2026-02-16 11:59:03 NPdock start 2026-02-16 11:59:03 ver: server 2026-02-16 11:59:03 mode: 11111 2026-02-16 11:59:03 is RNA? 1 2026-02-16 11:59:03 Interface: prot: '' na: '' 2026-02-16 11:59:03 Curr dir:/home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/ 2026-02-16 11:59:03 GRAMM in progress... 2026-02-16 11:59:03 python /home/rpdock/run_gramm//run_gramm1.py -d 20000 -p prot.pdb -r na.pdb -pi '' -ri '' -n 1 -pf 'A' -rf 'A' 2026-02-16 13:14:14 GRAMM done 2026-02-16 13:14:14 DARS scoring in progress... 2026-02-16 13:14:14 time python /home/rpdock/run_gramm//DARS-RNP_v3//DARS_potential_v3_scoring.py -m 100 -f list.txt -o dars_out.txt 2026-02-16 13:14:14 DARS start [DARS_potential_v3_scoring.py] 2026-02-16 13:14:14 Show log every 100 structures [DARS_potential_v3_scoring.py] 2026-02-16 13:14:14 1/20000 prot-na_1000.pdb -2987855.83 2026-02-16 13:14:33 100/20000 prot-na_94.pdb -3920553.86 2026-02-16 13:14:52 200/20000 prot-na_194.pdb -3498655.27 2026-02-16 13:15:11 300/20000 prot-na_294.pdb -3992031.98 2026-02-16 13:15:29 400/20000 prot-na_394.pdb -4125062.01 2026-02-16 13:15:47 500/20000 prot-na_494.pdb -2850415.34 2026-02-16 13:16:06 600/20000 prot-na_594.pdb -3411004.25 2026-02-16 13:16:25 700/20000 prot-na_694.pdb -3640633.48 2026-02-16 13:16:44 800/20000 prot-na_794.pdb -3813586.28 2026-02-16 13:17:03 900/20000 prot-na_894.pdb -3009436.25 2026-02-16 13:17:23 1000/20000 prot-na_994.pdb -3061510.52 2026-02-16 13:17:42 1100/20000 prot-na_1100.pdb -2708183.55 2026-02-16 13:18:01 1200/20000 prot-na_1200.pdb -4163319.00 2026-02-16 13:18:20 1300/20000 prot-na_1300.pdb -2754166.76 2026-02-16 13:18:40 1400/20000 prot-na_1400.pdb -3158576.36 2026-02-16 13:18:59 1500/20000 prot-na_1500.pdb -4066389.18 2026-02-16 13:19:19 1600/20000 prot-na_1600.pdb -3051042.39 2026-02-16 13:19:39 1700/20000 prot-na_1700.pdb -3393784.64 2026-02-16 13:19:58 1800/20000 prot-na_1800.pdb -3412436.88 2026-02-16 13:20:18 1900/20000 prot-na_1900.pdb -3531655.26 2026-02-16 13:20:38 2000/20000 prot-na_2000.pdb -2691237.55 2026-02-16 13:20:57 2100/20000 prot-na_2100.pdb -2587678.83 2026-02-16 13:21:17 2200/20000 prot-na_2200.pdb -3131854.85 2026-02-16 13:21:37 2300/20000 prot-na_2300.pdb -2782786.21 2026-02-16 13:21:57 2400/20000 prot-na_2400.pdb -2406972.23 2026-02-16 13:22:16 2500/20000 prot-na_2500.pdb -2366960.11 2026-02-16 13:22:36 2600/20000 prot-na_2600.pdb -2923203.38 2026-02-16 13:22:55 2700/20000 prot-na_2700.pdb -2622992.30 2026-02-16 13:23:15 2800/20000 prot-na_2800.pdb -4046593.24 2026-02-16 13:23:35 2900/20000 prot-na_2900.pdb -4826390.76 2026-02-16 13:23:54 3000/20000 prot-na_3000.pdb -3351075.60 2026-02-16 13:24:14 3100/20000 prot-na_3100.pdb -3110928.19 2026-02-16 13:24:34 3200/20000 prot-na_3200.pdb -3126038.11 2026-02-16 13:24:54 3300/20000 prot-na_3300.pdb -2571329.85 2026-02-16 13:25:14 3400/20000 prot-na_3400.pdb -2605805.02 2026-02-16 13:25:33 3500/20000 prot-na_3500.pdb -3140819.64 2026-02-16 13:25:53 3600/20000 prot-na_3600.pdb -2270730.70 2026-02-16 13:26:13 3700/20000 prot-na_3700.pdb -2894054.74 2026-02-16 13:26:32 3800/20000 prot-na_3800.pdb -3022871.32 2026-02-16 13:26:52 3900/20000 prot-na_3900.pdb -3701204.16 2026-02-16 13:27:12 4000/20000 prot-na_4000.pdb -3537472.08 2026-02-16 13:27:31 4100/20000 prot-na_4100.pdb -4030026.97 2026-02-16 13:27:51 4200/20000 prot-na_4200.pdb -3709464.84 2026-02-16 13:28:10 4300/20000 prot-na_4300.pdb -3278507.16 2026-02-16 13:28:30 4400/20000 prot-na_4400.pdb -3070432.78 2026-02-16 13:28:49 4500/20000 prot-na_4500.pdb -2727473.07 2026-02-16 13:29:09 4600/20000 prot-na_4600.pdb -3553866.57 2026-02-16 13:29:29 4700/20000 prot-na_4700.pdb -3214208.09 2026-02-16 13:29:49 4800/20000 prot-na_4800.pdb -3523191.86 2026-02-16 13:30:08 4900/20000 prot-na_4900.pdb -3399116.88 2026-02-16 13:30:28 5000/20000 prot-na_5000.pdb -3025631.09 2026-02-16 13:30:48 5100/20000 prot-na_5100.pdb -4135653.61 2026-02-16 13:31:08 5200/20000 prot-na_5200.pdb -4118200.91 2026-02-16 13:31:28 5300/20000 prot-na_5300.pdb -2367730.65 2026-02-16 13:31:48 5400/20000 prot-na_5400.pdb -3157567.08 2026-02-16 13:32:08 5500/20000 prot-na_5500.pdb -3502184.46 2026-02-16 13:32:27 5600/20000 prot-na_5600.pdb -4289936.05 2026-02-16 13:32:47 5700/20000 prot-na_5700.pdb -3123103.84 2026-02-16 13:33:07 5800/20000 prot-na_5800.pdb -4196995.12 2026-02-16 13:33:26 5900/20000 prot-na_5900.pdb -4685661.13 2026-02-16 13:33:46 6000/20000 prot-na_6000.pdb -2863674.39 2026-02-16 13:34:06 6100/20000 prot-na_6100.pdb -3757579.91 2026-02-16 13:34:25 6200/20000 prot-na_6200.pdb -3357093.35 2026-02-16 13:34:45 6300/20000 prot-na_6300.pdb -3089756.56 2026-02-16 13:35:04 6400/20000 prot-na_6400.pdb -2850596.20 2026-02-16 13:35:24 6500/20000 prot-na_6500.pdb -2771305.51 2026-02-16 13:35:44 6600/20000 prot-na_6600.pdb -4549809.81 2026-02-16 13:36:03 6700/20000 prot-na_6700.pdb -3147095.33 2026-02-16 13:36:23 6800/20000 prot-na_6800.pdb -3786338.21 2026-02-16 13:36:43 6900/20000 prot-na_6900.pdb -2785827.33 2026-02-16 13:37:02 7000/20000 prot-na_7000.pdb -2924786.49 2026-02-16 13:37:23 7100/20000 prot-na_7100.pdb -3303048.56 2026-02-16 13:37:42 7200/20000 prot-na_7200.pdb -2854542.54 2026-02-16 13:38:02 7300/20000 prot-na_7300.pdb -2968534.48 2026-02-16 13:38:21 7400/20000 prot-na_7400.pdb -2870823.89 2026-02-16 13:38:41 7500/20000 prot-na_7500.pdb -4007264.29 2026-02-16 13:39:00 7600/20000 prot-na_7600.pdb -2911618.13 2026-02-16 13:39:20 7700/20000 prot-na_7700.pdb -3641446.20 2026-02-16 13:39:40 7800/20000 prot-na_7800.pdb -2938264.86 2026-02-16 13:39:59 7900/20000 prot-na_7900.pdb -4071537.28 2026-02-16 13:40:19 8000/20000 prot-na_8000.pdb -2587099.55 2026-02-16 13:40:38 8100/20000 prot-na_8100.pdb -2523487.34 2026-02-16 13:40:58 8200/20000 prot-na_8200.pdb -3506370.41 2026-02-16 13:41:18 8300/20000 prot-na_8300.pdb -3343520.79 2026-02-16 13:41:38 8400/20000 prot-na_8400.pdb -3981398.33 2026-02-16 13:41:57 8500/20000 prot-na_8500.pdb -2754100.50 2026-02-16 13:42:17 8600/20000 prot-na_8600.pdb -3800965.37 2026-02-16 13:42:37 8700/20000 prot-na_8700.pdb -2468183.32 2026-02-16 13:42:56 8800/20000 prot-na_8800.pdb -3138671.11 2026-02-16 13:43:16 8900/20000 prot-na_8900.pdb -2724848.74 2026-02-16 13:43:35 9000/20000 prot-na_9000.pdb -2434516.23 2026-02-16 13:43:55 9100/20000 prot-na_9100.pdb -3116055.64 2026-02-16 13:44:14 9200/20000 prot-na_9200.pdb -3178555.45 2026-02-16 13:44:34 9300/20000 prot-na_9300.pdb -3034692.33 2026-02-16 13:44:53 9400/20000 prot-na_9400.pdb -3251652.58 2026-02-16 13:45:13 9500/20000 prot-na_9500.pdb -3373219.74 2026-02-16 13:45:36 9600/20000 prot-na_9600.pdb -2563582.34 2026-02-16 13:45:57 9700/20000 prot-na_9700.pdb -4306413.93 2026-02-16 13:46:17 9800/20000 prot-na_9800.pdb -3878810.37 2026-02-16 13:46:37 9900/20000 prot-na_9900.pdb -2685395.58 2026-02-16 13:46:56 10000/20000 prot-na_10000.pdb -3085441.11 2026-02-16 13:47:16 10100/20000 prot-na_10100.pdb -2692739.96 2026-02-16 13:47:36 10200/20000 prot-na_10200.pdb -3021076.84 2026-02-16 13:47:56 10300/20000 prot-na_10300.pdb -3477248.11 2026-02-16 13:48:16 10400/20000 prot-na_10400.pdb -3161382.27 2026-02-16 13:48:36 10500/20000 prot-na_10500.pdb -3379587.54 2026-02-16 13:48:55 10600/20000 prot-na_10600.pdb -3136075.42 2026-02-16 13:49:15 10700/20000 prot-na_10700.pdb -3296475.98 2026-02-16 13:49:35 10800/20000 prot-na_10800.pdb -3999709.00 2026-02-16 13:49:55 10900/20000 prot-na_10900.pdb -3009479.33 2026-02-16 13:50:14 11000/20000 prot-na_11000.pdb -3711087.91 2026-02-16 13:50:34 11100/20000 prot-na_11100.pdb -3614410.36 2026-02-16 13:50:54 11200/20000 prot-na_11200.pdb -2335727.55 2026-02-16 13:51:13 11300/20000 prot-na_11300.pdb -2450471.39 2026-02-16 13:51:33 11400/20000 prot-na_11400.pdb -4385507.40 2026-02-16 13:51:53 11500/20000 prot-na_11500.pdb -2623211.90 2026-02-16 13:52:13 11600/20000 prot-na_11600.pdb -2548133.60 2026-02-16 13:52:32 11700/20000 prot-na_11700.pdb -3722576.38 2026-02-16 13:52:52 11800/20000 prot-na_11800.pdb -2554010.25 2026-02-16 13:53:14 11900/20000 prot-na_11900.pdb -2479586.60 2026-02-16 13:53:34 12000/20000 prot-na_12000.pdb -3040252.64 2026-02-16 13:53:54 12100/20000 prot-na_12100.pdb -3963214.52 2026-02-16 13:54:13 12200/20000 prot-na_12200.pdb -3005343.27 2026-02-16 13:54:33 12300/20000 prot-na_12300.pdb -3458351.84 2026-02-16 13:54:53 12400/20000 prot-na_12400.pdb -3030430.14 2026-02-16 13:55:13 12500/20000 prot-na_12500.pdb -3190074.65 2026-02-16 13:55:32 12600/20000 prot-na_12600.pdb -3102453.86 2026-02-16 13:55:52 12700/20000 prot-na_12700.pdb -4073750.46 2026-02-16 13:56:11 12800/20000 prot-na_12800.pdb -2232105.07 2026-02-16 13:56:31 12900/20000 prot-na_12900.pdb -2731912.53 2026-02-16 13:56:50 13000/20000 prot-na_13000.pdb -2872163.03 2026-02-16 13:57:10 13100/20000 prot-na_13100.pdb -2543512.48 2026-02-16 13:57:29 13200/20000 prot-na_13200.pdb -3335473.36 2026-02-16 13:57:48 13300/20000 prot-na_13300.pdb -4263904.96 2026-02-16 13:58:07 13400/20000 prot-na_13400.pdb -2910291.27 2026-02-16 13:58:26 13500/20000 prot-na_13500.pdb -2837708.89 2026-02-16 13:58:46 13600/20000 prot-na_13600.pdb -2886425.86 2026-02-16 13:59:05 13700/20000 prot-na_13700.pdb -3039502.46 2026-02-16 13:59:25 13800/20000 prot-na_13800.pdb -3212322.10 2026-02-16 13:59:45 13900/20000 prot-na_13900.pdb -3231893.79 2026-02-16 14:00:04 14000/20000 prot-na_14000.pdb -2604210.15 2026-02-16 14:00:24 14100/20000 prot-na_14100.pdb -3308212.40 2026-02-16 14:00:43 14200/20000 prot-na_14200.pdb -3579931.44 2026-02-16 14:01:03 14300/20000 prot-na_14300.pdb -2264746.07 2026-02-16 14:01:23 14400/20000 prot-na_14400.pdb -2958880.37 2026-02-16 14:01:43 14500/20000 prot-na_14500.pdb -2583873.56 2026-02-16 14:02:03 14600/20000 prot-na_14600.pdb -3161318.94 2026-02-16 14:02:22 14700/20000 prot-na_14700.pdb -2355502.45 2026-02-16 14:02:42 14800/20000 prot-na_14800.pdb -3582845.92 2026-02-16 14:03:01 14900/20000 prot-na_14900.pdb -3318374.59 2026-02-16 14:03:21 15000/20000 prot-na_15000.pdb -2932141.17 2026-02-16 14:03:41 15100/20000 prot-na_15100.pdb -2479738.50 2026-02-16 14:04:00 15200/20000 prot-na_15200.pdb -2865648.57 2026-02-16 14:04:20 15300/20000 prot-na_15300.pdb -3043481.62 2026-02-16 14:04:39 15400/20000 prot-na_15400.pdb -3085439.55 2026-02-16 14:04:59 15500/20000 prot-na_15500.pdb -2911995.39 2026-02-16 14:05:18 15600/20000 prot-na_15600.pdb -2274560.65 2026-02-16 14:05:38 15700/20000 prot-na_15700.pdb -2595776.99 2026-02-16 14:05:57 15800/20000 prot-na_15800.pdb -2475793.40 2026-02-16 14:06:17 15900/20000 prot-na_15900.pdb -4420452.47 2026-02-16 14:06:36 16000/20000 prot-na_16000.pdb -3192143.59 2026-02-16 14:06:56 16100/20000 prot-na_16100.pdb -3428372.64 2026-02-16 14:07:16 16200/20000 prot-na_16200.pdb -2327767.84 2026-02-16 14:07:35 16300/20000 prot-na_16300.pdb -2814051.14 2026-02-16 14:07:55 16400/20000 prot-na_16400.pdb -2828380.22 2026-02-16 14:08:14 16500/20000 prot-na_16500.pdb -3361436.46 2026-02-16 14:08:34 16600/20000 prot-na_16600.pdb -2795302.91 2026-02-16 14:08:53 16700/20000 prot-na_16700.pdb -3024744.25 2026-02-16 14:09:13 16800/20000 prot-na_16800.pdb -2754417.46 2026-02-16 14:09:33 16900/20000 prot-na_16900.pdb -3846814.16 2026-02-16 14:09:53 17000/20000 prot-na_17000.pdb -4064297.45 2026-02-16 14:10:12 17100/20000 prot-na_17100.pdb -4065230.39 2026-02-16 14:10:32 17200/20000 prot-na_17200.pdb -2539444.84 2026-02-16 14:10:51 17300/20000 prot-na_17300.pdb -2616341.76 2026-02-16 14:11:11 17400/20000 prot-na_17400.pdb -3484871.35 2026-02-16 14:11:31 17500/20000 prot-na_17500.pdb -2854068.67 2026-02-16 14:11:50 17600/20000 prot-na_17600.pdb -2767544.00 2026-02-16 14:12:10 17700/20000 prot-na_17700.pdb -3433216.25 2026-02-16 14:12:30 17800/20000 prot-na_17800.pdb -3804935.12 2026-02-16 14:12:49 17900/20000 prot-na_17900.pdb -4035132.27 2026-02-16 14:13:09 18000/20000 prot-na_18000.pdb -2513993.08 2026-02-16 14:13:28 18100/20000 prot-na_18100.pdb -3578663.25 2026-02-16 14:13:48 18200/20000 prot-na_18200.pdb -2519447.75 2026-02-16 14:14:07 18300/20000 prot-na_18300.pdb -3363104.20 2026-02-16 14:14:27 18400/20000 prot-na_18400.pdb -2418638.47 2026-02-16 14:14:48 18500/20000 prot-na_18500.pdb -2377693.77 2026-02-16 14:15:08 18600/20000 prot-na_18600.pdb -2744803.77 2026-02-16 14:15:27 18700/20000 prot-na_18700.pdb -2663072.80 2026-02-16 14:15:47 18800/20000 prot-na_18800.pdb -3803980.00 2026-02-16 14:16:07 18900/20000 prot-na_18900.pdb -2880375.25 2026-02-16 14:16:27 19000/20000 prot-na_19000.pdb -3229623.12 2026-02-16 14:16:46 19100/20000 prot-na_19100.pdb -3234182.15 2026-02-16 14:17:06 19200/20000 prot-na_19200.pdb -3392618.07 2026-02-16 14:17:26 19300/20000 prot-na_19300.pdb -3488295.35 2026-02-16 14:17:45 19400/20000 prot-na_19400.pdb -2946637.73 2026-02-16 14:18:05 19500/20000 prot-na_19500.pdb -2894211.03 2026-02-16 14:18:25 19600/20000 prot-na_19600.pdb -3190568.89 2026-02-16 14:18:45 19700/20000 prot-na_19700.pdb -2878742.48 2026-02-16 14:19:05 19800/20000 prot-na_19800.pdb -3263262.17 2026-02-16 14:19:25 19900/20000 prot-na_19900.pdb -3513282.69 2026-02-16 14:19:45 20000/20000 prot-na_20000.pdb -2862077.28 2026-02-16 14:19:45 DARS scoring end 2026-02-16 14:19:45 Clustering (cuttoff: 5, nr_clust: 100 ) in progress... 2026-02-16 14:19:45 time python /home/rpdock/run_gramm//clustering_v4.py dars_out.txt list.txt 5 100 2026-02-16 14:19:45 100 best scored structures 2026-02-16 14:19:45 1 prot-na_7804.pdb -5761972.19 2026-02-16 14:19:45 2 prot-na_17676.pdb -5629236.19 2026-02-16 14:19:45 3 prot-na_3656.pdb -5434218.29 2026-02-16 14:19:45 4 prot-na_6801.pdb -5381423.93 2026-02-16 14:19:45 5 prot-na_662.pdb -5378361.55 2026-02-16 14:19:45 6 prot-na_561.pdb -5357644.26 2026-02-16 14:19:45 7 prot-na_19488.pdb -5354178.56 2026-02-16 14:19:45 8 prot-na_12348.pdb -5335699.42 2026-02-16 14:19:45 9 prot-na_6035.pdb -5315401.23 2026-02-16 14:19:45 10 prot-na_9111.pdb -5306159.41 2026-02-16 14:19:45 11 prot-na_19694.pdb -5254514.44 2026-02-16 14:19:45 12 prot-na_3177.pdb -5241707.93 2026-02-16 14:19:45 13 prot-na_7748.pdb -5213941.96 2026-02-16 14:19:45 14 prot-na_13346.pdb -5196301.13 2026-02-16 14:19:45 15 prot-na_5375.pdb -5193248.2 2026-02-16 14:19:45 16 prot-na_6359.pdb -5179609.32 2026-02-16 14:19:45 17 prot-na_5963.pdb -5161719.31 2026-02-16 14:19:45 18 prot-na_7430.pdb -5124158.86 2026-02-16 14:19:45 19 prot-na_13951.pdb -5123055.68 2026-02-16 14:19:45 20 prot-na_7062.pdb -5122562.85 2026-02-16 14:19:45 21 prot-na_5639.pdb -5116563.79 2026-02-16 14:19:45 22 prot-na_5282.pdb -5110991.74 2026-02-16 14:19:45 23 prot-na_363.pdb -5106014.84 2026-02-16 14:19:45 24 prot-na_17969.pdb -5103444.32 2026-02-16 14:19:45 25 prot-na_17904.pdb -5081810.57 2026-02-16 14:19:45 26 prot-na_12171.pdb -5076836.99 2026-02-16 14:19:45 27 prot-na_19733.pdb -5075187.86 2026-02-16 14:19:45 28 prot-na_16565.pdb -5070234.79 2026-02-16 14:19:45 29 prot-na_16377.pdb -5068566.62 2026-02-16 14:19:45 30 prot-na_17323.pdb -5063176.84 2026-02-16 14:19:45 31 prot-na_1736.pdb -5053501.83 2026-02-16 14:19:45 32 prot-na_1946.pdb -5052362.68 2026-02-16 14:19:45 33 prot-na_8802.pdb -5052336.55 2026-02-16 14:19:45 34 prot-na_1555.pdb -5051587.95 2026-02-16 14:19:45 35 prot-na_4453.pdb -5048099.01 2026-02-16 14:19:45 36 prot-na_3447.pdb -5030575.4 2026-02-16 14:19:45 37 prot-na_1606.pdb -5024619.58 2026-02-16 14:19:45 38 prot-na_1962.pdb -5019588.8 2026-02-16 14:19:45 39 prot-na_10276.pdb -5011826.07 2026-02-16 14:19:45 40 prot-na_573.pdb -5002557.24 2026-02-16 14:19:45 41 prot-na_2577.pdb -4994992.5 2026-02-16 14:19:45 42 prot-na_15692.pdb -4987775.58 2026-02-16 14:19:45 43 prot-na_10466.pdb -4984064.47 2026-02-16 14:19:45 44 prot-na_222.pdb -4982968.69 2026-02-16 14:19:45 45 prot-na_16967.pdb -4972017.53 2026-02-16 14:19:45 46 prot-na_19101.pdb -4970395.53 2026-02-16 14:19:45 47 prot-na_2936.pdb -4952146.88 2026-02-16 14:19:45 48 prot-na_1823.pdb -4952113.25 2026-02-16 14:19:45 49 prot-na_1133.pdb -4946384.37 2026-02-16 14:19:45 50 prot-na_3154.pdb -4944982.19 2026-02-16 14:19:45 51 prot-na_255.pdb -4942906.45 2026-02-16 14:19:45 52 prot-na_10642.pdb -4939545.13 2026-02-16 14:19:45 53 prot-na_4499.pdb -4937688.13 2026-02-16 14:19:45 54 prot-na_1395.pdb -4934378.91 2026-02-16 14:19:45 55 prot-na_5831.pdb -4930850.92 2026-02-16 14:19:45 56 prot-na_9692.pdb -4926184.97 2026-02-16 14:19:45 57 prot-na_8868.pdb -4918906.8 2026-02-16 14:19:45 58 prot-na_18711.pdb -4914810.32 2026-02-16 14:19:45 59 prot-na_8403.pdb -4913711.91 2026-02-16 14:19:45 60 prot-na_15121.pdb -4913318.58 2026-02-16 14:19:45 61 prot-na_1335.pdb -4910155.78 2026-02-16 14:19:45 62 prot-na_19241.pdb -4907586.36 2026-02-16 14:19:45 63 prot-na_4771.pdb -4907451.04 2026-02-16 14:19:45 64 prot-na_6977.pdb -4906864.69 2026-02-16 14:19:45 65 prot-na_14105.pdb -4892071.31 2026-02-16 14:19:45 66 prot-na_15943.pdb -4891880.77 2026-02-16 14:19:45 67 prot-na_12077.pdb -4888549.13 2026-02-16 14:19:45 68 prot-na_17419.pdb -4887620.54 2026-02-16 14:19:45 69 prot-na_16184.pdb -4883796.39 2026-02-16 14:19:45 70 prot-na_3841.pdb -4876715.81 2026-02-16 14:19:45 71 prot-na_8032.pdb -4876163.3 2026-02-16 14:19:45 72 prot-na_3242.pdb -4873729.64 2026-02-16 14:19:45 73 prot-na_6058.pdb -4872391.19 2026-02-16 14:19:45 74 prot-na_7009.pdb -4869347.75 2026-02-16 14:19:45 75 prot-na_715.pdb -4867808.45 2026-02-16 14:19:45 76 prot-na_9919.pdb -4867024.41 2026-02-16 14:19:45 77 prot-na_2436.pdb -4865177.41 2026-02-16 14:19:45 78 prot-na_9766.pdb -4861720.99 2026-02-16 14:19:45 79 prot-na_7438.pdb -4860300.14 2026-02-16 14:19:45 80 prot-na_4116.pdb -4857940.75 2026-02-16 14:19:45 81 prot-na_18406.pdb -4856540.08 2026-02-16 14:19:45 82 prot-na_18110.pdb -4850684.2 2026-02-16 14:19:45 83 prot-na_653.pdb -4847796.68 2026-02-16 14:19:45 84 prot-na_9017.pdb -4846076.08 2026-02-16 14:19:45 85 prot-na_11006.pdb -4844197.45 2026-02-16 14:19:45 86 prot-na_2303.pdb -4840496.17 2026-02-16 14:19:45 87 prot-na_8241.pdb -4833358.27 2026-02-16 14:19:45 88 prot-na_8728.pdb -4828742.53 2026-02-16 14:19:45 89 prot-na_6578.pdb -4827152.51 2026-02-16 14:19:45 90 prot-na_2900.pdb -4826390.76 2026-02-16 14:19:45 91 prot-na_14097.pdb -4819127.4 2026-02-16 14:19:45 92 prot-na_5605.pdb -4818246.43 2026-02-16 14:19:45 93 prot-na_10728.pdb -4813936.84 2026-02-16 14:19:45 94 prot-na_3781.pdb -4813766.03 2026-02-16 14:19:45 95 prot-na_10141.pdb -4810660.79 2026-02-16 14:19:45 96 prot-na_8031.pdb -4804145.59 2026-02-16 14:19:45 97 prot-na_15214.pdb -4795539.12 2026-02-16 14:19:45 98 prot-na_16101.pdb -4794761.09 2026-02-16 14:19:45 99 prot-na_3876.pdb -4792021.11 2026-02-16 14:19:45 100 prot-na_2597.pdb -4791479.25 2026-02-16 14:19:45 Chains: B 2026-02-16 14:19:59 100 best scored structures 2026-02-16 14:19:59 GRAMM analysis selected for further analysis: prot-na_5 2026-02-16 14:19:59 Cluster #1 with 6 structures 2026-02-16 14:19:59 1 prot-na_7804.pdb -5761972.19 2026-02-16 14:19:59 2 prot-na_662.pdb -5378361.55 2026-02-16 14:19:59 3 prot-na_561.pdb -5357644.26 2026-02-16 14:19:59 4 prot-na_6359.pdb -5179609.32 2026-02-16 14:19:59 5 prot-na_363.pdb -5106014.84 2026-02-16 14:19:59 6 prot-na_8241.pdb -4833358.27 2026-02-16 14:19:59 Cluster #2 with 5 structures 2026-02-16 14:19:59 1 prot-na_6801.pdb -5381423.93 2026-02-16 14:19:59 2 prot-na_7430.pdb -5124158.86 2026-02-16 14:19:59 3 prot-na_3447.pdb -5030575.4 2026-02-16 14:19:59 4 prot-na_4771.pdb -4907451.04 2026-02-16 14:19:59 5 prot-na_8728.pdb -4828742.53 2026-02-16 14:19:59 Cluster #3 with 5 structures 2026-02-16 14:19:59 1 prot-na_7748.pdb -5213941.96 2026-02-16 14:19:59 2 prot-na_13346.pdb -5196301.13 2026-02-16 14:19:59 3 prot-na_17969.pdb -5103444.32 2026-02-16 14:19:59 4 prot-na_16565.pdb -5070234.79 2026-02-16 14:19:59 5 prot-na_10728.pdb -4813936.84 2026-02-16 14:19:59 Sent to refinement: clusters_found|prot-na_7804.pdb|prot-na_6801.pdb|prot-na_7748.pdb 2026-02-16 14:19:59 Sent to refinement: clusters_found|prot-na_7804.pdb|prot-na_6801.pdb|prot-na_7748.pdb 2026-02-16 14:19:59 DARS clustering end 2026-02-16 14:19:59 MC (refinement) init 2026-02-16 14:19:59 python /home/rpdock/run_gramm//run_mc.py -f dars_to_mc.txt -d /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/ 2026-02-16 14:19:59 Refinement of #1 /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/prot-na_7804.pdb 2026-02-16 14:19:59 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7804/prot-na_7804.pdb 2026-02-16 14:24:21 Refinement of #2 /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/prot-na_6801.pdb 2026-02-16 14:24:21 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_6801/prot-na_6801.pdb 2026-02-16 14:28:40 Refinement of #3 /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/prot-na_7748.pdb 2026-02-16 14:28:40 python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7748/prot-na_7748.pdb 2026-02-16 14:33:00 start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7804/prot-na_7804.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7804/prot-na_7804.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue U1 in the chain B has not P atom Missed atom CG in the PRO 2 Missed atom CD in the PRO 2 Missed atom CG in the MET 6 Missed atom SD in the MET 6 Missed atom CE in the MET 6 Missed atom OG in the SER 7 Missed atom OG in the SER 8 Missed atom CG in the GLU 9 Missed atom CD in the GLU 9 Missed atom OE1 in the GLU 9 Missed atom OE2 in the GLU 9 Missed atom CG in the GLU 11 Missed atom CD in the GLU 11 Missed atom OE1 in the GLU 11 Missed atom OE2 in the GLU 11 Missed atom OG1 in the THR 12 Missed atom CG2 in the THR 12 Missed atom CG in the GLN 13 Missed atom CD in the GLN 13 Missed atom OE1 in the GLN 13 Missed atom NE2 in the GLN 13 Missed atom CG in the GLN 14 Missed atom CD in the GLN 14 Missed atom OE1 in the GLN 14 Missed atom NE2 in the GLN 14 Missed atom CG in the PRO 15 Missed atom CD in the PRO 15 Missed atom CG in the PRO 16 Missed atom CD in the PRO 16 Missed atom CG in the PRO 19 Missed atom CD in the PRO 19 Missed atom CG in the PRO 20 Missed atom CD in the PRO 20 Missed atom CG in the PRO 23 Missed atom CD in the PRO 23 Missed atom CG in the LEU 25 Missed atom CD1 in the LEU 25 Missed atom CD2 in the LEU 25 Missed atom OG in the SER 26 Missed atom CG in the ASP 29 Missed atom OD1 in the ASP 29 Missed atom OD2 in the ASP 29 Missed atom OG1 in the THR 30 Missed atom CG2 in the THR 30 Missed atom CG in the LYS 31 Missed atom CD in the LYS 31 Missed atom CE in the LYS 31 Missed atom NZ in the LYS 31 Missed atom CG in the PRO 32 Missed atom CD in the PRO 32 Missed atom OG1 in the THR 34 Missed atom CG2 in the THR 34 Missed atom OG1 in the THR 35 Missed atom CG2 in the THR 35 Missed atom OG in the SER 37 Missed atom OG in the SER 41 Missed atom CG in the PRO 44 Missed atom CD in the PRO 44 Missed atom CG in the LEU 47 Missed atom CD1 in the LEU 47 Missed atom CD2 in the LEU 47 Missed atom OG1 in the THR 48 Missed atom CG2 in the THR 48 Missed atom OG in the SER 49 Missed atom CG in the PRO 52 Missed atom CD in the PRO 52 Missed atom CG in the ASP 56 Missed atom OD1 in the ASP 56 Missed atom OD2 in the ASP 56 Missed atom CG in the LYS 57 Missed atom CD in the LYS 57 Missed atom CE in the LYS 57 Missed atom NZ in the LYS 57 Missed atom CG in the LYS 58 Missed atom CD in the LYS 58 Missed atom CE in the LYS 58 Missed atom NZ in the LYS 58 Missed atom CG1 in the VAL 59 Missed atom CG2 in the VAL 59 Missed atom CG1 in the ILE 60 Missed atom CG2 in the ILE 60 Missed atom CD1 in the ILE 60 Missed atom OG1 in the THR 62 Missed atom CG2 in the THR 62 Missed atom CG in the LYS 63 Missed atom CD in the LYS 63 Missed atom CE in the LYS 63 Missed atom NZ in the LYS 63 Missed atom CG1 in the VAL 64 Missed atom CG2 in the VAL 64 Missed atom CG in the LEU 65 Missed atom CD1 in the LEU 65 Missed atom CD2 in the LEU 65 Missed atom OG1 in the THR 67 Missed atom CG2 in the THR 67 Missed atom CG1 in the VAL 68 Missed atom CG2 in the VAL 68 Missed atom CG in the LYS 69 Missed atom CD in the LYS 69 Missed atom CE in the LYS 69 Missed atom NZ in the LYS 69 Missed atom CG in the TRP 70 Missed atom CD1 in the TRP 70 Missed atom CD2 in the TRP 70 Missed atom NE1 in the TRP 70 Missed atom CE2 in the TRP 70 Missed atom CE3 in the TRP 70 Missed atom CZ2 in the TRP 70 Missed atom CZ3 in the TRP 70 Missed atom CH2 in the TRP 70 Missed atom CG in the PHE 71 Missed atom CD1 in the PHE 71 Missed atom CD2 in the PHE 71 Missed atom CE1 in the PHE 71 Missed atom CE2 in the PHE 71 Missed atom CZ in the PHE 71 Missed atom CG in the ASN 72 Missed atom OD1 in the ASN 72 Missed atom ND2 in the ASN 72 Missed atom CG1 in the VAL 73 Missed atom CG2 in the VAL 73 Missed atom CG in the ARG 74 Missed atom CD in the ARG 74 Missed atom NE in the ARG 74 Missed atom CZ in the ARG 74 Missed atom NH1 in the ARG 74 Missed atom NH2 in the ARG 74 Missed atom CG in the ASN 75 Missed atom OD1 in the ASN 75 Missed atom ND2 in the ASN 75 Missed atom CG in the TYR 77 Missed atom CD1 in the TYR 77 Missed atom CD2 in the TYR 77 Missed atom CE1 in the TYR 77 Missed atom CE2 in the TYR 77 Missed atom CZ in the TYR 77 Missed atom OH in the TYR 77 Missed atom CG in the PHE 79 Missed atom CD1 in the PHE 79 Missed atom CD2 in the PHE 79 Missed atom CE1 in the PHE 79 Missed atom CE2 in the PHE 79 Missed atom CZ in the PHE 79 Missed atom CG1 in the ILE 80 Missed atom CG2 in the ILE 80 Missed atom CD1 in the ILE 80 Missed atom CG in the ASN 81 Missed atom OD1 in the ASN 81 Missed atom ND2 in the ASN 81 Missed atom CG in the ARG 82 Missed atom CD in the ARG 82 Missed atom NE in the ARG 82 Missed atom CZ in the ARG 82 Missed atom NH1 in the ARG 82 Missed atom NH2 in the ARG 82 Missed atom CG in the ASN 83 Missed atom OD1 in the ASN 83 Missed atom ND2 in the ASN 83 Missed atom CG in the ASP 84 Missed atom OD1 in the ASP 84 Missed atom OD2 in the ASP 84 Missed atom OG1 in the THR 85 Missed atom CG2 in the THR 85 Missed atom CG in the LYS 86 Missed atom CD in the LYS 86 Missed atom CE in the LYS 86 Missed atom NZ in the LYS 86 Missed atom CG in the GLU 87 Missed atom CD in the GLU 87 Missed atom OE1 in the GLU 87 Missed atom OE2 in the GLU 87 Missed atom CG in the ASP 88 Missed atom OD1 in the ASP 88 Missed atom OD2 in the ASP 88 Missed atom CG1 in the VAL 89 Missed atom CG2 in the VAL 89 Missed atom CG in the PHE 90 Missed atom CD1 in the PHE 90 Missed atom CD2 in the PHE 90 Missed atom CE1 in the PHE 90 Missed atom CE2 in the PHE 90 Missed atom CZ in the PHE 90 Missed atom CG1 in the VAL 91 Missed atom CG2 in the VAL 91 Missed atom CG in the HIS 92 Missed atom ND1 in the HIS 92 Missed atom CD2 in the HIS 92 Missed atom CE1 in the HIS 92 Missed atom NE2 in the HIS 92 Missed atom CG in the GLN 93 Missed atom CD in the GLN 93 Missed atom OE1 in the GLN 93 Missed atom NE2 in the GLN 93 Missed atom OG1 in the THR 94 Missed atom CG2 in the THR 94 Missed atom CG1 in the ILE 96 Missed atom CG2 in the ILE 96 Missed atom CD1 in the ILE 96 Missed atom CG in the LYS 97 Missed atom CD in the LYS 97 Missed atom CE in the LYS 97 Missed atom NZ in the LYS 97 Missed atom CG in the LYS 98 Missed atom CD in the LYS 98 Missed atom CE in the LYS 98 Missed atom NZ in the LYS 98 Missed atom CG in the ASN 99 Missed atom OD1 in the ASN 99 Missed atom ND2 in the ASN 99 Missed atom CG in the ASN 100 Missed atom OD1 in the ASN 100 Missed atom ND2 in the ASN 100 Missed atom CG in the PRO 101 Missed atom CD in the PRO 101 Missed atom CG in the ARG 102 Missed atom CD in the ARG 102 Missed atom NE in the ARG 102 Missed atom CZ in the ARG 102 Missed atom NH1 in the ARG 102 Missed atom NH2 in the ARG 102 Missed atom CG in the LYS 103 Missed atom CD in the LYS 103 Missed atom CE in the LYS 103 Missed atom NZ in the LYS 103 Missed atom CG in the TYR 104 Missed atom CD1 in the TYR 104 Missed atom CD2 in the TYR 104 Missed atom CE1 in the TYR 104 Missed atom CE2 in the TYR 104 Missed atom CZ in the TYR 104 Missed atom OH in the TYR 104 Missed atom CG in the LEU 105 Missed atom CD1 in the LEU 105 Missed atom CD2 in the LEU 105 Missed atom CG in the ARG 106 Missed atom CD in the ARG 106 Missed atom NE in the ARG 106 Missed atom CZ in the ARG 106 Missed atom NH1 in the ARG 106 Missed atom NH2 in the ARG 106 Missed atom OG in the SER 107 Missed atom CG1 in the VAL 108 Missed atom CG2 in the VAL 108 Missed atom CG in the ASP 110 Missed atom OD1 in the ASP 110 Missed atom OD2 in the ASP 110 Missed atom CG in the GLU 112 Missed atom CD in the GLU 112 Missed atom OE1 in the GLU 112 Missed atom OE2 in the GLU 112 Missed atom OG1 in the THR 113 Missed atom CG2 in the THR 113 Missed atom CG1 in the VAL 114 Missed atom CG2 in the VAL 114 Missed atom CG in the GLU 115 Missed atom CD in the GLU 115 Missed atom OE1 in the GLU 115 Missed atom OE2 in the GLU 115 Missed atom CG in the PHE 116 Missed atom CD1 in the PHE 116 Missed atom CD2 in the PHE 116 Missed atom CE1 in the PHE 116 Missed atom CE2 in the PHE 116 Missed atom CZ in the PHE 116 Missed atom CG in the ASP 117 Missed atom OD1 in the ASP 117 Missed atom OD2 in the ASP 117 Missed atom CG1 in the VAL 118 Missed atom CG2 in the VAL 118 Missed atom CG1 in the VAL 119 Missed atom CG2 in the VAL 119 Missed atom CG in the GLU 120 Missed atom CD in the GLU 120 Missed atom OE1 in the GLU 120 Missed atom OE2 in the GLU 120 Missed atom CG in the GLU 122 Missed atom CD in the GLU 122 Missed atom OE1 in the GLU 122 Missed atom OE2 in the GLU 122 Missed atom CG in the LYS 123 Missed atom CD in the LYS 123 Missed atom CE in the LYS 123 Missed atom NZ in the LYS 123 Missed atom CG in the GLU 126 Missed atom CD in the GLU 126 Missed atom OE1 in the GLU 126 Missed atom OE2 in the GLU 126 Missed atom CG in the ASN 129 Missed atom OD1 in the ASN 129 Missed atom ND2 in the ASN 129 Missed atom CG1 in the VAL 130 Missed atom CG2 in the VAL 130 Missed atom OG1 in the THR 131 Missed atom CG2 in the THR 131 Missed atom CG in the PRO 133 Missed atom CD in the PRO 133 Missed atom CG1 in the VAL 136 Missed atom CG2 in the VAL 136 Missed atom CG in the PRO 137 Missed atom CD in the PRO 137 Missed atom CG1 in the VAL 138 Missed atom CG2 in the VAL 138 Missed atom CG in the GLN 139 Missed atom CD in the GLN 139 Missed atom OE1 in the GLN 139 Missed atom NE2 in the GLN 139 Missed atom OG in the SER 141 Missed atom CG in the LYS 142 Missed atom CD in the LYS 142 Missed atom CE in the LYS 142 Missed atom NZ in the LYS 142 Missed atom CG in the TYR 143 Missed atom CD1 in the TYR 143 Missed atom CD2 in the TYR 143 Missed atom CE1 in the TYR 143 Missed atom CE2 in the TYR 143 Missed atom CZ in the TYR 143 Missed atom OH in the TYR 143 Missed atom CG in the ASP 146 Missed atom OD1 in the ASP 146 Missed atom OD2 in the ASP 146 Missed atom CG in the ARG 147 Missed atom CD in the ARG 147 Missed atom NE in the ARG 147 Missed atom CZ in the ARG 147 Missed atom NH1 in the ARG 147 Missed atom NH2 in the ARG 147 Missed atom CG in the ASN 148 Missed atom OD1 in the ASN 148 Missed atom ND2 in the ASN 148 Missed atom CG in the HIS 149 Missed atom ND1 in the HIS 149 Missed atom CD2 in the HIS 149 Missed atom CE1 in the HIS 149 Missed atom NE2 in the HIS 149 Missed atom CG in the TYR 150 Missed atom CD1 in the TYR 150 Missed atom CD2 in the TYR 150 Missed atom CE1 in the TYR 150 Missed atom CE2 in the TYR 150 Missed atom CZ in the TYR 150 Missed atom OH in the TYR 150 Missed atom CG in the ARG 151 Missed atom CD in the ARG 151 Missed atom NE in the ARG 151 Missed atom CZ in the ARG 151 Missed atom NH1 in the ARG 151 Missed atom NH2 in the ARG 151 Missed atom CG in the ARG 152 Missed atom CD in the ARG 152 Missed atom NE in the ARG 152 Missed atom CZ in the ARG 152 Missed atom NH1 in the ARG 152 Missed atom NH2 in the ARG 152 Missed atom CG in the TYR 153 Missed atom CD1 in the TYR 153 Missed atom CD2 in the TYR 153 Missed atom CE1 in the TYR 153 Missed atom CE2 in the TYR 153 Missed atom CZ in the TYR 153 Missed atom OH in the TYR 153 Missed atom CG in the PRO 154 Missed atom CD in the PRO 154 Missed atom CG in the ARG 155 Missed atom CD in the ARG 155 Missed atom NE in the ARG 155 Missed atom CZ in the ARG 155 Missed atom NH1 in the ARG 155 Missed atom NH2 in the ARG 155 Missed atom CG in the ARG 156 Missed atom CD in the ARG 156 Missed atom NE in the ARG 156 Missed atom CZ in the ARG 156 Missed atom NH1 in the ARG 156 Missed atom NH2 in the ARG 156 Missed atom CG in the ARG 157 Missed atom CD in the ARG 157 Missed atom NE in the ARG 157 Missed atom CZ in the ARG 157 Missed atom NH1 in the ARG 157 Missed atom NH2 in the ARG 157 Missed atom CG in the PRO 159 Missed atom CD in the PRO 159 Missed atom CG in the PRO 160 Missed atom CD in the PRO 160 Missed atom CG in the ARG 161 Missed atom CD in the ARG 161 Missed atom NE in the ARG 161 Missed atom CZ in the ARG 161 Missed atom NH1 in the ARG 161 Missed atom NH2 in the ARG 161 Missed atom CG in the ASN 162 Missed atom OD1 in the ASN 162 Missed atom ND2 in the ASN 162 Missed atom CG in the TYR 163 Missed atom CD1 in the TYR 163 Missed atom CD2 in the TYR 163 Missed atom CE1 in the TYR 163 Missed atom CE2 in the TYR 163 Missed atom CZ in the TYR 163 Missed atom OH in the TYR 163 Missed atom CG in the GLN 164 Missed atom CD in the GLN 164 Missed atom OE1 in the GLN 164 Missed atom NE2 in the GLN 164 Missed atom CG in the GLN 165 Missed atom CD in the GLN 165 Missed atom OE1 in the GLN 165 Missed atom NE2 in the GLN 165 Missed atom CG in the ASN 166 Missed atom OD1 in the ASN 166 Missed atom ND2 in the ASN 166 Missed atom CG in the TYR 167 Missed atom CD1 in the TYR 167 Missed atom CD2 in the TYR 167 Missed atom CE1 in the TYR 167 Missed atom CE2 in the TYR 167 Missed atom CZ in the TYR 167 Missed atom OH in the TYR 167 Missed atom CG in the GLN 168 Missed atom CD in the GLN 168 Missed atom OE1 in the GLN 168 Missed atom NE2 in the GLN 168 Missed atom CG in the ASN 169 Missed atom OD1 in the ASN 169 Missed atom ND2 in the ASN 169 Missed atom OG in the SER 170 Missed atom CG in the GLU 171 Missed atom CD in the GLU 171 Missed atom OE1 in the GLU 171 Missed atom OE2 in the GLU 171 Missed atom OG in the SER 172 Missed atom CG in the GLU 174 Missed atom CD in the GLU 174 Missed atom OE1 in the GLU 174 Missed atom OE2 in the GLU 174 Missed atom CG in the LYS 175 Missed atom CD in the LYS 175 Missed atom CE in the LYS 175 Missed atom NZ in the LYS 175 Missed atom CG in the ASN 176 Missed atom OD1 in the ASN 176 Missed atom ND2 in the ASN 176 Missed atom CG in the GLU 177 Missed atom CD in the GLU 177 Missed atom OE1 in the GLU 177 Missed atom OE2 in the GLU 177 Missed atom OG in the SER 179 Missed atom CG in the GLU 180 Missed atom CD in the GLU 180 Missed atom OE1 in the GLU 180 Missed atom OE2 in the GLU 180 Missed atom OG in the SER 181 Missed atom CG in the PRO 183 Missed atom CD in the PRO 183 Missed atom CG in the GLU 184 Missed atom CD in the GLU 184 Missed atom OE1 in the GLU 184 Missed atom OE2 in the GLU 184 Missed atom CG in the GLN 186 Missed atom CD in the GLN 186 Missed atom OE1 in the GLN 186 Missed atom NE2 in the GLN 186 Missed atom CG in the GLN 188 Missed atom CD in the GLN 188 Missed atom OE1 in the GLN 188 Missed atom NE2 in the GLN 188 Missed atom CG in the GLN 189 Missed atom CD in the GLN 189 Missed atom OE1 in the GLN 189 Missed atom NE2 in the GLN 189 Missed atom CG in the ARG 190 Missed atom CD in the ARG 190 Missed atom NE in the ARG 190 Missed atom CZ in the ARG 190 Missed atom NH1 in the ARG 190 Missed atom NH2 in the ARG 190 Missed atom CG in the ARG 191 Missed atom CD in the ARG 191 Missed atom NE in the ARG 191 Missed atom CZ in the ARG 191 Missed atom NH1 in the ARG 191 Missed atom NH2 in the ARG 191 Missed atom CG in the PRO 192 Missed atom CD in the PRO 192 Missed atom CG in the TYR 193 Missed atom CD1 in the TYR 193 Missed atom CD2 in the TYR 193 Missed atom CE1 in the TYR 193 Missed atom CE2 in the TYR 193 Missed atom CZ in the TYR 193 Missed atom OH in the TYR 193 Missed atom CG in the ARG 194 Missed atom CD in the ARG 194 Missed atom NE in the ARG 194 Missed atom CZ in the ARG 194 Missed atom NH1 in the ARG 194 Missed atom NH2 in the ARG 194 Missed atom CG in the ARG 195 Missed atom CD in the ARG 195 Missed atom NE in the ARG 195 Missed atom CZ in the ARG 195 Missed atom NH1 in the ARG 195 Missed atom NH2 in the ARG 195 Missed atom CG in the ARG 196 Missed atom CD in the ARG 196 Missed atom NE in the ARG 196 Missed atom CZ in the ARG 196 Missed atom NH1 in the ARG 196 Missed atom NH2 in the ARG 196 Missed atom CG in the ARG 197 Missed atom CD in the ARG 197 Missed atom NE in the ARG 197 Missed atom CZ in the ARG 197 Missed atom NH1 in the ARG 197 Missed atom NH2 in the ARG 197 Missed atom CG in the PHE 198 Missed atom CD1 in the PHE 198 Missed atom CD2 in the PHE 198 Missed atom CE1 in the PHE 198 Missed atom CE2 in the PHE 198 Missed atom CZ in the PHE 198 Missed atom CG in the PRO 199 Missed atom CD in the PRO 199 Missed atom CG in the PRO 200 Missed atom CD in the PRO 200 Missed atom CG in the TYR 201 Missed atom CD1 in the TYR 201 Missed atom CD2 in the TYR 201 Missed atom CE1 in the TYR 201 Missed atom CE2 in the TYR 201 Missed atom CZ in the TYR 201 Missed atom OH in the TYR 201 Missed atom CG in the TYR 202 Missed atom CD1 in the TYR 202 Missed atom CD2 in the TYR 202 Missed atom CE1 in the TYR 202 Missed atom CE2 in the TYR 202 Missed atom CZ in the TYR 202 Missed atom OH in the TYR 202 Missed atom CG in the MET 203 Missed atom SD in the MET 203 Missed atom CE in the MET 203 Missed atom CG in the ARG 204 Missed atom CD in the ARG 204 Missed atom NE in the ARG 204 Missed atom CZ in the ARG 204 Missed atom NH1 in the ARG 204 Missed atom NH2 in the ARG 204 Missed atom CG in the ARG 205 Missed atom CD in the ARG 205 Missed atom NE in the ARG 205 Missed atom CZ in the ARG 205 Missed atom NH1 in the ARG 205 Missed atom NH2 in the ARG 205 Missed atom CG in the PRO 206 Missed atom CD in the PRO 206 Missed atom CG in the TYR 207 Missed atom CD1 in the TYR 207 Missed atom CD2 in the TYR 207 Missed atom CE1 in the TYR 207 Missed atom CE2 in the TYR 207 Missed atom CZ in the TYR 207 Missed atom OH in the TYR 207 Missed atom CG in the ARG 209 Missed atom CD in the ARG 209 Missed atom NE in the ARG 209 Missed atom CZ in the ARG 209 Missed atom NH1 in the ARG 209 Missed atom NH2 in the ARG 209 Missed atom CG in the ARG 210 Missed atom CD in the ARG 210 Missed atom NE in the ARG 210 Missed atom CZ in the ARG 210 Missed atom NH1 in the ARG 210 Missed atom NH2 in the ARG 210 Missed atom CG in the PRO 211 Missed atom CD in the PRO 211 Missed atom CG in the GLN 212 Missed atom CD in the GLN 212 Missed atom OE1 in the GLN 212 Missed atom NE2 in the GLN 212 Missed atom CG in the TYR 213 Missed atom CD1 in the TYR 213 Missed atom CD2 in the TYR 213 Missed atom CE1 in the TYR 213 Missed atom CE2 in the TYR 213 Missed atom CZ in the TYR 213 Missed atom OH in the TYR 213 Missed atom OG in the SER 214 Missed atom CG in the ASN 215 Missed atom OD1 in the ASN 215 Missed atom ND2 in the ASN 215 Missed atom CG in the PRO 216 Missed atom CD in the PRO 216 Missed atom CG in the PRO 217 Missed atom CD in the PRO 217 Missed atom CG1 in the VAL 218 Missed atom CG2 in the VAL 218 Missed atom CG in the GLN 219 Missed atom CD in the GLN 219 Missed atom OE1 in the GLN 219 Missed atom NE2 in the GLN 219 Missed atom CG in the GLU 221 Missed atom CD in the GLU 221 Missed atom OE1 in the GLU 221 Missed atom OE2 in the GLU 221 Missed atom CG1 in the VAL 222 Missed atom CG2 in the VAL 222 Missed atom CG in the MET 223 Missed atom SD in the MET 223 Missed atom CE in the MET 223 Missed atom CG in the GLU 224 Missed atom CD in the GLU 224 Missed atom OE1 in the GLU 224 Missed atom OE2 in the GLU 224 Missed atom CG in the ASP 227 Missed atom OD1 in the ASP 227 Missed atom OD2 in the ASP 227 Missed atom CG in the ASN 228 Missed atom OD1 in the ASN 228 Missed atom ND2 in the ASN 228 Missed atom CG in the GLN 229 Missed atom CD in the GLN 229 Missed atom OE1 in the GLN 229 Missed atom NE2 in the GLN 229 Missed atom CG in the GLU 233 Missed atom CD in the GLU 233 Missed atom OE1 in the GLU 233 Missed atom OE2 in the GLU 233 Missed atom CG in the GLN 234 Missed atom CD in the GLN 234 Missed atom OE1 in the GLN 234 Missed atom NE2 in the GLN 234 Missed atom CG in the ARG 236 Missed atom CD in the ARG 236 Missed atom NE in the ARG 236 Missed atom CZ in the ARG 236 Missed atom NH1 in the ARG 236 Missed atom NH2 in the ARG 236 Missed atom CG in the PRO 237 Missed atom CD in the PRO 237 Missed atom CG1 in the VAL 238 Missed atom CG2 in the VAL 238 Missed atom CG in the ARG 239 Missed atom CD in the ARG 239 Missed atom NE in the ARG 239 Missed atom CZ in the ARG 239 Missed atom NH1 in the ARG 239 Missed atom NH2 in the ARG 239 Missed atom CG in the GLN 240 Missed atom CD in the GLN 240 Missed atom OE1 in the GLN 240 Missed atom NE2 in the GLN 240 Missed atom CG in the ASN 241 Missed atom OD1 in the ASN 241 Missed atom ND2 in the ASN 241 Missed atom CG in the MET 242 Missed atom SD in the MET 242 Missed atom CE in the MET 242 Missed atom CG in the TYR 243 Missed atom CD1 in the TYR 243 Missed atom CD2 in the TYR 243 Missed atom CE1 in the TYR 243 Missed atom CE2 in the TYR 243 Missed atom CZ in the TYR 243 Missed atom OH in the TYR 243 Missed atom CG in the ARG 244 Missed atom CD in the ARG 244 Missed atom NE in the ARG 244 Missed atom CZ in the ARG 244 Missed atom NH1 in the ARG 244 Missed atom NH2 in the ARG 244 Missed atom CG in the TYR 246 Missed atom CD1 in the TYR 246 Missed atom CD2 in the TYR 246 Missed atom CE1 in the TYR 246 Missed atom CE2 in the TYR 246 Missed atom CZ in the TYR 246 Missed atom OH in the TYR 246 Missed atom CG in the ARG 247 Missed atom CD in the ARG 247 Missed atom NE in the ARG 247 Missed atom CZ in the ARG 247 Missed atom NH1 in the ARG 247 Missed atom NH2 in the ARG 247 Missed atom CG in the PRO 248 Missed atom CD in the PRO 248 Missed atom CG in the ARG 249 Missed atom CD in the ARG 249 Missed atom NE in the ARG 249 Missed atom CZ in the ARG 249 Missed atom NH1 in the ARG 249 Missed atom NH2 in the ARG 249 Missed atom CG in the PHE 250 Missed atom CD1 in the PHE 250 Missed atom CD2 in the PHE 250 Missed atom CE1 in the PHE 250 Missed atom CE2 in the PHE 250 Missed atom CZ in the PHE 250 Missed atom CG in the ARG 251 Missed atom CD in the ARG 251 Missed atom NE in the ARG 251 Missed atom CZ in the ARG 251 Missed atom NH1 in the ARG 251 Missed atom NH2 in the ARG 251 Missed atom CG in the ARG 252 Missed atom CD in the ARG 252 Missed atom NE in the ARG 252 Missed atom CZ in the ARG 252 Missed atom NH1 in the ARG 252 Missed atom NH2 in the ARG 252 Missed atom CG in the PRO 254 Missed atom CD in the PRO 254 Missed atom CG in the PRO 255 Missed atom CD in the PRO 255 Missed atom CG in the ARG 256 Missed atom CD in the ARG 256 Missed atom NE in the ARG 256 Missed atom CZ in the ARG 256 Missed atom NH1 in the ARG 256 Missed atom NH2 in the ARG 256 Missed atom CG in the GLN 257 Missed atom CD in the GLN 257 Missed atom OE1 in the GLN 257 Missed atom NE2 in the GLN 257 Missed atom CG in the ARG 258 Missed atom CD in the ARG 258 Missed atom NE in the ARG 258 Missed atom CZ in the ARG 258 Missed atom NH1 in the ARG 258 Missed atom NH2 in the ARG 258 Missed atom CG in the GLN 259 Missed atom CD in the GLN 259 Missed atom OE1 in the GLN 259 Missed atom NE2 in the GLN 259 Missed atom CG in the PRO 260 Missed atom CD in the PRO 260 Missed atom CG in the ARG 261 Missed atom CD in the ARG 261 Missed atom NE in the ARG 261 Missed atom CZ in the ARG 261 Missed atom NH1 in the ARG 261 Missed atom NH2 in the ARG 261 Missed atom CG in the GLU 262 Missed atom CD in the GLU 262 Missed atom OE1 in the GLU 262 Missed atom OE2 in the GLU 262 Missed atom CG in the ASP 263 Missed atom OD1 in the ASP 263 Missed atom OD2 in the ASP 263 Missed atom CG in the ASN 265 Missed atom OD1 in the ASN 265 Missed atom ND2 in the ASN 265 Missed atom CG in the GLU 266 Missed atom CD in the GLU 266 Missed atom OE1 in the GLU 266 Missed atom OE2 in the GLU 266 Missed atom CG in the GLU 267 Missed atom CD in the GLU 267 Missed atom OE1 in the GLU 267 Missed atom OE2 in the GLU 267 Missed atom CG in the ASP 268 Missed atom OD1 in the ASP 268 Missed atom OD2 in the ASP 268 Missed atom CG in the LYS 269 Missed atom CD in the LYS 269 Missed atom CE in the LYS 269 Missed atom NZ in the LYS 269 Missed atom CG in the GLU 270 Missed atom CD in the GLU 270 Missed atom OE1 in the GLU 270 Missed atom OE2 in the GLU 270 Missed atom CG in the ASN 271 Missed atom OD1 in the ASN 271 Missed atom ND2 in the ASN 271 Missed atom CG in the GLN 272 Missed atom CD in the GLN 272 Missed atom OE1 in the GLN 272 Missed atom NE2 in the GLN 272 Missed atom CG in the ASP 274 Missed atom OD1 in the ASP 274 Missed atom OD2 in the ASP 274 Missed atom CG in the GLU 275 Missed atom CD in the GLU 275 Missed atom OE1 in the GLU 275 Missed atom OE2 in the GLU 275 Missed atom OG1 in the THR 276 Missed atom CG2 in the THR 276 Missed atom CG in the GLN 277 Missed atom CD in the GLN 277 Missed atom OE1 in the GLN 277 Missed atom NE2 in the GLN 277 Missed atom CG in the GLN 279 Missed atom CD in the GLN 279 Missed atom OE1 in the GLN 279 Missed atom NE2 in the GLN 279 Missed atom CG in the GLN 280 Missed atom CD in the GLN 280 Missed atom OE1 in the GLN 280 Missed atom NE2 in the GLN 280 Missed atom CG in the PRO 281 Missed atom CD in the PRO 281 Missed atom CG in the PRO 282 Missed atom CD in the PRO 282 Missed atom CG in the GLN 283 Missed atom CD in the GLN 283 Missed atom OE1 in the GLN 283 Missed atom NE2 in the GLN 283 Missed atom CG in the ARG 284 Missed atom CD in the ARG 284 Missed atom NE in the ARG 284 Missed atom CZ in the ARG 284 Missed atom NH1 in the ARG 284 Missed atom NH2 in the ARG 284 Missed atom CG in the ARG 285 Missed atom CD in the ARG 285 Missed atom NE in the ARG 285 Missed atom CZ in the ARG 285 Missed atom NH1 in the ARG 285 Missed atom NH2 in the ARG 285 Missed atom CG in the TYR 286 Missed atom CD1 in the TYR 286 Missed atom CD2 in the TYR 286 Missed atom CE1 in the TYR 286 Missed atom CE2 in the TYR 286 Missed atom CZ in the TYR 286 Missed atom OH in the TYR 286 Missed atom CG in the ARG 287 Missed atom CD in the ARG 287 Missed atom NE in the ARG 287 Missed atom CZ in the ARG 287 Missed atom NH1 in the ARG 287 Missed atom NH2 in the ARG 287 Missed atom CG in the ARG 288 Missed atom CD in the ARG 288 Missed atom NE in the ARG 288 Missed atom CZ in the ARG 288 Missed atom NH1 in the ARG 288 Missed atom NH2 in the ARG 288 Missed atom CG in the ASN 289 Missed atom OD1 in the ASN 289 Missed atom ND2 in the ASN 289 Missed atom CG in the PHE 290 Missed atom CD1 in the PHE 290 Missed atom CD2 in the PHE 290 Missed atom CE1 in the PHE 290 Missed atom CE2 in the PHE 290 Missed atom CZ in the PHE 290 Missed atom CG in the ASN 291 Missed atom OD1 in the ASN 291 Missed atom ND2 in the ASN 291 Missed atom CG in the TYR 292 Missed atom CD1 in the TYR 292 Missed atom CD2 in the TYR 292 Missed atom CE1 in the TYR 292 Missed atom CE2 in the TYR 292 Missed atom CZ in the TYR 292 Missed atom OH in the TYR 292 Missed atom CG in the ARG 293 Missed atom CD in the ARG 293 Missed atom NE in the ARG 293 Missed atom CZ in the ARG 293 Missed atom NH1 in the ARG 293 Missed atom NH2 in the ARG 293 Missed atom CG in the ARG 294 Missed atom CD in the ARG 294 Missed atom NE in the ARG 294 Missed atom CZ in the ARG 294 Missed atom NH1 in the ARG 294 Missed atom NH2 in the ARG 294 Missed atom CG in the ARG 295 Missed atom CD in the ARG 295 Missed atom NE in the ARG 295 Missed atom CZ in the ARG 295 Missed atom NH1 in the ARG 295 Missed atom NH2 in the ARG 295 Missed atom CG in the ARG 296 Missed atom CD in the ARG 296 Missed atom NE in the ARG 296 Missed atom CZ in the ARG 296 Missed atom NH1 in the ARG 296 Missed atom NH2 in the ARG 296 Missed atom CG in the PRO 297 Missed atom CD in the PRO 297 Missed atom CG in the GLU 298 Missed atom CD in the GLU 298 Missed atom OE1 in the GLU 298 Missed atom OE2 in the GLU 298 Missed atom CG in the ASN 299 Missed atom OD1 in the ASN 299 Missed atom ND2 in the ASN 299 Missed atom CG in the PRO 300 Missed atom CD in the PRO 300 Missed atom CG in the LYS 301 Missed atom CD in the LYS 301 Missed atom CE in the LYS 301 Missed atom NZ in the LYS 301 Missed atom CG in the PRO 302 Missed atom CD in the PRO 302 Missed atom CG in the GLN 303 Missed atom CD in the GLN 303 Missed atom OE1 in the GLN 303 Missed atom NE2 in the GLN 303 Missed atom CG in the ASP 304 Missed atom OD1 in the ASP 304 Missed atom OD2 in the ASP 304 Missed atom CG in the LYS 306 Missed atom CD in the LYS 306 Missed atom CE in the LYS 306 Missed atom NZ in the LYS 306 Missed atom CG in the GLU 307 Missed atom CD in the GLU 307 Missed atom OE1 in the GLU 307 Missed atom OE2 in the GLU 307 Missed atom OG1 in the THR 308 Missed atom CG2 in the THR 308 Missed atom CG in the LYS 309 Missed atom CD in the LYS 309 Missed atom CE in the LYS 309 Missed atom NZ in the LYS 309 Missed atom CG in the ASP 312 Missed atom OD1 in the ASP 312 Missed atom OD2 in the ASP 312 Missed atom CG in the PRO 313 Missed atom CD in the PRO 313 Missed atom CG in the PRO 314 Missed atom CD in the PRO 314 Missed atom CG in the GLU 316 Missed atom CD in the GLU 316 Missed atom OE1 in the GLU 316 Missed atom OE2 in the GLU 316 Missed atom CG in the ASN 317 Missed atom OD1 in the ASN 317 Missed atom ND2 in the ASN 317 Missed atom OG in the SER 318 Missed atom OG in the SER 319 Missed atom CG in the PRO 321 Missed atom CD in the PRO 321 Missed atom CG in the GLU 322 Missed atom CD in the GLU 322 Missed atom OE1 in the GLU 322 Missed atom OE2 in the GLU 322 Missed atom CG in the GLU 324 Missed atom CD in the GLU 324 Missed atom OE1 in the GLU 324 Missed atom OE2 in the GLU 324 Missed atom CG in the GLN 325 Missed atom CD in the GLN 325 Missed atom OE1 in the GLN 325 Missed atom NE2 in the GLN 325 Missed atom CG in the GLU 329 Missed atom CD in the GLU 329 Missed atom OE1 in the GLU 329 Missed atom OE2 in the GLU 329 Missed atom CG in the PRO 332 Missed atom CD in the PRO 332 Missed atom OG in the SER 334 Missed atom OG in the SER 335 Missed atom OG in the SER 336 Missed atom CG in the ARG 338 Missed atom CD in the ARG 338 Missed atom NE in the ARG 338 Missed atom CZ in the ARG 338 Missed atom NH1 in the ARG 338 Missed atom NH2 in the ARG 338 Missed atom CG in the GLU 339 Missed atom CD in the GLU 339 Missed atom OE1 in the GLU 339 Missed atom OE2 in the GLU 339 Missed atom CG in the ASN 340 Missed atom OD1 in the ASN 340 Missed atom ND2 in the ASN 340 Missed atom CG in the LEU 341 Missed atom CD1 in the LEU 341 Missed atom CD2 in the LEU 341 Missed atom CG in the TYR 342 Missed atom CD1 in the TYR 342 Missed atom CD2 in the TYR 342 Missed atom CE1 in the TYR 342 Missed atom CE2 in the TYR 342 Missed atom CZ in the TYR 342 Missed atom OH in the TYR 342 Missed atom CG in the PHE 343 Missed atom CD1 in the PHE 343 Missed atom CD2 in the PHE 343 Missed atom CE1 in the PHE 343 Missed atom CE2 in the PHE 343 Missed atom CZ in the PHE 343 Missed atom CG in the GLN 344 Missed atom CD in the GLN 344 Missed atom OE1 in the GLN 344 Missed atom NE2 in the GLN 344 0 - -1665873.10 -2606296.00 -2259577.11 3200000.00 1 R -3161180.54 -2589037.98 -2272142.56 1700000.00 T= 15000.0 K progress 0.1 2 R -3507783.61 -2565591.48 -2242192.13 1300000.00 T= 14970.59 K progress 0.2 3 R -3498105.36 -2561310.50 -2236794.86 1300000.00 T= 14588.26 K progress 0.3 4 T -3126702.20 -2519885.97 -2206816.23 1600000.00 T= 14411.8 K progress 0.4 5 T -3465385.04 -2594071.56 -2271313.47 1400000.00 T= 14397.095 K progress 0.5 6 R -3546703.22 -2599874.48 -2246828.74 1300000.00 T= 14323.57 K progress 0.6 7 R -3617575.63 -2620233.27 -2297342.36 1300000.00 T= 14235.34 K progress 0.7 8 R -3617497.86 -2620155.50 -2297342.36 1300000.00 T= 14147.11 K progress 0.8 9 R -3538980.15 -2600260.85 -2238719.30 1300000.00 T= 13823.6 K progress 0.9 10 R -3462784.69 -2594606.89 -2268177.79 1400000.00 T= 13750.075 K progress 1.0 11 R -3427876.01 -2578288.50 -2249587.51 1400000.00 T= 13676.55 K progress 1.1 12 R -3407438.84 -2572245.63 -2235193.20 1400000.00 T= 13647.14 K progress 1.2 13 T -3419586.59 -2534526.57 -2185060.02 1300000.00 T= 13632.435 K progress 1.3 14 R -3437224.79 -2547478.66 -2189746.12 1300000.00 T= 13544.205 K progress 1.4 15 R -3488964.59 -2576793.97 -2212170.61 1300000.00 T= 13514.795 K progress 1.5 16 R -3485694.26 -2575522.16 -2210172.10 1300000.00 T= 13382.45 K progress 1.6 17 R -3259067.47 -2307598.78 -2051468.69 1100000.00 T= 13353.04 K progress 1.7 18 R -3112787.27 -2191428.69 -1921358.58 1000000.00 T= 13250.105 K progress 1.8 19 R -3068562.67 -2162406.02 -1906156.65 1000000.00 T= 13220.695 K progress 1.9 20 R -3052621.62 -2153937.25 -1898684.36 1000000.00 T= 13205.99 K progress 2.0 21 R -3202215.59 -2194739.24 -1907476.36 900000.00 T= 13161.875 K progress 2.1 22 R -3309886.73 -2193109.21 -1916777.52 800000.00 T= 13147.17 K progress 2.2 23 R -3276657.69 -2231010.93 -1945646.76 900000.00 T= 13073.645 K progress 2.3 24 R -3322256.28 -2206055.78 -1916200.49 800000.00 T= 12970.71 K progress 2.4 25 R -2982224.19 -2336130.94 -2046093.24 1400000.00 T= 12867.775 K progress 2.5 26 R -3203296.21 -2188833.64 -1914462.58 900000.00 T= 12853.07 K progress 2.6 27 R -3066835.95 -2167624.06 -1899211.90 1000000.00 T= 12794.25 K progress 2.7 28 R -3026026.19 -2153505.17 -1872521.02 1000000.00 T= 12764.84 K progress 2.8 29 R -2991665.23 -2133318.80 -1858346.43 1000000.00 T= 12735.43 K progress 2.9 30 T -3056361.84 -2159247.69 -1897114.15 1000000.00 T= 12706.02 K progress 3.0 31 R -3022358.58 -2091820.85 -1830537.73 900000.00 T= 12647.2 K progress 3.1 32 R -3293922.56 -2163755.38 -1930167.18 800000.00 T= 12573.675 K progress 3.2 33 R -3154512.58 -2156100.23 -1898412.35 900000.00 T= 12485.445 K progress 3.3 34 T -3153940.02 -2204779.53 -1949160.49 1000000.00 T= 12397.215 K progress 3.4 35 T -2731806.05 -2136440.38 -1895365.67 1300000.00 T= 12367.805 K progress 3.5 36 R -2648122.98 -2152404.46 -1895718.52 1400000.00 T= 12353.1 K progress 3.6 37 R -2652516.57 -2153516.92 -1898999.65 1400000.00 T= 12323.69 K progress 3.7 38 R -2662252.93 -2165332.33 -1896920.60 1400000.00 T= 12235.46 K progress 3.8 39 R -2634677.53 -2151931.26 -1882746.27 1400000.00 T= 12176.64 K progress 3.9 40 T -2913727.81 -2205653.67 -2008074.13 1300000.00 T= 12161.935 K progress 4.0 41 T -3009287.79 -2140617.23 -1868670.56 1000000.00 T= 12147.23 K progress 4.1 42 T -2976307.08 -2337880.54 -2038426.54 1400000.00 T= 12117.82 K progress 4.2 43 R -3260210.44 -2338572.12 -2021638.31 1100000.00 T= 12073.705 K progress 4.3 44 R -3391745.97 -2399048.88 -2092697.09 1100000.00 T= 12014.885 K progress 4.4 45 R -3542450.87 -2422750.46 -2119700.41 1000000.00 T= 11970.77 K progress 4.5 46 R -3534919.05 -2428439.84 -2106479.22 1000000.00 T= 11926.655 K progress 4.6 47 R -3366259.19 -2677929.36 -2288329.83 1600000.00 T= 11853.13 K progress 4.7 48 R -3363250.35 -2673892.03 -2289358.32 1600000.00 T= 11823.72 K progress 4.8 49 R -3196905.21 -2581789.09 -2215116.12 1600000.00 T= 11588.44 K progress 4.9 50 R -3196663.96 -2581547.84 -2215116.12 1600000.00 T= 11573.735 K progress 5.0 51 R -3181770.36 -2573538.02 -2208232.34 1600000.00 T= 11470.8 K progress 5.1 52 T -3073869.22 -2493058.98 -2180810.24 1600000.00 T= 11367.865 K progress 5.2 53 R -3070873.32 -2490012.50 -2180860.82 1600000.00 T= 11353.16 K progress 5.3 54 R -3083508.61 -2462758.20 -2120750.40 1500000.00 T= 11309.045 K progress 5.4 55 T -3084307.01 -2517940.47 -2166366.54 1600000.00 T= 11294.34 K progress 5.5 56 T -3436769.37 -2523936.68 -2212832.69 1300000.00 T= 11279.635 K progress 5.6 57 R -3381751.17 -2548362.20 -2233388.97 1400000.00 T= 11250.225 K progress 5.7 58 T -3372357.27 -2467038.83 -2205318.44 1300000.00 T= 11235.52 K progress 5.8 59 R -3431416.95 -2522431.97 -2208984.97 1300000.00 T= 11220.815 K progress 5.9 60 T -3344557.44 -2508748.95 -2235808.49 1400000.00 T= 11191.405 K progress 6.0 61 R -3200874.91 -2449862.81 -2151012.10 1400000.00 T= 11117.88 K progress 6.1 62 R -3283907.19 -2480706.06 -2203201.13 1400000.00 T= 11103.175 K progress 6.2 63 R -3314348.54 -2482295.17 -2132053.37 1300000.00 T= 11088.47 K progress 6.3 64 R -3307253.86 -2482138.29 -2125115.57 1300000.00 T= 11059.06 K progress 6.4 65 R -3350824.85 -2495643.72 -2155181.13 1300000.00 T= 10970.83 K progress 6.5 66 R -3340988.81 -2482673.43 -2158315.38 1300000.00 T= 10956.125 K progress 6.6 67 R -3352769.06 -2311635.16 -2041133.89 1000000.00 T= 10926.715 K progress 6.7 68 R -3372918.26 -2329442.80 -2043475.46 1000000.00 T= 10809.075 K progress 6.8 69 R -3426380.04 -2348009.12 -2078370.92 1000000.00 T= 10662.025 K progress 6.9 70 R -3319793.95 -2304087.61 -2015706.34 1000000.00 T= 10588.5 K progress 7.0 71 R -3343921.92 -2309101.96 -2034819.96 1000000.00 T= 10500.27 K progress 7.1 72 R -3348213.07 -2316952.38 -2031260.69 1000000.00 T= 10426.745 K progress 7.2 73 R -3254614.19 -2266577.93 -1988036.27 1000000.00 T= 10323.81 K progress 7.3 74 R -3349616.76 -2318356.06 -2031260.69 1000000.00 T= 10309.105 K progress 7.4 75 R -3211734.64 -2486068.05 -2125666.59 1400000.00 T= 10264.99 K progress 7.5 76 R -3264754.15 -2456883.91 -2107870.23 1300000.00 T= 10235.58 K progress 7.6 77 T -3153505.43 -2246787.03 -2006718.40 1100000.00 T= 10206.17 K progress 7.7 78 R -3278047.67 -2282558.26 -1995489.41 1000000.00 T= 10059.12 K progress 7.8 79 T -3212365.92 -2260241.92 -1952123.99 1000000.00 T= 10044.415 K progress 7.9 80 T -3360615.64 -2270734.44 -1989881.20 900000.00 T= 10029.71 K progress 8.0 81 R -3308149.11 -2188568.22 -1919580.89 800000.00 T= 10000.3 K progress 8.1 82 R -3308149.11 -2188568.22 -1919580.89 800000.00 T= 9985.595 K progress 8.2 83 R -3320454.31 -2196148.86 -1924305.45 800000.00 T= 9926.775 K progress 8.3 84 T -3326751.26 -2186128.21 -1940623.05 800000.00 T= 9897.365 K progress 8.4 85 R -3254483.27 -2377814.70 -2076668.58 1200000.00 T= 9809.135 K progress 8.5 86 T -3370851.19 -2254277.79 -2016573.40 900000.00 T= 9765.02 K progress 8.6 87 R -3530943.42 -2243306.16 -1987637.26 700000.00 T= 9750.315 K progress 8.7 88 R -3824124.94 -2324670.49 -2099454.44 600000.00 T= 9720.905 K progress 8.8 89 R -3824124.94 -2324670.49 -2099454.44 600000.00 T= 9529.74 K progress 8.9 90 R -3758974.39 -2310350.44 -2048623.95 600000.00 T= 9470.92 K progress 9.0 91 R -3820864.64 -2336959.09 -2083905.56 600000.00 T= 9456.215 K progress 9.1 92 R -3819160.18 -2333250.77 -2085909.41 600000.00 T= 8588.62 K progress 9.2 93 R -3791310.64 -2319108.33 -2072202.31 600000.00 T= 7500.45 K progress 9.3 94 R -3787290.33 -2312487.83 -2074802.51 600000.00 T= 7338.695 K progress 9.4 95 R -3643185.43 -2374262.03 -2168923.40 900000.00 T= 7294.58 K progress 9.5 96 R -3554764.51 -2295645.04 -2059119.47 800000.00 T= 7235.76 K progress 9.6 97 T -3422455.09 -2292395.41 -2030059.68 900000.00 T= 7206.35 K progress 9.7 98 R -3271429.66 -2254133.90 -2017295.76 1000000.00 T= 7103.415 K progress 9.8 99 R -3166222.21 -2258919.35 -2007302.86 1100000.00 T= 7088.71 K progress 9.9 100 R -3597268.67 -2219169.82 -1978098.85 600000.00 T= 7029.89 K progress 10.0 101 T -3473620.29 -2144095.74 -1929524.55 600000.00 T= 6941.66 K progress 10.1 102 R -3506321.73 -2144560.71 -1961761.02 600000.00 T= 6868.135 K progress 10.2 103 T -3446105.07 -2125577.25 -1920527.82 600000.00 T= 6647.56 K progress 10.3 104 R -3463366.34 -2134320.74 -1929045.60 600000.00 T= 6603.445 K progress 10.4 105 R -3482016.28 -2146926.60 -1935089.68 600000.00 T= 6588.74 K progress 10.5 106 T -3605367.68 -2243440.85 -1961926.84 600000.00 T= 6574.035 K progress 10.6 107 T -3525575.06 -2258834.26 -1966740.80 700000.00 T= 6529.92 K progress 10.7 108 R -3555499.00 -2273051.37 -1982447.63 700000.00 T= 6485.805 K progress 10.8 109 T -3520774.50 -2246946.66 -1973827.84 700000.00 T= 6471.1 K progress 10.9 110 R -3521250.15 -2246394.64 -1974855.51 700000.00 T= 6353.46 K progress 11.0 111 R -3523234.35 -2246735.90 -1976498.45 700000.00 T= 6279.935 K progress 11.1 112 T -3587251.10 -2269088.16 -2018162.94 700000.00 T= 5765.26 K progress 11.2 113 T -3608480.67 -2300839.46 -2007641.21 700000.00 T= 5691.735 K progress 11.3 114 R -3778021.35 -2329777.55 -2048243.80 600000.00 T= 5677.03 K progress 11.4 115 R -3794400.81 -2335765.62 -2058635.20 600000.00 T= 4471.22 K progress 11.5 116 R -3777135.15 -2331003.81 -2046131.34 600000.00 T= 4015.365 K progress 11.6 117 R -3786919.86 -2339710.95 -2047208.91 600000.00 T= 2721.325 K progress 11.7 118 R -3777260.86 -2328245.79 -2049015.07 600000.00 T= 2236.06 K progress 11.8 119 R -3800724.00 -2345745.47 -2054978.53 600000.00 T= 1927.255 K progress 11.9 120 R -3790532.37 -2340191.30 -2050341.07 600000.00 T= 1515.515 K progress 12.0 121 R -3809029.13 -2344805.87 -2064223.26 600000.00 T= 1339.055 K progress 12.1 Save no big msg save short traj msg save best.pdb msg save plot e_step.png start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_6801/prot-na_6801.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_6801/prot-na_6801.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue U1 in the chain B has not P atom Missed atom CG in the PRO 2 Missed atom CD in the PRO 2 Missed atom CG in the MET 6 Missed atom SD in the MET 6 Missed atom CE in the MET 6 Missed atom OG in the SER 7 Missed atom OG in the SER 8 Missed atom CG in the GLU 9 Missed atom CD in the GLU 9 Missed atom OE1 in the GLU 9 Missed atom OE2 in the GLU 9 Missed atom CG in the GLU 11 Missed atom CD in the GLU 11 Missed atom OE1 in the GLU 11 Missed atom OE2 in the GLU 11 Missed atom OG1 in the THR 12 Missed atom CG2 in the THR 12 Missed atom CG in the GLN 13 Missed atom CD in the GLN 13 Missed atom OE1 in the GLN 13 Missed atom NE2 in the GLN 13 Missed atom CG in the GLN 14 Missed atom CD in the GLN 14 Missed atom OE1 in the GLN 14 Missed atom NE2 in the GLN 14 Missed atom CG in the PRO 15 Missed atom CD in the PRO 15 Missed atom CG in the PRO 16 Missed atom CD in the PRO 16 Missed atom CG in the PRO 19 Missed atom CD in the PRO 19 Missed atom CG in the PRO 20 Missed atom CD in the PRO 20 Missed atom CG in the PRO 23 Missed atom CD in the PRO 23 Missed atom CG in the LEU 25 Missed atom CD1 in the LEU 25 Missed atom CD2 in the LEU 25 Missed atom OG in the SER 26 Missed atom CG in the ASP 29 Missed atom OD1 in the ASP 29 Missed atom OD2 in the ASP 29 Missed atom OG1 in the THR 30 Missed atom CG2 in the THR 30 Missed atom CG in the LYS 31 Missed atom CD in the LYS 31 Missed atom CE in the LYS 31 Missed atom NZ in the LYS 31 Missed atom CG in the PRO 32 Missed atom CD in the PRO 32 Missed atom OG1 in the THR 34 Missed atom CG2 in the THR 34 Missed atom OG1 in the THR 35 Missed atom CG2 in the THR 35 Missed atom OG in the SER 37 Missed atom OG in the SER 41 Missed atom CG in the PRO 44 Missed atom CD in the PRO 44 Missed atom CG in the LEU 47 Missed atom CD1 in the LEU 47 Missed atom CD2 in the LEU 47 Missed atom OG1 in the THR 48 Missed atom CG2 in the THR 48 Missed atom OG in the SER 49 Missed atom CG in the PRO 52 Missed atom CD in the PRO 52 Missed atom CG in the ASP 56 Missed atom OD1 in the ASP 56 Missed atom OD2 in the ASP 56 Missed atom CG in the LYS 57 Missed atom CD in the LYS 57 Missed atom CE in the LYS 57 Missed atom NZ in the LYS 57 Missed atom CG in the LYS 58 Missed atom CD in the LYS 58 Missed atom CE in the LYS 58 Missed atom NZ in the LYS 58 Missed atom CG1 in the VAL 59 Missed atom CG2 in the VAL 59 Missed atom CG1 in the ILE 60 Missed atom CG2 in the ILE 60 Missed atom CD1 in the ILE 60 Missed atom OG1 in the THR 62 Missed atom CG2 in the THR 62 Missed atom CG in the LYS 63 Missed atom CD in the LYS 63 Missed atom CE in the LYS 63 Missed atom NZ in the LYS 63 Missed atom CG1 in the VAL 64 Missed atom CG2 in the VAL 64 Missed atom CG in the LEU 65 Missed atom CD1 in the LEU 65 Missed atom CD2 in the LEU 65 Missed atom OG1 in the THR 67 Missed atom CG2 in the THR 67 Missed atom CG1 in the VAL 68 Missed atom CG2 in the VAL 68 Missed atom CG in the LYS 69 Missed atom CD in the LYS 69 Missed atom CE in the LYS 69 Missed atom NZ in the LYS 69 Missed atom CG in the TRP 70 Missed atom CD1 in the TRP 70 Missed atom CD2 in the TRP 70 Missed atom NE1 in the TRP 70 Missed atom CE2 in the TRP 70 Missed atom CE3 in the TRP 70 Missed atom CZ2 in the TRP 70 Missed atom CZ3 in the TRP 70 Missed atom CH2 in the TRP 70 Missed atom CG in the PHE 71 Missed atom CD1 in the PHE 71 Missed atom CD2 in the PHE 71 Missed atom CE1 in the PHE 71 Missed atom CE2 in the PHE 71 Missed atom CZ in the PHE 71 Missed atom CG in the ASN 72 Missed atom OD1 in the ASN 72 Missed atom ND2 in the ASN 72 Missed atom CG1 in the VAL 73 Missed atom CG2 in the VAL 73 Missed atom CG in the ARG 74 Missed atom CD in the ARG 74 Missed atom NE in the ARG 74 Missed atom CZ in the ARG 74 Missed atom NH1 in the ARG 74 Missed atom NH2 in the ARG 74 Missed atom CG in the ASN 75 Missed atom OD1 in the ASN 75 Missed atom ND2 in the ASN 75 Missed atom CG in the TYR 77 Missed atom CD1 in the TYR 77 Missed atom CD2 in the TYR 77 Missed atom CE1 in the TYR 77 Missed atom CE2 in the TYR 77 Missed atom CZ in the TYR 77 Missed atom OH in the TYR 77 Missed atom CG in the PHE 79 Missed atom CD1 in the PHE 79 Missed atom CD2 in the PHE 79 Missed atom CE1 in the PHE 79 Missed atom CE2 in the PHE 79 Missed atom CZ in the PHE 79 Missed atom CG1 in the ILE 80 Missed atom CG2 in the ILE 80 Missed atom CD1 in the ILE 80 Missed atom CG in the ASN 81 Missed atom OD1 in the ASN 81 Missed atom ND2 in the ASN 81 Missed atom CG in the ARG 82 Missed atom CD in the ARG 82 Missed atom NE in the ARG 82 Missed atom CZ in the ARG 82 Missed atom NH1 in the ARG 82 Missed atom NH2 in the ARG 82 Missed atom CG in the ASN 83 Missed atom OD1 in the ASN 83 Missed atom ND2 in the ASN 83 Missed atom CG in the ASP 84 Missed atom OD1 in the ASP 84 Missed atom OD2 in the ASP 84 Missed atom OG1 in the THR 85 Missed atom CG2 in the THR 85 Missed atom CG in the LYS 86 Missed atom CD in the LYS 86 Missed atom CE in the LYS 86 Missed atom NZ in the LYS 86 Missed atom CG in the GLU 87 Missed atom CD in the GLU 87 Missed atom OE1 in the GLU 87 Missed atom OE2 in the GLU 87 Missed atom CG in the ASP 88 Missed atom OD1 in the ASP 88 Missed atom OD2 in the ASP 88 Missed atom CG1 in the VAL 89 Missed atom CG2 in the VAL 89 Missed atom CG in the PHE 90 Missed atom CD1 in the PHE 90 Missed atom CD2 in the PHE 90 Missed atom CE1 in the PHE 90 Missed atom CE2 in the PHE 90 Missed atom CZ in the PHE 90 Missed atom CG1 in the VAL 91 Missed atom CG2 in the VAL 91 Missed atom CG in the HIS 92 Missed atom ND1 in the HIS 92 Missed atom CD2 in the HIS 92 Missed atom CE1 in the HIS 92 Missed atom NE2 in the HIS 92 Missed atom CG in the GLN 93 Missed atom CD in the GLN 93 Missed atom OE1 in the GLN 93 Missed atom NE2 in the GLN 93 Missed atom OG1 in the THR 94 Missed atom CG2 in the THR 94 Missed atom CG1 in the ILE 96 Missed atom CG2 in the ILE 96 Missed atom CD1 in the ILE 96 Missed atom CG in the LYS 97 Missed atom CD in the LYS 97 Missed atom CE in the LYS 97 Missed atom NZ in the LYS 97 Missed atom CG in the LYS 98 Missed atom CD in the LYS 98 Missed atom CE in the LYS 98 Missed atom NZ in the LYS 98 Missed atom CG in the ASN 99 Missed atom OD1 in the ASN 99 Missed atom ND2 in the ASN 99 Missed atom CG in the ASN 100 Missed atom OD1 in the ASN 100 Missed atom ND2 in the ASN 100 Missed atom CG in the PRO 101 Missed atom CD in the PRO 101 Missed atom CG in the ARG 102 Missed atom CD in the ARG 102 Missed atom NE in the ARG 102 Missed atom CZ in the ARG 102 Missed atom NH1 in the ARG 102 Missed atom NH2 in the ARG 102 Missed atom CG in the LYS 103 Missed atom CD in the LYS 103 Missed atom CE in the LYS 103 Missed atom NZ in the LYS 103 Missed atom CG in the TYR 104 Missed atom CD1 in the TYR 104 Missed atom CD2 in the TYR 104 Missed atom CE1 in the TYR 104 Missed atom CE2 in the TYR 104 Missed atom CZ in the TYR 104 Missed atom OH in the TYR 104 Missed atom CG in the LEU 105 Missed atom CD1 in the LEU 105 Missed atom CD2 in the LEU 105 Missed atom CG in the ARG 106 Missed atom CD in the ARG 106 Missed atom NE in the ARG 106 Missed atom CZ in the ARG 106 Missed atom NH1 in the ARG 106 Missed atom NH2 in the ARG 106 Missed atom OG in the SER 107 Missed atom CG1 in the VAL 108 Missed atom CG2 in the VAL 108 Missed atom CG in the ASP 110 Missed atom OD1 in the ASP 110 Missed atom OD2 in the ASP 110 Missed atom CG in the GLU 112 Missed atom CD in the GLU 112 Missed atom OE1 in the GLU 112 Missed atom OE2 in the GLU 112 Missed atom OG1 in the THR 113 Missed atom CG2 in the THR 113 Missed atom CG1 in the VAL 114 Missed atom CG2 in the VAL 114 Missed atom CG in the GLU 115 Missed atom CD in the GLU 115 Missed atom OE1 in the GLU 115 Missed atom OE2 in the GLU 115 Missed atom CG in the PHE 116 Missed atom CD1 in the PHE 116 Missed atom CD2 in the PHE 116 Missed atom CE1 in the PHE 116 Missed atom CE2 in the PHE 116 Missed atom CZ in the PHE 116 Missed atom CG in the ASP 117 Missed atom OD1 in the ASP 117 Missed atom OD2 in the ASP 117 Missed atom CG1 in the VAL 118 Missed atom CG2 in the VAL 118 Missed atom CG1 in the VAL 119 Missed atom CG2 in the VAL 119 Missed atom CG in the GLU 120 Missed atom CD in the GLU 120 Missed atom OE1 in the GLU 120 Missed atom OE2 in the GLU 120 Missed atom CG in the GLU 122 Missed atom CD in the GLU 122 Missed atom OE1 in the GLU 122 Missed atom OE2 in the GLU 122 Missed atom CG in the LYS 123 Missed atom CD in the LYS 123 Missed atom CE in the LYS 123 Missed atom NZ in the LYS 123 Missed atom CG in the GLU 126 Missed atom CD in the GLU 126 Missed atom OE1 in the GLU 126 Missed atom OE2 in the GLU 126 Missed atom CG in the ASN 129 Missed atom OD1 in the ASN 129 Missed atom ND2 in the ASN 129 Missed atom CG1 in the VAL 130 Missed atom CG2 in the VAL 130 Missed atom OG1 in the THR 131 Missed atom CG2 in the THR 131 Missed atom CG in the PRO 133 Missed atom CD in the PRO 133 Missed atom CG1 in the VAL 136 Missed atom CG2 in the VAL 136 Missed atom CG in the PRO 137 Missed atom CD in the PRO 137 Missed atom CG1 in the VAL 138 Missed atom CG2 in the VAL 138 Missed atom CG in the GLN 139 Missed atom CD in the GLN 139 Missed atom OE1 in the GLN 139 Missed atom NE2 in the GLN 139 Missed atom OG in the SER 141 Missed atom CG in the LYS 142 Missed atom CD in the LYS 142 Missed atom CE in the LYS 142 Missed atom NZ in the LYS 142 Missed atom CG in the TYR 143 Missed atom CD1 in the TYR 143 Missed atom CD2 in the TYR 143 Missed atom CE1 in the TYR 143 Missed atom CE2 in the TYR 143 Missed atom CZ in the TYR 143 Missed atom OH in the TYR 143 Missed atom CG in the ASP 146 Missed atom OD1 in the ASP 146 Missed atom OD2 in the ASP 146 Missed atom CG in the ARG 147 Missed atom CD in the ARG 147 Missed atom NE in the ARG 147 Missed atom CZ in the ARG 147 Missed atom NH1 in the ARG 147 Missed atom NH2 in the ARG 147 Missed atom CG in the ASN 148 Missed atom OD1 in the ASN 148 Missed atom ND2 in the ASN 148 Missed atom CG in the HIS 149 Missed atom ND1 in the HIS 149 Missed atom CD2 in the HIS 149 Missed atom CE1 in the HIS 149 Missed atom NE2 in the HIS 149 Missed atom CG in the TYR 150 Missed atom CD1 in the TYR 150 Missed atom CD2 in the TYR 150 Missed atom CE1 in the TYR 150 Missed atom CE2 in the TYR 150 Missed atom CZ in the TYR 150 Missed atom OH in the TYR 150 Missed atom CG in the ARG 151 Missed atom CD in the ARG 151 Missed atom NE in the ARG 151 Missed atom CZ in the ARG 151 Missed atom NH1 in the ARG 151 Missed atom NH2 in the ARG 151 Missed atom CG in the ARG 152 Missed atom CD in the ARG 152 Missed atom NE in the ARG 152 Missed atom CZ in the ARG 152 Missed atom NH1 in the ARG 152 Missed atom NH2 in the ARG 152 Missed atom CG in the TYR 153 Missed atom CD1 in the TYR 153 Missed atom CD2 in the TYR 153 Missed atom CE1 in the TYR 153 Missed atom CE2 in the TYR 153 Missed atom CZ in the TYR 153 Missed atom OH in the TYR 153 Missed atom CG in the PRO 154 Missed atom CD in the PRO 154 Missed atom CG in the ARG 155 Missed atom CD in the ARG 155 Missed atom NE in the ARG 155 Missed atom CZ in the ARG 155 Missed atom NH1 in the ARG 155 Missed atom NH2 in the ARG 155 Missed atom CG in the ARG 156 Missed atom CD in the ARG 156 Missed atom NE in the ARG 156 Missed atom CZ in the ARG 156 Missed atom NH1 in the ARG 156 Missed atom NH2 in the ARG 156 Missed atom CG in the ARG 157 Missed atom CD in the ARG 157 Missed atom NE in the ARG 157 Missed atom CZ in the ARG 157 Missed atom NH1 in the ARG 157 Missed atom NH2 in the ARG 157 Missed atom CG in the PRO 159 Missed atom CD in the PRO 159 Missed atom CG in the PRO 160 Missed atom CD in the PRO 160 Missed atom CG in the ARG 161 Missed atom CD in the ARG 161 Missed atom NE in the ARG 161 Missed atom CZ in the ARG 161 Missed atom NH1 in the ARG 161 Missed atom NH2 in the ARG 161 Missed atom CG in the ASN 162 Missed atom OD1 in the ASN 162 Missed atom ND2 in the ASN 162 Missed atom CG in the TYR 163 Missed atom CD1 in the TYR 163 Missed atom CD2 in the TYR 163 Missed atom CE1 in the TYR 163 Missed atom CE2 in the TYR 163 Missed atom CZ in the TYR 163 Missed atom OH in the TYR 163 Missed atom CG in the GLN 164 Missed atom CD in the GLN 164 Missed atom OE1 in the GLN 164 Missed atom NE2 in the GLN 164 Missed atom CG in the GLN 165 Missed atom CD in the GLN 165 Missed atom OE1 in the GLN 165 Missed atom NE2 in the GLN 165 Missed atom CG in the ASN 166 Missed atom OD1 in the ASN 166 Missed atom ND2 in the ASN 166 Missed atom CG in the TYR 167 Missed atom CD1 in the TYR 167 Missed atom CD2 in the TYR 167 Missed atom CE1 in the TYR 167 Missed atom CE2 in the TYR 167 Missed atom CZ in the TYR 167 Missed atom OH in the TYR 167 Missed atom CG in the GLN 168 Missed atom CD in the GLN 168 Missed atom OE1 in the GLN 168 Missed atom NE2 in the GLN 168 Missed atom CG in the ASN 169 Missed atom OD1 in the ASN 169 Missed atom ND2 in the ASN 169 Missed atom OG in the SER 170 Missed atom CG in the GLU 171 Missed atom CD in the GLU 171 Missed atom OE1 in the GLU 171 Missed atom OE2 in the GLU 171 Missed atom OG in the SER 172 Missed atom CG in the GLU 174 Missed atom CD in the GLU 174 Missed atom OE1 in the GLU 174 Missed atom OE2 in the GLU 174 Missed atom CG in the LYS 175 Missed atom CD in the LYS 175 Missed atom CE in the LYS 175 Missed atom NZ in the LYS 175 Missed atom CG in the ASN 176 Missed atom OD1 in the ASN 176 Missed atom ND2 in the ASN 176 Missed atom CG in the GLU 177 Missed atom CD in the GLU 177 Missed atom OE1 in the GLU 177 Missed atom OE2 in the GLU 177 Missed atom OG in the SER 179 Missed atom CG in the GLU 180 Missed atom CD in the GLU 180 Missed atom OE1 in the GLU 180 Missed atom OE2 in the GLU 180 Missed atom OG in the SER 181 Missed atom CG in the PRO 183 Missed atom CD in the PRO 183 Missed atom CG in the GLU 184 Missed atom CD in the GLU 184 Missed atom OE1 in the GLU 184 Missed atom OE2 in the GLU 184 Missed atom CG in the GLN 186 Missed atom CD in the GLN 186 Missed atom OE1 in the GLN 186 Missed atom NE2 in the GLN 186 Missed atom CG in the GLN 188 Missed atom CD in the GLN 188 Missed atom OE1 in the GLN 188 Missed atom NE2 in the GLN 188 Missed atom CG in the GLN 189 Missed atom CD in the GLN 189 Missed atom OE1 in the GLN 189 Missed atom NE2 in the GLN 189 Missed atom CG in the ARG 190 Missed atom CD in the ARG 190 Missed atom NE in the ARG 190 Missed atom CZ in the ARG 190 Missed atom NH1 in the ARG 190 Missed atom NH2 in the ARG 190 Missed atom CG in the ARG 191 Missed atom CD in the ARG 191 Missed atom NE in the ARG 191 Missed atom CZ in the ARG 191 Missed atom NH1 in the ARG 191 Missed atom NH2 in the ARG 191 Missed atom CG in the PRO 192 Missed atom CD in the PRO 192 Missed atom CG in the TYR 193 Missed atom CD1 in the TYR 193 Missed atom CD2 in the TYR 193 Missed atom CE1 in the TYR 193 Missed atom CE2 in the TYR 193 Missed atom CZ in the TYR 193 Missed atom OH in the TYR 193 Missed atom CG in the ARG 194 Missed atom CD in the ARG 194 Missed atom NE in the ARG 194 Missed atom CZ in the ARG 194 Missed atom NH1 in the ARG 194 Missed atom NH2 in the ARG 194 Missed atom CG in the ARG 195 Missed atom CD in the ARG 195 Missed atom NE in the ARG 195 Missed atom CZ in the ARG 195 Missed atom NH1 in the ARG 195 Missed atom NH2 in the ARG 195 Missed atom CG in the ARG 196 Missed atom CD in the ARG 196 Missed atom NE in the ARG 196 Missed atom CZ in the ARG 196 Missed atom NH1 in the ARG 196 Missed atom NH2 in the ARG 196 Missed atom CG in the ARG 197 Missed atom CD in the ARG 197 Missed atom NE in the ARG 197 Missed atom CZ in the ARG 197 Missed atom NH1 in the ARG 197 Missed atom NH2 in the ARG 197 Missed atom CG in the PHE 198 Missed atom CD1 in the PHE 198 Missed atom CD2 in the PHE 198 Missed atom CE1 in the PHE 198 Missed atom CE2 in the PHE 198 Missed atom CZ in the PHE 198 Missed atom CG in the PRO 199 Missed atom CD in the PRO 199 Missed atom CG in the PRO 200 Missed atom CD in the PRO 200 Missed atom CG in the TYR 201 Missed atom CD1 in the TYR 201 Missed atom CD2 in the TYR 201 Missed atom CE1 in the TYR 201 Missed atom CE2 in the TYR 201 Missed atom CZ in the TYR 201 Missed atom OH in the TYR 201 Missed atom CG in the TYR 202 Missed atom CD1 in the TYR 202 Missed atom CD2 in the TYR 202 Missed atom CE1 in the TYR 202 Missed atom CE2 in the TYR 202 Missed atom CZ in the TYR 202 Missed atom OH in the TYR 202 Missed atom CG in the MET 203 Missed atom SD in the MET 203 Missed atom CE in the MET 203 Missed atom CG in the ARG 204 Missed atom CD in the ARG 204 Missed atom NE in the ARG 204 Missed atom CZ in the ARG 204 Missed atom NH1 in the ARG 204 Missed atom NH2 in the ARG 204 Missed atom CG in the ARG 205 Missed atom CD in the ARG 205 Missed atom NE in the ARG 205 Missed atom CZ in the ARG 205 Missed atom NH1 in the ARG 205 Missed atom NH2 in the ARG 205 Missed atom CG in the PRO 206 Missed atom CD in the PRO 206 Missed atom CG in the TYR 207 Missed atom CD1 in the TYR 207 Missed atom CD2 in the TYR 207 Missed atom CE1 in the TYR 207 Missed atom CE2 in the TYR 207 Missed atom CZ in the TYR 207 Missed atom OH in the TYR 207 Missed atom CG in the ARG 209 Missed atom CD in the ARG 209 Missed atom NE in the ARG 209 Missed atom CZ in the ARG 209 Missed atom NH1 in the ARG 209 Missed atom NH2 in the ARG 209 Missed atom CG in the ARG 210 Missed atom CD in the ARG 210 Missed atom NE in the ARG 210 Missed atom CZ in the ARG 210 Missed atom NH1 in the ARG 210 Missed atom NH2 in the ARG 210 Missed atom CG in the PRO 211 Missed atom CD in the PRO 211 Missed atom CG in the GLN 212 Missed atom CD in the GLN 212 Missed atom OE1 in the GLN 212 Missed atom NE2 in the GLN 212 Missed atom CG in the TYR 213 Missed atom CD1 in the TYR 213 Missed atom CD2 in the TYR 213 Missed atom CE1 in the TYR 213 Missed atom CE2 in the TYR 213 Missed atom CZ in the TYR 213 Missed atom OH in the TYR 213 Missed atom OG in the SER 214 Missed atom CG in the ASN 215 Missed atom OD1 in the ASN 215 Missed atom ND2 in the ASN 215 Missed atom CG in the PRO 216 Missed atom CD in the PRO 216 Missed atom CG in the PRO 217 Missed atom CD in the PRO 217 Missed atom CG1 in the VAL 218 Missed atom CG2 in the VAL 218 Missed atom CG in the GLN 219 Missed atom CD in the GLN 219 Missed atom OE1 in the GLN 219 Missed atom NE2 in the GLN 219 Missed atom CG in the GLU 221 Missed atom CD in the GLU 221 Missed atom OE1 in the GLU 221 Missed atom OE2 in the GLU 221 Missed atom CG1 in the VAL 222 Missed atom CG2 in the VAL 222 Missed atom CG in the MET 223 Missed atom SD in the MET 223 Missed atom CE in the MET 223 Missed atom CG in the GLU 224 Missed atom CD in the GLU 224 Missed atom OE1 in the GLU 224 Missed atom OE2 in the GLU 224 Missed atom CG in the ASP 227 Missed atom OD1 in the ASP 227 Missed atom OD2 in the ASP 227 Missed atom CG in the ASN 228 Missed atom OD1 in the ASN 228 Missed atom ND2 in the ASN 228 Missed atom CG in the GLN 229 Missed atom CD in the GLN 229 Missed atom OE1 in the GLN 229 Missed atom NE2 in the GLN 229 Missed atom CG in the GLU 233 Missed atom CD in the GLU 233 Missed atom OE1 in the GLU 233 Missed atom OE2 in the GLU 233 Missed atom CG in the GLN 234 Missed atom CD in the GLN 234 Missed atom OE1 in the GLN 234 Missed atom NE2 in the GLN 234 Missed atom CG in the ARG 236 Missed atom CD in the ARG 236 Missed atom NE in the ARG 236 Missed atom CZ in the ARG 236 Missed atom NH1 in the ARG 236 Missed atom NH2 in the ARG 236 Missed atom CG in the PRO 237 Missed atom CD in the PRO 237 Missed atom CG1 in the VAL 238 Missed atom CG2 in the VAL 238 Missed atom CG in the ARG 239 Missed atom CD in the ARG 239 Missed atom NE in the ARG 239 Missed atom CZ in the ARG 239 Missed atom NH1 in the ARG 239 Missed atom NH2 in the ARG 239 Missed atom CG in the GLN 240 Missed atom CD in the GLN 240 Missed atom OE1 in the GLN 240 Missed atom NE2 in the GLN 240 Missed atom CG in the ASN 241 Missed atom OD1 in the ASN 241 Missed atom ND2 in the ASN 241 Missed atom CG in the MET 242 Missed atom SD in the MET 242 Missed atom CE in the MET 242 Missed atom CG in the TYR 243 Missed atom CD1 in the TYR 243 Missed atom CD2 in the TYR 243 Missed atom CE1 in the TYR 243 Missed atom CE2 in the TYR 243 Missed atom CZ in the TYR 243 Missed atom OH in the TYR 243 Missed atom CG in the ARG 244 Missed atom CD in the ARG 244 Missed atom NE in the ARG 244 Missed atom CZ in the ARG 244 Missed atom NH1 in the ARG 244 Missed atom NH2 in the ARG 244 Missed atom CG in the TYR 246 Missed atom CD1 in the TYR 246 Missed atom CD2 in the TYR 246 Missed atom CE1 in the TYR 246 Missed atom CE2 in the TYR 246 Missed atom CZ in the TYR 246 Missed atom OH in the TYR 246 Missed atom CG in the ARG 247 Missed atom CD in the ARG 247 Missed atom NE in the ARG 247 Missed atom CZ in the ARG 247 Missed atom NH1 in the ARG 247 Missed atom NH2 in the ARG 247 Missed atom CG in the PRO 248 Missed atom CD in the PRO 248 Missed atom CG in the ARG 249 Missed atom CD in the ARG 249 Missed atom NE in the ARG 249 Missed atom CZ in the ARG 249 Missed atom NH1 in the ARG 249 Missed atom NH2 in the ARG 249 Missed atom CG in the PHE 250 Missed atom CD1 in the PHE 250 Missed atom CD2 in the PHE 250 Missed atom CE1 in the PHE 250 Missed atom CE2 in the PHE 250 Missed atom CZ in the PHE 250 Missed atom CG in the ARG 251 Missed atom CD in the ARG 251 Missed atom NE in the ARG 251 Missed atom CZ in the ARG 251 Missed atom NH1 in the ARG 251 Missed atom NH2 in the ARG 251 Missed atom CG in the ARG 252 Missed atom CD in the ARG 252 Missed atom NE in the ARG 252 Missed atom CZ in the ARG 252 Missed atom NH1 in the ARG 252 Missed atom NH2 in the ARG 252 Missed atom CG in the PRO 254 Missed atom CD in the PRO 254 Missed atom CG in the PRO 255 Missed atom CD in the PRO 255 Missed atom CG in the ARG 256 Missed atom CD in the ARG 256 Missed atom NE in the ARG 256 Missed atom CZ in the ARG 256 Missed atom NH1 in the ARG 256 Missed atom NH2 in the ARG 256 Missed atom CG in the GLN 257 Missed atom CD in the GLN 257 Missed atom OE1 in the GLN 257 Missed atom NE2 in the GLN 257 Missed atom CG in the ARG 258 Missed atom CD in the ARG 258 Missed atom NE in the ARG 258 Missed atom CZ in the ARG 258 Missed atom NH1 in the ARG 258 Missed atom NH2 in the ARG 258 Missed atom CG in the GLN 259 Missed atom CD in the GLN 259 Missed atom OE1 in the GLN 259 Missed atom NE2 in the GLN 259 Missed atom CG in the PRO 260 Missed atom CD in the PRO 260 Missed atom CG in the ARG 261 Missed atom CD in the ARG 261 Missed atom NE in the ARG 261 Missed atom CZ in the ARG 261 Missed atom NH1 in the ARG 261 Missed atom NH2 in the ARG 261 Missed atom CG in the GLU 262 Missed atom CD in the GLU 262 Missed atom OE1 in the GLU 262 Missed atom OE2 in the GLU 262 Missed atom CG in the ASP 263 Missed atom OD1 in the ASP 263 Missed atom OD2 in the ASP 263 Missed atom CG in the ASN 265 Missed atom OD1 in the ASN 265 Missed atom ND2 in the ASN 265 Missed atom CG in the GLU 266 Missed atom CD in the GLU 266 Missed atom OE1 in the GLU 266 Missed atom OE2 in the GLU 266 Missed atom CG in the GLU 267 Missed atom CD in the GLU 267 Missed atom OE1 in the GLU 267 Missed atom OE2 in the GLU 267 Missed atom CG in the ASP 268 Missed atom OD1 in the ASP 268 Missed atom OD2 in the ASP 268 Missed atom CG in the LYS 269 Missed atom CD in the LYS 269 Missed atom CE in the LYS 269 Missed atom NZ in the LYS 269 Missed atom CG in the GLU 270 Missed atom CD in the GLU 270 Missed atom OE1 in the GLU 270 Missed atom OE2 in the GLU 270 Missed atom CG in the ASN 271 Missed atom OD1 in the ASN 271 Missed atom ND2 in the ASN 271 Missed atom CG in the GLN 272 Missed atom CD in the GLN 272 Missed atom OE1 in the GLN 272 Missed atom NE2 in the GLN 272 Missed atom CG in the ASP 274 Missed atom OD1 in the ASP 274 Missed atom OD2 in the ASP 274 Missed atom CG in the GLU 275 Missed atom CD in the GLU 275 Missed atom OE1 in the GLU 275 Missed atom OE2 in the GLU 275 Missed atom OG1 in the THR 276 Missed atom CG2 in the THR 276 Missed atom CG in the GLN 277 Missed atom CD in the GLN 277 Missed atom OE1 in the GLN 277 Missed atom NE2 in the GLN 277 Missed atom CG in the GLN 279 Missed atom CD in the GLN 279 Missed atom OE1 in the GLN 279 Missed atom NE2 in the GLN 279 Missed atom CG in the GLN 280 Missed atom CD in the GLN 280 Missed atom OE1 in the GLN 280 Missed atom NE2 in the GLN 280 Missed atom CG in the PRO 281 Missed atom CD in the PRO 281 Missed atom CG in the PRO 282 Missed atom CD in the PRO 282 Missed atom CG in the GLN 283 Missed atom CD in the GLN 283 Missed atom OE1 in the GLN 283 Missed atom NE2 in the GLN 283 Missed atom CG in the ARG 284 Missed atom CD in the ARG 284 Missed atom NE in the ARG 284 Missed atom CZ in the ARG 284 Missed atom NH1 in the ARG 284 Missed atom NH2 in the ARG 284 Missed atom CG in the ARG 285 Missed atom CD in the ARG 285 Missed atom NE in the ARG 285 Missed atom CZ in the ARG 285 Missed atom NH1 in the ARG 285 Missed atom NH2 in the ARG 285 Missed atom CG in the TYR 286 Missed atom CD1 in the TYR 286 Missed atom CD2 in the TYR 286 Missed atom CE1 in the TYR 286 Missed atom CE2 in the TYR 286 Missed atom CZ in the TYR 286 Missed atom OH in the TYR 286 Missed atom CG in the ARG 287 Missed atom CD in the ARG 287 Missed atom NE in the ARG 287 Missed atom CZ in the ARG 287 Missed atom NH1 in the ARG 287 Missed atom NH2 in the ARG 287 Missed atom CG in the ARG 288 Missed atom CD in the ARG 288 Missed atom NE in the ARG 288 Missed atom CZ in the ARG 288 Missed atom NH1 in the ARG 288 Missed atom NH2 in the ARG 288 Missed atom CG in the ASN 289 Missed atom OD1 in the ASN 289 Missed atom ND2 in the ASN 289 Missed atom CG in the PHE 290 Missed atom CD1 in the PHE 290 Missed atom CD2 in the PHE 290 Missed atom CE1 in the PHE 290 Missed atom CE2 in the PHE 290 Missed atom CZ in the PHE 290 Missed atom CG in the ASN 291 Missed atom OD1 in the ASN 291 Missed atom ND2 in the ASN 291 Missed atom CG in the TYR 292 Missed atom CD1 in the TYR 292 Missed atom CD2 in the TYR 292 Missed atom CE1 in the TYR 292 Missed atom CE2 in the TYR 292 Missed atom CZ in the TYR 292 Missed atom OH in the TYR 292 Missed atom CG in the ARG 293 Missed atom CD in the ARG 293 Missed atom NE in the ARG 293 Missed atom CZ in the ARG 293 Missed atom NH1 in the ARG 293 Missed atom NH2 in the ARG 293 Missed atom CG in the ARG 294 Missed atom CD in the ARG 294 Missed atom NE in the ARG 294 Missed atom CZ in the ARG 294 Missed atom NH1 in the ARG 294 Missed atom NH2 in the ARG 294 Missed atom CG in the ARG 295 Missed atom CD in the ARG 295 Missed atom NE in the ARG 295 Missed atom CZ in the ARG 295 Missed atom NH1 in the ARG 295 Missed atom NH2 in the ARG 295 Missed atom CG in the ARG 296 Missed atom CD in the ARG 296 Missed atom NE in the ARG 296 Missed atom CZ in the ARG 296 Missed atom NH1 in the ARG 296 Missed atom NH2 in the ARG 296 Missed atom CG in the PRO 297 Missed atom CD in the PRO 297 Missed atom CG in the GLU 298 Missed atom CD in the GLU 298 Missed atom OE1 in the GLU 298 Missed atom OE2 in the GLU 298 Missed atom CG in the ASN 299 Missed atom OD1 in the ASN 299 Missed atom ND2 in the ASN 299 Missed atom CG in the PRO 300 Missed atom CD in the PRO 300 Missed atom CG in the LYS 301 Missed atom CD in the LYS 301 Missed atom CE in the LYS 301 Missed atom NZ in the LYS 301 Missed atom CG in the PRO 302 Missed atom CD in the PRO 302 Missed atom CG in the GLN 303 Missed atom CD in the GLN 303 Missed atom OE1 in the GLN 303 Missed atom NE2 in the GLN 303 Missed atom CG in the ASP 304 Missed atom OD1 in the ASP 304 Missed atom OD2 in the ASP 304 Missed atom CG in the LYS 306 Missed atom CD in the LYS 306 Missed atom CE in the LYS 306 Missed atom NZ in the LYS 306 Missed atom CG in the GLU 307 Missed atom CD in the GLU 307 Missed atom OE1 in the GLU 307 Missed atom OE2 in the GLU 307 Missed atom OG1 in the THR 308 Missed atom CG2 in the THR 308 Missed atom CG in the LYS 309 Missed atom CD in the LYS 309 Missed atom CE in the LYS 309 Missed atom NZ in the LYS 309 Missed atom CG in the ASP 312 Missed atom OD1 in the ASP 312 Missed atom OD2 in the ASP 312 Missed atom CG in the PRO 313 Missed atom CD in the PRO 313 Missed atom CG in the PRO 314 Missed atom CD in the PRO 314 Missed atom CG in the GLU 316 Missed atom CD in the GLU 316 Missed atom OE1 in the GLU 316 Missed atom OE2 in the GLU 316 Missed atom CG in the ASN 317 Missed atom OD1 in the ASN 317 Missed atom ND2 in the ASN 317 Missed atom OG in the SER 318 Missed atom OG in the SER 319 Missed atom CG in the PRO 321 Missed atom CD in the PRO 321 Missed atom CG in the GLU 322 Missed atom CD in the GLU 322 Missed atom OE1 in the GLU 322 Missed atom OE2 in the GLU 322 Missed atom CG in the GLU 324 Missed atom CD in the GLU 324 Missed atom OE1 in the GLU 324 Missed atom OE2 in the GLU 324 Missed atom CG in the GLN 325 Missed atom CD in the GLN 325 Missed atom OE1 in the GLN 325 Missed atom NE2 in the GLN 325 Missed atom CG in the GLU 329 Missed atom CD in the GLU 329 Missed atom OE1 in the GLU 329 Missed atom OE2 in the GLU 329 Missed atom CG in the PRO 332 Missed atom CD in the PRO 332 Missed atom OG in the SER 334 Missed atom OG in the SER 335 Missed atom OG in the SER 336 Missed atom CG in the ARG 338 Missed atom CD in the ARG 338 Missed atom NE in the ARG 338 Missed atom CZ in the ARG 338 Missed atom NH1 in the ARG 338 Missed atom NH2 in the ARG 338 Missed atom CG in the GLU 339 Missed atom CD in the GLU 339 Missed atom OE1 in the GLU 339 Missed atom OE2 in the GLU 339 Missed atom CG in the ASN 340 Missed atom OD1 in the ASN 340 Missed atom ND2 in the ASN 340 Missed atom CG in the LEU 341 Missed atom CD1 in the LEU 341 Missed atom CD2 in the LEU 341 Missed atom CG in the TYR 342 Missed atom CD1 in the TYR 342 Missed atom CD2 in the TYR 342 Missed atom CE1 in the TYR 342 Missed atom CE2 in the TYR 342 Missed atom CZ in the TYR 342 Missed atom OH in the TYR 342 Missed atom CG in the PHE 343 Missed atom CD1 in the PHE 343 Missed atom CD2 in the PHE 343 Missed atom CE1 in the PHE 343 Missed atom CE2 in the PHE 343 Missed atom CZ in the PHE 343 Missed atom CG in the GLN 344 Missed atom CD in the GLN 344 Missed atom OE1 in the GLN 344 Missed atom NE2 in the GLN 344 0 - 1029176.62 -2589469.30 -2281354.07 5900000.00 1 R -61263.92 -2470880.79 -2190383.13 4600000.00 T= 14970.59 K progress 0.1 2 T 368816.09 -2541834.93 -2289348.98 5200000.00 T= 14882.36 K progress 0.2 3 R -943599.84 -2571430.59 -2272169.25 3900000.00 T= 14867.655 K progress 0.3 4 R -956812.75 -2579462.36 -2277350.39 3900000.00 T= 14705.9 K progress 0.4 5 R -858971.30 -2542281.77 -2216689.53 3900000.00 T= 14661.785 K progress 0.5 6 R -455937.99 -2536121.11 -2219816.89 4300000.00 T= 14647.08 K progress 0.6 7 T -661320.09 -2663626.83 -2297693.26 4300000.00 T= 14602.965 K progress 0.7 8 R -1182262.51 -2603195.69 -2279066.82 3700000.00 T= 14529.44 K progress 0.8 9 T -1140759.35 -2679276.48 -2361482.87 3900000.00 T= 14514.735 K progress 0.9 10 T -994117.25 -2559698.10 -2234419.15 3800000.00 T= 14397.095 K progress 1.0 11 T -805914.82 -2554927.59 -2250987.23 4000000.00 T= 14382.39 K progress 1.1 12 R -509120.59 -2515240.97 -2193879.62 4200000.00 T= 14338.275 K progress 1.2 13 R -305425.38 -2439228.47 -2166196.91 4300000.00 T= 14308.865 K progress 1.3 14 R -265086.66 -2533649.96 -2231436.70 4500000.00 T= 14220.635 K progress 1.4 15 R -241298.73 -2531896.20 -2209402.53 4500000.00 T= 14088.29 K progress 1.5 16 T 68238.43 -2546322.86 -2185438.70 4800000.00 T= 14058.88 K progress 1.6 17 R 61819.75 -2549998.59 -2188181.65 4800000.00 T= 14014.765 K progress 1.7 18 T -315652.54 -2453353.54 -2162299.00 4300000.00 T= 14000.06 K progress 1.8 19 R -319129.70 -2471381.98 -2147747.72 4300000.00 T= 13882.42 K progress 1.9 20 R -347686.91 -2476825.85 -2170861.06 4300000.00 T= 13735.37 K progress 2.0 21 R -364642.09 -2434748.89 -2129893.20 4200000.00 T= 13382.45 K progress 2.1 22 R -341843.08 -2534783.07 -2207060.01 4400000.00 T= 13323.63 K progress 2.2 23 R -405529.59 -2451261.81 -2154267.78 4200000.00 T= 13161.875 K progress 2.3 24 R -381084.51 -2444106.39 -2136978.12 4200000.00 T= 12956.005 K progress 2.4 25 R -364890.17 -2435722.02 -2129168.15 4200000.00 T= 12897.185 K progress 2.5 26 T 268309.45 -2488060.00 -2143630.55 4900000.00 T= 12750.135 K progress 2.6 27 R 114481.08 -2377129.68 -2008389.24 4500000.00 T= 12706.02 K progress 2.7 28 R -177685.93 -2407210.25 -2070475.68 4300000.00 T= 12661.905 K progress 2.8 29 T -240032.93 -2345041.53 -1994991.40 4100000.00 T= 12647.2 K progress 2.9 30 R -529087.35 -2365782.54 -1963304.81 3800000.00 T= 12632.495 K progress 3.0 31 R -236005.40 -2347884.66 -1988120.74 4100000.00 T= 12500.15 K progress 3.1 32 R -235459.17 -2345815.45 -1989643.72 4100000.00 T= 12485.445 K progress 3.2 33 R -222554.57 -2339763.60 -1982790.97 4100000.00 T= 12470.74 K progress 3.3 34 R -600547.50 -2421497.56 -1979049.93 3800000.00 T= 12441.33 K progress 3.4 35 R -600547.50 -2421497.56 -1979049.93 3800000.00 T= 12264.87 K progress 3.5 36 R -538119.39 -2389320.28 -1948799.11 3800000.00 T= 12206.05 K progress 3.6 37 R -224881.03 -2340830.80 -1984050.24 4100000.00 T= 12103.115 K progress 3.7 38 T -1064602.97 -2442173.18 -2022429.78 3400000.00 T= 12088.41 K progress 3.8 39 R -1480430.72 -2385064.46 -1995366.26 2900000.00 T= 11838.425 K progress 3.9 40 R -1266344.47 -2390937.87 -1975406.61 3100000.00 T= 11353.16 K progress 4.0 41 T -1151892.71 -2417715.96 -2034176.74 3300000.00 T= 11176.7 K progress 4.1 42 R -1155494.61 -2439468.08 -2116026.53 3400000.00 T= 11044.355 K progress 4.2 43 R -1272930.04 -2459165.67 -2113764.36 3300000.00 T= 11014.945 K progress 4.3 44 T -1113399.16 -2419281.01 -2094118.15 3400000.00 T= 10956.125 K progress 4.4 45 R -1130230.71 -2428483.58 -2101747.13 3400000.00 T= 10912.01 K progress 4.5 46 R -1160665.67 -2444238.81 -2116426.86 3400000.00 T= 10897.305 K progress 4.6 47 R -1365466.03 -2422934.62 -2042531.41 3100000.00 T= 10853.19 K progress 4.7 48 R -1396369.68 -2439348.59 -2057021.10 3100000.00 T= 10794.37 K progress 4.8 49 T -1386490.62 -2425108.74 -1961381.88 3000000.00 T= 9882.66 K progress 4.9 50 R -1471086.74 -2416703.73 -1954383.02 2900000.00 T= 9706.2 K progress 5.0 51 R -1488113.43 -2425358.14 -1962755.29 2900000.00 T= 8382.75 K progress 5.1 52 R -1477331.37 -2414433.04 -1962898.33 2900000.00 T= 8279.815 K progress 5.2 53 R -1471086.74 -2416703.73 -1954383.02 2900000.00 T= 7618.09 K progress 5.3 54 R -1383256.78 -2424391.84 -1958864.94 3000000.00 T= 7441.63 K progress 5.4 55 R -1389183.75 -2432950.06 -1956233.69 3000000.00 T= 7412.22 K progress 5.5 56 R -1257520.37 -2503124.20 -2054396.17 3300000.00 T= 7265.17 K progress 5.6 57 T -1428681.39 -2484418.62 -2044262.77 3100000.00 T= 7235.76 K progress 5.7 58 T -1511130.62 -2530211.33 -2080919.29 3100000.00 T= 6706.38 K progress 5.8 59 T -1355755.31 -2485649.65 -2070105.66 3200000.00 T= 6544.625 K progress 5.9 60 R -1322880.53 -2350990.76 -1971889.77 3000000.00 T= 6500.51 K progress 6.0 61 R -1493538.49 -2395420.28 -1998118.21 2900000.00 T= 6441.69 K progress 6.1 62 R -1490876.64 -2392488.65 -1998387.99 2900000.00 T= 6426.985 K progress 6.2 63 R -1500523.45 -2394755.39 -2005768.06 2900000.00 T= 6132.885 K progress 6.3 64 R -1389681.18 -2396410.15 -1993271.03 3000000.00 T= 5750.555 K progress 6.4 65 R -1503793.90 -2507764.79 -2096029.11 3100000.00 T= 5088.83 K progress 6.5 66 R -1670980.48 -2546901.09 -2124079.39 3000000.00 T= 4985.895 K progress 6.6 67 R -1639364.67 -2537279.11 -2102085.56 3000000.00 T= 4691.795 K progress 6.7 68 R -1720706.67 -2537240.34 -2083466.33 2900000.00 T= 4382.99 K progress 6.8 69 R -1800666.66 -2468454.80 -2032211.86 2700000.00 T= 3044.835 K progress 6.9 Save no big msg save short traj msg save best.pdb msg save plot e_step.png start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7748/prot-na_7748.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False msg start - parameters: File name /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7748/prot-na_7748.pdb Steps 1000 Temp. start 15000.0 Temp. end 295.0 False Step E Edist Eang Epen Warning, residue U1 in the chain B has not P atom Missed atom CG in the PRO 2 Missed atom CD in the PRO 2 Missed atom CG in the MET 6 Missed atom SD in the MET 6 Missed atom CE in the MET 6 Missed atom OG in the SER 7 Missed atom OG in the SER 8 Missed atom CG in the GLU 9 Missed atom CD in the GLU 9 Missed atom OE1 in the GLU 9 Missed atom OE2 in the GLU 9 Missed atom CG in the GLU 11 Missed atom CD in the GLU 11 Missed atom OE1 in the GLU 11 Missed atom OE2 in the GLU 11 Missed atom OG1 in the THR 12 Missed atom CG2 in the THR 12 Missed atom CG in the GLN 13 Missed atom CD in the GLN 13 Missed atom OE1 in the GLN 13 Missed atom NE2 in the GLN 13 Missed atom CG in the GLN 14 Missed atom CD in the GLN 14 Missed atom OE1 in the GLN 14 Missed atom NE2 in the GLN 14 Missed atom CG in the PRO 15 Missed atom CD in the PRO 15 Missed atom CG in the PRO 16 Missed atom CD in the PRO 16 Missed atom CG in the PRO 19 Missed atom CD in the PRO 19 Missed atom CG in the PRO 20 Missed atom CD in the PRO 20 Missed atom CG in the PRO 23 Missed atom CD in the PRO 23 Missed atom CG in the LEU 25 Missed atom CD1 in the LEU 25 Missed atom CD2 in the LEU 25 Missed atom OG in the SER 26 Missed atom CG in the ASP 29 Missed atom OD1 in the ASP 29 Missed atom OD2 in the ASP 29 Missed atom OG1 in the THR 30 Missed atom CG2 in the THR 30 Missed atom CG in the LYS 31 Missed atom CD in the LYS 31 Missed atom CE in the LYS 31 Missed atom NZ in the LYS 31 Missed atom CG in the PRO 32 Missed atom CD in the PRO 32 Missed atom OG1 in the THR 34 Missed atom CG2 in the THR 34 Missed atom OG1 in the THR 35 Missed atom CG2 in the THR 35 Missed atom OG in the SER 37 Missed atom OG in the SER 41 Missed atom CG in the PRO 44 Missed atom CD in the PRO 44 Missed atom CG in the LEU 47 Missed atom CD1 in the LEU 47 Missed atom CD2 in the LEU 47 Missed atom OG1 in the THR 48 Missed atom CG2 in the THR 48 Missed atom OG in the SER 49 Missed atom CG in the PRO 52 Missed atom CD in the PRO 52 Missed atom CG in the ASP 56 Missed atom OD1 in the ASP 56 Missed atom OD2 in the ASP 56 Missed atom CG in the LYS 57 Missed atom CD in the LYS 57 Missed atom CE in the LYS 57 Missed atom NZ in the LYS 57 Missed atom CG in the LYS 58 Missed atom CD in the LYS 58 Missed atom CE in the LYS 58 Missed atom NZ in the LYS 58 Missed atom CG1 in the VAL 59 Missed atom CG2 in the VAL 59 Missed atom CG1 in the ILE 60 Missed atom CG2 in the ILE 60 Missed atom CD1 in the ILE 60 Missed atom OG1 in the THR 62 Missed atom CG2 in the THR 62 Missed atom CG in the LYS 63 Missed atom CD in the LYS 63 Missed atom CE in the LYS 63 Missed atom NZ in the LYS 63 Missed atom CG1 in the VAL 64 Missed atom CG2 in the VAL 64 Missed atom CG in the LEU 65 Missed atom CD1 in the LEU 65 Missed atom CD2 in the LEU 65 Missed atom OG1 in the THR 67 Missed atom CG2 in the THR 67 Missed atom CG1 in the VAL 68 Missed atom CG2 in the VAL 68 Missed atom CG in the LYS 69 Missed atom CD in the LYS 69 Missed atom CE in the LYS 69 Missed atom NZ in the LYS 69 Missed atom CG in the TRP 70 Missed atom CD1 in the TRP 70 Missed atom CD2 in the TRP 70 Missed atom NE1 in the TRP 70 Missed atom CE2 in the TRP 70 Missed atom CE3 in the TRP 70 Missed atom CZ2 in the TRP 70 Missed atom CZ3 in the TRP 70 Missed atom CH2 in the TRP 70 Missed atom CG in the PHE 71 Missed atom CD1 in the PHE 71 Missed atom CD2 in the PHE 71 Missed atom CE1 in the PHE 71 Missed atom CE2 in the PHE 71 Missed atom CZ in the PHE 71 Missed atom CG in the ASN 72 Missed atom OD1 in the ASN 72 Missed atom ND2 in the ASN 72 Missed atom CG1 in the VAL 73 Missed atom CG2 in the VAL 73 Missed atom CG in the ARG 74 Missed atom CD in the ARG 74 Missed atom NE in the ARG 74 Missed atom CZ in the ARG 74 Missed atom NH1 in the ARG 74 Missed atom NH2 in the ARG 74 Missed atom CG in the ASN 75 Missed atom OD1 in the ASN 75 Missed atom ND2 in the ASN 75 Missed atom CG in the TYR 77 Missed atom CD1 in the TYR 77 Missed atom CD2 in the TYR 77 Missed atom CE1 in the TYR 77 Missed atom CE2 in the TYR 77 Missed atom CZ in the TYR 77 Missed atom OH in the TYR 77 Missed atom CG in the PHE 79 Missed atom CD1 in the PHE 79 Missed atom CD2 in the PHE 79 Missed atom CE1 in the PHE 79 Missed atom CE2 in the PHE 79 Missed atom CZ in the PHE 79 Missed atom CG1 in the ILE 80 Missed atom CG2 in the ILE 80 Missed atom CD1 in the ILE 80 Missed atom CG in the ASN 81 Missed atom OD1 in the ASN 81 Missed atom ND2 in the ASN 81 Missed atom CG in the ARG 82 Missed atom CD in the ARG 82 Missed atom NE in the ARG 82 Missed atom CZ in the ARG 82 Missed atom NH1 in the ARG 82 Missed atom NH2 in the ARG 82 Missed atom CG in the ASN 83 Missed atom OD1 in the ASN 83 Missed atom ND2 in the ASN 83 Missed atom CG in the ASP 84 Missed atom OD1 in the ASP 84 Missed atom OD2 in the ASP 84 Missed atom OG1 in the THR 85 Missed atom CG2 in the THR 85 Missed atom CG in the LYS 86 Missed atom CD in the LYS 86 Missed atom CE in the LYS 86 Missed atom NZ in the LYS 86 Missed atom CG in the GLU 87 Missed atom CD in the GLU 87 Missed atom OE1 in the GLU 87 Missed atom OE2 in the GLU 87 Missed atom CG in the ASP 88 Missed atom OD1 in the ASP 88 Missed atom OD2 in the ASP 88 Missed atom CG1 in the VAL 89 Missed atom CG2 in the VAL 89 Missed atom CG in the PHE 90 Missed atom CD1 in the PHE 90 Missed atom CD2 in the PHE 90 Missed atom CE1 in the PHE 90 Missed atom CE2 in the PHE 90 Missed atom CZ in the PHE 90 Missed atom CG1 in the VAL 91 Missed atom CG2 in the VAL 91 Missed atom CG in the HIS 92 Missed atom ND1 in the HIS 92 Missed atom CD2 in the HIS 92 Missed atom CE1 in the HIS 92 Missed atom NE2 in the HIS 92 Missed atom CG in the GLN 93 Missed atom CD in the GLN 93 Missed atom OE1 in the GLN 93 Missed atom NE2 in the GLN 93 Missed atom OG1 in the THR 94 Missed atom CG2 in the THR 94 Missed atom CG1 in the ILE 96 Missed atom CG2 in the ILE 96 Missed atom CD1 in the ILE 96 Missed atom CG in the LYS 97 Missed atom CD in the LYS 97 Missed atom CE in the LYS 97 Missed atom NZ in the LYS 97 Missed atom CG in the LYS 98 Missed atom CD in the LYS 98 Missed atom CE in the LYS 98 Missed atom NZ in the LYS 98 Missed atom CG in the ASN 99 Missed atom OD1 in the ASN 99 Missed atom ND2 in the ASN 99 Missed atom CG in the ASN 100 Missed atom OD1 in the ASN 100 Missed atom ND2 in the ASN 100 Missed atom CG in the PRO 101 Missed atom CD in the PRO 101 Missed atom CG in the ARG 102 Missed atom CD in the ARG 102 Missed atom NE in the ARG 102 Missed atom CZ in the ARG 102 Missed atom NH1 in the ARG 102 Missed atom NH2 in the ARG 102 Missed atom CG in the LYS 103 Missed atom CD in the LYS 103 Missed atom CE in the LYS 103 Missed atom NZ in the LYS 103 Missed atom CG in the TYR 104 Missed atom CD1 in the TYR 104 Missed atom CD2 in the TYR 104 Missed atom CE1 in the TYR 104 Missed atom CE2 in the TYR 104 Missed atom CZ in the TYR 104 Missed atom OH in the TYR 104 Missed atom CG in the LEU 105 Missed atom CD1 in the LEU 105 Missed atom CD2 in the LEU 105 Missed atom CG in the ARG 106 Missed atom CD in the ARG 106 Missed atom NE in the ARG 106 Missed atom CZ in the ARG 106 Missed atom NH1 in the ARG 106 Missed atom NH2 in the ARG 106 Missed atom OG in the SER 107 Missed atom CG1 in the VAL 108 Missed atom CG2 in the VAL 108 Missed atom CG in the ASP 110 Missed atom OD1 in the ASP 110 Missed atom OD2 in the ASP 110 Missed atom CG in the GLU 112 Missed atom CD in the GLU 112 Missed atom OE1 in the GLU 112 Missed atom OE2 in the GLU 112 Missed atom OG1 in the THR 113 Missed atom CG2 in the THR 113 Missed atom CG1 in the VAL 114 Missed atom CG2 in the VAL 114 Missed atom CG in the GLU 115 Missed atom CD in the GLU 115 Missed atom OE1 in the GLU 115 Missed atom OE2 in the GLU 115 Missed atom CG in the PHE 116 Missed atom CD1 in the PHE 116 Missed atom CD2 in the PHE 116 Missed atom CE1 in the PHE 116 Missed atom CE2 in the PHE 116 Missed atom CZ in the PHE 116 Missed atom CG in the ASP 117 Missed atom OD1 in the ASP 117 Missed atom OD2 in the ASP 117 Missed atom CG1 in the VAL 118 Missed atom CG2 in the VAL 118 Missed atom CG1 in the VAL 119 Missed atom CG2 in the VAL 119 Missed atom CG in the GLU 120 Missed atom CD in the GLU 120 Missed atom OE1 in the GLU 120 Missed atom OE2 in the GLU 120 Missed atom CG in the GLU 122 Missed atom CD in the GLU 122 Missed atom OE1 in the GLU 122 Missed atom OE2 in the GLU 122 Missed atom CG in the LYS 123 Missed atom CD in the LYS 123 Missed atom CE in the LYS 123 Missed atom NZ in the LYS 123 Missed atom CG in the GLU 126 Missed atom CD in the GLU 126 Missed atom OE1 in the GLU 126 Missed atom OE2 in the GLU 126 Missed atom CG in the ASN 129 Missed atom OD1 in the ASN 129 Missed atom ND2 in the ASN 129 Missed atom CG1 in the VAL 130 Missed atom CG2 in the VAL 130 Missed atom OG1 in the THR 131 Missed atom CG2 in the THR 131 Missed atom CG in the PRO 133 Missed atom CD in the PRO 133 Missed atom CG1 in the VAL 136 Missed atom CG2 in the VAL 136 Missed atom CG in the PRO 137 Missed atom CD in the PRO 137 Missed atom CG1 in the VAL 138 Missed atom CG2 in the VAL 138 Missed atom CG in the GLN 139 Missed atom CD in the GLN 139 Missed atom OE1 in the GLN 139 Missed atom NE2 in the GLN 139 Missed atom OG in the SER 141 Missed atom CG in the LYS 142 Missed atom CD in the LYS 142 Missed atom CE in the LYS 142 Missed atom NZ in the LYS 142 Missed atom CG in the TYR 143 Missed atom CD1 in the TYR 143 Missed atom CD2 in the TYR 143 Missed atom CE1 in the TYR 143 Missed atom CE2 in the TYR 143 Missed atom CZ in the TYR 143 Missed atom OH in the TYR 143 Missed atom CG in the ASP 146 Missed atom OD1 in the ASP 146 Missed atom OD2 in the ASP 146 Missed atom CG in the ARG 147 Missed atom CD in the ARG 147 Missed atom NE in the ARG 147 Missed atom CZ in the ARG 147 Missed atom NH1 in the ARG 147 Missed atom NH2 in the ARG 147 Missed atom CG in the ASN 148 Missed atom OD1 in the ASN 148 Missed atom ND2 in the ASN 148 Missed atom CG in the HIS 149 Missed atom ND1 in the HIS 149 Missed atom CD2 in the HIS 149 Missed atom CE1 in the HIS 149 Missed atom NE2 in the HIS 149 Missed atom CG in the TYR 150 Missed atom CD1 in the TYR 150 Missed atom CD2 in the TYR 150 Missed atom CE1 in the TYR 150 Missed atom CE2 in the TYR 150 Missed atom CZ in the TYR 150 Missed atom OH in the TYR 150 Missed atom CG in the ARG 151 Missed atom CD in the ARG 151 Missed atom NE in the ARG 151 Missed atom CZ in the ARG 151 Missed atom NH1 in the ARG 151 Missed atom NH2 in the ARG 151 Missed atom CG in the ARG 152 Missed atom CD in the ARG 152 Missed atom NE in the ARG 152 Missed atom CZ in the ARG 152 Missed atom NH1 in the ARG 152 Missed atom NH2 in the ARG 152 Missed atom CG in the TYR 153 Missed atom CD1 in the TYR 153 Missed atom CD2 in the TYR 153 Missed atom CE1 in the TYR 153 Missed atom CE2 in the TYR 153 Missed atom CZ in the TYR 153 Missed atom OH in the TYR 153 Missed atom CG in the PRO 154 Missed atom CD in the PRO 154 Missed atom CG in the ARG 155 Missed atom CD in the ARG 155 Missed atom NE in the ARG 155 Missed atom CZ in the ARG 155 Missed atom NH1 in the ARG 155 Missed atom NH2 in the ARG 155 Missed atom CG in the ARG 156 Missed atom CD in the ARG 156 Missed atom NE in the ARG 156 Missed atom CZ in the ARG 156 Missed atom NH1 in the ARG 156 Missed atom NH2 in the ARG 156 Missed atom CG in the ARG 157 Missed atom CD in the ARG 157 Missed atom NE in the ARG 157 Missed atom CZ in the ARG 157 Missed atom NH1 in the ARG 157 Missed atom NH2 in the ARG 157 Missed atom CG in the PRO 159 Missed atom CD in the PRO 159 Missed atom CG in the PRO 160 Missed atom CD in the PRO 160 Missed atom CG in the ARG 161 Missed atom CD in the ARG 161 Missed atom NE in the ARG 161 Missed atom CZ in the ARG 161 Missed atom NH1 in the ARG 161 Missed atom NH2 in the ARG 161 Missed atom CG in the ASN 162 Missed atom OD1 in the ASN 162 Missed atom ND2 in the ASN 162 Missed atom CG in the TYR 163 Missed atom CD1 in the TYR 163 Missed atom CD2 in the TYR 163 Missed atom CE1 in the TYR 163 Missed atom CE2 in the TYR 163 Missed atom CZ in the TYR 163 Missed atom OH in the TYR 163 Missed atom CG in the GLN 164 Missed atom CD in the GLN 164 Missed atom OE1 in the GLN 164 Missed atom NE2 in the GLN 164 Missed atom CG in the GLN 165 Missed atom CD in the GLN 165 Missed atom OE1 in the GLN 165 Missed atom NE2 in the GLN 165 Missed atom CG in the ASN 166 Missed atom OD1 in the ASN 166 Missed atom ND2 in the ASN 166 Missed atom CG in the TYR 167 Missed atom CD1 in the TYR 167 Missed atom CD2 in the TYR 167 Missed atom CE1 in the TYR 167 Missed atom CE2 in the TYR 167 Missed atom CZ in the TYR 167 Missed atom OH in the TYR 167 Missed atom CG in the GLN 168 Missed atom CD in the GLN 168 Missed atom OE1 in the GLN 168 Missed atom NE2 in the GLN 168 Missed atom CG in the ASN 169 Missed atom OD1 in the ASN 169 Missed atom ND2 in the ASN 169 Missed atom OG in the SER 170 Missed atom CG in the GLU 171 Missed atom CD in the GLU 171 Missed atom OE1 in the GLU 171 Missed atom OE2 in the GLU 171 Missed atom OG in the SER 172 Missed atom CG in the GLU 174 Missed atom CD in the GLU 174 Missed atom OE1 in the GLU 174 Missed atom OE2 in the GLU 174 Missed atom CG in the LYS 175 Missed atom CD in the LYS 175 Missed atom CE in the LYS 175 Missed atom NZ in the LYS 175 Missed atom CG in the ASN 176 Missed atom OD1 in the ASN 176 Missed atom ND2 in the ASN 176 Missed atom CG in the GLU 177 Missed atom CD in the GLU 177 Missed atom OE1 in the GLU 177 Missed atom OE2 in the GLU 177 Missed atom OG in the SER 179 Missed atom CG in the GLU 180 Missed atom CD in the GLU 180 Missed atom OE1 in the GLU 180 Missed atom OE2 in the GLU 180 Missed atom OG in the SER 181 Missed atom CG in the PRO 183 Missed atom CD in the PRO 183 Missed atom CG in the GLU 184 Missed atom CD in the GLU 184 Missed atom OE1 in the GLU 184 Missed atom OE2 in the GLU 184 Missed atom CG in the GLN 186 Missed atom CD in the GLN 186 Missed atom OE1 in the GLN 186 Missed atom NE2 in the GLN 186 Missed atom CG in the GLN 188 Missed atom CD in the GLN 188 Missed atom OE1 in the GLN 188 Missed atom NE2 in the GLN 188 Missed atom CG in the GLN 189 Missed atom CD in the GLN 189 Missed atom OE1 in the GLN 189 Missed atom NE2 in the GLN 189 Missed atom CG in the ARG 190 Missed atom CD in the ARG 190 Missed atom NE in the ARG 190 Missed atom CZ in the ARG 190 Missed atom NH1 in the ARG 190 Missed atom NH2 in the ARG 190 Missed atom CG in the ARG 191 Missed atom CD in the ARG 191 Missed atom NE in the ARG 191 Missed atom CZ in the ARG 191 Missed atom NH1 in the ARG 191 Missed atom NH2 in the ARG 191 Missed atom CG in the PRO 192 Missed atom CD in the PRO 192 Missed atom CG in the TYR 193 Missed atom CD1 in the TYR 193 Missed atom CD2 in the TYR 193 Missed atom CE1 in the TYR 193 Missed atom CE2 in the TYR 193 Missed atom CZ in the TYR 193 Missed atom OH in the TYR 193 Missed atom CG in the ARG 194 Missed atom CD in the ARG 194 Missed atom NE in the ARG 194 Missed atom CZ in the ARG 194 Missed atom NH1 in the ARG 194 Missed atom NH2 in the ARG 194 Missed atom CG in the ARG 195 Missed atom CD in the ARG 195 Missed atom NE in the ARG 195 Missed atom CZ in the ARG 195 Missed atom NH1 in the ARG 195 Missed atom NH2 in the ARG 195 Missed atom CG in the ARG 196 Missed atom CD in the ARG 196 Missed atom NE in the ARG 196 Missed atom CZ in the ARG 196 Missed atom NH1 in the ARG 196 Missed atom NH2 in the ARG 196 Missed atom CG in the ARG 197 Missed atom CD in the ARG 197 Missed atom NE in the ARG 197 Missed atom CZ in the ARG 197 Missed atom NH1 in the ARG 197 Missed atom NH2 in the ARG 197 Missed atom CG in the PHE 198 Missed atom CD1 in the PHE 198 Missed atom CD2 in the PHE 198 Missed atom CE1 in the PHE 198 Missed atom CE2 in the PHE 198 Missed atom CZ in the PHE 198 Missed atom CG in the PRO 199 Missed atom CD in the PRO 199 Missed atom CG in the PRO 200 Missed atom CD in the PRO 200 Missed atom CG in the TYR 201 Missed atom CD1 in the TYR 201 Missed atom CD2 in the TYR 201 Missed atom CE1 in the TYR 201 Missed atom CE2 in the TYR 201 Missed atom CZ in the TYR 201 Missed atom OH in the TYR 201 Missed atom CG in the TYR 202 Missed atom CD1 in the TYR 202 Missed atom CD2 in the TYR 202 Missed atom CE1 in the TYR 202 Missed atom CE2 in the TYR 202 Missed atom CZ in the TYR 202 Missed atom OH in the TYR 202 Missed atom CG in the MET 203 Missed atom SD in the MET 203 Missed atom CE in the MET 203 Missed atom CG in the ARG 204 Missed atom CD in the ARG 204 Missed atom NE in the ARG 204 Missed atom CZ in the ARG 204 Missed atom NH1 in the ARG 204 Missed atom NH2 in the ARG 204 Missed atom CG in the ARG 205 Missed atom CD in the ARG 205 Missed atom NE in the ARG 205 Missed atom CZ in the ARG 205 Missed atom NH1 in the ARG 205 Missed atom NH2 in the ARG 205 Missed atom CG in the PRO 206 Missed atom CD in the PRO 206 Missed atom CG in the TYR 207 Missed atom CD1 in the TYR 207 Missed atom CD2 in the TYR 207 Missed atom CE1 in the TYR 207 Missed atom CE2 in the TYR 207 Missed atom CZ in the TYR 207 Missed atom OH in the TYR 207 Missed atom CG in the ARG 209 Missed atom CD in the ARG 209 Missed atom NE in the ARG 209 Missed atom CZ in the ARG 209 Missed atom NH1 in the ARG 209 Missed atom NH2 in the ARG 209 Missed atom CG in the ARG 210 Missed atom CD in the ARG 210 Missed atom NE in the ARG 210 Missed atom CZ in the ARG 210 Missed atom NH1 in the ARG 210 Missed atom NH2 in the ARG 210 Missed atom CG in the PRO 211 Missed atom CD in the PRO 211 Missed atom CG in the GLN 212 Missed atom CD in the GLN 212 Missed atom OE1 in the GLN 212 Missed atom NE2 in the GLN 212 Missed atom CG in the TYR 213 Missed atom CD1 in the TYR 213 Missed atom CD2 in the TYR 213 Missed atom CE1 in the TYR 213 Missed atom CE2 in the TYR 213 Missed atom CZ in the TYR 213 Missed atom OH in the TYR 213 Missed atom OG in the SER 214 Missed atom CG in the ASN 215 Missed atom OD1 in the ASN 215 Missed atom ND2 in the ASN 215 Missed atom CG in the PRO 216 Missed atom CD in the PRO 216 Missed atom CG in the PRO 217 Missed atom CD in the PRO 217 Missed atom CG1 in the VAL 218 Missed atom CG2 in the VAL 218 Missed atom CG in the GLN 219 Missed atom CD in the GLN 219 Missed atom OE1 in the GLN 219 Missed atom NE2 in the GLN 219 Missed atom CG in the GLU 221 Missed atom CD in the GLU 221 Missed atom OE1 in the GLU 221 Missed atom OE2 in the GLU 221 Missed atom CG1 in the VAL 222 Missed atom CG2 in the VAL 222 Missed atom CG in the MET 223 Missed atom SD in the MET 223 Missed atom CE in the MET 223 Missed atom CG in the GLU 224 Missed atom CD in the GLU 224 Missed atom OE1 in the GLU 224 Missed atom OE2 in the GLU 224 Missed atom CG in the ASP 227 Missed atom OD1 in the ASP 227 Missed atom OD2 in the ASP 227 Missed atom CG in the ASN 228 Missed atom OD1 in the ASN 228 Missed atom ND2 in the ASN 228 Missed atom CG in the GLN 229 Missed atom CD in the GLN 229 Missed atom OE1 in the GLN 229 Missed atom NE2 in the GLN 229 Missed atom CG in the GLU 233 Missed atom CD in the GLU 233 Missed atom OE1 in the GLU 233 Missed atom OE2 in the GLU 233 Missed atom CG in the GLN 234 Missed atom CD in the GLN 234 Missed atom OE1 in the GLN 234 Missed atom NE2 in the GLN 234 Missed atom CG in the ARG 236 Missed atom CD in the ARG 236 Missed atom NE in the ARG 236 Missed atom CZ in the ARG 236 Missed atom NH1 in the ARG 236 Missed atom NH2 in the ARG 236 Missed atom CG in the PRO 237 Missed atom CD in the PRO 237 Missed atom CG1 in the VAL 238 Missed atom CG2 in the VAL 238 Missed atom CG in the ARG 239 Missed atom CD in the ARG 239 Missed atom NE in the ARG 239 Missed atom CZ in the ARG 239 Missed atom NH1 in the ARG 239 Missed atom NH2 in the ARG 239 Missed atom CG in the GLN 240 Missed atom CD in the GLN 240 Missed atom OE1 in the GLN 240 Missed atom NE2 in the GLN 240 Missed atom CG in the ASN 241 Missed atom OD1 in the ASN 241 Missed atom ND2 in the ASN 241 Missed atom CG in the MET 242 Missed atom SD in the MET 242 Missed atom CE in the MET 242 Missed atom CG in the TYR 243 Missed atom CD1 in the TYR 243 Missed atom CD2 in the TYR 243 Missed atom CE1 in the TYR 243 Missed atom CE2 in the TYR 243 Missed atom CZ in the TYR 243 Missed atom OH in the TYR 243 Missed atom CG in the ARG 244 Missed atom CD in the ARG 244 Missed atom NE in the ARG 244 Missed atom CZ in the ARG 244 Missed atom NH1 in the ARG 244 Missed atom NH2 in the ARG 244 Missed atom CG in the TYR 246 Missed atom CD1 in the TYR 246 Missed atom CD2 in the TYR 246 Missed atom CE1 in the TYR 246 Missed atom CE2 in the TYR 246 Missed atom CZ in the TYR 246 Missed atom OH in the TYR 246 Missed atom CG in the ARG 247 Missed atom CD in the ARG 247 Missed atom NE in the ARG 247 Missed atom CZ in the ARG 247 Missed atom NH1 in the ARG 247 Missed atom NH2 in the ARG 247 Missed atom CG in the PRO 248 Missed atom CD in the PRO 248 Missed atom CG in the ARG 249 Missed atom CD in the ARG 249 Missed atom NE in the ARG 249 Missed atom CZ in the ARG 249 Missed atom NH1 in the ARG 249 Missed atom NH2 in the ARG 249 Missed atom CG in the PHE 250 Missed atom CD1 in the PHE 250 Missed atom CD2 in the PHE 250 Missed atom CE1 in the PHE 250 Missed atom CE2 in the PHE 250 Missed atom CZ in the PHE 250 Missed atom CG in the ARG 251 Missed atom CD in the ARG 251 Missed atom NE in the ARG 251 Missed atom CZ in the ARG 251 Missed atom NH1 in the ARG 251 Missed atom NH2 in the ARG 251 Missed atom CG in the ARG 252 Missed atom CD in the ARG 252 Missed atom NE in the ARG 252 Missed atom CZ in the ARG 252 Missed atom NH1 in the ARG 252 Missed atom NH2 in the ARG 252 Missed atom CG in the PRO 254 Missed atom CD in the PRO 254 Missed atom CG in the PRO 255 Missed atom CD in the PRO 255 Missed atom CG in the ARG 256 Missed atom CD in the ARG 256 Missed atom NE in the ARG 256 Missed atom CZ in the ARG 256 Missed atom NH1 in the ARG 256 Missed atom NH2 in the ARG 256 Missed atom CG in the GLN 257 Missed atom CD in the GLN 257 Missed atom OE1 in the GLN 257 Missed atom NE2 in the GLN 257 Missed atom CG in the ARG 258 Missed atom CD in the ARG 258 Missed atom NE in the ARG 258 Missed atom CZ in the ARG 258 Missed atom NH1 in the ARG 258 Missed atom NH2 in the ARG 258 Missed atom CG in the GLN 259 Missed atom CD in the GLN 259 Missed atom OE1 in the GLN 259 Missed atom NE2 in the GLN 259 Missed atom CG in the PRO 260 Missed atom CD in the PRO 260 Missed atom CG in the ARG 261 Missed atom CD in the ARG 261 Missed atom NE in the ARG 261 Missed atom CZ in the ARG 261 Missed atom NH1 in the ARG 261 Missed atom NH2 in the ARG 261 Missed atom CG in the GLU 262 Missed atom CD in the GLU 262 Missed atom OE1 in the GLU 262 Missed atom OE2 in the GLU 262 Missed atom CG in the ASP 263 Missed atom OD1 in the ASP 263 Missed atom OD2 in the ASP 263 Missed atom CG in the ASN 265 Missed atom OD1 in the ASN 265 Missed atom ND2 in the ASN 265 Missed atom CG in the GLU 266 Missed atom CD in the GLU 266 Missed atom OE1 in the GLU 266 Missed atom OE2 in the GLU 266 Missed atom CG in the GLU 267 Missed atom CD in the GLU 267 Missed atom OE1 in the GLU 267 Missed atom OE2 in the GLU 267 Missed atom CG in the ASP 268 Missed atom OD1 in the ASP 268 Missed atom OD2 in the ASP 268 Missed atom CG in the LYS 269 Missed atom CD in the LYS 269 Missed atom CE in the LYS 269 Missed atom NZ in the LYS 269 Missed atom CG in the GLU 270 Missed atom CD in the GLU 270 Missed atom OE1 in the GLU 270 Missed atom OE2 in the GLU 270 Missed atom CG in the ASN 271 Missed atom OD1 in the ASN 271 Missed atom ND2 in the ASN 271 Missed atom CG in the GLN 272 Missed atom CD in the GLN 272 Missed atom OE1 in the GLN 272 Missed atom NE2 in the GLN 272 Missed atom CG in the ASP 274 Missed atom OD1 in the ASP 274 Missed atom OD2 in the ASP 274 Missed atom CG in the GLU 275 Missed atom CD in the GLU 275 Missed atom OE1 in the GLU 275 Missed atom OE2 in the GLU 275 Missed atom OG1 in the THR 276 Missed atom CG2 in the THR 276 Missed atom CG in the GLN 277 Missed atom CD in the GLN 277 Missed atom OE1 in the GLN 277 Missed atom NE2 in the GLN 277 Missed atom CG in the GLN 279 Missed atom CD in the GLN 279 Missed atom OE1 in the GLN 279 Missed atom NE2 in the GLN 279 Missed atom CG in the GLN 280 Missed atom CD in the GLN 280 Missed atom OE1 in the GLN 280 Missed atom NE2 in the GLN 280 Missed atom CG in the PRO 281 Missed atom CD in the PRO 281 Missed atom CG in the PRO 282 Missed atom CD in the PRO 282 Missed atom CG in the GLN 283 Missed atom CD in the GLN 283 Missed atom OE1 in the GLN 283 Missed atom NE2 in the GLN 283 Missed atom CG in the ARG 284 Missed atom CD in the ARG 284 Missed atom NE in the ARG 284 Missed atom CZ in the ARG 284 Missed atom NH1 in the ARG 284 Missed atom NH2 in the ARG 284 Missed atom CG in the ARG 285 Missed atom CD in the ARG 285 Missed atom NE in the ARG 285 Missed atom CZ in the ARG 285 Missed atom NH1 in the ARG 285 Missed atom NH2 in the ARG 285 Missed atom CG in the TYR 286 Missed atom CD1 in the TYR 286 Missed atom CD2 in the TYR 286 Missed atom CE1 in the TYR 286 Missed atom CE2 in the TYR 286 Missed atom CZ in the TYR 286 Missed atom OH in the TYR 286 Missed atom CG in the ARG 287 Missed atom CD in the ARG 287 Missed atom NE in the ARG 287 Missed atom CZ in the ARG 287 Missed atom NH1 in the ARG 287 Missed atom NH2 in the ARG 287 Missed atom CG in the ARG 288 Missed atom CD in the ARG 288 Missed atom NE in the ARG 288 Missed atom CZ in the ARG 288 Missed atom NH1 in the ARG 288 Missed atom NH2 in the ARG 288 Missed atom CG in the ASN 289 Missed atom OD1 in the ASN 289 Missed atom ND2 in the ASN 289 Missed atom CG in the PHE 290 Missed atom CD1 in the PHE 290 Missed atom CD2 in the PHE 290 Missed atom CE1 in the PHE 290 Missed atom CE2 in the PHE 290 Missed atom CZ in the PHE 290 Missed atom CG in the ASN 291 Missed atom OD1 in the ASN 291 Missed atom ND2 in the ASN 291 Missed atom CG in the TYR 292 Missed atom CD1 in the TYR 292 Missed atom CD2 in the TYR 292 Missed atom CE1 in the TYR 292 Missed atom CE2 in the TYR 292 Missed atom CZ in the TYR 292 Missed atom OH in the TYR 292 Missed atom CG in the ARG 293 Missed atom CD in the ARG 293 Missed atom NE in the ARG 293 Missed atom CZ in the ARG 293 Missed atom NH1 in the ARG 293 Missed atom NH2 in the ARG 293 Missed atom CG in the ARG 294 Missed atom CD in the ARG 294 Missed atom NE in the ARG 294 Missed atom CZ in the ARG 294 Missed atom NH1 in the ARG 294 Missed atom NH2 in the ARG 294 Missed atom CG in the ARG 295 Missed atom CD in the ARG 295 Missed atom NE in the ARG 295 Missed atom CZ in the ARG 295 Missed atom NH1 in the ARG 295 Missed atom NH2 in the ARG 295 Missed atom CG in the ARG 296 Missed atom CD in the ARG 296 Missed atom NE in the ARG 296 Missed atom CZ in the ARG 296 Missed atom NH1 in the ARG 296 Missed atom NH2 in the ARG 296 Missed atom CG in the PRO 297 Missed atom CD in the PRO 297 Missed atom CG in the GLU 298 Missed atom CD in the GLU 298 Missed atom OE1 in the GLU 298 Missed atom OE2 in the GLU 298 Missed atom CG in the ASN 299 Missed atom OD1 in the ASN 299 Missed atom ND2 in the ASN 299 Missed atom CG in the PRO 300 Missed atom CD in the PRO 300 Missed atom CG in the LYS 301 Missed atom CD in the LYS 301 Missed atom CE in the LYS 301 Missed atom NZ in the LYS 301 Missed atom CG in the PRO 302 Missed atom CD in the PRO 302 Missed atom CG in the GLN 303 Missed atom CD in the GLN 303 Missed atom OE1 in the GLN 303 Missed atom NE2 in the GLN 303 Missed atom CG in the ASP 304 Missed atom OD1 in the ASP 304 Missed atom OD2 in the ASP 304 Missed atom CG in the LYS 306 Missed atom CD in the LYS 306 Missed atom CE in the LYS 306 Missed atom NZ in the LYS 306 Missed atom CG in the GLU 307 Missed atom CD in the GLU 307 Missed atom OE1 in the GLU 307 Missed atom OE2 in the GLU 307 Missed atom OG1 in the THR 308 Missed atom CG2 in the THR 308 Missed atom CG in the LYS 309 Missed atom CD in the LYS 309 Missed atom CE in the LYS 309 Missed atom NZ in the LYS 309 Missed atom CG in the ASP 312 Missed atom OD1 in the ASP 312 Missed atom OD2 in the ASP 312 Missed atom CG in the PRO 313 Missed atom CD in the PRO 313 Missed atom CG in the PRO 314 Missed atom CD in the PRO 314 Missed atom CG in the GLU 316 Missed atom CD in the GLU 316 Missed atom OE1 in the GLU 316 Missed atom OE2 in the GLU 316 Missed atom CG in the ASN 317 Missed atom OD1 in the ASN 317 Missed atom ND2 in the ASN 317 Missed atom OG in the SER 318 Missed atom OG in the SER 319 Missed atom CG in the PRO 321 Missed atom CD in the PRO 321 Missed atom CG in the GLU 322 Missed atom CD in the GLU 322 Missed atom OE1 in the GLU 322 Missed atom OE2 in the GLU 322 Missed atom CG in the GLU 324 Missed atom CD in the GLU 324 Missed atom OE1 in the GLU 324 Missed atom OE2 in the GLU 324 Missed atom CG in the GLN 325 Missed atom CD in the GLN 325 Missed atom OE1 in the GLN 325 Missed atom NE2 in the GLN 325 Missed atom CG in the GLU 329 Missed atom CD in the GLU 329 Missed atom OE1 in the GLU 329 Missed atom OE2 in the GLU 329 Missed atom CG in the PRO 332 Missed atom CD in the PRO 332 Missed atom OG in the SER 334 Missed atom OG in the SER 335 Missed atom OG in the SER 336 Missed atom CG in the ARG 338 Missed atom CD in the ARG 338 Missed atom NE in the ARG 338 Missed atom CZ in the ARG 338 Missed atom NH1 in the ARG 338 Missed atom NH2 in the ARG 338 Missed atom CG in the GLU 339 Missed atom CD in the GLU 339 Missed atom OE1 in the GLU 339 Missed atom OE2 in the GLU 339 Missed atom CG in the ASN 340 Missed atom OD1 in the ASN 340 Missed atom ND2 in the ASN 340 Missed atom CG in the LEU 341 Missed atom CD1 in the LEU 341 Missed atom CD2 in the LEU 341 Missed atom CG in the TYR 342 Missed atom CD1 in the TYR 342 Missed atom CD2 in the TYR 342 Missed atom CE1 in the TYR 342 Missed atom CE2 in the TYR 342 Missed atom CZ in the TYR 342 Missed atom OH in the TYR 342 Missed atom CG in the PHE 343 Missed atom CD1 in the PHE 343 Missed atom CD2 in the PHE 343 Missed atom CE1 in the PHE 343 Missed atom CE2 in the PHE 343 Missed atom CZ in the PHE 343 Missed atom CG in the GLN 344 Missed atom CD in the GLN 344 Missed atom OE1 in the GLN 344 Missed atom NE2 in the GLN 344 0 - 649540.34 -2517639.30 -2232820.37 5400000.00 1 R 426209.23 -2485252.44 -2188538.32 5100000.00 T= 15000.0 K progress 0.1 2 R -429009.87 -2495612.38 -2233397.49 4300000.00 T= 14985.295 K progress 0.2 3 R -897693.57 -2481911.67 -2215781.90 3800000.00 T= 14970.59 K progress 0.3 4 T -1035325.49 -2514872.11 -2220453.38 3700000.00 T= 14941.18 K progress 0.4 5 R -964753.01 -2447773.77 -2216979.24 3700000.00 T= 14911.77 K progress 0.5 6 R -913491.19 -2498134.22 -2215356.97 3800000.00 T= 14852.95 K progress 0.6 7 T -967137.62 -2450192.91 -2216944.71 3700000.00 T= 14808.835 K progress 0.7 8 R -1350560.79 -2434977.01 -2215583.78 3300000.00 T= 14661.785 K progress 0.8 9 R -1317599.02 -2426531.34 -2191067.68 3300000.00 T= 14470.62 K progress 0.9 10 T -1379147.75 -2483334.94 -2195812.81 3300000.00 T= 14455.915 K progress 1.0 11 R -1423617.67 -2509784.54 -2213833.13 3300000.00 T= 14411.8 K progress 1.1 12 T -1244250.64 -2588644.28 -2255606.36 3600000.00 T= 14397.095 K progress 1.2 13 R -1335773.49 -2526576.26 -2209197.22 3400000.00 T= 14235.34 K progress 1.3 14 T -1478456.73 -2469773.40 -2208683.33 3200000.00 T= 14205.93 K progress 1.4 15 R -1334940.05 -2493632.89 -2241307.16 3400000.00 T= 14176.52 K progress 1.5 16 T -1722224.65 -2612372.86 -2309851.79 3200000.00 T= 14117.7 K progress 1.6 17 T -1542575.50 -2448531.51 -2194044.00 3100000.00 T= 14073.585 K progress 1.7 18 T -1628425.63 -2403406.43 -2125019.20 2900000.00 T= 13970.65 K progress 1.8 19 R -1551858.34 -2453298.38 -2198559.96 3100000.00 T= 13853.01 K progress 1.9 20 R -1599080.98 -2482200.31 -2216880.67 3100000.00 T= 13750.075 K progress 2.0 21 T -1557189.66 -2568747.79 -2288441.87 3300000.00 T= 13603.025 K progress 2.1 22 R -2072725.74 -2700164.08 -2372561.66 3000000.00 T= 13558.91 K progress 2.2 23 R -2037054.17 -2680153.85 -2356900.33 3000000.00 T= 13103.055 K progress 2.3 24 R -2006796.84 -2664931.20 -2341865.64 3000000.00 T= 12926.595 K progress 2.4 25 R -1727974.92 -2622604.25 -2305370.67 3200000.00 T= 12779.545 K progress 2.5 26 R -1876386.64 -2646715.47 -2329671.17 3100000.00 T= 12588.38 K progress 2.6 27 R -2050327.80 -2686309.71 -2364018.10 3000000.00 T= 12558.97 K progress 2.7 28 R -2050327.80 -2686309.71 -2364018.10 3000000.00 T= 10441.45 K progress 2.8 29 R -1993523.77 -2656906.84 -2336616.93 3000000.00 T= 9617.97 K progress 2.9 30 R -2159744.56 -2631866.94 -2327877.62 2800000.00 T= 9559.15 K progress 3.0 31 R -2172787.71 -2641302.17 -2331485.54 2800000.00 T= 9500.33 K progress 3.1 32 T -2095326.96 -2616993.25 -2278333.71 2800000.00 T= 9323.87 K progress 3.2 33 T -2112731.50 -2659319.59 -2353411.90 2900000.00 T= 9191.525 K progress 3.3 34 T -2141869.79 -2628644.92 -2313224.88 2800000.00 T= 8853.31 K progress 3.4 35 R -2251738.61 -2633688.32 -2318050.29 2700000.00 T= 8529.8 K progress 3.5 36 T -2241408.99 -2692415.73 -2348993.26 2800000.00 T= 7941.6 K progress 3.6 37 R -2230973.88 -2684126.69 -2346847.18 2800000.00 T= 7838.665 K progress 3.7 38 T -2402422.84 -2684690.73 -2317732.11 2600000.00 T= 7779.845 K progress 3.8 39 R -2398486.97 -2678798.32 -2319688.65 2600000.00 T= 7029.89 K progress 3.9 40 T -2266729.52 -2650311.59 -2316417.93 2700000.00 T= 5838.785 K progress 4.0 41 R -2263968.91 -2649761.30 -2314207.60 2700000.00 T= 5441.75 K progress 4.1 42 R -2405294.74 -2672601.10 -2332693.64 2600000.00 T= 3147.77 K progress 4.2 43 R -2401711.78 -2670455.53 -2331256.26 2600000.00 T= 2236.06 K progress 4.3 44 R -2406581.45 -2675703.58 -2330877.87 2600000.00 T= 1515.515 K progress 4.4 45 R -2406581.45 -2675703.58 -2330877.87 2600000.00 T= 589.1 K progress 4.5 46 R -2406581.45 -2675703.58 -2330877.87 2600000.00 T= 530.28 K progress 4.6 Save no big msg save short traj msg save best.pdb msg save plot e_step.png Mon Feb 16 14:19:59 2026 ['prot-na_7804.pdb', 'prot-na_6801.pdb', 'prot-na_7748.pdb'] msg Refinement of #1 /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/prot-na_7804.pdb dir: /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/ file: prot-na_7804.pdb find `pwd` -iname prot-na_7804.pdb copy /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/prot-na_5/prot-na_7804.pdb to /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7804/prot-na_7804.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7804/prot-na_7804.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7804/prot-na_7804.pdb run_mc::OK! = stderr empty msg Refinement of #2 /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/prot-na_6801.pdb dir: /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/ file: prot-na_6801.pdb find `pwd` -iname prot-na_6801.pdb copy /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/prot-na_5/prot-na_6801.pdb to /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_6801/prot-na_6801.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_6801/prot-na_6801.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_6801/prot-na_6801.pdb run_mc::OK! = stderr empty msg Refinement of #3 /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/prot-na_7748.pdb dir: /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/ file: prot-na_7748.pdb find `pwd` -iname prot-na_7748.pdb copy /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07/prot-na_5/prot-na_7748.pdb to /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7748/prot-na_7748.pdb cmd: python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7748/prot-na_7748.pdb msg python /home/rpdock/mc/MC.py -s 1000 -a 15000 -t 295 -f /home/rpdock/web/media/jobs/c6ff895e-d08d-4e51-9c77-f5dac5fa9f07//ref_struc/prot-na_7748/prot-na_7748.pdb run_mc::OK! = stderr empty 2026-02-16 14:33:00 npdock::MC (refinement) end 2026-02-16 14:33:00 npdock::OK 2026-02-16 14:33:00 Set finished status of c6ff895e-d08d-4e51-9c77-f5dac5fa9f07