null Sun 23 Dec 22:22:52 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2afb-3.2-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2afb-3.2-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2afb-3.2-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2afb-3.2-parrot-hancs 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/hancs/ArpWArp/wArpResults/WorkingDir/2afb-3.2-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2afb-3.2-parrot-hancs ############### 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 ============================================================ Sun 23 Dec 22:23:01 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/hancs/ArpWArp/wArpResults/WorkingDir/2afb-3.2-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2afb-3.2-parrot-hancs/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 521 and 0 Target number of residues in the AU: 521 Target solvent content: 0.6155 Checking the provided sequence file Detected sequence length: 351 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 702 Adjusted target solvent content: 0.48 Input MTZ file: 2afb-3.2-parrot-hancs.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: 155 Cell parameters: 120.993 120.993 260.300 90.000 90.000 120.000 Input sequence file: 2afb-3.2-parrot-hancs.fasta_lf Building free atoms model in initial map for 5616 target number of atoms Had to go as low as 0.70 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: 97.203 3.200 Wilson plot Bfac: 59.24 12384 reflections ( 99.61 % complete ) and 0 restraints for refining 6208 atoms. Observations/parameters ratio is 0.50 ------------------------------------------------------ Starting model: R = 0.3106 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2383 (Rfree = 0.000) for 6208 atoms. Found 28 (55 requested) and removed 34 (27 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 3.17 3.26 Search for helices and strands: 0 residues in 0 chains, 6306 seeds are put forward NCS extension: 0 residues added, 6306 seeds are put forward Round 1: 360 peptides, 56 chains. Longest chain 20 peptides. Score 0.482 Round 2: 446 peptides, 59 chains. Longest chain 22 peptides. Score 0.611 Round 3: 450 peptides, 52 chains. Longest chain 34 peptides. Score 0.663 Round 4: 496 peptides, 44 chains. Longest chain 24 peptides. Score 0.764 Round 5: 498 peptides, 49 chains. Longest chain 38 peptides. Score 0.741 Taking the results from Round 4 Chains 50, Residues 452, Estimated correctness of the model 77.6 % 12 chains (161 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 62 B and 72 B 48 chains (454 residues) following loop building 11 chains (170 residues) in sequence following loop building ------------------------------------------------------ 12384 reflections ( 99.61 % complete ) and 9315 restraints for refining 5125 atoms. 6956 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2901 (Rfree = 0.000) for 5125 atoms. Found 46 (46 requested) and removed 64 (23 requested) atoms. Cycle 2: After refmac, R = 0.2808 (Rfree = 0.000) for 5018 atoms. Found 33 (44 requested) and removed 51 (22 requested) atoms. Cycle 3: After refmac, R = 0.2809 (Rfree = 0.000) for 4952 atoms. Found 21 (42 requested) and removed 43 (22 requested) atoms. Cycle 4: After refmac, R = 0.2749 (Rfree = 0.000) for 4893 atoms. Found 24 (41 requested) and removed 36 (22 requested) atoms. Cycle 5: After refmac, R = 0.2704 (Rfree = 0.000) for 4858 atoms. Found 22 (40 requested) and removed 34 (21 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.18 3.27 Search for helices and strands: 0 residues in 0 chains, 5038 seeds are put forward NCS extension: 26 residues added (1 deleted due to clashes), 5064 seeds are put forward Round 1: 445 peptides, 53 chains. Longest chain 22 peptides. Score 0.650 Round 2: 486 peptides, 48 chains. Longest chain 30 peptides. Score 0.732 Round 3: 485 peptides, 49 chains. Longest chain 29 peptides. Score 0.726 Round 4: 489 peptides, 46 chains. Longest chain 40 peptides. Score 0.746 Round 5: 499 peptides, 48 chains. Longest chain 30 peptides. Score 0.747 Taking the results from Round 5 Chains 54, Residues 451, Estimated correctness of the model 74.5 % 11 chains (167 residues) have been docked in sequence Building loops using Loopy2018 54 chains (451 residues) following loop building 11 chains (167 residues) in sequence following loop building ------------------------------------------------------ 12384 reflections ( 99.61 % complete ) and 9513 restraints for refining 5126 atoms. 7078 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2709 (Rfree = 0.000) for 5126 atoms. Found 26 (41 requested) and removed 44 (23 requested) atoms. Cycle 7: After refmac, R = 0.2613 (Rfree = 0.000) for 5069 atoms. Found 23 (40 requested) and removed 32 (22 requested) atoms. Cycle 8: After refmac, R = 0.2599 (Rfree = 0.000) for 5036 atoms. Found 18 (39 requested) and removed 29 (22 requested) atoms. Cycle 9: After refmac, R = 0.2890 (Rfree = 0.000) for 5010 atoms. Found 38 (38 requested) and removed 45 (22 requested) atoms. Cycle 10: After refmac, R = 0.2430 (Rfree = 0.000) for 4982 atoms. Found 9 (36 requested) and removed 26 (22 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 3.15 3.24 Search for helices and strands: 0 residues in 0 chains, 5138 seeds are put forward NCS extension: 20 residues added (16 deleted due to clashes), 5158 seeds are put forward Round 1: 476 peptides, 53 chains. Longest chain 30 peptides. Score 0.692 Round 2: 490 peptides, 42 chains. Longest chain 39 peptides. Score 0.768 Round 3: 486 peptides, 42 chains. Longest chain 49 peptides. Score 0.764 Round 4: 494 peptides, 45 chains. Longest chain 45 peptides. Score 0.757 Round 5: 499 peptides, 39 chains. Longest chain 47 peptides. Score 0.791 Taking the results from Round 5 Chains 50, Residues 460, Estimated correctness of the model 82.0 % 10 chains (198 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 154 A and 163 A 49 chains (468 residues) following loop building 9 chains (206 residues) in sequence following loop building ------------------------------------------------------ 12384 reflections ( 99.61 % complete ) and 9009 restraints for refining 5127 atoms. 6379 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2713 (Rfree = 0.000) for 5127 atoms. Found 31 (37 requested) and removed 44 (23 requested) atoms. Cycle 12: After refmac, R = 0.2444 (Rfree = 0.000) for 5081 atoms. Found 15 (35 requested) and removed 32 (22 requested) atoms. Cycle 13: After refmac, R = 0.2382 (Rfree = 0.000) for 5053 atoms. Found 20 (34 requested) and removed 26 (22 requested) atoms. Cycle 14: After refmac, R = 0.2369 (Rfree = 0.000) for 5035 atoms. Found 22 (33 requested) and removed 27 (22 requested) atoms. Cycle 15: After refmac, R = 0.2286 (Rfree = 0.000) for 5023 atoms. Found 14 (32 requested) and removed 25 (22 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 3.13 3.21 Search for helices and strands: 0 residues in 0 chains, 5174 seeds are put forward NCS extension: 51 residues added (7 deleted due to clashes), 5225 seeds are put forward Round 1: 458 peptides, 48 chains. Longest chain 28 peptides. Score 0.699 Round 2: 477 peptides, 41 chains. Longest chain 33 peptides. Score 0.759 Round 3: 466 peptides, 36 chains. Longest chain 40 peptides. Score 0.773 Round 4: 464 peptides, 41 chains. Longest chain 29 peptides. Score 0.745 Round 5: 481 peptides, 39 chains. Longest chain 40 peptides. Score 0.773 Taking the results from Round 5 Chains 42, Residues 442, Estimated correctness of the model 79.1 % 10 chains (227 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 34 A and 43 A Built loop between residues 46 A and 57 A 38 chains (457 residues) following loop building 8 chains (245 residues) in sequence following loop building ------------------------------------------------------ 12384 reflections ( 99.61 % complete ) and 8495 restraints for refining 5127 atoms. 5708 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2764 (Rfree = 0.000) for 5127 atoms. Found 32 (32 requested) and removed 52 (23 requested) atoms. Cycle 17: After refmac, R = 0.2458 (Rfree = 0.000) for 5075 atoms. Found 13 (31 requested) and removed 24 (22 requested) atoms. Cycle 18: After refmac, R = 0.2363 (Rfree = 0.000) for 5039 atoms. Found 7 (30 requested) and removed 27 (22 requested) atoms. Cycle 19: After refmac, R = 0.2336 (Rfree = 0.000) for 5003 atoms. Found 15 (29 requested) and removed 26 (22 requested) atoms. Cycle 20: After refmac, R = 0.2269 (Rfree = 0.000) for 4985 atoms. Found 11 (27 requested) and removed 25 (22 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.14 3.22 Search for helices and strands: 0 residues in 0 chains, 5126 seeds are put forward NCS extension: 54 residues added (13 deleted due to clashes), 5180 seeds are put forward Round 1: 434 peptides, 49 chains. Longest chain 28 peptides. Score 0.660 Round 2: 468 peptides, 44 chains. Longest chain 35 peptides. Score 0.734 Round 3: 463 peptides, 45 chains. Longest chain 31 peptides. Score 0.722 Round 4: 479 peptides, 40 chains. Longest chain 51 peptides. Score 0.766 Round 5: 474 peptides, 48 chains. Longest chain 27 peptides. Score 0.718 Taking the results from Round 4 Chains 48, Residues 439, Estimated correctness of the model 77.9 % 15 chains (266 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 318 A and 322 A 46 chains (441 residues) following loop building 14 chains (269 residues) in sequence following loop building ------------------------------------------------------ 12384 reflections ( 99.61 % complete ) and 8446 restraints for refining 5127 atoms. 5592 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2682 (Rfree = 0.000) for 5127 atoms. Found 28 (28 requested) and removed 47 (23 requested) atoms. Cycle 22: After refmac, R = 0.2449 (Rfree = 0.000) for 5079 atoms. Found 15 (26 requested) and removed 32 (22 requested) atoms. Cycle 23: After refmac, R = 0.2315 (Rfree = 0.000) for 5031 atoms. Found 7 (25 requested) and removed 27 (22 requested) atoms. Cycle 24: After refmac, R = 0.2319 (Rfree = 0.000) for 4988 atoms. Found 13 (24 requested) and removed 28 (22 requested) atoms. Cycle 25: After refmac, R = 0.2277 (Rfree = 0.000) for 4965 atoms. Found 18 (23 requested) and removed 23 (22 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.14 3.22 Search for helices and strands: 0 residues in 0 chains, 5078 seeds are put forward NCS extension: 22 residues added (7 deleted due to clashes), 5100 seeds are put forward Round 1: 434 peptides, 54 chains. Longest chain 23 peptides. Score 0.627 Round 2: 463 peptides, 43 chains. Longest chain 36 peptides. Score 0.733 Round 3: 468 peptides, 48 chains. Longest chain 33 peptides. Score 0.711 Round 4: 454 peptides, 45 chains. Longest chain 24 peptides. Score 0.711 Round 5: 444 peptides, 44 chains. Longest chain 44 peptides. Score 0.705 Taking the results from Round 2 Chains 46, Residues 420, Estimated correctness of the model 71.9 % 9 chains (146 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 77 B and 83 B 45 chains (422 residues) following loop building 8 chains (151 residues) in sequence following loop building ------------------------------------------------------ 12384 reflections ( 99.61 % complete ) and 9832 restraints for refining 5122 atoms. 7626 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2495 (Rfree = 0.000) for 5122 atoms. Found 21 (23 requested) and removed 41 (23 requested) atoms. Cycle 27: After refmac, R = 0.2451 (Rfree = 0.000) for 5083 atoms. Found 22 (22 requested) and removed 30 (22 requested) atoms. Cycle 28: After refmac, R = 0.2450 (Rfree = 0.000) for 5060 atoms. Found 22 (22 requested) and removed 28 (22 requested) atoms. Cycle 29: After refmac, R = 0.2424 (Rfree = 0.000) for 5038 atoms. Found 22 (22 requested) and removed 25 (22 requested) atoms. Cycle 30: After refmac, R = 0.2367 (Rfree = 0.000) for 5027 atoms. Found 22 (22 requested) and removed 23 (22 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.13 3.21 Search for helices and strands: 0 residues in 0 chains, 5197 seeds are put forward NCS extension: 31 residues added (16 deleted due to clashes), 5228 seeds are put forward Round 1: 407 peptides, 52 chains. Longest chain 33 peptides. Score 0.598 Round 2: 436 peptides, 50 chains. Longest chain 27 peptides. Score 0.656 Round 3: 448 peptides, 49 chains. Longest chain 36 peptides. Score 0.679 Round 4: 432 peptides, 45 chains. Longest chain 32 peptides. Score 0.683 Round 5: 445 peptides, 49 chains. Longest chain 36 peptides. Score 0.675 Taking the results from Round 4 Chains 50, Residues 387, Estimated correctness of the model 61.5 % 12 chains (157 residues) have been docked in sequence ------------------------------------------------------ 12384 reflections ( 99.61 % complete ) and 9884 restraints for refining 5126 atoms. 7774 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2546 (Rfree = 0.000) for 5126 atoms. Found 23 (23 requested) and removed 34 (23 requested) atoms. Cycle 32: After refmac, R = 0.2518 (Rfree = 0.000) for 5099 atoms. Found 22 (22 requested) and removed 27 (22 requested) atoms. Cycle 33: After refmac, R = 0.2453 (Rfree = 0.000) for 5079 atoms. Found 22 (22 requested) and removed 26 (22 requested) atoms. Cycle 34: After refmac, R = 0.2414 (Rfree = 0.000) for 5071 atoms. Found 22 (22 requested) and removed 25 (22 requested) atoms. Cycle 35: After refmac, R = 0.2300 (Rfree = 0.000) for 5057 atoms. Found 22 (22 requested) and removed 28 (22 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.13 3.21 Search for helices and strands: 0 residues in 0 chains, 5199 seeds are put forward NCS extension: 21 residues added (13 deleted due to clashes), 5220 seeds are put forward Round 1: 388 peptides, 53 chains. Longest chain 17 peptides. Score 0.559 Round 2: 428 peptides, 46 chains. Longest chain 36 peptides. Score 0.671 Round 3: 429 peptides, 47 chains. Longest chain 33 peptides. Score 0.666 Round 4: 407 peptides, 51 chains. Longest chain 36 peptides. Score 0.606 Round 5: 431 peptides, 53 chains. Longest chain 23 peptides. Score 0.629 Taking the results from Round 2 Chains 48, Residues 382, Estimated correctness of the model 58.8 % 4 chains (78 residues) have been docked in sequence ------------------------------------------------------ 12384 reflections ( 99.61 % complete ) and 10485 restraints for refining 5126 atoms. 8661 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2579 (Rfree = 0.000) for 5126 atoms. Found 23 (23 requested) and removed 45 (23 requested) atoms. Cycle 37: After refmac, R = 0.2447 (Rfree = 0.000) for 5087 atoms. Found 22 (22 requested) and removed 26 (22 requested) atoms. Cycle 38: After refmac, R = 0.2370 (Rfree = 0.000) for 5081 atoms. Found 16 (22 requested) and removed 27 (22 requested) atoms. Cycle 39: After refmac, R = 0.2740 (Rfree = 0.000) for 5050 atoms. Found 22 (22 requested) and removed 33 (22 requested) atoms. Cycle 40: After refmac, R = 0.2462 (Rfree = 0.000) for 5020 atoms. Found 22 (22 requested) and removed 26 (22 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.14 3.22 Search for helices and strands: 0 residues in 0 chains, 5141 seeds are put forward NCS extension: 24 residues added (15 deleted due to clashes), 5165 seeds are put forward Round 1: 370 peptides, 54 chains. Longest chain 26 peptides. Score 0.518 Round 2: 406 peptides, 50 chains. Longest chain 21 peptides. Score 0.611 Round 3: 400 peptides, 46 chains. Longest chain 36 peptides. Score 0.630 Round 4: 417 peptides, 46 chains. Longest chain 36 peptides. Score 0.656 Round 5: 416 peptides, 47 chains. Longest chain 32 peptides. Score 0.647 Taking the results from Round 4 Chains 47, Residues 371, Estimated correctness of the model 55.3 % 6 chains (74 residues) have been docked in sequence ------------------------------------------------------ 12384 reflections ( 99.61 % complete ) and 10536 restraints for refining 5127 atoms. 8784 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2419 (Rfree = 0.000) for 5127 atoms. Found 23 (23 requested) and removed 30 (23 requested) atoms. Cycle 42: After refmac, R = 0.2260 (Rfree = 0.000) for 5113 atoms. Found 16 (22 requested) and removed 26 (22 requested) atoms. Cycle 43: After refmac, R = 0.2841 (Rfree = 0.000) for 5093 atoms. Found 22 (22 requested) and removed 39 (22 requested) atoms. Cycle 44: After refmac, R = 0.2310 (Rfree = 0.000) for 5066 atoms. Found 21 (22 requested) and removed 25 (22 requested) atoms. Cycle 45: After refmac, R = 0.2269 (Rfree = 0.000) for 5055 atoms. Found 22 (22 requested) and removed 24 (22 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.15 3.24 Search for helices and strands: 0 residues in 0 chains, 5183 seeds are put forward NCS extension: 13 residues added (13 deleted due to clashes), 5196 seeds are put forward Round 1: 372 peptides, 59 chains. Longest chain 26 peptides. Score 0.480 Round 2: 424 peptides, 49 chains. Longest chain 33 peptides. Score 0.646 Round 3: 392 peptides, 52 chains. Longest chain 34 peptides. Score 0.573 Round 4: 403 peptides, 53 chains. Longest chain 25 peptides. Score 0.584 Round 5: 403 peptides, 46 chains. Longest chain 36 peptides. Score 0.635 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 51, Residues 375, Estimated correctness of the model 52.9 % 8 chains (91 residues) have been docked in sequence Sequence coverage is 24 % Consider running further cycles of model building using 2afb-3_warpNtrace.pdb as input Building loops using Loopy2018 Built loop between residues 82 A and 89 A Built loop between residues 32 B and 45 B 46 chains (381 residues) following loop building 6 chains (109 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 12384 reflections ( 99.61 % complete ) and 9673 restraints for refining 5024 atoms. 7905 conditional restraints added. Observations/parameters ratio is 0.62 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2554 (Rfree = 0.000) for 5024 atoms. Found 0 (22 requested) and removed 22 (22 requested) atoms. Cycle 47: After refmac, R = 0.2532 (Rfree = 0.000) for 4983 atoms. Found 0 (22 requested) and removed 22 (22 requested) atoms. Cycle 48: After refmac, R = 0.2492 (Rfree = 0.000) for 4951 atoms. Found 0 (22 requested) and removed 22 (22 requested) atoms. Cycle 49: After refmac, R = 0.2418 (Rfree = 0.000) for 4918 atoms. Found 0 (22 requested) and removed 22 (22 requested) atoms. Writing output files ... Normal termination of warpNtrace Sun 23 Dec 23:49:20 GMT 2018 Job finished. TimeTaking 86.47 Used memory is bytes: 20347480