Mon 24 Dec 07:40:25 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2pke-1.8-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/2pke-1.8-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/2pke-1.8-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2pke-1.8-parrot-noncs 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/noncs/ArpWArp/wArpResults/WorkingDir/2pke-1.8-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2pke-1.8-parrot-noncs ############### 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 07:40:29 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/noncs/ArpWArp/wArpResults/WorkingDir/2pke-1.8-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2pke-1.8-parrot-noncs/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 424 and 0 Target number of residues in the AU: 424 Target solvent content: 0.4894 Checking the provided sequence file Detected sequence length: 251 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 502 Adjusted target solvent content: 0.40 Input MTZ file: 2pke-1.8-parrot-noncs.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: 4 Cell parameters: 34.220 107.280 62.650 90.000 102.296 90.000 Input sequence file: 2pke-1.8-parrot-noncs.fasta_lf Building free atoms model in initial map for 4016 target number of atoms Had to go as low as 0.35 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: 61.213 1.810 Wilson plot Bfac: 21.23 33222 reflections ( 85.82 % complete ) and 0 restraints for refining 4461 atoms. Observations/parameters ratio is 1.86 ------------------------------------------------------ Starting model: R = 0.3171 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2706 (Rfree = 0.000) for 4461 atoms. Found 103 (203 requested) and removed 110 (101 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.01 2.30 NCS extension: 0 residues added, 4454 seeds are put forward Round 1: 297 peptides, 42 chains. Longest chain 17 peptides. Score 0.605 Round 2: 362 peptides, 30 chains. Longest chain 31 peptides. Score 0.825 Round 3: 390 peptides, 19 chains. Longest chain 58 peptides. Score 0.905 Round 4: 403 peptides, 17 chains. Longest chain 59 peptides. Score 0.920 Round 5: 408 peptides, 13 chains. Longest chain 80 peptides. Score 0.936 Taking the results from Round 5 Chains 14, Residues 395, Estimated correctness of the model 99.7 % 10 chains (364 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 99 A and 104 A Built loop between residues 207 A and 217 A Built loop between residues 150 B and 153 B Built loop between residues 194 B and 197 B 10 chains (412 residues) following loop building 6 chains (381 residues) in sequence following loop building ------------------------------------------------------ 33222 reflections ( 85.82 % complete ) and 4458 restraints for refining 3987 atoms. 1323 conditional restraints added. Observations/parameters ratio is 2.08 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3089 (Rfree = 0.000) for 3987 atoms. Found 107 (181 requested) and removed 95 (90 requested) atoms. Cycle 2: After refmac, R = 0.2741 (Rfree = 0.000) for 3988 atoms. Found 99 (178 requested) and removed 80 (91 requested) atoms. Cycle 3: After refmac, R = 0.2565 (Rfree = 0.000) for 3974 atoms. Found 87 (175 requested) and removed 26 (91 requested) atoms. Cycle 4: After refmac, R = 0.2431 (Rfree = 0.000) for 4025 atoms. Found 82 (176 requested) and removed 21 (91 requested) atoms. Failed to save intermediate PDB Cycle 5: After refmac, R = 0.2316 (Rfree = 0.000) for 4069 atoms. Found 71 (179 requested) and removed 11 (93 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.92 2.20 NCS extension: 14 residues added (12 deleted due to clashes), 4151 seeds are put forward Round 1: 411 peptides, 11 chains. Longest chain 138 peptides. Score 0.944 Round 2: 419 peptides, 10 chains. Longest chain 138 peptides. Score 0.950 Round 3: 420 peptides, 9 chains. Longest chain 138 peptides. Score 0.953 Round 4: 419 peptides, 12 chains. Longest chain 105 peptides. Score 0.944 Round 5: 422 peptides, 11 chains. Longest chain 138 peptides. Score 0.948 Taking the results from Round 3 Chains 11, Residues 411, Estimated correctness of the model 99.8 % 8 chains (398 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 85 A and 89 A Built loop between residues 152 A and 156 A Built loop between residues 208 B and 217 B 6 chains (423 residues) following loop building 5 chains (412 residues) in sequence following loop building ------------------------------------------------------ 33222 reflections ( 85.82 % complete ) and 4202 restraints for refining 4034 atoms. 905 conditional restraints added. Observations/parameters ratio is 2.06 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2441 (Rfree = 0.000) for 4034 atoms. Found 109 (176 requested) and removed 93 (91 requested) atoms. Cycle 7: After refmac, R = 0.2274 (Rfree = 0.000) for 4043 atoms. Found 92 (173 requested) and removed 29 (92 requested) atoms. Cycle 8: After refmac, R = 0.2193 (Rfree = 0.000) for 4101 atoms. Found 69 (175 requested) and removed 28 (93 requested) atoms. Cycle 9: After refmac, R = 0.2106 (Rfree = 0.000) for 4136 atoms. Found 69 (177 requested) and removed 17 (94 requested) atoms. Cycle 10: After refmac, R = 0.2065 (Rfree = 0.000) for 4177 atoms. Found 71 (179 requested) and removed 23 (95 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.91 2.19 NCS extension: 88 residues added (50 deleted due to clashes), 4318 seeds are put forward Round 1: 413 peptides, 11 chains. Longest chain 87 peptides. Score 0.944 Round 2: 417 peptides, 11 chains. Longest chain 116 peptides. Score 0.946 Round 3: 421 peptides, 9 chains. Longest chain 138 peptides. Score 0.953 Round 4: 418 peptides, 12 chains. Longest chain 116 peptides. Score 0.943 Round 5: 417 peptides, 10 chains. Longest chain 104 peptides. Score 0.949 Taking the results from Round 3 Chains 10, Residues 412, Estimated correctness of the model 99.8 % 8 chains (400 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 18 B and 21 B Built loop between residues 103 B and 107 B Built loop between residues 207 B and 217 B 7 chains (426 residues) following loop building 5 chains (414 residues) in sequence following loop building ------------------------------------------------------ 33222 reflections ( 85.82 % complete ) and 4213 restraints for refining 4095 atoms. 897 conditional restraints added. Observations/parameters ratio is 2.03 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2223 (Rfree = 0.000) for 4095 atoms. Found 146 (175 requested) and removed 81 (93 requested) atoms. Cycle 12: After refmac, R = 0.2108 (Rfree = 0.000) for 4157 atoms. Found 95 (174 requested) and removed 29 (94 requested) atoms. Cycle 13: After refmac, R = 0.2034 (Rfree = 0.000) for 4220 atoms. Found 72 (177 requested) and removed 36 (96 requested) atoms. Cycle 14: After refmac, R = 0.1977 (Rfree = 0.000) for 4249 atoms. Found 76 (178 requested) and removed 32 (96 requested) atoms. Cycle 15: After refmac, R = 0.1932 (Rfree = 0.000) for 4291 atoms. Found 82 (179 requested) and removed 40 (97 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.90 2.17 NCS extension: 98 residues added (45 deleted due to clashes), 4434 seeds are put forward Round 1: 420 peptides, 9 chains. Longest chain 137 peptides. Score 0.953 Round 2: 422 peptides, 10 chains. Longest chain 116 peptides. Score 0.951 Round 3: 421 peptides, 10 chains. Longest chain 102 peptides. Score 0.950 Round 4: 419 peptides, 9 chains. Longest chain 116 peptides. Score 0.952 Round 5: 418 peptides, 12 chains. Longest chain 103 peptides. Score 0.943 Taking the results from Round 1 Chains 9, Residues 411, Estimated correctness of the model 99.8 % 8 chains (400 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 153 A and 156 A Built loop between residues 18 B and 21 B Built loop between residues 207 B and 218 B 6 chains (425 residues) following loop building 5 chains (414 residues) in sequence following loop building ------------------------------------------------------ 33222 reflections ( 85.82 % complete ) and 4265 restraints for refining 4171 atoms. 952 conditional restraints added. Observations/parameters ratio is 1.99 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2135 (Rfree = 0.000) for 4171 atoms. Found 135 (174 requested) and removed 72 (94 requested) atoms. Cycle 17: After refmac, R = 0.2035 (Rfree = 0.000) for 4230 atoms. Found 112 (173 requested) and removed 32 (96 requested) atoms. Cycle 18: After refmac, R = 0.1985 (Rfree = 0.000) for 4308 atoms. Found 77 (176 requested) and removed 46 (98 requested) atoms. Cycle 19: After refmac, R = 0.1925 (Rfree = 0.000) for 4337 atoms. Found 84 (173 requested) and removed 45 (98 requested) atoms. Cycle 20: After refmac, R = 0.1900 (Rfree = 0.000) for 4367 atoms. Found 99 (171 requested) and removed 60 (99 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.89 2.16 NCS extension: 94 residues added (47 deleted due to clashes), 4504 seeds are put forward Round 1: 420 peptides, 10 chains. Longest chain 138 peptides. Score 0.950 Round 2: 425 peptides, 8 chains. Longest chain 138 peptides. Score 0.957 Round 3: 423 peptides, 11 chains. Longest chain 84 peptides. Score 0.948 Round 4: 427 peptides, 7 chains. Longest chain 153 peptides. Score 0.960 Round 5: 425 peptides, 9 chains. Longest chain 153 peptides. Score 0.954 Taking the results from Round 4 Chains 7, Residues 420, Estimated correctness of the model 99.9 % 7 chains (420 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 208 A and 217 A Built loop between residues 18 B and 21 B 5 chains (430 residues) following loop building 5 chains (430 residues) in sequence following loop building ------------------------------------------------------ 33222 reflections ( 85.82 % complete ) and 4237 restraints for refining 4212 atoms. 832 conditional restraints added. Observations/parameters ratio is 1.97 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2085 (Rfree = 0.000) for 4212 atoms. Found 154 (160 requested) and removed 95 (95 requested) atoms. Cycle 22: After refmac, R = 0.2008 (Rfree = 0.000) for 4268 atoms. Found 98 (159 requested) and removed 43 (97 requested) atoms. Cycle 23: After refmac, R = 0.1983 (Rfree = 0.000) for 4321 atoms. Found 110 (161 requested) and removed 50 (98 requested) atoms. Cycle 24: After refmac, R = 0.1946 (Rfree = 0.000) for 4378 atoms. Found 99 (163 requested) and removed 54 (99 requested) atoms. Cycle 25: After refmac, R = 0.1945 (Rfree = 0.000) for 4418 atoms. Found 96 (161 requested) and removed 79 (100 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.89 2.16 NCS extension: 18 residues added (2 deleted due to clashes), 4455 seeds are put forward Round 1: 423 peptides, 7 chains. Longest chain 152 peptides. Score 0.959 Round 2: 422 peptides, 9 chains. Longest chain 121 peptides. Score 0.953 Round 3: 420 peptides, 9 chains. Longest chain 120 peptides. Score 0.953 Round 4: 420 peptides, 8 chains. Longest chain 121 peptides. Score 0.956 Round 5: 422 peptides, 9 chains. Longest chain 104 peptides. Score 0.953 Taking the results from Round 1 Chains 8, Residues 416, Estimated correctness of the model 99.9 % 7 chains (414 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 18 A and 21 A Built loop between residues 207 A and 218 A 6 chains (428 residues) following loop building 5 chains (426 residues) in sequence following loop building ------------------------------------------------------ 33222 reflections ( 85.82 % complete ) and 4322 restraints for refining 4228 atoms. 942 conditional restraints added. Observations/parameters ratio is 1.96 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2076 (Rfree = 0.000) for 4228 atoms. Found 145 (150 requested) and removed 94 (96 requested) atoms. Cycle 27: After refmac, R = 0.2029 (Rfree = 0.000) for 4276 atoms. Found 115 (147 requested) and removed 52 (97 requested) atoms. Cycle 28: After refmac, R = 0.1981 (Rfree = 0.000) for 4338 atoms. Found 104 (150 requested) and removed 56 (98 requested) atoms. Cycle 29: After refmac, R = 0.1956 (Rfree = 0.000) for 4383 atoms. Found 100 (147 requested) and removed 74 (99 requested) atoms. Cycle 30: After refmac, R = 0.1957 (Rfree = 0.000) for 4403 atoms. Found 102 (144 requested) and removed 64 (100 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.90 2.17 NCS extension: 37 residues added (28 deleted due to clashes), 4478 seeds are put forward Round 1: 423 peptides, 8 chains. Longest chain 139 peptides. Score 0.957 Round 2: 424 peptides, 10 chains. Longest chain 139 peptides. Score 0.951 Round 3: 424 peptides, 8 chains. Longest chain 98 peptides. Score 0.957 Round 4: 420 peptides, 9 chains. Longest chain 103 peptides. Score 0.953 Round 5: 425 peptides, 9 chains. Longest chain 141 peptides. Score 0.954 Taking the results from Round 3 Chains 10, Residues 416, Estimated correctness of the model 99.8 % 8 chains (404 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 120 A and 123 A Built loop between residues 208 A and 217 A Built loop between residues 150 B and 158 B 6 chains (430 residues) following loop building 5 chains (421 residues) in sequence following loop building ------------------------------------------------------ 33222 reflections ( 85.82 % complete ) and 4327 restraints for refining 4205 atoms. 964 conditional restraints added. Observations/parameters ratio is 1.98 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2090 (Rfree = 0.000) for 4205 atoms. Found 134 (134 requested) and removed 88 (95 requested) atoms. Cycle 32: After refmac, R = 0.2030 (Rfree = 0.000) for 4248 atoms. Found 121 (131 requested) and removed 23 (96 requested) atoms. Cycle 33: After refmac, R = 0.1983 (Rfree = 0.000) for 4344 atoms. Found 78 (134 requested) and removed 50 (98 requested) atoms. Cycle 34: After refmac, R = 0.1917 (Rfree = 0.000) for 4371 atoms. Found 88 (131 requested) and removed 32 (99 requested) atoms. Cycle 35: After refmac, R = 0.1895 (Rfree = 0.000) for 4424 atoms. Found 65 (133 requested) and removed 53 (100 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.90 2.17 NCS extension: 19 residues added (1 deleted due to clashes), 4457 seeds are put forward Round 1: 422 peptides, 9 chains. Longest chain 138 peptides. Score 0.953 Round 2: 423 peptides, 8 chains. Longest chain 138 peptides. Score 0.957 Round 3: 423 peptides, 9 chains. Longest chain 86 peptides. Score 0.954 Round 4: 423 peptides, 10 chains. Longest chain 102 peptides. Score 0.951 Round 5: 424 peptides, 8 chains. Longest chain 118 peptides. Score 0.957 Taking the results from Round 5 Chains 12, Residues 416, Estimated correctness of the model 99.8 % 8 chains (401 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 165 A and 168 A Built loop between residues 207 A and 217 A Built loop between residues 86 B and 91 B 8 chains (430 residues) following loop building 5 chains (416 residues) in sequence following loop building ------------------------------------------------------ 33222 reflections ( 85.82 % complete ) and 4373 restraints for refining 4238 atoms. 1030 conditional restraints added. Observations/parameters ratio is 1.96 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2071 (Rfree = 0.000) for 4238 atoms. Found 123 (123 requested) and removed 71 (96 requested) atoms. Cycle 37: After refmac, R = 0.2006 (Rfree = 0.000) for 4285 atoms. Found 112 (121 requested) and removed 23 (97 requested) atoms. Cycle 38: After refmac, R = 0.1956 (Rfree = 0.000) for 4371 atoms. Found 82 (123 requested) and removed 54 (99 requested) atoms. Cycle 39: After refmac, R = 0.1885 (Rfree = 0.000) for 4399 atoms. Found 95 (120 requested) and removed 42 (100 requested) atoms. Cycle 40: After refmac, R = 0.1861 (Rfree = 0.000) for 4449 atoms. Found 71 (121 requested) and removed 48 (101 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.89 2.16 NCS extension: 107 residues added (94 deleted due to clashes), 4580 seeds are put forward Round 1: 419 peptides, 9 chains. Longest chain 138 peptides. Score 0.952 Round 2: 423 peptides, 8 chains. Longest chain 138 peptides. Score 0.957 Round 3: 424 peptides, 7 chains. Longest chain 138 peptides. Score 0.960 Round 4: 423 peptides, 8 chains. Longest chain 152 peptides. Score 0.957 Round 5: 422 peptides, 8 chains. Longest chain 152 peptides. Score 0.956 Taking the results from Round 3 Chains 8, Residues 417, Estimated correctness of the model 99.9 % 7 chains (416 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 91 A and 94 A Built loop between residues 207 B and 218 B 6 chains (429 residues) following loop building 5 chains (428 residues) in sequence following loop building ------------------------------------------------------ 33222 reflections ( 85.82 % complete ) and 4364 restraints for refining 4274 atoms. 972 conditional restraints added. Observations/parameters ratio is 1.94 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2042 (Rfree = 0.000) for 4274 atoms. Found 113 (113 requested) and removed 85 (97 requested) atoms. Cycle 42: After refmac, R = 0.1989 (Rfree = 0.000) for 4301 atoms. Found 109 (109 requested) and removed 29 (97 requested) atoms. Cycle 43: After refmac, R = 0.1941 (Rfree = 0.000) for 4378 atoms. Found 90 (111 requested) and removed 48 (99 requested) atoms. Cycle 44: After refmac, R = 0.1893 (Rfree = 0.000) for 4414 atoms. Found 99 (109 requested) and removed 54 (100 requested) atoms. Cycle 45: After refmac, R = 0.1865 (Rfree = 0.000) for 4459 atoms. Found 93 (106 requested) and removed 55 (101 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.89 2.16 NCS extension: 41 residues added (24 deleted due to clashes), 4538 seeds are put forward Round 1: 420 peptides, 8 chains. Longest chain 138 peptides. Score 0.956 Round 2: 426 peptides, 7 chains. Longest chain 139 peptides. Score 0.960 Round 3: 423 peptides, 9 chains. Longest chain 115 peptides. Score 0.954 Round 4: 425 peptides, 8 chains. Longest chain 139 peptides. Score 0.957 Round 5: 424 peptides, 9 chains. Longest chain 139 peptides. Score 0.954 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 10, Residues 419, Estimated correctness of the model 99.9 % 7 chains (404 residues) have been docked in sequence Sequence coverage is 96 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 185 A and 187 A Built loop between residues 207 B and 218 B 8 chains (430 residues) following loop building 5 chains (415 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 33222 reflections ( 85.82 % complete ) and 3347 restraints for refining 3288 atoms. Observations/parameters ratio is 2.53 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2601 (Rfree = 0.000) for 3288 atoms. Found 35 (74 requested) and removed 0 (74 requested) atoms. Cycle 47: After refmac, R = 0.2434 (Rfree = 0.000) for 3288 atoms. Found 22 (75 requested) and removed 0 (75 requested) atoms. Cycle 48: After refmac, R = 0.2339 (Rfree = 0.000) for 3288 atoms. Found 15 (76 requested) and removed 0 (76 requested) atoms. Cycle 49: After refmac, R = 0.2275 (Rfree = 0.000) for 3288 atoms. TimeTaking 56.65