start - parameters: File name /home/rpdock/web/media/jobs/e928101a-6fc1-4ee9-b29a-f0fc85335d1c//ref_struc/na-prot_5029/na-prot_5029.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/e928101a-6fc1-4ee9-b29a-f0fc85335d1c//ref_struc/na-prot_5029/na-prot_5029.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue G1 in the chain A has not P atom Missed atom OD2 in the ASP 34 Missed atom CZ in the ARG 37 Missed atom NH1 in the ARG 37 Missed atom NH2 in the ARG 37 Missed atom CE in the LYS 50 Missed atom NZ in the LYS 50 Missed atom CG in the LYS 55 Missed atom CD in the LYS 55 Missed atom CE in the LYS 55 Missed atom NZ in the LYS 55 Missed atom CG in the LYS 72 Missed atom CD in the LYS 72 Missed atom CE in the LYS 72 Missed atom NZ in the LYS 72 Missed atom CG in the ARG 85 Missed atom CD in the ARG 85 Missed atom NE in the ARG 85 Missed atom CZ in the ARG 85 Missed atom NH1 in the ARG 85 Missed atom NH2 in the ARG 85 Missed atom OG in the SER 88 Missed atom CE in the LYS 120 Missed atom NZ in the LYS 120 Missed atom CD1 in the ILE 152 0 - -567211.01 -1229538.74 -1137672.27 1800000.00 1 T -903665.82 -1133154.52 -1070511.30 1300000.00 T= 14985.295 K progress 0.1 2 R -830686.46 -931908.46 -898778.00 1000000.00 T= 14926.475 K progress 0.2 3 T -703158.41 -800882.77 -802275.64 900000.00 T= 14897.065 K progress 0.3 4 T -796682.96 -857741.36 -838941.61 900000.00 T= 14882.36 K progress 0.4 5 T -580212.76 -788813.07 -791399.69 1000000.00 T= 14867.655 K progress 0.5 6 T -487389.70 -955850.73 -931538.97 1400000.00 T= 14852.95 K progress 0.6 7 R -510115.08 -959614.81 -950500.27 1400000.00 T= 14838.245 K progress 0.7 8 T -178576.21 -792427.03 -786149.18 1400000.00 T= 14764.72 K progress 0.8 9 R -790279.39 -800060.65 -790218.74 800000.00 T= 14750.015 K progress 0.9 10 T -760373.73 -945443.32 -914930.41 1100000.00 T= 14735.31 K progress 1.0 11 R -705446.25 -397895.17 -407551.08 100000.00 T= 14573.555 K progress 1.1 12 R -318481.23 -170294.51 -148186.72 0.00 T= 14558.85 K progress 1.2 13 R -654212.51 -332061.11 -322151.40 0.00 T= 14544.145 K progress 1.3 14 T -818185.86 -406102.09 -412083.77 0.00 T= 14500.03 K progress 1.4 15 T -872726.19 -439472.27 -433253.92 0.00 T= 14455.915 K progress 1.5 16 T -852149.00 -522621.37 -529527.63 200000.00 T= 14426.505 K progress 1.6 17 T -1051511.80 -624830.60 -626681.21 200000.00 T= 14411.8 K progress 1.7 18 T -1015521.36 -621048.09 -594473.27 200000.00 T= 14352.98 K progress 1.8 19 T -905893.10 -509002.66 -496890.44 100000.00 T= 14250.045 K progress 1.9 20 T -855553.21 -481074.78 -474478.43 100000.00 T= 14235.34 K progress 2.0 21 T -1080922.35 -645976.70 -634945.65 200000.00 T= 14220.635 K progress 2.1 22 T -1118223.46 -673601.60 -644621.86 200000.00 T= 14102.995 K progress 2.2 23 R -1129628.59 -680331.54 -649297.05 200000.00 T= 14058.88 K progress 2.3 24 T -1122650.75 -679028.62 -643622.12 200000.00 T= 13985.355 K progress 2.4 25 R -1109242.44 -673718.50 -635523.94 200000.00 T= 13970.65 K progress 2.5 26 T -967178.85 -542414.19 -524764.66 100000.00 T= 13955.945 K progress 2.6 27 R -1085227.87 -967404.44 -917823.43 800000.00 T= 13941.24 K progress 2.7 28 T -1054677.33 -960220.29 -894457.04 800000.00 T= 13911.83 K progress 2.8 29 T -1167675.72 -1003532.04 -964143.68 800000.00 T= 13882.42 K progress 2.9 30 R -1256482.39 -1058472.55 -998009.83 800000.00 T= 13838.305 K progress 3.0 31 R -1244413.34 -1048773.18 -995640.16 800000.00 T= 13823.6 K progress 3.1 32 R -1089787.16 -1131400.69 -1058386.47 1100000.00 T= 13808.895 K progress 3.2 33 R -1130413.99 -1202700.07 -1127713.92 1200000.00 T= 13764.78 K progress 3.3 34 R -1257630.05 -1212742.72 -1144887.33 1100000.00 T= 13632.435 K progress 3.4 35 R -1234328.20 -1203075.82 -1131252.38 1100000.00 T= 13558.91 K progress 3.5 36 T -1522384.41 -1208747.83 -1113636.58 800000.00 T= 13397.155 K progress 3.6 37 R -1855824.29 -1285846.28 -1169978.01 600000.00 T= 13338.335 K progress 3.7 38 R -1847665.33 -1281399.09 -1166266.24 600000.00 T= 12941.3 K progress 3.8 39 R -1685573.28 -1239261.58 -1146311.69 700000.00 T= 11220.815 K progress 3.9 40 T -1711138.25 -1205628.64 -1105509.61 600000.00 T= 11088.47 K progress 4.0 41 R -1709380.06 -1199463.17 -1109916.90 600000.00 T= 11073.765 K progress 4.1 42 R -1801830.15 -1250794.06 -1151036.09 600000.00 T= 10897.305 K progress 4.2 43 T -1811626.90 -1276709.18 -1134917.72 600000.00 T= 10764.96 K progress 4.3 44 R -1691673.70 -1258516.92 -1133156.79 700000.00 T= 10470.86 K progress 4.4 45 T -1814686.86 -1260379.03 -1154307.83 600000.00 T= 10323.81 K progress 4.5 46 T -1791804.47 -1258575.25 -1133229.22 600000.00 T= 10279.695 K progress 4.6 47 R -1791649.27 -1258420.05 -1133229.22 600000.00 T= 10073.825 K progress 4.7 48 T -1854639.51 -1289071.85 -1165567.66 600000.00 T= 9735.61 K progress 4.8 49 R -1854594.43 -1289071.85 -1165522.58 600000.00 T= 9206.23 K progress 4.9 50 T -1823340.96 -1275073.45 -1148267.51 600000.00 T= 9044.475 K progress 5.0 51 T -1714702.10 -1217496.17 -1097205.93 600000.00 T= 8941.54 K progress 5.1 52 R -1713538.63 -1219051.47 -1094487.17 600000.00 T= 8470.98 K progress 5.2 53 R -1725550.87 -1218357.27 -1107193.60 600000.00 T= 8323.93 K progress 5.3 54 R -1701763.72 -1200522.66 -1101241.07 600000.00 T= 7147.53 K progress 5.4 55 T -1734730.43 -1220775.47 -1113954.96 600000.00 T= 6456.395 K progress 5.5 56 T -1822427.37 -1263467.79 -1158959.58 600000.00 T= 6338.755 K progress 5.6 57 R -1822148.65 -1269469.97 -1152678.68 600000.00 T= 6309.345 K progress 5.7 58 R -1803330.37 -1262420.36 -1140910.01 600000.00 T= 5853.49 K progress 5.8 59 T -1716172.43 -1209229.84 -1106942.58 600000.00 T= 5177.06 K progress 5.9 60 R -1712446.31 -1255955.18 -1156491.12 700000.00 T= 4853.55 K progress 6.0 61 T -1683423.33 -1139005.76 -1044417.57 500000.00 T= 4574.155 K progress 6.1 62 T -1785199.21 -1236822.78 -1148376.42 600000.00 T= 4103.595 K progress 6.2 63 R -1770696.76 -1241366.71 -1129330.05 600000.00 T= 4059.48 K progress 6.3 64 T -1750224.43 -1270048.96 -1180175.47 700000.00 T= 3780.085 K progress 6.4 65 T -1740007.37 -1228287.16 -1111720.21 600000.00 T= 3500.69 K progress 6.5 66 R -1735561.85 -1223939.53 -1111622.32 600000.00 T= 3191.885 K progress 6.6 67 R -1740735.14 -1219914.14 -1120821.00 600000.00 T= 1868.435 K progress 6.7 68 T -1790879.77 -1185145.22 -1105734.55 500000.00 T= 383.23 K progress 6.8 Save no big msg save short traj msg save best.pdb msg save plot e_step.png