start - parameters: File name /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_590/na-prot_590.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_590/na-prot_590.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue DC1 in the chain A has not P atom 0 - -398892.77 -740373.19 -218519.58 560000.00 1 R -385652.26 -768639.29 -217012.97 600000.00 T= 14985.295 K progress 0.1 2 T -328241.08 -796459.35 -211781.73 680000.00 T= 14970.59 K progress 0.2 3 R -309754.20 -751547.64 -198206.56 640000.00 T= 14955.885 K progress 0.3 4 R -446624.67 -776425.47 -230199.20 560000.00 T= 14941.18 K progress 0.4 5 T -566137.85 -853851.18 -232286.67 520000.00 T= 14882.36 K progress 0.5 6 T -482390.39 -852163.00 -230227.39 600000.00 T= 14838.245 K progress 0.6 7 R -422710.73 -965058.60 -257652.12 800000.00 T= 14808.835 K progress 0.7 8 R -475332.75 -982564.47 -292768.28 800000.00 T= 14794.13 K progress 0.8 9 T -375041.02 -1082605.52 -332435.50 1040000.00 T= 14764.72 K progress 0.9 10 T -193740.41 -1052491.45 -341248.97 1200000.00 T= 14750.015 K progress 1.0 11 R -242124.08 -1096279.72 -345844.36 1200000.00 T= 14705.9 K progress 1.1 12 T -450908.81 -1076865.66 -334043.15 960000.00 T= 14661.785 K progress 1.2 13 R -434123.63 -1038294.86 -315828.77 920000.00 T= 14647.08 K progress 1.3 14 T -214647.85 -1059853.04 -314794.81 1160000.00 T= 14632.375 K progress 1.4 15 R -360401.35 -1059864.22 -300537.13 1000000.00 T= 14602.965 K progress 1.5 16 T -539942.67 -1064485.94 -315456.73 840000.00 T= 14529.44 K progress 1.6 17 R -542693.21 -1063480.25 -319212.96 840000.00 T= 14514.735 K progress 1.7 18 R -405415.37 -942378.67 -263036.70 800000.00 T= 14323.57 K progress 1.8 19 T -342976.62 -913378.93 -269597.69 840000.00 T= 14308.865 K progress 1.9 20 R -325172.46 -967831.23 -277341.23 920000.00 T= 14294.16 K progress 2.0 21 T -293690.97 -899092.90 -274598.07 880000.00 T= 14205.93 K progress 2.1 22 T -249201.40 -811948.26 -237253.14 800000.00 T= 14191.225 K progress 2.2 23 T -203158.34 -754272.02 -208886.33 760000.00 T= 14176.52 K progress 2.3 24 R -191463.10 -737432.53 -214030.57 760000.00 T= 14161.815 K progress 2.4 25 R -327824.25 -726382.19 -201442.05 600000.00 T= 14147.11 K progress 2.5 26 T -334042.74 -853767.77 -240274.97 760000.00 T= 14132.405 K progress 2.6 27 T -426261.25 -830420.66 -235840.59 640000.00 T= 14117.7 K progress 2.7 28 R -418596.90 -822756.31 -235840.59 640000.00 T= 14073.585 K progress 2.8 29 T -410823.21 -830704.19 -220119.02 640000.00 T= 14058.88 K progress 2.9 30 R -261571.00 -709749.54 -191821.46 640000.00 T= 14014.765 K progress 3.0 31 R -255876.91 -673700.80 -182176.11 600000.00 T= 14000.06 K progress 3.1 32 R -349597.27 -776898.62 -212698.65 640000.00 T= 13970.65 K progress 3.2 33 T -465581.37 -767780.45 -217800.91 520000.00 T= 13926.535 K progress 3.3 34 R -510836.19 -857251.86 -253584.33 600000.00 T= 13882.42 K progress 3.4 35 T -253146.95 -816956.14 -236190.81 800000.00 T= 13823.6 K progress 3.5 36 T -236753.75 -814285.90 -222467.85 800000.00 T= 13808.895 K progress 3.6 37 R -90540.95 -893400.91 -237140.04 1040000.00 T= 13794.19 K progress 3.7 38 R -248348.40 -825592.18 -222756.22 800000.00 T= 13779.485 K progress 3.8 39 R -246004.93 -794220.57 -211784.37 760000.00 T= 13764.78 K progress 3.9 40 T -125691.73 -785938.11 -219753.61 880000.00 T= 13720.665 K progress 4.0 41 T -153279.75 -744854.62 -208425.13 800000.00 T= 13705.96 K progress 4.1 42 T -260396.80 -790240.38 -230156.42 760000.00 T= 13691.255 K progress 4.2 43 T -255779.43 -804868.95 -210910.48 760000.00 T= 13676.55 K progress 4.3 44 T -254304.96 -807473.63 -206831.33 760000.00 T= 13647.14 K progress 4.4 45 R -261913.01 -807278.18 -214634.83 760000.00 T= 13632.435 K progress 4.5 46 T -305505.83 -797737.49 -227768.34 720000.00 T= 13617.73 K progress 4.6 47 T -326502.62 -806018.77 -240483.86 720000.00 T= 13603.025 K progress 4.7 48 T -395571.96 -778201.95 -217370.00 600000.00 T= 13573.615 K progress 4.8 49 T -305260.65 -735788.78 -209471.86 640000.00 T= 13558.91 K progress 4.9 50 T -451311.92 -755793.24 -215518.68 520000.00 T= 13529.5 K progress 5.0 51 R -433011.79 -741572.55 -211439.24 520000.00 T= 13382.45 K progress 5.1 52 R -326103.16 -737467.29 -188635.86 600000.00 T= 13367.745 K progress 5.2 53 R -325911.12 -737190.31 -188720.81 600000.00 T= 13353.04 K progress 5.3 54 T -290000.95 -704067.44 -185933.52 600000.00 T= 13338.335 K progress 5.4 55 T -234331.17 -626969.20 -167361.97 560000.00 T= 13323.63 K progress 5.5 56 T -194773.51 -629433.18 -165340.33 600000.00 T= 13294.22 K progress 5.6 57 R -373119.78 -613689.35 -159430.43 400000.00 T= 13279.515 K progress 5.7 58 R -342643.36 -612108.89 -170534.47 440000.00 T= 13264.81 K progress 5.8 59 T -335330.09 -611912.51 -163417.58 440000.00 T= 13250.105 K progress 5.9 60 T -374158.28 -606429.40 -167728.88 400000.00 T= 13235.4 K progress 6.0 61 R -368962.85 -601665.52 -167297.33 400000.00 T= 13205.99 K progress 6.1 62 T -475194.71 -561599.83 -153594.88 240000.00 T= 13191.285 K progress 6.2 63 R -427415.05 -554209.32 -153205.73 280000.00 T= 13176.58 K progress 6.3 64 R -427407.70 -554201.97 -153205.73 280000.00 T= 13117.76 K progress 6.4 65 T -405273.97 -493125.78 -152148.20 240000.00 T= 13088.35 K progress 6.5 66 T -411726.68 -503869.77 -147856.91 240000.00 T= 13073.645 K progress 6.6 67 T -323653.17 -464360.09 -139293.08 280000.00 T= 13044.235 K progress 6.7 68 R -283305.81 -512108.46 -131197.35 360000.00 T= 13029.53 K progress 6.8 69 T -311421.53 -432309.74 -119111.78 240000.00 T= 13014.825 K progress 6.9 70 T -366147.91 -559365.30 -126782.62 320000.00 T= 13000.12 K progress 7.0 71 R -383607.38 -493558.12 -130049.26 240000.00 T= 12985.415 K progress 7.1 72 T -463170.82 -549736.88 -153433.93 240000.00 T= 12941.3 K progress 7.2 73 R -422701.05 -587773.66 -154927.39 320000.00 T= 12926.595 K progress 7.3 74 T -369295.61 -571717.35 -157578.26 360000.00 T= 12897.185 K progress 7.4 75 T -526086.44 -604916.68 -161169.76 240000.00 T= 12853.07 K progress 7.5 76 R -423499.20 -654458.20 -169041.00 400000.00 T= 12823.66 K progress 7.6 77 R -532372.85 -641824.52 -170548.32 280000.00 T= 12779.545 K progress 7.7 78 T -242800.48 -572386.21 -150414.26 480000.00 T= 12764.84 K progress 7.8 79 R -365833.74 -613827.64 -152006.10 400000.00 T= 12720.725 K progress 7.9 80 R -323645.32 -612458.56 -151186.77 440000.00 T= 12676.61 K progress 8.0 81 T -617701.44 -668830.26 -188871.18 240000.00 T= 12661.905 K progress 8.1 82 R -485713.40 -639600.65 -166112.76 320000.00 T= 12500.15 K progress 8.2 83 R -403390.13 -611407.84 -151982.29 360000.00 T= 12485.445 K progress 8.3 84 T -392806.75 -627571.30 -165235.45 400000.00 T= 12470.74 K progress 8.4 85 T -371443.83 -625041.05 -146402.77 400000.00 T= 12456.035 K progress 8.5 86 T -488905.80 -775515.25 -233390.54 520000.00 T= 12382.51 K progress 8.6 87 R -634674.12 -765135.26 -229538.86 360000.00 T= 12367.805 K progress 8.7 88 R -631976.61 -774857.30 -217119.31 360000.00 T= 12353.1 K progress 8.8 89 R -490320.40 -785107.06 -225213.35 520000.00 T= 12206.05 K progress 8.9 90 R -470058.91 -785680.48 -244378.43 560000.00 T= 12191.345 K progress 9.0 91 T -273414.71 -681995.58 -191419.13 600000.00 T= 12176.64 K progress 9.1 92 R -642288.99 -698178.66 -184110.33 240000.00 T= 12147.23 K progress 9.2 93 T -628308.85 -775089.89 -213218.96 360000.00 T= 12117.82 K progress 9.3 94 R -640762.25 -783104.18 -217658.07 360000.00 T= 12088.41 K progress 9.4 95 T -599475.25 -872981.65 -246493.60 520000.00 T= 12000.18 K progress 9.5 96 T -709822.53 -866571.12 -243251.40 400000.00 T= 11941.36 K progress 9.6 97 T -670416.20 -940163.83 -250252.37 520000.00 T= 11926.655 K progress 9.7 98 R -657785.11 -894793.64 -242991.47 480000.00 T= 11882.54 K progress 9.8 99 R -643782.78 -884869.54 -238913.24 480000.00 T= 11838.425 K progress 9.9 100 R -658235.20 -893981.34 -244253.86 480000.00 T= 11823.72 K progress 10.0 101 R -682186.52 -888764.65 -233421.87 440000.00 T= 11809.015 K progress 10.1 102 T -684689.62 -940471.44 -224218.17 480000.00 T= 11764.9 K progress 10.2 103 T -769556.95 -996826.90 -292730.04 520000.00 T= 11735.49 K progress 10.3 104 R -770186.54 -997456.50 -292730.04 520000.00 T= 11706.08 K progress 10.4 105 T -706250.24 -973673.35 -252576.89 520000.00 T= 11676.67 K progress 10.5 106 T -713290.67 -1002408.48 -270882.20 560000.00 T= 11647.26 K progress 10.6 107 T -772889.06 -1011571.55 -281317.50 520000.00 T= 11573.735 K progress 10.7 108 T -540023.76 -981379.35 -278644.41 720000.00 T= 11559.03 K progress 10.8 109 R -669408.17 -935930.94 -253477.24 520000.00 T= 11544.325 K progress 10.9 110 R -671547.43 -936671.78 -254875.65 520000.00 T= 11456.095 K progress 11.0 111 R -628121.66 -933399.64 -254722.02 560000.00 T= 11441.39 K progress 11.1 112 R -645978.37 -918901.92 -247076.45 520000.00 T= 11426.685 K progress 11.2 113 R -361358.51 -966034.74 -275323.77 880000.00 T= 11264.93 K progress 11.3 114 R -637395.10 -944860.69 -252534.41 560000.00 T= 11250.225 K progress 11.4 115 R -634754.78 -940559.95 -254194.82 560000.00 T= 11147.29 K progress 11.5 116 R -395497.46 -990853.09 -284644.37 880000.00 T= 11132.585 K progress 11.6 117 R -344292.37 -983515.50 -280776.87 920000.00 T= 11088.47 K progress 11.7 118 T -484325.18 -980574.52 -263750.66 760000.00 T= 11073.765 K progress 11.8 119 T -518574.79 -1010019.87 -268554.92 760000.00 T= 11044.355 K progress 11.9 120 R -515278.28 -1005970.24 -269308.04 760000.00 T= 10970.83 K progress 12.0 121 R -334567.71 -955273.62 -259294.09 880000.00 T= 10882.6 K progress 12.1 122 R -559473.16 -1013231.77 -266241.39 720000.00 T= 10838.485 K progress 12.2 123 R -550912.36 -996458.45 -274453.91 720000.00 T= 10823.78 K progress 12.3 124 T -627389.92 -1009464.40 -297925.52 680000.00 T= 10809.075 K progress 12.4 125 R -627389.92 -1009464.40 -297925.52 680000.00 T= 10647.32 K progress 12.5 126 T -378959.98 -1013851.30 -285108.69 920000.00 T= 10632.615 K progress 12.6 127 T -701469.22 -930912.04 -250557.18 480000.00 T= 10617.91 K progress 12.7 128 T -594964.07 -980250.85 -254713.22 640000.00 T= 10441.45 K progress 12.8 129 R -588376.69 -977116.92 -251259.76 640000.00 T= 10397.335 K progress 12.9 130 R -566887.77 -1013907.34 -272980.42 720000.00 T= 10367.925 K progress 13.0 131 T -523982.75 -1031406.04 -252576.71 760000.00 T= 10176.76 K progress 13.1 132 T -548505.15 -997080.02 -271425.14 720000.00 T= 10088.53 K progress 13.2 133 R -569570.99 -1102774.42 -306796.57 840000.00 T= 10073.825 K progress 13.3 134 T -617360.12 -1026787.20 -310572.91 720000.00 T= 9941.48 K progress 13.4 135 T -488980.77 -1025932.47 -303048.30 840000.00 T= 9809.135 K progress 13.5 136 T -600782.36 -1075313.22 -285469.14 760000.00 T= 9691.495 K progress 13.6 137 R -612388.36 -1078437.07 -293951.29 760000.00 T= 9662.085 K progress 13.7 138 T -614769.06 -1077748.23 -297020.83 760000.00 T= 9603.265 K progress 13.8 139 T -604750.04 -1061225.39 -303524.65 760000.00 T= 9544.445 K progress 13.9 140 R -424789.58 -1049886.57 -294903.01 920000.00 T= 9412.1 K progress 14.0 141 R -438503.18 -1060789.30 -297713.88 920000.00 T= 9397.395 K progress 14.1 142 R -568788.92 -961172.53 -287616.39 680000.00 T= 9367.985 K progress 14.2 143 T -527071.17 -916296.93 -250774.24 640000.00 T= 9353.28 K progress 14.3 144 T -135771.89 -966799.18 -248972.71 1080000.00 T= 9309.165 K progress 14.4 145 T -288654.11 -977332.05 -271322.06 960000.00 T= 9294.46 K progress 14.5 146 T -418512.82 -903010.70 -235502.13 720000.00 T= 9265.05 K progress 14.6 147 T -545300.33 -872543.39 -232756.94 560000.00 T= 9250.345 K progress 14.7 148 T -374091.42 -834931.99 -219159.43 680000.00 T= 9176.82 K progress 14.8 149 R -458794.46 -866736.08 -232058.39 640000.00 T= 9162.115 K progress 14.9 150 T -331961.92 -880333.02 -251628.90 800000.00 T= 9147.41 K progress 15.0 151 R -371077.16 -885057.42 -246019.73 760000.00 T= 9132.705 K progress 15.1 152 R -480633.41 -877225.13 -243408.27 640000.00 T= 9118.0 K progress 15.2 153 T -611986.21 -923756.45 -248229.76 560000.00 T= 9103.295 K progress 15.3 154 R -600491.74 -948647.35 -251844.39 600000.00 T= 9088.59 K progress 15.4 155 T -530675.12 -1017846.33 -272828.79 760000.00 T= 9073.885 K progress 15.5 156 R -593173.47 -1056351.96 -296821.51 760000.00 T= 9059.18 K progress 15.6 157 T -525871.38 -1030009.52 -295861.86 800000.00 T= 9029.77 K progress 15.7 158 T -487525.72 -973234.02 -274291.70 760000.00 T= 9015.065 K progress 15.8 159 R -568446.47 -1062065.65 -306380.82 800000.00 T= 8985.655 K progress 15.9 160 T -624349.27 -1016787.47 -287561.80 680000.00 T= 8897.425 K progress 16.0 161 R -709608.95 -1058377.33 -291231.61 640000.00 T= 8809.195 K progress 16.1 162 R -707255.64 -1021311.23 -285944.41 600000.00 T= 8603.325 K progress 16.2 163 R -669917.71 -1025712.75 -284204.96 640000.00 T= 8573.915 K progress 16.3 164 R -681016.57 -999360.06 -281656.51 600000.00 T= 8529.8 K progress 16.4 165 R -661658.91 -1019111.82 -282547.09 640000.00 T= 8412.16 K progress 16.5 166 R -673737.80 -1001624.84 -272112.97 600000.00 T= 8309.225 K progress 16.6 167 T -641585.39 -1015198.37 -266387.02 640000.00 T= 8250.405 K progress 16.7 168 R -628683.55 -937128.10 -251555.45 560000.00 T= 8176.88 K progress 16.8 169 T -769172.03 -958137.49 -251034.53 440000.00 T= 8103.355 K progress 16.9 170 R -803823.20 -954555.44 -249267.76 400000.00 T= 7971.01 K progress 17.0 171 T -717987.09 -1011414.11 -266572.98 560000.00 T= 7882.78 K progress 17.1 172 R -824526.08 -1022689.97 -281836.11 480000.00 T= 7794.55 K progress 17.2 173 R -825022.28 -1087963.40 -297058.88 560000.00 T= 7750.435 K progress 17.3 174 R -845775.45 -1037311.73 -288463.72 480000.00 T= 7647.5 K progress 17.4 175 R -796728.70 -968047.68 -268681.02 440000.00 T= 7441.63 K progress 17.5 176 R -771442.61 -1074047.43 -297395.17 600000.00 T= 7323.99 K progress 17.6 177 R -716218.12 -933092.08 -263126.04 480000.00 T= 7309.285 K progress 17.7 178 T -767575.77 -942192.41 -265383.36 440000.00 T= 7279.875 K progress 17.8 179 R -701094.53 -993102.64 -267991.88 560000.00 T= 7250.465 K progress 17.9 180 T -755244.85 -1041822.81 -273422.03 560000.00 T= 7221.055 K progress 18.0 181 R -665228.56 -1037554.30 -267674.26 640000.00 T= 7132.825 K progress 18.1 182 T -694325.79 -967411.31 -286914.49 560000.00 T= 7103.415 K progress 18.2 183 T -775454.12 -1050947.87 -284506.26 560000.00 T= 7074.005 K progress 18.3 184 R -743011.13 -1024625.79 -278385.33 560000.00 T= 7059.3 K progress 18.4 185 R -754360.14 -1055995.23 -298364.91 600000.00 T= 7015.185 K progress 18.5 186 R -772600.16 -1049500.26 -283099.89 560000.00 T= 6985.775 K progress 18.6 187 R -793541.51 -1003848.95 -269692.56 480000.00 T= 6971.07 K progress 18.7 188 R -775697.72 -1052073.00 -283624.72 560000.00 T= 6956.365 K progress 18.8 189 T -782236.21 -994003.75 -268232.46 480000.00 T= 6868.135 K progress 18.9 190 R -785524.41 -994229.23 -271295.17 480000.00 T= 6853.43 K progress 19.0 191 T -597209.93 -943064.84 -254145.09 600000.00 T= 6838.725 K progress 19.1 192 R -677910.29 -978911.52 -258998.78 560000.00 T= 6794.61 K progress 19.2 193 R -677910.29 -978911.52 -258998.78 560000.00 T= 6779.905 K progress 19.3 194 R -678934.38 -978970.44 -259963.94 560000.00 T= 6397.575 K progress 19.4 195 T -673159.99 -1007230.12 -265929.87 600000.00 T= 6309.345 K progress 19.5 196 R -596475.96 -990025.17 -246450.78 640000.00 T= 6294.64 K progress 19.6 197 R -566494.94 -997857.68 -248637.26 680000.00 T= 6250.525 K progress 19.7 198 R -570734.79 -980499.01 -230235.77 640000.00 T= 6221.115 K progress 19.8 199 T -616351.89 -1050014.34 -286337.55 720000.00 T= 6191.705 K progress 19.9 200 T -590285.16 -1076548.23 -313736.93 800000.00 T= 6177.0 K progress 20.0 Long traj 201 T -532099.90 -1044096.60 -288003.30 800000.00 T= 6162.295 K progress 20.1 202 R -538983.45 -928063.63 -250919.82 640000.00 T= 6147.59 K progress 20.2 203 R -518792.40 -1034965.72 -283826.67 800000.00 T= 6132.885 K progress 20.3 204 R -630414.68 -949289.78 -241124.90 560000.00 T= 6118.18 K progress 20.4 205 R -593945.64 -935048.65 -258896.98 600000.00 T= 6044.655 K progress 20.5 206 R -742495.16 -977393.01 -245102.15 480000.00 T= 6015.245 K progress 20.6 207 T -585192.61 -963017.55 -262175.06 640000.00 T= 5941.72 K progress 20.7 208 R -627547.75 -961953.11 -265594.64 600000.00 T= 5927.015 K progress 20.8 209 T -638930.92 -951820.99 -247109.93 560000.00 T= 5868.195 K progress 20.9 210 T -676241.43 -883814.40 -232427.03 440000.00 T= 5853.49 K progress 21.0 211 T -712294.39 -946034.98 -246259.41 480000.00 T= 5765.26 K progress 21.1 212 R -708438.40 -942180.84 -246257.56 480000.00 T= 5529.98 K progress 21.2 213 R -695093.08 -924519.67 -250573.41 480000.00 T= 5353.52 K progress 21.3 214 R -758371.70 -940359.25 -258012.45 440000.00 T= 5309.405 K progress 21.4 215 T -717718.87 -958248.35 -239470.52 480000.00 T= 4735.91 K progress 21.5 216 R -718280.67 -948430.45 -249850.22 480000.00 T= 4588.86 K progress 21.6 217 R -732689.43 -1034826.31 -297863.12 600000.00 T= 4471.22 K progress 21.7 218 R -709563.51 -978940.74 -250622.77 520000.00 T= 4397.695 K progress 21.8 219 R -709772.95 -979150.18 -250622.77 520000.00 T= 4280.055 K progress 21.9 220 R -724229.85 -1031338.84 -292891.01 600000.00 T= 4147.71 K progress 22.0 221 R -752435.77 -1047890.58 -304545.19 600000.00 T= 4133.005 K progress 22.1 222 R -792313.05 -988812.20 -283500.85 480000.00 T= 3927.135 K progress 22.2 223 R -794387.75 -992365.35 -282022.40 480000.00 T= 3897.725 K progress 22.3 224 R -822170.44 -1018426.24 -283744.20 480000.00 T= 3456.575 K progress 22.4 225 T -819509.37 -1051956.10 -287553.27 520000.00 T= 3133.065 K progress 22.5 226 R -810391.43 -1044866.52 -285524.91 520000.00 T= 2897.785 K progress 22.6 227 R -816893.37 -1051368.46 -285524.91 520000.00 T= 2721.325 K progress 22.7 228 R -832559.37 -1066553.02 -286006.35 520000.00 T= 2559.57 K progress 22.8 229 T -873633.85 -993122.20 -280511.66 400000.00 T= 1927.255 K progress 22.9 230 R -876745.95 -995017.29 -281728.66 400000.00 T= 1853.73 K progress 23.0 231 R -873140.91 -992629.25 -280511.66 400000.00 T= 1736.09 K progress 23.1 232 R -858196.78 -981294.63 -276902.14 400000.00 T= 956.725 K progress 23.2 233 R -865717.96 -986370.87 -279347.08 400000.00 T= 515.575 K progress 23.3 234 R -870635.18 -1015428.27 -295206.92 440000.00 T= 427.345 K progress 23.4 msg save long traj Save long msg save best.pdb msg save plot e_step.png