start - parameters: File name /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_1642/prot-na_1642.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/bf48c7c5-9cc0-469b-8b34-dae41246421d//ref_struc/prot-na_1642/prot-na_1642.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - 241406.50 -689703.13 -188890.37 1120000.00 1 R 217845.07 -717005.11 -185149.82 1120000.00 T= 15000.0 K progress 0.338983050847 2 T 240057.92 -697179.31 -182762.77 1120000.00 T= 14950.1525424 K progress 0.677966101695 3 T 42266.79 -693488.19 -184245.02 920000.00 T= 14900.3050847 K progress 1.01694915254 4 T -97742.53 -702781.07 -194961.46 800000.00 T= 14850.4576271 K progress 1.35593220339 5 T 51312.65 -659195.30 -169492.05 880000.00 T= 14750.7627119 K progress 1.69491525424 6 R -163748.71 -730099.25 -193649.46 760000.00 T= 14651.0677966 K progress 2.03389830508 7 T -263928.70 -803142.12 -220786.58 760000.00 T= 14601.220339 K progress 2.37288135593 8 R -292385.05 -787220.14 -225164.91 720000.00 T= 14551.3728814 K progress 2.71186440678 9 T -369705.21 -685428.00 -204277.21 520000.00 T= 14451.6779661 K progress 3.05084745763 10 R -571369.43 -684728.34 -206641.09 320000.00 T= 14401.8305085 K progress 3.38983050847 11 R -502030.97 -717585.99 -224444.98 440000.00 T= 14302.1355932 K progress 3.72881355932 12 T -563437.38 -678562.97 -204874.41 320000.00 T= 14152.5932203 K progress 4.06779661017 13 R -564006.13 -682101.49 -201904.65 320000.00 T= 14003.0508475 K progress 4.40677966102 14 T -461082.70 -652393.06 -208689.64 400000.00 T= 13903.3559322 K progress 4.74576271186 15 R -555173.03 -696104.28 -219068.75 360000.00 T= 13853.5084746 K progress 5.08474576271 16 R -679277.23 -636053.53 -203223.70 160000.00 T= 13803.6610169 K progress 5.42372881356 17 R -660315.54 -620012.61 -200302.93 160000.00 T= 13753.8135593 K progress 5.76271186441 18 R -729698.02 -672548.76 -217149.26 160000.00 T= 13604.2711864 K progress 6.10169491525 19 T -578832.16 -670925.43 -227906.73 320000.00 T= 13404.8813559 K progress 6.4406779661 20 R -569243.13 -672035.31 -217207.82 320000.00 T= 13355.0338983 K progress 6.77966101695 21 R -565722.52 -671087.14 -214635.38 320000.00 T= 13255.3389831 K progress 7.1186440678 22 T -597291.59 -660442.86 -216848.73 280000.00 T= 13205.4915254 K progress 7.45762711864 23 T -347587.61 -508380.17 -159207.44 320000.00 T= 13155.6440678 K progress 7.79661016949 24 R -338622.45 -507190.54 -151431.91 320000.00 T= 13105.7966102 K progress 8.13559322034 25 R -484316.02 -571390.97 -192925.05 280000.00 T= 13055.9491525 K progress 8.47457627119 26 R -477571.63 -566212.37 -191359.26 280000.00 T= 12956.2542373 K progress 8.81355932203 27 T -538497.11 -588160.57 -190336.54 240000.00 T= 12756.8644068 K progress 9.15254237288 28 T -474859.75 -576067.58 -178792.16 280000.00 T= 12707.0169492 K progress 9.49152542373 29 T -519323.96 -615384.60 -183939.36 280000.00 T= 12657.1694915 K progress 9.83050847458 30 R -519199.14 -619799.51 -179399.63 280000.00 T= 12607.3220339 K progress 10.1694915254 31 R -680288.48 -680613.30 -199675.18 200000.00 T= 12557.4745763 K progress 10.5084745763 32 R -685640.51 -684567.97 -201072.54 200000.00 T= 12258.3898305 K progress 10.8474576271 33 R -292020.81 -728782.38 -203238.43 640000.00 T= 12208.5423729 K progress 11.186440678 34 R -349488.80 -786853.36 -202635.44 640000.00 T= 12009.1525424 K progress 11.5254237288 35 R -666622.93 -767296.15 -219326.79 320000.00 T= 11859.6101695 K progress 11.8644067797 36 R -630254.49 -723471.68 -226782.81 320000.00 T= 11759.9152542 K progress 12.2033898305 37 R -554666.51 -702347.19 -212319.32 360000.00 T= 11660.220339 K progress 12.5423728814 38 R -553005.32 -700779.02 -212226.30 360000.00 T= 11560.5254237 K progress 12.8813559322 39 T -455153.22 -624491.11 -190662.11 360000.00 T= 11510.6779661 K progress 13.2203389831 40 T -482886.27 -619837.99 -183048.29 320000.00 T= 11410.9830508 K progress 13.5593220339 41 R -414664.96 -596093.97 -178570.99 360000.00 T= 11361.1355932 K progress 13.8983050847 42 R -535909.79 -566254.57 -169655.22 200000.00 T= 11311.2881356 K progress 14.2372881356 43 T -507643.46 -511950.77 -155692.69 160000.00 T= 11211.5932203 K progress 14.5762711864 44 R -438206.64 -576063.78 -182142.86 320000.00 T= 11161.7457627 K progress 14.9152542373 45 R -513078.07 -512727.74 -160350.34 160000.00 T= 11111.8983051 K progress 15.2542372881 46 R -520802.23 -523734.25 -157067.98 160000.00 T= 11012.2033898 K progress 15.593220339 47 R -590752.77 -537787.88 -172964.89 120000.00 T= 10962.3559322 K progress 15.9322033898 48 R -676999.70 -571695.32 -185304.37 80000.00 T= 10862.6610169 K progress 16.2711864407 49 R -401014.43 -582313.81 -178700.63 360000.00 T= 10812.8135593 K progress 16.6101694915 50 T -401024.07 -584752.23 -176271.84 360000.00 T= 10762.9661017 K progress 16.9491525424 51 T -452825.05 -659678.49 -193146.56 400000.00 T= 10713.1186441 K progress 17.2881355932 52 T -377977.87 -626197.79 -191780.07 440000.00 T= 10513.7288136 K progress 17.6271186441 53 T -349229.30 -650818.58 -218410.72 520000.00 T= 10463.8813559 K progress 17.9661016949 54 T -284559.72 -697834.05 -226725.67 640000.00 T= 10414.0338983 K progress 18.3050847458 55 R -506582.16 -724088.61 -222493.55 440000.00 T= 10364.1864407 K progress 18.6440677966 56 R -496724.93 -717624.53 -219100.40 440000.00 T= 10314.3389831 K progress 18.9830508475 57 R -506363.39 -722671.91 -223691.47 440000.00 T= 10214.6440678 K progress 19.3220338983 58 T -294254.61 -609394.92 -164859.68 480000.00 T= 10164.7966102 K progress 19.6610169492 59 T -460941.41 -544183.02 -156758.39 240000.00 T= 10065.1016949 K progress 20.0 60 R -385032.18 -617057.12 -167975.06 400000.00 T= 9965.40677966 K progress 20.3389830508 61 T -591655.43 -606023.19 -185632.24 200000.00 T= 9915.55932203 K progress 20.6779661017 62 R -491730.60 -653784.24 -197946.35 360000.00 T= 9566.62711864 K progress 21.0169491525 63 T -486060.05 -647549.52 -198510.53 360000.00 T= 9516.77966102 K progress 21.3559322034 64 R -361793.39 -702115.33 -219678.05 560000.00 T= 9466.93220339 K progress 21.6949152542 65 T -503106.64 -676309.16 -186797.49 360000.00 T= 9317.38983051 K progress 22.0338983051 66 R -447630.67 -624598.36 -183032.31 360000.00 T= 9167.84745763 K progress 22.3728813559 67 T -585942.57 -573225.87 -172716.70 160000.00 T= 9118.0 K progress 22.7118644068 68 R -571000.98 -561585.95 -169415.03 160000.00 T= 8519.83050847 K progress 23.0508474576 69 T -411230.65 -622825.48 -188405.16 400000.00 T= 8320.44067797 K progress 23.3898305085 70 R -413513.78 -620934.57 -192579.21 400000.00 T= 8270.59322034 K progress 23.7288135593 71 R -602283.96 -610798.76 -191485.21 200000.00 T= 8220.74576271 K progress 24.0677966102 72 R -531924.77 -621893.26 -190031.51 280000.00 T= 8071.20338983 K progress 24.406779661 73 R -430263.82 -630370.25 -199893.57 400000.00 T= 7971.50847458 K progress 24.7457627119 74 T -348886.93 -563279.64 -185607.29 400000.00 T= 7871.81355932 K progress 25.0847457627 75 R -465265.92 -539439.55 -165826.37 240000.00 T= 7821.96610169 K progress 25.4237288136 76 T -539231.41 -624503.41 -194728.00 280000.00 T= 7722.27118644 K progress 25.7627118644 77 T -526291.93 -572871.64 -193420.29 240000.00 T= 7672.42372881 K progress 26.1016949153 78 T -487946.06 -480028.94 -167917.12 160000.00 T= 7423.18644068 K progress 26.4406779661 79 T -510730.45 -570024.12 -180706.33 240000.00 T= 7373.33898305 K progress 26.7796610169 80 T -566752.07 -551314.89 -175437.17 160000.00 T= 7323.49152542 K progress 27.1186440678 81 R -559267.76 -542124.45 -177143.31 160000.00 T= 7273.6440678 K progress 27.4576271186 82 T -550958.85 -542864.26 -168094.58 160000.00 T= 7223.79661017 K progress 27.7966101695 83 T -568783.16 -572872.73 -195910.42 200000.00 T= 7173.94915254 K progress 28.1355932203 84 R -510383.74 -597098.63 -193285.11 280000.00 T= 7124.10169492 K progress 28.4745762712 85 T -459172.78 -599964.01 -179208.77 320000.00 T= 6974.55932203 K progress 28.813559322 86 T -512744.97 -534238.88 -178506.09 200000.00 T= 6775.16949153 K progress 29.1525423729 87 T -509667.70 -447888.64 -141779.06 80000.00 T= 6625.62711864 K progress 29.4915254237 88 R -449412.29 -411726.30 -117685.99 80000.00 T= 6525.93220339 K progress 29.8305084746 89 R -447850.67 -404395.95 -123454.72 80000.00 T= 6476.08474576 K progress 30.1694915254 90 T -329812.08 -338315.80 -111496.28 120000.00 T= 6326.54237288 K progress 30.5084745763 91 R -366687.93 -362855.38 -123832.55 120000.00 T= 6226.84745763 K progress 30.8474576271 92 R -309667.98 -325732.81 -103935.17 120000.00 T= 6177.0 K progress 31.186440678 93 R -392144.63 -380210.07 -131934.57 120000.00 T= 6127.15254237 K progress 31.5254237288 94 R -351144.81 -386303.01 -124841.80 160000.00 T= 6077.30508475 K progress 31.8644067797 95 R -374795.20 -370235.46 -124559.74 120000.00 T= 6027.45762712 K progress 32.2033898305 96 R -390737.19 -380248.87 -130488.32 120000.00 T= 5977.61016949 K progress 32.5423728814 97 T -304573.00 -326183.08 -98389.92 120000.00 T= 5927.76271186 K progress 32.8813559322 98 T -229836.68 -242684.64 -67152.04 80000.00 T= 5877.91525424 K progress 33.2203389831 99 T -212882.25 -227854.35 -65027.91 80000.00 T= 5778.22033898 K progress 33.5593220339 100 R -206576.56 -221520.95 -65055.61 80000.00 T= 5728.37288136 K progress 33.8983050847 101 R -225770.11 -236270.81 -69499.31 80000.00 T= 5678.52542373 K progress 34.2372881356 102 T -186745.85 -213302.97 -53442.88 80000.00 T= 5628.6779661 K progress 34.5762711864 103 R -185515.38 -217198.37 -48317.01 80000.00 T= 5528.98305085 K progress 34.9152542373 104 T -194753.81 -217737.51 -57016.30 80000.00 T= 5429.28813559 K progress 35.2542372881 105 R -231703.03 -248273.49 -63429.55 80000.00 T= 5279.74576271 K progress 35.593220339 106 R -204550.25 -229626.60 -54923.65 80000.00 T= 5229.89830508 K progress 35.9322033898 107 R -202178.33 -228772.89 -53405.44 80000.00 T= 5180.05084746 K progress 36.2711864407 108 T -198963.85 -218692.88 -60270.97 80000.00 T= 4930.81355932 K progress 36.6101694915 109 R -203705.48 -275590.73 -88114.75 160000.00 T= 4880.96610169 K progress 36.9491525424 110 T -249312.06 -299249.11 -110062.94 160000.00 T= 4831.11864407 K progress 37.2881355932 111 T -241697.05 -299061.58 -102635.46 160000.00 T= 4781.27118644 K progress 37.6271186441 112 R -259709.12 -348633.87 -111075.26 200000.00 T= 4581.88135593 K progress 37.9661016949 113 T -233577.89 -323536.44 -110041.46 200000.00 T= 4482.18644068 K progress 38.3050847458 114 R -288841.61 -362915.03 -125926.58 200000.00 T= 4432.33898305 K progress 38.6440677966 115 R -280989.59 -364808.70 -116180.89 200000.00 T= 4382.49152542 K progress 38.9830508475 116 T -258834.94 -330723.95 -128110.99 200000.00 T= 4282.79661017 K progress 39.3220338983 117 T -277304.62 -354625.71 -122678.92 200000.00 T= 3684.62711864 K progress 39.6610169492 118 T -242363.78 -323644.05 -118719.73 200000.00 T= 3634.77966102 K progress 40.0 119 R -262480.64 -313121.14 -109359.50 160000.00 T= 3535.08474576 K progress 40.3389830508 120 R -306624.60 -361369.88 -105254.73 160000.00 T= 3485.23728814 K progress 40.6779661017 121 T -324550.87 -338393.50 -106157.37 120000.00 T= 3385.54237288 K progress 41.0169491525 122 R -340241.61 -382011.09 -118230.51 160000.00 T= 3136.30508475 K progress 41.3559322034 123 T -403988.02 -428223.51 -135764.51 160000.00 T= 3086.45762712 K progress 41.6949152542 124 R -401121.87 -425163.19 -135958.68 160000.00 T= 3036.61016949 K progress 42.0338983051 125 T -433134.15 -487710.58 -145423.57 200000.00 T= 2587.98305085 K progress 42.3728813559 126 R -439349.76 -490533.04 -148816.72 200000.00 T= 2189.20338983 K progress 42.7118644068 127 R -438736.93 -494777.13 -143959.81 200000.00 T= 1391.6440678 K progress 43.0508474576 128 R -426919.18 -482959.37 -143959.81 200000.00 T= 1291.94915254 K progress 43.3898305085 129 T -487736.82 -476997.13 -170739.69 160000.00 T= 943.016949153 K progress 43.7288135593 130 R -487406.54 -476666.85 -170739.69 160000.00 T= 344.847457627 K progress 44.0677966102 Save no big msg save short traj msg save best.pdb msg save plot e_step.png