start - parameters: File name /home/rpdock/web/media/jobs/3d411e53-5cb9-4307-9924-83be5dc86afe//ref_struc/prot-na_4/prot-na_4.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/3d411e53-5cb9-4307-9924-83be5dc86afe//ref_struc/prot-na_4/prot-na_4.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Missed atom CG in the LEU 1011 Missed atom CD1 in the LEU 1011 Missed atom CD2 in the LEU 1011 Missed atom CG in the HIS 1012 Missed atom ND1 in the HIS 1012 Missed atom CD2 in the HIS 1012 Missed atom CE1 in the HIS 1012 Missed atom NE2 in the HIS 1012 Missed atom CG in the GLU 1013 Missed atom CD in the GLU 1013 Missed atom OE1 in the GLU 1013 Missed atom OE2 in the GLU 1013 Missed atom CG1 in the VAL 1014 Missed atom CG2 in the VAL 1014 Missed atom CG in the LEU 1015 Missed atom CD1 in the LEU 1015 Missed atom CD2 in the LEU 1015 Missed atom CG in the HIS 1016 Missed atom ND1 in the HIS 1016 Missed atom CD2 in the HIS 1016 Missed atom CE1 in the HIS 1016 Missed atom NE2 in the HIS 1016 Missed atom CG in the HIS 1017 Missed atom ND1 in the HIS 1017 Missed atom CD2 in the HIS 1017 Missed atom CE1 in the HIS 1017 Missed atom NE2 in the HIS 1017 Missed atom OG1 in the THR 1018 Missed atom CG2 in the THR 1018 Missed atom OG1 in the THR 1020 Missed atom CG2 in the THR 1020 Missed atom CG in the ASN 1021 Missed atom OD1 in the ASN 1021 Missed atom ND2 in the ASN 1021 Missed atom CG1 in the VAL 1022 Missed atom CG2 in the VAL 1022 Missed atom CG in the ASP 1023 Missed atom OD1 in the ASP 1023 Missed atom OD2 in the ASP 1023 Missed atom CG in the LYS 1025 Missed atom CD in the LYS 1025 Missed atom CE in the LYS 1025 Missed atom NZ in the LYS 1025 Missed atom CG in the ARG 1028 Missed atom CD in the ARG 1028 Missed atom NE in the ARG 1028 Missed atom CZ in the ARG 1028 Missed atom NH1 in the ARG 1028 Missed atom NH2 in the ARG 1028 Missed atom OG1 in the THR 1029 Missed atom CG2 in the THR 1029 Missed atom CG in the MET 1031 Missed atom SD in the MET 1031 Missed atom CE in the MET 1031 Missed atom CG in the GLN 1033 Missed atom CD in the GLN 1033 Missed atom OE1 in the GLN 1033 Missed atom NE2 in the GLN 1033 Missed atom CG in the ARG 1038 Missed atom CD in the ARG 1038 Missed atom NE in the ARG 1038 Missed atom CZ in the ARG 1038 Missed atom NH1 in the ARG 1038 Missed atom NH2 in the ARG 1038 Missed atom CG in the ARG 1093 Missed atom CD in the ARG 1093 Missed atom NE in the ARG 1093 Missed atom CZ in the ARG 1093 Missed atom NH1 in the ARG 1093 Missed atom NH2 in the ARG 1093 Missed atom CG in the GLU 1097 Missed atom CD in the GLU 1097 Missed atom OE1 in the GLU 1097 Missed atom OE2 in the GLU 1097 Missed atom CG in the LEU 1148 Missed atom CD1 in the LEU 1148 Missed atom CD2 in the LEU 1148 Missed atom OG1 in the THR 1168 Missed atom CG2 in the THR 1168 Missed atom CG in the GLU 1217 Missed atom CD in the GLU 1217 Missed atom OE1 in the GLU 1217 Missed atom OE2 in the GLU 1217 Missed atom CG in the ASP 1218 Missed atom OD1 in the ASP 1218 Missed atom OD2 in the ASP 1218 Missed atom CG1 in the VAL 1231 Missed atom CG2 in the VAL 1231 Missed atom CG in the LYS 1234 Missed atom CD in the LYS 1234 Missed atom CE in the LYS 1234 Missed atom NZ in the LYS 1234 Missed atom CG in the GLU 1239 Missed atom CD in the GLU 1239 Missed atom OE1 in the GLU 1239 Missed atom OE2 in the GLU 1239 Missed atom CG in the GLU 1241 Missed atom CD in the GLU 1241 Missed atom OE1 in the GLU 1241 Missed atom OE2 in the GLU 1241 Missed atom CG in the PHE 1244 Missed atom CD1 in the PHE 1244 Missed atom CD2 in the PHE 1244 Missed atom CE1 in the PHE 1244 Missed atom CE2 in the PHE 1244 Missed atom CZ in the PHE 1244 Missed atom CG in the ASN 1246 Missed atom OD1 in the ASN 1246 Missed atom ND2 in the ASN 1246 Missed atom CG in the GLN 1268 Missed atom CD in the GLN 1268 Missed atom OE1 in the GLN 1268 Missed atom NE2 in the GLN 1268 Missed atom CG in the LYS 1279 Missed atom CD in the LYS 1279 Missed atom CE in the LYS 1279 Missed atom NZ in the LYS 1279 Missed atom CG in the GLN 1280 Missed atom CD in the GLN 1280 Missed atom OE1 in the GLN 1280 Missed atom NE2 in the GLN 1280 Missed atom CG in the LYS 1281 Missed atom CD in the LYS 1281 Missed atom CE in the LYS 1281 Missed atom NZ in the LYS 1281 Missed atom OG1 in the THR 1282 Missed atom CG2 in the THR 1282 Missed atom CG in the LYS 1289 Missed atom CD in the LYS 1289 Missed atom CE in the LYS 1289 Missed atom NZ in the LYS 1289 Missed atom CG in the LYS 1336 Missed atom CD in the LYS 1336 Missed atom CE in the LYS 1336 Missed atom NZ in the LYS 1336 Missed atom CG in the ARG 1337 Missed atom CD in the ARG 1337 Missed atom NE in the ARG 1337 Missed atom CZ in the ARG 1337 Missed atom NH1 in the ARG 1337 Missed atom NH2 in the ARG 1337 Missed atom CG in the ARG 1338 Missed atom CD in the ARG 1338 Missed atom NE in the ARG 1338 Missed atom CZ in the ARG 1338 Missed atom NH1 in the ARG 1338 Missed atom NH2 in the ARG 1338 Missed atom CG in the ARG 1340 Missed atom CD in the ARG 1340 Missed atom NE in the ARG 1340 Missed atom CZ in the ARG 1340 Missed atom NH1 in the ARG 1340 Missed atom NH2 in the ARG 1340 Missed atom CG in the GLU 1344 Missed atom CD in the GLU 1344 Missed atom OE1 in the GLU 1344 Missed atom OE2 in the GLU 1344 Missed atom CG in the LEU 1365 Missed atom CD1 in the LEU 1365 Missed atom CD2 in the LEU 1365 Missed atom CG in the LYS 1457 Missed atom CD in the LYS 1457 Missed atom CE in the LYS 1457 Missed atom NZ in the LYS 1457 Missed atom CG in the LYS 1469 Missed atom CD in the LYS 1469 Missed atom CE in the LYS 1469 Missed atom NZ in the LYS 1469 Missed atom CG in the GLU 1470 Missed atom CD in the GLU 1470 Missed atom OE1 in the GLU 1470 Missed atom OE2 in the GLU 1470 Missed atom CG in the ARG 1471 Missed atom CD in the ARG 1471 Missed atom NE in the ARG 1471 Missed atom CZ in the ARG 1471 Missed atom NH1 in the ARG 1471 Missed atom NH2 in the ARG 1471 Missed atom CG in the LYS 1475 Missed atom CD in the LYS 1475 Missed atom CE in the LYS 1475 Missed atom NZ in the LYS 1475 Missed atom CG in the LEU 1478 Missed atom CD1 in the LEU 1478 Missed atom CD2 in the LEU 1478 Missed atom CG in the LYS 1489 Missed atom CD in the LYS 1489 Missed atom CE in the LYS 1489 Missed atom NZ in the LYS 1489 Missed atom CG in the ARG 1491 Missed atom CD in the ARG 1491 Missed atom NE in the ARG 1491 Missed atom CZ in the ARG 1491 Missed atom NH1 in the ARG 1491 Missed atom NH2 in the ARG 1491 Missed atom OG1 in the THR 1492 Missed atom CG2 in the THR 1492 Missed atom CG in the LYS 1493 Missed atom CD in the LYS 1493 Missed atom CE in the LYS 1493 Missed atom NZ in the LYS 1493 Missed atom CG in the LEU 1011 Missed atom CD1 in the LEU 1011 Missed atom CD2 in the LEU 1011 Missed atom CG in the HIS 1012 Missed atom ND1 in the HIS 1012 Missed atom CD2 in the HIS 1012 Missed atom CE1 in the HIS 1012 Missed atom NE2 in the HIS 1012 Missed atom CG in the GLU 1013 Missed atom CD in the GLU 1013 Missed atom OE1 in the GLU 1013 Missed atom OE2 in the GLU 1013 Missed atom CG1 in the VAL 1014 Missed atom CG2 in the VAL 1014 Missed atom CG in the LEU 1015 Missed atom CD1 in the LEU 1015 Missed atom CD2 in the LEU 1015 Missed atom CG in the HIS 1016 Missed atom ND1 in the HIS 1016 Missed atom CD2 in the HIS 1016 Missed atom CE1 in the HIS 1016 Missed atom NE2 in the HIS 1016 Missed atom CG in the HIS 1017 Missed atom ND1 in the HIS 1017 Missed atom CD2 in the HIS 1017 Missed atom CE1 in the HIS 1017 Missed atom NE2 in the HIS 1017 Missed atom OG1 in the THR 1018 Missed atom CG2 in the THR 1018 Missed atom OG1 in the THR 1020 Missed atom CG2 in the THR 1020 Missed atom CG in the ASN 1021 Missed atom OD1 in the ASN 1021 Missed atom ND2 in the ASN 1021 Missed atom CG1 in the VAL 1022 Missed atom CG2 in the VAL 1022 Missed atom CG in the ASP 1023 Missed atom OD1 in the ASP 1023 Missed atom OD2 in the ASP 1023 Missed atom CG in the LYS 1025 Missed atom CD in the LYS 1025 Missed atom CE in the LYS 1025 Missed atom NZ in the LYS 1025 Missed atom CG in the ARG 1028 Missed atom CD in the ARG 1028 Missed atom NE in the ARG 1028 Missed atom CZ in the ARG 1028 Missed atom NH1 in the ARG 1028 Missed atom NH2 in the ARG 1028 Missed atom OG1 in the THR 1029 Missed atom CG2 in the THR 1029 Missed atom CG in the MET 1031 Missed atom SD in the MET 1031 Missed atom CE in the MET 1031 Missed atom CG in the GLN 1033 Missed atom CD in the GLN 1033 Missed atom OE1 in the GLN 1033 Missed atom NE2 in the GLN 1033 Missed atom CG in the ARG 1038 Missed atom CD in the ARG 1038 Missed atom NE in the ARG 1038 Missed atom CZ in the ARG 1038 Missed atom NH1 in the ARG 1038 Missed atom NH2 in the ARG 1038 Missed atom CG in the ARG 1093 Missed atom CD in the ARG 1093 Missed atom NE in the ARG 1093 Missed atom CZ in the ARG 1093 Missed atom NH1 in the ARG 1093 Missed atom NH2 in the ARG 1093 Missed atom CG in the GLU 1097 Missed atom CD in the GLU 1097 Missed atom OE1 in the GLU 1097 Missed atom OE2 in the GLU 1097 Missed atom OG1 in the THR 1168 Missed atom CG2 in the THR 1168 Missed atom CG in the GLU 1217 Missed atom CD in the GLU 1217 Missed atom OE1 in the GLU 1217 Missed atom OE2 in the GLU 1217 Missed atom CG in the ASP 1218 Missed atom OD1 in the ASP 1218 Missed atom OD2 in the ASP 1218 Missed atom CG1 in the VAL 1231 Missed atom CG2 in the VAL 1231 Missed atom CG in the LYS 1234 Missed atom CD in the LYS 1234 Missed atom CE in the LYS 1234 Missed atom NZ in the LYS 1234 Missed atom CG in the LEU 1235 Missed atom CD1 in the LEU 1235 Missed atom CD2 in the LEU 1235 Missed atom CG in the GLU 1241 Missed atom CD in the GLU 1241 Missed atom OE1 in the GLU 1241 Missed atom OE2 in the GLU 1241 Missed atom CG in the PHE 1244 Missed atom CD1 in the PHE 1244 Missed atom CD2 in the PHE 1244 Missed atom CE1 in the PHE 1244 Missed atom CE2 in the PHE 1244 Missed atom CZ in the PHE 1244 Missed atom CG in the GLN 1268 Missed atom CD in the GLN 1268 Missed atom OE1 in the GLN 1268 Missed atom NE2 in the GLN 1268 Missed atom CG in the LYS 1279 Missed atom CD in the LYS 1279 Missed atom CE in the LYS 1279 Missed atom NZ in the LYS 1279 Missed atom CG in the GLN 1280 Missed atom CD in the GLN 1280 Missed atom OE1 in the GLN 1280 Missed atom NE2 in the GLN 1280 Missed atom CG in the LYS 1281 Missed atom CD in the LYS 1281 Missed atom CE in the LYS 1281 Missed atom NZ in the LYS 1281 Missed atom CG in the LYS 1289 Missed atom CD in the LYS 1289 Missed atom CE in the LYS 1289 Missed atom NZ in the LYS 1289 Missed atom CG in the LYS 1336 Missed atom CD in the LYS 1336 Missed atom CE in the LYS 1336 Missed atom NZ in the LYS 1336 Missed atom CG in the ARG 1337 Missed atom CD in the ARG 1337 Missed atom NE in the ARG 1337 Missed atom CZ in the ARG 1337 Missed atom NH1 in the ARG 1337 Missed atom NH2 in the ARG 1337 Missed atom CG in the ARG 1338 Missed atom CD in the ARG 1338 Missed atom NE in the ARG 1338 Missed atom CZ in the ARG 1338 Missed atom NH1 in the ARG 1338 Missed atom NH2 in the ARG 1338 Missed atom CG in the ARG 1340 Missed atom CD in the ARG 1340 Missed atom NE in the ARG 1340 Missed atom CZ in the ARG 1340 Missed atom NH1 in the ARG 1340 Missed atom NH2 in the ARG 1340 Missed atom CG in the GLU 1344 Missed atom CD in the GLU 1344 Missed atom OE1 in the GLU 1344 Missed atom OE2 in the GLU 1344 Missed atom CG in the LEU 1365 Missed atom CD1 in the LEU 1365 Missed atom CD2 in the LEU 1365 Missed atom CG in the LYS 1469 Missed atom CD in the LYS 1469 Missed atom CE in the LYS 1469 Missed atom NZ in the LYS 1469 Missed atom CG in the GLU 1470 Missed atom CD in the GLU 1470 Missed atom OE1 in the GLU 1470 Missed atom OE2 in the GLU 1470 Missed atom CG in the ARG 1471 Missed atom CD in the ARG 1471 Missed atom NE in the ARG 1471 Missed atom CZ in the ARG 1471 Missed atom NH1 in the ARG 1471 Missed atom NH2 in the ARG 1471 Missed atom CG in the LYS 1489 Missed atom CD in the LYS 1489 Missed atom CE in the LYS 1489 Missed atom NZ in the LYS 1489 Missed atom CG in the ARG 1491 Missed atom CD in the ARG 1491 Missed atom NE in the ARG 1491 Missed atom CZ in the ARG 1491 Missed atom NH1 in the ARG 1491 Missed atom NH2 in the ARG 1491 Missed atom OG1 in the THR 1492 Missed atom CG2 in the THR 1492 Missed atom CG in the LYS 1493 Missed atom CD in the LYS 1493 Missed atom CE in the LYS 1493 Missed atom NZ in the LYS 1493 0 - -2363787.39 -1618722.16 -1545065.23 800000.00 1 R -2757004.10 -1668691.75 -1588312.36 500000.00 T= 14985.295 K progress 0.1 2 R -2737214.81 -1757346.76 -1679868.06 700000.00 T= 14941.18 K progress 0.2 3 R -2724535.84 -1740838.57 -1683697.27 700000.00 T= 14926.475 K progress 0.3 4 T -2438420.87 -1919773.74 -1818647.12 1300000.00 T= 14897.065 K progress 0.4 5 T -2881657.25 -2104573.50 -1977083.75 1200000.00 T= 14882.36 K progress 0.5 6 T -2996799.95 -1998374.98 -1898424.97 900000.00 T= 14779.425 K progress 0.6 7 T -2843784.15 -2007814.57 -1835969.58 1000000.00 T= 14764.72 K progress 0.7 8 R -2846819.94 -2052231.98 -1894587.96 1100000.00 T= 14735.31 K progress 0.8 9 T -2899961.45 -2163156.49 -2036804.95 1300000.00 T= 14691.195 K progress 0.9 10 T -2966819.19 -1910400.22 -1856418.98 800000.00 T= 14632.375 K progress 1.0 11 R -2623727.30 -2046142.18 -1977585.11 1400000.00 T= 14602.965 K progress 1.1 12 T -2687397.90 -1890131.07 -1797266.84 1000000.00 T= 14588.26 K progress 1.2 13 R -2629657.73 -1844923.39 -1784734.34 1000000.00 T= 14573.555 K progress 1.3 14 T -3242226.10 -1911769.38 -1830456.72 500000.00 T= 14544.145 K progress 1.4 15 R -3235715.42 -1913862.06 -1821853.36 500000.00 T= 14500.03 K progress 1.5 16 R -3214696.86 -1952075.39 -1862621.47 600000.00 T= 14338.275 K progress 1.6 17 R -3201073.08 -1884898.13 -1816174.96 500000.00 T= 14294.16 K progress 1.7 18 R -3478985.00 -2046241.27 -1932743.73 500000.00 T= 14279.455 K progress 1.8 19 R -3279887.11 -1995921.48 -1883965.63 600000.00 T= 13970.65 K progress 1.9 20 R -3218707.84 -1975879.89 -1842827.96 600000.00 T= 13926.535 K progress 2.0 21 R -3211280.99 -1964387.83 -1846893.16 600000.00 T= 13603.025 K progress 2.1 22 R -3251820.34 -1990626.66 -1861193.68 600000.00 T= 13455.975 K progress 2.2 23 R -3205119.37 -1965783.34 -1839336.03 600000.00 T= 13353.04 K progress 2.3 24 R -3239297.79 -1983978.23 -1855319.56 600000.00 T= 13058.94 K progress 2.4 25 R -3482638.29 -2049709.25 -1932929.04 500000.00 T= 12985.415 K progress 2.5 26 R -3513204.77 -2063695.15 -1949509.61 500000.00 T= 12926.595 K progress 2.6 27 R -3495071.00 -2049258.02 -1945812.97 500000.00 T= 12294.28 K progress 2.7 28 R -3523381.81 -2075347.33 -1948034.48 500000.00 T= 12132.525 K progress 2.8 29 R -3525934.46 -2075004.82 -1950929.64 500000.00 T= 11779.605 K progress 2.9 30 R -3496054.46 -2050222.88 -1945831.58 500000.00 T= 11235.52 K progress 3.0 31 R -3558875.60 -2090711.40 -1968164.20 500000.00 T= 10706.14 K progress 3.1 32 R -3484174.08 -2051394.92 -1932779.16 500000.00 T= 10662.025 K progress 3.2 33 R -3506198.79 -2059920.77 -1946278.02 500000.00 T= 10426.745 K progress 3.3 34 R -3526382.73 -2068492.73 -1957890.00 500000.00 T= 9956.185 K progress 3.4 35 R -3201340.72 -1888392.64 -1812948.08 500000.00 T= 9588.56 K progress 3.5 36 R -3417485.13 -2014918.43 -1902566.70 500000.00 T= 9559.15 K progress 3.6 37 R -3439698.78 -2021850.42 -1917848.36 500000.00 T= 9485.625 K progress 3.7 38 R -3399409.20 -2007243.62 -1892165.58 500000.00 T= 9235.64 K progress 3.8 39 R -3455516.61 -2036574.16 -1918942.46 500000.00 T= 9220.935 K progress 3.9 40 R -3321570.47 -1964542.18 -1857028.30 500000.00 T= 9132.705 K progress 4.0 41 R -3555298.05 -2092009.48 -1963288.58 500000.00 T= 9000.36 K progress 4.1 42 R -3562825.86 -2095379.88 -1967445.98 500000.00 T= 8970.95 K progress 4.2 43 R -3480329.67 -2047420.38 -1932909.29 500000.00 T= 8956.245 K progress 4.3 44 R -3495045.17 -2058375.40 -1936669.77 500000.00 T= 8941.54 K progress 4.4 45 R -3435299.80 -2074267.25 -1961032.55 600000.00 T= 8882.72 K progress 4.5 46 R -3479406.48 -2046497.19 -1932909.29 500000.00 T= 8809.195 K progress 4.6 47 R -3197533.85 -1962953.74 -1834580.12 600000.00 T= 8676.85 K progress 4.7 48 R -3273599.74 -2002334.52 -1871265.22 600000.00 T= 8618.03 K progress 4.8 49 R -3210161.50 -2011313.39 -1898848.11 700000.00 T= 8559.21 K progress 4.9 50 R -3219272.07 -2015354.18 -1903917.90 700000.00 T= 8441.57 K progress 5.0 51 R -3136508.42 -1911770.31 -1824738.12 600000.00 T= 8176.88 K progress 5.1 52 R -3303058.33 -1962371.86 -1840686.46 500000.00 T= 8029.83 K progress 5.2 53 R -3067923.26 -2140618.81 -2027304.45 1100000.00 T= 7676.91 K progress 5.3 54 R -3310344.18 -1955181.98 -1855162.21 500000.00 T= 7647.5 K progress 5.4 55 R -3374786.00 -1983562.52 -1891223.48 500000.00 T= 7573.975 K progress 5.5 56 T -3328306.39 -2013802.93 -1914503.46 600000.00 T= 6618.15 K progress 5.6 57 T -3376286.06 -2032228.41 -1944057.65 600000.00 T= 5927.015 K progress 5.7 58 R -3295507.55 -1951685.85 -1843821.70 500000.00 T= 5118.24 K progress 5.8 59 R -3278019.53 -1931479.17 -1846540.36 500000.00 T= 4838.845 K progress 5.9 60 R -3334265.44 -1960301.61 -1873963.84 500000.00 T= 4765.32 K progress 6.0 61 T -3373330.90 -1812617.48 -1760713.42 200000.00 T= 4397.695 K progress 6.1 62 R -3383387.59 -1824826.46 -1758561.14 200000.00 T= 4118.3 K progress 6.2 63 R -3351501.56 -1855607.23 -1795894.33 300000.00 T= 4088.89 K progress 6.3 64 R -3351501.56 -1855607.23 -1795894.33 300000.00 T= 4044.775 K progress 6.4 65 R -3375632.92 -1816430.82 -1759202.10 200000.00 T= 2618.39 K progress 6.5 66 R -3376997.46 -1816370.93 -1760626.53 200000.00 T= 1221.415 K progress 6.6 Save no big msg save short traj msg save best.pdb msg save plot e_step.png