Mon 24 Dec 00:53:52 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 2o1q-2.0-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2o1q-2.0-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2o1q-2.0-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2o1q-2.0-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/2o1q-2.0-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2o1q-2.0-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 00:53:56 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/2o1q-2.0-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2o1q-2.0-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 245 and 0 Target number of residues in the AU: 245 Target solvent content: 0.4812 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: 0.39 Input MTZ file: 2o1q-2.0-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: 92 Cell parameters: 61.883 61.883 133.475 90.000 90.000 90.000 Input sequence file: 2o1q-2.0-parrot-mrncs.fasta_lf Building free atoms model in initial map for 2320 target number of atoms Had to go as low as 0.40 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: 56.142 2.000 Wilson plot Bfac: 19.83 18257 reflections ( 99.95 % complete ) and 0 restraints for refining 2587 atoms. Observations/parameters ratio is 1.76 ------------------------------------------------------ Starting model: R = 0.3138 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2545 (Rfree = 0.000) for 2587 atoms. Found 88 (88 requested) and removed 45 (44 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.96 2.27 NCS extension: 0 residues added, 2630 seeds are put forward Round 1: 234 peptides, 18 chains. Longest chain 40 peptides. Score 0.867 Round 2: 264 peptides, 9 chains. Longest chain 50 peptides. Score 0.949 Round 3: 265 peptides, 9 chains. Longest chain 77 peptides. Score 0.950 Round 4: 267 peptides, 7 chains. Longest chain 77 peptides. Score 0.959 Round 5: 267 peptides, 9 chains. Longest chain 80 peptides. Score 0.951 Taking the results from Round 4 Chains 8, Residues 260, Estimated correctness of the model 99.8 % 5 chains (246 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 78 A and 85 A 7 chains (266 residues) following loop building 4 chains (252 residues) in sequence following loop building ------------------------------------------------------ 18257 reflections ( 99.95 % complete ) and 2717 restraints for refining 2421 atoms. 658 conditional restraints added. Observations/parameters ratio is 1.89 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2607 (Rfree = 0.000) for 2421 atoms. Found 56 (82 requested) and removed 44 (41 requested) atoms. Cycle 2: After refmac, R = 0.2238 (Rfree = 0.000) for 2423 atoms. Found 61 (81 requested) and removed 41 (41 requested) atoms. Cycle 3: After refmac, R = 0.2042 (Rfree = 0.000) for 2434 atoms. Found 62 (80 requested) and removed 21 (41 requested) atoms. Cycle 4: After refmac, R = 0.1941 (Rfree = 0.000) for 2465 atoms. Found 42 (81 requested) and removed 16 (42 requested) atoms. Cycle 5: After refmac, R = 0.1842 (Rfree = 0.000) for 2487 atoms. Found 43 (82 requested) and removed 11 (42 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.92 2.23 NCS extension: 1 residues added (10 deleted due to clashes), 2522 seeds are put forward Round 1: 265 peptides, 9 chains. Longest chain 77 peptides. Score 0.950 Round 2: 273 peptides, 7 chains. Longest chain 78 peptides. Score 0.962 Round 3: 272 peptides, 7 chains. Longest chain 77 peptides. Score 0.961 Round 4: 272 peptides, 8 chains. Longest chain 77 peptides. Score 0.957 Round 5: 274 peptides, 8 chains. Longest chain 79 peptides. Score 0.958 Taking the results from Round 2 Chains 7, Residues 266, Estimated correctness of the model 99.8 % 6 chains (260 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 79 A and 83 A Built loop between residues 90 A and 94 A Built loop between residues 106 A and 109 A 4 chains (274 residues) following loop building 3 chains (268 residues) in sequence following loop building ------------------------------------------------------ 18257 reflections ( 99.95 % complete ) and 2599 restraints for refining 2457 atoms. 430 conditional restraints added. Observations/parameters ratio is 1.86 ------------------------------------------------------ Cycle 6: After refmac, R = 0.1945 (Rfree = 0.000) for 2457 atoms. Found 64 (81 requested) and removed 44 (42 requested) atoms. Cycle 7: After refmac, R = 0.1838 (Rfree = 0.000) for 2472 atoms. Found 53 (79 requested) and removed 26 (42 requested) atoms. Cycle 8: After refmac, R = 0.1759 (Rfree = 0.000) for 2498 atoms. Found 49 (80 requested) and removed 19 (42 requested) atoms. Cycle 9: After refmac, R = 0.1682 (Rfree = 0.000) for 2524 atoms. Found 53 (81 requested) and removed 24 (43 requested) atoms. Cycle 10: After refmac, R = 0.1663 (Rfree = 0.000) for 2550 atoms. Found 52 (82 requested) and removed 42 (43 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.93 2.24 NCS extension: 7 residues added (147 deleted due to clashes), 2570 seeds are put forward Round 1: 276 peptides, 6 chains. Longest chain 88 peptides. Score 0.967 Round 2: 276 peptides, 6 chains. Longest chain 88 peptides. Score 0.967 Round 3: 279 peptides, 5 chains. Longest chain 89 peptides. Score 0.971 Round 4: 279 peptides, 4 chains. Longest chain 89 peptides. Score 0.975 Round 5: 276 peptides, 6 chains. Longest chain 88 peptides. Score 0.967 Taking the results from Round 4 Chains 5, Residues 275, Estimated correctness of the model 99.9 % 4 chains (272 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 87 A and 94 A Built loop between residues 90 B and 94 B 2 chains (281 residues) following loop building 2 chains (281 residues) in sequence following loop building ------------------------------------------------------ 18257 reflections ( 99.95 % complete ) and 2519 restraints for refining 2489 atoms. 293 conditional restraints added. Observations/parameters ratio is 1.83 ------------------------------------------------------ Cycle 11: After refmac, R = 0.1826 (Rfree = 0.000) for 2489 atoms. Found 78 (78 requested) and removed 48 (42 requested) atoms. Cycle 12: After refmac, R = 0.1716 (Rfree = 0.000) for 2515 atoms. Found 65 (77 requested) and removed 26 (43 requested) atoms. Cycle 13: After refmac, R = 0.1649 (Rfree = 0.000) for 2551 atoms. Found 51 (78 requested) and removed 25 (43 requested) atoms. Cycle 14: After refmac, R = 0.1595 (Rfree = 0.000) for 2576 atoms. Found 49 (79 requested) and removed 32 (44 requested) atoms. Cycle 15: After refmac, R = 0.1566 (Rfree = 0.000) for 2590 atoms. Found 42 (77 requested) and removed 36 (44 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.93 2.24 NCS extension: 0 residues added, 2599 seeds are put forward Round 1: 277 peptides, 6 chains. Longest chain 88 peptides. Score 0.967 Round 2: 279 peptides, 5 chains. Longest chain 88 peptides. Score 0.971 Round 3: 277 peptides, 5 chains. Longest chain 88 peptides. Score 0.970 Round 4: 279 peptides, 4 chains. Longest chain 89 peptides. Score 0.975 Round 5: 280 peptides, 4 chains. Longest chain 89 peptides. Score 0.975 Taking the results from Round 5 Chains 4, Residues 276, Estimated correctness of the model 99.9 % 4 chains (276 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 90 A and 94 A Built loop between residues 90 B and 94 B 2 chains (282 residues) following loop building 2 chains (282 residues) in sequence following loop building ------------------------------------------------------ 18257 reflections ( 99.95 % complete ) and 2511 restraints for refining 2502 atoms. 277 conditional restraints added. Observations/parameters ratio is 1.82 ------------------------------------------------------ Cycle 16: After refmac, R = 0.1801 (Rfree = 0.000) for 2502 atoms. Found 73 (73 requested) and removed 49 (42 requested) atoms. Cycle 17: After refmac, R = 0.1699 (Rfree = 0.000) for 2523 atoms. Found 67 (72 requested) and removed 20 (43 requested) atoms. Cycle 18: After refmac, R = 0.1602 (Rfree = 0.000) for 2568 atoms. Found 40 (73 requested) and removed 26 (43 requested) atoms. Cycle 19: After refmac, R = 0.1563 (Rfree = 0.000) for 2579 atoms. Found 44 (72 requested) and removed 26 (44 requested) atoms. Cycle 20: After refmac, R = 0.1544 (Rfree = 0.000) for 2595 atoms. Found 41 (70 requested) and removed 35 (44 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.92 2.23 NCS extension: 4 residues added (138 deleted due to clashes), 2607 seeds are put forward Round 1: 278 peptides, 6 chains. Longest chain 88 peptides. Score 0.967 Round 2: 280 peptides, 5 chains. Longest chain 89 peptides. Score 0.971 Round 3: 279 peptides, 5 chains. Longest chain 88 peptides. Score 0.971 Round 4: 281 peptides, 4 chains. Longest chain 89 peptides. Score 0.975 Round 5: 281 peptides, 5 chains. Longest chain 89 peptides. Score 0.972 Taking the results from Round 4 Chains 4, Residues 277, Estimated correctness of the model 99.9 % 4 chains (277 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 89 A and 92 A Built loop between residues 90 B and 94 B 2 chains (282 residues) following loop building 2 chains (282 residues) in sequence following loop building ------------------------------------------------------ 18257 reflections ( 99.95 % complete ) and 2516 restraints for refining 2496 atoms. 282 conditional restraints added. Observations/parameters ratio is 1.83 ------------------------------------------------------ Cycle 21: After refmac, R = 0.1755 (Rfree = 0.000) for 2496 atoms. Found 66 (66 requested) and removed 44 (42 requested) atoms. Cycle 22: After refmac, R = 0.1661 (Rfree = 0.000) for 2515 atoms. Found 65 (65 requested) and removed 18 (43 requested) atoms. Cycle 23: After refmac, R = 0.1596 (Rfree = 0.000) for 2561 atoms. Found 55 (66 requested) and removed 25 (43 requested) atoms. Cycle 24: After refmac, R = 0.1565 (Rfree = 0.000) for 2589 atoms. Found 52 (67 requested) and removed 47 (44 requested) atoms. Cycle 25: After refmac, R = 0.1541 (Rfree = 0.000) for 2592 atoms. Found 54 (65 requested) and removed 44 (44 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.92 2.23 NCS extension: 6 residues added (136 deleted due to clashes), 2611 seeds are put forward Round 1: 280 peptides, 5 chains. Longest chain 89 peptides. Score 0.971 Round 2: 278 peptides, 5 chains. Longest chain 89 peptides. Score 0.971 Round 3: 279 peptides, 4 chains. Longest chain 89 peptides. Score 0.975 Round 4: 279 peptides, 5 chains. Longest chain 89 peptides. Score 0.971 Round 5: 279 peptides, 6 chains. Longest chain 89 peptides. Score 0.968 Taking the results from Round 3 Chains 4, Residues 275, Estimated correctness of the model 99.9 % 4 chains (275 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 90 A and 94 A Built loop between residues 90 B and 94 B 2 chains (281 residues) following loop building 2 chains (281 residues) in sequence following loop building ------------------------------------------------------ 18257 reflections ( 99.95 % complete ) and 2529 restraints for refining 2498 atoms. 303 conditional restraints added. Observations/parameters ratio is 1.83 ------------------------------------------------------ Cycle 26: After refmac, R = 0.1762 (Rfree = 0.000) for 2498 atoms. Found 61 (61 requested) and removed 43 (42 requested) atoms. Cycle 27: After refmac, R = 0.1647 (Rfree = 0.000) for 2513 atoms. Found 60 (60 requested) and removed 19 (43 requested) atoms. Cycle 28: After refmac, R = 0.1602 (Rfree = 0.000) for 2553 atoms. Found 45 (61 requested) and removed 31 (43 requested) atoms. Cycle 29: After refmac, R = 0.1569 (Rfree = 0.000) for 2563 atoms. Found 59 (59 requested) and removed 29 (43 requested) atoms. Cycle 30: After refmac, R = 0.1558 (Rfree = 0.000) for 2591 atoms. Found 50 (60 requested) and removed 39 (44 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.92 2.23 NCS extension: 4 residues added (137 deleted due to clashes), 2609 seeds are put forward Round 1: 275 peptides, 7 chains. Longest chain 88 peptides. Score 0.962 Round 2: 278 peptides, 5 chains. Longest chain 88 peptides. Score 0.971 Round 3: 278 peptides, 5 chains. Longest chain 88 peptides. Score 0.971 Round 4: 278 peptides, 5 chains. Longest chain 88 peptides. Score 0.971 Round 5: 279 peptides, 5 chains. Longest chain 89 peptides. Score 0.971 Taking the results from Round 5 Chains 7, Residues 274, Estimated correctness of the model 99.9 % 5 chains (270 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 90 A and 94 A Built loop between residues 106 A and 109 A Built loop between residues 87 B and 94 B 2 chains (281 residues) following loop building 2 chains (281 residues) in sequence following loop building ------------------------------------------------------ 18257 reflections ( 99.95 % complete ) and 2524 restraints for refining 2503 atoms. 298 conditional restraints added. Observations/parameters ratio is 1.82 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1735 (Rfree = 0.000) for 2503 atoms. Found 56 (56 requested) and removed 38 (42 requested) atoms. Cycle 32: After refmac, R = 0.1648 (Rfree = 0.000) for 2515 atoms. Found 55 (55 requested) and removed 19 (43 requested) atoms. Cycle 33: After refmac, R = 0.1591 (Rfree = 0.000) for 2549 atoms. Found 53 (56 requested) and removed 26 (43 requested) atoms. Cycle 34: After refmac, R = 0.1551 (Rfree = 0.000) for 2576 atoms. Found 51 (56 requested) and removed 30 (44 requested) atoms. Cycle 35: After refmac, R = 0.1525 (Rfree = 0.000) for 2594 atoms. Found 54 (55 requested) and removed 46 (44 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.91 2.22 NCS extension: 3 residues added (139 deleted due to clashes), 2608 seeds are put forward Round 1: 276 peptides, 6 chains. Longest chain 89 peptides. Score 0.967 Round 2: 277 peptides, 5 chains. Longest chain 88 peptides. Score 0.970 Round 3: 277 peptides, 6 chains. Longest chain 88 peptides. Score 0.967 Round 4: 277 peptides, 5 chains. Longest chain 88 peptides. Score 0.970 Round 5: 277 peptides, 5 chains. Longest chain 88 peptides. Score 0.970 Taking the results from Round 5 Chains 7, Residues 272, Estimated correctness of the model 99.9 % 5 chains (266 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 87 A and 94 A Built loop between residues 106 A and 109 A Built loop between residues 87 B and 94 B 2 chains (280 residues) following loop building 2 chains (280 residues) in sequence following loop building ------------------------------------------------------ 18257 reflections ( 99.95 % complete ) and 2541 restraints for refining 2503 atoms. 323 conditional restraints added. Observations/parameters ratio is 1.82 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1731 (Rfree = 0.000) for 2503 atoms. Found 51 (51 requested) and removed 43 (42 requested) atoms. Cycle 37: After refmac, R = 0.1629 (Rfree = 0.000) for 2508 atoms. Found 49 (49 requested) and removed 14 (42 requested) atoms. Cycle 38: After refmac, R = 0.1593 (Rfree = 0.000) for 2541 atoms. Found 50 (50 requested) and removed 23 (43 requested) atoms. Cycle 39: After refmac, R = 0.1546 (Rfree = 0.000) for 2567 atoms. Found 49 (50 requested) and removed 35 (43 requested) atoms. Cycle 40: After refmac, R = 0.1520 (Rfree = 0.000) for 2578 atoms. Found 49 (49 requested) and removed 37 (44 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.93 2.24 NCS extension: 0 residues added, 2590 seeds are put forward Round 1: 278 peptides, 5 chains. Longest chain 88 peptides. Score 0.971 Round 2: 278 peptides, 5 chains. Longest chain 88 peptides. Score 0.971 Round 3: 278 peptides, 5 chains. Longest chain 88 peptides. Score 0.971 Round 4: 277 peptides, 4 chains. Longest chain 88 peptides. Score 0.974 Round 5: 279 peptides, 5 chains. Longest chain 88 peptides. Score 0.971 Taking the results from Round 4 Chains 5, Residues 273, Estimated correctness of the model 99.9 % 4 chains (270 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 89 A and 94 A Built loop between residues 87 B and 94 B 2 chains (280 residues) following loop building 2 chains (280 residues) in sequence following loop building ------------------------------------------------------ 18257 reflections ( 99.95 % complete ) and 2514 restraints for refining 2496 atoms. 296 conditional restraints added. Observations/parameters ratio is 1.83 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1723 (Rfree = 0.000) for 2496 atoms. Found 46 (46 requested) and removed 40 (42 requested) atoms. Cycle 42: After refmac, R = 0.1625 (Rfree = 0.000) for 2500 atoms. Found 44 (44 requested) and removed 11 (42 requested) atoms. Cycle 43: After refmac, R = 0.1573 (Rfree = 0.000) for 2531 atoms. Found 45 (45 requested) and removed 14 (43 requested) atoms. Cycle 44: After refmac, R = 0.1560 (Rfree = 0.000) for 2559 atoms. Found 45 (45 requested) and removed 32 (43 requested) atoms. Cycle 45: After refmac, R = 0.1532 (Rfree = 0.000) for 2570 atoms. Found 44 (44 requested) and removed 34 (44 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.93 2.24 NCS extension: 8 residues added (133 deleted due to clashes), 2589 seeds are put forward Round 1: 276 peptides, 6 chains. Longest chain 87 peptides. Score 0.967 Round 2: 276 peptides, 6 chains. Longest chain 87 peptides. Score 0.967 Round 3: 276 peptides, 6 chains. Longest chain 87 peptides. Score 0.967 Round 4: 278 peptides, 6 chains. Longest chain 88 peptides. Score 0.967 Round 5: 278 peptides, 6 chains. Longest chain 88 peptides. Score 0.967 Taking the results from Round 5 Last building cycle: Chain fragments will be rearranged Chains 6, Residues 272, Estimated correctness of the model 99.9 % 5 chains (264 residues) have been docked in sequence Sequence coverage is 96 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 89 A and 94 A Built loop between residues 106 A and 109 A Built loop between residues 79 B and 91 B 3 chains (284 residues) following loop building 2 chains (281 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 18257 reflections ( 99.95 % complete ) and 2237 restraints for refining 2164 atoms. Observations/parameters ratio is 2.11 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2668 (Rfree = 0.000) for 2164 atoms. Found 37 (37 requested) and removed 0 (37 requested) atoms. Cycle 47: After refmac, R = 0.2449 (Rfree = 0.000) for 2164 atoms. Found 27 (37 requested) and removed 1 (37 requested) atoms. Cycle 48: After refmac, R = 0.2300 (Rfree = 0.000) for 2164 atoms. Found 22 (38 requested) and removed 7 (38 requested) atoms. Cycle 49: After refmac, R = 0.2268 (Rfree = 0.000) for 2164 atoms. TimeTaking 33.38