start - parameters: File name /home/rpdock/web/media/jobs/73b5fae0-b79c-4fe0-a5ce-93c8cb9bd5c3//ref_struc/prot-na_505/prot-na_505.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_505/prot-na_505.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 - -2069594.66 -2102792.69 -1966801.97 2000000.00 1 R -2134238.82 -2005634.27 -1928604.56 1800000.00 T= 14985.295 K progress 0.1 2 R -1998139.57 -2001943.76 -1896195.81 1900000.00 T= 14955.885 K progress 0.2 3 R -1864019.17 -2032574.18 -1931444.99 2100000.00 T= 14882.36 K progress 0.3 4 R -1524923.54 -2015923.30 -1909000.24 2400000.00 T= 14823.54 K progress 0.4 5 R -1548925.29 -2031882.22 -1917043.06 2400000.00 T= 14808.835 K progress 0.5 6 R -1536550.67 -2025213.57 -1911337.10 2400000.00 T= 14794.13 K progress 0.6 7 R -1873263.45 -1863017.51 -1810245.94 1800000.00 T= 14750.015 K progress 0.7 8 T -1930126.17 -2043431.68 -1986694.49 2100000.00 T= 14735.31 K progress 0.8 9 R -1809051.82 -1981103.83 -1827947.99 2000000.00 T= 14720.605 K progress 0.9 10 R -1679064.49 -2082456.09 -1896608.40 2300000.00 T= 14705.9 K progress 1.0 11 R -1841266.57 -2114151.46 -1927115.11 2200000.00 T= 14661.785 K progress 1.1 12 T -2535655.45 -2316504.07 -2119151.38 1900000.00 T= 14647.08 K progress 1.2 13 R -2312222.35 -2237920.00 -2074302.35 2000000.00 T= 14529.44 K progress 1.3 14 T -2169780.91 -2153513.09 -2016267.82 2000000.00 T= 14470.62 K progress 1.4 15 R -2104067.72 -1965604.39 -1838463.33 1700000.00 T= 14058.88 K progress 1.5 16 R -2031788.43 -2131344.49 -2000443.94 2100000.00 T= 13970.65 K progress 1.6 17 R -2030892.68 -2139025.59 -1991867.09 2100000.00 T= 13941.24 K progress 1.7 18 R -1838797.13 -2102545.37 -1936251.76 2200000.00 T= 13911.83 K progress 1.8 19 T -1892224.26 -2238077.63 -2054146.63 2400000.00 T= 13897.125 K progress 1.9 20 R -2147496.22 -2191656.55 -2055839.67 2100000.00 T= 13867.715 K progress 2.0 21 T -2043150.64 -2024079.96 -1919070.68 1900000.00 T= 13808.895 K progress 2.1 22 T -2172518.60 -2243502.07 -2129016.53 2200000.00 T= 13647.14 K progress 2.2 23 T -1976474.45 -1955280.68 -1821193.77 1800000.00 T= 13603.025 K progress 2.3 24 R -2006544.12 -1961141.08 -1845403.04 1800000.00 T= 13588.32 K progress 2.4 25 R -2035822.25 -1973248.42 -1862573.83 1800000.00 T= 13558.91 K progress 2.5 26 R -2173187.43 -2049529.75 -1923657.68 1800000.00 T= 13544.205 K progress 2.6 27 T -2223963.40 -2016880.83 -1907082.58 1700000.00 T= 13500.09 K progress 2.7 28 R -2223963.40 -2016880.83 -1907082.58 1700000.00 T= 13426.565 K progress 2.8 29 T -2220731.83 -2073002.29 -1947729.54 1800000.00 T= 13367.745 K progress 2.9 30 T -2232200.67 -2084990.49 -1947210.18 1800000.00 T= 13353.04 K progress 3.0 31 R -2515710.27 -2136268.82 -1979441.45 1600000.00 T= 13308.925 K progress 3.1 32 R -2136824.86 -2165700.26 -1971124.60 2000000.00 T= 13235.4 K progress 3.2 33 R -2314801.60 -2077500.37 -1937301.22 1700000.00 T= 13191.285 K progress 3.3 34 T -2299485.91 -1955192.10 -1844293.81 1500000.00 T= 13161.875 K progress 3.4 35 R -2040927.17 -1983125.29 -1857801.87 1800000.00 T= 13147.17 K progress 3.5 36 T -2152705.16 -2039556.76 -1913148.40 1800000.00 T= 13103.055 K progress 3.6 37 R -1986923.63 -2006242.57 -1880681.06 1900000.00 T= 13088.35 K progress 3.7 38 R -2101124.37 -2018813.14 -1882311.23 1800000.00 T= 13073.645 K progress 3.8 39 T -2223872.32 -1887076.08 -1836796.24 1500000.00 T= 13058.94 K progress 3.9 40 R -2188884.36 -1801033.34 -1687851.02 1300000.00 T= 13029.53 K progress 4.0 41 T -2168461.51 -1789322.52 -1679138.99 1300000.00 T= 13000.12 K progress 4.1 42 R -2195071.11 -1845853.10 -1749218.00 1400000.00 T= 12985.415 K progress 4.2 43 T -2236176.30 -2002864.62 -1833311.68 1600000.00 T= 12970.71 K progress 4.3 44 R -2251585.83 -2007781.09 -1843804.74 1600000.00 T= 12897.185 K progress 4.4 45 R -2275743.09 -2020367.35 -1855375.74 1600000.00 T= 12882.48 K progress 4.5 46 R -2483280.97 -1921501.88 -1761779.09 1200000.00 T= 12838.365 K progress 4.6 47 R -2459053.56 -1906663.65 -1752389.91 1200000.00 T= 12764.84 K progress 4.7 48 T -2780158.28 -1784704.00 -1695454.28 700000.00 T= 12632.495 K progress 4.8 49 R -2821680.15 -1796372.26 -1725307.89 700000.00 T= 12617.79 K progress 4.9 50 R -3092580.01 -1853103.03 -1739476.98 500000.00 T= 12603.085 K progress 5.0 51 R -3108592.72 -1862734.10 -1745858.62 500000.00 T= 12441.33 K progress 5.1 52 R -3117269.77 -1810460.98 -1706808.80 400000.00 T= 12411.92 K progress 5.2 53 R -3093246.34 -1798417.08 -1694829.26 400000.00 T= 12397.215 K progress 5.3 54 T -3024797.79 -1761281.37 -1663516.42 400000.00 T= 12382.51 K progress 5.4 55 T -2952154.51 -1769242.35 -1682912.16 500000.00 T= 12323.69 K progress 5.5 56 T -2877680.20 -1690202.54 -1587477.66 400000.00 T= 12308.985 K progress 5.6 57 T -3204166.99 -1761913.90 -1642253.10 200000.00 T= 12294.28 K progress 5.7 58 R -3199088.06 -1752775.17 -1646312.88 200000.00 T= 12264.87 K progress 5.8 59 R -3035632.74 -1710147.20 -1625485.55 300000.00 T= 12235.46 K progress 5.9 60 R -3034833.36 -1709476.02 -1625357.34 300000.00 T= 12220.755 K progress 6.0 61 R -3031390.54 -1708574.22 -1622816.32 300000.00 T= 12206.05 K progress 6.1 62 T -3261020.36 -1847271.78 -1713748.58 300000.00 T= 12191.345 K progress 6.2 63 R -3257431.65 -1837884.19 -1719547.46 300000.00 T= 12161.935 K progress 6.3 64 R -3236449.90 -1827479.30 -1708970.59 300000.00 T= 12147.23 K progress 6.4 65 R -3070222.03 -1791237.36 -1678984.68 400000.00 T= 11956.065 K progress 6.5 66 R -3041308.07 -1775898.81 -1665409.26 400000.00 T= 11926.655 K progress 6.6 67 T -3052163.08 -1837402.16 -1714760.93 500000.00 T= 11911.95 K progress 6.7 68 R -3057249.01 -1852416.07 -1704832.95 500000.00 T= 11897.245 K progress 6.8 69 T -3245189.31 -1836619.37 -1708569.94 300000.00 T= 11882.54 K progress 6.9 70 T -3348343.07 -1888741.00 -1759602.08 300000.00 T= 11867.835 K progress 7.0 71 R -3225338.72 -1882872.25 -1742466.47 400000.00 T= 11823.72 K progress 7.1 72 R -3525549.92 -1921580.52 -1803969.39 200000.00 T= 11779.605 K progress 7.2 73 R -3351389.60 -1927651.23 -1823738.36 400000.00 T= 11706.08 K progress 7.3 74 R -3362763.90 -1933620.04 -1829143.86 400000.00 T= 11691.375 K progress 7.4 75 R -3384592.85 -1945414.81 -1839178.05 400000.00 T= 11647.26 K progress 7.5 76 R -3350666.94 -1923579.68 -1827087.26 400000.00 T= 11632.555 K progress 7.6 77 R -3317500.75 -1912136.89 -1805363.85 400000.00 T= 11382.57 K progress 7.7 78 R -3320546.31 -1911038.50 -1809507.80 400000.00 T= 11294.34 K progress 7.8 79 R -3053507.49 -1827524.86 -1725982.63 500000.00 T= 11220.815 K progress 7.9 80 R -2929196.07 -1771593.88 -1657602.19 500000.00 T= 11206.11 K progress 8.0 81 T -3176683.98 -1887117.99 -1789565.99 500000.00 T= 11191.405 K progress 8.1 82 R -3183141.99 -1893946.31 -1789195.67 500000.00 T= 10970.83 K progress 8.2 83 R -3211515.60 -1902617.96 -1808897.65 500000.00 T= 10941.42 K progress 8.3 84 T -3208038.54 -1899844.56 -1808193.98 500000.00 T= 10897.305 K progress 8.4 85 R -3128542.58 -1902862.86 -1825679.72 600000.00 T= 10882.6 K progress 8.5 86 T -3025933.13 -1796594.62 -1729338.51 500000.00 T= 10823.78 K progress 8.6 87 T -3036724.07 -1854590.42 -1782133.65 600000.00 T= 10794.37 K progress 8.7 88 R -2994686.44 -1889093.42 -1805593.02 700000.00 T= 10750.255 K progress 8.8 89 R -3056007.74 -1862721.26 -1793286.48 600000.00 T= 10632.615 K progress 8.9 90 T -3036272.86 -1873875.23 -1762397.63 600000.00 T= 10529.68 K progress 9.0 91 T -3167618.22 -1902943.65 -1864674.58 600000.00 T= 10514.975 K progress 9.1 92 R -3203817.06 -1924591.39 -1879225.67 600000.00 T= 10412.04 K progress 9.2 93 R -3267016.28 -1973291.47 -1893724.81 600000.00 T= 10397.335 K progress 9.3 94 R -3275931.40 -1975961.67 -1899969.72 600000.00 T= 10323.81 K progress 9.4 95 R -3201875.83 -1922650.16 -1879225.67 600000.00 T= 10235.58 K progress 9.5 96 R -3227380.08 -1935365.86 -1892014.22 600000.00 T= 10220.875 K progress 9.6 97 R -3228390.79 -1938586.98 -1889803.81 600000.00 T= 10191.465 K progress 9.7 98 R -3227762.02 -1939388.38 -1888373.64 600000.00 T= 10176.76 K progress 9.8 99 R -3391938.20 -2040565.49 -1951372.71 600000.00 T= 10162.055 K progress 9.9 100 T -3291055.24 -1997712.29 -1893342.95 600000.00 T= 9867.955 K progress 10.0 101 T -3401077.69 -2045834.80 -1955242.89 600000.00 T= 9750.315 K progress 10.1 102 R -3408841.32 -2081962.98 -1926878.34 600000.00 T= 9559.15 K progress 10.2 103 R -3394613.65 -2052166.26 -1942447.39 600000.00 T= 9515.035 K progress 10.3 104 R -3392652.77 -2044387.23 -1948265.54 600000.00 T= 9485.625 K progress 10.4 105 R -3368360.13 -2114492.14 -1953867.99 700000.00 T= 9470.92 K progress 10.5 106 R -3334754.95 -2012248.76 -1922506.19 600000.00 T= 9456.215 K progress 10.6 107 R -3243195.70 -2054484.05 -1888711.65 700000.00 T= 9441.51 K progress 10.7 108 R -3358105.50 -2028324.00 -1929781.50 600000.00 T= 9279.755 K progress 10.8 109 R -3380685.94 -2052136.04 -1928549.90 600000.00 T= 8941.54 K progress 10.9 110 R -3207238.63 -2033810.14 -1873428.50 700000.00 T= 8823.9 K progress 11.0 111 R -3103144.43 -2036955.13 -1866189.29 800000.00 T= 8765.08 K progress 11.1 112 R -3101434.65 -2122169.88 -1979264.77 1000000.00 T= 8647.44 K progress 11.2 113 R -3176093.41 -2021456.83 -1854636.58 700000.00 T= 8618.03 K progress 11.3 114 T -3188091.28 -2020262.92 -1867828.36 700000.00 T= 8323.93 K progress 11.4 115 R -3213940.70 -2042350.58 -1871590.12 700000.00 T= 8162.175 K progress 11.5 116 R -3202297.16 -2024636.43 -1877660.73 700000.00 T= 8088.65 K progress 11.6 117 R -3210994.94 -2031847.12 -1879147.82 700000.00 T= 7559.27 K progress 11.7 118 R -3205854.55 -2030884.03 -1874970.52 700000.00 T= 7191.645 K progress 11.8 119 R -3179876.58 -2007985.12 -1871891.47 700000.00 T= 6794.61 K progress 11.9 120 R -3179876.58 -2007985.12 -1871891.47 700000.00 T= 6662.265 K progress 12.0 121 R -3196443.49 -2022924.82 -1873518.67 700000.00 T= 6647.56 K progress 12.1 122 R -3198919.52 -2019401.97 -1879517.54 700000.00 T= 6382.87 K progress 12.2 123 R -3205425.51 -2034340.30 -1871085.21 700000.00 T= 6368.165 K progress 12.3 124 R -3187251.04 -2022320.56 -1864930.48 700000.00 T= 6309.345 K progress 12.4 125 R -3191095.49 -2015481.17 -1875614.32 700000.00 T= 6235.82 K progress 12.5 126 R -3206564.24 -2036462.13 -1870102.11 700000.00 T= 6118.18 K progress 12.6 127 R -3194095.13 -2031772.86 -1862322.27 700000.00 T= 5735.85 K progress 12.7 128 R -3206567.91 -2033998.50 -1872569.41 700000.00 T= 5382.93 K progress 12.8 129 R -3210798.91 -2035845.44 -1874953.47 700000.00 T= 5191.765 K progress 12.9 130 R -3199153.27 -2030814.76 -1868338.51 700000.00 T= 4485.925 K progress 13.0 131 R -3205861.83 -2033292.42 -1872569.41 700000.00 T= 4382.99 K progress 13.1 132 R -3205293.36 -2029087.70 -1876205.66 700000.00 T= 3765.38 K progress 13.2 133 R -3203769.80 -2027628.23 -1876141.57 700000.00 T= 3662.445 K progress 13.3 134 R -3210033.19 -2028829.63 -1881203.55 700000.00 T= 3412.46 K progress 13.4 135 R -3200370.97 -2029492.64 -1870878.33 700000.00 T= 3368.345 K progress 13.5 136 R -3196746.51 -2026067.72 -1870678.79 700000.00 T= 2824.26 K progress 13.6 137 T -3220864.46 -2032749.24 -1888115.22 700000.00 T= 2662.505 K progress 13.7 138 R -3226957.66 -2038730.50 -1888227.16 700000.00 T= 2559.57 K progress 13.8 139 R -3221289.11 -2039017.15 -1882271.96 700000.00 T= 2368.405 K progress 13.9 140 R -3245759.78 -2055405.39 -1890354.39 700000.00 T= 2118.42 K progress 14.0 141 R -3249685.02 -2055278.33 -1894406.68 700000.00 T= 1883.14 K progress 14.1 142 R -3250276.96 -2053522.53 -1896754.42 700000.00 T= 927.315 K progress 14.2 Save no big msg save short traj msg save best.pdb msg save plot e_step.png