null Sun 23 Dec 22:23:05 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2o08-2.5-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2o08-2.5-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2o08-2.5-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2o08-2.5-parrot-hancs 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/hancs/ArpWArp/wArpResults/WorkingDir/2o08-2.5-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2o08-2.5-parrot-hancs ############### 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 ============================================================ Sun 23 Dec 22:23:15 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/hancs/ArpWArp/wArpResults/WorkingDir/2o08-2.5-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2o08-2.5-parrot-hancs/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 442 and 0 Target number of residues in the AU: 442 Target solvent content: 0.5609 Checking the provided sequence file Detected sequence length: 188 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 376 Adjusted target solvent content: 0.63 Input MTZ file: 2o08-2.5-parrot-hancs.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: 20 Cell parameters: 87.690 166.470 74.630 90.000 90.000 90.000 Input sequence file: 2o08-2.5-parrot-hancs.fasta_lf Building free atoms model in initial map for 3008 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: 83.235 2.500 Wilson plot Bfac: 38.59 19066 reflections ( 98.80 % complete ) and 0 restraints for refining 3348 atoms. Observations/parameters ratio is 1.42 ------------------------------------------------------ Starting model: R = 0.3255 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2611 (Rfree = 0.000) for 3348 atoms. Found 46 (60 requested) and removed 35 (30 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.57 2.15 NCS extension: 0 residues added, 3359 seeds are put forward Round 1: 288 peptides, 36 chains. Longest chain 24 peptides. Score 0.593 Round 2: 318 peptides, 27 chains. Longest chain 32 peptides. Score 0.730 Round 3: 321 peptides, 26 chains. Longest chain 32 peptides. Score 0.742 Round 4: 343 peptides, 18 chains. Longest chain 75 peptides. Score 0.824 Round 5: 345 peptides, 16 chains. Longest chain 61 peptides. Score 0.838 Taking the results from Round 5 Chains 18, Residues 329, Estimated correctness of the model 94.8 % 9 chains (276 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 17 A and 21 A Built loop between residues 96 A and 102 A Built loop between residues 62 B and 70 B 14 chains (341 residues) following loop building 6 chains (291 residues) in sequence following loop building ------------------------------------------------------ 19066 reflections ( 98.80 % complete ) and 4003 restraints for refining 3350 atoms. 1403 conditional restraints added. Observations/parameters ratio is 1.42 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2759 (Rfree = 0.000) for 3350 atoms. Found 60 (60 requested) and removed 40 (30 requested) atoms. Cycle 2: After refmac, R = 0.2543 (Rfree = 0.000) for 3318 atoms. Found 49 (60 requested) and removed 46 (30 requested) atoms. Cycle 3: After refmac, R = 0.2377 (Rfree = 0.000) for 3296 atoms. Found 38 (58 requested) and removed 37 (30 requested) atoms. Cycle 4: After refmac, R = 0.2312 (Rfree = 0.000) for 3280 atoms. Found 31 (55 requested) and removed 31 (29 requested) atoms. Cycle 5: After refmac, R = 0.2241 (Rfree = 0.000) for 3267 atoms. Found 37 (54 requested) and removed 31 (29 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.55 2.14 NCS extension: 221 residues added (122 deleted due to clashes), 3507 seeds are put forward Round 1: 350 peptides, 11 chains. Longest chain 104 peptides. Score 0.870 Round 2: 358 peptides, 8 chains. Longest chain 74 peptides. Score 0.890 Round 3: 357 peptides, 11 chains. Longest chain 76 peptides. Score 0.875 Round 4: 357 peptides, 10 chains. Longest chain 81 peptides. Score 0.880 Round 5: 347 peptides, 13 chains. Longest chain 71 peptides. Score 0.857 Taking the results from Round 2 Chains 9, Residues 350, Estimated correctness of the model 97.5 % 6 chains (338 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 119 A and 126 A Built loop between residues 74 B and 77 B Built loop between residues 122 B and 125 B 6 chains (360 residues) following loop building 3 chains (348 residues) in sequence following loop building ------------------------------------------------------ 19066 reflections ( 98.80 % complete ) and 3451 restraints for refining 3270 atoms. 536 conditional restraints added. Observations/parameters ratio is 1.46 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2202 (Rfree = 0.000) for 3270 atoms. Found 53 (53 requested) and removed 36 (29 requested) atoms. Cycle 7: After refmac, R = 0.1996 (Rfree = 0.000) for 3265 atoms. Found 52 (52 requested) and removed 33 (29 requested) atoms. Cycle 8: After refmac, R = 0.1933 (Rfree = 0.000) for 3276 atoms. Found 51 (51 requested) and removed 29 (29 requested) atoms. Cycle 9: After refmac, R = 0.1848 (Rfree = 0.000) for 3288 atoms. Found 50 (50 requested) and removed 31 (29 requested) atoms. Cycle 10: After refmac, R = 0.1801 (Rfree = 0.000) for 3299 atoms. Found 47 (48 requested) and removed 29 (29 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.53 2.12 NCS extension: 55 residues added (150 deleted due to clashes), 3373 seeds are put forward Round 1: 363 peptides, 7 chains. Longest chain 155 peptides. Score 0.899 Round 2: 368 peptides, 3 chains. Longest chain 186 peptides. Score 0.919 Round 3: 359 peptides, 11 chains. Longest chain 73 peptides. Score 0.877 Round 4: 354 peptides, 12 chains. Longest chain 84 peptides. Score 0.868 Round 5: 352 peptides, 15 chains. Longest chain 50 peptides. Score 0.851 Taking the results from Round 2 Chains 3, Residues 365, Estimated correctness of the model 98.5 % 2 chains (356 residues) have been docked in sequence Building loops using Loopy2018 3 chains (365 residues) following loop building 2 chains (356 residues) in sequence following loop building ------------------------------------------------------ 19066 reflections ( 98.80 % complete ) and 3384 restraints for refining 3254 atoms. 410 conditional restraints added. Observations/parameters ratio is 1.46 ------------------------------------------------------ Cycle 11: After refmac, R = 0.1953 (Rfree = 0.000) for 3254 atoms. Found 47 (47 requested) and removed 32 (29 requested) atoms. Cycle 12: After refmac, R = 0.1844 (Rfree = 0.000) for 3266 atoms. Found 46 (46 requested) and removed 30 (29 requested) atoms. Cycle 13: After refmac, R = 0.1788 (Rfree = 0.000) for 3275 atoms. Found 45 (45 requested) and removed 30 (29 requested) atoms. Cycle 14: After refmac, R = 0.1797 (Rfree = 0.000) for 3286 atoms. Found 44 (44 requested) and removed 30 (29 requested) atoms. Cycle 15: After refmac, R = 0.1734 (Rfree = 0.000) for 3294 atoms. Found 42 (42 requested) and removed 30 (29 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.51 2.10 NCS extension: 7 residues added (7 deleted due to clashes), 3313 seeds are put forward Round 1: 359 peptides, 8 chains. Longest chain 155 peptides. Score 0.891 Round 2: 364 peptides, 5 chains. Longest chain 184 peptides. Score 0.908 Round 3: 359 peptides, 9 chains. Longest chain 104 peptides. Score 0.887 Round 4: 350 peptides, 13 chains. Longest chain 96 peptides. Score 0.859 Round 5: 350 peptides, 12 chains. Longest chain 58 peptides. Score 0.864 Taking the results from Round 2 Chains 5, Residues 359, Estimated correctness of the model 98.2 % 5 chains (359 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 16 A and 19 A Built loop between residues 69 A and 72 A Built loop between residues 142 A and 146 A 2 chains (366 residues) following loop building 2 chains (366 residues) in sequence following loop building ------------------------------------------------------ 19066 reflections ( 98.80 % complete ) and 3331 restraints for refining 3271 atoms. 312 conditional restraints added. Observations/parameters ratio is 1.46 ------------------------------------------------------ Cycle 16: After refmac, R = 0.1870 (Rfree = 0.000) for 3271 atoms. Found 41 (41 requested) and removed 31 (29 requested) atoms. Cycle 17: After refmac, R = 0.1725 (Rfree = 0.000) for 3277 atoms. Found 40 (40 requested) and removed 31 (29 requested) atoms. Cycle 18: After refmac, R = 0.1679 (Rfree = 0.000) for 3284 atoms. Found 39 (39 requested) and removed 31 (29 requested) atoms. Cycle 19: After refmac, R = 0.1682 (Rfree = 0.000) for 3291 atoms. Found 38 (38 requested) and removed 29 (29 requested) atoms. Cycle 20: After refmac, R = 0.1650 (Rfree = 0.000) for 3298 atoms. Found 37 (37 requested) and removed 31 (29 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.51 2.10 NCS extension: 0 residues added, 3307 seeds are put forward Round 1: 360 peptides, 7 chains. Longest chain 99 peptides. Score 0.896 Round 2: 363 peptides, 5 chains. Longest chain 184 peptides. Score 0.907 Round 3: 359 peptides, 12 chains. Longest chain 90 peptides. Score 0.872 Round 4: 357 peptides, 9 chains. Longest chain 83 peptides. Score 0.885 Round 5: 355 peptides, 11 chains. Longest chain 90 peptides. Score 0.874 Taking the results from Round 2 Chains 6, Residues 358, Estimated correctness of the model 98.1 % 5 chains (357 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 16 A and 20 A Built loop between residues 35 A and 39 A Built loop between residues 142 A and 146 A 3 chains (367 residues) following loop building 2 chains (366 residues) in sequence following loop building ------------------------------------------------------ 19066 reflections ( 98.80 % complete ) and 3268 restraints for refining 3262 atoms. 246 conditional restraints added. Observations/parameters ratio is 1.46 ------------------------------------------------------ Cycle 21: After refmac, R = 0.1891 (Rfree = 0.000) for 3262 atoms. Found 35 (35 requested) and removed 32 (29 requested) atoms. Cycle 22: After refmac, R = 0.1740 (Rfree = 0.000) for 3259 atoms. Found 34 (34 requested) and removed 30 (29 requested) atoms. Cycle 23: After refmac, R = 0.1730 (Rfree = 0.000) for 3262 atoms. Found 33 (33 requested) and removed 31 (29 requested) atoms. Cycle 24: After refmac, R = 0.1694 (Rfree = 0.000) for 3259 atoms. Found 32 (32 requested) and removed 29 (29 requested) atoms. Cycle 25: After refmac, R = 0.1716 (Rfree = 0.000) for 3256 atoms. Found 31 (31 requested) and removed 30 (29 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.51 2.10 NCS extension: 0 residues added, 3258 seeds are put forward Round 1: 364 peptides, 4 chains. Longest chain 155 peptides. Score 0.912 Round 2: 368 peptides, 5 chains. Longest chain 166 peptides. Score 0.910 Round 3: 356 peptides, 11 chains. Longest chain 113 peptides. Score 0.875 Round 4: 356 peptides, 13 chains. Longest chain 81 peptides. Score 0.865 Round 5: 357 peptides, 12 chains. Longest chain 83 peptides. Score 0.870 Taking the results from Round 1 Chains 7, Residues 360, Estimated correctness of the model 98.3 % 5 chains (353 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 82 A and 85 A Built loop between residues 148 A and 155 A Built loop between residues 155 B and 159 B 3 chains (366 residues) following loop building 2 chains (364 residues) in sequence following loop building ------------------------------------------------------ 19066 reflections ( 98.80 % complete ) and 3264 restraints for refining 3221 atoms. 255 conditional restraints added. Observations/parameters ratio is 1.48 ------------------------------------------------------ Cycle 26: After refmac, R = 0.1805 (Rfree = 0.000) for 3221 atoms. Found 29 (29 requested) and removed 32 (29 requested) atoms. Cycle 27: After refmac, R = 0.1736 (Rfree = 0.000) for 3215 atoms. Found 29 (29 requested) and removed 29 (29 requested) atoms. Cycle 28: After refmac, R = 0.1698 (Rfree = 0.000) for 3214 atoms. Found 29 (29 requested) and removed 29 (29 requested) atoms. Cycle 29: After refmac, R = 0.1695 (Rfree = 0.000) for 3212 atoms. Found 29 (29 requested) and removed 28 (29 requested) atoms. Cycle 30: After refmac, R = 0.1705 (Rfree = 0.000) for 3211 atoms. Found 29 (29 requested) and removed 30 (29 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.51 2.10 NCS extension: 0 residues added, 3211 seeds are put forward Round 1: 362 peptides, 7 chains. Longest chain 155 peptides. Score 0.898 Round 2: 366 peptides, 5 chains. Longest chain 184 peptides. Score 0.909 Round 3: 365 peptides, 8 chains. Longest chain 155 peptides. Score 0.896 Round 4: 358 peptides, 13 chains. Longest chain 54 peptides. Score 0.866 Round 5: 358 peptides, 14 chains. Longest chain 60 peptides. Score 0.861 Taking the results from Round 2 Chains 6, Residues 361, Estimated correctness of the model 98.2 % 5 chains (360 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 15 A and 18 A Built loop between residues 83 A and 86 A Built loop between residues 134 A and 137 A 3 chains (367 residues) following loop building 3 chains (367 residues) in sequence following loop building ------------------------------------------------------ 19066 reflections ( 98.80 % complete ) and 3232 restraints for refining 3230 atoms. 211 conditional restraints added. Observations/parameters ratio is 1.48 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1820 (Rfree = 0.000) for 3230 atoms. Found 29 (29 requested) and removed 32 (29 requested) atoms. Cycle 32: After refmac, R = 0.1723 (Rfree = 0.000) for 3226 atoms. Found 29 (29 requested) and removed 31 (29 requested) atoms. Cycle 33: After refmac, R = 0.1697 (Rfree = 0.000) for 3222 atoms. Found 29 (29 requested) and removed 30 (29 requested) atoms. Cycle 34: After refmac, R = 0.1688 (Rfree = 0.000) for 3220 atoms. Found 29 (29 requested) and removed 29 (29 requested) atoms. Cycle 35: After refmac, R = 0.1693 (Rfree = 0.000) for 3218 atoms. Found 29 (29 requested) and removed 29 (29 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.50 2.09 NCS extension: 0 residues added, 3220 seeds are put forward Round 1: 361 peptides, 8 chains. Longest chain 155 peptides. Score 0.893 Round 2: 365 peptides, 6 chains. Longest chain 135 peptides. Score 0.904 Round 3: 360 peptides, 9 chains. Longest chain 154 peptides. Score 0.887 Round 4: 360 peptides, 11 chains. Longest chain 72 peptides. Score 0.878 Round 5: 358 peptides, 9 chains. Longest chain 122 peptides. Score 0.886 Taking the results from Round 2 Chains 9, Residues 359, Estimated correctness of the model 98.0 % 5 chains (343 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 15 A and 18 A Built loop between residues 49 B and 52 B 7 chains (363 residues) following loop building 3 chains (347 residues) in sequence following loop building ------------------------------------------------------ 19066 reflections ( 98.80 % complete ) and 3347 restraints for refining 3202 atoms. 426 conditional restraints added. Observations/parameters ratio is 1.49 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1861 (Rfree = 0.000) for 3202 atoms. Found 29 (29 requested) and removed 29 (29 requested) atoms. Cycle 37: After refmac, R = 0.1753 (Rfree = 0.000) for 3198 atoms. Found 29 (29 requested) and removed 29 (29 requested) atoms. Cycle 38: After refmac, R = 0.1751 (Rfree = 0.000) for 3196 atoms. Found 28 (28 requested) and removed 21 (28 requested) atoms. Cycle 39: After refmac, R = 0.1719 (Rfree = 0.000) for 3200 atoms. Found 29 (29 requested) and removed 19 (29 requested) atoms. Cycle 40: After refmac, R = 0.1726 (Rfree = 0.000) for 3207 atoms. Found 29 (29 requested) and removed 21 (29 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.51 2.10 NCS extension: 103 residues added (100 deleted due to clashes), 3320 seeds are put forward Round 1: 357 peptides, 8 chains. Longest chain 105 peptides. Score 0.890 Round 2: 365 peptides, 8 chains. Longest chain 113 peptides. Score 0.896 Round 3: 359 peptides, 8 chains. Longest chain 116 peptides. Score 0.891 Round 4: 356 peptides, 12 chains. Longest chain 55 peptides. Score 0.870 Round 5: 354 peptides, 9 chains. Longest chain 122 peptides. Score 0.883 Taking the results from Round 2 Chains 11, Residues 357, Estimated correctness of the model 97.7 % 7 chains (341 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 15 A and 18 A Built loop between residues 30 A and 33 A Built loop between residues 76 A and 84 A Built loop between residues 70 B and 73 B 5 chains (363 residues) following loop building 3 chains (354 residues) in sequence following loop building ------------------------------------------------------ 19066 reflections ( 98.80 % complete ) and 3342 restraints for refining 3236 atoms. 393 conditional restraints added. Observations/parameters ratio is 1.47 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1873 (Rfree = 0.000) for 3236 atoms. Found 29 (29 requested) and removed 31 (29 requested) atoms. Cycle 42: After refmac, R = 0.1751 (Rfree = 0.000) for 3232 atoms. Found 29 (29 requested) and removed 29 (29 requested) atoms. Cycle 43: After refmac, R = 0.1740 (Rfree = 0.000) for 3231 atoms. Found 29 (29 requested) and removed 29 (29 requested) atoms. Cycle 44: After refmac, R = 0.1690 (Rfree = 0.000) for 3225 atoms. Found 29 (29 requested) and removed 30 (29 requested) atoms. Cycle 45: After refmac, R = 0.1673 (Rfree = 0.000) for 3223 atoms. Found 29 (29 requested) and removed 29 (29 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.51 2.10 NCS extension: 106 residues added (89 deleted due to clashes), 3332 seeds are put forward Round 1: 364 peptides, 8 chains. Longest chain 154 peptides. Score 0.895 Round 2: 365 peptides, 5 chains. Longest chain 166 peptides. Score 0.909 Round 3: 362 peptides, 11 chains. Longest chain 117 peptides. Score 0.879 Round 4: 359 peptides, 11 chains. Longest chain 63 peptides. Score 0.877 Round 5: 360 peptides, 10 chains. Longest chain 103 peptides. Score 0.883 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 6, Residues 360, Estimated correctness of the model 98.2 % 5 chains (359 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 15 A and 18 A Built loop between residues 150 A and 153 A Built loop between residues 166 B and 170 B 3 chains (367 residues) following loop building 3 chains (367 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 19066 reflections ( 98.80 % complete ) and 3021 restraints for refining 2966 atoms. Observations/parameters ratio is 1.61 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2425 (Rfree = 0.000) for 2966 atoms. Found 26 (26 requested) and removed 0 (26 requested) atoms. Cycle 47: After refmac, R = 0.2208 (Rfree = 0.000) for 2966 atoms. Found 14 (27 requested) and removed 4 (27 requested) atoms. Cycle 48: After refmac, R = 0.2136 (Rfree = 0.000) for 2966 atoms. Found 6 (27 requested) and removed 4 (27 requested) atoms. Cycle 49: After refmac, R = 0.2114 (Rfree = 0.000) for 2966 atoms. Found 3 (27 requested) and removed 6 (27 requested) atoms. Writing output files ... Normal termination of warpNtrace Sun 23 Dec 23:27:09 GMT 2018 Job finished. TimeTaking 64.08 Used memory is bytes: 1968400