null Mon 24 Dec 01:00:17 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 1vqy-3.2-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/1vqy-3.2-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/1vqy-3.2-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vqy-3.2-parrot-mrncs 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/mrncs/ArpWArp/wArpResults/WorkingDir/1vqy-3.2-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vqy-3.2-parrot-mrncs ############### 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 01:00:22 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/mrncs/ArpWArp/wArpResults/WorkingDir/1vqy-3.2-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vqy-3.2-parrot-mrncs/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 829 and 0 Target number of residues in the AU: 829 Target solvent content: 0.5420 Checking the provided sequence file Detected sequence length: 116 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 8 Adjusted target number of residues: 928 Adjusted target solvent content: 0.49 Input MTZ file: 1vqy-3.2-parrot-mrncs.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: 19 Cell parameters: 68.026 110.931 129.804 90.000 90.000 90.000 Input sequence file: 1vqy-3.2-parrot-mrncs.fasta_lf Building free atoms model in initial map for 7424 target number of atoms Had to go as low as 0.60 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: 29.074 3.200 Wilson plot Bfac: 33.34 16523 reflections ( 98.25 % complete ) and 0 restraints for refining 8222 atoms. Observations/parameters ratio is 0.50 ------------------------------------------------------ Starting model: R = 0.2805 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2351 (Rfree = 0.000) for 8222 atoms. Found 66 (73 requested) and removed 58 (36 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.71 2.75 Search for helices and strands: 0 residues in 0 chains, 8425 seeds are put forward NCS extension: 0 residues added, 8425 seeds are put forward Round 1: 537 peptides, 83 chains. Longest chain 21 peptides. Score 0.512 Round 2: 623 peptides, 75 chains. Longest chain 21 peptides. Score 0.660 Round 3: 651 peptides, 68 chains. Longest chain 28 peptides. Score 0.718 Round 4: 652 peptides, 62 chains. Longest chain 29 peptides. Score 0.743 Round 5: 694 peptides, 56 chains. Longest chain 50 peptides. Score 0.796 Taking the results from Round 5 Chains 60, Residues 638, Estimated correctness of the model 82.8 % 12 chains (259 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 52 C and 62 C 58 chains (642 residues) following loop building 11 chains (268 residues) in sequence following loop building ------------------------------------------------------ 16523 reflections ( 98.25 % complete ) and 11525 restraints for refining 6776 atoms. 7987 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2665 (Rfree = 0.000) for 6776 atoms. Found 59 (60 requested) and removed 62 (30 requested) atoms. Cycle 2: After refmac, R = 0.2478 (Rfree = 0.000) for 6650 atoms. Found 39 (59 requested) and removed 45 (30 requested) atoms. Cycle 3: After refmac, R = 0.2349 (Rfree = 0.000) for 6608 atoms. Found 22 (57 requested) and removed 39 (29 requested) atoms. Cycle 4: After refmac, R = 0.2293 (Rfree = 0.000) for 6566 atoms. Found 33 (55 requested) and removed 39 (29 requested) atoms. Cycle 5: After refmac, R = 0.2225 (Rfree = 0.000) for 6545 atoms. Found 21 (53 requested) and removed 33 (29 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.72 2.76 Search for helices and strands: 0 residues in 0 chains, 6734 seeds are put forward NCS extension: 15 residues added (3 deleted due to clashes), 6749 seeds are put forward Round 1: 662 peptides, 63 chains. Longest chain 33 peptides. Score 0.748 Round 2: 705 peptides, 60 chains. Longest chain 48 peptides. Score 0.790 Round 3: 698 peptides, 57 chains. Longest chain 63 peptides. Score 0.795 Round 4: 694 peptides, 57 chains. Longest chain 32 peptides. Score 0.793 Round 5: 674 peptides, 61 chains. Longest chain 47 peptides. Score 0.764 Taking the results from Round 3 Chains 60, Residues 641, Estimated correctness of the model 82.7 % 13 chains (298 residues) have been docked in sequence Building loops using Loopy2018 60 chains (641 residues) following loop building 13 chains (298 residues) in sequence following loop building ------------------------------------------------------ 16523 reflections ( 98.25 % complete ) and 11381 restraints for refining 6775 atoms. 7613 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2603 (Rfree = 0.000) for 6775 atoms. Found 46 (54 requested) and removed 58 (30 requested) atoms. Cycle 7: After refmac, R = 0.2343 (Rfree = 0.000) for 6727 atoms. Found 22 (53 requested) and removed 36 (30 requested) atoms. Cycle 8: After refmac, R = 0.2222 (Rfree = 0.000) for 6678 atoms. Found 16 (52 requested) and removed 35 (30 requested) atoms. Cycle 9: After refmac, R = 0.2188 (Rfree = 0.000) for 6652 atoms. Found 14 (50 requested) and removed 32 (29 requested) atoms. Cycle 10: After refmac, R = 0.2121 (Rfree = 0.000) for 6622 atoms. Found 10 (48 requested) and removed 32 (29 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.72 2.76 Search for helices and strands: 0 residues in 0 chains, 6771 seeds are put forward NCS extension: 12 residues added (4 deleted due to clashes), 6783 seeds are put forward Round 1: 644 peptides, 67 chains. Longest chain 46 peptides. Score 0.716 Round 2: 665 peptides, 63 chains. Longest chain 36 peptides. Score 0.750 Round 3: 674 peptides, 58 chains. Longest chain 43 peptides. Score 0.775 Round 4: 686 peptides, 61 chains. Longest chain 33 peptides. Score 0.773 Round 5: 682 peptides, 60 chains. Longest chain 36 peptides. Score 0.774 Taking the results from Round 3 Chains 66, Residues 616, Estimated correctness of the model 79.4 % 14 chains (255 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 56 A and 60 A Built loop between residues 58 C and 65 C Built loop between residues 76 C and 86 C Built loop between residues 57 D and 62 D 61 chains (625 residues) following loop building 10 chains (277 residues) in sequence following loop building ------------------------------------------------------ 16523 reflections ( 98.25 % complete ) and 11765 restraints for refining 6775 atoms. 8242 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2539 (Rfree = 0.000) for 6775 atoms. Found 40 (48 requested) and removed 64 (30 requested) atoms. Cycle 12: After refmac, R = 0.2313 (Rfree = 0.000) for 6709 atoms. Found 14 (47 requested) and removed 43 (30 requested) atoms. Cycle 13: After refmac, R = 0.2263 (Rfree = 0.000) for 6660 atoms. Found 25 (45 requested) and removed 32 (29 requested) atoms. Cycle 14: After refmac, R = 0.2190 (Rfree = 0.000) for 6636 atoms. Found 24 (44 requested) and removed 34 (29 requested) atoms. Cycle 15: After refmac, R = 0.2088 (Rfree = 0.000) for 6615 atoms. Found 14 (42 requested) and removed 29 (29 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.73 2.77 Search for helices and strands: 0 residues in 0 chains, 6807 seeds are put forward NCS extension: 21 residues added (38 deleted due to clashes), 6828 seeds are put forward Round 1: 624 peptides, 63 chains. Longest chain 29 peptides. Score 0.715 Round 2: 676 peptides, 61 chains. Longest chain 38 peptides. Score 0.766 Round 3: 657 peptides, 56 chains. Longest chain 41 peptides. Score 0.770 Round 4: 642 peptides, 61 chains. Longest chain 28 peptides. Score 0.739 Round 5: 666 peptides, 62 chains. Longest chain 42 peptides. Score 0.754 Taking the results from Round 3 Chains 67, Residues 601, Estimated correctness of the model 78.6 % 14 chains (231 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 58 A and 62 A Built loop between residues 57 E and 64 E 63 chains (608 residues) following loop building 12 chains (240 residues) in sequence following loop building ------------------------------------------------------ 16523 reflections ( 98.25 % complete ) and 12169 restraints for refining 6777 atoms. 8853 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2493 (Rfree = 0.000) for 6777 atoms. Found 42 (42 requested) and removed 61 (30 requested) atoms. Cycle 17: After refmac, R = 0.2314 (Rfree = 0.000) for 6732 atoms. Found 20 (41 requested) and removed 44 (30 requested) atoms. Cycle 18: After refmac, R = 0.2298 (Rfree = 0.000) for 6686 atoms. Found 21 (40 requested) and removed 32 (30 requested) atoms. Cycle 19: After refmac, R = 0.2156 (Rfree = 0.000) for 6660 atoms. Found 14 (38 requested) and removed 30 (29 requested) atoms. Cycle 20: After refmac, R = 0.2128 (Rfree = 0.000) for 6635 atoms. Found 10 (37 requested) and removed 29 (29 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.69 2.73 Search for helices and strands: 0 residues in 0 chains, 6826 seeds are put forward NCS extension: 23 residues added (6 deleted due to clashes), 6849 seeds are put forward Round 1: 618 peptides, 68 chains. Longest chain 27 peptides. Score 0.687 Round 2: 671 peptides, 60 chains. Longest chain 48 peptides. Score 0.766 Round 3: 676 peptides, 63 chains. Longest chain 24 peptides. Score 0.759 Round 4: 679 peptides, 62 chains. Longest chain 35 peptides. Score 0.765 Round 5: 688 peptides, 62 chains. Longest chain 35 peptides. Score 0.771 Taking the results from Round 5 Chains 72, Residues 626, Estimated correctness of the model 78.8 % 14 chains (223 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 46 E and 50 E Built loop between residues 56 F and 67 F 70 chains (632 residues) following loop building 12 chains (236 residues) in sequence following loop building ------------------------------------------------------ 16523 reflections ( 98.25 % complete ) and 11864 restraints for refining 6777 atoms. 8516 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2567 (Rfree = 0.000) for 6777 atoms. Found 36 (36 requested) and removed 64 (30 requested) atoms. Cycle 22: After refmac, R = 0.2355 (Rfree = 0.000) for 6729 atoms. Found 33 (35 requested) and removed 37 (30 requested) atoms. Cycle 23: After refmac, R = 0.2248 (Rfree = 0.000) for 6720 atoms. Found 12 (34 requested) and removed 31 (30 requested) atoms. Cycle 24: After refmac, R = 0.2201 (Rfree = 0.000) for 6690 atoms. Found 13 (32 requested) and removed 31 (30 requested) atoms. Cycle 25: After refmac, R = 0.2163 (Rfree = 0.000) for 6667 atoms. Found 4 (31 requested) and removed 29 (29 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.68 2.72 Search for helices and strands: 0 residues in 0 chains, 6851 seeds are put forward NCS extension: 21 residues added (7 deleted due to clashes), 6872 seeds are put forward Round 1: 588 peptides, 71 chains. Longest chain 27 peptides. Score 0.642 Round 2: 623 peptides, 58 chains. Longest chain 43 peptides. Score 0.735 Round 3: 629 peptides, 65 chains. Longest chain 30 peptides. Score 0.711 Round 4: 631 peptides, 66 chains. Longest chain 24 peptides. Score 0.708 Round 5: 646 peptides, 65 chains. Longest chain 26 peptides. Score 0.726 Taking the results from Round 2 Chains 60, Residues 565, Estimated correctness of the model 72.3 % 10 chains (196 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 57 A and 62 A Built loop between residues 45 B and 55 B 58 chains (576 residues) following loop building 8 chains (209 residues) in sequence following loop building ------------------------------------------------------ 16523 reflections ( 98.25 % complete ) and 12501 restraints for refining 6776 atoms. 9503 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2465 (Rfree = 0.000) for 6776 atoms. Found 30 (30 requested) and removed 52 (30 requested) atoms. Cycle 27: After refmac, R = 0.2266 (Rfree = 0.000) for 6740 atoms. Found 30 (30 requested) and removed 37 (30 requested) atoms. Cycle 28: After refmac, R = 0.2169 (Rfree = 0.000) for 6719 atoms. Found 17 (30 requested) and removed 31 (30 requested) atoms. Cycle 29: After refmac, R = 0.2128 (Rfree = 0.000) for 6697 atoms. Found 12 (30 requested) and removed 30 (30 requested) atoms. Cycle 30: After refmac, R = 0.2084 (Rfree = 0.000) for 6676 atoms. Found 10 (29 requested) and removed 29 (29 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.71 2.75 Search for helices and strands: 0 residues in 0 chains, 6872 seeds are put forward NCS extension: 35 residues added (13 deleted due to clashes), 6907 seeds are put forward Round 1: 581 peptides, 73 chains. Longest chain 21 peptides. Score 0.624 Round 2: 640 peptides, 65 chains. Longest chain 33 peptides. Score 0.721 Round 3: 627 peptides, 72 chains. Longest chain 26 peptides. Score 0.678 Round 4: 622 peptides, 61 chains. Longest chain 31 peptides. Score 0.722 Round 5: 634 peptides, 60 chains. Longest chain 48 peptides. Score 0.736 Taking the results from Round 5 Chains 62, Residues 574, Estimated correctness of the model 72.4 % 10 chains (185 residues) have been docked in sequence Building loops using Loopy2018 62 chains (574 residues) following loop building 10 chains (185 residues) in sequence following loop building ------------------------------------------------------ 16523 reflections ( 98.25 % complete ) and 12500 restraints for refining 6776 atoms. 9485 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2474 (Rfree = 0.000) for 6776 atoms. Found 30 (30 requested) and removed 52 (30 requested) atoms. Cycle 32: After refmac, R = 0.2231 (Rfree = 0.000) for 6735 atoms. Found 30 (30 requested) and removed 38 (30 requested) atoms. Cycle 33: After refmac, R = 0.2124 (Rfree = 0.000) for 6708 atoms. Found 13 (30 requested) and removed 34 (30 requested) atoms. Cycle 34: After refmac, R = 0.2073 (Rfree = 0.000) for 6682 atoms. Found 14 (30 requested) and removed 31 (30 requested) atoms. Cycle 35: After refmac, R = 0.2062 (Rfree = 0.000) for 6664 atoms. Found 15 (29 requested) and removed 30 (29 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.73 2.77 Search for helices and strands: 0 residues in 0 chains, 6846 seeds are put forward NCS extension: 24 residues added (9 deleted due to clashes), 6870 seeds are put forward Round 1: 587 peptides, 63 chains. Longest chain 45 peptides. Score 0.679 Round 2: 594 peptides, 64 chains. Longest chain 30 peptides. Score 0.682 Round 3: 609 peptides, 65 chains. Longest chain 27 peptides. Score 0.692 Round 4: 622 peptides, 66 chains. Longest chain 46 peptides. Score 0.700 Round 5: 610 peptides, 63 chains. Longest chain 46 peptides. Score 0.702 Taking the results from Round 5 Chains 65, Residues 547, Estimated correctness of the model 65.6 % 6 chains (114 residues) have been docked in sequence Building loops using Loopy2018 65 chains (547 residues) following loop building 6 chains (114 residues) in sequence following loop building ------------------------------------------------------ 16523 reflections ( 98.25 % complete ) and 13393 restraints for refining 6776 atoms. 10783 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2357 (Rfree = 0.000) for 6776 atoms. Found 30 (30 requested) and removed 45 (30 requested) atoms. Cycle 37: After refmac, R = 0.2189 (Rfree = 0.000) for 6741 atoms. Found 27 (30 requested) and removed 34 (30 requested) atoms. Cycle 38: After refmac, R = 0.2116 (Rfree = 0.000) for 6729 atoms. Found 16 (30 requested) and removed 35 (30 requested) atoms. Cycle 39: After refmac, R = 0.2080 (Rfree = 0.000) for 6706 atoms. Found 20 (30 requested) and removed 30 (30 requested) atoms. Cycle 40: After refmac, R = 0.2044 (Rfree = 0.000) for 6695 atoms. Found 9 (30 requested) and removed 31 (30 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.71 2.75 Search for helices and strands: 0 residues in 0 chains, 6844 seeds are put forward NCS extension: 55 residues added (23 deleted due to clashes), 6899 seeds are put forward Round 1: 557 peptides, 68 chains. Longest chain 32 peptides. Score 0.622 Round 2: 588 peptides, 70 chains. Longest chain 34 peptides. Score 0.647 Round 3: 593 peptides, 69 chains. Longest chain 26 peptides. Score 0.657 Round 4: 595 peptides, 62 chains. Longest chain 23 peptides. Score 0.692 Round 5: 607 peptides, 66 chains. Longest chain 24 peptides. Score 0.685 Taking the results from Round 4 Chains 66, Residues 533, Estimated correctness of the model 63.5 % 10 chains (145 residues) have been docked in sequence ------------------------------------------------------ 16523 reflections ( 98.25 % complete ) and 13103 restraints for refining 6776 atoms. 10427 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2345 (Rfree = 0.000) for 6776 atoms. Found 30 (30 requested) and removed 37 (30 requested) atoms. Cycle 42: After refmac, R = 0.2190 (Rfree = 0.000) for 6753 atoms. Found 30 (30 requested) and removed 35 (30 requested) atoms. Cycle 43: After refmac, R = 0.2106 (Rfree = 0.000) for 6738 atoms. Found 13 (30 requested) and removed 30 (30 requested) atoms. Cycle 44: After refmac, R = 0.2070 (Rfree = 0.000) for 6713 atoms. Found 19 (30 requested) and removed 31 (30 requested) atoms. Cycle 45: After refmac, R = 0.2053 (Rfree = 0.000) for 6694 atoms. Found 11 (30 requested) and removed 30 (30 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.67 2.71 Search for helices and strands: 0 residues in 0 chains, 6873 seeds are put forward NCS extension: 11 residues added (8 deleted due to clashes), 6884 seeds are put forward Round 1: 509 peptides, 67 chains. Longest chain 23 peptides. Score 0.569 Round 2: 559 peptides, 69 chains. Longest chain 23 peptides. Score 0.619 Round 3: 581 peptides, 62 chains. Longest chain 25 peptides. Score 0.678 Round 4: 560 peptides, 61 chains. Longest chain 25 peptides. Score 0.661 Round 5: 570 peptides, 66 chains. Longest chain 24 peptides. Score 0.647 Taking the results from Round 3 Last building cycle: Chain fragments will be rearranged Chains 65, Residues 519, Estimated correctness of the model 60.4 % 6 chains (96 residues) have been docked in sequence Sequence coverage is 18 % Consider running further cycles of model building using 1vqy-3_warpNtrace.pdb as input Building loops using Loopy2018 65 chains (519 residues) following loop building 6 chains (96 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 16523 reflections ( 98.25 % complete ) and 13707 restraints for refining 6775 atoms. 11298 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2273 (Rfree = 0.000) for 6775 atoms. Found 0 (30 requested) and removed 30 (30 requested) atoms. Cycle 47: After refmac, R = 0.2209 (Rfree = 0.000) for 6730 atoms. Found 0 (30 requested) and removed 20 (30 requested) atoms. Cycle 48: After refmac, R = 0.2187 (Rfree = 0.000) for 6703 atoms. Found 0 (30 requested) and removed 8 (30 requested) atoms. Cycle 49: After refmac, R = 0.2171 (Rfree = 0.000) for 6693 atoms. Found 0 (30 requested) and removed 6 (30 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 02:23:54 GMT 2018 Job finished. TimeTaking 83.62 Used memory is bytes: 13258488