start - parameters: File name /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b//ref_struc/na-prot_10999/na-prot_10999.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b//ref_struc/na-prot_10999/na-prot_10999.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DC1 in the chain A has not P atom 0 - -218825.05 -1124425.15 -294399.90 1200000.00 1 R -152707.11 -1107423.06 -285284.04 1240000.00 T= 15000.0 K progress 0.1 2 R -164174.09 -1179049.21 -305124.88 1320000.00 T= 14955.885 K progress 0.2 3 T -221566.92 -1152888.02 -308678.90 1240000.00 T= 14941.18 K progress 0.3 4 T -234512.63 -1125460.35 -309052.28 1200000.00 T= 14911.77 K progress 0.4 5 R -193757.80 -1119308.14 -314449.65 1240000.00 T= 14882.36 K progress 0.5 6 R -192543.14 -1119426.44 -313116.70 1240000.00 T= 14867.655 K progress 0.6 7 R 172873.66 -1110611.03 -316515.31 1600000.00 T= 14808.835 K progress 0.7 8 T -73415.74 -1286822.31 -346593.43 1560000.00 T= 14779.425 K progress 0.8 9 R -305554.85 -1218728.92 -326825.93 1240000.00 T= 14764.72 K progress 0.9 10 R -356666.31 -1200620.58 -316045.73 1160000.00 T= 14735.31 K progress 1.0 11 T -237128.40 -1222051.29 -335077.10 1320000.00 T= 14661.785 K progress 1.1 12 R -210564.84 -1203707.62 -326857.22 1320000.00 T= 14588.26 K progress 1.2 13 R -176906.75 -1217281.21 -319625.54 1360000.00 T= 14558.85 K progress 1.3 14 T -238863.54 -1254881.33 -343982.21 1360000.00 T= 14500.03 K progress 1.4 15 T -295425.53 -1174504.37 -320921.16 1200000.00 T= 14455.915 K progress 1.5 16 T -308198.75 -1198653.76 -309544.99 1200000.00 T= 14441.21 K progress 1.6 17 T -330076.62 -1196173.56 -333903.06 1200000.00 T= 14426.505 K progress 1.7 18 R -182914.05 -1204243.45 -338670.60 1360000.00 T= 14411.8 K progress 1.8 19 T -423243.27 -1190885.25 -312358.01 1080000.00 T= 14382.39 K progress 1.9 20 T -275727.97 -1119287.21 -276440.76 1120000.00 T= 14338.275 K progress 2.0 21 R -155390.34 -1168069.75 -307320.59 1320000.00 T= 14264.75 K progress 2.1 22 R -190291.36 -1140141.99 -290149.37 1240000.00 T= 14250.045 K progress 2.2 23 R -163265.11 -1122459.40 -320805.71 1280000.00 T= 14205.93 K progress 2.3 24 T -72679.51 -1151648.17 -321031.34 1400000.00 T= 14191.225 K progress 2.4 25 T -206392.94 -1186823.89 -339569.05 1320000.00 T= 14176.52 K progress 2.5 26 T -307668.84 -1142037.75 -325631.09 1160000.00 T= 14147.11 K progress 2.6 27 R -238200.55 -1214804.02 -343396.53 1320000.00 T= 14117.7 K progress 2.7 28 T -172664.03 -1196632.60 -336031.43 1360000.00 T= 14088.29 K progress 2.8 29 T -106326.38 -1204690.26 -341636.11 1440000.00 T= 14073.585 K progress 2.9 30 T -205551.71 -1238707.28 -366844.42 1400000.00 T= 14058.88 K progress 3.0 31 T -343003.51 -1192108.14 -350895.37 1200000.00 T= 14044.175 K progress 3.1 32 R -384621.88 -1221721.72 -362900.17 1200000.00 T= 14029.47 K progress 3.2 33 R -365246.92 -1203193.41 -362053.52 1200000.00 T= 14000.06 K progress 3.3 34 R -412975.23 -1189410.75 -343564.48 1120000.00 T= 13838.305 K progress 3.4 35 T -392735.62 -1205968.61 -346767.01 1160000.00 T= 13808.895 K progress 3.5 36 R -391519.12 -1287469.86 -344049.25 1240000.00 T= 13779.485 K progress 3.6 37 T -405866.17 -1293282.98 -352583.18 1240000.00 T= 13735.37 K progress 3.7 38 R -607671.99 -1340287.49 -347384.50 1080000.00 T= 13705.96 K progress 3.8 39 R -606837.47 -1340734.75 -346102.73 1080000.00 T= 13470.68 K progress 3.9 40 T -84987.99 -1278348.12 -366639.86 1560000.00 T= 13367.745 K progress 4.0 41 R -51342.48 -1251390.63 -359951.85 1560000.00 T= 13338.335 K progress 4.1 42 R -149435.77 -1335452.82 -373982.96 1560000.00 T= 13323.63 K progress 4.2 43 R -84087.91 -1302420.78 -381667.13 1600000.00 T= 13294.22 K progress 4.3 44 T 26331.20 -1300664.43 -353004.37 1680000.00 T= 13279.515 K progress 4.4 45 R -116281.95 -1287734.45 -348547.50 1520000.00 T= 13264.81 K progress 4.5 46 T -141787.29 -1250378.12 -331409.17 1440000.00 T= 13235.4 K progress 4.6 47 R 17189.20 -1222044.88 -320765.92 1560000.00 T= 13220.695 K progress 4.7 48 R -473558.78 -1231370.05 -322188.73 1080000.00 T= 13176.58 K progress 4.8 49 R -458459.42 -1208759.53 -329699.89 1080000.00 T= 13014.825 K progress 4.9 50 T -303900.02 -1313453.76 -350446.25 1360000.00 T= 12867.775 K progress 5.0 51 R -482407.98 -1314298.49 -368109.49 1200000.00 T= 12853.07 K progress 5.1 52 T -460685.63 -1235346.30 -345339.32 1120000.00 T= 12808.955 K progress 5.2 53 R -549466.65 -1273881.11 -355585.54 1080000.00 T= 12706.02 K progress 5.3 54 T -540963.32 -1228890.33 -312072.99 1000000.00 T= 12661.905 K progress 5.4 55 T -503592.83 -1232229.02 -311363.81 1040000.00 T= 12500.15 K progress 5.5 56 R -563095.29 -1220761.05 -302334.24 960000.00 T= 12441.33 K progress 5.6 57 R -566314.75 -1223036.70 -303278.05 960000.00 T= 12264.87 K progress 5.7 58 R -600016.87 -1218197.76 -301819.10 920000.00 T= 12191.345 K progress 5.8 59 R -265735.37 -1174039.40 -291695.98 1200000.00 T= 11911.95 K progress 5.9 60 T -533207.38 -1223158.60 -310048.78 1000000.00 T= 11897.245 K progress 6.0 61 T -472055.67 -1174764.12 -297291.55 1000000.00 T= 11867.835 K progress 6.1 62 R -405109.32 -1226263.82 -338845.51 1160000.00 T= 11838.425 K progress 6.2 63 R -371274.84 -1194757.64 -296517.20 1120000.00 T= 11809.015 K progress 6.3 64 R -214840.09 -1158954.87 -295885.22 1240000.00 T= 11779.605 K progress 6.4 65 R -212654.28 -1162497.78 -290156.50 1240000.00 T= 11764.9 K progress 6.5 66 R -178837.41 -1144710.69 -274126.72 1240000.00 T= 11735.49 K progress 6.6 67 R -180500.70 -1147451.34 -273049.36 1240000.00 T= 11676.67 K progress 6.7 68 R -281140.91 -1182798.27 -298342.64 1200000.00 T= 11647.26 K progress 6.8 69 R -339765.77 -1190121.36 -309644.42 1160000.00 T= 11573.735 K progress 6.9 70 R -310795.78 -1229641.65 -321154.13 1240000.00 T= 11500.21 K progress 7.0 71 T -281566.37 -1267999.39 -333566.98 1320000.00 T= 11485.505 K progress 7.1 72 R -660952.24 -1218180.91 -322771.32 880000.00 T= 11456.095 K progress 7.2 73 R -447127.40 -1209144.61 -317982.79 1080000.00 T= 11367.865 K progress 7.3 74 T -115318.31 -1119842.04 -315476.27 1320000.00 T= 11279.635 K progress 7.4 75 R 165476.15 -1162228.60 -312295.25 1640000.00 T= 11250.225 K progress 7.5 76 R -64348.39 -1126711.93 -297636.46 1360000.00 T= 11235.52 K progress 7.6 77 T -96096.11 -1240547.60 -335548.51 1480000.00 T= 11220.815 K progress 7.7 78 T -85788.17 -1200521.07 -325267.10 1440000.00 T= 11206.11 K progress 7.8 79 R -281092.87 -1197123.17 -323969.70 1240000.00 T= 11191.405 K progress 7.9 80 T -410101.19 -1101471.82 -308629.37 1000000.00 T= 11161.995 K progress 8.0 81 R -513452.83 -1119818.38 -313634.45 920000.00 T= 11132.585 K progress 8.1 82 R -552107.81 -1120843.60 -311264.21 880000.00 T= 11014.945 K progress 8.2 83 R -553991.14 -1122715.30 -311275.85 880000.00 T= 11000.24 K progress 8.3 84 R -579058.63 -1111567.80 -307490.83 840000.00 T= 10926.715 K progress 8.4 85 R -551941.03 -1120676.82 -311264.21 880000.00 T= 10882.6 K progress 8.5 86 R -387340.61 -1111069.95 -316270.65 1040000.00 T= 10764.96 K progress 8.6 87 T -424704.94 -1113356.26 -311348.67 1000000.00 T= 10735.55 K progress 8.7 88 R -419114.88 -1102167.72 -316947.16 1000000.00 T= 10662.025 K progress 8.8 89 T -212899.34 -1144468.01 -308431.33 1240000.00 T= 10617.91 K progress 8.9 90 T -288497.36 -1051790.37 -276707.00 1040000.00 T= 10588.5 K progress 9.0 91 T -293033.20 -1033608.02 -299425.18 1040000.00 T= 10573.795 K progress 9.1 92 R -278757.23 -1054950.37 -303806.86 1080000.00 T= 10544.385 K progress 9.2 93 R -282009.42 -1057843.83 -304165.59 1080000.00 T= 10529.68 K progress 9.3 94 R -275781.24 -1017645.16 -298136.09 1040000.00 T= 10514.975 K progress 9.4 95 R -253833.10 -1102711.74 -311121.36 1160000.00 T= 10456.155 K progress 9.5 96 R -286964.98 -1060727.45 -306237.52 1080000.00 T= 10441.45 K progress 9.6 97 T -384592.96 -925699.30 -258893.65 800000.00 T= 10382.63 K progress 9.7 98 T -388629.72 -923229.53 -265400.18 800000.00 T= 10367.925 K progress 9.8 99 T -350286.14 -981535.03 -288751.11 920000.00 T= 10338.515 K progress 9.9 100 T -255082.35 -931394.97 -283687.38 960000.00 T= 10294.4 K progress 10.0 101 T 14920.32 -978656.33 -286423.35 1280000.00 T= 10279.695 K progress 10.1 102 T -96509.87 -1039144.02 -297365.86 1240000.00 T= 10264.99 K progress 10.2 103 T -155236.15 -962278.71 -272957.44 1080000.00 T= 10250.285 K progress 10.3 104 R -168393.95 -972245.31 -276148.64 1080000.00 T= 10220.875 K progress 10.4 105 R -281528.27 -976375.78 -265152.49 960000.00 T= 10206.17 K progress 10.5 106 R -330719.15 -980721.45 -269997.70 920000.00 T= 10176.76 K progress 10.6 107 T -478048.86 -866665.39 -251383.47 640000.00 T= 10088.53 K progress 10.7 108 R -522776.60 -866711.72 -256064.88 600000.00 T= 10000.3 K progress 10.8 109 T -397604.25 -952263.43 -285340.81 840000.00 T= 9897.365 K progress 10.9 110 R -524679.33 -957875.70 -286803.63 720000.00 T= 9882.66 K progress 11.0 111 T -416741.60 -970325.28 -286416.31 840000.00 T= 9867.955 K progress 11.1 112 R -315327.16 -996113.61 -279213.55 960000.00 T= 9823.84 K progress 11.2 113 T -495627.84 -905255.04 -270372.80 680000.00 T= 9794.43 K progress 11.3 114 R -515679.91 -927231.36 -268448.55 680000.00 T= 9676.79 K progress 11.4 115 T -308313.02 -877763.91 -270549.11 840000.00 T= 9353.28 K progress 11.5 116 R -331548.82 -901736.49 -269812.33 840000.00 T= 9323.87 K progress 11.6 117 R -618525.74 -920122.76 -258402.98 560000.00 T= 9162.115 K progress 11.7 118 R -624423.10 -926020.12 -258402.98 560000.00 T= 8970.95 K progress 11.8 119 R -564390.48 -904071.85 -260318.63 600000.00 T= 8603.325 K progress 11.9 120 R -496043.48 -940844.72 -275198.76 720000.00 T= 8529.8 K progress 12.0 121 R -493221.03 -938022.27 -275198.76 720000.00 T= 8470.98 K progress 12.1 122 R -567965.86 -903738.66 -264227.20 600000.00 T= 8456.275 K progress 12.2 123 R -581200.65 -914360.78 -266839.87 600000.00 T= 8382.75 K progress 12.3 124 R -569213.87 -906920.31 -262293.56 600000.00 T= 8029.83 K progress 12.4 125 T -584998.56 -1004181.12 -300817.44 720000.00 T= 7853.37 K progress 12.5 126 R -383860.50 -1047539.50 -296321.00 960000.00 T= 7779.845 K progress 12.6 127 R -414658.92 -1055904.15 -318754.77 960000.00 T= 7765.14 K progress 12.7 128 T -397435.27 -902300.54 -255134.73 760000.00 T= 7676.91 K progress 12.8 129 T -412452.87 -970993.36 -281459.51 840000.00 T= 7662.205 K progress 12.9 130 T -404793.80 -935284.06 -269509.74 800000.00 T= 7588.68 K progress 13.0 131 R -483656.10 -873529.95 -250126.15 640000.00 T= 7515.155 K progress 13.1 132 R -399339.33 -934899.80 -264439.53 800000.00 T= 7485.745 K progress 13.2 133 R -372920.33 -913379.64 -259540.69 800000.00 T= 7412.22 K progress 13.3 134 T -343348.31 -914263.00 -269085.31 840000.00 T= 7397.515 K progress 13.4 135 T -646564.51 -927942.21 -278622.30 560000.00 T= 7382.81 K progress 13.5 136 R -648383.96 -931070.08 -277313.88 560000.00 T= 7221.055 K progress 13.6 137 R -703735.33 -937036.44 -286698.89 520000.00 T= 7176.94 K progress 13.7 138 R -640039.52 -925922.25 -274117.28 560000.00 T= 7147.53 K progress 13.8 139 R -670219.30 -954313.12 -275906.18 560000.00 T= 7088.71 K progress 13.9 140 T -630626.24 -938217.36 -292408.89 600000.00 T= 6412.28 K progress 14.0 141 R -293342.12 -927686.09 -285656.03 920000.00 T= 6294.64 K progress 14.1 142 R -565272.61 -892230.03 -273042.58 600000.00 T= 6265.23 K progress 14.2 143 T -569794.99 -875112.82 -254682.18 560000.00 T= 6177.0 K progress 14.3 144 R -571626.87 -874352.50 -257274.37 560000.00 T= 6088.77 K progress 14.4 145 R -566624.01 -878618.70 -248005.31 560000.00 T= 5912.31 K progress 14.5 146 R -584627.47 -887488.86 -257138.61 560000.00 T= 5721.145 K progress 14.6 147 R -536278.09 -879302.24 -256975.85 600000.00 T= 5691.735 K progress 14.7 148 R -420681.44 -917089.99 -263591.45 760000.00 T= 5603.505 K progress 14.8 149 T -514007.16 -851411.73 -222595.42 560000.00 T= 5574.095 K progress 14.9 150 R -512793.86 -851411.73 -221382.13 560000.00 T= 5353.52 K progress 15.0 151 R -512199.71 -849343.74 -222855.97 560000.00 T= 5030.01 K progress 15.1 152 R -352750.86 -778696.44 -214054.42 640000.00 T= 4956.485 K progress 15.2 153 R -517153.72 -853030.25 -224123.48 560000.00 T= 4941.78 K progress 15.3 154 R -510723.29 -847867.31 -222855.97 560000.00 T= 4412.4 K progress 15.4 155 R -521668.07 -857197.37 -224470.70 560000.00 T= 4206.53 K progress 15.5 156 T -495339.02 -872823.11 -262515.90 640000.00 T= 4162.415 K progress 15.6 157 T -499974.59 -965274.28 -294700.30 760000.00 T= 4147.71 K progress 15.7 158 T -480907.82 -963402.18 -277505.65 760000.00 T= 4118.3 K progress 15.8 159 R -542146.41 -984513.74 -277632.68 720000.00 T= 4074.185 K progress 15.9 160 R -528807.67 -970857.63 -277950.04 720000.00 T= 4015.365 K progress 16.0 161 R -517771.93 -961689.30 -276082.63 720000.00 T= 3985.955 K progress 16.1 162 R -511055.38 -913798.95 -277256.42 680000.00 T= 3897.725 K progress 16.2 163 R -522981.81 -924846.44 -278135.37 680000.00 T= 3883.02 K progress 16.3 164 R -523898.26 -1029369.84 -294528.42 800000.00 T= 3868.315 K progress 16.4 165 R -555782.98 -990780.61 -285002.37 720000.00 T= 3750.675 K progress 16.5 166 R -556399.04 -1026428.34 -289970.70 760000.00 T= 3721.265 K progress 16.6 167 R -513751.85 -956077.03 -277674.82 720000.00 T= 3677.15 K progress 16.7 168 R -497775.45 -1042817.06 -294958.40 840000.00 T= 3618.33 K progress 16.8 169 R -412191.52 -1042494.72 -289696.80 920000.00 T= 3588.92 K progress 16.9 170 T -558550.80 -1113080.10 -325470.70 880000.00 T= 3515.395 K progress 17.0 171 T -588395.09 -1089186.40 -299208.68 800000.00 T= 3309.525 K progress 17.1 172 T -575134.72 -1138768.80 -316365.91 880000.00 T= 2912.49 K progress 17.2 173 R -566372.50 -1125706.37 -320666.13 880000.00 T= 2868.375 K progress 17.3 174 R -570109.59 -1128025.30 -322084.29 880000.00 T= 2838.965 K progress 17.4 175 R -590362.86 -1114499.40 -315863.46 840000.00 T= 2809.555 K progress 17.5 176 R -592664.64 -1117980.20 -314684.44 840000.00 T= 2765.44 K progress 17.6 177 R -599326.71 -1131725.04 -307601.67 840000.00 T= 2677.21 K progress 17.7 178 R -605238.86 -1126173.72 -319065.14 840000.00 T= 2177.24 K progress 17.8 179 R -737646.49 -1135953.49 -321692.99 720000.00 T= 2044.895 K progress 17.9 180 R -746227.94 -1137788.22 -328439.72 720000.00 T= 1677.27 K progress 18.0 181 T -767416.08 -1127560.55 -319855.54 680000.00 T= 853.79 K progress 18.1 Save no big msg save short traj msg save best.pdb msg save plot e_step.png