Mon 24 Dec 01:06:12 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 1vpm-3.2-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/1vpm-3.2-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/1vpm-3.2-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vpm-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/1vpm-3.2-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vpm-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 01:06:17 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/1vpm-3.2-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vpm-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 358 and 0 Target number of residues in the AU: 358 Target solvent content: 0.6349 Checking the provided sequence file Detected sequence length: 169 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 3 Adjusted target number of residues: 507 Adjusted target solvent content: 0.48 Input MTZ file: 1vpm-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: 24 Cell parameters: 82.941 106.484 120.177 90.000 90.000 90.000 Input sequence file: 1vpm-3.2-parrot-mrncs.fasta_lf Building free atoms model in initial map for 4056 target number of atoms Had to go as low as 0.55 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: 79.699 3.200 Wilson plot Bfac: 68.98 8944 reflections ( 98.32 % complete ) and 0 restraints for refining 4487 atoms. Observations/parameters ratio is 0.50 ------------------------------------------------------ Starting model: R = 0.3088 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2916 (Rfree = 0.000) for 4487 atoms. Found 40 (40 requested) and removed 94 (20 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 3.21 3.30 Search for helices and strands: 0 residues in 0 chains, 4524 seeds are put forward NCS extension: 0 residues added, 4524 seeds are put forward Round 1: 255 peptides, 40 chains. Longest chain 14 peptides. Score 0.473 Round 2: 322 peptides, 37 chains. Longest chain 21 peptides. Score 0.662 Round 3: 332 peptides, 42 chains. Longest chain 22 peptides. Score 0.636 Round 4: 344 peptides, 32 chains. Longest chain 42 peptides. Score 0.740 Round 5: 348 peptides, 37 chains. Longest chain 35 peptides. Score 0.709 Taking the results from Round 4 Chains 35, Residues 312, Estimated correctness of the model 73.2 % 6 chains (95 residues) have been docked in sequence Building loops using Loopy2018 35 chains (312 residues) following loop building 6 chains (95 residues) in sequence following loop building ------------------------------------------------------ 8944 reflections ( 98.32 % complete ) and 7077 restraints for refining 3701 atoms. 5516 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2590 (Rfree = 0.000) for 3701 atoms. Found 24 (33 requested) and removed 53 (16 requested) atoms. Cycle 2: After refmac, R = 0.2445 (Rfree = 0.000) for 3603 atoms. Found 24 (31 requested) and removed 33 (16 requested) atoms. Cycle 3: After refmac, R = 0.2345 (Rfree = 0.000) for 3559 atoms. Found 18 (31 requested) and removed 29 (16 requested) atoms. Cycle 4: After refmac, R = 0.2185 (Rfree = 0.000) for 3525 atoms. Found 9 (29 requested) and removed 27 (15 requested) atoms. Cycle 5: After refmac, R = 0.2279 (Rfree = 0.000) for 3498 atoms. Found 13 (29 requested) and removed 20 (15 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.22 3.31 Search for helices and strands: 0 residues in 0 chains, 3606 seeds are put forward NCS extension: 31 residues added (18 deleted due to clashes), 3637 seeds are put forward Round 1: 329 peptides, 39 chains. Longest chain 26 peptides. Score 0.657 Round 2: 341 peptides, 31 chains. Longest chain 52 peptides. Score 0.743 Round 3: 353 peptides, 33 chains. Longest chain 58 peptides. Score 0.747 Round 4: 350 peptides, 34 chains. Longest chain 51 peptides. Score 0.735 Round 5: 324 peptides, 30 chains. Longest chain 41 peptides. Score 0.724 Taking the results from Round 3 Chains 38, Residues 320, Estimated correctness of the model 74.5 % 5 chains (117 residues) have been docked in sequence Building loops using Loopy2018 38 chains (320 residues) following loop building 5 chains (117 residues) in sequence following loop building ------------------------------------------------------ 8944 reflections ( 98.32 % complete ) and 6728 restraints for refining 3658 atoms. 5032 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2612 (Rfree = 0.000) for 3658 atoms. Found 27 (29 requested) and removed 54 (16 requested) atoms. Cycle 7: After refmac, R = 0.2417 (Rfree = 0.000) for 3599 atoms. Found 13 (28 requested) and removed 33 (16 requested) atoms. Cycle 8: After refmac, R = 0.2389 (Rfree = 0.000) for 3557 atoms. Found 18 (28 requested) and removed 32 (16 requested) atoms. Cycle 9: After refmac, R = 0.2209 (Rfree = 0.000) for 3531 atoms. Found 11 (26 requested) and removed 24 (15 requested) atoms. Cycle 10: After refmac, R = 0.2221 (Rfree = 0.000) for 3511 atoms. Found 12 (25 requested) and removed 24 (15 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 3.21 3.30 Search for helices and strands: 0 residues in 0 chains, 3597 seeds are put forward NCS extension: 36 residues added (47 deleted due to clashes), 3633 seeds are put forward Round 1: 322 peptides, 39 chains. Longest chain 25 peptides. Score 0.643 Round 2: 359 peptides, 28 chains. Longest chain 51 peptides. Score 0.789 Round 3: 365 peptides, 36 chains. Longest chain 51 peptides. Score 0.743 Round 4: 359 peptides, 29 chains. Longest chain 51 peptides. Score 0.783 Round 5: 363 peptides, 33 chains. Longest chain 51 peptides. Score 0.761 Taking the results from Round 2 Chains 30, Residues 331, Estimated correctness of the model 81.7 % 6 chains (132 residues) have been docked in sequence Building loops using Loopy2018 30 chains (331 residues) following loop building 6 chains (132 residues) in sequence following loop building ------------------------------------------------------ 8944 reflections ( 98.32 % complete ) and 6684 restraints for refining 3703 atoms. 4903 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2477 (Rfree = 0.000) for 3703 atoms. Found 26 (26 requested) and removed 40 (16 requested) atoms. Cycle 12: After refmac, R = 0.2230 (Rfree = 0.000) for 3675 atoms. Found 7 (26 requested) and removed 29 (16 requested) atoms. Cycle 13: After refmac, R = 0.2581 (Rfree = 0.000) for 3644 atoms. Found 24 (24 requested) and removed 42 (16 requested) atoms. Cycle 14: After refmac, R = 0.2266 (Rfree = 0.000) for 3611 atoms. Found 13 (24 requested) and removed 22 (16 requested) atoms. Failed to save intermediate PDB Cycle 15: After refmac, R = 0.2183 (Rfree = 0.000) for 3585 atoms. Found 10 (23 requested) and removed 21 (16 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 3.24 3.33 Search for helices and strands: 0 residues in 0 chains, 3665 seeds are put forward NCS extension: 27 residues added (29 deleted due to clashes), 3692 seeds are put forward Round 1: 310 peptides, 32 chains. Longest chain 47 peptides. Score 0.683 Round 2: 337 peptides, 34 chains. Longest chain 35 peptides. Score 0.714 Round 3: 353 peptides, 33 chains. Longest chain 59 peptides. Score 0.747 Round 4: 349 peptides, 29 chains. Longest chain 33 peptides. Score 0.769 Round 5: 354 peptides, 31 chains. Longest chain 40 peptides. Score 0.762 Taking the results from Round 4 Chains 35, Residues 320, Estimated correctness of the model 78.4 % 4 chains (81 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 55 A and 64 A 34 chains (323 residues) following loop building 3 chains (89 residues) in sequence following loop building ------------------------------------------------------ 8944 reflections ( 98.32 % complete ) and 7068 restraints for refining 3645 atoms. 5563 conditional restraints added. Observations/parameters ratio is 0.61 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2548 (Rfree = 0.000) for 3645 atoms. Found 22 (22 requested) and removed 42 (16 requested) atoms. Cycle 17: After refmac, R = 0.2336 (Rfree = 0.000) for 3611 atoms. Found 21 (22 requested) and removed 27 (16 requested) atoms. Cycle 18: After refmac, R = 0.2246 (Rfree = 0.000) for 3598 atoms. Found 9 (21 requested) and removed 17 (16 requested) atoms. Cycle 19: After refmac, R = 0.2132 (Rfree = 0.000) for 3582 atoms. Found 9 (20 requested) and removed 29 (16 requested) atoms. Cycle 20: After refmac, R = 0.2035 (Rfree = 0.000) for 3554 atoms. Found 7 (19 requested) and removed 18 (15 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.25 3.34 Search for helices and strands: 0 residues in 0 chains, 3635 seeds are put forward NCS extension: 39 residues added (40 deleted due to clashes), 3674 seeds are put forward Round 1: 332 peptides, 33 chains. Longest chain 37 peptides. Score 0.713 Round 2: 341 peptides, 31 chains. Longest chain 37 peptides. Score 0.743 Round 3: 349 peptides, 31 chains. Longest chain 29 peptides. Score 0.755 Round 4: 352 peptides, 33 chains. Longest chain 22 peptides. Score 0.745 Round 5: 362 peptides, 28 chains. Longest chain 44 peptides. Score 0.793 Taking the results from Round 5 Chains 35, Residues 334, Estimated correctness of the model 82.3 % 5 chains (115 residues) have been docked in sequence Building loops using Loopy2018 35 chains (334 residues) following loop building 5 chains (115 residues) in sequence following loop building ------------------------------------------------------ 8944 reflections ( 98.32 % complete ) and 6450 restraints for refining 3703 atoms. 4672 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2397 (Rfree = 0.000) for 3703 atoms. Found 19 (20 requested) and removed 34 (16 requested) atoms. Cycle 22: After refmac, R = 0.2183 (Rfree = 0.000) for 3668 atoms. Found 11 (19 requested) and removed 19 (16 requested) atoms. Cycle 23: After refmac, R = 0.2189 (Rfree = 0.000) for 3654 atoms. Found 10 (18 requested) and removed 19 (16 requested) atoms. Cycle 24: After refmac, R = 0.2414 (Rfree = 0.000) for 3638 atoms. Found 17 (17 requested) and removed 36 (16 requested) atoms. Cycle 25: After refmac, R = 0.2298 (Rfree = 0.000) for 3609 atoms. Found 17 (17 requested) and removed 32 (16 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.19 3.28 Search for helices and strands: 0 residues in 0 chains, 3688 seeds are put forward NCS extension: 24 residues added (18 deleted due to clashes), 3712 seeds are put forward Round 1: 317 peptides, 38 chains. Longest chain 23 peptides. Score 0.643 Round 2: 338 peptides, 35 chains. Longest chain 33 peptides. Score 0.708 Round 3: 335 peptides, 32 chains. Longest chain 32 peptides. Score 0.726 Round 4: 336 peptides, 33 chains. Longest chain 31 peptides. Score 0.720 Round 5: 347 peptides, 31 chains. Longest chain 31 peptides. Score 0.752 Taking the results from Round 5 Chains 33, Residues 316, Estimated correctness of the model 75.4 % 5 chains (89 residues) have been docked in sequence Building loops using Loopy2018 33 chains (316 residues) following loop building 5 chains (89 residues) in sequence following loop building ------------------------------------------------------ 8944 reflections ( 98.32 % complete ) and 6957 restraints for refining 3703 atoms. 5377 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2365 (Rfree = 0.000) for 3703 atoms. Found 16 (16 requested) and removed 27 (16 requested) atoms. Cycle 27: After refmac, R = 0.2537 (Rfree = 0.000) for 3677 atoms. Found 16 (16 requested) and removed 28 (16 requested) atoms. Cycle 28: After refmac, R = 0.2247 (Rfree = 0.000) for 3655 atoms. Found 4 (16 requested) and removed 24 (16 requested) atoms. Cycle 29: After refmac, R = 0.2688 (Rfree = 0.000) for 3620 atoms. Found 16 (16 requested) and removed 33 (16 requested) atoms. Cycle 30: After refmac, R = 0.2219 (Rfree = 0.000) for 3590 atoms. Found 12 (16 requested) and removed 20 (16 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.25 3.34 Search for helices and strands: 0 residues in 0 chains, 3664 seeds are put forward NCS extension: 20 residues added (29 deleted due to clashes), 3684 seeds are put forward Round 1: 294 peptides, 35 chains. Longest chain 21 peptides. Score 0.623 Round 2: 309 peptides, 32 chains. Longest chain 25 peptides. Score 0.681 Round 3: 320 peptides, 36 chains. Longest chain 31 peptides. Score 0.667 Round 4: 316 peptides, 31 chains. Longest chain 35 peptides. Score 0.702 Round 5: 329 peptides, 36 chains. Longest chain 33 peptides. Score 0.683 Taking the results from Round 4 Chains 32, Residues 285, Estimated correctness of the model 65.6 % 6 chains (102 residues) have been docked in sequence Building loops using Loopy2018 32 chains (285 residues) following loop building 6 chains (102 residues) in sequence following loop building ------------------------------------------------------ 8944 reflections ( 98.32 % complete ) and 6936 restraints for refining 3703 atoms. 5440 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2560 (Rfree = 0.000) for 3703 atoms. Found 16 (16 requested) and removed 28 (16 requested) atoms. Cycle 32: After refmac, R = 0.2497 (Rfree = 0.000) for 3674 atoms. Found 16 (16 requested) and removed 25 (16 requested) atoms. Cycle 33: After refmac, R = 0.2348 (Rfree = 0.000) for 3649 atoms. Found 16 (16 requested) and removed 22 (16 requested) atoms. Cycle 34: After refmac, R = 0.2225 (Rfree = 0.000) for 3632 atoms. Found 15 (16 requested) and removed 19 (16 requested) atoms. Cycle 35: After refmac, R = 0.2004 (Rfree = 0.000) for 3623 atoms. Found 4 (16 requested) and removed 16 (16 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.23 3.32 Search for helices and strands: 0 residues in 0 chains, 3717 seeds are put forward NCS extension: 41 residues added (35 deleted due to clashes), 3758 seeds are put forward Round 1: 289 peptides, 36 chains. Longest chain 18 peptides. Score 0.602 Round 2: 318 peptides, 31 chains. Longest chain 32 peptides. Score 0.706 Round 3: 322 peptides, 30 chains. Longest chain 33 peptides. Score 0.721 Round 4: 323 peptides, 28 chains. Longest chain 32 peptides. Score 0.738 Round 5: 317 peptides, 30 chains. Longest chain 33 peptides. Score 0.712 Taking the results from Round 4 Chains 30, Residues 295, Estimated correctness of the model 72.8 % 3 chains (55 residues) have been docked in sequence Building loops using Loopy2018 30 chains (295 residues) following loop building 3 chains (55 residues) in sequence following loop building ------------------------------------------------------ 8944 reflections ( 98.32 % complete ) and 7533 restraints for refining 3701 atoms. 6147 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2498 (Rfree = 0.000) for 3701 atoms. Found 16 (16 requested) and removed 38 (16 requested) atoms. Cycle 37: After refmac, R = 0.2152 (Rfree = 0.000) for 3667 atoms. Found 15 (16 requested) and removed 18 (16 requested) atoms. Cycle 38: After refmac, R = 0.2258 (Rfree = 0.000) for 3650 atoms. Found 16 (16 requested) and removed 22 (16 requested) atoms. Cycle 39: After refmac, R = 0.2250 (Rfree = 0.000) for 3642 atoms. Found 16 (16 requested) and removed 18 (16 requested) atoms. Cycle 40: After refmac, R = 0.2107 (Rfree = 0.000) for 3634 atoms. Found 16 (16 requested) and removed 18 (16 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.21 3.30 Search for helices and strands: 0 residues in 0 chains, 3723 seeds are put forward NCS extension: 21 residues added (12 deleted due to clashes), 3744 seeds are put forward Round 1: 289 peptides, 40 chains. Longest chain 21 peptides. Score 0.561 Round 2: 300 peptides, 34 chains. Longest chain 26 peptides. Score 0.645 Round 3: 312 peptides, 33 chains. Longest chain 30 peptides. Score 0.678 Round 4: 310 peptides, 31 chains. Longest chain 31 peptides. Score 0.691 Round 5: 324 peptides, 36 chains. Longest chain 33 peptides. Score 0.674 Taking the results from Round 4 Chains 32, Residues 279, Estimated correctness of the model 63.2 % 3 chains (63 residues) have been docked in sequence ------------------------------------------------------ 8944 reflections ( 98.32 % complete ) and 7478 restraints for refining 3703 atoms. 6106 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2533 (Rfree = 0.000) for 3703 atoms. Found 16 (16 requested) and removed 28 (16 requested) atoms. Cycle 42: After refmac, R = 0.2148 (Rfree = 0.000) for 3676 atoms. Found 16 (16 requested) and removed 18 (16 requested) atoms. Cycle 43: After refmac, R = 0.1958 (Rfree = 0.000) for 3660 atoms. Found 8 (16 requested) and removed 18 (16 requested) atoms. Cycle 44: After refmac, R = 0.1990 (Rfree = 0.000) for 3647 atoms. Found 12 (16 requested) and removed 20 (16 requested) atoms. Cycle 45: After refmac, R = 0.1864 (Rfree = 0.000) for 3637 atoms. Found 5 (16 requested) and removed 17 (16 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.27 3.36 Search for helices and strands: 0 residues in 0 chains, 3712 seeds are put forward NCS extension: 36 residues added (9 deleted due to clashes), 3748 seeds are put forward Round 1: 244 peptides, 36 chains. Longest chain 15 peptides. Score 0.491 Round 2: 286 peptides, 31 chains. Longest chain 35 peptides. Score 0.645 Round 3: 283 peptides, 28 chains. Longest chain 32 peptides. Score 0.667 Round 4: 290 peptides, 29 chains. Longest chain 26 peptides. Score 0.671 Round 5: 286 peptides, 29 chains. Longest chain 30 peptides. Score 0.664 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 29, Residues 261, Estimated correctness of the model 58.8 % 2 chains (28 residues) have been docked in sequence Sequence coverage is 10 % Consider running further cycles of model building using 1vpm-3_warpNtrace.pdb as input Building loops using Loopy2018 29 chains (261 residues) following loop building 2 chains (28 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 8944 reflections ( 98.32 % complete ) and 7924 restraints for refining 3703 atoms. 6775 conditional restraints added. Observations/parameters ratio is 0.60 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2169 (Rfree = 0.000) for 3703 atoms. Found 0 (16 requested) and removed 7 (16 requested) atoms. Cycle 47: After refmac, R = 0.2010 (Rfree = 0.000) for 3692 atoms. Found 0 (16 requested) and removed 3 (16 requested) atoms. Cycle 48: After refmac, R = 0.1934 (Rfree = 0.000) for 3686 atoms. Found 0 (16 requested) and removed 6 (16 requested) atoms. Cycle 49: After refmac, R = 0.1908 (Rfree = 0.000) for 3679 atoms. TimeTaking 54