Mon 24 Dec 01:10:22 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 1vjn-3.0-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/1vjn-3.0-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/1vjn-3.0-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vjn-3.0-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/1vjn-3.0-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vjn-3.0-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 01:10:27 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/1vjn-3.0-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vjn-3.0-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 392 and 0 Target number of residues in the AU: 392 Target solvent content: 0.5070 Checking the provided sequence file Detected sequence length: 220 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 440 Adjusted target solvent content: 0.45 Input MTZ file: 1vjn-3.0-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: 1 Cell parameters: 43.059 45.719 63.384 73.681 89.271 64.860 Input sequence file: 1vjn-3.0-parrot-mrncs.fasta_lf Building free atoms model in initial map for 3520 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: 60.370 3.000 Wilson plot Bfac: 24.83 8199 reflections ( 98.22 % complete ) and 0 restraints for refining 3931 atoms. Observations/parameters ratio is 0.52 ------------------------------------------------------ Starting model: R = 0.2897 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2199 (Rfree = 0.000) for 3931 atoms. Found 33 (42 requested) and removed 37 (21 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.46 2.63 Search for helices and strands: 0 residues in 0 chains, 3981 seeds are put forward NCS extension: 0 residues added, 3981 seeds are put forward Round 1: 208 peptides, 39 chains. Longest chain 10 peptides. Score 0.378 Round 2: 241 peptides, 31 chains. Longest chain 18 peptides. Score 0.598 Round 3: 271 peptides, 27 chains. Longest chain 33 peptides. Score 0.715 Round 4: 289 peptides, 29 chains. Longest chain 29 peptides. Score 0.732 Round 5: 285 peptides, 25 chains. Longest chain 35 peptides. Score 0.760 Taking the results from Round 5 Chains 31, Residues 260, Estimated correctness of the model 81.1 % 5 chains (98 residues) have been docked in sequence Building loops using Loopy2018 31 chains (260 residues) following loop building 5 chains (98 residues) in sequence following loop building ------------------------------------------------------ 8199 reflections ( 98.22 % complete ) and 5658 restraints for refining 3230 atoms. 4194 conditional restraints added. Observations/parameters ratio is 0.63 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2507 (Rfree = 0.000) for 3230 atoms. Found 34 (34 requested) and removed 35 (17 requested) atoms. Cycle 2: After refmac, R = 0.2294 (Rfree = 0.000) for 3205 atoms. Found 22 (33 requested) and removed 22 (17 requested) atoms. Cycle 3: After refmac, R = 0.2231 (Rfree = 0.000) for 3192 atoms. Found 9 (33 requested) and removed 18 (17 requested) atoms. Cycle 4: After refmac, R = 0.2248 (Rfree = 0.000) for 3165 atoms. Found 14 (32 requested) and removed 18 (17 requested) atoms. Cycle 5: After refmac, R = 0.2266 (Rfree = 0.000) for 3157 atoms. Found 10 (31 requested) and removed 18 (17 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.44 2.61 Search for helices and strands: 0 residues in 0 chains, 3238 seeds are put forward NCS extension: 22 residues added (5 deleted due to clashes), 3260 seeds are put forward Round 1: 249 peptides, 28 chains. Longest chain 28 peptides. Score 0.655 Round 2: 285 peptides, 28 chains. Longest chain 50 peptides. Score 0.734 Round 3: 283 peptides, 31 chains. Longest chain 28 peptides. Score 0.701 Round 4: 293 peptides, 29 chains. Longest chain 51 peptides. Score 0.740 Round 5: 273 peptides, 28 chains. Longest chain 38 peptides. Score 0.709 Taking the results from Round 4 Chains 30, Residues 264, Estimated correctness of the model 78.1 % 3 chains (75 residues) have been docked in sequence Building loops using Loopy2018 30 chains (264 residues) following loop building 3 chains (75 residues) in sequence following loop building ------------------------------------------------------ 8199 reflections ( 98.22 % complete ) and 6103 restraints for refining 3217 atoms. 4708 conditional restraints added. Observations/parameters ratio is 0.64 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2735 (Rfree = 0.000) for 3217 atoms. Found 31 (31 requested) and removed 30 (17 requested) atoms. Cycle 7: After refmac, R = 0.2341 (Rfree = 0.000) for 3201 atoms. Found 12 (30 requested) and removed 24 (17 requested) atoms. Cycle 8: After refmac, R = 0.2282 (Rfree = 0.000) for 3175 atoms. Found 13 (29 requested) and removed 21 (17 requested) atoms. Cycle 9: After refmac, R = 0.2226 (Rfree = 0.000) for 3158 atoms. Found 12 (29 requested) and removed 17 (17 requested) atoms. Cycle 10: After refmac, R = 0.2226 (Rfree = 0.000) for 3144 atoms. Found 15 (28 requested) and removed 17 (17 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.44 2.61 Search for helices and strands: 0 residues in 0 chains, 3216 seeds are put forward NCS extension: 30 residues added (14 deleted due to clashes), 3246 seeds are put forward Round 1: 276 peptides, 33 chains. Longest chain 33 peptides. Score 0.665 Round 2: 288 peptides, 28 chains. Longest chain 32 peptides. Score 0.739 Round 3: 280 peptides, 27 chains. Longest chain 46 peptides. Score 0.733 Round 4: 275 peptides, 28 chains. Longest chain 22 peptides. Score 0.714 Round 5: 285 peptides, 27 chains. Longest chain 32 peptides. Score 0.743 Taking the results from Round 5 Chains 29, Residues 258, Estimated correctness of the model 78.6 % 4 chains (82 residues) have been docked in sequence Building loops using Loopy2018 29 chains (258 residues) following loop building 4 chains (82 residues) in sequence following loop building ------------------------------------------------------ 8199 reflections ( 98.22 % complete ) and 5980 restraints for refining 3194 atoms. 4607 conditional restraints added. Observations/parameters ratio is 0.64 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2397 (Rfree = 0.000) for 3194 atoms. Found 27 (27 requested) and removed 27 (17 requested) atoms. Cycle 12: After refmac, R = 0.2185 (Rfree = 0.000) for 3187 atoms. Found 14 (27 requested) and removed 17 (17 requested) atoms. Cycle 13: After refmac, R = 0.2137 (Rfree = 0.000) for 3172 atoms. Found 10 (26 requested) and removed 18 (17 requested) atoms. Cycle 14: After refmac, R = 0.2100 (Rfree = 0.000) for 3157 atoms. Found 13 (25 requested) and removed 17 (17 requested) atoms. Cycle 15: After refmac, R = 0.2045 (Rfree = 0.000) for 3147 atoms. Found 10 (24 requested) and removed 17 (17 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.47 2.64 Search for helices and strands: 0 residues in 0 chains, 3209 seeds are put forward NCS extension: 30 residues added (9 deleted due to clashes), 3239 seeds are put forward Round 1: 270 peptides, 32 chains. Longest chain 19 peptides. Score 0.661 Round 2: 280 peptides, 26 chains. Longest chain 33 peptides. Score 0.742 Round 3: 283 peptides, 27 chains. Longest chain 24 peptides. Score 0.739 Round 4: 276 peptides, 28 chains. Longest chain 21 peptides. Score 0.716 Round 5: 280 peptides, 26 chains. Longest chain 29 peptides. Score 0.742 Taking the results from Round 5 Chains 29, Residues 254, Estimated correctness of the model 78.4 % 4 chains (71 residues) have been docked in sequence Building loops using Loopy2018 29 chains (254 residues) following loop building 4 chains (71 residues) in sequence following loop building ------------------------------------------------------ 8199 reflections ( 98.22 % complete ) and 6174 restraints for refining 3207 atoms. 4892 conditional restraints added. Observations/parameters ratio is 0.64 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2349 (Rfree = 0.000) for 3207 atoms. Found 24 (24 requested) and removed 24 (17 requested) atoms. Cycle 17: After refmac, R = 0.2144 (Rfree = 0.000) for 3198 atoms. Found 11 (23 requested) and removed 20 (17 requested) atoms. Cycle 18: After refmac, R = 0.2057 (Rfree = 0.000) for 3182 atoms. Found 13 (22 requested) and removed 17 (17 requested) atoms. Cycle 19: After refmac, R = 0.2010 (Rfree = 0.000) for 3171 atoms. Found 14 (22 requested) and removed 17 (17 requested) atoms. Cycle 20: After refmac, R = 0.1944 (Rfree = 0.000) for 3164 atoms. Found 7 (21 requested) and removed 17 (17 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.44 2.61 Search for helices and strands: 0 residues in 0 chains, 3208 seeds are put forward NCS extension: 24 residues added (3 deleted due to clashes), 3232 seeds are put forward Round 1: 267 peptides, 32 chains. Longest chain 18 peptides. Score 0.654 Round 2: 283 peptides, 28 chains. Longest chain 33 peptides. Score 0.730 Round 3: 277 peptides, 26 chains. Longest chain 21 peptides. Score 0.737 Round 4: 280 peptides, 27 chains. Longest chain 33 peptides. Score 0.733 Round 5: 286 peptides, 29 chains. Longest chain 20 peptides. Score 0.726 Taking the results from Round 3 Chains 30, Residues 251, Estimated correctness of the model 77.7 % 3 chains (40 residues) have been docked in sequence Building loops using Loopy2018 30 chains (251 residues) following loop building 3 chains (40 residues) in sequence following loop building ------------------------------------------------------ 8199 reflections ( 98.22 % complete ) and 6447 restraints for refining 3180 atoms. 5299 conditional restraints added. Observations/parameters ratio is 0.64 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2260 (Rfree = 0.000) for 3180 atoms. Found 20 (20 requested) and removed 20 (17 requested) atoms. Cycle 22: After refmac, R = 0.2085 (Rfree = 0.000) for 3171 atoms. Found 8 (20 requested) and removed 17 (17 requested) atoms. Cycle 23: After refmac, R = 0.2002 (Rfree = 0.000) for 3152 atoms. Found 8 (19 requested) and removed 17 (17 requested) atoms. Cycle 24: After refmac, R = 0.1957 (Rfree = 0.000) for 3139 atoms. Found 13 (18 requested) and removed 16 (16 requested) atoms. Cycle 25: After refmac, R = 0.1873 (Rfree = 0.000) for 3134 atoms. Found 5 (17 requested) and removed 16 (16 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.47 2.64 Search for helices and strands: 0 residues in 0 chains, 3192 seeds are put forward NCS extension: 15 residues added (5 deleted due to clashes), 3207 seeds are put forward Round 1: 268 peptides, 31 chains. Longest chain 17 peptides. Score 0.667 Round 2: 289 peptides, 28 chains. Longest chain 33 peptides. Score 0.741 Round 3: 297 peptides, 31 chains. Longest chain 32 peptides. Score 0.730 Round 4: 295 peptides, 28 chains. Longest chain 22 peptides. Score 0.752 Round 5: 295 peptides, 29 chains. Longest chain 20 peptides. Score 0.744 Taking the results from Round 4 Chains 29, Residues 267, Estimated correctness of the model 79.9 % 3 chains (54 residues) have been docked in sequence Building loops using Loopy2018 29 chains (267 residues) following loop building 3 chains (54 residues) in sequence following loop building ------------------------------------------------------ 8199 reflections ( 98.22 % complete ) and 6144 restraints for refining 3182 atoms. 4836 conditional restraints added. Observations/parameters ratio is 0.64 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2248 (Rfree = 0.000) for 3182 atoms. Found 17 (17 requested) and removed 20 (17 requested) atoms. Cycle 27: After refmac, R = 0.2065 (Rfree = 0.000) for 3167 atoms. Found 17 (17 requested) and removed 17 (17 requested) atoms. Cycle 28: After refmac, R = 0.1963 (Rfree = 0.000) for 3165 atoms. Found 10 (17 requested) and removed 18 (17 requested) atoms. Cycle 29: After refmac, R = 0.1893 (Rfree = 0.000) for 3154 atoms. Found 6 (17 requested) and removed 17 (17 requested) atoms. Cycle 30: After refmac, R = 0.1871 (Rfree = 0.000) for 3137 atoms. Found 9 (16 requested) and removed 16 (16 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.49 2.66 Search for helices and strands: 0 residues in 0 chains, 3201 seeds are put forward NCS extension: 15 residues added (8 deleted due to clashes), 3216 seeds are put forward Round 1: 270 peptides, 25 chains. Longest chain 27 peptides. Score 0.732 Round 2: 296 peptides, 29 chains. Longest chain 32 peptides. Score 0.746 Round 3: 285 peptides, 29 chains. Longest chain 33 peptides. Score 0.724 Round 4: 278 peptides, 28 chains. Longest chain 24 peptides. Score 0.720 Round 5: 283 peptides, 26 chains. Longest chain 31 peptides. Score 0.748 Taking the results from Round 5 Chains 27, Residues 257, Estimated correctness of the model 79.4 % 3 chains (58 residues) have been docked in sequence Building loops using Loopy2018 27 chains (257 residues) following loop building 3 chains (58 residues) in sequence following loop building ------------------------------------------------------ 8199 reflections ( 98.22 % complete ) and 6361 restraints for refining 3231 atoms. 5102 conditional restraints added. Observations/parameters ratio is 0.63 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2264 (Rfree = 0.000) for 3231 atoms. Found 17 (17 requested) and removed 30 (17 requested) atoms. Cycle 32: After refmac, R = 0.2089 (Rfree = 0.000) for 3209 atoms. Found 9 (17 requested) and removed 19 (17 requested) atoms. Cycle 33: After refmac, R = 0.2003 (Rfree = 0.000) for 3191 atoms. Found 14 (17 requested) and removed 19 (17 requested) atoms. Cycle 34: After refmac, R = 0.1947 (Rfree = 0.000) for 3183 atoms. Found 5 (17 requested) and removed 17 (17 requested) atoms. Cycle 35: After refmac, R = 0.1963 (Rfree = 0.000) for 3168 atoms. Found 13 (17 requested) and removed 17 (17 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.48 2.65 Search for helices and strands: 0 residues in 0 chains, 3213 seeds are put forward NCS extension: 17 residues added (16 deleted due to clashes), 3230 seeds are put forward Round 1: 263 peptides, 28 chains. Longest chain 24 peptides. Score 0.688 Round 2: 276 peptides, 28 chains. Longest chain 24 peptides. Score 0.716 Round 3: 281 peptides, 26 chains. Longest chain 25 peptides. Score 0.744 Round 4: 274 peptides, 30 chains. Longest chain 28 peptides. Score 0.692 Round 5: 280 peptides, 29 chains. Longest chain 28 peptides. Score 0.714 Taking the results from Round 3 Chains 29, Residues 255, Estimated correctness of the model 78.7 % 4 chains (67 residues) have been docked in sequence Building loops using Loopy2018 29 chains (255 residues) following loop building 4 chains (67 residues) in sequence following loop building ------------------------------------------------------ 8199 reflections ( 98.22 % complete ) and 6200 restraints for refining 3224 atoms. 4905 conditional restraints added. Observations/parameters ratio is 0.64 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2239 (Rfree = 0.000) for 3224 atoms. Found 17 (17 requested) and removed 22 (17 requested) atoms. Cycle 37: After refmac, R = 0.2105 (Rfree = 0.000) for 3208 atoms. Found 10 (17 requested) and removed 17 (17 requested) atoms. Cycle 38: After refmac, R = 0.2028 (Rfree = 0.000) for 3195 atoms. Found 14 (17 requested) and removed 17 (17 requested) atoms. Cycle 39: After refmac, R = 0.1986 (Rfree = 0.000) for 3186 atoms. Found 14 (17 requested) and removed 18 (17 requested) atoms. Cycle 40: After refmac, R = 0.1941 (Rfree = 0.000) for 3177 atoms. Found 10 (17 requested) and removed 17 (17 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.47 2.64 Search for helices and strands: 0 residues in 0 chains, 3241 seeds are put forward NCS extension: 15 residues added (3 deleted due to clashes), 3256 seeds are put forward Round 1: 248 peptides, 31 chains. Longest chain 24 peptides. Score 0.617 Round 2: 270 peptides, 28 chains. Longest chain 33 peptides. Score 0.703 Round 3: 261 peptides, 29 chains. Longest chain 24 peptides. Score 0.673 Round 4: 263 peptides, 27 chains. Longest chain 33 peptides. Score 0.698 Round 5: 276 peptides, 26 chains. Longest chain 33 peptides. Score 0.735 Taking the results from Round 5 Chains 27, Residues 250, Estimated correctness of the model 77.4 % 3 chains (51 residues) have been docked in sequence Building loops using Loopy2018 27 chains (250 residues) following loop building 3 chains (51 residues) in sequence following loop building ------------------------------------------------------ 8199 reflections ( 98.22 % complete ) and 6295 restraints for refining 3217 atoms. 5085 conditional restraints added. Observations/parameters ratio is 0.64 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2815 (Rfree = 0.000) for 3217 atoms. Found 17 (17 requested) and removed 34 (17 requested) atoms. Cycle 42: After refmac, R = 0.2329 (Rfree = 0.000) for 3182 atoms. Found 17 (17 requested) and removed 24 (17 requested) atoms. Cycle 43: After refmac, R = 0.2131 (Rfree = 0.000) for 3172 atoms. Found 10 (17 requested) and removed 19 (17 requested) atoms. Cycle 44: After refmac, R = 0.2078 (Rfree = 0.000) for 3156 atoms. Found 8 (17 requested) and removed 18 (17 requested) atoms. Cycle 45: After refmac, R = 0.2036 (Rfree = 0.000) for 3143 atoms. Found 8 (16 requested) and removed 16 (16 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.46 2.63 Search for helices and strands: 0 residues in 0 chains, 3186 seeds are put forward NCS extension: 24 residues added (11 deleted due to clashes), 3210 seeds are put forward Round 1: 267 peptides, 32 chains. Longest chain 21 peptides. Score 0.654 Round 2: 270 peptides, 28 chains. Longest chain 23 peptides. Score 0.703 Round 3: 267 peptides, 29 chains. Longest chain 17 peptides. Score 0.686 Round 4: 273 peptides, 30 chains. Longest chain 26 peptides. Score 0.689 Round 5: 286 peptides, 28 chains. Longest chain 33 peptides. Score 0.736 Taking the results from Round 5 Last building cycle: Chain fragments will be rearranged Chains 29, Residues 258, Estimated correctness of the model 77.5 % 2 chains (57 residues) have been docked in sequence Sequence coverage is 22 % Consider running further cycles of model building using 1vjn-3_warpNtrace.pdb as input Building loops using Loopy2018 29 chains (258 residues) following loop building 2 chains (57 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 8199 reflections ( 98.22 % complete ) and 6353 restraints for refining 3231 atoms. 5115 conditional restraints added. Observations/parameters ratio is 0.63 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2324 (Rfree = 0.000) for 3231 atoms. Found 0 (17 requested) and removed 8 (17 requested) atoms. Cycle 47: After refmac, R = 0.2251 (Rfree = 0.000) for 3214 atoms. Found 0 (17 requested) and removed 3 (17 requested) atoms. Cycle 48: After refmac, R = 0.2247 (Rfree = 0.000) for 3209 atoms. Found 0 (17 requested) and removed 5 (17 requested) atoms. Cycle 49: After refmac, R = 0.2212 (Rfree = 0.000) for 3200 atoms. TimeTaking 45.3