null Mon 24 Dec 08:04:04 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 2i51-1.7-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/2i51-1.7-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/2i51-1.7-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2i51-1.7-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/2i51-1.7-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2i51-1.7-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 08:04:09 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/2i51-1.7-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2i51-1.7-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 489 and 0 Target number of residues in the AU: 489 Target solvent content: 0.4555 Checking the provided sequence file Detected sequence length: 195 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 390 Adjusted target solvent content: 0.57 Input MTZ file: 2i51-1.7-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: 19 Cell parameters: 65.591 65.955 112.360 90.000 90.000 90.000 Input sequence file: 2i51-1.7-parrot-noncs.fasta_lf Building free atoms model in initial map for 3120 target number of atoms Had to go as low as 0.50 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: 56.880 1.700 Wilson plot Bfac: 15.38 49462 reflections ( 90.99 % complete ) and 0 restraints for refining 3462 atoms. Observations/parameters ratio is 3.57 ------------------------------------------------------ Starting model: R = 0.3299 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2824 (Rfree = 0.000) for 3462 atoms. Found 188 (188 requested) and removed 100 (94 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.68 1.53 NCS extension: 0 residues added, 3550 seeds are put forward Round 1: 325 peptides, 22 chains. Longest chain 51 peptides. Score 0.809 Round 2: 359 peptides, 14 chains. Longest chain 68 peptides. Score 0.889 Round 3: 371 peptides, 8 chains. Longest chain 131 peptides. Score 0.922 Round 4: 372 peptides, 7 chains. Longest chain 132 peptides. Score 0.927 Round 5: 372 peptides, 9 chains. Longest chain 105 peptides. Score 0.919 Taking the results from Round 4 Chains 7, Residues 365, Estimated correctness of the model 99.7 % 5 chains (349 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 133 A and 141 A Built loop between residues 171 A and 175 A Built loop between residues 134 B and 138 B 4 chains (378 residues) following loop building 2 chains (362 residues) in sequence following loop building ------------------------------------------------------ 49462 reflections ( 90.99 % complete ) and 3885 restraints for refining 3615 atoms. 779 conditional restraints added. Observations/parameters ratio is 3.42 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2811 (Rfree = 0.000) for 3615 atoms. Found 177 (196 requested) and removed 83 (98 requested) atoms. Cycle 2: After refmac, R = 0.2381 (Rfree = 0.000) for 3701 atoms. Found 173 (201 requested) and removed 33 (100 requested) atoms. Cycle 3: After refmac, R = 0.2177 (Rfree = 0.000) for 3823 atoms. Found 112 (209 requested) and removed 22 (104 requested) atoms. Cycle 4: After refmac, R = 0.2049 (Rfree = 0.000) for 3892 atoms. Found 106 (213 requested) and removed 29 (106 requested) atoms. Cycle 5: After refmac, R = 0.1955 (Rfree = 0.000) for 3951 atoms. Found 101 (216 requested) and removed 33 (108 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.68 1.53 NCS extension: 14 residues added (182 deleted due to clashes), 4038 seeds are put forward Round 1: 380 peptides, 6 chains. Longest chain 172 peptides. Score 0.935 Round 2: 381 peptides, 5 chains. Longest chain 172 peptides. Score 0.939 Round 3: 379 peptides, 7 chains. Longest chain 116 peptides. Score 0.931 Round 4: 381 peptides, 6 chains. Longest chain 172 peptides. Score 0.935 Round 5: 382 peptides, 5 chains. Longest chain 172 peptides. Score 0.939 Taking the results from Round 5 Chains 6, Residues 377, Estimated correctness of the model 99.7 % 5 chains (376 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 173 A and 176 A Built loop between residues 134 B and 140 B Built loop between residues 172 B and 175 B 3 chains (386 residues) following loop building 2 chains (385 residues) in sequence following loop building ------------------------------------------------------ 49462 reflections ( 90.99 % complete ) and 3785 restraints for refining 3810 atoms. 530 conditional restraints added. Observations/parameters ratio is 3.25 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2038 (Rfree = 0.000) for 3810 atoms. Found 163 (207 requested) and removed 58 (103 requested) atoms. Cycle 7: After refmac, R = 0.1910 (Rfree = 0.000) for 3911 atoms. Found 114 (213 requested) and removed 33 (106 requested) atoms. Cycle 8: After refmac, R = 0.1809 (Rfree = 0.000) for 3985 atoms. Found 104 (217 requested) and removed 24 (108 requested) atoms. Cycle 9: After refmac, R = 0.1771 (Rfree = 0.000) for 4057 atoms. Found 88 (221 requested) and removed 31 (110 requested) atoms. Cycle 10: After refmac, R = 0.1734 (Rfree = 0.000) for 4102 atoms. Found 102 (223 requested) and removed 36 (111 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.68 1.53 NCS extension: 8 residues added (187 deleted due to clashes), 4181 seeds are put forward Round 1: 379 peptides, 5 chains. Longest chain 170 peptides. Score 0.938 Round 2: 381 peptides, 6 chains. Longest chain 170 peptides. Score 0.935 Round 3: 381 peptides, 6 chains. Longest chain 134 peptides. Score 0.935 Round 4: 379 peptides, 7 chains. Longest chain 130 peptides. Score 0.931 Round 5: 380 peptides, 6 chains. Longest chain 134 peptides. Score 0.935 Taking the results from Round 1 Chains 8, Residues 374, Estimated correctness of the model 99.7 % 5 chains (371 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 172 A and 176 A Built loop between residues 133 B and 140 B Built loop between residues 172 B and 176 B 4 chains (385 residues) following loop building 2 chains (383 residues) in sequence following loop building ------------------------------------------------------ 49462 reflections ( 90.99 % complete ) and 3914 restraints for refining 3913 atoms. 670 conditional restraints added. Observations/parameters ratio is 3.16 ------------------------------------------------------ Cycle 11: After refmac, R = 0.1952 (Rfree = 0.000) for 3913 atoms. Found 169 (213 requested) and removed 62 (106 requested) atoms. Cycle 12: After refmac, R = 0.1812 (Rfree = 0.000) for 4012 atoms. Found 118 (218 requested) and removed 33 (109 requested) atoms. Cycle 13: After refmac, R = 0.1741 (Rfree = 0.000) for 4094 atoms. Found 96 (223 requested) and removed 37 (111 requested) atoms. Cycle 14: After refmac, R = 0.1707 (Rfree = 0.000) for 4145 atoms. Found 93 (226 requested) and removed 41 (113 requested) atoms. Cycle 15: After refmac, R = 0.1676 (Rfree = 0.000) for 4186 atoms. Found 104 (228 requested) and removed 44 (114 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.67 1.52 NCS extension: 6 residues added (188 deleted due to clashes), 4254 seeds are put forward Round 1: 380 peptides, 5 chains. Longest chain 170 peptides. Score 0.938 Round 2: 375 peptides, 6 chains. Longest chain 169 peptides. Score 0.932 Round 3: 380 peptides, 5 chains. Longest chain 169 peptides. Score 0.938 Round 4: 377 peptides, 7 chains. Longest chain 116 peptides. Score 0.929 Round 5: 379 peptides, 5 chains. Longest chain 169 peptides. Score 0.938 Taking the results from Round 5 Chains 7, Residues 374, Estimated correctness of the model 99.7 % 5 chains (372 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 172 A and 176 A Built loop between residues 133 B and 139 B Built loop between residues 171 B and 175 B 3 chains (384 residues) following loop building 2 chains (383 residues) in sequence following loop building ------------------------------------------------------ 49462 reflections ( 90.99 % complete ) and 3972 restraints for refining 3946 atoms. 731 conditional restraints added. Observations/parameters ratio is 3.13 ------------------------------------------------------ Cycle 16: After refmac, R = 0.1925 (Rfree = 0.000) for 3946 atoms. Found 200 (214 requested) and removed 55 (107 requested) atoms. Cycle 17: After refmac, R = 0.1830 (Rfree = 0.000) for 4082 atoms. Found 101 (222 requested) and removed 48 (111 requested) atoms. Cycle 18: After refmac, R = 0.1739 (Rfree = 0.000) for 4126 atoms. Found 101 (225 requested) and removed 32 (112 requested) atoms. Cycle 19: After refmac, R = 0.1701 (Rfree = 0.000) for 4186 atoms. Found 96 (228 requested) and removed 43 (114 requested) atoms. Cycle 20: After refmac, R = 0.1670 (Rfree = 0.000) for 4233 atoms. Found 91 (230 requested) and removed 49 (115 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.67 1.52 NCS extension: 5 residues added (186 deleted due to clashes), 4282 seeds are put forward Round 1: 381 peptides, 5 chains. Longest chain 170 peptides. Score 0.939 Round 2: 382 peptides, 6 chains. Longest chain 171 peptides. Score 0.936 Round 3: 381 peptides, 6 chains. Longest chain 133 peptides. Score 0.935 Round 4: 380 peptides, 7 chains. Longest chain 113 peptides. Score 0.931 Round 5: 383 peptides, 5 chains. Longest chain 172 peptides. Score 0.940 Taking the results from Round 5 Chains 8, Residues 378, Estimated correctness of the model 99.8 % 5 chains (375 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 173 A and 177 A Built loop between residues 133 B and 139 B Built loop between residues 173 B and 176 B 4 chains (387 residues) following loop building 2 chains (385 residues) in sequence following loop building ------------------------------------------------------ 49462 reflections ( 90.99 % complete ) and 4001 restraints for refining 3975 atoms. 743 conditional restraints added. Observations/parameters ratio is 3.11 ------------------------------------------------------ Cycle 21: After refmac, R = 0.1914 (Rfree = 0.000) for 3975 atoms. Found 195 (212 requested) and removed 57 (108 requested) atoms. Cycle 22: After refmac, R = 0.1812 (Rfree = 0.000) for 4102 atoms. Found 122 (219 requested) and removed 48 (111 requested) atoms. Cycle 23: After refmac, R = 0.1747 (Rfree = 0.000) for 4171 atoms. Found 97 (222 requested) and removed 49 (113 requested) atoms. Cycle 24: After refmac, R = 0.1693 (Rfree = 0.000) for 4211 atoms. Found 92 (220 requested) and removed 49 (114 requested) atoms. Cycle 25: After refmac, R = 0.1671 (Rfree = 0.000) for 4245 atoms. Found 109 (217 requested) and removed 59 (115 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.68 1.53 NCS extension: 0 residues added, 4296 seeds are put forward Round 1: 381 peptides, 5 chains. Longest chain 170 peptides. Score 0.939 Round 2: 380 peptides, 7 chains. Longest chain 128 peptides. Score 0.931 Round 3: 380 peptides, 6 chains. Longest chain 133 peptides. Score 0.935 Round 4: 380 peptides, 6 chains. Longest chain 170 peptides. Score 0.935 Round 5: 379 peptides, 7 chains. Longest chain 127 peptides. Score 0.931 Taking the results from Round 1 Chains 6, Residues 376, Estimated correctness of the model 99.7 % 5 chains (375 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 172 A and 175 A Built loop between residues 133 B and 139 B Built loop between residues 171 B and 175 B 2 chains (385 residues) following loop building 2 chains (385 residues) in sequence following loop building ------------------------------------------------------ 49462 reflections ( 90.99 % complete ) and 3994 restraints for refining 3972 atoms. 740 conditional restraints added. Observations/parameters ratio is 3.11 ------------------------------------------------------ Cycle 26: After refmac, R = 0.1901 (Rfree = 0.000) for 3972 atoms. Found 185 (199 requested) and removed 49 (108 requested) atoms. Cycle 27: After refmac, R = 0.1789 (Rfree = 0.000) for 4098 atoms. Found 121 (205 requested) and removed 36 (111 requested) atoms. Cycle 28: After refmac, R = 0.1731 (Rfree = 0.000) for 4176 atoms. Found 84 (209 requested) and removed 35 (113 requested) atoms. Cycle 29: After refmac, R = 0.1692 (Rfree = 0.000) for 4215 atoms. Found 91 (212 requested) and removed 34 (115 requested) atoms. Cycle 30: After refmac, R = 0.1672 (Rfree = 0.000) for 4265 atoms. Found 93 (213 requested) and removed 49 (116 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.68 1.53 NCS extension: 84 residues added (109 deleted due to clashes), 4396 seeds are put forward Round 1: 376 peptides, 5 chains. Longest chain 167 peptides. Score 0.936 Round 2: 377 peptides, 6 chains. Longest chain 168 peptides. Score 0.933 Round 3: 378 peptides, 5 chains. Longest chain 168 peptides. Score 0.937 Round 4: 377 peptides, 7 chains. Longest chain 112 peptides. Score 0.929 Round 5: 379 peptides, 5 chains. Longest chain 169 peptides. Score 0.938 Taking the results from Round 5 Chains 7, Residues 374, Estimated correctness of the model 99.7 % 5 chains (372 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 134 A and 140 A Built loop between residues 172 A and 175 A Built loop between residues 173 B and 177 B 3 chains (383 residues) following loop building 2 chains (382 residues) in sequence following loop building ------------------------------------------------------ 49462 reflections ( 90.99 % complete ) and 4050 restraints for refining 3979 atoms. 814 conditional restraints added. Observations/parameters ratio is 3.11 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1930 (Rfree = 0.000) for 3979 atoms. Found 191 (194 requested) and removed 50 (108 requested) atoms. Cycle 32: After refmac, R = 0.1832 (Rfree = 0.000) for 4111 atoms. Found 108 (202 requested) and removed 33 (112 requested) atoms. Cycle 33: After refmac, R = 0.1769 (Rfree = 0.000) for 4182 atoms. Found 102 (204 requested) and removed 37 (113 requested) atoms. Cycle 34: After refmac, R = 0.1730 (Rfree = 0.000) for 4238 atoms. Found 89 (208 requested) and removed 40 (115 requested) atoms. Cycle 35: After refmac, R = 0.1704 (Rfree = 0.000) for 4275 atoms. Found 105 (210 requested) and removed 48 (116 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.67 1.52 NCS extension: 0 residues added (3 deleted due to clashes), 4332 seeds are put forward Round 1: 380 peptides, 5 chains. Longest chain 170 peptides. Score 0.938 Round 2: 375 peptides, 6 chains. Longest chain 169 peptides. Score 0.932 Round 3: 380 peptides, 5 chains. Longest chain 169 peptides. Score 0.938 Round 4: 379 peptides, 7 chains. Longest chain 116 peptides. Score 0.931 Round 5: 378 peptides, 7 chains. Longest chain 113 peptides. Score 0.930 Taking the results from Round 3 Chains 6, Residues 375, Estimated correctness of the model 99.7 % 5 chains (374 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 172 A and 175 A Built loop between residues 134 B and 140 B Built loop between residues 173 B and 176 B 3 chains (384 residues) following loop building 2 chains (383 residues) in sequence following loop building ------------------------------------------------------ 49462 reflections ( 90.99 % complete ) and 4093 restraints for refining 3980 atoms. 852 conditional restraints added. Observations/parameters ratio is 3.11 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1909 (Rfree = 0.000) for 3980 atoms. Found 181 (194 requested) and removed 51 (108 requested) atoms. Cycle 37: After refmac, R = 0.1800 (Rfree = 0.000) for 4102 atoms. Found 109 (201 requested) and removed 41 (111 requested) atoms. Cycle 38: After refmac, R = 0.1739 (Rfree = 0.000) for 4163 atoms. Found 86 (204 requested) and removed 37 (113 requested) atoms. Cycle 39: After refmac, R = 0.1697 (Rfree = 0.000) for 4207 atoms. Found 91 (206 requested) and removed 43 (114 requested) atoms. Cycle 40: After refmac, R = 0.1661 (Rfree = 0.000) for 4246 atoms. Found 94 (208 requested) and removed 42 (115 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.68 1.53 NCS extension: 0 residues added, 4299 seeds are put forward Round 1: 380 peptides, 5 chains. Longest chain 170 peptides. Score 0.938 Round 2: 378 peptides, 6 chains. Longest chain 169 peptides. Score 0.934 Round 3: 379 peptides, 5 chains. Longest chain 169 peptides. Score 0.938 Round 4: 379 peptides, 6 chains. Longest chain 133 peptides. Score 0.934 Round 5: 379 peptides, 5 chains. Longest chain 170 peptides. Score 0.938 Taking the results from Round 5 Chains 6, Residues 374, Estimated correctness of the model 99.7 % 5 chains (373 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 173 A and 176 A Built loop between residues 133 B and 140 B Built loop between residues 172 B and 175 B 3 chains (384 residues) following loop building 2 chains (383 residues) in sequence following loop building ------------------------------------------------------ 49462 reflections ( 90.99 % complete ) and 4128 restraints for refining 4026 atoms. 887 conditional restraints added. Observations/parameters ratio is 3.07 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1908 (Rfree = 0.000) for 4026 atoms. Found 180 (197 requested) and removed 53 (109 requested) atoms. Cycle 42: After refmac, R = 0.1794 (Rfree = 0.000) for 4141 atoms. Found 112 (203 requested) and removed 38 (113 requested) atoms. Cycle 43: After refmac, R = 0.1729 (Rfree = 0.000) for 4205 atoms. Found 105 (206 requested) and removed 48 (114 requested) atoms. Cycle 44: After refmac, R = 0.1707 (Rfree = 0.000) for 4256 atoms. Found 100 (209 requested) and removed 42 (116 requested) atoms. Cycle 45: After refmac, R = 0.1680 (Rfree = 0.000) for 4312 atoms. Found 111 (211 requested) and removed 52 (117 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.68 1.53 NCS extension: 0 residues added, 4373 seeds are put forward Round 1: 380 peptides, 5 chains. Longest chain 170 peptides. Score 0.938 Round 2: 379 peptides, 6 chains. Longest chain 170 peptides. Score 0.934 Round 3: 380 peptides, 5 chains. Longest chain 170 peptides. Score 0.938 Round 4: 377 peptides, 8 chains. Longest chain 116 peptides. Score 0.926 Round 5: 377 peptides, 8 chains. Longest chain 112 peptides. Score 0.926 Taking the results from Round 3 Last building cycle: Chain fragments will be rearranged Chains 7, Residues 375, Estimated correctness of the model 99.7 % 5 chains (373 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 172 A and 175 A Built loop between residues 133 B and 140 B Built loop between residues 173 B and 177 B 3 chains (385 residues) following loop building 2 chains (384 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 49462 reflections ( 90.99 % complete ) and 3249 restraints for refining 3153 atoms. Observations/parameters ratio is 3.92 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2675 (Rfree = 0.000) for 3153 atoms. Found 142 (154 requested) and removed 0 (154 requested) atoms. Cycle 47: After refmac, R = 0.2384 (Rfree = 0.000) for 3153 atoms. Found 46 (161 requested) and removed 0 (89 requested) atoms. Cycle 48: After refmac, R = 0.2206 (Rfree = 0.000) for 3153 atoms. Found 37 (163 requested) and removed 4 (90 requested) atoms. Cycle 49: After refmac, R = 0.2099 (Rfree = 0.000) for 3153 atoms. Found 23 (165 requested) and removed 5 (91 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 09:02:29 GMT 2018 Job finished. TimeTaking 58.41 Used memory is bytes: 18392720