31003A-179400_20150225_KB_ 25Oxysterol_19_2_1 raw data docking calculation Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock1 -GOLD- 1251518553D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.4162 13.8019 16.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9515 13.5896 15.9620 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1490 14.8959 16.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 16.1555 15.9939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2559 16.1267 15.1184 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0880 14.8311 15.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6368 17.2301 16.7225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 18.5366 16.7367 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3384 18.6831 15.5519 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1821 17.3851 15.4001 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2625 19.8998 15.6931 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2487 20.0818 14.5115 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1589 18.8389 14.5452 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3531 17.5367 14.3929 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5931 21.2563 15.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6979 22.2515 15.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9095 21.4428 14.9216 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8753 13.0373 14.6456 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7768 16.1162 13.6428 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7260 18.8143 14.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5544 20.2083 13.1328 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0167 18.5960 17.9970 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8618 19.7544 16.6070 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7440 22.2263 13.8600 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5746 21.2470 15.7766 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2811 23.5983 14.3629 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9544 21.4088 13.3817 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3029 23.5138 15.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7867 24.9030 15.9469 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7964 25.6462 16.8692 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6603 17.2211 16.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5883 25.8688 16.1365 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4579 24.7679 18.0777 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3294 27.0018 17.3400 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9629 12.8549 16.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5015 14.1299 17.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5158 12.8443 16.6372 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6000 14.8830 17.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3982 14.9383 15.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3412 14.3411 14.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0543 15.0739 15.8551 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7575 17.1841 17.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6202 19.3451 16.7038 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9061 18.8654 13.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7174 18.8031 15.4900 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0432 16.6922 14.5037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9892 17.4896 13.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 21.4369 16.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7478 21.3557 15.1343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3039 22.9481 14.7147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9904 22.8240 16.3479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9409 12.8356 14.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5863 15.8736 12.9466 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9858 15.3773 13.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 17.0931 13.3297 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9021 19.3614 12.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9364 21.1091 13.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2936 20.2577 12.3266 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6162 17.8349 18.0515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1178 22.4202 12.9802 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4335 24.1905 14.7322 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7075 24.1643 13.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6605 20.6588 12.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4072 20.8493 14.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7155 22.0513 12.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1708 22.9339 15.1848 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8487 23.0009 16.3593 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9893 25.5105 15.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7394 24.7782 16.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7885 26.4770 15.4045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6637 24.0532 17.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1302 25.3683 18.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3259 24.1720 18.3819 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5885 27.6479 16.4953 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6012 27.5201 17.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2239 26.8731 17.9610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 55.4848 > -21.1779 > -15.8399 > 42.1108 > 0.0000 > 0.7926 > -33.8077 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score L1 H 32 70 P1 1128 0.40 > -21.1779 > -15.8399 > 57.9023 > 0.0000 > 0.7926 > -33.8077 > [ 7623 707 706 703 ] final 91.96 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 79.06 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 154.26 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -39.92 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 44.84 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 163.19 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 160.83 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 61.65 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -2.86 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 144.50 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -167.08 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -84.03 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -55.60 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -150.84 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.8451 7.3053 10.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4363 12.2293 12.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.8570 12.1696 6.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.0131 15.5399 13.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.6800 22.3294 10.6418 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2586 21.5910 13.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.7743 28.1190 13.6434 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.3112 18.7140 14.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.3724 20.9782 8.2431 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.6822 15.8870 8.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.7876 11.5965 20.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.2687 10.5373 21.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.8953 17.1899 15.6450 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6849 17.9614 14.9069 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.1645 7.7848 11.8103 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.1795 7.7659 10.1775 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.3376 11.6980 10.8839 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.9322 13.2765 10.9878 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.9898 10.8249 6.7076 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.0916 11.9998 7.8371 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.0445 17.1601 13.6503 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -3.9217 16.2853 12.8498 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.3112 23.8303 11.1510 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.3424 23.6190 9.9026 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0534 22.9787 14.1837 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.1853 23.0047 12.5562 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.1563 28.0534 13.4827 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.0524 28.9007 12.4122 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.0876 19.1600 13.5118 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.3699 20.1489 13.7222 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.9392 22.3329 7.5418 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.7435 20.9224 7.3684 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.9664 17.4354 7.6472 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 2.0932 16.2900 7.3559 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.9876 11.9785 22.0436 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0733 11.0204 21.2888 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.3953 8.9833 21.3153 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -4.0625 10.1672 20.4098 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -1.7188 17.1001 14.5245 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.9724 18.4941 15.3363 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.3668 18.8823 14.6565 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.3181 17.2800 14.3451 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock5 -GOLD- 1251518593D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 4.8758 15.2738 14.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6019 14.6014 16.0152 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6232 15.0199 17.0831 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3616 16.3097 16.7717 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5945 17.4059 16.0186 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8470 16.8032 14.7831 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6530 16.4386 17.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4870 17.6577 16.9123 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6374 18.9028 16.5800 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5736 18.5445 15.5032 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4859 20.0911 16.1087 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6620 21.3620 15.7798 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7653 20.9695 14.5898 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8404 19.7893 14.9364 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5596 20.5863 17.0614 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8742 21.9990 16.5632 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8273 22.3652 15.4753 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2732 14.9321 16.4262 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5516 17.9853 17.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1227 19.1884 17.5047 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8014 21.8713 16.9626 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3905 17.3193 15.8671 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0027 19.7817 15.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5120 23.8932 15.4192 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2612 22.0878 14.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 24.7972 15.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6014 24.2356 14.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6249 26.1940 15.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9078 27.0267 15.7846 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7774 28.4728 16.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1358 18.1260 14.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5820 29.0376 15.7637 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6361 28.4576 17.8347 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9571 29.3590 15.9018 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1245 14.9637 13.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8525 14.9511 14.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 13.5128 15.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3558 14.2074 17.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1338 15.1213 18.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8001 17.1336 14.7845 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2632 17.1881 13.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1636 15.6147 17.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0751 17.8458 17.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1375 21.8032 14.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3824 20.6953 13.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2892 19.5092 14.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0885 20.1524 15.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4523 19.9531 17.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1959 20.6182 18.0948 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8355 22.6833 17.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8842 22.0294 16.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0867 14.4359 17.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 18.6219 16.5108 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9910 17.1949 17.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0197 18.6120 17.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1429 21.1015 17.3732 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4132 22.2373 17.7934 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1557 22.6977 16.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8694 16.9474 15.1379 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9751 24.1845 16.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0133 24.9381 14.2489 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6400 24.2878 15.7538 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6085 25.3108 14.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5602 23.9829 14.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9185 23.7132 13.3207 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3889 26.1081 16.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7974 26.7190 15.4388 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2062 27.0419 14.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7072 26.5195 16.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6191 28.9427 14.7966 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5057 27.9838 18.3045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7370 27.9184 18.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5889 29.4779 18.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9024 28.9812 16.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0411 29.4372 14.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8156 30.3846 16.2628 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 52.8420 > -17.7954 > -16.0918 > 40.1017 > 0.0000 > 1.5656 > -30.0238 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score L1 H 18 52 P1 7457 0.03 L1 H 32 70 P1 1128 0.69 > -17.7954 > -16.0918 > 55.1398 > 0.0000 > 1.5656 > -30.0238 > [ 7623 707 706 703 ] final -168.05 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 106.29 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -124.98 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 50.87 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -72.45 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 68.27 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -79.46 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -158.03 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 81.37 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 73.68 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final 177.24 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -118.55 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 148.51 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -122.75 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.8887 7.6633 10.0705 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.3816 12.6624 12.0695 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.4578 12.4123 7.5306 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.0131 15.8358 12.9688 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.2986 23.7904 11.1678 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.0811 22.5874 14.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.0570 28.8951 12.4167 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.0963 20.1817 13.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.4102 20.5618 7.6716 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.4501 16.9428 7.9670 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.6377 11.7427 20.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1056 10.0401 21.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.4986 17.6351 14.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.5664 17.5382 14.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 0.8903 7.3237 11.3099 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.4027 7.8665 11.6010 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.1567 11.4988 11.2370 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.1682 13.0395 10.6959 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.7018 11.6287 6.1254 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.7814 10.9515 7.2919 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.2854 15.8818 13.9823 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.6878 17.2656 13.3541 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3318 23.6598 9.9173 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.7059 22.3182 10.6066 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1326 23.3005 12.8345 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2849 21.6795 12.9613 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 10.7769 28.1168 13.6513 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.1542 28.0558 13.4790 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.5457 18.9480 14.4991 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.1282 18.8828 13.6911 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.2200 21.5337 8.2074 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.4177 22.1409 7.2782 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.9254 17.0536 7.2892 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.3680 15.6086 7.8068 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.2001 11.8721 22.1426 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0119 10.9795 21.0422 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.6868 9.0217 20.8394 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.9353 10.6295 20.6979 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.4156 18.3528 15.6845 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.6822 16.7930 15.2812 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.7905 18.9684 14.8068 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.0137 17.6202 14.3114 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock3 -GOLD- 1251518573D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.0763 13.9922 16.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6616 13.8260 15.7757 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9025 15.1608 15.7490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7947 16.3891 15.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1551 16.3027 15.0788 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8968 14.9831 15.4750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3862 17.4866 16.4506 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1490 18.7670 16.5431 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2753 18.8609 15.4919 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0834 17.5320 15.4632 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2179 20.0465 15.7371 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3528 20.1758 14.6895 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2050 18.9024 14.8527 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3780 17.6270 14.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5874 21.4275 15.7674 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7653 22.3777 15.5378 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0054 21.5189 15.1661 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7335 13.2566 14.4664 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8680 16.2863 13.5542 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 18.9997 14.5200 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8449 20.3054 13.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6415 18.8227 17.8764 O 0 0 0 0 0 0 0 0 0 0 0 0 7.6900 19.8943 16.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9966 22.2564 14.2116 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5484 21.3131 16.1012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5903 23.5676 14.8048 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1785 21.3541 13.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6573 23.3624 15.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7771 24.5814 16.8153 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1976 25.8790 16.0921 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4265 17.3664 16.4971 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1434 26.2523 15.2004 O 0 0 0 0 0 0 0 0 0 0 0 0 12.3700 27.0069 17.1141 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4813 25.7119 15.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5943 13.0255 16.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0398 14.3330 17.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 13.1069 16.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2366 15.1818 16.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2617 15.2173 14.8605 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2508 14.4701 14.5712 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8050 15.1989 16.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4316 17.4812 16.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4497 19.6003 16.4072 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0481 18.8905 14.1581 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6368 18.8615 15.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0169 16.7607 14.8198 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1468 17.5770 13.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0886 21.6368 16.7189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 21.5458 14.9734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4956 23.0762 14.7393 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9632 22.9531 16.4482 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8258 13.0454 14.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0743 15.5798 13.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5499 17.2684 13.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7462 15.9818 12.9755 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1902 19.4824 12.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2814 21.2298 13.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6818 20.3085 12.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8970 19.7413 18.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4743 22.5214 13.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7748 24.1446 15.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9950 24.1941 14.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8912 20.6312 13.0511 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5219 20.7591 14.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0186 21.9409 13.4368 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6298 23.1874 15.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4025 22.4794 16.4843 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4954 24.3530 17.6131 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8013 24.7432 17.2926 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3612 26.4720 15.7350 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5611 27.9634 16.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1987 26.8050 17.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4552 27.1437 17.7019 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2840 25.2686 15.8728 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3136 25.0901 14.3892 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8295 26.6802 14.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 52.4488 > -17.7924 > -16.1340 > 40.8188 > 0.0000 > 0.2256 > -30.0238 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 32 0.10 L1 H 18 52 P1 705 0.01 > -17.7924 > -16.1340 > 56.1259 > 0.0000 > 0.2256 > -30.0238 > [ 7623 707 706 703 ] final -85.28 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 28.79 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -175.21 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -175.89 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 113.02 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -37.66 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 135.18 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 147.36 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 79.68 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 114.86 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -23.47 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 2.55 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -42.93 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -138.94 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.6076 7.9336 11.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.7831 11.5954 11.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.8112 12.4421 6.8194 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.8561 17.2406 13.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.2910 22.8000 9.9298 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1034 23.3982 13.0409 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.4753 27.9321 13.8634 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.6865 19.8574 14.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.3897 20.5519 7.6874 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.4364 16.2967 8.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 5.0502 11.1564 21.6476 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.9371 10.6132 20.6877 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.9102 17.3749 15.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6599 17.7736 14.8643 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.3291 7.4628 10.1514 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.2399 7.4552 11.7819 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.4023 12.4173 10.5376 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.5182 13.1957 11.6685 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.2609 10.9920 6.3268 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.8665 11.5583 7.8068 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -3.9454 16.0286 12.8967 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.1788 15.7042 13.9166 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.2476 22.7756 11.1784 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.7907 24.1997 10.5922 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.2883 21.8048 12.7674 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.1067 22.3586 14.2928 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.0573 28.2787 13.1441 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.4525 28.8636 12.5293 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.8280 18.4983 14.3232 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.2514 19.6591 13.3300 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.2204 21.5607 8.2005 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.4379 22.1239 7.2693 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.4068 17.4340 7.4505 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.9004 15.8789 7.5185 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.0756 11.3682 20.3618 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 3.7138 12.0740 21.7892 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1071 10.0587 21.9728 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.6776 9.0154 20.8536 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -1.8481 16.9467 14.5794 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.8281 18.4611 15.1902 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.5396 18.9454 14.7229 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.1705 17.4061 14.3216 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock7 -GOLD- 1251519 13D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.1614 13.7036 16.1956 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6923 13.5905 15.8182 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9632 14.9349 15.9585 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8792 16.1459 15.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1490 16.0845 15.1055 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9030 14.7328 15.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5716 17.2057 16.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3666 18.4671 16.8203 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3686 18.6103 15.6549 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1403 17.2746 15.4545 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3575 19.7652 15.8617 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3691 19.9433 14.7012 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2075 18.6505 14.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3321 17.4041 14.4690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7635 21.1503 16.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9274 22.0963 15.7416 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0994 21.2451 15.1800 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6039 13.1025 14.4774 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6911 16.1668 13.6253 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7775 18.8159 14.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7027 20.1701 13.3216 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0077 18.4331 18.0896 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9345 19.5456 16.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9916 22.0264 14.1647 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7401 20.9741 16.0330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5550 23.3680 14.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1904 21.1819 13.7045 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4889 23.2277 15.9272 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1160 24.5715 16.3283 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2118 25.4402 17.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5945 17.0404 16.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9701 25.6430 16.5486 O 0 0 0 0 0 0 0 0 0 0 0 0 10.9159 24.6959 18.5347 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8217 26.8106 17.5342 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6553 12.7318 16.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2501 13.9796 17.2538 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2059 12.8419 16.4539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4008 14.9109 16.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2274 15.0553 15.1539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1417 14.2718 14.3671 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8747 14.8997 15.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6821 17.1813 17.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6740 19.3169 16.8153 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9663 18.6699 13.9036 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7496 18.5411 15.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9721 16.5178 14.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9808 17.4236 13.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3799 21.3071 17.0597 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9350 21.3280 15.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5839 22.8467 15.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2390 22.6114 16.6564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6626 12.9591 14.2793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3607 17.1736 13.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4970 15.8994 12.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8422 15.5058 13.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0054 19.3737 13.0489 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1393 21.1079 13.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4547 20.2109 12.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2961 19.3361 18.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4002 22.2611 13.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7119 23.9969 15.0331 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0650 23.9192 13.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8976 20.4612 12.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5976 20.5872 14.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9864 21.8105 13.2916 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2947 22.5284 15.6960 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9243 22.8257 16.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3773 25.1283 15.4193 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0526 24.3639 16.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3965 26.1783 17.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0908 23.9863 18.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6511 25.3873 19.3413 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7829 24.1052 18.8519 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7683 26.7183 18.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9922 27.3857 16.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1362 27.4147 18.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 51.1052 > -18.8710 > -16.6866 > 41.1920 > 0.0000 > 0.0000 > -30.0238 > -18.8710 > -16.6866 > 56.6391 > 0.0000 > 0.0000 > -30.0238 > [ 7623 707 706 703 ] final -130.36 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 41.33 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 111.18 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -26.23 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -136.66 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 139.86 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 172.75 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 128.22 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -165.68 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 10.28 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -158.30 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 65.12 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -0.24 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -131.18 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.3851 7.8444 10.3648 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.6759 11.7115 11.9279 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.6704 11.5739 6.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.8508 15.4435 13.6803 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.8929 24.1818 10.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2210 21.6613 13.7290 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.8636 28.2244 13.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7528 19.6105 14.2486 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.4947 22.0610 7.2451 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.1750 17.4588 7.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.8883 11.5120 20.4178 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -4.0313 9.6963 20.3780 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.7132 18.0215 15.8233 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6233 17.6569 14.8312 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 0.8844 7.3126 10.7009 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.9088 7.6953 11.9136 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.4232 12.2155 10.5731 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.6053 13.2805 11.5023 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.7733 10.9836 7.3457 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.4959 12.4409 7.4891 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.1828 17.0339 13.7745 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -3.9469 16.5086 12.8454 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.2328 22.6652 9.9899 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.2064 22.9186 11.2345 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0453 23.2661 13.9333 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2313 22.6466 12.4339 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.2611 27.9669 13.6235 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.8577 28.8811 12.4091 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.5608 18.5064 14.1595 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.4519 19.8997 13.3148 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.3263 20.5198 7.7395 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.2263 21.6451 8.1757 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 2.0266 16.0774 7.4252 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.5368 16.0653 8.0938 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.8775 12.0239 21.9624 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0821 11.0601 21.4271 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.4950 10.7930 21.4540 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.1948 9.2045 21.6843 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.3669 16.6927 14.9501 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.5077 18.0640 14.7311 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.6586 18.9656 14.7644 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.0883 17.5034 14.3134 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock4 -GOLD- 1251518583D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.5180 16.1220 17.4270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7557 15.2126 16.2312 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7675 15.9982 14.9117 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0195 17.4871 15.0719 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9587 17.9333 16.2016 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5840 17.2180 17.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 18.3572 14.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5762 19.8396 14.2823 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8254 20.2690 15.0808 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8775 19.5019 16.4330 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8787 21.7821 15.3300 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1294 22.2466 16.1187 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0076 21.5823 17.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9625 20.0476 17.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8637 22.6787 14.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4026 24.0163 14.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9170 23.7988 16.0673 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9936 14.5239 16.4232 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3927 17.5127 15.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6964 19.9850 14.4791 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4702 21.8589 15.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3718 20.3577 14.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9911 22.0495 15.9267 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1084 24.7360 16.4410 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0858 24.0449 16.7458 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8238 26.2480 16.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5110 24.5724 17.9151 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0692 27.1099 15.9582 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7498 28.6114 16.0164 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8928 29.5147 15.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9159 19.7052 16.9313 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2409 29.0868 14.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4048 30.9639 15.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 13.1455 29.4372 16.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5263 15.5338 18.3527 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5256 16.5832 17.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9753 14.4440 16.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7907 15.8548 14.4309 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5202 15.5852 14.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4843 16.7836 17.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2137 17.9373 18.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7083 17.9917 13.4957 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6575 20.2019 13.2508 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8446 21.8493 18.1532 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0995 21.9309 18.0132 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7969 19.6409 18.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9567 19.7057 17.1005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8598 22.7909 13.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5100 22.2857 13.3115 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1995 24.3489 13.9450 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6060 24.7677 14.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0642 13.8486 15.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7750 18.1137 14.9532 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1062 17.6243 16.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4319 16.4721 15.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5603 20.7852 15.2638 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6094 22.3554 14.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3188 22.1388 16.0801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6314 19.9206 14.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9830 24.4664 15.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3218 26.6524 17.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1186 26.3711 15.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1589 25.3923 18.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0879 23.6591 18.0721 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6328 24.5551 18.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4890 26.8862 14.9756 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8274 26.8730 16.7126 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4980 28.8824 17.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8555 28.7932 15.4052 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9691 29.6488 13.8696 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1053 31.3385 16.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5515 31.0604 14.7363 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2062 31.6244 15.0655 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9057 30.1569 16.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9081 29.6166 17.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5850 28.4334 16.3430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 50.0293 > -16.4591 > -15.7896 > 32.4215 > 0.0000 > 7.6746 > -30.0238 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1078 8608 L1 22 0.94 P1 H 1128 8663 L1 32 1.00 L1 H 18 52 P1 720 0.90 L1 H 22 59 P1 1172 1.00 > -16.4591 > -15.7896 > 44.5796 > 0.0000 > 7.6746 > -30.0238 > [ 7623 707 706 703 ] final 79.21 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 70.99 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 98.41 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -16.71 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -114.97 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 126.02 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -173.11 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 6.37 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 9.57 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 161.24 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final 111.02 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 33.81 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -100.19 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -179.99 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.8650 7.3154 11.1937 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4735 12.1040 12.1140 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.5700 11.3915 6.1261 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.7311 15.4059 13.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.6674 24.1701 10.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1938 21.7712 13.9240 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.9209 28.3565 13.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.5405 18.5170 14.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.4868 20.8143 8.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.8921 15.7253 7.9953 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.5966 12.0860 21.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -4.0540 10.1990 20.4247 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.5920 16.7449 15.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.5854 18.4188 14.9598 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.3243 7.8399 11.6870 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.9997 7.7007 10.0927 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.3739 11.7900 10.7954 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.8585 13.3107 11.0925 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.7639 11.1113 7.5118 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.6065 12.4969 7.3199 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.2619 16.9219 13.8498 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -3.9884 16.6584 12.8622 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3468 22.9779 9.8675 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.3194 22.6177 11.0847 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0498 23.3814 13.7377 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2541 22.4206 12.4331 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.4261 27.8862 13.7655 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.6349 28.8288 12.4484 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.4745 19.9200 13.3169 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.7592 19.5874 14.2684 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.7702 22.3179 7.6553 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.7973 21.1025 7.2888 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.7431 17.3296 7.7668 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 2.1051 16.5586 7.3007 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.9776 11.2657 21.8448 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.2757 11.2402 20.3706 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.2542 10.5154 21.8060 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.4127 8.9758 21.2853 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -1.4799 17.7718 14.5842 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.5167 18.2705 15.7431 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.0344 18.5843 14.4960 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.7506 17.1174 14.4523 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock9 -GOLD- 1251519 43D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.4592 16.4941 17.3978 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 15.5460 16.2291 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7323 16.2954 14.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0306 17.7792 15.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9714 18.2247 16.1425 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5589 17.5579 17.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4473 18.6467 14.1647 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6728 20.1229 14.1576 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9264 20.5329 14.9593 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9387 19.8008 16.3317 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0261 22.0496 15.1693 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2825 22.4944 15.9603 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1240 21.8715 17.3607 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0302 20.3368 17.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0537 22.9133 13.9208 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6301 24.2460 14.4048 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1212 24.0508 15.8657 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8931 14.8231 16.4538 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3955 17.7473 15.7537 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7943 20.2051 14.3756 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6173 22.0461 15.3152 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4798 20.6940 14.6810 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1412 22.3612 15.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3382 24.9587 16.2287 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2911 24.3414 16.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0458 26.4839 16.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8336 24.6892 17.6584 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2852 27.3682 15.9300 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9195 28.8570 15.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0389 29.7381 15.2354 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9788 20.0481 16.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3222 29.2653 13.9155 O 0 0 0 0 0 0 0 0 0 0 0 0 11.5508 31.1856 15.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3320 29.6844 16.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4383 15.9307 18.3386 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4833 16.9847 17.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8759 14.8021 16.2018 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7566 16.1708 14.4013 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4786 15.8404 14.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4396 17.1069 17.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2041 18.3081 18.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7540 18.2837 13.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7772 20.4548 13.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9620 22.1285 18.0129 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2221 22.2625 17.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8404 19.9625 18.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0160 19.9552 17.0181 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0587 23.0465 13.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6956 22.4788 13.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4448 24.5348 13.7332 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8585 25.0222 14.3661 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9400 14.1155 15.7883 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8128 18.3243 14.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0994 17.8422 16.5874 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4019 16.7021 15.4273 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6757 20.9651 15.1638 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7817 22.5096 14.3371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4678 22.3180 15.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 21.6068 14.3567 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1711 24.7337 15.5509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5542 26.8119 17.0449 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3295 26.6717 15.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4163 23.7626 17.7104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0004 24.5529 18.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4675 25.5049 18.0216 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8103 27.0822 15.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9678 27.2202 16.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6500 29.2251 16.8287 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0257 28.9465 15.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0420 29.8076 13.5501 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3022 31.5946 16.1074 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6649 31.2627 14.4826 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3354 31.8303 14.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0848 30.3759 15.6613 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1489 29.9188 17.1070 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7561 28.6733 16.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 48.4199 > -16.6861 > -16.3946 > 33.7746 > 0.0000 > 5.0367 > -30.0238 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 32 1.00 P1 H 1172 8707 L1 22 0.77 L1 H 18 52 P1 720 0.72 L1 H 22 59 P1 1078 0.02 > -16.6861 > -16.3946 > 46.4401 > 0.0000 > 5.0367 > -30.0238 > [ 7623 707 706 703 ] final 150.97 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 146.77 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 127.85 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 139.84 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -95.92 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -120.61 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -169.48 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 139.91 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -88.04 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -70.36 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -125.85 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -35.86 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 13.52 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -153.55 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.2804 7.4484 10.1868 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.5105 13.1732 11.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.7742 11.8174 6.1827 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.3073 17.1109 13.0643 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.4812 24.0527 10.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2603 22.3148 12.4583 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.9266 28.3907 13.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7230 19.7667 14.1435 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.5024 22.1794 7.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 2.0767 16.6927 7.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.3205 11.2188 20.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.6552 10.8299 21.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.5812 18.1962 15.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6852 18.0048 14.9150 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.2896 7.4733 11.8139 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.6161 7.9333 10.9799 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.7984 11.5739 11.7769 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3967 12.4499 10.5354 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.8257 10.8684 7.1035 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.3390 12.3109 7.6712 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.2785 15.4914 13.2212 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3985 16.3720 14.0190 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3807 23.2871 9.8412 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.4731 22.4268 10.8913 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1825 21.8353 14.0114 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.0545 23.4192 13.6355 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.4744 27.8700 13.7964 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.5809 28.8106 12.4658 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.7210 18.4902 14.2640 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.3217 19.7586 13.3162 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.8014 21.4571 7.1982 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.7504 20.5885 8.0968 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.0093 15.6638 7.9569 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.6461 17.2503 7.8249 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.5694 12.0863 21.5395 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.9549 11.2929 21.8823 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1137 9.4488 21.8595 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.9548 9.4069 20.4604 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.5283 16.7132 15.1068 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.4792 17.8675 14.6234 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.3299 18.8628 14.6412 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.3546 17.2558 14.3522 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock8 -GOLD- 1251519 23D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.3666 16.3623 17.4009 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6898 15.4035 16.2652 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7901 16.1312 14.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0248 17.6273 15.0286 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8820 18.1283 16.1998 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4181 17.4693 17.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4588 18.4569 14.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6286 19.9403 14.1082 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8180 20.4123 14.9714 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7792 19.7049 16.3562 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8484 21.9350 15.1573 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0398 22.4417 16.0093 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8249 21.8373 17.4103 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7928 20.2992 17.3701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9149 22.7775 13.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4121 24.1397 14.3857 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8258 23.9888 15.8756 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9140 14.7320 16.5721 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3429 17.6996 15.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7296 20.1083 14.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4252 22.0342 15.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 20.4738 14.5522 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9207 22.2221 15.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9850 24.9492 16.2891 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9488 24.2584 16.4837 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6191 26.4597 16.1987 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4538 24.6774 17.7273 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8124 27.4204 16.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4211 28.8574 15.9057 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5813 29.6880 15.3161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7847 19.9232 16.7776 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0573 29.0181 14.1454 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0656 31.0665 14.8915 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7520 29.8441 16.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3130 15.8148 18.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3804 16.8130 17.2336 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9168 14.6287 16.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8493 15.9606 14.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5897 15.6940 14.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2864 17.0610 18.0744 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9948 18.2175 18.2222 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8240 18.0543 13.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7798 20.2581 13.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6140 22.1377 18.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8824 22.2015 17.8402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5595 19.9353 18.3774 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8065 19.9513 17.1560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9422 22.8646 13.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6160 22.3549 13.1671 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2525 24.4482 13.7558 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6154 24.8846 14.2884 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0506 14.0478 15.8946 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9992 17.8361 16.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4087 16.6432 15.6199 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7857 18.2900 15.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5268 20.9553 15.3065 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6351 22.5005 14.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2260 22.3342 16.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 21.4030 14.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8465 24.7790 15.6314 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9477 26.7064 17.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0507 26.6539 15.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1412 25.4560 18.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0101 23.7406 17.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6084 24.6400 18.4224 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6031 27.0915 15.6051 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2137 27.4113 17.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0191 29.3616 16.7938 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6111 28.8069 15.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7772 29.5507 13.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2482 30.9735 14.1672 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8588 31.6718 14.4406 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6562 31.6111 15.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2063 28.8779 16.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5235 30.5077 15.8848 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4201 30.3110 17.2248 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 46.4010 > -19.3339 > -16.0119 > 34.2267 > 0.0000 > 4.6614 > -30.0238 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 32 0.83 P1 H 1172 8707 L1 22 0.66 L1 H 18 52 P1 720 0.80 L1 H 22 59 P1 1078 0.05 > -19.3339 > -16.0119 > 47.0617 > 0.0000 > 4.6614 > -30.0238 > [ 7623 707 706 703 ] final 83.38 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 148.81 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 3.28 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 159.46 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 98.01 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -117.01 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -173.47 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 138.29 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -95.60 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 27.10 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -62.27 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -80.80 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 28.69 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -166.99 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.8537 7.3104 11.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.5229 13.1906 11.6672 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.8086 10.8999 7.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.5435 17.2349 13.2393 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.1928 22.6041 10.0386 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2555 22.3723 12.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.9201 28.3530 13.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7291 19.7460 14.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.5862 22.2382 7.7918 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.9308 17.4172 7.6639 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 5.0108 10.9860 21.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.2907 10.5745 21.7510 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.4104 18.3483 15.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6574 18.2200 14.9460 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.2750 7.8229 11.7314 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.0604 7.7226 10.1157 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.7801 11.5894 11.8004 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.4024 12.4169 10.5376 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.3828 12.3525 7.6264 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.7542 11.7507 6.1545 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.0882 15.6843 13.0483 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3508 16.0543 14.0156 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.1905 23.0019 11.2574 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.9466 24.1707 10.4036 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1900 21.7965 13.9671 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.0518 23.4001 13.6916 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.4214 27.8880 13.7622 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.6405 28.8305 12.4468 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.6983 18.4903 14.2504 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.3383 19.7792 13.3146 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.8136 21.3355 7.2204 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.6539 20.6510 8.1441 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 2.0999 16.3310 7.3453 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.7094 15.8534 8.0559 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.6360 11.7378 20.6116 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.1931 11.8760 22.1404 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.3698 8.9969 21.3599 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -4.0658 10.1161 20.3957 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.6839 16.7943 15.2833 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.4956 17.6332 14.5411 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.1630 18.7397 14.5655 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.5496 17.1621 14.3968 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock2 -GOLD- 1251518563D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 5.4533 17.7962 17.6122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6252 16.7640 16.5084 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9805 17.4196 15.1659 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5427 18.8252 15.2851 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4100 19.1440 16.5113 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7178 18.6379 17.8201 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2436 19.7416 14.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7490 21.1466 14.3246 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9533 21.3548 15.2675 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6599 20.7057 16.6503 C 0 0 2 0 0 0 0 0 0 0 0 0 8.3180 22.8344 15.4457 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5329 23.0756 16.3772 C 0 0 2 0 0 0 0 0 0 0 0 0 9.0910 22.5673 17.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7111 21.0763 17.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6608 23.6115 14.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4216 24.8354 14.7027 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6877 24.6274 16.2191 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6399 15.8386 16.9058 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7512 18.3877 16.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8049 20.8397 14.8084 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8234 22.3513 15.9201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6348 21.9583 14.6758 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4472 23.3366 15.8983 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0048 25.3080 16.7083 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8562 25.1030 16.7616 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0570 26.8430 16.4544 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2271 25.0853 18.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9516 27.6511 17.1466 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0672 29.1542 16.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4291 30.0552 17.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7153 21.1538 16.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1022 29.8105 19.1682 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6398 31.5276 17.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9378 29.7736 18.1302 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 17.2965 18.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6098 18.4556 17.3724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7015 16.1842 16.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0646 17.4555 14.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6987 16.7985 14.6165 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4316 18.0547 18.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4314 19.4777 18.4648 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5885 19.4766 13.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0389 21.3985 13.2978 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8789 22.6957 18.5091 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2297 23.1458 18.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3330 20.7975 18.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6307 20.5022 17.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7697 23.9065 13.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2946 23.0243 13.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3510 24.9305 14.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8247 25.7397 14.5443 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6940 15.1509 16.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5998 17.3265 16.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3395 18.8023 15.4949 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3710 18.4195 17.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2039 22.7208 14.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6375 22.4574 16.6443 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6439 21.2791 15.7900 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9265 21.7759 14.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8586 24.8585 16.1860 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9593 27.0216 15.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0396 27.2378 16.7416 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9301 25.8180 18.6246 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6707 24.1076 18.4099 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2891 25.1695 18.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0078 27.5087 18.2275 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9740 27.2911 16.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6076 29.3620 15.8763 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1336 29.4037 16.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6867 30.3646 19.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2234 32.1869 18.3342 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1698 31.7757 16.6066 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7080 31.7645 17.5000 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4702 30.5220 18.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4038 29.7481 17.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 28.7859 18.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 46.3126 > -15.5211 > -15.0085 > 33.2904 > 0.0000 > 1.0441 > -30.0238 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1087 8620 L1 22 0.02 P1 H 1172 8707 L1 22 0.29 L1 H 22 59 P1 1078 0.21 > -15.5211 > -15.0085 > 45.7743 > 0.0000 > 1.0441 > -30.0238 > [ 7623 707 706 703 ] final -8.34 input 60.00 | X-H torsion [ 7636 722 721 718 ] final -9.73 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -95.22 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 104.09 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -110.24 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -69.02 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 177.63 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 161.85 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 147.66 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -143.15 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final 14.85 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 161.74 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 10.89 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -156.19 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.8762 7.6861 11.9135 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 5.1247 11.4928 11.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.1767 12.1212 7.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -3.9988 16.6681 12.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.6192 24.1499 10.7994 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1665 23.1050 12.6333 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.8896 28.2695 13.4463 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.5795 20.0074 13.9233 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.8033 21.3876 7.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.6903 15.7132 7.6405 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.7562 11.4884 22.0729 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.3498 9.0162 21.3918 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.6084 18.1651 15.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6836 18.0474 14.9224 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.4109 7.8514 10.3854 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 0.8947 7.3158 10.6695 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.1988 12.9913 10.6639 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.3777 12.7249 12.0501 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.8454 12.0534 6.3084 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.9209 10.8200 6.8473 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.7198 15.3976 13.5837 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.2678 16.9117 13.8557 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3613 23.0532 9.8536 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.3535 22.5628 11.0412 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.2710 21.5954 13.2317 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.0604 22.8633 14.2390 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.3135 27.9361 13.6760 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.7791 28.8665 12.4174 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.0390 18.5544 14.4176 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.1481 19.4519 13.3845 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.6948 20.6223 8.1246 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.5470 22.2207 7.8245 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.3835 16.5847 8.0659 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.6610 17.3157 7.3588 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.5998 11.0732 20.5073 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 3.4857 12.0345 21.2153 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -4.0674 10.0753 20.3863 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.3088 10.6071 21.7310 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.4986 16.7053 15.0763 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.4815 17.9067 14.6417 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.2947 18.8420 14.6261 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.3915 17.2338 14.3598 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock6 -GOLD- 1251519 03D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 5.8864 13.9176 16.0326 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4067 14.0457 15.7046 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8706 15.4476 16.0299 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9425 16.5173 16.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1706 16.3935 15.2285 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7394 14.9364 15.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8008 17.5073 17.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7615 18.6336 17.2393 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7446 18.7832 16.0588 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3226 17.3915 15.6731 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8860 19.7640 16.3583 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8835 19.9460 15.1862 C 0 0 2 0 0 0 0 0 0 0 0 0 9.5380 18.5649 14.9900 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4964 17.4807 14.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4903 21.1828 16.7271 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7641 21.9969 16.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7953 21.0727 15.7832 C 0 0 2 0 0 0 0 0 0 0 0 0 4.2199 13.7392 14.3209 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6918 16.7136 13.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1649 19.1721 15.2138 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2203 20.4238 13.8706 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4230 18.3623 18.4689 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4502 19.3616 17.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7601 21.8464 14.8304 C 0 0 1 0 0 0 0 0 0 0 0 0 10.4142 20.6185 16.5722 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6515 22.9002 15.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6994 20.8872 14.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1504 24.3470 15.4520 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0785 25.3280 16.1843 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6154 26.7990 16.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7647 16.9832 16.5962 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8880 26.9778 14.8949 O 0 0 0 0 0 0 0 0 0 0 0 0 10.6642 27.0974 17.2765 C 0 0 0 0 0 0 0 0 0 0 0 0 12.7834 27.7885 16.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2406 12.9110 15.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0378 14.0496 17.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8389 13.2965 16.2681 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3335 15.3843 16.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1384 15.7603 15.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8895 14.5683 14.2444 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7364 14.9145 15.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9318 17.5251 17.6977 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1908 19.5617 17.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2729 18.5789 14.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0834 18.2712 15.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0118 16.5146 14.6126 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1256 17.6712 13.6514 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1566 21.2653 17.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6767 21.5509 16.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5080 22.8674 15.8749 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1651 22.3521 17.4424 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3795 12.7865 14.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4481 16.4659 13.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7893 16.1522 13.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4744 17.7786 13.6559 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4165 19.7638 13.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7865 21.4245 13.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9517 20.4631 13.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8169 17.4780 18.4012 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1701 22.3767 14.0725 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6533 22.8747 15.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7819 22.6242 16.6044 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1543 20.2933 13.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1551 20.1644 14.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4922 21.4322 13.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1534 24.4261 15.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0813 24.6349 14.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0905 25.2382 15.7693 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1309 25.0245 17.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0097 26.5757 15.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8714 26.3430 17.3383 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1962 28.0817 17.1717 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1965 27.0642 18.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4599 27.6228 15.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4301 28.8248 16.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3617 27.6956 17.0522 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 39.1119 > -23.1471 > -18.3014 > 36.7539 > 0.0000 > 0.0000 > -30.0238 > -23.1471 > -18.3014 > 50.5366 > 0.0000 > 0.0000 > -30.0238 > [ 7623 707 706 703 ] final 15.97 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 101.60 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -138.33 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 3.60 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 171.79 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 156.38 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -123.79 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 61.40 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -65.43 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 179.50 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -153.50 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 56.80 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 92.51 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -144.58 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.5052 7.5538 11.8988 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.3828 12.5893 12.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.5758 12.4818 7.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.4733 15.4107 13.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.3106 23.7184 9.9489 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2490 21.5958 13.4695 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.6899 28.7660 12.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.3079 18.7115 14.4868 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.3102 21.9288 8.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.1547 15.6276 7.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.9475 11.4658 20.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -4.0513 9.8303 20.3673 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.6793 18.3580 15.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6765 17.8617 14.8858 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.5841 7.9183 10.7364 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.0952 7.3822 10.3334 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.1932 11.5195 11.1723 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.1305 13.0923 10.7375 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.6008 11.4344 6.1161 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.7637 11.0758 7.4716 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.3731 16.6327 13.9702 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.1367 16.9428 12.9495 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.7504 22.3150 10.5530 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.2681 23.7355 11.1983 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0490 23.0727 14.1230 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.1994 22.9059 12.5055 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 10.1903 27.8445 13.9476 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.1035 28.4581 12.8945 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.0877 19.1637 13.5098 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.3730 20.1478 13.7247 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.6856 21.8080 7.1866 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.0598 20.4901 7.9201 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.5487 17.1379 7.8893 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 2.0351 16.8488 7.2781 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.8210 12.0439 21.9109 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0790 11.0866 21.5015 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.4255 10.7426 21.5606 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.2441 9.1200 21.5886 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.8877 17.6148 15.8113 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.0281 16.8030 14.6849 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.4559 18.9202 14.6917 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.2374 17.3426 14.3311 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7alpha,25-dihydroxycholesterol_3D|sdf|1|dock10 -GOLD- 1251519 53D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.6481 16.3693 17.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 15.5910 16.1180 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8149 16.4892 14.8760 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9603 17.9731 15.1641 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9038 18.3889 16.3018 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6325 17.5304 17.5816 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2467 18.8616 14.4463 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3139 20.3448 14.6060 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5556 20.7975 15.4034 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7139 19.9196 16.6778 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5044 22.2819 15.7881 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7445 22.7705 16.5789 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7231 21.9784 17.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7893 20.4602 17.6575 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3779 23.2799 14.6507 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8334 24.6046 15.2677 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4148 24.2999 16.6758 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2019 14.9864 16.2100 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3492 18.1198 15.8063 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4230 20.6367 14.7530 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0854 22.5495 15.8359 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0948 20.7165 15.2377 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6215 22.4254 16.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5455 25.2900 17.0983 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5927 24.4193 17.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0869 26.7752 17.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1406 24.9134 18.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8632 27.7462 16.2870 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2634 28.0489 16.8416 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0847 29.0231 15.9699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7584 20.0025 17.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2295 28.4427 14.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3230 30.3428 15.8128 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4820 29.2892 16.5356 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7339 15.7037 18.2658 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6217 16.7571 17.3910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1882 14.7704 16.0326 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8347 16.3136 14.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5711 16.1984 14.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5786 17.1288 17.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2365 18.1500 18.3954 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5588 18.5122 13.6797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3304 20.8025 13.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5607 22.2509 18.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8105 22.2086 18.4660 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6910 19.9542 18.6249 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7948 20.2245 17.2998 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3539 23.3507 14.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0227 23.0104 13.8064 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5784 25.0566 14.6052 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9830 25.2896 15.3501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2799 14.3494 15.4792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4542 17.1276 15.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6621 18.8452 15.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0759 18.1565 16.6245 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9569 22.8073 16.4432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2187 21.5097 15.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1393 23.1699 14.9352 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6091 21.2897 14.6235 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3612 25.2399 16.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2171 27.1197 18.2207 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0134 26.8498 16.9722 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7732 25.7164 18.8588 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7879 24.0376 18.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3550 24.7131 19.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3182 28.6879 16.1985 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9579 27.3139 15.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8117 27.1054 16.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1461 28.4840 17.8432 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6560 27.5750 14.7749 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9697 31.1213 15.3920 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9331 30.6993 16.7718 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4848 30.2286 15.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0373 28.3588 16.6911 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0627 29.9431 15.8762 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4188 29.8160 17.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 37.4001 > -18.7750 > -21.4659 > 30.0228 > 0.0000 > 6.3359 > -30.0238 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 32 0.96 P1 H 1172 8707 L1 22 0.90 L1 H 18 52 P1 720 0.31 L1 H 22 59 P1 1078 1.00 > -18.7750 > -21.4659 > 41.2814 > 0.0000 > 6.3359 > -30.0238 > [ 7623 707 706 703 ] final -125.94 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 148.54 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 6.83 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -143.96 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -78.92 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -132.51 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 156.54 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 130.39 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 5.69 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 109.58 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final 117.86 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 153.04 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 34.35 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -177.33 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.4284 7.8606 10.4202 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.5212 13.1883 11.6706 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.8228 10.8801 7.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.2007 17.0040 13.7891 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.3421 23.8737 11.1194 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2734 22.1320 12.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.7337 28.0834 13.6880 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7498 19.6406 14.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.4481 20.8628 8.2225 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.4138 16.3797 8.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.5536 12.0803 21.4807 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.4181 8.9802 21.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.3422 18.3920 15.6367 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6036 18.3794 14.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 0.9083 7.3201 10.6327 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.8413 7.6714 11.9260 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.7826 11.5872 11.7973 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.4017 12.4214 10.5373 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.3488 12.3206 7.6615 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.7739 11.8026 6.1723 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -3.9550 16.5448 12.8480 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.8223 15.4263 13.6624 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3551 23.5611 9.8847 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.6388 22.3330 10.6879 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1573 21.9816 14.1384 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.0665 23.4569 13.4441 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.1273 28.0880 13.4285 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.1223 28.9020 12.4215 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.5896 18.5007 14.1798 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.4261 19.8751 13.3132 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.8221 22.3272 7.6193 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.7844 21.0442 7.3116 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.4841 17.4081 7.4208 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.8459 15.8212 7.5536 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.9255 11.3260 21.9244 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.3712 11.1857 20.3948 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -4.0581 10.2128 20.4247 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.2492 10.5059 21.8126 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.7337 16.8392 15.3477 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.5144 17.5442 14.5214 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.0578 18.6186 14.5097 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.7090 17.1227 14.4401 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock8 -GOLD- 1251519233D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.9125 14.9546 16.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7458 14.4149 16.1588 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7650 15.5303 15.7682 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3586 16.9276 15.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8393 17.0818 15.4383 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7015 16.0297 16.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5797 17.9723 16.1347 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0112 19.4031 16.1352 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3441 19.6340 15.3938 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3628 18.5320 15.8088 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9398 21.0240 15.6882 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2905 21.2899 14.9695 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2783 20.2609 15.5483 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8035 18.8182 15.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1026 22.2446 15.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1120 23.3914 15.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5345 22.7840 15.3753 C 0 0 2 0 0 0 0 0 0 0 0 0 6.2663 13.7585 15.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9667 16.8291 13.9136 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1421 19.5742 14.3182 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2072 21.1532 13.4287 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9640 20.1199 15.4895 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1164 21.0682 16.7760 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6088 23.6120 14.6005 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8154 22.8003 16.4392 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7476 25.0856 15.0844 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9986 22.9641 14.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1841 25.2478 16.5467 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3005 26.7238 16.9555 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0000 26.9419 18.3146 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4195 18.5799 16.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3386 26.4487 18.2091 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0751 28.4400 18.6237 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3058 26.2050 19.4626 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5999 14.1397 17.2281 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5421 15.3720 17.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2159 13.6494 16.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9214 15.4917 16.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 15.3438 14.7676 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3912 15.5321 15.5180 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3479 16.5186 16.9520 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5377 17.8025 16.3984 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0744 19.7427 17.1768 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2720 20.3624 15.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4029 20.4217 16.6270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5078 18.1427 15.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8946 18.6055 14.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3469 22.4521 16.1120 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5865 22.1267 14.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9611 23.9178 14.3211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9400 24.0982 16.0879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8322 13.0284 15.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5484 17.6483 13.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0115 16.7212 13.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4312 15.9266 13.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1745 21.2792 12.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8230 20.1761 13.1197 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5425 21.9123 13.0037 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7378 19.6320 14.6819 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3426 23.6405 13.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7722 25.5791 14.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4366 25.6321 14.4285 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0807 22.0910 14.0434 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1934 22.5932 15.7085 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7881 23.6697 14.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1550 24.7728 16.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4581 24.7502 17.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2966 27.1662 16.9792 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8691 27.2495 16.1770 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7603 26.5355 19.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5871 28.6188 19.5765 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0785 28.8904 18.6775 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6560 28.9668 17.8585 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2396 26.4475 19.5112 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4184 25.1196 19.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7619 26.4674 20.4245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 57.1333 > -15.5088 > -14.7039 > 40.6331 > 0.0000 > 1.8192 > -29.6561 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 7489 15187 L1 22 0.24 L1 H 18 52 P1 720 0.04 L1 H 22 59 P1 1172 0.63 > -15.5088 > -14.7039 > 55.8706 > 0.0000 > 1.8192 > -29.6561 > [ 7623 707 706 703 ] final 120.59 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 122.43 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 118.99 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 137.51 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 154.21 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -118.28 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 155.53 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -60.92 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -31.83 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -148.83 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -35.57 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -156.18 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 143.82 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final 171.60 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.9572 7.3386 10.5390 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4039 12.8975 11.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.7234 11.6883 6.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.2814 17.0897 13.0460 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.3693 23.4509 9.8660 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2573 22.3519 12.4503 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.7234 28.0751 13.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.0969 19.1975 13.4933 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.2296 21.4240 8.2255 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.6156 15.6758 7.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 5.0766 11.0799 21.4676 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1160 9.4477 21.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.4884 17.7081 14.5688 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.5168 18.5378 14.9600 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.7404 7.6356 11.9342 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.4908 7.8816 10.5049 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.0195 11.4741 11.4619 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.2829 12.8274 10.5868 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.7924 10.9217 7.2348 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.4235 12.3876 7.5807 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.3045 15.4746 13.2439 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3985 16.4102 14.0148 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.5695 22.3615 10.7725 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.3899 23.9585 11.0624 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1874 21.8099 13.9830 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.0527 23.4073 13.6719 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.1211 28.0965 13.4154 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.1388 28.9019 12.4243 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.4012 20.1365 13.7479 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.2792 18.6856 14.4872 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.3333 22.2025 7.3178 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.4932 20.6039 7.6101 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.3858 16.6764 8.0479 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.7340 17.2618 7.3362 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.9179 11.4834 20.3987 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 3.8449 12.0357 21.9336 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.9566 9.4114 20.4583 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.6550 10.8365 21.1965 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.4709 18.3104 15.7177 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.6371 16.7618 15.2269 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 -0.0285 18.4682 14.4546 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.8827 17.1136 14.4935 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock9 -GOLD- 1251519253D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.2889 13.6508 16.3347 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8839 13.3389 15.8442 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9983 14.5935 15.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7655 15.9035 15.7998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1015 15.9304 15.0511 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9859 14.7087 15.4697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2578 16.9848 16.4197 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8671 18.3493 16.4081 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9704 18.5109 15.3421 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9005 17.2625 15.3691 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8095 19.7840 15.5624 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9407 19.9756 14.5158 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8955 18.7847 14.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1798 17.4395 14.5103 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0889 21.1208 15.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1884 22.1492 15.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4890 21.3785 14.9494 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9783 12.7615 14.5408 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7783 15.8366 13.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4805 18.5944 14.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4284 20.0218 13.0547 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7944 19.2461 16.1389 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2763 19.6866 16.5569 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4193 22.1623 13.9696 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0449 21.2446 15.8897 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7704 23.6042 14.4417 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7449 21.4207 13.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5623 23.6802 15.7541 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0784 25.0989 16.0371 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9687 26.1027 16.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2568 17.1808 16.4093 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0928 26.2427 15.2955 O 0 0 0 0 0 0 0 0 0 0 0 0 9.1485 25.5491 17.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5185 27.4862 16.7732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9006 12.7406 16.3258 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2475 13.9991 17.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4283 12.5778 16.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3774 14.5715 16.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3141 14.5666 14.9742 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3879 14.2177 14.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8684 15.0368 16.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3119 16.9042 16.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 18.5615 17.4127 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7380 18.8230 14.0198 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3264 18.8093 15.7231 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8919 16.6381 14.7389 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9501 17.3384 13.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6025 21.3251 16.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3228 21.1691 14.7833 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8626 22.7915 14.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 22.7751 16.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0975 12.4259 14.3018 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9986 15.0989 13.3245 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4229 16.7915 13.1363 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6508 15.5320 12.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8380 19.1438 12.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7971 20.8954 12.8645 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 20.0653 12.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 19.1145 15.2131 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9237 22.2487 12.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8352 24.1574 14.5982 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3122 24.1363 13.6498 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1057 20.9497 14.6591 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5360 22.1062 13.4284 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6359 20.6371 12.9806 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4198 23.0064 15.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9222 23.3585 16.5831 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6214 25.4621 15.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8006 25.0408 16.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5665 26.7366 14.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5801 26.3466 18.0794 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7874 25.0678 18.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4118 24.8187 17.2340 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1741 27.8738 15.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7111 28.2054 16.9477 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0890 27.4486 17.7087 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 55.5457 > -17.8218 > -16.3825 > 40.3408 > 0.0000 > 4.6253 > -29.6561 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 7489 15187 L1 22 0.20 L1 H 18 52 P1 705 0.30 L1 H 22 59 P1 1172 1.00 L1 H 32 70 P1 1128 0.81 > -17.8218 > -16.3825 > 55.4686 > 0.0000 > 4.6253 > -29.6561 > [ 7623 707 706 703 ] final 72.48 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 164.78 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -141.60 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -76.37 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -94.61 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -160.73 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -37.86 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -119.29 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 80.60 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -5.28 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -123.13 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -23.78 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 64.62 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -178.65 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.8928 7.3269 11.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.6357 13.2907 11.4552 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.6027 12.4922 7.3165 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.3268 15.9918 14.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.4694 24.0412 10.9743 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2851 21.7785 12.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.4240 28.7358 12.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.5500 19.9729 13.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.4009 20.5572 7.6788 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.4067 17.4268 7.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.3581 11.1976 20.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.7543 10.8042 21.0223 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.9699 18.4869 15.3344 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.5948 18.3990 14.9591 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.3974 7.8647 11.6076 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.8986 7.6643 10.0656 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.6444 11.7444 11.9621 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.4246 12.1611 10.5894 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.5735 11.3884 6.1211 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.7639 11.1114 7.5119 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.5945 17.2545 13.2809 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.0558 15.7358 13.0168 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3806 23.3086 9.8423 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.4851 22.4169 10.8764 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1011 22.4084 14.2999 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.1109 23.3862 12.9921 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 10.9261 28.5016 13.1238 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.6425 27.8314 13.8786 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.7587 19.5060 14.3137 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.4654 18.5351 14.0866 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.2201 21.5460 8.2043 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.4270 22.1332 7.2741 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.8991 15.8773 7.5193 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.4310 16.2975 8.0980 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.5528 12.0836 21.4981 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.9336 11.3171 21.9134 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.0881 9.6315 21.9327 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.8807 9.2501 20.5568 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.9023 17.1907 15.6485 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.7208 17.0972 14.5252 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.0460 18.6018 14.5029 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.7296 17.1198 14.4461 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock2 -GOLD- 1251519183D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 7.4320 15.3658 16.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5561 14.9389 15.4895 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6208 16.0714 15.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0741 17.4608 15.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5806 17.7276 15.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2993 16.5851 16.3182 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1548 18.4017 15.7372 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4566 19.8236 16.0838 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9112 20.2284 15.7675 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8759 19.1061 16.2515 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3002 21.5637 16.4302 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7634 21.9995 16.1458 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6508 20.9189 16.7893 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3682 19.5257 16.2044 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4821 22.7957 16.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 23.9725 16.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7768 23.4054 16.8387 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4036 14.5168 14.4195 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1101 17.7542 14.0684 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9939 20.3537 14.6818 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0846 22.1359 14.6366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5537 20.6071 15.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1912 21.4201 17.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9429 24.3944 16.5194 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7766 23.2422 17.9270 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6017 25.8895 16.7901 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2040 24.0582 17.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7689 26.8657 16.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3010 28.3283 16.5588 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4088 29.3300 16.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6478 18.9598 17.3202 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0349 28.8544 14.9720 O 0 0 0 0 0 0 0 0 0 0 0 0 10.7872 30.6954 15.8596 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4837 29.4757 17.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0944 14.5424 16.9501 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8023 15.5958 17.5253 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9597 14.0651 15.7752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6326 15.8796 15.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4953 16.0516 13.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1799 16.2429 15.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6961 16.9569 17.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0969 18.1518 15.6859 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2265 19.9749 17.1460 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7127 21.1315 16.6473 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4847 20.8898 17.8739 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9742 18.7970 16.7551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7437 19.5094 15.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5434 22.8380 16.6455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2371 22.8323 15.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4369 24.6533 15.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9542 24.5163 17.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9015 13.7398 14.7260 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2031 17.7270 14.0234 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7520 16.8970 13.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8083 18.6641 13.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5517 22.9622 14.1594 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1506 22.3032 14.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8003 21.2295 14.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5200 20.2145 14.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2092 24.3063 15.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2743 25.9892 17.8332 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7499 26.1975 16.1710 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3829 22.9775 17.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1024 24.3695 18.3719 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0923 24.5334 16.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2769 26.6481 15.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4923 26.7373 17.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8925 28.5922 17.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4800 28.4082 15.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3542 28.7936 14.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5388 31.3884 15.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3398 31.1443 16.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0141 30.6065 15.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0493 28.5483 17.3808 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1821 30.2855 17.0103 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0331 29.7450 18.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 50.6628 > -20.3520 > -16.4087 > 36.7783 > 0.0000 > 1.9573 > -34.8961 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score L1 H 18 52 P1 720 0.08 L1 H 22 59 P1 1172 0.02 L1 H 32 70 P1 1128 0.88 > -20.3520 > -16.4087 > 50.5702 > 0.0000 > 1.9573 > -34.8961 > [ 7623 707 706 703 ] final -98.94 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 128.64 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 47.69 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 86.12 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -162.15 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 52.28 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 60.89 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -8.91 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -111.91 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 114.16 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -37.24 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 22.83 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 65.34 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -155.27 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.5948 7.9258 10.8191 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4232 12.9786 11.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.1017 10.8775 6.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -3.9342 16.3837 12.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.1351 24.0292 10.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.0603 22.8409 14.2403 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.3560 27.9183 13.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.3600 18.5963 13.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.7902 22.3151 7.6401 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.4330 16.3074 8.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 5.0775 11.0709 21.4419 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -4.0279 10.3615 20.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.9614 18.4861 15.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6843 18.0326 14.9199 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.1530 7.4019 10.2761 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.4290 7.5239 11.8809 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.9636 11.4841 11.5467 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3194 12.7358 10.5603 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.9807 11.8100 7.8540 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.8613 12.3158 6.5752 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.9439 15.4859 13.7530 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.1087 17.1099 13.7071 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.0180 22.4073 10.2359 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.1773 23.3302 11.2886 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1660 23.1259 12.6417 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2724 21.5989 13.2105 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.7275 28.8547 12.4261 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.9095 28.3016 13.4078 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.6763 20.0631 13.3571 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.7391 19.3644 14.3813 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.7928 21.0801 7.2973 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.4692 20.8289 8.2201 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.4170 17.4310 7.4465 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.8936 15.8710 7.5230 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.8973 11.4996 20.4068 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 3.8647 12.0286 21.9514 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1890 10.3694 21.8895 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.5042 8.9581 21.1309 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.9041 17.2010 15.6544 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.7276 17.0878 14.5275 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.3069 18.8494 14.6314 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.3785 17.2412 14.3571 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock4 -GOLD- 1251519203D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.6023 15.3791 16.7122 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3301 15.1146 15.9227 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5782 16.4166 15.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4364 17.6678 15.6711 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9079 17.5445 15.2641 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5666 16.3109 15.9671 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8884 18.8291 16.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5934 20.1462 16.1125 C 0 0 1 0 0 0 0 0 0 0 0 0 6.9247 20.1437 15.3331 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7171 18.8463 15.6698 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7908 21.3757 15.6580 C 0 0 1 0 0 0 0 0 0 0 0 0 9.1470 21.4030 14.9019 C 0 0 2 0 0 0 0 0 0 0 0 0 9.9280 20.1762 15.4061 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1717 18.8662 15.1321 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2017 22.7504 15.3941 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4149 23.6796 15.3220 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6921 22.8011 15.3545 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6787 14.4203 14.7237 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9407 17.3388 13.7274 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6853 20.1718 14.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9958 21.3530 13.3610 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6907 21.0818 15.5319 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0027 21.3368 16.7396 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8867 23.4357 14.5734 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0000 22.7155 16.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2873 24.8570 15.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1421 22.5530 14.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8913 24.9049 16.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7167 26.2818 17.1357 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5446 27.4018 16.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8125 18.8339 16.7681 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0898 27.5473 15.1206 O 0 0 0 0 0 0 0 0 0 0 0 0 12.2982 28.7286 17.1931 C 0 0 0 0 0 0 0 0 0 0 0 0 14.0433 27.0923 16.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1223 14.4348 16.9140 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3479 15.8192 17.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6758 14.4432 16.4902 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7633 16.5133 16.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1133 16.3578 14.6179 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1251 15.7188 15.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3170 16.6308 16.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8411 18.8554 16.3680 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7512 20.4209 17.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9096 20.1002 14.9330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1117 20.2620 16.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7423 18.0446 15.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1894 18.6868 14.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5232 23.0683 16.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6461 22.7782 14.4501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3446 24.2663 14.4005 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4084 24.3698 16.1724 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8544 14.2180 14.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9314 17.0424 13.3695 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2453 16.5565 13.4058 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6856 18.2555 13.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4207 20.4901 13.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4950 22.2420 12.9650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9739 21.2876 12.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3227 20.6689 14.7348 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6182 23.5216 13.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3889 25.4876 15.0815 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9771 25.3220 14.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0447 23.1186 14.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0956 21.7308 13.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2789 22.1422 15.6566 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9584 24.6802 16.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4119 24.1441 17.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9830 26.2048 18.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6533 26.5512 17.0860 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6511 28.2109 14.6843 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8167 29.5526 16.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6404 28.6897 18.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2328 28.9845 17.1851 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3939 26.7041 17.4010 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2874 26.3682 15.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6212 27.9931 16.2016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 50.5731 > -16.9084 > -16.3881 > 35.6457 > 0.0000 > 2.3181 > -32.5387 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 32 0.69 L1 H 22 59 P1 1172 0.47 > -16.9084 > -16.3881 > 49.0129 > 0.0000 > 2.3181 > -32.5387 > [ 7623 707 706 703 ] final -92.57 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 58.01 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 65.30 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 109.49 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 74.51 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 2.44 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 153.80 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -29.12 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -7.86 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 42.76 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -139.57 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -131.39 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 22.16 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -148.81 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.6070 7.9316 10.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.5508 11.9157 12.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.2643 11.0022 6.3254 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.0314 16.7483 12.8837 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.9857 22.3911 10.2775 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.0507 23.3968 13.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.7055 28.0613 13.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.1843 18.7803 13.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.3347 21.0504 8.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.7274 17.3107 7.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.1311 11.3356 20.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.0857 9.8316 21.9658 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.4865 18.2887 15.7263 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6833 17.9288 14.9004 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.2317 7.4290 10.2124 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.3380 7.4910 11.8407 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.4123 11.9624 10.6762 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.7421 13.3279 11.2703 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.8637 11.5508 7.8042 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.8145 12.4494 6.8268 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.6502 15.3887 13.5291 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3046 16.8399 13.8929 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.1822 23.3847 11.2852 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.1635 24.0024 10.1353 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.2592 22.3626 12.4418 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.1889 21.8022 13.9740 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.1112 28.1110 13.3930 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.1668 28.9012 12.4297 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.9676 20.1726 13.4693 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.6248 19.0695 14.4782 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.0086 22.3267 7.4981 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.7121 20.8559 7.4053 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 2.1026 16.5833 7.2973 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.9116 15.7085 7.9923 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.6767 12.0812 21.7374 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0384 11.1804 21.7061 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.7907 9.1192 20.6838 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.8515 10.7420 20.8555 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.6204 16.7521 15.2076 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.4824 17.7354 14.5714 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.3953 18.8958 14.6680 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.2912 17.2994 14.3401 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock5 -GOLD- 1251519213D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 5.4805 14.1714 16.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3071 14.0562 15.5863 C 0 0 1 0 0 0 0 0 0 0 0 0 3.6684 15.4247 15.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5743 16.6100 15.5906 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0774 16.4313 15.3563 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5779 15.1027 16.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0394 17.7638 16.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7998 19.0261 16.2789 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2175 19.0085 15.6708 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8937 17.6400 15.9781 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0968 20.1514 16.2131 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5377 20.1599 15.6340 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1849 18.8477 16.1121 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4039 17.6160 15.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6167 21.5778 16.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8749 22.4325 16.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0913 21.4767 16.2790 C 0 0 2 0 0 0 0 0 0 0 0 0 4.7695 13.4483 14.3788 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2946 16.3582 13.8226 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1176 19.1443 14.5878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5812 20.2535 14.0884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0270 20.0630 15.6831 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1673 20.0055 17.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4062 22.1013 15.7125 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2581 21.2809 17.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9404 23.3125 16.5326 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5366 21.0629 15.6398 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7565 24.3309 15.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2508 25.4964 16.5946 C 0 0 0 0 0 0 0 0 0 0 0 0 12.8819 26.6526 15.7891 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8480 17.5263 17.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8465 27.2793 15.0264 O 0 0 0 0 0 0 0 0 0 0 0 0 13.4566 27.6989 16.7485 C 0 0 0 0 0 0 0 0 0 0 0 0 13.9690 26.1762 14.8225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9220 13.1827 16.7204 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1274 14.5404 17.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5528 13.3800 16.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 15.5081 15.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3308 15.4813 14.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1946 14.5433 15.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2442 15.3103 16.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9659 17.8294 16.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8366 19.1981 17.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2135 18.7522 15.7572 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 18.8278 17.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8704 16.7247 16.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5493 17.5303 14.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8595 21.8668 16.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1877 21.7219 15.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9523 23.1003 15.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7955 23.0452 17.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9904 13.2417 13.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6179 15.6457 13.3411 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1242 17.3262 13.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3080 16.0319 13.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5944 20.1845 13.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9982 19.4609 13.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1750 21.2094 13.7424 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8195 19.7822 14.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2256 22.4530 14.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5958 22.9336 17.3275 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1086 23.8196 17.0371 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3898 20.3704 14.8032 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5636 20.4403 16.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5117 21.5439 15.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1447 24.7402 14.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6191 23.8283 15.2734 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9754 25.1131 17.3242 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3947 25.8865 17.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1889 27.6352 15.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7782 28.5949 16.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 14.3138 27.3066 17.3055 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6961 28.0297 17.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7558 25.6208 15.3425 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5523 25.5435 14.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4315 27.0271 14.3086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 50.4888 > -17.2581 > -16.0618 > 35.5456 > 0.0000 > 3.0542 > -31.8792 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 32 0.56 P1 H 7489 15187 L1 22 0.25 L1 H 18 52 P1 705 0.03 L1 H 22 59 P1 1172 0.69 > -17.2581 > -16.0618 > 48.8752 > 0.0000 > 3.0542 > -31.8792 > [ 7623 707 706 703 ] final -25.47 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 172.78 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 125.17 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -110.98 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -159.58 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 35.89 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 148.83 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -40.32 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 9.80 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -92.33 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -172.44 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -157.42 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 104.86 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final 171.31 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.1258 7.7736 11.8246 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.7005 13.3153 11.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.7600 11.7787 6.1684 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.3845 16.5457 13.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.1131 24.0523 10.2017 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.0473 23.0750 14.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.6504 28.0232 13.7609 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.1252 18.9138 13.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.4892 20.8115 8.2085 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 2.0942 16.3409 7.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.7316 11.6476 20.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1198 9.4302 21.8419 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.5858 18.2407 14.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.5142 18.5416 14.9599 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.2133 7.7783 10.1996 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 0.8410 7.3008 10.9448 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.5832 11.8420 12.0255 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.4205 12.0388 10.6374 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.8143 10.8825 7.1436 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.3647 12.3358 7.6455 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.1883 17.0071 12.9837 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.4039 15.4255 13.3286 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.0426 22.4265 10.2072 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.1748 23.2878 11.2896 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.2004 22.8986 12.5023 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2511 21.5904 13.4783 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.0874 28.1539 13.3277 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.2461 28.8967 12.4489 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.1291 20.1895 13.5560 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.5229 18.9182 14.5022 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.7672 22.3172 7.6575 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.7980 21.1060 7.2875 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.7160 15.8473 8.0541 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.9217 17.4211 7.6699 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.0586 11.9455 22.0845 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0588 11.0019 21.2037 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.9632 9.4289 20.4502 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.6445 10.8367 21.2138 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.8284 17.8071 15.8367 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.1815 16.7287 14.7950 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 -0.0303 18.4642 14.4533 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.8871 17.1138 14.4949 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock10 -GOLD- 1251519263D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.3776 13.3775 16.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8794 13.2473 16.0358 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1445 14.5580 16.3527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0241 15.7954 16.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1849 15.8185 15.3198 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0007 14.4851 15.4007 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7623 16.8186 17.1527 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4973 18.1195 17.1768 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3838 18.3374 15.9332 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1655 17.0275 15.6212 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3784 19.4983 16.1245 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2990 19.7409 14.8975 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1440 18.4623 14.7534 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2654 17.2183 14.5445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8161 20.8749 16.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9437 21.8407 16.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0649 21.0238 15.3711 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6584 12.8475 14.6821 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5664 15.9577 13.9046 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7254 18.5917 15.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5209 20.0262 13.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4928 19.1266 17.2415 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0164 19.2296 16.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8645 21.8579 14.3201 C 0 0 1 0 0 0 0 0 0 0 0 0 9.7754 20.7194 16.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4534 23.1875 14.8773 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0322 21.0509 13.7315 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5500 23.0152 15.9371 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0843 24.3640 16.4414 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2565 24.9718 17.5944 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7061 16.7768 16.5488 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9150 25.1510 17.1312 O 0 0 0 0 0 0 0 0 0 0 0 0 11.2190 23.9968 18.7748 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7910 26.3303 18.0546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8772 12.4316 16.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5753 13.5830 17.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4800 12.4440 16.6651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7120 14.4618 17.3575 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3082 14.7023 15.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1677 14.0907 14.3897 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0050 14.6626 15.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9343 16.7412 17.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0919 18.1615 18.0981 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8352 18.5283 13.9102 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7625 18.3150 15.6481 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9203 16.3394 14.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8245 17.2817 13.5462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5490 20.9843 17.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9224 21.0897 15.8364 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5334 22.6131 15.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3310 22.3258 16.9660 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7104 12.6552 14.5819 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1452 16.9529 13.7319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3086 15.7916 13.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7462 15.2506 13.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8445 19.2149 13.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9112 20.9324 13.6587 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2073 20.1612 12.7467 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 18.9875 16.4877 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2004 22.1181 13.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6416 23.7595 15.3451 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8282 23.8062 14.0524 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7506 21.7021 13.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6864 20.3440 12.9752 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5712 20.5032 14.5117 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3850 22.4511 15.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1496 22.4476 16.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1229 25.0679 15.6005 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1157 24.2145 16.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3958 25.5378 17.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0631 24.5305 19.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1478 23.4222 18.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3820 23.2967 18.6750 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8125 27.0542 17.2341 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1903 26.7405 18.8734 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8077 26.2326 18.4532 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 49.2200 > -17.5739 > -16.4600 > 38.9247 > 0.0000 > 0.0763 > -29.6561 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score L1 H 22 59 P1 1172 0.04 > -17.5739 > -16.4600 > 53.5215 > 0.0000 > 0.0763 > -29.6561 > [ 7623 707 706 703 ] final -78.60 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 126.69 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -46.06 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -54.56 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 129.91 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 170.62 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 147.74 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 136.01 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 72.44 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -79.58 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -175.10 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -50.07 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 177.02 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -112.99 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.5957 7.9310 11.1497 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4165 12.9538 11.9155 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.8228 11.4288 7.7449 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.1644 15.6923 13.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.3593 23.0569 9.8596 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2676 21.6008 13.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.6377 28.0152 13.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7367 19.7163 14.1799 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.2988 20.5181 7.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 2.0993 16.5448 7.3032 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.7056 11.6726 20.5427 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.5343 10.8073 21.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.6561 17.2031 14.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.4798 17.4145 14.7408 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.4242 7.4960 10.1074 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.1569 7.4246 11.7167 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.9812 11.4798 11.5203 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3085 12.7650 10.5676 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.7739 12.4885 6.9571 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.3488 11.0821 6.2445 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.8725 17.2426 13.5041 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -3.9413 16.0494 12.8912 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.3546 22.5612 11.0398 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.6148 24.1555 10.8014 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0601 22.8689 14.2368 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.1696 23.1047 12.6246 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.0831 28.1635 13.3132 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.2632 28.8952 12.4538 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.6663 18.4917 14.2306 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.3626 19.8079 13.3130 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.2300 21.6742 8.1661 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.5199 22.0444 7.2357 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.8794 15.7265 8.0034 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.7532 17.3365 7.7610 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.0945 11.9278 22.1021 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0491 10.9945 21.1617 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1700 9.2599 21.7347 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -4.0203 9.6186 20.3875 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.0620 18.4931 15.4182 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.8771 17.0877 15.5826 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.9430 18.9467 14.8511 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 -0.0516 17.7665 14.3177 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock7 -GOLD- 1251519223D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 5.9129 14.5460 16.7097 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 14.4256 15.8888 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0111 15.8001 15.6145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9747 16.9669 15.7399 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 16.7288 15.3534 C 0 0 2 0 0 0 0 0 0 0 0 0 6.9706 15.4159 16.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5232 18.1563 16.1786 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3406 19.4030 16.2813 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6822 19.3117 15.5252 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3500 17.9373 15.8238 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6466 20.4487 15.9130 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0151 20.3840 15.1817 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6745 19.0744 15.6504 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8114 17.8481 15.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1865 21.8793 15.6935 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4781 22.6991 15.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6719 21.7100 15.6983 C 0 0 2 0 0 0 0 0 0 0 0 0 4.9492 13.7487 14.6694 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4836 16.5791 13.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4680 19.4014 14.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8916 20.4058 13.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5359 20.4365 15.7228 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8321 20.3503 16.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9336 22.2649 14.9633 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9495 21.5576 16.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5619 23.5205 15.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0372 21.2009 14.8582 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8414 24.8426 15.3398 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6681 26.0623 15.7734 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8143 27.2838 16.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4215 17.8750 16.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5990 27.2445 15.4235 O 0 0 0 0 0 0 0 0 0 0 0 0 10.4490 27.1924 17.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 11.5136 28.6151 15.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3434 13.5522 16.8829 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6785 14.9699 17.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9163 13.7940 16.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1931 15.9412 16.3334 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5631 15.8204 14.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4897 14.8047 15.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7311 15.6399 16.7767 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4764 18.2643 16.4558 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 19.6228 17.3444 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6550 18.9294 15.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8429 19.1027 16.7347 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2981 16.9627 15.7373 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8353 17.7087 14.2282 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5225 22.2259 16.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6550 21.9919 14.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4787 23.3241 14.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5151 23.3545 16.5555 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1799 12.8306 14.8917 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7192 15.8906 13.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3176 17.5350 13.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4433 16.1805 13.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2451 19.6148 13.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4850 21.3523 13.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8690 20.2660 13.1648 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 20.0898 14.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6586 22.5460 13.9391 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5937 23.6292 15.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6290 23.3699 16.7215 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7903 20.4420 14.1071 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1571 20.6575 15.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9971 21.6485 14.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8865 24.8708 15.8676 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6366 24.9107 14.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3491 26.3381 14.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2889 25.7666 16.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8175 27.4185 14.4919 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7469 27.9861 17.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3350 27.2733 18.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9455 26.2442 17.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7897 28.7073 14.8363 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8825 29.4664 16.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4240 28.7127 16.4945 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 47.5622 > -20.6023 > -18.6916 > 37.1049 > 0.0000 > 3.9575 > -31.8792 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1078 8608 L1 22 0.06 L1 H 22 59 P1 1172 0.95 L1 H 32 70 P1 1128 0.97 > -20.6023 > -18.6916 > 51.0193 > 0.0000 > 3.9575 > -31.8792 > [ 7623 707 706 703 ] final -140.46 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 161.21 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -103.38 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -42.20 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -49.13 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 102.31 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -111.35 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 2.59 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 127.37 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -31.15 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -128.72 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -56.21 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -23.63 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -141.13 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.2719 7.8024 10.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.6084 13.2741 11.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.2534 12.2170 7.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.0385 15.5605 13.8173 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.1958 23.4424 11.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1443 22.0561 14.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.5393 28.8322 12.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.4927 18.5313 14.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.7838 21.0711 7.3025 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.7578 17.2324 7.3283 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.2807 11.2420 20.3770 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.4825 10.7801 21.4682 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.8663 17.6742 15.8195 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6673 17.8075 14.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 0.8486 7.3023 10.8627 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.0585 7.7478 11.8649 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.6734 11.7048 11.9297 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.4231 12.2174 10.5726 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.8190 11.9426 6.2374 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.8701 10.8343 6.9707 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.0190 17.1767 13.6282 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -3.9216 16.2479 12.8538 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.1922 23.9642 10.0990 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.9490 22.3642 10.3168 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0731 23.4608 13.3593 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2807 22.0542 12.5561 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 10.3836 27.8955 13.9055 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.0617 28.3405 13.0563 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.5220 19.9597 13.3230 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.7597 19.5332 14.2991 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.4619 20.8381 8.2226 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.7996 22.3237 7.6348 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.5874 15.6572 7.6996 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.3892 16.7134 8.0395 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.5887 12.0879 21.5826 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.9757 11.2680 21.8481 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.2022 9.1899 21.6697 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -4.0403 9.7160 20.3707 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.0755 16.7757 14.7171 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.6449 18.3308 14.9679 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.5068 18.9366 14.7109 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.1957 17.3807 14.3249 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock6 -GOLD- 1251519213D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 6.2717 14.8232 16.9948 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1040 14.5543 16.0588 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3691 15.8500 15.6853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1910 17.1136 15.8687 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7016 17.0228 15.6321 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2979 15.7859 16.3834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5789 18.2572 16.2269 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2501 19.5845 16.3714 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6621 19.6199 15.7510 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4344 18.3290 16.1527 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4619 20.8590 16.1965 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8954 20.9240 15.6027 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6359 19.6999 16.1708 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9406 18.3837 15.7870 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8817 22.2290 15.8920 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0775 23.1791 15.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3586 22.3212 16.1412 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6012 13.8906 14.8954 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9149 16.8493 14.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5468 19.6662 14.6620 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9236 20.9033 14.0541 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4030 20.5171 15.7080 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5486 20.8011 17.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6232 22.9912 15.5152 C 0 0 1 0 0 0 0 0 0 0 0 0 9.5448 22.2189 17.2209 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9984 24.3619 16.1517 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8562 22.0811 15.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9093 25.2474 15.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6782 26.2772 16.1315 C 0 0 0 0 0 0 0 0 0 0 0 0 13.4669 27.3053 15.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4030 18.2955 17.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5345 28.0216 14.4769 O 0 0 0 0 0 0 0 0 0 0 0 0 14.1520 28.3141 16.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 14.5024 26.6504 14.3742 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7826 13.8836 17.2376 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8989 15.2390 17.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4014 13.8607 16.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4739 15.9183 16.3176 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 15.8041 14.6456 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9485 15.2183 15.7050 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9527 16.1028 17.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 18.2603 16.3987 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2807 19.8401 17.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6666 19.6497 15.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6925 19.7665 17.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4711 17.5624 16.2828 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0857 18.2269 14.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1101 22.5192 16.6117 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4380 22.2671 14.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1030 23.7835 15.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9604 23.8515 16.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8355 13.5876 14.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6902 17.7640 13.5490 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9499 16.5839 13.8665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2658 16.0736 13.6878 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4282 20.0266 13.6295 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4346 21.7807 13.6192 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9529 20.8876 13.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1150 20.1038 14.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4469 23.1640 14.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5296 24.1751 17.0941 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0880 24.9135 16.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8237 21.4753 16.5403 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7767 22.6640 15.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9270 21.3987 14.7742 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3122 25.7853 14.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6252 24.6161 14.7524 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3616 25.7461 16.8061 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9544 26.8142 16.7587 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0347 28.6544 13.9336 H 0 0 0 0 0 0 0 0 0 0 0 0 13.4218 28.8047 16.8724 H 0 0 0 0 0 0 0 0 0 0 0 0 14.6813 29.0868 15.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 14.8685 27.8125 16.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0260 26.0605 13.5849 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1572 27.3970 13.9123 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1641 25.9888 14.9456 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 44.7333 > -16.6034 > -17.3428 > 31.3959 > 0.0000 > 3.6309 > -31.8792 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1078 8608 L1 22 0.01 P1 H 1128 8663 L1 32 0.98 L1 H 22 59 P1 1172 0.83 > -16.6034 > -17.3428 > 43.1693 > 0.0000 > 3.6309 > -31.8792 > [ 7623 707 706 703 ] final 63.85 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 130.95 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -97.42 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 15.67 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 146.12 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 88.23 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 171.23 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -31.62 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 97.43 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -103.34 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -174.58 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -111.27 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -0.94 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -129.20 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.9451 7.3474 11.4286 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4318 13.0070 11.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.1972 12.1481 7.7780 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.3291 15.4682 13.2612 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.3779 23.3201 9.8496 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1159 22.2663 14.2653 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.8542 28.2106 13.5251 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.1685 18.8085 13.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.5847 20.6912 7.5261 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 2.0561 16.1723 7.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.7105 11.6677 20.5379 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1274 10.1557 21.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.7192 18.0118 15.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6115 17.6282 14.8221 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.4773 7.8915 11.4936 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.7660 7.6168 10.0496 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.9425 11.4905 11.5777 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3318 12.7007 10.5527 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.8393 12.0242 6.2878 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.9063 10.8222 6.8804 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.3976 16.4401 14.0109 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.2573 17.0775 13.0311 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.4918 22.4115 10.8681 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.4590 24.0401 10.9833 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0948 23.4328 13.1308 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2876 21.8705 12.6962 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.2459 27.9770 13.6065 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.8823 28.8849 12.4076 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.0040 20.1792 13.4873 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.6042 19.0346 14.4855 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.2505 21.2759 8.2515 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.2114 22.2684 7.3807 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.5958 15.9791 8.0834 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.0803 17.4591 7.5919 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.0875 11.9313 22.0988 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0511 10.9958 21.1698 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.6251 8.9857 20.9354 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.9750 10.5490 20.6187 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.3583 16.6930 14.9424 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.5102 18.0734 14.7374 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.6894 18.9681 14.7746 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.0693 17.5299 14.3123 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock1 -GOLD- 1251519173D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 5.9367 12.8676 16.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4195 12.9365 15.9425 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8845 14.2490 16.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9026 15.3742 16.5888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9590 15.4355 15.4813 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6084 14.0274 15.2685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8479 16.2701 17.5915 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 17.4636 17.7293 C 0 0 1 0 0 0 0 0 0 0 0 0 6.5230 17.7851 16.4416 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1048 16.4675 15.8502 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6664 18.7863 16.6935 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4911 19.1257 15.4221 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1551 17.8049 14.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1144 16.7125 14.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3092 20.1465 17.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5076 21.0334 16.9241 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4500 20.2251 15.9953 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0254 12.7883 14.5772 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2327 15.8686 14.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8254 18.2414 15.7300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6351 19.7018 14.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8742 18.5482 18.0570 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3439 18.3149 17.4251 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2445 21.1290 14.9995 C 0 0 1 0 0 0 0 0 0 0 0 0 10.1877 19.7232 16.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9159 22.3683 15.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 11.3492 20.3389 14.2808 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2437 23.7122 15.3492 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9563 24.8885 16.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0320 26.0876 16.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6948 16.0129 16.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0771 26.1908 15.2759 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2638 25.8337 17.6363 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7926 27.4127 16.4278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2912 11.9257 15.5791 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2564 12.8755 17.0646 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 12.0887 16.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5393 14.0372 17.5544 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0110 14.5930 15.9665 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6302 13.7873 14.1972 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6602 14.0283 15.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0860 16.1683 18.3618 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4153 17.2913 18.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7673 17.9330 14.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8316 17.4486 15.7807 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6514 15.7835 14.4744 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5933 16.9843 13.7769 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1574 20.1105 18.3500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3969 20.5498 16.8134 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1359 21.9421 16.4398 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0343 21.3210 17.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0546 12.7366 14.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8973 16.9095 14.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8815 15.7821 13.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3362 15.2690 13.9946 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2087 19.8660 13.3511 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8019 19.0438 14.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2077 20.6714 14.5418 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2561 18.6572 17.3171 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5602 21.5012 14.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9516 22.4364 15.3041 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9755 22.2267 16.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9746 20.9957 13.6657 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9291 19.6032 13.5925 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0019 19.8266 14.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2066 23.6954 15.6891 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2422 23.8737 14.2655 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7919 25.2140 15.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3850 24.5255 16.9766 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5374 26.5290 14.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5364 26.6319 17.8244 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9382 25.7713 18.4967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6897 24.9025 17.5739 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4688 27.4307 17.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3714 27.6062 15.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0962 28.2544 16.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 44.5001 > -19.6712 > -19.0591 > 34.4852 > 0.0000 > 0.9171 > -34.8961 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score L1 H 32 70 P1 1128 0.46 > -19.6712 > -19.0591 > 47.4172 > 0.0000 > 0.9171 > -34.8961 > [ 7623 707 706 703 ] final -179.28 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 55.02 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -115.27 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 116.64 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -117.94 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 138.11 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -6.87 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 111.07 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 37.50 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 166.86 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -152.38 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 65.77 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -167.77 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -129.64 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.7167 7.6018 10.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.5714 11.8756 12.0372 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.3667 12.3361 7.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.0829 16.8485 12.9139 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.6980 24.1796 10.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2177 21.6725 13.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.1268 28.4838 12.8572 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7344 19.3630 14.3762 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.8242 20.5573 8.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.9704 15.6859 7.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.9617 11.4551 20.3907 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -4.0293 9.6861 20.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.7976 17.0055 14.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6143 17.6345 14.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 0.9640 7.3524 11.4766 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.5023 7.8997 11.4493 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.4175 12.0057 10.6533 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.7162 13.3251 11.3121 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.7625 11.7720 6.1614 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.8126 10.8850 7.1502 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.5584 15.3896 13.4558 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3445 16.7380 13.9359 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3357 22.9318 9.8787 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.2997 22.6543 11.1101 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0454 23.2831 13.9103 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2344 22.6183 12.4308 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 10.7272 28.7513 12.7343 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.1407 27.8355 13.9525 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.3547 18.5921 13.9887 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.6765 20.0632 13.3571 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.4440 22.1333 7.9132 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.7838 21.5458 7.1877 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.6768 17.2783 7.8060 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 2.0926 16.6496 7.2894 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.8083 12.0481 21.8983 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0774 11.0932 21.5186 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.5005 10.7961 21.4455 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.1913 9.2117 21.6913 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -1.8815 18.4788 15.2466 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.9151 17.3010 15.7061 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.6825 18.9676 14.7724 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.0735 17.5239 14.3125 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7beta,25-dihydroxycholesterol_3D|sdf|1|dock3 -GOLD- 1251519193D 1 1.00000 0.00000 76 79 0 0 0 0 0 0 0 0 1 V2000 5.8287 12.7346 15.9765 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3087 12.7582 16.0060 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7762 14.0292 16.6840 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7628 15.1830 16.7185 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 15.3207 15.5479 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4154 13.9431 15.2358 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7489 16.0370 17.7585 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6097 17.2518 17.8866 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2992 17.6478 16.5647 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8784 16.3733 15.8832 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4274 18.6742 16.7822 C 0 0 1 0 0 0 0 0 0 0 0 0 8.1556 19.0886 15.4746 C 0 0 2 0 0 0 0 0 0 0 0 0 8.8276 17.8071 14.9497 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8017 16.6947 14.6792 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0697 19.9991 17.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2165 20.9361 17.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1181 20.1947 16.0285 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8292 12.6508 14.6644 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9177 15.7808 14.3170 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5429 18.1092 15.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2084 19.6818 14.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7399 18.2951 18.3140 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1653 18.1963 17.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8182 21.1613 15.0208 C 0 0 1 0 0 0 0 0 0 0 0 0 9.9112 19.6917 16.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7253 22.2338 15.6930 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6876 20.3917 14.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0058 23.5273 16.0985 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9913 24.6519 16.4497 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3140 25.9278 16.9951 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5340 15.9063 16.6366 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3326 26.9033 17.2344 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3577 26.4966 15.9428 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5639 25.6851 18.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 11.8220 15.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2170 12.7117 17.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9356 11.8767 16.5396 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5059 13.7671 17.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8574 14.3672 16.1895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3730 13.7457 14.1565 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4851 13.9652 15.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 15.8814 18.5719 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3477 17.0683 18.6777 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3750 17.9892 14.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5650 17.4420 15.6762 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3494 15.7926 14.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2129 16.9855 13.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9913 19.9161 18.5210 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1180 20.3906 17.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7872 21.8506 16.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7943 21.2043 17.9399 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8980 12.3735 14.7049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0732 15.1163 14.1106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4997 16.7831 14.4575 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5210 15.7955 13.4038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3962 19.0040 14.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7401 20.6141 14.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7526 19.9024 13.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0616 18.4020 17.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0530 21.6950 14.4435 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5164 22.5145 14.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2329 21.8023 16.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2931 21.0734 13.4061 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0749 19.8309 13.3059 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3683 19.7006 14.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3732 23.3421 16.9685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3619 23.8575 15.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5828 24.8972 15.5586 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6883 24.2703 17.2076 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7643 27.1013 16.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4330 25.9099 15.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8133 26.5046 14.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0604 27.5196 16.1993 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6334 25.1325 18.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1809 25.1347 19.0253 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3176 26.6355 18.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 16 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 17 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 60 1 0 0 0 0 26 28 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 28 29 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 30 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 74 1 0 0 0 0 34 75 1 0 0 0 0 34 76 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 42.6656 > -19.3682 > -16.0844 > 31.7957 > 0.0000 > 0.0000 > -34.3990 > -19.3682 > -16.0844 > 43.7191 > 0.0000 > 0.0000 > -34.3990 > [ 7623 707 706 703 ] final 65.18 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 56.56 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 5.55 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -70.33 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -158.51 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 145.49 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 173.98 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 96.60 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -3.31 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -19.31 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -153.62 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 14.08 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -23.23 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -147.34 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.9359 7.3439 11.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.5606 11.8961 12.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.8174 10.8869 7.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.2906 15.9021 13.9812 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.1038 24.0613 10.2133 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2312 21.6306 13.6429 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.8708 28.2357 13.4917 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.6626 19.1515 14.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.3689 20.9846 8.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.6059 17.3418 7.3759 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.9461 11.4669 20.3956 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.9951 10.4793 20.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.8646 17.6803 15.8205 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6815 17.9055 14.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.4662 7.8878 11.5119 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.7865 7.6241 10.0507 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.4150 11.9832 10.6649 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.7295 13.3268 11.2905 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.3612 12.3324 7.6491 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.7670 11.7839 6.1655 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.6723 17.2648 13.3418 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.0145 15.8158 12.9751 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.0527 22.4349 10.1955 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.1741 23.2703 11.2896 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0454 23.2064 14.0041 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2209 22.7372 12.4498 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.2738 27.9588 13.6371 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.8377 28.8778 12.4106 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.2195 18.7167 13.8384 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.8841 20.1517 13.4313 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.9454 22.3326 7.5378 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.7409 20.9162 7.3716 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.7428 15.7380 7.6151 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.3867 16.5224 8.0760 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.8223 12.0435 21.9122 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0791 11.0859 21.4997 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1470 10.2403 21.9373 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.5792 8.9686 21.0085 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.0804 16.7731 14.7205 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.6418 18.3272 14.9635 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.4160 18.9048 14.6762 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.2722 17.3139 14.3368 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7keto,25-hydroxycholesterol_3D|sdf|1|dock7 -GOLD- 1251519413D 1 1.00000 0.00000 74 77 0 0 0 0 0 0 0 0 1 V2000 2.9329 15.6808 16.3308 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6738 14.3537 16.3141 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9070 14.4079 15.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4240 15.8088 15.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2747 16.8590 16.2298 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8205 16.8356 16.8101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 16.0702 13.9191 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5698 17.3854 13.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8322 18.3293 14.7680 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5653 18.3104 15.6655 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1373 19.7608 14.3108 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3318 20.7563 15.4876 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9799 20.8039 16.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5710 19.4182 16.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3820 19.9761 13.4630 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6696 21.4744 13.5924 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7389 22.0449 14.6957 C 0 0 2 0 0 0 0 0 0 0 0 0 4.0499 14.0277 17.6527 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2814 16.4946 17.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7024 17.9266 15.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 20.3419 16.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8818 17.6138 12.4360 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2832 20.0983 13.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3778 23.2404 15.4717 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8368 22.4279 14.1947 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7474 24.4556 14.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4462 23.7613 16.5770 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7842 25.4172 15.1645 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2169 24.8835 15.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2974 25.8047 15.6195 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7225 18.5599 14.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0409 27.1398 15.1769 O 0 0 0 0 0 0 0 0 0 0 0 0 12.1917 25.7900 17.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 13.7146 25.4176 15.1893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0622 15.6163 16.9948 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5530 15.9030 15.3256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9999 13.5584 15.9758 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6367 13.9349 14.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7224 13.8141 15.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8602 16.8144 17.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2829 17.7590 16.5633 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0340 15.3308 13.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0047 21.4893 17.0726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1960 21.1755 15.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5744 19.5060 17.1969 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 19.1543 17.5704 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2307 19.7056 12.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2299 19.3895 13.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7288 21.6051 13.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4721 21.9734 12.6376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2365 13.8300 18.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3183 16.6679 17.0472 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1185 17.0872 18.2567 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2188 15.4378 17.6286 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5491 21.0129 17.3236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3144 19.3356 16.8694 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4353 20.3477 15.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2999 22.9010 15.9604 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8365 25.0401 14.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0889 24.1022 13.5893 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3980 23.7402 16.2585 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6584 24.8037 16.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5325 23.1585 17.4869 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5847 25.5686 16.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7077 26.3879 14.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4244 24.7210 13.9467 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2708 23.9040 15.5062 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7279 27.7189 15.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0608 26.2766 17.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1230 24.7688 17.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3126 26.3514 17.4830 H 0 0 0 0 0 0 0 0 0 0 0 0 14.4649 26.0810 15.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9490 24.3839 15.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8154 25.4634 14.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 56.2805 > -15.6567 > -16.3701 > 42.7153 > 0.0000 > 1.8566 > -27.7171 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 32 0.65 L1 H 18 51 P1 7457 0.09 > -15.6567 > -16.3701 > 58.7336 > 0.0000 > 1.8566 > -27.7171 > [ 7623 707 706 703 ] final -138.85 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 116.87 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -123.19 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 170.37 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 44.86 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 172.21 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 149.17 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 161.31 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 166.96 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 43.78 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -166.54 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -175.24 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -103.21 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -174.85 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.2911 7.8095 10.2689 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.3916 12.8201 12.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.4413 12.3998 7.5512 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.6827 17.2586 13.3478 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.6802 22.3293 10.6415 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2693 21.6049 13.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.6544 28.0257 13.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.5844 20.0025 13.9289 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.7311 21.6916 7.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.7153 17.3016 7.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.7934 11.5914 20.4705 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1975 9.2055 21.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.5601 16.7310 15.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6190 18.3420 14.9563 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 0.8525 7.3032 10.8366 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.0353 7.7397 11.8745 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.0684 11.4743 11.3847 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.2464 12.9051 10.6181 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.7139 11.6551 6.1302 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.7860 10.9377 7.2664 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.0101 15.8256 12.9706 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.2888 15.8891 13.9842 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.3110 23.8300 11.1512 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.3423 23.6193 9.9027 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0617 22.8444 14.2463 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.1662 23.1250 12.6410 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.0888 28.1509 13.3322 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.2407 28.8972 12.4474 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.0312 18.5513 14.4146 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.1512 19.4599 13.3818 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.9538 20.5077 7.9846 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.3607 22.0292 7.9931 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 2.1005 16.5998 7.2951 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.9259 15.7011 7.9873 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.9807 11.9816 22.0392 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0744 11.0224 21.2972 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -4.0375 9.7006 20.3728 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.4919 10.7912 21.4588 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -1.4785 17.8181 14.6022 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.5503 18.2381 15.7605 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.0810 18.6495 14.5228 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.6703 17.1295 14.4290 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7keto,25-hydroxycholesterol_3D|sdf|1|dock2 -GOLD- 1251519383D 1 1.00000 0.00000 74 77 0 0 0 0 0 0 0 0 1 V2000 3.1142 15.7925 16.3516 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7072 14.4210 16.0727 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8914 14.5057 15.1001 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5403 15.8770 15.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 16.7377 16.2831 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1434 16.7596 16.9487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0475 16.2803 13.8344 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7699 17.5652 13.6909 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1905 18.2719 14.9739 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9759 18.2274 15.9401 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6235 19.7230 14.7323 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9827 20.4853 16.0376 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6825 20.5413 16.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1548 19.1338 17.1842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8396 19.9541 13.8481 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2921 21.3748 14.1960 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4848 21.8418 15.4367 C 0 0 2 0 0 0 0 0 0 0 0 0 4.1134 13.8420 17.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5778 16.0958 17.2609 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0382 17.7042 15.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1097 19.8062 16.8578 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0453 17.9526 12.5594 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7806 20.2386 14.2428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2863 22.8238 16.3492 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6046 22.3886 15.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1639 23.8439 15.5649 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3556 23.6344 17.2643 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6633 25.0404 16.3844 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7918 25.7974 15.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1466 27.1542 16.3139 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1319 18.6650 15.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9964 27.9994 16.2290 O 0 0 0 0 0 0 0 0 0 0 0 0 12.4702 26.9525 17.7973 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3136 27.8557 15.6143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2764 15.7035 17.0539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7100 16.2146 15.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9357 13.7623 15.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5241 14.2264 14.1039 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6593 13.7722 15.3744 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2360 16.5527 18.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6959 17.7591 16.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9942 15.6797 12.9329 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8235 21.0701 17.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9098 21.0940 16.3098 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1972 19.2424 17.7065 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8349 18.6730 17.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6074 19.8777 12.7819 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6376 19.2342 14.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3702 21.3594 14.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1010 22.0423 13.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3174 13.7277 17.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4759 16.4863 18.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4519 15.0106 17.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6121 16.2928 16.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9048 18.7543 17.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0755 19.8375 16.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2442 20.3014 17.8248 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9553 22.2461 16.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5689 24.2484 14.7353 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0161 23.3272 15.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7035 22.9789 17.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6859 24.2745 16.6875 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9262 24.2545 17.9635 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0385 24.6984 17.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8303 25.7273 16.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5071 25.9498 14.6183 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6866 25.1605 15.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7348 28.0611 15.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2670 26.2112 17.9271 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5919 26.6179 18.3589 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8384 27.8819 18.2461 H 0 0 0 0 0 0 0 0 0 0 0 0 14.2063 27.2228 15.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0525 28.1433 14.5903 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5700 28.7894 16.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 54.3524 > -18.7915 > -15.5908 > 40.0918 > 0.0000 > 2.2882 > -31.3202 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score L1 H 18 51 P1 7457 0.05 L1 H 32 68 P1 1128 1.00 > -18.7915 > -15.5908 > 55.1263 > 0.0000 > 2.2882 > -31.3202 > [ 7623 707 706 703 ] final 12.61 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 94.54 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 25.63 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -54.53 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -101.87 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 122.41 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -19.51 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 108.05 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 132.13 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -50.06 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -176.01 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -109.87 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -119.70 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -158.22 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.5555 7.5719 11.9108 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.3912 12.4770 12.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.9274 10.8263 6.8348 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.1642 15.6919 13.9032 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.5368 24.0995 10.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1864 21.8074 13.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.2214 28.5956 12.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7235 19.3185 14.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.7972 21.1430 7.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.9528 16.9985 7.2845 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.6970 11.6810 20.5513 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1325 10.1776 21.9463 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.3707 16.6982 14.9592 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6811 18.0800 14.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.5688 7.9120 10.6837 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.0598 7.3702 10.3740 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.2445 11.5619 11.0770 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.0708 13.1631 10.8076 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.1698 12.1128 7.8015 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.8476 12.0645 6.3166 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.8729 17.2425 13.5044 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -3.9412 16.0498 12.8910 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.3772 23.1892 9.8409 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.4206 22.4775 10.9567 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0522 23.4035 13.6825 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2593 22.3620 12.4419 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 10.8384 28.6595 12.8836 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.9342 27.8147 13.9492 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.3231 18.6145 13.9574 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.7190 20.0857 13.3699 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.5114 20.7799 8.2048 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.7366 22.3095 7.6793 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.3120 15.6065 7.8322 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.4682 16.9996 7.9510 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.1069 11.9216 22.1077 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0454 10.9922 21.1474 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.6131 8.9805 20.9544 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.9819 10.5323 20.6044 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -1.5058 18.0568 14.7264 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.7137 18.0326 15.8251 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.2685 18.8249 14.6147 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.4202 17.2181 14.3661 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7keto,25-hydroxycholesterol_3D|sdf|1|dock5 -GOLD- 1251519403D 1 1.00000 0.00000 74 77 0 0 0 0 0 0 0 0 1 V2000 7.2052 13.8913 16.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7607 13.4798 16.2959 C 0 0 1 0 0 0 0 0 0 0 0 0 4.8038 14.6702 16.4465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4597 16.0320 16.2905 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6390 16.1467 15.3150 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6616 14.9860 15.5577 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9956 17.0626 17.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 18.4363 16.8593 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 18.7081 15.6356 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3919 17.5266 15.5112 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1510 20.0370 15.7346 C 0 0 1 0 0 0 0 0 0 0 0 0 8.0998 20.2970 14.5321 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1560 19.1781 14.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5134 17.7855 14.4735 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3251 21.3124 15.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3053 22.4182 15.4078 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5982 21.7407 14.8798 C 0 0 2 0 0 0 0 0 0 0 0 0 5.6572 12.9108 14.9901 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0650 16.0342 13.8794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7096 18.7457 14.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3745 20.2899 13.1618 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1874 19.2870 17.6767 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7527 20.0021 16.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3171 22.5799 13.7761 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2930 21.6584 15.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6544 24.0379 14.2080 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6323 21.9222 13.3307 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7885 24.1690 15.2323 C 0 0 0 0 0 0 0 0 0 0 0 0 10.6689 25.4572 16.0609 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9890 25.8979 16.7301 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9057 17.4653 16.4856 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9377 26.1762 15.6973 O 0 0 0 0 0 0 0 0 0 0 0 0 11.7633 27.1914 17.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5755 24.8216 17.6470 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8667 13.0248 16.4086 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3252 14.2439 17.5617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4820 12.6910 17.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3525 14.6098 17.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9848 14.5912 15.7212 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9230 14.5170 14.6002 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6091 15.3718 15.9527 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1861 16.9622 17.7334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8863 19.2728 13.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7236 19.2360 15.5217 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3056 17.0364 14.5869 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1351 17.6646 13.4550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9266 21.5001 16.8099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 21.2841 15.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8286 23.0467 14.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5354 23.0426 16.2777 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7385 12.6149 14.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5258 16.9376 13.5783 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8516 15.8776 13.1345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 15.2098 13.7882 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0627 20.3612 12.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7837 19.3815 13.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6875 21.1380 13.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6708 22.6402 12.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7585 24.4819 14.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8817 24.6458 13.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1989 21.5418 14.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2911 22.6392 12.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4478 21.0833 12.6517 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7523 24.1778 14.7205 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7701 23.3058 15.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8942 25.3171 16.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3256 26.2607 15.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6517 26.9811 15.2328 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7070 27.5710 17.9269 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0641 27.0406 18.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3695 27.9809 16.8688 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8761 24.5452 18.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8473 23.9214 17.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5039 25.1722 18.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 53.3713 > -14.4474 > -16.2594 > 39.4005 > 0.0000 > 0.0000 > -29.9024 > -14.4474 > -16.2594 > 54.1757 > 0.0000 > 0.0000 > -29.9024 > [ 7623 707 706 703 ] final 158.63 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 106.43 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -48.77 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -27.17 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -34.74 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -147.40 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 46.10 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 70.48 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 119.53 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -39.20 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -158.17 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -105.15 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -81.34 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -134.48 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.3858 7.4851 10.1302 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.3816 12.6644 12.0688 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.8349 11.4673 7.7634 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.8624 15.4486 13.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.1794 23.2087 11.2839 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2831 21.9278 12.6529 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.2042 28.0137 13.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.4194 18.8084 14.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.7502 20.9581 7.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.8490 17.1407 7.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.8899 11.5107 20.4171 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1513 10.2497 21.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.7628 16.8828 15.3957 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6408 17.7058 14.8457 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.1905 7.4370 11.7451 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.6090 7.9326 11.1057 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.1556 11.4983 11.2388 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.1692 13.0379 10.6947 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.7878 12.4782 6.9159 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.3228 11.0537 6.2670 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.1741 17.0439 13.7665 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -3.9438 16.4934 12.8447 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.0703 24.0969 10.2516 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.0874 22.4669 10.1553 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1265 22.1968 14.2501 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.0876 23.4475 13.2008 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.9661 28.8949 12.4067 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.8238 28.1653 13.5893 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.0924 19.0347 13.5848 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.2561 20.1792 13.6375 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.3891 20.9422 8.2441 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.9062 22.3334 7.5631 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.4729 15.6235 7.7571 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.4118 16.8395 8.0059 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.8758 12.0245 21.9611 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0821 11.0608 21.4292 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.5726 8.9668 21.0191 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -4.0034 10.4733 20.5590 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -1.5332 17.4768 14.5106 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.2914 18.4267 15.6012 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.6075 18.9591 14.7470 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.1217 17.4607 14.3162 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7keto,25-hydroxycholesterol_3D|sdf|1|dock6 -GOLD- 1251519413D 1 1.00000 0.00000 74 77 0 0 0 0 0 0 0 0 1 V2000 5.3855 15.4624 17.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3314 14.9891 16.6573 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8187 16.1422 15.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7530 17.3380 15.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2625 17.0673 15.7640 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5947 16.0945 16.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 18.5694 15.6019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0674 19.7745 15.4334 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5304 19.5515 15.0700 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0618 18.4167 15.9868 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3799 20.8161 15.2440 C 0 0 1 0 0 0 0 0 0 0 0 0 8.8893 20.5906 14.9527 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3729 19.5821 16.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6017 18.2546 15.9236 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0339 22.0182 14.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2965 22.8835 14.4156 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4208 22.0571 15.0953 C 0 0 2 0 0 0 0 0 0 0 0 0 4.8985 13.9572 15.8490 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 16.4045 14.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5412 19.2521 14.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1678 20.0499 13.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5330 20.8752 15.5293 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 21.1442 16.2908 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8433 22.4032 14.5512 C 0 0 1 0 0 0 0 0 0 0 0 0 9.4113 22.3131 16.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2542 23.8919 14.7538 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9285 21.5386 15.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4031 24.3346 16.2147 C 0 0 0 0 0 0 0 0 0 0 0 0 11.8383 25.8036 16.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 12.2499 26.2272 17.7557 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8455 18.7400 17.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3698 25.4299 18.1487 O 0 0 0 0 0 0 0 0 0 0 0 0 12.6969 27.6921 17.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1299 26.0240 18.7793 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7391 14.6185 18.2497 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9415 16.1886 18.3374 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4933 14.5368 17.1998 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8587 16.4737 16.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6184 15.7857 14.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2522 15.2908 16.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1693 16.6056 17.7269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 18.7528 15.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4361 19.3576 15.9001 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2493 20.0012 17.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9421 17.6103 16.7425 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9010 17.7466 15.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1752 22.5793 14.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8028 21.7214 13.3490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5543 23.1666 13.3899 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1025 23.7974 14.9872 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1814 13.5706 15.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6905 16.0149 14.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0187 15.5606 14.1696 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 17.1133 13.5895 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2166 19.7854 13.3690 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5822 19.1537 13.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9178 20.7980 12.7675 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8772 22.1963 13.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4830 24.5297 14.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1821 24.1004 14.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7534 21.4311 16.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9151 21.9954 15.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9581 20.5350 14.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1486 23.7153 16.7165 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4475 24.2020 16.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0216 26.4450 15.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6911 25.9606 15.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 14.0881 25.5824 17.5113 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0888 27.9842 18.7335 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8714 28.3641 17.4960 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5111 27.8500 17.0363 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2002 26.5055 18.4600 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9360 24.9605 18.9553 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4143 26.4389 19.7535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 49.8527 > -13.6640 > -14.2594 > 36.4066 > 0.0000 > 0.0000 > -27.7171 > -13.6640 > -14.2594 > 50.0591 > 0.0000 > 0.0000 > -27.7171 > [ 7623 707 706 703 ] final -135.12 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 132.02 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 174.69 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -175.29 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -160.66 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 28.50 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 136.35 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -143.56 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -100.81 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -54.05 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -166.62 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 154.08 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 104.75 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -78.32 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.3340 7.8254 10.3091 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4360 13.0199 11.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.8431 12.3731 6.6731 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.8636 17.2386 13.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.1225 24.0428 10.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.0445 23.1669 14.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.4915 27.9391 13.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.8878 20.1456 13.4339 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.6484 22.2705 7.7434 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.9847 16.9418 7.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.7926 11.5922 20.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.4098 8.9834 21.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.5866 18.2420 14.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.0332 17.1408 14.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 0.8642 7.3065 10.7765 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.9804 7.7205 11.8941 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.9327 11.4941 11.5920 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3373 12.6842 10.5496 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.1656 10.9125 6.4370 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.9297 11.7073 7.8439 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -3.9435 16.0379 12.8942 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.1733 15.6969 13.9130 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.0323 22.4182 10.2192 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.1757 23.3057 11.2893 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.2151 22.7848 12.4620 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2391 21.6115 13.5975 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.0578 28.2677 13.1599 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.4356 28.8676 12.5209 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.6657 19.1488 14.4582 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.2182 18.7183 13.8368 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.8140 21.2522 7.2409 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.5909 20.7018 8.1725 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.2519 15.6087 7.8587 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.4961 17.0545 7.9283 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.9817 11.9811 22.0399 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0743 11.0221 21.2960 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -4.0598 10.1968 20.4192 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.2559 10.5187 21.8037 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.8291 17.8053 15.8366 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.1800 16.7293 14.7938 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 1.4211 18.6689 14.9515 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 -0.0798 18.3199 14.4109 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7keto,25-hydroxycholesterol_3D|sdf|1|dock4 -GOLD- 1251519393D 1 1.00000 0.00000 74 77 0 0 0 0 0 0 0 0 1 V2000 6.0134 13.1446 16.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5458 13.1132 15.7792 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8398 14.4304 16.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7701 15.6192 16.3027 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0387 15.6632 15.4400 C 0 0 2 0 0 0 0 0 0 0 0 0 6.7758 14.2825 15.4846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4546 16.5622 17.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2651 17.7905 17.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2854 18.1019 16.2865 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0323 16.7786 15.9673 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2840 19.1864 16.7084 C 0 0 1 0 0 0 0 0 0 0 0 0 8.3800 19.4644 15.6427 C 0 0 2 0 0 0 0 0 0 0 0 0 9.1772 18.1540 15.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2799 16.9853 15.0716 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7304 20.5713 17.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9490 21.4927 16.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1235 20.6666 16.3175 C 0 0 2 0 0 0 0 0 0 0 0 0 4.4587 12.8494 14.3783 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5986 15.9642 13.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7125 18.4556 15.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8073 19.8863 14.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0271 18.5163 18.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7719 18.8395 17.6344 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1030 21.5289 15.4595 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6998 20.2686 17.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7602 22.7061 16.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2420 20.6796 14.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9050 23.9748 16.3482 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7528 25.2132 16.6765 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9285 26.5045 16.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4241 16.4157 16.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9267 26.5480 15.8516 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2157 26.4650 18.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7805 27.7719 16.7645 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4943 12.1956 15.9067 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0997 13.2519 17.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0445 12.2808 16.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2891 14.2745 17.0651 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 14.6770 15.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0302 13.9658 14.4647 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7381 14.3661 16.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5750 16.5023 17.8394 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9876 18.2438 14.7848 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6492 17.9003 16.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8888 16.0738 15.0654 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9876 17.1533 14.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2812 20.6405 18.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9652 20.8663 16.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6869 22.3473 16.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2137 21.8678 17.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5316 12.6371 14.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4081 15.8017 13.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7675 15.3263 13.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2857 17.0054 13.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5768 19.9772 13.4941 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0678 19.1742 13.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3123 20.8607 14.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5551 21.9610 14.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6891 22.9876 15.7259 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0551 22.3708 17.2418 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6850 20.0273 15.6353 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0598 21.3038 14.5104 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8859 20.0461 14.0556 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1569 23.8524 17.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3797 24.1400 15.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4905 25.3612 15.8770 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3118 25.0097 17.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3571 26.7929 15.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6785 27.4018 18.4134 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9210 26.3008 19.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4630 25.6689 18.2476 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3770 27.7803 15.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1610 28.6747 16.7928 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4632 27.8536 17.6184 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 49.5946 > -17.6709 > -16.6502 > 37.4434 > 0.0000 > 1.1109 > -31.3202 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score L1 H 18 51 P1 705 0.02 L1 H 32 68 P1 1128 0.53 > -17.6709 > -16.6502 > 51.4846 > 0.0000 > 1.1109 > -31.3202 > [ 7623 707 706 703 ] final 14.07 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 42.02 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -13.89 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 66.27 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 79.82 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 117.23 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -154.44 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 62.08 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 132.29 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -67.19 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -156.43 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -33.27 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -128.60 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -135.09 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.5336 7.5640 11.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.6703 11.7189 11.9343 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.7682 11.0360 7.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -3.9453 16.0641 12.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.0368 22.4276 10.2177 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1756 21.8642 14.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.9106 28.5294 13.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.3167 18.7183 14.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.7975 21.1454 7.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 2.0639 16.7428 7.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.9111 11.4940 20.4082 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.6769 10.8279 21.1544 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.2615 16.7111 14.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6437 17.7149 14.8483 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.5758 7.9149 10.7064 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.0749 7.3753 10.3561 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.4236 12.2046 10.5762 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.6105 13.2840 11.4929 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.5412 12.4680 7.4244 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.6364 11.4982 6.1140 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.1586 15.6781 13.9033 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.8828 17.2395 13.5126 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.1753 23.2978 11.2895 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.1190 24.0526 10.1911 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0563 23.4290 13.6015 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2660 22.2794 12.4609 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.6949 27.8241 13.8975 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.3766 28.7167 12.5676 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.0873 19.1538 13.5151 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.3645 20.1509 13.7179 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.5130 20.7780 8.2042 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.7346 22.3089 7.6807 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.0557 15.6473 7.9393 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.6127 17.2163 7.8462 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.8551 12.0321 21.9429 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0815 11.0700 21.4562 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1065 9.4866 21.8779 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.9402 9.3712 20.4786 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -1.5445 18.1708 14.8093 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.7849 17.9055 15.8377 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.5982 18.9575 14.7438 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.1281 17.4531 14.3168 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7keto,25-hydroxycholesterol_3D|sdf|1|dock3 -GOLD- 1251519383D 1 1.00000 0.00000 74 77 0 0 0 0 0 0 0 0 1 V2000 6.2645 14.1198 16.1388 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7861 14.1617 15.7880 C 0 0 1 0 0 0 0 0 0 0 0 0 4.1701 15.5315 16.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 16.6680 16.2041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4156 16.6025 15.3044 C 0 0 2 0 0 0 0 0 0 0 0 0 7.0710 15.1826 15.3830 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9429 17.6621 17.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8292 18.8449 17.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8319 19.0525 16.0451 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4891 17.6754 15.7578 C 0 0 2 0 0 0 0 0 0 0 0 0 7.9053 20.0903 16.3944 C 0 0 1 0 0 0 0 0 0 0 0 0 8.9822 20.2609 15.2875 C 0 0 2 0 0 0 0 0 0 0 0 0 9.6963 18.9008 15.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7184 17.7722 14.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4439 21.5165 16.6542 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7110 22.3583 16.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8159 21.4411 15.8920 C 0 0 2 0 0 0 0 0 0 0 0 0 4.6402 13.8503 14.4019 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9490 16.8735 13.8512 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 19.4067 15.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3929 20.6634 13.9110 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6643 19.6200 18.1109 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4004 19.7503 17.3193 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8175 22.2095 14.9724 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3938 21.0419 16.7395 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7140 23.2341 15.7290 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7562 21.2472 14.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1160 24.6386 15.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 12.0646 25.5912 16.6222 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6432 27.0754 16.5551 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8886 17.3268 16.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7236 27.4974 15.1914 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1863 27.2210 17.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5435 27.9846 17.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6801 13.1342 15.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3907 14.2633 17.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2525 13.3810 16.3421 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6406 15.4449 17.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4203 15.7927 15.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2745 14.8124 14.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0521 15.2280 15.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0813 17.6795 17.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4877 18.9138 14.4334 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1819 18.6560 16.1399 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2719 16.8262 14.8320 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4044 17.9176 13.7822 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0307 21.6506 17.6580 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6753 21.8290 15.9383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4804 23.2023 15.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0281 22.7545 17.4517 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 13.6816 14.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0979 16.2470 13.5670 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6333 17.9118 13.7089 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7380 16.6625 13.1226 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1056 21.7169 13.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0975 20.4942 13.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4920 20.0841 13.6853 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2546 22.7642 14.2110 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6576 23.3436 15.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 11.9814 22.8379 16.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5435 21.7908 13.6940 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2224 20.6783 13.4651 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2401 20.5493 14.9192 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1776 24.5858 16.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9010 25.0487 14.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0772 25.4746 16.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1019 25.2827 17.6756 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6275 27.3286 14.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8973 28.2767 17.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0205 26.7648 17.9861 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5068 26.7537 16.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5970 27.8745 17.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2582 29.0370 17.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4421 27.7528 18.4622 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 48.9964 > -18.3605 > -16.0841 > 36.5810 > 0.0000 > 1.8218 > -31.3202 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 32 0.91 > -18.3605 > -16.0841 > 50.2989 > 0.0000 > 1.8218 > -31.3202 > [ 7623 707 706 703 ] final 15.32 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 127.86 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 73.24 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -68.97 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -156.76 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 78.81 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 137.79 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 103.06 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 29.50 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 68.80 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -118.48 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -48.13 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 123.88 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -134.20 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.5149 7.5573 11.9014 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4205 12.9688 11.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.3401 11.0797 6.2543 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.2815 15.8824 13.9761 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.0882 24.0756 10.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.0985 22.4163 14.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.5111 27.9478 13.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7007 19.2451 14.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.7191 20.6125 8.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.4802 17.0119 7.9407 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.4220 11.1631 20.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.5509 10.8138 21.3605 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.4983 18.0040 14.7009 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6394 17.7016 14.8445 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.5813 7.9171 10.7260 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.0881 7.3798 10.3411 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.9706 11.4822 11.5363 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3152 12.7474 10.5631 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.8242 11.4361 7.7561 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.7776 12.4860 6.9465 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.6899 17.2657 13.3557 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.0061 15.8348 12.9664 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.0690 22.4493 10.1767 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.1735 23.2415 11.2890 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1118 23.3833 12.9852 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2881 21.7690 12.8131 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.0590 28.2543 13.1793 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.4147 28.8722 12.5109 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.2747 18.6557 13.9055 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.7904 20.1183 13.3941 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.5267 22.2062 7.8414 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.8069 21.4174 7.2045 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.9683 16.9860 7.2826 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.2948 15.6067 7.8399 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.5283 12.0760 21.4260 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.8938 11.3594 21.9631 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1607 9.2838 21.7541 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -4.0129 9.5883 20.3948 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.6814 18.0808 15.8155 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.4166 16.6934 14.9961 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.6119 18.9597 14.7485 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.1188 17.4643 14.3159 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7keto,25-hydroxycholesterol_3D|sdf|1|dock1 -GOLD- 1251519373D 1 1.00000 0.00000 74 77 0 0 0 0 0 0 0 0 1 V2000 6.1394 13.8085 16.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 13.7931 15.7369 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9908 15.1365 16.0669 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9503 16.3113 16.1572 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1806 16.2979 15.2397 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8926 14.9047 15.3037 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6928 17.2926 17.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 18.5092 17.1259 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5106 18.7599 15.9840 C 0 0 2 0 0 0 0 0 0 0 0 0 7.2175 17.4108 15.6821 C 0 0 2 0 0 0 0 0 0 0 0 0 7.5472 19.8381 16.3221 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6006 20.0547 15.2008 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3662 18.7242 15.0842 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4285 17.5592 14.7267 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0337 21.2441 16.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2641 22.1358 16.4062 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3957 21.2649 15.7980 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5024 13.4808 14.3517 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6832 16.5550 13.7943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9073 19.0940 15.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9764 20.4382 13.8343 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3511 19.2741 18.0682 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0684 19.5149 17.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3531 22.0752 14.8674 C 0 0 1 0 0 0 0 0 0 0 0 0 10.0009 20.8860 16.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0622 23.2690 15.5731 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4521 21.1830 14.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1317 24.5636 14.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6605 25.7426 15.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5594 26.5315 16.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6441 17.0750 16.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4657 26.7195 15.4245 O 0 0 0 0 0 0 0 0 0 0 0 0 10.0490 25.7139 17.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 11.0350 27.9067 16.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5900 12.8408 15.8145 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2752 13.9532 17.1458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1612 12.9901 16.2954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 15.0259 17.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2205 15.3703 15.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0960 14.5462 14.2862 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8780 14.9872 15.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8406 17.2739 17.7100 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1457 18.7709 14.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8747 18.4956 16.0300 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0190 16.6357 14.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0942 17.6954 13.6948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6298 21.3585 17.6039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2432 21.5284 15.8901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9910 22.9723 15.7546 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5791 22.5410 17.3737 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6045 13.1284 14.2259 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4567 16.3484 13.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8260 15.9246 13.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3867 17.5977 13.6436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7133 20.4866 13.0285 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2086 19.7277 13.5131 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5022 21.4237 13.8823 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7777 22.4845 14.0273 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0961 22.9752 15.7981 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5840 23.4679 16.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8624 20.4982 15.0203 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2989 21.7739 13.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 11.0681 20.5803 13.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1384 24.8224 14.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 11.7871 24.4108 13.8893 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2210 26.4187 14.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3704 25.3483 16.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7963 27.1941 14.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5373 26.3563 18.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8663 25.1961 18.0289 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3133 24.9696 17.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4219 28.5077 15.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2295 28.4608 17.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8283 27.8055 17.5511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 46.1313 > -20.4689 > -20.4059 > 37.8252 > 0.0000 > 2.0000 > -32.9964 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score L1 H 32 68 P1 1128 1.00 > -20.4689 > -20.4059 > 52.0096 > 0.0000 > 2.0000 > -32.9964 > [ 7623 707 706 703 ] final -148.25 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 124.86 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 149.23 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 146.62 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 77.97 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 128.06 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -17.75 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 60.49 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -161.89 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -17.09 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final 170.62 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 174.98 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 160.22 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -141.81 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.1729 7.7661 10.1815 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4108 12.9301 11.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.8498 12.1086 6.3565 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.3855 17.1650 13.1208 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.0193 22.4141 10.2382 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1980 21.7521 13.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.2058 28.5805 12.7312 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.2962 18.7027 14.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.4520 22.1023 7.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.5756 17.3586 7.3864 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.5884 11.8003 20.6981 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.2561 9.1094 21.5625 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.5441 17.4527 14.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6694 17.8181 14.8755 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 0.8397 7.3010 10.9905 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.1672 7.7857 11.8087 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.9977 11.4767 11.4954 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.2978 12.7920 10.5753 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.9520 10.8194 6.7810 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.1366 12.0667 7.8187 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.2065 15.5479 13.1576 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3917 16.2610 14.0257 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.1771 23.3281 11.2887 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.1348 24.0359 10.1713 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0487 23.3674 13.7681 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2510 22.4538 12.4298 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 10.8252 28.6733 12.8617 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.9630 27.8161 13.9519 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.0884 19.1769 13.5028 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.3841 20.1435 13.7337 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.3742 20.5378 7.7038 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.2214 21.5855 8.1937 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.7697 15.7571 7.5995 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.3903 16.4864 8.0811 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.2924 11.8191 22.1651 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.9692 10.9746 20.9422 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -4.0598 9.8593 20.3626 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.4107 10.7292 21.5828 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.2719 18.4358 15.5871 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.7800 16.8937 15.4129 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.4967 18.9336 14.7071 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.2038 17.3730 14.3260 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7keto,25-hydroxycholesterol_3D|sdf|1|dock9 -GOLD- 1251519433D 1 1.00000 0.00000 74 77 0 0 0 0 0 0 0 0 1 V2000 5.7594 13.6815 16.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2617 13.8467 15.8471 C 0 0 1 0 0 0 0 0 0 0 0 0 3.7645 15.1910 16.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8436 16.2502 16.5465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9950 16.2431 15.5317 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5629 14.7937 15.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7541 17.1274 17.5616 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7189 18.2392 17.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6301 18.5456 16.5415 C 0 0 2 0 0 0 0 0 0 0 0 0 7.1704 17.1880 16.0164 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7940 19.4699 16.9188 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7785 19.7328 15.7459 C 0 0 2 0 0 0 0 0 0 0 0 0 9.3927 18.3639 15.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3164 17.3473 14.9855 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4491 20.8697 17.4045 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7473 21.6607 17.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7356 20.7758 16.4164 C 0 0 2 0 0 0 0 0 0 0 0 0 3.9754 13.7336 14.4525 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4212 16.7318 14.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0032 19.0423 15.7936 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0978 20.3477 14.4959 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6865 18.8879 18.7653 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3454 18.9828 17.7402 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6998 21.6088 15.5132 C 0 0 1 0 0 0 0 0 0 0 0 0 10.3588 20.2363 17.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5511 22.6553 16.2917 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6790 20.7066 14.7464 C 0 0 0 0 0 0 0 0 0 0 0 0 11.1895 24.1213 16.0218 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9306 25.0796 16.9666 C 0 0 0 0 0 0 0 0 0 0 0 0 11.6000 26.5701 16.7345 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6300 16.6915 16.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8384 26.8673 15.3564 O 0 0 0 0 0 0 0 0 0 0 0 0 10.1159 26.8216 17.0172 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4609 27.5066 17.5861 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0884 12.7176 15.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9887 13.6708 17.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7300 13.0268 16.3433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3164 15.0032 17.3803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9694 15.5905 15.7543 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6527 14.5540 14.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5838 14.7220 15.7562 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9563 17.1000 18.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1143 18.4377 14.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9434 17.9677 16.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8075 16.3810 14.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9227 17.6476 14.0108 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1347 20.8879 18.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6422 21.3154 16.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5142 22.5967 16.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1728 21.9051 18.2015 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1049 12.8035 14.1988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1687 17.7965 14.1956 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1329 16.5943 13.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4995 16.2057 13.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2296 19.7754 14.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7487 21.3698 14.6722 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7921 20.3868 13.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1109 22.1547 14.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6042 22.5266 16.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4978 22.4526 17.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4793 21.2917 14.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1826 20.1827 13.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1447 19.9704 15.4098 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1165 24.2697 16.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4417 24.3720 14.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0113 24.9187 16.8601 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6639 24.8160 17.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5271 27.7722 15.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8114 26.3514 17.9593 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4815 26.4306 16.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9162 27.8931 17.1294 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5288 27.3461 17.4070 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2230 28.5578 17.3909 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2647 27.3512 18.6534 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 44.5749 > -16.3448 > -17.5656 > 36.8660 > 0.0000 > 0.0774 > -27.7171 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score L1 H 18 51 P1 705 0.04 > -16.3448 > -17.5656 > 50.6908 > 0.0000 > 0.0774 > -27.7171 > [ 7623 707 706 703 ] final -23.29 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 161.89 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 17.87 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 145.28 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 174.46 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 149.30 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final -27.53 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 109.60 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -154.60 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 44.73 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final 161.62 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 66.77 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 43.08 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -133.82 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.0955 7.7631 11.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.6135 13.2775 11.4948 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.8785 10.8378 6.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.3698 17.1553 13.1094 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.2972 23.7558 9.9668 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2377 21.6147 13.5830 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.3013 28.6607 12.6315 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7294 19.3413 14.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.3646 22.1729 7.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.7042 17.2929 7.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.5363 11.8727 20.8147 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -4.0261 9.6702 20.3822 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.2343 18.4442 15.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6375 17.6960 14.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.2413 7.7886 10.2197 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 0.8435 7.3011 10.9090 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.6678 11.7122 11.9361 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.4236 12.2066 10.5756 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.2429 12.2057 7.7536 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.8238 11.9601 6.2474 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.2202 15.5359 13.1698 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3938 16.2828 14.0250 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.7785 22.3157 10.5193 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.2536 23.6972 11.2140 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0462 23.1621 14.0486 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2136 22.7975 12.4657 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 10.8880 28.5934 12.9862 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.8042 27.8152 13.9277 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.3391 18.6028 13.9735 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.6972 20.0745 13.3632 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.4618 20.5831 7.6357 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.2218 21.4691 8.2222 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 2.0983 16.6152 7.2932 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.9392 15.6944 7.9826 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.4175 11.7411 22.1764 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.8966 10.9797 20.8135 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.5090 10.8008 21.4321 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.1860 9.2230 21.7020 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.8003 16.9229 15.4437 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.5565 17.4080 14.5034 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.6176 18.9606 14.7505 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.1149 17.4690 14.3156 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7keto,25-hydroxycholesterol_3D|sdf|1|dock10 -GOLD- 1251519443D 1 1.00000 0.00000 74 77 0 0 0 0 0 0 0 0 1 V2000 7.2841 16.4394 16.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5457 15.9072 15.7787 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7865 17.0227 15.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2938 18.4259 15.3348 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7957 18.6000 15.5986 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2949 17.5328 16.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 19.4410 15.3631 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 20.8460 15.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3286 21.1433 15.4047 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0949 20.0410 16.1846 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7073 22.5307 15.9370 C 0 0 1 0 0 0 0 0 0 0 0 0 9.2316 22.8234 15.8673 C 0 0 2 0 0 0 0 0 0 0 0 0 9.8978 21.7940 16.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6038 20.3520 16.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0889 23.7386 15.2495 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9983 24.9039 15.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2497 24.3131 16.3512 C 0 0 2 0 0 0 0 0 0 0 0 0 7.4936 15.2873 14.9087 O 0 0 0 0 0 0 0 0 0 0 0 0 8.5298 18.3933 14.2490 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5447 21.0975 14.3322 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8159 22.7120 14.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9769 21.6949 15.7479 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3871 22.5751 16.9912 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5364 25.1682 16.1218 C 0 0 1 0 0 0 0 0 0 0 0 0 9.0468 24.3152 17.4330 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3768 26.6688 16.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 11.7309 24.6193 16.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4099 27.6159 15.8840 C 0 0 0 0 0 0 0 0 0 0 0 0 10.9837 29.0875 15.9989 C 0 0 0 0 0 0 0 0 0 0 0 0 11.9923 30.0827 15.3849 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6798 20.0539 17.2067 H 0 0 0 0 0 0 0 0 0 0 0 0 12.2866 29.6507 14.0541 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3581 31.4740 15.2954 C 0 0 0 0 0 0 0 0 0 0 0 0 13.3044 30.1553 16.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8228 15.6242 17.4943 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5617 16.8356 17.7207 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8435 15.1236 16.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 16.9611 15.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8183 16.8544 13.9639 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2079 17.0533 16.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5912 18.0056 17.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3475 19.3015 15.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9825 21.9184 16.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5421 21.9287 17.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0440 19.6722 17.0912 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1442 20.1667 15.4204 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0613 23.9284 15.5726 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0738 23.6195 14.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2585 25.4665 14.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4643 25.5741 16.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6933 14.4062 15.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3250 19.2009 13.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6165 18.3568 14.3749 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2207 17.4679 13.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9018 22.8335 14.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5983 21.7453 13.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3996 23.4841 13.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8105 25.1287 15.0599 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4740 26.7597 17.5974 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3639 27.0114 16.2615 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4464 24.3740 17.9465 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5290 25.3588 17.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1335 23.7119 16.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5422 27.3778 14.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 12.3741 27.4813 16.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8221 29.3292 17.0575 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0182 29.2044 15.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4447 29.4839 13.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1717 31.8845 16.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4094 31.4494 14.7494 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0314 32.1781 14.7940 H 0 0 0 0 0 0 0 0 0 0 0 0 13.1279 30.3547 17.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8803 29.2286 16.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 13.9502 30.9481 15.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 42.1342 > -15.6615 > -16.1865 > 33.1499 > 0.0000 > 0.6840 > -27.7171 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1078 8608 L1 22 0.01 L1 H 32 68 P1 1128 0.33 > -15.6615 > -16.1865 > 45.5812 > 0.0000 > 0.6840 > -27.7171 > [ 7623 707 706 703 ] final 22.06 input 60.00 | X-H torsion [ 7636 722 721 718 ] final -97.76 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 69.51 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -110.22 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -57.49 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 61.03 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 61.47 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -73.47 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 16.84 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 19.92 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final 123.20 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -33.64 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 98.98 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -141.41 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.4158 7.5216 11.8692 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 5.3803 12.5225 10.5410 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.3044 11.0418 6.2861 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.3861 16.5336 13.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.2222 23.5738 11.2494 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.0708 22.7040 14.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.3628 27.9151 13.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.1318 19.3816 13.4111 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.5655 20.7309 8.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.0329 17.4446 7.6132 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.5272 12.0704 21.3981 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.6739 10.8283 21.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.6271 18.3007 14.9424 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6682 17.8118 14.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.6043 7.9269 10.8341 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.1649 7.4060 10.2655 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.4797 13.1359 11.7495 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.8393 11.5433 11.7227 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.8417 11.4897 7.7806 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.7961 12.4707 6.8899 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.1959 17.0156 12.9888 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.3947 15.4292 13.3208 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.2515 23.8661 10.0233 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.8631 22.3300 10.4184 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.1476 23.2281 12.7411 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2803 21.6344 13.0714 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.7185 28.8524 12.4279 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.9116 28.3070 13.4003 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.5390 20.0532 13.8765 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.1063 18.5834 14.4413 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.6763 22.2893 7.7235 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.8120 21.2150 7.2514 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 2.0773 16.2193 7.3761 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.6291 15.9377 8.0762 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.8784 11.3751 21.9800 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.4449 11.1466 20.4223 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1074 9.4812 21.8754 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.9423 9.3762 20.4759 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.8605 17.7161 15.8284 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.1078 16.7593 14.7400 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.5027 18.9354 14.7094 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.1990 17.3776 14.3253 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ Fragment|7keto,25-hydroxycholesterol_3D|sdf|1|dock8 -GOLD- 1251519423D 1 1.00000 0.00000 74 77 0 0 0 0 0 0 0 0 1 V2000 7.0579 15.2636 15.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6034 15.3348 14.9472 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9227 16.6108 15.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8790 17.7330 15.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1752 17.8588 15.0167 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8727 16.4632 14.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5607 18.5475 16.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3986 19.7135 17.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4612 20.1438 16.2090 C 0 0 2 0 0 0 0 0 0 0 0 0 8.1815 18.8564 15.7250 C 0 0 2 0 0 0 0 0 0 0 0 0 8.4749 21.1256 16.8088 C 0 0 1 0 0 0 0 0 0 0 0 0 9.6115 21.5172 15.8244 C 0 0 2 0 0 0 0 0 0 0 0 0 10.3765 20.2141 15.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4623 19.1485 14.9029 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 22.4708 17.2875 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1958 23.3584 17.3524 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3656 22.5876 16.6841 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5539 15.2752 13.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7901 18.3768 13.6074 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9259 20.6343 15.3893 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0947 22.1480 14.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1498 20.3030 18.2603 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9234 20.6357 17.6890 H 0 0 0 0 0 0 0 0 0 0 0 0 11.3951 23.5316 15.9854 C 0 0 1 0 0 0 0 0 0 0 0 0 10.9034 22.0552 17.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1193 24.5095 16.9575 C 0 0 0 0 0 0 0 0 0 0 0 0 12.4830 22.7364 15.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6383 25.8023 16.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 13.8914 26.3348 17.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 14.3384 27.7333 16.5488 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5323 18.3480 16.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 13.2543 28.6412 16.7603 O 0 0 0 0 0 0 0 0 0 0 0 0 15.5231 28.2151 17.3917 C 0 0 0 0 0 0 0 0 0 0 0 0 14.7077 27.7603 15.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5211 14.3475 14.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1124 15.2128 16.4775 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 14.4551 15.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3384 16.3410 16.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2124 16.9872 14.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1507 16.2864 13.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8198 16.4420 15.4367 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6600 18.4265 17.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2119 20.3805 14.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8106 19.8125 16.4548 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0459 18.2284 14.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2079 19.4713 13.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4713 22.4123 18.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2166 22.8898 16.5892 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9774 24.3018 16.8415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4388 23.5801 18.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6210 15.3453 13.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 17.7480 13.1289 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3776 19.3901 13.6416 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6480 18.3893 12.9280 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3345 21.5378 14.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6490 23.1351 14.6628 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9094 22.2744 13.7855 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8745 24.1396 15.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 12.9879 23.9927 17.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4610 24.7526 17.8010 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1357 22.4042 14.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 12.7490 21.8263 15.7872 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3850 23.3390 15.0989 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8666 26.5729 16.3559 H 0 0 0 0 0 0 0 0 0 0 0 0 12.8757 25.6146 15.2632 H 0 0 0 0 0 0 0 0 0 0 0 0 14.7104 25.6168 16.8899 H 0 0 0 0 0 0 0 0 0 0 0 0 13.6789 26.3819 18.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5174 29.5118 16.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 16.3899 27.5571 17.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 15.2718 28.2487 18.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 15.8450 29.2141 17.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 15.1416 28.7225 14.7737 H 0 0 0 0 0 0 0 0 0 0 0 0 15.4147 26.9625 14.8118 H 0 0 0 0 0 0 0 0 0 0 0 0 13.8237 27.5808 14.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 6 1 1 0 0 0 0 1 35 1 0 0 0 0 1 36 1 0 0 0 0 2 3 1 0 0 0 0 2 18 1 0 0 0 0 2 37 1 0 0 0 0 3 4 1 0 0 0 0 3 38 1 0 0 0 0 3 39 1 0 0 0 0 4 5 1 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 10 5 1 0 0 0 0 5 19 1 0 0 0 0 6 40 1 0 0 0 0 6 41 1 0 0 0 0 7 8 1 0 0 0 0 7 42 1 0 0 0 0 8 9 1 0 0 0 0 8 22 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 14 10 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 17 12 1 0 0 0 0 12 21 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 16 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 24 26 1 0 0 0 0 24 27 1 0 0 0 0 24 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 29 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 30 1 0 0 0 0 29 66 1 0 0 0 0 29 67 1 0 0 0 0 30 32 1 0 0 0 0 30 33 1 0 0 0 0 30 34 1 0 0 0 0 32 68 1 0 0 0 0 33 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 34 72 1 0 0 0 0 34 73 1 0 0 0 0 34 74 1 0 0 0 0 M END > 5.2 > 2BEL|2BEL_protein|mol2 > 41.8937 > -14.8093 > -16.9193 > 33.3857 > 0.0000 > 0.0000 > -27.7171 > -14.8093 > -16.9193 > 45.9053 > 0.0000 > 0.0000 > -27.7171 > [ 7623 707 706 703 ] final -98.70 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 101.92 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -106.87 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 158.36 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -144.06 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 123.76 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 174.65 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 104.07 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -65.09 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 16.76 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -169.65 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -165.04 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 85.23 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -147.03 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.5955 7.9261 10.8229 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.3826 12.5943 12.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.2866 12.2546 7.7115 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.5296 17.2306 13.2286 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.9678 24.1554 10.3810 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1892 21.7936 13.9531 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.8745 28.2419 13.4835 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7059 19.2600 14.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.3081 21.9243 8.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.0791 17.4521 7.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.7602 11.6211 20.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1481 9.3272 21.7778 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.7460 18.4108 15.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6810 17.9005 14.8944 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.1558 7.4029 10.2735 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.4255 7.5227 11.8796 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.1909 11.5180 11.1766 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.1330 13.0889 10.7346 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.8046 11.8935 6.2116 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.8511 10.8455 7.0236 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.0974 15.6711 13.0571 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3557 16.0717 14.0177 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.1780 22.5757 10.0516 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.1858 23.0347 11.2646 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0513 23.3956 13.7033 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2574 22.3838 12.4382 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.2809 27.9545 13.6443 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 9.8270 28.8759 12.4116 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.2842 18.6469 13.9161 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.7758 20.1122 13.3889 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.6830 21.8129 7.1870 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.0645 20.4896 7.9171 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 2.0632 16.1716 7.3913 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.5968 15.9778 8.0832 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.0214 11.9632 22.0641 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0672 11.0109 21.2480 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -4.0001 9.5411 20.4080 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.5792 10.8282 21.3206 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.9078 17.5004 15.7822 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.9408 16.8642 14.6303 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.4205 18.9066 14.6780 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.2682 17.3171 14.3361 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ 222786|cortisone|sdf|1|dock3 -GOLD- 1251519563D 1 1.00000 0.00000 54 57 0 0 0 0 0 0 0 0 1 V2000 5.3438 16.4977 18.5267 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5179 20.5083 15.2353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7440 14.1731 16.2248 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3597 14.7734 17.6972 O 0 0 0 0 0 0 0 0 0 0 0 0 8.8130 25.3574 16.5801 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2132 17.8820 16.7551 C 0 0 2 0 0 0 0 0 0 0 0 0 5.7968 17.4433 16.3103 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7340 19.1027 15.9830 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7636 20.3024 16.2012 C 0 0 1 0 0 0 0 0 0 0 0 0 5.6407 16.1659 17.1732 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2342 21.6174 15.4752 C 0 0 2 0 0 0 0 0 0 0 0 0 8.0231 16.5888 16.6941 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8339 18.5933 16.6211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0247 15.4872 17.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1489 19.4827 16.4371 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3075 19.8616 15.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7054 17.0967 14.7982 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7115 21.8792 15.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6557 20.7070 15.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3652 22.8045 15.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1174 21.5125 13.9375 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5219 15.2596 16.7570 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9462 24.1722 15.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2003 23.0756 16.1810 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3475 24.2851 16.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1185 15.7585 17.0284 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1749 18.1733 17.8176 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7830 18.8537 14.9174 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7688 20.5219 17.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8814 16.6134 17.3735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4071 16.4027 15.6849 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7747 18.8159 17.6922 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8206 18.3811 16.2691 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0774 14.6844 16.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3162 15.0597 18.0675 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8409 18.6515 16.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1595 19.6793 17.5171 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8466 17.9736 14.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4495 16.3546 14.4928 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7223 16.6906 14.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7803 20.4622 14.6256 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6555 20.9581 16.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2554 22.7324 17.0787 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3524 22.7603 15.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0729 21.4081 13.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5136 22.3976 13.4300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6536 20.6446 13.5429 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 15.6717 19.0184 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3300 24.9448 16.1368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9639 24.3630 14.5862 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2485 23.2166 16.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6234 15.9859 16.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1236 16.6484 17.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7900 14.6026 18.5524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 222786 > 0.8 > 1 3 2 > 20 1 -0.68 10 0.34 11 0.14 13 0.06 16 0.45 18 -0.28 19 0.14 2 -0.57 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 14 rings 6 11 18 20 23 24 25 rings 6 6 7 8 9 13 16 rings 6 8 9 11 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 45 > 0003664200000001 > 76.6252 > 55.924 > 10366900 7 17749108906578344145 11089746 13 12757150211805518750 11961588 58 17168430466958310924 12011746 2 18333452040635186236 12166972 35 18130792290913414176 12236239 1 17703794734137163625 12403259 226 18411693279457296937 12403259 415 18334287665262238133 12553582 1 18340193133524621032 12788726 201 18263642879273271761 12916754 54 18342457054105105505 13140716 1 18337944714045208123 13224815 77 18260263027662760601 13288520 33 18272092681840255893 13533116 47 17916586582293646664 13583140 156 16588032324565918536 13862211 1 18409727357351755674 14787075 74 18260830423028853971 14790565 3 18338243664985967544 15142383 8 14836134220959800915 15196674 1 18410572868565748040 16752209 62 18338790114159892800 16945 1 18265037073170640257 17349148 13 17967531263860336025 17492 89 18411976940804450351 18186145 218 18335972129886656333 18608769 82 18263369246922336170 18681886 176 18411978096398150688 19591789 44 18410571773259202411 200 152 18060700589110798272 20028762 73 18201151143813661183 20645477 70 18336824290448761092 21033648 29 18114451318883901964 21267235 1 18412552028113312975 21857420 4 15617161551310948206 221357 26 18412824681301200084 22393880 68 18334848394595897269 23402539 116 18342174453419565565 23522609 53 18124066552316765177 23559900 14 18412538838200532512 335352 9 18411981348084110845 34797466 226 15140976040475092374 350125 39 18411422791244013961 465052 167 18202006567959092727 5104073 3 18343297041922668712 59755656 215 18408040697903746319 7495541 125 17561079232974435346 9709674 26 18335702792556024705 > 505.72 11.75 2.43 1.12 1.02 0.38 0.25 -3.6 -2.89 -0.6 0.02 0.09 -0.12 0 > 1094.227 > 274.5 > 2 5 10 > 5.2 > 2BEL|2BEL_protein|mol2 > 54.1026 > -4.4359 > -8.9614 > 38.4150 > 0.0000 > 1.4372 > -13.2421 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1172 8707 L1 2 0.72 > -4.4359 > -8.9614 > 52.8206 > 0.0000 > 1.4372 > -13.2421 > [ 7623 707 706 703 ] final -0.24 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 97.80 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 26.13 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 134.54 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -41.73 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 9.56 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 94.69 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 136.45 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 18.61 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -83.56 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -158.02 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 91.15 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 140.46 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -169.60 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.7523 7.6422 11.9272 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.3863 12.5290 12.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.9309 10.8261 6.8273 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.2495 17.0609 13.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.1827 23.3228 11.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.0466 23.3503 13.7870 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.8411 27.8158 13.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7353 19.7221 14.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.5859 20.7122 8.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 2.1023 16.4809 7.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.8918 11.5093 20.4163 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.9093 9.3171 20.5163 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.4840 17.7599 14.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6464 18.2610 14.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.4841 7.8791 10.4932 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 0.9463 7.3324 10.5479 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.2215 11.5407 11.1205 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.0987 13.1319 10.7742 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.1651 12.1065 7.8041 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.8488 12.0710 6.3215 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.3385 15.4552 13.2731 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3967 16.4585 14.0081 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.1323 24.0386 10.1744 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.0221 22.4103 10.2312 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.2487 22.4783 12.4281 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2035 21.7334 13.8806 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.2725 28.6473 12.6505 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.8760 28.6122 12.9574 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.6725 18.4913 14.2345 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.3578 19.8024 13.3132 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.6542 22.2801 7.7401 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.8136 21.2430 7.2434 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.8261 15.7601 8.0210 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.8035 17.3673 7.7328 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.8740 12.0252 21.9595 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0821 11.0616 21.4315 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.7164 10.8264 21.0932 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.0962 9.5530 21.9059 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.5094 18.2772 15.7392 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.6030 16.7429 15.1878 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.1344 18.7112 14.5511 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.5892 17.1495 14.4070 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ 222786|cortisone|sdf|1|dock9 -GOLD- 1251519583D 1 1.00000 0.00000 54 57 0 0 0 0 0 0 0 0 1 V2000 5.4413 16.8015 18.5342 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6594 20.6760 15.0733 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0238 14.3743 16.3135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5164 14.9628 17.5194 O 0 0 0 0 0 0 0 0 0 0 0 0 8.7375 25.6980 16.4587 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3536 18.1858 16.8088 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9744 17.6888 16.3115 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8752 19.3966 16.0219 C 0 0 1 0 0 0 0 0 0 0 0 0 6.8601 20.5717 16.1525 C 0 0 1 0 0 0 0 0 0 0 0 0 5.8140 16.4357 17.2085 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3266 21.8766 15.4060 C 0 0 2 0 0 0 0 0 0 0 0 0 8.2035 16.9172 16.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9637 18.8175 16.5366 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2195 15.7986 17.2262 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2542 19.8351 16.5305 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4333 20.0768 15.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9677 17.2909 14.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7770 22.1953 15.8056 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7606 21.0498 15.7653 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3986 23.0519 15.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2886 21.7186 13.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7444 15.4819 16.7698 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9540 24.4260 15.4941 C 0 0 0 0 0 0 0 0 0 0 0 0 9.2115 23.4177 16.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3233 24.5999 16.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3161 15.9606 16.9207 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2545 18.5098 17.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9839 19.1149 14.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8057 20.8261 17.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0263 16.9906 17.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6420 16.7107 15.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8453 19.0727 17.5954 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9756 18.5625 16.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3324 14.9742 16.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4757 15.4119 18.2192 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9785 19.0206 16.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2059 20.0667 17.6025 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7521 16.5682 14.5650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0164 16.8488 14.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1451 18.1582 14.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9445 20.7748 14.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7329 21.3440 16.1795 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2376 23.0117 16.9220 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4092 22.9627 15.3745 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7696 22.5663 13.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8082 20.8163 13.5316 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2652 21.6663 13.4863 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4492 16.0006 19.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2927 25.1938 15.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0189 24.5824 14.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2419 23.5991 16.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 16.1846 15.9362 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2543 16.8481 17.5539 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9116 14.7489 18.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 222786 > 0.8 > 1 3 2 > 20 1 -0.68 10 0.34 11 0.14 13 0.06 16 0.45 18 -0.28 19 0.14 2 -0.57 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 14 rings 6 11 18 20 23 24 25 rings 6 6 7 8 9 13 16 rings 6 8 9 11 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 45 > 0003664200000001 > 76.6252 > 55.924 > 10366900 7 17749108906578344145 11089746 13 12757150211805518750 11961588 58 17168430466958310924 12011746 2 18333452040635186236 12166972 35 18130792290913414176 12236239 1 17703794734137163625 12403259 226 18411693279457296937 12403259 415 18334287665262238133 12553582 1 18340193133524621032 12788726 201 18263642879273271761 12916754 54 18342457054105105505 13140716 1 18337944714045208123 13224815 77 18260263027662760601 13288520 33 18272092681840255893 13533116 47 17916586582293646664 13583140 156 16588032324565918536 13862211 1 18409727357351755674 14787075 74 18260830423028853971 14790565 3 18338243664985967544 15142383 8 14836134220959800915 15196674 1 18410572868565748040 16752209 62 18338790114159892800 16945 1 18265037073170640257 17349148 13 17967531263860336025 17492 89 18411976940804450351 18186145 218 18335972129886656333 18608769 82 18263369246922336170 18681886 176 18411978096398150688 19591789 44 18410571773259202411 200 152 18060700589110798272 20028762 73 18201151143813661183 20645477 70 18336824290448761092 21033648 29 18114451318883901964 21267235 1 18412552028113312975 21857420 4 15617161551310948206 221357 26 18412824681301200084 22393880 68 18334848394595897269 23402539 116 18342174453419565565 23522609 53 18124066552316765177 23559900 14 18412538838200532512 335352 9 18411981348084110845 34797466 226 15140976040475092374 350125 39 18411422791244013961 465052 167 18202006567959092727 5104073 3 18343297041922668712 59755656 215 18408040697903746319 7495541 125 17561079232974435346 9709674 26 18335702792556024705 > 505.72 11.75 2.43 1.12 1.02 0.38 0.25 -3.6 -2.89 -0.6 0.02 0.09 -0.12 0 > 1094.227 > 274.5 > 2 5 10 > 5.2 > 2BEL|2BEL_protein|mol2 > 53.2448 > -4.3631 > -8.9494 > 37.3650 > 0.0000 > 2.0000 > -13.1804 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1078 8608 L1 2 1.00 > -4.3631 > -8.9494 > 51.3769 > 0.0000 > 2.0000 > -13.1804 > [ 7623 707 706 703 ] final 112.32 input 60.00 | X-H torsion [ 7636 722 721 718 ] final -59.27 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 88.20 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 89.24 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 101.98 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 114.93 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 91.17 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 9.77 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -1.13 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 22.38 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final 96.25 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -168.26 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 103.83 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final 179.02 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.9033 7.3212 10.6616 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 5.4048 11.9279 10.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.4802 11.2549 6.1593 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -3.9404 16.4342 12.8454 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.2218 22.6521 10.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1707 21.8912 14.0574 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.7851 27.8181 13.9163 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.5849 18.5071 14.1704 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.3866 20.9541 8.2399 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.9976 17.4368 7.6304 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.7219 12.0714 21.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1623 9.2866 21.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.5927 18.2518 14.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.5782 18.4332 14.9602 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.8680 7.6809 11.9218 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.4174 7.8539 10.3938 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.7660 13.3282 11.2325 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.5284 11.9498 12.0753 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.7760 11.2336 7.6262 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.6848 12.5121 7.1721 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.9065 15.4643 13.7254 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.1399 17.0805 13.7352 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.2018 22.9397 11.2409 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.9061 24.1846 10.4529 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0584 23.4380 13.5647 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2687 22.2432 12.4717 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.3105 28.6750 12.6168 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.8944 28.5822 13.0033 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.4334 19.8822 13.3136 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.7556 19.6352 14.2396 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.9153 22.3334 7.5571 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.7531 20.9462 7.3563 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 2.0865 16.2570 7.3650 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.6555 15.9077 8.0699 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 5.0554 11.1498 21.6468 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.0718 11.3708 20.3622 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -4.0134 9.5904 20.3942 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.5515 10.8196 21.3649 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.8346 17.7912 15.8358 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.1685 16.7335 14.7850 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.0262 18.5712 14.4909 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.7662 17.1159 14.4569 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ 222786|cortisone|sdf|1|dock6 -GOLD- 1251519573D 1 1.00000 0.00000 54 57 0 0 0 0 0 0 0 0 1 V2000 6.4511 24.3164 14.7855 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0354 20.1843 18.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9185 24.7876 17.4348 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2940 25.8785 15.7194 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6946 15.0055 14.6162 O 0 0 0 0 0 0 0 0 0 0 0 0 7.5379 21.6154 14.5152 C 0 0 2 0 0 0 0 0 0 0 0 0 7.6049 22.4238 15.8337 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5293 20.0968 14.7415 C 0 0 1 0 0 0 0 0 0 0 0 0 6.2935 19.7125 15.6095 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7161 23.8555 15.2519 C 0 0 1 0 0 0 0 0 0 0 0 0 6.1768 18.1640 15.8668 C 0 0 2 0 0 0 0 0 0 0 0 0 8.6614 22.2141 13.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3366 22.1142 16.6348 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6819 23.7064 14.0576 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4910 19.3386 13.4088 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2311 20.6115 16.8669 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8500 22.0871 16.7005 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3150 17.4185 14.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4592 17.8334 13.6343 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 17.8682 16.4850 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 17.6409 16.8103 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1553 24.8999 16.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3852 16.3997 16.4351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5049 16.4219 14.1337 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4463 15.8899 15.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8989 26.0877 15.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5968 21.8627 13.9972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4509 19.8104 15.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3993 20.0027 15.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4783 22.0866 12.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6265 21.7473 13.8989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4236 22.4281 16.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3465 22.5993 17.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7144 23.9852 14.2956 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3656 24.3157 13.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3736 19.5840 12.8069 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6128 19.6440 12.8250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7879 22.2135 16.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9173 22.7109 17.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8337 21.0451 17.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4030 17.5102 14.0904 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4043 17.3344 12.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0115 18.4425 15.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7299 18.1962 17.5287 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2675 16.5468 16.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2856 17.9204 16.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1691 18.0219 17.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8945 24.5147 15.5579 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3577 16.2907 16.7995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 15.7822 17.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 15.9284 13.1754 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6632 26.9805 16.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6411 26.2561 14.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 10.7251 26.6774 15.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 222786 > 0.8 > 1 3 2 > 20 1 -0.68 10 0.34 11 0.14 13 0.06 16 0.45 18 -0.28 19 0.14 2 -0.57 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 14 rings 6 11 18 20 23 24 25 rings 6 6 7 8 9 13 16 rings 6 8 9 11 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 45 > 0003664200000001 > 76.6252 > 55.924 > 10366900 7 17749108906578344145 11089746 13 12757150211805518750 11961588 58 17168430466958310924 12011746 2 18333452040635186236 12166972 35 18130792290913414176 12236239 1 17703794734137163625 12403259 226 18411693279457296937 12403259 415 18334287665262238133 12553582 1 18340193133524621032 12788726 201 18263642879273271761 12916754 54 18342457054105105505 13140716 1 18337944714045208123 13224815 77 18260263027662760601 13288520 33 18272092681840255893 13533116 47 17916586582293646664 13583140 156 16588032324565918536 13862211 1 18409727357351755674 14787075 74 18260830423028853971 14790565 3 18338243664985967544 15142383 8 14836134220959800915 15196674 1 18410572868565748040 16752209 62 18338790114159892800 16945 1 18265037073170640257 17349148 13 17967531263860336025 17492 89 18411976940804450351 18186145 218 18335972129886656333 18608769 82 18263369246922336170 18681886 176 18411978096398150688 19591789 44 18410571773259202411 200 152 18060700589110798272 20028762 73 18201151143813661183 20645477 70 18336824290448761092 21033648 29 18114451318883901964 21267235 1 18412552028113312975 21857420 4 15617161551310948206 221357 26 18412824681301200084 22393880 68 18334848394595897269 23402539 116 18342174453419565565 23522609 53 18124066552316765177 23559900 14 18412538838200532512 335352 9 18411981348084110845 34797466 226 15140976040475092374 350125 39 18411422791244013961 465052 167 18202006567959092727 5104073 3 18343297041922668712 59755656 215 18408040697903746319 7495541 125 17561079232974435346 9709674 26 18335702792556024705 > 505.72 11.75 2.43 1.12 1.02 0.38 0.25 -3.6 -2.89 -0.6 0.02 0.09 -0.12 0 > 1094.227 > 274.5 > 2 5 10 > 5.2 > 2BEL|2BEL_protein|mol2 > 51.3525 > -6.8486 > -9.7144 > 39.7625 > 0.0000 > 0.0000 > -13.2421 > -6.8486 > -9.7144 > 54.6734 > 0.0000 > 0.0000 > -13.2421 > [ 7623 707 706 703 ] final -108.57 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 101.19 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 139.49 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -140.69 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 76.62 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final -71.29 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 154.23 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 175.23 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -126.56 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 10.67 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -108.90 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 149.72 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 19.60 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -133.01 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.5561 7.9097 10.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.3831 12.5827 12.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.8241 11.9812 6.2649 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.2282 16.9662 13.8151 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.0062 22.4047 10.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1713 23.0757 12.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.7101 28.0648 13.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.4436 20.1083 13.7859 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.9894 22.3221 7.5089 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.1693 17.4587 7.5496 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.5505 11.0998 20.4813 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.4452 8.9720 21.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.5154 18.2629 15.7420 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6334 17.6839 14.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.0478 7.3662 10.3888 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.5731 7.5759 11.9207 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.1964 11.5217 11.1666 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.1270 13.0968 10.7414 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.8870 10.8273 6.9271 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.2274 12.1871 7.7648 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -3.9687 16.5966 12.8532 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.7809 15.4125 13.6309 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.1789 23.3503 11.2876 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.1462 24.0231 10.1570 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.2684 21.5905 13.2687 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.0582 22.8977 14.2245 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.1136 28.1073 13.3987 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.1597 28.9014 12.4283 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.2276 18.6506 14.4760 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.0965 19.2541 13.4645 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.7208 20.8728 7.3955 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.3406 21.0291 8.2541 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 2.0291 16.0829 7.4230 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.5401 16.0599 8.0933 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.4934 12.0491 21.2748 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.7994 11.4500 22.0508 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -4.0516 10.2635 20.4439 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.2284 10.4635 21.8400 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.5940 16.7386 15.1777 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.4798 17.7750 14.5854 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.6302 18.9623 14.7548 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.1066 17.4795 14.3148 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ 222786|cortisone|sdf|1|dock1 -GOLD- 1251519563D 1 1.00000 0.00000 54 57 0 0 0 0 0 0 0 0 1 V2000 5.0017 18.3316 17.9674 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8744 21.3788 13.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4189 17.3795 15.5169 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2510 14.4897 16.2082 O 0 0 0 0 0 0 0 0 0 0 0 0 11.0995 25.2632 14.9528 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4412 18.7062 16.3995 C 0 0 2 0 0 0 0 0 0 0 0 0 6.0470 18.5083 15.7565 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4012 19.5148 15.5152 C 0 0 1 0 0 0 0 0 0 0 0 0 7.7886 20.9215 15.2425 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4017 17.5858 16.8210 C 0 0 1 0 0 0 0 0 0 0 0 0 8.7205 21.8424 14.3700 C 0 0 2 0 0 0 0 0 0 0 0 0 7.8507 17.2923 16.8062 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4128 19.8919 15.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5301 16.6081 17.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7759 19.6607 16.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3303 20.7755 14.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1004 17.7968 14.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1390 21.8319 14.9640 C 0 0 0 0 0 0 0 0 0 0 0 0 10.7200 20.4821 15.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1540 23.2932 14.4019 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8224 21.3557 12.9066 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1521 16.8893 16.3743 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1421 24.3463 13.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 10.8825 22.9339 15.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 10.4152 24.2683 14.7227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8515 15.5613 17.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3202 19.2747 17.3362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5447 18.9823 14.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6857 21.4177 16.2214 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5628 17.2979 17.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3202 16.7553 15.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 20.4036 16.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4495 19.8361 15.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4696 15.6448 16.6925 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5327 16.4021 18.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2232 18.6741 16.3471 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6716 20.1341 17.1646 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7024 16.8834 14.3996 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1076 17.5167 14.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5542 18.4380 13.6140 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9358 19.9368 14.3858 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6780 20.5836 15.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8580 23.5471 15.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2486 23.3772 13.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8463 21.3784 12.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4966 21.9768 12.3087 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1852 20.3259 12.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6511 17.7106 18.6287 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7034 25.3402 14.0669 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3824 24.2287 12.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 11.8760 22.8852 15.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7770 15.4756 17.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3841 15.4546 17.9835 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7773 14.5795 15.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 222786 > 0.8 > 1 3 2 > 20 1 -0.68 10 0.34 11 0.14 13 0.06 16 0.45 18 -0.28 19 0.14 2 -0.57 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 14 rings 6 11 18 20 23 24 25 rings 6 6 7 8 9 13 16 rings 6 8 9 11 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 45 > 0003664200000001 > 76.6252 > 55.924 > 10366900 7 17749108906578344145 11089746 13 12757150211805518750 11961588 58 17168430466958310924 12011746 2 18333452040635186236 12166972 35 18130792290913414176 12236239 1 17703794734137163625 12403259 226 18411693279457296937 12403259 415 18334287665262238133 12553582 1 18340193133524621032 12788726 201 18263642879273271761 12916754 54 18342457054105105505 13140716 1 18337944714045208123 13224815 77 18260263027662760601 13288520 33 18272092681840255893 13533116 47 17916586582293646664 13583140 156 16588032324565918536 13862211 1 18409727357351755674 14787075 74 18260830423028853971 14790565 3 18338243664985967544 15142383 8 14836134220959800915 15196674 1 18410572868565748040 16752209 62 18338790114159892800 16945 1 18265037073170640257 17349148 13 17967531263860336025 17492 89 18411976940804450351 18186145 218 18335972129886656333 18608769 82 18263369246922336170 18681886 176 18411978096398150688 19591789 44 18410571773259202411 200 152 18060700589110798272 20028762 73 18201151143813661183 20645477 70 18336824290448761092 21033648 29 18114451318883901964 21267235 1 18412552028113312975 21857420 4 15617161551310948206 221357 26 18412824681301200084 22393880 68 18334848394595897269 23402539 116 18342174453419565565 23522609 53 18124066552316765177 23559900 14 18412538838200532512 335352 9 18411981348084110845 34797466 226 15140976040475092374 350125 39 18411422791244013961 465052 167 18202006567959092727 5104073 3 18343297041922668712 59755656 215 18408040697903746319 7495541 125 17561079232974435346 9709674 26 18335702792556024705 > 505.72 11.75 2.43 1.12 1.02 0.38 0.25 -3.6 -2.89 -0.6 0.02 0.09 -0.12 0 > 1094.227 > 274.5 > 2 5 10 > 5.2 > 2BEL|2BEL_protein|mol2 > 50.2696 > -6.3547 > -9.5009 > 36.2565 > 0.0000 > 0.6579 > -15.6147 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 7489 15187 L1 3 0.33 > -6.3547 > -9.5009 > 49.8526 > 0.0000 > 0.6579 > -15.6147 > [ 7623 707 706 703 ] final -83.08 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 112.95 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 92.86 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -135.80 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -165.63 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 28.91 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 153.44 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -20.70 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -3.80 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -54.87 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -23.19 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -157.13 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 138.53 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -141.95 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.6050 7.9332 11.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.3859 12.7631 12.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.5220 11.3159 6.1408 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.2658 16.9061 13.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.1637 23.9958 10.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.0446 23.1620 14.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.7017 28.0585 13.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.2474 18.6938 13.8649 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.3650 20.9916 8.2447 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.9909 16.9299 7.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 5.0492 11.1583 21.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1189 9.4343 21.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.4826 17.7894 14.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6698 17.8204 14.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.3599 7.4735 10.1356 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.2118 7.4449 11.7616 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.1019 11.4797 11.3299 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.2187 12.9572 10.6442 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.7683 11.1758 7.5762 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.6503 12.5085 7.2406 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -3.9933 16.6723 12.8646 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.7184 15.3974 13.5826 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.9840 22.3842 10.2757 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.1825 23.3870 11.2850 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.2143 22.7913 12.4638 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2398 21.6100 13.5909 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.1093 28.1141 13.3883 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.1726 28.9010 12.4309 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.8449 20.1390 13.4150 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.6840 19.1903 14.4458 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.9522 22.3323 7.5334 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.7380 20.9096 7.3751 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.2396 15.6097 7.8640 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.5023 17.0655 7.9235 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.0794 11.3656 20.3614 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 3.7111 12.0746 21.7856 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.9617 9.4247 20.4521 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.6470 10.8367 21.2098 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.5310 18.2570 15.7507 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.5828 16.7334 15.1653 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.4945 18.9330 14.7063 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.2055 17.3714 14.3263 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ 222786|cortisone|sdf|1|dock2 -GOLD- 1251519563D 1 1.00000 0.00000 54 57 0 0 0 0 0 0 0 0 1 V2000 5.8848 17.2687 18.0229 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5369 20.8373 14.1830 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 14.6911 15.9415 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2374 16.4891 15.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 9.7993 25.7541 15.3781 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9745 18.3871 16.3106 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6026 17.9163 15.7697 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6110 19.4912 15.4543 C 0 0 1 0 0 0 0 0 0 0 0 0 7.6578 20.7232 15.4109 C 0 0 1 0 0 0 0 0 0 0 0 0 6.3170 16.7622 16.7632 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2421 21.9274 14.5825 C 0 0 2 0 0 0 0 0 0 0 0 0 8.7485 17.0848 16.5029 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6453 19.1107 15.8247 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6804 16.0593 16.9314 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9787 19.9050 16.0116 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2285 20.2719 15.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6657 17.3805 14.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6810 22.2082 15.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 10.5990 21.0156 15.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3574 23.1831 14.8418 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2898 21.6285 13.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2242 15.8268 16.3422 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0094 24.4894 14.4158 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1614 23.4344 15.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 9.3469 24.6490 15.0862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8107 16.3604 16.4389 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8296 18.8124 17.3173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7681 19.1072 14.4404 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5522 21.0790 16.4488 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5285 17.1833 17.2650 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2342 16.7654 15.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4768 19.4694 16.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6705 18.8704 15.3916 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7902 15.1672 16.3048 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8530 15.7546 17.9700 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6616 19.0476 16.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8778 20.2379 17.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9190 18.1626 13.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4038 16.5816 14.1912 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6998 16.9766 13.9935 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8309 20.6352 14.1731 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5590 21.2977 15.6251 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1279 23.2528 15.9146 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3947 23.1013 14.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8001 22.4278 12.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8253 20.7004 12.8435 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2893 21.5382 12.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 16.5149 18.6142 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3681 25.3252 14.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1493 24.5405 13.3315 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1809 23.5896 15.6513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8248 17.3469 16.9062 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1674 15.6922 17.0153 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3931 16.9607 15.2572 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 222786 > 0.8 > 1 3 2 > 20 1 -0.68 10 0.34 11 0.14 13 0.06 16 0.45 18 -0.28 19 0.14 2 -0.57 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 14 rings 6 11 18 20 23 24 25 rings 6 6 7 8 9 13 16 rings 6 8 9 11 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 45 > 0003664200000001 > 76.6252 > 55.924 > 10366900 7 17749108906578344145 11089746 13 12757150211805518750 11961588 58 17168430466958310924 12011746 2 18333452040635186236 12166972 35 18130792290913414176 12236239 1 17703794734137163625 12403259 226 18411693279457296937 12403259 415 18334287665262238133 12553582 1 18340193133524621032 12788726 201 18263642879273271761 12916754 54 18342457054105105505 13140716 1 18337944714045208123 13224815 77 18260263027662760601 13288520 33 18272092681840255893 13533116 47 17916586582293646664 13583140 156 16588032324565918536 13862211 1 18409727357351755674 14787075 74 18260830423028853971 14790565 3 18338243664985967544 15142383 8 14836134220959800915 15196674 1 18410572868565748040 16752209 62 18338790114159892800 16945 1 18265037073170640257 17349148 13 17967531263860336025 17492 89 18411976940804450351 18186145 218 18335972129886656333 18608769 82 18263369246922336170 18681886 176 18411978096398150688 19591789 44 18410571773259202411 200 152 18060700589110798272 20028762 73 18201151143813661183 20645477 70 18336824290448761092 21033648 29 18114451318883901964 21267235 1 18412552028113312975 21857420 4 15617161551310948206 221357 26 18412824681301200084 22393880 68 18334848394595897269 23402539 116 18342174453419565565 23522609 53 18124066552316765177 23559900 14 18412538838200532512 335352 9 18411981348084110845 34797466 226 15140976040475092374 350125 39 18411422791244013961 465052 167 18202006567959092727 5104073 3 18343297041922668712 59755656 215 18408040697903746319 7495541 125 17561079232974435346 9709674 26 18335702792556024705 > 505.72 11.75 2.43 1.12 1.02 0.38 0.25 -3.6 -2.89 -0.6 0.02 0.09 -0.12 0 > 1094.227 > 274.5 > 2 5 10 > 5.2 > 2BEL|2BEL_protein|mol2 > 49.2095 > -5.0215 > -9.1169 > 34.2122 > 0.0000 > 2.9213 > -13.3849 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1078 8608 L1 2 0.23 P1 H 1172 8707 L1 2 0.26 L1 H 4 54 P1 7489 0.98 > -5.0215 > -9.1169 > 47.0418 > 0.0000 > 2.9213 > -13.3849 > [ 7623 707 706 703 ] final 37.67 input 60.00 | X-H torsion [ 7636 722 721 718 ] final -162.90 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 106.65 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -30.43 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 155.58 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 152.91 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 126.49 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 156.86 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 77.07 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 176.76 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -162.44 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -169.28 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 147.99 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -19.80 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.2053 7.4448 11.7491 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.9162 13.2806 11.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.6365 11.5082 6.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.9022 15.4680 13.7186 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.3667 23.4727 9.8702 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2436 21.6033 13.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 10.3489 27.8863 13.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.6215 19.9602 13.9747 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.3576 20.5381 7.7117 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.1140 15.6366 7.9125 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.8396 11.5519 20.4421 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1671 9.2742 21.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.4972 17.6432 14.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 0.1839 17.4002 14.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.6108 7.9330 11.0900 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.3705 7.4772 10.1305 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.4393 12.1966 12.1321 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3472 11.7191 10.8616 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.7668 11.0253 7.4072 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.5365 12.4654 7.4315 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.1431 17.0773 13.7381 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -3.9347 16.4405 12.8432 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.5831 22.3547 10.7558 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.3789 23.9432 11.0749 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0474 23.1176 14.0879 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2064 22.8534 12.4843 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.0659 28.3610 13.0276 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.5713 28.8275 12.6001 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.9666 18.5292 14.3885 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.1784 19.5247 13.3617 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.2224 21.6020 8.1890 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.4683 22.0965 7.2563 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.5739 17.1711 7.8719 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 2.0510 16.8064 7.2789 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.9283 12.0039 22.0028 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 5.0803 11.0399 21.3622 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -4.0174 9.6063 20.3903 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.5428 10.8163 21.3789 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.4218 18.3483 15.6883 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.6774 16.7893 15.2753 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 1.6698 17.7854 14.8673 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.5268 18.9421 14.7182 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ 222786|cortisone|sdf|1|dock8 -GOLD- 1251519583D 1 1.00000 0.00000 54 57 0 0 0 0 0 0 0 0 1 V2000 4.1571 17.3026 15.4585 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0676 19.7767 12.9711 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0038 15.3342 13.9961 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9134 13.5764 16.5604 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3674 26.0455 15.0647 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4182 18.8019 16.5490 C 0 0 2 0 0 0 0 0 0 0 0 0 6.5628 17.7730 15.4014 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4921 19.8987 16.5112 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3979 20.6651 15.1576 C 0 0 1 0 0 0 0 0 0 0 0 0 5.4393 16.7835 15.8004 C 0 0 1 0 0 0 0 0 0 0 0 0 8.4399 21.8389 15.0387 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3187 17.9307 17.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3695 18.5205 14.0785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5574 16.6732 17.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3261 20.8767 17.6809 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3771 19.6601 13.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9421 17.0572 15.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3702 22.7058 16.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3769 21.9769 17.6299 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0723 22.7041 13.7964 C 0 0 0 0 0 0 0 0 0 0 0 0 9.8909 21.3238 14.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4994 15.4538 15.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7510 24.0650 13.7764 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3309 24.0490 16.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4477 24.8191 15.0426 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9074 14.2813 15.8644 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 19.3094 16.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4787 19.4321 16.6059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3985 21.1290 15.1249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7839 18.4389 18.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3098 17.6589 18.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3708 18.9609 13.9850 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5269 17.8672 13.2159 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1172 15.7914 17.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 16.6363 17.8149 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4204 20.3463 18.6356 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3227 21.3220 17.6622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0071 16.2928 14.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7725 17.7515 15.2236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1346 16.5410 16.3310 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3712 21.5433 17.7926 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2033 22.6658 18.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9855 22.8669 13.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3253 22.1860 12.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0362 20.7773 13.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6225 22.1378 14.9107 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1604 20.6373 15.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4807 16.6833 15.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3695 24.6435 12.9277 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8366 23.9776 13.6686 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2702 24.6245 17.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4370 13.5948 15.1578 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1712 14.6076 16.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5477 13.2447 15.9020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 222786 > 0.8 > 1 3 2 > 20 1 -0.68 10 0.34 11 0.14 13 0.06 16 0.45 18 -0.28 19 0.14 2 -0.57 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 14 rings 6 11 18 20 23 24 25 rings 6 6 7 8 9 13 16 rings 6 8 9 11 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 45 > 0003664200000001 > 76.6252 > 55.924 > 10366900 7 17749108906578344145 11089746 13 12757150211805518750 11961588 58 17168430466958310924 12011746 2 18333452040635186236 12166972 35 18130792290913414176 12236239 1 17703794734137163625 12403259 226 18411693279457296937 12403259 415 18334287665262238133 12553582 1 18340193133524621032 12788726 201 18263642879273271761 12916754 54 18342457054105105505 13140716 1 18337944714045208123 13224815 77 18260263027662760601 13288520 33 18272092681840255893 13533116 47 17916586582293646664 13583140 156 16588032324565918536 13862211 1 18409727357351755674 14787075 74 18260830423028853971 14790565 3 18338243664985967544 15142383 8 14836134220959800915 15196674 1 18410572868565748040 16752209 62 18338790114159892800 16945 1 18265037073170640257 17349148 13 17967531263860336025 17492 89 18411976940804450351 18186145 218 18335972129886656333 18608769 82 18263369246922336170 18681886 176 18411978096398150688 19591789 44 18410571773259202411 200 152 18060700589110798272 20028762 73 18201151143813661183 20645477 70 18336824290448761092 21033648 29 18114451318883901964 21267235 1 18412552028113312975 21857420 4 15617161551310948206 221357 26 18412824681301200084 22393880 68 18334848394595897269 23402539 116 18342174453419565565 23522609 53 18124066552316765177 23559900 14 18412538838200532512 335352 9 18411981348084110845 34797466 226 15140976040475092374 350125 39 18411422791244013961 465052 167 18202006567959092727 5104073 3 18343297041922668712 59755656 215 18408040697903746319 7495541 125 17561079232974435346 9709674 26 18335702792556024705 > 505.72 11.75 2.43 1.12 1.02 0.38 0.25 -3.6 -2.89 -0.6 0.02 0.09 -0.12 0 > 1094.227 > 274.5 > 2 5 10 > 5.2 > 2BEL|2BEL_protein|mol2 > 48.6952 > -6.0094 > -9.4432 > 34.6630 > 0.0000 > 3.2441 > -13.2421 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 5 0.14 P1 H 1172 8707 L1 1 0.54 L1 H 4 54 P1 720 0.93 > -6.0094 > -9.4432 > 47.6616 > 0.0000 > 3.2441 > -13.2421 > [ 7623 707 706 703 ] final 6.22 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 129.82 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 0.49 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 39.63 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -32.24 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 136.74 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 74.27 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 61.57 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -177.12 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -73.14 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -48.13 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 22.51 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -92.43 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -160.30 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.6530 7.6068 11.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4275 12.9933 11.8847 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.7989 10.9177 7.2105 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.0923 15.6904 13.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.1804 23.1679 11.2808 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2151 21.6818 13.7751 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.5301 27.8568 13.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.3101 18.7132 14.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.6103 21.9201 7.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 2.0858 16.6484 7.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 5.0667 11.0219 21.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -4.0269 10.3660 20.4976 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.6686 16.7913 15.2713 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6773 18.1133 14.9326 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 2.5317 7.8974 10.5863 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 0.9987 7.3497 10.4572 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.9528 11.4872 11.5627 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3259 12.7178 10.5562 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.4094 12.3758 7.5970 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.7375 11.7096 6.1427 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.3501 16.0518 14.0153 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.5433 17.2420 13.2414 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.0470 24.1149 10.2805 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.1097 22.4901 10.1296 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0457 23.2961 13.8918 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2368 22.5959 12.4290 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.5267 28.7899 12.4868 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.9350 28.4283 13.2303 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.0876 19.1612 13.5111 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 3.3709 20.1486 13.7231 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.1743 20.4893 7.8458 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.2618 21.8175 8.1099 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.9694 15.6804 7.9717 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 0.6768 17.2783 7.8059 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.7714 11.6053 20.4778 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.0015 11.9723 22.0522 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1873 10.3649 21.8915 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.5069 8.9581 21.1264 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -1.4927 17.6508 14.5457 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.4268 18.3447 15.6914 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.2423 18.8063 14.6029 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.4501 17.2030 14.3728 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ 222786|cortisone|sdf|1|dock10 -GOLD- 1251519593D 1 1.00000 0.00000 54 57 0 0 0 0 0 0 0 0 1 V2000 9.3541 17.6932 16.4168 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7284 21.7614 18.4553 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7219 16.8074 17.7892 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4415 14.2359 17.1470 O 0 0 0 0 0 0 0 0 0 0 0 0 9.2124 27.3966 16.0374 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9975 19.9086 15.0747 C 0 0 2 0 0 0 0 0 0 0 0 0 7.3723 19.1280 16.2563 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4864 21.3528 14.9716 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8241 22.1139 16.2888 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9925 17.7317 15.9986 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3701 23.6209 16.2652 C 0 0 2 0 0 0 0 0 0 0 0 0 7.7855 18.9799 13.8812 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7932 19.8281 17.5520 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9195 17.5603 14.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1107 22.0767 13.7722 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3571 21.2880 17.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8210 19.0572 16.1962 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8656 24.2767 14.9654 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6213 23.5155 13.6838 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0028 24.3484 17.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8324 23.7711 16.3085 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3408 16.6074 16.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9618 25.8653 17.3868 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4677 25.4766 14.9081 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6209 26.3216 16.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4902 15.2267 16.1422 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0872 19.9697 15.2295 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4015 21.3350 14.8206 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9227 22.1191 16.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5264 19.1530 13.0938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7937 19.1178 13.4362 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8782 19.8172 17.7039 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3299 19.3703 18.4302 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0581 16.9698 14.1356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8203 17.0780 14.0703 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8515 21.5608 12.8404 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2057 22.0624 13.8498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 18.5741 15.2833 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3937 18.5070 17.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3753 20.0566 16.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5469 23.5253 13.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1130 24.0008 12.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0540 24.0438 17.5912 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5064 24.0583 18.4208 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3483 23.1643 15.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4113 23.4531 17.2674 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5156 24.8047 16.1415 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3740 17.6388 17.3876 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5068 26.2966 18.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9368 26.2480 17.4108 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8136 25.9001 13.9710 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4551 15.1523 15.6369 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6887 15.0087 15.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5999 13.3770 16.7194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 222786 > 0.8 > 1 3 2 > 20 1 -0.68 10 0.34 11 0.14 13 0.06 16 0.45 18 -0.28 19 0.14 2 -0.57 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 14 rings 6 11 18 20 23 24 25 rings 6 6 7 8 9 13 16 rings 6 8 9 11 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 45 > 0003664200000001 > 76.6252 > 55.924 > 10366900 7 17749108906578344145 11089746 13 12757150211805518750 11961588 58 17168430466958310924 12011746 2 18333452040635186236 12166972 35 18130792290913414176 12236239 1 17703794734137163625 12403259 226 18411693279457296937 12403259 415 18334287665262238133 12553582 1 18340193133524621032 12788726 201 18263642879273271761 12916754 54 18342457054105105505 13140716 1 18337944714045208123 13224815 77 18260263027662760601 13288520 33 18272092681840255893 13533116 47 17916586582293646664 13583140 156 16588032324565918536 13862211 1 18409727357351755674 14787075 74 18260830423028853971 14790565 3 18338243664985967544 15142383 8 14836134220959800915 15196674 1 18410572868565748040 16752209 62 18338790114159892800 16945 1 18265037073170640257 17349148 13 17967531263860336025 17492 89 18411976940804450351 18186145 218 18335972129886656333 18608769 82 18263369246922336170 18681886 176 18411978096398150688 19591789 44 18410571773259202411 200 152 18060700589110798272 20028762 73 18201151143813661183 20645477 70 18336824290448761092 21033648 29 18114451318883901964 21267235 1 18412552028113312975 21857420 4 15617161551310948206 221357 26 18412824681301200084 22393880 68 18334848394595897269 23402539 116 18342174453419565565 23522609 53 18124066552316765177 23559900 14 18412538838200532512 335352 9 18411981348084110845 34797466 226 15140976040475092374 350125 39 18411422791244013961 465052 167 18202006567959092727 5104073 3 18343297041922668712 59755656 215 18408040697903746319 7495541 125 17561079232974435346 9709674 26 18335702792556024705 > 505.72 11.75 2.43 1.12 1.02 0.38 0.25 -3.6 -2.89 -0.6 0.02 0.09 -0.12 0 > 1094.227 > 274.5 > 2 5 10 > 5.2 > 2BEL|2BEL_protein|mol2 > 47.7672 > -6.8215 > -9.6918 > 35.5099 > 0.0000 > 2.2740 > -13.1804 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 5 1.00 L1 H 1 48 P1 1466 0.04 L1 H 4 54 P1 720 0.10 > -6.8215 > -9.6918 > 48.8262 > 0.0000 > 2.2740 > -13.1804 > [ 7623 707 706 703 ] final -122.41 input 60.00 | X-H torsion [ 7636 722 721 718 ] final -99.29 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 76.47 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 107.42 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 10.14 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 137.58 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 85.78 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 142.48 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -177.94 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final 94.70 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -50.30 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -159.53 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -15.52 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -170.66 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 2.4600 7.8725 10.4668 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 5.3746 12.5469 10.5417 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.3708 11.1145 6.2294 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.0182 16.7179 12.8765 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.3610 22.5633 11.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2167 21.6761 13.7628 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.7007 27.8255 13.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.7119 19.7989 14.1188 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.6178 21.9091 7.2027 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 0.3884 16.6186 8.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 5.0612 11.0143 21.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.1269 9.4007 21.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.8247 17.7992 15.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6414 18.2775 14.9515 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 0.9309 7.3273 10.5798 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 1.7869 7.6521 11.9320 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.4715 13.1205 11.7678 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.8533 11.5341 11.7037 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 3.8109 11.3906 7.7322 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.7600 12.4965 6.9955 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.6770 15.3911 13.5502 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.2911 16.8680 13.8791 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.6125 24.1544 10.8042 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.3623 23.0593 9.8527 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0455 23.2882 13.9031 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2354 22.6096 12.4300 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.3738 28.7151 12.5695 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.9161 28.5346 13.0749 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.7577 18.4913 14.2852 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.2962 19.7250 13.3199 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.1631 20.4885 7.8533 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.2656 21.8294 8.1045 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 1.6892 17.2961 7.3498 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.6663 15.6926 7.6577 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.7484 11.6261 20.4953 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.0300 11.9592 22.0690 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.9742 9.4593 20.4372 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.6265 10.8360 21.2436 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.1767 16.7304 14.7913 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.5855 18.2501 14.8799 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.1232 18.6992 14.5454 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.6054 17.1448 14.4113 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ 222786|cortisone|sdf|1|dock7 -GOLD- 1251519583D 1 1.00000 0.00000 54 57 0 0 0 0 0 0 0 0 1 V2000 4.0876 18.1324 15.7654 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7489 20.5966 12.9154 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 16.1979 13.7883 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3342 14.2005 16.2051 O 0 0 0 0 0 0 0 0 0 0 0 0 9.0804 26.4620 15.6713 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6518 19.2698 16.5906 C 0 0 2 0 0 0 0 0 0 0 0 0 6.4831 18.4039 15.3185 C 0 0 1 0 0 0 0 0 0 0 0 0 7.8143 20.2676 16.4882 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5691 21.2217 15.2809 C 0 0 1 0 0 0 0 0 0 0 0 0 5.3464 17.4653 15.7954 C 0 0 1 0 0 0 0 0 0 0 0 0 8.6946 22.3096 15.1148 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6782 18.2429 17.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1442 19.3434 14.1571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7171 17.1309 17.2556 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9604 21.0819 17.7797 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2362 20.3972 14.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7536 17.5850 14.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 8.9402 22.9924 16.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0984 22.0869 17.6692 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2118 23.3683 14.0791 C 0 0 0 0 0 0 0 0 0 0 0 0 10.0360 21.6995 14.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1425 16.2453 14.9492 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0189 24.6572 14.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0451 24.3217 16.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0233 25.2485 15.4838 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4166 15.0890 15.6036 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7360 19.8659 16.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7465 19.7117 16.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6350 21.7673 15.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3500 18.6752 18.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6852 17.8387 17.8726 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1977 19.8743 14.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0780 18.8069 13.2066 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2278 16.1679 17.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8326 17.1093 17.9026 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1618 20.4166 18.6273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0229 21.6075 18.0036 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6192 16.9819 14.0544 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6285 18.2209 14.7907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0147 16.8817 15.7541 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0535 21.5533 17.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1480 22.6636 18.6011 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1614 23.6228 14.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2417 22.9669 13.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3511 20.8772 15.3016 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9760 21.2914 13.6346 H 0 0 0 0 0 0 0 0 0 0 0 0 10.8461 22.4344 14.6552 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8307 18.2582 14.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5600 25.3790 13.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0534 24.4957 13.7818 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2071 24.7656 17.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 14.5376 14.8479 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7374 15.4323 16.3867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9339 13.8827 15.5086 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 222786 > 0.8 > 1 3 2 > 20 1 -0.68 10 0.34 11 0.14 13 0.06 16 0.45 18 -0.28 19 0.14 2 -0.57 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 14 rings 6 11 18 20 23 24 25 rings 6 6 7 8 9 13 16 rings 6 8 9 11 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 45 > 0003664200000001 > 76.6252 > 55.924 > 10366900 7 17749108906578344145 11089746 13 12757150211805518750 11961588 58 17168430466958310924 12011746 2 18333452040635186236 12166972 35 18130792290913414176 12236239 1 17703794734137163625 12403259 226 18411693279457296937 12403259 415 18334287665262238133 12553582 1 18340193133524621032 12788726 201 18263642879273271761 12916754 54 18342457054105105505 13140716 1 18337944714045208123 13224815 77 18260263027662760601 13288520 33 18272092681840255893 13533116 47 17916586582293646664 13583140 156 16588032324565918536 13862211 1 18409727357351755674 14787075 74 18260830423028853971 14790565 3 18338243664985967544 15142383 8 14836134220959800915 15196674 1 18410572868565748040 16752209 62 18338790114159892800 16945 1 18265037073170640257 17349148 13 17967531263860336025 17492 89 18411976940804450351 18186145 218 18335972129886656333 18608769 82 18263369246922336170 18681886 176 18411978096398150688 19591789 44 18410571773259202411 200 152 18060700589110798272 20028762 73 18201151143813661183 20645477 70 18336824290448761092 21033648 29 18114451318883901964 21267235 1 18412552028113312975 21857420 4 15617161551310948206 221357 26 18412824681301200084 22393880 68 18334848394595897269 23402539 116 18342174453419565565 23522609 53 18124066552316765177 23559900 14 18412538838200532512 335352 9 18411981348084110845 34797466 226 15140976040475092374 350125 39 18411422791244013961 465052 167 18202006567959092727 5104073 3 18343297041922668712 59755656 215 18408040697903746319 7495541 125 17561079232974435346 9709674 26 18335702792556024705 > 505.72 11.75 2.43 1.12 1.02 0.38 0.25 -3.6 -2.89 -0.6 0.02 0.09 -0.12 0 > 1094.227 > 274.5 > 2 5 10 > 5.2 > 2BEL|2BEL_protein|mol2 > 44.7159 > -6.8369 > -9.2767 > 32.6922 > 0.0000 > 2.6355 > -13.2421 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1128 8663 L1 5 0.58 P1 H 7489 15187 L1 1 0.21 L1 H 1 48 P1 1172 0.46 L1 H 4 54 P1 720 0.07 > -6.8369 > -9.2767 > 44.9518 > 0.0000 > 2.6355 > -13.2421 > [ 7623 707 706 703 ] final 112.14 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 127.82 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -43.84 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -38.91 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -30.76 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 95.97 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 86.70 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -148.63 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final 107.65 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -116.60 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final 142.06 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 16.70 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -1.86 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -158.54 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.9023 7.3209 10.6643 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4203 12.9683 11.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.8137 11.3977 7.7285 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.0018 15.5312 13.7912 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.1815 23.1439 11.2783 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1312 22.1480 14.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.7149 27.8239 13.8968 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.9612 20.1643 13.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.6735 20.8036 7.4405 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.9708 15.9873 7.4642 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 3.4874 11.9992 21.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -4.0060 10.4453 20.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.7270 17.9990 15.8266 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6806 18.0851 14.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.8707 7.6818 11.9213 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.4157 7.8532 10.3916 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.9710 11.4821 11.5357 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3149 12.7481 10.5633 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.7618 12.4956 6.9908 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.3701 11.1063 6.2273 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -5.0554 17.1524 13.6599 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -3.9222 16.3017 12.8483 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.0330 24.1246 10.2977 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.1226 22.5044 10.1148 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0823 23.4551 13.2555 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2847 21.9673 12.6136 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.3627 28.7085 12.5771 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.9130 28.5428 13.0627 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.6287 19.0764 14.4766 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.1812 18.7719 13.7848 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 6.3015 21.1159 8.2580 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.0711 22.3152 7.4604 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.4831 16.1647 8.0994 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.2790 17.4598 7.5029 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 4.6738 11.5562 22.1242 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.6895 11.0371 20.5760 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.1586 10.2800 21.9248 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.5567 8.9632 21.0449 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.3470 16.6937 14.9323 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -1.5137 18.0856 14.7456 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.2645 18.8221 14.6129 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.4248 17.2157 14.3671 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ 222786|cortisone|sdf|1|dock5 -GOLD- 1251519573D 1 1.00000 0.00000 54 57 0 0 0 0 0 0 0 0 1 V2000 4.4808 16.7053 15.2362 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3184 19.5635 13.0674 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7852 14.9143 14.0675 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2235 13.0139 16.3753 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7725 25.8410 15.0838 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4659 18.4410 16.4996 C 0 0 2 0 0 0 0 0 0 0 0 0 6.8195 17.4265 15.3851 C 0 0 1 0 0 0 0 0 0 0 0 0 7.4183 19.6447 16.5404 C 0 0 1 0 0 0 0 0 0 0 0 0 7.3662 20.3890 15.1723 C 0 0 1 0 0 0 0 0 0 0 0 0 5.7743 16.3263 15.6981 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2863 21.6654 15.1282 C 0 0 2 0 0 0 0 0 0 0 0 0 6.3463 17.5714 17.7492 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6685 18.1417 14.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7653 16.2380 17.2388 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0468 20.6065 17.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5561 19.3806 14.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2619 16.8601 15.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0130 22.5275 16.3721 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9772 21.8111 17.7013 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9431 22.4798 13.8453 C 0 0 0 0 0 0 0 0 0 0 0 0 9.7895 21.3055 15.1294 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0346 15.0064 15.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4749 23.9046 13.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8342 23.8590 16.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9822 24.6298 15.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 13.8082 15.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4580 18.8425 16.3044 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4358 19.2854 16.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3308 20.7447 15.0442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6910 18.0251 18.4999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3223 17.4079 18.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6416 18.4738 13.8508 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9700 17.5036 13.2039 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3823 15.4221 17.6313 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 16.1003 17.6300 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1102 20.0945 18.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0082 20.9434 17.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4323 16.3441 16.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4989 16.1493 14.7045 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0091 17.6582 15.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9928 21.4857 17.9580 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6584 22.4827 18.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8517 22.5269 13.7238 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3313 21.9859 12.9483 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0608 20.7202 16.0160 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0737 20.7076 14.2578 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4251 22.1956 15.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4701 16.6353 14.2663 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1126 24.4347 12.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5689 23.9316 13.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6316 24.4303 17.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9124 13.1944 14.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5226 14.1106 16.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9731 12.7975 15.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 222786 > 0.8 > 1 3 2 > 20 1 -0.68 10 0.34 11 0.14 13 0.06 16 0.45 18 -0.28 19 0.14 2 -0.57 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 14 rings 6 11 18 20 23 24 25 rings 6 6 7 8 9 13 16 rings 6 8 9 11 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 45 > 0003664200000001 > 76.6252 > 55.924 > 10366900 7 17749108906578344145 11089746 13 12757150211805518750 11961588 58 17168430466958310924 12011746 2 18333452040635186236 12166972 35 18130792290913414176 12236239 1 17703794734137163625 12403259 226 18411693279457296937 12403259 415 18334287665262238133 12553582 1 18340193133524621032 12788726 201 18263642879273271761 12916754 54 18342457054105105505 13140716 1 18337944714045208123 13224815 77 18260263027662760601 13288520 33 18272092681840255893 13533116 47 17916586582293646664 13583140 156 16588032324565918536 13862211 1 18409727357351755674 14787075 74 18260830423028853971 14790565 3 18338243664985967544 15142383 8 14836134220959800915 15196674 1 18410572868565748040 16752209 62 18338790114159892800 16945 1 18265037073170640257 17349148 13 17967531263860336025 17492 89 18411976940804450351 18186145 218 18335972129886656333 18608769 82 18263369246922336170 18681886 176 18411978096398150688 19591789 44 18410571773259202411 200 152 18060700589110798272 20028762 73 18201151143813661183 20645477 70 18336824290448761092 21033648 29 18114451318883901964 21267235 1 18412552028113312975 21857420 4 15617161551310948206 221357 26 18412824681301200084 22393880 68 18334848394595897269 23402539 116 18342174453419565565 23522609 53 18124066552316765177 23559900 14 18412538838200532512 335352 9 18411981348084110845 34797466 226 15140976040475092374 350125 39 18411422791244013961 465052 167 18202006567959092727 5104073 3 18343297041922668712 59755656 215 18408040697903746319 7495541 125 17561079232974435346 9709674 26 18335702792556024705 > 505.72 11.75 2.43 1.12 1.02 0.38 0.25 -3.6 -2.89 -0.6 0.02 0.09 -0.12 0 > 1094.227 > 274.5 > 2 5 10 > 5.2 > 2BEL|2BEL_protein|mol2 > 44.5549 > -7.3079 > -9.3451 > 33.1424 > 0.0000 > 2.3951 > -13.2421 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 717 7633 L1 4 0.02 P1 H 1128 8663 L1 5 0.03 P1 H 7489 15187 L1 1 0.15 L1 H 4 54 P1 720 1.00 > -7.3079 > -9.3451 > 45.5707 > 0.0000 > 2.3951 > -13.2421 > [ 7623 707 706 703 ] final 122.71 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 130.88 input 60.00 | X-H torsion [ 8367 851 850 847 ] final 176.45 input 59.99 | X-H torsion [ 8427 918 917 915 ] final -106.99 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final 171.77 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 129.90 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 66.66 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final -137.16 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -131.17 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -145.48 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -87.71 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final -81.68 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final 155.64 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -140.66 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 0.9736 7.3440 10.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4315 13.0062 11.8740 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 4.8387 12.3867 6.6980 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -5.3914 16.4821 13.9983 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -1.3107 23.7181 9.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.2017 21.7357 13.8722 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.4273 27.8887 13.7579 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 2.7955 20.1131 13.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 7.0532 22.3119 7.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.6602 15.6969 7.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.8029 11.0050 20.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.2847 10.5646 21.7594 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -1.5229 17.5237 14.5240 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6658 17.8003 14.8711 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.7075 7.6239 11.9342 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.5071 7.8879 10.5351 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 4.9431 11.4903 11.5768 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 5.3315 12.7017 10.5529 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.1819 10.9247 6.4165 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 3.9178 11.6813 7.8393 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.2290 17.0505 13.0114 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -4.3564 15.4462 13.2883 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -0.7502 22.3151 10.5533 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -0.2682 23.7358 11.1982 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0479 23.3539 13.7952 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2482 22.4839 12.4278 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.6385 28.8299 12.4474 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.9267 28.3562 13.3322 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 3.7041 19.2423 14.4287 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.2728 18.6576 13.9033 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.6883 20.8142 7.4311 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 6.3089 21.0980 8.2576 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.3834 16.6224 8.0590 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.6915 17.2945 7.3491 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.4948 11.9400 20.9458 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.5437 11.6546 22.1644 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.3766 8.9930 21.3479 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -4.0651 10.1300 20.3992 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -2.3288 18.4074 15.6275 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.7444 16.8506 15.3623 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.5137 18.9386 14.7135 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.1903 17.3860 14.3241 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$ 222786|cortisone|sdf|1|dock4 -GOLD- 1251519573D 1 1.00000 0.00000 54 57 0 0 0 0 0 0 0 0 1 V2000 6.4208 17.7335 18.2083 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2350 21.8221 15.1298 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7032 15.4718 15.8736 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3969 15.9083 17.4679 O 0 0 0 0 0 0 0 0 0 0 0 0 9.4931 26.7476 16.3039 O 0 0 0 0 0 0 0 0 0 0 0 0 8.1089 19.2274 16.3460 C 0 0 2 0 0 0 0 0 0 0 0 0 6.6741 18.7624 15.9972 C 0 0 1 0 0 0 0 0 0 0 0 0 8.5355 20.4867 15.5782 C 0 0 1 0 0 0 0 0 0 0 0 0 7.5540 21.6502 15.9116 C 0 0 1 0 0 0 0 0 0 0 0 0 6.6196 17.4541 16.8253 C 0 0 1 0 0 0 0 0 0 0 0 0 7.9316 23.0009 15.1969 C 0 0 2 0 0 0 0 0 0 0 0 0 8.9453 17.9607 16.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7086 19.8735 16.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0111 16.8182 16.6235 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9711 20.8926 15.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0925 21.1768 15.7299 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 18.4620 14.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4234 23.2943 15.4285 C 0 0 0 0 0 0 0 0 0 0 0 0 10.3854 22.1544 15.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0744 24.1454 15.8150 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6978 22.9421 13.6701 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4959 16.5296 16.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5922 25.5390 15.4944 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9079 24.4919 15.7981 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0277 25.6750 15.9244 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1066 16.9736 16.8720 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1462 19.4831 17.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5075 20.2735 14.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6378 21.8351 16.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8532 17.9883 16.7898 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2540 17.8182 15.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7274 20.0599 17.5001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6768 19.6436 16.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0266 16.0415 15.8509 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3884 16.3685 17.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6686 20.0879 15.6746 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0610 21.0547 17.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5005 18.0088 14.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5493 19.3611 13.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2227 17.7542 14.1170 H 0 0 0 0 0 0 0 0 0 0 0 0 10.4330 21.9475 14.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4045 22.4221 15.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0522 24.0352 16.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0339 24.0853 15.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2389 22.1049 13.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6412 22.8101 13.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0414 23.8503 13.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2639 18.0426 18.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9948 26.2779 16.0399 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5206 25.7647 14.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 10.9677 24.6552 15.9629 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5549 17.2979 15.9876 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 17.7869 17.5999 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9013 15.6202 18.2478 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 48 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 26 1 0 0 0 0 4 54 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 8 9 1 0 0 0 0 8 15 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 22 1 0 0 0 0 11 18 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 16 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 23 25 1 0 0 0 0 23 49 1 0 0 0 0 23 50 1 0 0 0 0 24 25 1 0 0 0 0 24 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 M END > 222786 > 0.8 > 1 3 2 > 20 1 -0.68 10 0.34 11 0.14 13 0.06 16 0.45 18 -0.28 19 0.14 2 -0.57 22 0.45 23 0.06 24 -0.14 25 0.49 26 0.34 3 -0.57 4 -0.68 48 0.4 5 -0.57 51 0.15 54 0.4 9 0.06 > 3.6 > 11 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 5 6 7 10 12 14 rings 6 11 18 20 23 24 25 rings 6 6 7 8 9 13 16 rings 6 8 9 11 15 18 19 rings > 26 > 6 > 0 > 0 > 0 > 0 > 1 > 45 > 0003664200000001 > 76.6252 > 55.924 > 10366900 7 17749108906578344145 11089746 13 12757150211805518750 11961588 58 17168430466958310924 12011746 2 18333452040635186236 12166972 35 18130792290913414176 12236239 1 17703794734137163625 12403259 226 18411693279457296937 12403259 415 18334287665262238133 12553582 1 18340193133524621032 12788726 201 18263642879273271761 12916754 54 18342457054105105505 13140716 1 18337944714045208123 13224815 77 18260263027662760601 13288520 33 18272092681840255893 13533116 47 17916586582293646664 13583140 156 16588032324565918536 13862211 1 18409727357351755674 14787075 74 18260830423028853971 14790565 3 18338243664985967544 15142383 8 14836134220959800915 15196674 1 18410572868565748040 16752209 62 18338790114159892800 16945 1 18265037073170640257 17349148 13 17967531263860336025 17492 89 18411976940804450351 18186145 218 18335972129886656333 18608769 82 18263369246922336170 18681886 176 18411978096398150688 19591789 44 18410571773259202411 200 152 18060700589110798272 20028762 73 18201151143813661183 20645477 70 18336824290448761092 21033648 29 18114451318883901964 21267235 1 18412552028113312975 21857420 4 15617161551310948206 221357 26 18412824681301200084 22393880 68 18334848394595897269 23402539 116 18342174453419565565 23522609 53 18124066552316765177 23559900 14 18412538838200532512 335352 9 18411981348084110845 34797466 226 15140976040475092374 350125 39 18411422791244013961 465052 167 18202006567959092727 5104073 3 18343297041922668712 59755656 215 18408040697903746319 7495541 125 17561079232974435346 9709674 26 18335702792556024705 > 505.72 11.75 2.43 1.12 1.02 0.38 0.25 -3.6 -2.89 -0.6 0.02 0.09 -0.12 0 > 1094.227 > 274.5 > 2 5 10 > 5.2 > 2BEL|2BEL_protein|mol2 > 42.7870 > -7.8422 > -9.7192 > 33.0641 > 0.0000 > 1.6431 > -13.2421 > donor molecule, donor type, donor heavy atom, donor atom, acceptor molecule, acceptor atom, score P1 H 1078 8608 L1 2 0.36 P1 H 1172 8707 L1 2 0.46 > -7.8422 > -9.7192 > 45.4632 > 0.0000 > 1.6431 > -13.2421 > [ 7623 707 706 703 ] final 164.46 input 60.00 | X-H torsion [ 7636 722 721 718 ] final 79.10 input 60.00 | X-H torsion [ 8367 851 850 847 ] final -40.51 input 59.99 | X-H torsion [ 8427 918 917 915 ] final 166.13 input 60.00 | X-H torsion [ 8603 1072 1071 1068 ] final -33.89 input 60.00 | X-H torsion [ 8608 1078 1077 1074 ] final 103.92 input 60.00 | X-H torsion [ 8663 1128 1127 1125 ] final 84.79 input 60.00 | X-H torsion [ 8707 1172 1171 1169 ] final 152.25 input 60.00 | X-H torsion [ 8712 1178 1177 1174 ] final -62.45 input 59.99 | X-H torsion [ 8722 1189 1188 1185 ] final -165.86 input 60.01 | X-H torsion [ 9003 1461 1460 1457 ] final -93.84 input 59.99 | X-H torsion [ 15174 7464 7463 7461 ] final 119.23 input 60.00 | X-H torsion [ 15185 7487 7486 7484 ] final -76.41 input 60.00 | X-H torsion [ 15187 7489 7488 7486 ] final -175.93 input 60.00 | X-H torsion > ILE46 ASN119 HIS120 ILE121 THR122 THR124 LEU126 SER139 ASN143 TYR147 VAL168 SER169 SER170 LEU171 ALA172 GLY173 LYS174 TYR177 VAL180 ALA182 TYR183 SER184 SER186 LYS187 PHE188 LEU190 CYS213 VAL214 LEU215 GLY216 LEU217 ILE218 THR222 ALA223 NAP1269 > 1.4701 7.5146 10.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7623 bound_to 707 4.4361 12.2299 12.1303 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 7636 bound_to 722 3.8015 11.3520 7.7018 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8367 bound_to 851 -4.6284 17.2534 13.3050 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8427 bound_to 918 -0.1796 23.1947 11.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8603 bound_to 1072 4.1476 22.0336 14.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8608 bound_to 1078 9.6853 27.8274 13.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8663 bound_to 1128 3.6556 19.9123 14.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8707 bound_to 1172 6.2926 21.8888 8.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8712 bound_to 1178 1.3729 15.6152 7.8007 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 8722 bound_to 1189 4.7358 11.0255 20.6238 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 9003 bound_to 1461 -3.7024 9.0418 20.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15174 bound_to 7464 -2.7980 16.9322 15.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15185 bound_to 7487 1.6125 18.3583 14.9572 H 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15187 bound_to 7489 1.1215 7.4115 11.6836 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15208 bound_to 707 2.5931 7.9283 11.2001 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15209 bound_to 707 5.3374 11.6976 10.8844 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15212 bound_to 722 4.9326 13.2763 10.9873 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15213 bound_to 722 4.7423 12.5039 7.0413 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15218 bound_to 851 4.4019 11.1441 6.2036 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15219 bound_to 851 -4.0379 15.7682 12.9990 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15226 bound_to 918 -5.3158 15.9517 13.9989 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15227 bound_to 918 -1.0624 24.1032 10.2614 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15232 bound_to 1072 -1.0951 22.4746 10.1465 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15233 bound_to 1072 4.0710 23.4604 13.3857 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15236 bound_to 1078 4.2795 22.0773 12.5430 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15237 bound_to 1078 9.3862 28.7222 12.5613 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15248 bound_to 1128 10.9192 28.5256 13.0883 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15249 bound_to 1128 2.8993 18.5113 14.3584 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15256 bound_to 1172 2.2114 19.5908 13.3444 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15257 bound_to 1172 7.6621 21.8507 7.1912 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15260 bound_to 1178 7.1011 20.4876 7.8939 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15261 bound_to 1178 0.4430 16.9394 7.9735 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15264 bound_to 1189 1.9211 17.0598 7.2900 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15265 bound_to 1189 3.4832 11.9780 21.0384 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15286 bound_to 1461 4.6229 11.5959 22.1437 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15287 bound_to 1461 -3.9220 10.6517 20.7237 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15292 bound_to 7464 -3.0991 10.0049 21.9771 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15293 bound_to 7464 -1.5594 17.4003 14.5029 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15299 bound_to 7487 -2.2298 18.4533 15.5557 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15300 bound_to 7487 0.0707 18.6362 14.5171 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15301 bound_to 7489 0.6871 17.1264 14.4338 LP 0 0 0 0 0 0 0 0 0 0 0 0 # atno 15302 bound_to 7489 $$$$