Sun 23 Dec 23:43:14 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 2gnr-1.8-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2gnr-1.8-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2gnr-1.8-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2gnr-1.8-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/2gnr-1.8-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2gnr-1.8-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 ============================================================ Sun 23 Dec 23:43:18 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/2gnr-1.8-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2gnr-1.8-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 299 and 0 Target number of residues in the AU: 299 Target solvent content: 0.5034 Checking the provided sequence file Detected sequence length: 145 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 290 Adjusted target solvent content: 0.52 Input MTZ file: 2gnr-1.8-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: 91 Cell parameters: 75.160 75.160 115.370 90.000 90.000 90.000 Input sequence file: 2gnr-1.8-parrot-mrncs.fasta_lf Building free atoms model in initial map for 2320 target number of atoms Had to go as low as 0.45 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 1 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: 75.160 1.800 Wilson plot Bfac: 24.00 31332 reflections ( 99.81 % complete ) and 0 restraints for refining 2569 atoms. Observations/parameters ratio is 3.05 ------------------------------------------------------ Starting model: R = 0.3354 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2918 (Rfree = 0.000) for 2569 atoms. Found 116 (118 requested) and removed 63 (59 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.01 1.96 NCS extension: 0 residues added, 2622 seeds are put forward Round 1: 227 peptides, 20 chains. Longest chain 32 peptides. Score 0.774 Round 2: 252 peptides, 9 chains. Longest chain 77 peptides. Score 0.903 Round 3: 259 peptides, 10 chains. Longest chain 82 peptides. Score 0.904 Round 4: 257 peptides, 9 chains. Longest chain 80 peptides. Score 0.908 Round 5: 259 peptides, 10 chains. Longest chain 80 peptides. Score 0.904 Taking the results from Round 4 Chains 9, Residues 248, Estimated correctness of the model 99.4 % 6 chains (227 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 40 A Built loop between residues 57 A and 60 A Built loop between residues 26 B and 31 B Built loop between residues 57 B and 60 B 5 chains (259 residues) following loop building 2 chains (238 residues) in sequence following loop building ------------------------------------------------------ 31332 reflections ( 99.81 % complete ) and 2671 restraints for refining 2425 atoms. 648 conditional restraints added. Observations/parameters ratio is 3.23 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2959 (Rfree = 0.000) for 2425 atoms. Found 83 (112 requested) and removed 59 (56 requested) atoms. Cycle 2: After refmac, R = 0.2523 (Rfree = 0.000) for 2443 atoms. Found 88 (111 requested) and removed 51 (56 requested) atoms. Cycle 3: After refmac, R = 0.2335 (Rfree = 0.000) for 2470 atoms. Found 73 (109 requested) and removed 33 (57 requested) atoms. Cycle 4: After refmac, R = 0.2203 (Rfree = 0.000) for 2505 atoms. Found 65 (110 requested) and removed 23 (57 requested) atoms. Cycle 5: After refmac, R = 0.2106 (Rfree = 0.000) for 2539 atoms. Found 52 (112 requested) and removed 26 (58 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.98 1.93 NCS extension: 14 residues added (2 deleted due to clashes), 2581 seeds are put forward Round 1: 262 peptides, 6 chains. Longest chain 109 peptides. Score 0.930 Round 2: 260 peptides, 7 chains. Longest chain 80 peptides. Score 0.923 Round 3: 260 peptides, 8 chains. Longest chain 80 peptides. Score 0.917 Round 4: 260 peptides, 8 chains. Longest chain 80 peptides. Score 0.917 Round 5: 260 peptides, 9 chains. Longest chain 80 peptides. Score 0.911 Taking the results from Round 1 Chains 6, Residues 256, Estimated correctness of the model 99.6 % 4 chains (249 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 27 A and 31 A Built loop between residues 56 B and 60 B 4 chains (262 residues) following loop building 2 chains (255 residues) in sequence following loop building ------------------------------------------------------ 31332 reflections ( 99.81 % complete ) and 2552 restraints for refining 2492 atoms. 426 conditional restraints added. Observations/parameters ratio is 3.14 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2201 (Rfree = 0.000) for 2492 atoms. Found 87 (110 requested) and removed 55 (57 requested) atoms. Cycle 7: After refmac, R = 0.2073 (Rfree = 0.000) for 2521 atoms. Found 66 (109 requested) and removed 23 (58 requested) atoms. Cycle 8: After refmac, R = 0.1984 (Rfree = 0.000) for 2560 atoms. Found 57 (111 requested) and removed 27 (59 requested) atoms. Cycle 9: After refmac, R = 0.1940 (Rfree = 0.000) for 2588 atoms. Found 46 (112 requested) and removed 28 (59 requested) atoms. Cycle 10: After refmac, R = 0.1896 (Rfree = 0.000) for 2603 atoms. Found 51 (110 requested) and removed 33 (60 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.97 1.92 NCS extension: 0 residues added, 2621 seeds are put forward Round 1: 262 peptides, 7 chains. Longest chain 80 peptides. Score 0.924 Round 2: 265 peptides, 6 chains. Longest chain 80 peptides. Score 0.932 Round 3: 263 peptides, 8 chains. Longest chain 80 peptides. Score 0.919 Round 4: 264 peptides, 7 chains. Longest chain 80 peptides. Score 0.926 Round 5: 264 peptides, 7 chains. Longest chain 80 peptides. Score 0.926 Taking the results from Round 2 Chains 6, Residues 259, Estimated correctness of the model 99.6 % 4 chains (251 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 58 A and 61 A Built loop between residues 57 B and 60 B 4 chains (263 residues) following loop building 2 chains (255 residues) in sequence following loop building ------------------------------------------------------ 31332 reflections ( 99.81 % complete ) and 2540 restraints for refining 2510 atoms. 410 conditional restraints added. Observations/parameters ratio is 3.12 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2092 (Rfree = 0.000) for 2510 atoms. Found 89 (104 requested) and removed 46 (58 requested) atoms. Cycle 12: After refmac, R = 0.1971 (Rfree = 0.000) for 2550 atoms. Found 55 (103 requested) and removed 24 (58 requested) atoms. Cycle 13: After refmac, R = 0.1919 (Rfree = 0.000) for 2575 atoms. Found 66 (105 requested) and removed 26 (59 requested) atoms. Cycle 14: After refmac, R = 0.1882 (Rfree = 0.000) for 2614 atoms. Found 47 (106 requested) and removed 40 (60 requested) atoms. Cycle 15: After refmac, R = 0.1863 (Rfree = 0.000) for 2616 atoms. Found 50 (104 requested) and removed 31 (60 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.97 1.92 NCS extension: 0 residues added, 2635 seeds are put forward Round 1: 262 peptides, 7 chains. Longest chain 80 peptides. Score 0.924 Round 2: 262 peptides, 8 chains. Longest chain 82 peptides. Score 0.919 Round 3: 260 peptides, 9 chains. Longest chain 80 peptides. Score 0.911 Round 4: 261 peptides, 8 chains. Longest chain 80 peptides. Score 0.918 Round 5: 260 peptides, 8 chains. Longest chain 80 peptides. Score 0.917 Taking the results from Round 1 Chains 7, Residues 255, Estimated correctness of the model 99.5 % 5 chains (247 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 56 A and 60 A Built loop between residues 27 B and 31 B Built loop between residues 57 B and 60 B 4 chains (263 residues) following loop building 2 chains (255 residues) in sequence following loop building ------------------------------------------------------ 31332 reflections ( 99.81 % complete ) and 2546 restraints for refining 2521 atoms. 416 conditional restraints added. Observations/parameters ratio is 3.11 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2023 (Rfree = 0.000) for 2521 atoms. Found 89 (97 requested) and removed 46 (58 requested) atoms. Cycle 17: After refmac, R = 0.1962 (Rfree = 0.000) for 2561 atoms. Found 56 (97 requested) and removed 42 (59 requested) atoms. Cycle 18: After refmac, R = 0.1906 (Rfree = 0.000) for 2571 atoms. Found 71 (94 requested) and removed 29 (59 requested) atoms. Cycle 19: After refmac, R = 0.1865 (Rfree = 0.000) for 2608 atoms. Found 55 (96 requested) and removed 40 (60 requested) atoms. Cycle 20: After refmac, R = 0.1835 (Rfree = 0.000) for 2621 atoms. Found 60 (94 requested) and removed 45 (60 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.96 1.91 NCS extension: 0 residues added, 2636 seeds are put forward Round 1: 263 peptides, 7 chains. Longest chain 79 peptides. Score 0.925 Round 2: 263 peptides, 7 chains. Longest chain 86 peptides. Score 0.925 Round 3: 264 peptides, 7 chains. Longest chain 80 peptides. Score 0.926 Round 4: 262 peptides, 8 chains. Longest chain 86 peptides. Score 0.919 Round 5: 262 peptides, 8 chains. Longest chain 80 peptides. Score 0.919 Taking the results from Round 3 Chains 7, Residues 257, Estimated correctness of the model 99.6 % 5 chains (248 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 57 A and 60 A Built loop between residues 28 B and 31 B Built loop between residues 57 B and 60 B 4 chains (263 residues) following loop building 2 chains (254 residues) in sequence following loop building ------------------------------------------------------ 31332 reflections ( 99.81 % complete ) and 2549 restraints for refining 2502 atoms. 431 conditional restraints added. Observations/parameters ratio is 3.13 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2052 (Rfree = 0.000) for 2502 atoms. Found 87 (87 requested) and removed 39 (57 requested) atoms. Cycle 22: After refmac, R = 0.1954 (Rfree = 0.000) for 2547 atoms. Found 71 (89 requested) and removed 27 (58 requested) atoms. Cycle 23: After refmac, R = 0.1897 (Rfree = 0.000) for 2586 atoms. Found 62 (90 requested) and removed 41 (59 requested) atoms. Cycle 24: After refmac, R = 0.1855 (Rfree = 0.000) for 2606 atoms. Found 63 (89 requested) and removed 36 (60 requested) atoms. Cycle 25: After refmac, R = 0.1824 (Rfree = 0.000) for 2631 atoms. Found 66 (87 requested) and removed 37 (60 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.96 1.91 NCS extension: 0 residues added, 2661 seeds are put forward Round 1: 263 peptides, 7 chains. Longest chain 80 peptides. Score 0.925 Round 2: 260 peptides, 7 chains. Longest chain 79 peptides. Score 0.923 Round 3: 259 peptides, 8 chains. Longest chain 79 peptides. Score 0.916 Round 4: 262 peptides, 8 chains. Longest chain 80 peptides. Score 0.919 Round 5: 261 peptides, 9 chains. Longest chain 80 peptides. Score 0.912 Taking the results from Round 1 Chains 7, Residues 256, Estimated correctness of the model 99.6 % 5 chains (247 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 57 A and 60 A Built loop between residues 27 B and 31 B Built loop between residues 57 B and 60 B 4 chains (263 residues) following loop building 2 chains (254 residues) in sequence following loop building ------------------------------------------------------ 31332 reflections ( 99.81 % complete ) and 2554 restraints for refining 2531 atoms. 436 conditional restraints added. Observations/parameters ratio is 3.09 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2035 (Rfree = 0.000) for 2531 atoms. Found 82 (82 requested) and removed 43 (58 requested) atoms. Cycle 27: After refmac, R = 0.1943 (Rfree = 0.000) for 2565 atoms. Found 61 (80 requested) and removed 25 (59 requested) atoms. Cycle 28: After refmac, R = 0.1880 (Rfree = 0.000) for 2598 atoms. Found 65 (82 requested) and removed 26 (60 requested) atoms. Cycle 29: After refmac, R = 0.1823 (Rfree = 0.000) for 2635 atoms. Found 56 (82 requested) and removed 34 (60 requested) atoms. Cycle 30: After refmac, R = 0.1816 (Rfree = 0.000) for 2655 atoms. Found 49 (81 requested) and removed 46 (61 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.96 1.91 NCS extension: 0 residues added, 2660 seeds are put forward Round 1: 263 peptides, 7 chains. Longest chain 80 peptides. Score 0.925 Round 2: 264 peptides, 7 chains. Longest chain 80 peptides. Score 0.926 Round 3: 262 peptides, 9 chains. Longest chain 80 peptides. Score 0.913 Round 4: 262 peptides, 9 chains. Longest chain 80 peptides. Score 0.913 Round 5: 263 peptides, 8 chains. Longest chain 80 peptides. Score 0.919 Taking the results from Round 2 Chains 7, Residues 257, Estimated correctness of the model 99.6 % 5 chains (249 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 57 A and 60 A Built loop between residues 28 B and 31 B Built loop between residues 57 B and 60 B 4 chains (263 residues) following loop building 2 chains (255 residues) in sequence following loop building ------------------------------------------------------ 31332 reflections ( 99.81 % complete ) and 2525 restraints for refining 2537 atoms. 395 conditional restraints added. Observations/parameters ratio is 3.09 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2017 (Rfree = 0.000) for 2537 atoms. Found 75 (75 requested) and removed 41 (58 requested) atoms. Cycle 32: After refmac, R = 0.1915 (Rfree = 0.000) for 2566 atoms. Found 73 (73 requested) and removed 26 (59 requested) atoms. Cycle 33: After refmac, R = 0.1870 (Rfree = 0.000) for 2611 atoms. Found 64 (74 requested) and removed 33 (60 requested) atoms. Cycle 34: After refmac, R = 0.1837 (Rfree = 0.000) for 2639 atoms. Found 71 (73 requested) and removed 39 (60 requested) atoms. Cycle 35: After refmac, R = 0.1818 (Rfree = 0.000) for 2670 atoms. Found 59 (71 requested) and removed 60 (61 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.96 1.91 NCS extension: 0 residues added, 2671 seeds are put forward Round 1: 263 peptides, 7 chains. Longest chain 80 peptides. Score 0.925 Round 2: 264 peptides, 6 chains. Longest chain 80 peptides. Score 0.931 Round 3: 261 peptides, 9 chains. Longest chain 80 peptides. Score 0.912 Round 4: 262 peptides, 7 chains. Longest chain 80 peptides. Score 0.924 Round 5: 261 peptides, 9 chains. Longest chain 80 peptides. Score 0.912 Taking the results from Round 2 Chains 6, Residues 258, Estimated correctness of the model 99.6 % 4 chains (250 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 57 A and 60 A Built loop between residues 56 B and 60 B 4 chains (263 residues) following loop building 2 chains (255 residues) in sequence following loop building ------------------------------------------------------ 31332 reflections ( 99.81 % complete ) and 2552 restraints for refining 2545 atoms. 422 conditional restraints added. Observations/parameters ratio is 3.08 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1987 (Rfree = 0.000) for 2545 atoms. Found 66 (66 requested) and removed 36 (58 requested) atoms. Cycle 37: After refmac, R = 0.1898 (Rfree = 0.000) for 2574 atoms. Found 64 (64 requested) and removed 22 (59 requested) atoms. Cycle 38: After refmac, R = 0.1850 (Rfree = 0.000) for 2614 atoms. Found 59 (65 requested) and removed 35 (60 requested) atoms. Cycle 39: After refmac, R = 0.1812 (Rfree = 0.000) for 2636 atoms. Found 63 (63 requested) and removed 39 (60 requested) atoms. Cycle 40: After refmac, R = 0.1782 (Rfree = 0.000) for 2659 atoms. Found 60 (61 requested) and removed 45 (61 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.96 1.91 NCS extension: 0 residues added, 2675 seeds are put forward Round 1: 263 peptides, 7 chains. Longest chain 79 peptides. Score 0.925 Round 2: 264 peptides, 7 chains. Longest chain 80 peptides. Score 0.926 Round 3: 262 peptides, 9 chains. Longest chain 80 peptides. Score 0.913 Round 4: 263 peptides, 7 chains. Longest chain 80 peptides. Score 0.925 Round 5: 264 peptides, 9 chains. Longest chain 80 peptides. Score 0.915 Taking the results from Round 2 Chains 7, Residues 257, Estimated correctness of the model 99.6 % 5 chains (247 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 57 A and 60 A Built loop between residues 27 B and 31 B Built loop between residues 57 B and 60 B 4 chains (264 residues) following loop building 2 chains (254 residues) in sequence following loop building ------------------------------------------------------ 31332 reflections ( 99.81 % complete ) and 2579 restraints for refining 2547 atoms. 457 conditional restraints added. Observations/parameters ratio is 3.08 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2009 (Rfree = 0.000) for 2547 atoms. Found 58 (58 requested) and removed 43 (58 requested) atoms. Cycle 42: After refmac, R = 0.1922 (Rfree = 0.000) for 2558 atoms. Found 59 (59 requested) and removed 16 (59 requested) atoms. Cycle 43: After refmac, R = 0.1847 (Rfree = 0.000) for 2601 atoms. Found 55 (60 requested) and removed 26 (60 requested) atoms. Cycle 44: After refmac, R = 0.1829 (Rfree = 0.000) for 2626 atoms. Found 60 (60 requested) and removed 35 (60 requested) atoms. Cycle 45: After refmac, R = 0.1815 (Rfree = 0.000) for 2651 atoms. Found 59 (61 requested) and removed 41 (61 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.96 1.91 NCS extension: 0 residues added, 2671 seeds are put forward Round 1: 262 peptides, 7 chains. Longest chain 80 peptides. Score 0.924 Round 2: 263 peptides, 7 chains. Longest chain 80 peptides. Score 0.925 Round 3: 262 peptides, 8 chains. Longest chain 80 peptides. Score 0.919 Round 4: 262 peptides, 9 chains. Longest chain 80 peptides. Score 0.913 Round 5: 263 peptides, 7 chains. Longest chain 80 peptides. Score 0.925 Taking the results from Round 5 Last building cycle: Chain fragments will be rearranged Chains 7, Residues 256, Estimated correctness of the model 99.6 % 5 chains (248 residues) have been docked in sequence Sequence coverage is 96 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 57 A and 60 A Built loop between residues 28 B and 31 B Built loop between residues 57 B and 60 B 4 chains (262 residues) following loop building 2 chains (254 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 31332 reflections ( 99.81 % complete ) and 2114 restraints for refining 2070 atoms. Observations/parameters ratio is 3.78 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2825 (Rfree = 0.000) for 2070 atoms. Found 47 (47 requested) and removed 0 (47 requested) atoms. Cycle 47: After refmac, R = 0.2663 (Rfree = 0.000) for 2070 atoms. Found 18 (48 requested) and removed 0 (48 requested) atoms. Cycle 48: After refmac, R = 0.2524 (Rfree = 0.000) for 2070 atoms. Found 13 (49 requested) and removed 4 (49 requested) atoms. Cycle 49: After refmac, R = 0.2447 (Rfree = 0.000) for 2070 atoms. TimeTaking 38.25