start - parameters: File name /home/rpdock/web/media/jobs/7b0a82ff-9a6b-468f-ac08-72c9319fcf62//ref_struc/prot-na_7576/prot-na_7576.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/7b0a82ff-9a6b-468f-ac08-72c9319fcf62//ref_struc/prot-na_7576/prot-na_7576.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Missed atom CG in the GLU 13 Missed atom CD in the GLU 13 Missed atom OE1 in the GLU 13 Missed atom OE2 in the GLU 13 Missed atom CG in the LYS 108 Missed atom CD in the LYS 108 Missed atom CE in the LYS 108 Missed atom NZ in the LYS 108 Missed atom CG in the ASP 109 Missed atom OD1 in the ASP 109 Missed atom OD2 in the ASP 109 Missed atom CG in the GLU 13 Missed atom CD in the GLU 13 Missed atom OE1 in the GLU 13 Missed atom OE2 in the GLU 13 Missed atom CG in the GLU 13 Missed atom CD in the GLU 13 Missed atom OE1 in the GLU 13 Missed atom OE2 in the GLU 13 Missed atom CG in the GLU 13 Missed atom CD in the GLU 13 Missed atom OE1 in the GLU 13 Missed atom OE2 in the GLU 13 Missed atom CG in the GLU 13 Missed atom CD in the GLU 13 Missed atom OE1 in the GLU 13 Missed atom OE2 in the GLU 13 Missed atom CG in the LYS 108 Missed atom CD in the LYS 108 Missed atom CE in the LYS 108 Missed atom NZ in the LYS 108 Missed atom CG in the GLU 13 Missed atom CD in the GLU 13 Missed atom OE1 in the GLU 13 Missed atom OE2 in the GLU 13 0 - -62050.24 -25823.18 -36227.05 0.00 1 T -63618.17 -26249.34 -37368.82 0.00 T= 15000.0 K progress 0.1 2 T 23839.18 -30877.73 -45283.09 100000.00 T= 14985.295 K progress 0.2 3 T 18264.70 -35310.44 -46424.86 100000.00 T= 14970.59 K progress 0.3 4 R -76380.41 -31097.32 -45283.09 0.00 T= 14955.885 K progress 0.4 5 T 25003.18 -29713.73 -45283.09 100000.00 T= 14941.18 K progress 0.5 6 R 26817.04 -35322.43 -37860.53 100000.00 T= 14926.475 K progress 0.6 7 R 35088.29 -27051.18 -37860.53 100000.00 T= 14911.77 K progress 0.7 8 T -61608.79 -31431.88 -30176.91 0.00 T= 14897.065 K progress 0.8 9 T 33719.24 -27770.17 -38510.59 100000.00 T= 14852.95 K progress 0.9 10 R 54501.20 -23389.47 -22109.33 100000.00 T= 14838.245 K progress 1.0 11 R 54501.20 -23389.47 -22109.33 100000.00 T= 14823.54 K progress 1.1 12 R 56979.41 -19769.49 -23251.10 100000.00 T= 14808.835 K progress 1.2 13 T 32933.34 -35747.98 -31318.68 100000.00 T= 14794.13 K progress 1.3 14 T 33693.45 -34987.87 -31318.68 100000.00 T= 14764.72 K progress 1.4 15 R 38725.77 -31097.32 -30176.91 100000.00 T= 14750.015 K progress 1.5 16 R 133956.60 -26519.91 -39523.49 200000.00 T= 14735.31 K progress 1.6 17 R 121107.94 -39368.57 -39523.49 200000.00 T= 14720.605 K progress 1.7 18 R 129108.62 -31367.89 -39523.49 200000.00 T= 14705.9 K progress 1.8 19 R 37584.00 -31097.32 -31318.68 100000.00 T= 14691.195 K progress 1.9 20 R 39429.36 -21568.34 -39002.29 100000.00 T= 14676.49 K progress 2.0 21 T -53761.89 -23815.63 -29946.26 0.00 T= 14661.785 K progress 2.1 22 R -64885.88 -20975.21 -43910.67 0.00 T= 14647.08 K progress 2.2 23 R 32658.13 -23431.20 -43910.67 100000.00 T= 14632.375 K progress 2.3 24 T -78898.54 -34987.87 -43910.67 0.00 T= 14588.26 K progress 2.4 25 R -79762.24 -35851.57 -43910.67 0.00 T= 14558.85 K progress 2.5 26 T 15487.58 -40601.75 -43910.67 100000.00 T= 14544.145 K progress 2.6 27 R 23171.19 -40601.75 -36227.05 100000.00 T= 14514.735 K progress 2.7 28 T 16871.17 -39218.16 -43910.67 100000.00 T= 14485.325 K progress 2.8 29 R 16357.39 -39501.29 -44141.32 100000.00 T= 14470.62 K progress 2.9 30 R 19319.65 -35627.91 -45052.44 100000.00 T= 14455.915 K progress 3.0 31 R 27873.52 -27074.04 -45052.44 100000.00 T= 14441.21 K progress 3.1 32 T 31306.47 -36065.45 -32628.08 100000.00 T= 14367.685 K progress 3.2 33 T -66243.26 -33615.18 -32628.08 0.00 T= 14352.98 K progress 3.3 34 R -69183.69 -36555.61 -32628.08 0.00 T= 14338.275 K progress 3.4 35 T -65293.14 -32665.06 -32628.08 0.00 T= 14308.865 K progress 3.5 36 R -59401.70 -23066.90 -36334.80 0.00 T= 14279.455 K progress 3.6 37 R -51979.14 -23066.90 -28912.23 0.00 T= 14264.75 K progress 3.7 38 T -59945.56 -31033.33 -28912.23 0.00 T= 14250.045 K progress 3.8 39 R 40101.29 -23563.91 -36334.80 100000.00 T= 14220.635 K progress 3.9 40 R -54971.73 -26059.49 -28912.23 0.00 T= 14205.93 K progress 4.0 41 R -55564.86 -26652.63 -28912.23 0.00 T= 14176.52 K progress 4.1 42 R 31402.33 -39685.43 -28912.23 100000.00 T= 14161.815 K progress 4.2 43 R 38826.44 -32261.32 -28912.23 100000.00 T= 14147.11 K progress 4.3 44 R 40054.44 -31033.33 -28912.23 100000.00 T= 14132.405 K progress 4.4 45 R -59859.15 -30946.91 -28912.23 0.00 T= 14117.7 K progress 4.5 46 T -58204.99 -29292.76 -28912.23 0.00 T= 14102.995 K progress 4.6 47 R -57673.37 -29022.19 -28651.18 0.00 T= 14088.29 K progress 4.7 48 R -53327.08 -24675.90 -28651.18 0.00 T= 14073.585 K progress 4.8 49 R -63479.13 -34566.89 -28912.23 0.00 T= 14058.88 K progress 4.9 50 T 29039.83 -33483.60 -37476.57 100000.00 T= 14044.175 K progress 5.0 51 R 40613.99 -29593.06 -29792.95 100000.00 T= 14029.47 K progress 5.1 52 T 36791.44 -34296.33 -28912.23 100000.00 T= 14014.765 K progress 5.2 53 R 41494.71 -29593.06 -28912.23 100000.00 T= 14000.06 K progress 5.3 54 T 50533.34 -27326.93 -22139.73 100000.00 T= 13985.355 K progress 5.4 55 T -59288.48 -37148.74 -22139.73 0.00 T= 13970.65 K progress 5.5 56 R -58473.50 -26987.18 -31486.31 0.00 T= 13941.24 K progress 5.6 57 R -58473.50 -26987.18 -31486.31 0.00 T= 13897.125 K progress 5.7 58 T -49244.82 -17758.50 -31486.31 0.00 T= 13882.42 K progress 5.8 59 T -58473.50 -26987.18 -31486.31 0.00 T= 13838.305 K progress 5.9 60 R 41634.25 -26987.18 -31378.57 100000.00 T= 13823.6 K progress 6.0 61 R 33950.63 -26987.18 -39062.19 100000.00 T= 13794.19 K progress 6.1 62 R 140532.11 -28089.32 -31378.57 200000.00 T= 13779.485 K progress 6.2 63 T 60262.37 -22815.18 -16922.45 100000.00 T= 13764.78 K progress 6.3 64 T 154988.23 -28089.32 -16922.45 200000.00 T= 13750.075 K progress 6.4 65 T 150175.86 -25218.07 -24606.07 200000.00 T= 13691.255 K progress 6.5 66 R 158061.59 -17332.34 -24606.07 200000.00 T= 13617.73 K progress 6.6 67 T 149020.15 -18519.22 -32460.63 200000.00 T= 13603.025 K progress 6.7 68 T 143601.50 -17165.37 -39233.13 200000.00 T= 13588.32 K progress 6.8 69 R 148718.62 -19902.82 -31378.57 200000.00 T= 13558.91 K progress 6.9 70 T 142988.10 -25633.33 -31378.57 200000.00 T= 13544.205 K progress 7.0 71 T 133690.24 -34931.19 -31378.57 200000.00 T= 13529.5 K progress 7.1 72 R 135073.83 -33547.60 -31378.57 200000.00 T= 13514.795 K progress 7.2 73 T 146608.08 -22013.35 -31378.57 200000.00 T= 13500.09 K progress 7.3 74 R 39938.98 -28682.45 -31378.57 100000.00 T= 13470.68 K progress 7.4 75 R 142717.54 -25903.89 -31378.57 200000.00 T= 13308.925 K progress 7.5 76 R 44786.95 -23834.48 -31378.57 100000.00 T= 13294.22 K progress 7.6 77 T 149634.93 -18986.50 -31378.57 200000.00 T= 13250.105 K progress 7.7 78 R 144786.95 -23834.48 -31378.57 200000.00 T= 13235.4 K progress 7.8 79 T 50988.79 -17632.64 -31378.57 100000.00 T= 13220.695 K progress 7.9 80 T 65745.20 -17332.34 -16922.45 100000.00 T= 13205.99 K progress 8.0 81 T 44886.57 -23563.91 -31549.51 100000.00 T= 13191.285 K progress 8.1 82 R 54562.26 -21742.78 -23694.95 100000.00 T= 13176.58 K progress 8.2 83 T 59836.40 -16468.64 -23694.95 100000.00 T= 13161.875 K progress 8.3 84 T -35854.97 -12848.66 -23006.31 0.00 T= 13147.17 K progress 8.4 85 T -19050.42 -3619.98 -15430.43 0.00 T= 13088.35 K progress 8.5 86 R -48821.53 -16468.64 -32352.89 0.00 T= 13044.235 K progress 8.6 87 T -33671.13 -8894.12 -24777.01 0.00 T= 13014.825 K progress 8.7 88 T -33671.13 -8894.12 -24777.01 0.00 T= 12985.415 K progress 8.8 89 T -33671.13 -8894.12 -24777.01 0.00 T= 12970.71 K progress 8.9 90 T 62562.95 -13742.10 -23694.95 100000.00 T= 12956.005 K progress 9.0 91 T -21770.43 -4847.98 -16922.45 0.00 T= 12911.89 K progress 9.1 92 R -32162.91 -8467.96 -23694.95 0.00 T= 12897.185 K progress 9.2 93 T -32162.91 -8467.96 -23694.95 0.00 T= 12867.775 K progress 9.3 94 T -37437.05 -13742.10 -23694.95 0.00 T= 12853.07 K progress 9.4 95 R -32589.07 -8894.12 -23694.95 0.00 T= 12838.365 K progress 9.5 96 T -14620.72 -5274.14 -9346.58 0.00 T= 12823.66 K progress 9.6 97 R -22196.59 -5274.14 -16922.45 0.00 T= 12794.25 K progress 9.7 98 R -18240.70 -8894.12 -9346.58 0.00 T= 12779.545 K progress 9.8 99 T -18240.70 -8894.12 -9346.58 0.00 T= 12764.84 K progress 9.9 100 R -19286.60 -12514.10 -6772.50 0.00 T= 12735.43 K progress 10.0 101 T -8894.12 -8894.12 0.00 0.00 T= 12720.725 K progress 10.1 102 T 100000.00 0.00 0.00 100000.00 T= 12706.02 K progress 10.2