2026-04-30 13:39:46,422 INFO - start - parameters: File name /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b//ref_struc/na-prot_10999/na-prot_10999.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-30 13:39:47,305 INFO - step #1 R -163852.08 -1174588.77 -309263.31 1320000.00 T= 14985.30 K 2026-04-30 13:39:47,611 INFO - step #2 R -122573.56 -1166410.29 -316163.26 1360000.00 T= 14955.89 K 2026-04-30 13:39:47,794 INFO - step #3 T -465158.51 -1209522.67 -295635.84 1040000.00 T= 14941.18 K 2026-04-30 13:39:49,335 INFO - step #4 T -331062.06 -1190133.65 -300928.41 1160000.00 T= 14764.72 K 2026-04-30 13:39:49,710 INFO - step #5 T -332405.41 -1251013.10 -361392.30 1280000.00 T= 14735.31 K 2026-04-30 13:39:49,895 INFO - step #6 T -220629.95 -1204022.00 -336607.95 1320000.00 T= 14720.61 K 2026-04-30 13:39:50,080 INFO - step #7 R -207107.61 -1186268.60 -340839.01 1320000.00 T= 14705.90 K 2026-04-30 13:39:50,265 INFO - step #8 T 42031.16 -1189610.35 -328358.49 1560000.00 T= 14691.20 K 2026-04-30 13:39:50,579 INFO - step #9 R 4805.21 -1219308.16 -335886.64 1560000.00 T= 14661.79 K 2026-04-30 13:39:50,762 INFO - step #10 T 54256.51 -1095743.08 -330000.41 1480000.00 T= 14647.08 K 2026-04-30 13:39:51,066 INFO - step #11 R 77231.96 -1112785.20 -329982.84 1520000.00 T= 14617.67 K 2026-04-30 13:39:51,473 INFO - step #12 R 119234.25 -1169869.21 -310896.54 1600000.00 T= 14588.26 K 2026-04-30 13:39:51,778 INFO - step #13 T 123047.52 -1067263.83 -289688.65 1480000.00 T= 14558.85 K 2026-04-30 13:39:52,212 INFO - step #14 R 113603.61 -1068011.02 -298385.37 1480000.00 T= 14514.74 K 2026-04-30 13:39:52,396 INFO - step #15 T -59059.79 -1122042.18 -297017.61 1360000.00 T= 14500.03 K 2026-04-30 13:39:52,702 INFO - step #16 R -111742.83 -1143260.03 -288482.80 1320000.00 T= 14470.62 K 2026-04-30 13:39:53,008 INFO - step #17 R -21560.66 -1172549.81 -329010.85 1480000.00 T= 14441.21 K 2026-04-30 13:39:53,195 INFO - step #18 T -389516.12 -1112299.11 -317217.01 1040000.00 T= 14426.51 K 2026-04-30 13:39:54,024 INFO - step #19 R -256286.81 -1145043.41 -311243.40 1200000.00 T= 14352.98 K 2026-04-30 13:39:54,334 INFO - step #20 T -228897.46 -1191697.74 -317199.72 1280000.00 T= 14323.57 K 2026-04-30 13:39:54,654 INFO - step #21 T -229931.90 -1252803.55 -337128.36 1360000.00 T= 14294.16 K 2026-04-30 13:39:54,846 INFO - step #22 R -361814.14 -1180070.61 -341743.53 1160000.00 T= 14279.46 K 2026-04-30 13:39:55,173 INFO - step #23 R -516825.33 -1248059.05 -348766.28 1080000.00 T= 14250.05 K 2026-04-30 13:39:56,537 INFO - step #24 R -484483.35 -1272811.91 -371671.44 1160000.00 T= 14117.70 K 2026-04-30 13:39:56,850 INFO - step #25 R -546222.04 -1285974.01 -380248.03 1120000.00 T= 14088.29 K 2026-04-30 13:39:59,310 INFO - step #26 R -405380.19 -1285475.27 -359904.92 1240000.00 T= 13808.90 K 2026-04-30 13:39:59,625 INFO - step #27 R -385886.30 -1268640.61 -357245.69 1240000.00 T= 13779.49 K 2026-04-30 13:40:00,846 INFO - step #28 R -428905.32 -1257274.39 -331630.94 1160000.00 T= 13647.14 K 2026-04-30 13:40:01,892 INFO - step #29 R -318307.38 -1254542.29 -343765.09 1280000.00 T= 13558.91 K 2026-04-30 13:40:02,343 INFO - step #30 R -317685.81 -1256276.41 -341409.40 1280000.00 T= 13514.80 K 2026-04-30 13:40:02,545 INFO - step #31 R -240672.88 -1241723.32 -358949.56 1360000.00 T= 13500.09 K 2026-04-30 13:40:02,749 INFO - step #32 T -335371.74 -1318824.64 -336547.10 1320000.00 T= 13485.39 K 2026-04-30 13:40:02,964 INFO - step #33 R -365369.53 -1343005.02 -342364.51 1320000.00 T= 13470.68 K 2026-04-30 13:40:03,186 INFO - step #34 R -629628.30 -1320730.60 -348897.70 1040000.00 T= 13455.98 K 2026-04-30 13:40:04,632 INFO - step #35 T -539599.08 -1292278.76 -367320.32 1120000.00 T= 13308.93 K 2026-04-30 13:40:05,583 INFO - step #36 T -456445.97 -1218471.30 -357974.67 1120000.00 T= 13235.40 K 2026-04-30 13:40:06,147 INFO - step #37 R -653064.90 -1223878.34 -349186.56 920000.00 T= 13176.58 K 2026-04-30 13:40:06,614 INFO - step #38 R -532053.26 -1286543.15 -365510.11 1120000.00 T= 13132.47 K 2026-04-30 13:40:06,945 INFO - step #39 R -618280.89 -1332349.57 -365931.32 1080000.00 T= 13103.06 K 2026-04-30 13:40:08,974 INFO - step #40 R -615509.49 -1328879.64 -366629.85 1080000.00 T= 12882.48 K 2026-04-30 13:40:09,165 INFO - step #41 R -588711.28 -1331115.51 -377595.76 1120000.00 T= 12867.78 K 2026-04-30 13:40:09,654 INFO - step #42 R -588486.04 -1335254.10 -373231.95 1120000.00 T= 12823.66 K 2026-04-30 13:40:10,375 INFO - step #43 R -604751.71 -1348002.49 -376749.22 1120000.00 T= 12750.14 K 2026-04-30 13:40:11,132 INFO - step #44 R -601933.25 -1345946.26 -375986.99 1120000.00 T= 12706.02 K 2026-04-30 13:40:11,714 INFO - step #45 T -561841.72 -1328379.83 -353461.89 1120000.00 T= 12647.20 K 2026-04-30 13:40:12,430 INFO - step #46 R -602650.68 -1323779.42 -358871.26 1080000.00 T= 12573.68 K 2026-04-30 13:40:14,019 INFO - step #47 R -596883.01 -1311212.66 -365670.35 1080000.00 T= 12397.22 K 2026-04-30 13:40:14,209 INFO - step #48 T -601675.94 -1329900.38 -351775.56 1080000.00 T= 12382.51 K 2026-04-30 13:40:14,394 INFO - step #49 R -554052.07 -1322286.19 -351765.88 1120000.00 T= 12367.81 K 2026-04-30 13:40:15,860 INFO - step #50 R -550129.89 -1318248.60 -351881.29 1120000.00 T= 12206.05 K 2026-04-30 13:40:16,438 INFO - step #51 R -548895.06 -1317013.77 -351881.29 1120000.00 T= 12147.23 K 2026-04-30 13:40:18,883 INFO - step #52 T -589235.16 -1333725.72 -375509.44 1120000.00 T= 11911.95 K 2026-04-30 13:40:19,470 INFO - step #53 R -660300.42 -1330631.63 -369668.79 1040000.00 T= 11853.13 K 2026-04-30 13:40:20,299 INFO - step #54 T -631880.18 -1328038.55 -343841.63 1040000.00 T= 11764.90 K 2026-04-30 13:40:21,520 INFO - step #55 R -645687.77 -1336488.12 -349199.65 1040000.00 T= 11632.56 K 2026-04-30 13:40:22,604 INFO - step #56 R -645687.77 -1336488.12 -349199.65 1040000.00 T= 11514.92 K 2026-04-30 13:40:23,056 INFO - step #57 R -436552.16 -1315867.78 -360684.38 1240000.00 T= 11470.80 K 2026-04-30 13:40:23,374 INFO - step #58 T -380629.07 -1306301.55 -394327.53 1320000.00 T= 11441.39 K 2026-04-30 13:40:23,940 INFO - step #59 T -239303.62 -1235228.86 -324074.76 1320000.00 T= 11382.57 K 2026-04-30 13:40:24,127 INFO - step #60 T -354962.55 -1265813.27 -369149.29 1280000.00 T= 11367.87 K 2026-04-30 13:40:24,445 INFO - step #61 T -216622.56 -1295280.34 -361342.23 1440000.00 T= 11338.46 K 2026-04-30 13:40:24,629 INFO - step #62 R -98364.39 -1155385.86 -302978.53 1360000.00 T= 11323.75 K 2026-04-30 13:40:25,244 INFO - step #63 R -160942.11 -1229118.11 -331824.00 1400000.00 T= 11309.05 K 2026-04-30 13:40:26,445 INFO - step #64 R -268885.33 -1187888.74 -320996.58 1240000.00 T= 11176.70 K 2026-04-30 13:40:27,006 INFO - step #65 R -268173.38 -1187176.80 -320996.58 1240000.00 T= 11117.88 K 2026-04-30 13:40:27,212 INFO - step #66 R -255607.59 -1253597.19 -322010.39 1320000.00 T= 11103.18 K 2026-04-30 13:40:27,656 INFO - step #67 R -355902.22 -1248418.38 -347483.84 1240000.00 T= 11059.06 K 2026-04-30 13:40:28,520 INFO - step #68 R -339903.19 -1220977.07 -358926.11 1240000.00 T= 10970.83 K 2026-04-30 13:40:29,084 INFO - step #69 R -90791.78 -1189867.16 -340924.62 1440000.00 T= 10912.01 K 2026-04-30 13:40:29,521 INFO - step #70 R -103259.10 -1197219.51 -346039.60 1440000.00 T= 10867.90 K 2026-04-30 13:40:29,975 INFO - step #71 R -345935.39 -1228263.07 -357672.32 1240000.00 T= 10823.78 K 2026-04-30 13:40:31,653 INFO - step #72 R -336712.50 -1217605.03 -359107.47 1240000.00 T= 10632.62 K 2026-04-30 13:40:32,092 INFO - step #73 R -181301.07 -1177765.12 -323535.95 1320000.00 T= 10588.50 K 2026-04-30 13:40:32,772 INFO - step #74 R -176511.85 -1287691.64 -328820.21 1440000.00 T= 10514.98 K 2026-04-30 13:40:33,078 INFO - step #75 R -259848.96 -1257424.08 -322424.89 1320000.00 T= 10485.57 K 2026-04-30 13:40:33,762 INFO - step #76 T 7043.48 -1223058.70 -329897.83 1560000.00 T= 10470.86 K 2026-04-30 13:40:34,075 INFO - step #77 R 4520.96 -1222690.73 -332788.32 1560000.00 T= 10441.45 K 2026-04-30 13:40:34,903 INFO - step #78 R -69065.86 -1163514.79 -305551.06 1400000.00 T= 10353.22 K 2026-04-30 13:40:35,341 INFO - step #79 R -120882.36 -1197170.07 -323712.29 1400000.00 T= 10309.11 K 2026-04-30 13:40:36,173 INFO - step #80 R -335015.94 -1259440.30 -355575.64 1280000.00 T= 10220.88 K 2026-04-30 13:40:36,492 INFO - step #81 R -217961.68 -1288669.47 -369292.21 1440000.00 T= 10191.47 K 2026-04-30 13:40:37,071 INFO - step #82 T -190267.59 -1292045.58 -338222.01 1440000.00 T= 10132.65 K 2026-04-30 13:40:37,260 INFO - step #83 R -364434.92 -1307644.44 -336790.48 1280000.00 T= 10117.94 K 2026-04-30 13:40:39,020 INFO - step #84 R -417851.89 -1306139.45 -351712.44 1240000.00 T= 9926.78 K 2026-04-30 13:40:39,603 INFO - step #85 R -418663.50 -1302741.50 -355922.00 1240000.00 T= 9867.96 K 2026-04-30 13:40:40,817 INFO - step #86 R -380468.67 -1303626.02 -356842.64 1280000.00 T= 9735.61 K 2026-04-30 13:40:42,572 INFO - step #87 R -247632.84 -1294334.24 -353298.60 1400000.00 T= 9544.45 K 2026-04-30 13:40:42,890 INFO - step #88 R -247632.84 -1294334.24 -353298.60 1400000.00 T= 9515.04 K 2026-04-30 13:40:43,592 INFO - step #89 R -347164.63 -1276860.25 -350304.38 1280000.00 T= 9441.51 K 2026-04-30 13:40:46,136 INFO - step #90 R -403531.60 -1291574.81 -351956.78 1240000.00 T= 9235.64 K 2026-04-30 13:40:46,599 INFO - step #91 R -363107.37 -1286203.01 -356904.35 1280000.00 T= 9191.53 K 2026-04-30 13:40:46,927 INFO - step #92 T -384961.72 -1305763.28 -359198.44 1280000.00 T= 9162.12 K 2026-04-30 13:40:49,590 INFO - step #93 R -349164.49 -1343687.07 -365477.42 1360000.00 T= 8868.02 K 2026-04-30 13:40:50,827 INFO - step #94 R -384961.72 -1305763.28 -359198.44 1280000.00 T= 8735.67 K 2026-04-30 13:40:51,694 INFO - step #95 T -389225.28 -1307647.70 -361577.57 1280000.00 T= 8647.44 K 2026-04-30 13:40:52,410 INFO - step #96 R -385648.11 -1305899.18 -359748.93 1280000.00 T= 8573.92 K 2026-04-30 13:40:54,261 INFO - step #97 R -400193.78 -1327351.76 -352842.02 1280000.00 T= 8368.05 K 2026-04-30 13:40:54,698 INFO - step #98 T -329554.20 -1345205.17 -344349.03 1360000.00 T= 8323.93 K 2026-04-30 13:40:56,303 INFO - step #99 R -366298.86 -1375110.66 -351188.19 1360000.00 T= 8147.47 K 2026-04-30 13:40:56,508 INFO - step #100 R -462253.99 -1368633.51 -373620.48 1280000.00 T= 8132.77 K 2026-04-30 13:40:57,219 INFO - step #101 R -485942.71 -1367232.23 -358710.49 1240000.00 T= 8059.24 K 2026-04-30 13:40:58,452 INFO - step #102 R -546169.60 -1344761.05 -361408.55 1160000.00 T= 7926.90 K 2026-04-30 13:41:00,233 INFO - step #103 T -588699.36 -1348968.80 -359730.56 1120000.00 T= 7735.73 K 2026-04-30 13:41:00,852 INFO - step #104 T -502966.88 -1307545.21 -355421.67 1160000.00 T= 7676.91 K 2026-04-30 13:41:04,986 INFO - step #105 R -537869.20 -1334088.55 -363780.65 1160000.00 T= 7338.70 K 2026-04-30 13:41:05,716 INFO - step #106 R -549598.94 -1344492.89 -365106.05 1160000.00 T= 7265.17 K 2026-04-30 13:41:06,421 INFO - step #107 R -567466.62 -1332135.71 -355330.91 1120000.00 T= 7191.65 K 2026-04-30 13:41:07,301 INFO - step #108 R -548498.32 -1344234.99 -364263.33 1160000.00 T= 7103.42 K 2026-04-30 13:41:09,082 INFO - step #109 R -533579.57 -1327696.81 -365882.76 1160000.00 T= 6912.25 K 2026-04-30 13:41:11,270 INFO - step #110 R -445752.73 -1319714.51 -366038.22 1240000.00 T= 6676.97 K 2026-04-30 13:41:12,524 INFO - step #111 R -444762.66 -1325787.46 -358975.19 1240000.00 T= 6544.63 K 2026-04-30 13:41:12,985 INFO - step #112 R -548790.01 -1339689.25 -369100.77 1160000.00 T= 6500.51 K 2026-04-30 13:41:14,082 INFO - step #113 T -342029.69 -1269768.74 -352260.95 1280000.00 T= 6382.87 K 2026-04-30 13:41:14,405 INFO - step #114 R -291002.94 -1235220.89 -335782.05 1280000.00 T= 6353.46 K 2026-04-30 13:41:14,976 INFO - step #115 T -400812.40 -1281462.25 -359350.14 1240000.00 T= 6294.64 K 2026-04-30 13:41:15,162 INFO - step #116 T -289656.06 -1197177.38 -332478.68 1240000.00 T= 6279.94 K 2026-04-30 13:41:15,468 INFO - step #117 R -366154.14 -1126598.47 -319555.67 1080000.00 T= 6250.53 K 2026-04-30 13:41:15,773 INFO - step #118 R -437796.92 -1178901.48 -338895.44 1080000.00 T= 6221.12 K 2026-04-30 13:41:16,826 INFO - step #119 R -434205.64 -1181880.59 -332325.05 1080000.00 T= 6103.48 K 2026-04-30 13:41:18,488 INFO - step #120 R -437654.69 -1179079.48 -338575.21 1080000.00 T= 5912.31 K 2026-04-30 13:41:20,265 INFO - step #121 R -434205.64 -1181880.59 -332325.05 1080000.00 T= 5706.44 K 2026-04-30 13:41:20,581 INFO - step #122 T -618237.26 -1165737.06 -332500.20 880000.00 T= 5677.03 K 2026-04-30 13:41:22,797 INFO - step #123 R -616062.51 -1160170.13 -335892.37 880000.00 T= 5529.98 K 2026-04-30 13:41:23,124 INFO - step #124 R -614697.35 -1162197.15 -332500.20 880000.00 T= 5500.57 K 2026-04-30 13:41:25,107 INFO - step #125 T -635120.19 -1139507.17 -335613.02 840000.00 T= 5280.00 K 2026-04-30 13:41:25,295 INFO - step #126 R -615304.34 -1124710.40 -330593.95 840000.00 T= 5265.29 K 2026-04-30 13:41:28,483 INFO - step #127 R -584089.18 -1198635.78 -345453.40 960000.00 T= 4897.67 K 2026-04-30 13:41:29,433 INFO - step #128 R -583398.42 -1203711.81 -339686.61 960000.00 T= 4794.73 K 2026-04-30 13:41:29,869 INFO - step #129 R -581079.42 -1196635.45 -344443.97 960000.00 T= 4750.62 K 2026-04-30 13:41:30,935 INFO - step #130 R -564127.06 -1181108.50 -343018.57 960000.00 T= 4632.98 K 2026-04-30 13:41:33,609 INFO - step #131 R -586146.96 -1201225.03 -344921.93 960000.00 T= 4324.17 K 2026-04-30 13:41:37,571 INFO - step #132 R -616161.48 -1125567.54 -330593.95 840000.00 T= 3868.32 K 2026-04-30 13:41:38,116 INFO - step #133 R -615688.80 -1125094.85 -330593.95 840000.00 T= 3809.50 K 2026-04-30 13:41:38,797 INFO - step #134 R -636857.73 -1137724.59 -339133.15 840000.00 T= 3735.97 K 2026-04-30 13:41:39,357 INFO - step #135 R -632247.60 -1204084.05 -348163.56 920000.00 T= 3677.15 K 2026-04-30 13:41:40,909 INFO - step #136 R -632247.60 -1204084.05 -348163.56 920000.00 T= 3500.69 K 2026-04-30 13:41:43,215 INFO - step #137 R -619425.94 -1158988.65 -340437.29 880000.00 T= 3236.00 K 2026-04-30 13:41:43,528 INFO - step #138 T -598424.40 -1128746.30 -309678.10 840000.00 T= 3206.59 K 2026-04-30 13:41:43,842 INFO - step #139 R -592697.30 -1123845.59 -308851.71 840000.00 T= 3177.18 K 2026-04-30 13:42:01,420 INFO - step #140 T -595136.61 -1142182.15 -332954.46 880000.00 T= 1324.35 K 2026-04-30 13:42:06,750 INFO - step #141 R -600034.49 -1151350.67 -328683.83 880000.00 T= 721.45 K 2026-04-30 13:42:07,711 INFO - step #142 R -608090.50 -1154549.20 -333541.30 880000.00 T= 618.51 K 2026-04-30 13:42:12,156 INFO - save short traj 2026-04-30 13:42:12,226 INFO - save best.pdb 2026-04-30 13:42:12,254 INFO - save plot e_step.png 2026-04-30 13:42:12,702 INFO - done 2026-04-30 13:42:14,000 INFO - start - parameters: File name /home/rpdock/web/media/jobs/67f1f410-05cb-479e-918d-4b5614a2935b//ref_struc/na-prot_10999/na-prot_10999.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False 2026-04-30 13:42:14,765 INFO - step #1 R -152707.11 -1107423.06 -285284.04 1240000.00 T= 15000.00 K 2026-04-30 13:42:15,195 INFO - step #2 R -164174.09 -1179049.21 -305124.88 1320000.00 T= 14955.89 K 2026-04-30 13:42:15,381 INFO - step #3 T -221566.92 -1152888.02 -308678.90 1240000.00 T= 14941.18 K 2026-04-30 13:42:15,705 INFO - step #4 T -234512.63 -1125460.35 -309052.28 1200000.00 T= 14911.77 K 2026-04-30 13:42:16,016 INFO - step #5 R -193757.80 -1119308.14 -314449.65 1240000.00 T= 14882.36 K 2026-04-30 13:42:16,254 INFO - step #6 R -192543.14 -1119426.44 -313116.70 1240000.00 T= 14867.66 K 2026-04-30 13:42:16,799 INFO - step #7 R 172873.66 -1110611.03 -316515.31 1600000.00 T= 14808.84 K 2026-04-30 13:42:17,103 INFO - step #8 T -73415.74 -1286822.31 -346593.43 1560000.00 T= 14779.43 K 2026-04-30 13:42:17,287 INFO - step #9 R -305554.85 -1218728.92 -326825.93 1240000.00 T= 14764.72 K 2026-04-30 13:42:17,612 INFO - step #10 R -356666.31 -1200620.58 -316045.73 1160000.00 T= 14735.31 K 2026-04-30 13:42:18,299 INFO - step #11 T -237128.40 -1222051.29 -335077.10 1320000.00 T= 14661.79 K 2026-04-30 13:42:19,087 INFO - step #12 R -210564.84 -1203707.62 -326857.22 1320000.00 T= 14588.26 K 2026-04-30 13:42:19,409 INFO - step #13 R -176906.75 -1217281.21 -319625.54 1360000.00 T= 14558.85 K 2026-04-30 13:42:19,995 INFO - step #14 T -238863.54 -1254881.33 -343982.21 1360000.00 T= 14500.03 K 2026-04-30 13:42:20,442 INFO - step #15 T -295425.53 -1174504.37 -320921.16 1200000.00 T= 14455.92 K 2026-04-30 13:42:20,646 INFO - step #16 T -308198.75 -1198653.76 -309544.99 1200000.00 T= 14441.21 K 2026-04-30 13:42:20,840 INFO - step #17 T -330076.62 -1196173.56 -333903.06 1200000.00 T= 14426.51 K 2026-04-30 13:42:21,030 INFO - step #18 R -182914.05 -1204243.45 -338670.60 1360000.00 T= 14411.80 K 2026-04-30 13:42:21,471 INFO - step #19 T -423243.27 -1190885.25 -312358.01 1080000.00 T= 14382.39 K 2026-04-30 13:42:21,897 INFO - step #20 T -275727.97 -1119287.21 -276440.76 1120000.00 T= 14338.28 K 2026-04-30 13:42:22,613 INFO - step #21 R -155390.34 -1168069.75 -307320.59 1320000.00 T= 14264.75 K 2026-04-30 13:42:22,823 INFO - step #22 R -190291.36 -1140141.99 -290149.37 1240000.00 T= 14250.05 K 2026-04-30 13:42:23,253 INFO - step #23 R -163265.11 -1122459.40 -320805.71 1280000.00 T= 14205.93 K 2026-04-30 13:42:23,441 INFO - step #24 T -72679.51 -1151648.17 -321031.34 1400000.00 T= 14191.23 K 2026-04-30 13:42:23,788 INFO - step #25 T -206392.94 -1186823.89 -339569.05 1320000.00 T= 14176.52 K 2026-04-30 13:42:24,091 INFO - step #26 T -307668.84 -1142037.75 -325631.09 1160000.00 T= 14147.11 K 2026-04-30 13:42:24,401 INFO - step #27 R -238200.55 -1214804.02 -343396.53 1320000.00 T= 14117.70 K 2026-04-30 13:42:24,718 INFO - step #28 T -172664.03 -1196632.60 -336031.43 1360000.00 T= 14088.29 K 2026-04-30 13:42:24,906 INFO - step #29 T -106326.38 -1204690.26 -341636.11 1440000.00 T= 14073.59 K 2026-04-30 13:42:25,094 INFO - step #30 T -205551.71 -1238707.28 -366844.42 1400000.00 T= 14058.88 K 2026-04-30 13:42:25,488 INFO - step #31 T -343003.51 -1192108.14 -350895.37 1200000.00 T= 14044.18 K 2026-04-30 13:42:25,675 INFO - step #32 R -384621.88 -1221721.72 -362900.17 1200000.00 T= 14029.47 K 2026-04-30 13:42:25,985 INFO - step #33 R -365246.92 -1203193.41 -362053.52 1200000.00 T= 14000.06 K 2026-04-30 13:42:27,421 INFO - step #34 R -412975.23 -1189410.75 -343564.48 1120000.00 T= 13838.31 K 2026-04-30 13:42:27,729 INFO - step #35 T -392735.62 -1205968.61 -346767.01 1160000.00 T= 13808.90 K 2026-04-30 13:42:28,042 INFO - step #36 R -391519.12 -1287469.86 -344049.25 1240000.00 T= 13779.49 K 2026-04-30 13:42:28,509 INFO - step #37 T -405866.17 -1293282.98 -352583.18 1240000.00 T= 13735.37 K 2026-04-30 13:42:28,831 INFO - step #38 R -607671.99 -1340287.49 -347384.50 1080000.00 T= 13705.96 K 2026-04-30 13:42:31,195 INFO - step #39 R -606837.47 -1340734.75 -346102.73 1080000.00 T= 13470.68 K 2026-04-30 13:42:32,135 INFO - step #40 T -84987.99 -1278348.12 -366639.86 1560000.00 T= 13367.75 K 2026-04-30 13:42:32,448 INFO - step #41 R -51342.48 -1251390.63 -359951.85 1560000.00 T= 13338.34 K 2026-04-30 13:42:32,637 INFO - step #42 R -149435.77 -1335452.82 -373982.96 1560000.00 T= 13323.63 K 2026-04-30 13:42:32,956 INFO - step #43 R -84087.91 -1302420.78 -381667.13 1600000.00 T= 13294.22 K 2026-04-30 13:42:33,152 INFO - step #44 T 26331.20 -1300664.43 -353004.37 1680000.00 T= 13279.52 K 2026-04-30 13:42:33,343 INFO - step #45 R -116281.95 -1287734.45 -348547.50 1520000.00 T= 13264.81 K 2026-04-30 13:42:33,658 INFO - step #46 T -141787.29 -1250378.12 -331409.17 1440000.00 T= 13235.40 K 2026-04-30 13:42:34,159 INFO - step #47 R 17189.20 -1222044.88 -320765.92 1560000.00 T= 13220.70 K 2026-04-30 13:42:34,595 INFO - step #48 R -473558.78 -1231370.05 -322188.73 1080000.00 T= 13176.58 K 2026-04-30 13:42:36,036 INFO - step #49 R -458459.42 -1208759.53 -329699.89 1080000.00 T= 13014.83 K 2026-04-30 13:42:37,387 INFO - step #50 T -303900.02 -1313453.76 -350446.25 1360000.00 T= 12867.78 K 2026-04-30 13:42:37,580 INFO - step #51 R -482407.98 -1314298.49 -368109.49 1200000.00 T= 12853.07 K 2026-04-30 13:42:38,016 INFO - step #52 T -460685.63 -1235346.30 -345339.32 1120000.00 T= 12808.96 K 2026-04-30 13:42:38,951 INFO - step #53 R -549466.65 -1273881.11 -355585.54 1080000.00 T= 12706.02 K 2026-04-30 13:42:39,392 INFO - step #54 T -540963.32 -1228890.33 -312072.99 1000000.00 T= 12661.91 K 2026-04-30 13:42:40,847 INFO - step #55 T -503592.83 -1232229.02 -311363.81 1040000.00 T= 12500.15 K 2026-04-30 13:42:41,841 INFO - step #56 R -563095.29 -1220761.05 -302334.24 960000.00 T= 12441.33 K 2026-04-30 13:42:43,454 INFO - step #57 R -566314.75 -1223036.70 -303278.05 960000.00 T= 12264.87 K 2026-04-30 13:42:44,151 INFO - step #58 R -600016.87 -1218197.76 -301819.10 920000.00 T= 12191.35 K 2026-04-30 13:42:46,634 INFO - step #59 R -265735.37 -1174039.40 -291695.98 1200000.00 T= 11911.95 K 2026-04-30 13:42:46,825 INFO - step #60 T -533207.38 -1223158.60 -310048.78 1000000.00 T= 11897.25 K 2026-04-30 13:42:47,145 INFO - step #61 T -472055.67 -1174764.12 -297291.55 1000000.00 T= 11867.84 K 2026-04-30 13:42:47,470 INFO - step #62 R -405109.32 -1226263.82 -338845.51 1160000.00 T= 11838.43 K 2026-04-30 13:42:47,793 INFO - step #63 R -371274.84 -1194757.64 -296517.20 1120000.00 T= 11809.02 K 2026-04-30 13:42:48,117 INFO - step #64 R -214840.09 -1158954.87 -295885.22 1240000.00 T= 11779.61 K 2026-04-30 13:42:48,310 INFO - step #65 R -212654.28 -1162497.78 -290156.50 1240000.00 T= 11764.90 K 2026-04-30 13:42:48,625 INFO - step #66 R -178837.41 -1144710.69 -274126.72 1240000.00 T= 11735.49 K 2026-04-30 13:42:49,195 INFO - step #67 R -180500.70 -1147451.34 -273049.36 1240000.00 T= 11676.67 K 2026-04-30 13:42:49,981 INFO - step #68 R -281140.91 -1182798.27 -298342.64 1200000.00 T= 11647.26 K 2026-04-30 13:42:50,689 INFO - step #69 R -339765.77 -1190121.36 -309644.42 1160000.00 T= 11573.74 K 2026-04-30 13:42:51,408 INFO - step #70 R -310795.78 -1229641.65 -321154.13 1240000.00 T= 11500.21 K 2026-04-30 13:42:51,603 INFO - step #71 T -281566.37 -1267999.39 -333566.98 1320000.00 T= 11485.51 K 2026-04-30 13:42:51,926 INFO - step #72 R -660952.24 -1218180.91 -322771.32 880000.00 T= 11456.10 K 2026-04-30 13:42:52,776 INFO - step #73 R -447127.40 -1209144.61 -317982.79 1080000.00 T= 11367.87 K 2026-04-30 13:42:53,601 INFO - step #74 T -115318.31 -1119842.04 -315476.27 1320000.00 T= 11279.64 K 2026-04-30 13:42:53,911 INFO - step #75 R 165476.15 -1162228.60 -312295.25 1640000.00 T= 11250.23 K 2026-04-30 13:42:54,096 INFO - step #76 R -64348.39 -1126711.93 -297636.46 1360000.00 T= 11235.52 K 2026-04-30 13:42:54,287 INFO - step #77 T -96096.11 -1240547.60 -335548.51 1480000.00 T= 11220.82 K 2026-04-30 13:42:54,471 INFO - step #78 T -85788.17 -1200521.07 -325267.10 1440000.00 T= 11206.11 K 2026-04-30 13:42:54,658 INFO - step #79 R -281092.87 -1197123.17 -323969.70 1240000.00 T= 11191.41 K 2026-04-30 13:42:54,976 INFO - step #80 T -410101.19 -1101471.82 -308629.37 1000000.00 T= 11162.00 K 2026-04-30 13:42:55,287 INFO - step #81 R -513452.83 -1119818.38 -313634.45 920000.00 T= 11132.59 K 2026-04-30 13:42:56,926 INFO - step #82 R -552107.81 -1120843.60 -311264.21 880000.00 T= 11014.95 K 2026-04-30 13:42:57,116 INFO - step #83 R -553991.14 -1122715.30 -311275.85 880000.00 T= 11000.24 K 2026-04-30 13:42:57,813 INFO - step #84 R -579058.63 -1111567.80 -307490.83 840000.00 T= 10926.72 K 2026-04-30 13:42:58,255 INFO - step #85 R -551941.03 -1120676.82 -311264.21 880000.00 T= 10882.60 K 2026-04-30 13:42:59,310 INFO - step #86 R -387340.61 -1111069.95 -316270.65 1040000.00 T= 10764.96 K 2026-04-30 13:42:59,636 INFO - step #87 T -424704.94 -1113356.26 -311348.67 1000000.00 T= 10735.55 K 2026-04-30 13:43:00,326 INFO - step #88 R -419114.88 -1102167.72 -316947.16 1000000.00 T= 10662.03 K 2026-04-30 13:43:00,757 INFO - step #89 T -212899.34 -1144468.01 -308431.33 1240000.00 T= 10617.91 K 2026-04-30 13:43:01,081 INFO - step #90 T -288497.36 -1051790.37 -276707.00 1040000.00 T= 10588.50 K 2026-04-30 13:43:01,266 INFO - step #91 T -293033.20 -1033608.02 -299425.18 1040000.00 T= 10573.80 K 2026-04-30 13:43:01,575 INFO - step #92 R -278757.23 -1054950.37 -303806.86 1080000.00 T= 10544.39 K 2026-04-30 13:43:01,770 INFO - step #93 R -282009.42 -1057843.83 -304165.59 1080000.00 T= 10529.68 K 2026-04-30 13:43:01,968 INFO - step #94 R -275781.24 -1017645.16 -298136.09 1040000.00 T= 10514.98 K 2026-04-30 13:43:02,560 INFO - step #95 R -253833.10 -1102711.74 -311121.36 1160000.00 T= 10456.16 K 2026-04-30 13:43:02,760 INFO - step #96 R -286964.98 -1060727.45 -306237.52 1080000.00 T= 10441.45 K 2026-04-30 13:43:03,354 INFO - step #97 T -384592.96 -925699.30 -258893.65 800000.00 T= 10382.63 K 2026-04-30 13:43:03,548 INFO - step #98 T -388629.72 -923229.53 -265400.18 800000.00 T= 10367.93 K 2026-04-30 13:43:03,858 INFO - step #99 T -350286.14 -981535.03 -288751.11 920000.00 T= 10338.52 K 2026-04-30 13:43:04,972 INFO - step #100 T -255082.35 -931394.97 -283687.38 960000.00 T= 10294.40 K 2026-04-30 13:43:05,160 INFO - step #101 T 14920.32 -978656.33 -286423.35 1280000.00 T= 10279.70 K 2026-04-30 13:43:05,347 INFO - step #102 T -96509.87 -1039144.02 -297365.86 1240000.00 T= 10264.99 K 2026-04-30 13:43:05,530 INFO - step #103 T -155236.15 -962278.71 -272957.44 1080000.00 T= 10250.29 K 2026-04-30 13:43:05,835 INFO - step #104 R -168393.95 -972245.31 -276148.64 1080000.00 T= 10220.88 K 2026-04-30 13:43:06,023 INFO - step #105 R -281528.27 -976375.78 -265152.49 960000.00 T= 10206.17 K 2026-04-30 13:43:06,324 INFO - step #106 R -330719.15 -980721.45 -269997.70 920000.00 T= 10176.76 K 2026-04-30 13:43:07,106 INFO - step #107 T -478048.86 -866665.39 -251383.47 640000.00 T= 10088.53 K 2026-04-30 13:43:07,867 INFO - step #108 R -522776.60 -866711.72 -256064.88 600000.00 T= 10000.30 K 2026-04-30 13:43:08,767 INFO - step #109 T -397604.25 -952263.43 -285340.81 840000.00 T= 9897.37 K 2026-04-30 13:43:08,948 INFO - step #110 R -524679.33 -957875.70 -286803.63 720000.00 T= 9882.66 K 2026-04-30 13:43:09,137 INFO - step #111 T -416741.60 -970325.28 -286416.31 840000.00 T= 9867.96 K 2026-04-30 13:43:09,572 INFO - step #112 R -315327.16 -996113.61 -279213.55 960000.00 T= 9823.84 K 2026-04-30 13:43:09,880 INFO - step #113 T -495627.84 -905255.04 -270372.80 680000.00 T= 9794.43 K 2026-04-30 13:43:10,935 INFO - step #114 R -515679.91 -927231.36 -268448.55 680000.00 T= 9676.79 K 2026-04-30 13:43:13,659 INFO - step #115 T -308313.02 -877763.91 -270549.11 840000.00 T= 9353.28 K 2026-04-30 13:43:13,954 INFO - step #116 R -331548.82 -901736.49 -269812.33 840000.00 T= 9323.87 K 2026-04-30 13:43:15,310 INFO - step #117 R -618525.74 -920122.76 -258402.98 560000.00 T= 9162.12 K 2026-04-30 13:43:16,933 INFO - step #118 R -624423.10 -926020.12 -258402.98 560000.00 T= 8970.95 K 2026-04-30 13:43:20,992 INFO - step #119 R -564390.48 -904071.85 -260318.63 600000.00 T= 8603.33 K 2026-04-30 13:43:21,682 INFO - step #120 R -496043.48 -940844.72 -275198.76 720000.00 T= 8529.80 K 2026-04-30 13:43:22,222 INFO - step #121 R -493221.03 -938022.27 -275198.76 720000.00 T= 8470.98 K 2026-04-30 13:43:22,407 INFO - step #122 R -567965.86 -903738.66 -264227.20 600000.00 T= 8456.28 K 2026-04-30 13:43:23,077 INFO - step #123 R -581200.65 -914360.78 -266839.87 600000.00 T= 8382.75 K 2026-04-30 13:43:26,074 INFO - step #124 R -569213.87 -906920.31 -262293.56 600000.00 T= 8029.83 K 2026-04-30 13:43:27,581 INFO - step #125 T -584998.56 -1004181.12 -300817.44 720000.00 T= 7853.37 K 2026-04-30 13:43:28,247 INFO - step #126 R -383860.50 -1047539.50 -296321.00 960000.00 T= 7779.85 K 2026-04-30 13:43:28,431 INFO - step #127 R -414658.92 -1055904.15 -318754.77 960000.00 T= 7765.14 K 2026-04-30 13:43:29,213 INFO - step #128 T -397435.27 -902300.54 -255134.73 760000.00 T= 7676.91 K 2026-04-30 13:43:29,406 INFO - step #129 T -412452.87 -970993.36 -281459.51 840000.00 T= 7662.21 K 2026-04-30 13:43:30,092 INFO - step #130 T -404793.80 -935284.06 -269509.74 800000.00 T= 7588.68 K 2026-04-30 13:43:30,751 INFO - step #131 R -483656.10 -873529.95 -250126.15 640000.00 T= 7515.16 K 2026-04-30 13:43:31,058 INFO - step #132 R -399339.33 -934899.80 -264439.53 800000.00 T= 7485.75 K 2026-04-30 13:43:31,724 INFO - step #133 R -372920.33 -913379.64 -259540.69 800000.00 T= 7412.22 K 2026-04-30 13:43:31,905 INFO - step #134 T -343348.31 -914263.00 -269085.31 840000.00 T= 7397.52 K 2026-04-30 13:43:32,087 INFO - step #135 T -646564.51 -927942.21 -278622.30 560000.00 T= 7382.81 K 2026-04-30 13:43:33,465 INFO - step #136 R -648383.96 -931070.08 -277313.88 560000.00 T= 7221.06 K 2026-04-30 13:43:33,878 INFO - step #137 R -703735.33 -937036.44 -286698.89 520000.00 T= 7176.94 K 2026-04-30 13:43:34,178 INFO - step #138 R -640039.52 -925922.25 -274117.28 560000.00 T= 7147.53 K 2026-04-30 13:43:34,719 INFO - step #139 R -670219.30 -954313.12 -275906.18 560000.00 T= 7088.71 K 2026-04-30 13:43:41,690 INFO - step #140 T -630626.24 -938217.36 -292408.89 600000.00 T= 6412.28 K 2026-04-30 13:43:42,771 INFO - step #141 R -293342.12 -927686.09 -285656.03 920000.00 T= 6294.64 K 2026-04-30 13:43:43,083 INFO - step #142 R -565272.61 -892230.03 -273042.58 600000.00 T= 6265.23 K 2026-04-30 13:43:43,913 INFO - step #143 T -569794.99 -875112.82 -254682.18 560000.00 T= 6177.00 K 2026-04-30 13:43:44,711 INFO - step #144 R -571626.87 -874352.50 -257274.37 560000.00 T= 6088.77 K 2026-04-30 13:43:46,277 INFO - step #145 R -566624.01 -878618.70 -248005.31 560000.00 T= 5912.31 K 2026-04-30 13:43:48,049 INFO - step #146 R -584627.47 -887488.86 -257138.61 560000.00 T= 5721.15 K 2026-04-30 13:43:48,390 INFO - step #147 R -536278.09 -879302.24 -256975.85 600000.00 T= 5691.74 K 2026-04-30 13:43:49,267 INFO - step #148 R -420681.44 -917089.99 -263591.45 760000.00 T= 5603.51 K 2026-04-30 13:43:49,607 INFO - step #149 T -514007.16 -851411.73 -222595.42 560000.00 T= 5574.10 K 2026-04-30 13:43:51,648 INFO - step #150 R -512793.86 -851411.73 -221382.13 560000.00 T= 5353.52 K 2026-04-30 13:43:54,642 INFO - step #151 R -512199.71 -849343.74 -222855.97 560000.00 T= 5030.01 K 2026-04-30 13:43:55,481 INFO - step #152 R -352750.86 -778696.44 -214054.42 640000.00 T= 4956.49 K 2026-04-30 13:43:55,685 INFO - step #153 R -517153.72 -853030.25 -224123.48 560000.00 T= 4941.78 K 2026-04-30 13:44:00,503 INFO - step #154 R -510723.29 -847867.31 -222855.97 560000.00 T= 4412.40 K 2026-04-30 13:44:02,586 INFO - step #155 R -521668.07 -857197.37 -224470.70 560000.00 T= 4206.53 K 2026-04-30 13:44:03,097 INFO - step #156 T -495339.02 -872823.11 -262515.90 640000.00 T= 4162.42 K 2026-04-30 13:44:03,322 INFO - step #157 T -499974.59 -965274.28 -294700.30 760000.00 T= 4147.71 K 2026-04-30 13:44:03,679 INFO - step #158 T -480907.82 -963402.18 -277505.65 760000.00 T= 4118.30 K 2026-04-30 13:44:04,185 INFO - step #159 R -542146.41 -984513.74 -277632.68 720000.00 T= 4074.19 K 2026-04-30 13:44:04,829 INFO - step #160 R -528807.67 -970857.63 -277950.04 720000.00 T= 4015.37 K 2026-04-30 13:44:05,187 INFO - step #161 R -517771.93 -961689.30 -276082.63 720000.00 T= 3985.96 K 2026-04-30 13:44:07,373 INFO - step #162 R -511055.38 -913798.95 -277256.42 680000.00 T= 3897.73 K 2026-04-30 13:44:07,605 INFO - step #163 R -522981.81 -924846.44 -278135.37 680000.00 T= 3883.02 K 2026-04-30 13:44:07,850 INFO - step #164 R -523898.26 -1029369.84 -294528.42 800000.00 T= 3868.32 K 2026-04-30 13:44:09,215 INFO - step #165 R -555782.98 -990780.61 -285002.37 720000.00 T= 3750.68 K 2026-04-30 13:44:09,597 INFO - step #166 R -556399.04 -1026428.34 -289970.70 760000.00 T= 3721.27 K 2026-04-30 13:44:10,139 INFO - step #167 R -513751.85 -956077.03 -277674.82 720000.00 T= 3677.15 K 2026-04-30 13:44:10,817 INFO - step #168 R -497775.45 -1042817.06 -294958.40 840000.00 T= 3618.33 K 2026-04-30 13:44:11,186 INFO - step #169 R -412191.52 -1042494.72 -289696.80 920000.00 T= 3588.92 K 2026-04-30 13:44:11,974 INFO - step #170 T -558550.80 -1113080.10 -325470.70 880000.00 T= 3515.40 K 2026-04-30 13:44:14,040 INFO - step #171 T -588395.09 -1089186.40 -299208.68 800000.00 T= 3309.53 K 2026-04-30 13:44:17,983 INFO - step #172 T -575134.72 -1138768.80 -316365.91 880000.00 T= 2912.49 K 2026-04-30 13:44:18,487 INFO - step #173 R -566372.50 -1125706.37 -320666.13 880000.00 T= 2868.38 K 2026-04-30 13:44:18,841 INFO - step #174 R -570109.59 -1128025.30 -322084.29 880000.00 T= 2838.97 K 2026-04-30 13:44:19,201 INFO - step #175 R -590362.86 -1114499.40 -315863.46 840000.00 T= 2809.56 K 2026-04-30 13:44:19,739 INFO - step #176 R -592664.64 -1117980.20 -314684.44 840000.00 T= 2765.44 K 2026-04-30 13:44:20,667 INFO - step #177 R -599326.71 -1131725.04 -307601.67 840000.00 T= 2677.21 K 2026-04-30 13:44:25,563 INFO - step #178 R -605238.86 -1126173.72 -319065.14 840000.00 T= 2177.24 K 2026-04-30 13:44:26,874 INFO - step #179 R -737646.49 -1135953.49 -321692.99 720000.00 T= 2044.90 K 2026-04-30 13:44:30,439 INFO - step #180 R -746227.94 -1137788.22 -328439.72 720000.00 T= 1677.27 K 2026-04-30 13:44:38,336 INFO - step #181 T -767416.08 -1127560.55 -319855.54 680000.00 T= 853.79 K 2026-04-30 13:44:45,881 INFO - save short traj 2026-04-30 13:44:45,965 INFO - save best.pdb 2026-04-30 13:44:45,990 INFO - save plot e_step.png 2026-04-30 13:44:46,490 INFO - done