start - parameters: File name /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_19467/prot-na_19467.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/74938e81-6d39-4a9b-8512-1d4d330749e5//ref_struc/prot-na_19467/prot-na_19467.pdb Steps 295 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen 0 - 106411.99 -591265.40 -182322.62 880000.00 1 R -133661.85 -580970.71 -192691.13 640000.00 T= 14950.1525424 K progress 0.338983050847 2 T -247832.24 -558481.17 -169351.07 480000.00 T= 14601.220339 K progress 0.677966101695 3 T -166666.03 -497963.79 -148702.24 480000.00 T= 14451.6779661 K progress 1.01694915254 4 T -13929.28 -471000.05 -142929.24 600000.00 T= 14351.9830508 K progress 1.35593220339 5 R -48927.69 -463097.43 -145830.26 560000.00 T= 14302.1355932 K progress 1.69491525424 6 T -16000.48 -432683.74 -143316.74 560000.00 T= 14252.2881356 K progress 2.03389830508 7 R -27810.74 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-156055.14 360000.00 T= 13404.8813559 K progress 6.10169491525 19 T -275122.93 -546186.33 -168936.60 440000.00 T= 13355.0338983 K progress 6.4406779661 20 R -271636.10 -545275.19 -166360.91 440000.00 T= 13255.3389831 K progress 6.77966101695 21 R -289144.88 -526353.30 -162791.58 400000.00 T= 13105.7966102 K progress 7.1186440678 22 R -325327.30 -526378.61 -158948.69 360000.00 T= 13006.1016949 K progress 7.45762711864 23 T -335812.19 -569437.56 -166374.63 400000.00 T= 12906.4067797 K progress 7.79661016949 24 T -326166.36 -528276.62 -157889.75 360000.00 T= 12756.8644068 K progress 8.13559322034 25 R -360858.21 -460250.83 -140607.38 240000.00 T= 12707.0169492 K progress 8.47457627119 26 T -415159.47 -447350.36 -127809.11 160000.00 T= 12607.3220339 K progress 8.81355932203 27 R -397197.90 -448496.81 -108701.08 160000.00 T= 12507.6271186 K progress 9.15254237288 28 T -423700.04 -389036.99 -114663.05 80000.00 T= 12407.9322034 K progress 9.49152542373 29 T -411598.94 -481129.38 -130469.57 200000.00 T= 12358.0847458 K progress 9.83050847458 30 T -485752.00 -437905.94 -127846.06 80000.00 T= 12308.2372881 K progress 10.1694915254 31 T -410043.76 -469460.79 -140582.96 200000.00 T= 12158.6949153 K progress 10.5084745763 32 T -444817.37 -462334.64 -142482.72 160000.00 T= 12108.8474576 K progress 10.8474576271 33 T -413960.23 -457181.59 -116778.65 160000.00 T= 11959.3050847 K progress 11.186440678 34 R -396117.06 -440088.08 -116028.98 160000.00 T= 11859.6101695 K progress 11.5254237288 35 T -416475.00 -346055.21 -110419.79 40000.00 T= 11759.9152542 K progress 11.8644067797 36 R -414026.99 -343607.20 -110419.79 40000.00 T= 11710.0677966 K progress 12.2033898305 37 R -348179.48 -362334.07 -105845.41 120000.00 T= 11660.220339 K progress 12.5423728814 38 T -285056.96 -308191.10 -96865.86 120000.00 T= 11560.5254237 K progress 12.8813559322 39 T -285199.13 -287014.28 -78184.85 80000.00 T= 11510.6779661 K progress 13.2203389831 40 R -399667.14 -342241.82 -97425.31 40000.00 T= 11460.8305085 K progress 13.5593220339 41 T -298846.81 -339522.63 -79324.19 120000.00 T= 11311.2881356 K progress 13.8983050847 42 R -297334.39 -331959.90 -85374.49 120000.00 T= 11211.5932203 K progress 14.2372881356 43 T -237745.39 -293319.55 -64425.83 120000.00 T= 11161.7457627 K progress 14.5762711864 44 T -289852.95 -324324.97 -85527.99 120000.00 T= 11111.8983051 K progress 14.9152542373 45 R -305142.91 -333446.58 -91696.33 120000.00 T= 11062.0508475 K progress 15.2542372881 46 R -285871.70 -327250.34 -78621.36 120000.00 T= 11012.2033898 K progress 15.593220339 47 T -235421.66 -289078.04 -66343.62 120000.00 T= 10962.3559322 K progress 15.9322033898 48 R -245669.99 -286212.12 -79457.88 120000.00 T= 10912.5084746 K progress 16.2711864407 49 T -177343.07 -236465.07 -60878.00 120000.00 T= 10862.6610169 K progress 16.6101694915 50 T -115760.00 -189539.43 -46220.57 120000.00 T= 10812.8135593 K progress 16.9491525424 51 R -174929.48 -208709.28 -46220.19 80000.00 T= 10713.1186441 K progress 17.2881355932 52 T -131350.11 -173799.60 -37550.50 80000.00 T= 10663.2711864 K progress 17.6271186441 53 R -108536.56 -187885.51 -40651.05 120000.00 T= 10563.5762712 K progress 17.9661016949 54 R -145432.73 -214242.76 -51189.97 120000.00 T= 10513.7288136 K progress 18.3050847458 55 T -185193.00 -260473.54 -84719.46 160000.00 T= 10414.0338983 K progress 18.6440677966 56 R -183268.61 -264802.07 -78466.55 160000.00 T= 10214.6440678 K progress 18.9830508475 57 R -150568.09 -217560.89 -53007.20 120000.00 T= 10015.2542373 K progress 19.3220338983 58 T -5409.42 -142914.68 -22494.74 160000.00 T= 9965.40677966 K progress 19.6610169492 59 R -67293.20 -152021.98 -35271.22 120000.00 T= 9915.55932203 K progress 20.0 60 R 65378.04 -175303.13 -39318.83 280000.00 T= 9865.71186441 K progress 20.3389830508 61 T 92165.71 -153828.41 -34005.88 280000.00 T= 9815.86440678 K progress 20.6779661017 62 T -54666.74 -111540.73 -23126.01 80000.00 T= 9766.01694915 K progress 21.0169491525 63 T -89340.31 -104421.42 -24918.89 40000.00 T= 9666.3220339 K progress 21.3559322034 64 R -86953.36 -102034.46 -24918.89 40000.00 T= 9616.47457627 K progress 21.6949152542 65 R 95934.35 -112177.40 -31888.25 240000.00 T= 9566.62711864 K progress 22.0338983051 66 R -181925.99 -143441.77 -38484.21 0.00 T= 9516.77966102 K progress 22.3728813559 67 R -184677.87 -143255.15 -41422.72 0.00 T= 9417.08474576 K progress 22.7118644068 68 T -144608.43 -116975.49 -27632.94 0.00 T= 9367.23728814 K progress 23.0508474576 69 T -115924.29 -91325.14 -24599.15 0.00 T= 9317.38983051 K progress 23.3898305085 70 R -62796.40 -46780.08 -16016.32 0.00 T= 9267.54237288 K progress 23.7288135593 71 T -65280.35 -52100.38 -13179.97 0.00 T= 9217.69491525 K progress 24.0677966102 72 T -93868.29 -72191.85 -21676.44 0.00 T= 9167.84745763 K progress 24.406779661 73 T -99069.14 -74191.27 -24877.87 0.00 T= 9118.0 K progress 24.7457627119 74 T -156128.58 -116232.67 -39895.91 0.00 T= 9068.15254237 K progress 25.0847457627 75 T -109134.16 -78709.13 -30425.03 0.00 T= 9018.30508475 K progress 25.4237288136 76 T -101709.55 -77078.22 -24631.33 0.00 T= 8968.45762712 K progress 25.7627118644 77 T -99464.89 -74805.60 -24659.29 0.00 T= 8868.76271186 K progress 26.1016949153 78 T -110187.76 -83887.67 -26300.09 0.00 T= 8818.91525424 K progress 26.4406779661 79 T -179164.21 -139198.09 -39966.12 0.00 T= 8769.06779661 K progress 26.7796610169 80 R -122006.72 -92691.15 -29315.57 0.00 T= 8719.22033898 K progress 27.1186440678 81 T -127913.00 -98657.62 -29255.39 0.00 T= 8669.37288136 K progress 27.4576271186 82 T -146979.38 -116040.08 -30939.30 0.00 T= 8619.52542373 K progress 27.7966101695 83 R -132333.52 -104451.00 -27882.52 0.00 T= 8569.6779661 K progress 28.1355932203 84 R -114941.55 -88352.78 -26588.77 0.00 T= 8469.98305085 K progress 28.4745762712 85 R -132333.52 -104451.00 -27882.52 0.00 T= 8420.13559322 K progress 28.813559322 86 R -179473.41 -142560.01 -36913.41 0.00 T= 8370.28813559 K progress 29.1525423729 87 T -219170.39 -166326.61 -52843.78 0.00 T= 8320.44067797 K progress 29.4915254237 88 T -199859.20 -182799.25 -57059.95 40000.00 T= 8270.59322034 K progress 29.8305084746 89 T -207223.00 -157638.99 -49584.01 0.00 T= 8220.74576271 K progress 30.1694915254 90 T -186536.74 -148029.25 -38507.49 0.00 T= 8170.89830508 K progress 30.5084745763 91 T -191666.71 -142180.15 -49486.55 0.00 T= 8121.05084746 K progress 30.8474576271 92 R -236727.32 -179036.22 -57691.09 0.00 T= 8071.20338983 K progress 31.186440678 93 T -217347.91 -164683.99 -52663.92 0.00 T= 7971.50847458 K progress 31.5254237288 94 T -192609.82 -174353.43 -58256.39 40000.00 T= 7921.66101695 K progress 31.8644067797 95 R -244292.88 -184306.37 -59986.52 0.00 T= 7871.81355932 K progress 32.2033898305 96 T -222137.40 -170440.57 -51696.83 0.00 T= 7772.11864407 K progress 32.5423728814 97 R -223597.01 -170440.57 -53156.44 0.00 T= 7722.27118644 K progress 32.8813559322 98 T -189919.08 -146705.53 -43213.55 0.00 T= 7622.57627119 K progress 33.2203389831 99 R -195981.61 -152647.26 -43334.34 0.00 T= 7572.72881356 K progress 33.5593220339 100 R -127551.28 -99696.10 -27855.18 0.00 T= 7473.03389831 K progress 33.8983050847 101 T -151974.47 -115417.16 -36557.31 0.00 T= 7423.18644068 K progress 34.2372881356 102 R -165931.09 -127795.74 -38135.35 0.00 T= 7373.33898305 K progress 34.5762711864 103 R -191792.90 -177871.65 -53921.25 40000.00 T= 7323.49152542 K progress 34.9152542373 104 T -118202.70 -126727.72 -31474.98 40000.00 T= 7173.94915254 K progress 35.2542372881 105 R -125887.89 -96631.65 -29256.24 0.00 T= 7024.40677966 K progress 35.593220339 106 T -151476.54 -111704.41 -39772.14 0.00 T= 6974.55932203 K progress 35.9322033898 107 R -216292.10 -162476.46 -53815.64 0.00 T= 6924.71186441 K progress 36.2711864407 108 T -226269.40 -170870.45 -55398.95 0.00 T= 6874.86440678 K progress 36.6101694915 109 T -179631.74 -142521.56 -37110.17 0.00 T= 6825.01694915 K progress 36.9491525424 110 T -213981.12 -165934.66 -48046.46 0.00 T= 6775.16949153 K progress 37.2881355932 111 R -212497.18 -164450.72 -48046.46 0.00 T= 6675.47457627 K progress 37.6271186441 112 T -236999.26 -178951.16 -58048.10 0.00 T= 6625.62711864 K progress 37.9661016949 113 T -186231.35 -169536.18 -56695.17 40000.00 T= 6525.93220339 K progress 38.3050847458 114 T -304451.33 -258260.85 -86190.49 40000.00 T= 6476.08474576 K progress 38.6440677966 115 T -252937.82 -253465.23 -79472.59 80000.00 T= 6276.69491525 K progress 38.9830508475 116 T -213655.83 -251845.49 -81810.34 120000.00 T= 6127.15254237 K progress 39.3220338983 117 R -114593.43 -216736.48 -57856.95 160000.00 T= 6077.30508475 K progress 39.6610169492 118 R -265851.00 -264655.66 -81195.34 80000.00 T= 5828.06779661 K progress 40.0 119 T -189687.35 -287422.42 -102264.92 200000.00 T= 5778.22033898 K progress 40.3389830508 120 T -175855.69 -281584.51 -94271.18 200000.00 T= 5628.6779661 K progress 40.6779661017 121 R -240815.30 -309080.00 -91735.29 160000.00 T= 5528.98305085 K progress 41.0169491525 122 T -270491.24 -303609.22 -86882.02 120000.00 T= 5479.13559322 K progress 41.3559322034 123 T -263025.64 -303444.80 -79580.85 120000.00 T= 5379.44067797 K progress 41.6949152542 124 T -278147.52 -304510.80 -93636.72 120000.00 T= 4631.72881356 K progress 42.0338983051 125 R -278357.07 -304601.06 -93756.01 120000.00 T= 4432.33898305 K progress 42.3728813559 126 T -251563.42 -255444.21 -76119.21 80000.00 T= 4133.25423729 K progress 42.7118644068 127 T -255973.60 -252871.45 -83102.15 80000.00 T= 4033.55932203 K progress 43.0508474576 128 T -247319.93 -289377.97 -77941.96 120000.00 T= 3884.01694915 K progress 43.3898305085 129 R -194884.29 -246712.56 -68171.73 120000.00 T= 3584.93220339 K progress 43.7288135593 130 R -197362.30 -177525.08 -59837.22 40000.00 T= 3535.08474576 K progress 44.0677966102 131 T -295442.73 -249063.26 -86379.47 40000.00 T= 3485.23728814 K progress 44.406779661 132 T -353890.23 -259265.52 -94624.71 0.00 T= 3435.38983051 K progress 44.7457627119 133 T -300987.75 -220851.97 -80135.78 0.00 T= 3385.54237288 K progress 45.0847457627 134 R -328432.32 -248565.35 -79866.97 0.00 T= 3335.69491525 K progress 45.4237288136 135 T -328579.17 -279412.17 -89167.00 40000.00 T= 3285.84745763 K progress 45.7627118644 136 T -318187.92 -265505.81 -92682.10 40000.00 T= 3186.15254237 K progress 46.1016949153 137 R -318087.87 -265405.77 -92682.10 40000.00 T= 3136.30508475 K progress 46.4406779661 138 T -308993.73 -318055.94 -110937.80 120000.00 T= 2986.76271186 K progress 46.7796610169 139 T -301222.45 -287748.89 -93473.56 80000.00 T= 2887.06779661 K progress 47.1186440678 140 R -318968.90 -303972.11 -94996.79 80000.00 T= 2837.22033898 K progress 47.4576271186 141 R -343611.73 -292045.42 -91566.31 40000.00 T= 2787.37288136 K progress 47.7966101695 142 T -338822.84 -334183.38 -124639.46 120000.00 T= 2737.52542373 K progress 48.1355932203 143 R -356766.40 -353506.03 -123260.37 120000.00 T= 2538.13559322 K progress 48.4745762712 144 R -402069.53 -333347.91 -108721.61 40000.00 T= 2288.89830508 K progress 48.813559322 145 R -387536.30 -314948.39 -112587.91 40000.00 T= 1989.81355932 K progress 49.1525423729 146 R -394455.69 -326895.70 -107559.99 40000.00 T= 1740.57627119 K progress 49.4915254237 147 T -366884.21 -293421.76 -113462.45 40000.00 T= 1640.88135593 K progress 49.8305084746 148 T -422099.51 -316780.62 -105318.89 0.00 T= 1541.18644068 K progress 50.1694915254 149 T -422654.35 -345578.89 -117075.46 40000.00 T= 1341.79661017 K progress 50.5084745763 150 T -421806.94 -347394.65 -114412.28 40000.00 T= 943.016949153 K progress 50.8474576271 151 R -419171.57 -344663.50 -114508.07 40000.00 T= 494.389830509 K progress 51.186440678 152 T -421836.32 -346321.71 -115514.62 40000.00 T= 444.542372881 K progress 51.5254237288 Save no big msg save short traj msg save best.pdb msg save plot e_step.png