 1.00 0.00 LIG
7989ATOM 1404 O5 LIG 1 68.044 46.361 46.760 1.00 0.00 LIG
7990ATOM 1405 H1 LIG 1 62.838 48.123 43.755 1.00 0.00 LIG
7991ATOM 1406 H2 LIG 1 62.953 52.923 47.187 1.00 0.00 LIG
7992ATOM 1407 H3 LIG 1 59.615 54.116 44.738 1.00 0.00 LIG
7993ATOM 1408 H4 LIG 1 60.482 55.332 46.306 1.00 0.00 LIG
7994ATOM 1409 H5 LIG 1 59.806 51.144 42.859 1.00 0.00 LIG
7995ATOM 1410 H6 LIG 1 65.274 48.087 43.625 1.00 0.00 LIG
7996ATOM 1411 H7 LIG 1 64.481 48.966 47.779 1.00 0.00 LIG
7997ATOM 1412 H8 LIG 1 67.229 46.743 44.290 1.00 0.00 LIG
7998ATOM 1413 H9 LIG 1 66.452 47.641 48.430 1.00 0.00 LIG
7999ATOM 1414 H10 LIG 1 68.077 46.412 47.731 1.00 0.00 LIG
8000TER
8001REMARK Energy: 27.6359
8002REMARK SimpleFitness: 27.6359
8003REMARK FullFitness: -298.6235
8004REMARK InterFull: -14.489
8005REMARK IntraFull: 15.1046
8006REMARK solvFull: -399.026
8007REMARK surfFull: 99.7869
8008REMARK extraFull: 0.0
8009REMARK deltaGcompsolvpol: -399.026
8010REMARK deltaGcompsolvnonpol: 99.7869
8011REMARK deltaGprotsolvpol: -399.086
8012REMARK deltaGprotsolvnonpol: 100.807
8013REMARK deltaGligsolvpol: -10.7787
8014REMARK deltaGligsolvnonpol: 6.18905
8015REMARK deltaGvdw: -14.489
8016REMARK deltaGelec: 0.0
8017REMARK deltaG: -5.3793163
8018REMARK Cluster: 22
8019REMARK ClusterRank: 7
8020ATOM 1385 C1 LIG 1 61.961 51.371 43.900 1.00 0.00 LIG
8021ATOM 1386 C2 LIG 1 63.028 50.362 44.125 1.00 0.00 LIG
8022ATOM 1387 C3 LIG 1 61.471 51.202 46.336 1.00 0.00 LIG
8023ATOM 1388 C4 LIG 1 61.173 51.801 45.090 1.00 0.00 LIG
8024ATOM 1389 C5 LIG 1 60.777 51.589 47.488 1.00 0.00 LIG
8025ATOM 1390 C6 LIG 1 60.173 52.795 45.024 1.00 0.00 LIG
8026ATOM 1391 C7 LIG 1 59.796 52.579 47.390 1.00 0.00 LIG
8027ATOM 1392 C8 LIG 1 59.487 53.191 46.174 1.00 0.00 LIG
8028ATOM 1393 C9 LIG 1 63.241 49.866 45.363 1.00 0.00 LIG
8029ATOM 1394 C10 LIG 1 64.376 48.940 45.638 1.00 0.00 LIG
8030ATOM 1395 C11 LIG 1 65.000 48.189 44.614 1.00 0.00 LIG
8031ATOM 1396 C12 LIG 1 64.864 48.770 46.951 1.00 0.00 LIG
8032ATOM 1397 C13 LIG 1 66.062 47.324 44.886 1.00 0.00 LIG
8033ATOM 1398 C14 LIG 1 65.923 47.903 47.236 1.00 0.00 LIG
8034ATOM 1399 C15 LIG 1 66.510 47.190 46.196 1.00 0.00 LIG
8035ATOM 1400 O1 LIG 1 62.466 50.221 46.487 1.00 0.00 LIG
8036ATOM 1401 O2 LIG 1 59.119 52.966 48.524 1.00 0.00 LIG
8037ATOM 1402 O3 LIG 1 59.824 53.413 43.839 1.00 0.00 LIG
8038ATOM 1403 O4 LIG 1 61.763 51.837 42.787 1.00 0.00 LIG
8039ATOM 1404 O5 LIG 1 67.548 46.327 46.465 1.00 0.00 LIG
8040ATOM 1405 H1 LIG 1 63.625 50.090 43.264 1.00 0.00 LIG
8041ATOM 1406 H2 LIG 1 61.003 51.133 48.446 1.00 0.00 LIG
8042ATOM 1407 H3 LIG 1 58.724 53.962 46.118 1.00 0.00 LIG
8043ATOM 1408 H4 LIG 1 58.510 53.664 48.227 1.00 0.00 LIG
8044ATOM 1409 H5 LIG 1 60.409 53.013 43.167 1.00 0.00 LIG
8045ATOM 1410 H6 LIG 1 64.655 48.256 43.589 1.00 0.00 LIG
8046ATOM 1411 H7 LIG 1 64.419 49.317 47.773 1.00 0.00 LIG
8047ATOM 1412 H8 LIG 1 66.521 46.753 44.087 1.00 0.00 LIG
8048ATOM 1413 H9 LIG 1 66.276 47.794 48.255 1.00 0.00 LIG
8049ATOM 1414 H10 LIG 1 67.687 46.382 47.425 1.00 0.00 LIG
8050TER
8051REMARK Energy: 21.1724
8052REMARK SimpleFitness: 21.1724
8053REMARK FullFitness: -306.88068
8054REMARK InterFull: -31.2237
8055REMARK IntraFull: 15.001
8056REMARK solvFull: -390.832
8057REMARK surfFull: 100.174
8058REMARK extraFull: 0.0
8059REMARK deltaGcompsolvpol: -390.832
8060REMARK deltaGcompsolvnonpol: 100.174
8061REMARK deltaGprotsolvpol: -399.086
8062REMARK deltaGprotsolvnonpol: 100.807
8063REMARK deltaGligsolvpol: -10.8137
8064REMARK deltaGligsolvnonpol: 6.30426
8065REMARK deltaGvdw: -31.2237
8066REMARK deltaGelec: 0.0
8067REMARK deltaG: -6.433083
8068REMARK Cluster: 23
8069REMARK ClusterRank: 0
8070ATOM 1385 C1 LIG 1 61.341 54.346 43.417 1.00 0.00 LIG
8071ATOM 1386 C2 LIG 1 61.205 53.987 44.855 1.00 0.00 LIG
8072ATOM 1387 C3 LIG 1 60.279 52.150 42.904 1.00 0.00 LIG
8073ATOM 1388 C4 LIG 1 60.847 53.352 42.420 1.00 0.00 LIG
8074ATOM 1389 C5 LIG 1 59.804 51.182 42.013 1.00 0.00 LIG
8075ATOM 1390 C6 LIG 1 60.933 53.558 41.025 1.00 0.00 LIG
8076ATOM 1391 C7 LIG 1 59.903 51.417 40.642 1.00 0.00 LIG
8077ATOM 1392 C8 LIG 1 60.465 52.590 40.134 1.00 0.00 LIG
8078ATOM 1393 C9 LIG 1 60.669 52.796 45.191 1.00 0.00 LIG
8079ATOM 1394 C10 LIG 1 60.734 52.322 46.584 1.00 0.00 LIG
8080ATOM 1395 C11 LIG 1 61.296 51.064 46.867 1.00 0.00 LIG
8081ATOM 1396 C12 LIG 1 60.251 53.106 47.651 1.00 0.00 LIG
8082ATOM 1397 C13 LIG 1 61.386 50.602 48.180 1.00 0.00 LIG
8083ATOM 1398 C14 LIG 1 60.331 52.643 48.969 1.00 0.00 LIG
8084ATOM 1399 C15 LIG 1 60.901 51.394 49.217 1.00 0.00 LIG
8085ATOM 1400 O1 LIG 1 60.184 51.850 44.272 1.00 0.00 LIG
8086ATOM 1401 O2 LIG 1 59.433 50.464 39.768 1.00 0.00 LIG
8087ATOM 1402 O3 LIG 1 61.464 54.709 40.477 1.00 0.00 LIG
8088ATOM 1403 O4 LIG 1 61.873 55.393 43.073 1.00 0.00 LIG
8089ATOM 1404 O5 LIG 1 60.986 50.929 50.511 1.00 0.00 LIG
8090ATOM 1405 H1 LIG 1 61.572 54.698 45.586 1.00 0.00 LIG
8091ATOM 1406 H2 LIG 1 59.369 50.259 42.381 1.00 0.00 LIG
8092ATOM 1407 H3 LIG 1 60.528 52.755 39.063 1.00 0.00 LIG
8093ATOM 1408 H4 LIG 1 59.580 50.834 38.881 1.00 0.00 LIG
8094ATOM 1409 H5 LIG 1 61.735 55.247 41.246 1.00 0.00 LIG
8095ATOM 1410 H6 LIG 1 61.678 50.440 46.065 1.00 0.00 LIG
8096ATOM 1411 H7 LIG 1 59.805 54.077 47.458 1.00 0.00 LIG
8097ATOM 1412 H8 LIG 1 61.831 49.636 48.380 1.00 0.00 LIG
8098ATOM 1413 H9 LIG 1 59.954 53.248 49.785 1.00 0.00 LIG
8099ATOM 1414 H10 LIG 1 61.395 50.046 50.442 1.00 0.00 LIG
8100TER
8101REMARK Energy: 21.2282
8102REMARK SimpleFitness: 21.2282
8103REMARK FullFitness: -306.77258
8104REMARK InterFull: -31.114
8105REMARK IntraFull: 15.0914
8106REMARK solvFull: -390.938
8107REMARK surfFull: 100.188
8108REMARK extraFull: 0.0
8109REMARK deltaGcompsolvpol: -390.938
8110REMARK deltaGcompsolvnonpol: 100.188
8111REMARK deltaGprotsolvpol: -399.086
8112REMARK deltaGprotsolvnonpol: 100.807
8113REMARK deltaGligsolvpol: -10.8158
8114REMARK deltaGligsolvnonpol: 6.31437
8115REMARK deltaGvdw: -31.114
8116REMARK deltaGelec: 0.0
8117REMARK deltaG: -6.4286957
8118REMARK Cluster: 23
8119REMARK ClusterRank: 1
8120ATOM 1385 C1 LIG 1 61.297 54.321 43.427 1.00 0.00 LIG
8121ATOM 1386 C2 LIG 1 61.150 53.945 44.859 1.00 0.00 LIG
8122ATOM 1387 C3 LIG 1 60.242 52.129 42.878 1.00 0.00 LIG
8123ATOM 1388 C4 LIG 1 60.809 53.340 42.413 1.00 0.00 LIG
8124ATOM 1389 C5 LIG 1 59.784 51.169 41.971 1.00 0.00 LIG
8125ATOM 1390 C6 LIG 1 60.911 53.561 41.022 1.00 0.00 LIG
8126ATOM 1391 C7 LIG 1 59.901 51.418 40.603 1.00 0.00 LIG
8127ATOM 1392 C8 LIG 1 60.460 52.599 40.115 1.00 0.00 LIG
8128ATOM 1393 C9 LIG 1 60.608 52.752 45.175 1.00 0.00 LIG
8129ATOM 1394 C10 LIG 1 60.666 52.264 46.562 1.00 0.00 LIG
8130ATOM 1395 C11 LIG 1 60.135 53.016 47.627 1.00 0.00 LIG
8131ATOM 1396 C12 LIG 1 61.282 51.030 46.841 1.00 0.00 LIG
8132ATOM 1397 C13 LIG 1 60.219 52.545 48.943 1.00 0.00 LIG
8133ATOM 1398 C14 LIG 1 61.379 50.563 48.152 1.00 0.00 LIG
8134ATOM 1399 C15 LIG 1 60.843 51.321 49.189 1.00 0.00 LIG
8135ATOM 1400 O1 LIG 1 60.134 51.815 44.242 1.00 0.00 LIG
8136ATOM 1401 O2 LIG 1 59.453 50.469 39.712 1.00 0.00 LIG
8137ATOM 1402 O3 LIG 1 61.439 54.724 40.494 1.00 0.00 LIG
8138ATOM 1403 O4 LIG 1 61.832 55.371 43.101 1.00 0.00 LIG
8139ATOM 1404 O5 LIG 1 60.932 50.849 50.480 1.00 0.00 LIG
8140ATOM 1405 H1 LIG 1 61.511 54.646 45.602 1.00 0.00 LIG
8141ATOM 1406 H2 LIG 1 59.350 50.239 42.322 1.00 0.00 LIG
8142ATOM 1407 H3 LIG 1 60.536 52.776 39.047 1.00 0.00 LIG
8143ATOM 1408 H4 LIG 1 59.621 50.844 38.831 1.00 0.00 LIG
8144ATOM 1409 H5 LIG 1 61.698 55.254 41.272 1.00 0.00 LIG
8145ATOM 1410 H6 LIG 1 59.649 53.968 47.436 1.00 0.00 LIG
8146ATOM 1411 H7 LIG 1 61.704 50.432 46.040 1.00 0.00 LIG
8147ATOM 1412 H8 LIG 1 59.804 53.126 49.758 1.00 0.00 LIG
8148ATOM 1413 H9 LIG 1 61.869 49.619 48.350 1.00 0.00 LIG
8149ATOM 1414 H10 LIG 1 61.367 49.978 50.410 1.00 0.00 LIG
8150TER
8151REMARK Energy: 21.3997
8152REMARK SimpleFitness: 21.3997
8153REMARK FullFitness: -306.5992
8154REMARK InterFull: -30.6237
8155REMARK IntraFull: 15.1305
8156REMARK solvFull: -391.325
8157REMARK surfFull: 100.219
8158REMARK extraFull: 0.0
8159REMARK deltaGcompsolvpol: -391.325
8160REMARK deltaGcompsolvnonpol: 100.219
8161REMARK deltaGprotsolvpol: -399.086
8162REMARK deltaGprotsolvnonpol: 100.807
8163REMARK deltaGligsolvpol: -10.8149
8164REMARK deltaGligsolvnonpol: 6.31926
8165REMARK deltaGvdw: -30.6237
8166REMARK deltaGelec: 0.0
8167REMARK deltaG: -6.4035845
8168REMARK Cluster: 23
8169REMARK ClusterRank: 2
8170ATOM 1385 C1 LIG 1 61.156 54.259 43.391 1.00 0.00 LIG
8171ATOM 1386 C2 LIG 1 61.007 53.890 44.826 1.00 0.00 LIG
8172ATOM 1387 C3 LIG 1 60.285 51.984 42.853 1.00 0.00 LIG
8173ATOM 1388 C4 LIG 1 60.774 53.226 42.383 1.00 0.00 LIG
8174ATOM 1389 C5 LIG 1 59.892 50.992 41.951 1.00 0.00 LIG
8175ATOM 1390 C6 LIG 1 60.868 53.444 40.990 1.00 0.00 LIG
8176ATOM 1391 C7 LIG 1 59.990 51.241 40.581 1.00 0.00 LIG
8177ATOM 1392 C8 LIG 1 60.476 52.453 40.087 1.00 0.00 LIG
8178ATOM 1393 C9 LIG 1 60.565 52.657 45.149 1.00 0.00 LIG
8179ATOM 1394 C10 LIG 1 60.636 52.191 46.542 1.00 0.00 LIG
8180ATOM 1395 C11 LIG 1 61.368 51.030 46.850 1.00 0.00 LIG
8181ATOM 1396 C12 LIG 1 59.990 52.885 47.584 1.00 0.00 LIG
8182ATOM 1397 C13 LIG 1 61.461 50.574 48.166 1.00 0.00 LIG
8183ATOM 1398 C14 LIG 1 60.072 52.425 48.903 1.00 0.00 LIG
8184ATOM 1399 C15 LIG 1 60.808 51.272 49.179 1.00 0.00 LIG
8185ATOM 1400 O1 LIG 1 60.192 51.672 44.219 1.00 0.00 LIG
8186ATOM 1401 O2 LIG 1 59.597 50.264 39.696 1.00 0.00 LIG
8187ATOM 1402 O3 LIG 1 61.331 54.630 40.455 1.00 0.00 LIG
8188ATOM 1403 O4 LIG 1 61.604 55.347 43.059 1.00 0.00 LIG
8189ATOM 1404 O5 LIG 1 60.892 50.810 50.474 1.00 0.00 LIG
8190ATOM 1405 H1 LIG 1 61.288 54.628 45.566 1.00 0.00 LIG
8191ATOM 1406 H2 LIG 1 59.518 50.038 42.307 1.00 0.00 LIG
8192ATOM 1407 H3 LIG 1 60.543 52.628 39.019 1.00 0.00 LIG
8193ATOM 1408 H4 LIG 1 59.733 50.648 38.812 1.00 0.00 LIG
8194ATOM 1409 H5 LIG 1 61.550 55.183 41.229 1.00 0.00 LIG
8195ATOM 1410 H6 LIG 1 61.880 50.479 46.068 1.00 0.00 LIG
8196ATOM 1411 H7 LIG 1 59.417 53.782 47.370 1.00 0.00 LIG
8197ATOM 1412 H8 LIG 1 62.041 49.687 48.385 1.00 0.00 LIG
8198ATOM 1413 H9 LIG 1 59.567 52.959 49.700 1.00 0.00 LIG
8199ATOM 1414 H10 LIG 1 61.398 49.977 50.422 1.00 0.00 LIG
8200TER
8201REMARK Energy: 21.777
8202REMARK SimpleFitness: 21.777
8203REMARK FullFitness: -306.0285
8204REMARK InterFull: -30.5129
8205REMARK IntraFull: 15.0074
8206REMARK solvFull: -390.694
8207REMARK surfFull: 100.171
8208REMARK extraFull: 0.0
8209REMARK deltaGcompsolvpol: -390.694
8210REMARK deltaGcompsolvnonpol: 100.171
8211REMARK deltaGprotsolvpol: -399.086
8212REMARK deltaGprotsolvnonpol: 100.807
8213REMARK deltaGligsolvpol: -10.8355
8214REMARK deltaGligsolvnonpol: 6.30297
8215REMARK deltaGvdw: -30.5129
8216REMARK deltaGelec: 0.0
8217REMARK deltaG: -6.356224
8218REMARK Cluster: 23
8219REMARK ClusterRank: 3
8220ATOM 1385 C1 LIG 1 61.968 54.555 43.432 1.00 0.00 LIG
8221ATOM 1386 C2 LIG 1 61.845 54.133 44.854 1.00 0.00 LIG
8222ATOM 1387 C3 LIG 1 60.613 52.544 42.853 1.00 0.00 LIG
8223ATOM 1388 C4 LIG 1 61.283 53.709 42.411 1.00 0.00 LIG
8224ATOM 1389 C5 LIG 1 60.015 51.679 41.932 1.00 0.00 LIG
8225ATOM 1390 C6 LIG 1 61.335 53.988 41.028 1.00 0.00 LIG
8226ATOM 1391 C7 LIG 1 60.103 51.974 40.571 1.00 0.00 LIG
8227ATOM 1392 C8 LIG 1 60.752 53.118 40.104 1.00 0.00 LIG
8228ATOM 1393 C9 LIG 1 61.161 53.008 45.152 1.00 0.00 LIG
8229ATOM 1394 C10 LIG 1 61.155 52.487 46.530 1.00 0.00 LIG
8230ATOM 1395 C11 LIG 1 60.787 53.305 47.616 1.00 0.00 LIG
8231ATOM 1396 C12 LIG 1 61.544 51.158 46.784 1.00 0.00 LIG
8232ATOM 1397 C13 LIG 1 60.827 52.813 48.926 1.00 0.00 LIG
8233ATOM 1398 C14 LIG 1 61.594 50.666 48.091 1.00 0.00 LIG
8234ATOM 1399 C15 LIG 1 61.236 51.498 49.148 1.00 0.00 LIG
8235ATOM 1400 O1 LIG 1 60.526 52.184 44.207 1.00 0.00 LIG
8236ATOM 1401 O2 LIG 1 59.524 51.114 39.667 1.00 0.00 LIG
8237ATOM 1402 O3 LIG 1 61.937 55.124 40.523 1.00 0.00 LIG
8238ATOM 1403 O4 LIG 1 62.635 55.530 43.119 1.00 0.00 LIG
8239ATOM 1404 O5 LIG 1 61.288 51.008 50.434 1.00 0.00 LIG
8240ATOM 1405 H1 LIG 1 62.342 54.738 45.602 1.00 0.00 LIG
8241ATOM 1406 H2 LIG 1 59.499 50.786 42.269 1.00 0.00 LIG
8242ATOM 1407 H3 LIG 1 60.792 53.337 39.041 1.00 0.00 LIG
8243ATOM 1408 H4 LIG 1 59.716 51.494 38.793 1.00 0.00 LIG
8244ATOM 1409 H5 LIG 1 62.288 55.587 41.308 1.00 0.00 LIG
8245ATOM 1410 H6 LIG 1 60.466 54.328 47.446 1.00 0.00 LIG
8246ATOM 1411 H7 LIG 1 61.831 50.503 45.968 1.00 0.00 LIG
8247ATOM 1412 H8 LIG 1 60.547 53.450 49.757 1.00 0.00 LIG
8248ATOM 1413 H9 LIG 1 61.914 49.648 48.274 1.00 0.00 LIG
8249ATOM 1414 H10 LIG 1 61.594 50.085 50.349 1.00 0.00 LIG
8250TER
8251REMARK Energy: 22.3785
8252REMARK SimpleFitness: 22.3785
8253REMARK FullFitness: -303.7073
8254REMARK InterFull: -27.4445
8255REMARK IntraFull: 15.9452
8256REMARK solvFull: -392.384
8257REMARK surfFull: 100.176
8258REMARK extraFull: 0.0
8259REMARK deltaGcompsolvpol: -392.384
8260REMARK deltaGcompsolvnonpol: 100.176
8261REMARK deltaGprotsolvpol: -399.086
8262REMARK deltaGprotsolvnonpol: 100.807
8263REMARK deltaGligsolvpol: -10.8688
8264REMARK deltaGligsolvnonpol: 6.36334
8265REMARK deltaGvdw: -27.4445
8266REMARK deltaGelec: 0.0
8267REMARK deltaG: -6.172581
8268REMARK Cluster: 23
8269REMARK ClusterRank: 4
8270ATOM 1385 C1 LIG 1 61.716 54.307 43.726 1.00 0.00 LIG
8271ATOM 1386 C2 LIG 1 61.574 53.896 45.151 1.00 0.00 LIG
8272ATOM 1387 C3 LIG 1 60.301 52.333 43.154 1.00 0.00 LIG
8273ATOM 1388 C4 LIG 1 61.042 53.453 42.703 1.00 0.00 LIG
8274ATOM 1389 C5 LIG 1 59.702 51.465 42.237 1.00 0.00 LIG
8275ATOM 1390 C6 LIG 1 61.166 53.679 41.315 1.00 0.00 LIG
8276ATOM 1391 C7 LIG 1 59.852 51.711 40.872 1.00 0.00 LIG
8277ATOM 1392 C8 LIG 1 60.578 52.805 40.397 1.00 0.00 LIG
8278ATOM 1393 C9 LIG 1 60.851 52.798 45.446 1.00 0.00 LIG
8279ATOM 1394 C10 LIG 1 60.821 52.271 46.815 1.00 0.00 LIG
8280ATOM 1395 C11 LIG 1 61.995 51.776 47.413 1.00 0.00 LIG
8281ATOM 1396 C12 LIG 1 59.597 52.139 47.493 1.00 0.00 LIG
8282ATOM 1397 C13 LIG 1 61.947 51.156 48.664 1.00 0.00 LIG
8283ATOM 1398 C14 LIG 1 59.545 51.534 48.751 1.00 0.00 LIG
8284ATOM 1399 C15 LIG 1 60.722 51.048 49.318 1.00 0.00 LIG
8285ATOM 1400 O1 LIG 1 60.155 52.015 44.512 1.00 0.00 LIG
8286ATOM 1401 O2 LIG 1 59.262 50.854 39.972 1.00 0.00 LIG
8287ATOM 1402 O3 LIG 1 61.861 54.755 40.798 1.00 0.00 LIG
8288ATOM 1403 O4 LIG 1 62.402 55.269 43.411 1.00 0.00 LIG
8289ATOM 1404 O5 LIG 1 60.666 50.433 50.546 1.00 0.00 LIG
8290ATOM 1405 H1 LIG 1 62.087 54.484 45.902 1.00 0.00 LIG
8291ATOM 1406 H2 LIG 1 59.135 50.606 42.579 1.00 0.00 LIG
8292ATOM 1407 H3 LIG 1 60.676 52.981 39.331 1.00 0.00 LIG
8293ATOM 1408 H4 LIG 1 59.459 51.227 39.096 1.00 0.00 LIG
8294ATOM 1409 H5 LIG 1 62.213 55.222 41.580 1.00 0.00 LIG
8295ATOM 1410 H6 LIG 1 62.948 51.853 46.901 1.00 0.00 LIG
8296ATOM 1411 H7 LIG 1 58.680 52.505 47.043 1.00 0.00 LIG
8297ATOM 1412 H8 LIG 1 62.853 50.764 49.115 1.00 0.00 LIG
8298ATOM 1413 H9 LIG 1 58.599 51.428 49.271 1.00 0.00 LIG
8299ATOM 1414 H10 LIG 1 61.516 49.965 50.646 1.00 0.00 LIG
8300TER
8301REMARK Energy: 23.373
8302REMARK SimpleFitness: 23.373
8303REMARK FullFitness: -302.9458
8304REMARK InterFull: -25.06
8305REMARK IntraFull: 15.4162
8306REMARK solvFull: -393.384
8307REMARK surfFull: 100.082
8308REMARK extraFull: 0.0
8309REMARK deltaGcompsolvpol: -393.384
8310REMARK deltaGcompsolvnonpol: 100.082
8311REMARK deltaGprotsolvpol: -399.086
8312REMARK deltaGprotsolvnonpol: 100.807
8313REMARK deltaGligsolvpol: -10.7743
8314REMARK deltaGligsolvnonpol: 6.23908
8315REMARK deltaGvdw: -25.06
8316REMARK deltaGelec: 0.0
8317REMARK deltaG: -6.0111284
8318REMARK Cluster: 23
8319REMARK ClusterRank: 5
8320ATOM 1385 C1 LIG 1 61.087 54.072 43.507 1.00 0.00 LIG
8321ATOM 1386 C2 LIG 1 61.002 53.831 44.972 1.00 0.00 LIG
8322ATOM 1387 C3 LIG 1 60.130 51.792 43.211 1.00 0.00 LIG
8323ATOM 1388 C4 LIG 1 60.640 52.966 42.611 1.00 0.00 LIG
8324ATOM 1389 C5 LIG 1 59.649 50.744 42.421 1.00 0.00 LIG
8325ATOM 1390 C6 LIG 1 60.677 53.056 41.203 1.00 0.00 LIG
8326ATOM 1391 C7 LIG 1 59.689 50.868 41.032 1.00 0.00 LIG
8327ATOM 1392 C8 LIG 1 60.203 52.006 40.410 1.00 0.00 LIG
8328ATOM 1393 C9 LIG 1 60.568 52.635 45.430 1.00 0.00 LIG
8329ATOM 1394 C10 LIG 1 60.609 52.298 46.873 1.00 0.00 LIG
8330ATOM 1395 C11 LIG 1 61.635 52.787 47.711 1.00 0.00 LIG
8331ATOM 1396 C12 LIG 1 59.717 51.343 47.409 1.00 0.00 LIG
8332ATOM 1397 C13 LIG 1 61.779 52.326 49.020 1.00 0.00 LIG
8333ATOM 1398 C14 LIG 1 59.856 50.874 48.716 1.00 0.00 LIG
8334ATOM 1399 C15 LIG 1 60.893 51.368 49.502 1.00 0.00 LIG
8335ATOM 1400 O1 LIG 1 60.095 51.603 44.600 1.00 0.00 LIG
8336ATOM 1401 O2 LIG 1 59.214 49.836 40.255 1.00 0.00 LIG
8337ATOM 1402 O3 LIG 1 61.166 54.168 40.546 1.00 0.00 LIG
8338ATOM 1403 O4 LIG 1 61.534 55.123 43.065 1.00 0.00 LIG
8339ATOM 1404 O5 LIG 1 61.065 50.890 50.778 1.00 0.00 LIG
8340ATOM 1405 H1 LIG 1 61.331 54.628 45.625 1.00 0.00 LIG
8341ATOM 1406 H2 LIG 1 59.253 49.844 42.879 1.00 0.00 LIG
8342ATOM 1407 H3 LIG 1 60.230 52.083 39.328 1.00 0.00 LIG
8343ATOM 1408 H4 LIG 1 59.326 50.137 39.337 1.00 0.00 LIG
8344ATOM 1409 H5 LIG 1 61.425 54.782 41.261 1.00 0.00 LIG
8345ATOM 1410 H6 LIG 1 62.350 53.514 47.343 1.00 0.00 LIG
8346ATOM 1411 H7 LIG 1 58.911 50.945 46.801 1.00 0.00 LIG
8347ATOM 1412 H8 LIG 1 62.586 52.693 49.644 1.00 0.00 LIG
8348ATOM 1413 H9 LIG 1 59.169 50.128 49.101 1.00 0.00 LIG
8349ATOM 1414 H10 LIG 1 60.536 50.075 50.822 1.00 0.00 LIG
8350TER
8351REMARK Energy: 23.5516
8352REMARK SimpleFitness: 23.5516
8353REMARK FullFitness: -302.7541
8354REMARK InterFull: -24.3083
8355REMARK IntraFull: 15.2552
8356REMARK solvFull: -393.805
8357REMARK surfFull: 100.104
8358REMARK extraFull: 0.0
8359REMARK deltaGcompsolvpol: -393.805
8360REMARK deltaGcompsolvnonpol: 100.104
8361REMARK deltaGprotsolvpol: -399.086
8362REMARK deltaGprotsolvnonpol: 100.807
8363REMARK deltaGligsolvpol: -10.7787
8364REMARK deltaGligsolvnonpol: 6.24282
8365REMARK deltaGvdw: -24.3083
8366REMARK deltaGelec: 0.0
8367REMARK deltaG: -5.963786
8368REMARK Cluster: 23
8369REMARK ClusterRank: 6
8370ATOM 1385 C1 LIG 1 60.984 53.974 43.439 1.00 0.00 LIG
8371ATOM 1386 C2 LIG 1 60.902 53.754 44.908 1.00 0.00 LIG
8372ATOM 1387 C3 LIG 1 60.090 51.661 43.184 1.00 0.00 LIG
8373ATOM 1388 C4 LIG 1 60.575 52.837 42.565 1.00 0.00 LIG
8374ATOM 1389 C5 LIG 1 59.630 50.591 42.412 1.00 0.00 LIG
8375ATOM 1390 C6 LIG 1 60.612 52.904 41.156 1.00 0.00 LIG
8376ATOM 1391 C7 LIG 1 59.666 50.695 41.022 1.00 0.00 LIG
8377ATOM 1392 C8 LIG 1 60.157 51.835 40.381 1.00 0.00 LIG
8378ATOM 1393 C9 LIG 1 60.502 52.556 45.386 1.00 0.00 LIG
8379ATOM 1394 C10 LIG 1 60.565 52.246 46.833 1.00 0.00 LIG
8380ATOM 1395 C11 LIG 1 61.595 52.770 47.646 1.00 0.00 LIG
8381ATOM 1396 C12 LIG 1 59.694 51.290 47.400 1.00 0.00 LIG
8382ATOM 1397 C13 LIG 1 61.758 52.350 48.967 1.00 0.00 LIG
8383ATOM 1398 C14 LIG 1 59.858 50.855 48.716 1.00 0.00 LIG
8384ATOM 1399 C15 LIG 1 60.891 51.390 49.479 1.00 0.00 LIG
8385ATOM 1400 O1 LIG 1 60.060 51.494 44.576 1.00 0.00 LIG
8386ATOM 1401 O2 LIG 1 59.211 49.640 40.265 1.00 0.00 LIG
8387ATOM 1402 O3 LIG 1 61.087 54.012 40.480 1.00 0.00 LIG
8388ATOM 1403 O4 LIG 1 61.390 55.033 42.982 1.00 0.00 LIG
8389ATOM 1404 O5 LIG 1 61.084 50.934 50.758 1.00 0.00 LIG
8390ATOM 1405 H1 LIG 1 61.213 54.573 45.544 1.00 0.00 LIG
8391ATOM 1406 H2 LIG 1 59.254 49.690 42.884 1.00 0.00 LIG
8392ATOM 1407 H3 LIG 1 60.181 51.898 39.298 1.00 0.00 LIG
8393ATOM 1408 H4 LIG 1 59.316 49.921 39.341 1.00 0.00 LIG
8394ATOM 1409 H5 LIG 1 61.332 54.645 41.182 1.00 0.00 LIG
8395ATOM 1410 H6 LIG 1 62.302 53.488 47.245 1.00 0.00 LIG
8396ATOM 1411 H7 LIG 1 58.894 50.857 46.809 1.00 0.00 LIG
8397ATOM 1412 H8 LIG 1 62.565 52.744 49.576 1.00 0.00 LIG
8398ATOM 1413 H9 LIG 1 59.195 50.102 49.128 1.00 0.00 LIG
8399ATOM 1414 H10 LIG 1 60.516 50.148 50.835 1.00 0.00 LIG
8400TER
8401REMARK Energy: 23.799
8402REMARK SimpleFitness: 23.799
8403REMARK FullFitness: -302.5256
8404REMARK InterFull: -23.6504
8405REMARK IntraFull: 15.2698
8406REMARK solvFull: -394.274
8407REMARK surfFull: 100.129
8408REMARK extraFull: 0.0
8409REMARK deltaGcompsolvpol: -394.274
8410REMARK deltaGcompsolvnonpol: 100.129
8411REMARK deltaGprotsolvpol: -399.086
8412REMARK deltaGprotsolvnonpol: 100.807
8413REMARK deltaGligsolvpol: -10.8022
8414REMARK deltaGligsolvnonpol: 6.24467
8415REMARK deltaGvdw: -23.6504
8416REMARK deltaGelec: 0.0
8417REMARK deltaG: -5.926623
8418REMARK Cluster: 23
8419REMARK ClusterRank: 7
8420ATOM 1385 C1 LIG 1 60.881 53.847 43.402 1.00 0.00 LIG
8421ATOM 1386 C2 LIG 1 60.805 53.668 44.877 1.00 0.00 LIG
8422ATOM 1387 C3 LIG 1 60.044 51.507 43.212 1.00 0.00 LIG
8423ATOM 1388 C4 LIG 1 60.504 52.674 42.558 1.00 0.00 LIG
8424ATOM 1389 C5 LIG 1 59.614 50.401 42.473 1.00 0.00 LIG
8425ATOM 1390 C6 LIG 1 60.546 52.695 41.148 1.00 0.00 LIG
8426ATOM 1391 C7 LIG 1 59.655 50.460 41.080 1.00 0.00 LIG
8427ATOM 1392 C8 LIG 1 60.120 51.590 40.405 1.00 0.00 LIG
8428ATOM 1393 C9 LIG 1 60.433 52.474 45.389 1.00 0.00 LIG
8429ATOM 1394 C10 LIG 1 60.489 52.206 46.844 1.00 0.00 LIG
8430ATOM 1395 C11 LIG 1 61.503 52.761 47.655 1.00 0.00 LIG
8431ATOM 1396 C12 LIG 1 59.626 51.253 47.428 1.00 0.00 LIG
8432ATOM 1397 C13 LIG 1 61.667 52.363 48.983 1.00 0.00 LIG
8433ATOM 1398 C14 LIG 1 59.784 50.846 48.753 1.00 0.00 LIG
8434ATOM 1399 C15 LIG 1 60.812 51.400 49.509 1.00 0.00 LIG
8435ATOM 1400 O1 LIG 1 60.012 51.382 44.608 1.00 0.00 LIG
8436ATOM 1401 O2 LIG 1 59.232 49.368 40.356 1.00 0.00 LIG
8437ATOM 1402 O3 LIG 1 61.005 53.789 40.438 1.00 0.00 LIG
8438ATOM 1403 O4 LIG 1 61.260 54.902 42.912 1.00 0.00 LIG
8439ATOM 1404 O5 LIG 1 61.008 50.966 50.797 1.00 0.00 LIG
8440ATOM 1405 H1 LIG 1 61.101 54.509 45.493 1.00 0.00 LIG
8441ATOM 1406 H2 LIG 1 59.259 49.506 42.973 1.00 0.00 LIG
8442ATOM 1407 H3 LIG 1 60.150 51.613 39.321 1.00 0.00 LIG
8443ATOM 1408 H4 LIG 1 59.340 49.620 39.423 1.00 0.00 LIG
8444ATOM 1409 H5 LIG 1 61.238 54.448 41.120 1.00 0.00 LIG
8445ATOM 1410 H6 LIG 1 62.196 53.489 47.248 1.00 0.00 LIG
8446ATOM 1411 H7 LIG 1 58.832 50.802 46.842 1.00 0.00 LIG
8447ATOM 1412 H8 LIG 1 62.466 52.779 49.587 1.00 0.00 LIG
8448ATOM 1413 H9 LIG 1 59.122 50.099 49.177 1.00 0.00 LIG
8449ATOM 1414 H10 LIG 1 60.439 50.182 50.896 1.00 0.00 LIG
8450TER
8451REMARK Energy: 19.3043
8452REMARK SimpleFitness: 19.3043
8453REMARK FullFitness: -306.6759
8454REMARK InterFull: -22.3142
8455REMARK IntraFull: 15.3007
8456REMARK solvFull: -399.104
8457REMARK surfFull: 99.4416
8458REMARK extraFull: 0.0
8459REMARK deltaGcompsolvpol: -399.104
8460REMARK deltaGcompsolvnonpol: 99.4416
8461REMARK deltaGprotsolvpol: -399.086
8462REMARK deltaGprotsolvnonpol: 100.807
8463REMARK deltaGligsolvpol: -10.7982
8464REMARK deltaGligsolvnonpol: 6.19008
8465REMARK deltaGvdw: -22.3142
8466REMARK deltaGelec: 0.0
8467REMARK deltaG: -6.155924
8468REMARK Cluster: 24
8469REMARK ClusterRank: 0
8470ATOM 1385 C1 LIG 1 58.555 50.142 47.375 1.00 0.00 LIG
8471ATOM 1386 C2 LIG 1 58.736 51.305 48.280 1.00 0.00 LIG
8472ATOM 1387 C3 LIG 1 60.744 50.751 46.364 1.00 0.00 LIG
8473ATOM 1388 C4 LIG 1 59.643 49.867 46.395 1.00 0.00 LIG
8474ATOM 1389 C5 LIG 1 61.823 50.505 45.509 1.00 0.00 LIG
8475ATOM 1390 C6 LIG 1 59.644 48.736 45.550 1.00 0.00 LIG
8476ATOM 1391 C7 LIG 1 61.798 49.374 44.692 1.00 0.00 LIG
8477ATOM 1392 C8 LIG 1 60.722 48.486 44.698 1.00 0.00 LIG
8478ATOM 1393 C9 LIG 1 59.783 52.139 48.098 1.00 0.00 LIG
8479ATOM 1394 C10 LIG 1 59.914 53.402 48.875 1.00 0.00 LIG
8480ATOM 1395 C11 LIG 1 58.806 54.002 49.518 1.00 0.00 LIG
8481ATOM 1396 C12 LIG 1 61.151 54.083 48.942 1.00 0.00 LIG
8482ATOM 1397 C13 LIG 1 58.926 55.216 50.193 1.00 0.00 LIG
8483ATOM 1398 C14 LIG 1 61.276 55.305 49.604 1.00 0.00 LIG
8484ATOM 1399 C15 LIG 1 60.157 55.862 50.214 1.00 0.00 LIG
8485ATOM 1400 O1 LIG 1 60.817 51.899 47.169 1.00 0.00 LIG
8486ATOM 1401 O2 LIG 1 62.867 49.126 43.862 1.00 0.00 LIG
8487ATOM 1402 O3 LIG 1 58.616 47.815 45.547 1.00 0.00 LIG
8488ATOM 1403 O4 LIG 1 57.550 49.449 47.438 1.00 0.00 LIG
8489ATOM 1404 O5 LIG 1 60.269 57.065 50.870 1.00 0.00 LIG
8490ATOM 1405 H1 LIG 1 57.952 51.478 49.005 1.00 0.00 LIG
8491ATOM 1406 H2 LIG 1 62.673 51.179 45.485 1.00 0.00 LIG
8492ATOM 1407 H3 LIG 1 60.723 47.608 44.062 1.00 0.00 LIG
8493ATOM 1408 H4 LIG 1 62.650 48.295 43.405 1.00 0.00 LIG
8494ATOM 1409 H5 LIG 1 58.007 48.125 46.245 1.00 0.00 LIG
8495ATOM 1410 H6 LIG 1 57.830 53.534 49.494 1.00 0.00 LIG
8496ATOM 1411 H7 LIG 1 62.036 53.662 48.476 1.00 0.00 LIG
8497ATOM 1412 H8 LIG 1 58.067 55.650 50.691 1.00 0.00 LIG
8498ATOM 1413 H9 LIG 1 62.239 55.800 49.646 1.00 0.00 LIG
8499ATOM 1414 H10 LIG 1 61.202 57.323 50.781 1.00 0.00 LIG
8500TER
8501REMARK Energy: 19.2505
8502REMARK SimpleFitness: 19.2505
8503REMARK FullFitness: -306.59552
8504REMARK InterFull: -22.5925
8505REMARK IntraFull: 15.4618
8506REMARK solvFull: -398.889
8507REMARK surfFull: 99.4242
8508REMARK extraFull: 0.0
8509REMARK deltaGcompsolvpol: -398.889
8510REMARK deltaGcompsolvnonpol: 99.4242
8511REMARK deltaGprotsolvpol: -399.086
8512REMARK deltaGprotsolvnonpol: 100.807
8513REMARK deltaGligsolvpol: -10.7915
8514REMARK deltaGligsolvnonpol: 6.18423
8515REMARK deltaGvdw: -22.5925
8516REMARK deltaGelec: 0.0
8517REMARK deltaG: -6.1705956
8518REMARK Cluster: 24
8519REMARK ClusterRank: 1
8520ATOM 1385 C1 LIG 1 58.570 50.080 47.297 1.00 0.00 LIG
8521ATOM 1386 C2 LIG 1 58.724 51.226 48.230 1.00 0.00 LIG
8522ATOM 1387 C3 LIG 1 60.822 50.661 46.419 1.00 0.00 LIG
8523ATOM 1388 C4 LIG 1 59.698 49.807 46.364 1.00 0.00 LIG
8524ATOM 1389 C5 LIG 1 61.950 50.397 45.637 1.00 0.00 LIG
8525ATOM 1390 C6 LIG 1 59.726 48.688 45.502 1.00 0.00 LIG
8526ATOM 1391 C7 LIG 1 61.950 49.278 44.802 1.00 0.00 LIG
8527ATOM 1392 C8 LIG 1 60.851 48.422 44.720 1.00 0.00 LIG
8528ATOM 1393 C9 LIG 1 59.788 52.050 48.110 1.00 0.00 LIG
8529ATOM 1394 C10 LIG 1 59.884 53.320 48.884 1.00 0.00 LIG
8530ATOM 1395 C11 LIG 1 58.762 53.896 49.524 1.00 0.00 LIG
8531ATOM 1396 C12 LIG 1 61.101 54.036 48.946 1.00 0.00 LIG
8532ATOM 1397 C13 LIG 1 58.848 55.122 50.184 1.00 0.00 LIG
8533ATOM 1398 C14 LIG 1 61.194 55.270 49.593 1.00 0.00 LIG
8534ATOM 1399 C15 LIG 1 60.060 55.801 50.199 1.00 0.00 LIG
8535ATOM 1400 O1 LIG 1 60.871 51.796 47.243 1.00 0.00 LIG
8536ATOM 1401 O2 LIG 1 63.068 49.009 44.047 1.00 0.00 LIG
8537ATOM 1402 O3 LIG 1 58.675 47.798 45.412 1.00 0.00 LIG
8538ATOM 1403 O4 LIG 1 57.561 49.389 47.312 1.00 0.00 LIG
8539ATOM 1404 O5 LIG 1 60.142 57.014 50.842 1.00 0.00 LIG
8540ATOM 1405 H1 LIG 1 57.903 51.402 48.912 1.00 0.00 LIG
8541ATOM 1406 H2 LIG 1 62.818 51.046 45.681 1.00 0.00 LIG
8542ATOM 1407 H3 LIG 1 60.873 47.553 44.070 1.00 0.00 LIG
8543ATOM 1408 H4 LIG 1 62.864 48.188 43.568 1.00 0.00 LIG
8544ATOM 1409 H5 LIG 1 58.028 48.115 46.072 1.00 0.00 LIG
8545ATOM 1410 H6 LIG 1 57.798 53.402 49.509 1.00 0.00 LIG
8546ATOM 1411 H7 LIG 1 61.998 53.637 48.485 1.00 0.00 LIG
8547ATOM 1412 H8 LIG 1 57.976 55.539 50.674 1.00 0.00 LIG
8548ATOM 1413 H9 LIG 1 62.142 55.791 49.628 1.00 0.00 LIG
8549ATOM 1414 H10 LIG 1 61.066 57.299 50.743 1.00 0.00 LIG
8550TER
8551REMARK Energy: 21.3562
8552REMARK SimpleFitness: 21.3562
8553REMARK FullFitness: -305.04492
8554REMARK InterFull: -22.1861
8555REMARK IntraFull: 14.7519
8556REMARK solvFull: -396.599
8557REMARK surfFull: 98.9883
8558REMARK extraFull: 0.0
8559REMARK deltaGcompsolvpol: -396.599
8560REMARK deltaGcompsolvnonpol: 98.9883
8561REMARK deltaGprotsolvpol: -399.086
8562REMARK deltaGprotsolvnonpol: 100.807
8563REMARK deltaGligsolvpol: -10.8126
8564REMARK deltaGligsolvnonpol: 6.2783
8565REMARK deltaGvdw: -22.1861
8566REMARK deltaGelec: 0.0
8567REMARK deltaG: -6.040846
8568REMARK Cluster: 24
8569REMARK ClusterRank: 2
8570ATOM 1385 C1 LIG 1 59.299 50.400 47.233 1.00 0.00 LIG
8571ATOM 1386 C2 LIG 1 59.919 51.497 48.020 1.00 0.00 LIG
8572ATOM 1387 C3 LIG 1 61.472 50.218 46.024 1.00 0.00 LIG
8573ATOM 1388 C4 LIG 1 60.150 49.745 46.196 1.00 0.00 LIG
8574ATOM 1389 C5 LIG 1 62.310 49.643 45.065 1.00 0.00 LIG
8575ATOM 1390 C6 LIG 1 59.693 48.678 45.391 1.00 0.00 LIG
8576ATOM 1391 C7 LIG 1 61.826 48.595 44.282 1.00 0.00 LIG
8577ATOM 1392 C8 LIG 1 60.529 48.103 44.432 1.00 0.00 LIG
8578ATOM 1393 C9 LIG 1 61.193 51.861 47.763 1.00 0.00 LIG
8579ATOM 1394 C10 LIG 1 61.831 52.949 48.525 1.00 0.00 LIG
8580ATOM 1395 C11 LIG 1 63.159 52.819 48.976 1.00 0.00 LIG
8581ATOM 1396 C12 LIG 1 61.155 54.164 48.756 1.00 0.00 LIG
8582ATOM 1397 C13 LIG 1 63.799 53.871 49.635 1.00 0.00 LIG
8583ATOM 1398 C14 LIG 1 61.786 55.217 49.419 1.00 0.00 LIG
8584ATOM 1399 C15 LIG 1 63.105 55.061 49.844 1.00 0.00 LIG
8585ATOM 1400 O1 LIG 1 62.014 51.259 46.794 1.00 0.00 LIG
8586ATOM 1401 O2 LIG 1 62.658 48.025 43.346 1.00 0.00 LIG
8587ATOM 1402 O3 LIG 1 58.431 48.137 45.529 1.00 0.00 LIG
8588ATOM 1403 O4 LIG 1 58.150 50.040 47.451 1.00 0.00 LIG
8589ATOM 1404 O5 LIG 1 63.722 56.095 50.511 1.00 0.00 LIG
8590ATOM 1405 H1 LIG 1 59.311 51.970 48.780 1.00 0.00 LIG
8591ATOM 1406 H2 LIG 1 63.325 50.001 44.932 1.00 0.00 LIG
8592ATOM 1407 H3 LIG 1 60.176 47.279 43.822 1.00 0.00 LIG
8593ATOM 1408 H4 LIG 1 62.142 47.304 42.945 1.00 0.00 LIG
8594ATOM 1409 H5 LIG 1 58.036 48.628 46.276 1.00 0.00 LIG
8595ATOM 1410 H6 LIG 1 63.701 51.892 48.819 1.00 0.00 LIG
8596ATOM 1411 H7 LIG 1 60.135 54.302 48.410 1.00 0.00 LIG
8597ATOM 1412 H8 LIG 1 64.820 53.752 49.979 1.00 0.00 LIG
8598ATOM 1413 H9 LIG 1 61.250 56.141 49.601 1.00 0.00 LIG
8599ATOM 1414 H10 LIG 1 64.597 55.754 50.761 1.00 0.00 LIG
8600TER
8601REMARK Energy: 19.2288
8602REMARK SimpleFitness: 19.2288
8603REMARK FullFitness: -304.539
8604REMARK InterFull: -25.7363
8605REMARK IntraFull: 15.0355
8606REMARK solvFull: -393.28
8607REMARK surfFull: 99.4418
8608REMARK extraFull: 0.0
8609REMARK deltaGcompsolvpol: -393.28
8610REMARK deltaGcompsolvnonpol: 99.4418
8611REMARK deltaGprotsolvpol: -399.086
8612REMARK deltaGprotsolvnonpol: 100.807
8613REMARK deltaGligsolvpol: -10.9727
8614REMARK deltaGligsolvnonpol: 6.2395
8615REMARK deltaGvdw: -25.7363
8616REMARK deltaGelec: 0.0
8617REMARK deltaG: -6.117202
8618REMARK Cluster: 24
8619REMARK ClusterRank: 3
8620ATOM 1385 C1 LIG 1 58.549 50.555 47.834 1.00 0.00 LIG
8621ATOM 1386 C2 LIG 1 58.853 51.781 48.616 1.00 0.00 LIG
8622ATOM 1387 C3 LIG 1 60.398 51.225 46.305 1.00 0.00 LIG
8623ATOM 1388 C4 LIG 1 59.393 50.285 46.634 1.00 0.00 LIG
8624ATOM 1389 C5 LIG 1 61.207 51.031 45.182 1.00 0.00 LIG
8625ATOM 1390 C6 LIG 1 59.216 49.154 45.807 1.00 0.00 LIG
8626ATOM 1391 C7 LIG 1 61.009 49.900 44.390 1.00 0.00 LIG
8627ATOM 1392 C8 LIG 1 60.023 48.958 44.685 1.00 0.00 LIG
8628ATOM 1393 C9 LIG 1 59.822 52.618 48.190 1.00 0.00 LIG
8629ATOM 1394 C10 LIG 1 60.149 53.846 48.947 1.00 0.00 LIG
8630ATOM 1395 C11 LIG 1 61.484 54.290 49.029 1.00 0.00 LIG
8631ATOM 1396 C12 LIG 1 59.152 54.604 49.597 1.00 0.00 LIG
8632ATOM 1397 C13 LIG 1 61.817 55.437 49.749 1.00 0.00 LIG
8633ATOM 1398 C14 LIG 1 59.479 55.751 50.323 1.00 0.00 LIG
8634ATOM 1399 C15 LIG 1 60.809 56.156 50.386 1.00 0.00 LIG
8635ATOM 1400 O1 LIG 1 60.627 52.386 47.059 1.00 0.00 LIG
8636ATOM 1401 O2 LIG 1 61.807 49.712 43.285 1.00 0.00 LIG
8637ATOM 1402 O3 LIG 1 58.252 48.199 46.057 1.00 0.00 LIG
8638ATOM 1403 O4 LIG 1 57.605 49.841 48.137 1.00 0.00 LIG
8639ATOM 1404 O5 LIG 1 61.147 57.261 51.135 1.00 0.00 LIG
8640ATOM 1405 H1 LIG 1 58.248 51.972 49.494 1.00 0.00 LIG
8641ATOM 1406 H2 LIG 1 61.977 51.751 44.926 1.00 0.00 LIG
8642ATOM 1407 H3 LIG 1 59.883 48.085 44.056 1.00 0.00 LIG
8643ATOM 1408 H4 LIG 1 61.500 48.881 42.884 1.00 0.00 LIG
8644ATOM 1409 H5 LIG 1 57.852 48.470 46.906 1.00 0.00 LIG
8645ATOM 1410 H6 LIG 1 62.279 53.731 48.547 1.00 0.00 LIG
8646ATOM 1411 H7 LIG 1 58.111 54.303 49.546 1.00 0.00 LIG
8647ATOM 1412 H8 LIG 1 62.852 55.753 49.823 1.00 0.00 LIG
8648ATOM 1413 H9 LIG 1 58.706 56.304 50.842 1.00 0.00 LIG
8649ATOM 1414 H10 LIG 1 60.311 57.604 51.495 1.00 0.00 LIG
8650TER
8651REMARK Energy: 22.4697
8652REMARK SimpleFitness: 22.4697
8653REMARK FullFitness: -304.2519
8654REMARK InterFull: -21.4729
8655REMARK IntraFull: 15.033
8656REMARK solvFull: -396.826
8657REMARK surfFull: 99.014
8658REMARK extraFull: 0.0
8659REMARK deltaGcompsolvpol: -396.826
8660REMARK deltaGcompsolvnonpol: 99.014
8661REMARK deltaGprotsolvpol: -399.086
8662REMARK deltaGprotsolvnonpol: 100.807
8663REMARK deltaGligsolvpol: -10.825
8664REMARK deltaGligsolvnonpol: 6.29029
8665REMARK deltaGvdw: -21.4729
8666REMARK deltaGelec: 0.0
8667REMARK deltaG: -5.985213
8668REMARK Cluster: 24
8669REMARK ClusterRank: 4
8670ATOM 1385 C1 LIG 1 59.162 50.060 46.843 1.00 0.00 LIG
8671ATOM 1386 C2 LIG 1 59.699 51.205 47.627 1.00 0.00 LIG
8672ATOM 1387 C3 LIG 1 61.419 49.881 45.801 1.00 0.00 LIG
8673ATOM 1388 C4 LIG 1 60.085 49.418 45.859 1.00 0.00 LIG
8674ATOM 1389 C5 LIG 1 62.319 49.336 44.879 1.00 0.00 LIG
8675ATOM 1390 C6 LIG 1 59.675 48.397 44.977 1.00 0.00 LIG
8676ATOM 1391 C7 LIG 1 61.876 48.344 44.006 1.00 0.00 LIG
8677ATOM 1392 C8 LIG 1 60.567 47.863 44.041 1.00 0.00 LIG
8678ATOM 1393 C9 LIG 1 61.001 51.537 47.501 1.00 0.00 LIG
8679ATOM 1394 C10 LIG 1 61.590 52.611 48.321 1.00 0.00 LIG
8680ATOM 1395 C11 LIG 1 62.866 52.441 48.893 1.00 0.00 LIG
8681ATOM 1396 C12 LIG 1 60.960 53.868 48.437 1.00 0.00 LIG
8682ATOM 1397 C13 LIG 1 63.509 53.497 49.541 1.00 0.00 LIG
8683ATOM 1398 C14 LIG 1 61.596 54.929 49.089 1.00 0.00 LIG
8684ATOM 1399 C15 LIG 1 62.868 54.732 49.625 1.00 0.00 LIG
8685ATOM 1400 O1 LIG 1 61.908 50.893 46.639 1.00 0.00 LIG
8686ATOM 1401 O2 LIG 1 62.759 47.829 43.084 1.00 0.00 LIG
8687ATOM 1402 O3 LIG 1 58.394 47.887 44.983 1.00 0.00 LIG
8688ATOM 1403 O4 LIG 1 58.026 49.648 47.027 1.00 0.00 LIG
8689ATOM 1404 O5 LIG 1 63.498 55.774 50.267 1.00 0.00 LIG
8690ATOM 1405 H1 LIG 1 59.022 51.709 48.305 1.00 0.00 LIG
8691ATOM 1406 H2 LIG 1 63.345 49.686 44.837 1.00 0.00 LIG
8692ATOM 1407 H3 LIG 1 60.245 47.086 43.356 1.00 0.00 LIG
8693ATOM 1408 H4 LIG 1 62.255 47.161 42.588 1.00 0.00 LIG
8694ATOM 1409 H5 LIG 1 57.938 48.363 45.705 1.00 0.00 LIG
8695ATOM 1410 H6 LIG 1 63.371 51.482 48.825 1.00 0.00 LIG
8696ATOM 1411 H7 LIG 1 59.980 54.036 47.999 1.00 0.00 LIG
8697ATOM 1412 H8 LIG 1 64.496 53.347 49.965 1.00 0.00 LIG
8698ATOM 1413 H9 LIG 1 61.108 55.894 49.167 1.00 0.00 LIG
8699ATOM 1414 H10 LIG 1 64.337 55.405 50.591 1.00 0.00 LIG
8700TER
8701REMARK Energy: 20.5556
8702REMARK SimpleFitness: 20.5556
8703REMARK FullFitness: -303.8366
8704REMARK InterFull: -25.0062
8705REMARK IntraFull: 14.9762
8706REMARK solvFull: -392.819
8707REMARK surfFull: 99.0124
8708REMARK extraFull: 0.0
8709REMARK deltaGcompsolvpol: -392.819
8710REMARK deltaGcompsolvnonpol: 99.0124
8711REMARK deltaGprotsolvpol: -399.086
8712REMARK deltaGprotsolvnonpol: 100.807
8713REMARK deltaGligsolvpol: -10.9339
8714REMARK deltaGligsolvnonpol: 6.27754
8715REMARK deltaGvdw: -25.0062
8716REMARK deltaGelec: 0.0
8717REMARK deltaG: -6.0665164
8718REMARK Cluster: 24
8719REMARK ClusterRank: 5
8720ATOM 1385 C1 LIG 1 59.044 50.669 47.882 1.00 0.00 LIG
8721ATOM 1386 C2 LIG 1 59.793 51.729 48.607 1.00 0.00 LIG
8722ATOM 1387 C3 LIG 1 61.029 50.473 46.384 1.00 0.00 LIG
8723ATOM 1388 C4 LIG 1 59.722 50.041 46.708 1.00 0.00 LIG
8724ATOM 1389 C5 LIG 1 61.729 49.881 45.329 1.00 0.00 LIG
8725ATOM 1390 C6 LIG 1 59.137 49.003 45.951 1.00 0.00 LIG
8726ATOM 1391 C7 LIG 1 61.121 48.858 44.600 1.00 0.00 LIG
8727ATOM 1392 C8 LIG 1 59.833 48.410 44.896 1.00 0.00 LIG
8728ATOM 1393 C9 LIG 1 61.022 52.083 48.176 1.00 0.00 LIG
8729ATOM 1394 C10 LIG 1 61.771 53.162 48.846 1.00 0.00 LIG
8730ATOM 1395 C11 LIG 1 63.149 53.020 49.101 1.00 0.00 LIG
8731ATOM 1396 C12 LIG 1 61.144 54.379 49.178 1.00 0.00 LIG
8732ATOM 1397 C13 LIG 1 63.883 54.062 49.671 1.00 0.00 LIG
8733ATOM 1398 C14 LIG 1 61.870 55.422 49.757 1.00 0.00 LIG
8734ATOM 1399 C15 LIG 1 63.234 55.253 49.991 1.00 0.00 LIG
8735ATOM 1400 O1 LIG 1 61.693 51.484 47.096 1.00 0.00 LIG
8736ATOM 1401 O2 LIG 1 61.819 48.267 43.572 1.00 0.00 LIG
8737ATOM 1402 O3 LIG 1 57.892 48.488 46.248 1.00 0.00 LIG
8738ATOM 1403 O4 LIG 1 57.928 50.330 48.248 1.00 0.00 LIG
8739ATOM 1404 O5 LIG 1 63.949 56.270 50.582 1.00 0.00 LIG
8740ATOM 1405 H1 LIG 1 59.306 52.197 49.453 1.00 0.00 LIG
8741ATOM 1406 H2 LIG 1 62.734 50.206 45.081 1.00 0.00 LIG
8742ATOM 1407 H3 LIG 1 59.383 47.602 44.329 1.00 0.00 LIG
8743ATOM 1408 H4 LIG 1 61.228 47.581 43.219 1.00 0.00 LIG
8744ATOM 1409 H5 LIG 1 57.618 48.964 47.055 1.00 0.00 LIG
8745ATOM 1410 H6 LIG 1 63.656 52.090 48.861 1.00 0.00 LIG
8746ATOM 1411 H7 LIG 1 60.086 54.525 48.984 1.00 0.00 LIG
8747ATOM 1412 H8 LIG 1 64.941 53.937 49.869 1.00 0.00 LIG
8748ATOM 1413 H9 LIG 1 61.367 56.345 50.022 1.00 0.00 LIG
8749ATOM 1414 H10 LIG 1 63.294 56.961 50.781 1.00 0.00 LIG
8750TER
8751REMARK Energy: 23.3711
8752REMARK SimpleFitness: 23.3711
8753REMARK FullFitness: -301.4961
8754REMARK InterFull: -23.5656
8755REMARK IntraFull: 15.6232
8756REMARK solvFull: -392.563
8757REMARK surfFull: 99.0093
8758REMARK extraFull: 0.0
8759REMARK deltaGcompsolvpol: -392.563
8760REMARK deltaGcompsolvnonpol: 99.0093
8761REMARK deltaGprotsolvpol: -399.086
8762REMARK deltaGprotsolvnonpol: 100.807
8763REMARK deltaGligsolvpol: -10.8179
8764REMARK deltaGligsolvnonpol: 6.19215
8765REMARK deltaGvdw: -23.5656
8766REMARK deltaGelec: 0.0
8767REMARK deltaG: -5.913882
8768REMARK Cluster: 24
8769REMARK ClusterRank: 6
8770ATOM 1385 C1 LIG 1 59.381 50.757 47.859 1.00 0.00 LIG
8771ATOM 1386 C2 LIG 1 60.443 51.674 48.352 1.00 0.00 LIG
8772ATOM 1387 C3 LIG 1 60.925 50.193 45.989 1.00 0.00 LIG
8773ATOM 1388 C4 LIG 1 59.677 49.986 46.617 1.00 0.00 LIG
8774ATOM 1389 C5 LIG 1 61.284 49.448 44.862 1.00 0.00 LIG
8775ATOM 1390 C6 LIG 1 58.801 49.012 46.091 1.00 0.00 LIG
8776ATOM 1391 C7 LIG 1 60.394 48.494 44.367 1.00 0.00 LIG
8777ATOM 1392 C8 LIG 1 59.154 48.265 44.966 1.00 0.00 LIG
8778ATOM 1393 C9 LIG 1 61.566 51.860 47.623 1.00 0.00 LIG
8779ATOM 1394 C10 LIG 1 62.575 52.896 47.985 1.00 0.00 LIG
8780ATOM 1395 C11 LIG 1 62.265 53.977 48.843 1.00 0.00 LIG
8781ATOM 1396 C12 LIG 1 63.848 52.905 47.371 1.00 0.00 LIG
8782ATOM 1397 C13 LIG 1 63.163 55.025 49.050 1.00 0.00 LIG
8783ATOM 1398 C14 LIG 1 64.746 53.958 47.556 1.00 0.00 LIG
8784ATOM 1399 C15 LIG 1 64.385 55.014 48.386 1.00 0.00 LIG
8785ATOM 1400 O1 LIG 1 61.858 51.133 46.450 1.00 0.00 LIG
8786ATOM 1401 O2 LIG 1 60.753 47.754 43.265 1.00 0.00 LIG
8787ATOM 1402 O3 LIG 1 57.581 48.730 46.672 1.00 0.00 LIG
8788ATOM 1403 O4 LIG 1 58.319 50.645 48.456 1.00 0.00 LIG
8789ATOM 1404 O5 LIG 1 65.242 56.081 48.527 1.00 0.00 LIG
8790ATOM 1405 H1 LIG 1 60.226 52.216 49.263 1.00 0.00 LIG
8791ATOM 1406 H2 LIG 1 62.242 49.603 44.379 1.00 0.00 LIG
8792ATOM 1407 H3 LIG 1 58.479 47.513 44.573 1.00 0.00 LIG
8793ATOM 1408 H4 LIG 1 60.000 47.161 43.098 1.00 0.00 LIG
8794ATOM 1409 H5 LIG 1 57.557 49.291 47.472 1.00 0.00 LIG
8795ATOM 1410 H6 LIG 1 61.306 54.031 49.345 1.00 0.00 LIG
8796ATOM 1411 H7 LIG 1 64.147 52.093 46.717 1.00 0.00 LIG
8797ATOM 1412 H8 LIG 1 62.898 55.847 49.705 1.00 0.00 LIG
8798ATOM 1413 H9 LIG 1 65.703 53.949 47.046 1.00 0.00 LIG
8799ATOM 1414 H10 LIG 1 66.002 55.869 47.957 1.00 0.00 LIG
8800TER
8801REMARK Energy: 25.4608
8802REMARK SimpleFitness: 25.4608
8803REMARK FullFitness: -299.4451
8804REMARK InterFull: -22.6284
8805REMARK IntraFull: 17.5005
8806REMARK solvFull: -393.482
8807REMARK surfFull: 99.1648
8808REMARK extraFull: 0.0
8809REMARK deltaGcompsolvpol: -393.482
8810REMARK deltaGcompsolvnonpol: 99.1648
8811REMARK deltaGprotsolvpol: -399.086
8812REMARK deltaGprotsolvnonpol: 100.807
8813REMARK deltaGligsolvpol: -11.2356
8814REMARK deltaGligsolvnonpol: 6.37874
8815REMARK deltaGvdw: -22.6284
8816REMARK deltaGelec: 0.0
8817REMARK deltaG: -5.858844
8818REMARK Cluster: 24
8819REMARK ClusterRank: 7
8820ATOM 1385 C1 LIG 1 59.003 50.155 47.017 1.00 0.00 LIG
8821ATOM 1386 C2 LIG 1 59.653 51.264 47.763 1.00 0.00 LIG
8822ATOM 1387 C3 LIG 1 60.637 50.574 45.192 1.00 0.00 LIG
8823ATOM 1388 C4 LIG 1 59.667 49.715 45.756 1.00 0.00 LIG
8824ATOM 1389 C5 LIG 1 61.144 50.325 43.914 1.00 0.00 LIG
8825ATOM 1390 C6 LIG 1 59.260 48.575 45.038 1.00 0.00 LIG
8826ATOM 1391 C7 LIG 1 60.694 49.205 43.213 1.00 0.00 LIG
8827ATOM 1392 C8 LIG 1 59.768 48.316 43.763 1.00 0.00 LIG
8828ATOM 1393 C9 LIG 1 60.718 51.876 47.207 1.00 0.00 LIG
8829ATOM 1394 C10 LIG 1 61.585 52.738 48.014 1.00 0.00 LIG
8830ATOM 1395 C11 LIG 1 61.912 54.027 47.562 1.00 0.00 LIG
8831ATOM 1396 C12 LIG 1 62.193 52.242 49.184 1.00 0.00 LIG
8832ATOM 1397 C13 LIG 1 62.817 54.814 48.275 1.00 0.00 LIG
8833ATOM 1398 C14 LIG 1 63.102 53.027 49.894 1.00 0.00 LIG
8834ATOM 1399 C15 LIG 1 63.393 54.310 49.437 1.00 0.00 LIG
8835ATOM 1400 O1 LIG 1 61.164 51.672 45.890 1.00 0.00 LIG
8836ATOM 1401 O2 LIG 1 61.199 48.956 41.958 1.00 0.00 LIG
8837ATOM 1402 O3 LIG 1 58.427 47.628 45.593 1.00 0.00 LIG
8838ATOM 1403 O4 LIG 1 57.976 49.631 47.426 1.00 0.00 LIG
8839ATOM 1404 O5 LIG 1 64.253 55.103 50.159 1.00 0.00 LIG
8840ATOM 1405 H1 LIG 1 59.307 51.470 48.768 1.00 0.00 LIG
8841ATOM 1406 H2 LIG 1 61.886 50.984 43.476 1.00 0.00 LIG
8842ATOM 1407 H3 LIG 1 59.457 47.431 43.219 1.00 0.00 LIG
8843ATOM 1408 H4 LIG 1 60.759 48.142 41.660 1.00 0.00 LIG
8844ATOM 1409 H5 LIG 1 58.202 47.982 46.476 1.00 0.00 LIG
8845ATOM 1410 H6 LIG 1 61.461 54.426 46.658 1.00 0.00 LIG
8846ATOM 1411 H7 LIG 1 61.972 51.240 49.539 1.00 0.00 LIG
8847ATOM 1412 H8 LIG 1 63.067 55.805 47.924 1.00 0.00 LIG
8848ATOM 1413 H9 LIG 1 63.566 52.639 50.793 1.00 0.00 LIG
8849ATOM 1414 H10 LIG 1 64.480 54.577 50.944 1.00 0.00 LIG
8850TER
8851REMARK Energy: 19.2248
8852REMARK SimpleFitness: 19.2248
8853REMARK FullFitness: -306.65143
8854REMARK InterFull: -27.1568
8855REMARK IntraFull: 14.9494
8856REMARK solvFull: -393.321
8857REMARK surfFull: 98.877
8858REMARK extraFull: 0.0
8859REMARK deltaGcompsolvpol: -393.321
8860REMARK deltaGcompsolvnonpol: 98.877
8861REMARK deltaGprotsolvpol: -399.086
8862REMARK deltaGprotsolvnonpol: 100.807
8863REMARK deltaGligsolvpol: -10.9266
8864REMARK deltaGligsolvnonpol: 6.27692
8865REMARK deltaGvdw: -27.1568
8866REMARK deltaGelec: 0.0
8867REMARK deltaG: -6.313883
8868REMARK Cluster: 25
8869REMARK ClusterRank: 0
8870ATOM 1385 C1 LIG 1 60.070 54.789 48.996 1.00 0.00 LIG
8871ATOM 1386 C2 LIG 1 60.418 53.643 48.114 1.00 0.00 LIG
8872ATOM 1387 C3 LIG 1 62.507 54.964 49.507 1.00 0.00 LIG
8873ATOM 1388 C4 LIG 1 61.196 55.456 49.713 1.00 0.00 LIG
8874ATOM 1389 C5 LIG 1 63.591 55.531 50.185 1.00 0.00 LIG
8875ATOM 1390 C6 LIG 1 61.002 56.520 50.618 1.00 0.00 LIG
8876ATOM 1391 C7 LIG 1 63.362 56.581 51.076 1.00 0.00 LIG
8877ATOM 1392 C8 LIG 1 62.080 57.082 51.306 1.00 0.00 LIG
8878ATOM 1393 C9 LIG 1 61.705 53.247 48.021 1.00 0.00 LIG
8879ATOM 1394 C10 LIG 1 62.063 52.039 47.255 1.00 0.00 LIG
8880ATOM 1395 C11 LIG 1 62.982 51.110 47.782 1.00 0.00 LIG
8881ATOM 1396 C12 LIG 1 61.552 51.824 45.959 1.00 0.00 LIG
8882ATOM 1397 C13 LIG 1 63.387 50.001 47.036 1.00 0.00 LIG
8883ATOM 1398 C14 LIG 1 61.953 50.717 45.207 1.00 0.00 LIG
8884ATOM 1399 C15 LIG 1 62.869 49.821 45.755 1.00 0.00 LIG
8885ATOM 1400 O1 LIG 1 62.784 53.876 48.666 1.00 0.00 LIG
8886ATOM 1401 O2 LIG 1 64.423 57.132 51.756 1.00 0.00 LIG
8887ATOM 1402 O3 LIG 1 59.754 57.028 50.896 1.00 0.00 LIG
8888ATOM 1403 O4 LIG 1 58.908 55.135 49.154 1.00 0.00 LIG
8889ATOM 1404 O5 LIG 1 63.278 48.738 45.012 1.00 0.00 LIG
8890ATOM 1405 H1 LIG 1 59.605 53.136 47.608 1.00 0.00 LIG
8891ATOM 1406 H2 LIG 1 64.594 55.148 50.034 1.00 0.00 LIG
8892ATOM 1407 H3 LIG 1 61.918 57.892 52.010 1.00 0.00 LIG
8893ATOM 1408 H4 LIG 1 64.036 57.825 52.319 1.00 0.00 LIG
8894ATOM 1409 H5 LIG 1 59.144 56.515 50.330 1.00 0.00 LIG
8895ATOM 1410 H6 LIG 1 63.386 51.241 48.781 1.00 0.00 LIG
8896ATOM 1411 H7 LIG 1 60.850 52.526 45.522 1.00 0.00 LIG
8897ATOM 1412 H8 LIG 1 64.094 49.292 47.451 1.00 0.00 LIG
8898ATOM 1413 H9 LIG 1 61.557 50.568 44.209 1.00 0.00 LIG
8899ATOM 1414 H10 LIG 1 62.793 48.804 44.172 1.00 0.00 LIG
8900TER
8901REMARK Energy: 18.8876
8902REMARK SimpleFitness: 18.8876
8903REMARK FullFitness: -306.5367
8904REMARK InterFull: -28.7112
8905REMARK IntraFull: 14.8297
8906REMARK solvFull: -391.519
8907REMARK surfFull: 98.8638
8908REMARK extraFull: 0.0
8909REMARK deltaGcompsolvpol: -391.519
8910REMARK deltaGcompsolvnonpol: 98.8638
8911REMARK deltaGprotsolvpol: -399.086
8912REMARK deltaGprotsolvnonpol: 100.807
8913REMARK deltaGligsolvpol: -10.7941
8914REMARK deltaGligsolvnonpol: 6.27909
8915REMARK deltaGvdw: -28.7112
8916REMARK deltaGelec: 0.0
8917REMARK deltaG: -6.36021
8918REMARK Cluster: 25
8919REMARK ClusterRank: 1
8920ATOM 1385 C1 LIG 1 60.057 54.787 49.001 1.00 0.00 LIG
8921ATOM 1386 C2 LIG 1 60.397 53.640 48.117 1.00 0.00 LIG
8922ATOM 1387 C3 LIG 1 62.497 54.954 49.501 1.00 0.00 LIG
8923ATOM 1388 C4 LIG 1 61.189 55.451 49.711 1.00 0.00 LIG
8924ATOM 1389 C5 LIG 1 63.586 55.518 50.174 1.00 0.00 LIG
8925ATOM 1390 C6 LIG 1 61.002 56.516 50.616 1.00 0.00 LIG
8926ATOM 1391 C7 LIG 1 63.363 56.568 51.067 1.00 0.00 LIG
8927ATOM 1392 C8 LIG 1 62.085 57.073 51.302 1.00 0.00 LIG
8928ATOM 1393 C9 LIG 1 61.682 53.239 48.019 1.00 0.00 LIG
8929ATOM 1394 C10 LIG 1 62.031 52.030 47.251 1.00 0.00 LIG
8930ATOM 1395 C11 LIG 1 61.520 51.825 45.954 1.00 0.00 LIG
8931ATOM 1396 C12 LIG 1 62.937 51.089 47.778 1.00 0.00 LIG
8932ATOM 1397 C13 LIG 1 61.909 50.715 45.201 1.00 0.00 LIG
8933ATOM 1398 C14 LIG 1 63.331 49.977 47.030 1.00 0.00 LIG
8934ATOM 1399 C15 LIG 1 62.812 49.806 45.748 1.00 0.00 LIG
8935ATOM 1400 O1 LIG 1 62.766 53.863 48.661 1.00 0.00 LIG
8936ATOM 1401 O2 LIG 1 64.429 57.115 51.743 1.00 0.00 LIG
8937ATOM 1402 O3 LIG 1 59.756 57.031 50.898 1.00 0.00 LIG
8938ATOM 1403 O4 LIG 1 58.897 55.132 49.171 1.00 0.00 LIG
8939ATOM 1404 O5 LIG 1 63.201 48.720 44.999 1.00 0.00 LIG
8940ATOM 1405 H1 LIG 1 59.580 53.135 47.616 1.00 0.00 LIG
8941ATOM 1406 H2 LIG 1 64.587 55.131 50.020 1.00 0.00 LIG
8942ATOM 1407 H3 LIG 1 61.927 57.881 52.009 1.00 0.00 LIG
8943ATOM 1408 H4 LIG 1 64.046 57.809 52.307 1.00 0.00 LIG
8944ATOM 1409 H5 LIG 1 59.143 56.521 50.333 1.00 0.00 LIG
8945ATOM 1410 H6 LIG 1 60.826 52.535 45.517 1.00 0.00 LIG
8946ATOM 1411 H7 LIG 1 63.339 51.214 48.778 1.00 0.00 LIG
8947ATOM 1412 H8 LIG 1 61.515 50.566 44.202 1.00 0.00 LIG
8948ATOM 1413 H9 LIG 1 64.027 49.261 47.452 1.00 0.00 LIG
8949ATOM 1414 H10 LIG 1 63.801 48.212 45.571 1.00 0.00 LIG
8950TER
8951REMARK Energy: 18.9336
8952REMARK SimpleFitness: 18.9336
8953REMARK FullFitness: -306.4933
8954REMARK InterFull: -28.8148
8955REMARK IntraFull: 14.7506
8956REMARK solvFull: -391.189
8957REMARK surfFull: 98.7599
8958REMARK extraFull: 0.0
8959REMARK deltaGcompsolvpol: -391.189
8960REMARK deltaGcompsolvnonpol: 98.7599
8961REMARK deltaGprotsolvpol: -399.086
8962REMARK deltaGprotsolvnonpol: 100.807
8963REMARK deltaGligsolvpol: -10.7868
8964REMARK deltaGligsolvnonpol: 6.26545
8965REMARK deltaGvdw: -28.8148
8966REMARK deltaGelec: 0.0
8967REMARK deltaG: -6.358798
8968REMARK Cluster: 25
8969REMARK ClusterRank: 2
8970ATOM 1385 C1 LIG 1 59.950 54.802 48.983 1.00 0.00 LIG
8971ATOM 1386 C2 LIG 1 60.248 53.673 48.064 1.00 0.00 LIG
8972ATOM 1387 C3 LIG 1 62.405 54.922 49.420 1.00 0.00 LIG
8973ATOM 1388 C4 LIG 1 61.110 55.434 49.675 1.00 0.00 LIG
8974ATOM 1389 C5 LIG 1 63.520 55.461 50.073 1.00 0.00 LIG
8975ATOM 1390 C6 LIG 1 60.963 56.489 50.598 1.00 0.00 LIG
8976ATOM 1391 C7 LIG 1 63.336 56.503 50.985 1.00 0.00 LIG
8977ATOM 1392 C8 LIG 1 62.071 57.023 51.260 1.00 0.00 LIG
8978ATOM 1393 C9 LIG 1 61.523 53.257 47.915 1.00 0.00 LIG
8979ATOM 1394 C10 LIG 1 61.828 52.058 47.108 1.00 0.00 LIG
8980ATOM 1395 C11 LIG 1 61.213 51.847 45.857 1.00 0.00 LIG
8981ATOM 1396 C12 LIG 1 62.763 51.109 47.567 1.00 0.00 LIG
8982ATOM 1397 C13 LIG 1 61.517 50.719 45.091 1.00 0.00 LIG
8983ATOM 1398 C14 LIG 1 63.074 49.980 46.805 1.00 0.00 LIG
8984ATOM 1399 C15 LIG 1 62.444 49.799 45.575 1.00 0.00 LIG
8985ATOM 1400 O1 LIG 1 62.634 53.845 48.548 1.00 0.00 LIG
8986ATOM 1401 O2 LIG 1 64.425 57.030 51.638 1.00 0.00 LIG
8987ATOM 1402 O3 LIG 1 59.733 57.014 50.926 1.00 0.00 LIG
8988ATOM 1403 O4 LIG 1 58.799 55.161 49.189 1.00 0.00 LIG
8989ATOM 1404 O5 LIG 1 62.740 48.689 44.818 1.00 0.00 LIG
8990ATOM 1405 H1 LIG 1 59.410 53.197 47.570 1.00 0.00 LIG
8991ATOM 1406 H2 LIG 1 64.512 55.064 49.885 1.00 0.00 LIG
8992ATOM 1407 H3 LIG 1 61.944 57.826 51.979 1.00 0.00 LIG
8993ATOM 1408 H4 LIG 1 64.065 57.720 52.221 1.00 0.00 LIG
8994ATOM 1409 H5 LIG 1 59.095 56.518 50.375 1.00 0.00 LIG
8995ATOM 1410 H6 LIG 1 60.496 52.562 45.468 1.00 0.00 LIG
8996ATOM 1411 H7 LIG 1 63.248 51.235 48.529 1.00 0.00 LIG
8997ATOM 1412 H8 LIG 1 61.037 50.564 44.131 1.00 0.00 LIG
8998ATOM 1413 H9 LIG 1 63.791 49.256 47.176 1.00 0.00 LIG
8999ATOM 1414 H10 LIG 1 63.374 48.176 45.348 1.00 0.00 LIG
9000TER
9001REMARK Energy: 19.0736
9002REMARK SimpleFitness: 19.0736
9003REMARK FullFitness: -306.37592
9004REMARK InterFull: -28.7002
9005REMARK IntraFull: 14.7766
9006REMARK solvFull: -391.134
9007REMARK surfFull: 98.6817
9008REMARK extraFull: 0.0
9009REMARK deltaGcompsolvpol: -391.134
9010REMARK deltaGcompsolvnonpol: 98.6817
9011REMARK deltaGprotsolvpol: -399.086
9012REMARK deltaGprotsolvnonpol: 100.807
9013REMARK deltaGligsolvpol: -10.7896
9014REMARK deltaGligsolvnonpol: 6.25084
9015REMARK deltaGvdw: -28.7002
9016REMARK deltaGelec: 0.0
9017REMARK deltaG: -6.3504357
9018REMARK Cluster: 25
9019REMARK ClusterRank: 3
9020ATOM 1385 C1 LIG 1 59.827 54.803 48.987 1.00 0.00 LIG
9021ATOM 1386 C2 LIG 1 60.073 53.669 48.059 1.00 0.00 LIG
9022ATOM 1387 C3 LIG 1 62.295 54.870 49.352 1.00 0.00 LIG
9023ATOM 1388 C4 LIG 1 61.021 55.414 49.640 1.00 0.00 LIG
9024ATOM 1389 C5 LIG 1 63.439 55.373 49.985 1.00 0.00 LIG
9025ATOM 1390 C6 LIG 1 60.923 56.467 50.573 1.00 0.00 LIG
9026ATOM 1391 C7 LIG 1 63.301 56.413 50.910 1.00 0.00 LIG
9027ATOM 1392 C8 LIG 1 62.058 56.966 51.214 1.00 0.00 LIG
9028ATOM 1393 C9 LIG 1 61.335 53.230 47.865 1.00 0.00 LIG
9029ATOM 1394 C10 LIG 1 61.589 52.030 47.039 1.00 0.00 LIG
9030ATOM 1395 C11 LIG 1 60.877 51.801 45.843 1.00 0.00 LIG
9031ATOM 1396 C12 LIG 1 62.574 51.096 47.422 1.00 0.00 LIG
9032ATOM 1397 C13 LIG 1 61.130 50.671 45.062 1.00 0.00 LIG
9033ATOM 1398 C14 LIG 1 62.837 49.968 46.642 1.00 0.00 LIG
9034ATOM 1399 C15 LIG 1 62.107 49.768 45.472 1.00 0.00 LIG
9035ATOM 1400 O1 LIG 1 62.476 53.796 48.466 1.00 0.00 LIG
9036ATOM 1401 O2 LIG 1 64.414 56.903 51.549 1.00 0.00 LIG
9037ATOM 1402 O3 LIG 1 59.716 57.024 50.928 1.00 0.00 LIG
9038ATOM 1403 O4 LIG 1 58.691 55.180 49.233 1.00 0.00 LIG
9039ATOM 1404 O5 LIG 1 62.354 48.654 44.702 1.00 0.00 LIG
9040ATOM 1405 H1 LIG 1 59.209 53.212 47.594 1.00 0.00 LIG
9041ATOM 1406 H2 LIG 1 64.415 54.951 49.775 1.00 0.00 LIG
9042ATOM 1407 H3 LIG 1 61.968 57.767 51.941 1.00 0.00 LIG
9043ATOM 1408 H4 LIG 1 64.083 57.597 52.145 1.00 0.00 LIG
9044ATOM 1409 H5 LIG 1 59.054 56.549 50.388 1.00 0.00 LIG
9045ATOM 1410 H6 LIG 1 60.120 52.503 45.508 1.00 0.00 LIG
9046ATOM 1411 H7 LIG 1 63.136 51.235 48.340 1.00 0.00 LIG
9047ATOM 1412 H8 LIG 1 60.573 50.502 44.147 1.00 0.00 LIG
9048ATOM 1413 H9 LIG 1 63.594 49.258 46.957 1.00 0.00 LIG
9049ATOM 1414 H10 LIG 1 63.044 48.158 45.176 1.00 0.00 LIG
9050TER
9051REMARK Energy: 20.1993
9052REMARK SimpleFitness: 20.1993
9053REMARK FullFitness: -306.21298
9054REMARK InterFull: -26.6821
9055REMARK IntraFull: 15.2752
9056REMARK solvFull: -393.806
9057REMARK surfFull: 98.9999
9058REMARK extraFull: 0.0
9059REMARK deltaGcompsolvpol: -393.806
9060REMARK deltaGcompsolvnonpol: 98.9999
9061REMARK deltaGprotsolvpol: -399.086
9062REMARK deltaGprotsolvnonpol: 100.807
9063REMARK deltaGligsolvpol: -10.8009
9064REMARK deltaGligsolvnonpol: 6.34686
9065REMARK deltaGvdw: -26.6821
9066REMARK deltaGelec: 0.0
9067REMARK deltaG: -6.30134
9068REMARK Cluster: 25
9069REMARK ClusterRank: 4
9070ATOM 1385 C1 LIG 1 58.944 54.335 48.641 1.00 0.00 LIG
9071ATOM 1386 C2 LIG 1 58.887 53.225 47.655 1.00 0.00 LIG
9072ATOM 1387 C3 LIG 1 61.428 54.172 48.483 1.00 0.00 LIG
9073ATOM 1388 C4 LIG 1 60.298 54.797 49.064 1.00 0.00 LIG
9074ATOM 1389 C5 LIG 1 62.718 54.525 48.891 1.00 0.00 LIG
9075ATOM 1390 C6 LIG 1 60.492 55.783 50.053 1.00 0.00 LIG
9076ATOM 1391 C7 LIG 1 62.872 55.496 49.879 1.00 0.00 LIG
9077ATOM 1392 C8 LIG 1 61.777 56.137 50.462 1.00 0.00 LIG
9078ATOM 1393 C9 LIG 1 60.037 52.706 47.182 1.00 0.00 LIG
9079ATOM 1394 C10 LIG 1 60.006 51.576 46.249 1.00 0.00 LIG
9080ATOM 1395 C11 LIG 1 59.453 50.341 46.636 1.00 0.00 LIG
9081ATOM 1396 C12 LIG 1 60.530 51.717 44.952 1.00 0.00 LIG
9082ATOM 1397 C13 LIG 1 59.418 49.268 45.741 1.00 0.00 LIG
9083ATOM 1398 C14 LIG 1 60.492 50.649 44.051 1.00 0.00 LIG
9084ATOM 1399 C15 LIG 1 59.936 49.436 44.458 1.00 0.00 LIG
9085ATOM 1400 O1 LIG 1 61.323 53.164 47.510 1.00 0.00 LIG
9086ATOM 1401 O2 LIG 1 64.138 55.841 50.288 1.00 0.00 LIG
9087ATOM 1402 O3 LIG 1 59.444 56.413 50.692 1.00 0.00 LIG
9088ATOM 1403 O4 LIG 1 57.922 54.808 49.115 1.00 0.00 LIG
9089ATOM 1404 O5 LIG 1 59.896 48.381 43.577 1.00 0.00 LIG
9090ATOM 1405 H1 LIG 1 57.912 52.856 47.370 1.00 0.00 LIG
9091ATOM 1406 H2 LIG 1 63.586 54.043 48.454 1.00 0.00 LIG
9092ATOM 1407 H3 LIG 1 61.919 56.890 51.230 1.00 0.00 LIG
9093ATOM 1408 H4 LIG 1 64.007 56.511 50.982 1.00 0.00 LIG
9094ATOM 1409 H5 LIG 1 58.642 56.041 50.275 1.00 0.00 LIG
9095ATOM 1410 H6 LIG 1 59.054 50.205 47.636 1.00 0.00 LIG
9096ATOM 1411 H7 LIG 1 60.960 52.662 44.635 1.00 0.00 LIG
9097ATOM 1412 H8 LIG 1 58.992 48.318 46.044 1.00 0.00 LIG
9098ATOM 1413 H9 LIG 1 60.892 50.769 43.051 1.00 0.00 LIG
9099ATOM 1414 H10 LIG 1 60.307 48.713 42.760 1.00 0.00 LIG
9100TER
9101REMARK Energy: 19.8307
9102REMARK SimpleFitness: 19.8307
9103REMARK FullFitness: -306.019
9104REMARK InterFull: -25.9574
9105REMARK IntraFull: 15.8418
9106REMARK solvFull: -394.967
9107REMARK surfFull: 99.0636
9108REMARK extraFull: 0.0
9109REMARK deltaGcompsolvpol: -394.967
9110REMARK deltaGcompsolvnonpol: 99.0636
9111REMARK deltaGprotsolvpol: -399.086
9112REMARK deltaGprotsolvnonpol: 100.807
9113REMARK deltaGligsolvpol: -10.8182
9114REMARK deltaGligsolvnonpol: 6.1742
9115REMARK deltaGvdw: -25.9574
9116REMARK deltaGelec: 0.0
9117REMARK deltaG: -6.280419
9118REMARK Cluster: 25
9119REMARK ClusterRank: 5
9120ATOM 1385 C1 LIG 1 58.615 52.131 48.641 1.00 0.00 LIG
9121ATOM 1386 C2 LIG 1 58.806 50.906 47.819 1.00 0.00 LIG
9122ATOM 1387 C3 LIG 1 60.956 52.724 48.057 1.00 0.00 LIG
9123ATOM 1388 C4 LIG 1 59.760 53.081 48.721 1.00 0.00 LIG
9124ATOM 1389 C5 LIG 1 62.112 53.492 48.219 1.00 0.00 LIG
9125ATOM 1390 C6 LIG 1 59.738 54.246 49.519 1.00 0.00 LIG
9126ATOM 1391 C7 LIG 1 62.067 54.620 49.038 1.00 0.00 LIG
9127ATOM 1392 C8 LIG 1 60.890 55.022 49.673 1.00 0.00 LIG
9128ATOM 1393 C9 LIG 1 59.938 50.748 47.096 1.00 0.00 LIG
9129ATOM 1394 C10 LIG 1 60.089 49.652 46.091 1.00 0.00 LIG
9130ATOM 1395 C11 LIG 1 59.019 48.796 45.735 1.00 0.00 LIG
9131ATOM 1396 C12 LIG 1 61.323 49.441 45.432 1.00 0.00 LIG
9132ATOM 1397 C13 LIG 1 59.170 47.788 44.781 1.00 0.00 LIG
9133ATOM 1398 C14 LIG 1 61.485 48.437 44.475 1.00 0.00 LIG
9134ATOM 1399 C15 LIG 1 60.403 47.622 44.162 1.00 0.00 LIG
9135ATOM 1400 O1 LIG 1 61.053 51.602 47.219 1.00 0.00 LIG
9136ATOM 1401 O2 LIG 1 63.222 55.337 49.246 1.00 0.00 LIG
9137ATOM 1402 O3 LIG 1 58.606 54.662 50.193 1.00 0.00 LIG
9138ATOM 1403 O4 LIG 1 57.561 52.340 49.226 1.00 0.00 LIG
9139ATOM 1404 O5 LIG 1 60.558 46.619 43.232 1.00 0.00 LIG
9140ATOM 1405 H1 LIG 1 57.962 50.232 47.764 1.00 0.00 LIG
9141ATOM 1406 H2 LIG 1 63.037 53.207 47.728 1.00 0.00 LIG
9142ATOM 1407 H3 LIG 1 60.873 55.907 50.300 1.00 0.00 LIG
9143ATOM 1408 H4 LIG 1 62.978 56.028 49.885 1.00 0.00 LIG
9144ATOM 1409 H5 LIG 1 57.929 53.993 49.974 1.00 0.00 LIG
9145ATOM 1410 H6 LIG 1 58.048 48.891 46.204 1.00 0.00 LIG
9146ATOM 1411 H7 LIG 1 62.185 50.057 45.664 1.00 0.00 LIG
9147ATOM 1412 H8 LIG 1 58.337 47.140 44.530 1.00 0.00 LIG
9148ATOM 1413 H9 LIG 1 62.447 48.296 43.994 1.00 0.00 LIG
9149ATOM 1414 H10 LIG 1 61.487 46.671 42.950 1.00 0.00 LIG
9150TER
9151REMARK Energy: 19.8199
9152REMARK SimpleFitness: 19.8199
9153REMARK FullFitness: -306.0079
9154REMARK InterFull: -26.0129
9155REMARK IntraFull: 15.8711
9156REMARK solvFull: -394.924
9157REMARK surfFull: 99.0579
9158REMARK extraFull: 0.0
9159REMARK deltaGcompsolvpol: -394.924
9160REMARK deltaGcompsolvnonpol: 99.0579
9161REMARK deltaGprotsolvpol: -399.086
9162REMARK deltaGprotsolvnonpol: 100.807
9163REMARK deltaGligsolvpol: -10.8194
9164REMARK deltaGligsolvnonpol: 6.17457
9165REMARK deltaGvdw: -26.0129
9166REMARK deltaGelec: 0.0
9167REMARK deltaG: -6.2835383
9168REMARK Cluster: 25
9169REMARK ClusterRank: 6
9170ATOM 1385 C1 LIG 1 58.625 52.169 48.660 1.00 0.00 LIG
9171ATOM 1386 C2 LIG 1 58.818 50.944 47.839 1.00 0.00 LIG
9172ATOM 1387 C3 LIG 1 60.980 52.743 48.113 1.00 0.00 LIG
9173ATOM 1388 C4 LIG 1 59.775 53.111 48.753 1.00 0.00 LIG
9174ATOM 1389 C5 LIG 1 62.137 53.506 48.288 1.00 0.00 LIG
9175ATOM 1390 C6 LIG 1 59.745 54.285 49.539 1.00 0.00 LIG
9176ATOM 1391 C7 LIG 1 62.083 54.644 49.091 1.00 0.00 LIG
9177ATOM 1392 C8 LIG 1 60.897 55.058 49.702 1.00 0.00 LIG
9178ATOM 1393 C9 LIG 1 59.960 50.776 47.134 1.00 0.00 LIG
9179ATOM 1394 C10 LIG 1 60.114 49.687 46.122 1.00 0.00 LIG
9180ATOM 1395 C11 LIG 1 59.044 48.835 45.754 1.00 0.00 LIG
9181ATOM 1396 C12 LIG 1 61.351 49.477 45.468 1.00 0.00 LIG
9182ATOM 1397 C13 LIG 1 59.197 47.834 44.794 1.00 0.00 LIG
9183ATOM 1398 C14 LIG 1 61.516 48.479 44.506 1.00 0.00 LIG
9184ATOM 1399 C15 LIG 1 60.434 47.669 44.181 1.00 0.00 LIG
9185ATOM 1400 O1 LIG 1 61.084 51.614 47.284 1.00 0.00 LIG
9186ATOM 1401 O2 LIG 1 63.239 55.359 49.310 1.00 0.00 LIG
9187ATOM 1402 O3 LIG 1 58.605 54.712 50.192 1.00 0.00 LIG
9188ATOM 1403 O4 LIG 1 57.565 52.384 49.230 1.00 0.00 LIG
9189ATOM 1404 O5 LIG 1 60.592 46.671 43.247 1.00 0.00 LIG
9190ATOM 1405 H1 LIG 1 57.967 50.281 47.764 1.00 0.00 LIG
9191ATOM 1406 H2 LIG 1 63.069 53.211 47.817 1.00 0.00 LIG
9192ATOM 1407 H3 LIG 1 60.873 55.951 50.318 1.00 0.00 LIG
9193ATOM 1408 H4 LIG 1 62.987 56.059 49.937 1.00 0.00 LIG
9194ATOM 1409 H5 LIG 1 57.929 54.042 49.970 1.00 0.00 LIG
9195ATOM 1410 H6 LIG 1 58.071 48.929 46.220 1.00 0.00 LIG
9196ATOM 1411 H7 LIG 1 62.213 50.090 45.708 1.00 0.00 LIG
9197ATOM 1412 H8 LIG 1 58.364 47.190 44.535 1.00 0.00 LIG
9198ATOM 1413 H9 LIG 1 62.480 48.339 44.029 1.00 0.00 LIG
9199ATOM 1414 H10 LIG 1 61.524 46.721 42.973 1.00 0.00 LIG
9200TER
9201REMARK Energy: 19.8195
9202REMARK SimpleFitness: 19.8195
9203REMARK FullFitness: -306.0072
9204REMARK InterFull: -26.0315
9205REMARK IntraFull: 15.8781
9206REMARK solvFull: -394.906
9207REMARK surfFull: 99.0522
9208REMARK extraFull: 0.0
9209REMARK deltaGcompsolvpol: -394.906
9210REMARK deltaGcompsolvnonpol: 99.0522
9211REMARK deltaGprotsolvpol: -399.086
9212REMARK deltaGprotsolvnonpol: 100.807
9213REMARK deltaGligsolvpol: -10.8201
9214REMARK deltaGligsolvnonpol: 6.1745
9215REMARK deltaGvdw: -26.0315
9216REMARK deltaGelec: 0.0
9217REMARK deltaG: -6.284686
9218REMARK Cluster: 25
9219REMARK ClusterRank: 7
9220ATOM 1385 C1 LIG 1 58.638 52.192 48.666 1.00 0.00 LIG
9221ATOM 1386 C2 LIG 1 58.830 50.967 47.845 1.00 0.00 LIG
9222ATOM 1387 C3 LIG 1 60.997 52.758 48.128 1.00 0.00 LIG
9223ATOM 1388 C4 LIG 1 59.791 53.131 48.763 1.00 0.00 LIG
9224ATOM 1389 C5 LIG 1 62.156 53.518 48.307 1.00 0.00 LIG
9225ATOM 1390 C6 LIG 1 59.761 54.306 49.545 1.00 0.00 LIG
9226ATOM 1391 C7 LIG 1 62.101 54.659 49.107 1.00 0.00 LIG
9227ATOM 1392 C8 LIG 1 60.914 55.078 49.711 1.00 0.00 LIG
9228ATOM 1393 C9 LIG 1 59.975 50.794 47.147 1.00 0.00 LIG
9229ATOM 1394 C10 LIG 1 60.129 49.706 46.133 1.00 0.00 LIG
9230ATOM 1395 C11 LIG 1 59.058 48.855 45.765 1.00 0.00 LIG
9231ATOM 1396 C12 LIG 1 61.366 49.495 45.481 1.00 0.00 LIG
9232ATOM 1397 C13 LIG 1 59.212 47.853 44.805 1.00 0.00 LIG
9233ATOM 1398 C14 LIG 1 61.532 48.497 44.519 1.00 0.00 LIG
9234ATOM 1399 C15 LIG 1 60.449 47.687 44.193 1.00 0.00 LIG
9235ATOM 1400 O1 LIG 1 61.101 51.627 47.303 1.00 0.00 LIG
9236ATOM 1401 O2 LIG 1 63.258 55.371 49.329 1.00 0.00 LIG
9237ATOM 1402 O3 LIG 1 58.619 54.738 50.193 1.00 0.00 LIG
9238ATOM 1403 O4 LIG 1 57.578 52.409 49.234 1.00 0.00 LIG
9239ATOM 1404 O5 LIG 1 60.608 46.689 43.259 1.00 0.00 LIG
9240ATOM 1405 H1 LIG 1 57.976 50.308 47.766 1.00 0.00 LIG
9241ATOM 1406 H2 LIG 1 63.088 53.220 47.840 1.00 0.00 LIG
9242ATOM 1407 H3 LIG 1 60.890 55.971 50.326 1.00 0.00 LIG
9243ATOM 1408 H4 LIG 1 63.006 56.073 49.953 1.00 0.00 LIG
9244ATOM 1409 H5 LIG 1 57.942 54.069 49.970 1.00 0.00 LIG
9245ATOM 1410 H6 LIG 1 58.085 48.948 46.230 1.00 0.00 LIG
9246ATOM 1411 H7 LIG 1 62.228 50.108 45.722 1.00 0.00 LIG
9247ATOM 1412 H8 LIG 1 58.379 47.209 44.546 1.00 0.00 LIG
9248ATOM 1413 H9 LIG 1 62.496 48.356 44.043 1.00 0.00 LIG
9249ATOM 1414 H10 LIG 1 61.540 46.738 42.987 1.00 0.00 LIG
9250TER
9251REMARK Energy: 19.8936
9252REMARK SimpleFitness: 19.8936
9253REMARK FullFitness: -305.9896
9254REMARK InterFull: -25.3022
9255REMARK IntraFull: 14.7929
9256REMARK solvFull: -394.335
9257REMARK surfFull: 98.8547
9258REMARK extraFull: 0.0
9259REMARK deltaGcompsolvpol: -394.335
9260REMARK deltaGcompsolvnonpol: 98.8547
9261REMARK deltaGprotsolvpol: -399.086
9262REMARK deltaGprotsolvnonpol: 100.807
9263REMARK deltaGligsolvpol: -10.7891
9264REMARK deltaGligsolvnonpol: 6.24943
9265REMARK deltaGvdw: -25.3022
9266REMARK deltaGelec: 0.0
9267REMARK deltaG: -6.208417
9268REMARK Cluster: 25
9269REMARK ClusterRank: 8
9270ATOM 1385 C1 LIG 1 59.027 54.178 48.584 1.00 0.00 LIG
9271ATOM 1386 C2 LIG 1 59.048 53.028 47.641 1.00 0.00 LIG
9272ATOM 1387 C3 LIG 1 61.515 54.028 48.609 1.00 0.00 LIG
9273ATOM 1388 C4 LIG 1 60.344 54.655 49.095 1.00 0.00 LIG
9274ATOM 1389 C5 LIG 1 62.776 54.456 49.035 1.00 0.00 LIG
9275ATOM 1390 C6 LIG 1 60.466 55.708 50.025 1.00 0.00 LIG
9276ATOM 1391 C7 LIG 1 62.860 55.506 49.950 1.00 0.00 LIG
9277ATOM 1392 C8 LIG 1 61.722 56.138 50.453 1.00 0.00 LIG
9278ATOM 1393 C9 LIG 1 60.225 52.457 47.309 1.00 0.00 LIG
9279ATOM 1394 C10 LIG 1 60.269 51.242 46.464 1.00 0.00 LIG
9280ATOM 1395 C11 LIG 1 59.300 50.224 46.591 1.00 0.00 LIG
9281ATOM 1396 C12 LIG 1 61.326 51.041 45.552 1.00 0.00 LIG
9282ATOM 1397 C13 LIG 1 59.372 49.058 45.824 1.00 0.00 LIG
9283ATOM 1398 C14 LIG 1 61.412 49.873 44.789 1.00 0.00 LIG
9284ATOM 1399 C15 LIG 1 60.430 48.895 44.936 1.00 0.00 LIG
9285ATOM 1400 O1 LIG 1 61.481 52.943 47.718 1.00 0.00 LIG
9286ATOM 1401 O2 LIG 1 64.097 55.924 50.381 1.00 0.00 LIG
9287ATOM 1402 O3 LIG 1 59.373 56.319 50.602 1.00 0.00 LIG
9288ATOM 1403 O4 LIG 1 57.972 54.680 48.944 1.00 0.00 LIG
9289ATOM 1404 O5 LIG 1 60.511 47.738 44.195 1.00 0.00 LIG
9290ATOM 1405 H1 LIG 1 58.093 52.654 47.299 1.00 0.00 LIG
9291ATOM 1406 H2 LIG 1 63.676 53.973 48.669 1.00 0.00 LIG
9292ATOM 1407 H3 LIG 1 61.807 56.941 51.178 1.00 0.00 LIG
9293ATOM 1408 H4 LIG 1 63.917 56.626 51.029 1.00 0.00 LIG
9294ATOM 1409 H5 LIG 1 58.602 55.906 50.166 1.00 0.00 LIG
9295ATOM 1410 H6 LIG 1 58.485 50.324 47.299 1.00 0.00 LIG
9296ATOM 1411 H7 LIG 1 62.092 51.799 45.428 1.00 0.00 LIG
9297ATOM 1412 H8 LIG 1 58.623 48.283 45.938 1.00 0.00 LIG
9298ATOM 1413 H9 LIG 1 62.234 49.737 44.096 1.00 0.00 LIG
9299ATOM 1414 H10 LIG 1 61.323 47.827 43.667 1.00 0.00 LIG
9300TER
9301REMARK Energy: 19.925
9302REMARK SimpleFitness: 19.925
9303REMARK FullFitness: -305.869
9304REMARK InterFull: -25.1877
9305REMARK IntraFull: 14.7862
9306REMARK solvFull: -394.31
9307REMARK surfFull: 98.8425
9308REMARK extraFull: 0.0
9309REMARK deltaGcompsolvpol: -394.31
9310REMARK deltaGcompsolvnonpol: 98.8425
9311REMARK deltaGprotsolvpol: -399.086
9312REMARK deltaGprotsolvnonpol: 100.807
9313REMARK deltaGligsolvpol: -10.787
9314REMARK deltaGligsolvnonpol: 6.23519
9315REMARK deltaGvdw: -25.1877
9316REMARK deltaGelec: 0.0
9317REMARK deltaG: -6.1959915
9318REMARK Cluster: 25
9319REMARK ClusterRank: 9
9320ATOM 1385 C1 LIG 1 59.016 54.078 48.597 1.00 0.00 LIG
9321ATOM 1386 C2 LIG 1 59.032 52.909 47.679 1.00 0.00 LIG
9322ATOM 1387 C3 LIG 1 61.503 53.931 48.607 1.00 0.00 LIG
9323ATOM 1388 C4 LIG 1 60.335 54.568 49.088 1.00 0.00 LIG
9324ATOM 1389 C5 LIG 1 62.767 54.374 49.011 1.00 0.00 LIG
9325ATOM 1390 C6 LIG 1 60.461 55.643 49.992 1.00 0.00 LIG
9326ATOM 1391 C7 LIG 1 62.855 55.444 49.901 1.00 0.00 LIG
9327ATOM 1392 C8 LIG 1 61.719 56.084 50.400 1.00 0.00 LIG
9328ATOM 1393 C9 LIG 1 60.207 52.332 47.346 1.00 0.00 LIG
9329ATOM 1394 C10 LIG 1 60.246 51.114 46.501 1.00 0.00 LIG
9330ATOM 1395 C11 LIG 1 59.239 50.129 46.582 1.00 0.00 LIG
9331ATOM 1396 C12 LIG 1 61.323 50.886 45.619 1.00 0.00 LIG
9332ATOM 1397 C13 LIG 1 59.290 48.974 45.798 1.00 0.00 LIG
9333ATOM 1398 C14 LIG 1 61.389 49.728 44.840 1.00 0.00 LIG
9334ATOM 1399 C15 LIG 1 60.367 48.786 44.938 1.00 0.00 LIG
9335ATOM 1400 O1 LIG 1 61.464 52.827 47.740 1.00 0.00 LIG
9336ATOM 1401 O2 LIG 1 64.094 55.874 50.315 1.00 0.00 LIG
9337ATOM 1402 O3 LIG 1 59.370 56.265 50.562 1.00 0.00 LIG
9338ATOM 1403 O4 LIG 1 57.963 54.589 48.950 1.00 0.00 LIG
9339ATOM 1404 O5 LIG 1 60.426 47.641 44.177 1.00 0.00 LIG
9340ATOM 1405 H1 LIG 1 58.075 52.530 47.350 1.00 0.00 LIG
9341ATOM 1406 H2 LIG 1 63.665 53.885 48.649 1.00 0.00 LIG
9342ATOM 1407 H3 LIG 1 61.808 56.903 51.106 1.00 0.00 LIG
9343ATOM 1408 H4 LIG 1 63.916 56.587 50.952 1.00 0.00 LIG
9344ATOM 1409 H5 LIG 1 58.597 55.839 50.144 1.00 0.00 LIG
9345ATOM 1410 H6 LIG 1 58.406 50.246 47.267 1.00 0.00 LIG
9346ATOM 1411 H7 LIG 1 62.121 51.615 45.530 1.00 0.00 LIG
9347ATOM 1412 H8 LIG 1 58.509 48.226 45.875 1.00 0.00 LIG
9348ATOM 1413 H9 LIG 1 62.227 49.572 44.169 1.00 0.00 LIG
9349ATOM 1414 H10 LIG 1 61.254 47.709 43.673 1.00 0.00 LIG
9350TER
9351REMARK Energy: 21.1257
9352REMARK SimpleFitness: 21.1257
9353REMARK FullFitness: -305.24847
9354REMARK InterFull: -28.3513
9355REMARK IntraFull: 15.2718
9356REMARK solvFull: -391.843
9357REMARK surfFull: 99.674
9358REMARK extraFull: 0.0
9359REMARK deltaGcompsolvpol: -391.843
9360REMARK deltaGcompsolvnonpol: 99.674
9361REMARK deltaGprotsolvpol: -399.086
9362REMARK deltaGprotsolvnonpol: 100.807
9363REMARK deltaGligsolvpol: -10.948
9364REMARK deltaGligsolvnonpol: 6.27129
9365REMARK deltaGvdw: -28.3513
9366REMARK deltaGelec: 0.0
9367REMARK deltaG: -6.2591887
9368REMARK Cluster: 25
9369REMARK ClusterRank: 10
9370ATOM 1385 C1 LIG 1 59.735 54.929 48.726 1.00 0.00 LIG
9371ATOM 1386 C2 LIG 1 59.986 54.049 47.557 1.00 0.00 LIG
9372ATOM 1387 C3 LIG 1 62.209 54.998 49.042 1.00 0.00 LIG
9373ATOM 1388 C4 LIG 1 60.932 55.461 49.439 1.00 0.00 LIG
9374ATOM 1389 C5 LIG 1 63.357 55.418 49.725 1.00 0.00 LIG
9375ATOM 1390 C6 LIG 1 60.837 56.377 50.505 1.00 0.00 LIG
9376ATOM 1391 C7 LIG 1 63.224 56.322 50.781 1.00 0.00 LIG
9377ATOM 1392 C8 LIG 1 61.981 56.819 51.172 1.00 0.00 LIG
9378ATOM 1393 C9 LIG 1 61.258 53.780 47.192 1.00 0.00 LIG
9379ATOM 1394 C10 LIG 1 61.545 53.072 45.928 1.00 0.00 LIG
9380ATOM 1395 C11 LIG 1 62.610 52.152 45.849 1.00 0.00 LIG
9381ATOM 1396 C12 LIG 1 60.817 53.356 44.753 1.00 0.00 LIG
9382ATOM 1397 C13 LIG 1 62.932 51.527 44.641 1.00 0.00 LIG
9383ATOM 1398 C14 LIG 1 61.133 52.737 43.543 1.00 0.00 LIG
9384ATOM 1399 C15 LIG 1 62.189 51.828 43.502 1.00 0.00 LIG
9385ATOM 1400 O1 LIG 1 62.393 54.147 47.941 1.00 0.00 LIG
9386ATOM 1401 O2 LIG 1 64.347 56.751 51.448 1.00 0.00 LIG
9387ATOM 1402 O3 LIG 1 59.631 56.874 50.946 1.00 0.00 LIG
9388ATOM 1403 O4 LIG 1 58.598 55.190 49.090 1.00 0.00 LIG
9389ATOM 1404 O5 LIG 1 62.509 51.219 42.310 1.00 0.00 LIG
9390ATOM 1405 H1 LIG 1 59.124 53.739 46.978 1.00 0.00 LIG
9391ATOM 1406 H2 LIG 1 64.338 55.064 49.425 1.00 0.00 LIG
9392ATOM 1407 H3 LIG 1 61.893 57.522 51.994 1.00 0.00 LIG
9393ATOM 1408 H4 LIG 1 64.020 57.355 52.136 1.00 0.00 LIG
9394ATOM 1409 H5 LIG 1 58.963 56.460 50.365 1.00 0.00 LIG
9395ATOM 1410 H6 LIG 1 63.192 51.911 46.732 1.00 0.00 LIG
9396ATOM 1411 H7 LIG 1 60.002 54.073 44.772 1.00 0.00 LIG
9397ATOM 1412 H8 LIG 1 63.751 50.817 44.592 1.00 0.00 LIG
9398ATOM 1413 H9 LIG 1 60.559 52.966 42.651 1.00 0.00 LIG
9399ATOM 1414 H10 LIG 1 61.879 51.580 41.663 1.00 0.00 LIG
9400TER
9401REMARK Energy: 20.1101
9402REMARK SimpleFitness: 20.1101
9403REMARK FullFitness: -305.1641
9404REMARK InterFull: -25.94
9405REMARK IntraFull: 15.0285
9406REMARK solvFull: -393.189
9407REMARK surfFull: 98.9364
9408REMARK extraFull: 0.0
9409REMARK deltaGcompsolvpol: -393.189
9410REMARK deltaGcompsolvnonpol: 98.9364
9411REMARK deltaGprotsolvpol: -399.086
9412REMARK deltaGprotsolvnonpol: 100.807
9413REMARK deltaGligsolvpol: -10.8993
9414REMARK deltaGligsolvnonpol: 6.29324
9415REMARK deltaGvdw: -25.94
9416REMARK deltaGelec: 0.0
9417REMARK deltaG: -6.188289
9418REMARK Cluster: 25
9419REMARK ClusterRank: 11
9420ATOM 1385 C1 LIG 1 59.029 54.381 48.651 1.00 0.00 LIG
9421ATOM 1386 C2 LIG 1 59.009 53.276 47.659 1.00 0.00 LIG
9422ATOM 1387 C3 LIG 1 61.515 54.209 48.596 1.00 0.00 LIG
9423ATOM 1388 C4 LIG 1 60.365 54.841 49.126 1.00 0.00 LIG
9424ATOM 1389 C5 LIG 1 62.790 54.579 49.037 1.00 0.00 LIG
9425ATOM 1390 C6 LIG 1 60.523 55.848 50.101 1.00 0.00 LIG
9426ATOM 1391 C7 LIG 1 62.908 55.576 50.005 1.00 0.00 LIG
9427ATOM 1392 C8 LIG 1 61.793 56.219 50.542 1.00 0.00 LIG
9428ATOM 1393 C9 LIG 1 60.171 52.715 47.269 1.00 0.00 LIG
9429ATOM 1394 C10 LIG 1 60.172 51.517 46.409 1.00 0.00 LIG
9430ATOM 1395 C11 LIG 1 61.056 51.424 45.316 1.00 0.00 LIG
9431ATOM 1396 C12 LIG 1 59.335 50.420 46.696 1.00 0.00 LIG
9432ATOM 1397 C13 LIG 1 61.097 50.271 44.526 1.00 0.00 LIG
9433ATOM 1398 C14 LIG 1 59.368 49.267 45.907 1.00 0.00 LIG
9434ATOM 1399 C15 LIG 1 60.252 49.206 44.833 1.00 0.00 LIG
9435ATOM 1400 O1 LIG 1 61.445 53.174 47.650 1.00 0.00 LIG
9436ATOM 1401 O2 LIG 1 64.157 55.936 50.450 1.00 0.00 LIG
9437ATOM 1402 O3 LIG 1 59.453 56.476 50.700 1.00 0.00 LIG
9438ATOM 1403 O4 LIG 1 57.989 54.849 49.092 1.00 0.00 LIG
9439ATOM 1404 O5 LIG 1 60.296 48.068 44.061 1.00 0.00 LIG
9440ATOM 1405 H1 LIG 1 58.042 52.913 47.338 1.00 0.00 LIG
9441ATOM 1406 H2 LIG 1 63.673 54.089 48.642 1.00 0.00 LIG
9442ATOM 1407 H3 LIG 1 61.906 56.987 51.300 1.00 0.00 LIG
9443ATOM 1408 H4 LIG 1 64.001 56.611 51.133 1.00 0.00 LIG
9444ATOM 1409 H5 LIG 1 58.668 56.096 50.260 1.00 0.00 LIG
9445ATOM 1410 H6 LIG 1 61.714 52.252 45.072 1.00 0.00 LIG
9446ATOM 1411 H7 LIG 1 58.657 50.452 47.542 1.00 0.00 LIG
9447ATOM 1412 H8 LIG 1 61.780 50.208 43.686 1.00 0.00 LIG
9448ATOM 1413 H9 LIG 1 58.719 48.431 46.143 1.00 0.00 LIG
9449ATOM 1414 H10 LIG 1 59.639 47.468 44.452 1.00 0.00 LIG
9450TER
9451REMARK Energy: 20.9493
9452REMARK SimpleFitness: 20.9493
9453REMARK FullFitness: -304.61267
9454REMARK InterFull: -22.9961
9455REMARK IntraFull: 15.0444
9456REMARK solvFull: -395.399
9457REMARK surfFull: 98.738
9458REMARK extraFull: 0.0
9459REMARK deltaGcompsolvpol: -395.399
9460REMARK deltaGcompsolvnonpol: 98.738
9461REMARK deltaGprotsolvpol: -399.086
9462REMARK deltaGprotsolvnonpol: 100.807
9463REMARK deltaGligsolvpol: -10.8174
9464REMARK deltaGligsolvnonpol: 6.22212
9465REMARK deltaGvdw: -22.9961
9466REMARK deltaGelec: 0.0
9467REMARK deltaG: -6.062101
9468REMARK Cluster: 25
9469REMARK ClusterRank: 12
9470ATOM 1385 C1 LIG 1 59.336 53.195 48.141 1.00 0.00 LIG
9471ATOM 1386 C2 LIG 1 59.250 51.919 47.386 1.00 0.00 LIG
9472ATOM 1387 C3 LIG 1 61.779 52.748 48.336 1.00 0.00 LIG
9473ATOM 1388 C4 LIG 1 60.692 53.619 48.590 1.00 0.00 LIG
9474ATOM 1389 C5 LIG 1 63.064 53.072 48.781 1.00 0.00 LIG
9475ATOM 1390 C6 LIG 1 60.926 54.827 49.281 1.00 0.00 LIG
9476ATOM 1391 C7 LIG 1 63.259 54.273 49.461 1.00 0.00 LIG
9477ATOM 1392 C8 LIG 1 62.211 55.160 49.709 1.00 0.00 LIG
9478ATOM 1393 C9 LIG 1 60.368 51.207 47.128 1.00 0.00 LIG
9479ATOM 1394 C10 LIG 1 60.339 50.047 46.202 1.00 0.00 LIG
9480ATOM 1395 C11 LIG 1 59.188 49.241 46.057 1.00 0.00 LIG
9481ATOM 1396 C12 LIG 1 61.477 49.708 45.439 1.00 0.00 LIG
9482ATOM 1397 C13 LIG 1 59.168 48.152 45.184 1.00 0.00 LIG
9483ATOM 1398 C14 LIG 1 61.466 48.620 44.562 1.00 0.00 LIG
9484ATOM 1399 C15 LIG 1 60.308 47.857 44.445 1.00 0.00 LIG
9485ATOM 1400 O1 LIG 1 61.640 51.544 47.627 1.00 0.00 LIG
9486ATOM 1401 O2 LIG 1 64.518 54.586 49.914 1.00 0.00 LIG
9487ATOM 1402 O3 LIG 1 59.917 55.724 49.574 1.00 0.00 LIG
9488ATOM 1403 O4 LIG 1 58.335 53.854 48.385 1.00 0.00 LIG
9489ATOM 1404 O5 LIG 1 60.293 46.776 43.593 1.00 0.00 LIG
9490ATOM 1405 H1 LIG 1 58.278 51.641 47.009 1.00 0.00 LIG
9491ATOM 1406 H2 LIG 1 63.897 52.401 48.598 1.00 0.00 LIG
9492ATOM 1407 H3 LIG 1 62.385 56.083 50.251 1.00 0.00 LIG
9493ATOM 1408 H4 LIG 1 64.412 55.430 50.385 1.00 0.00 LIG
9494ATOM 1409 H5 LIG 1 59.114 55.330 49.181 1.00 0.00 LIG
9495ATOM 1410 H6 LIG 1 58.300 49.440 46.646 1.00 0.00 LIG
9496ATOM 1411 H7 LIG 1 62.384 50.296 45.517 1.00 0.00 LIG
9497ATOM 1412 H8 LIG 1 58.278 47.539 45.094 1.00 0.00 LIG
9498ATOM 1413 H9 LIG 1 62.353 48.378 43.988 1.00 0.00 LIG
9499ATOM 1414 H10 LIG 1 61.182 46.747 43.200 1.00 0.00 LIG
9500TER
9501REMARK Energy: 21.1292
9502REMARK SimpleFitness: 21.1292
9503REMARK FullFitness: -304.362
9504REMARK InterFull: -22.4011
9505REMARK IntraFull: 14.8704
9506REMARK solvFull: -395.539
9507REMARK surfFull: 98.7077
9508REMARK extraFull: 0.0
9509REMARK deltaGcompsolvpol: -395.539
9510REMARK deltaGcompsolvnonpol: 98.7077
9511REMARK deltaGprotsolvpol: -399.086
9512REMARK deltaGprotsolvnonpol: 100.807
9513REMARK deltaGligsolvpol: -10.8193
9514REMARK deltaGligsolvnonpol: 6.23221
9515REMARK deltaGvdw: -22.4011
9516REMARK deltaGelec: 0.0
9517REMARK deltaG: -6.0180874
9518REMARK Cluster: 25
9519REMARK ClusterRank: 13
9520ATOM 1385 C1 LIG 1 59.441 53.253 48.066 1.00 0.00 LIG
9521ATOM 1386 C2 LIG 1 59.290 51.989 47.299 1.00 0.00 LIG
9522ATOM 1387 C3 LIG 1 61.867 52.705 48.214 1.00 0.00 LIG
9523ATOM 1388 C4 LIG 1 60.820 53.615 48.499 1.00 0.00 LIG
9524ATOM 1389 C5 LIG 1 63.169 52.966 48.647 1.00 0.00 LIG
9525ATOM 1390 C6 LIG 1 61.112 54.798 49.211 1.00 0.00 LIG
9526ATOM 1391 C7 LIG 1 63.422 54.141 49.352 1.00 0.00 LIG
9527ATOM 1392 C8 LIG 1 62.415 55.065 49.633 1.00 0.00 LIG
9528ATOM 1393 C9 LIG 1 60.375 51.234 47.020 1.00 0.00 LIG
9529ATOM 1394 C10 LIG 1 60.278 50.062 46.118 1.00 0.00 LIG
9530ATOM 1395 C11 LIG 1 59.124 49.252 46.081 1.00 0.00 LIG
9531ATOM 1396 C12 LIG 1 61.364 49.700 45.293 1.00 0.00 LIG
9532ATOM 1397 C13 LIG 1 59.054 48.128 45.255 1.00 0.00 LIG
9533ATOM 1398 C14 LIG 1 61.302 48.579 44.462 1.00 0.00 LIG
9534ATOM 1399 C15 LIG 1 60.144 47.806 44.454 1.00 0.00 LIG
9535ATOM 1400 O1 LIG 1 61.670 51.521 47.487 1.00 0.00 LIG
9536ATOM 1401 O2 LIG 1 64.700 54.395 49.786 1.00 0.00 LIG
9537ATOM 1402 O3 LIG 1 60.147 55.735 49.526 1.00 0.00 LIG
9538ATOM 1403 O4 LIG 1 58.471 53.948 48.336 1.00 0.00 LIG
9539ATOM 1404 O5 LIG 1 60.080 46.689 43.653 1.00 0.00 LIG
9540ATOM 1405 H1 LIG 1 58.301 51.748 46.944 1.00 0.00 LIG
9541ATOM 1406 H2 LIG 1 63.972 52.266 48.439 1.00 0.00 LIG
9542ATOM 1407 H3 LIG 1 62.634 55.971 50.188 1.00 0.00 LIG
9543ATOM 1408 H4 LIG 1 64.637 55.240 50.264 1.00 0.00 LIG
9544ATOM 1409 H5 LIG 1 59.324 55.382 49.135 1.00 0.00 LIG
9545ATOM 1410 H6 LIG 1 58.276 49.472 46.720 1.00 0.00 LIG
9546ATOM 1411 H7 LIG 1 62.270 50.296 45.288 1.00 0.00 LIG
9547ATOM 1412 H8 LIG 1 58.166 47.509 45.251 1.00 0.00 LIG
9548ATOM 1413 H9 LIG 1 62.149 48.317 43.839 1.00 0.00 LIG
9549ATOM 1414 H10 LIG 1 60.944 46.643 43.208 1.00 0.00 LIG
9550TER
9551REMARK Energy: 21.2312
9552REMARK SimpleFitness: 21.2312
9553REMARK FullFitness: -304.295
9554REMARK InterFull: -22.34
9555REMARK IntraFull: 15.1157
9556REMARK solvFull: -395.803
9557REMARK surfFull: 98.7323
9558REMARK extraFull: 0.0
9559REMARK deltaGcompsolvpol: -395.803
9560REMARK deltaGcompsolvnonpol: 98.7323
9561REMARK deltaGprotsolvpol: -399.086
9562REMARK deltaGprotsolvnonpol: 100.807
9563REMARK deltaGligsolvpol: -10.8255
9564REMARK deltaGligsolvnonpol: 6.23379
9565REMARK deltaGvdw: -22.34
9566REMARK deltaGelec: 0.0
9567REMARK deltaG: -6.0259075
9568REMARK Cluster: 25
9569REMARK ClusterRank: 14
9570ATOM 1385 C1 LIG 1 59.510 53.140 48.138 1.00 0.00 LIG
9571ATOM 1386 C2 LIG 1 59.331 51.872 47.383 1.00 0.00 LIG
9572ATOM 1387 C3 LIG 1 61.925 52.545 48.286 1.00 0.00 LIG
9573ATOM 1388 C4 LIG 1 60.901 53.486 48.547 1.00 0.00 LIG
9574ATOM 1389 C5 LIG 1 63.237 52.790 48.697 1.00 0.00 LIG
9575ATOM 1390 C6 LIG 1 61.227 54.689 49.208 1.00 0.00 LIG
9576ATOM 1391 C7 LIG 1 63.525 53.987 49.349 1.00 0.00 LIG
9577ATOM 1392 C8 LIG 1 62.541 54.944 49.603 1.00 0.00 LIG
9578ATOM 1393 C9 LIG 1 60.403 51.100 47.100 1.00 0.00 LIG
9579ATOM 1394 C10 LIG 1 60.302 49.966 46.152 1.00 0.00 LIG
9580ATOM 1395 C11 LIG 1 59.126 49.193 46.047 1.00 0.00 LIG
9581ATOM 1396 C12 LIG 1 61.404 49.604 45.349 1.00 0.00 LIG
9582ATOM 1397 C13 LIG 1 59.054 48.102 45.178 1.00 0.00 LIG
9583ATOM 1398 C14 LIG 1 61.339 48.516 44.476 1.00 0.00 LIG
9584ATOM 1399 C15 LIG 1 60.162 47.777 44.402 1.00 0.00 LIG
9585ATOM 1400 O1 LIG 1 61.697 51.347 47.592 1.00 0.00 LIG
9586ATOM 1401 O2 LIG 1 64.816 54.233 49.748 1.00 0.00 LIG
9587ATOM 1402 O3 LIG 1 60.287 55.663 49.488 1.00 0.00 LIG
9588ATOM 1403 O4 LIG 1 58.557 53.858 48.406 1.00 0.00 LIG
9589ATOM 1404 O5 LIG 1 60.095 46.693 43.557 1.00 0.00 LIG
9590ATOM 1405 H1 LIG 1 58.337 51.662 47.015 1.00 0.00 LIG
9591ATOM 1406 H2 LIG 1 64.022 52.066 48.503 1.00 0.00 LIG
9592ATOM 1407 H3 LIG 1 62.786 55.870 50.113 1.00 0.00 LIG
9593ATOM 1408 H4 LIG 1 64.776 55.102 50.183 1.00 0.00 LIG
9594ATOM 1409 H5 LIG 1 59.451 55.315 49.121 1.00 0.00 LIG
9595ATOM 1410 H6 LIG 1 58.263 49.415 46.667 1.00 0.00 LIG
9596ATOM 1411 H7 LIG 1 62.327 50.173 45.397 1.00 0.00 LIG
9597ATOM 1412 H8 LIG 1 58.152 47.508 45.118 1.00 0.00 LIG
9598ATOM 1413 H9 LIG 1 62.199 48.253 43.871 1.00 0.00 LIG
9599ATOM 1414 H10 LIG 1 60.970 46.644 43.135 1.00 0.00 LIG
9600TER
9601REMARK Energy: 20.7495
9602REMARK SimpleFitness: 20.7495
9603REMARK FullFitness: -304.2735
9604REMARK InterFull: -23.596
9605REMARK IntraFull: 14.7106
9606REMARK solvFull: -394.238
9607REMARK surfFull: 98.8499
9608REMARK extraFull: 0.0
9609REMARK deltaGcompsolvpol: -394.238
9610REMARK deltaGcompsolvnonpol: 98.8499
9611REMARK deltaGprotsolvpol: -399.086
9612REMARK deltaGprotsolvnonpol: 100.807
9613REMARK deltaGligsolvpol: -10.7789
9614REMARK deltaGligsolvnonpol: 6.24788
9615REMARK deltaGvdw: -23.596
9616REMARK deltaGelec: 0.0
9617REMARK deltaG: -6.042007
9618REMARK Cluster: 25
9619REMARK ClusterRank: 15
9620ATOM 1385 C1 LIG 1 58.889 54.046 48.872 1.00 0.00 LIG
9621ATOM 1386 C2 LIG 1 58.671 52.799 48.097 1.00 0.00 LIG
9622ATOM 1387 C3 LIG 1 61.328 53.639 48.583 1.00 0.00 LIG
9623ATOM 1388 C4 LIG 1 60.300 54.445 49.127 1.00 0.00 LIG
9624ATOM 1389 C5 LIG 1 62.669 53.948 48.824 1.00 0.00 LIG
9625ATOM 1390 C6 LIG 1 60.644 55.558 49.923 1.00 0.00 LIG
9626ATOM 1391 C7 LIG 1 62.975 55.050 49.620 1.00 0.00 LIG
9627ATOM 1392 C8 LIG 1 61.982 55.853 50.182 1.00 0.00 LIG
9628ATOM 1393 C9 LIG 1 59.731 52.109 47.622 1.00 0.00 LIG
9629ATOM 1394 C10 LIG 1 59.541 50.885 46.812 1.00 0.00 LIG
9630ATOM 1395 C11 LIG 1 58.512 49.966 47.104 1.00 0.00 LIG
9631ATOM 1396 C12 LIG 1 60.406 50.594 45.737 1.00 0.00 LIG
9632ATOM 1397 C13 LIG 1 58.336 48.813 46.334 1.00 0.00 LIG
9633ATOM 1398 C14 LIG 1 60.246 49.434 44.972 1.00 0.00 LIG
9634ATOM 1399 C15 LIG 1 59.209 48.557 45.282 1.00 0.00 LIG
9635ATOM 1400 O1 LIG 1 61.070 52.499 47.805 1.00 0.00 LIG
9636ATOM 1401 O2 LIG 1 64.293 55.347 49.874 1.00 0.00 LIG
9637ATOM 1402 O3 LIG 1 59.700 56.378 50.509 1.00 0.00 LIG
9638ATOM 1403 O4 LIG 1 57.947 54.693 49.307 1.00 0.00 LIG
9639ATOM 1404 O5 LIG 1 59.047 47.408 44.542 1.00 0.00 LIG
9640ATOM 1405 H1 LIG 1 57.647 52.490 47.946 1.00 0.00 LIG
9641ATOM 1406 H2 LIG 1 63.461 53.332 48.409 1.00 0.00 LIG
9642ATOM 1407 H3 LIG 1 62.242 56.699 50.810 1.00 0.00 LIG
9643ATOM 1408 H4 LIG 1 64.268 56.111 50.475 1.00 0.00 LIG
9644ATOM 1409 H5 LIG 1 58.842 56.021 50.207 1.00 0.00 LIG
9645ATOM 1410 H6 LIG 1 57.844 50.133 47.941 1.00 0.00 LIG
9646ATOM 1411 H7 LIG 1 61.212 51.275 45.484 1.00 0.00 LIG
9647ATOM 1412 H8 LIG 1 57.546 48.113 46.578 1.00 0.00 LIG
9648ATOM 1413 H9 LIG 1 60.923 49.227 44.151 1.00 0.00 LIG
9649ATOM 1414 H10 LIG 1 59.759 47.426 43.880 1.00 0.00 LIG
9650TER
9651REMARK Energy: 24.3956
9652REMARK SimpleFitness: 24.3956
9653REMARK FullFitness: -306.438
9654REMARK InterFull: -20.078
9655REMARK IntraFull: 15.157
9656REMARK solvFull: -401.748
9657REMARK surfFull: 100.231
9658REMARK extraFull: 0.0
9659REMARK deltaGcompsolvpol: -401.748
9660REMARK deltaGcompsolvnonpol: 100.231
9661REMARK deltaGprotsolvpol: -399.086
9662REMARK deltaGprotsolvnonpol: 100.807
9663REMARK deltaGligsolvpol: -10.9408
9664REMARK deltaGligsolvnonpol: 6.20753
9665REMARK deltaGvdw: -20.078
9666REMARK deltaGelec: 0.0
9667REMARK deltaG: -6.024437
9668REMARK Cluster: 26
9669REMARK ClusterRank: 0
9670ATOM 1385 C1 LIG 1 47.080 43.120 50.191 1.00 0.00 LIG
9671ATOM 1386 C2 LIG 1 48.016 44.254 49.969 1.00 0.00 LIG
9672ATOM 1387 C3 LIG 1 48.757 42.228 51.802 1.00 0.00 LIG
9673ATOM 1388 C4 LIG 1 47.505 42.072 51.164 1.00 0.00 LIG
9674ATOM 1389 C5 LIG 1 49.242 41.238 52.663 1.00 0.00 LIG
9675ATOM 1390 C6 LIG 1 46.751 40.903 51.407 1.00 0.00 LIG
9676ATOM 1391 C7 LIG 1 48.472 40.095 52.880 1.00 0.00 LIG
9677ATOM 1392 C8 LIG 1 47.233 39.912 52.265 1.00 0.00 LIG
9678ATOM 1393 C9 LIG 1 49.153 44.339 50.693 1.00 0.00 LIG
9679ATOM 1394 C10 LIG 1 50.038 45.532 50.609 1.00 0.00 LIG
9680ATOM 1395 C11 LIG 1 49.538 46.799 50.230 1.00 0.00 LIG
9681ATOM 1396 C12 LIG 1 51.405 45.446 50.963 1.00 0.00 LIG
9682ATOM 1397 C13 LIG 1 50.359 47.926 50.209 1.00 0.00 LIG
9683ATOM 1398 C14 LIG 1 52.240 46.565 50.919 1.00 0.00 LIG
9684ATOM 1399 C15 LIG 1 51.702 47.793 50.547 1.00 0.00 LIG
9685ATOM 1400 O1 LIG 1 49.581 43.345 51.594 1.00 0.00 LIG
9686ATOM 1401 O2 LIG 1 48.955 39.117 53.719 1.00 0.00 LIG
9687ATOM 1402 O3 LIG 1 45.525 40.674 50.813 1.00 0.00 LIG
9688ATOM 1403 O4 LIG 1 46.018 43.052 49.590 1.00 0.00 LIG
9689ATOM 1404 O5 LIG 1 52.509 48.904 50.533 1.00 0.00 LIG
9690ATOM 1405 H1 LIG 1 47.706 45.010 49.258 1.00 0.00 LIG
9691ATOM 1406 H2 LIG 1 50.206 41.351 53.148 1.00 0.00 LIG
9692ATOM 1407 H3 LIG 1 46.653 39.013 52.445 1.00 0.00 LIG
9693ATOM 1408 H4 LIG 1 48.270 38.427 53.735 1.00 0.00 LIG
9694ATOM 1409 H5 LIG 1 45.373 41.455 50.246 1.00 0.00 LIG
9695ATOM 1410 H6 LIG 1 48.493 46.929 49.972 1.00 0.00 LIG
9696ATOM 1411 H7 LIG 1 51.836 44.496 51.260 1.00 0.00 LIG
9697ATOM 1412 H8 LIG 1 49.943 48.886 49.930 1.00 0.00 LIG
9698ATOM 1413 H9 LIG 1 53.288 46.480 51.184 1.00 0.00 LIG
9699ATOM 1414 H10 LIG 1 51.914 49.641 50.315 1.00 0.00 LIG
9700TER
9701REMARK Energy: 24.4058
9702REMARK SimpleFitness: 24.4058
9703REMARK FullFitness: -306.43
9704REMARK InterFull: -20.0298
9705REMARK IntraFull: 15.1488
9706REMARK solvFull: -401.784
9707REMARK surfFull: 100.235
9708REMARK extraFull: 0.0
9709REMARK deltaGcompsolvpol: -401.784
9710REMARK deltaGcompsolvnonpol: 100.235
9711REMARK deltaGprotsolvpol: -399.086
9712REMARK deltaGprotsolvnonpol: 100.807
9713REMARK deltaGligsolvpol: -10.945
9714REMARK deltaGligsolvnonpol: 6.20714
9715REMARK deltaGvdw: -20.0298
9716REMARK deltaGelec: 0.0
9717REMARK deltaG: -6.021409
9718REMARK Cluster: 26
9719REMARK ClusterRank: 1
9720ATOM 1385 C1 LIG 1 47.091 43.124 50.202 1.00 0.00 LIG
9721ATOM 1386 C2 LIG 1 48.017 44.267 49.985 1.00 0.00 LIG
9722ATOM 1387 C3 LIG 1 48.770 42.242 51.815 1.00 0.00 LIG
9723ATOM 1388 C4 LIG 1 47.519 42.080 51.178 1.00 0.00 LIG
9724ATOM 1389 C5 LIG 1 49.260 41.256 52.677 1.00 0.00 LIG
9725ATOM 1390 C6 LIG 1 46.768 40.910 51.426 1.00 0.00 LIG
9726ATOM 1391 C7 LIG 1 48.496 40.109 52.897 1.00 0.00 LIG
9727ATOM 1392 C8 LIG 1 47.256 39.922 52.285 1.00 0.00 LIG
9728ATOM 1393 C9 LIG 1 49.158 44.353 50.703 1.00 0.00 LIG
9729ATOM 1394 C10 LIG 1 50.045 45.544 50.612 1.00 0.00 LIG
9730ATOM 1395 C11 LIG 1 49.547 46.811 50.235 1.00 0.00 LIG
9731ATOM 1396 C12 LIG 1 51.412 45.456 50.964 1.00 0.00 LIG
9732ATOM 1397 C13 LIG 1 50.367 47.938 50.215 1.00 0.00 LIG
9733ATOM 1398 C14 LIG 1 52.248 46.575 50.921 1.00 0.00 LIG
9734ATOM 1399 C15 LIG 1 51.711 47.803 50.552 1.00 0.00 LIG
9735ATOM 1400 O1 LIG 1 49.593 43.358 51.601 1.00 0.00 LIG
9736ATOM 1401 O2 LIG 1 48.984 39.135 53.737 1.00 0.00 LIG
9737ATOM 1402 O3 LIG 1 45.542 40.676 50.835 1.00 0.00 LIG
9738ATOM 1403 O4 LIG 1 46.033 43.047 49.596 1.00 0.00 LIG
9739ATOM 1404 O5 LIG 1 52.519 48.913 50.538 1.00 0.00 LIG
9740ATOM 1405 H1 LIG 1 47.701 45.024 49.279 1.00 0.00 LIG
9741ATOM 1406 H2 LIG 1 50.224 41.372 53.160 1.00 0.00 LIG
9742ATOM 1407 H3 LIG 1 46.678 39.022 52.468 1.00 0.00 LIG
9743ATOM 1408 H4 LIG 1 48.304 38.440 53.751 1.00 0.00 LIG
9744ATOM 1409 H5 LIG 1 45.386 41.454 50.266 1.00 0.00 LIG
9745ATOM 1410 H6 LIG 1 48.502 46.943 49.978 1.00 0.00 LIG
9746ATOM 1411 H7 LIG 1 51.843 44.506 51.260 1.00 0.00 LIG
9747ATOM 1412 H8 LIG 1 49.952 48.899 49.938 1.00 0.00 LIG
9748ATOM 1413 H9 LIG 1 53.296 46.487 51.187 1.00 0.00 LIG
9749ATOM 1414 H10 LIG 1 51.926 49.652 50.321 1.00 0.00 LIG
9750TER
9751REMARK Energy: 24.4058
9752REMARK SimpleFitness: 24.4058
9753REMARK FullFitness: -306.43
9754REMARK InterFull: -20.0298
9755REMARK IntraFull: 15.1488
9756REMARK solvFull: -401.784
9757REMARK surfFull: 100.235
9758REMARK extraFull: 0.0
9759REMARK deltaGcompsolvpol: -401.784
9760REMARK deltaGcompsolvnonpol: 100.235
9761REMARK deltaGprotsolvpol: -399.086
9762REMARK deltaGprotsolvnonpol: 100.807
9763REMARK deltaGligsolvpol: -10.945
9764REMARK deltaGligsolvnonpol: 6.20714
9765REMARK deltaGvdw: -20.0298
9766REMARK deltaGelec: 0.0
9767REMARK deltaG: -6.021409
9768REMARK Cluster: 26
9769REMARK ClusterRank: 2
9770ATOM 1385 C1 LIG 1 47.091 43.124 50.202 1.00 0.00 LIG
9771ATOM 1386 C2 LIG 1 48.017 44.267 49.985 1.00 0.00 LIG
9772ATOM 1387 C3 LIG 1 48.770 42.242 51.815 1.00 0.00 LIG
9773ATOM 1388 C4 LIG 1 47.519 42.080 51.178 1.00 0.00 LIG
9774ATOM 1389 C5 LIG 1 49.260 41.256 52.677 1.00 0.00 LIG
9775ATOM 1390 C6 LIG 1 46.768 40.910 51.426 1.00 0.00 LIG
9776ATOM 1391 C7 LIG 1 48.496 40.109 52.897 1.00 0.00 LIG
9777ATOM 1392 C8 LIG 1 47.256 39.922 52.285 1.00 0.00 LIG
9778ATOM 1393 C9 LIG 1 49.158 44.353 50.703 1.00 0.00 LIG
9779ATOM 1394 C10 LIG 1 50.045 45.544 50.612 1.00 0.00 LIG
9780ATOM 1395 C11 LIG 1 49.547 46.811 50.235 1.00 0.00 LIG
9781ATOM 1396 C12 LIG 1 51.412 45.456 50.964 1.00 0.00 LIG
9782ATOM 1397 C13 LIG 1 50.367 47.938 50.215 1.00 0.00 LIG
9783ATOM 1398 C14 LIG 1 52.248 46.575 50.921 1.00 0.00 LIG
9784ATOM 1399 C15 LIG 1 51.711 47.803 50.552 1.00 0.00 LIG
9785ATOM 1400 O1 LIG 1 49.593 43.358 51.601 1.00 0.00 LIG
9786ATOM 1401 O2 LIG 1 48.984 39.135 53.737 1.00 0.00 LIG
9787ATOM 1402 O3 LIG 1 45.542 40.676 50.835 1.00 0.00 LIG
9788ATOM 1403 O4 LIG 1 46.033 43.047 49.596 1.00 0.00 LIG
9789ATOM 1404 O5 LIG 1 52.519 48.913 50.538 1.00 0.00 LIG
9790ATOM 1405 H1 LIG 1 47.701 45.024 49.279 1.00 0.00 LIG
9791ATOM 1406 H2 LIG 1 50.224 41.372 53.160 1.00 0.00 LIG
9792ATOM 1407 H3 LIG 1 46.678 39.022 52.468 1.00 0.00 LIG
9793ATOM 1408 H4 LIG 1 48.304 38.440 53.751 1.00 0.00 LIG
9794ATOM 1409 H5 LIG 1 45.386 41.454 50.266 1.00 0.00 LIG
9795ATOM 1410 H6 LIG 1 48.502 46.943 49.978 1.00 0.00 LIG
9796ATOM 1411 H7 LIG 1 51.843 44.506 51.260 1.00 0.00 LIG
9797ATOM 1412 H8 LIG 1 49.952 48.899 49.938 1.00 0.00 LIG
9798ATOM 1413 H9 LIG 1 53.296 46.487 51.187 1.00 0.00 LIG
9799ATOM 1414 H10 LIG 1 51.926 49.652 50.321 1.00 0.00 LIG
9800TER
9801REMARK Energy: 24.4058
9802REMARK SimpleFitness: 24.4058
9803REMARK FullFitness: -306.43
9804REMARK InterFull: -20.0298
9805REMARK IntraFull: 15.1488
9806REMARK solvFull: -401.784
9807REMARK surfFull: 100.235
9808REMARK extraFull: 0.0
9809REMARK deltaGcompsolvpol: -401.784
9810REMARK deltaGcompsolvnonpol: 100.235
9811REMARK deltaGprotsolvpol: -399.086
9812REMARK deltaGprotsolvnonpol: 100.807
9813REMARK deltaGligsolvpol: -10.945
9814REMARK deltaGligsolvnonpol: 6.20714
9815REMARK deltaGvdw: -20.0298
9816REMARK deltaGelec: 0.0
9817REMARK deltaG: -6.021409
9818REMARK Cluster: 26
9819REMARK ClusterRank: 3
9820ATOM 1385 C1 LIG 1 47.091 43.124 50.202 1.00 0.00 LIG
9821ATOM 1386 C2 LIG 1 48.017 44.267 49.985 1.00 0.00 LIG
9822ATOM 1387 C3 LIG 1 48.770 42.242 51.815 1.00 0.00 LIG
9823ATOM 1388 C4 LIG 1 47.519 42.080 51.178 1.00 0.00 LIG
9824ATOM 1389 C5 LIG 1 49.260 41.256 52.677 1.00 0.00 LIG
9825ATOM 1390 C6 LIG 1 46.768 40.910 51.426 1.00 0.00 LIG
9826ATOM 1391 C7 LIG 1 48.496 40.109 52.897 1.00 0.00 LIG
9827ATOM 1392 C8 LIG 1 47.256 39.922 52.285 1.00 0.00 LIG
9828ATOM 1393 C9 LIG 1 49.158 44.353 50.703 1.00 0.00 LIG
9829ATOM 1394 C10 LIG 1 50.045 45.544 50.612 1.00 0.00 LIG
9830ATOM 1395 C11 LIG 1 49.547 46.811 50.235 1.00 0.00 LIG
9831ATOM 1396 C12 LIG 1 51.412 45.456 50.964 1.00 0.00 LIG
9832ATOM 1397 C13 LIG 1 50.367 47.938 50.215 1.00 0.00 LIG
9833ATOM 1398 C14 LIG 1 52.248 46.575 50.921 1.00 0.00 LIG
9834ATOM 1399 C15 LIG 1 51.711 47.803 50.552 1.00 0.00 LIG
9835ATOM 1400 O1 LIG 1 49.593 43.358 51.601 1.00 0.00 LIG
9836ATOM 1401 O2 LIG 1 48.984 39.135 53.737 1.00 0.00 LIG
9837ATOM 1402 O3 LIG 1 45.542 40.676 50.835 1.00 0.00 LIG
9838ATOM 1403 O4 LIG 1 46.033 43.047 49.596 1.00 0.00 LIG
9839ATOM 1404 O5 LIG 1 52.519 48.913 50.538 1.00 0.00 LIG
9840ATOM 1405 H1 LIG 1 47.701 45.024 49.279 1.00 0.00 LIG
9841ATOM 1406 H2 LIG 1 50.224 41.372 53.160 1.00 0.00 LIG
9842ATOM 1407 H3 LIG 1 46.678 39.022 52.468 1.00 0.00 LIG
9843ATOM 1408 H4 LIG 1 48.304 38.440 53.751 1.00 0.00 LIG
9844ATOM 1409 H5 LIG 1 45.386 41.454 50.266 1.00 0.00 LIG
9845ATOM 1410 H6 LIG 1 48.502 46.943 49.978 1.00 0.00 LIG
9846ATOM 1411 H7 LIG 1 51.843 44.506 51.260 1.00 0.00 LIG
9847ATOM 1412 H8 LIG 1 49.952 48.899 49.938 1.00 0.00 LIG
9848ATOM 1413 H9 LIG 1 53.296 46.487 51.187 1.00 0.00 LIG
9849ATOM 1414 H10 LIG 1 51.926 49.652 50.321 1.00 0.00 LIG
9850TER
9851REMARK Energy: 24.383
9852REMARK SimpleFitness: 24.383
9853REMARK FullFitness: -306.3645
9854REMARK InterFull: -19.9151
9855REMARK IntraFull: 15.0926
9856REMARK solvFull: -401.775
9857REMARK surfFull: 100.233
9858REMARK extraFull: 0.0
9859REMARK deltaGcompsolvpol: -401.775
9860REMARK deltaGcompsolvnonpol: 100.233
9861REMARK deltaGprotsolvpol: -399.086
9862REMARK deltaGprotsolvnonpol: 100.807
9863REMARK deltaGligsolvpol: -10.9434
9864REMARK deltaGligsolvnonpol: 6.20737
9865REMARK deltaGvdw: -19.9151
9866REMARK deltaGelec: 0.0
9867REMARK deltaG: -6.0103164
9868REMARK Cluster: 26
9869REMARK ClusterRank: 4
9870ATOM 1385 C1 LIG 1 47.084 43.112 50.186 1.00 0.00 LIG
9871ATOM 1386 C2 LIG 1 48.009 44.257 49.976 1.00 0.00 LIG
9872ATOM 1387 C3 LIG 1 48.747 42.240 51.821 1.00 0.00 LIG
9873ATOM 1388 C4 LIG 1 47.505 42.071 51.167 1.00 0.00 LIG
9874ATOM 1389 C5 LIG 1 49.226 41.260 52.695 1.00 0.00 LIG
9875ATOM 1390 C6 LIG 1 46.755 40.899 51.410 1.00 0.00 LIG
9876ATOM 1391 C7 LIG 1 48.463 40.113 52.912 1.00 0.00 LIG
9877ATOM 1392 C8 LIG 1 47.233 39.918 52.283 1.00 0.00 LIG
9878ATOM 1393 C9 LIG 1 49.143 44.347 50.705 1.00 0.00 LIG
9879ATOM 1394 C10 LIG 1 50.033 45.535 50.613 1.00 0.00 LIG
9880ATOM 1395 C11 LIG 1 49.542 46.802 50.225 1.00 0.00 LIG
9881ATOM 1396 C12 LIG 1 51.400 45.443 50.967 1.00 0.00 LIG
9882ATOM 1397 C13 LIG 1 50.371 47.923 50.192 1.00 0.00 LIG
9883ATOM 1398 C14 LIG 1 52.244 46.555 50.911 1.00 0.00 LIG
9884ATOM 1399 C15 LIG 1 51.715 47.783 50.528 1.00 0.00 LIG
9885ATOM 1400 O1 LIG 1 49.567 43.359 51.614 1.00 0.00 LIG
9886ATOM 1401 O2 LIG 1 48.940 39.146 53.767 1.00 0.00 LIG
9887ATOM 1402 O3 LIG 1 45.539 40.657 50.802 1.00 0.00 LIG
9888ATOM 1403 O4 LIG 1 46.030 43.031 49.571 1.00 0.00 LIG
9889ATOM 1404 O5 LIG 1 52.534 48.885 50.488 1.00 0.00 LIG
9890ATOM 1405 H1 LIG 1 47.701 45.010 49.261 1.00 0.00 LIG
9891ATOM 1406 H2 LIG 1 50.182 41.383 53.193 1.00 0.00 LIG
9892ATOM 1407 H3 LIG 1 46.655 39.018 52.463 1.00 0.00 LIG
9893ATOM 1408 H4 LIG 1 48.261 38.450 53.774 1.00 0.00 LIG
9894ATOM 1409 H5 LIG 1 45.388 41.433 50.228 1.00 0.00 LIG
9895ATOM 1410 H6 LIG 1 48.498 46.938 49.965 1.00 0.00 LIG
9896ATOM 1411 H7 LIG 1 51.825 44.493 51.270 1.00 0.00 LIG
9897ATOM 1412 H8 LIG 1 49.964 48.883 49.901 1.00 0.00 LIG
9898ATOM 1413 H9 LIG 1 53.292 46.462 51.173 1.00 0.00 LIG
9899ATOM 1414 H10 LIG 1 51.949 49.622 50.243 1.00 0.00 LIG
9900TER
9901REMARK Energy: 24.383
9902REMARK SimpleFitness: 24.383
9903REMARK FullFitness: -306.3645
9904REMARK InterFull: -19.9151
9905REMARK IntraFull: 15.0926
9906REMARK solvFull: -401.775
9907REMARK surfFull: 100.233
9908REMARK extraFull: 0.0
9909REMARK deltaGcompsolvpol: -401.775
9910REMARK deltaGcompsolvnonpol: 100.233
9911REMARK deltaGprotsolvpol: -399.086
9912REMARK deltaGprotsolvnonpol: 100.807
9913REMARK deltaGligsolvpol: -10.9434
9914REMARK deltaGligsolvnonpol: 6.20737
9915REMARK deltaGvdw: -19.9151
9916REMARK deltaGelec: 0.0
9917REMARK deltaG: -6.0103164
9918REMARK Cluster: 26
9919REMARK ClusterRank: 5
9920ATOM 1385 C1 LIG 1 47.084 43.112 50.186 1.00 0.00 LIG
9921ATOM 1386 C2 LIG 1 48.009 44.257 49.976 1.00 0.00 LIG
9922ATOM 1387 C3 LIG 1 48.747 42.240 51.821 1.00 0.00 LIG
9923ATOM 1388 C4 LIG 1 47.505 42.071 51.167 1.00 0.00 LIG
9924ATOM 1389 C5 LIG 1 49.226 41.260 52.695 1.00 0.00 LIG
9925ATOM 1390 C6 LIG 1 46.755 40.899 51.410 1.00 0.00 LIG
9926ATOM 1391 C7 LIG 1 48.463 40.113 52.912 1.00 0.00 LIG
9927ATOM 1392 C8 LIG 1 47.233 39.918 52.283 1.00 0.00 LIG
9928ATOM 1393 C9 LIG 1 49.143 44.347 50.705 1.00 0.00 LIG
9929ATOM 1394 C10 LIG 1 50.033 45.535 50.613 1.00 0.00 LIG
9930ATOM 1395 C11 LIG 1 49.542 46.802 50.225 1.00 0.00 LIG
9931ATOM 1396 C12 LIG 1 51.400 45.443 50.967 1.00 0.00 LIG
9932ATOM 1397 C13 LIG 1 50.371 47.923 50.192 1.00 0.00 LIG
9933ATOM 1398 C14 LIG 1 52.244 46.555 50.911 1.00 0.00 LIG
9934ATOM 1399 C15 LIG 1 51.715 47.783 50.528 1.00 0.00 LIG
9935ATOM 1400 O1 LIG 1 49.567 43.359 51.614 1.00 0.00 LIG
9936ATOM 1401 O2 LIG 1 48.940 39.146 53.767 1.00 0.00 LIG
9937ATOM 1402 O3 LIG 1 45.539 40.657 50.802 1.00 0.00 LIG
9938ATOM 1403 O4 LIG 1 46.030 43.031 49.571 1.00 0.00 LIG
9939ATOM 1404 O5 LIG 1 52.534 48.885 50.488 1.00 0.00 LIG
9940ATOM 1405 H1 LIG 1 47.701 45.010 49.261 1.00 0.00 LIG
9941ATOM 1406 H2 LIG 1 50.182 41.383 53.193 1.00 0.00 LIG
9942ATOM 1407 H3 LIG 1 46.655 39.018 52.463 1.00 0.00 LIG
9943ATOM 1408 H4 LIG 1 48.261 38.450 53.774 1.00 0.00 LIG
9944ATOM 1409 H5 LIG 1 45.388 41.433 50.228 1.00 0.00 LIG
9945ATOM 1410 H6 LIG 1 48.498 46.938 49.965 1.00 0.00 LIG
9946ATOM 1411 H7 LIG 1 51.825 44.493 51.270 1.00 0.00 LIG
9947ATOM 1412 H8 LIG 1 49.964 48.883 49.901 1.00 0.00 LIG
9948ATOM 1413 H9 LIG 1 53.292 46.462 51.173 1.00 0.00 LIG
9949ATOM 1414 H10 LIG 1 51.949 49.622 50.243 1.00 0.00 LIG
9950TER
9951REMARK Energy: 24.383
9952REMARK SimpleFitness: 24.383
9953REMARK FullFitness: -306.3645
9954REMARK InterFull: -19.9151
9955REMARK IntraFull: 15.0926
9956REMARK solvFull: -401.775
9957REMARK surfFull: 100.233
9958REMARK extraFull: 0.0
9959REMARK deltaGcompsolvpol: -401.775
9960REMARK deltaGcompsolvnonpol: 100.233
9961REMARK deltaGprotsolvpol: -399.086
9962REMARK deltaGprotsolvnonpol: 100.807
9963REMARK deltaGligsolvpol: -10.9434
9964REMARK deltaGligsolvnonpol: 6.20737
9965REMARK deltaGvdw: -19.9151
9966REMARK deltaGelec: 0.0
9967REMARK deltaG: -6.0103164
9968REMARK Cluster: 26
9969REMARK ClusterRank: 6
9970ATOM 1385 C1 LIG 1 47.084 43.112 50.186 1.00 0.00 LIG
9971ATOM 1386 C2 LIG 1 48.009 44.257 49.976 1.00 0.00 LIG
9972ATOM 1387 C3 LIG 1 48.747 42.240 51.821 1.00 0.00 LIG
9973ATOM 1388 C4 LIG 1 47.505 42.071 51.167 1.00 0.00 LIG
9974ATOM 1389 C5 LIG 1 49.226 41.260 52.695 1.00 0.00 LIG
9975ATOM 1390 C6 LIG 1 46.755 40.899 51.410 1.00 0.00 LIG
9976ATOM 1391 C7 LIG 1 48.463 40.113 52.912 1.00 0.00 LIG
9977ATOM 1392 C8 LIG 1 47.233 39.918 52.283 1.00 0.00 LIG
9978ATOM 1393 C9 LIG 1 49.143 44.347 50.705 1.00 0.00 LIG
9979ATOM 1394 C10 LIG 1 50.033 45.535 50.613 1.00 0.00 LIG
9980ATOM 1395 C11 LIG 1 49.542 46.802 50.225 1.00 0.00 LIG
9981ATOM 1396 C12 LIG 1 51.400 45.443 50.967 1.00 0.00 LIG
9982ATOM 1397 C13 LIG 1 50.371 47.923 50.192 1.00 0.00 LIG
9983ATOM 1398 C14 LIG 1 52.244 46.555 50.911 1.00 0.00 LIG
9984ATOM 1399 C15 LIG 1 51.715 47.783 50.528 1.00 0.00 LIG
9985ATOM 1400 O1 LIG 1 49.567 43.359 51.614 1.00 0.00 LIG
9986ATOM 1401 O2 LIG 1 48.940 39.146 53.767 1.00 0.00 LIG
9987ATOM 1402 O3 LIG 1 45.539 40.657 50.802 1.00 0.00 LIG
9988ATOM 1403 O4 LIG 1 46.030 43.031 49.571 1.00 0.00 LIG
9989ATOM 1404 O5 LIG 1 52.534 48.885 50.488 1.00 0.00 LIG
9990ATOM 1405 H1 LIG 1 47.701 45.010 49.261 1.00 0.00 LIG
9991ATOM 1406 H2 LIG 1 50.182 41.383 53.193 1.00 0.00 LIG
9992ATOM 1407 H3 LIG 1 46.655 39.018 52.463 1.00 0.00 LIG
9993ATOM 1408 H4 LIG 1 48.261 38.450 53.774 1.00 0.00 LIG
9994ATOM 1409 H5 LIG 1 45.388 41.433 50.228 1.00 0.00 LIG
9995ATOM 1410 H6 LIG 1 48.498 46.938 49.965 1.00 0.00 LIG
9996ATOM 1411 H7 LIG 1 51.825 44.493 51.270 1.00 0.00 LIG
9997ATOM 1412 H8 LIG 1 49.964 48.883 49.901 1.00 0.00 LIG
9998ATOM 1413 H9 LIG 1 53.292 46.462 51.173 1.00 0.00 LIG
9999ATOM 1414 H10 LIG 1 51.949 49.622 50.243 1.00 0.00 LIG
10000TER
10001REMARK Energy: 24.383
10002REMARK SimpleFitness: 24.383
10003REMARK FullFitness: -306.3645
10004REMARK InterFull: -19.9151
10005REMARK IntraFull: 15.0926
10006REMARK solvFull: -401.775
10007REMARK surfFull: 100.233
10008REMARK extraFull: 0.0
10009REMARK deltaGcompsolvpol: -401.775
10010REMARK deltaGcompsolvnonpol: 100.233
10011REMARK deltaGprotsolvpol: -399.086
10012REMARK deltaGprotsolvnonpol: 100.807
10013REMARK deltaGligsolvpol: -10.9434
10014REMARK deltaGligsolvnonpol: 6.20737
10015REMARK deltaGvdw: -19.9151
10016REMARK deltaGelec: 0.0
10017REMARK deltaG: -6.0103164
10018REMARK Cluster: 26
10019REMARK ClusterRank: 7
10020ATOM 1385 C1 LIG 1 47.084 43.112 50.186 1.00 0.00 LIG
10021ATOM 1386 C2 LIG 1 48.009 44.257 49.976 1.00 0.00 LIG
10022ATOM 1387 C3 LIG 1 48.747 42.240 51.821 1.00 0.00 LIG
10023ATOM 1388 C4 LIG 1 47.505 42.071 51.167 1.00 0.00 LIG
10024ATOM 1389 C5 LIG 1 49.226 41.260 52.695 1.00 0.00 LIG
10025ATOM 1390 C6 LIG 1 46.755 40.899 51.410 1.00 0.00 LIG
10026ATOM 1391 C7 LIG 1 48.463 40.113 52.912 1.00 0.00 LIG
10027ATOM 1392 C8 LIG 1 47.233 39.918 52.283 1.00 0.00 LIG
10028ATOM 1393 C9 LIG 1 49.143 44.347 50.705 1.00 0.00 LIG
10029ATOM 1394 C10 LIG 1 50.033 45.535 50.613 1.00 0.00 LIG
10030ATOM 1395 C11 LIG 1 49.542 46.802 50.225 1.00 0.00 LIG
10031ATOM 1396 C12 LIG 1 51.400 45.443 50.967 1.00 0.00 LIG
10032ATOM 1397 C13 LIG 1 50.371 47.923 50.192 1.00 0.00 LIG
10033ATOM 1398 C14 LIG 1 52.244 46.555 50.911 1.00 0.00 LIG
10034ATOM 1399 C15 LIG 1 51.715 47.783 50.528 1.00 0.00 LIG
10035ATOM 1400 O1 LIG 1 49.567 43.359 51.614 1.00 0.00 LIG
10036ATOM 1401 O2 LIG 1 48.940 39.146 53.767 1.00 0.00 LIG
10037ATOM 1402 O3 LIG 1 45.539 40.657 50.802 1.00 0.00 LIG
10038ATOM 1403 O4 LIG 1 46.030 43.031 49.571 1.00 0.00 LIG
10039ATOM 1404 O5 LIG 1 52.534 48.885 50.488 1.00 0.00 LIG
10040ATOM 1405 H1 LIG 1 47.701 45.010 49.261 1.00 0.00 LIG
10041ATOM 1406 H2 LIG 1 50.182 41.383 53.193 1.00 0.00 LIG
10042ATOM 1407 H3 LIG 1 46.655 39.018 52.463 1.00 0.00 LIG
10043ATOM 1408 H4 LIG 1 48.261 38.450 53.774 1.00 0.00 LIG
10044ATOM 1409 H5 LIG 1 45.388 41.433 50.228 1.00 0.00 LIG
10045ATOM 1410 H6 LIG 1 48.498 46.938 49.965 1.00 0.00 LIG
10046ATOM 1411 H7 LIG 1 51.825 44.493 51.270 1.00 0.00 LIG
10047ATOM 1412 H8 LIG 1 49.964 48.883 49.901 1.00 0.00 LIG
10048ATOM 1413 H9 LIG 1 53.292 46.462 51.173 1.00 0.00 LIG
10049ATOM 1414 H10 LIG 1 51.949 49.622 50.243 1.00 0.00 LIG
10050TER
10051REMARK Energy: 20.3856
10052REMARK SimpleFitness: 20.3856
10053REMARK FullFitness: -306.27063
10054REMARK InterFull: -26.4835
10055REMARK IntraFull: 15.2026
10056REMARK solvFull: -394.793
10057REMARK surfFull: 99.8033
10058REMARK extraFull: 0.0
10059REMARK deltaGcompsolvpol: -394.793
10060REMARK deltaGcompsolvnonpol: 99.8033
10061REMARK deltaGprotsolvpol: -399.086
10062REMARK deltaGprotsolvnonpol: 100.807
10063REMARK deltaGligsolvpol: -10.8059
10064REMARK deltaGligsolvnonpol: 6.20683
10065REMARK deltaGvdw: -26.4835
10066REMARK deltaGelec: 0.0
10067REMARK deltaG: -6.2534027
10068REMARK Cluster: 27
10069REMARK ClusterRank: 0
10070ATOM 1385 C1 LIG 1 59.640 49.518 45.335 1.00 0.00 LIG
10071ATOM 1386 C2 LIG 1 59.414 50.290 46.586 1.00 0.00 LIG
10072ATOM 1387 C3 LIG 1 60.181 51.695 44.253 1.00 0.00 LIG
10073ATOM 1388 C4 LIG 1 60.014 50.297 44.120 1.00 0.00 LIG
10074ATOM 1389 C5 LIG 1 60.477 52.485 43.139 1.00 0.00 LIG
10075ATOM 1390 C6 LIG 1 60.152 49.710 42.844 1.00 0.00 LIG
10076ATOM 1391 C7 LIG 1 60.603 51.874 41.891 1.00 0.00 LIG
10077ATOM 1392 C8 LIG 1 60.445 50.497 41.727 1.00 0.00 LIG
10078ATOM 1393 C9 LIG 1 59.582 51.630 46.591 1.00 0.00 LIG
10079ATOM 1394 C10 LIG 1 59.212 52.449 47.773 1.00 0.00 LIG
10080ATOM 1395 C11 LIG 1 59.229 51.919 49.083 1.00 0.00 LIG
10081ATOM 1396 C12 LIG 1 58.886 53.815 47.622 1.00 0.00 LIG
10082ATOM 1397 C13 LIG 1 58.941 52.719 50.190 1.00 0.00 LIG
10083ATOM 1398 C14 LIG 1 58.613 54.624 48.725 1.00 0.00 LIG
10084ATOM 1399 C15 LIG 1 58.651 54.066 49.999 1.00 0.00 LIG
10085ATOM 1400 O1 LIG 1 60.034 52.363 45.477 1.00 0.00 LIG
10086ATOM 1401 O2 LIG 1 60.886 52.655 40.794 1.00 0.00 LIG
10087ATOM 1402 O3 LIG 1 60.000 48.353 42.633 1.00 0.00 LIG
10088ATOM 1403 O4 LIG 1 59.470 48.307 45.301 1.00 0.00 LIG
10089ATOM 1404 O5 LIG 1 58.409 54.865 51.092 1.00 0.00 LIG
10090ATOM 1405 H1 LIG 1 59.047 49.739 47.442 1.00 0.00 LIG
10091ATOM 1406 H2 LIG 1 60.595 53.559 43.239 1.00 0.00 LIG
10092ATOM 1407 H3 LIG 1 60.545 50.041 40.747 1.00 0.00 LIG
10093ATOM 1408 H4 LIG 1 60.901 52.043 40.039 1.00 0.00 LIG
10094ATOM 1409 H5 LIG 1 59.793 47.986 43.514 1.00 0.00 LIG
10095ATOM 1410 H6 LIG 1 59.480 50.878 49.257 1.00 0.00 LIG
10096ATOM 1411 H7 LIG 1 58.849 54.267 46.636 1.00 0.00 LIG
10097ATOM 1412 H8 LIG 1 58.961 52.295 51.188 1.00 0.00 LIG
10098ATOM 1413 H9 LIG 1 58.385 55.673 48.579 1.00 0.00 LIG
10099ATOM 1414 H10 LIG 1 58.233 55.748 50.724 1.00 0.00 LIG
10100TER
10101REMARK Energy: 22.1422
10102REMARK SimpleFitness: 22.1422
10103REMARK FullFitness: -304.95087
10104REMARK InterFull: -22.4545
10105REMARK IntraFull: 14.8236
10106REMARK solvFull: -396.856
10107REMARK surfFull: 99.536
10108REMARK extraFull: 0.0
10109REMARK deltaGcompsolvpol: -396.856
10110REMARK deltaGcompsolvnonpol: 99.536
10111REMARK deltaGprotsolvpol: -399.086
10112REMARK deltaGprotsolvnonpol: 100.807
10113REMARK deltaGligsolvpol: -10.7846
10114REMARK deltaGligsolvnonpol: 6.25041
10115REMARK deltaGvdw: -22.4545
10116REMARK deltaGelec: 0.0
10117REMARK deltaG: -6.0292263
10118REMARK Cluster: 27
10119REMARK ClusterRank: 1
10120ATOM 1385 C1 LIG 1 61.633 50.180 45.712 1.00 0.00 LIG
10121ATOM 1386 C2 LIG 1 61.001 50.819 46.898 1.00 0.00 LIG
10122ATOM 1387 C3 LIG 1 60.489 51.906 44.328 1.00 0.00 LIG
10123ATOM 1388 C4 LIG 1 61.325 50.767 44.377 1.00 0.00 LIG
10124ATOM 1389 C5 LIG 1 60.207 52.526 43.108 1.00 0.00 LIG
10125ATOM 1390 C6 LIG 1 61.866 50.260 43.175 1.00 0.00 LIG
10126ATOM 1391 C7 LIG 1 60.763 52.005 41.939 1.00 0.00 LIG
10127ATOM 1392 C8 LIG 1 61.586 50.878 41.955 1.00 0.00 LIG
10128ATOM 1393 C9 LIG 1 60.233 51.917 46.728 1.00 0.00 LIG
10129ATOM 1394 C10 LIG 1 59.753 52.694 47.890 1.00 0.00 LIG
10130ATOM 1395 C11 LIG 1 59.304 52.064 49.070 1.00 0.00 LIG
10131ATOM 1396 C12 LIG 1 59.728 54.102 47.834 1.00 0.00 LIG
10132ATOM 1397 C13 LIG 1 58.861 52.819 50.160 1.00 0.00 LIG
10133ATOM 1398 C14 LIG 1 59.284 54.860 48.917 1.00 0.00 LIG
10134ATOM 1399 C15 LIG 1 58.857 54.208 50.068 1.00 0.00 LIG
10135ATOM 1400 O1 LIG 1 59.926 52.483 45.476 1.00 0.00 LIG
10136ATOM 1401 O2 LIG 1 60.500 52.625 40.739 1.00 0.00 LIG
10137ATOM 1402 O3 LIG 1 62.685 49.147 43.140 1.00 0.00 LIG
10138ATOM 1403 O4 LIG 1 62.399 49.235 45.834 1.00 0.00 LIG
10139ATOM 1404 O5 LIG 1 58.437 54.953 51.144 1.00 0.00 LIG
10140ATOM 1405 H1 LIG 1 61.236 50.405 47.871 1.00 0.00 LIG
10141ATOM 1406 H2 LIG 1 59.571 53.405 43.069 1.00 0.00 LIG
10142ATOM 1407 H3 LIG 1 62.009 50.488 41.035 1.00 0.00 LIG
10143ATOM 1408 H4 LIG 1 60.971 52.101 40.068 1.00 0.00 LIG
10144ATOM 1409 H5 LIG 1 62.774 48.873 44.073 1.00 0.00 LIG
10145ATOM 1410 H6 LIG 1 59.301 50.982 49.150 1.00 0.00 LIG
10146ATOM 1411 H7 LIG 1 60.070 54.621 46.946 1.00 0.00 LIG
10147ATOM 1412 H8 LIG 1 58.537 52.330 51.070 1.00 0.00 LIG
10148ATOM 1413 H9 LIG 1 59.284 55.941 48.856 1.00 0.00 LIG
10149ATOM 1414 H10 LIG 1 58.495 55.877 50.848 1.00 0.00 LIG
10150TER
10151REMARK Energy: 23.51
10152REMARK SimpleFitness: 23.51
10153REMARK FullFitness: -300.8136
10154REMARK InterFull: -16.8568
10155REMARK IntraFull: 15.7212
10156REMARK solvFull: -399.682
10157REMARK surfFull: 100.004
10158REMARK extraFull: 0.0
10159REMARK deltaGcompsolvpol: -399.682
10160REMARK deltaGcompsolvnonpol: 100.004
10161REMARK deltaGprotsolvpol: -399.086
10162REMARK deltaGprotsolvnonpol: 100.807
10163REMARK deltaGligsolvpol: -10.8154
10164REMARK deltaGligsolvnonpol: 6.35605
10165REMARK deltaGvdw: -16.8568
10166REMARK deltaGelec: 0.0
10167REMARK deltaG: -5.6364727
10168REMARK Cluster: 27
10169REMARK ClusterRank: 2
10170ATOM 1385 C1 LIG 1 60.110 51.277 44.674 1.00 0.00 LIG
10171ATOM 1386 C2 LIG 1 60.055 51.861 46.043 1.00 0.00 LIG
10172ATOM 1387 C3 LIG 1 60.806 53.535 43.878 1.00 0.00 LIG
10173ATOM 1388 C4 LIG 1 60.475 52.198 43.555 1.00 0.00 LIG
10174ATOM 1389 C5 LIG 1 61.091 54.459 42.870 1.00 0.00 LIG
10175ATOM 1390 C6 LIG 1 60.445 51.809 42.198 1.00 0.00 LIG
10176ATOM 1391 C7 LIG 1 61.042 54.046 41.539 1.00 0.00 LIG
10177ATOM 1392 C8 LIG 1 60.727 52.732 41.188 1.00 0.00 LIG
10178ATOM 1393 C9 LIG 1 60.371 53.161 46.211 1.00 0.00 LIG
10179ATOM 1394 C10 LIG 1 60.145 53.831 47.499 1.00 0.00 LIG
10180ATOM 1395 C11 LIG 1 58.856 53.875 48.063 1.00 0.00 LIG
10181ATOM 1396 C12 LIG 1 61.175 54.586 48.090 1.00 0.00 LIG
10182ATOM 1397 C13 LIG 1 58.598 54.672 49.181 1.00 0.00 LIG
10183ATOM 1398 C14 LIG 1 60.924 55.374 49.216 1.00 0.00 LIG
10184ATOM 1399 C15 LIG 1 59.634 55.417 49.739 1.00 0.00 LIG
10185ATOM 1400 O1 LIG 1 60.846 54.007 45.197 1.00 0.00 LIG
10186ATOM 1401 O2 LIG 1 61.296 54.966 40.548 1.00 0.00 LIG
10187ATOM 1402 O3 LIG 1 60.136 50.522 41.804 1.00 0.00 LIG
10188ATOM 1403 O4 LIG 1 59.813 50.108 44.476 1.00 0.00 LIG
10189ATOM 1404 O5 LIG 1 59.371 56.232 50.815 1.00 0.00 LIG
10190ATOM 1405 H1 LIG 1 59.704 51.229 46.849 1.00 0.00 LIG
10191ATOM 1406 H2 LIG 1 61.330 55.488 43.118 1.00 0.00 LIG
10192ATOM 1407 H3 LIG 1 60.691 52.432 40.146 1.00 0.00 LIG
10193ATOM 1408 H4 LIG 1 61.183 54.482 39.712 1.00 0.00 LIG
10194ATOM 1409 H5 LIG 1 59.968 50.040 42.637 1.00 0.00 LIG
10195ATOM 1410 H6 LIG 1 58.042 53.316 47.616 1.00 0.00 LIG
10196ATOM 1411 H7 LIG 1 62.174 54.570 47.669 1.00 0.00 LIG
10197ATOM 1412 H8 LIG 1 57.600 54.725 49.596 1.00 0.00 LIG
10198ATOM 1413 H9 LIG 1 61.723 55.949 49.667 1.00 0.00 LIG
10199ATOM 1414 H10 LIG 1 60.203 56.704 50.988 1.00 0.00 LIG
10200TER
10201REMARK Energy: 23.1497
10202REMARK SimpleFitness: 23.1497
10203REMARK FullFitness: -300.3821
10204REMARK InterFull: -16.6926
10205REMARK IntraFull: 15.2026
10206REMARK solvFull: -398.579
10207REMARK surfFull: 99.6869
10208REMARK extraFull: 0.0
10209REMARK deltaGcompsolvpol: -398.579
10210REMARK deltaGcompsolvnonpol: 99.6869
10211REMARK deltaGprotsolvpol: -399.086
10212REMARK deltaGprotsolvnonpol: 100.807
10213REMARK deltaGligsolvpol: -10.8152
10214REMARK deltaGligsolvnonpol: 6.27996
10215REMARK deltaGvdw: -16.6926
10216REMARK deltaGelec: 0.0
10217REMARK deltaG: -5.576248
10218REMARK Cluster: 27
10219REMARK ClusterRank: 3
10220ATOM 1385 C1 LIG 1 59.226 50.214 46.468 1.00 0.00 LIG
10221ATOM 1386 C2 LIG 1 59.272 51.213 47.571 1.00 0.00 LIG
10222ATOM 1387 C3 LIG 1 60.607 51.806 45.139 1.00 0.00 LIG
10223ATOM 1388 C4 LIG 1 59.970 50.546 45.218 1.00 0.00 LIG
10224ATOM 1389 C5 LIG 1 61.254 52.200 43.965 1.00 0.00 LIG
10225ATOM 1390 C6 LIG 1 59.999 49.691 44.095 1.00 0.00 LIG
10226ATOM 1391 C7 LIG 1 61.263 51.334 42.872 1.00 0.00 LIG
10227ATOM 1392 C8 LIG 1 60.646 50.082 42.920 1.00 0.00 LIG
10228ATOM 1393 C9 LIG 1 59.917 52.382 47.375 1.00 0.00 LIG
10229ATOM 1394 C10 LIG 1 59.915 53.435 48.409 1.00 0.00 LIG
10230ATOM 1395 C11 LIG 1 58.729 53.798 49.080 1.00 0.00 LIG
10231ATOM 1396 C12 LIG 1 61.073 54.206 48.628 1.00 0.00 LIG
10232ATOM 1397 C13 LIG 1 58.695 54.915 49.919 1.00 0.00 LIG
10233ATOM 1398 C14 LIG 1 61.046 55.323 49.465 1.00 0.00 LIG
10234ATOM 1399 C15 LIG 1 59.851 55.674 50.086 1.00 0.00 LIG
10235ATOM 1400 O1 LIG 1 60.617 52.719 46.203 1.00 0.00 LIG
10236ATOM 1401 O2 LIG 1 61.897 51.729 41.716 1.00 0.00 LIG
10237ATOM 1402 O3 LIG 1 59.406 48.442 44.100 1.00 0.00 LIG
10238ATOM 1403 O4 LIG 1 58.516 49.222 46.542 1.00 0.00 LIG
10239ATOM 1404 O5 LIG 1 59.809 56.798 50.877 1.00 0.00 LIG
10240ATOM 1405 H1 LIG 1 58.737 50.978 48.483 1.00 0.00 LIG
10241ATOM 1406 H2 LIG 1 61.739 53.169 43.902 1.00 0.00 LIG
10242ATOM 1407 H3 LIG 1 60.665 49.423 42.059 1.00 0.00 LIG
10243ATOM 1408 H4 LIG 1 61.773 50.995 41.089 1.00 0.00 LIG
10244ATOM 1409 H5 LIG 1 58.995 48.365 44.983 1.00 0.00 LIG
10245ATOM 1410 H6 LIG 1 57.816 53.232 48.930 1.00 0.00 LIG
10246ATOM 1411 H7 LIG 1 62.003 53.946 48.134 1.00 0.00 LIG
10247ATOM 1412 H8 LIG 1 57.775 55.198 50.417 1.00 0.00 LIG
10248ATOM 1413 H9 LIG 1 61.947 55.902 49.622 1.00 0.00 LIG
10249ATOM 1414 H10 LIG 1 60.697 57.190 50.817 1.00 0.00 LIG
10250TER
10251REMARK Energy: 22.7426
10252REMARK SimpleFitness: 22.7426
10253REMARK FullFitness: -298.9601
10254REMARK InterFull: -18.9545
10255REMARK IntraFull: 15.5079
10256REMARK solvFull: -395.036
10257REMARK surfFull: 99.5225
10258REMARK extraFull: 0.0
10259REMARK deltaGcompsolvpol: -395.036
10260REMARK deltaGcompsolvnonpol: 99.5225
10261REMARK deltaGprotsolvpol: -399.086
10262REMARK deltaGprotsolvnonpol: 100.807
10263REMARK deltaGligsolvpol: -10.8797
10264REMARK deltaGligsolvnonpol: 6.35222
10265REMARK deltaGvdw: -18.9545
10266REMARK deltaGelec: 0.0
10267REMARK deltaG: -5.5918326
10268REMARK Cluster: 27
10269REMARK ClusterRank: 4
10270ATOM 1385 C1 LIG 1 59.708 50.283 45.792 1.00 0.00 LIG
10271ATOM 1386 C2 LIG 1 59.667 51.207 46.959 1.00 0.00 LIG
10272ATOM 1387 C3 LIG 1 60.235 52.278 44.391 1.00 0.00 LIG
10273ATOM 1388 C4 LIG 1 59.998 50.884 44.456 1.00 0.00 LIG
10274ATOM 1389 C5 LIG 1 60.470 52.901 43.162 1.00 0.00 LIG
10275ATOM 1390 C6 LIG 1 59.997 50.133 43.261 1.00 0.00 LIG
10276ATOM 1391 C7 LIG 1 60.466 52.129 42.001 1.00 0.00 LIG
10277ATOM 1392 C8 LIG 1 60.230 50.754 42.031 1.00 0.00 LIG
10278ATOM 1393 C9 LIG 1 59.917 52.517 46.762 1.00 0.00 LIG
10279ATOM 1394 C10 LIG 1 59.896 53.460 47.885 1.00 0.00 LIG
10280ATOM 1395 C11 LIG 1 61.049 54.202 48.195 1.00 0.00 LIG
10281ATOM 1396 C12 LIG 1 58.697 53.735 48.568 1.00 0.00 LIG
10282ATOM 1397 C13 LIG 1 61.006 55.208 49.161 1.00 0.00 LIG
10283ATOM 1398 C14 LIG 1 58.647 54.752 49.526 1.00 0.00 LIG
10284ATOM 1399 C15 LIG 1 59.802 55.482 49.804 1.00 0.00 LIG
10285ATOM 1400 O1 LIG 1 60.233 53.102 45.526 1.00 0.00 LIG
10286ATOM 1401 O2 LIG 1 60.699 52.745 40.792 1.00 0.00 LIG
10287ATOM 1402 O3 LIG 1 59.768 48.770 43.241 1.00 0.00 LIG
10288ATOM 1403 O4 LIG 1 59.466 49.091 45.917 1.00 0.00 LIG
10289ATOM 1404 O5 LIG 1 59.750 56.509 50.719 1.00 0.00 LIG
10290ATOM 1405 H1 LIG 1 59.435 50.786 47.930 1.00 0.00 LIG
10291ATOM 1406 H2 LIG 1 60.647 53.970 43.111 1.00 0.00 LIG
10292ATOM 1407 H3 LIG 1 60.227 50.173 41.115 1.00 0.00 LIG
10293ATOM 1408 H4 LIG 1 60.618 52.042 40.125 1.00 0.00 LIG
10294ATOM 1409 H5 LIG 1 59.622 48.529 44.177 1.00 0.00 LIG
10295ATOM 1410 H6 LIG 1 61.982 54.003 47.678 1.00 0.00 LIG
10296ATOM 1411 H7 LIG 1 57.794 53.179 48.338 1.00 0.00 LIG
10297ATOM 1412 H8 LIG 1 61.898 55.775 49.398 1.00 0.00 LIG
10298ATOM 1413 H9 LIG 1 57.717 54.974 50.035 1.00 0.00 LIG
10299ATOM 1414 H10 LIG 1 58.817 56.564 50.987 1.00 0.00 LIG
10300TER
10301REMARK Energy: 25.5562
10302REMARK SimpleFitness: 25.5562
10303REMARK FullFitness: -306.09207
10304REMARK InterFull: -20.3534
10305REMARK IntraFull: 15.7463
10306REMARK solvFull: -401.727
10307REMARK surfFull: 100.242
10308REMARK extraFull: 0.0
10309REMARK deltaGcompsolvpol: -401.727
10310REMARK deltaGcompsolvnonpol: 100.242
10311REMARK deltaGprotsolvpol: -399.086
10312REMARK deltaGprotsolvnonpol: 100.807
10313REMARK deltaGligsolvpol: -10.7919
10314REMARK deltaGligsolvnonpol: 6.17564
10315REMARK deltaGvdw: -20.3534
10316REMARK deltaGelec: 0.0
10317REMARK deltaG: -6.0542607
10318REMARK Cluster: 28
10319REMARK ClusterRank: 0
10320ATOM 1385 C1 LIG 1 51.577 41.604 52.801 1.00 0.00 LIG
10321ATOM 1386 C2 LIG 1 51.977 42.899 52.192 1.00 0.00 LIG
10322ATOM 1387 C3 LIG 1 49.279 42.077 51.973 1.00 0.00 LIG
10323ATOM 1388 C4 LIG 1 50.149 41.203 52.665 1.00 0.00 LIG
10324ATOM 1389 C5 LIG 1 47.934 41.741 51.795 1.00 0.00 LIG
10325ATOM 1390 C6 LIG 1 49.643 39.984 53.166 1.00 0.00 LIG
10326ATOM 1391 C7 LIG 1 47.465 40.529 52.301 1.00 0.00 LIG
10327ATOM 1392 C8 LIG 1 48.301 39.644 52.984 1.00 0.00 LIG
10328ATOM 1393 C9 LIG 1 51.058 43.671 51.570 1.00 0.00 LIG
10329ATOM 1394 C10 LIG 1 51.376 45.053 51.102 1.00 0.00 LIG
10330ATOM 1395 C11 LIG 1 52.694 45.565 51.107 1.00 0.00 LIG
10331ATOM 1396 C12 LIG 1 50.345 45.937 50.695 1.00 0.00 LIG
10332ATOM 1397 C13 LIG 1 52.958 46.893 50.779 1.00 0.00 LIG
10333ATOM 1398 C14 LIG 1 50.600 47.275 50.385 1.00 0.00 LIG
10334ATOM 1399 C15 LIG 1 51.910 47.735 50.443 1.00 0.00 LIG
10335ATOM 1400 O1 LIG 1 49.710 43.287 51.410 1.00 0.00 LIG
10336ATOM 1401 O2 LIG 1 46.143 40.196 52.114 1.00 0.00 LIG
10337ATOM 1402 O3 LIG 1 50.433 39.074 53.841 1.00 0.00 LIG
10338ATOM 1403 O4 LIG 1 52.396 40.900 53.374 1.00 0.00 LIG
10339ATOM 1404 O5 LIG 1 52.184 49.045 50.142 1.00 0.00 LIG
10340ATOM 1405 H1 LIG 1 53.012 43.186 52.323 1.00 0.00 LIG
10341ATOM 1406 H2 LIG 1 47.266 42.406 51.259 1.00 0.00 LIG
10342ATOM 1407 H3 LIG 1 47.918 38.704 53.367 1.00 0.00 LIG
10343ATOM 1408 H4 LIG 1 46.032 39.330 52.542 1.00 0.00 LIG
10344ATOM 1409 H5 LIG 1 51.321 39.481 53.861 1.00 0.00 LIG
10345ATOM 1410 H6 LIG 1 53.537 44.940 51.373 1.00 0.00 LIG
10346ATOM 1411 H7 LIG 1 49.315 45.601 50.651 1.00 0.00 LIG
10347ATOM 1412 H8 LIG 1 53.970 47.271 50.792 1.00 0.00 LIG
10348ATOM 1413 H9 LIG 1 49.786 47.936 50.108 1.00 0.00 LIG
10349ATOM 1414 H10 LIG 1 51.314 49.450 49.978 1.00 0.00 LIG
10350TER
10351REMARK Energy: 25.5562
10352REMARK SimpleFitness: 25.5562
10353REMARK FullFitness: -306.09207
10354REMARK InterFull: -20.3534
10355REMARK IntraFull: 15.7463
10356REMARK solvFull: -401.727
10357REMARK surfFull: 100.242
10358REMARK extraFull: 0.0
10359REMARK deltaGcompsolvpol: -401.727
10360REMARK deltaGcompsolvnonpol: 100.242
10361REMARK deltaGprotsolvpol: -399.086
10362REMARK deltaGprotsolvnonpol: 100.807
10363REMARK deltaGligsolvpol: -10.7919
10364REMARK deltaGligsolvnonpol: 6.17564
10365REMARK deltaGvdw: -20.3534
10366REMARK deltaGelec: 0.0
10367REMARK deltaG: -6.0542607
10368REMARK Cluster: 28
10369REMARK ClusterRank: 1
10370ATOM 1385 C1 LIG 1 51.577 41.604 52.801 1.00 0.00 LIG
10371ATOM 1386 C2 LIG 1 51.977 42.899 52.192 1.00 0.00 LIG
10372ATOM 1387 C3 LIG 1 49.279 42.077 51.973 1.00 0.00 LIG
10373ATOM 1388 C4 LIG 1 50.149 41.203 52.665 1.00 0.00 LIG
10374ATOM 1389 C5 LIG 1 47.934 41.741 51.795 1.00 0.00 LIG
10375ATOM 1390 C6 LIG 1 49.643 39.984 53.166 1.00 0.00 LIG
10376ATOM 1391 C7 LIG 1 47.465 40.529 52.301 1.00 0.00 LIG
10377ATOM 1392 C8 LIG 1 48.301 39.644 52.984 1.00 0.00 LIG
10378ATOM 1393 C9 LIG 1 51.058 43.671 51.570 1.00 0.00 LIG
10379ATOM 1394 C10 LIG 1 51.376 45.053 51.102 1.00 0.00 LIG
10380ATOM 1395 C11 LIG 1 52.694 45.565 51.107 1.00 0.00 LIG
10381ATOM 1396 C12 LIG 1 50.345 45.937 50.695 1.00 0.00 LIG
10382ATOM 1397 C13 LIG 1 52.958 46.893 50.779 1.00 0.00 LIG
10383ATOM 1398 C14 LIG 1 50.600 47.275 50.385 1.00 0.00 LIG
10384ATOM 1399 C15 LIG 1 51.910 47.735 50.443 1.00 0.00 LIG
10385ATOM 1400 O1 LIG 1 49.710 43.287 51.410 1.00 0.00 LIG
10386ATOM 1401 O2 LIG 1 46.143 40.196 52.114 1.00 0.00 LIG
10387ATOM 1402 O3 LIG 1 50.433 39.074 53.841 1.00 0.00 LIG
10388ATOM 1403 O4 LIG 1 52.396 40.900 53.374 1.00 0.00 LIG
10389ATOM 1404 O5 LIG 1 52.184 49.045 50.142 1.00 0.00 LIG
10390ATOM 1405 H1 LIG 1 53.012 43.186 52.323 1.00 0.00 LIG
10391ATOM 1406 H2 LIG 1 47.266 42.406 51.259 1.00 0.00 LIG
10392ATOM 1407 H3 LIG 1 47.918 38.704 53.367 1.00 0.00 LIG
10393ATOM 1408 H4 LIG 1 46.032 39.330 52.542 1.00 0.00 LIG
10394ATOM 1409 H5 LIG 1 51.321 39.481 53.861 1.00 0.00 LIG
10395ATOM 1410 H6 LIG 1 53.537 44.940 51.373 1.00 0.00 LIG
10396ATOM 1411 H7 LIG 1 49.315 45.601 50.651 1.00 0.00 LIG
10397ATOM 1412 H8 LIG 1 53.970 47.271 50.792 1.00 0.00 LIG
10398ATOM 1413 H9 LIG 1 49.786 47.936 50.108 1.00 0.00 LIG
10399ATOM 1414 H10 LIG 1 51.314 49.450 49.978 1.00 0.00 LIG
10400TER
10401REMARK Energy: 25.5562
10402REMARK SimpleFitness: 25.5562
10403REMARK FullFitness: -306.09207
10404REMARK InterFull: -20.3534
10405REMARK IntraFull: 15.7463
10406REMARK solvFull: -401.727
10407REMARK surfFull: 100.242
10408REMARK extraFull: 0.0
10409REMARK deltaGcompsolvpol: -401.727
10410REMARK deltaGcompsolvnonpol: 100.242
10411REMARK deltaGprotsolvpol: -399.086
10412REMARK deltaGprotsolvnonpol: 100.807
10413REMARK deltaGligsolvpol: -10.7919
10414REMARK deltaGligsolvnonpol: 6.17564
10415REMARK deltaGvdw: -20.3534
10416REMARK deltaGelec: 0.0
10417REMARK deltaG: -6.0542607
10418REMARK Cluster: 28
10419REMARK ClusterRank: 2
10420ATOM 1385 C1 LIG 1 51.577 41.604 52.801 1.00 0.00 LIG
10421ATOM 1386 C2 LIG 1 51.977 42.899 52.192 1.00 0.00 LIG
10422ATOM 1387 C3 LIG 1 49.279 42.077 51.973 1.00 0.00 LIG
10423ATOM 1388 C4 LIG 1 50.149 41.203 52.665 1.00 0.00 LIG
10424ATOM 1389 C5 LIG 1 47.934 41.741 51.795 1.00 0.00 LIG
10425ATOM 1390 C6 LIG 1 49.643 39.984 53.166 1.00 0.00 LIG
10426ATOM 1391 C7 LIG 1 47.465 40.529 52.301 1.00 0.00 LIG
10427ATOM 1392 C8 LIG 1 48.301 39.644 52.984 1.00 0.00 LIG
10428ATOM 1393 C9 LIG 1 51.058 43.671 51.570 1.00 0.00 LIG
10429ATOM 1394 C10 LIG 1 51.376 45.053 51.102 1.00 0.00 LIG
10430ATOM 1395 C11 LIG 1 52.694 45.565 51.107 1.00 0.00 LIG
10431ATOM 1396 C12 LIG 1 50.345 45.937 50.695 1.00 0.00 LIG
10432ATOM 1397 C13 LIG 1 52.958 46.893 50.779 1.00 0.00 LIG
10433ATOM 1398 C14 LIG 1 50.600 47.275 50.385 1.00 0.00 LIG
10434ATOM 1399 C15 LIG 1 51.910 47.735 50.443 1.00 0.00 LIG
10435ATOM 1400 O1 LIG 1 49.710 43.287 51.410 1.00 0.00 LIG
10436ATOM 1401 O2 LIG 1 46.143 40.196 52.114 1.00 0.00 LIG
10437ATOM 1402 O3 LIG 1 50.433 39.074 53.841 1.00 0.00 LIG
10438ATOM 1403 O4 LIG 1 52.396 40.900 53.374 1.00 0.00 LIG
10439ATOM 1404 O5 LIG 1 52.184 49.045 50.142 1.00 0.00 LIG
10440ATOM 1405 H1 LIG 1 53.012 43.186 52.323 1.00 0.00 LIG
10441ATOM 1406 H2 LIG 1 47.266 42.406 51.259 1.00 0.00 LIG
10442ATOM 1407 H3 LIG 1 47.918 38.704 53.367 1.00 0.00 LIG
10443ATOM 1408 H4 LIG 1 46.032 39.330 52.542 1.00 0.00 LIG
10444ATOM 1409 H5 LIG 1 51.321 39.481 53.861 1.00 0.00 LIG
10445ATOM 1410 H6 LIG 1 53.537 44.940 51.373 1.00 0.00 LIG
10446ATOM 1411 H7 LIG 1 49.315 45.601 50.651 1.00 0.00 LIG
10447ATOM 1412 H8 LIG 1 53.970 47.271 50.792 1.00 0.00 LIG
10448ATOM 1413 H9 LIG 1 49.786 47.936 50.108 1.00 0.00 LIG
10449ATOM 1414 H10 LIG 1 51.314 49.450 49.978 1.00 0.00 LIG
10450TER
10451REMARK Energy: 25.5562
10452REMARK SimpleFitness: 25.5562
10453REMARK FullFitness: -306.09207
10454REMARK InterFull: -20.3534
10455REMARK IntraFull: 15.7463
10456REMARK solvFull: -401.727
10457REMARK surfFull: 100.242
10458REMARK extraFull: 0.0
10459REMARK deltaGcompsolvpol: -401.727
10460REMARK deltaGcompsolvnonpol: 100.242
10461REMARK deltaGprotsolvpol: -399.086
10462REMARK deltaGprotsolvnonpol: 100.807
10463REMARK deltaGligsolvpol: -10.7919
10464REMARK deltaGligsolvnonpol: 6.17564
10465REMARK deltaGvdw: -20.3534
10466REMARK deltaGelec: 0.0
10467REMARK deltaG: -6.0542607
10468REMARK Cluster: 28
10469REMARK ClusterRank: 3
10470ATOM 1385 C1 LIG 1 51.577 41.604 52.801 1.00 0.00 LIG
10471ATOM 1386 C2 LIG 1 51.977 42.899 52.192 1.00 0.00 LIG
10472ATOM 1387 C3 LIG 1 49.279 42.077 51.973 1.00 0.00 LIG
10473ATOM 1388 C4 LIG 1 50.149 41.203 52.665 1.00 0.00 LIG
10474ATOM 1389 C5 LIG 1 47.934 41.741 51.795 1.00 0.00 LIG
10475ATOM 1390 C6 LIG 1 49.643 39.984 53.166 1.00 0.00 LIG
10476ATOM 1391 C7 LIG 1 47.465 40.529 52.301 1.00 0.00 LIG
10477ATOM 1392 C8 LIG 1 48.301 39.644 52.984 1.00 0.00 LIG
10478ATOM 1393 C9 LIG 1 51.058 43.671 51.570 1.00 0.00 LIG
10479ATOM 1394 C10 LIG 1 51.376 45.053 51.102 1.00 0.00 LIG
10480ATOM 1395 C11 LIG 1 52.694 45.565 51.107 1.00 0.00 LIG
10481ATOM 1396 C12 LIG 1 50.345 45.937 50.695 1.00 0.00 LIG
10482ATOM 1397 C13 LIG 1 52.958 46.893 50.779 1.00 0.00 LIG
10483ATOM 1398 C14 LIG 1 50.600 47.275 50.385 1.00 0.00 LIG
10484ATOM 1399 C15 LIG 1 51.910 47.735 50.443 1.00 0.00 LIG
10485ATOM 1400 O1 LIG 1 49.710 43.287 51.410 1.00 0.00 LIG
10486ATOM 1401 O2 LIG 1 46.143 40.196 52.114 1.00 0.00 LIG
10487ATOM 1402 O3 LIG 1 50.433 39.074 53.841 1.00 0.00 LIG
10488ATOM 1403 O4 LIG 1 52.396 40.900 53.374 1.00 0.00 LIG
10489ATOM 1404 O5 LIG 1 52.184 49.045 50.142 1.00 0.00 LIG
10490ATOM 1405 H1 LIG 1 53.012 43.186 52.323 1.00 0.00 LIG
10491ATOM 1406 H2 LIG 1 47.266 42.406 51.259 1.00 0.00 LIG
10492ATOM 1407 H3 LIG 1 47.918 38.704 53.367 1.00 0.00 LIG
10493ATOM 1408 H4 LIG 1 46.032 39.330 52.542 1.00 0.00 LIG
10494ATOM 1409 H5 LIG 1 51.321 39.481 53.861 1.00 0.00 LIG
10495ATOM 1410 H6 LIG 1 53.537 44.940 51.373 1.00 0.00 LIG
10496ATOM 1411 H7 LIG 1 49.315 45.601 50.651 1.00 0.00 LIG
10497ATOM 1412 H8 LIG 1 53.970 47.271 50.792 1.00 0.00 LIG
10498ATOM 1413 H9 LIG 1 49.786 47.936 50.108 1.00 0.00 LIG
10499ATOM 1414 H10 LIG 1 51.314 49.450 49.978 1.00 0.00 LIG
10500TER
10501REMARK Energy: 25.5613
10502REMARK SimpleFitness: 25.5613
10503REMARK FullFitness: -306.0891
10504REMARK InterFull: -20.3526
10505REMARK IntraFull: 15.7515
10506REMARK solvFull: -401.733
10507REMARK surfFull: 100.245
10508REMARK extraFull: 0.0
10509REMARK deltaGcompsolvpol: -401.733
10510REMARK deltaGcompsolvnonpol: 100.245
10511REMARK deltaGprotsolvpol: -399.086
10512REMARK deltaGprotsolvnonpol: 100.807
10513REMARK deltaGligsolvpol: -10.7909
10514REMARK deltaGligsolvnonpol: 6.17568
10515REMARK deltaGvdw: -20.3526
10516REMARK deltaGelec: 0.0
10517REMARK deltaG: -6.0543337
10518REMARK Cluster: 28
10519REMARK ClusterRank: 4
10520ATOM 1385 C1 LIG 1 51.602 41.597 52.809 1.00 0.00 LIG
10521ATOM 1386 C2 LIG 1 51.996 42.891 52.193 1.00 0.00 LIG
10522ATOM 1387 C3 LIG 1 49.299 42.061 51.992 1.00 0.00 LIG
10523ATOM 1388 C4 LIG 1 50.174 41.193 52.684 1.00 0.00 LIG
10524ATOM 1389 C5 LIG 1 47.954 41.720 51.820 1.00 0.00 LIG
10525ATOM 1390 C6 LIG 1 49.674 39.975 53.193 1.00 0.00 LIG
10526ATOM 1391 C7 LIG 1 47.491 40.509 52.334 1.00 0.00 LIG
10527ATOM 1392 C8 LIG 1 48.331 39.630 53.019 1.00 0.00 LIG
10528ATOM 1393 C9 LIG 1 51.071 43.660 51.577 1.00 0.00 LIG
10529ATOM 1394 C10 LIG 1 51.383 45.043 51.107 1.00 0.00 LIG
10530ATOM 1395 C11 LIG 1 52.699 45.560 51.109 1.00 0.00 LIG
10531ATOM 1396 C12 LIG 1 50.348 45.923 50.700 1.00 0.00 LIG
10532ATOM 1397 C13 LIG 1 52.957 46.890 50.780 1.00 0.00 LIG
10533ATOM 1398 C14 LIG 1 50.597 47.261 50.389 1.00 0.00 LIG
10534ATOM 1399 C15 LIG 1 51.905 47.727 50.444 1.00 0.00 LIG
10535ATOM 1400 O1 LIG 1 49.724 43.271 51.423 1.00 0.00 LIG
10536ATOM 1401 O2 LIG 1 46.169 40.171 52.153 1.00 0.00 LIG
10537ATOM 1402 O3 LIG 1 50.468 39.072 53.872 1.00 0.00 LIG
10538ATOM 1403 O4 LIG 1 52.425 40.897 53.382 1.00 0.00 LIG
10539ATOM 1404 O5 LIG 1 52.173 49.038 50.144 1.00 0.00 LIG
10540ATOM 1405 H1 LIG 1 53.031 43.181 52.320 1.00 0.00 LIG
10541ATOM 1406 H2 LIG 1 47.282 42.380 51.283 1.00 0.00 LIG
10542ATOM 1407 H3 LIG 1 47.952 38.692 53.409 1.00 0.00 LIG
10543ATOM 1408 H4 LIG 1 46.062 39.306 52.585 1.00 0.00 LIG
10544ATOM 1409 H5 LIG 1 51.356 39.481 53.886 1.00 0.00 LIG
10545ATOM 1410 H6 LIG 1 53.545 44.939 51.375 1.00 0.00 LIG
10546ATOM 1411 H7 LIG 1 49.319 45.582 50.658 1.00 0.00 LIG
10547ATOM 1412 H8 LIG 1 53.967 47.272 50.791 1.00 0.00 LIG
10548ATOM 1413 H9 LIG 1 49.780 47.919 50.113 1.00 0.00 LIG
10549ATOM 1414 H10 LIG 1 51.302 49.439 49.981 1.00 0.00 LIG
10550TER
10551REMARK Energy: 25.5613
10552REMARK SimpleFitness: 25.5613
10553REMARK FullFitness: -306.0891
10554REMARK InterFull: -20.3526
10555REMARK IntraFull: 15.7515
10556REMARK solvFull: -401.733
10557REMARK surfFull: 100.245
10558REMARK extraFull: 0.0
10559REMARK deltaGcompsolvpol: -401.733
10560REMARK deltaGcompsolvnonpol: 100.245
10561REMARK deltaGprotsolvpol: -399.086
10562REMARK deltaGprotsolvnonpol: 100.807
10563REMARK deltaGligsolvpol: -10.7909
10564REMARK deltaGligsolvnonpol: 6.17568
10565REMARK deltaGvdw: -20.3526
10566REMARK deltaGelec: 0.0
10567REMARK deltaG: -6.0543337
10568REMARK Cluster: 28
10569REMARK ClusterRank: 5
10570ATOM 1385 C1 LIG 1 51.602 41.597 52.809 1.00 0.00 LIG
10571ATOM 1386 C2 LIG 1 51.996 42.891 52.193 1.00 0.00 LIG
10572ATOM 1387 C3 LIG 1 49.299 42.061 51.992 1.00 0.00 LIG
10573ATOM 1388 C4 LIG 1 50.174 41.193 52.684 1.00 0.00 LIG
10574ATOM 1389 C5 LIG 1 47.954 41.720 51.820 1.00 0.00 LIG
10575ATOM 1390 C6 LIG 1 49.674 39.975 53.193 1.00 0.00 LIG
10576ATOM 1391 C7 LIG 1 47.491 40.509 52.334 1.00 0.00 LIG
10577ATOM 1392 C8 LIG 1 48.331 39.630 53.019 1.00 0.00 LIG
10578ATOM 1393 C9 LIG 1 51.071 43.660 51.577 1.00 0.00 LIG
10579ATOM 1394 C10 LIG 1 51.383 45.043 51.107 1.00 0.00 LIG
10580ATOM 1395 C11 LIG 1 52.699 45.560 51.109 1.00 0.00 LIG
10581ATOM 1396 C12 LIG 1 50.348 45.923 50.700 1.00 0.00 LIG
10582ATOM 1397 C13 LIG 1 52.957 46.890 50.780 1.00 0.00 LIG
10583ATOM 1398 C14 LIG 1 50.597 47.261 50.389 1.00 0.00 LIG
10584ATOM 1399 C15 LIG 1 51.905 47.727 50.444 1.00 0.00 LIG
10585ATOM 1400 O1 LIG 1 49.724 43.271 51.423 1.00 0.00 LIG
10586ATOM 1401 O2 LIG 1 46.169 40.171 52.153 1.00 0.00 LIG
10587ATOM 1402 O3 LIG 1 50.468 39.072 53.872 1.00 0.00 LIG
10588ATOM 1403 O4 LIG 1 52.425 40.897 53.382 1.00 0.00 LIG
10589ATOM 1404 O5 LIG 1 52.173 49.038 50.144 1.00 0.00 LIG
10590ATOM 1405 H1 LIG 1 53.031 43.181 52.320 1.00 0.00 LIG
10591ATOM 1406 H2 LIG 1 47.282 42.380 51.283 1.00 0.00 LIG
10592ATOM 1407 H3 LIG 1 47.952 38.692 53.409 1.00 0.00 LIG
10593ATOM 1408 H4 LIG 1 46.062 39.306 52.585 1.00 0.00 LIG
10594ATOM 1409 H5 LIG 1 51.356 39.481 53.886 1.00 0.00 LIG
10595ATOM 1410 H6 LIG 1 53.545 44.939 51.375 1.00 0.00 LIG
10596ATOM 1411 H7 LIG 1 49.319 45.582 50.658 1.00 0.00 LIG
10597ATOM 1412 H8 LIG 1 53.967 47.272 50.791 1.00 0.00 LIG
10598ATOM 1413 H9 LIG 1 49.780 47.919 50.113 1.00 0.00 LIG
10599ATOM 1414 H10 LIG 1 51.302 49.439 49.981 1.00 0.00 LIG
10600TER
10601REMARK Energy: 25.5602
10602REMARK SimpleFitness: 25.5602
10603REMARK FullFitness: -306.087
10604REMARK InterFull: -20.3487
10605REMARK IntraFull: 15.7537
10606REMARK solvFull: -401.73
10607REMARK surfFull: 100.238
10608REMARK extraFull: 0.0
10609REMARK deltaGcompsolvpol: -401.73
10610REMARK deltaGcompsolvnonpol: 100.238
10611REMARK deltaGprotsolvpol: -399.086
10612REMARK deltaGprotsolvnonpol: 100.807
10613REMARK deltaGligsolvpol: -10.7914
10614REMARK deltaGligsolvnonpol: 6.17523
10615REMARK deltaGvdw: -20.3487
10616REMARK deltaGelec: 0.0
10617REMARK deltaG: -6.054371
10618REMARK Cluster: 28
10619REMARK ClusterRank: 6
10620ATOM 1385 C1 LIG 1 51.601 41.591 52.806 1.00 0.00 LIG
10621ATOM 1386 C2 LIG 1 51.994 42.888 52.194 1.00 0.00 LIG
10622ATOM 1387 C3 LIG 1 49.297 42.058 51.991 1.00 0.00 LIG
10623ATOM 1388 C4 LIG 1 50.172 41.187 52.678 1.00 0.00 LIG
10624ATOM 1389 C5 LIG 1 47.952 41.717 51.819 1.00 0.00 LIG
10625ATOM 1390 C6 LIG 1 49.673 39.966 53.181 1.00 0.00 LIG
10626ATOM 1391 C7 LIG 1 47.489 40.503 52.327 1.00 0.00 LIG
10627ATOM 1392 C8 LIG 1 48.331 39.621 53.005 1.00 0.00 LIG
10628ATOM 1393 C9 LIG 1 51.068 43.658 51.579 1.00 0.00 LIG
10629ATOM 1394 C10 LIG 1 51.381 45.040 51.107 1.00 0.00 LIG
10630ATOM 1395 C11 LIG 1 52.696 45.559 51.112 1.00 0.00 LIG
10631ATOM 1396 C12 LIG 1 50.346 45.919 50.699 1.00 0.00 LIG
10632ATOM 1397 C13 LIG 1 52.955 46.888 50.783 1.00 0.00 LIG
10633ATOM 1398 C14 LIG 1 50.594 47.257 50.388 1.00 0.00 LIG
10634ATOM 1399 C15 LIG 1 51.902 47.724 50.446 1.00 0.00 LIG
10635ATOM 1400 O1 LIG 1 49.721 43.270 51.427 1.00 0.00 LIG
10636ATOM 1401 O2 LIG 1 46.168 40.166 52.145 1.00 0.00 LIG
10637ATOM 1402 O3 LIG 1 50.469 39.059 53.854 1.00 0.00 LIG
10638ATOM 1403 O4 LIG 1 52.424 40.890 53.375 1.00 0.00 LIG
10639ATOM 1404 O5 LIG 1 52.169 49.036 50.147 1.00 0.00 LIG
10640ATOM 1405 H1 LIG 1 53.028 43.177 52.320 1.00 0.00 LIG
10641ATOM 1406 H2 LIG 1 47.278 42.380 51.287 1.00 0.00 LIG
10642ATOM 1407 H3 LIG 1 47.953 38.680 53.390 1.00 0.00 LIG
10643ATOM 1408 H4 LIG 1 46.061 39.299 52.572 1.00 0.00 LIG
10644ATOM 1409 H5 LIG 1 51.356 39.469 53.870 1.00 0.00 LIG
10645ATOM 1410 H6 LIG 1 53.543 44.938 51.380 1.00 0.00 LIG
10646ATOM 1411 H7 LIG 1 49.318 45.578 50.654 1.00 0.00 LIG
10647ATOM 1412 H8 LIG 1 53.964 47.271 50.797 1.00 0.00 LIG
10648ATOM 1413 H9 LIG 1 49.778 47.915 50.110 1.00 0.00 LIG
10649ATOM 1414 H10 LIG 1 51.298 49.437 49.983 1.00 0.00 LIG
10650TER
10651REMARK Energy: 25.5602
10652REMARK SimpleFitness: 25.5602
10653REMARK FullFitness: -306.087
10654REMARK InterFull: -20.3487
10655REMARK IntraFull: 15.7537
10656REMARK solvFull: -401.73
10657REMARK surfFull: 100.238
10658REMARK extraFull: 0.0
10659REMARK deltaGcompsolvpol: -401.73
10660REMARK deltaGcompsolvnonpol: 100.238
10661REMARK deltaGprotsolvpol: -399.086
10662REMARK deltaGprotsolvnonpol: 100.807
10663REMARK deltaGligsolvpol: -10.7914
10664REMARK deltaGligsolvnonpol: 6.17523
10665REMARK deltaGvdw: -20.3487
10666REMARK deltaGelec: 0.0
10667REMARK deltaG: -6.054371
10668REMARK Cluster: 28
10669REMARK ClusterRank: 7
10670ATOM 1385 C1 LIG 1 51.601 41.591 52.806 1.00 0.00 LIG
10671ATOM 1386 C2 LIG 1 51.994 42.888 52.194 1.00 0.00 LIG
10672ATOM 1387 C3 LIG 1 49.297 42.058 51.991 1.00 0.00 LIG
10673ATOM 1388 C4 LIG 1 50.172 41.187 52.678 1.00 0.00 LIG
10674ATOM 1389 C5 LIG 1 47.952 41.717 51.819 1.00 0.00 LIG
10675ATOM 1390 C6 LIG 1 49.673 39.966 53.181 1.00 0.00 LIG
10676ATOM 1391 C7 LIG 1 47.489 40.503 52.327 1.00 0.00 LIG
10677ATOM 1392 C8 LIG 1 48.331 39.621 53.005 1.00 0.00 LIG
10678ATOM 1393 C9 LIG 1 51.068 43.658 51.579 1.00 0.00 LIG
10679ATOM 1394 C10 LIG 1 51.381 45.040 51.107 1.00 0.00 LIG
10680ATOM 1395 C11 LIG 1 52.696 45.559 51.112 1.00 0.00 LIG
10681ATOM 1396 C12 LIG 1 50.346 45.919 50.699 1.00 0.00 LIG
10682ATOM 1397 C13 LIG 1 52.955 46.888 50.783 1.00 0.00 LIG
10683ATOM 1398 C14 LIG 1 50.594 47.257 50.388 1.00 0.00 LIG
10684ATOM 1399 C15 LIG 1 51.902 47.724 50.446 1.00 0.00 LIG
10685ATOM 1400 O1 LIG 1 49.721 43.270 51.427 1.00 0.00 LIG
10686ATOM 1401 O2 LIG 1 46.168 40.166 52.145 1.00 0.00 LIG
10687ATOM 1402 O3 LIG 1 50.469 39.059 53.854 1.00 0.00 LIG
10688ATOM 1403 O4 LIG 1 52.424 40.890 53.375 1.00 0.00 LIG
10689ATOM 1404 O5 LIG 1 52.169 49.036 50.147 1.00 0.00 LIG
10690ATOM 1405 H1 LIG 1 53.028 43.177 52.320 1.00 0.00 LIG
10691ATOM 1406 H2 LIG 1 47.278 42.380 51.287 1.00 0.00 LIG
10692ATOM 1407 H3 LIG 1 47.953 38.680 53.390 1.00 0.00 LIG
10693ATOM 1408 H4 LIG 1 46.061 39.299 52.572 1.00 0.00 LIG
10694ATOM 1409 H5 LIG 1 51.356 39.469 53.870 1.00 0.00 LIG
10695ATOM 1410 H6 LIG 1 53.543 44.938 51.380 1.00 0.00 LIG
10696ATOM 1411 H7 LIG 1 49.318 45.578 50.654 1.00 0.00 LIG
10697ATOM 1412 H8 LIG 1 53.964 47.271 50.797 1.00 0.00 LIG
10698ATOM 1413 H9 LIG 1 49.778 47.915 50.110 1.00 0.00 LIG
10699ATOM 1414 H10 LIG 1 51.298 49.437 49.983 1.00 0.00 LIG
10700TER
10701REMARK Energy: 26.8583
10702REMARK SimpleFitness: 26.8583
10703REMARK FullFitness: -306.066
10704REMARK InterFull: -16.0362
10705REMARK IntraFull: 14.9914
10706REMARK solvFull: -404.561
10707REMARK surfFull: 99.5398
10708REMARK extraFull: 0.0
10709REMARK deltaGcompsolvpol: -404.561
10710REMARK deltaGcompsolvnonpol: 99.5398
10711REMARK deltaGprotsolvpol: -399.086
10712REMARK deltaGprotsolvnonpol: 100.807
10713REMARK deltaGligsolvpol: -10.9523
10714REMARK deltaGligsolvnonpol: 6.22321
10715REMARK deltaGvdw: -16.0362
10716REMARK deltaGelec: 0.0
10717REMARK deltaG: -5.8804064
10718REMARK Cluster: 29
10719REMARK ClusterRank: 0
10720ATOM 1385 C1 LIG 1 56.729 38.659 47.459 1.00 0.00 LIG
10721ATOM 1386 C2 LIG 1 57.011 39.779 46.524 1.00 0.00 LIG
10722ATOM 1387 C3 LIG 1 58.113 39.879 49.132 1.00 0.00 LIG
10723ATOM 1388 C4 LIG 1 57.299 38.761 48.832 1.00 0.00 LIG
10724ATOM 1389 C5 LIG 1 58.703 40.008 50.392 1.00 0.00 LIG
10725ATOM 1390 C6 LIG 1 57.088 37.779 49.824 1.00 0.00 LIG
10726ATOM 1391 C7 LIG 1 58.482 39.015 51.348 1.00 0.00 LIG
10727ATOM 1392 C8 LIG 1 57.681 37.904 51.083 1.00 0.00 LIG
10728ATOM 1393 C9 LIG 1 57.816 40.791 46.915 1.00 0.00 LIG
10729ATOM 1394 C10 LIG 1 58.127 41.915 45.999 1.00 0.00 LIG
10730ATOM 1395 C11 LIG 1 58.358 43.207 46.513 1.00 0.00 LIG
10731ATOM 1396 C12 LIG 1 58.191 41.739 44.599 1.00 0.00 LIG
10732ATOM 1397 C13 LIG 1 58.597 44.290 45.665 1.00 0.00 LIG
10733ATOM 1398 C14 LIG 1 58.445 42.815 43.744 1.00 0.00 LIG
10734ATOM 1399 C15 LIG 1 58.640 44.081 44.291 1.00 0.00 LIG
10735ATOM 1400 O1 LIG 1 58.379 40.896 48.201 1.00 0.00 LIG
10736ATOM 1401 O2 LIG 1 59.075 39.134 52.583 1.00 0.00 LIG
10737ATOM 1402 O3 LIG 1 56.291 36.668 49.616 1.00 0.00 LIG
10738ATOM 1403 O4 LIG 1 56.070 37.694 47.101 1.00 0.00 LIG
10739ATOM 1404 O5 LIG 1 58.874 45.152 43.460 1.00 0.00 LIG
10740ATOM 1405 H1 LIG 1 56.574 39.717 45.536 1.00 0.00 LIG
10741ATOM 1406 H2 LIG 1 59.329 40.864 50.624 1.00 0.00 LIG
10742ATOM 1407 H3 LIG 1 57.517 37.146 51.842 1.00 0.00 LIG
10743ATOM 1408 H4 LIG 1 58.798 38.345 53.080 1.00 0.00 LIG
10744ATOM 1409 H5 LIG 1 55.938 36.772 48.711 1.00 0.00 LIG
10745ATOM 1410 H6 LIG 1 58.330 43.385 47.582 1.00 0.00 LIG
10746ATOM 1411 H7 LIG 1 58.045 40.759 44.159 1.00 0.00 LIG
10747ATOM 1412 H8 LIG 1 58.732 45.285 46.075 1.00 0.00 LIG
10748ATOM 1413 H9 LIG 1 58.485 42.661 42.672 1.00 0.00 LIG
10749ATOM 1414 H10 LIG 1 58.864 44.786 42.559 1.00 0.00 LIG
10750TER
10751REMARK Energy: 26.8583
10752REMARK SimpleFitness: 26.8583
10753REMARK FullFitness: -306.066
10754REMARK InterFull: -16.0362
10755REMARK IntraFull: 14.9914
10756REMARK solvFull: -404.561
10757REMARK surfFull: 99.5398
10758REMARK extraFull: 0.0
10759REMARK deltaGcompsolvpol: -404.561
10760REMARK deltaGcompsolvnonpol: 99.5398
10761REMARK deltaGprotsolvpol: -399.086
10762REMARK deltaGprotsolvnonpol: 100.807
10763REMARK deltaGligsolvpol: -10.9523
10764REMARK deltaGligsolvnonpol: 6.22321
10765REMARK deltaGvdw: -16.0362
10766REMARK deltaGelec: 0.0
10767REMARK deltaG: -5.8804064
10768REMARK Cluster: 29
10769REMARK ClusterRank: 1
10770ATOM 1385 C1 LIG 1 56.729 38.659 47.459 1.00 0.00 LIG
10771ATOM 1386 C2 LIG 1 57.011 39.779 46.524 1.00 0.00 LIG
10772ATOM 1387 C3 LIG 1 58.113 39.879 49.132 1.00 0.00 LIG
10773ATOM 1388 C4 LIG 1 57.299 38.761 48.832 1.00 0.00 LIG
10774ATOM 1389 C5 LIG 1 58.703 40.008 50.392 1.00 0.00 LIG
10775ATOM 1390 C6 LIG 1 57.088 37.779 49.824 1.00 0.00 LIG
10776ATOM 1391 C7 LIG 1 58.482 39.015 51.348 1.00 0.00 LIG
10777ATOM 1392 C8 LIG 1 57.681 37.904 51.083 1.00 0.00 LIG
10778ATOM 1393 C9 LIG 1 57.816 40.791 46.915 1.00 0.00 LIG
10779ATOM 1394 C10 LIG 1 58.127 41.915 45.999 1.00 0.00 LIG
10780ATOM 1395 C11 LIG 1 58.358 43.207 46.513 1.00 0.00 LIG
10781ATOM 1396 C12 LIG 1 58.191 41.739 44.599 1.00 0.00 LIG
10782ATOM 1397 C13 LIG 1 58.597 44.290 45.665 1.00 0.00 LIG
10783ATOM 1398 C14 LIG 1 58.445 42.815 43.744 1.00 0.00 LIG
10784ATOM 1399 C15 LIG 1 58.640 44.081 44.291 1.00 0.00 LIG
10785ATOM 1400 O1 LIG 1 58.379 40.896 48.201 1.00 0.00 LIG
10786ATOM 1401 O2 LIG 1 59.075 39.134 52.583 1.00 0.00 LIG
10787ATOM 1402 O3 LIG 1 56.291 36.668 49.616 1.00 0.00 LIG
10788ATOM 1403 O4 LIG 1 56.070 37.694 47.101 1.00 0.00 LIG
10789ATOM 1404 O5 LIG 1 58.874 45.152 43.460 1.00 0.00 LIG
10790ATOM 1405 H1 LIG 1 56.574 39.717 45.536 1.00 0.00 LIG
10791ATOM 1406 H2 LIG 1 59.329 40.864 50.624 1.00 0.00 LIG
10792ATOM 1407 H3 LIG 1 57.517 37.146 51.842 1.00 0.00 LIG
10793ATOM 1408 H4 LIG 1 58.798 38.345 53.080 1.00 0.00 LIG
10794ATOM 1409 H5 LIG 1 55.938 36.772 48.711 1.00 0.00 LIG
10795ATOM 1410 H6 LIG 1 58.330 43.385 47.582 1.00 0.00 LIG
10796ATOM 1411 H7 LIG 1 58.045 40.759 44.159 1.00 0.00 LIG
10797ATOM 1412 H8 LIG 1 58.732 45.285 46.075 1.00 0.00 LIG
10798ATOM 1413 H9 LIG 1 58.485 42.661 42.672 1.00 0.00 LIG
10799ATOM 1414 H10 LIG 1 58.864 44.786 42.559 1.00 0.00 LIG
10800TER
10801REMARK Energy: 26.8583
10802REMARK SimpleFitness: 26.8583
10803REMARK FullFitness: -306.066
10804REMARK InterFull: -16.0362
10805REMARK IntraFull: 14.9914
10806REMARK solvFull: -404.561
10807REMARK surfFull: 99.5398
10808REMARK extraFull: 0.0
10809REMARK deltaGcompsolvpol: -404.561
10810REMARK deltaGcompsolvnonpol: 99.5398
10811REMARK deltaGprotsolvpol: -399.086
10812REMARK deltaGprotsolvnonpol: 100.807
10813REMARK deltaGligsolvpol: -10.9523
10814REMARK deltaGligsolvnonpol: 6.22321
10815REMARK deltaGvdw: -16.0362
10816REMARK deltaGelec: 0.0
10817REMARK deltaG: -5.8804064
10818REMARK Cluster: 29
10819REMARK ClusterRank: 2
10820ATOM 1385 C1 LIG 1 56.729 38.659 47.459 1.00 0.00 LIG
10821ATOM 1386 C2 LIG 1 57.011 39.779 46.524 1.00 0.00 LIG
10822ATOM 1387 C3 LIG 1 58.113 39.879 49.132 1.00 0.00 LIG
10823ATOM 1388 C4 LIG 1 57.299 38.761 48.832 1.00 0.00 LIG
10824ATOM 1389 C5 LIG 1 58.703 40.008 50.392 1.00 0.00 LIG
10825ATOM 1390 C6 LIG 1 57.088 37.779 49.824 1.00 0.00 LIG
10826ATOM 1391 C7 LIG 1 58.482 39.015 51.348 1.00 0.00 LIG
10827ATOM 1392 C8 LIG 1 57.681 37.904 51.083 1.00 0.00 LIG
10828ATOM 1393 C9 LIG 1 57.816 40.791 46.915 1.00 0.00 LIG
10829ATOM 1394 C10 LIG 1 58.127 41.915 45.999 1.00 0.00 LIG
10830ATOM 1395 C11 LIG 1 58.358 43.207 46.513 1.00 0.00 LIG
10831ATOM 1396 C12 LIG 1 58.191 41.739 44.599 1.00 0.00 LIG
10832ATOM 1397 C13 LIG 1 58.597 44.290 45.665 1.00 0.00 LIG
10833ATOM 1398 C14 LIG 1 58.445 42.815 43.744 1.00 0.00 LIG
10834ATOM 1399 C15 LIG 1 58.640 44.081 44.291 1.00 0.00 LIG
10835ATOM 1400 O1 LIG 1 58.379 40.896 48.201 1.00 0.00 LIG
10836ATOM 1401 O2 LIG 1 59.075 39.134 52.583 1.00 0.00 LIG
10837ATOM 1402 O3 LIG 1 56.291 36.668 49.616 1.00 0.00 LIG
10838ATOM 1403 O4 LIG 1 56.070 37.694 47.101 1.00 0.00 LIG
10839ATOM 1404 O5 LIG 1 58.874 45.152 43.460 1.00 0.00 LIG
10840ATOM 1405 H1 LIG 1 56.574 39.717 45.536 1.00 0.00 LIG
10841ATOM 1406 H2 LIG 1 59.329 40.864 50.624 1.00 0.00 LIG
10842ATOM 1407 H3 LIG 1 57.517 37.146 51.842 1.00 0.00 LIG
10843ATOM 1408 H4 LIG 1 58.798 38.345 53.080 1.00 0.00 LIG
10844ATOM 1409 H5 LIG 1 55.938 36.772 48.711 1.00 0.00 LIG
10845ATOM 1410 H6 LIG 1 58.330 43.385 47.582 1.00 0.00 LIG
10846ATOM 1411 H7 LIG 1 58.045 40.759 44.159 1.00 0.00 LIG
10847ATOM 1412 H8 LIG 1 58.732 45.285 46.075 1.00 0.00 LIG
10848ATOM 1413 H9 LIG 1 58.485 42.661 42.672 1.00 0.00 LIG
10849ATOM 1414 H10 LIG 1 58.864 44.786 42.559 1.00 0.00 LIG
10850TER
10851REMARK Energy: 26.8583
10852REMARK SimpleFitness: 26.8583
10853REMARK FullFitness: -306.066
10854REMARK InterFull: -16.0362
10855REMARK IntraFull: 14.9914
10856REMARK solvFull: -404.561
10857REMARK surfFull: 99.5398
10858REMARK extraFull: 0.0
10859REMARK deltaGcompsolvpol: -404.561
10860REMARK deltaGcompsolvnonpol: 99.5398
10861REMARK deltaGprotsolvpol: -399.086
10862REMARK deltaGprotsolvnonpol: 100.807
10863REMARK deltaGligsolvpol: -10.9523
10864REMARK deltaGligsolvnonpol: 6.22321
10865REMARK deltaGvdw: -16.0362
10866REMARK deltaGelec: 0.0
10867REMARK deltaG: -5.8804064
10868REMARK Cluster: 29
10869REMARK ClusterRank: 3
10870ATOM 1385 C1 LIG 1 56.729 38.659 47.459 1.00 0.00 LIG
10871ATOM 1386 C2 LIG 1 57.011 39.779 46.524 1.00 0.00 LIG
10872ATOM 1387 C3 LIG 1 58.113 39.879 49.132 1.00 0.00 LIG
10873ATOM 1388 C4 LIG 1 57.299 38.761 48.832 1.00 0.00 LIG
10874ATOM 1389 C5 LIG 1 58.703 40.008 50.392 1.00 0.00 LIG
10875ATOM 1390 C6 LIG 1 57.088 37.779 49.824 1.00 0.00 LIG
10876ATOM 1391 C7 LIG 1 58.482 39.015 51.348 1.00 0.00 LIG
10877ATOM 1392 C8 LIG 1 57.681 37.904 51.083 1.00 0.00 LIG
10878ATOM 1393 C9 LIG 1 57.816 40.791 46.915 1.00 0.00 LIG
10879ATOM 1394 C10 LIG 1 58.127 41.915 45.999 1.00 0.00 LIG
10880ATOM 1395 C11 LIG 1 58.358 43.207 46.513 1.00 0.00 LIG
10881ATOM 1396 C12 LIG 1 58.191 41.739 44.599 1.00 0.00 LIG
10882ATOM 1397 C13 LIG 1 58.597 44.290 45.665 1.00 0.00 LIG
10883ATOM 1398 C14 LIG 1 58.445 42.815 43.744 1.00 0.00 LIG
10884ATOM 1399 C15 LIG 1 58.640 44.081 44.291 1.00 0.00 LIG
10885ATOM 1400 O1 LIG 1 58.379 40.896 48.201 1.00 0.00 LIG
10886ATOM 1401 O2 LIG 1 59.075 39.134 52.583 1.00 0.00 LIG
10887ATOM 1402 O3 LIG 1 56.291 36.668 49.616 1.00 0.00 LIG
10888ATOM 1403 O4 LIG 1 56.070 37.694 47.101 1.00 0.00 LIG
10889ATOM 1404 O5 LIG 1 58.874 45.152 43.460 1.00 0.00 LIG
10890ATOM 1405 H1 LIG 1 56.574 39.717 45.536 1.00 0.00 LIG
10891ATOM 1406 H2 LIG 1 59.329 40.864 50.624 1.00 0.00 LIG
10892ATOM 1407 H3 LIG 1 57.517 37.146 51.842 1.00 0.00 LIG
10893ATOM 1408 H4 LIG 1 58.798 38.345 53.080 1.00 0.00 LIG
10894ATOM 1409 H5 LIG 1 55.938 36.772 48.711 1.00 0.00 LIG
10895ATOM 1410 H6 LIG 1 58.330 43.385 47.582 1.00 0.00 LIG
10896ATOM 1411 H7 LIG 1 58.045 40.759 44.159 1.00 0.00 LIG
10897ATOM 1412 H8 LIG 1 58.732 45.285 46.075 1.00 0.00 LIG
10898ATOM 1413 H9 LIG 1 58.485 42.661 42.672 1.00 0.00 LIG
10899ATOM 1414 H10 LIG 1 58.864 44.786 42.559 1.00 0.00 LIG
10900TER
10901REMARK Energy: 26.819
10902REMARK SimpleFitness: 26.819
10903REMARK FullFitness: -306.0457
10904REMARK InterFull: -16.1451
10905REMARK IntraFull: 14.989
10906REMARK solvFull: -404.422
10907REMARK surfFull: 99.5324
10908REMARK extraFull: 0.0
10909REMARK deltaGcompsolvpol: -404.422
10910REMARK deltaGcompsolvnonpol: 99.5324
10911REMARK deltaGprotsolvpol: -399.086
10912REMARK deltaGprotsolvnonpol: 100.807
10913REMARK deltaGligsolvpol: -10.963
10914REMARK deltaGligsolvnonpol: 6.22489
10915REMARK deltaGvdw: -16.1451
10916REMARK deltaGelec: 0.0
10917REMARK deltaG: -5.8824053
10918REMARK Cluster: 29
10919REMARK ClusterRank: 4
10920ATOM 1385 C1 LIG 1 56.818 38.558 47.417 1.00 0.00 LIG
10921ATOM 1386 C2 LIG 1 57.111 39.682 46.488 1.00 0.00 LIG
10922ATOM 1387 C3 LIG 1 58.124 39.811 49.130 1.00 0.00 LIG
10923ATOM 1388 C4 LIG 1 57.341 38.677 48.809 1.00 0.00 LIG
10924ATOM 1389 C5 LIG 1 58.683 39.948 50.404 1.00 0.00 LIG
10925ATOM 1390 C6 LIG 1 57.126 37.689 49.794 1.00 0.00 LIG
10926ATOM 1391 C7 LIG 1 58.462 38.948 51.351 1.00 0.00 LIG
10927ATOM 1392 C8 LIG 1 57.689 37.821 51.066 1.00 0.00 LIG
10928ATOM 1393 C9 LIG 1 57.871 40.717 46.906 1.00 0.00 LIG
10929ATOM 1394 C10 LIG 1 58.178 41.853 46.005 1.00 0.00 LIG
10930ATOM 1395 C11 LIG 1 58.354 43.150 46.531 1.00 0.00 LIG
10931ATOM 1396 C12 LIG 1 58.307 41.684 44.609 1.00 0.00 LIG
10932ATOM 1397 C13 LIG 1 58.607 44.240 45.698 1.00 0.00 LIG
10933ATOM 1398 C14 LIG 1 58.572 42.769 43.769 1.00 0.00 LIG
10934ATOM 1399 C15 LIG 1 58.714 44.037 44.326 1.00 0.00 LIG
10935ATOM 1400 O1 LIG 1 58.390 40.836 48.210 1.00 0.00 LIG
10936ATOM 1401 O2 LIG 1 59.027 39.074 52.600 1.00 0.00 LIG
10937ATOM 1402 O3 LIG 1 56.352 36.567 49.566 1.00 0.00 LIG
10938ATOM 1403 O4 LIG 1 56.191 37.580 47.041 1.00 0.00 LIG
10939ATOM 1404 O5 LIG 1 58.963 45.115 43.507 1.00 0.00 LIG
10940ATOM 1405 H1 LIG 1 56.710 39.608 45.485 1.00 0.00 LIG
10941ATOM 1406 H2 LIG 1 59.287 40.815 50.652 1.00 0.00 LIG
10942ATOM 1407 H3 LIG 1 57.525 37.057 51.819 1.00 0.00 LIG
10943ATOM 1408 H4 LIG 1 58.768 38.271 53.083 1.00 0.00 LIG
10944ATOM 1409 H5 LIG 1 56.017 36.668 48.654 1.00 0.00 LIG
10945ATOM 1410 H6 LIG 1 58.278 43.324 47.599 1.00 0.00 LIG
10946ATOM 1411 H7 LIG 1 58.204 40.701 44.162 1.00 0.00 LIG
10947ATOM 1412 H8 LIG 1 58.705 45.235 46.116 1.00 0.00 LIG
10948ATOM 1413 H9 LIG 1 58.663 42.618 42.699 1.00 0.00 LIG
10949ATOM 1414 H10 LIG 1 59.002 44.751 42.606 1.00 0.00 LIG
10950TER
10951REMARK Energy: 26.819
10952REMARK SimpleFitness: 26.819
10953REMARK FullFitness: -306.0457
10954REMARK InterFull: -16.1451
10955REMARK IntraFull: 14.989
10956REMARK solvFull: -404.422
10957REMARK surfFull: 99.5324
10958REMARK extraFull: 0.0
10959REMARK deltaGcompsolvpol: -404.422
10960REMARK deltaGcompsolvnonpol: 99.5324
10961REMARK deltaGprotsolvpol: -399.086
10962REMARK deltaGprotsolvnonpol: 100.807
10963REMARK deltaGligsolvpol: -10.963
10964REMARK deltaGligsolvnonpol: 6.22489
10965REMARK deltaGvdw: -16.1451
10966REMARK deltaGelec: 0.0
10967REMARK deltaG: -5.8824053
10968REMARK Cluster: 29
10969REMARK ClusterRank: 5
10970ATOM 1385 C1 LIG 1 56.818 38.558 47.417 1.00 0.00 LIG
10971ATOM 1386 C2 LIG 1 57.111 39.682 46.488 1.00 0.00 LIG
10972ATOM 1387 C3 LIG 1 58.124 39.811 49.130 1.00 0.00 LIG
10973ATOM 1388 C4 LIG 1 57.341 38.677 48.809 1.00 0.00 LIG
10974ATOM 1389 C5 LIG 1 58.683 39.948 50.404 1.00 0.00 LIG
10975ATOM 1390 C6 LIG 1 57.126 37.689 49.794 1.00 0.00 LIG
10976ATOM 1391 C7 LIG 1 58.462 38.948 51.351 1.00 0.00 LIG
10977ATOM 1392 C8 LIG 1 57.689 37.821 51.066 1.00 0.00 LIG
10978ATOM 1393 C9 LIG 1 57.871 40.717 46.906 1.00 0.00 LIG
10979ATOM 1394 C10 LIG 1 58.178 41.853 46.005 1.00 0.00 LIG
10980ATOM 1395 C11 LIG 1 58.354 43.150 46.531 1.00 0.00 LIG
10981ATOM 1396 C12 LIG 1 58.307 41.684 44.609 1.00 0.00 LIG
10982ATOM 1397 C13 LIG 1 58.607 44.240 45.698 1.00 0.00 LIG
10983ATOM 1398 C14 LIG 1 58.572 42.769 43.769 1.00 0.00 LIG
10984ATOM 1399 C15 LIG 1 58.714 44.037 44.326 1.00 0.00 LIG
10985ATOM 1400 O1 LIG 1 58.390 40.836 48.210 1.00 0.00 LIG
10986ATOM 1401 O2 LIG 1 59.027 39.074 52.600 1.00 0.00 LIG
10987ATOM 1402 O3 LIG 1 56.352 36.567 49.566 1.00 0.00 LIG
10988ATOM 1403 O4 LIG 1 56.191 37.580 47.041 1.00 0.00 LIG
10989ATOM 1404 O5 LIG 1 58.963 45.115 43.507 1.00 0.00 LIG
10990ATOM 1405 H1 LIG 1 56.710 39.608 45.485 1.00 0.00 LIG
10991ATOM 1406 H2 LIG 1 59.287 40.815 50.652 1.00 0.00 LIG
10992ATOM 1407 H3 LIG 1 57.525 37.057 51.819 1.00 0.00 LIG
10993ATOM 1408 H4 LIG 1 58.768 38.271 53.083 1.00 0.00 LIG
10994ATOM 1409 H5 LIG 1 56.017 36.668 48.654 1.00 0.00 LIG
10995ATOM 1410 H6 LIG 1 58.278 43.324 47.599 1.00 0.00 LIG
10996ATOM 1411 H7 LIG 1 58.204 40.701 44.162 1.00 0.00 LIG
10997ATOM 1412 H8 LIG 1 58.705 45.235 46.116 1.00 0.00 LIG
10998ATOM 1413 H9 LIG 1 58.663 42.618 42.699 1.00 0.00 LIG
10999ATOM 1414 H10 LIG 1 59.002 44.751 42.606 1.00 0.00 LIG
11000TER
11001REMARK Energy: 26.8521
11002REMARK SimpleFitness: 26.8521
11003REMARK FullFitness: -305.8792
11004REMARK InterFull: -16.2515
11005REMARK IntraFull: 14.9965
11006REMARK solvFull: -404.141
11007REMARK surfFull: 99.5168
11008REMARK extraFull: 0.0
11009REMARK deltaGcompsolvpol: -404.141
11010REMARK deltaGcompsolvnonpol: 99.5168
11011REMARK deltaGprotsolvpol: -399.086
11012REMARK deltaGprotsolvnonpol: 100.807
11013REMARK deltaGligsolvpol: -10.9628
11014REMARK deltaGligsolvnonpol: 6.21755
11015REMARK deltaGvdw: -16.2515
11016REMARK deltaGelec: 0.0
11017REMARK deltaG: -5.876067
11018REMARK Cluster: 29
11019REMARK ClusterRank: 6
11020ATOM 1385 C1 LIG 1 56.896 38.364 47.392 1.00 0.00 LIG
11021ATOM 1386 C2 LIG 1 57.188 39.504 46.482 1.00 0.00 LIG
11022ATOM 1387 C3 LIG 1 58.085 39.648 49.165 1.00 0.00 LIG
11023ATOM 1388 C4 LIG 1 57.358 38.489 48.805 1.00 0.00 LIG
11024ATOM 1389 C5 LIG 1 58.573 39.804 50.465 1.00 0.00 LIG
11025ATOM 1390 C6 LIG 1 57.129 37.492 49.778 1.00 0.00 LIG
11026ATOM 1391 C7 LIG 1 58.337 38.798 51.402 1.00 0.00 LIG
11027ATOM 1392 C8 LIG 1 57.620 37.644 51.077 1.00 0.00 LIG
11028ATOM 1393 C9 LIG 1 57.889 40.564 46.937 1.00 0.00 LIG
11029ATOM 1394 C10 LIG 1 58.189 41.725 46.061 1.00 0.00 LIG
11030ATOM 1395 C11 LIG 1 58.341 43.015 46.611 1.00 0.00 LIG
11031ATOM 1396 C12 LIG 1 58.346 41.584 44.663 1.00 0.00 LIG
11032ATOM 1397 C13 LIG 1 58.601 44.123 45.804 1.00 0.00 LIG
11033ATOM 1398 C14 LIG 1 58.614 42.687 43.848 1.00 0.00 LIG
11034ATOM 1399 C15 LIG 1 58.733 43.946 44.431 1.00 0.00 LIG
11035ATOM 1400 O1 LIG 1 58.354 40.688 48.261 1.00 0.00 LIG
11036ATOM 1401 O2 LIG 1 58.824 38.951 52.680 1.00 0.00 LIG
11037ATOM 1402 O3 LIG 1 56.409 36.342 49.511 1.00 0.00 LIG
11038ATOM 1403 O4 LIG 1 56.317 37.368 46.985 1.00 0.00 LIG
11039ATOM 1404 O5 LIG 1 58.984 45.042 43.637 1.00 0.00 LIG
11040ATOM 1405 H1 LIG 1 56.831 39.421 45.463 1.00 0.00 LIG
11041ATOM 1406 H2 LIG 1 59.131 40.692 50.743 1.00 0.00 LIG
11042ATOM 1407 H3 LIG 1 57.440 36.877 51.822 1.00 0.00 LIG
11043ATOM 1408 H4 LIG 1 58.569 38.141 53.154 1.00 0.00 LIG
11044ATOM 1409 H5 LIG 1 56.117 36.434 48.583 1.00 0.00 LIG
11045ATOM 1410 H6 LIG 1 58.244 43.170 47.680 1.00 0.00 LIG
11046ATOM 1411 H7 LIG 1 58.266 40.610 44.194 1.00 0.00 LIG
11047ATOM 1412 H8 LIG 1 58.687 45.111 46.241 1.00 0.00 LIG
11048ATOM 1413 H9 LIG 1 58.726 42.557 42.778 1.00 0.00 LIG
11049ATOM 1414 H10 LIG 1 59.038 44.698 42.730 1.00 0.00 LIG
11050TER
11051REMARK Energy: 26.8521
11052REMARK SimpleFitness: 26.8521
11053REMARK FullFitness: -305.8792
11054REMARK InterFull: -16.2515
11055REMARK IntraFull: 14.9965
11056REMARK solvFull: -404.141
11057REMARK surfFull: 99.5168
11058REMARK extraFull: 0.0
11059REMARK deltaGcompsolvpol: -404.141
11060REMARK deltaGcompsolvnonpol: 99.5168
11061REMARK deltaGprotsolvpol: -399.086
11062REMARK deltaGprotsolvnonpol: 100.807
11063REMARK deltaGligsolvpol: -10.9628
11064REMARK deltaGligsolvnonpol: 6.21755
11065REMARK deltaGvdw: -16.2515
11066REMARK deltaGelec: 0.0
11067REMARK deltaG: -5.876067
11068REMARK Cluster: 29
11069REMARK ClusterRank: 7
11070ATOM 1385 C1 LIG 1 56.896 38.364 47.392 1.00 0.00 LIG
11071ATOM 1386 C2 LIG 1 57.188 39.504 46.482 1.00 0.00 LIG
11072ATOM 1387 C3 LIG 1 58.085 39.648 49.165 1.00 0.00 LIG
11073ATOM 1388 C4 LIG 1 57.358 38.489 48.805 1.00 0.00 LIG
11074ATOM 1389 C5 LIG 1 58.573 39.804 50.465 1.00 0.00 LIG
11075ATOM 1390 C6 LIG 1 57.129 37.492 49.778 1.00 0.00 LIG
11076ATOM 1391 C7 LIG 1 58.337 38.798 51.402 1.00 0.00 LIG
11077ATOM 1392 C8 LIG 1 57.620 37.644 51.077 1.00 0.00 LIG
11078ATOM 1393 C9 LIG 1 57.889 40.564 46.937 1.00 0.00 LIG
11079ATOM 1394 C10 LIG 1 58.189 41.725 46.061 1.00 0.00 LIG
11080ATOM 1395 C11 LIG 1 58.341 43.015 46.611 1.00 0.00 LIG
11081ATOM 1396 C12 LIG 1 58.346 41.584 44.663 1.00 0.00 LIG
11082ATOM 1397 C13 LIG 1 58.601 44.123 45.804 1.00 0.00 LIG
11083ATOM 1398 C14 LIG 1 58.614 42.687 43.848 1.00 0.00 LIG
11084ATOM 1399 C15 LIG 1 58.733 43.946 44.431 1.00 0.00 LIG
11085ATOM 1400 O1 LIG 1 58.354 40.688 48.261 1.00 0.00 LIG
11086ATOM 1401 O2 LIG 1 58.824 38.951 52.680 1.00 0.00 LIG
11087ATOM 1402 O3 LIG 1 56.409 36.342 49.511 1.00 0.00 LIG
11088ATOM 1403 O4 LIG 1 56.317 37.368 46.985 1.00 0.00 LIG
11089ATOM 1404 O5 LIG 1 58.984 45.042 43.637 1.00 0.00 LIG
11090ATOM 1405 H1 LIG 1 56.831 39.421 45.463 1.00 0.00 LIG
11091ATOM 1406 H2 LIG 1 59.131 40.692 50.743 1.00 0.00 LIG
11092ATOM 1407 H3 LIG 1 57.440 36.877 51.822 1.00 0.00 LIG
11093ATOM 1408 H4 LIG 1 58.569 38.141 53.154 1.00 0.00 LIG
11094ATOM 1409 H5 LIG 1 56.117 36.434 48.583 1.00 0.00 LIG
11095ATOM 1410 H6 LIG 1 58.244 43.170 47.680 1.00 0.00 LIG
11096ATOM 1411 H7 LIG 1 58.266 40.610 44.194 1.00 0.00 LIG
11097ATOM 1412 H8 LIG 1 58.687 45.111 46.241 1.00 0.00 LIG
11098ATOM 1413 H9 LIG 1 58.726 42.557 42.778 1.00 0.00 LIG
11099ATOM 1414 H10 LIG 1 59.038 44.698 42.730 1.00 0.00 LIG
11100TER
11101REMARK Energy: 26.057
11102REMARK SimpleFitness: 26.057
11103REMARK FullFitness: -305.9987
11104REMARK InterFull: -18.4371
11105REMARK IntraFull: 14.7684
11106REMARK solvFull: -402.801
11107REMARK surfFull: 100.471
11108REMARK extraFull: 0.0
11109REMARK deltaGcompsolvpol: -402.801
11110REMARK deltaGcompsolvnonpol: 100.471
11111REMARK deltaGprotsolvpol: -399.086
11112REMARK deltaGprotsolvnonpol: 100.807
11113REMARK deltaGligsolvpol: -10.7972
11114REMARK deltaGligsolvnonpol: 6.22214
11115REMARK deltaGvdw: -18.4371
11116REMARK deltaGelec: 0.0
11117REMARK deltaG: -5.9211187
11118REMARK Cluster: 30
11119REMARK ClusterRank: 0
11120ATOM 1385 C1 LIG 1 57.741 42.704 43.590 1.00 0.00 LIG
11121ATOM 1386 C2 LIG 1 58.144 44.118 43.352 1.00 0.00 LIG
11122ATOM 1387 C3 LIG 1 58.440 43.041 45.957 1.00 0.00 LIG
11123ATOM 1388 C4 LIG 1 57.906 42.175 44.976 1.00 0.00 LIG
11124ATOM 1389 C5 LIG 1 58.618 42.602 47.271 1.00 0.00 LIG
11125ATOM 1390 C6 LIG 1 57.544 40.861 45.345 1.00 0.00 LIG
11126ATOM 1391 C7 LIG 1 58.248 41.300 47.606 1.00 0.00 LIG
11127ATOM 1392 C8 LIG 1 57.711 40.422 46.662 1.00 0.00 LIG
11128ATOM 1393 C9 LIG 1 58.622 44.859 44.375 1.00 0.00 LIG
11129ATOM 1394 C10 LIG 1 58.945 46.298 44.200 1.00 0.00 LIG
11130ATOM 1395 C11 LIG 1 59.430 46.807 42.975 1.00 0.00 LIG
11131ATOM 1396 C12 LIG 1 58.821 47.199 45.280 1.00 0.00 LIG
11132ATOM 1397 C13 LIG 1 59.764 48.156 42.832 1.00 0.00 LIG
11133ATOM 1398 C14 LIG 1 59.157 48.547 45.151 1.00 0.00 LIG
11134ATOM 1399 C15 LIG 1 59.622 49.010 43.923 1.00 0.00 LIG
11135ATOM 1400 O1 LIG 1 58.782 44.373 45.686 1.00 0.00 LIG
11136ATOM 1401 O2 LIG 1 58.408 40.879 48.906 1.00 0.00 LIG
11137ATOM 1402 O3 LIG 1 57.006 39.959 44.446 1.00 0.00 LIG
11138ATOM 1403 O4 LIG 1 57.281 42.019 42.689 1.00 0.00 LIG
11139ATOM 1404 O5 LIG 1 59.954 50.338 43.785 1.00 0.00 LIG
11140ATOM 1405 H1 LIG 1 58.006 44.508 42.352 1.00 0.00 LIG
11141ATOM 1406 H2 LIG 1 59.032 43.265 48.022 1.00 0.00 LIG
11142ATOM 1407 H3 LIG 1 57.427 39.414 46.943 1.00 0.00 LIG
11143ATOM 1408 H4 LIG 1 58.109 39.953 48.917 1.00 0.00 LIG
11144ATOM 1409 H5 LIG 1 56.971 40.446 43.599 1.00 0.00 LIG
11145ATOM 1410 H6 LIG 1 59.560 46.152 42.120 1.00 0.00 LIG
11146ATOM 1411 H7 LIG 1 58.459 46.854 46.243 1.00 0.00 LIG
11147ATOM 1412 H8 LIG 1 60.133 48.531 41.884 1.00 0.00 LIG
11148ATOM 1413 H9 LIG 1 59.055 49.215 45.999 1.00 0.00 LIG
11149ATOM 1414 H10 LIG 1 59.796 50.735 44.658 1.00 0.00 LIG
11150TER
11151REMARK Energy: 26.057
11152REMARK SimpleFitness: 26.057
11153REMARK FullFitness: -305.9987
11154REMARK InterFull: -18.4371
11155REMARK IntraFull: 14.7684
11156REMARK solvFull: -402.801
11157REMARK surfFull: 100.471
11158REMARK extraFull: 0.0
11159REMARK deltaGcompsolvpol: -402.801
11160REMARK deltaGcompsolvnonpol: 100.471
11161REMARK deltaGprotsolvpol: -399.086
11162REMARK deltaGprotsolvnonpol: 100.807
11163REMARK deltaGligsolvpol: -10.7972
11164REMARK deltaGligsolvnonpol: 6.22214
11165REMARK deltaGvdw: -18.4371
11166REMARK deltaGelec: 0.0
11167REMARK deltaG: -5.9211187
11168REMARK Cluster: 30
11169REMARK ClusterRank: 1
11170ATOM 1385 C1 LIG 1 57.741 42.704 43.590 1.00 0.00 LIG
11171ATOM 1386 C2 LIG 1 58.144 44.118 43.352 1.00 0.00 LIG
11172ATOM 1387 C3 LIG 1 58.440 43.041 45.957 1.00 0.00 LIG
11173ATOM 1388 C4 LIG 1 57.906 42.175 44.976 1.00 0.00 LIG
11174ATOM 1389 C5 LIG 1 58.618 42.602 47.271 1.00 0.00 LIG
11175ATOM 1390 C6 LIG 1 57.544 40.861 45.345 1.00 0.00 LIG
11176ATOM 1391 C7 LIG 1 58.248 41.300 47.606 1.00 0.00 LIG
11177ATOM 1392 C8 LIG 1 57.711 40.422 46.662 1.00 0.00 LIG
11178ATOM 1393 C9 LIG 1 58.622 44.859 44.375 1.00 0.00 LIG
11179ATOM 1394 C10 LIG 1 58.945 46.298 44.200 1.00 0.00 LIG
11180ATOM 1395 C11 LIG 1 59.430 46.807 42.975 1.00 0.00 LIG
11181ATOM 1396 C12 LIG 1 58.821 47.199 45.280 1.00 0.00 LIG
11182ATOM 1397 C13 LIG 1 59.764 48.156 42.832 1.00 0.00 LIG
11183ATOM 1398 C14 LIG 1 59.157 48.547 45.151 1.00 0.00 LIG
11184ATOM 1399 C15 LIG 1 59.622 49.010 43.923 1.00 0.00 LIG
11185ATOM 1400 O1 LIG 1 58.782 44.373 45.686 1.00 0.00 LIG
11186ATOM 1401 O2 LIG 1 58.408 40.879 48.906 1.00 0.00 LIG
11187ATOM 1402 O3 LIG 1 57.006 39.959 44.446 1.00 0.00 LIG
11188ATOM 1403 O4 LIG 1 57.281 42.019 42.689 1.00 0.00 LIG
11189ATOM 1404 O5 LIG 1 59.954 50.338 43.785 1.00 0.00 LIG
11190ATOM 1405 H1 LIG 1 58.006 44.508 42.352 1.00 0.00 LIG
11191ATOM 1406 H2 LIG 1 59.032 43.265 48.022 1.00 0.00 LIG
11192ATOM 1407 H3 LIG 1 57.427 39.414 46.943 1.00 0.00 LIG
11193ATOM 1408 H4 LIG 1 58.109 39.953 48.917 1.00 0.00 LIG
11194ATOM 1409 H5 LIG 1 56.971 40.446 43.599 1.00 0.00 LIG
11195ATOM 1410 H6 LIG 1 59.560 46.152 42.120 1.00 0.00 LIG
11196ATOM 1411 H7 LIG 1 58.459 46.854 46.243 1.00 0.00 LIG
11197ATOM 1412 H8 LIG 1 60.133 48.531 41.884 1.00 0.00 LIG
11198ATOM 1413 H9 LIG 1 59.055 49.215 45.999 1.00 0.00 LIG
11199ATOM 1414 H10 LIG 1 59.796 50.735 44.658 1.00 0.00 LIG
11200TER
11201REMARK Energy: 26.1725
11202REMARK SimpleFitness: 26.1725
11203REMARK FullFitness: -305.9002
11204REMARK InterFull: -18.335
11205REMARK IntraFull: 14.8138
11206REMARK solvFull: -402.861
11207REMARK surfFull: 100.482
11208REMARK extraFull: 0.0
11209REMARK deltaGcompsolvpol: -402.861
11210REMARK deltaGcompsolvnonpol: 100.482
11211REMARK deltaGprotsolvpol: -399.086
11212REMARK deltaGprotsolvnonpol: 100.807
11213REMARK deltaGligsolvpol: -10.8012
11214REMARK deltaGligsolvnonpol: 6.22647
11215REMARK deltaGvdw: -18.335
11216REMARK deltaGelec: 0.0
11217REMARK deltaG: -5.914256
11218REMARK Cluster: 30
11219REMARK ClusterRank: 2
11220ATOM 1385 C1 LIG 1 57.776 42.772 43.532 1.00 0.00 LIG
11221ATOM 1386 C2 LIG 1 58.186 44.188 43.320 1.00 0.00 LIG
11222ATOM 1387 C3 LIG 1 58.444 43.070 45.912 1.00 0.00 LIG
11223ATOM 1388 C4 LIG 1 57.903 42.226 44.914 1.00 0.00 LIG
11224ATOM 1389 C5 LIG 1 58.611 42.607 47.220 1.00 0.00 LIG
11225ATOM 1390 C6 LIG 1 57.516 40.914 45.263 1.00 0.00 LIG
11226ATOM 1391 C7 LIG 1 58.217 41.307 47.534 1.00 0.00 LIG
11227ATOM 1392 C8 LIG 1 57.668 40.454 46.574 1.00 0.00 LIG
11228ATOM 1393 C9 LIG 1 58.649 44.914 44.361 1.00 0.00 LIG
11229ATOM 1394 C10 LIG 1 58.963 46.359 44.217 1.00 0.00 LIG
11230ATOM 1395 C11 LIG 1 59.480 46.895 43.018 1.00 0.00 LIG
11231ATOM 1396 C12 LIG 1 58.799 47.238 45.309 1.00 0.00 LIG
11232ATOM 1397 C13 LIG 1 59.808 48.250 42.912 1.00 0.00 LIG
11233ATOM 1398 C14 LIG 1 59.124 48.591 45.215 1.00 0.00 LIG
11234ATOM 1399 C15 LIG 1 59.625 49.081 44.013 1.00 0.00 LIG
11235ATOM 1400 O1 LIG 1 58.798 44.403 45.664 1.00 0.00 LIG
11236ATOM 1401 O2 LIG 1 58.362 40.862 48.829 1.00 0.00 LIG
11237ATOM 1402 O3 LIG 1 56.960 40.036 44.351 1.00 0.00 LIG
11238ATOM 1403 O4 LIG 1 57.338 42.097 42.610 1.00 0.00 LIG
11239ATOM 1404 O5 LIG 1 59.949 50.415 43.913 1.00 0.00 LIG
11240ATOM 1405 H1 LIG 1 58.063 44.595 42.324 1.00 0.00 LIG
11241ATOM 1406 H2 LIG 1 59.032 43.250 47.986 1.00 0.00 LIG
11242ATOM 1407 H3 LIG 1 57.362 39.448 46.838 1.00 0.00 LIG
11243ATOM 1408 H4 LIG 1 58.035 39.946 48.827 1.00 0.00 LIG
11244ATOM 1409 H5 LIG 1 56.943 40.531 43.509 1.00 0.00 LIG
11245ATOM 1410 H6 LIG 1 59.642 46.259 42.155 1.00 0.00 LIG
11246ATOM 1411 H7 LIG 1 58.412 46.872 46.254 1.00 0.00 LIG
11247ATOM 1412 H8 LIG 1 60.206 48.647 41.984 1.00 0.00 LIG
11248ATOM 1413 H9 LIG 1 58.986 49.242 46.070 1.00 0.00 LIG
11249ATOM 1414 H10 LIG 1 59.762 50.794 44.789 1.00 0.00 LIG
11250TER
11251REMARK Energy: 26.1725
11252REMARK SimpleFitness: 26.1725
11253REMARK FullFitness: -305.9002
11254REMARK InterFull: -18.335
11255REMARK IntraFull: 14.8138
11256REMARK solvFull: -402.861
11257REMARK surfFull: 100.482
11258REMARK extraFull: 0.0
11259REMARK deltaGcompsolvpol: -402.861
11260REMARK deltaGcompsolvnonpol: 100.482
11261REMARK deltaGprotsolvpol: -399.086
11262REMARK deltaGprotsolvnonpol: 100.807
11263REMARK deltaGligsolvpol: -10.8012
11264REMARK deltaGligsolvnonpol: 6.22647
11265REMARK deltaGvdw: -18.335
11266REMARK deltaGelec: 0.0
11267REMARK deltaG: -5.914256
11268REMARK Cluster: 30
11269REMARK ClusterRank: 3
11270ATOM 1385 C1 LIG 1 57.776 42.772 43.532 1.00 0.00 LIG
11271ATOM 1386 C2 LIG 1 58.186 44.188 43.320 1.00 0.00 LIG
11272ATOM 1387 C3 LIG 1 58.444 43.070 45.912 1.00 0.00 LIG
11273ATOM 1388 C4 LIG 1 57.903 42.226 44.914 1.00 0.00 LIG
11274ATOM 1389 C5 LIG 1 58.611 42.607 47.220 1.00 0.00 LIG
11275ATOM 1390 C6 LIG 1 57.516 40.914 45.263 1.00 0.00 LIG
11276ATOM 1391 C7 LIG 1 58.217 41.307 47.534 1.00 0.00 LIG
11277ATOM 1392 C8 LIG 1 57.668 40.454 46.574 1.00 0.00 LIG
11278ATOM 1393 C9 LIG 1 58.649 44.914 44.361 1.00 0.00 LIG
11279ATOM 1394 C10 LIG 1 58.963 46.359 44.217 1.00 0.00 LIG
11280ATOM 1395 C11 LIG 1 59.480 46.895 43.018 1.00 0.00 LIG
11281ATOM 1396 C12 LIG 1 58.799 47.238 45.309 1.00 0.00 LIG
11282ATOM 1397 C13 LIG 1 59.808 48.250 42.912 1.00 0.00 LIG
11283ATOM 1398 C14 LIG 1 59.124 48.591 45.215 1.00 0.00 LIG
11284ATOM 1399 C15 LIG 1 59.625 49.081 44.013 1.00 0.00 LIG
11285ATOM 1400 O1 LIG 1 58.798 44.403 45.664 1.00 0.00 LIG
11286ATOM 1401 O2 LIG 1 58.362 40.862 48.829 1.00 0.00 LIG
11287ATOM 1402 O3 LIG 1 56.960 40.036 44.351 1.00 0.00 LIG
11288ATOM 1403 O4 LIG 1 57.338 42.097 42.610 1.00 0.00 LIG
11289ATOM 1404 O5 LIG 1 59.949 50.415 43.913 1.00 0.00 LIG
11290ATOM 1405 H1 LIG 1 58.063 44.595 42.324 1.00 0.00 LIG
11291ATOM 1406 H2 LIG 1 59.032 43.250 47.986 1.00 0.00 LIG
11292ATOM 1407 H3 LIG 1 57.362 39.448 46.838 1.00 0.00 LIG
11293ATOM 1408 H4 LIG 1 58.035 39.946 48.827 1.00 0.00 LIG
11294ATOM 1409 H5 LIG 1 56.943 40.531 43.509 1.00 0.00 LIG
11295ATOM 1410 H6 LIG 1 59.642 46.259 42.155 1.00 0.00 LIG
11296ATOM 1411 H7 LIG 1 58.412 46.872 46.254 1.00 0.00 LIG
11297ATOM 1412 H8 LIG 1 60.206 48.647 41.984 1.00 0.00 LIG
11298ATOM 1413 H9 LIG 1 58.986 49.242 46.070 1.00 0.00 LIG
11299ATOM 1414 H10 LIG 1 59.762 50.794 44.789 1.00 0.00 LIG
11300TER
11301REMARK Energy: 26.1725
11302REMARK SimpleFitness: 26.1725
11303REMARK FullFitness: -305.9002
11304REMARK InterFull: -18.335
11305REMARK IntraFull: 14.8138
11306REMARK solvFull: -402.861
11307REMARK surfFull: 100.482
11308REMARK extraFull: 0.0
11309REMARK deltaGcompsolvpol: -402.861
11310REMARK deltaGcompsolvnonpol: 100.482
11311REMARK deltaGprotsolvpol: -399.086
11312REMARK deltaGprotsolvnonpol: 100.807
11313REMARK deltaGligsolvpol: -10.8012
11314REMARK deltaGligsolvnonpol: 6.22647
11315REMARK deltaGvdw: -18.335
11316REMARK deltaGelec: 0.0
11317REMARK deltaG: -5.914256
11318REMARK Cluster: 30
11319REMARK ClusterRank: 4
11320ATOM 1385 C1 LIG 1 57.776 42.772 43.532 1.00 0.00 LIG
11321ATOM 1386 C2 LIG 1 58.186 44.188 43.320 1.00 0.00 LIG
11322ATOM 1387 C3 LIG 1 58.444 43.070 45.912 1.00 0.00 LIG
11323ATOM 1388 C4 LIG 1 57.903 42.226 44.914 1.00 0.00 LIG
11324ATOM 1389 C5 LIG 1 58.611 42.607 47.220 1.00 0.00 LIG
11325ATOM 1390 C6 LIG 1 57.516 40.914 45.263 1.00 0.00 LIG
11326ATOM 1391 C7 LIG 1 58.217 41.307 47.534 1.00 0.00 LIG
11327ATOM 1392 C8 LIG 1 57.668 40.454 46.574 1.00 0.00 LIG
11328ATOM 1393 C9 LIG 1 58.649 44.914 44.361 1.00 0.00 LIG
11329ATOM 1394 C10 LIG 1 58.963 46.359 44.217 1.00 0.00 LIG
11330ATOM 1395 C11 LIG 1 59.480 46.895 43.018 1.00 0.00 LIG
11331ATOM 1396 C12 LIG 1 58.799 47.238 45.309 1.00 0.00 LIG
11332ATOM 1397 C13 LIG 1 59.808 48.250 42.912 1.00 0.00 LIG
11333ATOM 1398 C14 LIG 1 59.124 48.591 45.215 1.00 0.00 LIG
11334ATOM 1399 C15 LIG 1 59.625 49.081 44.013 1.00 0.00 LIG
11335ATOM 1400 O1 LIG 1 58.798 44.403 45.664 1.00 0.00 LIG
11336ATOM 1401 O2 LIG 1 58.362 40.862 48.829 1.00 0.00 LIG
11337ATOM 1402 O3 LIG 1 56.960 40.036 44.351 1.00 0.00 LIG
11338ATOM 1403 O4 LIG 1 57.338 42.097 42.610 1.00 0.00 LIG
11339ATOM 1404 O5 LIG 1 59.949 50.415 43.913 1.00 0.00 LIG
11340ATOM 1405 H1 LIG 1 58.063 44.595 42.324 1.00 0.00 LIG
11341ATOM 1406 H2 LIG 1 59.032 43.250 47.986 1.00 0.00 LIG
11342ATOM 1407 H3 LIG 1 57.362 39.448 46.838 1.00 0.00 LIG
11343ATOM 1408 H4 LIG 1 58.035 39.946 48.827 1.00 0.00 LIG
11344ATOM 1409 H5 LIG 1 56.943 40.531 43.509 1.00 0.00 LIG
11345ATOM 1410 H6 LIG 1 59.642 46.259 42.155 1.00 0.00 LIG
11346ATOM 1411 H7 LIG 1 58.412 46.872 46.254 1.00 0.00 LIG
11347ATOM 1412 H8 LIG 1 60.206 48.647 41.984 1.00 0.00 LIG
11348ATOM 1413 H9 LIG 1 58.986 49.242 46.070 1.00 0.00 LIG
11349ATOM 1414 H10 LIG 1 59.762 50.794 44.789 1.00 0.00 LIG
11350TER
11351REMARK Energy: 25.6779
11352REMARK SimpleFitness: 25.6779
11353REMARK FullFitness: -305.5956
11354REMARK InterFull: -18.6914
11355REMARK IntraFull: 14.9558
11356REMARK solvFull: -402.088
11357REMARK surfFull: 100.228
11358REMARK extraFull: 0.0
11359REMARK deltaGcompsolvpol: -402.088
11360REMARK deltaGcompsolvnonpol: 100.228
11361REMARK deltaGprotsolvpol: -399.086
11362REMARK deltaGprotsolvnonpol: 100.807
11363REMARK deltaGligsolvpol: -10.7942
11364REMARK deltaGligsolvnonpol: 6.23185
11365REMARK deltaGvdw: -18.6914
11366REMARK deltaGelec: 0.0
11367REMARK deltaG: -5.9256315
11368REMARK Cluster: 30
11369REMARK ClusterRank: 5
11370ATOM 1385 C1 LIG 1 57.533 41.975 44.303 1.00 0.00 LIG
11371ATOM 1386 C2 LIG 1 57.974 43.269 43.714 1.00 0.00 LIG
11372ATOM 1387 C3 LIG 1 58.582 42.736 46.429 1.00 0.00 LIG
11373ATOM 1388 C4 LIG 1 57.852 41.740 45.741 1.00 0.00 LIG
11374ATOM 1389 C5 LIG 1 58.948 42.551 47.764 1.00 0.00 LIG
11375ATOM 1390 C6 LIG 1 57.482 40.563 46.429 1.00 0.00 LIG
11376ATOM 1391 C7 LIG 1 58.564 41.381 48.419 1.00 0.00 LIG
11377ATOM 1392 C8 LIG 1 57.833 40.383 47.770 1.00 0.00 LIG
11378ATOM 1393 C9 LIG 1 58.591 44.183 44.494 1.00 0.00 LIG
11379ATOM 1394 C10 LIG 1 58.830 45.567 44.012 1.00 0.00 LIG
11380ATOM 1395 C11 LIG 1 59.101 45.844 42.655 1.00 0.00 LIG
11381ATOM 1396 C12 LIG 1 58.786 46.656 44.909 1.00 0.00 LIG
11382ATOM 1397 C13 LIG 1 59.296 47.153 42.208 1.00 0.00 LIG
11383ATOM 1398 C14 LIG 1 58.981 47.968 44.474 1.00 0.00 LIG
11384ATOM 1399 C15 LIG 1 59.230 48.200 43.124 1.00 0.00 LIG
11385ATOM 1400 O1 LIG 1 58.949 43.952 45.835 1.00 0.00 LIG
11386ATOM 1401 O2 LIG 1 58.906 41.214 49.742 1.00 0.00 LIG
11387ATOM 1402 O3 LIG 1 56.756 39.552 45.827 1.00 0.00 LIG
11388ATOM 1403 O4 LIG 1 56.914 41.157 43.637 1.00 0.00 LIG
11389ATOM 1404 O5 LIG 1 59.417 49.491 42.684 1.00 0.00 LIG
11390ATOM 1405 H1 LIG 1 57.692 43.463 42.686 1.00 0.00 LIG
11391ATOM 1406 H2 LIG 1 59.516 43.310 48.291 1.00 0.00 LIG
11392ATOM 1407 H3 LIG 1 57.540 39.481 48.295 1.00 0.00 LIG
11393ATOM 1408 H4 LIG 1 58.567 40.337 49.988 1.00 0.00 LIG
11394ATOM 1409 H5 LIG 1 56.620 39.859 44.910 1.00 0.00 LIG
11395ATOM 1410 H6 LIG 1 59.163 45.039 41.931 1.00 0.00 LIG
11396ATOM 1411 H7 LIG 1 58.584 46.492 45.962 1.00 0.00 LIG
11397ATOM 1412 H8 LIG 1 59.497 47.350 41.161 1.00 0.00 LIG
11398ATOM 1413 H9 LIG 1 58.935 48.788 45.183 1.00 0.00 LIG
11399ATOM 1414 H10 LIG 1 59.338 50.047 43.478 1.00 0.00 LIG
11400TER
11401REMARK Energy: 25.6779
11402REMARK SimpleFitness: 25.6779
11403REMARK FullFitness: -305.5956
11404REMARK InterFull: -18.6914
11405REMARK IntraFull: 14.9558
11406REMARK solvFull: -402.088
11407REMARK surfFull: 100.228
11408REMARK extraFull: 0.0
11409REMARK deltaGcompsolvpol: -402.088
11410REMARK deltaGcompsolvnonpol: 100.228
11411REMARK deltaGprotsolvpol: -399.086
11412REMARK deltaGprotsolvnonpol: 100.807
11413REMARK deltaGligsolvpol: -10.7942
11414REMARK deltaGligsolvnonpol: 6.23185
11415REMARK deltaGvdw: -18.6914
11416REMARK deltaGelec: 0.0
11417REMARK deltaG: -5.9256315
11418REMARK Cluster: 30
11419REMARK ClusterRank: 6
11420ATOM 1385 C1 LIG 1 57.533 41.975 44.303 1.00 0.00 LIG
11421ATOM 1386 C2 LIG 1 57.974 43.269 43.714 1.00 0.00 LIG
11422ATOM 1387 C3 LIG 1 58.582 42.736 46.429 1.00 0.00 LIG
11423ATOM 1388 C4 LIG 1 57.852 41.740 45.741 1.00 0.00 LIG
11424ATOM 1389 C5 LIG 1 58.948 42.551 47.764 1.00 0.00 LIG
11425ATOM 1390 C6 LIG 1 57.482 40.563 46.429 1.00 0.00 LIG
11426ATOM 1391 C7 LIG 1 58.564 41.381 48.419 1.00 0.00 LIG
11427ATOM 1392 C8 LIG 1 57.833 40.383 47.770 1.00 0.00 LIG
11428ATOM 1393 C9 LIG 1 58.591 44.183 44.494 1.00 0.00 LIG
11429ATOM 1394 C10 LIG 1 58.830 45.567 44.012 1.00 0.00 LIG
11430ATOM 1395 C11 LIG 1 59.101 45.844 42.655 1.00 0.00 LIG
11431ATOM 1396 C12 LIG 1 58.786 46.656 44.909 1.00 0.00 LIG
11432ATOM 1397 C13 LIG 1 59.296 47.153 42.208 1.00 0.00 LIG
11433ATOM 1398 C14 LIG 1 58.981 47.968 44.474 1.00 0.00 LIG
11434ATOM 1399 C15 LIG 1 59.230 48.200 43.124 1.00 0.00 LIG
11435ATOM 1400 O1 LIG 1 58.949 43.952 45.835 1.00 0.00 LIG
11436ATOM 1401 O2 LIG 1 58.906 41.214 49.742 1.00 0.00 LIG
11437ATOM 1402 O3 LIG 1 56.756 39.552 45.827 1.00 0.00 LIG
11438ATOM 1403 O4 LIG 1 56.914 41.157 43.637 1.00 0.00 LIG
11439ATOM 1404 O5 LIG 1 59.417 49.491 42.684 1.00 0.00 LIG
11440ATOM 1405 H1 LIG 1 57.692 43.463 42.686 1.00 0.00 LIG
11441ATOM 1406 H2 LIG 1 59.516 43.310 48.291 1.00 0.00 LIG
11442ATOM 1407 H3 LIG 1 57.540 39.481 48.295 1.00 0.00 LIG
11443ATOM 1408 H4 LIG 1 58.567 40.337 49.988 1.00 0.00 LIG
11444ATOM 1409 H5 LIG 1 56.620 39.859 44.910 1.00 0.00 LIG
11445ATOM 1410 H6 LIG 1 59.163 45.039 41.931 1.00 0.00 LIG
11446ATOM 1411 H7 LIG 1 58.584 46.492 45.962 1.00 0.00 LIG
11447ATOM 1412 H8 LIG 1 59.497 47.350 41.161 1.00 0.00 LIG
11448ATOM 1413 H9 LIG 1 58.935 48.788 45.183 1.00 0.00 LIG
11449ATOM 1414 H10 LIG 1 59.338 50.047 43.478 1.00 0.00 LIG
11450TER
11451REMARK Energy: 25.6779
11452REMARK SimpleFitness: 25.6779
11453REMARK FullFitness: -305.5956
11454REMARK InterFull: -18.6914
11455REMARK IntraFull: 14.9558
11456REMARK solvFull: -402.088
11457REMARK surfFull: 100.228
11458REMARK extraFull: 0.0
11459REMARK deltaGcompsolvpol: -402.088
11460REMARK deltaGcompsolvnonpol: 100.228
11461REMARK deltaGprotsolvpol: -399.086
11462REMARK deltaGprotsolvnonpol: 100.807
11463REMARK deltaGligsolvpol: -10.7942
11464REMARK deltaGligsolvnonpol: 6.23185
11465REMARK deltaGvdw: -18.6914
11466REMARK deltaGelec: 0.0
11467REMARK deltaG: -5.9256315
11468REMARK Cluster: 30
11469REMARK ClusterRank: 7
11470ATOM 1385 C1 LIG 1 57.533 41.975 44.303 1.00 0.00 LIG
11471ATOM 1386 C2 LIG 1 57.974 43.269 43.714 1.00 0.00 LIG
11472ATOM 1387 C3 LIG 1 58.582 42.736 46.429 1.00 0.00 LIG
11473ATOM 1388 C4 LIG 1 57.852 41.740 45.741 1.00 0.00 LIG
11474ATOM 1389 C5 LIG 1 58.948 42.551 47.764 1.00 0.00 LIG
11475ATOM 1390 C6 LIG 1 57.482 40.563 46.429 1.00 0.00 LIG
11476ATOM 1391 C7 LIG 1 58.564 41.381 48.419 1.00 0.00 LIG
11477ATOM 1392 C8 LIG 1 57.833 40.383 47.770 1.00 0.00 LIG
11478ATOM 1393 C9 LIG 1 58.591 44.183 44.494 1.00 0.00 LIG
11479ATOM 1394 C10 LIG 1 58.830 45.567 44.012 1.00 0.00 LIG
11480ATOM 1395 C11 LIG 1 59.101 45.844 42.655 1.00 0.00 LIG
11481ATOM 1396 C12 LIG 1 58.786 46.656 44.909 1.00 0.00 LIG
11482ATOM 1397 C13 LIG 1 59.296 47.153 42.208 1.00 0.00 LIG
11483ATOM 1398 C14 LIG 1 58.981 47.968 44.474 1.00 0.00 LIG
11484ATOM 1399 C15 LIG 1 59.230 48.200 43.124 1.00 0.00 LIG
11485ATOM 1400 O1 LIG 1 58.949 43.952 45.835 1.00 0.00 LIG
11486ATOM 1401 O2 LIG 1 58.906 41.214 49.742 1.00 0.00 LIG
11487ATOM 1402 O3 LIG 1 56.756 39.552 45.827 1.00 0.00 LIG
11488ATOM 1403 O4 LIG 1 56.914 41.157 43.637 1.00 0.00 LIG
11489ATOM 1404 O5 LIG 1 59.417 49.491 42.684 1.00 0.00 LIG
11490ATOM 1405 H1 LIG 1 57.692 43.463 42.686 1.00 0.00 LIG
11491ATOM 1406 H2 LIG 1 59.516 43.310 48.291 1.00 0.00 LIG
11492ATOM 1407 H3 LIG 1 57.540 39.481 48.295 1.00 0.00 LIG
11493ATOM 1408 H4 LIG 1 58.567 40.337 49.988 1.00 0.00 LIG
11494ATOM 1409 H5 LIG 1 56.620 39.859 44.910 1.00 0.00 LIG
11495ATOM 1410 H6 LIG 1 59.163 45.039 41.931 1.00 0.00 LIG
11496ATOM 1411 H7 LIG 1 58.584 46.492 45.962 1.00 0.00 LIG
11497ATOM 1412 H8 LIG 1 59.497 47.350 41.161 1.00 0.00 LIG
11498ATOM 1413 H9 LIG 1 58.935 48.788 45.183 1.00 0.00 LIG
11499ATOM 1414 H10 LIG 1 59.338 50.047 43.478 1.00 0.00 LIG
11500TER
11501REMARK Energy: 18.0323
11502REMARK SimpleFitness: 18.0323
11503REMARK FullFitness: -305.7859
11504REMARK InterFull: -34.0219
11505REMARK IntraFull: 15.39
11506REMARK solvFull: -387.367
11507REMARK surfFull: 100.213
11508REMARK extraFull: 0.0
11509REMARK deltaGcompsolvpol: -387.367
11510REMARK deltaGcompsolvnonpol: 100.213
11511REMARK deltaGprotsolvpol: -399.086
11512REMARK deltaGprotsolvnonpol: 100.807
11513REMARK deltaGligsolvpol: -10.8131
11514REMARK deltaGligsolvnonpol: 6.29095
11515REMARK deltaGvdw: -34.0219
11516REMARK deltaGelec: 0.0
11517REMARK deltaG: -6.480824
11518REMARK Cluster: 31
11519REMARK ClusterRank: 0
11520ATOM 1385 C1 LIG 1 64.503 55.087 48.583 1.00 0.00 LIG
11521ATOM 1386 C2 LIG 1 63.180 54.518 48.959 1.00 0.00 LIG
11522ATOM 1387 C3 LIG 1 65.277 52.741 48.258 1.00 0.00 LIG
11523ATOM 1388 C4 LIG 1 65.569 54.123 48.183 1.00 0.00 LIG
11524ATOM 1389 C5 LIG 1 66.255 51.795 47.941 1.00 0.00 LIG
11525ATOM 1390 C6 LIG 1 66.859 54.531 47.777 1.00 0.00 LIG
11526ATOM 1391 C7 LIG 1 67.524 52.229 47.559 1.00 0.00 LIG
11527ATOM 1392 C8 LIG 1 67.840 53.585 47.470 1.00 0.00 LIG
11528ATOM 1393 C9 LIG 1 62.997 53.182 48.911 1.00 0.00 LIG
11529ATOM 1394 C10 LIG 1 61.653 52.592 49.079 1.00 0.00 LIG
11530ATOM 1395 C11 LIG 1 60.532 53.148 48.425 1.00 0.00 LIG
11531ATOM 1396 C12 LIG 1 61.501 51.348 49.722 1.00 0.00 LIG
11532ATOM 1397 C13 LIG 1 59.314 52.466 48.380 1.00 0.00 LIG
11533ATOM 1398 C14 LIG 1 60.287 50.660 49.682 1.00 0.00 LIG
11534ATOM 1399 C15 LIG 1 59.212 51.221 48.996 1.00 0.00 LIG
11535ATOM 1400 O1 LIG 1 64.016 52.252 48.632 1.00 0.00 LIG
11536ATOM 1401 O2 LIG 1 68.485 51.293 47.254 1.00 0.00 LIG
11537ATOM 1402 O3 LIG 1 67.214 55.860 47.658 1.00 0.00 LIG
11538ATOM 1403 O4 LIG 1 64.705 56.293 48.603 1.00 0.00 LIG
11539ATOM 1404 O5 LIG 1 58.035 50.515 48.894 1.00 0.00 LIG
11540ATOM 1405 H1 LIG 1 62.382 55.213 49.193 1.00 0.00 LIG
11541ATOM 1406 H2 LIG 1 66.033 50.734 47.990 1.00 0.00 LIG
11542ATOM 1407 H3 LIG 1 68.830 53.904 47.161 1.00 0.00 LIG
11543ATOM 1408 H4 LIG 1 69.272 51.803 46.996 1.00 0.00 LIG
11544ATOM 1409 H5 LIG 1 66.408 56.356 47.896 1.00 0.00 LIG
11545ATOM 1410 H6 LIG 1 60.610 54.100 47.910 1.00 0.00 LIG
11546ATOM 1411 H7 LIG 1 62.339 50.890 50.237 1.00 0.00 LIG
11547ATOM 1412 H8 LIG 1 58.469 52.888 47.846 1.00 0.00 LIG
11548ATOM 1413 H9 LIG 1 60.198 49.691 50.161 1.00 0.00 LIG
11549ATOM 1414 H10 LIG 1 58.230 49.646 49.288 1.00 0.00 LIG
11550TER
11551REMARK Energy: 18.0241
11552REMARK SimpleFitness: 18.0241
11553REMARK FullFitness: -305.7858
11554REMARK InterFull: -33.9661
11555REMARK IntraFull: 15.3473
11556REMARK solvFull: -387.386
11557REMARK surfFull: 100.219
11558REMARK extraFull: 0.0
11559REMARK deltaGcompsolvpol: -387.386
11560REMARK deltaGcompsolvnonpol: 100.219
11561REMARK deltaGprotsolvpol: -399.086
11562REMARK deltaGprotsolvnonpol: 100.807
11563REMARK deltaGligsolvpol: -10.8161
11564REMARK deltaGligsolvnonpol: 6.28867
11565REMARK deltaGvdw: -33.9661
11566REMARK deltaGelec: 0.0
11567REMARK deltaG: -6.4757395
11568REMARK Cluster: 31
11569REMARK ClusterRank: 1
11570ATOM 1385 C1 LIG 1 64.530 55.091 48.561 1.00 0.00 LIG
11571ATOM 1386 C2 LIG 1 63.205 54.526 48.935 1.00 0.00 LIG
11572ATOM 1387 C3 LIG 1 65.305 52.743 48.261 1.00 0.00 LIG
11573ATOM 1388 C4 LIG 1 65.598 54.124 48.176 1.00 0.00 LIG
11574ATOM 1389 C5 LIG 1 66.287 51.794 47.963 1.00 0.00 LIG
11575ATOM 1390 C6 LIG 1 66.892 54.529 47.779 1.00 0.00 LIG
11576ATOM 1391 C7 LIG 1 67.560 52.226 47.590 1.00 0.00 LIG
11577ATOM 1392 C8 LIG 1 67.877 53.581 47.491 1.00 0.00 LIG
11578ATOM 1393 C9 LIG 1 63.022 53.189 48.898 1.00 0.00 LIG
11579ATOM 1394 C10 LIG 1 61.677 52.601 49.067 1.00 0.00 LIG
11580ATOM 1395 C11 LIG 1 61.522 51.361 49.720 1.00 0.00 LIG
11581ATOM 1396 C12 LIG 1 60.558 53.156 48.411 1.00 0.00 LIG
11582ATOM 1397 C13 LIG 1 60.305 50.678 49.687 1.00 0.00 LIG
11583ATOM 1398 C14 LIG 1 59.337 52.477 48.373 1.00 0.00 LIG
11584ATOM 1399 C15 LIG 1 59.230 51.238 49.000 1.00 0.00 LIG
11585ATOM 1400 O1 LIG 1 64.042 52.257 48.632 1.00 0.00 LIG
11586ATOM 1401 O2 LIG 1 68.525 51.287 47.306 1.00 0.00 LIG
11587ATOM 1402 O3 LIG 1 67.247 55.857 47.649 1.00 0.00 LIG
11588ATOM 1403 O4 LIG 1 64.731 56.298 48.573 1.00 0.00 LIG
11589ATOM 1404 O5 LIG 1 58.050 50.538 48.908 1.00 0.00 LIG
11590ATOM 1405 H1 LIG 1 62.407 55.222 49.160 1.00 0.00 LIG
11591ATOM 1406 H2 LIG 1 66.065 50.734 48.019 1.00 0.00 LIG
11592ATOM 1407 H3 LIG 1 68.870 53.897 47.190 1.00 0.00 LIG
11593ATOM 1408 H4 LIG 1 69.315 51.794 47.054 1.00 0.00 LIG
11594ATOM 1409 H5 LIG 1 66.437 56.356 47.871 1.00 0.00 LIG
11595ATOM 1410 H6 LIG 1 62.360 50.905 50.236 1.00 0.00 LIG
11596ATOM 1411 H7 LIG 1 60.638 54.103 47.889 1.00 0.00 LIG
11597ATOM 1412 H8 LIG 1 60.213 49.713 50.173 1.00 0.00 LIG
11598ATOM 1413 H9 LIG 1 58.493 52.899 47.838 1.00 0.00 LIG
11599ATOM 1414 H10 LIG 1 58.240 49.674 49.314 1.00 0.00 LIG
11600TER
11601REMARK Energy: 18.027
11602REMARK SimpleFitness: 18.027
11603REMARK FullFitness: -305.7467
11604REMARK InterFull: -33.9654
11605REMARK IntraFull: 15.3497
11606REMARK solvFull: -387.337
11607REMARK surfFull: 100.206
11608REMARK extraFull: 0.0
11609REMARK deltaGcompsolvpol: -387.337
11610REMARK deltaGcompsolvnonpol: 100.206
11611REMARK deltaGprotsolvpol: -399.086
11612REMARK deltaGprotsolvnonpol: 100.807
11613REMARK deltaGligsolvpol: -10.814
11614REMARK deltaGligsolvnonpol: 6.28845
11615REMARK deltaGvdw: -33.9654
11616REMARK deltaGelec: 0.0
11617REMARK deltaG: -6.4740133
11618REMARK Cluster: 31
11619REMARK ClusterRank: 2
11620ATOM 1385 C1 LIG 1 64.510 55.100 48.576 1.00 0.00 LIG
11621ATOM 1386 C2 LIG 1 63.185 54.534 48.948 1.00 0.00 LIG
11622ATOM 1387 C3 LIG 1 65.285 52.754 48.265 1.00 0.00 LIG
11623ATOM 1388 C4 LIG 1 65.577 54.135 48.184 1.00 0.00 LIG
11624ATOM 1389 C5 LIG 1 66.266 51.806 47.962 1.00 0.00 LIG
11625ATOM 1390 C6 LIG 1 66.869 54.541 47.785 1.00 0.00 LIG
11626ATOM 1391 C7 LIG 1 67.538 52.239 47.589 1.00 0.00 LIG
11627ATOM 1392 C8 LIG 1 67.854 53.595 47.493 1.00 0.00 LIG
11628ATOM 1393 C9 LIG 1 63.001 53.197 48.904 1.00 0.00 LIG
11629ATOM 1394 C10 LIG 1 61.656 52.608 49.071 1.00 0.00 LIG
11630ATOM 1395 C11 LIG 1 60.536 53.168 48.419 1.00 0.00 LIG
11631ATOM 1396 C12 LIG 1 61.502 51.365 49.715 1.00 0.00 LIG
11632ATOM 1397 C13 LIG 1 59.315 52.489 48.378 1.00 0.00 LIG
11633ATOM 1398 C14 LIG 1 60.285 50.681 49.679 1.00 0.00 LIG
11634ATOM 1399 C15 LIG 1 59.209 51.246 48.997 1.00 0.00 LIG
11635ATOM 1400 O1 LIG 1 64.021 52.266 48.635 1.00 0.00 LIG
11636ATOM 1401 O2 LIG 1 68.503 51.301 47.302 1.00 0.00 LIG
11637ATOM 1402 O3 LIG 1 67.223 55.870 47.657 1.00 0.00 LIG
11638ATOM 1403 O4 LIG 1 64.712 56.306 48.593 1.00 0.00 LIG
11639ATOM 1404 O5 LIG 1 58.029 50.547 48.901 1.00 0.00 LIG
11640ATOM 1405 H1 LIG 1 62.387 55.230 49.176 1.00 0.00 LIG
11641ATOM 1406 H2 LIG 1 66.045 50.745 48.016 1.00 0.00 LIG
11642ATOM 1407 H3 LIG 1 68.847 53.912 47.191 1.00 0.00 LIG
11643ATOM 1408 H4 LIG 1 69.293 51.809 47.051 1.00 0.00 LIG
11644ATOM 1409 H5 LIG 1 66.414 56.367 47.885 1.00 0.00 LIG
11645ATOM 1410 H6 LIG 1 60.616 54.119 47.903 1.00 0.00 LIG
11646ATOM 1411 H7 LIG 1 62.340 50.905 50.228 1.00 0.00 LIG
11647ATOM 1412 H8 LIG 1 58.471 52.915 47.846 1.00 0.00 LIG
11648ATOM 1413 H9 LIG 1 60.194 49.713 50.160 1.00 0.00 LIG
11649ATOM 1414 H10 LIG 1 58.217 49.681 49.305 1.00 0.00 LIG
11650TER
11651REMARK Energy: 23.0566
11652REMARK SimpleFitness: 23.0566
11653REMARK FullFitness: -295.7978
11654REMARK InterFull: -19.7003
11655REMARK IntraFull: 15.0199
11656REMARK solvFull: -391.055
11657REMARK surfFull: 99.9376
11658REMARK extraFull: 0.0
11659REMARK deltaGcompsolvpol: -391.055
11660REMARK deltaGcompsolvnonpol: 99.9376
11661REMARK deltaGprotsolvpol: -399.086
11662REMARK deltaGprotsolvnonpol: 100.807
11663REMARK deltaGligsolvpol: -10.9493
11664REMARK deltaGligsolvnonpol: 6.2499
11665REMARK deltaGvdw: -19.7003
11666REMARK deltaGelec: 0.0
11667REMARK deltaG: -5.3655396
11668REMARK Cluster: 31
11669REMARK ClusterRank: 3
11670ATOM 1385 C1 LIG 1 64.282 54.797 48.365 1.00 0.00 LIG
11671ATOM 1386 C2 LIG 1 62.910 54.245 48.536 1.00 0.00 LIG
11672ATOM 1387 C3 LIG 1 65.044 52.453 48.012 1.00 0.00 LIG
11673ATOM 1388 C4 LIG 1 65.367 53.829 48.038 1.00 0.00 LIG
11674ATOM 1389 C5 LIG 1 66.036 51.500 47.765 1.00 0.00 LIG
11675ATOM 1390 C6 LIG 1 66.701 54.226 47.798 1.00 0.00 LIG
11676ATOM 1391 C7 LIG 1 67.347 51.923 47.551 1.00 0.00 LIG
11677ATOM 1392 C8 LIG 1 67.695 53.274 47.559 1.00 0.00 LIG
11678ATOM 1393 C9 LIG 1 62.712 52.914 48.428 1.00 0.00 LIG
11679ATOM 1394 C10 LIG 1 61.348 52.341 48.471 1.00 0.00 LIG
11680ATOM 1395 C11 LIG 1 61.012 51.242 47.656 1.00 0.00 LIG
11681ATOM 1396 C12 LIG 1 60.374 52.827 49.369 1.00 0.00 LIG
11682ATOM 1397 C13 LIG 1 59.752 50.645 47.735 1.00 0.00 LIG
11683ATOM 1398 C14 LIG 1 59.117 52.224 49.468 1.00 0.00 LIG
11684ATOM 1399 C15 LIG 1 58.825 51.135 48.649 1.00 0.00 LIG
11685ATOM 1400 O1 LIG 1 63.739 51.976 48.211 1.00 0.00 LIG
11686ATOM 1401 O2 LIG 1 68.321 50.979 47.314 1.00 0.00 LIG
11687ATOM 1402 O3 LIG 1 67.083 55.552 47.761 1.00 0.00 LIG
11688ATOM 1403 O4 LIG 1 64.504 55.994 48.485 1.00 0.00 LIG
11689ATOM 1404 O5 LIG 1 57.597 50.522 48.747 1.00 0.00 LIG
11690ATOM 1405 H1 LIG 1 62.105 54.950 48.703 1.00 0.00 LIG
11691ATOM 1406 H2 LIG 1 65.791 50.443 47.742 1.00 0.00 LIG
11692ATOM 1407 H3 LIG 1 68.718 53.584 47.373 1.00 0.00 LIG
11693ATOM 1408 H4 LIG 1 69.141 51.482 47.171 1.00 0.00 LIG
11694ATOM 1409 H5 LIG 1 66.261 56.052 47.929 1.00 0.00 LIG
11695ATOM 1410 H6 LIG 1 61.731 50.842 46.950 1.00 0.00 LIG
11696ATOM 1411 H7 LIG 1 60.593 53.676 50.006 1.00 0.00 LIG
11697ATOM 1412 H8 LIG 1 59.508 49.799 47.102 1.00 0.00 LIG
11698ATOM 1413 H9 LIG 1 58.386 52.602 50.173 1.00 0.00 LIG
11699ATOM 1414 H10 LIG 1 57.131 50.995 49.456 1.00 0.00 LIG
11700TER
11701REMARK Energy: 20.0022
11702REMARK SimpleFitness: 20.0022
11703REMARK FullFitness: -305.23767
11704REMARK InterFull: -31.5654
11705REMARK IntraFull: 16.7301
11706REMARK solvFull: -390.318
11707REMARK surfFull: 99.9156
11708REMARK extraFull: 0.0
11709REMARK deltaGcompsolvpol: -390.318
11710REMARK deltaGcompsolvnonpol: 99.9156
11711REMARK deltaGprotsolvpol: -399.086
11712REMARK deltaGprotsolvnonpol: 100.807
11713REMARK deltaGligsolvpol: -10.8767
11714REMARK deltaGligsolvnonpol: 6.40651
11715REMARK deltaGvdw: -31.5654
11716REMARK deltaGelec: 0.0
11717REMARK deltaG: -6.4642124
11718REMARK Cluster: 32
11719REMARK ClusterRank: 0
11720ATOM 1385 C1 LIG 1 63.557 50.070 47.086 1.00 0.00 LIG
11721ATOM 1386 C2 LIG 1 62.173 50.500 47.426 1.00 0.00 LIG
11722ATOM 1387 C3 LIG 1 64.340 52.172 48.177 1.00 0.00 LIG
11723ATOM 1388 C4 LIG 1 64.668 50.988 47.473 1.00 0.00 LIG
11724ATOM 1389 C5 LIG 1 65.341 53.075 48.546 1.00 0.00 LIG
11725ATOM 1390 C6 LIG 1 66.019 50.726 47.160 1.00 0.00 LIG
11726ATOM 1391 C7 LIG 1 66.666 52.791 48.211 1.00 0.00 LIG
11727ATOM 1392 C8 LIG 1 67.020 51.628 47.527 1.00 0.00 LIG
11728ATOM 1393 C9 LIG 1 61.990 51.684 48.045 1.00 0.00 LIG
11729ATOM 1394 C10 LIG 1 60.672 52.322 48.020 1.00 0.00 LIG
11730ATOM 1395 C11 LIG 1 60.142 52.770 46.797 1.00 0.00 LIG
11731ATOM 1396 C12 LIG 1 60.033 52.681 49.219 1.00 0.00 LIG
11732ATOM 1397 C13 LIG 1 59.010 53.585 46.771 1.00 0.00 LIG
11733ATOM 1398 C14 LIG 1 58.892 53.490 49.199 1.00 0.00 LIG
11734ATOM 1399 C15 LIG 1 58.404 53.941 47.973 1.00 0.00 LIG
11735ATOM 1400 O1 LIG 1 63.020 52.519 48.507 1.00 0.00 LIG
11736ATOM 1401 O2 LIG 1 67.649 53.690 48.553 1.00 0.00 LIG
11737ATOM 1402 O3 LIG 1 66.418 49.589 46.485 1.00 0.00 LIG
11738ATOM 1403 O4 LIG 1 63.762 49.038 46.464 1.00 0.00 LIG
11739ATOM 1404 O5 LIG 1 57.315 54.778 47.941 1.00 0.00 LIG
11740ATOM 1405 H1 LIG 1 61.352 49.881 47.085 1.00 0.00 LIG
11741ATOM 1406 H2 LIG 1 65.091 53.989 49.074 1.00 0.00 LIG
11742ATOM 1407 H3 LIG 1 68.056 51.424 47.279 1.00 0.00 LIG
11743ATOM 1408 H4 LIG 1 68.472 53.316 48.192 1.00 0.00 LIG
11744ATOM 1409 H5 LIG 1 65.591 49.096 46.320 1.00 0.00 LIG
11745ATOM 1410 H6 LIG 1 60.624 52.514 45.859 1.00 0.00 LIG
11746ATOM 1411 H7 LIG 1 60.428 52.340 50.170 1.00 0.00 LIG
11747ATOM 1412 H8 LIG 1 58.623 53.946 45.824 1.00 0.00 LIG
11748ATOM 1413 H9 LIG 1 58.406 53.777 50.125 1.00 0.00 LIG
11749ATOM 1414 H10 LIG 1 57.249 55.060 47.011 1.00 0.00 LIG
11750TER
11751REMARK Energy: 20.0064
11752REMARK SimpleFitness: 20.0064
11753REMARK FullFitness: -305.20328
11754REMARK InterFull: -31.5128
11755REMARK IntraFull: 16.7169
11756REMARK solvFull: -390.317
11757REMARK surfFull: 99.9096
11758REMARK extraFull: 0.0
11759REMARK deltaGcompsolvpol: -390.317
11760REMARK deltaGcompsolvnonpol: 99.9096
11761REMARK deltaGprotsolvpol: -399.086
11762REMARK deltaGprotsolvnonpol: 100.807
11763REMARK deltaGligsolvpol: -10.8796
11764REMARK deltaGligsolvnonpol: 6.40644
11765REMARK deltaGvdw: -31.5128
11766REMARK deltaGelec: 0.0
11767REMARK deltaG: -6.459559
11768REMARK Cluster: 32
11769REMARK ClusterRank: 1
11770ATOM 1385 C1 LIG 1 63.554 50.058 47.076 1.00 0.00 LIG
11771ATOM 1386 C2 LIG 1 62.173 50.491 47.420 1.00 0.00 LIG
11772ATOM 1387 C3 LIG 1 64.344 52.164 48.152 1.00 0.00 LIG
11773ATOM 1388 C4 LIG 1 64.668 50.974 47.457 1.00 0.00 LIG
11774ATOM 1389 C5 LIG 1 65.348 53.067 48.515 1.00 0.00 LIG
11775ATOM 1390 C6 LIG 1 66.019 50.705 47.147 1.00 0.00 LIG
11776ATOM 1391 C7 LIG 1 66.671 52.776 48.182 1.00 0.00 LIG
11777ATOM 1392 C8 LIG 1 67.022 51.607 47.507 1.00 0.00 LIG
11778ATOM 1393 C9 LIG 1 61.993 51.679 48.031 1.00 0.00 LIG
11779ATOM 1394 C10 LIG 1 60.674 52.315 48.011 1.00 0.00 LIG
11780ATOM 1395 C11 LIG 1 60.138 52.762 46.790 1.00 0.00 LIG
11781ATOM 1396 C12 LIG 1 60.044 52.683 49.213 1.00 0.00 LIG
11782ATOM 1397 C13 LIG 1 59.011 53.584 46.768 1.00 0.00 LIG
11783ATOM 1398 C14 LIG 1 58.907 53.498 49.197 1.00 0.00 LIG
11784ATOM 1399 C15 LIG 1 58.414 53.947 47.973 1.00 0.00 LIG
11785ATOM 1400 O1 LIG 1 63.025 52.518 48.479 1.00 0.00 LIG
11786ATOM 1401 O2 LIG 1 67.657 53.674 48.522 1.00 0.00 LIG
11787ATOM 1402 O3 LIG 1 66.415 49.558 46.487 1.00 0.00 LIG
11788ATOM 1403 O4 LIG 1 63.757 49.022 46.459 1.00 0.00 LIG
11789ATOM 1404 O5 LIG 1 57.328 54.789 47.944 1.00 0.00 LIG
11790ATOM 1405 H1 LIG 1 61.350 49.869 47.089 1.00 0.00 LIG
11791ATOM 1406 H2 LIG 1 65.100 53.985 49.036 1.00 0.00 LIG
11792ATOM 1407 H3 LIG 1 68.058 51.397 47.261 1.00 0.00 LIG
11793ATOM 1408 H4 LIG 1 68.479 53.297 48.160 1.00 0.00 LIG
11794ATOM 1409 H5 LIG 1 65.587 49.063 46.331 1.00 0.00 LIG
11795ATOM 1410 H6 LIG 1 60.613 52.500 45.850 1.00 0.00 LIG
11796ATOM 1411 H7 LIG 1 60.444 52.343 50.163 1.00 0.00 LIG
11797ATOM 1412 H8 LIG 1 58.620 53.943 45.823 1.00 0.00 LIG
11798ATOM 1413 H9 LIG 1 58.429 53.791 50.125 1.00 0.00 LIG
11799ATOM 1414 H10 LIG 1 57.256 55.064 47.013 1.00 0.00 LIG
11800TER
11801REMARK Energy: 20.0614
11802REMARK SimpleFitness: 20.0614
11803REMARK FullFitness: -305.0989
11804REMARK InterFull: -31.7839
11805REMARK IntraFull: 16.8682
11806REMARK solvFull: -390.103
11807REMARK surfFull: 99.9198
11808REMARK extraFull: 0.0
11809REMARK deltaGcompsolvpol: -390.103
11810REMARK deltaGcompsolvnonpol: 99.9198
11811REMARK deltaGprotsolvpol: -399.086
11812REMARK deltaGprotsolvnonpol: 100.807
11813REMARK deltaGligsolvpol: -10.8697
11814REMARK deltaGligsolvnonpol: 6.41654
11815REMARK deltaGvdw: -31.7839
11816REMARK deltaGelec: 0.0
11817REMARK deltaG: -6.4727054
11818REMARK Cluster: 32
11819REMARK ClusterRank: 2
11820ATOM 1385 C1 LIG 1 63.649 50.122 47.217 1.00 0.00 LIG
11821ATOM 1386 C2 LIG 1 62.265 50.548 47.559 1.00 0.00 LIG
11822ATOM 1387 C3 LIG 1 64.417 52.292 48.177 1.00 0.00 LIG
11823ATOM 1388 C4 LIG 1 64.752 51.077 47.531 1.00 0.00 LIG
11824ATOM 1389 C5 LIG 1 65.413 53.219 48.497 1.00 0.00 LIG
11825ATOM 1390 C6 LIG 1 66.104 50.811 47.224 1.00 0.00 LIG
11826ATOM 1391 C7 LIG 1 66.739 52.928 48.172 1.00 0.00 LIG
11827ATOM 1392 C8 LIG 1 67.100 51.737 47.541 1.00 0.00 LIG
11828ATOM 1393 C9 LIG 1 62.074 51.764 48.108 1.00 0.00 LIG
11829ATOM 1394 C10 LIG 1 60.748 52.382 48.049 1.00 0.00 LIG
11830ATOM 1395 C11 LIG 1 60.048 52.680 49.230 1.00 0.00 LIG
11831ATOM 1396 C12 LIG 1 60.259 52.854 46.818 1.00 0.00 LIG
11832ATOM 1397 C13 LIG 1 58.883 53.454 49.184 1.00 0.00 LIG
11833ATOM 1398 C14 LIG 1 59.102 53.631 46.768 1.00 0.00 LIG
11834ATOM 1399 C15 LIG 1 58.433 53.928 47.952 1.00 0.00 LIG
11835ATOM 1400 O1 LIG 1 63.096 52.645 48.495 1.00 0.00 LIG
11836ATOM 1401 O2 LIG 1 67.718 53.846 48.472 1.00 0.00 LIG
11837ATOM 1402 O3 LIG 1 66.509 49.643 46.607 1.00 0.00 LIG
11838ATOM 1403 O4 LIG 1 63.861 49.057 46.655 1.00 0.00 LIG
11839ATOM 1404 O5 LIG 1 57.319 54.732 47.896 1.00 0.00 LIG
11840ATOM 1405 H1 LIG 1 61.449 49.895 47.273 1.00 0.00 LIG
11841ATOM 1406 H2 LIG 1 65.158 54.157 48.979 1.00 0.00 LIG
11842ATOM 1407 H3 LIG 1 68.136 51.529 47.299 1.00 0.00 LIG
11843ATOM 1408 H4 LIG 1 68.541 53.465 48.121 1.00 0.00 LIG
11844ATOM 1409 H5 LIG 1 65.685 49.133 46.480 1.00 0.00 LIG
11845ATOM 1410 H6 LIG 1 60.411 52.318 50.186 1.00 0.00 LIG
11846ATOM 1411 H7 LIG 1 60.792 52.644 45.896 1.00 0.00 LIG
11847ATOM 1412 H8 LIG 1 58.349 53.696 50.097 1.00 0.00 LIG
11848ATOM 1413 H9 LIG 1 58.744 54.008 45.817 1.00 0.00 LIG
11849ATOM 1414 H10 LIG 1 57.281 55.032 46.970 1.00 0.00 LIG
11850TER
11851REMARK Energy: 20.4055
11852REMARK SimpleFitness: 20.4055
11853REMARK FullFitness: -304.4698
11854REMARK InterFull: -25.99
11855REMARK IntraFull: 15.1442
11856REMARK solvFull: -393.855
11857REMARK surfFull: 100.231
11858REMARK extraFull: 0.0
11859REMARK deltaGcompsolvpol: -393.855
11860REMARK deltaGcompsolvnonpol: 100.231
11861REMARK deltaGprotsolvpol: -399.086
11862REMARK deltaGprotsolvnonpol: 100.807
11863REMARK deltaGligsolvpol: -10.8228
11864REMARK deltaGligsolvnonpol: 6.28304
11865REMARK deltaGvdw: -25.99
11866REMARK deltaGelec: 0.0
11867REMARK deltaG: -6.115027
11868REMARK Cluster: 32
11869REMARK ClusterRank: 3
11870ATOM 1385 C1 LIG 1 63.830 50.275 47.285 1.00 0.00 LIG
11871ATOM 1386 C2 LIG 1 62.550 50.892 47.732 1.00 0.00 LIG
11872ATOM 1387 C3 LIG 1 64.960 52.342 48.095 1.00 0.00 LIG
11873ATOM 1388 C4 LIG 1 65.078 51.066 47.498 1.00 0.00 LIG
11874ATOM 1389 C5 LIG 1 66.096 53.104 48.375 1.00 0.00 LIG
11875ATOM 1390 C6 LIG 1 66.365 50.568 47.198 1.00 0.00 LIG
11876ATOM 1391 C7 LIG 1 67.352 52.582 48.073 1.00 0.00 LIG
11877ATOM 1392 C8 LIG 1 67.505 51.324 47.488 1.00 0.00 LIG
11878ATOM 1393 C9 LIG 1 62.566 52.133 48.261 1.00 0.00 LIG
11879ATOM 1394 C10 LIG 1 61.317 52.804 48.672 1.00 0.00 LIG
11880ATOM 1395 C11 LIG 1 60.352 52.130 49.449 1.00 0.00 LIG
11881ATOM 1396 C12 LIG 1 61.154 54.185 48.443 1.00 0.00 LIG
11882ATOM 1397 C13 LIG 1 59.275 52.825 50.007 1.00 0.00 LIG
11883ATOM 1398 C14 LIG 1 60.087 54.886 49.004 1.00 0.00 LIG
11884ATOM 1399 C15 LIG 1 59.169 54.198 49.793 1.00 0.00 LIG
11885ATOM 1400 O1 LIG 1 63.726 52.903 48.451 1.00 0.00 LIG
11886ATOM 1401 O2 LIG 1 68.469 53.329 48.371 1.00 0.00 LIG
11887ATOM 1402 O3 LIG 1 66.563 49.325 46.630 1.00 0.00 LIG
11888ATOM 1403 O4 LIG 1 63.851 49.169 46.763 1.00 0.00 LIG
11889ATOM 1404 O5 LIG 1 58.160 54.899 50.405 1.00 0.00 LIG
11890ATOM 1405 H1 LIG 1 61.641 50.319 47.594 1.00 0.00 LIG
11891ATOM 1406 H2 LIG 1 66.001 54.085 48.826 1.00 0.00 LIG
11892ATOM 1407 H3 LIG 1 68.491 50.932 47.263 1.00 0.00 LIG
11893ATOM 1408 H4 LIG 1 69.223 52.796 48.066 1.00 0.00 LIG
11894ATOM 1409 H5 LIG 1 65.666 48.951 46.531 1.00 0.00 LIG
11895ATOM 1410 H6 LIG 1 60.451 51.068 49.651 1.00 0.00 LIG
11896ATOM 1411 H7 LIG 1 61.871 54.728 47.836 1.00 0.00 LIG
11897ATOM 1412 H8 LIG 1 58.554 52.307 50.628 1.00 0.00 LIG
11898ATOM 1413 H9 LIG 1 59.989 55.952 48.834 1.00 0.00 LIG
11899ATOM 1414 H10 LIG 1 58.273 55.818 50.107 1.00 0.00 LIG
11900TER
11901REMARK Energy: 20.7748
11902REMARK SimpleFitness: 20.7748
11903REMARK FullFitness: -303.2855
11904REMARK InterFull: -25.0107
11905REMARK IntraFull: 15.0722
11906REMARK solvFull: -393.602
11907REMARK surfFull: 100.255
11908REMARK extraFull: 0.0
11909REMARK deltaGcompsolvpol: -393.602
11910REMARK deltaGcompsolvnonpol: 100.255
11911REMARK deltaGprotsolvpol: -399.086
11912REMARK deltaGprotsolvnonpol: 100.807
11913REMARK deltaGligsolvpol: -10.9519
11914REMARK deltaGligsolvnonpol: 6.25075
11915REMARK deltaGvdw: -25.0107
11916REMARK deltaGelec: 0.0
11917REMARK deltaG: -5.9936748
11918REMARK Cluster: 32
11919REMARK ClusterRank: 4
11920ATOM 1385 C1 LIG 1 63.667 50.329 47.223 1.00 0.00 LIG
11921ATOM 1386 C2 LIG 1 62.433 50.987 47.734 1.00 0.00 LIG
11922ATOM 1387 C3 LIG 1 64.927 52.271 48.142 1.00 0.00 LIG
11923ATOM 1388 C4 LIG 1 64.961 51.033 47.460 1.00 0.00 LIG
11924ATOM 1389 C5 LIG 1 66.108 52.959 48.423 1.00 0.00 LIG
11925ATOM 1390 C6 LIG 1 66.210 50.497 47.078 1.00 0.00 LIG
11926ATOM 1391 C7 LIG 1 67.326 52.401 48.039 1.00 0.00 LIG
11927ATOM 1392 C8 LIG 1 67.396 51.178 47.369 1.00 0.00 LIG
11928ATOM 1393 C9 LIG 1 62.526 52.183 48.354 1.00 0.00 LIG
11929ATOM 1394 C10 LIG 1 61.320 52.906 48.811 1.00 0.00 LIG
11930ATOM 1395 C11 LIG 1 61.285 54.316 48.778 1.00 0.00 LIG
11931ATOM 1396 C12 LIG 1 60.237 52.225 49.406 1.00 0.00 LIG
11932ATOM 1397 C13 LIG 1 60.227 55.026 49.345 1.00 0.00 LIG
11933ATOM 1398 C14 LIG 1 59.168 52.928 49.968 1.00 0.00 LIG
11934ATOM 1399 C15 LIG 1 59.187 54.321 49.942 1.00 0.00 LIG
11935ATOM 1400 O1 LIG 1 63.736 52.864 48.582 1.00 0.00 LIG
11936ATOM 1401 O2 LIG 1 68.487 53.075 48.340 1.00 0.00 LIG
11937ATOM 1402 O3 LIG 1 66.326 49.286 46.423 1.00 0.00 LIG
11938ATOM 1403 O4 LIG 1 63.614 49.270 46.614 1.00 0.00 LIG
11939ATOM 1404 O5 LIG 1 58.176 55.022 50.551 1.00 0.00 LIG
11940ATOM 1405 H1 LIG 1 61.491 50.481 47.562 1.00 0.00 LIG
11941ATOM 1406 H2 LIG 1 66.078 53.910 48.941 1.00 0.00 LIG
11942ATOM 1407 H3 LIG 1 68.353 50.756 47.081 1.00 0.00 LIG
11943ATOM 1408 H4 LIG 1 69.205 52.527 47.977 1.00 0.00 LIG
11944ATOM 1409 H5 LIG 1 65.407 48.966 46.330 1.00 0.00 LIG
11945ATOM 1410 H6 LIG 1 62.093 54.874 48.316 1.00 0.00 LIG
11946ATOM 1411 H7 LIG 1 60.230 51.141 49.458 1.00 0.00 LIG
11947ATOM 1412 H8 LIG 1 60.220 56.110 49.326 1.00 0.00 LIG
11948ATOM 1413 H9 LIG 1 58.354 52.391 50.441 1.00 0.00 LIG
11949ATOM 1414 H10 LIG 1 57.551 54.346 50.863 1.00 0.00 LIG
11950TER
11951REMARK Energy: 21.3314
11952REMARK SimpleFitness: 21.3314
11953REMARK FullFitness: -303.0319
11954REMARK InterFull: -24.0902
11955REMARK IntraFull: 14.9593
11956REMARK solvFull: -394.171
11957REMARK surfFull: 100.27
11958REMARK extraFull: 0.0
11959REMARK deltaGcompsolvpol: -394.171
11960REMARK deltaGcompsolvnonpol: 100.27
11961REMARK deltaGprotsolvpol: -399.086
11962REMARK deltaGprotsolvnonpol: 100.807
11963REMARK deltaGligsolvpol: -10.937
11964REMARK deltaGligsolvnonpol: 6.28192
11965REMARK deltaGvdw: -24.0902
11966REMARK deltaGelec: 0.0
11967REMARK deltaG: -5.94386
11968REMARK Cluster: 32
11969REMARK ClusterRank: 5
11970ATOM 1385 C1 LIG 1 63.682 49.995 46.943 1.00 0.00 LIG
11971ATOM 1386 C2 LIG 1 62.478 50.673 47.500 1.00 0.00 LIG
11972ATOM 1387 C3 LIG 1 65.024 51.844 47.935 1.00 0.00 LIG
11973ATOM 1388 C4 LIG 1 65.006 50.630 47.211 1.00 0.00 LIG
11974ATOM 1389 C5 LIG 1 66.235 52.461 48.255 1.00 0.00 LIG
11975ATOM 1390 C6 LIG 1 66.231 50.046 46.821 1.00 0.00 LIG
11976ATOM 1391 C7 LIG 1 67.429 51.857 47.862 1.00 0.00 LIG
11977ATOM 1392 C8 LIG 1 67.445 50.658 47.147 1.00 0.00 LIG
11978ATOM 1393 C9 LIG 1 62.625 51.843 48.158 1.00 0.00 LIG
11979ATOM 1394 C10 LIG 1 61.450 52.595 48.635 1.00 0.00 LIG
11980ATOM 1395 C11 LIG 1 61.386 53.992 48.461 1.00 0.00 LIG
11981ATOM 1396 C12 LIG 1 60.415 51.956 49.348 1.00 0.00 LIG
11982ATOM 1397 C13 LIG 1 60.326 54.734 48.984 1.00 0.00 LIG
11983ATOM 1398 C14 LIG 1 59.350 52.692 49.874 1.00 0.00 LIG
11984ATOM 1399 C15 LIG 1 59.323 54.074 49.690 1.00 0.00 LIG
11985ATOM 1400 O1 LIG 1 63.857 52.478 48.387 1.00 0.00 LIG
11986ATOM 1401 O2 LIG 1 68.620 52.461 48.195 1.00 0.00 LIG
11987ATOM 1402 O3 LIG 1 66.296 48.858 46.118 1.00 0.00 LIG
11988ATOM 1403 O4 LIG 1 63.585 48.969 46.287 1.00 0.00 LIG
11989ATOM 1404 O5 LIG 1 58.296 54.808 50.233 1.00 0.00 LIG
11990ATOM 1405 H1 LIG 1 61.515 50.205 47.337 1.00 0.00 LIG
11991ATOM 1406 H2 LIG 1 66.249 53.390 48.812 1.00 0.00 LIG
11992ATOM 1407 H3 LIG 1 68.384 50.204 46.851 1.00 0.00 LIG
11993ATOM 1408 H4 LIG 1 69.310 51.891 47.814 1.00 0.00 LIG
11994ATOM 1409 H5 LIG 1 65.364 48.589 46.001 1.00 0.00 LIG
11995ATOM 1410 H6 LIG 1 62.164 54.509 47.909 1.00 0.00 LIG
11996ATOM 1411 H7 LIG 1 60.442 50.884 49.511 1.00 0.00 LIG
11997ATOM 1412 H8 LIG 1 60.289 55.809 48.844 1.00 0.00 LIG
11998ATOM 1413 H9 LIG 1 58.565 52.191 50.429 1.00 0.00 LIG
11999ATOM 1414 H10 LIG 1 57.712 54.157 50.658 1.00 0.00 LIG
12000TER
12001REMARK Energy: 21.6015
12002REMARK SimpleFitness: 21.6015
12003REMARK FullFitness: -301.0105
12004REMARK InterFull: -25.0262
12005REMARK IntraFull: 16.3787
12006REMARK solvFull: -392.458
12007REMARK surfFull: 100.095
12008REMARK extraFull: 0.0
12009REMARK deltaGcompsolvpol: -392.458
12010REMARK deltaGcompsolvnonpol: 100.095
12011REMARK deltaGprotsolvpol: -399.086
12012REMARK deltaGprotsolvnonpol: 100.807
12013REMARK deltaGligsolvpol: -10.929
12014REMARK deltaGligsolvnonpol: 6.2823
12015REMARK deltaGvdw: -25.0262
12016REMARK deltaGelec: 0.0
12017REMARK deltaG: -5.944651
12018REMARK Cluster: 32
12019REMARK ClusterRank: 6
12020ATOM 1385 C1 LIG 1 63.599 50.343 47.421 1.00 0.00 LIG
12021ATOM 1386 C2 LIG 1 62.284 50.810 47.937 1.00 0.00 LIG
12022ATOM 1387 C3 LIG 1 64.574 52.411 48.408 1.00 0.00 LIG
12023ATOM 1388 C4 LIG 1 64.777 51.225 47.665 1.00 0.00 LIG
12024ATOM 1389 C5 LIG 1 65.641 53.272 48.674 1.00 0.00 LIG
12025ATOM 1390 C6 LIG 1 66.076 50.915 47.210 1.00 0.00 LIG
12026ATOM 1391 C7 LIG 1 66.912 52.941 48.204 1.00 0.00 LIG
12027ATOM 1392 C8 LIG 1 67.146 51.772 47.478 1.00 0.00 LIG
12028ATOM 1393 C9 LIG 1 62.200 52.020 48.532 1.00 0.00 LIG
12029ATOM 1394 C10 LIG 1 60.904 52.732 48.600 1.00 0.00 LIG
12030ATOM 1395 C11 LIG 1 60.848 54.109 48.301 1.00 0.00 LIG
12031ATOM 1396 C12 LIG 1 59.689 52.049 48.827 1.00 0.00 LIG
12032ATOM 1397 C13 LIG 1 59.628 54.771 48.175 1.00 0.00 LIG
12033ATOM 1398 C14 LIG 1 58.461 52.704 48.695 1.00 0.00 LIG
12034ATOM 1399 C15 LIG 1 58.450 54.056 48.354 1.00 0.00 LIG
12035ATOM 1400 O1 LIG 1 63.316 52.799 48.889 1.00 0.00 LIG
12036ATOM 1401 O2 LIG 1 67.960 53.793 48.460 1.00 0.00 LIG
12037ATOM 1402 O3 LIG 1 66.356 49.768 46.493 1.00 0.00 LIG
12038ATOM 1403 O4 LIG 1 63.695 49.304 46.783 1.00 0.00 LIG
12039ATOM 1404 O5 LIG 1 57.252 54.701 48.162 1.00 0.00 LIG
12040ATOM 1405 H1 LIG 1 61.416 50.217 47.678 1.00 0.00 LIG
12041ATOM 1406 H2 LIG 1 65.479 54.188 49.230 1.00 0.00 LIG
12042ATOM 1407 H3 LIG 1 68.142 51.530 47.123 1.00 0.00 LIG
12043ATOM 1408 H4 LIG 1 68.729 53.394 48.017 1.00 0.00 LIG
12044ATOM 1409 H5 LIG 1 65.498 49.305 46.423 1.00 0.00 LIG
12045ATOM 1410 H6 LIG 1 61.756 54.674 48.120 1.00 0.00 LIG
12046ATOM 1411 H7 LIG 1 59.693 50.993 49.079 1.00 0.00 LIG
12047ATOM 1412 H8 LIG 1 59.601 55.821 47.911 1.00 0.00 LIG
12048ATOM 1413 H9 LIG 1 57.536 52.158 48.841 1.00 0.00 LIG
12049ATOM 1414 H10 LIG 1 56.576 54.018 48.303 1.00 0.00 LIG
12050TER
12051REMARK Energy: 21.6016
12052REMARK SimpleFitness: 21.6016
12053REMARK FullFitness: -300.9879
12054REMARK InterFull: -24.8587
12055REMARK IntraFull: 16.3018
12056REMARK solvFull: -392.52
12057REMARK surfFull: 100.089
12058REMARK extraFull: 0.0
12059REMARK deltaGcompsolvpol: -392.52
12060REMARK deltaGcompsolvnonpol: 100.089
12061REMARK deltaGprotsolvpol: -399.086
12062REMARK deltaGprotsolvnonpol: 100.807
12063REMARK deltaGligsolvpol: -10.9261
12064REMARK deltaGligsolvnonpol: 6.28349
12065REMARK deltaGvdw: -24.8587
12066REMARK deltaGelec: 0.0
12067REMARK deltaG: -5.933457
12068REMARK Cluster: 32
12069REMARK ClusterRank: 7
12070ATOM 1385 C1 LIG 1 63.585 50.342 47.415 1.00 0.00 LIG
12071ATOM 1386 C2 LIG 1 62.268 50.830 47.909 1.00 0.00 LIG
12072ATOM 1387 C3 LIG 1 64.571 52.404 48.404 1.00 0.00 LIG
12073ATOM 1388 C4 LIG 1 64.768 51.215 47.664 1.00 0.00 LIG
12074ATOM 1389 C5 LIG 1 65.643 53.259 48.671 1.00 0.00 LIG
12075ATOM 1390 C6 LIG 1 66.067 50.896 47.211 1.00 0.00 LIG
12076ATOM 1391 C7 LIG 1 66.912 52.918 48.203 1.00 0.00 LIG
12077ATOM 1392 C8 LIG 1 67.141 51.748 47.478 1.00 0.00 LIG
12078ATOM 1393 C9 LIG 1 62.194 52.035 48.515 1.00 0.00 LIG
12079ATOM 1394 C10 LIG 1 60.905 52.755 48.594 1.00 0.00 LIG
12080ATOM 1395 C11 LIG 1 60.857 54.132 48.291 1.00 0.00 LIG
12081ATOM 1396 C12 LIG 1 59.689 52.081 48.837 1.00 0.00 LIG
12082ATOM 1397 C13 LIG 1 59.640 54.801 48.174 1.00 0.00 LIG
12083ATOM 1398 C14 LIG 1 58.464 52.745 48.715 1.00 0.00 LIG
12084ATOM 1399 C15 LIG 1 58.459 54.095 48.367 1.00 0.00 LIG
12085ATOM 1400 O1 LIG 1 63.315 52.800 48.884 1.00 0.00 LIG
12086ATOM 1401 O2 LIG 1 67.967 53.763 48.461 1.00 0.00 LIG
12087ATOM 1402 O3 LIG 1 66.341 49.746 46.497 1.00 0.00 LIG
12088ATOM 1403 O4 LIG 1 63.678 49.297 46.787 1.00 0.00 LIG
12089ATOM 1404 O5 LIG 1 57.264 54.746 48.182 1.00 0.00 LIG
12090ATOM 1405 H1 LIG 1 61.395 50.250 47.636 1.00 0.00 LIG
12091ATOM 1406 H2 LIG 1 65.486 54.176 49.227 1.00 0.00 LIG
12092ATOM 1407 H3 LIG 1 68.136 51.500 47.125 1.00 0.00 LIG
12093ATOM 1408 H4 LIG 1 68.735 53.355 48.024 1.00 0.00 LIG
12094ATOM 1409 H5 LIG 1 65.482 49.285 46.431 1.00 0.00 LIG
12095ATOM 1410 H6 LIG 1 61.768 54.689 48.100 1.00 0.00 LIG
12096ATOM 1411 H7 LIG 1 59.688 51.027 49.095 1.00 0.00 LIG
12097ATOM 1412 H8 LIG 1 59.619 55.851 47.906 1.00 0.00 LIG
12098ATOM 1413 H9 LIG 1 57.536 52.207 48.875 1.00 0.00 LIG
12099ATOM 1414 H10 LIG 1 56.584 54.067 48.327 1.00 0.00 LIG
12100TER
12101REMARK Energy: 21.131
12102REMARK SimpleFitness: 21.131
12103REMARK FullFitness: -304.81918
12104REMARK InterFull: -19.129
12105REMARK IntraFull: 15.0257
12106REMARK solvFull: -400.214
12107REMARK surfFull: 99.4981
12108REMARK extraFull: 0.0
12109REMARK deltaGcompsolvpol: -400.214
12110REMARK deltaGcompsolvnonpol: 99.4981
12111REMARK deltaGprotsolvpol: -399.086
12112REMARK deltaGprotsolvnonpol: 100.807
12113REMARK deltaGligsolvpol: -10.9006
12114REMARK deltaGligsolvnonpol: 6.30699
12115REMARK deltaGvdw: -19.129
12116REMARK deltaGelec: 0.0
12117REMARK deltaG: -5.921983
12118REMARK Cluster: 33
12119REMARK ClusterRank: 0
12120ATOM 1385 C1 LIG 1 60.838 52.454 44.279 1.00 0.00 LIG
12121ATOM 1386 C2 LIG 1 60.699 53.386 45.430 1.00 0.00 LIG
12122ATOM 1387 C3 LIG 1 59.768 50.723 45.722 1.00 0.00 LIG
12123ATOM 1388 C4 LIG 1 60.351 51.056 44.475 1.00 0.00 LIG
12124ATOM 1389 C5 LIG 1 59.259 49.441 45.943 1.00 0.00 LIG
12125ATOM 1390 C6 LIG 1 60.421 50.071 43.466 1.00 0.00 LIG
12126ATOM 1391 C7 LIG 1 59.343 48.491 44.925 1.00 0.00 LIG
12127ATOM 1392 C8 LIG 1 59.919 48.787 43.689 1.00 0.00 LIG
12128ATOM 1393 C9 LIG 1 60.148 52.940 46.577 1.00 0.00 LIG
12129ATOM 1394 C10 LIG 1 60.002 53.840 47.729 1.00 0.00 LIG
12130ATOM 1395 C11 LIG 1 58.750 53.995 48.352 1.00 0.00 LIG
12131ATOM 1396 C12 LIG 1 61.105 54.562 48.225 1.00 0.00 LIG
12132ATOM 1397 C13 LIG 1 58.596 54.875 49.425 1.00 0.00 LIG
12133ATOM 1398 C14 LIG 1 60.956 55.437 49.304 1.00 0.00 LIG
12134ATOM 1399 C15 LIG 1 59.698 55.596 49.877 1.00 0.00 LIG
12135ATOM 1400 O1 LIG 1 59.644 51.644 46.775 1.00 0.00 LIG
12136ATOM 1401 O2 LIG 1 58.834 47.232 45.146 1.00 0.00 LIG
12137ATOM 1402 O3 LIG 1 60.978 50.318 42.226 1.00 0.00 LIG
12138ATOM 1403 O4 LIG 1 61.342 52.823 43.228 1.00 0.00 LIG
12139ATOM 1404 O5 LIG 1 59.534 56.503 50.897 1.00 0.00 LIG
12140ATOM 1405 H1 LIG 1 61.055 54.402 45.304 1.00 0.00 LIG
12141ATOM 1406 H2 LIG 1 58.790 49.192 46.887 1.00 0.00 LIG
12142ATOM 1407 H3 LIG 1 59.976 48.035 42.909 1.00 0.00 LIG
12143ATOM 1408 H4 LIG 1 58.987 46.745 44.318 1.00 0.00 LIG
12144ATOM 1409 H5 LIG 1 61.257 51.254 42.259 1.00 0.00 LIG
12145ATOM 1410 H6 LIG 1 57.887 53.446 47.992 1.00 0.00 LIG
12146ATOM 1411 H7 LIG 1 62.085 54.446 47.775 1.00 0.00 LIG
12147ATOM 1412 H8 LIG 1 57.627 55.006 49.891 1.00 0.00 LIG
12148ATOM 1413 H9 LIG 1 61.811 55.982 49.685 1.00 0.00 LIG
12149ATOM 1414 H10 LIG 1 60.404 56.923 51.011 1.00 0.00 LIG
12150TER
12151REMARK Energy: 21.6673
12152REMARK SimpleFitness: 21.6673
12153REMARK FullFitness: -304.0762
12154REMARK InterFull: -23.4804
12155REMARK IntraFull: 16.2093
12156REMARK solvFull: -396.182
12157REMARK surfFull: 99.3769
12158REMARK extraFull: 0.0
12159REMARK deltaGcompsolvpol: -396.182
12160REMARK deltaGcompsolvnonpol: 99.3769
12161REMARK deltaGprotsolvpol: -399.086
12162REMARK deltaGprotsolvnonpol: 100.807
12163REMARK deltaGligsolvpol: -10.8707
12164REMARK deltaGligsolvnonpol: 6.39901
12165REMARK deltaGvdw: -23.4804
12166REMARK deltaGelec: 0.0
12167REMARK deltaG: -6.1088686
12168REMARK Cluster: 33
12169REMARK ClusterRank: 1
12170ATOM 1385 C1 LIG 1 60.150 52.329 43.504 1.00 0.00 LIG
12171ATOM 1386 C2 LIG 1 60.187 53.182 44.722 1.00 0.00 LIG
12172ATOM 1387 C3 LIG 1 59.817 50.385 45.034 1.00 0.00 LIG
12173ATOM 1388 C4 LIG 1 59.930 50.865 43.706 1.00 0.00 LIG
12174ATOM 1389 C5 LIG 1 59.556 49.033 45.277 1.00 0.00 LIG
12175ATOM 1390 C6 LIG 1 59.778 49.958 42.634 1.00 0.00 LIG
12176ATOM 1391 C7 LIG 1 59.407 48.165 44.197 1.00 0.00 LIG
12177ATOM 1392 C8 LIG 1 59.515 48.608 42.877 1.00 0.00 LIG
12178ATOM 1393 C9 LIG 1 60.029 52.603 45.928 1.00 0.00 LIG
12179ATOM 1394 C10 LIG 1 59.810 53.433 47.111 1.00 0.00 LIG
12180ATOM 1395 C11 LIG 1 60.830 53.596 48.061 1.00 0.00 LIG
12181ATOM 1396 C12 LIG 1 58.555 54.024 47.331 1.00 0.00 LIG
12182ATOM 1397 C13 LIG 1 60.600 54.348 49.217 1.00 0.00 LIG
12183ATOM 1398 C14 LIG 1 58.316 54.760 48.492 1.00 0.00 LIG
12184ATOM 1399 C15 LIG 1 59.343 54.917 49.422 1.00 0.00 LIG
12185ATOM 1400 O1 LIG 1 59.898 51.226 46.156 1.00 0.00 LIG
12186ATOM 1401 O2 LIG 1 59.129 46.839 44.441 1.00 0.00 LIG
12187ATOM 1402 O3 LIG 1 59.860 50.353 41.313 1.00 0.00 LIG
12188ATOM 1403 O4 LIG 1 60.275 52.817 42.390 1.00 0.00 LIG
12189ATOM 1404 O5 LIG 1 59.114 55.647 50.566 1.00 0.00 LIG
12190ATOM 1405 H1 LIG 1 60.282 54.253 44.589 1.00 0.00 LIG
12191ATOM 1406 H2 LIG 1 59.452 48.667 46.292 1.00 0.00 LIG
12192ATOM 1407 H3 LIG 1 59.390 47.917 42.050 1.00 0.00 LIG
12193ATOM 1408 H4 LIG 1 59.061 46.425 43.563 1.00 0.00 LIG
12194ATOM 1409 H5 LIG 1 60.019 51.316 41.349 1.00 0.00 LIG
12195ATOM 1410 H6 LIG 1 61.804 53.145 47.905 1.00 0.00 LIG
12196ATOM 1411 H7 LIG 1 57.763 53.920 46.597 1.00 0.00 LIG
12197ATOM 1412 H8 LIG 1 61.392 54.482 49.944 1.00 0.00 LIG
12198ATOM 1413 H9 LIG 1 57.340 55.202 48.652 1.00 0.00 LIG
12199ATOM 1414 H10 LIG 1 58.197 55.960 50.486 1.00 0.00 LIG
12200TER
12201REMARK Energy: 21.656
12202REMARK SimpleFitness: 21.656
12203REMARK FullFitness: -303.966
12204REMARK InterFull: -23.3962
12205REMARK IntraFull: 16.2277
12206REMARK solvFull: -396.172
12207REMARK surfFull: 99.3745
12208REMARK extraFull: 0.0
12209REMARK deltaGcompsolvpol: -396.172
12210REMARK deltaGcompsolvnonpol: 99.3745
12211REMARK deltaGprotsolvpol: -399.086
12212REMARK deltaGprotsolvnonpol: 100.807
12213REMARK deltaGligsolvpol: -10.8625
12214REMARK deltaGligsolvnonpol: 6.40157
12215REMARK deltaGvdw: -23.3962
12216REMARK deltaGelec: 0.0
12217REMARK deltaG: -6.101262
12218REMARK Cluster: 33
12219REMARK ClusterRank: 2
12220ATOM 1385 C1 LIG 1 60.176 52.365 43.532 1.00 0.00 LIG
12221ATOM 1386 C2 LIG 1 60.224 53.217 44.750 1.00 0.00 LIG
12222ATOM 1387 C3 LIG 1 59.819 50.425 45.062 1.00 0.00 LIG
12223ATOM 1388 C4 LIG 1 59.943 50.903 43.734 1.00 0.00 LIG
12224ATOM 1389 C5 LIG 1 59.550 49.075 45.304 1.00 0.00 LIG
12225ATOM 1390 C6 LIG 1 59.795 49.996 42.662 1.00 0.00 LIG
12226ATOM 1391 C7 LIG 1 59.405 48.206 44.224 1.00 0.00 LIG
12227ATOM 1392 C8 LIG 1 59.525 48.647 42.905 1.00 0.00 LIG
12228ATOM 1393 C9 LIG 1 60.054 52.641 45.956 1.00 0.00 LIG
12229ATOM 1394 C10 LIG 1 59.840 53.475 47.136 1.00 0.00 LIG
12230ATOM 1395 C11 LIG 1 60.884 53.700 48.047 1.00 0.00 LIG
12231ATOM 1396 C12 LIG 1 58.570 54.018 47.389 1.00 0.00 LIG
12232ATOM 1397 C13 LIG 1 60.662 54.460 49.199 1.00 0.00 LIG
12233ATOM 1398 C14 LIG 1 58.339 54.765 48.544 1.00 0.00 LIG
12234ATOM 1399 C15 LIG 1 59.390 54.981 49.437 1.00 0.00 LIG
12235ATOM 1400 O1 LIG 1 59.896 51.266 46.183 1.00 0.00 LIG
12236ATOM 1401 O2 LIG 1 59.120 46.882 44.468 1.00 0.00 LIG
12237ATOM 1402 O3 LIG 1 59.889 50.389 41.341 1.00 0.00 LIG
12238ATOM 1403 O4 LIG 1 60.305 52.853 42.419 1.00 0.00 LIG
12239ATOM 1404 O5 LIG 1 59.169 55.722 50.575 1.00 0.00 LIG
12240ATOM 1405 H1 LIG 1 60.337 54.286 44.619 1.00 0.00 LIG
12241ATOM 1406 H2 LIG 1 59.437 48.709 46.318 1.00 0.00 LIG
12242ATOM 1407 H3 LIG 1 59.405 47.956 42.078 1.00 0.00 LIG
12243ATOM 1408 H4 LIG 1 59.059 46.465 43.592 1.00 0.00 LIG
12244ATOM 1409 H5 LIG 1 60.052 51.351 41.377 1.00 0.00 LIG
12245ATOM 1410 H6 LIG 1 61.870 53.286 47.864 1.00 0.00 LIG
12246ATOM 1411 H7 LIG 1 57.759 53.867 46.685 1.00 0.00 LIG
12247ATOM 1412 H8 LIG 1 61.470 54.639 49.898 1.00 0.00 LIG
12248ATOM 1413 H9 LIG 1 57.352 55.169 48.730 1.00 0.00 LIG
12249ATOM 1414 H10 LIG 1 58.238 55.997 50.520 1.00 0.00 LIG
12250TER
12251REMARK Energy: 24.7854
12252REMARK SimpleFitness: 24.7854
12253REMARK FullFitness: -304.74808
12254REMARK InterFull: -18.0765
12255REMARK IntraFull: 15.3574
12256REMARK solvFull: -402.288
12257REMARK surfFull: 100.259
12258REMARK extraFull: 0.0
12259REMARK deltaGcompsolvpol: -402.288
12260REMARK deltaGcompsolvnonpol: 100.259
12261REMARK deltaGprotsolvpol: -399.086
12262REMARK deltaGprotsolvnonpol: 100.807
12263REMARK deltaGligsolvpol: -10.7981
12264REMARK deltaGligsolvnonpol: 6.21421
12265REMARK deltaGvdw: -18.0765
12266REMARK deltaGelec: 0.0
12267REMARK deltaG: -5.8748603
12268REMARK Cluster: 34
12269REMARK ClusterRank: 0
12270ATOM 1385 C1 LIG 1 45.699 59.664 59.261 1.00 0.00 LIG
12271ATOM 1386 C2 LIG 1 46.280 61.031 59.322 1.00 0.00 LIG
12272ATOM 1387 C3 LIG 1 43.746 60.579 60.499 1.00 0.00 LIG
12273ATOM 1388 C4 LIG 1 44.383 59.455 59.927 1.00 0.00 LIG
12274ATOM 1389 C5 LIG 1 42.476 60.456 61.070 1.00 0.00 LIG
12275ATOM 1390 C6 LIG 1 43.733 58.202 59.960 1.00 0.00 LIG
12276ATOM 1391 C7 LIG 1 41.857 59.206 61.085 1.00 0.00 LIG
12277ATOM 1392 C8 LIG 1 42.470 58.075 60.542 1.00 0.00 LIG
12278ATOM 1393 C9 LIG 1 45.643 61.998 60.016 1.00 0.00 LIG
12279ATOM 1394 C10 LIG 1 46.324 63.278 60.347 1.00 0.00 LIG
12280ATOM 1395 C11 LIG 1 47.398 63.783 59.578 1.00 0.00 LIG
12281ATOM 1396 C12 LIG 1 45.927 64.020 61.480 1.00 0.00 LIG
12282ATOM 1397 C13 LIG 1 48.064 64.956 59.942 1.00 0.00 LIG
12283ATOM 1398 C14 LIG 1 46.586 65.192 61.853 1.00 0.00 LIG
12284ATOM 1399 C15 LIG 1 47.651 65.643 61.080 1.00 0.00 LIG
12285ATOM 1400 O1 LIG 1 44.350 61.846 60.555 1.00 0.00 LIG
12286ATOM 1401 O2 LIG 1 40.615 59.085 61.664 1.00 0.00 LIG
12287ATOM 1402 O3 LIG 1 44.304 57.054 59.444 1.00 0.00 LIG
12288ATOM 1403 O4 LIG 1 46.299 58.752 58.714 1.00 0.00 LIG
12289ATOM 1404 O5 LIG 1 48.310 66.791 61.454 1.00 0.00 LIG
12290ATOM 1405 H1 LIG 1 47.267 61.159 58.898 1.00 0.00 LIG
12291ATOM 1406 H2 LIG 1 41.985 61.315 61.514 1.00 0.00 LIG
12292ATOM 1407 H3 LIG 1 41.975 57.110 60.570 1.00 0.00 LIG
12293ATOM 1408 H4 LIG 1 40.385 58.143 61.584 1.00 0.00 LIG
12294ATOM 1409 H5 LIG 1 45.159 57.345 59.070 1.00 0.00 LIG
12295ATOM 1410 H6 LIG 1 47.731 63.265 58.685 1.00 0.00 LIG
12296ATOM 1411 H7 LIG 1 45.110 63.676 62.104 1.00 0.00 LIG
12297ATOM 1412 H8 LIG 1 48.893 65.323 59.348 1.00 0.00 LIG
12298ATOM 1413 H9 LIG 1 46.271 65.732 62.739 1.00 0.00 LIG
12299ATOM 1414 H10 LIG 1 47.847 67.102 62.251 1.00 0.00 LIG
12300TER
12301REMARK Energy: 24.8636
12302REMARK SimpleFitness: 24.8636
12303REMARK FullFitness: -304.6363
12304REMARK InterFull: -18.0929
12305REMARK IntraFull: 15.4466
12306REMARK solvFull: -402.28
12307REMARK surfFull: 100.29
12308REMARK extraFull: 0.0
12309REMARK deltaGcompsolvpol: -402.28
12310REMARK deltaGcompsolvnonpol: 100.29
12311REMARK deltaGprotsolvpol: -399.086
12312REMARK deltaGprotsolvnonpol: 100.807
12313REMARK deltaGligsolvpol: -10.8058
12314REMARK deltaGligsolvnonpol: 6.20931
12315REMARK deltaGvdw: -18.0929
12316REMARK deltaGelec: 0.0
12317REMARK deltaG: -5.872055
12318REMARK Cluster: 34
12319REMARK ClusterRank: 1
12320ATOM 1385 C1 LIG 1 45.630 59.623 59.300 1.00 0.00 LIG
12321ATOM 1386 C2 LIG 1 46.211 60.990 59.328 1.00 0.00 LIG
12322ATOM 1387 C3 LIG 1 43.696 60.561 60.550 1.00 0.00 LIG
12323ATOM 1388 C4 LIG 1 44.319 59.427 59.979 1.00 0.00 LIG
12324ATOM 1389 C5 LIG 1 42.425 60.454 61.123 1.00 0.00 LIG
12325ATOM 1390 C6 LIG 1 43.652 58.182 60.015 1.00 0.00 LIG
12326ATOM 1391 C7 LIG 1 41.788 59.212 61.136 1.00 0.00 LIG
12327ATOM 1392 C8 LIG 1 42.386 58.073 60.595 1.00 0.00 LIG
12328ATOM 1393 C9 LIG 1 45.599 61.964 60.035 1.00 0.00 LIG
12329ATOM 1394 C10 LIG 1 46.293 63.242 60.351 1.00 0.00 LIG
12330ATOM 1395 C11 LIG 1 47.379 63.726 59.583 1.00 0.00 LIG
12331ATOM 1396 C12 LIG 1 45.899 64.008 61.469 1.00 0.00 LIG
12332ATOM 1397 C13 LIG 1 48.054 64.899 59.933 1.00 0.00 LIG
12333ATOM 1398 C14 LIG 1 46.565 65.180 61.827 1.00 0.00 LIG
12334ATOM 1399 C15 LIG 1 47.640 65.609 61.056 1.00 0.00 LIG
12335ATOM 1400 O1 LIG 1 44.315 61.820 60.601 1.00 0.00 LIG
12336ATOM 1401 O2 LIG 1 40.541 59.110 61.709 1.00 0.00 LIG
12337ATOM 1402 O3 LIG 1 44.209 57.025 59.505 1.00 0.00 LIG
12338ATOM 1403 O4 LIG 1 46.225 58.699 58.766 1.00 0.00 LIG
12339ATOM 1404 O5 LIG 1 48.303 66.761 61.411 1.00 0.00 LIG
12340ATOM 1405 H1 LIG 1 47.187 61.112 58.876 1.00 0.00 LIG
12341ATOM 1406 H2 LIG 1 41.944 61.319 61.568 1.00 0.00 LIG
12342ATOM 1407 H3 LIG 1 41.877 57.114 60.622 1.00 0.00 LIG
12343ATOM 1408 H4 LIG 1 40.289 58.176 61.612 1.00 0.00 LIG
12344ATOM 1409 H5 LIG 1 45.071 57.301 59.138 1.00 0.00 LIG
12345ATOM 1410 H6 LIG 1 47.715 63.194 58.701 1.00 0.00 LIG
12346ATOM 1411 H7 LIG 1 45.075 63.685 62.096 1.00 0.00 LIG
12347ATOM 1412 H8 LIG 1 48.890 65.250 59.339 1.00 0.00 LIG
12348ATOM 1413 H9 LIG 1 46.249 65.736 62.702 1.00 0.00 LIG
12349ATOM 1414 H10 LIG 1 47.833 67.097 62.194 1.00 0.00 LIG
12350TER
12351REMARK Energy: 24.8636
12352REMARK SimpleFitness: 24.8636
12353REMARK FullFitness: -304.6363
12354REMARK InterFull: -18.0929
12355REMARK IntraFull: 15.4466
12356REMARK solvFull: -402.28
12357REMARK surfFull: 100.29
12358REMARK extraFull: 0.0
12359REMARK deltaGcompsolvpol: -402.28
12360REMARK deltaGcompsolvnonpol: 100.29
12361REMARK deltaGprotsolvpol: -399.086
12362REMARK deltaGprotsolvnonpol: 100.807
12363REMARK deltaGligsolvpol: -10.8058
12364REMARK deltaGligsolvnonpol: 6.20931
12365REMARK deltaGvdw: -18.0929
12366REMARK deltaGelec: 0.0
12367REMARK deltaG: -5.872055
12368REMARK Cluster: 34
12369REMARK ClusterRank: 2
12370ATOM 1385 C1 LIG 1 45.630 59.623 59.300 1.00 0.00 LIG
12371ATOM 1386 C2 LIG 1 46.211 60.990 59.328 1.00 0.00 LIG
12372ATOM 1387 C3 LIG 1 43.696 60.561 60.550 1.00 0.00 LIG
12373ATOM 1388 C4 LIG 1 44.319 59.427 59.979 1.00 0.00 LIG
12374ATOM 1389 C5 LIG 1 42.425 60.454 61.123 1.00 0.00 LIG
12375ATOM 1390 C6 LIG 1 43.652 58.182 60.015 1.00 0.00 LIG
12376ATOM 1391 C7 LIG 1 41.788 59.212 61.136 1.00 0.00 LIG
12377ATOM 1392 C8 LIG 1 42.386 58.073 60.595 1.00 0.00 LIG
12378ATOM 1393 C9 LIG 1 45.599 61.964 60.035 1.00 0.00 LIG
12379ATOM 1394 C10 LIG 1 46.293 63.242 60.351 1.00 0.00 LIG
12380ATOM 1395 C11 LIG 1 47.379 63.726 59.583 1.00 0.00 LIG
12381ATOM 1396 C12 LIG 1 45.899 64.008 61.469 1.00 0.00 LIG
12382ATOM 1397 C13 LIG 1 48.054 64.899 59.933 1.00 0.00 LIG
12383ATOM 1398 C14 LIG 1 46.565 65.180 61.827 1.00 0.00 LIG
12384ATOM 1399 C15 LIG 1 47.640 65.609 61.056 1.00 0.00 LIG
12385ATOM 1400 O1 LIG 1 44.315 61.820 60.601 1.00 0.00 LIG
12386ATOM 1401 O2 LIG 1 40.541 59.110 61.709 1.00 0.00 LIG
12387ATOM 1402 O3 LIG 1 44.209 57.025 59.505 1.00 0.00 LIG
12388ATOM 1403 O4 LIG 1 46.225 58.699 58.766 1.00 0.00 LIG
12389ATOM 1404 O5 LIG 1 48.303 66.761 61.411 1.00 0.00 LIG
12390ATOM 1405 H1 LIG 1 47.187 61.112 58.876 1.00 0.00 LIG
12391ATOM 1406 H2 LIG 1 41.944 61.319 61.568 1.00 0.00 LIG
12392ATOM 1407 H3 LIG 1 41.877 57.114 60.622 1.00 0.00 LIG
12393ATOM 1408 H4 LIG 1 40.289 58.176 61.612 1.00 0.00 LIG
12394ATOM 1409 H5 LIG 1 45.071 57.301 59.138 1.00 0.00 LIG
12395ATOM 1410 H6 LIG 1 47.715 63.194 58.701 1.00 0.00 LIG
12396ATOM 1411 H7 LIG 1 45.075 63.685 62.096 1.00 0.00 LIG
12397ATOM 1412 H8 LIG 1 48.890 65.250 59.339 1.00 0.00 LIG
12398ATOM 1413 H9 LIG 1 46.249 65.736 62.702 1.00 0.00 LIG
12399ATOM 1414 H10 LIG 1 47.833 67.097 62.194 1.00 0.00 LIG
12400TER
12401REMARK Energy: 24.8636
12402REMARK SimpleFitness: 24.8636
12403REMARK FullFitness: -304.6363
12404REMARK InterFull: -18.0929
12405REMARK IntraFull: 15.4466
12406REMARK solvFull: -402.28
12407REMARK surfFull: 100.29
12408REMARK extraFull: 0.0
12409REMARK deltaGcompsolvpol: -402.28
12410REMARK deltaGcompsolvnonpol: 100.29
12411REMARK deltaGprotsolvpol: -399.086
12412REMARK deltaGprotsolvnonpol: 100.807
12413REMARK deltaGligsolvpol: -10.8058
12414REMARK deltaGligsolvnonpol: 6.20931
12415REMARK deltaGvdw: -18.0929
12416REMARK deltaGelec: 0.0
12417REMARK deltaG: -5.872055
12418REMARK Cluster: 34
12419REMARK ClusterRank: 3
12420ATOM 1385 C1 LIG 1 45.630 59.623 59.300 1.00 0.00 LIG
12421ATOM 1386 C2 LIG 1 46.211 60.990 59.328 1.00 0.00 LIG
12422ATOM 1387 C3 LIG 1 43.696 60.561 60.550 1.00 0.00 LIG
12423ATOM 1388 C4 LIG 1 44.319 59.427 59.979 1.00 0.00 LIG
12424ATOM 1389 C5 LIG 1 42.425 60.454 61.123 1.00 0.00 LIG
12425ATOM 1390 C6 LIG 1 43.652 58.182 60.015 1.00 0.00 LIG
12426ATOM 1391 C7 LIG 1 41.788 59.212 61.136 1.00 0.00 LIG
12427ATOM 1392 C8 LIG 1 42.386 58.073 60.595 1.00 0.00 LIG
12428ATOM 1393 C9 LIG 1 45.599 61.964 60.035 1.00 0.00 LIG
12429ATOM 1394 C10 LIG 1 46.293 63.242 60.351 1.00 0.00 LIG
12430ATOM 1395 C11 LIG 1 47.379 63.726 59.583 1.00 0.00 LIG
12431ATOM 1396 C12 LIG 1 45.899 64.008 61.469 1.00 0.00 LIG
12432ATOM 1397 C13 LIG 1 48.054 64.899 59.933 1.00 0.00 LIG
12433ATOM 1398 C14 LIG 1 46.565 65.180 61.827 1.00 0.00 LIG
12434ATOM 1399 C15 LIG 1 47.640 65.609 61.056 1.00 0.00 LIG
12435ATOM 1400 O1 LIG 1 44.315 61.820 60.601 1.00 0.00 LIG
12436ATOM 1401 O2 LIG 1 40.541 59.110 61.709 1.00 0.00 LIG
12437ATOM 1402 O3 LIG 1 44.209 57.025 59.505 1.00 0.00 LIG
12438ATOM 1403 O4 LIG 1 46.225 58.699 58.766 1.00 0.00 LIG
12439ATOM 1404 O5 LIG 1 48.303 66.761 61.411 1.00 0.00 LIG
12440ATOM 1405 H1 LIG 1 47.187 61.112 58.876 1.00 0.00 LIG
12441ATOM 1406 H2 LIG 1 41.944 61.319 61.568 1.00 0.00 LIG
12442ATOM 1407 H3 LIG 1 41.877 57.114 60.622 1.00 0.00 LIG
12443ATOM 1408 H4 LIG 1 40.289 58.176 61.612 1.00 0.00 LIG
12444ATOM 1409 H5 LIG 1 45.071 57.301 59.138 1.00 0.00 LIG
12445ATOM 1410 H6 LIG 1 47.715 63.194 58.701 1.00 0.00 LIG
12446ATOM 1411 H7 LIG 1 45.075 63.685 62.096 1.00 0.00 LIG
12447ATOM 1412 H8 LIG 1 48.890 65.250 59.339 1.00 0.00 LIG
12448ATOM 1413 H9 LIG 1 46.249 65.736 62.702 1.00 0.00 LIG
12449ATOM 1414 H10 LIG 1 47.833 67.097 62.194 1.00 0.00 LIG
12450TER
12451REMARK Energy: 25.4667
12452REMARK SimpleFitness: 25.4667
12453REMARK FullFitness: -303.87198
12454REMARK InterFull: -16.861
12455REMARK IntraFull: 15.138
12456REMARK solvFull: -402.732
12457REMARK surfFull: 100.583
12458REMARK extraFull: 0.0
12459REMARK deltaGcompsolvpol: -402.732
12460REMARK deltaGcompsolvnonpol: 100.583
12461REMARK deltaGprotsolvpol: -399.086
12462REMARK deltaGprotsolvnonpol: 100.807
12463REMARK deltaGligsolvpol: -10.8055
12464REMARK deltaGligsolvnonpol: 6.20588
12465REMARK deltaGvdw: -16.861
12466REMARK deltaGelec: 0.0
12467REMARK deltaG: -5.7551556
12468REMARK Cluster: 34
12469REMARK ClusterRank: 4
12470ATOM 1385 C1 LIG 1 45.023 59.300 59.645 1.00 0.00 LIG
12471ATOM 1386 C2 LIG 1 45.801 60.566 59.626 1.00 0.00 LIG
12472ATOM 1387 C3 LIG 1 43.230 60.574 60.808 1.00 0.00 LIG
12473ATOM 1388 C4 LIG 1 43.691 59.333 60.312 1.00 0.00 LIG
12474ATOM 1389 C5 LIG 1 41.970 60.673 61.404 1.00 0.00 LIG
12475ATOM 1390 C6 LIG 1 42.870 58.192 60.441 1.00 0.00 LIG
12476ATOM 1391 C7 LIG 1 41.181 59.529 61.517 1.00 0.00 LIG
12477ATOM 1392 C8 LIG 1 41.615 58.288 61.046 1.00 0.00 LIG
12478ATOM 1393 C9 LIG 1 45.302 61.672 60.218 1.00 0.00 LIG
12479ATOM 1394 C10 LIG 1 46.134 62.890 60.398 1.00 0.00 LIG
12480ATOM 1395 C11 LIG 1 47.233 63.184 59.558 1.00 0.00 LIG
12481ATOM 1396 C12 LIG 1 45.836 63.810 61.426 1.00 0.00 LIG
12482ATOM 1397 C13 LIG 1 48.004 64.334 59.746 1.00 0.00 LIG
12483ATOM 1398 C14 LIG 1 46.598 64.963 61.620 1.00 0.00 LIG
12484ATOM 1399 C15 LIG 1 47.674 65.210 60.775 1.00 0.00 LIG
12485ATOM 1400 O1 LIG 1 44.007 61.743 60.768 1.00 0.00 LIG
12486ATOM 1401 O2 LIG 1 39.948 59.626 62.119 1.00 0.00 LIG
12487ATOM 1402 O3 LIG 1 43.262 56.942 60.000 1.00 0.00 LIG
12488ATOM 1403 O4 LIG 1 45.474 58.278 59.149 1.00 0.00 LIG
12489ATOM 1404 O5 LIG 1 48.422 66.349 60.959 1.00 0.00 LIG
12490ATOM 1405 H1 LIG 1 46.786 60.526 59.184 1.00 0.00 LIG
12491ATOM 1406 H2 LIG 1 41.616 61.622 61.793 1.00 0.00 LIG
12492ATOM 1407 H3 LIG 1 40.989 57.408 61.149 1.00 0.00 LIG
12493ATOM 1408 H4 LIG 1 39.579 58.727 62.098 1.00 0.00 LIG
12494ATOM 1409 H5 LIG 1 44.144 57.081 59.604 1.00 0.00 LIG
12495ATOM 1410 H6 LIG 1 47.500 62.521 58.743 1.00 0.00 LIG
12496ATOM 1411 H7 LIG 1 45.007 63.630 62.101 1.00 0.00 LIG
12497ATOM 1412 H8 LIG 1 48.845 64.542 59.095 1.00 0.00 LIG
12498ATOM 1413 H9 LIG 1 46.349 65.648 62.422 1.00 0.00 LIG
12499ATOM 1414 H10 LIG 1 48.011 66.804 61.714 1.00 0.00 LIG
12500TER
12501REMARK Energy: 22.4048
12502REMARK SimpleFitness: 22.4048
12503REMARK FullFitness: -304.4427
12504REMARK InterFull: -22.5679
12505REMARK IntraFull: 15.0306
12506REMARK solvFull: -396.823
12507REMARK surfFull: 99.9176
12508REMARK extraFull: 0.0
12509REMARK deltaGcompsolvpol: -396.823
12510REMARK deltaGcompsolvnonpol: 99.9176
12511REMARK deltaGprotsolvpol: -399.086
12512REMARK deltaGprotsolvnonpol: 100.807
12513REMARK deltaGligsolvpol: -10.7839
12514REMARK deltaGligsolvnonpol: 6.29375
12515REMARK deltaGvdw: -22.5679
12516REMARK deltaGelec: 0.0
12517REMARK deltaG: -6.0059786
12518REMARK Cluster: 35
12519REMARK ClusterRank: 0
12520ATOM 1385 C1 LIG 1 62.848 50.041 46.809 1.00 0.00 LIG
12521ATOM 1386 C2 LIG 1 61.951 50.759 47.754 1.00 0.00 LIG
12522ATOM 1387 C3 LIG 1 61.388 50.893 44.978 1.00 0.00 LIG
12523ATOM 1388 C4 LIG 1 62.511 50.120 45.358 1.00 0.00 LIG
12524ATOM 1389 C5 LIG 1 61.045 51.025 43.630 1.00 0.00 LIG
12525ATOM 1390 C6 LIG 1 63.276 49.481 44.359 1.00 0.00 LIG
12526ATOM 1391 C7 LIG 1 61.823 50.384 42.666 1.00 0.00 LIG
12527ATOM 1392 C8 LIG 1 62.935 49.613 43.011 1.00 0.00 LIG
12528ATOM 1393 C9 LIG 1 60.912 51.472 47.266 1.00 0.00 LIG
12529ATOM 1394 C10 LIG 1 60.134 52.351 48.154 1.00 0.00 LIG
12530ATOM 1395 C11 LIG 1 59.638 51.889 49.390 1.00 0.00 LIG
12531ATOM 1396 C12 LIG 1 59.931 53.701 47.804 1.00 0.00 LIG
12532ATOM 1397 C13 LIG 1 58.992 52.762 50.267 1.00 0.00 LIG
12533ATOM 1398 C14 LIG 1 59.297 54.581 48.683 1.00 0.00 LIG
12534ATOM 1399 C15 LIG 1 58.850 54.103 49.913 1.00 0.00 LIG
12535ATOM 1400 O1 LIG 1 60.581 51.570 45.905 1.00 0.00 LIG
12536ATOM 1401 O2 LIG 1 61.486 50.524 41.340 1.00 0.00 LIG
12537ATOM 1402 O3 LIG 1 64.383 48.708 44.652 1.00 0.00 LIG
12538ATOM 1403 O4 LIG 1 63.815 49.409 47.212 1.00 0.00 LIG
12539ATOM 1404 O5 LIG 1 58.288 54.979 50.810 1.00 0.00 LIG
12540ATOM 1405 H1 LIG 1 62.193 50.708 48.808 1.00 0.00 LIG
12541ATOM 1406 H2 LIG 1 60.188 51.621 43.335 1.00 0.00 LIG
12542ATOM 1407 H3 LIG 1 63.527 49.122 42.245 1.00 0.00 LIG
12543ATOM 1408 H4 LIG 1 62.153 50.014 40.850 1.00 0.00 LIG
12544ATOM 1409 H5 LIG 1 64.454 48.733 45.627 1.00 0.00 LIG
12545ATOM 1410 H6 LIG 1 59.767 50.850 49.679 1.00 0.00 LIG
12546ATOM 1411 H7 LIG 1 60.289 54.083 46.854 1.00 0.00 LIG
12547ATOM 1412 H8 LIG 1 58.638 52.407 51.228 1.00 0.00 LIG
12548ATOM 1413 H9 LIG 1 59.174 55.622 48.407 1.00 0.00 LIG
12549ATOM 1414 H10 LIG 1 58.301 55.843 50.364 1.00 0.00 LIG
12550TER
12551REMARK Energy: 20.796
12552REMARK SimpleFitness: 20.796
12553REMARK FullFitness: -301.81552
12554REMARK InterFull: -25.1758
12555REMARK IntraFull: 15.346
12556REMARK solvFull: -391.734
12557REMARK surfFull: 99.7483
12558REMARK extraFull: 0.0
12559REMARK deltaGcompsolvpol: -391.734
12560REMARK deltaGcompsolvnonpol: 99.7483
12561REMARK deltaGprotsolvpol: -399.086
12562REMARK deltaGprotsolvnonpol: 100.807
12563REMARK deltaGligsolvpol: -10.7949
12564REMARK deltaGligsolvnonpol: 6.27641
12565REMARK deltaGvdw: -25.1758
12566REMARK deltaGelec: 0.0
12567REMARK deltaG: -5.9549427
12568REMARK Cluster: 36
12569REMARK ClusterRank: 0
12570ATOM 1385 C1 LIG 1 65.091 52.949 48.719 1.00 0.00 LIG
12571ATOM 1386 C2 LIG 1 63.693 53.324 49.055 1.00 0.00 LIG
12572ATOM 1387 C3 LIG 1 64.140 50.949 47.576 1.00 0.00 LIG
12573ATOM 1388 C4 LIG 1 65.287 51.701 47.925 1.00 0.00 LIG
12574ATOM 1389 C5 LIG 1 64.272 49.715 46.933 1.00 0.00 LIG
12575ATOM 1390 C6 LIG 1 66.565 51.191 47.606 1.00 0.00 LIG
12576ATOM 1391 C7 LIG 1 65.549 49.235 46.642 1.00 0.00 LIG
12577ATOM 1392 C8 LIG 1 66.698 49.957 46.966 1.00 0.00 LIG
12578ATOM 1393 C9 LIG 1 62.673 52.594 48.554 1.00 0.00 LIG
12579ATOM 1394 C10 LIG 1 61.283 53.094 48.614 1.00 0.00 LIG
12580ATOM 1395 C11 LIG 1 61.000 54.456 48.381 1.00 0.00 LIG
12581ATOM 1396 C12 LIG 1 60.201 52.195 48.720 1.00 0.00 LIG
12582ATOM 1397 C13 LIG 1 59.687 54.900 48.233 1.00 0.00 LIG
12583ATOM 1398 C14 LIG 1 58.882 52.634 48.568 1.00 0.00 LIG
12584ATOM 1399 C15 LIG 1 58.645 53.984 48.314 1.00 0.00 LIG
12585ATOM 1400 O1 LIG 1 62.835 51.379 47.864 1.00 0.00 LIG
12586ATOM 1401 O2 LIG 1 65.676 48.013 46.022 1.00 0.00 LIG
12587ATOM 1402 O3 LIG 1 67.730 51.869 47.911 1.00 0.00 LIG
12588ATOM 1403 O4 LIG 1 66.033 53.632 49.099 1.00 0.00 LIG
12589ATOM 1404 O5 LIG 1 57.358 54.422 48.110 1.00 0.00 LIG
12590ATOM 1405 H1 LIG 1 63.543 54.246 49.603 1.00 0.00 LIG
12591ATOM 1406 H2 LIG 1 63.395 49.132 46.672 1.00 0.00 LIG
12592ATOM 1407 H3 LIG 1 67.683 49.568 46.729 1.00 0.00 LIG
12593ATOM 1408 H4 LIG 1 66.633 47.874 45.920 1.00 0.00 LIG
12594ATOM 1409 H5 LIG 1 67.431 52.687 48.351 1.00 0.00 LIG
12595ATOM 1410 H6 LIG 1 61.801 55.178 48.273 1.00 0.00 LIG
12596ATOM 1411 H7 LIG 1 60.382 51.140 48.899 1.00 0.00 LIG
12597ATOM 1412 H8 LIG 1 59.488 55.943 48.022 1.00 0.00 LIG
12598ATOM 1413 H9 LIG 1 58.064 51.926 48.629 1.00 0.00 LIG
12599ATOM 1414 H10 LIG 1 56.809 53.623 48.174 1.00 0.00 LIG
12600TER
12601REMARK Energy: 21.6328
12602REMARK SimpleFitness: 21.6328
12603REMARK FullFitness: -300.9838
12604REMARK InterFull: -25.3248
12605REMARK IntraFull: 16.8134
12606REMARK solvFull: -392.347
12607REMARK surfFull: 99.8746
12608REMARK extraFull: 0.0
12609REMARK deltaGcompsolvpol: -392.347
12610REMARK deltaGcompsolvnonpol: 99.8746
12611REMARK deltaGprotsolvpol: -399.086
12612REMARK deltaGprotsolvnonpol: 100.807
12613REMARK deltaGligsolvpol: -10.8074
12614REMARK deltaGligsolvnonpol: 6.36263
12615REMARK deltaGvdw: -25.3248
12616REMARK deltaGelec: 0.0
12617REMARK deltaG: -6.001995
12618REMARK Cluster: 36
12619REMARK ClusterRank: 1
12620ATOM 1385 C1 LIG 1 64.871 52.803 48.831 1.00 0.00 LIG
12621ATOM 1386 C2 LIG 1 63.524 53.129 49.370 1.00 0.00 LIG
12622ATOM 1387 C3 LIG 1 63.770 50.940 47.590 1.00 0.00 LIG
12623ATOM 1388 C4 LIG 1 64.959 51.646 47.891 1.00 0.00 LIG
12624ATOM 1389 C5 LIG 1 63.794 49.846 46.721 1.00 0.00 LIG
12625ATOM 1390 C6 LIG 1 66.171 51.221 47.307 1.00 0.00 LIG
12626ATOM 1391 C7 LIG 1 65.007 49.460 46.153 1.00 0.00 LIG
12627ATOM 1392 C8 LIG 1 66.196 50.131 46.436 1.00 0.00 LIG
12628ATOM 1393 C9 LIG 1 62.448 52.468 48.894 1.00 0.00 LIG
12629ATOM 1394 C10 LIG 1 61.107 53.080 48.943 1.00 0.00 LIG
12630ATOM 1395 C11 LIG 1 60.938 54.428 48.563 1.00 0.00 LIG
12631ATOM 1396 C12 LIG 1 59.960 52.271 49.085 1.00 0.00 LIG
12632ATOM 1397 C13 LIG 1 59.672 54.945 48.293 1.00 0.00 LIG
12633ATOM 1398 C14 LIG 1 58.687 52.782 48.813 1.00 0.00 LIG
12634ATOM 1399 C15 LIG 1 58.563 54.111 48.405 1.00 0.00 LIG
12635ATOM 1400 O1 LIG 1 62.519 51.307 48.107 1.00 0.00 LIG
12636ATOM 1401 O2 LIG 1 65.024 48.398 45.278 1.00 0.00 LIG
12637ATOM 1402 O3 LIG 1 67.373 51.850 47.559 1.00 0.00 LIG
12638ATOM 1403 O4 LIG 1 65.846 53.476 49.139 1.00 0.00 LIG
12639ATOM 1404 O5 LIG 1 57.323 54.608 48.079 1.00 0.00 LIG
12640ATOM 1405 H1 LIG 1 63.442 54.012 49.988 1.00 0.00 LIG
12641ATOM 1406 H2 LIG 1 62.882 49.313 46.477 1.00 0.00 LIG
12642ATOM 1407 H3 LIG 1 67.128 49.815 45.982 1.00 0.00 LIG
12643ATOM 1408 H4 LIG 1 65.948 48.312 44.985 1.00 0.00 LIG
12644ATOM 1409 H5 LIG 1 67.143 52.570 48.175 1.00 0.00 LIG
12645ATOM 1410 H6 LIG 1 61.799 55.074 48.422 1.00 0.00 LIG
12646ATOM 1411 H7 LIG 1 60.059 51.229 49.374 1.00 0.00 LIG
12647ATOM 1412 H8 LIG 1 59.565 55.970 47.960 1.00 0.00 LIG
12648ATOM 1413 H9 LIG 1 57.816 52.141 48.898 1.00 0.00 LIG
12649ATOM 1414 H10 LIG 1 56.717 53.851 48.152 1.00 0.00 LIG
12650TER
12651REMARK Energy: 20.9831
12652REMARK SimpleFitness: 20.9831
12653REMARK FullFitness: -299.78027
12654REMARK InterFull: -20.8483
12655REMARK IntraFull: 15.0177
12656REMARK solvFull: -393.456
12657REMARK surfFull: 99.5063
12658REMARK extraFull: 0.0
12659REMARK deltaGcompsolvpol: -393.456
12660REMARK deltaGcompsolvnonpol: 99.5063
12661REMARK deltaGprotsolvpol: -399.086
12662REMARK deltaGprotsolvnonpol: 100.807
12663REMARK deltaGligsolvpol: -10.9512
12664REMARK deltaGligsolvnonpol: 6.24367
12665REMARK deltaGvdw: -20.8483
12666REMARK deltaGelec: 0.0
12667REMARK deltaG: -5.6611767
12668REMARK Cluster: 36
12669REMARK ClusterRank: 2
12670ATOM 1385 C1 LIG 1 64.955 53.202 48.592 1.00 0.00 LIG
12671ATOM 1386 C2 LIG 1 63.563 53.717 48.694 1.00 0.00 LIG
12672ATOM 1387 C3 LIG 1 63.990 51.164 47.537 1.00 0.00 LIG
12673ATOM 1388 C4 LIG 1 65.145 51.879 47.930 1.00 0.00 LIG
12674ATOM 1389 C5 LIG 1 64.105 49.890 46.974 1.00 0.00 LIG
12675ATOM 1390 C6 LIG 1 66.415 51.296 47.732 1.00 0.00 LIG
12676ATOM 1391 C7 LIG 1 65.374 49.337 46.800 1.00 0.00 LIG
12677ATOM 1392 C8 LIG 1 66.532 50.025 47.165 1.00 0.00 LIG
12678ATOM 1393 C9 LIG 1 62.543 52.974 48.215 1.00 0.00 LIG
12679ATOM 1394 C10 LIG 1 61.169 53.519 48.147 1.00 0.00 LIG
12680ATOM 1395 C11 LIG 1 60.648 54.345 49.167 1.00 0.00 LIG
12681ATOM 1396 C12 LIG 1 60.320 53.172 47.075 1.00 0.00 LIG
12682ATOM 1397 C13 LIG 1 59.326 54.797 49.127 1.00 0.00 LIG
12683ATOM 1398 C14 LIG 1 59.001 53.622 47.025 1.00 0.00 LIG
12684ATOM 1399 C15 LIG 1 58.519 54.423 48.055 1.00 0.00 LIG
12685ATOM 1400 O1 LIG 1 62.693 51.681 47.677 1.00 0.00 LIG
12686ATOM 1401 O2 LIG 1 65.484 48.081 46.251 1.00 0.00 LIG
12687ATOM 1402 O3 LIG 1 67.588 51.935 48.081 1.00 0.00 LIG
12688ATOM 1403 O4 LIG 1 65.897 53.850 49.024 1.00 0.00 LIG
12689ATOM 1404 O5 LIG 1 57.214 54.848 48.011 1.00 0.00 LIG
12690ATOM 1405 H1 LIG 1 63.428 54.709 49.106 1.00 0.00 LIG
12691ATOM 1406 H2 LIG 1 63.222 49.335 46.675 1.00 0.00 LIG
12692ATOM 1407 H3 LIG 1 67.511 49.580 47.018 1.00 0.00 LIG
12693ATOM 1408 H4 LIG 1 66.438 47.894 46.224 1.00 0.00 LIG
12694ATOM 1409 H5 LIG 1 67.300 52.793 48.445 1.00 0.00 LIG
12695ATOM 1410 H6 LIG 1 61.269 54.634 50.006 1.00 0.00 LIG
12696ATOM 1411 H7 LIG 1 60.685 52.551 46.264 1.00 0.00 LIG
12697ATOM 1412 H8 LIG 1 58.939 55.425 49.921 1.00 0.00 LIG
12698ATOM 1413 H9 LIG 1 58.364 53.357 46.189 1.00 0.00 LIG
12699ATOM 1414 H10 LIG 1 57.104 55.408 48.798 1.00 0.00 LIG
12700TER
12701REMARK Energy: 22.6926
12702REMARK SimpleFitness: 22.6926
12703REMARK FullFitness: -298.7059
12704REMARK InterFull: -22.7453
12705REMARK IntraFull: 16.3065
12706REMARK solvFull: -392.138
12707REMARK surfFull: 99.8709
12708REMARK extraFull: 0.0
12709REMARK deltaGcompsolvpol: -392.138
12710REMARK deltaGcompsolvnonpol: 99.8709
12711REMARK deltaGprotsolvpol: -399.086
12712REMARK deltaGprotsolvnonpol: 100.807
12713REMARK deltaGligsolvpol: -10.8799
12714REMARK deltaGligsolvnonpol: 6.35954
12715REMARK deltaGvdw: -22.7453
12716REMARK deltaGelec: 0.0
12717REMARK deltaG: -5.740805
12718REMARK Cluster: 36
12719REMARK ClusterRank: 3
12720ATOM 1385 C1 LIG 1 64.544 52.805 48.833 1.00 0.00 LIG
12721ATOM 1386 C2 LIG 1 63.077 52.992 49.017 1.00 0.00 LIG
12722ATOM 1387 C3 LIG 1 63.981 50.920 47.301 1.00 0.00 LIG
12723ATOM 1388 C4 LIG 1 64.981 51.707 47.920 1.00 0.00 LIG
12724ATOM 1389 C5 LIG 1 64.335 49.902 46.407 1.00 0.00 LIG
12725ATOM 1390 C6 LIG 1 66.340 51.444 47.630 1.00 0.00 LIG
12726ATOM 1391 C7 LIG 1 65.686 49.682 46.127 1.00 0.00 LIG
12727ATOM 1392 C8 LIG 1 66.693 50.436 46.728 1.00 0.00 LIG
12728ATOM 1393 C9 LIG 1 62.222 52.199 48.344 1.00 0.00 LIG
12729ATOM 1394 C10 LIG 1 60.813 52.605 48.211 1.00 0.00 LIG
12730ATOM 1395 C11 LIG 1 59.982 52.747 49.339 1.00 0.00 LIG
12731ATOM 1396 C12 LIG 1 60.342 53.049 46.963 1.00 0.00 LIG
12732ATOM 1397 C13 LIG 1 58.729 53.361 49.232 1.00 0.00 LIG
12733ATOM 1398 C14 LIG 1 59.095 53.663 46.848 1.00 0.00 LIG
12734ATOM 1399 C15 LIG 1 58.309 53.829 47.985 1.00 0.00 LIG
12735ATOM 1400 O1 LIG 1 62.605 51.138 47.503 1.00 0.00 LIG
12736ATOM 1401 O2 LIG 1 66.032 48.707 45.218 1.00 0.00 LIG
12737ATOM 1402 O3 LIG 1 67.373 52.156 48.209 1.00 0.00 LIG
12738ATOM 1403 O4 LIG 1 65.346 53.549 49.382 1.00 0.00 LIG
12739ATOM 1404 O5 LIG 1 57.108 54.491 47.871 1.00 0.00 LIG
12740ATOM 1405 H1 LIG 1 62.750 53.820 49.635 1.00 0.00 LIG
12741ATOM 1406 H2 LIG 1 63.573 49.303 45.921 1.00 0.00 LIG
12742ATOM 1407 H3 LIG 1 67.737 50.248 46.495 1.00 0.00 LIG
12743ATOM 1408 H4 LIG 1 67.001 48.757 45.140 1.00 0.00 LIG
12744ATOM 1409 H5 LIG 1 66.929 52.809 48.781 1.00 0.00 LIG
12745ATOM 1410 H6 LIG 1 60.314 52.382 50.305 1.00 0.00 LIG
12746ATOM 1411 H7 LIG 1 60.961 52.947 46.078 1.00 0.00 LIG
12747ATOM 1412 H8 LIG 1 58.100 53.476 50.108 1.00 0.00 LIG
12748ATOM 1413 H9 LIG 1 58.755 54.031 45.886 1.00 0.00 LIG
12749ATOM 1414 H10 LIG 1 56.771 54.577 48.778 1.00 0.00 LIG
12750TER
12751REMARK Energy: 23.8607
12752REMARK SimpleFitness: 23.8607
12753REMARK FullFitness: -298.5227
12754REMARK InterFull: -19.3711
12755REMARK IntraFull: 14.9874
12756REMARK solvFull: -394.836
12757REMARK surfFull: 100.697
12758REMARK extraFull: 0.0
12759REMARK deltaGcompsolvpol: -394.836
12760REMARK deltaGcompsolvnonpol: 100.697
12761REMARK deltaGprotsolvpol: -399.086
12762REMARK deltaGprotsolvnonpol: 100.807
12763REMARK deltaGligsolvpol: -10.9225
12764REMARK deltaGligsolvnonpol: 6.27655
12765REMARK deltaGvdw: -19.3711
12766REMARK deltaGelec: 0.0
12767REMARK deltaG: -5.498117
12768REMARK Cluster: 37
12769REMARK ClusterRank: 0
12770ATOM 1385 C1 LIG 1 60.353 51.974 44.153 1.00 0.00 LIG
12771ATOM 1386 C2 LIG 1 60.074 52.386 45.555 1.00 0.00 LIG
12772ATOM 1387 C3 LIG 1 61.920 53.907 44.038 1.00 0.00 LIG
12773ATOM 1388 C4 LIG 1 61.326 52.803 43.384 1.00 0.00 LIG
12774ATOM 1389 C5 LIG 1 62.846 54.710 43.369 1.00 0.00 LIG
12775ATOM 1390 C6 LIG 1 61.680 52.526 42.045 1.00 0.00 LIG
12776ATOM 1391 C7 LIG 1 63.171 54.415 42.046 1.00 0.00 LIG
12777ATOM 1392 C8 LIG 1 62.601 53.333 41.373 1.00 0.00 LIG
12778ATOM 1393 C9 LIG 1 60.649 53.504 46.044 1.00 0.00 LIG
12779ATOM 1394 C10 LIG 1 60.243 54.053 47.353 1.00 0.00 LIG
12780ATOM 1395 C11 LIG 1 58.885 54.104 47.727 1.00 0.00 LIG
12781ATOM 1396 C12 LIG 1 61.194 54.651 48.204 1.00 0.00 LIG
12782ATOM 1397 C13 LIG 1 58.489 54.728 48.910 1.00 0.00 LIG
12783ATOM 1398 C14 LIG 1 60.805 55.276 49.391 1.00 0.00 LIG
12784ATOM 1399 C15 LIG 1 59.455 55.305 49.728 1.00 0.00 LIG
12785ATOM 1400 O1 LIG 1 61.618 54.261 45.362 1.00 0.00 LIG
12786ATOM 1401 O2 LIG 1 64.076 55.217 41.390 1.00 0.00 LIG
12787ATOM 1402 O3 LIG 1 61.146 51.464 41.341 1.00 0.00 LIG
12788ATOM 1403 O4 LIG 1 59.801 51.001 43.660 1.00 0.00 LIG
12789ATOM 1404 O5 LIG 1 59.065 55.928 50.889 1.00 0.00 LIG
12790ATOM 1405 H1 LIG 1 59.342 51.808 46.108 1.00 0.00 LIG
12791ATOM 1406 H2 LIG 1 63.307 55.553 43.869 1.00 0.00 LIG
12792ATOM 1407 H3 LIG 1 62.869 53.117 40.344 1.00 0.00 LIG
12793ATOM 1408 H4 LIG 1 64.154 54.840 40.496 1.00 0.00 LIG
12794ATOM 1409 H5 LIG 1 60.536 51.030 41.968 1.00 0.00 LIG
12795ATOM 1410 H6 LIG 1 58.122 53.681 47.083 1.00 0.00 LIG
12796ATOM 1411 H7 LIG 1 62.246 54.635 47.942 1.00 0.00 LIG
12797ATOM 1412 H8 LIG 1 57.440 54.770 49.173 1.00 0.00 LIG
12798ATOM 1413 H9 LIG 1 61.545 55.736 50.036 1.00 0.00 LIG
12799ATOM 1414 H10 LIG 1 58.096 55.849 50.906 1.00 0.00 LIG
12800TER
12801TER