start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_12277/prot-na_12277.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_12277/prot-na_12277.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 - -1349652.63 -1519569.81 -1430082.82 1600000.00 1 R -1329260.08 -1517226.52 -1412033.56 1600000.00 T= 15000.0 K progress 0.1 2 T -1467614.87 -1437973.06 -1429641.81 1400000.00 T= 14955.885 K progress 0.2 3 R -1494091.33 -1449398.89 -1444692.44 1400000.00 T= 14941.18 K progress 0.3 4 T -1573172.93 -1724608.70 -1648564.23 1800000.00 T= 14926.475 K progress 0.4 5 R -1712311.79 -1724876.97 -1687434.82 1700000.00 T= 14897.065 K progress 0.5 6 T -1949583.36 -1653282.11 -1596301.25 1300000.00 T= 14867.655 K progress 0.6 7 R -2137591.80 -1722370.28 -1615221.52 1200000.00 T= 14838.245 K progress 0.7 8 R -2092092.21 -1674375.74 -1617716.47 1200000.00 T= 14632.375 K progress 0.8 9 T -2180133.81 -1644650.49 -1535483.32 1000000.00 T= 14573.555 K progress 0.9 10 R -2100363.00 -1688604.85 -1511758.16 1100000.00 T= 14544.145 K progress 1.0 11 R -2131076.21 -1605342.64 -1525733.58 1000000.00 T= 14514.735 K progress 1.1 12 R -2179168.67 -1632140.78 -1547027.89 1000000.00 T= 14441.21 K progress 1.2 13 R -2163772.52 -1627989.27 -1535783.24 1000000.00 T= 14426.505 K progress 1.3 14 R -2179903.55 -1631890.48 -1548013.07 1000000.00 T= 14338.275 K progress 1.4 15 R -2172208.07 -1629135.47 -1543072.60 1000000.00 T= 14235.34 K progress 1.5 16 R -2134560.11 -1607091.41 -1527468.70 1000000.00 T= 14161.815 K progress 1.6 17 R -2140952.64 -1607187.83 -1533764.81 1000000.00 T= 14147.11 K progress 1.7 18 R -2138086.96 -1608561.48 -1529525.48 1000000.00 T= 14132.405 K progress 1.8 19 R -2152661.43 -1617253.62 -1535407.82 1000000.00 T= 14073.585 K progress 1.9 20 R -2034582.44 -1652939.61 -1481642.83 1100000.00 T= 14029.47 K progress 2.0 21 T -2147466.69 -1618511.63 -1528955.06 1000000.00 T= 13911.83 K progress 2.1 22 R -2180560.06 -1635027.99 -1545532.08 1000000.00 T= 13764.78 K progress 2.2 23 T -2055205.33 -1597960.69 -1557244.64 1100000.00 T= 13500.09 K progress 2.3 24 R -2036746.48 -1585986.73 -1550759.75 1100000.00 T= 13485.385 K progress 2.4 25 R -2439399.88 -1676670.28 -1562729.60 800000.00 T= 13470.68 K progress 2.5 26 R -2312743.27 -1640146.92 -1572596.35 900000.00 T= 13308.925 K progress 2.6 27 R -2330784.78 -1598776.45 -1532008.32 800000.00 T= 13235.4 K progress 2.7 28 R -2236142.75 -1617483.38 -1518659.37 900000.00 T= 13147.17 K progress 2.8 29 R -2440323.93 -1586076.34 -1554247.59 700000.00 T= 13132.465 K progress 2.9 30 R -2436615.23 -1582991.78 -1553623.45 700000.00 T= 13073.645 K progress 3.0 31 T -2391411.89 -1619378.24 -1572033.66 800000.00 T= 12970.71 K progress 3.1 32 R -2381838.15 -1614847.88 -1566990.28 800000.00 T= 12661.905 K progress 3.2 33 R -2579249.79 -1653233.02 -1626016.77 700000.00 T= 12573.675 K progress 3.3 34 R -2586351.07 -1658224.48 -1628126.59 700000.00 T= 12411.92 K progress 3.4 35 T -2688600.48 -1630864.12 -1557736.36 500000.00 T= 12000.18 K progress 3.5 36 R -2686897.30 -1629114.04 -1557783.27 500000.00 T= 11706.08 K progress 3.6 37 R -2689888.80 -1632152.43 -1557736.36 500000.00 T= 11529.62 K progress 3.7 38 R -2696589.21 -1630898.48 -1565690.74 500000.00 T= 10941.42 K progress 3.8 39 R -2646504.01 -1601209.23 -1545294.78 500000.00 T= 10853.19 K progress 3.9 40 R -2686897.30 -1629114.04 -1557783.27 500000.00 T= 10823.78 K progress 4.0 41 R -2690270.83 -1623707.19 -1566563.64 500000.00 T= 10559.09 K progress 4.1 42 R -2683772.18 -1619462.73 -1564309.45 500000.00 T= 10544.385 K progress 4.2 43 R -2687657.30 -1629874.04 -1557783.27 500000.00 T= 10470.86 K progress 4.3 44 R -2545283.67 -1603529.47 -1541754.20 600000.00 T= 10441.45 K progress 4.4 45 R -2682098.94 -1628832.48 -1553266.46 500000.00 T= 10220.875 K progress 4.5 46 R -2676257.18 -1622712.34 -1553544.84 500000.00 T= 10073.825 K progress 4.6 47 R -2686588.83 -1624803.10 -1561785.72 500000.00 T= 9647.38 K progress 4.7 48 R -2686588.83 -1624803.10 -1561785.72 500000.00 T= 9559.15 K progress 4.8 49 R -2691399.66 -1626992.89 -1564406.78 500000.00 T= 9073.885 K progress 4.9 50 R -2691399.66 -1626992.89 -1564406.78 500000.00 T= 9044.475 K progress 5.0 51 R -2667684.70 -1621048.50 -1546636.20 500000.00 T= 8985.655 K progress 5.1 52 R -2671126.03 -1621103.97 -1550022.06 500000.00 T= 8970.95 K progress 5.2 53 R -2669843.51 -1616068.26 -1553775.25 500000.00 T= 8779.785 K progress 5.3 54 R -2689224.00 -1627065.23 -1562158.76 500000.00 T= 8412.16 K progress 5.4 55 R -2678000.50 -1620648.01 -1557352.49 500000.00 T= 7529.86 K progress 5.5 56 R -2676925.35 -1619135.83 -1557789.52 500000.00 T= 7382.81 K progress 5.6 57 R -2652359.70 -1608592.35 -1543767.36 500000.00 T= 5662.325 K progress 5.7 58 R -2665121.93 -1617074.12 -1548047.81 500000.00 T= 5368.225 K progress 5.8 59 R -2678000.50 -1620648.01 -1557352.49 500000.00 T= 5132.945 K progress 5.9 60 R -2666622.99 -1617726.88 -1548896.11 500000.00 T= 5015.305 K progress 6.0 61 R -2665121.93 -1617074.12 -1548047.81 500000.00 T= 4632.975 K progress 6.1 62 R -2668767.16 -1618887.84 -1549879.32 500000.00 T= 4588.86 K progress 6.2 63 R -2669587.02 -1619707.70 -1549879.32 500000.00 T= 4412.4 K progress 6.3 64 R -2668253.30 -1613873.15 -1554380.14 500000.00 T= 4250.645 K progress 6.4 65 R -2703614.13 -1639520.35 -1564093.79 500000.00 T= 4000.66 K progress 6.5 66 R -2687800.23 -1629874.04 -1557926.19 500000.00 T= 3309.525 K progress 6.6 67 R -2687908.06 -1629765.90 -1558142.16 500000.00 T= 3280.115 K progress 6.7 68 R -2653608.49 -1606877.97 -1546730.52 500000.00 T= 3133.065 K progress 6.8 69 R -2654814.79 -1607762.03 -1547052.76 500000.00 T= 3088.95 K progress 6.9 70 R -2661119.68 -1611309.41 -1549810.27 500000.00 T= 2883.08 K progress 7.0 71 R -2666769.61 -1611309.41 -1555460.19 500000.00 T= 2824.26 K progress 7.1 72 R -2659306.08 -1608762.79 -1550543.29 500000.00 T= 2221.355 K progress 7.2 73 R -2661824.77 -1611339.58 -1550485.19 500000.00 T= 2147.83 K progress 7.3 74 R -2652631.27 -1607721.35 -1544909.92 500000.00 T= 1765.5 K progress 7.4 75 R -2652363.63 -1611868.90 -1540494.73 500000.00 T= 1633.155 K progress 7.5 76 R -2671183.46 -1616465.43 -1554718.03 500000.00 T= 1544.925 K progress 7.6 77 R -2658167.77 -1612692.74 -1545475.04 500000.00 T= 1471.4 K progress 7.7 78 R -2672376.18 -1616836.33 -1555539.86 500000.00 T= 1192.005 K progress 7.8 79 R -2658167.77 -1612692.74 -1545475.04 500000.00 T= 765.56 K progress 7.9 80 R -2660050.29 -1609539.29 -1550511.00 500000.00 T= 750.855 K progress 8.0 81 R -2673447.52 -1622059.59 -1551387.93 500000.00 T= 647.92 K progress 8.1 Save no big msg save short traj msg save best.pdb msg save plot e_step.png