2026-07-27 20:21:12,702 INFO - 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 2026-07-27 20:21:13,464 INFO - step #1 R -186895.40 -646947.97 -179947.43 640000.00 T= 14985.30 K 2026-07-27 20:21:13,706 INFO - step #2 R -351629.87 -613868.47 -177761.41 440000.00 T= 14955.89 K 2026-07-27 20:21:13,853 INFO - step #3 T -380057.27 -639975.01 -180082.26 440000.00 T= 14941.18 K 2026-07-27 20:21:14,002 INFO - step #4 R -377645.13 -637709.97 -179935.16 440000.00 T= 14926.48 K 2026-07-27 20:21:14,148 INFO - step #5 T -420197.98 -642634.21 -177563.77 400000.00 T= 14911.77 K 2026-07-27 20:21:14,293 INFO - step #6 R -331153.99 -608726.46 -162427.54 440000.00 T= 14897.07 K 2026-07-27 20:21:14,503 INFO - step #7 T -231139.61 -589177.67 -161961.94 520000.00 T= 14882.36 K 2026-07-27 20:21:14,651 INFO - step #8 R -304576.28 -629505.12 -155071.16 480000.00 T= 14867.66 K 2026-07-27 20:21:14,798 INFO - step #9 T -303119.02 -621794.37 -161324.65 480000.00 T= 14852.95 K 2026-07-27 20:21:15,043 INFO - step #10 R -302928.52 -621603.87 -161324.65 480000.00 T= 14823.54 K 2026-07-27 20:21:15,190 INFO - step #11 R -301630.92 -621603.87 -160027.05 480000.00 T= 14808.84 K 2026-07-27 20:21:15,430 INFO - step #12 T -338346.56 -626313.86 -152032.70 440000.00 T= 14779.43 K 2026-07-27 20:21:15,677 INFO - step #13 R -423442.40 -681820.99 -181621.40 440000.00 T= 14750.02 K 2026-07-27 20:21:15,930 INFO - step #14 T -533735.53 -769480.50 -204255.03 440000.00 T= 14735.31 K 2026-07-27 20:21:16,278 INFO - step #15 T -397384.81 -665134.07 -172250.74 440000.00 T= 14691.20 K 2026-07-27 20:21:16,431 INFO - step #16 T -498344.79 -745826.39 -192518.40 440000.00 T= 14676.49 K 2026-07-27 20:21:16,785 INFO - step #17 R -476295.64 -826359.24 -209936.40 560000.00 T= 14632.38 K 2026-07-27 20:21:17,044 INFO - step #18 R -262803.74 -840244.81 -222558.93 800000.00 T= 14602.97 K 2026-07-27 20:21:17,417 INFO - step #19 T -339134.49 -1024701.65 -274432.83 960000.00 T= 14558.85 K 2026-07-27 20:21:17,583 INFO - step #20 T -261046.37 -1029115.77 -271930.60 1040000.00 T= 14544.15 K 2026-07-27 20:21:18,097 INFO - step #21 R -162231.33 -968728.59 -273502.74 1080000.00 T= 14500.03 K 2026-07-27 20:21:18,363 INFO - step #22 R -408380.20 -1005383.95 -282996.24 880000.00 T= 14470.62 K 2026-07-27 20:21:18,538 INFO - step #23 R -526719.98 -1067434.74 -299285.24 840000.00 T= 14455.92 K 2026-07-27 20:21:18,809 INFO - step #24 R -638182.64 -991662.50 -286520.13 640000.00 T= 14426.51 K 2026-07-27 20:21:19,178 INFO - step #25 T -674507.58 -932610.38 -261897.19 520000.00 T= 14382.39 K 2026-07-27 20:21:19,440 INFO - step #26 T -747851.41 -996458.63 -271392.78 520000.00 T= 14352.98 K 2026-07-27 20:21:20,002 INFO - step #27 T -644745.21 -1035627.55 -289117.67 680000.00 T= 14308.87 K 2026-07-27 20:21:20,166 INFO - step #28 T -747052.70 -993854.04 -273198.66 520000.00 T= 14294.16 K 2026-07-27 20:21:20,551 INFO - step #29 T -689973.00 -1007795.29 -282177.71 600000.00 T= 14250.05 K 2026-07-27 20:21:20,821 INFO - step #30 R -689403.88 -1006202.78 -283201.10 600000.00 T= 14220.64 K 2026-07-27 20:21:21,203 INFO - step #31 R -636204.89 -1001675.71 -274529.18 640000.00 T= 14176.52 K 2026-07-27 20:21:22,017 INFO - step #32 R -580482.85 -1121525.96 -298956.89 840000.00 T= 14073.59 K 2026-07-27 20:21:22,287 INFO - step #33 T -610384.45 -1012463.32 -277921.13 680000.00 T= 14044.18 K 2026-07-27 20:21:22,880 INFO - step #34 R -445809.60 -849899.56 -235910.04 640000.00 T= 14000.06 K 2026-07-27 20:21:23,143 INFO - step #35 R -438562.06 -875332.31 -243229.75 680000.00 T= 13970.65 K 2026-07-27 20:21:23,299 INFO - step #36 T -449636.38 -843236.13 -246400.25 640000.00 T= 13955.95 K 2026-07-27 20:21:24,067 INFO - step #37 T -401247.45 -868154.40 -253093.05 720000.00 T= 13853.01 K 2026-07-27 20:21:24,226 INFO - step #38 T -610506.61 -879813.01 -250693.60 520000.00 T= 13838.31 K 2026-07-27 20:21:24,384 INFO - step #39 T -601945.42 -884554.41 -237391.01 520000.00 T= 13823.60 K 2026-07-27 20:21:24,542 INFO - step #40 T -513588.54 -902380.12 -251208.42 640000.00 T= 13808.90 K 2026-07-27 20:21:24,961 INFO - step #41 R -555280.54 -997233.70 -278046.84 720000.00 T= 13794.19 K 2026-07-27 20:21:25,125 INFO - step #42 T -591226.23 -1005473.21 -265753.02 680000.00 T= 13779.49 K 2026-07-27 20:21:25,289 INFO - step #43 T -439076.73 -1016438.83 -262637.90 840000.00 T= 13764.78 K 2026-07-27 20:21:25,454 INFO - step #44 T -332720.67 -948918.00 -263802.67 880000.00 T= 13750.08 K 2026-07-27 20:21:25,616 INFO - step #45 R -383077.26 -891821.77 -251255.49 760000.00 T= 13735.37 K 2026-07-27 20:21:25,779 INFO - step #46 T -588142.80 -1001114.61 -307028.20 720000.00 T= 13720.67 K 2026-07-27 20:21:25,954 INFO - step #47 R -659281.57 -1004710.91 -294570.66 640000.00 T= 13705.96 K 2026-07-27 20:21:26,767 INFO - step #48 R -652787.44 -997803.97 -294983.47 640000.00 T= 13603.03 K 2026-07-27 20:21:28,115 INFO - step #49 T -377447.73 -917132.52 -260315.21 800000.00 T= 13426.57 K 2026-07-27 20:21:28,276 INFO - step #50 T -557395.59 -971054.68 -266340.90 680000.00 T= 13411.86 K 2026-07-27 20:21:28,748 INFO - step #51 R -554181.24 -847668.06 -226513.18 520000.00 T= 13397.16 K 2026-07-27 20:21:28,905 INFO - step #52 R -552680.79 -846167.60 -226513.18 520000.00 T= 13382.45 K 2026-07-27 20:21:29,063 INFO - step #53 T -575908.16 -867839.88 -228068.28 520000.00 T= 13367.75 K 2026-07-27 20:21:29,223 INFO - step #54 T -458237.06 -872024.38 -226212.69 640000.00 T= 13353.04 K 2026-07-27 20:21:29,385 INFO - step #55 T -623205.51 -866377.23 -236828.28 480000.00 T= 13338.34 K 2026-07-27 20:21:29,546 INFO - step #56 T -567106.82 -891634.50 -235472.32 560000.00 T= 13323.63 K 2026-07-27 20:21:29,915 INFO - step #57 R -590344.61 -881910.64 -228433.97 520000.00 T= 13279.52 K 2026-07-27 20:21:30,283 INFO - step #58 T -601418.25 -846584.85 -234833.40 480000.00 T= 13235.40 K 2026-07-27 20:21:30,446 INFO - step #59 R -523426.38 -943260.58 -260165.80 680000.00 T= 13220.70 K 2026-07-27 20:21:30,714 INFO - step #60 R -669532.63 -932583.80 -256948.83 520000.00 T= 13191.29 K 2026-07-27 20:21:31,295 INFO - step #61 R -651290.56 -964312.77 -286977.79 600000.00 T= 13117.76 K 2026-07-27 20:21:32,172 INFO - step #62 T -391027.22 -866582.44 -244444.78 720000.00 T= 13058.94 K 2026-07-27 20:21:32,449 INFO - step #63 R -422706.60 -915727.99 -266978.61 760000.00 T= 13029.53 K 2026-07-27 20:21:32,719 INFO - step #64 T -615736.82 -975198.55 -280538.27 640000.00 T= 13000.12 K 2026-07-27 20:21:32,987 INFO - step #65 T -435458.02 -922994.03 -272463.98 760000.00 T= 12970.71 K 2026-07-27 20:21:33,261 INFO - step #66 T -563769.42 -928857.72 -274911.69 640000.00 T= 12941.30 K 2026-07-27 20:21:33,535 INFO - step #67 T -457792.37 -877150.61 -260641.76 680000.00 T= 12911.89 K 2026-07-27 20:21:33,696 INFO - step #68 R -264254.61 -781159.71 -243094.90 760000.00 T= 12897.19 K 2026-07-27 20:21:34,071 INFO - step #69 T -347810.45 -728609.68 -219200.77 600000.00 T= 12853.07 K 2026-07-27 20:21:34,644 INFO - step #70 R -342428.09 -728786.15 -213641.94 600000.00 T= 12779.55 K 2026-07-27 20:21:35,305 INFO - step #71 R -342428.09 -728786.15 -213641.94 600000.00 T= 12691.32 K 2026-07-27 20:21:35,667 INFO - step #72 R -265409.45 -701151.67 -204257.78 640000.00 T= 12647.20 K 2026-07-27 20:21:35,923 INFO - step #73 R -182022.38 -728771.91 -213250.47 760000.00 T= 12617.79 K 2026-07-27 20:21:36,076 INFO - step #74 R -340518.92 -730693.60 -209825.31 600000.00 T= 12603.09 K 2026-07-27 20:21:36,432 INFO - step #75 R -339648.15 -722202.94 -217445.22 600000.00 T= 12558.97 K 2026-07-27 20:21:37,157 INFO - step #76 R -283984.78 -713495.17 -210489.61 640000.00 T= 12529.56 K 2026-07-27 20:21:37,319 INFO - step #77 T -355164.67 -775923.50 -219241.17 640000.00 T= 12514.86 K 2026-07-27 20:21:37,479 INFO - step #78 R -353692.72 -809465.78 -224226.94 680000.00 T= 12500.15 K 2026-07-27 20:21:37,640 INFO - step #79 T -592673.80 -836747.28 -235926.52 480000.00 T= 12485.45 K 2026-07-27 20:21:37,799 INFO - step #80 T -459627.66 -854743.57 -244884.09 640000.00 T= 12470.74 K 2026-07-27 20:21:38,273 INFO - step #81 R -401779.58 -938554.98 -263224.60 800000.00 T= 12411.92 K 2026-07-27 20:21:38,450 INFO - step #82 T -641358.32 -962159.82 -279198.50 600000.00 T= 12397.22 K 2026-07-27 20:21:38,616 INFO - step #83 T -541809.63 -995391.29 -266418.34 720000.00 T= 12382.51 K 2026-07-27 20:21:38,808 INFO - step #84 T -325503.76 -883196.29 -242307.47 800000.00 T= 12367.81 K 2026-07-27 20:21:38,971 INFO - step #85 T -352649.61 -1006735.04 -305914.57 960000.00 T= 12353.10 K 2026-07-27 20:21:39,135 INFO - step #86 T -289952.61 -1056885.12 -313067.49 1080000.00 T= 12338.40 K 2026-07-27 20:21:39,522 INFO - step #87 R -283480.99 -1108923.97 -334557.02 1160000.00 T= 12294.28 K 2026-07-27 20:21:39,805 INFO - step #88 R -382277.83 -1082544.67 -339733.16 1040000.00 T= 12264.87 K 2026-07-27 20:21:40,303 INFO - step #89 T -202415.25 -999562.40 -282852.85 1080000.00 T= 12206.05 K 2026-07-27 20:21:40,574 INFO - step #90 T -301130.53 -950813.66 -270316.86 920000.00 T= 12176.64 K 2026-07-27 20:21:40,844 INFO - step #91 T -430529.21 -982097.56 -288431.65 840000.00 T= 12147.23 K 2026-07-27 20:21:41,566 INFO - step #92 R -235194.73 -871608.76 -243585.97 880000.00 T= 12132.53 K 2026-07-27 20:21:41,733 INFO - step #93 T -357134.15 -899169.96 -257964.19 800000.00 T= 12117.82 K 2026-07-27 20:21:42,010 INFO - step #94 T -601895.36 -1003959.97 -277935.39 680000.00 T= 12088.41 K 2026-07-27 20:21:42,179 INFO - step #95 T -533252.88 -1099748.33 -313504.56 880000.00 T= 12073.71 K 2026-07-27 20:21:42,344 INFO - step #96 R -477104.97 -1026296.63 -290808.34 840000.00 T= 12059.00 K 2026-07-27 20:21:42,512 INFO - step #97 R -408254.53 -994507.38 -293747.15 880000.00 T= 12044.30 K 2026-07-27 20:21:42,674 INFO - step #98 T -305722.47 -954335.67 -271386.80 920000.00 T= 12029.59 K 2026-07-27 20:21:42,834 INFO - step #99 T -273333.01 -822334.27 -250998.74 800000.00 T= 12014.89 K 2026-07-27 20:21:43,100 INFO - step #100 R -93972.27 -755154.83 -218817.44 880000.00 T= 11985.48 K 2026-07-27 20:21:43,260 INFO - step #101 R -391152.00 -762066.93 -229085.07 600000.00 T= 11970.77 K 2026-07-27 20:21:43,727 INFO - step #102 T -401555.96 -774344.55 -227211.41 600000.00 T= 11911.95 K 2026-07-27 20:21:44,302 INFO - step #103 T -161957.50 -776118.91 -225838.59 840000.00 T= 11838.43 K 2026-07-27 20:21:44,466 INFO - step #104 R -361302.41 -895292.04 -266010.38 800000.00 T= 11823.72 K 2026-07-27 20:21:44,733 INFO - step #105 T -394420.51 -855518.91 -258901.60 720000.00 T= 11794.31 K 2026-07-27 20:21:44,896 INFO - step #106 R -400434.06 -862781.90 -257652.16 720000.00 T= 11779.61 K 2026-07-27 20:21:45,265 INFO - step #107 T -400421.05 -868461.55 -251959.50 720000.00 T= 11735.49 K 2026-07-27 20:21:45,757 INFO - step #108 R -300374.33 -787469.76 -232904.57 720000.00 T= 11676.67 K 2026-07-27 20:21:45,909 INFO - step #109 R -262897.79 -676703.80 -186194.00 600000.00 T= 11661.97 K 2026-07-27 20:21:46,066 INFO - step #110 T -216552.74 -752109.43 -224443.30 760000.00 T= 11647.26 K 2026-07-27 20:21:46,316 INFO - step #111 T -366395.59 -713543.88 -212851.71 560000.00 T= 11617.85 K 2026-07-27 20:21:47,253 INFO - step #112 T -257807.99 -658160.73 -199647.26 600000.00 T= 11588.44 K 2026-07-27 20:21:47,529 INFO - step #113 R -196582.00 -734179.85 -222402.15 760000.00 T= 11559.03 K 2026-07-27 20:21:47,796 INFO - step #114 T -329465.62 -800961.55 -248504.07 720000.00 T= 11529.62 K 2026-07-27 20:21:49,012 INFO - step #115 R -299537.66 -782815.31 -236722.35 720000.00 T= 11367.87 K 2026-07-27 20:21:49,174 INFO - step #116 R -282891.88 -830960.72 -251931.16 800000.00 T= 11353.16 K 2026-07-27 20:21:49,546 INFO - step #117 T -475054.91 -831086.48 -243968.43 600000.00 T= 11309.05 K 2026-07-27 20:21:50,024 INFO - step #118 R -346682.93 -846988.01 -259694.91 760000.00 T= 11250.23 K 2026-07-27 20:21:50,184 INFO - step #119 T -338693.53 -773472.86 -245220.67 680000.00 T= 11235.52 K 2026-07-27 20:21:50,447 INFO - step #120 R -364234.90 -747402.52 -216832.37 600000.00 T= 11206.11 K 2026-07-27 20:21:50,604 INFO - step #121 T -228970.31 -765809.84 -223160.47 760000.00 T= 11191.41 K 2026-07-27 20:21:50,764 INFO - step #122 T -655985.61 -813080.25 -242905.36 400000.00 T= 11176.70 K 2026-07-27 20:21:51,328 INFO - step #123 R -678255.67 -832043.92 -246211.75 400000.00 T= 11103.18 K 2026-07-27 20:21:51,698 INFO - step #124 R -439310.50 -771545.76 -227764.73 560000.00 T= 11059.06 K 2026-07-27 20:21:51,950 INFO - step #125 T -419521.83 -719124.46 -220397.37 520000.00 T= 11029.65 K 2026-07-27 20:21:52,102 INFO - step #126 T -419699.44 -738684.55 -201014.89 520000.00 T= 11014.95 K 2026-07-27 20:21:52,255 INFO - step #127 T -452365.52 -754623.37 -217742.15 520000.00 T= 11000.24 K 2026-07-27 20:21:52,410 INFO - step #128 T -360884.27 -767253.12 -233631.14 640000.00 T= 10985.54 K 2026-07-27 20:21:52,565 INFO - step #129 T -305971.80 -697065.81 -208905.99 600000.00 T= 10970.83 K 2026-07-27 20:21:52,716 INFO - step #130 T -477391.39 -752556.33 -204835.06 480000.00 T= 10956.13 K 2026-07-27 20:21:53,253 INFO - step #131 R -511409.73 -775957.23 -215452.51 480000.00 T= 10882.60 K 2026-07-27 20:21:53,408 INFO - step #132 R -460254.81 -803076.75 -217178.06 560000.00 T= 10867.90 K 2026-07-27 20:21:53,565 INFO - step #133 R -507895.22 -757787.03 -230108.19 480000.00 T= 10853.19 K 2026-07-27 20:21:54,016 INFO - step #134 R -508836.71 -764740.78 -224095.93 480000.00 T= 10794.37 K 2026-07-27 20:21:54,986 INFO - step #135 T -417180.72 -749013.94 -228166.77 560000.00 T= 10779.67 K 2026-07-27 20:21:55,367 INFO - step #136 T -464185.77 -795945.87 -228239.90 560000.00 T= 10735.55 K 2026-07-27 20:21:55,732 INFO - step #137 R -466032.33 -796557.09 -229475.25 560000.00 T= 10691.44 K 2026-07-27 20:21:55,996 INFO - step #138 R -407754.75 -870144.88 -257609.87 720000.00 T= 10662.03 K 2026-07-27 20:21:56,255 INFO - step #139 R -508723.90 -798361.22 -230362.68 520000.00 T= 10632.62 K 2026-07-27 20:21:56,413 INFO - step #140 T -593357.64 -723203.19 -230154.45 360000.00 T= 10617.91 K 2026-07-27 20:21:56,883 INFO - step #141 T -331702.66 -809873.97 -241828.69 720000.00 T= 10559.09 K 2026-07-27 20:21:57,041 INFO - step #142 R -397632.01 -886693.32 -270938.68 760000.00 T= 10544.39 K 2026-07-27 20:21:57,199 INFO - step #143 T -534179.07 -875388.40 -258790.67 600000.00 T= 10529.68 K 2026-07-27 20:21:57,358 INFO - step #144 R -490530.89 -845526.15 -245004.74 600000.00 T= 10514.98 K 2026-07-27 20:21:57,517 INFO - step #145 R -509186.13 -851842.12 -257344.01 600000.00 T= 10500.27 K 2026-07-27 20:21:57,679 INFO - step #146 R -491990.66 -847330.04 -244660.62 600000.00 T= 10485.57 K 2026-07-27 20:21:57,837 INFO - step #147 T -397927.51 -806219.06 -231708.45 640000.00 T= 10470.86 K 2026-07-27 20:21:57,993 INFO - step #148 T -431766.91 -717856.63 -193910.29 480000.00 T= 10456.16 K 2026-07-27 20:21:58,464 INFO - step #149 R -399496.81 -775182.41 -224314.40 600000.00 T= 10397.34 K 2026-07-27 20:21:58,622 INFO - step #150 R -351228.74 -684021.93 -187206.81 520000.00 T= 10382.63 K 2026-07-27 20:21:58,781 INFO - step #151 T -499775.74 -782060.44 -197715.30 480000.00 T= 10367.93 K 2026-07-27 20:21:59,555 INFO - step #152 T -527660.85 -896857.20 -230803.66 600000.00 T= 10264.99 K 2026-07-27 20:21:59,712 INFO - step #153 R -515791.56 -785990.02 -209801.54 480000.00 T= 10250.29 K 2026-07-27 20:21:59,974 INFO - step #154 R -369359.81 -797229.29 -212130.52 640000.00 T= 10220.88 K 2026-07-27 20:22:00,131 INFO - step #155 R -386464.81 -814283.37 -212181.44 640000.00 T= 10206.17 K 2026-07-27 20:22:00,291 INFO - step #156 R -507484.74 -871433.21 -236051.53 600000.00 T= 10191.47 K 2026-07-27 20:22:00,450 INFO - step #157 R -589805.70 -879277.50 -230528.20 520000.00 T= 10176.76 K 2026-07-27 20:22:00,693 INFO - step #158 R -617893.02 -840549.37 -217343.66 440000.00 T= 10162.06 K 2026-07-27 20:22:00,858 INFO - step #159 R -588996.73 -882037.26 -226959.47 520000.00 T= 10147.35 K 2026-07-27 20:22:01,332 INFO - step #160 T -291930.31 -850074.94 -241855.37 800000.00 T= 10088.53 K 2026-07-27 20:22:01,495 INFO - step #161 R -404289.17 -830812.81 -213476.36 640000.00 T= 10073.83 K 2026-07-27 20:22:01,757 INFO - step #162 T -536414.11 -888150.35 -248263.76 600000.00 T= 10044.42 K 2026-07-27 20:22:03,140 INFO - step #163 R -559626.61 -980424.99 -259201.61 680000.00 T= 10000.30 K 2026-07-27 20:22:03,315 INFO - step #164 R -548412.02 -898550.48 -249861.54 600000.00 T= 9985.60 K 2026-07-27 20:22:03,712 INFO - step #165 R -583005.43 -866380.56 -236624.87 520000.00 T= 9941.48 K 2026-07-27 20:22:03,984 INFO - step #166 T -592860.94 -894854.57 -258006.37 560000.00 T= 9912.07 K 2026-07-27 20:22:05,122 INFO - step #167 R -619686.59 -957258.53 -262428.06 600000.00 T= 9765.02 K 2026-07-27 20:22:05,290 INFO - step #168 T -639046.18 -967771.53 -271274.65 600000.00 T= 9750.32 K 2026-07-27 20:22:05,576 INFO - step #169 T -635063.21 -978092.62 -256970.59 600000.00 T= 9720.91 K 2026-07-27 20:22:05,742 INFO - step #170 R -576326.45 -904652.59 -231673.86 560000.00 T= 9706.20 K 2026-07-27 20:22:06,233 INFO - step #171 R -348481.99 -850803.58 -217678.41 720000.00 T= 9647.38 K 2026-07-27 20:22:06,404 INFO - step #172 R -374919.61 -797905.81 -217013.80 640000.00 T= 9632.68 K 2026-07-27 20:22:06,578 INFO - step #173 R -404476.31 -856204.17 -228272.14 680000.00 T= 9617.97 K 2026-07-27 20:22:06,745 INFO - step #174 T -503239.21 -888838.11 -254401.10 640000.00 T= 9603.27 K 2026-07-27 20:22:07,018 INFO - step #175 R -757234.73 -1026561.39 -290673.34 560000.00 T= 9573.86 K 2026-07-27 20:22:07,966 INFO - step #176 R -903612.23 -1087262.86 -296349.38 480000.00 T= 9456.22 K 2026-07-27 20:22:08,920 INFO - step #177 R -929274.16 -1114279.58 -294994.58 480000.00 T= 9338.58 K 2026-07-27 20:22:12,713 INFO - step #178 R -907473.79 -1091080.29 -296393.50 480000.00 T= 8853.31 K 2026-07-27 20:22:13,436 INFO - step #179 R -915154.48 -1101040.63 -294113.85 480000.00 T= 8765.08 K 2026-07-27 20:22:14,477 INFO - step #180 R -800173.62 -1002798.21 -277375.41 480000.00 T= 8632.74 K 2026-07-27 20:22:14,982 INFO - step #181 R -815342.38 -1010659.74 -284682.64 480000.00 T= 8573.92 K 2026-07-27 20:22:15,694 INFO - step #182 R -730821.81 -970497.29 -280324.53 520000.00 T= 8485.69 K 2026-07-27 20:22:17,156 INFO - step #183 T -778435.46 -987423.33 -271012.13 480000.00 T= 8294.52 K 2026-07-27 20:22:17,422 INFO - step #184 R -724148.02 -911486.30 -252661.71 440000.00 T= 8265.11 K 2026-07-27 20:22:17,896 INFO - step #185 T -709642.33 -920337.78 -269304.55 480000.00 T= 8206.29 K 2026-07-27 20:22:18,054 INFO - step #186 R -821072.73 -953128.01 -267944.72 400000.00 T= 8191.59 K 2026-07-27 20:22:20,517 INFO - step #187 R -753165.25 -932044.55 -261120.70 440000.00 T= 7868.08 K 2026-07-27 20:22:20,681 INFO - step #188 R -729118.74 -946945.72 -262173.02 480000.00 T= 7853.37 K 2026-07-27 20:22:21,049 INFO - step #189 T -512231.24 -938151.87 -254079.37 680000.00 T= 7809.26 K 2026-07-27 20:22:22,681 INFO - step #190 R -632710.95 -1030865.63 -281845.33 680000.00 T= 7765.14 K 2026-07-27 20:22:22,979 INFO - step #191 R -676539.01 -941431.12 -255107.89 520000.00 T= 7735.73 K 2026-07-27 20:22:23,510 INFO - step #192 T -622843.84 -944387.10 -278456.74 600000.00 T= 7676.91 K 2026-07-27 20:22:23,682 INFO - step #193 R -770361.55 -1054978.63 -275382.91 560000.00 T= 7662.21 K 2026-07-27 20:22:24,404 INFO - step #194 T -777824.79 -985083.77 -272741.02 480000.00 T= 7573.98 K 2026-07-27 20:22:24,903 INFO - step #195 R -751528.06 -964153.09 -267374.97 480000.00 T= 7515.16 K 2026-07-27 20:22:25,393 INFO - step #196 R -633407.35 -1036761.62 -276645.73 680000.00 T= 7456.34 K 2026-07-27 20:22:26,017 INFO - step #197 T -621429.02 -1074818.45 -306610.57 760000.00 T= 7382.81 K 2026-07-27 20:22:26,182 INFO - step #198 T -606647.58 -999493.80 -287153.79 680000.00 T= 7368.11 K 2026-07-27 20:22:26,345 INFO - step #199 T -643881.47 -960618.00 -283263.47 600000.00 T= 7353.40 K 2026-07-27 20:22:26,843 INFO - step #200 R -879617.46 -1002586.08 -277031.39 400000.00 T= 7294.58 K 2026-07-27 20:22:29,686 INFO - step #201 R -854895.13 -986617.20 -268277.93 400000.00 T= 7221.06 K 2026-07-27 20:22:30,306 INFO - step #202 T -838847.04 -965422.38 -273424.67 400000.00 T= 7147.53 K 2026-07-27 20:22:30,612 INFO - step #203 R -807723.51 -985596.45 -262127.06 440000.00 T= 7118.12 K 2026-07-27 20:22:31,104 INFO - step #204 R -808121.12 -945281.51 -262839.61 400000.00 T= 7059.30 K 2026-07-27 20:22:31,598 INFO - step #205 R -808693.08 -945853.47 -262839.61 400000.00 T= 7000.48 K 2026-07-27 20:22:32,729 INFO - step #206 T -811980.35 -971227.91 -280752.43 440000.00 T= 6853.43 K 2026-07-27 20:22:33,333 INFO - step #207 T -769964.65 -942238.62 -267726.03 440000.00 T= 6779.91 K 2026-07-27 20:22:34,247 INFO - step #208 T -674476.98 -942752.91 -251724.07 520000.00 T= 6662.27 K 2026-07-27 20:22:34,518 INFO - step #209 T -720197.07 -953212.34 -246984.73 480000.00 T= 6632.86 K 2026-07-27 20:22:34,682 INFO - step #210 R -775311.06 -1002108.30 -253202.76 480000.00 T= 6618.15 K 2026-07-27 20:22:35,267 INFO - step #211 R -640053.76 -886123.77 -233929.99 480000.00 T= 6544.63 K 2026-07-27 20:22:35,554 INFO - step #212 T -653302.13 -928160.85 -245141.27 520000.00 T= 6515.22 K 2026-07-27 20:22:35,825 INFO - step #213 T -674184.41 -937104.53 -257079.88 520000.00 T= 6485.81 K 2026-07-27 20:22:36,000 INFO - step #214 T -659546.44 -867562.84 -231983.60 440000.00 T= 6471.10 K 2026-07-27 20:22:37,334 INFO - step #215 T -564403.78 -889964.92 -234438.86 560000.00 T= 6294.64 K 2026-07-27 20:22:37,495 INFO - step #216 R -568693.60 -892785.61 -235907.99 560000.00 T= 6279.94 K 2026-07-27 20:22:37,985 INFO - step #217 T -357784.57 -798183.43 -199601.14 640000.00 T= 6221.12 K 2026-07-27 20:22:38,246 INFO - step #218 R -384240.98 -809765.22 -214475.75 640000.00 T= 6191.71 K 2026-07-27 20:22:38,457 INFO - step #219 T -499422.17 -829092.71 -230329.47 560000.00 T= 6177.00 K 2026-07-27 20:22:38,615 INFO - step #220 R -554604.25 -753171.58 -201432.67 400000.00 T= 6162.30 K 2026-07-27 20:22:38,872 INFO - step #221 R -533307.25 -854738.98 -238568.27 560000.00 T= 6132.89 K 2026-07-27 20:22:39,032 INFO - step #222 R -552317.66 -913269.20 -239048.46 600000.00 T= 6118.18 K 2026-07-27 20:22:39,221 INFO - step #223 R -523253.57 -848057.04 -235196.53 560000.00 T= 6103.48 K 2026-07-27 20:22:39,383 INFO - step #224 R -476047.64 -918451.89 -237595.75 680000.00 T= 6088.77 K 2026-07-27 20:22:39,548 INFO - step #225 R -718489.20 -1000232.59 -278256.61 560000.00 T= 6074.07 K 2026-07-27 20:22:41,672 INFO - step #226 R -738821.42 -961708.58 -257112.84 480000.00 T= 6000.54 K 2026-07-27 20:22:42,104 INFO - step #227 T -730276.92 -979668.10 -270608.82 520000.00 T= 5956.43 K 2026-07-27 20:22:42,282 INFO - step #228 R -732814.20 -951566.03 -261248.17 480000.00 T= 5941.72 K 2026-07-27 20:22:43,418 INFO - step #229 T -753108.06 -922371.84 -230736.22 400000.00 T= 5809.38 K 2026-07-27 20:22:43,699 INFO - step #230 R -840136.90 -946089.16 -254047.74 360000.00 T= 5779.97 K 2026-07-27 20:22:45,862 INFO - step #231 R -783152.90 -904861.11 -238291.79 360000.00 T= 5500.57 K 2026-07-27 20:22:46,242 INFO - step #232 T -647404.01 -850195.28 -197208.73 400000.00 T= 5456.46 K 2026-07-27 20:22:46,515 INFO - step #233 R -647404.01 -850195.28 -197208.73 400000.00 T= 5427.05 K 2026-07-27 20:22:46,784 INFO - step #234 R -660096.37 -876549.52 -223546.85 440000.00 T= 5397.64 K 2026-07-27 20:22:47,728 INFO - step #235 T -874795.15 -973806.36 -260988.79 360000.00 T= 5280.00 K 2026-07-27 20:22:49,982 INFO - step #236 R -837957.10 -942477.29 -255479.81 360000.00 T= 4985.90 K 2026-07-27 20:22:51,784 INFO - step #237 R -807177.73 -916935.04 -250242.68 360000.00 T= 4750.62 K 2026-07-27 20:22:53,128 INFO - step #238 R -767316.89 -888076.41 -239240.47 360000.00 T= 4574.16 K 2026-07-27 20:22:53,396 INFO - step #239 T -742281.83 -875150.98 -227130.85 360000.00 T= 4544.75 K 2026-07-27 20:22:54,946 INFO - step #240 R -848982.74 -944386.32 -264596.43 360000.00 T= 4338.88 K 2026-07-27 20:22:55,763 INFO - step #241 R -842972.99 -939485.21 -263487.78 360000.00 T= 4235.94 K 2026-07-27 20:22:56,031 INFO - step #242 R -783882.78 -961672.72 -262210.06 440000.00 T= 4206.53 K 2026-07-27 20:22:58,601 INFO - step #243 R -797633.15 -914533.80 -243099.35 360000.00 T= 3868.32 K 2026-07-27 20:22:59,188 INFO - step #244 R -850415.92 -945476.68 -264939.24 360000.00 T= 3794.79 K 2026-07-27 20:22:59,775 INFO - step #245 R -840390.12 -936902.34 -263487.78 360000.00 T= 3721.27 K 2026-07-27 20:23:02,017 INFO - step #246 R -828253.73 -932892.32 -255361.41 360000.00 T= 3427.17 K 2026-07-27 20:23:04,538 INFO - step #247 T -804993.45 -882322.15 -242671.29 320000.00 T= 3088.95 K 2026-07-27 20:23:05,215 INFO - step #248 T -789837.57 -905557.46 -244280.10 360000.00 T= 3000.72 K 2026-07-27 20:23:07,051 INFO - step #249 R -798388.37 -909259.04 -249129.34 360000.00 T= 2750.74 K 2026-07-27 20:23:07,866 INFO - step #250 T -792892.36 -906172.78 -246719.58 360000.00 T= 2647.80 K 2026-07-27 20:23:08,587 INFO - step #251 R -791339.45 -908456.06 -242883.39 360000.00 T= 2559.57 K 2026-07-27 20:23:08,958 INFO - step #252 R -861402.70 -963784.69 -257618.01 360000.00 T= 2515.46 K 2026-07-27 20:23:10,106 INFO - step #253 R -894324.19 -958159.47 -256164.72 320000.00 T= 2368.41 K 2026-07-27 20:23:13,465 INFO - step #254 R -875761.47 -951307.98 -244453.49 320000.00 T= 1912.55 K 2026-07-27 20:23:17,914 INFO - step #255 T -918539.26 -961673.80 -276865.46 320000.00 T= 1324.35 K 2026-07-27 20:23:19,728 INFO - step #256 R -918539.26 -961673.80 -276865.46 320000.00 T= 1089.07 K 2026-07-27 20:23:28,924 INFO - save long traj 2026-07-27 20:23:29,008 INFO - save best.pdb 2026-07-27 20:23:29,032 INFO - save plot e_step.png 2026-07-27 20:23:31,137 INFO - 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 2026-07-27 20:23:31,912 INFO - step #1 R -385652.26 -768639.29 -217012.97 600000.00 T= 14985.30 K 2026-07-27 20:23:32,066 INFO - step #2 T -328241.08 -796459.35 -211781.73 680000.00 T= 14970.59 K 2026-07-27 20:23:32,216 INFO - step #3 R -309754.20 -751547.64 -198206.56 640000.00 T= 14955.89 K 2026-07-27 20:23:32,368 INFO - step #4 R -446624.67 -776425.47 -230199.20 560000.00 T= 14941.18 K 2026-07-27 20:23:32,816 INFO - step #5 T -566137.85 -853851.18 -232286.67 520000.00 T= 14882.36 K 2026-07-27 20:23:33,172 INFO - step #6 T -482390.39 -852163.00 -230227.39 600000.00 T= 14838.25 K 2026-07-27 20:23:33,492 INFO - step #7 R -422710.73 -965058.60 -257652.12 800000.00 T= 14808.84 K 2026-07-27 20:23:33,652 INFO - step #8 R -475332.75 -982564.47 -292768.28 800000.00 T= 14794.13 K 2026-07-27 20:23:33,922 INFO - step #9 T -375041.02 -1082605.52 -332435.50 1040000.00 T= 14764.72 K 2026-07-27 20:23:34,086 INFO - step #10 T -193740.41 -1052491.45 -341248.97 1200000.00 T= 14750.02 K 2026-07-27 20:23:34,474 INFO - step #11 R -242124.08 -1096279.72 -345844.36 1200000.00 T= 14705.90 K 2026-07-27 20:23:34,863 INFO - step #12 T -450908.81 -1076865.66 -334043.15 960000.00 T= 14661.79 K 2026-07-27 20:23:35,123 INFO - step #13 R -434123.63 -1038294.86 -315828.77 920000.00 T= 14647.08 K 2026-07-27 20:23:35,288 INFO - step #14 T -214647.85 -1059853.04 -314794.81 1160000.00 T= 14632.38 K 2026-07-27 20:23:35,566 INFO - step #15 R -360401.35 -1059864.22 -300537.13 1000000.00 T= 14602.97 K 2026-07-27 20:23:36,167 INFO - step #16 T -539942.67 -1064485.94 -315456.73 840000.00 T= 14529.44 K 2026-07-27 20:23:36,331 INFO - step #17 R -542693.21 -1063480.25 -319212.96 840000.00 T= 14514.74 K 2026-07-27 20:23:37,820 INFO - step #18 R -405415.37 -942378.67 -263036.70 800000.00 T= 14323.57 K 2026-07-27 20:23:38,109 INFO - step #19 T -342976.62 -913378.93 -269597.69 840000.00 T= 14308.87 K 2026-07-27 20:23:38,268 INFO - step #20 R -325172.46 -967831.23 -277341.23 920000.00 T= 14294.16 K 2026-07-27 20:23:38,963 INFO - step #21 T -293690.97 -899092.90 -274598.07 880000.00 T= 14205.93 K 2026-07-27 20:23:39,119 INFO - step #22 T -249201.40 -811948.26 -237253.14 800000.00 T= 14191.23 K 2026-07-27 20:23:39,274 INFO - step #23 T -203158.34 -754272.02 -208886.33 760000.00 T= 14176.52 K 2026-07-27 20:23:39,428 INFO - step #24 R -191463.10 -737432.53 -214030.57 760000.00 T= 14161.82 K 2026-07-27 20:23:39,745 INFO - step #25 R -327824.25 -726382.19 -201442.05 600000.00 T= 14147.11 K 2026-07-27 20:23:39,902 INFO - step #26 T -334042.74 -853767.77 -240274.97 760000.00 T= 14132.41 K 2026-07-27 20:23:40,060 INFO - step #27 T -426261.25 -830420.66 -235840.59 640000.00 T= 14117.70 K 2026-07-27 20:23:40,423 INFO - step #28 R -418596.90 -822756.31 -235840.59 640000.00 T= 14073.59 K 2026-07-27 20:23:40,578 INFO - step #29 T -410823.21 -830704.19 -220119.02 640000.00 T= 14058.88 K 2026-07-27 20:23:40,930 INFO - step #30 R -261571.00 -709749.54 -191821.46 640000.00 T= 14014.77 K 2026-07-27 20:23:41,081 INFO - step #31 R -255876.91 -673700.80 -182176.11 600000.00 T= 14000.06 K 2026-07-27 20:23:41,553 INFO - step #32 R -349597.27 -776898.62 -212698.65 640000.00 T= 13970.65 K 2026-07-27 20:23:41,904 INFO - step #33 T -465581.37 -767780.45 -217800.91 520000.00 T= 13926.54 K 2026-07-27 20:23:42,259 INFO - step #34 R -510836.19 -857251.86 -253584.33 600000.00 T= 13882.42 K 2026-07-27 20:23:42,725 INFO - step #35 T -253146.95 -816956.14 -236190.81 800000.00 T= 13823.60 K 2026-07-27 20:23:42,879 INFO - step #36 T -236753.75 -814285.90 -222467.85 800000.00 T= 13808.90 K 2026-07-27 20:23:43,038 INFO - step #37 R -90540.95 -893400.91 -237140.04 1040000.00 T= 13794.19 K 2026-07-27 20:23:43,193 INFO - step #38 R -248348.40 -825592.18 -222756.22 800000.00 T= 13779.49 K 2026-07-27 20:23:43,348 INFO - step #39 R -246004.93 -794220.57 -211784.37 760000.00 T= 13764.78 K 2026-07-27 20:23:43,970 INFO - step #40 T -125691.73 -785938.11 -219753.61 880000.00 T= 13720.67 K 2026-07-27 20:23:44,126 INFO - step #41 T -153279.75 -744854.62 -208425.13 800000.00 T= 13705.96 K 2026-07-27 20:23:44,281 INFO - step #42 T -260396.80 -790240.38 -230156.42 760000.00 T= 13691.26 K 2026-07-27 20:23:44,443 INFO - step #43 T -255779.43 -804868.95 -210910.48 760000.00 T= 13676.55 K 2026-07-27 20:23:44,702 INFO - step #44 T -254304.96 -807473.63 -206831.33 760000.00 T= 13647.14 K 2026-07-27 20:23:44,856 INFO - step #45 R -261913.01 -807278.18 -214634.83 760000.00 T= 13632.44 K 2026-07-27 20:23:45,015 INFO - step #46 T -305505.83 -797737.49 -227768.34 720000.00 T= 13617.73 K 2026-07-27 20:23:45,171 INFO - step #47 T -326502.62 -806018.77 -240483.86 720000.00 T= 13603.03 K 2026-07-27 20:23:45,429 INFO - step #48 T -395571.96 -778201.95 -217370.00 600000.00 T= 13573.62 K 2026-07-27 20:23:45,583 INFO - step #49 T -305260.65 -735788.78 -209471.86 640000.00 T= 13558.91 K 2026-07-27 20:23:46,154 INFO - step #50 T -451311.92 -755793.24 -215518.68 520000.00 T= 13529.50 K 2026-07-27 20:23:47,222 INFO - step #51 R -433011.79 -741572.55 -211439.24 520000.00 T= 13382.45 K 2026-07-27 20:23:47,377 INFO - step #52 R -326103.16 -737467.29 -188635.86 600000.00 T= 13367.75 K 2026-07-27 20:23:47,537 INFO - step #53 R -325911.12 -737190.31 -188720.81 600000.00 T= 13353.04 K 2026-07-27 20:23:47,689 INFO - step #54 T -290000.95 -704067.44 -185933.52 600000.00 T= 13338.34 K 2026-07-27 20:23:47,838 INFO - step #55 T -234331.17 -626969.20 -167361.97 560000.00 T= 13323.63 K 2026-07-27 20:23:48,084 INFO - step #56 T -194773.51 -629433.18 -165340.33 600000.00 T= 13294.22 K 2026-07-27 20:23:48,235 INFO - step #57 R -373119.78 -613689.35 -159430.43 400000.00 T= 13279.52 K 2026-07-27 20:23:48,384 INFO - step #58 R -342643.36 -612108.89 -170534.47 440000.00 T= 13264.81 K 2026-07-27 20:23:48,537 INFO - step #59 T -335330.09 -611912.51 -163417.58 440000.00 T= 13250.11 K 2026-07-27 20:23:49,062 INFO - step #60 T -374158.28 -606429.40 -167728.88 400000.00 T= 13235.40 K 2026-07-27 20:23:49,318 INFO - step #61 R -368962.85 -601665.52 -167297.33 400000.00 T= 13205.99 K 2026-07-27 20:23:49,471 INFO - step #62 T -475194.71 -561599.83 -153594.88 240000.00 T= 13191.29 K 2026-07-27 20:23:49,620 INFO - step #63 R -427415.05 -554209.32 -153205.73 280000.00 T= 13176.58 K 2026-07-27 20:23:50,056 INFO - step #64 R -427407.70 -554201.97 -153205.73 280000.00 T= 13117.76 K 2026-07-27 20:23:50,301 INFO - step #65 T -405273.97 -493125.78 -152148.20 240000.00 T= 13088.35 K 2026-07-27 20:23:50,455 INFO - step #66 T -411726.68 -503869.77 -147856.91 240000.00 T= 13073.65 K 2026-07-27 20:23:50,697 INFO - step #67 T -323653.17 -464360.09 -139293.08 280000.00 T= 13044.24 K 2026-07-27 20:23:50,842 INFO - step #68 R -283305.81 -512108.46 -131197.35 360000.00 T= 13029.53 K 2026-07-27 20:23:50,984 INFO - step #69 T -311421.53 -432309.74 -119111.78 240000.00 T= 13014.83 K 2026-07-27 20:23:51,130 INFO - step #70 T -366147.91 -559365.30 -126782.62 320000.00 T= 13000.12 K 2026-07-27 20:23:51,273 INFO - step #71 R -383607.38 -493558.12 -130049.26 240000.00 T= 12985.42 K 2026-07-27 20:23:51,607 INFO - step #72 T -463170.82 -549736.88 -153433.93 240000.00 T= 12941.30 K 2026-07-27 20:23:51,755 INFO - step #73 R -422701.05 -587773.66 -154927.39 320000.00 T= 12926.60 K 2026-07-27 20:23:52,456 INFO - step #74 T -369295.61 -571717.35 -157578.26 360000.00 T= 12897.19 K 2026-07-27 20:23:52,815 INFO - step #75 T -526086.44 -604916.68 -161169.76 240000.00 T= 12853.07 K 2026-07-27 20:23:53,061 INFO - step #76 R -423499.20 -654458.20 -169041.00 400000.00 T= 12823.66 K 2026-07-27 20:23:53,409 INFO - step #77 R -532372.85 -641824.52 -170548.32 280000.00 T= 12779.55 K 2026-07-27 20:23:53,562 INFO - step #78 T -242800.48 -572386.21 -150414.26 480000.00 T= 12764.84 K 2026-07-27 20:23:53,915 INFO - step #79 R -365833.74 -613827.64 -152006.10 400000.00 T= 12720.73 K 2026-07-27 20:23:54,261 INFO - step #80 R -323645.32 -612458.56 -151186.77 440000.00 T= 12676.61 K 2026-07-27 20:23:54,412 INFO - step #81 T -617701.44 -668830.26 -188871.18 240000.00 T= 12661.91 K 2026-07-27 20:23:55,542 INFO - step #82 R -485713.40 -639600.65 -166112.76 320000.00 T= 12500.15 K 2026-07-27 20:23:55,694 INFO - step #83 R -403390.13 -611407.84 -151982.29 360000.00 T= 12485.45 K 2026-07-27 20:23:55,844 INFO - step #84 T -392806.75 -627571.30 -165235.45 400000.00 T= 12470.74 K 2026-07-27 20:23:55,994 INFO - step #85 T -371443.83 -625041.05 -146402.77 400000.00 T= 12456.04 K 2026-07-27 20:23:56,543 INFO - step #86 T -488905.80 -775515.25 -233390.54 520000.00 T= 12382.51 K 2026-07-27 20:23:56,699 INFO - step #87 R -634674.12 -765135.26 -229538.86 360000.00 T= 12367.81 K 2026-07-27 20:23:56,855 INFO - step #88 R -631976.61 -774857.30 -217119.31 360000.00 T= 12353.10 K 2026-07-27 20:23:57,911 INFO - step #89 R -490320.40 -785107.06 -225213.35 520000.00 T= 12206.05 K 2026-07-27 20:23:58,624 INFO - step #90 R -470058.91 -785680.48 -244378.43 560000.00 T= 12191.35 K 2026-07-27 20:23:58,786 INFO - step #91 T -273414.71 -681995.58 -191419.13 600000.00 T= 12176.64 K 2026-07-27 20:23:59,044 INFO - step #92 R -642288.99 -698178.66 -184110.33 240000.00 T= 12147.23 K 2026-07-27 20:23:59,299 INFO - step #93 T -628308.85 -775089.89 -213218.96 360000.00 T= 12117.82 K 2026-07-27 20:23:59,557 INFO - step #94 R -640762.25 -783104.18 -217658.07 360000.00 T= 12088.41 K 2026-07-27 20:24:00,232 INFO - step #95 T -599475.25 -872981.65 -246493.60 520000.00 T= 12000.18 K 2026-07-27 20:24:00,718 INFO - step #96 T -709822.53 -866571.12 -243251.40 400000.00 T= 11941.36 K 2026-07-27 20:24:00,879 INFO - step #97 T -670416.20 -940163.83 -250252.37 520000.00 T= 11926.66 K 2026-07-27 20:24:01,256 INFO - step #98 R -657785.11 -894793.64 -242991.47 480000.00 T= 11882.54 K 2026-07-27 20:24:01,637 INFO - step #99 R -643782.78 -884869.54 -238913.24 480000.00 T= 11838.43 K 2026-07-27 20:24:01,804 INFO - step #100 R -658235.20 -893981.34 -244253.86 480000.00 T= 11823.72 K 2026-07-27 20:24:01,974 INFO - step #101 R -682186.52 -888764.65 -233421.87 440000.00 T= 11809.02 K 2026-07-27 20:24:02,366 INFO - step #102 T -684689.62 -940471.44 -224218.17 480000.00 T= 11764.90 K 2026-07-27 20:24:02,632 INFO - step #103 T -769556.95 -996826.90 -292730.04 520000.00 T= 11735.49 K 2026-07-27 20:24:02,895 INFO - step #104 R -770186.54 -997456.50 -292730.04 520000.00 T= 11706.08 K 2026-07-27 20:24:03,161 INFO - step #105 T -706250.24 -973673.35 -252576.89 520000.00 T= 11676.67 K 2026-07-27 20:24:03,426 INFO - step #106 T -713290.67 -1002408.48 -270882.20 560000.00 T= 11647.26 K 2026-07-27 20:24:03,997 INFO - step #107 T -772889.06 -1011571.55 -281317.50 520000.00 T= 11573.74 K 2026-07-27 20:24:04,814 INFO - step #108 T -540023.76 -981379.35 -278644.41 720000.00 T= 11559.03 K 2026-07-27 20:24:04,985 INFO - step #109 R -669408.17 -935930.94 -253477.24 520000.00 T= 11544.33 K 2026-07-27 20:24:05,685 INFO - step #110 R -671547.43 -936671.78 -254875.65 520000.00 T= 11456.10 K 2026-07-27 20:24:05,842 INFO - step #111 R -628121.66 -933399.64 -254722.02 560000.00 T= 11441.39 K 2026-07-27 20:24:06,000 INFO - step #112 R -645978.37 -918901.92 -247076.45 520000.00 T= 11426.69 K 2026-07-27 20:24:07,218 INFO - step #113 R -361358.51 -966034.74 -275323.77 880000.00 T= 11264.93 K 2026-07-27 20:24:07,378 INFO - step #114 R -637395.10 -944860.69 -252534.41 560000.00 T= 11250.23 K 2026-07-27 20:24:08,194 INFO - step #115 R -634754.78 -940559.95 -254194.82 560000.00 T= 11147.29 K 2026-07-27 20:24:08,358 INFO - step #116 R -395497.46 -990853.09 -284644.37 880000.00 T= 11132.59 K 2026-07-27 20:24:08,743 INFO - step #117 R -344292.37 -983515.50 -280776.87 920000.00 T= 11088.47 K 2026-07-27 20:24:08,905 INFO - step #118 T -484325.18 -980574.52 -263750.66 760000.00 T= 11073.77 K 2026-07-27 20:24:09,175 INFO - step #119 T -518574.79 -1010019.87 -268554.92 760000.00 T= 11044.36 K 2026-07-27 20:24:09,828 INFO - step #120 R -515278.28 -1005970.24 -269308.04 760000.00 T= 10970.83 K 2026-07-27 20:24:10,584 INFO - step #121 R -334567.71 -955273.62 -259294.09 880000.00 T= 10882.60 K 2026-07-27 20:24:10,958 INFO - step #122 R -559473.16 -1013231.77 -266241.39 720000.00 T= 10838.49 K 2026-07-27 20:24:11,133 INFO - step #123 R -550912.36 -996458.45 -274453.91 720000.00 T= 10823.78 K 2026-07-27 20:24:11,292 INFO - step #124 T -627389.92 -1009464.40 -297925.52 680000.00 T= 10809.08 K 2026-07-27 20:24:12,529 INFO - step #125 R -627389.92 -1009464.40 -297925.52 680000.00 T= 10647.32 K 2026-07-27 20:24:12,692 INFO - step #126 T -378959.98 -1013851.30 -285108.69 920000.00 T= 10632.62 K 2026-07-27 20:24:12,849 INFO - step #127 T -701469.22 -930912.04 -250557.18 480000.00 T= 10617.91 K 2026-07-27 20:24:14,172 INFO - step #128 T -594964.07 -980250.85 -254713.22 640000.00 T= 10441.45 K 2026-07-27 20:24:15,363 INFO - step #129 R -588376.69 -977116.92 -251259.76 640000.00 T= 10397.34 K 2026-07-27 20:24:15,660 INFO - step #130 R -566887.77 -1013907.34 -272980.42 720000.00 T= 10367.93 K 2026-07-27 20:24:17,203 INFO - step #131 T -523982.75 -1031406.04 -252576.71 760000.00 T= 10176.76 K 2026-07-27 20:24:17,921 INFO - step #132 T -548505.15 -997080.02 -271425.14 720000.00 T= 10088.53 K 2026-07-27 20:24:18,086 INFO - step #133 R -569570.99 -1102774.42 -306796.57 840000.00 T= 10073.83 K 2026-07-27 20:24:19,151 INFO - step #134 T -617360.12 -1026787.20 -310572.91 720000.00 T= 9941.48 K 2026-07-27 20:24:20,249 INFO - step #135 T -488980.77 -1025932.47 -303048.30 840000.00 T= 9809.14 K 2026-07-27 20:24:21,185 INFO - step #136 T -600782.36 -1075313.22 -285469.14 760000.00 T= 9691.50 K 2026-07-27 20:24:21,463 INFO - step #137 R -612388.36 -1078437.07 -293951.29 760000.00 T= 9662.09 K 2026-07-27 20:24:21,960 INFO - step #138 T -614769.06 -1077748.23 -297020.83 760000.00 T= 9603.27 K 2026-07-27 20:24:22,457 INFO - step #139 T -604750.04 -1061225.39 -303524.65 760000.00 T= 9544.45 K 2026-07-27 20:24:23,502 INFO - step #140 R -424789.58 -1049886.57 -294903.01 920000.00 T= 9412.10 K 2026-07-27 20:24:23,666 INFO - step #141 R -438503.18 -1060789.30 -297713.88 920000.00 T= 9397.40 K 2026-07-27 20:24:23,932 INFO - step #142 R -568788.92 -961172.53 -287616.39 680000.00 T= 9367.99 K 2026-07-27 20:24:24,089 INFO - step #143 T -527071.17 -916296.93 -250774.24 640000.00 T= 9353.28 K 2026-07-27 20:24:24,452 INFO - step #144 T -135771.89 -966799.18 -248972.71 1080000.00 T= 9309.17 K 2026-07-27 20:24:24,614 INFO - step #145 T -288654.11 -977332.05 -271322.06 960000.00 T= 9294.46 K 2026-07-27 20:24:24,875 INFO - step #146 T -418512.82 -903010.70 -235502.13 720000.00 T= 9265.05 K 2026-07-27 20:24:25,032 INFO - step #147 T -545300.33 -872543.39 -232756.94 560000.00 T= 9250.35 K 2026-07-27 20:24:25,591 INFO - step #148 T -374091.42 -834931.99 -219159.43 680000.00 T= 9176.82 K 2026-07-27 20:24:25,746 INFO - step #149 R -458794.46 -866736.08 -232058.39 640000.00 T= 9162.12 K 2026-07-27 20:24:25,901 INFO - step #150 T -331961.92 -880333.02 -251628.90 800000.00 T= 9147.41 K 2026-07-27 20:24:26,057 INFO - step #151 R -371077.16 -885057.42 -246019.73 760000.00 T= 9132.71 K 2026-07-27 20:24:26,213 INFO - step #152 R -480633.41 -877225.13 -243408.27 640000.00 T= 9118.00 K 2026-07-27 20:24:26,369 INFO - step #153 T -611986.21 -923756.45 -248229.76 560000.00 T= 9103.30 K 2026-07-27 20:24:27,486 INFO - step #154 R -600491.74 -948647.35 -251844.39 600000.00 T= 9088.59 K 2026-07-27 20:24:27,664 INFO - step #155 T -530675.12 -1017846.33 -272828.79 760000.00 T= 9073.89 K 2026-07-27 20:24:27,838 INFO - step #156 R -593173.47 -1056351.96 -296821.51 760000.00 T= 9059.18 K 2026-07-27 20:24:28,125 INFO - step #157 T -525871.38 -1030009.52 -295861.86 800000.00 T= 9029.77 K 2026-07-27 20:24:28,292 INFO - step #158 T -487525.72 -973234.02 -274291.70 760000.00 T= 9015.07 K 2026-07-27 20:24:28,570 INFO - step #159 R -568446.47 -1062065.65 -306380.82 800000.00 T= 8985.66 K 2026-07-27 20:24:29,298 INFO - step #160 T -624349.27 -1016787.47 -287561.80 680000.00 T= 8897.43 K 2026-07-27 20:24:30,041 INFO - step #161 R -709608.95 -1058377.33 -291231.61 640000.00 T= 8809.20 K 2026-07-27 20:24:31,659 INFO - step #162 R -707255.64 -1021311.23 -285944.41 600000.00 T= 8603.33 K 2026-07-27 20:24:31,933 INFO - step #163 R -669917.71 -1025712.75 -284204.96 640000.00 T= 8573.92 K 2026-07-27 20:24:32,324 INFO - step #164 R -681016.57 -999360.06 -281656.51 600000.00 T= 8529.80 K 2026-07-27 20:24:33,252 INFO - step #165 R -661658.91 -1019111.82 -282547.09 640000.00 T= 8412.16 K 2026-07-27 20:24:34,091 INFO - step #166 R -673737.80 -1001624.84 -272112.97 600000.00 T= 8309.23 K 2026-07-27 20:24:34,586 INFO - step #167 T -641585.39 -1015198.37 -266387.02 640000.00 T= 8250.41 K 2026-07-27 20:24:35,185 INFO - step #168 R -628683.55 -937128.10 -251555.45 560000.00 T= 8176.88 K 2026-07-27 20:24:35,785 INFO - step #169 T -769172.03 -958137.49 -251034.53 440000.00 T= 8103.36 K 2026-07-27 20:24:36,810 INFO - step #170 R -803823.20 -954555.44 -249267.76 400000.00 T= 7971.01 K 2026-07-27 20:24:37,507 INFO - step #171 T -717987.09 -1011414.11 -266572.98 560000.00 T= 7882.78 K 2026-07-27 20:24:38,205 INFO - step #172 R -824526.08 -1022689.97 -281836.11 480000.00 T= 7794.55 K 2026-07-27 20:24:38,597 INFO - step #173 R -825022.28 -1087963.40 -297058.88 560000.00 T= 7750.44 K 2026-07-27 20:24:39,409 INFO - step #174 R -845775.45 -1037311.73 -288463.72 480000.00 T= 7647.50 K 2026-07-27 20:24:40,963 INFO - step #175 R -796728.70 -968047.68 -268681.02 440000.00 T= 7441.63 K 2026-07-27 20:24:41,866 INFO - step #176 R -771442.61 -1074047.43 -297395.17 600000.00 T= 7323.99 K 2026-07-27 20:24:42,026 INFO - step #177 R -716218.12 -933092.08 -263126.04 480000.00 T= 7309.29 K 2026-07-27 20:24:42,293 INFO - step #178 T -767575.77 -942192.41 -265383.36 440000.00 T= 7279.88 K 2026-07-27 20:24:42,558 INFO - step #179 R -701094.53 -993102.64 -267991.88 560000.00 T= 7250.47 K 2026-07-27 20:24:42,825 INFO - step #180 T -755244.85 -1041822.81 -273422.03 560000.00 T= 7221.06 K 2026-07-27 20:24:44,664 INFO - step #181 R -665228.56 -1037554.30 -267674.26 640000.00 T= 7132.83 K 2026-07-27 20:24:44,967 INFO - step #182 T -694325.79 -967411.31 -286914.49 560000.00 T= 7103.42 K 2026-07-27 20:24:45,268 INFO - step #183 T -775454.12 -1050947.87 -284506.26 560000.00 T= 7074.01 K 2026-07-27 20:24:45,441 INFO - step #184 R -743011.13 -1024625.79 -278385.33 560000.00 T= 7059.30 K 2026-07-27 20:24:45,825 INFO - step #185 R -754360.14 -1055995.23 -298364.91 600000.00 T= 7015.19 K 2026-07-27 20:24:46,107 INFO - step #186 R -772600.16 -1049500.26 -283099.89 560000.00 T= 6985.78 K 2026-07-27 20:24:46,272 INFO - step #187 R -793541.51 -1003848.95 -269692.56 480000.00 T= 6971.07 K 2026-07-27 20:24:46,440 INFO - step #188 R -775697.72 -1052073.00 -283624.72 560000.00 T= 6956.37 K 2026-07-27 20:24:47,154 INFO - step #189 T -782236.21 -994003.75 -268232.46 480000.00 T= 6868.14 K 2026-07-27 20:24:47,316 INFO - step #190 R -785524.41 -994229.23 -271295.17 480000.00 T= 6853.43 K 2026-07-27 20:24:47,487 INFO - step #191 T -597209.93 -943064.84 -254145.09 600000.00 T= 6838.73 K 2026-07-27 20:24:47,877 INFO - step #192 R -677910.29 -978911.52 -258998.78 560000.00 T= 6794.61 K 2026-07-27 20:24:48,046 INFO - step #193 R -677910.29 -978911.52 -258998.78 560000.00 T= 6779.91 K 2026-07-27 20:24:50,952 INFO - step #194 R -678934.38 -978970.44 -259963.94 560000.00 T= 6397.58 K 2026-07-27 20:24:51,668 INFO - step #195 T -673159.99 -1007230.12 -265929.87 600000.00 T= 6309.35 K 2026-07-27 20:24:51,831 INFO - step #196 R -596475.96 -990025.17 -246450.78 640000.00 T= 6294.64 K 2026-07-27 20:24:52,215 INFO - step #197 R -566494.94 -997857.68 -248637.26 680000.00 T= 6250.53 K 2026-07-27 20:24:52,490 INFO - step #198 R -570734.79 -980499.01 -230235.77 640000.00 T= 6221.12 K 2026-07-27 20:24:52,770 INFO - step #199 T -616351.89 -1050014.34 -286337.55 720000.00 T= 6191.71 K 2026-07-27 20:24:52,936 INFO - step #200 T -590285.16 -1076548.23 -313736.93 800000.00 T= 6177.00 K 2026-07-27 20:24:55,258 INFO - step #201 T -532099.90 -1044096.60 -288003.30 800000.00 T= 6162.30 K 2026-07-27 20:24:55,424 INFO - step #202 R -538983.45 -928063.63 -250919.82 640000.00 T= 6147.59 K 2026-07-27 20:24:55,590 INFO - step #203 R -518792.40 -1034965.72 -283826.67 800000.00 T= 6132.89 K 2026-07-27 20:24:55,753 INFO - step #204 R -630414.68 -949289.78 -241124.90 560000.00 T= 6118.18 K 2026-07-27 20:24:56,336 INFO - step #205 R -593945.64 -935048.65 -258896.98 600000.00 T= 6044.66 K 2026-07-27 20:24:56,613 INFO - step #206 R -742495.16 -977393.01 -245102.15 480000.00 T= 6015.25 K 2026-07-27 20:24:57,195 INFO - step #207 T -585192.61 -963017.55 -262175.06 640000.00 T= 5941.72 K 2026-07-27 20:24:57,354 INFO - step #208 R -627547.75 -961953.11 -265594.64 600000.00 T= 5927.02 K 2026-07-27 20:24:57,844 INFO - step #209 T -638930.92 -951820.99 -247109.93 560000.00 T= 5868.20 K 2026-07-27 20:24:58,002 INFO - step #210 T -676241.43 -883814.40 -232427.03 440000.00 T= 5853.49 K 2026-07-27 20:24:58,715 INFO - step #211 T -712294.39 -946034.98 -246259.41 480000.00 T= 5765.26 K 2026-07-27 20:25:00,487 INFO - step #212 R -708438.40 -942180.84 -246257.56 480000.00 T= 5529.98 K 2026-07-27 20:25:01,833 INFO - step #213 R -695093.08 -924519.67 -250573.41 480000.00 T= 5353.52 K 2026-07-27 20:25:02,238 INFO - step #214 R -758371.70 -940359.25 -258012.45 440000.00 T= 5309.41 K 2026-07-27 20:25:08,347 INFO - step #215 T -717718.87 -958248.35 -239470.52 480000.00 T= 4735.91 K 2026-07-27 20:25:09,563 INFO - step #216 R -718280.67 -948430.45 -249850.22 480000.00 T= 4588.86 K 2026-07-27 20:25:10,489 INFO - step #217 R -732689.43 -1034826.31 -297863.12 600000.00 T= 4471.22 K 2026-07-27 20:25:11,092 INFO - step #218 R -709563.51 -978940.74 -250622.77 520000.00 T= 4397.70 K 2026-07-27 20:25:11,998 INFO - step #219 R -709772.95 -979150.18 -250622.77 520000.00 T= 4280.06 K 2026-07-27 20:25:13,015 INFO - step #220 R -724229.85 -1031338.84 -292891.01 600000.00 T= 4147.71 K 2026-07-27 20:25:13,182 INFO - step #221 R -752435.77 -1047890.58 -304545.19 600000.00 T= 4133.01 K 2026-07-27 20:25:14,764 INFO - step #222 R -792313.05 -988812.20 -283500.85 480000.00 T= 3927.14 K 2026-07-27 20:25:15,037 INFO - step #223 R -794387.75 -992365.35 -282022.40 480000.00 T= 3897.73 K 2026-07-27 20:25:18,415 INFO - step #224 R -822170.44 -1018426.24 -283744.20 480000.00 T= 3456.58 K 2026-07-27 20:25:20,892 INFO - step #225 T -819509.37 -1051956.10 -287553.27 520000.00 T= 3133.07 K 2026-07-27 20:25:22,671 INFO - step #226 R -810391.43 -1044866.52 -285524.91 520000.00 T= 2897.79 K 2026-07-27 20:25:24,041 INFO - step #227 R -816893.37 -1051368.46 -285524.91 520000.00 T= 2721.33 K 2026-07-27 20:25:25,277 INFO - step #228 R -832559.37 -1066553.02 -286006.35 520000.00 T= 2559.57 K 2026-07-27 20:25:30,020 INFO - step #229 T -873633.85 -993122.20 -280511.66 400000.00 T= 1927.26 K 2026-07-27 20:25:30,596 INFO - step #230 R -876745.95 -995017.29 -281728.66 400000.00 T= 1853.73 K 2026-07-27 20:25:31,487 INFO - step #231 R -873140.91 -992629.25 -280511.66 400000.00 T= 1736.09 K 2026-07-27 20:25:37,208 INFO - step #232 R -858196.78 -981294.63 -276902.14 400000.00 T= 956.73 K 2026-07-27 20:25:40,483 INFO - step #233 R -865717.96 -986370.87 -279347.08 400000.00 T= 515.58 K 2026-07-27 20:25:41,189 INFO - step #234 R -870635.18 -1015428.27 -295206.92 440000.00 T= 427.35 K 2026-07-27 20:25:42,508 INFO - save long traj 2026-07-27 20:25:42,575 INFO - save best.pdb 2026-07-27 20:25:42,598 INFO - save plot e_step.png 2026-07-27 20:25:43,016 INFO - done