Mon 24 Dec 00:38:13 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 2o8q-3.4-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2o8q-3.4-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2o8q-3.4-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2o8q-3.4-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/2o8q-3.4-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2o8q-3.4-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 00:38:18 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/2o8q-3.4-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2o8q-3.4-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 274 and 0 Target number of residues in the AU: 274 Target solvent content: 0.6269 Checking the provided sequence file Detected sequence length: 134 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 268 Adjusted target solvent content: 0.64 Input MTZ file: 2o8q-3.4-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: 94 Cell parameters: 103.170 103.170 74.680 90.000 90.000 90.000 Input sequence file: 2o8q-3.4-parrot-mrncs.fasta_lf Building free atoms model in initial map for 2144 target number of atoms Had to go as low as 0.85 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: 29.026 3.400 Wilson plot Bfac: 64.56 5837 reflections ( 98.66 % complete ) and 0 restraints for refining 2376 atoms. Observations/parameters ratio is 0.61 ------------------------------------------------------ Starting model: R = 0.3000 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2738 (Rfree = 0.000) for 2376 atoms. Found 17 (17 requested) and removed 13 (8 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 3.34 2.76 Search for helices and strands: 0 residues in 0 chains, 2398 seeds are put forward NCS extension: 0 residues added, 2398 seeds are put forward Round 1: 170 peptides, 22 chains. Longest chain 21 peptides. Score 0.525 Round 2: 186 peptides, 19 chains. Longest chain 31 peptides. Score 0.621 Round 3: 202 peptides, 16 chains. Longest chain 46 peptides. Score 0.702 Round 4: 195 peptides, 19 chains. Longest chain 41 peptides. Score 0.646 Round 5: 202 peptides, 18 chains. Longest chain 26 peptides. Score 0.678 Taking the results from Round 3 Chains 18, Residues 186, Estimated correctness of the model 58.4 % 2 chains (58 residues) have been docked in sequence Building loops using Loopy2018 18 chains (186 residues) following loop building 2 chains (58 residues) in sequence following loop building ------------------------------------------------------ 5837 reflections ( 98.66 % complete ) and 3508 restraints for refining 1968 atoms. 2540 conditional restraints added. Observations/parameters ratio is 0.74 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2660 (Rfree = 0.000) for 1968 atoms. Found 14 (14 requested) and removed 25 (7 requested) atoms. Cycle 2: After refmac, R = 0.2458 (Rfree = 0.000) for 1920 atoms. Found 8 (14 requested) and removed 18 (7 requested) atoms. Cycle 3: After refmac, R = 0.2361 (Rfree = 0.000) for 1898 atoms. Found 8 (13 requested) and removed 12 (7 requested) atoms. Cycle 4: After refmac, R = 0.2310 (Rfree = 0.000) for 1887 atoms. Found 5 (13 requested) and removed 10 (7 requested) atoms. Cycle 5: After refmac, R = 0.2291 (Rfree = 0.000) for 1878 atoms. Found 6 (13 requested) and removed 12 (7 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.25 2.68 Search for helices and strands: 0 residues in 0 chains, 1918 seeds are put forward NCS extension: 51 residues added (26 deleted due to clashes), 1969 seeds are put forward Round 1: 192 peptides, 19 chains. Longest chain 35 peptides. Score 0.638 Round 2: 213 peptides, 15 chains. Longest chain 46 peptides. Score 0.739 Round 3: 202 peptides, 17 chains. Longest chain 34 peptides. Score 0.690 Round 4: 197 peptides, 15 chains. Longest chain 30 peptides. Score 0.702 Round 5: 198 peptides, 15 chains. Longest chain 34 peptides. Score 0.705 Taking the results from Round 2 Chains 15, Residues 198, Estimated correctness of the model 67.3 % 3 chains (82 residues) have been docked in sequence Building loops using Loopy2018 15 chains (198 residues) following loop building 3 chains (82 residues) in sequence following loop building ------------------------------------------------------ 5837 reflections ( 98.66 % complete ) and 3173 restraints for refining 1950 atoms. 2029 conditional restraints added. Observations/parameters ratio is 0.75 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2584 (Rfree = 0.000) for 1950 atoms. Found 12 (13 requested) and removed 26 (7 requested) atoms. Cycle 7: After refmac, R = 0.2494 (Rfree = 0.000) for 1914 atoms. Found 12 (12 requested) and removed 19 (7 requested) atoms. Cycle 8: After refmac, R = 0.2338 (Rfree = 0.000) for 1881 atoms. Found 12 (12 requested) and removed 10 (7 requested) atoms. Cycle 9: After refmac, R = 0.2221 (Rfree = 0.000) for 1876 atoms. Found 9 (12 requested) and removed 13 (7 requested) atoms. Cycle 10: After refmac, R = 0.2062 (Rfree = 0.000) for 1868 atoms. Found 6 (11 requested) and removed 11 (7 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 3.29 2.72 Search for helices and strands: 0 residues in 0 chains, 1908 seeds are put forward NCS extension: 32 residues added (7 deleted due to clashes), 1940 seeds are put forward Round 1: 190 peptides, 18 chains. Longest chain 25 peptides. Score 0.646 Round 2: 192 peptides, 15 chains. Longest chain 42 peptides. Score 0.690 Round 3: 200 peptides, 13 chains. Longest chain 51 peptides. Score 0.733 Round 4: 198 peptides, 17 chains. Longest chain 42 peptides. Score 0.680 Round 5: 199 peptides, 16 chains. Longest chain 46 peptides. Score 0.695 Taking the results from Round 3 Chains 13, Residues 187, Estimated correctness of the model 66.0 % 2 chains (82 residues) have been docked in sequence Building loops using Loopy2018 13 chains (187 residues) following loop building 2 chains (82 residues) in sequence following loop building ------------------------------------------------------ 5837 reflections ( 98.66 % complete ) and 3195 restraints for refining 1950 atoms. 2076 conditional restraints added. Observations/parameters ratio is 0.75 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2583 (Rfree = 0.000) for 1950 atoms. Found 11 (11 requested) and removed 18 (7 requested) atoms. Cycle 12: After refmac, R = 0.2431 (Rfree = 0.000) for 1930 atoms. Found 11 (11 requested) and removed 11 (7 requested) atoms. Cycle 13: After refmac, R = 0.2342 (Rfree = 0.000) for 1921 atoms. Found 11 (11 requested) and removed 10 (7 requested) atoms. Cycle 14: After refmac, R = 0.2291 (Rfree = 0.000) for 1917 atoms. Found 7 (10 requested) and removed 12 (7 requested) atoms. Cycle 15: After refmac, R = 0.2227 (Rfree = 0.000) for 1907 atoms. Found 7 (10 requested) and removed 9 (7 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 3.25 2.68 Search for helices and strands: 0 residues in 0 chains, 1942 seeds are put forward NCS extension: 59 residues added (19 deleted due to clashes), 2001 seeds are put forward Round 1: 180 peptides, 17 chains. Longest chain 30 peptides. Score 0.631 Round 2: 198 peptides, 16 chains. Longest chain 51 peptides. Score 0.693 Round 3: 199 peptides, 17 chains. Longest chain 31 peptides. Score 0.683 Round 4: 204 peptides, 13 chains. Longest chain 51 peptides. Score 0.741 Round 5: 196 peptides, 16 chains. Longest chain 51 peptides. Score 0.688 Taking the results from Round 4 Chains 13, Residues 191, Estimated correctness of the model 67.8 % 3 chains (83 residues) have been docked in sequence Building loops using Loopy2018 13 chains (191 residues) following loop building 3 chains (83 residues) in sequence following loop building ------------------------------------------------------ 5837 reflections ( 98.66 % complete ) and 3161 restraints for refining 1950 atoms. 2027 conditional restraints added. Observations/parameters ratio is 0.75 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2569 (Rfree = 0.000) for 1950 atoms. Found 10 (10 requested) and removed 13 (7 requested) atoms. Cycle 17: After refmac, R = 0.2484 (Rfree = 0.000) for 1940 atoms. Found 10 (10 requested) and removed 12 (7 requested) atoms. Cycle 18: After refmac, R = 0.2428 (Rfree = 0.000) for 1929 atoms. Found 8 (9 requested) and removed 9 (7 requested) atoms. Cycle 19: After refmac, R = 0.2447 (Rfree = 0.000) for 1925 atoms. Found 6 (9 requested) and removed 10 (7 requested) atoms. Cycle 20: After refmac, R = 0.2445 (Rfree = 0.000) for 1917 atoms. Found 9 (9 requested) and removed 9 (7 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.22 2.66 Search for helices and strands: 0 residues in 0 chains, 1960 seeds are put forward NCS extension: 47 residues added (10 deleted due to clashes), 2007 seeds are put forward Round 1: 186 peptides, 18 chains. Longest chain 43 peptides. Score 0.634 Round 2: 204 peptides, 13 chains. Longest chain 43 peptides. Score 0.741 Round 3: 202 peptides, 15 chains. Longest chain 42 peptides. Score 0.714 Round 4: 209 peptides, 17 chains. Longest chain 59 peptides. Score 0.707 Round 5: 200 peptides, 15 chains. Longest chain 42 peptides. Score 0.709 Taking the results from Round 2 Chains 14, Residues 191, Estimated correctness of the model 67.8 % 3 chains (84 residues) have been docked in sequence Building loops using Loopy2018 14 chains (191 residues) following loop building 3 chains (84 residues) in sequence following loop building ------------------------------------------------------ 5837 reflections ( 98.66 % complete ) and 3170 restraints for refining 1949 atoms. 2018 conditional restraints added. Observations/parameters ratio is 0.75 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2501 (Rfree = 0.000) for 1949 atoms. Found 8 (8 requested) and removed 14 (7 requested) atoms. Cycle 22: After refmac, R = 0.2360 (Rfree = 0.000) for 1933 atoms. Found 8 (8 requested) and removed 11 (7 requested) atoms. Cycle 23: After refmac, R = 0.2584 (Rfree = 0.000) for 1922 atoms. Found 8 (8 requested) and removed 14 (7 requested) atoms. Cycle 24: After refmac, R = 0.2476 (Rfree = 0.000) for 1903 atoms. Found 8 (8 requested) and removed 9 (7 requested) atoms. Cycle 25: After refmac, R = 0.2339 (Rfree = 0.000) for 1888 atoms. Found 7 (7 requested) and removed 8 (7 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.27 2.70 Search for helices and strands: 0 residues in 0 chains, 1914 seeds are put forward NCS extension: 46 residues added (12 deleted due to clashes), 1960 seeds are put forward Round 1: 191 peptides, 16 chains. Longest chain 41 peptides. Score 0.675 Round 2: 205 peptides, 16 chains. Longest chain 37 peptides. Score 0.709 Round 3: 207 peptides, 13 chains. Longest chain 51 peptides. Score 0.748 Round 4: 215 peptides, 12 chains. Longest chain 57 peptides. Score 0.775 Round 5: 211 peptides, 18 chains. Longest chain 41 peptides. Score 0.700 Taking the results from Round 4 Chains 12, Residues 203, Estimated correctness of the model 75.1 % 3 chains (107 residues) have been docked in sequence Building loops using Loopy2018 12 chains (203 residues) following loop building 3 chains (107 residues) in sequence following loop building ------------------------------------------------------ 5837 reflections ( 98.66 % complete ) and 2994 restraints for refining 1950 atoms. 1729 conditional restraints added. Observations/parameters ratio is 0.75 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2503 (Rfree = 0.000) for 1950 atoms. Found 7 (7 requested) and removed 17 (7 requested) atoms. Cycle 27: After refmac, R = 0.2346 (Rfree = 0.000) for 1924 atoms. Found 7 (7 requested) and removed 14 (7 requested) atoms. Cycle 28: After refmac, R = 0.2252 (Rfree = 0.000) for 1909 atoms. Found 7 (7 requested) and removed 8 (7 requested) atoms. Cycle 29: After refmac, R = 0.2177 (Rfree = 0.000) for 1906 atoms. Found 4 (7 requested) and removed 11 (7 requested) atoms. Cycle 30: After refmac, R = 0.2239 (Rfree = 0.000) for 1891 atoms. Found 7 (7 requested) and removed 10 (7 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.25 2.68 Search for helices and strands: 0 residues in 0 chains, 1922 seeds are put forward NCS extension: 82 residues added (41 deleted due to clashes), 2004 seeds are put forward Round 1: 200 peptides, 20 chains. Longest chain 34 peptides. Score 0.647 Round 2: 212 peptides, 16 chains. Longest chain 58 peptides. Score 0.726 Round 3: 211 peptides, 16 chains. Longest chain 45 peptides. Score 0.723 Round 4: 206 peptides, 18 chains. Longest chain 58 peptides. Score 0.688 Round 5: 211 peptides, 18 chains. Longest chain 29 peptides. Score 0.700 Taking the results from Round 2 Chains 20, Residues 196, Estimated correctness of the model 64.3 % 5 chains (69 residues) have been docked in sequence Building loops using Loopy2018 20 chains (196 residues) following loop building 5 chains (69 residues) in sequence following loop building ------------------------------------------------------ 5837 reflections ( 98.66 % complete ) and 3384 restraints for refining 1950 atoms. 2297 conditional restraints added. Observations/parameters ratio is 0.75 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2469 (Rfree = 0.000) for 1950 atoms. Found 7 (7 requested) and removed 14 (7 requested) atoms. Cycle 32: After refmac, R = 0.2423 (Rfree = 0.000) for 1929 atoms. Found 7 (7 requested) and removed 10 (7 requested) atoms. Cycle 33: After refmac, R = 0.2448 (Rfree = 0.000) for 1920 atoms. Found 7 (7 requested) and removed 11 (7 requested) atoms. Cycle 34: After refmac, R = 0.2342 (Rfree = 0.000) for 1912 atoms. Found 7 (7 requested) and removed 8 (7 requested) atoms. Cycle 35: After refmac, R = 0.2375 (Rfree = 0.000) for 1909 atoms. Found 7 (7 requested) and removed 9 (7 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.22 2.66 Search for helices and strands: 0 residues in 0 chains, 1935 seeds are put forward NCS extension: 23 residues added (8 deleted due to clashes), 1958 seeds are put forward Round 1: 195 peptides, 22 chains. Longest chain 23 peptides. Score 0.606 Round 2: 200 peptides, 16 chains. Longest chain 31 peptides. Score 0.697 Round 3: 213 peptides, 17 chains. Longest chain 41 peptides. Score 0.717 Round 4: 214 peptides, 18 chains. Longest chain 37 peptides. Score 0.708 Round 5: 216 peptides, 17 chains. Longest chain 41 peptides. Score 0.724 Taking the results from Round 5 Chains 22, Residues 199, Estimated correctness of the model 63.8 % 4 chains (64 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 84 A and 88 A Built loop between residues 103 A and 111 A 16 chains (201 residues) following loop building 2 chains (74 residues) in sequence following loop building ------------------------------------------------------ 5837 reflections ( 98.66 % complete ) and 3296 restraints for refining 1950 atoms. 2237 conditional restraints added. Observations/parameters ratio is 0.75 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2803 (Rfree = 0.000) for 1950 atoms. Found 7 (7 requested) and removed 24 (7 requested) atoms. Cycle 37: After refmac, R = 0.2566 (Rfree = 0.000) for 1922 atoms. Found 7 (7 requested) and removed 11 (7 requested) atoms. Cycle 38: After refmac, R = 0.2497 (Rfree = 0.000) for 1912 atoms. Found 7 (7 requested) and removed 9 (7 requested) atoms. Cycle 39: After refmac, R = 0.2375 (Rfree = 0.000) for 1908 atoms. Found 7 (7 requested) and removed 10 (7 requested) atoms. Cycle 40: After refmac, R = 0.2360 (Rfree = 0.000) for 1903 atoms. Found 6 (7 requested) and removed 8 (7 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.29 2.72 Search for helices and strands: 0 residues in 0 chains, 1949 seeds are put forward NCS extension: 37 residues added (8 deleted due to clashes), 1986 seeds are put forward Round 1: 191 peptides, 22 chains. Longest chain 22 peptides. Score 0.594 Round 2: 198 peptides, 15 chains. Longest chain 32 peptides. Score 0.705 Round 3: 205 peptides, 18 chains. Longest chain 24 peptides. Score 0.686 Round 4: 204 peptides, 16 chains. Longest chain 36 peptides. Score 0.707 Round 5: 204 peptides, 18 chains. Longest chain 42 peptides. Score 0.683 Taking the results from Round 4 Chains 18, Residues 188, Estimated correctness of the model 59.7 % 2 chains (46 residues) have been docked in sequence Building loops using Loopy2018 18 chains (188 residues) following loop building 2 chains (46 residues) in sequence following loop building ------------------------------------------------------ 5837 reflections ( 98.66 % complete ) and 3550 restraints for refining 1950 atoms. 2565 conditional restraints added. Observations/parameters ratio is 0.75 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2471 (Rfree = 0.000) for 1950 atoms. Found 7 (7 requested) and removed 15 (7 requested) atoms. Cycle 42: After refmac, R = 0.2270 (Rfree = 0.000) for 1922 atoms. Found 7 (7 requested) and removed 10 (7 requested) atoms. Cycle 43: After refmac, R = 0.2197 (Rfree = 0.000) for 1912 atoms. Found 7 (7 requested) and removed 7 (7 requested) atoms. Cycle 44: After refmac, R = 0.2242 (Rfree = 0.000) for 1908 atoms. Found 7 (7 requested) and removed 9 (7 requested) atoms. Cycle 45: After refmac, R = 0.2214 (Rfree = 0.000) for 1900 atoms. Found 7 (7 requested) and removed 7 (7 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.28 2.71 Search for helices and strands: 0 residues in 0 chains, 1936 seeds are put forward NCS extension: 29 residues added (9 deleted due to clashes), 1965 seeds are put forward Round 1: 179 peptides, 20 chains. Longest chain 40 peptides. Score 0.585 Round 2: 196 peptides, 19 chains. Longest chain 34 peptides. Score 0.649 Round 3: 194 peptides, 18 chains. Longest chain 35 peptides. Score 0.657 Round 4: 196 peptides, 17 chains. Longest chain 29 peptides. Score 0.675 Round 5: 188 peptides, 15 chains. Longest chain 44 peptides. Score 0.680 Taking the results from Round 5 Last building cycle: Chain fragments will be rearranged Chains 17, Residues 173, Estimated correctness of the model 52.6 % 1 chains (31 residues) have been docked in sequence Sequence coverage is 17 % Consider running further cycles of model building using 2o8q-3_warpNtrace.pdb as input ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 5837 reflections ( 98.66 % complete ) and 3909 restraints for refining 1950 atoms. 3081 conditional restraints added. Observations/parameters ratio is 0.75 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2608 (Rfree = 0.000) for 1950 atoms. Found 0 (7 requested) and removed 7 (7 requested) atoms. Cycle 47: After refmac, R = 0.2405 (Rfree = 0.000) for 1935 atoms. Found 0 (7 requested) and removed 5 (7 requested) atoms. Cycle 48: After refmac, R = 0.2458 (Rfree = 0.000) for 1924 atoms. Found 0 (7 requested) and removed 2 (7 requested) atoms. Cycle 49: After refmac, R = 0.2382 (Rfree = 0.000) for 1917 atoms. TimeTaking 35.18