| 1 | REMARK FILE_NAME : seed-3-0-0-0-1.crd
|
|---|
| 2 | REMARK CLUSTER_NUM : 0
|
|---|
| 3 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 4 | REMARK MEMBER_ENERGY : -728.357692
|
|---|
| 5 | REMARK MEMBER_SCORE : -728.357692
|
|---|
| 6 | REMARK SP-dG : -5.7463
|
|---|
| 7 | REMARK Polar : -62.8227
|
|---|
| 8 | REMARK Nonpolar : 22.0771
|
|---|
| 9 | REMARK Inter : -40.7456
|
|---|
| 10 | REMARK Polar15 : -72.1570
|
|---|
| 11 | REMARK RMSD : 24.1201
|
|---|
| 12 | ATOM 5380 MG1 LIG 1 -13.775 15.974 8.919 1.00 1.19 LIG
|
|---|
| 13 | ATOM 5381 CA1 LIG 1 -14.049 16.109 8.716 1.00 1.37 LIG
|
|---|
| 14 | TER
|
|---|
| 15 | REMARK FILE_NAME : seed-1-0-1-0-3.crd
|
|---|
| 16 | REMARK CLUSTER_NUM : 0
|
|---|
| 17 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 18 | REMARK MEMBER_ENERGY : -728.300548
|
|---|
| 19 | REMARK MEMBER_SCORE : -728.300548
|
|---|
| 20 | REMARK SP-dG : -5.7433
|
|---|
| 21 | REMARK Polar : -62.7491
|
|---|
| 22 | REMARK Nonpolar : 22.0609
|
|---|
| 23 | REMARK Inter : -40.6882
|
|---|
| 24 | REMARK Polar15 : -72.0627
|
|---|
| 25 | REMARK RMSD : 24.1198
|
|---|
| 26 | ATOM 5380 MG1 LIG 1 -13.775 15.974 8.919 1.00 1.19 LIG
|
|---|
| 27 | ATOM 5381 CA1 LIG 1 -14.049 16.108 8.715 1.00 1.37 LIG
|
|---|
| 28 | TER
|
|---|
| 29 | REMARK FILE_NAME : seed-1-0-0-1-0.crd
|
|---|
| 30 | REMARK CLUSTER_NUM : 0
|
|---|
| 31 | REMARK CLUSTER_MEMBER : 3
|
|---|
| 32 | REMARK MEMBER_ENERGY : -728.257144
|
|---|
| 33 | REMARK MEMBER_SCORE : -728.257144
|
|---|
| 34 | REMARK SP-dG : -5.7411
|
|---|
| 35 | REMARK Polar : -62.6911
|
|---|
| 36 | REMARK Nonpolar : 22.0465
|
|---|
| 37 | REMARK Inter : -40.6446
|
|---|
| 38 | REMARK Polar15 : -71.9902
|
|---|
| 39 | REMARK RMSD : 24.1204
|
|---|
| 40 | ATOM 5380 MG1 LIG 1 -13.775 15.975 8.919 1.00 1.19 LIG
|
|---|
| 41 | ATOM 5381 CA1 LIG 1 -14.049 16.109 8.715 1.00 1.37 LIG
|
|---|
| 42 | TER
|
|---|
| 43 | REMARK FILE_NAME : seed-3-0-0-2-3.crd
|
|---|
| 44 | REMARK CLUSTER_NUM : 0
|
|---|
| 45 | REMARK CLUSTER_MEMBER : 4
|
|---|
| 46 | REMARK MEMBER_ENERGY : -728.194152
|
|---|
| 47 | REMARK MEMBER_SCORE : -728.194152
|
|---|
| 48 | REMARK SP-dG : -5.7366
|
|---|
| 49 | REMARK Polar : -62.6442
|
|---|
| 50 | REMARK Nonpolar : 22.0635
|
|---|
| 51 | REMARK Inter : -40.5807
|
|---|
| 52 | REMARK Polar15 : -71.9027
|
|---|
| 53 | REMARK RMSD : 24.1211
|
|---|
| 54 | ATOM 5380 MG1 LIG 1 -13.776 15.976 8.920 1.00 1.19 LIG
|
|---|
| 55 | ATOM 5381 CA1 LIG 1 -14.050 16.108 8.716 1.00 1.37 LIG
|
|---|
| 56 | TER
|
|---|
| 57 | REMARK FILE_NAME : seed-1-1-0-3-0.crd
|
|---|
| 58 | REMARK CLUSTER_NUM : 1
|
|---|
| 59 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 60 | REMARK MEMBER_ENERGY : -653.421900
|
|---|
| 61 | REMARK MEMBER_SCORE : -653.421900
|
|---|
| 62 | REMARK SP-dG : -1.7488
|
|---|
| 63 | REMARK Polar : 29.7279
|
|---|
| 64 | REMARK Nonpolar : 4.4594
|
|---|
| 65 | REMARK Inter : 34.1872
|
|---|
| 66 | REMARK Polar15 : 49.0512
|
|---|
| 67 | REMARK RMSD : 7.7480
|
|---|
| 68 | ATOM 5380 MG1 LIG 1 5.818 -1.066 6.342 1.00 1.19 LIG
|
|---|
| 69 | ATOM 5381 CA1 LIG 1 5.594 -1.328 6.320 1.00 1.37 LIG
|
|---|
| 70 | TER
|
|---|
| 71 | REMARK FILE_NAME : seed-4-1-1-2-3.crd
|
|---|
| 72 | REMARK CLUSTER_NUM : 1
|
|---|
| 73 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 74 | REMARK MEMBER_ENERGY : -653.395708
|
|---|
| 75 | REMARK MEMBER_SCORE : -653.395708
|
|---|
| 76 | REMARK SP-dG : -1.7472
|
|---|
| 77 | REMARK Polar : 29.7547
|
|---|
| 78 | REMARK Nonpolar : 4.4587
|
|---|
| 79 | REMARK Inter : 34.2135
|
|---|
| 80 | REMARK Polar15 : 49.0908
|
|---|
| 81 | REMARK RMSD : 7.7484
|
|---|
| 82 | ATOM 5380 MG1 LIG 1 5.818 -1.066 6.341 1.00 1.19 LIG
|
|---|
| 83 | ATOM 5381 CA1 LIG 1 5.595 -1.328 6.321 1.00 1.37 LIG
|
|---|
| 84 | TER
|
|---|
| 85 | REMARK FILE_NAME : seed-4-4-0-3-0.crd
|
|---|
| 86 | REMARK CLUSTER_NUM : 2
|
|---|
| 87 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 88 | REMARK MEMBER_ENERGY : -627.057886
|
|---|
| 89 | REMARK MEMBER_SCORE : -627.057886
|
|---|
| 90 | REMARK SP-dG : -2.3141
|
|---|
| 91 | REMARK Polar : 5.9512
|
|---|
| 92 | REMARK Nonpolar : 13.8654
|
|---|
| 93 | REMARK Inter : 19.8167
|
|---|
| 94 | REMARK Polar15 : 22.7923
|
|---|
| 95 | REMARK RMSD : 5.9418
|
|---|
| 96 | ATOM 5380 MG1 LIG 1 7.713 0.874 1.887 1.00 1.19 LIG
|
|---|
| 97 | ATOM 5381 CA1 LIG 1 6.713 -0.122 1.692 1.00 1.37 LIG
|
|---|
| 98 | TER
|
|---|
| 99 | REMARK FILE_NAME : seed-1-1-0-0-0.crd
|
|---|
| 100 | REMARK CLUSTER_NUM : 2
|
|---|
| 101 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 102 | REMARK MEMBER_ENERGY : -578.697604
|
|---|
| 103 | REMARK MEMBER_SCORE : -578.697604
|
|---|
| 104 | REMARK SP-dG : 0.8906
|
|---|
| 105 | REMARK Polar : 67.4866
|
|---|
| 106 | REMARK Nonpolar : 7.9323
|
|---|
| 107 | REMARK Inter : 75.4189
|
|---|
| 108 | REMARK Polar15 : 109.1622
|
|---|
| 109 | REMARK RMSD : 5.2102
|
|---|
| 110 | ATOM 5380 MG1 LIG 1 5.514 0.286 1.391 1.00 1.19 LIG
|
|---|
| 111 | ATOM 5381 CA1 LIG 1 6.712 -0.124 1.692 1.00 1.37 LIG
|
|---|
| 112 | TER
|
|---|
| 113 | REMARK FILE_NAME : seed-2-0-0-1-1.crd
|
|---|
| 114 | REMARK CLUSTER_NUM : 3
|
|---|
| 115 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 116 | REMARK MEMBER_ENERGY : -550.187095
|
|---|
| 117 | REMARK MEMBER_SCORE : -550.187095
|
|---|
| 118 | REMARK SP-dG : -2.9902
|
|---|
| 119 | REMARK Polar : -14.2884
|
|---|
| 120 | REMARK Nonpolar : 19.8119
|
|---|
| 121 | REMARK Inter : 5.5236
|
|---|
| 122 | REMARK Polar15 : -1.6206
|
|---|
| 123 | REMARK RMSD : 24.8345
|
|---|
| 124 | ATOM 5380 MG1 LIG 1 -13.775 15.975 8.919 1.00 1.19 LIG
|
|---|
| 125 | ATOM 5381 CA1 LIG 1 -14.600 15.653 12.023 1.00 1.37 LIG
|
|---|
| 126 | TER
|
|---|
| 127 | REMARK FILE_NAME : seed-1-0-0-2-3.crd
|
|---|
| 128 | REMARK CLUSTER_NUM : 3
|
|---|
| 129 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 130 | REMARK MEMBER_ENERGY : -550.119312
|
|---|
| 131 | REMARK MEMBER_SCORE : -550.119312
|
|---|
| 132 | REMARK SP-dG : -2.9872
|
|---|
| 133 | REMARK Polar : -14.2857
|
|---|
| 134 | REMARK Nonpolar : 19.8428
|
|---|
| 135 | REMARK Inter : 5.5571
|
|---|
| 136 | REMARK Polar15 : -1.5857
|
|---|
| 137 | REMARK RMSD : 24.8340
|
|---|
| 138 | ATOM 5380 MG1 LIG 1 -13.775 15.975 8.919 1.00 1.19 LIG
|
|---|
| 139 | ATOM 5381 CA1 LIG 1 -14.599 15.653 12.024 1.00 1.37 LIG
|
|---|
| 140 | TER
|
|---|
| 141 | REMARK FILE_NAME : seed-1-0-0-0-1.crd
|
|---|
| 142 | REMARK CLUSTER_NUM : 3
|
|---|
| 143 | REMARK CLUSTER_MEMBER : 3
|
|---|
| 144 | REMARK MEMBER_ENERGY : -550.114076
|
|---|
| 145 | REMARK MEMBER_SCORE : -550.114076
|
|---|
| 146 | REMARK SP-dG : -2.9884
|
|---|
| 147 | REMARK Polar : -14.2701
|
|---|
| 148 | REMARK Nonpolar : 19.8195
|
|---|
| 149 | REMARK Inter : 5.5495
|
|---|
| 150 | REMARK Polar15 : -1.5856
|
|---|
| 151 | REMARK RMSD : 24.8340
|
|---|
| 152 | ATOM 5380 MG1 LIG 1 -13.775 15.974 8.918 1.00 1.19 LIG
|
|---|
| 153 | ATOM 5381 CA1 LIG 1 -14.600 15.653 12.024 1.00 1.37 LIG
|
|---|
| 154 | TER
|
|---|
| 155 | REMARK FILE_NAME : seed-4-0-1-0-1.crd
|
|---|
| 156 | REMARK CLUSTER_NUM : 4
|
|---|
| 157 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 158 | REMARK MEMBER_ENERGY : -491.177268
|
|---|
| 159 | REMARK MEMBER_SCORE : -491.177268
|
|---|
| 160 | REMARK SP-dG : -0.3970
|
|---|
| 161 | REMARK Polar : 32.4703
|
|---|
| 162 | REMARK Nonpolar : 16.9750
|
|---|
| 163 | REMARK Inter : 49.4453
|
|---|
| 164 | REMARK Polar15 : 65.6804
|
|---|
| 165 | REMARK RMSD : 23.2864
|
|---|
| 166 | ATOM 5380 MG1 LIG 1 -13.775 15.975 8.919 1.00 1.19 LIG
|
|---|
| 167 | ATOM 5381 CA1 LIG 1 -12.694 13.061 11.047 1.00 1.37 LIG
|
|---|
| 168 | TER
|
|---|
| 169 | REMARK FILE_NAME : seed-4-0-0-0-1.crd
|
|---|
| 170 | REMARK CLUSTER_NUM : 4
|
|---|
| 171 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 172 | REMARK MEMBER_ENERGY : -491.165660
|
|---|
| 173 | REMARK MEMBER_SCORE : -491.165660
|
|---|
| 174 | REMARK SP-dG : -0.3965
|
|---|
| 175 | REMARK Polar : 32.4666
|
|---|
| 176 | REMARK Nonpolar : 16.9825
|
|---|
| 177 | REMARK Inter : 49.4491
|
|---|
| 178 | REMARK Polar15 : 65.6824
|
|---|
| 179 | REMARK RMSD : 23.2871
|
|---|
| 180 | ATOM 5380 MG1 LIG 1 -13.775 15.975 8.919 1.00 1.19 LIG
|
|---|
| 181 | ATOM 5381 CA1 LIG 1 -12.694 13.062 11.048 1.00 1.37 LIG
|
|---|
| 182 | TER
|
|---|
| 183 | REMARK FILE_NAME : seed-4-0-1-2-2.crd
|
|---|
| 184 | REMARK CLUSTER_NUM : 5
|
|---|
| 185 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 186 | REMARK MEMBER_ENERGY : -481.218860
|
|---|
| 187 | REMARK MEMBER_SCORE : -481.218860
|
|---|
| 188 | REMARK SP-dG : -0.0362
|
|---|
| 189 | REMARK Polar : 51.0184
|
|---|
| 190 | REMARK Nonpolar : 8.7897
|
|---|
| 191 | REMARK Inter : 59.8081
|
|---|
| 192 | REMARK Polar15 : 85.3174
|
|---|
| 193 | REMARK RMSD : 26.4472
|
|---|
| 194 | ATOM 5380 MG1 LIG 1 -17.399 13.553 13.365 1.00 1.19 LIG
|
|---|
| 195 | ATOM 5381 CA1 LIG 1 -14.599 15.653 12.024 1.00 1.37 LIG
|
|---|
| 196 | TER
|
|---|
| 197 | REMARK FILE_NAME : seed-2-5-1-2-3.crd
|
|---|
| 198 | REMARK CLUSTER_NUM : 6
|
|---|
| 199 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 200 | REMARK MEMBER_ENERGY : -464.592245
|
|---|
| 201 | REMARK MEMBER_SCORE : -464.592245
|
|---|
| 202 | REMARK SP-dG : 0.1433
|
|---|
| 203 | REMARK Polar : 48.8892
|
|---|
| 204 | REMARK Nonpolar : 12.0643
|
|---|
| 205 | REMARK Inter : 60.9535
|
|---|
| 206 | REMARK Polar15 : 85.3981
|
|---|
| 207 | REMARK RMSD : 6.9163
|
|---|
| 208 | ATOM 5380 MG1 LIG 1 7.711 0.874 1.888 1.00 1.19 LIG
|
|---|
| 209 | ATOM 5381 CA1 LIG 1 5.594 -1.329 6.321 1.00 1.37 LIG
|
|---|
| 210 | TER
|
|---|
| 211 | REMARK FILE_NAME : seed-1-1-1-2-3.crd
|
|---|
| 212 | REMARK CLUSTER_NUM : 7
|
|---|
| 213 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 214 | REMARK MEMBER_ENERGY : -451.313719
|
|---|
| 215 | REMARK MEMBER_SCORE : -451.313719
|
|---|
| 216 | REMARK SP-dG : 0.8162
|
|---|
| 217 | REMARK Polar : 68.3825
|
|---|
| 218 | REMARK Nonpolar : 6.5662
|
|---|
| 219 | REMARK Inter : 74.9486
|
|---|
| 220 | REMARK Polar15 : 109.1399
|
|---|
| 221 | REMARK RMSD : 6.8914
|
|---|
| 222 | ATOM 5380 MG1 LIG 1 5.818 -1.065 6.340 1.00 1.19 LIG
|
|---|
| 223 | ATOM 5381 CA1 LIG 1 6.714 -0.121 1.690 1.00 1.37 LIG
|
|---|
| 224 | TER
|
|---|
| 225 | REMARK FILE_NAME : seed-1-1-0-1-3.crd
|
|---|
| 226 | REMARK CLUSTER_NUM : 7
|
|---|
| 227 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 228 | REMARK MEMBER_ENERGY : -451.295025
|
|---|
| 229 | REMARK MEMBER_SCORE : -451.295025
|
|---|
| 230 | REMARK SP-dG : 0.8180
|
|---|
| 231 | REMARK Polar : 68.3852
|
|---|
| 232 | REMARK Nonpolar : 6.5835
|
|---|
| 233 | REMARK Inter : 74.9687
|
|---|
| 234 | REMARK Polar15 : 109.1613
|
|---|
| 235 | REMARK RMSD : 6.8924
|
|---|
| 236 | ATOM 5380 MG1 LIG 1 5.817 -1.065 6.342 1.00 1.19 LIG
|
|---|
| 237 | ATOM 5381 CA1 LIG 1 6.714 -0.122 1.692 1.00 1.37 LIG
|
|---|
| 238 | TER
|
|---|
| 239 | REMARK FILE_NAME : seed-1-7-1-2-0.crd
|
|---|
| 240 | REMARK CLUSTER_NUM : 8
|
|---|
| 241 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 242 | REMARK MEMBER_ENERGY : -448.858405
|
|---|
| 243 | REMARK MEMBER_SCORE : -448.858405
|
|---|
| 244 | REMARK SP-dG : 11.1587
|
|---|
| 245 | REMARK Polar : 209.2835
|
|---|
| 246 | REMARK Nonpolar : 24.7411
|
|---|
| 247 | REMARK Inter : 234.0245
|
|---|
| 248 | REMARK Polar15 : 338.6663
|
|---|
| 249 | REMARK RMSD : 3.9783
|
|---|
| 250 | ATOM 5380 MG1 LIG 1 2.612 2.733 -1.855 1.00 1.19 LIG
|
|---|
| 251 | ATOM 5381 CA1 LIG 1 2.593 3.323 -1.521 1.00 1.37 LIG
|
|---|
| 252 | TER
|
|---|
| 253 | REMARK FILE_NAME : seed-1-7-1-2-3.crd
|
|---|
| 254 | REMARK CLUSTER_NUM : 8
|
|---|
| 255 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 256 | REMARK MEMBER_ENERGY : -393.970879
|
|---|
| 257 | REMARK MEMBER_SCORE : -393.970879
|
|---|
| 258 | REMARK SP-dG : 13.6409
|
|---|
| 259 | REMARK Polar : 238.0125
|
|---|
| 260 | REMARK Nonpolar : 32.3948
|
|---|
| 261 | REMARK Inter : 270.4073
|
|---|
| 262 | REMARK Polar15 : 389.4135
|
|---|
| 263 | REMARK RMSD : 3.9855
|
|---|
| 264 | ATOM 5380 MG1 LIG 1 2.612 2.732 -1.855 1.00 1.19 LIG
|
|---|
| 265 | ATOM 5381 CA1 LIG 1 3.065 2.023 -2.590 1.00 1.37 LIG
|
|---|
| 266 | TER
|
|---|
| 267 | REMARK FILE_NAME : seed-2-1-0-0-2.crd
|
|---|
| 268 | REMARK CLUSTER_NUM : 9
|
|---|
| 269 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 270 | REMARK MEMBER_ENERGY : -442.422228
|
|---|
| 271 | REMARK MEMBER_SCORE : -442.422228
|
|---|
| 272 | REMARK SP-dG : 1.7708
|
|---|
| 273 | REMARK Polar : 72.7161
|
|---|
| 274 | REMARK Nonpolar : 13.8542
|
|---|
| 275 | REMARK Inter : 86.5702
|
|---|
| 276 | REMARK Polar15 : 122.9283
|
|---|
| 277 | REMARK RMSD : 23.6553
|
|---|
| 278 | ATOM 5380 MG1 LIG 1 -13.775 15.975 8.919 1.00 1.19 LIG
|
|---|
| 279 | ATOM 5381 CA1 LIG 1 -8.579 16.462 11.991 1.00 1.37 LIG
|
|---|
| 280 | TER
|
|---|
| 281 | REMARK FILE_NAME : seed-4-0-1-0-3.crd
|
|---|
| 282 | REMARK CLUSTER_NUM : 10
|
|---|
| 283 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 284 | REMARK MEMBER_ENERGY : -427.263906
|
|---|
| 285 | REMARK MEMBER_SCORE : -427.263906
|
|---|
| 286 | REMARK SP-dG : 1.7909
|
|---|
| 287 | REMARK Polar : 60.5891
|
|---|
| 288 | REMARK Nonpolar : 21.9121
|
|---|
| 289 | REMARK Inter : 82.5012
|
|---|
| 290 | REMARK Polar15 : 112.7958
|
|---|
| 291 | REMARK RMSD : 31.6657
|
|---|
| 292 | ATOM 5380 MG1 LIG 1 -13.775 15.974 8.920 1.00 1.19 LIG
|
|---|
| 293 | ATOM 5381 CA1 LIG 1 -23.284 24.116 15.841 1.00 1.37 LIG
|
|---|
| 294 | TER
|
|---|
| 295 | REMARK FILE_NAME : seed-3-0-0-2-2.crd
|
|---|
| 296 | REMARK CLUSTER_NUM : 11
|
|---|
| 297 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 298 | REMARK MEMBER_ENERGY : -408.180392
|
|---|
| 299 | REMARK MEMBER_SCORE : -408.180392
|
|---|
| 300 | REMARK SP-dG : 2.7101
|
|---|
| 301 | REMARK Polar : 87.1214
|
|---|
| 302 | REMARK Nonpolar : 14.4633
|
|---|
| 303 | REMARK Inter : 101.5847
|
|---|
| 304 | REMARK Polar15 : 145.1454
|
|---|
| 305 | REMARK RMSD : 25.1109
|
|---|
| 306 | ATOM 5380 MG1 LIG 1 -13.775 15.975 8.920 1.00 1.19 LIG
|
|---|
| 307 | ATOM 5381 CA1 LIG 1 -3.622 18.350 16.748 1.00 1.37 LIG
|
|---|
| 308 | TER
|
|---|
| 309 | REMARK FILE_NAME : seed-2-1-0-0-0.crd
|
|---|
| 310 | REMARK CLUSTER_NUM : 12
|
|---|
| 311 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 312 | REMARK MEMBER_ENERGY : -383.989640
|
|---|
| 313 | REMARK MEMBER_SCORE : -383.989640
|
|---|
| 314 | REMARK SP-dG : 4.3079
|
|---|
| 315 | REMARK Polar : 107.7972
|
|---|
| 316 | REMARK Nonpolar : 17.9783
|
|---|
| 317 | REMARK Inter : 125.7755
|
|---|
| 318 | REMARK Polar15 : 179.6741
|
|---|
| 319 | REMARK RMSD : 23.2175
|
|---|
| 320 | ATOM 5380 MG1 LIG 1 -13.775 15.976 8.920 1.00 1.19 LIG
|
|---|
| 321 | ATOM 5381 CA1 LIG 1 1.870 14.604 15.182 1.00 1.37 LIG
|
|---|
| 322 | TER
|
|---|
| 323 | REMARK FILE_NAME : seed-3-1-0-3-0.crd
|
|---|
| 324 | REMARK CLUSTER_NUM : 12
|
|---|
| 325 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 326 | REMARK MEMBER_ENERGY : -383.979193
|
|---|
| 327 | REMARK MEMBER_SCORE : -383.979193
|
|---|
| 328 | REMARK SP-dG : 4.3091
|
|---|
| 329 | REMARK Polar : 107.7918
|
|---|
| 330 | REMARK Nonpolar : 17.9941
|
|---|
| 331 | REMARK Inter : 125.7859
|
|---|
| 332 | REMARK Polar15 : 179.6818
|
|---|
| 333 | REMARK RMSD : 23.2170
|
|---|
| 334 | ATOM 5380 MG1 LIG 1 -13.775 15.975 8.919 1.00 1.19 LIG
|
|---|
| 335 | ATOM 5381 CA1 LIG 1 1.871 14.604 15.183 1.00 1.37 LIG
|
|---|
| 336 | TER
|
|---|
| 337 | REMARK FILE_NAME : seed-1-7-1-0-2.crd
|
|---|
| 338 | REMARK CLUSTER_NUM : 13
|
|---|
| 339 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 340 | REMARK MEMBER_ENERGY : -373.578387
|
|---|
| 341 | REMARK MEMBER_SCORE : -373.578387
|
|---|
| 342 | REMARK SP-dG : 6.1236
|
|---|
| 343 | REMARK Polar : 138.9544
|
|---|
| 344 | REMARK Nonpolar : 17.0144
|
|---|
| 345 | REMARK Inter : 155.9688
|
|---|
| 346 | REMARK Polar15 : 225.4460
|
|---|
| 347 | REMARK RMSD : 5.4556
|
|---|
| 348 | ATOM 5380 MG1 LIG 1 2.612 2.733 -1.855 1.00 1.19 LIG
|
|---|
| 349 | ATOM 5381 CA1 LIG 1 6.713 -0.122 1.693 1.00 1.37 LIG
|
|---|
| 350 | TER
|
|---|
| 351 | REMARK FILE_NAME : seed-3-1-1-2-1.crd
|
|---|
| 352 | REMARK CLUSTER_NUM : 14
|
|---|
| 353 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 354 | REMARK MEMBER_ENERGY : -372.541769
|
|---|
| 355 | REMARK MEMBER_SCORE : -372.541769
|
|---|
| 356 | REMARK SP-dG : 5.8965
|
|---|
| 357 | REMARK Polar : 147.7921
|
|---|
| 358 | REMARK Nonpolar : 8.8961
|
|---|
| 359 | REMARK Inter : 156.6883
|
|---|
| 360 | REMARK Polar15 : 230.5843
|
|---|
| 361 | REMARK RMSD : 21.4294
|
|---|
| 362 | ATOM 5380 MG1 LIG 1 -3.351 11.932 16.814 1.00 1.19 LIG
|
|---|
| 363 | ATOM 5381 CA1 LIG 1 1.870 14.604 15.185 1.00 1.37 LIG
|
|---|
| 364 | TER
|
|---|
| 365 | REMARK FILE_NAME : seed-4-6-0-2-2.crd
|
|---|
| 366 | REMARK CLUSTER_NUM : 15
|
|---|
| 367 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 368 | REMARK MEMBER_ENERGY : -362.185056
|
|---|
| 369 | REMARK MEMBER_SCORE : -362.185056
|
|---|
| 370 | REMARK SP-dG : 5.3079
|
|---|
| 371 | REMARK Polar : 144.3957
|
|---|
| 372 | REMARK Nonpolar : 4.8724
|
|---|
| 373 | REMARK Inter : 149.2681
|
|---|
| 374 | REMARK Polar15 : 221.4659
|
|---|
| 375 | REMARK RMSD : 9.0497
|
|---|
| 376 | ATOM 5380 MG1 LIG 1 5.514 0.288 1.391 1.00 1.19 LIG
|
|---|
| 377 | ATOM 5381 CA1 LIG 1 8.538 1.866 -9.003 1.00 1.37 LIG
|
|---|
| 378 | TER
|
|---|
| 379 | REMARK FILE_NAME : seed-1-7-1-0-3.crd
|
|---|
| 380 | REMARK CLUSTER_NUM : 16
|
|---|
| 381 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 382 | REMARK MEMBER_ENERGY : -360.628430
|
|---|
| 383 | REMARK MEMBER_SCORE : -360.628430
|
|---|
| 384 | REMARK SP-dG : 6.8992
|
|---|
| 385 | REMARK Polar : 141.3839
|
|---|
| 386 | REMARK Nonpolar : 23.6419
|
|---|
| 387 | REMARK Inter : 165.0258
|
|---|
| 388 | REMARK Polar15 : 235.7178
|
|---|
| 389 | REMARK RMSD : 3.6438
|
|---|
| 390 | ATOM 5380 MG1 LIG 1 5.514 0.289 1.391 1.00 1.19 LIG
|
|---|
| 391 | ATOM 5381 CA1 LIG 1 3.065 2.023 -2.590 1.00 1.37 LIG
|
|---|
| 392 | TER
|
|---|
| 393 | REMARK FILE_NAME : seed-2-1-0-2-2.crd
|
|---|
| 394 | REMARK CLUSTER_NUM : 17
|
|---|
| 395 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 396 | REMARK MEMBER_ENERGY : -355.415436
|
|---|
| 397 | REMARK MEMBER_SCORE : -355.415436
|
|---|
| 398 | REMARK SP-dG : 5.9090
|
|---|
| 399 | REMARK Polar : 140.7918
|
|---|
| 400 | REMARK Nonpolar : 13.5578
|
|---|
| 401 | REMARK Inter : 154.3497
|
|---|
| 402 | REMARK Polar15 : 224.7456
|
|---|
| 403 | REMARK RMSD : 22.9761
|
|---|
| 404 | ATOM 5380 MG1 LIG 1 -13.775 15.973 8.919 1.00 1.19 LIG
|
|---|
| 405 | ATOM 5381 CA1 LIG 1 -3.627 11.729 16.564 1.00 1.37 LIG
|
|---|
| 406 | TER
|
|---|
| 407 | REMARK FILE_NAME : seed-2-1-1-2-3.crd
|
|---|
| 408 | REMARK CLUSTER_NUM : 18
|
|---|
| 409 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 410 | REMARK MEMBER_ENERGY : -344.853750
|
|---|
| 411 | REMARK MEMBER_SCORE : -344.853750
|
|---|
| 412 | REMARK SP-dG : 6.5427
|
|---|
| 413 | REMARK Polar : 151.7338
|
|---|
| 414 | REMARK Nonpolar : 13.1776
|
|---|
| 415 | REMARK Inter : 164.9114
|
|---|
| 416 | REMARK Polar15 : 240.7782
|
|---|
| 417 | REMARK RMSD : 22.4045
|
|---|
| 418 | ATOM 5380 MG1 LIG 1 -3.351 11.935 16.812 1.00 1.19 LIG
|
|---|
| 419 | ATOM 5381 CA1 LIG 1 -14.050 16.109 8.715 1.00 1.37 LIG
|
|---|
| 420 | TER
|
|---|
| 421 | REMARK FILE_NAME : seed-4-0-0-3-0.crd
|
|---|
| 422 | REMARK CLUSTER_NUM : 19
|
|---|
| 423 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 424 | REMARK MEMBER_ENERGY : -343.201824
|
|---|
| 425 | REMARK MEMBER_SCORE : -343.201824
|
|---|
| 426 | REMARK SP-dG : 8.3225
|
|---|
| 427 | REMARK Polar : 181.1474
|
|---|
| 428 | REMARK Nonpolar : 12.9626
|
|---|
| 429 | REMARK Inter : 194.1100
|
|---|
| 430 | REMARK Polar15 : 284.6836
|
|---|
| 431 | REMARK RMSD : 27.4718
|
|---|
| 432 | ATOM 5380 MG1 LIG 1 -15.584 13.412 19.111 1.00 1.19 LIG
|
|---|
| 433 | ATOM 5381 CA1 LIG 1 -14.599 15.653 12.024 1.00 1.37 LIG
|
|---|
| 434 | TER
|
|---|
| 435 | REMARK FILE_NAME : seed-4-0-0-3-1.crd
|
|---|
| 436 | REMARK CLUSTER_NUM : 19
|
|---|
| 437 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 438 | REMARK MEMBER_ENERGY : -324.483133
|
|---|
| 439 | REMARK MEMBER_SCORE : -324.483133
|
|---|
| 440 | REMARK SP-dG : 9.5207
|
|---|
| 441 | REMARK Polar : 197.1499
|
|---|
| 442 | REMARK Nonpolar : 15.2757
|
|---|
| 443 | REMARK Inter : 212.4256
|
|---|
| 444 | REMARK Polar15 : 311.0006
|
|---|
| 445 | REMARK RMSD : 27.3175
|
|---|
| 446 | ATOM 5380 MG1 LIG 1 -14.182 14.095 19.517 1.00 1.19 LIG
|
|---|
| 447 | ATOM 5381 CA1 LIG 1 -14.599 15.653 12.024 1.00 1.37 LIG
|
|---|
| 448 | TER
|
|---|
| 449 | REMARK FILE_NAME : seed-3-1-0-3-1.crd
|
|---|
| 450 | REMARK CLUSTER_NUM : 20
|
|---|
| 451 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 452 | REMARK MEMBER_ENERGY : -336.714286
|
|---|
| 453 | REMARK MEMBER_SCORE : -336.714286
|
|---|
| 454 | REMARK SP-dG : 7.1544
|
|---|
| 455 | REMARK Polar : 156.4739
|
|---|
| 456 | REMARK Nonpolar : 16.5769
|
|---|
| 457 | REMARK Inter : 173.0508
|
|---|
| 458 | REMARK Polar15 : 251.2878
|
|---|
| 459 | REMARK RMSD : 22.9781
|
|---|
| 460 | ATOM 5380 MG1 LIG 1 -13.774 15.975 8.918 1.00 1.19 LIG
|
|---|
| 461 | ATOM 5381 CA1 LIG 1 -10.914 6.755 16.141 1.00 1.37 LIG
|
|---|
| 462 | TER
|
|---|
| 463 | REMARK FILE_NAME : seed-1-2-0-2-2.crd
|
|---|
| 464 | REMARK CLUSTER_NUM : 21
|
|---|
| 465 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 466 | REMARK MEMBER_ENERGY : -327.058376
|
|---|
| 467 | REMARK MEMBER_SCORE : -327.058376
|
|---|
| 468 | REMARK SP-dG : 17.4217
|
|---|
| 469 | REMARK Polar : 338.9812
|
|---|
| 470 | REMARK Nonpolar : 7.0411
|
|---|
| 471 | REMARK Inter : 346.0223
|
|---|
| 472 | REMARK Polar15 : 515.5129
|
|---|
| 473 | REMARK RMSD : 2.6632
|
|---|
| 474 | ATOM 5380 MG1 LIG 1 -0.138 -0.111 -0.791 1.00 1.19 LIG
|
|---|
| 475 | ATOM 5381 CA1 LIG 1 -0.774 -0.434 -0.178 1.00 1.37 LIG
|
|---|
| 476 | TER
|
|---|
| 477 | REMARK FILE_NAME : seed-3-3-0-1-3.crd
|
|---|
| 478 | REMARK CLUSTER_NUM : 22
|
|---|
| 479 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 480 | REMARK MEMBER_ENERGY : -320.713305
|
|---|
| 481 | REMARK MEMBER_SCORE : -320.713305
|
|---|
| 482 | REMARK SP-dG : 9.1739
|
|---|
| 483 | REMARK Polar : 206.2861
|
|---|
| 484 | REMARK Nonpolar : 5.7001
|
|---|
| 485 | REMARK Inter : 211.9863
|
|---|
| 486 | REMARK Polar15 : 315.1293
|
|---|
| 487 | REMARK RMSD : 1.8942
|
|---|
| 488 | ATOM 5380 MG1 LIG 1 5.514 0.288 1.391 1.00 1.19 LIG
|
|---|
| 489 | ATOM 5381 CA1 LIG 1 -0.772 -0.433 -0.178 1.00 1.37 LIG
|
|---|
| 490 | TER
|
|---|
| 491 | REMARK FILE_NAME : seed-1-2-1-2-3.crd
|
|---|
| 492 | REMARK CLUSTER_NUM : 22
|
|---|
| 493 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 494 | REMARK MEMBER_ENERGY : -318.938354
|
|---|
| 495 | REMARK MEMBER_SCORE : -318.938354
|
|---|
| 496 | REMARK SP-dG : 9.0176
|
|---|
| 497 | REMARK Polar : 194.6113
|
|---|
| 498 | REMARK Nonpolar : 11.6006
|
|---|
| 499 | REMARK Inter : 206.2118
|
|---|
| 500 | REMARK Polar15 : 303.5174
|
|---|
| 501 | REMARK RMSD : 3.4272
|
|---|
| 502 | ATOM 5380 MG1 LIG 1 7.713 0.876 1.888 1.00 1.19 LIG
|
|---|
| 503 | ATOM 5381 CA1 LIG 1 -0.775 -0.433 -0.178 1.00 1.37 LIG
|
|---|
| 504 | TER
|
|---|
| 505 | REMARK FILE_NAME : seed-3-1-0-1-2.crd
|
|---|
| 506 | REMARK CLUSTER_NUM : 23
|
|---|
| 507 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 508 | REMARK MEMBER_ENERGY : -319.854039
|
|---|
| 509 | REMARK MEMBER_SCORE : -319.854039
|
|---|
| 510 | REMARK SP-dG : 8.0854
|
|---|
| 511 | REMARK Polar : 176.3519
|
|---|
| 512 | REMARK Nonpolar : 13.5592
|
|---|
| 513 | REMARK Inter : 189.9111
|
|---|
| 514 | REMARK Polar15 : 278.0870
|
|---|
| 515 | REMARK RMSD : 22.9443
|
|---|
| 516 | ATOM 5380 MG1 LIG 1 -11.676 5.405 16.206 1.00 1.19 LIG
|
|---|
| 517 | ATOM 5381 CA1 LIG 1 -14.050 16.108 8.716 1.00 1.37 LIG
|
|---|
| 518 | TER
|
|---|
| 519 | REMARK FILE_NAME : seed-1-7-0-0-2.crd
|
|---|
| 520 | REMARK CLUSTER_NUM : 24
|
|---|
| 521 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 522 | REMARK MEMBER_ENERGY : -316.371425
|
|---|
| 523 | REMARK MEMBER_SCORE : -316.371425
|
|---|
| 524 | REMARK SP-dG : 9.3124
|
|---|
| 525 | REMARK Polar : 194.5230
|
|---|
| 526 | REMARK Nonpolar : 14.7732
|
|---|
| 527 | REMARK Inter : 209.2962
|
|---|
| 528 | REMARK Polar15 : 306.5577
|
|---|
| 529 | REMARK RMSD : 6.4042
|
|---|
| 530 | ATOM 5380 MG1 LIG 1 2.612 2.733 -1.855 1.00 1.19 LIG
|
|---|
| 531 | ATOM 5381 CA1 LIG 1 0.990 7.814 -2.900 1.00 1.37 LIG
|
|---|
| 532 | TER
|
|---|
| 533 | REMARK FILE_NAME : seed-1-7-0-1-1.crd
|
|---|
| 534 | REMARK CLUSTER_NUM : 25
|
|---|
| 535 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 536 | REMARK MEMBER_ENERGY : -314.580431
|
|---|
| 537 | REMARK MEMBER_SCORE : -314.580431
|
|---|
| 538 | REMARK SP-dG : 8.1262
|
|---|
| 539 | REMARK Polar : 192.0420
|
|---|
| 540 | REMARK Nonpolar : 3.8394
|
|---|
| 541 | REMARK Inter : 195.8814
|
|---|
| 542 | REMARK Polar15 : 291.9024
|
|---|
| 543 | REMARK RMSD : 11.3463
|
|---|
| 544 | ATOM 5380 MG1 LIG 1 9.769 6.885 -9.976 1.00 1.19 LIG
|
|---|
| 545 | ATOM 5381 CA1 LIG 1 0.987 7.811 -2.896 1.00 1.37 LIG
|
|---|
| 546 | TER
|
|---|
| 547 | REMARK FILE_NAME : seed-1-2-0-1-0.crd
|
|---|
| 548 | REMARK CLUSTER_NUM : 26
|
|---|
| 549 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 550 | REMARK MEMBER_ENERGY : -314.250857
|
|---|
| 551 | REMARK MEMBER_SCORE : -314.250857
|
|---|
| 552 | REMARK SP-dG : 8.2659
|
|---|
| 553 | REMARK Polar : 186.8176
|
|---|
| 554 | REMARK Nonpolar : 8.6966
|
|---|
| 555 | REMARK Inter : 195.5143
|
|---|
| 556 | REMARK Polar15 : 288.9231
|
|---|
| 557 | REMARK RMSD : 11.8739
|
|---|
| 558 | ATOM 5380 MG1 LIG 1 -10.678 -3.152 0.001 1.00 1.19 LIG
|
|---|
| 559 | ATOM 5381 CA1 LIG 1 5.594 -1.329 6.320 1.00 1.37 LIG
|
|---|
| 560 | TER
|
|---|
| 561 | REMARK FILE_NAME : seed-1-0-0-2-0.crd
|
|---|
| 562 | REMARK CLUSTER_NUM : 27
|
|---|
| 563 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 564 | REMARK MEMBER_ENERGY : -303.747442
|
|---|
| 565 | REMARK MEMBER_SCORE : -303.747442
|
|---|
| 566 | REMARK SP-dG : 9.0887
|
|---|
| 567 | REMARK Polar : 192.4483
|
|---|
| 568 | REMARK Nonpolar : 13.7510
|
|---|
| 569 | REMARK Inter : 206.1993
|
|---|
| 570 | REMARK Polar15 : 302.4234
|
|---|
| 571 | REMARK RMSD : 25.9766
|
|---|
| 572 | ATOM 5380 MG1 LIG 1 -13.775 15.975 8.919 1.00 1.19 LIG
|
|---|
| 573 | ATOM 5381 CA1 LIG 1 -16.532 10.046 18.563 1.00 1.37 LIG
|
|---|
| 574 | TER
|
|---|
| 575 | REMARK FILE_NAME : seed-3-1-1-2-3.crd
|
|---|
| 576 | REMARK CLUSTER_NUM : 28
|
|---|
| 577 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 578 | REMARK MEMBER_ENERGY : -302.903028
|
|---|
| 579 | REMARK MEMBER_SCORE : -302.903028
|
|---|
| 580 | REMARK SP-dG : 9.1773
|
|---|
| 581 | REMARK Polar : 196.6651
|
|---|
| 582 | REMARK Nonpolar : 11.9597
|
|---|
| 583 | REMARK Inter : 208.6248
|
|---|
| 584 | REMARK Polar15 : 306.9574
|
|---|
| 585 | REMARK RMSD : 22.2859
|
|---|
| 586 | ATOM 5380 MG1 LIG 1 0.824 14.331 17.113 1.00 1.19 LIG
|
|---|
| 587 | ATOM 5381 CA1 LIG 1 -8.578 16.460 11.991 1.00 1.37 LIG
|
|---|
| 588 | TER
|
|---|
| 589 | REMARK FILE_NAME : seed-4-0-0-2-0.crd
|
|---|
| 590 | REMARK CLUSTER_NUM : 29
|
|---|
| 591 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 592 | REMARK MEMBER_ENERGY : -298.095597
|
|---|
| 593 | REMARK MEMBER_SCORE : -298.095597
|
|---|
| 594 | REMARK SP-dG : 10.4085
|
|---|
| 595 | REMARK Polar : 219.6839
|
|---|
| 596 | REMARK Nonpolar : 10.0831
|
|---|
| 597 | REMARK Inter : 229.7670
|
|---|
| 598 | REMARK Polar15 : 339.6089
|
|---|
| 599 | REMARK RMSD : 26.0813
|
|---|
| 600 | ATOM 5380 MG1 LIG 1 -15.585 13.411 19.111 1.00 1.19 LIG
|
|---|
| 601 | ATOM 5381 CA1 LIG 1 -12.694 13.062 11.048 1.00 1.37 LIG
|
|---|
| 602 | TER
|
|---|
| 603 | REMARK FILE_NAME : seed-4-1-0-1-3.crd
|
|---|
| 604 | REMARK CLUSTER_NUM : 30
|
|---|
| 605 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 606 | REMARK MEMBER_ENERGY : -295.281316
|
|---|
| 607 | REMARK MEMBER_SCORE : -295.281316
|
|---|
| 608 | REMARK SP-dG : 11.1379
|
|---|
| 609 | REMARK Polar : 232.2235
|
|---|
| 610 | REMARK Nonpolar : 9.6811
|
|---|
| 611 | REMARK Inter : 241.9047
|
|---|
| 612 | REMARK Polar15 : 358.0164
|
|---|
| 613 | REMARK RMSD : 5.5360
|
|---|
| 614 | ATOM 5380 MG1 LIG 1 -0.137 -0.110 -0.791 1.00 1.19 LIG
|
|---|
| 615 | ATOM 5381 CA1 LIG 1 6.712 -0.123 1.693 1.00 1.37 LIG
|
|---|
| 616 | TER
|
|---|
| 617 | REMARK FILE_NAME : seed-1-1-1-2-2.crd
|
|---|
| 618 | REMARK CLUSTER_NUM : 31
|
|---|
| 619 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 620 | REMARK MEMBER_ENERGY : -295.213170
|
|---|
| 621 | REMARK MEMBER_SCORE : -295.213170
|
|---|
| 622 | REMARK SP-dG : 9.9666
|
|---|
| 623 | REMARK Polar : 221.4800
|
|---|
| 624 | REMARK Nonpolar : 4.2499
|
|---|
| 625 | REMARK Inter : 225.7300
|
|---|
| 626 | REMARK Polar15 : 336.4700
|
|---|
| 627 | REMARK RMSD : 4.8906
|
|---|
| 628 | ATOM 5380 MG1 LIG 1 5.818 -1.064 6.340 1.00 1.19 LIG
|
|---|
| 629 | ATOM 5381 CA1 LIG 1 -0.771 -0.431 -0.180 1.00 1.37 LIG
|
|---|
| 630 | TER
|
|---|
| 631 | REMARK FILE_NAME : seed-1-1-1-2-1.crd
|
|---|
| 632 | REMARK CLUSTER_NUM : 31
|
|---|
| 633 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 634 | REMARK MEMBER_ENERGY : -295.193776
|
|---|
| 635 | REMARK MEMBER_SCORE : -295.193776
|
|---|
| 636 | REMARK SP-dG : 9.9664
|
|---|
| 637 | REMARK Polar : 221.4994
|
|---|
| 638 | REMARK Nonpolar : 4.2353
|
|---|
| 639 | REMARK Inter : 225.7347
|
|---|
| 640 | REMARK Polar15 : 336.4844
|
|---|
| 641 | REMARK RMSD : 4.8919
|
|---|
| 642 | ATOM 5380 MG1 LIG 1 5.817 -1.065 6.341 1.00 1.19 LIG
|
|---|
| 643 | ATOM 5381 CA1 LIG 1 -0.773 -0.433 -0.180 1.00 1.37 LIG
|
|---|
| 644 | TER
|
|---|
| 645 | REMARK FILE_NAME : seed-4-6-0-0-2.crd
|
|---|
| 646 | REMARK CLUSTER_NUM : 32
|
|---|
| 647 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 648 | REMARK MEMBER_ENERGY : -293.796861
|
|---|
| 649 | REMARK MEMBER_SCORE : -293.796861
|
|---|
| 650 | REMARK SP-dG : 9.8838
|
|---|
| 651 | REMARK Polar : 217.5569
|
|---|
| 652 | REMARK Nonpolar : 5.9129
|
|---|
| 653 | REMARK Inter : 223.4698
|
|---|
| 654 | REMARK Polar15 : 332.2482
|
|---|
| 655 | REMARK RMSD : 6.1966
|
|---|
| 656 | ATOM 5380 MG1 LIG 1 5.515 0.288 1.393 1.00 1.19 LIG
|
|---|
| 657 | ATOM 5381 CA1 LIG 1 0.989 7.813 -2.900 1.00 1.37 LIG
|
|---|
| 658 | TER
|
|---|
| 659 | REMARK FILE_NAME : seed-3-1-0-1-3.crd
|
|---|
| 660 | REMARK CLUSTER_NUM : 33
|
|---|
| 661 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 662 | REMARK MEMBER_ENERGY : -291.193649
|
|---|
| 663 | REMARK MEMBER_SCORE : -291.193649
|
|---|
| 664 | REMARK SP-dG : 9.5574
|
|---|
| 665 | REMARK Polar : 213.4554
|
|---|
| 666 | REMARK Nonpolar : 5.1161
|
|---|
| 667 | REMARK Inter : 218.5715
|
|---|
| 668 | REMARK Polar15 : 325.2992
|
|---|
| 669 | REMARK RMSD : 22.4549
|
|---|
| 670 | ATOM 5380 MG1 LIG 1 -11.679 5.405 16.206 1.00 1.19 LIG
|
|---|
| 671 | ATOM 5381 CA1 LIG 1 -8.578 16.461 11.991 1.00 1.37 LIG
|
|---|
| 672 | TER
|
|---|
| 673 | REMARK FILE_NAME : seed-4-6-0-1-0.crd
|
|---|
| 674 | REMARK CLUSTER_NUM : 34
|
|---|
| 675 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 676 | REMARK MEMBER_ENERGY : -286.015123
|
|---|
| 677 | REMARK MEMBER_SCORE : -286.015123
|
|---|
| 678 | REMARK SP-dG : 10.2026
|
|---|
| 679 | REMARK Polar : 221.0824
|
|---|
| 680 | REMARK Nonpolar : 7.0021
|
|---|
| 681 | REMARK Inter : 228.0845
|
|---|
| 682 | REMARK Polar15 : 338.6257
|
|---|
| 683 | REMARK RMSD : 7.5831
|
|---|
| 684 | ATOM 5380 MG1 LIG 1 1.144 7.440 -2.545 1.00 1.19 LIG
|
|---|
| 685 | ATOM 5381 CA1 LIG 1 6.713 -0.122 1.693 1.00 1.37 LIG
|
|---|
| 686 | TER
|
|---|
| 687 | REMARK FILE_NAME : seed-4-6-0-0-0.crd
|
|---|
| 688 | REMARK CLUSTER_NUM : 34
|
|---|
| 689 | REMARK CLUSTER_MEMBER : 2
|
|---|
| 690 | REMARK MEMBER_ENERGY : -280.400558
|
|---|
| 691 | REMARK MEMBER_SCORE : -280.400558
|
|---|
| 692 | REMARK SP-dG : 11.1534
|
|---|
| 693 | REMARK Polar : 230.1166
|
|---|
| 694 | REMARK Nonpolar : 11.2083
|
|---|
| 695 | REMARK Inter : 241.3249
|
|---|
| 696 | REMARK Polar15 : 356.3832
|
|---|
| 697 | REMARK RMSD : 6.7255
|
|---|
| 698 | ATOM 5380 MG1 LIG 1 0.291 5.381 -1.927 1.00 1.19 LIG
|
|---|
| 699 | ATOM 5381 CA1 LIG 1 6.713 -0.122 1.693 1.00 1.37 LIG
|
|---|
| 700 | TER
|
|---|
| 701 | REMARK FILE_NAME : seed-1-1-0-2-0.crd
|
|---|
| 702 | REMARK CLUSTER_NUM : 35
|
|---|
| 703 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 704 | REMARK MEMBER_ENERGY : -281.277855
|
|---|
| 705 | REMARK MEMBER_SCORE : -281.277855
|
|---|
| 706 | REMARK SP-dG : 10.9758
|
|---|
| 707 | REMARK Polar : 232.5735
|
|---|
| 708 | REMARK Nonpolar : 7.7416
|
|---|
| 709 | REMARK Inter : 240.3150
|
|---|
| 710 | REMARK Polar15 : 356.6018
|
|---|
| 711 | REMARK RMSD : 6.5716
|
|---|
| 712 | ATOM 5380 MG1 LIG 1 -0.137 -0.111 -0.791 1.00 1.19 LIG
|
|---|
| 713 | ATOM 5381 CA1 LIG 1 5.593 -1.329 6.321 1.00 1.37 LIG
|
|---|
| 714 | TER
|
|---|
| 715 | REMARK FILE_NAME : seed-4-6-0-2-3.crd
|
|---|
| 716 | REMARK CLUSTER_NUM : 36
|
|---|
| 717 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 718 | REMARK MEMBER_ENERGY : -267.824291
|
|---|
| 719 | REMARK MEMBER_SCORE : -267.824291
|
|---|
| 720 | REMARK SP-dG : 12.6221
|
|---|
| 721 | REMARK Polar : 236.6213
|
|---|
| 722 | REMARK Nonpolar : 22.5252
|
|---|
| 723 | REMARK Inter : 259.1466
|
|---|
| 724 | REMARK Polar15 : 377.4573
|
|---|
| 725 | REMARK RMSD : 6.6053
|
|---|
| 726 | ATOM 5380 MG1 LIG 1 1.143 7.439 -2.547 1.00 1.19 LIG
|
|---|
| 727 | ATOM 5381 CA1 LIG 1 3.066 2.023 -2.590 1.00 1.37 LIG
|
|---|
| 728 | TER
|
|---|
| 729 | REMARK FILE_NAME : seed-3-1-0-2-3.crd
|
|---|
| 730 | REMARK CLUSTER_NUM : 37
|
|---|
| 731 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 732 | REMARK MEMBER_ENERGY : -267.213122
|
|---|
| 733 | REMARK MEMBER_SCORE : -267.213122
|
|---|
| 734 | REMARK SP-dG : 11.3006
|
|---|
| 735 | REMARK Polar : 242.3514
|
|---|
| 736 | REMARK Nonpolar : 4.8486
|
|---|
| 737 | REMARK Inter : 247.2000
|
|---|
| 738 | REMARK Polar15 : 368.3757
|
|---|
| 739 | REMARK RMSD : 21.7385
|
|---|
| 740 | ATOM 5380 MG1 LIG 1 -11.675 5.406 16.206 1.00 1.19 LIG
|
|---|
| 741 | ATOM 5381 CA1 LIG 1 -3.625 11.731 16.564 1.00 1.37 LIG
|
|---|
| 742 | TER
|
|---|
| 743 | REMARK FILE_NAME : seed-1-2-1-0-0.crd
|
|---|
| 744 | REMARK CLUSTER_NUM : 38
|
|---|
| 745 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 746 | REMARK MEMBER_ENERGY : -261.582019
|
|---|
| 747 | REMARK MEMBER_SCORE : -261.582019
|
|---|
| 748 | REMARK SP-dG : 11.7146
|
|---|
| 749 | REMARK Polar : 236.6738
|
|---|
| 750 | REMARK Nonpolar : 12.8981
|
|---|
| 751 | REMARK Inter : 249.5719
|
|---|
| 752 | REMARK Polar15 : 367.9088
|
|---|
| 753 | REMARK RMSD : 7.3243
|
|---|
| 754 | ATOM 5380 MG1 LIG 1 -3.524 3.240 -0.706 1.00 1.19 LIG
|
|---|
| 755 | ATOM 5381 CA1 LIG 1 6.713 -0.121 1.693 1.00 1.37 LIG
|
|---|
| 756 | TER
|
|---|
| 757 | REMARK FILE_NAME : seed-4-6-1-0-2.crd
|
|---|
| 758 | REMARK CLUSTER_NUM : 39
|
|---|
| 759 | REMARK CLUSTER_MEMBER : 1
|
|---|
| 760 | REMARK MEMBER_ENERGY : -221.712796
|
|---|
| 761 | REMARK MEMBER_SCORE : -221.712796
|
|---|
| 762 | REMARK SP-dG : 14.9895
|
|---|
| 763 | REMARK Polar : 303.0193
|
|---|
| 764 | REMARK Nonpolar : 4.5951
|
|---|
| 765 | REMARK Inter : 307.6144
|
|---|
| 766 | REMARK Polar15 : 459.1240
|
|---|
| 767 | REMARK RMSD : 5.8265
|
|---|
| 768 | ATOM 5380 MG1 LIG 1 1.144 7.441 -2.547 1.00 1.19 LIG
|
|---|
| 769 | ATOM 5381 CA1 LIG 1 -0.773 -0.432 -0.180 1.00 1.37 LIG
|
|---|
| 770 | TER
|
|---|
![[ChimeraX Issue Tracking System]](/trac/ChimeraX/chrome/site/ChimeraX-icon.svg){kind=icon}
