2026-07-27 20:16:48,510 INFO - start - parameters: File name /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_8674/na-prot_8674.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-27 20:16:49,170 INFO - step #1 R -128528.84 -707897.63 -140631.21 720000.00 T= 15000.00 K 2026-07-27 20:16:49,317 INFO - step #2 T -194684.35 -654117.11 -140567.24 600000.00 T= 14985.30 K 2026-07-27 20:16:49,465 INFO - step #3 R -176097.60 -631506.64 -144590.96 600000.00 T= 14970.59 K 2026-07-27 20:16:49,616 INFO - step #4 R -52890.41 -632586.73 -140303.68 720000.00 T= 14955.89 K 2026-07-27 20:16:49,764 INFO - step #5 R -76049.18 -656661.34 -139387.84 720000.00 T= 14941.18 K 2026-07-27 20:16:50,096 INFO - step #6 T -97484.93 -621096.56 -156388.37 680000.00 T= 14897.07 K 2026-07-27 20:16:50,710 INFO - step #7 R 186823.69 -542232.21 -150944.10 880000.00 T= 14823.54 K 2026-07-27 20:16:50,855 INFO - step #8 T -38841.59 -598679.92 -160161.66 720000.00 T= 14808.84 K 2026-07-27 20:16:51,001 INFO - 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step #20 R -177560.81 -573386.66 -124174.15 520000.00 T= 14500.03 K 2026-07-27 20:16:54,007 INFO - step #21 R -212314.63 -562456.82 -129857.80 480000.00 T= 14470.62 K 2026-07-27 20:16:54,157 INFO - step #22 R -238845.80 -591157.48 -127688.32 480000.00 T= 14455.92 K 2026-07-27 20:16:54,500 INFO - step #23 R -354911.71 -660426.99 -134484.72 440000.00 T= 14411.80 K 2026-07-27 20:16:54,651 INFO - step #24 R -185039.26 -580865.10 -124174.15 520000.00 T= 14397.10 K 2026-07-27 20:16:54,801 INFO - step #25 T -438654.47 -632539.28 -126115.20 320000.00 T= 14382.39 K 2026-07-27 20:16:55,442 INFO - step #26 T -356627.31 -582261.88 -134365.43 360000.00 T= 14294.16 K 2026-07-27 20:16:56,383 INFO - step #27 R -349547.23 -581347.59 -128199.64 360000.00 T= 14191.23 K 2026-07-27 20:16:56,536 INFO - step #28 R -349405.55 -606062.06 -143343.50 400000.00 T= 14176.52 K 2026-07-27 20:16:56,791 INFO - step #29 R -306515.51 -676081.74 -150433.77 520000.00 T= 14147.11 K 2026-07-27 20:16:57,244 INFO - step #30 T -320334.77 -682228.88 -158105.88 520000.00 T= 14088.29 K 2026-07-27 20:16:57,397 INFO - step #31 R -143353.79 -703704.20 -159649.59 720000.00 T= 14073.59 K 2026-07-27 20:16:57,552 INFO - step #32 T -332232.99 -727812.96 -164420.03 560000.00 T= 14058.88 K 2026-07-27 20:16:57,908 INFO - step #33 R -332591.76 -730292.97 -162298.79 560000.00 T= 14044.18 K 2026-07-27 20:16:58,585 INFO - step #34 T -312754.04 -748250.23 -164503.81 600000.00 T= 13955.95 K 2026-07-27 20:16:58,841 INFO - step #35 R -299737.05 -774779.18 -164957.87 640000.00 T= 13926.54 K 2026-07-27 20:16:58,994 INFO - step #36 R -274875.11 -653815.35 -141059.76 520000.00 T= 13911.83 K 2026-07-27 20:16:59,148 INFO - step #37 R -314375.51 -676173.12 -158202.39 520000.00 T= 13897.13 K 2026-07-27 20:16:59,299 INFO - step #38 R -300548.13 -704314.37 -156233.76 560000.00 T= 13882.42 K 2026-07-27 20:16:59,453 INFO - step #39 T -53106.16 -695850.51 -157255.65 800000.00 T= 13867.72 K 2026-07-27 20:16:59,630 INFO - step #40 R 18291.59 -691046.57 -170661.84 880000.00 T= 13853.01 K 2026-07-27 20:17:00,037 INFO - step #41 R 79931.67 -640112.90 -159955.44 880000.00 T= 13838.31 K 2026-07-27 20:17:00,192 INFO - step #42 R -444972.40 -629081.40 -135891.00 320000.00 T= 13823.60 K 2026-07-27 20:17:00,347 INFO - step #43 R -486811.33 -657771.80 -149039.54 320000.00 T= 13808.90 K 2026-07-27 20:17:01,026 INFO - step #44 R -358203.39 -652033.04 -146170.35 440000.00 T= 13720.67 K 2026-07-27 20:17:01,176 INFO - step #45 T -196715.65 -608805.03 -147910.62 560000.00 T= 13705.96 K 2026-07-27 20:17:01,329 INFO - step #46 T -311502.45 -551354.49 -160147.96 400000.00 T= 13691.26 K 2026-07-27 20:17:01,594 INFO - step #47 R -233315.51 -610797.94 -142517.58 520000.00 T= 13661.85 K 2026-07-27 20:17:01,848 INFO - step #48 T -162812.89 -698405.35 -144407.54 680000.00 T= 13632.44 K 2026-07-27 20:17:02,004 INFO - step #49 T -321317.44 -699446.38 -141871.06 520000.00 T= 13617.73 K 2026-07-27 20:17:02,811 INFO - step #50 R -234817.83 -647708.47 -147109.36 560000.00 T= 13558.91 K 2026-07-27 20:17:02,963 INFO - step #51 R -265569.21 -629883.62 -155685.58 520000.00 T= 13544.21 K 2026-07-27 20:17:03,418 INFO - step #52 T -279514.44 -644573.61 -154940.83 520000.00 T= 13485.39 K 2026-07-27 20:17:04,187 INFO - step #53 T -165659.61 -694279.57 -151380.04 680000.00 T= 13382.45 K 2026-07-27 20:17:04,435 INFO - step #54 T -359870.25 -720346.60 -159523.65 520000.00 T= 13353.04 K 2026-07-27 20:17:04,980 INFO - step #55 T -270267.14 -744376.49 -165890.65 640000.00 T= 13279.52 K 2026-07-27 20:17:05,132 INFO - step #56 T -379734.99 -647450.83 -132284.16 400000.00 T= 13264.81 K 2026-07-27 20:17:05,380 INFO - step #57 T -420593.78 -677862.45 -142731.33 400000.00 T= 13235.40 K 2026-07-27 20:17:05,923 INFO - step #58 R -483616.85 -694440.26 -149176.59 360000.00 T= 13161.88 K 2026-07-27 20:17:06,172 INFO - step #59 T -308263.29 -657320.47 -130942.82 480000.00 T= 13132.47 K 2026-07-27 20:17:06,337 INFO - step #60 T -384882.20 -660128.14 -124754.06 400000.00 T= 13117.76 K 2026-07-27 20:17:06,977 INFO - step #61 R -394270.54 -669106.46 -125164.08 400000.00 T= 13088.35 K 2026-07-27 20:17:07,131 INFO - step #62 R -316653.16 -640682.95 -115970.21 440000.00 T= 13073.65 K 2026-07-27 20:17:07,283 INFO - step #63 T -325337.38 -652171.23 -113166.15 440000.00 T= 13058.94 K 2026-07-27 20:17:07,437 INFO - step #64 R -239305.13 -664327.51 -134977.62 560000.00 T= 13044.24 K 2026-07-27 20:17:07,779 INFO - step #65 T -183660.78 -641808.63 -141852.15 600000.00 T= 13000.12 K 2026-07-27 20:17:07,943 INFO - step #66 R -417871.75 -685633.70 -132238.05 400000.00 T= 12985.42 K 2026-07-27 20:17:08,313 INFO - step #67 T -235897.37 -728413.54 -147483.84 640000.00 T= 12941.30 K 2026-07-27 20:17:08,482 INFO - step #68 T -280196.18 -701172.15 -139024.03 560000.00 T= 12926.60 K 2026-07-27 20:17:08,639 INFO - step #69 R -277840.14 -698991.24 -138848.90 560000.00 T= 12911.89 K 2026-07-27 20:17:08,794 INFO - step #70 T -242826.46 -688952.89 -153873.57 600000.00 T= 12897.19 K 2026-07-27 20:17:09,056 INFO - step #71 T -303326.38 -709998.77 -153327.61 560000.00 T= 12867.78 K 2026-07-27 20:17:09,211 INFO - step #72 T -280632.68 -690992.82 -149639.86 560000.00 T= 12853.07 K 2026-07-27 20:17:09,762 INFO - step #73 T -304807.84 -747335.02 -157472.83 600000.00 T= 12779.55 K 2026-07-27 20:17:10,715 INFO - step #74 T -243587.67 -728186.18 -155401.49 640000.00 T= 12720.73 K 2026-07-27 20:17:10,992 INFO - step #75 T -353751.58 -749733.02 -164018.56 560000.00 T= 12691.32 K 2026-07-27 20:17:11,253 INFO - step #76 R -348919.50 -743446.47 -165473.03 560000.00 T= 12661.91 K 2026-07-27 20:17:12,205 INFO - step #77 R -332328.54 -738148.77 -154179.77 560000.00 T= 12529.56 K 2026-07-27 20:17:12,359 INFO - step #78 R -322618.14 -736378.01 -146240.13 560000.00 T= 12514.86 K 2026-07-27 20:17:12,515 INFO - step #79 T -365311.55 -739833.75 -145477.80 520000.00 T= 12500.15 K 2026-07-27 20:17:12,778 INFO - step #80 R -440161.35 -803489.35 -156672.00 520000.00 T= 12470.74 K 2026-07-27 20:17:12,935 INFO - step #81 T -541955.12 -845494.18 -176460.94 480000.00 T= 12456.04 K 2026-07-27 20:17:13,090 INFO - step #82 R -589292.30 -888762.59 -180529.71 480000.00 T= 12441.33 K 2026-07-27 20:17:13,566 INFO - step #83 R -493693.37 -828192.02 -185501.34 520000.00 T= 12382.51 K 2026-07-27 20:17:14,023 INFO - step #84 T -423033.62 -814505.49 -168528.13 560000.00 T= 12323.69 K 2026-07-27 20:17:14,176 INFO - step #85 T -330382.22 -819942.72 -190439.50 680000.00 T= 12308.99 K 2026-07-27 20:17:14,536 INFO - step #86 T -404723.54 -805891.80 -158831.74 560000.00 T= 12264.87 K 2026-07-27 20:17:14,791 INFO - step #87 T -465597.98 -808888.54 -176709.43 520000.00 T= 12235.46 K 2026-07-27 20:17:15,055 INFO - step #88 T -396386.65 -798936.40 -157450.25 560000.00 T= 12206.05 K 2026-07-27 20:17:15,411 INFO - step #89 T -259461.04 -848741.77 -170719.27 760000.00 T= 12161.94 K 2026-07-27 20:17:16,224 INFO - step #90 R -298050.61 -719387.04 -138663.58 560000.00 T= 12132.53 K 2026-07-27 20:17:16,382 INFO - step #91 T -355741.17 -731234.30 -144506.87 520000.00 T= 12117.82 K 2026-07-27 20:17:16,739 INFO - step #92 R -416536.62 -775825.84 -160710.78 520000.00 T= 12073.71 K 2026-07-27 20:17:17,391 INFO - step #93 R -401607.52 -759580.86 -162026.66 520000.00 T= 11985.48 K 2026-07-27 20:17:17,552 INFO - step #94 T -358374.85 -736568.50 -141806.35 520000.00 T= 11970.77 K 2026-07-27 20:17:17,809 INFO - step #95 R -445995.59 -810041.84 -155953.75 520000.00 T= 11941.36 K 2026-07-27 20:17:17,964 INFO - step #96 R -485927.27 -800961.87 -164965.39 480000.00 T= 11926.66 K 2026-07-27 20:17:18,119 INFO - step #97 T -390324.79 -782136.47 -168188.33 560000.00 T= 11911.95 K 2026-07-27 20:17:18,276 INFO - step #98 R -243321.76 -800752.48 -162569.27 720000.00 T= 11897.25 K 2026-07-27 20:17:18,661 INFO - step #99 T -92739.30 -815919.55 -156819.75 880000.00 T= 11853.13 K 2026-07-27 20:17:18,840 INFO - step #100 R -181463.20 -789326.93 -152136.27 760000.00 T= 11838.43 K 2026-07-27 20:17:18,992 INFO - step #101 T -215510.19 -722391.59 -133118.60 640000.00 T= 11823.72 K 2026-07-27 20:17:19,248 INFO - step #102 R -117088.71 -758689.10 -158399.61 800000.00 T= 11794.31 K 2026-07-27 20:17:19,400 INFO - step #103 R -95840.88 -776355.79 -159485.09 840000.00 T= 11779.61 K 2026-07-27 20:17:19,557 INFO - step #104 R -264792.45 -744585.40 -160207.05 640000.00 T= 11764.90 K 2026-07-27 20:17:20,223 INFO - step #105 T -248343.00 -752252.89 -176090.11 680000.00 T= 11676.67 K 2026-07-27 20:17:21,187 INFO - step #106 T -207583.33 -758363.96 -169219.37 720000.00 T= 11544.33 K 2026-07-27 20:17:21,338 INFO - step #107 T -217182.33 -734743.60 -162438.73 680000.00 T= 11529.62 K 2026-07-27 20:17:22,253 INFO - step #108 R -126867.37 -803935.35 -162932.02 840000.00 T= 11500.21 K 2026-07-27 20:17:22,426 INFO - step #109 R -78002.84 -789527.11 -168475.73 880000.00 T= 11485.51 K 2026-07-27 20:17:22,587 INFO - step #110 R -217674.20 -779143.63 -158530.57 720000.00 T= 11470.80 K 2026-07-27 20:17:22,845 INFO - step #111 R -227426.10 -714623.27 -152802.83 640000.00 T= 11441.39 K 2026-07-27 20:17:23,096 INFO - step #112 R -293158.96 -738968.26 -154190.70 600000.00 T= 11411.98 K 2026-07-27 20:17:23,455 INFO - step #113 R -234029.91 -720951.24 -153078.66 640000.00 T= 11367.87 K 2026-07-27 20:17:23,610 INFO - step #114 T -417021.47 -778316.87 -158704.60 520000.00 T= 11353.16 K 2026-07-27 20:17:24,590 INFO - step #115 T -365321.22 -729121.39 -156199.83 520000.00 T= 11220.82 K 2026-07-27 20:17:24,746 INFO - step #116 R -342636.48 -779102.42 -163534.06 600000.00 T= 11206.11 K 2026-07-27 20:17:25,307 INFO - step #117 R -364288.73 -727940.14 -156348.59 520000.00 T= 11132.59 K 2026-07-27 20:17:25,974 INFO - step #118 T -225648.86 -643086.21 -142562.65 560000.00 T= 11044.36 K 2026-07-27 20:17:26,135 INFO - step #119 R -312965.83 -578105.45 -134860.38 400000.00 T= 11029.65 K 2026-07-27 20:17:26,381 INFO - step #120 R -223997.62 -597906.99 -146090.63 520000.00 T= 11000.24 K 2026-07-27 20:17:26,534 INFO - step #121 T -280583.72 -647297.80 -153285.92 520000.00 T= 10985.54 K 2026-07-27 20:17:26,881 INFO - step #122 T -322780.64 -694091.17 -148689.48 520000.00 T= 10941.42 K 2026-07-27 20:17:27,033 INFO - step #123 R -326816.68 -695000.22 -151816.46 520000.00 T= 10926.72 K 2026-07-27 20:17:27,379 INFO - step #124 T -169144.79 -674196.19 -134948.60 640000.00 T= 10882.60 K 2026-07-27 20:17:28,233 INFO - step #125 T -440794.19 -727060.03 -153734.16 440000.00 T= 10764.96 K 2026-07-27 20:17:28,787 INFO - step #126 R -388828.98 -714487.61 -154341.38 480000.00 T= 10691.44 K 2026-07-27 20:17:28,938 INFO - step #127 T -119874.73 -651465.93 -148408.81 680000.00 T= 10676.73 K 2026-07-27 20:17:29,088 INFO - step #128 R -106093.69 -668811.83 -157281.86 720000.00 T= 10662.03 K 2026-07-27 20:17:29,237 INFO - step #129 R -108755.59 -599842.93 -148912.66 640000.00 T= 10647.32 K 2026-07-27 20:17:30,500 INFO - step #130 R -264225.40 -548418.37 -155807.02 440000.00 T= 10588.50 K 2026-07-27 20:17:31,780 INFO - step #131 R -251511.42 -535704.39 -155807.02 440000.00 T= 10412.04 K 2026-07-27 20:17:31,932 INFO - step #132 R -304117.03 -660411.31 -163705.72 520000.00 T= 10397.34 K 2026-07-27 20:17:32,284 INFO - step #133 T -232297.49 -584433.25 -127864.24 480000.00 T= 10353.22 K 2026-07-27 20:17:32,539 INFO - step #134 R -489526.00 -714080.60 -135445.40 360000.00 T= 10323.81 K 2026-07-27 20:17:33,096 INFO - step #135 R -561945.31 -735438.27 -146507.04 320000.00 T= 10250.29 K 2026-07-27 20:17:34,979 INFO - step #136 R -505665.83 -727128.01 -138537.82 360000.00 T= 9985.60 K 2026-07-27 20:17:35,336 INFO - step #137 T -353107.26 -747377.43 -165729.83 560000.00 T= 9941.48 K 2026-07-27 20:17:35,492 INFO - step #138 T -298629.73 -662617.57 -156012.16 520000.00 T= 9926.78 K 2026-07-27 20:17:35,645 INFO - step #139 R -509086.99 -708321.90 -160765.09 360000.00 T= 9912.07 K 2026-07-27 20:17:35,898 INFO - step #140 R -406692.66 -664701.65 -181991.01 440000.00 T= 9882.66 K 2026-07-27 20:17:38,210 INFO - step #141 R -409167.41 -667176.40 -181991.01 440000.00 T= 9544.45 K 2026-07-27 20:17:39,349 INFO - step #142 R -356364.98 -648223.42 -148141.56 440000.00 T= 9382.69 K 2026-07-27 20:17:39,503 INFO - step #143 T -360680.95 -680274.62 -160406.33 480000.00 T= 9367.99 K 2026-07-27 20:17:40,512 INFO - step #144 R -332576.14 -677827.68 -134748.45 480000.00 T= 9220.94 K 2026-07-27 20:17:40,662 INFO - step #145 T -81303.75 -728570.31 -152733.44 800000.00 T= 9206.23 K 2026-07-27 20:17:40,838 INFO - step #146 R -54079.50 -706940.35 -147139.15 800000.00 T= 9191.53 K 2026-07-27 20:17:41,184 INFO - step #147 R -86668.32 -696564.48 -150103.84 760000.00 T= 9147.41 K 2026-07-27 20:17:41,333 INFO - step #148 R -32623.70 -764672.45 -147951.24 880000.00 T= 9132.71 K 2026-07-27 20:17:41,604 INFO - step #149 T -50245.48 -821047.32 -189198.15 960000.00 T= 9103.30 K 2026-07-27 20:17:41,757 INFO - step #150 R 61897.95 -778558.24 -159543.81 1000000.00 T= 9088.59 K 2026-07-27 20:17:41,910 INFO - step #151 T 44051.19 -813999.92 -181948.89 1040000.00 T= 9073.89 K 2026-07-27 20:17:42,164 INFO - step #152 R -6892.81 -822960.39 -183932.42 1000000.00 T= 9044.48 K 2026-07-27 20:17:43,262 INFO - step #153 T 73447.74 -826398.00 -180154.26 1080000.00 T= 9029.77 K 2026-07-27 20:17:43,436 INFO - step #154 R -157717.55 -884856.52 -192861.02 920000.00 T= 9015.07 K 2026-07-27 20:17:43,727 INFO - step #155 R -99447.84 -943955.53 -195492.31 1040000.00 T= 8985.66 K 2026-07-27 20:17:44,440 INFO - step #156 T 10732.52 -911945.70 -197321.78 1120000.00 T= 8897.43 K 2026-07-27 20:17:45,247 INFO - step #157 R 34933.37 -805491.38 -159575.25 1000000.00 T= 8794.49 K 2026-07-27 20:17:45,945 INFO - step #158 T -37397.08 -820272.18 -177124.90 960000.00 T= 8706.26 K 2026-07-27 20:17:46,313 INFO - step #159 T -208859.39 -746185.01 -182674.38 720000.00 T= 8662.15 K 2026-07-27 20:17:47,183 INFO - step #160 R -145457.37 -752884.57 -192572.79 800000.00 T= 8544.51 K 2026-07-27 20:17:48,485 INFO - step #161 T -226089.37 -709149.37 -196940.00 680000.00 T= 8368.05 K 2026-07-27 20:17:49,659 INFO - step #162 R -227034.55 -711404.49 -195630.06 680000.00 T= 8206.29 K 2026-07-27 20:17:50,733 INFO - step #163 T -144781.81 -744151.09 -200630.72 800000.00 T= 8059.24 K 2026-07-27 20:17:51,091 INFO - step #164 T -178383.15 -739254.88 -199128.26 760000.00 T= 8015.13 K 2026-07-27 20:17:52,585 INFO - step #165 T -169095.26 -707216.75 -181878.51 720000.00 T= 7809.26 K 2026-07-27 20:17:52,847 INFO - step #166 T -159045.05 -791579.57 -207465.48 840000.00 T= 7779.85 K 2026-07-27 20:17:53,212 INFO - step #167 R -146157.17 -778724.41 -207432.75 840000.00 T= 7735.73 K 2026-07-27 20:17:53,681 INFO - step #168 T -152869.25 -753324.85 -199544.40 800000.00 T= 7676.91 K 2026-07-27 20:17:54,672 INFO - step #169 R -158049.65 -760811.85 -197237.80 800000.00 T= 7544.57 K 2026-07-27 20:17:54,829 INFO - step #170 R -90711.58 -782595.34 -188116.24 880000.00 T= 7529.86 K 2026-07-27 20:17:54,985 INFO - step #171 R -153208.06 -764794.93 -188413.13 800000.00 T= 7515.16 K 2026-07-27 20:17:55,236 INFO - step #172 T -225527.39 -717160.48 -188366.92 680000.00 T= 7485.75 K 2026-07-27 20:17:55,487 INFO - step #173 R -215257.34 -685000.24 -170257.10 640000.00 T= 7456.34 K 2026-07-27 20:17:55,934 INFO - step #174 R -127466.21 -654456.65 -153009.56 680000.00 T= 7397.52 K 2026-07-27 20:17:56,180 INFO - step #175 T -213429.03 -639350.75 -174078.28 600000.00 T= 7368.11 K 2026-07-27 20:17:56,717 INFO - step #176 R -137411.65 -615711.68 -161699.97 640000.00 T= 7294.58 K 2026-07-27 20:17:56,861 INFO - step #177 R -88312.48 -571702.20 -156610.28 640000.00 T= 7279.88 K 2026-07-27 20:17:57,307 INFO - step #178 R -108593.62 -592869.63 -155723.98 640000.00 T= 7221.06 K 2026-07-27 20:17:57,639 INFO - step #179 R -189331.30 -621997.19 -167334.12 600000.00 T= 7176.94 K 2026-07-27 20:17:57,784 INFO - step #180 T -234323.51 -615202.76 -179120.75 560000.00 T= 7162.24 K 2026-07-27 20:17:58,021 INFO - step #181 R -188207.65 -582078.81 -166128.84 560000.00 T= 7132.83 K 2026-07-27 20:17:59,382 INFO - step #182 R -141013.09 -517245.85 -143767.23 520000.00 T= 7103.42 K 2026-07-27 20:17:59,649 INFO - step #183 R -108959.21 -550606.97 -158352.24 600000.00 T= 7074.01 K 2026-07-27 20:17:59,901 INFO - step #184 T -61096.78 -517288.51 -143808.27 600000.00 T= 7044.60 K 2026-07-27 20:18:00,149 INFO - step #185 T -180445.53 -552281.78 -148163.74 520000.00 T= 7015.19 K 2026-07-27 20:18:00,300 INFO - step #186 R -224345.89 -554594.53 -149751.36 480000.00 T= 7000.48 K 2026-07-27 20:18:00,549 INFO - step #187 R -305492.55 -587049.05 -158443.50 440000.00 T= 6971.07 K 2026-07-27 20:18:00,816 INFO - step #188 R -209477.46 -542227.66 -147249.80 480000.00 T= 6941.66 K 2026-07-27 20:18:00,970 INFO - step #189 R -225736.88 -561195.53 -144541.35 480000.00 T= 6926.96 K 2026-07-27 20:18:02,078 INFO - step #190 R -74795.22 -524077.90 -150717.33 600000.00 T= 6765.20 K 2026-07-27 20:18:02,340 INFO - step #191 R -70690.00 -549734.83 -160955.16 640000.00 T= 6735.79 K 2026-07-27 20:18:02,886 INFO - step #192 R -122972.65 -525822.80 -157149.85 560000.00 T= 6662.27 K 2026-07-27 20:18:03,502 INFO - step #193 R -127060.59 -525731.43 -161329.16 560000.00 T= 6574.04 K 2026-07-27 20:18:04,404 INFO - step #194 R -128683.49 -524779.24 -163904.26 560000.00 T= 6441.69 K 2026-07-27 20:18:04,839 INFO - step #195 R -241327.44 -559998.28 -161329.16 480000.00 T= 6382.87 K 2026-07-27 20:18:04,988 INFO - step #196 R -243387.38 -560831.13 -162556.25 480000.00 T= 6368.17 K 2026-07-27 20:18:05,917 INFO - step #197 R -107458.89 -507111.63 -160347.26 560000.00 T= 6235.82 K 2026-07-27 20:18:06,248 INFO - step #198 R -102794.86 -502355.65 -160439.22 560000.00 T= 6191.71 K 2026-07-27 20:18:06,493 INFO - step #199 R -102523.48 -502084.27 -160439.22 560000.00 T= 6162.30 K 2026-07-27 20:18:06,656 INFO - step #200 T -122438.68 -482100.98 -160337.70 520000.00 T= 6147.59 K 2026-07-27 20:18:09,419 INFO - step #201 T -177074.46 -458555.53 -158518.93 440000.00 T= 6088.77 K 2026-07-27 20:18:09,844 INFO - step #202 R -128647.03 -423395.79 -145251.24 440000.00 T= 6029.95 K 2026-07-27 20:18:10,168 INFO - step #203 R -66535.32 -417150.66 -129384.66 480000.00 T= 5985.84 K 2026-07-27 20:18:10,406 INFO - step #204 T -235433.09 -470970.95 -124462.14 360000.00 T= 5956.43 K 2026-07-27 20:18:10,553 INFO - step #205 R -197279.32 -474169.60 -123109.72 400000.00 T= 5941.72 K 2026-07-27 20:18:10,698 INFO - step #206 T -288028.49 -500271.04 -147757.45 360000.00 T= 5927.02 K 2026-07-27 20:18:10,848 INFO - step #207 R -322754.12 -491539.58 -151214.54 320000.00 T= 5912.31 K 2026-07-27 20:18:10,993 INFO - step #208 T -237030.66 -466318.96 -130711.70 360000.00 T= 5897.61 K 2026-07-27 20:18:11,135 INFO - step #209 R -346790.34 -443893.42 -102896.92 200000.00 T= 5882.90 K 2026-07-27 20:18:11,725 INFO - step #210 R -345697.46 -436011.23 -109686.23 200000.00 T= 5794.67 K 2026-07-27 20:18:12,133 INFO - step #211 R -272738.62 -467124.06 -125614.55 320000.00 T= 5735.85 K 2026-07-27 20:18:12,363 INFO - step #212 R -331979.57 -424646.33 -107333.24 200000.00 T= 5706.44 K 2026-07-27 20:18:12,592 INFO - step #213 R -335561.13 -424592.64 -110968.48 200000.00 T= 5677.03 K 2026-07-27 20:18:12,819 INFO - step #214 T -304516.18 -384619.55 -119896.64 200000.00 T= 5647.62 K 2026-07-27 20:18:13,043 INFO - step #215 R -331745.73 -370506.03 -121239.71 160000.00 T= 5618.21 K 2026-07-27 20:18:13,180 INFO - step #216 R -336852.04 -381164.63 -115687.41 160000.00 T= 5603.51 K 2026-07-27 20:18:15,155 INFO - step #217 R -330179.51 -373161.85 -117017.66 160000.00 T= 5529.98 K 2026-07-27 20:18:15,312 INFO - step #218 T -290546.43 -325316.46 -125229.97 160000.00 T= 5515.28 K 2026-07-27 20:18:15,567 INFO - step #219 R -284535.22 -339803.89 -104731.33 160000.00 T= 5485.87 K 2026-07-27 20:18:16,091 INFO - step #220 R -289161.41 -336197.37 -112964.04 160000.00 T= 5412.34 K 2026-07-27 20:18:16,320 INFO - step #221 R -287496.13 -336502.99 -110993.14 160000.00 T= 5382.93 K 2026-07-27 20:18:16,465 INFO - step #222 R -279625.58 -293589.26 -106036.32 120000.00 T= 5368.23 K 2026-07-27 20:18:16,608 INFO - step #223 T -278033.18 -297810.27 -100222.91 120000.00 T= 5353.52 K 2026-07-27 20:18:16,751 INFO - step #224 T -243548.91 -278514.95 -85033.96 120000.00 T= 5338.82 K 2026-07-27 20:18:17,161 INFO - step #225 T -250758.24 -282875.50 -87882.74 120000.00 T= 5280.00 K 2026-07-27 20:18:17,301 INFO - step #226 R -253857.45 -282873.79 -90983.67 120000.00 T= 5265.29 K 2026-07-27 20:18:17,446 INFO - step #227 T -274416.88 -294838.91 -99577.96 120000.00 T= 5250.59 K 2026-07-27 20:18:17,674 INFO - step #228 R -268713.05 -289128.11 -99584.94 120000.00 T= 5221.18 K 2026-07-27 20:18:17,899 INFO - step #229 T -272479.84 -294396.55 -98083.28 120000.00 T= 5191.77 K 2026-07-27 20:18:18,041 INFO - step #230 T -318961.24 -324378.52 -114582.73 120000.00 T= 5177.06 K 2026-07-27 20:18:18,184 INFO - step #231 T -308702.83 -419210.54 -129492.29 240000.00 T= 5162.36 K 2026-07-27 20:18:18,773 INFO - step #232 T -269090.17 -389217.29 -119872.88 240000.00 T= 5074.13 K 2026-07-27 20:18:19,000 INFO - step #233 T -398170.77 -402586.04 -115584.72 120000.00 T= 5044.72 K 2026-07-27 20:18:19,143 INFO - step #234 R -395666.34 -429090.45 -126575.89 160000.00 T= 5030.01 K 2026-07-27 20:18:19,550 INFO - step #235 R -398129.44 -404112.45 -114017.00 120000.00 T= 4971.19 K 2026-07-27 20:18:19,692 INFO - step #236 R -404264.88 -405528.71 -118736.17 120000.00 T= 4956.49 K 2026-07-27 20:18:20,186 INFO - step #237 T -495919.83 -434971.92 -140947.91 80000.00 T= 4882.96 K 2026-07-27 20:18:20,501 INFO - step #238 R -488787.52 -426619.00 -142168.52 80000.00 T= 4838.85 K 2026-07-27 20:18:20,907 INFO - step #239 T -553898.93 -431622.14 -162276.79 40000.00 T= 4780.03 K 2026-07-27 20:18:21,489 INFO - step #240 R -525215.10 -444831.44 -160383.66 80000.00 T= 4691.80 K 2026-07-27 20:18:22,153 INFO - step #241 R -515712.44 -437265.13 -158447.31 80000.00 T= 4588.86 K 2026-07-27 20:18:22,307 INFO - step #242 R -544991.61 -423230.25 -161761.36 40000.00 T= 4574.16 K 2026-07-27 20:18:22,453 INFO - step #243 T -552236.38 -422741.93 -169494.44 40000.00 T= 4559.45 K 2026-07-27 20:18:22,594 INFO - step #244 T -524374.38 -410296.52 -154077.86 40000.00 T= 4544.75 K 2026-07-27 20:18:22,819 INFO - step #245 T -526587.24 -407472.88 -159114.37 40000.00 T= 4515.34 K 2026-07-27 20:18:23,131 INFO - step #246 T -576708.04 -432366.10 -184341.94 40000.00 T= 4471.22 K 2026-07-27 20:18:23,623 INFO - step #247 T -581308.19 -475644.98 -185663.21 80000.00 T= 4397.70 K 2026-07-27 20:18:23,965 INFO - step #248 T -558391.65 -446050.07 -192341.59 80000.00 T= 4353.58 K 2026-07-27 20:18:24,126 INFO - step #249 T -587091.44 -467842.03 -199249.41 80000.00 T= 4338.88 K 2026-07-27 20:18:24,270 INFO - step #250 T -662312.02 -511784.12 -230527.90 80000.00 T= 4324.17 K 2026-07-27 20:18:24,414 INFO - step #251 R -726195.78 -522596.41 -243599.37 40000.00 T= 4309.47 K 2026-07-27 20:18:24,736 INFO - step #252 T -624794.65 -499540.01 -205254.64 80000.00 T= 4265.35 K 2026-07-27 20:18:24,880 INFO - step #253 T -726507.28 -520678.56 -245828.72 40000.00 T= 4250.65 K 2026-07-27 20:18:28,306 INFO - step #254 R -726782.34 -520953.62 -245828.72 40000.00 T= 3691.86 K 2026-07-27 20:18:31,195 INFO - step #255 T -683797.61 -531074.74 -232722.87 80000.00 T= 3221.30 K 2026-07-27 20:18:31,461 INFO - step #256 R -613361.37 -489977.30 -203384.07 80000.00 T= 3191.89 K 2026-07-27 20:18:33,322 INFO - step #257 T -627014.85 -473905.13 -193109.72 40000.00 T= 3162.48 K 2026-07-27 20:18:33,488 INFO - step #258 R -619863.48 -470096.63 -189766.85 40000.00 T= 3147.77 K 2026-07-27 20:18:33,861 INFO - step #259 T -619298.34 -470428.46 -188869.88 40000.00 T= 3103.66 K 2026-07-27 20:18:34,021 INFO - step #260 R -608198.21 -487006.00 -201192.22 80000.00 T= 3088.95 K 2026-07-27 20:18:34,178 INFO - step #261 R -619822.39 -459977.58 -199844.81 40000.00 T= 3074.25 K 2026-07-27 20:18:34,704 INFO - step #262 T -656698.11 -487844.69 -208853.42 40000.00 T= 3000.72 K 2026-07-27 20:18:34,951 INFO - step #263 R -664451.92 -495399.28 -209052.64 40000.00 T= 2971.31 K 2026-07-27 20:18:35,099 INFO - step #264 R -683901.41 -516140.69 -207760.72 40000.00 T= 2956.61 K 2026-07-27 20:18:35,437 INFO - step #265 R -663481.90 -498930.56 -204551.34 40000.00 T= 2912.49 K 2026-07-27 20:18:35,586 INFO - step #266 R -651091.82 -492233.70 -198858.12 40000.00 T= 2897.79 K 2026-07-27 20:18:35,735 INFO - step #267 R -674726.48 -534063.12 -220663.36 80000.00 T= 2883.08 K 2026-07-27 20:18:36,856 INFO - step #268 T -682996.07 -520591.55 -242404.52 80000.00 T= 2721.33 K 2026-07-27 20:18:37,367 INFO - step #269 R -728607.82 -541247.87 -227359.95 40000.00 T= 2662.51 K 2026-07-27 20:18:38,698 INFO - step #270 R -724144.15 -537942.55 -226201.61 40000.00 T= 2500.75 K 2026-07-27 20:18:40,641 INFO - step #271 R -725455.96 -538096.01 -227359.95 40000.00 T= 2236.06 K 2026-07-27 20:18:42,439 INFO - step #272 R -729160.26 -534694.27 -234465.99 40000.00 T= 1986.08 K 2026-07-27 20:18:46,497 INFO - step #273 R -729160.26 -534694.27 -234465.99 40000.00 T= 1427.29 K 2026-07-27 20:18:47,297 INFO - step #274 R -725455.96 -538096.01 -227359.95 40000.00 T= 1324.35 K 2026-07-27 20:18:50,279 INFO - step #275 R -730109.31 -538356.40 -231752.91 40000.00 T= 912.61 K 2026-07-27 20:18:53,972 INFO - step #276 R -721192.93 -531894.88 -229298.04 40000.00 T= 412.64 K 2026-07-27 20:18:54,715 INFO - step #277 R -728028.53 -537384.83 -230643.70 40000.00 T= 324.41 K 2026-07-27 20:18:56,194 INFO - save long traj 2026-07-27 20:18:56,305 INFO - save best.pdb 2026-07-27 20:18:57,191 INFO - start - parameters: File name /home/rpdock/web/media/jobs/6a8b6219-b54a-4582-8861-18ffe22a440f//ref_struc/na-prot_8674/na-prot_8674.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-07-27 20:18:57,931 INFO - step #1 R 15469.34 -795527.39 -149003.27 960000.00 T= 15000.00 K 2026-07-27 20:18:58,191 INFO - step #2 R -125874.16 -773646.05 -152228.10 800000.00 T= 14970.59 K 2026-07-27 20:18:58,461 INFO - step #3 R 61333.07 -804218.33 -174448.60 1040000.00 T= 14941.18 K 2026-07-27 20:18:58,949 INFO - step #4 T -220581.99 -850838.86 -169743.13 800000.00 T= 14882.36 K 2026-07-27 20:18:59,326 INFO - step #5 R -343956.95 -842226.10 -181730.85 680000.00 T= 14838.25 K 2026-07-27 20:18:59,822 INFO - step #6 R -317884.52 -798558.83 -159325.69 640000.00 T= 14794.13 K 2026-07-27 20:18:59,995 INFO - step #7 R -304759.31 -787299.97 -157459.34 640000.00 T= 14779.43 K 2026-07-27 20:19:00,161 INFO - step #8 T -372683.40 -838779.21 -173904.19 640000.00 T= 14764.72 K 2026-07-27 20:19:00,430 INFO - step #9 R -398445.55 -815362.32 -183083.23 600000.00 T= 14735.31 K 2026-07-27 20:19:00,626 INFO - step #10 R -241393.96 -869916.80 -171477.15 800000.00 T= 14720.61 K 2026-07-27 20:19:00,802 INFO - step #11 T -274653.11 -850321.11 -184331.99 760000.00 T= 14705.90 K 2026-07-27 20:19:00,960 INFO - step #12 T 97054.09 -772593.38 -170352.54 1040000.00 T= 14691.20 K 2026-07-27 20:19:01,291 INFO - step #13 R 95830.23 -772593.38 -171576.40 1040000.00 T= 14676.49 K 2026-07-27 20:19:01,455 INFO - step #14 R -311725.17 -706060.00 -165665.17 560000.00 T= 14661.79 K 2026-07-27 20:19:01,975 INFO - step #15 T -353666.63 -707671.70 -165994.92 520000.00 T= 14602.97 K 2026-07-27 20:19:02,148 INFO - step #16 R -362692.46 -716697.54 -165994.92 520000.00 T= 14588.26 K 2026-07-27 20:19:02,321 INFO - step #17 R -79938.10 -815622.19 -184315.91 920000.00 T= 14573.56 K 2026-07-27 20:19:03,253 INFO - step #18 R -401486.59 -819179.04 -182307.55 600000.00 T= 14455.92 K 2026-07-27 20:19:04,413 INFO - step #19 R -353448.71 -752626.11 -160822.59 560000.00 T= 14338.28 K 2026-07-27 20:19:04,615 INFO - step #20 T -339835.21 -811541.86 -168293.34 640000.00 T= 14323.57 K 2026-07-27 20:19:04,789 INFO - step #21 T -257815.68 -845014.86 -172800.82 760000.00 T= 14308.87 K 2026-07-27 20:19:04,951 INFO - step #22 R -316161.19 -831694.35 -164466.84 680000.00 T= 14294.16 K 2026-07-27 20:19:05,214 INFO - step #23 R -141268.33 -761667.21 -139601.13 760000.00 T= 14264.75 K 2026-07-27 20:19:05,476 INFO - step #24 R -128671.68 -750344.05 -138327.62 760000.00 T= 14235.34 K 2026-07-27 20:19:05,682 INFO - step #25 T -316666.05 -779922.53 -136743.52 600000.00 T= 14220.64 K 2026-07-27 20:19:06,217 INFO - step #26 R -438756.48 -789119.36 -169637.12 520000.00 T= 14191.23 K 2026-07-27 20:19:06,491 INFO - step #27 T -422733.25 -793663.40 -149069.85 520000.00 T= 14161.82 K 2026-07-27 20:19:06,916 INFO - step #28 T -399884.85 -771613.77 -148271.08 520000.00 T= 14117.70 K 2026-07-27 20:19:07,311 INFO - step #29 R -454513.47 -839719.40 -174794.07 560000.00 T= 14073.59 K 2026-07-27 20:19:07,967 INFO - step #30 T -290480.65 -851046.95 -159433.70 720000.00 T= 14000.06 K 2026-07-27 20:19:08,177 INFO - step #31 T -143447.98 -840204.94 -183243.03 880000.00 T= 13985.36 K 2026-07-27 20:19:08,687 INFO - step #32 T -283412.22 -831819.43 -171592.79 720000.00 T= 13970.65 K 2026-07-27 20:19:08,850 INFO - step #33 R -367746.21 -777339.37 -150406.84 560000.00 T= 13955.95 K 2026-07-27 20:19:09,010 INFO - step #34 R -414592.71 -785866.48 -148726.23 520000.00 T= 13941.24 K 2026-07-27 20:19:10,009 INFO - step #35 R -405387.65 -778030.98 -147356.67 520000.00 T= 13823.60 K 2026-07-27 20:19:10,479 INFO - step #36 R -406253.89 -776519.47 -149734.42 520000.00 T= 13764.78 K 2026-07-27 20:19:10,670 INFO - step #37 R -403091.63 -802661.31 -160430.32 560000.00 T= 13750.08 K 2026-07-27 20:19:10,855 INFO - step #38 T -457849.94 -743208.21 -154641.72 440000.00 T= 13735.37 K 2026-07-27 20:19:11,022 INFO - step #39 T -418783.68 -803622.00 -175161.67 560000.00 T= 13720.67 K 2026-07-27 20:19:12,391 INFO - step #40 T -424684.21 -811514.18 -173170.03 560000.00 T= 13603.03 K 2026-07-27 20:19:12,620 INFO - step #41 T -433745.54 -832869.43 -160876.11 560000.00 T= 13588.32 K 2026-07-27 20:19:13,416 INFO - step #42 R -422016.41 -956774.87 -225241.54 760000.00 T= 13485.39 K 2026-07-27 20:19:13,931 INFO - step #43 R -443351.68 -842475.57 -160876.11 560000.00 T= 13426.57 K 2026-07-27 20:19:14,190 INFO - step #44 T -547159.73 -817647.94 -169511.79 440000.00 T= 13397.16 K 2026-07-27 20:19:14,871 INFO - step #45 R -511124.84 -791571.25 -159553.59 440000.00 T= 13323.63 K 2026-07-27 20:19:15,030 INFO - step #46 R -503221.83 -884299.68 -218922.14 600000.00 T= 13308.93 K 2026-07-27 20:19:15,399 INFO - step #47 R -292892.93 -877791.22 -215101.71 800000.00 T= 13264.81 K 2026-07-27 20:19:15,944 INFO - step #48 T -74072.42 -849427.39 -184645.03 960000.00 T= 13250.11 K 2026-07-27 20:19:16,106 INFO - step #49 T -359927.41 -847248.35 -192679.05 680000.00 T= 13235.40 K 2026-07-27 20:19:16,268 INFO - step #50 T -320645.99 -825643.12 -175002.88 680000.00 T= 13220.70 K 2026-07-27 20:19:16,802 INFO - step #51 T -305793.59 -784448.02 -161345.56 640000.00 T= 13161.88 K 2026-07-27 20:19:16,971 INFO - step #52 T -451375.69 -787140.00 -184235.70 520000.00 T= 13147.17 K 2026-07-27 20:19:17,747 INFO - step #53 R -464543.04 -795904.90 -188638.14 520000.00 T= 13058.94 K 2026-07-27 20:19:17,904 INFO - step #54 T -488002.87 -824915.28 -183087.59 520000.00 T= 13044.24 K 2026-07-27 20:19:18,061 INFO - step #55 R -499701.11 -835379.64 -184321.46 520000.00 T= 13029.53 K 2026-07-27 20:19:18,222 INFO - step #56 T -401219.25 -885177.36 -196041.89 680000.00 T= 13014.83 K 2026-07-27 20:19:18,494 INFO - step #57 R -334140.24 -858019.96 -196120.28 720000.00 T= 12985.42 K 2026-07-27 20:19:18,804 INFO - step #58 R -371418.51 -855408.73 -196009.77 680000.00 T= 12956.01 K 2026-07-27 20:19:19,656 INFO - step #59 R -400100.93 -855517.55 -184583.38 640000.00 T= 12911.89 K 2026-07-27 20:19:19,926 INFO - step #60 T -328923.76 -838071.90 -170851.86 680000.00 T= 12882.48 K 2026-07-27 20:19:20,082 INFO - step #61 T -302661.82 -733252.65 -169409.17 600000.00 T= 12867.78 K 2026-07-27 20:19:20,343 INFO - step #62 R -306393.15 -735471.96 -170921.19 600000.00 T= 12838.37 K 2026-07-27 20:19:20,683 INFO - step #63 R -274350.33 -711356.63 -162993.69 600000.00 T= 12808.96 K 2026-07-27 20:19:20,838 INFO - step #64 R -258191.40 -697812.08 -160379.32 600000.00 T= 12794.25 K 2026-07-27 20:19:21,091 INFO - step #65 R -263029.32 -702650.00 -160379.32 600000.00 T= 12764.84 K 2026-07-27 20:19:21,466 INFO - step #66 R -237141.28 -811071.14 -186070.14 760000.00 T= 12720.73 K 2026-07-27 20:19:21,672 INFO - step #67 R -232993.99 -810640.59 -182353.40 760000.00 T= 12706.02 K 2026-07-27 20:19:21,930 INFO - step #68 R -272425.91 -763518.90 -188907.01 680000.00 T= 12676.61 K 2026-07-27 20:19:22,667 INFO - step #69 R -245220.12 -738423.30 -186796.82 680000.00 T= 12588.38 K 2026-07-27 20:19:22,954 INFO - step #70 T -484418.36 -786904.02 -177514.34 480000.00 T= 12558.97 K 2026-07-27 20:19:23,422 INFO - step #71 R -178810.22 -711971.16 -146839.06 680000.00 T= 12500.15 K 2026-07-27 20:19:24,781 INFO - step #72 T -36518.30 -715807.35 -160710.95 840000.00 T= 12397.22 K 2026-07-27 20:19:24,943 INFO - step #73 T -94280.56 -761963.38 -172317.18 840000.00 T= 12382.51 K 2026-07-27 20:19:25,098 INFO - step #74 T -153791.83 -772434.22 -181357.61 800000.00 T= 12367.81 K 2026-07-27 20:19:25,308 INFO - step #75 R -262991.73 -765869.69 -177122.04 680000.00 T= 12353.10 K 2026-07-27 20:19:25,498 INFO - step #76 R -241383.41 -748537.66 -172845.75 680000.00 T= 12338.40 K 2026-07-27 20:19:25,816 INFO - step #77 T -278738.93 -849018.03 -189720.90 760000.00 T= 12308.99 K 2026-07-27 20:19:26,074 INFO - step #78 R -258011.11 -871555.63 -186455.48 800000.00 T= 12279.58 K 2026-07-27 20:19:26,268 INFO - step #79 T -248930.04 -895539.63 -193390.41 840000.00 T= 12264.87 K 2026-07-27 20:19:26,429 INFO - step #80 R -491429.41 -879316.02 -212113.39 600000.00 T= 12250.17 K 2026-07-27 20:19:27,064 INFO - step #81 T -428579.63 -845711.24 -182868.39 600000.00 T= 12176.64 K 2026-07-27 20:19:27,427 INFO - step #82 T -294000.97 -739086.85 -154914.11 600000.00 T= 12132.53 K 2026-07-27 20:19:27,933 INFO - step #83 T -198793.05 -683110.05 -155683.00 640000.00 T= 12073.71 K 2026-07-27 20:19:28,747 INFO - step #84 T -240591.72 -668078.28 -172513.44 600000.00 T= 11970.77 K 2026-07-27 20:19:29,008 INFO - step #85 T -219866.52 -654713.84 -165152.68 600000.00 T= 11941.36 K 2026-07-27 20:19:29,500 INFO - step #86 T -221602.48 -725469.73 -176132.75 680000.00 T= 11882.54 K 2026-07-27 20:19:29,665 INFO - step #87 R -410155.70 -749600.56 -180555.14 520000.00 T= 11867.84 K 2026-07-27 20:19:31,722 INFO - step #88 T -409866.42 -744689.58 -185176.83 520000.00 T= 11691.38 K 2026-07-27 20:19:31,991 INFO - step #89 T -474672.99 -783625.10 -171047.89 480000.00 T= 11661.97 K 2026-07-27 20:19:32,147 INFO - step #90 R -484621.76 -789266.15 -175355.61 480000.00 T= 11647.26 K 2026-07-27 20:19:32,301 INFO - step #91 T -388296.38 -814802.05 -173494.33 600000.00 T= 11632.56 K 2026-07-27 20:19:32,631 INFO - step #92 R -327009.46 -821540.61 -185468.85 680000.00 T= 11603.15 K 2026-07-27 20:19:32,889 INFO - step #93 R -304750.46 -807233.61 -177516.84 680000.00 T= 11573.74 K 2026-07-27 20:19:33,152 INFO - step #94 T -283253.12 -874042.35 -209210.78 800000.00 T= 11544.33 K 2026-07-27 20:19:33,708 INFO - step #95 T -284503.59 -849166.87 -195336.72 760000.00 T= 11485.51 K 2026-07-27 20:19:34,094 INFO - step #96 T -416325.85 -828623.11 -187702.74 600000.00 T= 11441.39 K 2026-07-27 20:19:34,254 INFO - step #97 T -411482.98 -930227.24 -201255.74 720000.00 T= 11426.69 K 2026-07-27 20:19:34,463 INFO - step #98 T -462971.89 -852837.25 -210134.63 600000.00 T= 11411.98 K 2026-07-27 20:19:34,771 INFO - step #99 R -420318.85 -853045.75 -207273.10 640000.00 T= 11382.57 K 2026-07-27 20:19:35,138 INFO - step #100 T -544528.72 -802483.54 -182045.18 440000.00 T= 11338.46 K 2026-07-27 20:19:36,003 INFO - step #101 T -397236.34 -846838.15 -190398.19 640000.00 T= 11220.82 K 2026-07-27 20:19:36,266 INFO - step #102 R -469975.70 -870104.70 -199871.00 600000.00 T= 11191.41 K 2026-07-27 20:19:36,550 INFO - step #103 T -602940.91 -847368.01 -195572.89 440000.00 T= 11162.00 K 2026-07-27 20:19:37,233 INFO - step #104 R -603387.46 -847712.02 -195675.45 440000.00 T= 11073.77 K 2026-07-27 20:19:38,643 INFO - step #105 R -455947.37 -854359.19 -201588.19 600000.00 T= 10985.54 K 2026-07-27 20:19:38,925 INFO - step #106 T -200696.62 -775606.55 -185090.06 760000.00 T= 10956.13 K 2026-07-27 20:19:39,202 INFO - step #107 R -270997.78 -796019.86 -194977.92 720000.00 T= 10926.72 K 2026-07-27 20:19:39,793 INFO - step #108 R -206151.63 -697808.79 -148342.83 640000.00 T= 10853.19 K 2026-07-27 20:19:39,949 INFO - step #109 R -152951.64 -713271.41 -159680.23 720000.00 T= 10838.49 K 2026-07-27 20:19:40,319 INFO - step #110 R -150319.67 -710639.44 -159680.23 720000.00 T= 10794.37 K 2026-07-27 20:19:40,473 INFO - step #111 T -194726.43 -676111.55 -158614.88 640000.00 T= 10779.67 K 2026-07-27 20:19:40,627 INFO - step #112 T -231270.90 -730065.41 -181205.49 680000.00 T= 10764.96 K 2026-07-27 20:19:40,884 INFO - step #113 R -77459.29 -702256.68 -175202.60 800000.00 T= 10735.55 K 2026-07-27 20:19:41,036 INFO - step #114 T -208983.35 -628327.86 -140655.50 560000.00 T= 10720.85 K 2026-07-27 20:19:41,216 INFO - step #115 R -186148.90 -732626.64 -173522.27 720000.00 T= 10706.14 K 2026-07-27 20:19:43,326 INFO - step #116 R -394365.80 -678288.50 -156077.31 440000.00 T= 10412.04 K 2026-07-27 20:19:43,884 INFO - step #117 R -275881.99 -732528.36 -183353.63 640000.00 T= 10338.52 K 2026-07-27 20:19:44,139 INFO - step #118 T -293934.50 -806293.16 -167641.34 680000.00 T= 10309.11 K 2026-07-27 20:19:44,393 INFO - step #119 R -311428.91 -793767.64 -157661.26 640000.00 T= 10279.70 K 2026-07-27 20:19:44,656 INFO - step #120 T -303890.79 -755227.86 -188662.92 640000.00 T= 10250.29 K 2026-07-27 20:19:45,116 INFO - step #121 T -369102.68 -863925.69 -225177.00 720000.00 T= 10191.47 K 2026-07-27 20:19:45,274 INFO - step #122 T -296245.01 -890632.28 -205612.73 800000.00 T= 10176.76 K 2026-07-27 20:19:45,539 INFO - step #123 T -392827.35 -906024.46 -206802.89 720000.00 T= 10147.35 K 2026-07-27 20:19:46,782 INFO - step #124 T -300429.38 -868386.55 -192042.83 760000.00 T= 9985.60 K 2026-07-27 20:19:46,938 INFO - step #125 T -248035.80 -810764.11 -197271.69 760000.00 T= 9970.89 K 2026-07-27 20:19:47,897 INFO - step #126 T -370253.93 -894075.33 -196178.60 720000.00 T= 9956.19 K 2026-07-27 20:19:48,073 INFO - step #127 T -339734.43 -979263.11 -240471.32 880000.00 T= 9941.48 K 2026-07-27 20:19:48,709 INFO - step #128 R -335749.40 -975278.08 -240471.32 880000.00 T= 9867.96 K 2026-07-27 20:19:49,088 INFO - step #129 T -474902.51 -899692.78 -215209.73 640000.00 T= 9823.84 K 2026-07-27 20:19:49,688 INFO - step #130 R -485178.18 -908856.08 -216322.10 640000.00 T= 9750.32 K 2026-07-27 20:19:49,960 INFO - step #131 T -399755.74 -926791.73 -232964.01 760000.00 T= 9720.91 K 2026-07-27 20:19:50,123 INFO - step #132 R -246924.29 -934826.15 -232098.13 920000.00 T= 9706.20 K 2026-07-27 20:19:50,286 INFO - step #133 R -248598.83 -935189.37 -233409.46 920000.00 T= 9691.50 K 2026-07-27 20:19:50,566 INFO - step #134 R -416740.33 -828879.74 -187860.58 600000.00 T= 9662.09 K 2026-07-27 20:19:51,143 INFO - step #135 T -401041.32 -826682.43 -174358.89 600000.00 T= 9588.56 K 2026-07-27 20:19:51,302 INFO - step #136 T -234489.94 -839779.00 -194710.95 800000.00 T= 9573.86 K 2026-07-27 20:19:51,463 INFO - step #137 T -460220.61 -880377.82 -219842.80 640000.00 T= 9559.15 K 2026-07-27 20:19:52,088 INFO - step #138 T -651771.99 -918375.71 -213396.28 480000.00 T= 9485.63 K 2026-07-27 20:19:52,925 INFO - step #139 R -651764.64 -918368.36 -213396.28 480000.00 T= 9382.69 K 2026-07-27 20:19:53,088 INFO - step #140 T -455099.56 -853973.46 -201126.10 600000.00 T= 9367.99 K 2026-07-27 20:19:53,250 INFO - step #141 R -431210.02 -854943.81 -216266.21 640000.00 T= 9353.28 K 2026-07-27 20:19:53,644 INFO - step #142 R -454006.31 -854032.05 -199974.26 600000.00 T= 9309.17 K 2026-07-27 20:19:53,910 INFO - step #143 T -223467.12 -861269.85 -202197.27 840000.00 T= 9279.76 K 2026-07-27 20:19:54,391 INFO - step #144 T -293284.82 -916157.64 -217127.18 840000.00 T= 9220.94 K 2026-07-27 20:19:54,563 INFO - step #145 R -356700.94 -939302.13 -217398.81 800000.00 T= 9206.23 K 2026-07-27 20:19:54,725 INFO - step #146 T -495093.73 -857144.47 -197949.26 560000.00 T= 9191.53 K 2026-07-27 20:19:55,413 INFO - step #147 R -515250.64 -876054.64 -199196.00 560000.00 T= 9103.30 K 2026-07-27 20:19:56,430 INFO - step #148 T -528086.94 -839532.61 -208554.33 520000.00 T= 8970.95 K 2026-07-27 20:19:57,448 INFO - step #149 R -579800.47 -883952.56 -215847.91 520000.00 T= 8838.61 K 2026-07-27 20:19:58,697 INFO - step #150 R -575257.44 -881872.50 -213384.95 520000.00 T= 8676.85 K 2026-07-27 20:20:00,147 INFO - step #151 R -532048.34 -840297.64 -211750.70 520000.00 T= 8618.03 K 2026-07-27 20:20:00,457 INFO - step #152 R -373933.80 -906831.85 -227101.95 760000.00 T= 8588.62 K 2026-07-27 20:20:03,415 INFO - step #153 T -398240.98 -874302.46 -203938.53 680000.00 T= 8221.00 K 2026-07-27 20:20:03,583 INFO - step #154 T -500989.35 -937100.89 -243888.46 680000.00 T= 8206.29 K 2026-07-27 20:20:05,805 INFO - step #155 T -334552.40 -872216.14 -222336.26 760000.00 T= 7926.90 K 2026-07-27 20:20:06,188 INFO - step #156 R -346108.15 -881704.35 -224403.81 760000.00 T= 7882.78 K 2026-07-27 20:20:06,700 INFO - step #157 R -211784.87 -896051.71 -235733.16 920000.00 T= 7823.96 K 2026-07-27 20:20:06,989 INFO - step #158 T -359480.81 -874199.52 -205281.29 720000.00 T= 7794.55 K 2026-07-27 20:20:07,295 INFO - step #159 R -469093.32 -899975.89 -209117.42 640000.00 T= 7765.14 K 2026-07-27 20:20:07,911 INFO - step #160 R -447313.61 -847052.83 -200260.78 600000.00 T= 7691.62 K 2026-07-27 20:20:08,307 INFO - step #161 R -478227.03 -868626.46 -209600.57 600000.00 T= 7647.50 K 2026-07-27 20:20:08,826 INFO - step #162 R -487334.43 -877917.82 -209416.61 600000.00 T= 7588.68 K 2026-07-27 20:20:08,991 INFO - step #163 R -515212.71 -891595.74 -223616.96 600000.00 T= 7573.98 K 2026-07-27 20:20:09,266 INFO - step #164 R -498548.52 -923186.10 -215362.42 640000.00 T= 7544.57 K 2026-07-27 20:20:09,777 INFO - step #165 R -485809.66 -912028.19 -213781.48 640000.00 T= 7485.75 K 2026-07-27 20:20:12,250 INFO - step #166 T -514840.94 -925541.21 -229299.72 640000.00 T= 7162.24 K 2026-07-27 20:20:12,640 INFO - step #167 R -517602.41 -863711.09 -213891.32 560000.00 T= 7118.12 K 2026-07-27 20:20:15,642 INFO - step #168 T -476357.92 -862712.43 -213645.50 600000.00 T= 6721.09 K 2026-07-27 20:20:16,578 INFO - step #169 R -494954.47 -912826.08 -222128.39 640000.00 T= 6603.45 K 2026-07-27 20:20:17,724 INFO - step #170 T -570854.66 -937518.31 -233336.36 600000.00 T= 6456.40 K 2026-07-27 20:20:19,442 INFO - step #171 R -504112.03 -919758.26 -224353.77 640000.00 T= 6235.82 K 2026-07-27 20:20:19,616 INFO - step #172 R -522007.54 -937951.58 -224055.96 640000.00 T= 6221.12 K 2026-07-27 20:20:20,635 INFO - step #173 R -511600.69 -888483.83 -223116.86 600000.00 T= 6088.77 K 2026-07-27 20:20:21,429 INFO - step #174 R -506885.17 -898183.11 -208702.06 600000.00 T= 5985.84 K 2026-07-27 20:20:23,895 INFO - step #175 R -498759.81 -885410.01 -213349.80 600000.00 T= 5838.79 K 2026-07-27 20:20:24,319 INFO - step #176 R -503039.44 -879358.63 -223680.80 600000.00 T= 5794.67 K 2026-07-27 20:20:24,625 INFO - step #177 T -452540.65 -877887.47 -214653.18 640000.00 T= 5765.26 K 2026-07-27 20:20:24,792 INFO - step #178 R -510755.95 -856436.39 -214319.56 560000.00 T= 5750.56 K 2026-07-27 20:20:25,406 INFO - step #179 R -510755.95 -856436.39 -214319.56 560000.00 T= 5677.03 K 2026-07-27 20:20:25,592 INFO - step #180 T -416525.40 -921282.84 -215242.57 720000.00 T= 5662.33 K 2026-07-27 20:20:25,757 INFO - step #181 R -570731.03 -913221.48 -217509.55 560000.00 T= 5647.62 K 2026-07-27 20:20:26,474 INFO - step #182 R -655329.31 -938328.45 -237000.86 520000.00 T= 5559.39 K 2026-07-27 20:20:27,193 INFO - step #183 R -652550.02 -935549.16 -237000.86 520000.00 T= 5471.16 K 2026-07-27 20:20:27,580 INFO - step #184 R -664160.61 -946181.35 -237979.26 520000.00 T= 5427.05 K 2026-07-27 20:20:29,394 INFO - step #185 T -648641.81 -935208.75 -233433.06 520000.00 T= 5191.77 K 2026-07-27 20:20:43,950 INFO - step #186 R -575574.52 -910749.15 -224825.38 560000.00 T= 3280.12 K 2026-07-27 20:20:45,707 INFO - step #187 R -618653.21 -949833.95 -228819.26 560000.00 T= 3059.54 K 2026-07-27 20:20:48,070 INFO - step #188 R -616249.06 -949127.31 -227121.75 560000.00 T= 2750.74 K 2026-07-27 20:20:48,558 INFO - step #189 R -630003.44 -917620.02 -232383.43 520000.00 T= 2691.92 K 2026-07-27 20:20:55,558 INFO - step #190 R -625957.01 -915173.35 -230783.65 520000.00 T= 1750.80 K 2026-07-27 20:21:00,129 INFO - step #191 R -626837.62 -914454.19 -232383.43 520000.00 T= 1147.89 K 2026-07-27 20:21:07,425 INFO - step #192 R -642898.25 -897648.36 -225249.89 480000.00 T= 383.23 K 2026-07-27 20:21:10,445 INFO - save short traj 2026-07-27 20:21:10,512 INFO - save best.pdb 2026-07-27 20:21:10,545 INFO - save plot e_step.png 2026-07-27 20:21:11,109 INFO - done