95c95 < Etot = 2285.1845 EKtot = 3049.3111 EPtot = -764.1266 --- > Etot = 2285.1831 EKtot = 3049.3097 EPtot = -764.1266 100c100 < Assess ramd - NSTEP= 2 N_RAMD= 1 WALKDIS= 0.000303A --- > Assess ramd - NSTEP= 2 N_RAMD= 1 WALKDIS= 0.000302A 102c102 < RAMD: ligand-protein-cm distance: 26.40730976 A --- > RAMD: ligand-protein-cm distance: 26.40731153 A 104c104 < Etot = 2285.3723 EKtot = 3043.1113 EPtot = -757.7389 --- > Etot = 2285.3695 EKtot = 3043.1084 EPtot = -757.7389 106,107c106,107 < 1-4 NB = 940.7420 1-4 EEL = 13846.7902 VDWAALS = -1872.7014 < EELEC = -19334.8099 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > 1-4 NB = 940.7420 1-4 EEL = 13846.7902 VDWAALS = -1872.7015 > EELEC = -19334.8098 EHBOND = 0.0000 RESTRAINT = 0.0000 110c110 < RAMD: ligand-protein-cm distance: 26.40744477 A --- > RAMD: ligand-protein-cm distance: 26.40744833 A 113,114c113,114 < RAMD: lig_cm = ( 12.9402105828 90.4204840858 9.0879480955 ) < RAMD: cm_dis = ( 2.97012632 24.13838288-10.28931295 ) = R_lig - R_prot --- > RAMD: lig_cm = ( 12.9402133062 90.4204889040 9.0879510546 ) > RAMD: cm_dis = ( 2.97012905 24.13838770-10.28930999 ) = R_lig - R_prot 116c116 < RAMD: accel_ramd * cm_dis = 2.600631E+1 - negative means accel_ramd is pushing into direction of the receptor. --- > RAMD: accel_ramd * cm_dis = 2.600632E+1 - negative means accel_ramd is pushing into direction of the receptor. 119c119 < Etot = 2285.3990 EKtot = 3043.9710 EPtot = -758.5720 --- > Etot = 2285.3951 EKtot = 3043.9671 EPtot = -758.5720 121,122c121,122 < 1-4 NB = 939.7776 1-4 EEL = 13839.7969 VDWAALS = -1872.7403 < EELEC = -19332.0621 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > 1-4 NB = 939.7776 1-4 EEL = 13839.7969 VDWAALS = -1872.7405 > EELEC = -19332.0619 EHBOND = 0.0000 RESTRAINT = 0.0000 124c124 < Assess ramd - NSTEP= 4 N_RAMD= 2 WALKDIS= 0.000304A --- > Assess ramd - NSTEP= 4 N_RAMD= 2 WALKDIS= 0.000303A 126c126 < RAMD: ligand-protein-cm distance: 26.40758101 A --- > RAMD: ligand-protein-cm distance: 26.40758480 A 128c128 < Etot = 2285.2566 EKtot = 3052.2880 EPtot = -767.0314 --- > Etot = 2285.2516 EKtot = 3052.2830 EPtot = -767.0314 130,131c130,131 < 1-4 NB = 938.4842 1-4 EEL = 13831.5546 VDWAALS = -1874.4075 < EELEC = -19328.9885 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > 1-4 NB = 938.4842 1-4 EEL = 13831.5546 VDWAALS = -1874.4077 > EELEC = -19328.9883 EHBOND = 0.0000 RESTRAINT = 0.0000 134,136c134,136 < RAMD: ligand-protein-cm distance: 26.40771637 A < RAMD: OLD ligand-protein-cm distance: 26.40758101 A < RAMD: distance change vector length: 0.38753458E-3 A --- > RAMD: ligand-protein-cm distance: 26.40772039 A > RAMD: OLD ligand-protein-cm distance: 26.40758480 A > RAMD: distance change vector length: 0.38646692E-3 A 138,140c138,140 < RAMD: rec_cm = ( 9.9702318344 66.2820350960 19.3772989092 ) < RAMD: lig_cm = ( 12.9396694435 90.4207227445 9.0878051160 ) < RAMD: cm_dis = ( 2.96943761 24.13868765-10.28949379 ) = R_lig - R_prot --- > RAMD: rec_cm = ( 9.9702318345 66.2820350961 19.3772989092 ) > RAMD: lig_cm = ( 12.9396744188 90.4207293607 9.0878117449 ) > RAMD: cm_dis = ( 2.96944258 24.13869426-10.28948716 ) = R_lig - R_prot 142c142 < RAMD: accel_ramd * cm_dis = -2.639677E+1 - negative means accel_ramd is pushing into direction of the receptor. --- > RAMD: accel_ramd * cm_dis = -2.639678E+1 - negative means accel_ramd is pushing into direction of the receptor. 145c145 < Etot = 2284.9996 EKtot = 3065.8757 EPtot = -780.8761 --- > Etot = 2284.9970 EKtot = 3065.8731 EPtot = -780.8761 147,148c147,148 < 1-4 NB = 937.1347 1-4 EEL = 13822.3505 VDWAALS = -1877.5793 < EELEC = -19325.4047 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > 1-4 NB = 937.1347 1-4 EEL = 13822.3505 VDWAALS = -1877.5796 > EELEC = -19325.4044 EHBOND = 0.0000 RESTRAINT = 0.0000 150c150 < Assess ramd - NSTEP= 6 N_RAMD= 3 WALKDIS= 0.000304A --- > Assess ramd - NSTEP= 6 N_RAMD= 3 WALKDIS= 0.000303A 152c152 < RAMD: ligand-protein-cm distance: 26.40784662 A --- > RAMD: ligand-protein-cm distance: 26.40785402 A 154c154 < Etot = 2284.7259 EKtot = 3080.8668 EPtot = -796.1409 --- > Etot = 2284.7255 EKtot = 3080.8665 EPtot = -796.1409 156,157c156,157 < 1-4 NB = 936.0131 1-4 EEL = 13812.4909 VDWAALS = -1882.0958 < EELEC = -19321.0993 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > 1-4 NB = 936.0131 1-4 EEL = 13812.4909 VDWAALS = -1882.0962 > EELEC = -19321.0989 EHBOND = 0.0000 RESTRAINT = 0.0000 160,162c160,162 < RAMD: ligand-protein-cm distance: 26.40797593 A < RAMD: OLD ligand-protein-cm distance: 26.40784662 A < RAMD: distance change vector length: 0.38725469E-3 A --- > RAMD: ligand-protein-cm distance: 26.40798669 A > RAMD: OLD ligand-protein-cm distance: 26.40785402 A > RAMD: distance change vector length: 0.38719432E-3 A 164,166c164,166 < RAMD: rec_cm = ( 9.9703803437 66.2819691699 19.3773354352 ) < RAMD: lig_cm = ( 12.9391237760 90.4209531847 9.0876704282 ) < RAMD: cm_dis = ( 2.96874343 24.13898401-10.28966501 ) = R_lig - R_prot --- > RAMD: rec_cm = ( 9.9703803439 66.2819691703 19.3773354353 ) > RAMD: lig_cm = ( 12.9391318422 90.4209672716 9.0876781776 ) > RAMD: cm_dis = ( 2.96875150 24.13899810-10.28965726 ) = R_lig - R_prot 168c168 < RAMD: accel_ramd * cm_dis = 2.571595E+1 - negative means accel_ramd is pushing into direction of the receptor. --- > RAMD: accel_ramd * cm_dis = 2.571596E+1 - negative means accel_ramd is pushing into direction of the receptor. 171,174c171,174 < Etot = 2284.5260 EKtot = 3093.1209 EPtot = -808.5949 < BOND = 732.2391 ANGLE = 1979.1900 DIHED = 2946.0703 < 1-4 NB = 935.3110 1-4 EEL = 13802.3004 VDWAALS = -1887.7888 < EELEC = -19315.9168 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > Etot = 2284.5253 EKtot = 3093.1201 EPtot = -808.5949 > BOND = 732.2391 ANGLE = 1979.1899 DIHED = 2946.0703 > 1-4 NB = 935.3110 1-4 EEL = 13802.3004 VDWAALS = -1887.7894 > EELEC = -19315.9162 EHBOND = 0.0000 RESTRAINT = 0.0000 176c176 < Assess ramd - NSTEP= 8 N_RAMD= 4 WALKDIS= 0.000305A --- > Assess ramd - NSTEP= 8 N_RAMD= 4 WALKDIS= 0.000304A 178c178 < RAMD: ligand-protein-cm distance: 26.40810628 A --- > RAMD: ligand-protein-cm distance: 26.40811889 A 180,183c180,183 < Etot = 2284.4497 EKtot = 3099.5342 EPtot = -815.0845 < BOND = 740.3868 ANGLE = 1976.4562 DIHED = 2945.1148 < 1-4 NB = 935.0712 1-4 EEL = 13792.1155 VDWAALS = -1894.4055 < EELEC = -19309.8235 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > Etot = 2284.4486 EKtot = 3099.5330 EPtot = -815.0844 > BOND = 740.3868 ANGLE = 1976.4562 DIHED = 2945.1147 > 1-4 NB = 935.0712 1-4 EEL = 13792.1155 VDWAALS = -1894.4062 > EELEC = -19309.8228 EHBOND = 0.0000 RESTRAINT = 0.0000 186,188c186,188 < RAMD: ligand-protein-cm distance: 26.40823559 A < RAMD: OLD ligand-protein-cm distance: 26.40810628 A < RAMD: distance change vector length: 0.38850496E-3 A --- > RAMD: ligand-protein-cm distance: 26.40825003 A > RAMD: OLD ligand-protein-cm distance: 26.40811889 A > RAMD: distance change vector length: 0.38826978E-3 A 190,192c190,192 < RAMD: rec_cm = ( 9.9705297881 66.2819034747 19.3773705616 ) < RAMD: lig_cm = ( 12.9385760924 90.4211864636 9.0875394239 ) < RAMD: cm_dis = ( 2.96804630 24.13928299-10.28983114 ) = R_lig - R_prot --- > RAMD: rec_cm = ( 9.9705297885 66.2819034757 19.3773705619 ) > RAMD: lig_cm = ( 12.9385862038 90.4212052595 9.0875493586 ) > RAMD: cm_dis = ( 2.96805642 24.13930178-10.28982120 ) = R_lig - R_prot 194c194 < RAMD: accel_ramd * cm_dis = 2.435139E+1 - negative means accel_ramd is pushing into direction of the receptor. --- > RAMD: accel_ramd * cm_dis = 2.435140E+1 - negative means accel_ramd is pushing into direction of the receptor. 197c197 < Etot = 2284.5125 EKtot = 3098.8659 EPtot = -814.3534 --- > Etot = 2284.5089 EKtot = 3098.8623 EPtot = -814.3533 199,200c199,200 < 1-4 NB = 935.2019 1-4 EEL = 13782.2708 VDWAALS = -1901.5261 < EELEC = -19302.9414 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > 1-4 NB = 935.2019 1-4 EEL = 13782.2708 VDWAALS = -1901.5269 > EELEC = -19302.9406 EHBOND = 0.0000 RESTRAINT = 0.0000 204c204 < Etot = 2284.9335 EKtot = 3068.6656 EPtot = -783.7321 --- > Etot = 2284.9314 EKtot = 3068.6634 EPtot = -783.7321 206,207c206,207 < 1-4 NB = 938.0083 1-4 EEL = 13823.7926 VDWAALS = -1881.4944 < EELEC = -19324.7954 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > 1-4 NB = 938.0083 1-4 EEL = 13823.7926 VDWAALS = -1881.4948 > EELEC = -19324.7951 EHBOND = 0.0000 RESTRAINT = 0.0000 211c211 < Etot = 0.3467 EKtot = 21.4604 EPtot = 21.8005 --- > Etot = 0.3459 EKtot = 21.4610 EPtot = 21.8005 213,214c213,214 < 1-4 NB = 2.4371 1-4 EEL = 24.5192 VDWAALS = 9.4656 < EELEC = 11.5799 EHBOND = 0.0000 RESTRAINT = 0.0000 --- > 1-4 NB = 2.4371 1-4 EEL = 24.5192 VDWAALS = 9.4659 > EELEC = 11.5802 EHBOND = 0.0000 RESTRAINT = 0.0000