start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_14629/prot-na_14629.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_14629/prot-na_14629.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Missed atom NH1 in the ARG 418 Missed atom NH2 in the ARG 418 0 - -1800437.92 -1329028.53 -1171409.40 700000.00 1 T -1741660.18 -1338539.06 -1203121.12 800000.00 T= 15000.0 K progress 0.1 2 T -1945998.11 -1491342.43 -1354655.68 900000.00 T= 14985.295 K progress 0.2 3 T -1803329.73 -1607693.74 -1495636.00 1300000.00 T= 14867.655 K progress 0.3 4 T -1639302.21 -1472272.58 -1367029.63 1200000.00 T= 14852.95 K progress 0.4 5 T -1507438.66 -1269136.86 -1138301.80 900000.00 T= 14838.245 K progress 0.5 6 R -1495054.68 -1264250.56 -1130804.12 900000.00 T= 14808.835 K progress 0.6 7 T -1346131.47 -1338828.10 -1207303.37 1200000.00 T= 14794.13 K progress 0.7 8 R -1346272.51 -1341977.56 -1204294.95 1200000.00 T= 14779.425 K progress 0.8 9 R -1375885.47 -1264297.62 -1111587.85 1000000.00 T= 14764.72 K progress 0.9 10 T -1589672.77 -1270411.55 -1119261.22 800000.00 T= 14750.015 K progress 1.0 11 T -1688563.81 -1273565.10 -1114998.71 700000.00 T= 14735.31 K progress 1.1 12 T -1815574.41 -1299363.85 -1116210.56 600000.00 T= 14720.605 K progress 1.2 13 T -1887968.44 -1300102.93 -1087865.51 500000.00 T= 14705.9 K progress 1.3 14 T -2074195.07 -1439550.71 -1234644.36 600000.00 T= 14676.49 K progress 1.4 15 R -2028417.21 -1409707.21 -1218710.00 600000.00 T= 14647.08 K progress 1.5 16 T -2039420.14 -1430310.09 -1209110.05 600000.00 T= 14602.965 K progress 1.6 17 T -2002272.82 -1410223.78 -1192049.04 600000.00 T= 14529.44 K progress 1.7 18 R -2007352.36 -1416906.54 -1190445.82 600000.00 T= 14441.21 K progress 1.8 19 T -1517192.39 -1181227.63 -1035964.76 700000.00 T= 14411.8 K progress 1.9 20 R -1731376.18 -1136241.97 -995134.21 400000.00 T= 14397.095 K progress 2.0 21 R -1674594.71 -1210754.49 -1063840.22 600000.00 T= 14352.98 K progress 2.1 22 T -1750557.82 -1037368.82 -913189.00 200000.00 T= 14338.275 K progress 2.2 23 T -1622253.75 -986919.18 -835334.56 200000.00 T= 14294.16 K progress 2.3 24 T -1950614.39 -1137576.56 -1013037.83 200000.00 T= 14264.75 K progress 2.4 25 R -1648975.26 -1063904.03 -885071.23 300000.00 T= 14235.34 K progress 2.5 26 T -1905569.56 -1160203.58 -945365.98 200000.00 T= 14220.635 K progress 2.6 27 R -1933628.17 -1160072.03 -973556.13 200000.00 T= 14205.93 K progress 2.7 28 R -2229279.07 -1266189.72 -1063089.35 100000.00 T= 14191.225 K progress 2.8 29 R -2184027.88 -1249781.30 -1034246.58 100000.00 T= 14161.815 K progress 2.9 30 R -2233909.62 -1267900.20 -1066009.42 100000.00 T= 14117.7 K progress 3.0 31 T -2167456.32 -1285134.12 -1082322.20 200000.00 T= 14102.995 K progress 3.1 32 R -2107153.09 -1253087.86 -1054065.23 200000.00 T= 14029.47 K progress 3.2 33 R -2389123.07 -1349414.74 -1139708.32 100000.00 T= 14014.765 K progress 3.3 34 T -2497842.93 -1393076.62 -1204766.31 100000.00 T= 13970.65 K progress 3.4 35 R -2398861.56 -1402740.64 -1196120.91 200000.00 T= 13941.24 K progress 3.5 36 R -2142731.55 -1314203.44 -1128528.11 300000.00 T= 13926.535 K progress 3.6 37 T -2112024.59 -1186625.46 -1025399.13 100000.00 T= 13911.83 K progress 3.7 38 T -2400996.50 -1341027.93 -1159968.58 100000.00 T= 13867.715 K progress 3.8 39 T -2258019.65 -1273157.26 -1084862.39 100000.00 T= 13794.19 K progress 3.9 40 T -2258407.69 -1325445.69 -1132962.00 200000.00 T= 13779.485 K progress 4.0 41 R -2634586.35 -1468893.01 -1265693.35 100000.00 T= 13764.78 K progress 4.1 42 R -2655471.73 -1461193.62 -1294278.11 100000.00 T= 13750.075 K progress 4.2 43 T -2610067.44 -1493862.75 -1316204.70 200000.00 T= 13735.37 K progress 4.3 44 R -2650261.79 -1517116.51 -1333145.28 200000.00 T= 13705.96 K progress 4.4 45 R -2688693.70 -1542417.65 -1346276.05 200000.00 T= 13676.55 K progress 4.5 46 R -2627041.95 -1500068.16 -1326973.79 200000.00 T= 13544.205 K progress 4.6 47 T -2727709.56 -1500652.39 -1327057.17 100000.00 T= 13529.5 K progress 4.7 48 T -2704393.87 -1494834.99 -1309558.87 100000.00 T= 13353.04 K progress 4.8 49 R -2752374.72 -1516124.17 -1336250.55 100000.00 T= 13308.925 K progress 4.9 50 R -2744592.38 -1516605.82 -1327986.56 100000.00 T= 13205.99 K progress 5.0 51 R -2689536.17 -1484095.02 -1305441.15 100000.00 T= 13044.235 K progress 5.1 52 R -2771505.70 -1532564.04 -1338941.66 100000.00 T= 12970.71 K progress 5.2 53 R -2752854.06 -1518815.00 -1334039.05 100000.00 T= 12838.365 K progress 5.3 54 R -2700825.80 -1490404.91 -1310420.90 100000.00 T= 12750.135 K progress 5.4 55 T -2614362.51 -1438394.44 -1275968.06 100000.00 T= 12735.43 K progress 5.5 56 R -2527040.44 -1397700.77 -1229339.66 100000.00 T= 12691.315 K progress 5.6 57 R -2422049.45 -1378899.11 -1243150.35 200000.00 T= 12676.61 K progress 5.7 58 R -2391078.25 -1370639.47 -1220438.78 200000.00 T= 12661.905 K progress 5.8 59 T -2479295.07 -1406190.17 -1273104.90 200000.00 T= 12647.2 K progress 5.9 60 R -2587340.47 -1422721.09 -1264619.38 100000.00 T= 12573.675 K progress 6.0 61 R -2606913.65 -1426798.12 -1280115.54 100000.00 T= 12514.855 K progress 6.1 62 R -2591262.08 -1426642.70 -1264619.38 100000.00 T= 12397.215 K progress 6.2 63 R -2606414.51 -1434746.78 -1271667.73 100000.00 T= 12382.51 K progress 6.3 64 R -2633909.97 -1453152.65 -1280757.32 100000.00 T= 12338.395 K progress 6.4 65 R -2484862.93 -1405907.86 -1278955.07 200000.00 T= 12294.28 K progress 6.5 66 T -2566336.45 -1455262.67 -1311073.78 200000.00 T= 12235.46 K progress 6.6 67 T -2592465.13 -1437100.75 -1255364.37 100000.00 T= 12191.345 K progress 6.7 68 R -2591324.77 -1435959.31 -1255365.46 100000.00 T= 12161.935 K progress 6.8 69 T -2578190.25 -1428551.25 -1249638.99 100000.00 T= 12132.525 K progress 6.9 70 R -2488952.81 -1437773.88 -1251178.93 200000.00 T= 12029.59 K progress 7.0 71 R -2620113.45 -1448678.21 -1271435.24 100000.00 T= 11970.77 K progress 7.1 72 R -2618140.30 -1452109.52 -1266030.77 100000.00 T= 11956.065 K progress 7.2 73 R -2489509.49 -1437773.88 -1251735.61 200000.00 T= 11764.9 K progress 7.3 74 T -2533703.61 -1462678.00 -1271025.61 200000.00 T= 11617.85 K progress 7.4 75 R -2524883.77 -1408844.24 -1216039.53 100000.00 T= 11603.145 K progress 7.5 76 R -2620569.23 -1467104.60 -1253464.64 100000.00 T= 11573.735 K progress 7.6 77 R -2542907.42 -1467461.05 -1275446.38 200000.00 T= 11559.03 K progress 7.7 78 T -2592901.38 -1610285.90 -1382615.48 400000.00 T= 11514.915 K progress 7.8 79 R -2484271.62 -1551211.82 -1333059.80 400000.00 T= 11500.21 K progress 7.9 80 T -2747589.55 -1531801.91 -1315787.64 100000.00 T= 11441.39 K progress 8.0 81 R -2828762.42 -1569950.96 -1358811.46 100000.00 T= 11367.865 K progress 8.1 82 R -2706023.50 -1514005.12 -1292018.38 100000.00 T= 11191.405 K progress 8.2 83 R -2740007.08 -1536950.97 -1303056.11 100000.00 T= 11088.47 K progress 8.3 84 T -2579865.06 -1428069.40 -1251795.66 100000.00 T= 11044.355 K progress 8.4 85 R -2597027.08 -1445517.14 -1251509.94 100000.00 T= 10882.6 K progress 8.5 86 R -2646367.08 -1461893.17 -1284473.91 100000.00 T= 10867.895 K progress 8.6 87 T -2910933.04 -1595564.63 -1415368.41 100000.00 T= 10735.55 K progress 8.7 88 R -2808924.26 -1545623.17 -1363301.09 100000.00 T= 10485.565 K progress 8.8 89 T -2624547.74 -1443910.65 -1280637.10 100000.00 T= 10412.04 K progress 8.9 90 T -2633765.78 -1492437.31 -1341328.47 200000.00 T= 10382.63 K progress 9.0 91 T -2647717.42 -1474894.77 -1272822.65 100000.00 T= 10367.925 K progress 9.1 92 R -2615355.06 -1450438.08 -1264916.99 100000.00 T= 10353.22 K progress 9.2 93 R -2499343.88 -1385266.61 -1214077.27 100000.00 T= 10264.99 K progress 9.3 94 R -2524261.10 -1432794.87 -1291466.23 200000.00 T= 10191.465 K progress 9.4 95 R -2535552.48 -1398974.08 -1236578.40 100000.00 T= 10059.12 K progress 9.5 96 R -2575717.47 -1427265.82 -1248451.65 100000.00 T= 10044.415 K progress 9.6 97 R -2700719.53 -1510314.10 -1290405.43 100000.00 T= 10015.005 K progress 9.7 98 R -2689319.73 -1500239.42 -1289080.31 100000.00 T= 9985.595 K progress 9.8 99 R -2596171.74 -1449372.59 -1246799.15 100000.00 T= 9956.185 K progress 9.9 100 R -2593153.35 -1436544.38 -1256608.97 100000.00 T= 9941.48 K progress 10.0 101 R -2615386.09 -1456514.52 -1258871.57 100000.00 T= 9926.775 K progress 10.1 102 R -2702645.52 -1502669.94 -1299975.58 100000.00 T= 9912.07 K progress 10.2 103 T -2651809.22 -1587954.01 -1363855.21 300000.00 T= 9853.25 K progress 10.3 104 T -2534968.09 -1567678.68 -1367289.41 400000.00 T= 9632.675 K progress 10.4 105 R -2479412.87 -1473651.63 -1305761.24 300000.00 T= 9617.97 K progress 10.5 106 T -2878690.93 -1571275.05 -1407415.88 100000.00 T= 9588.56 K progress 10.6 107 R -2868924.40 -1564207.68 -1404716.72 100000.00 T= 9573.855 K progress 10.7 108 R -2852456.74 -1561330.80 -1391125.95 100000.00 T= 9441.51 K progress 10.8 109 R -2821040.94 -1538864.80 -1382176.13 100000.00 T= 9426.805 K progress 10.9 110 T -2661432.98 -1470756.14 -1290676.83 100000.00 T= 9367.985 K progress 11.0 111 T -2728200.73 -1510967.85 -1317232.88 100000.00 T= 9353.28 K progress 11.1 112 R -2775923.79 -1524381.30 -1351542.49 100000.00 T= 9338.575 K progress 11.2 113 R -2775623.63 -1519048.47 -1356575.16 100000.00 T= 9294.46 K progress 11.3 114 R -2719482.17 -1485566.82 -1333915.35 100000.00 T= 9265.05 K progress 11.4 115 T -2586756.09 -1630992.53 -1455763.57 500000.00 T= 9132.705 K progress 11.5 116 T -2736654.92 -1644986.35 -1491668.57 400000.00 T= 9044.475 K progress 11.6 117 T -2615932.79 -1487928.23 -1328004.56 200000.00 T= 8970.95 K progress 11.7 118 T -2463266.73 -1572381.35 -1390885.39 500000.00 T= 8941.54 K progress 11.8 119 R -2650432.31 -1667241.74 -1483190.57 500000.00 T= 8926.835 K progress 11.9 120 R -2567572.72 -1667559.00 -1500013.72 600000.00 T= 8897.425 K progress 12.0 121 R -2562318.91 -1615449.61 -1446869.30 500000.00 T= 8868.015 K progress 12.1 122 R -2780506.22 -1681880.95 -1498625.27 400000.00 T= 8676.85 K progress 12.2 123 R -2853216.81 -1720842.60 -1532374.21 400000.00 T= 8618.03 K progress 12.3 124 R -2860221.39 -1721572.77 -1538648.61 400000.00 T= 8559.21 K progress 12.4 125 R -2851178.22 -1716368.70 -1534809.52 400000.00 T= 8441.57 K progress 12.5 126 T -2782579.78 -1634476.94 -1448102.84 300000.00 T= 8397.455 K progress 12.6 127 R -2748730.95 -1617328.02 -1431402.94 300000.00 T= 8206.29 K progress 12.7 128 T -2770769.13 -1723981.64 -1546787.49 500000.00 T= 8029.83 K progress 12.8 129 R -2782465.46 -1732922.90 -1549542.56 500000.00 T= 7897.485 K progress 12.9 130 R -2950089.96 -1771494.29 -1578595.67 400000.00 T= 7618.09 K progress 13.0 131 R -2719670.95 -1749413.48 -1570257.47 600000.00 T= 7529.86 K progress 13.1 132 T -2895514.02 -1733739.27 -1561774.75 400000.00 T= 7485.745 K progress 13.2 133 R -2927672.38 -1751268.02 -1576404.36 400000.00 T= 7471.04 K progress 13.3 134 R -2862558.35 -1706667.64 -1555890.71 400000.00 T= 7353.4 K progress 13.4 135 T -2850446.65 -1684169.66 -1466276.99 300000.00 T= 7294.58 K progress 13.5 136 R -2918882.61 -1703004.49 -1515878.12 300000.00 T= 6882.84 K progress 13.6 137 R -2890174.61 -1697388.59 -1492786.02 300000.00 T= 6868.135 K progress 13.7 138 R -2907276.86 -1698999.45 -1508277.41 300000.00 T= 6735.79 K progress 13.8 139 R -2909198.44 -1694783.99 -1514414.45 300000.00 T= 6559.33 K progress 13.9 140 R -2913237.44 -1703008.09 -1510229.34 300000.00 T= 6544.625 K progress 14.0 141 R -2812599.54 -1657124.56 -1455474.98 300000.00 T= 6221.115 K progress 14.1 142 T -2903601.12 -1581144.58 -1422456.53 100000.00 T= 6029.95 K progress 14.2 143 R -2870293.06 -1571625.50 -1398667.57 100000.00 T= 5956.425 K progress 14.3 144 R -2936317.75 -1616249.03 -1420068.73 100000.00 T= 5779.965 K progress 14.4 145 R -2902895.57 -1586489.25 -1416406.32 100000.00 T= 5677.03 K progress 14.5 146 R -2924061.76 -1608782.25 -1415279.51 100000.00 T= 5529.98 K progress 14.6 147 R -2940897.89 -1615589.41 -1425308.48 100000.00 T= 5500.57 K progress 14.7 148 R -2866752.12 -1577074.72 -1389677.40 100000.00 T= 5441.75 K progress 14.8 149 R -2975424.87 -1617524.37 -1457900.50 100000.00 T= 5294.7 K progress 14.9 150 R -2956384.28 -1607965.65 -1448418.63 100000.00 T= 5206.47 K progress 15.0 151 T -2992615.03 -1628829.74 -1463785.29 100000.00 T= 5162.355 K progress 15.1 152 R -2963846.12 -1617764.54 -1446081.58 100000.00 T= 5147.65 K progress 15.2 153 R -2963064.77 -1611549.88 -1451514.90 100000.00 T= 5059.42 K progress 15.3 154 R -2935768.14 -1591433.55 -1444334.59 100000.00 T= 5015.305 K progress 15.4 155 R -2950192.66 -1603129.02 -1447063.63 100000.00 T= 4971.19 K progress 15.5 156 R -2981629.54 -1615293.06 -1466336.48 100000.00 T= 4927.075 K progress 15.6 157 R -2970986.36 -1602360.01 -1468626.35 100000.00 T= 4809.435 K progress 15.7 158 R -2967225.08 -1596582.42 -1470642.66 100000.00 T= 4647.68 K progress 15.8 159 R -2964988.49 -1597228.57 -1467759.91 100000.00 T= 4500.63 K progress 15.9 160 R -2985428.74 -1624998.44 -1460430.31 100000.00 T= 4294.76 K progress 16.0 161 R -2974437.59 -1611848.75 -1462588.85 100000.00 T= 4103.595 K progress 16.1 162 R -2978464.01 -1609827.11 -1468636.90 100000.00 T= 4059.48 K progress 16.2 163 R -2982046.86 -1614775.42 -1467271.44 100000.00 T= 4015.365 K progress 16.3 164 R -2956781.75 -1606939.32 -1449842.43 100000.00 T= 3971.25 K progress 16.4 165 R -2965494.10 -1602456.81 -1463037.28 100000.00 T= 3691.855 K progress 16.5 166 R -2966387.67 -1609483.93 -1456903.74 100000.00 T= 3677.15 K progress 16.6 167 R -2968589.76 -1609345.98 -1459243.78 100000.00 T= 3412.46 K progress 16.7 168 R -3009796.79 -1644885.29 -1464911.50 100000.00 T= 3000.72 K progress 16.8 169 R -3030722.23 -1659500.16 -1471222.07 100000.00 T= 2780.145 K progress 16.9 Save no big msg save short traj msg save best.pdb msg save plot e_step.png