null Mon 24 Dec 07:30:54 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2p97-3.2-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/2p97-3.2-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/2p97-3.2-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2p97-3.2-parrot-noncs Accepted label: fp=FP Accepted label: sigfp=SIGFP Accepted label: phibest=hltofom.Phi_fom.phi Accepted label: fom=hltofom.Phi_fom.fom mtz labels taken: FP SIGFP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Parameter file /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2p97-3.2-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2p97-3.2-parrot-noncs ############### You are running ARP/wARP 8.0 ############### ============================================================ Please cite at least one of the publications below for the ARP/wARP application you are using: Lamzin VS, Wilson KS. (1993) Automated refinement of protein models. Acta Crystallogr D Biol Crystallogr. 49, 129-147 Morris RJ, Perrakis A. Lamzin VS. (2003) ARP/wARP and automatic interpretation of protein electron density maps. In Methods Enzymol. (Carter, C.W. & Sweet, R.M. eds.) 374, 229-244 Langer GG, Hazledine S, Wiegels T, Carolan C, Lamzin VS. (2013) Visual automated macromolecular model building. Acta Crystallogr D Biol Crystallogr. 69, 635-641 Use of Refmac is an essential part of model building with ARP/wARP. Please acknowledge the use of Refmac by citing the following publication: Murshudov GN, Skubak P, Lebedev AA, Pannu NS, Steiner RA, Nicholls RA, Winn MD, Long F, Vagin AA. (2011) REFMAC5 for the refinement of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr. 67, 355-367 ============================================================ Mon 24 Dec 07:30:59 GMT 2018 You are running ARP/wARP version 8.0 Entering warp_tracing.sh from COMMAND_LINE_SUBMISSION The working directory: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2p97-3.2-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2p97-3.2-parrot-noncs/arp_warp_classic.par ARP/wARP will run in subdirectory: temp_tracing Checking the estimated solvent content Computed solvent content is outside allowed range. Target number of residues/nucleotides is changed to 363 and 0 Target number of residues in the AU: 363 Target solvent content: 0.6155 Checking the provided sequence file Detected sequence length: 201 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 402 Adjusted target solvent content: 0.57 Input MTZ file: 2p97-3.2-parrot-noncs.mtz.cad Column labels for model refinement: FP SIGFP Column labels to obtain initial map: FP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Space group number: 94 Cell parameters: 103.080 103.080 96.168 90.000 90.000 90.000 Input sequence file: 2p97-3.2-parrot-noncs.fasta_lf Building free atoms model in initial map for 3216 target number of atoms Had to go as low as 0.80 sigma, to complete atoms search. ARP/wARP will be iterated with REFMAC5 50 refinement / model update cycles will be run in total. Atoms will be removed below 1.0 sigma in 2mFoDFc map and added above 3.2 sigma in mFoDFc map. Refmac Refinement Parameters 3 REFMAC cycle(s) with 1.0 1.0 fractional shifts damping in each cycle. Conditional restraints will be used Weight for restraints is set to AUTO Solvent mask correction will be used Anisotropic scaling with no bulk solvent correction Model Building Parameters Main chain tracing will take place every 5 refinement / model update cycles. Side chain docking will be performed from autobuilding cycle number 1 NCS extension will be performed at every building cycle. NCS restraints will be applied at each refinement cycle. Loops will be built when appropriate and at the last cycle Resolution range: 72.889 3.200 Wilson plot Bfac: 59.30 8981 reflections ( 99.80 % complete ) and 0 restraints for refining 3577 atoms. Observations/parameters ratio is 0.63 ------------------------------------------------------ Starting model: R = 0.3263 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2653 (Rfree = 0.000) for 3577 atoms. Found 32 (32 requested) and removed 20 (16 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 3.09 2.81 Search for helices and strands: 0 residues in 0 chains, 3638 seeds are put forward NCS extension: 0 residues added, 3638 seeds are put forward Round 1: 272 peptides, 39 chains. Longest chain 18 peptides. Score 0.540 Round 2: 294 peptides, 33 chains. Longest chain 24 peptides. Score 0.654 Round 3: 317 peptides, 27 chains. Longest chain 50 peptides. Score 0.748 Round 4: 319 peptides, 30 chains. Longest chain 35 peptides. Score 0.727 Round 5: 330 peptides, 30 chains. Longest chain 27 peptides. Score 0.745 Taking the results from Round 3 Chains 32, Residues 290, Estimated correctness of the model 74.7 % 5 chains (73 residues) have been docked in sequence Building loops using Loopy2018 32 chains (290 residues) following loop building 5 chains (73 residues) in sequence following loop building ------------------------------------------------------ 8981 reflections ( 99.80 % complete ) and 5594 restraints for refining 3040 atoms. 4175 conditional restraints added. Observations/parameters ratio is 0.74 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2904 (Rfree = 0.000) for 3040 atoms. Found 27 (27 requested) and removed 36 (13 requested) atoms. Cycle 2: After refmac, R = 0.2788 (Rfree = 0.000) for 2998 atoms. Found 22 (26 requested) and removed 16 (13 requested) atoms. Cycle 3: After refmac, R = 0.2698 (Rfree = 0.000) for 2991 atoms. Found 11 (25 requested) and removed 13 (13 requested) atoms. Cycle 4: After refmac, R = 0.2680 (Rfree = 0.000) for 2984 atoms. Found 6 (24 requested) and removed 14 (13 requested) atoms. Cycle 5: After refmac, R = 0.2656 (Rfree = 0.000) for 2973 atoms. Found 7 (24 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.12 2.84 Search for helices and strands: 0 residues in 0 chains, 3038 seeds are put forward NCS extension: 22 residues added (28 deleted due to clashes), 3060 seeds are put forward Round 1: 294 peptides, 30 chains. Longest chain 30 peptides. Score 0.682 Round 2: 301 peptides, 25 chains. Longest chain 69 peptides. Score 0.737 Round 3: 309 peptides, 23 chains. Longest chain 48 peptides. Score 0.766 Round 4: 315 peptides, 28 chains. Longest chain 40 peptides. Score 0.736 Round 5: 314 peptides, 25 chains. Longest chain 51 peptides. Score 0.758 Taking the results from Round 3 Chains 28, Residues 286, Estimated correctness of the model 77.9 % 6 chains (108 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 105 B and 111 B Built loop between residues 138 B and 145 B 25 chains (287 residues) following loop building 4 chains (119 residues) in sequence following loop building ------------------------------------------------------ 8981 reflections ( 99.80 % complete ) and 4923 restraints for refining 2936 atoms. 3389 conditional restraints added. Observations/parameters ratio is 0.76 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2877 (Rfree = 0.000) for 2936 atoms. Found 23 (23 requested) and removed 22 (13 requested) atoms. Cycle 7: After refmac, R = 0.2639 (Rfree = 0.000) for 2928 atoms. Found 18 (23 requested) and removed 13 (13 requested) atoms. Cycle 8: After refmac, R = 0.2513 (Rfree = 0.000) for 2930 atoms. Found 9 (22 requested) and removed 13 (13 requested) atoms. Cycle 9: After refmac, R = 0.2430 (Rfree = 0.000) for 2923 atoms. Found 1 (22 requested) and removed 13 (13 requested) atoms. Cycle 10: After refmac, R = 0.2405 (Rfree = 0.000) for 2909 atoms. Found 4 (21 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 3.14 2.86 Search for helices and strands: 0 residues in 0 chains, 2994 seeds are put forward NCS extension: 54 residues added (20 deleted due to clashes), 3048 seeds are put forward Round 1: 298 peptides, 25 chains. Longest chain 59 peptides. Score 0.732 Round 2: 307 peptides, 24 chains. Longest chain 49 peptides. Score 0.755 Round 3: 309 peptides, 25 chains. Longest chain 45 peptides. Score 0.750 Round 4: 315 peptides, 25 chains. Longest chain 29 peptides. Score 0.760 Round 5: 305 peptides, 23 chains. Longest chain 60 peptides. Score 0.760 Taking the results from Round 5 Chains 25, Residues 282, Estimated correctness of the model 76.9 % 3 chains (103 residues) have been docked in sequence Building loops using Loopy2018 25 chains (282 residues) following loop building 3 chains (103 residues) in sequence following loop building ------------------------------------------------------ 8981 reflections ( 99.80 % complete ) and 5108 restraints for refining 2936 atoms. 3595 conditional restraints added. Observations/parameters ratio is 0.76 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2762 (Rfree = 0.000) for 2936 atoms. Found 21 (21 requested) and removed 21 (13 requested) atoms. Cycle 12: After refmac, R = 0.2540 (Rfree = 0.000) for 2929 atoms. Found 11 (20 requested) and removed 13 (13 requested) atoms. Cycle 13: After refmac, R = 0.2464 (Rfree = 0.000) for 2917 atoms. Found 10 (20 requested) and removed 13 (13 requested) atoms. Cycle 14: After refmac, R = 0.2414 (Rfree = 0.000) for 2907 atoms. Found 6 (19 requested) and removed 13 (13 requested) atoms. Cycle 15: After refmac, R = 0.2437 (Rfree = 0.000) for 2896 atoms. Found 4 (19 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 3.10 2.82 Search for helices and strands: 0 residues in 0 chains, 2972 seeds are put forward NCS extension: 94 residues added (39 deleted due to clashes), 3066 seeds are put forward Round 1: 269 peptides, 30 chains. Longest chain 43 peptides. Score 0.630 Round 2: 306 peptides, 26 chains. Longest chain 39 peptides. Score 0.738 Round 3: 308 peptides, 27 chains. Longest chain 51 peptides. Score 0.733 Round 4: 302 peptides, 28 chains. Longest chain 25 peptides. Score 0.714 Round 5: 312 peptides, 29 chains. Longest chain 38 peptides. Score 0.723 Taking the results from Round 2 Chains 30, Residues 280, Estimated correctness of the model 72.8 % 5 chains (88 residues) have been docked in sequence Building loops using Loopy2018 30 chains (280 residues) following loop building 5 chains (88 residues) in sequence following loop building ------------------------------------------------------ 8981 reflections ( 99.80 % complete ) and 5189 restraints for refining 2935 atoms. 3731 conditional restraints added. Observations/parameters ratio is 0.76 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2644 (Rfree = 0.000) for 2935 atoms. Found 18 (18 requested) and removed 17 (13 requested) atoms. Cycle 17: After refmac, R = 0.2437 (Rfree = 0.000) for 2929 atoms. Found 14 (18 requested) and removed 14 (13 requested) atoms. Cycle 18: After refmac, R = 0.2390 (Rfree = 0.000) for 2923 atoms. Found 9 (17 requested) and removed 13 (13 requested) atoms. Cycle 19: After refmac, R = 0.2339 (Rfree = 0.000) for 2916 atoms. Found 3 (17 requested) and removed 14 (13 requested) atoms. Cycle 20: After refmac, R = 0.2315 (Rfree = 0.000) for 2904 atoms. Found 7 (16 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.09 2.81 Search for helices and strands: 0 residues in 0 chains, 2983 seeds are put forward NCS extension: 19 residues added (6 deleted due to clashes), 3002 seeds are put forward Round 1: 265 peptides, 26 chains. Longest chain 23 peptides. Score 0.661 Round 2: 286 peptides, 22 chains. Longest chain 62 peptides. Score 0.737 Round 3: 290 peptides, 25 chains. Longest chain 45 peptides. Score 0.719 Round 4: 292 peptides, 21 chains. Longest chain 51 peptides. Score 0.755 Round 5: 296 peptides, 29 chains. Longest chain 39 peptides. Score 0.695 Taking the results from Round 4 Chains 21, Residues 271, Estimated correctness of the model 76.0 % 3 chains (105 residues) have been docked in sequence Building loops using Loopy2018 21 chains (271 residues) following loop building 3 chains (105 residues) in sequence following loop building ------------------------------------------------------ 8981 reflections ( 99.80 % complete ) and 5191 restraints for refining 2936 atoms. 3710 conditional restraints added. Observations/parameters ratio is 0.76 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2617 (Rfree = 0.000) for 2936 atoms. Found 15 (16 requested) and removed 22 (13 requested) atoms. Cycle 22: After refmac, R = 0.2459 (Rfree = 0.000) for 2920 atoms. Found 6 (15 requested) and removed 14 (13 requested) atoms. Cycle 23: After refmac, R = 0.2374 (Rfree = 0.000) for 2905 atoms. Found 5 (15 requested) and removed 13 (13 requested) atoms. Cycle 24: After refmac, R = 0.2317 (Rfree = 0.000) for 2894 atoms. Found 3 (13 requested) and removed 12 (12 requested) atoms. Cycle 25: After refmac, R = 0.2282 (Rfree = 0.000) for 2884 atoms. Found 6 (13 requested) and removed 12 (12 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.10 2.82 Search for helices and strands: 0 residues in 0 chains, 2943 seeds are put forward NCS extension: 37 residues added (26 deleted due to clashes), 2980 seeds are put forward Round 1: 288 peptides, 28 chains. Longest chain 36 peptides. Score 0.688 Round 2: 299 peptides, 26 chains. Longest chain 36 peptides. Score 0.726 Round 3: 297 peptides, 24 chains. Longest chain 51 peptides. Score 0.739 Round 4: 289 peptides, 21 chains. Longest chain 55 peptides. Score 0.750 Round 5: 282 peptides, 26 chains. Longest chain 36 peptides. Score 0.695 Taking the results from Round 4 Chains 24, Residues 268, Estimated correctness of the model 75.1 % 6 chains (167 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 127 B and 131 B 22 chains (270 residues) following loop building 5 chains (170 residues) in sequence following loop building ------------------------------------------------------ 8981 reflections ( 99.80 % complete ) and 4623 restraints for refining 2935 atoms. 2898 conditional restraints added. Observations/parameters ratio is 0.76 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2766 (Rfree = 0.000) for 2935 atoms. Found 13 (13 requested) and removed 21 (13 requested) atoms. Cycle 27: After refmac, R = 0.2553 (Rfree = 0.000) for 2921 atoms. Found 13 (13 requested) and removed 13 (13 requested) atoms. Cycle 28: After refmac, R = 0.2466 (Rfree = 0.000) for 2914 atoms. Found 11 (13 requested) and removed 14 (13 requested) atoms. Cycle 29: After refmac, R = 0.2403 (Rfree = 0.000) for 2908 atoms. Found 7 (13 requested) and removed 15 (13 requested) atoms. Cycle 30: After refmac, R = 0.2385 (Rfree = 0.000) for 2899 atoms. Found 3 (13 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.12 2.84 Search for helices and strands: 0 residues in 0 chains, 2961 seeds are put forward NCS extension: 96 residues added (30 deleted due to clashes), 3057 seeds are put forward Round 1: 277 peptides, 28 chains. Longest chain 29 peptides. Score 0.667 Round 2: 280 peptides, 23 chains. Longest chain 30 peptides. Score 0.718 Round 3: 296 peptides, 26 chains. Longest chain 38 peptides. Score 0.721 Round 4: 295 peptides, 25 chains. Longest chain 32 peptides. Score 0.727 Round 5: 297 peptides, 25 chains. Longest chain 34 peptides. Score 0.731 Taking the results from Round 5 Chains 26, Residues 272, Estimated correctness of the model 71.5 % 1 chains (17 residues) have been docked in sequence ------------------------------------------------------ 8981 reflections ( 99.80 % complete ) and 5967 restraints for refining 2936 atoms. 4845 conditional restraints added. Observations/parameters ratio is 0.76 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2647 (Rfree = 0.000) for 2936 atoms. Found 13 (13 requested) and removed 16 (13 requested) atoms. Cycle 32: After refmac, R = 0.2545 (Rfree = 0.000) for 2928 atoms. Found 12 (13 requested) and removed 14 (13 requested) atoms. Cycle 33: After refmac, R = 0.2510 (Rfree = 0.000) for 2924 atoms. Found 7 (13 requested) and removed 14 (13 requested) atoms. Cycle 34: After refmac, R = 0.2445 (Rfree = 0.000) for 2914 atoms. Found 9 (13 requested) and removed 13 (13 requested) atoms. Cycle 35: After refmac, R = 0.2324 (Rfree = 0.000) for 2909 atoms. Found 2 (13 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.09 2.81 Search for helices and strands: 0 residues in 0 chains, 2965 seeds are put forward NCS extension: 36 residues added (3 deleted due to clashes), 3001 seeds are put forward Round 1: 273 peptides, 27 chains. Longest chain 27 peptides. Score 0.668 Round 2: 298 peptides, 25 chains. Longest chain 29 peptides. Score 0.732 Round 3: 293 peptides, 24 chains. Longest chain 30 peptides. Score 0.732 Round 4: 291 peptides, 24 chains. Longest chain 27 peptides. Score 0.729 Round 5: 298 peptides, 23 chains. Longest chain 35 peptides. Score 0.749 Taking the results from Round 5 Chains 25, Residues 275, Estimated correctness of the model 74.9 % 2 chains (38 residues) have been docked in sequence Building loops using Loopy2018 25 chains (275 residues) following loop building 2 chains (38 residues) in sequence following loop building ------------------------------------------------------ 8981 reflections ( 99.80 % complete ) and 5745 restraints for refining 2934 atoms. 4524 conditional restraints added. Observations/parameters ratio is 0.77 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2643 (Rfree = 0.000) for 2934 atoms. Found 13 (13 requested) and removed 17 (13 requested) atoms. Cycle 37: After refmac, R = 0.2424 (Rfree = 0.000) for 2927 atoms. Found 12 (13 requested) and removed 15 (13 requested) atoms. Cycle 38: After refmac, R = 0.2303 (Rfree = 0.000) for 2921 atoms. Found 4 (13 requested) and removed 13 (13 requested) atoms. Cycle 39: After refmac, R = 0.2253 (Rfree = 0.000) for 2912 atoms. Found 8 (13 requested) and removed 13 (13 requested) atoms. Cycle 40: After refmac, R = 0.2191 (Rfree = 0.000) for 2905 atoms. Found 1 (13 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.10 2.82 Search for helices and strands: 0 residues in 0 chains, 2965 seeds are put forward NCS extension: 21 residues added (7 deleted due to clashes), 2986 seeds are put forward Round 1: 271 peptides, 25 chains. Longest chain 28 peptides. Score 0.683 Round 2: 288 peptides, 22 chains. Longest chain 28 peptides. Score 0.740 Round 3: 290 peptides, 25 chains. Longest chain 27 peptides. Score 0.719 Round 4: 284 peptides, 26 chains. Longest chain 29 peptides. Score 0.699 Round 5: 297 peptides, 30 chains. Longest chain 27 peptides. Score 0.688 Taking the results from Round 2 Chains 25, Residues 266, Estimated correctness of the model 73.2 % 4 chains (71 residues) have been docked in sequence Building loops using Loopy2018 25 chains (266 residues) following loop building 4 chains (71 residues) in sequence following loop building ------------------------------------------------------ 8981 reflections ( 99.80 % complete ) and 5405 restraints for refining 2936 atoms. 4054 conditional restraints added. Observations/parameters ratio is 0.76 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2516 (Rfree = 0.000) for 2936 atoms. Found 13 (13 requested) and removed 21 (13 requested) atoms. Cycle 42: After refmac, R = 0.2348 (Rfree = 0.000) for 2926 atoms. Found 10 (13 requested) and removed 16 (13 requested) atoms. Cycle 43: After refmac, R = 0.2325 (Rfree = 0.000) for 2915 atoms. Found 6 (13 requested) and removed 13 (13 requested) atoms. Cycle 44: After refmac, R = 0.2275 (Rfree = 0.000) for 2906 atoms. Found 4 (13 requested) and removed 13 (13 requested) atoms. Cycle 45: After refmac, R = 0.2270 (Rfree = 0.000) for 2897 atoms. Found 3 (12 requested) and removed 13 (12 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.12 2.84 Search for helices and strands: 0 residues in 0 chains, 2955 seeds are put forward NCS extension: 22 residues added (6 deleted due to clashes), 2977 seeds are put forward Round 1: 271 peptides, 31 chains. Longest chain 21 peptides. Score 0.624 Round 2: 296 peptides, 24 chains. Longest chain 41 peptides. Score 0.737 Round 3: 292 peptides, 28 chains. Longest chain 23 peptides. Score 0.696 Round 4: 280 peptides, 22 chains. Longest chain 41 peptides. Score 0.727 Round 5: 287 peptides, 26 chains. Longest chain 28 peptides. Score 0.704 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 26, Residues 272, Estimated correctness of the model 72.6 % 5 chains (100 residues) have been docked in sequence Sequence coverage is 36 % Consider running further cycles of model building using 2p97-3_warpNtrace.pdb as input Building loops using Loopy2018 26 chains (272 residues) following loop building 5 chains (100 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 8981 reflections ( 99.80 % complete ) and 5181 restraints for refining 2936 atoms. 3685 conditional restraints added. Observations/parameters ratio is 0.76 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2576 (Rfree = 0.000) for 2936 atoms. Found 0 (13 requested) and removed 8 (13 requested) atoms. Cycle 47: After refmac, R = 0.2434 (Rfree = 0.000) for 2921 atoms. Found 0 (13 requested) and removed 4 (13 requested) atoms. Cycle 48: After refmac, R = 0.2308 (Rfree = 0.000) for 2914 atoms. Found 0 (13 requested) and removed 0 (13 requested) atoms. Cycle 49: After refmac, R = 0.2282 (Rfree = 0.000) for 2912 atoms. Found 0 (13 requested) and removed 3 (13 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 08:17:12 GMT 2018 Job finished. TimeTaking 46.29 Used memory is bytes: 2154352