null Mon 24 Dec 07:37:25 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 1vqs-1.8-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/1vqs-1.8-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/1vqs-1.8-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vqs-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/1vqs-1.8-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vqs-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 07:37:29 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/1vqs-1.8-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vqs-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 723 and 0 Target number of residues in the AU: 723 Target solvent content: 0.4250 Checking the provided sequence file Detected sequence length: 116 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 5 Adjusted target number of residues: 580 Adjusted target solvent content: 0.54 Input MTZ file: 1vqs-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: 97 Cell parameters: 94.778 94.778 303.043 90.000 90.000 90.000 Input sequence file: 1vqs-1.8-parrot-noncs.fasta_lf Building free atoms model in initial map for 4640 target number of atoms Had to go as low as 0.45 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: 29.971 1.800 Wilson plot Bfac: 11.04 64374 reflections ( 99.94 % complete ) and 0 restraints for refining 5143 atoms. Observations/parameters ratio is 3.13 ------------------------------------------------------ Starting model: R = 0.3380 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2889 (Rfree = 0.000) for 5143 atoms. Found 237 (237 requested) and removed 119 (118 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.61 1.53 NCS extension: 0 residues added, 5261 seeds are put forward Round 1: 456 peptides, 36 chains. Longest chain 34 peptides. Score 0.784 Round 2: 488 peptides, 21 chains. Longest chain 61 peptides. Score 0.875 Round 3: 512 peptides, 10 chains. Longest chain 104 peptides. Score 0.923 Round 4: 517 peptides, 10 chains. Longest chain 104 peptides. Score 0.925 Round 5: 514 peptides, 11 chains. Longest chain 104 peptides. Score 0.921 Taking the results from Round 4 Chains 12, Residues 507, Estimated correctness of the model 99.6 % 8 chains (494 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 46 A and 49 A Built loop between residues 84 A and 93 A 8 chains (512 residues) following loop building 6 chains (504 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5276 restraints for refining 5204 atoms. 965 conditional restraints added. Observations/parameters ratio is 3.09 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2774 (Rfree = 0.000) for 5204 atoms. Found 240 (240 requested) and removed 83 (120 requested) atoms. Cycle 2: After refmac, R = 0.2302 (Rfree = 0.000) for 5344 atoms. Found 247 (247 requested) and removed 56 (123 requested) atoms. Cycle 3: After refmac, R = 0.2107 (Rfree = 0.000) for 5506 atoms. Found 184 (255 requested) and removed 37 (127 requested) atoms. Cycle 4: After refmac, R = 0.1989 (Rfree = 0.000) for 5626 atoms. Found 177 (260 requested) and removed 46 (130 requested) atoms. Cycle 5: After refmac, R = 0.1920 (Rfree = 0.000) for 5736 atoms. Found 176 (265 requested) and removed 55 (132 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.58 1.50 NCS extension: 0 residues added (35 deleted due to clashes), 5857 seeds are put forward Round 1: 516 peptides, 12 chains. Longest chain 103 peptides. Score 0.919 Round 2: 520 peptides, 8 chains. Longest chain 104 peptides. Score 0.931 Round 3: 521 peptides, 7 chains. Longest chain 104 peptides. Score 0.934 Round 4: 517 peptides, 11 chains. Longest chain 103 peptides. Score 0.922 Round 5: 515 peptides, 13 chains. Longest chain 68 peptides. Score 0.915 Taking the results from Round 3 Chains 7, Residues 514, Estimated correctness of the model 99.7 % 7 chains (514 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 91 B and 94 B Built loop between residues 45 E and 48 E 5 chains (518 residues) following loop building 5 chains (518 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5316 restraints for refining 5455 atoms. 919 conditional restraints added. Observations/parameters ratio is 2.95 ------------------------------------------------------ Cycle 6: After refmac, R = 0.1955 (Rfree = 0.000) for 5455 atoms. Found 252 (252 requested) and removed 39 (126 requested) atoms. Cycle 7: After refmac, R = 0.1890 (Rfree = 0.000) for 5655 atoms. Found 178 (261 requested) and removed 66 (130 requested) atoms. Cycle 8: After refmac, R = 0.1891 (Rfree = 0.000) for 5753 atoms. Found 155 (266 requested) and removed 59 (133 requested) atoms. Cycle 9: After refmac, R = 0.1823 (Rfree = 0.000) for 5837 atoms. Found 128 (269 requested) and removed 60 (134 requested) atoms. Cycle 10: After refmac, R = 0.1784 (Rfree = 0.000) for 5887 atoms. Found 124 (272 requested) and removed 71 (136 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.59 1.51 NCS extension: 2 residues added (4 deleted due to clashes), 5942 seeds are put forward Round 1: 514 peptides, 14 chains. Longest chain 69 peptides. Score 0.912 Round 2: 521 peptides, 7 chains. Longest chain 104 peptides. Score 0.934 Round 3: 519 peptides, 9 chains. Longest chain 104 peptides. Score 0.928 Round 4: 517 peptides, 10 chains. Longest chain 103 peptides. Score 0.925 Round 5: 517 peptides, 10 chains. Longest chain 108 peptides. Score 0.925 Taking the results from Round 2 Chains 7, Residues 514, Estimated correctness of the model 99.7 % 7 chains (514 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 35 A and 38 A Built loop between residues 36 C and 39 C 5 chains (518 residues) following loop building 5 chains (518 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5383 restraints for refining 5546 atoms. 983 conditional restraints added. Observations/parameters ratio is 2.90 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2120 (Rfree = 0.000) for 5546 atoms. Found 223 (251 requested) and removed 29 (128 requested) atoms. Cycle 12: After refmac, R = 0.1903 (Rfree = 0.000) for 5730 atoms. Found 155 (260 requested) and removed 62 (132 requested) atoms. Cycle 13: After refmac, R = 0.1813 (Rfree = 0.000) for 5804 atoms. Found 167 (263 requested) and removed 47 (134 requested) atoms. Cycle 14: After refmac, R = 0.1796 (Rfree = 0.000) for 5906 atoms. Found 127 (268 requested) and removed 87 (136 requested) atoms. Cycle 15: After refmac, R = 0.1754 (Rfree = 0.000) for 5931 atoms. Found 139 (263 requested) and removed 68 (137 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.59 1.51 NCS extension: 1 residues added (4 deleted due to clashes), 6003 seeds are put forward Round 1: 515 peptides, 13 chains. Longest chain 68 peptides. Score 0.915 Round 2: 519 peptides, 9 chains. Longest chain 103 peptides. Score 0.928 Round 3: 519 peptides, 9 chains. Longest chain 104 peptides. Score 0.928 Round 4: 521 peptides, 8 chains. Longest chain 103 peptides. Score 0.932 Round 5: 516 peptides, 11 chains. Longest chain 104 peptides. Score 0.922 Taking the results from Round 4 Chains 8, Residues 513, Estimated correctness of the model 99.6 % 8 chains (513 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 56 A and 59 A Built loop between residues 91 B and 94 B Built loop between residues 36 E and 39 E 5 chains (519 residues) following loop building 5 chains (519 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5379 restraints for refining 5577 atoms. 971 conditional restraints added. Observations/parameters ratio is 2.89 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2099 (Rfree = 0.000) for 5577 atoms. Found 237 (247 requested) and removed 29 (128 requested) atoms. Cycle 17: After refmac, R = 0.1898 (Rfree = 0.000) for 5774 atoms. Found 138 (256 requested) and removed 67 (133 requested) atoms. Cycle 18: After refmac, R = 0.1806 (Rfree = 0.000) for 5825 atoms. Found 157 (258 requested) and removed 62 (134 requested) atoms. Cycle 19: After refmac, R = 0.1792 (Rfree = 0.000) for 5902 atoms. Found 158 (262 requested) and removed 74 (136 requested) atoms. Cycle 20: After refmac, R = 0.1773 (Rfree = 0.000) for 5968 atoms. Found 169 (265 requested) and removed 84 (138 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.59 1.51 NCS extension: 1 residues added (4 deleted due to clashes), 6054 seeds are put forward Round 1: 514 peptides, 12 chains. Longest chain 68 peptides. Score 0.918 Round 2: 519 peptides, 7 chains. Longest chain 104 peptides. Score 0.934 Round 3: 519 peptides, 8 chains. Longest chain 104 peptides. Score 0.931 Round 4: 520 peptides, 11 chains. Longest chain 82 peptides. Score 0.923 Round 5: 516 peptides, 10 chains. Longest chain 109 peptides. Score 0.924 Taking the results from Round 2 Chains 7, Residues 512, Estimated correctness of the model 99.7 % 7 chains (512 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 45 A and 48 A Built loop between residues 36 C and 39 C 5 chains (516 residues) following loop building 5 chains (516 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5495 restraints for refining 5605 atoms. 1114 conditional restraints added. Observations/parameters ratio is 2.87 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2088 (Rfree = 0.000) for 5605 atoms. Found 249 (249 requested) and removed 27 (129 requested) atoms. Cycle 22: After refmac, R = 0.1907 (Rfree = 0.000) for 5818 atoms. Found 171 (258 requested) and removed 69 (134 requested) atoms. Cycle 23: After refmac, R = 0.1821 (Rfree = 0.000) for 5884 atoms. Found 145 (262 requested) and removed 61 (136 requested) atoms. Cycle 24: After refmac, R = 0.1774 (Rfree = 0.000) for 5949 atoms. Found 134 (264 requested) and removed 64 (137 requested) atoms. Cycle 25: After refmac, R = 0.1750 (Rfree = 0.000) for 6001 atoms. Found 143 (266 requested) and removed 75 (138 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.59 1.51 NCS extension: 1 residues added (3 deleted due to clashes), 6070 seeds are put forward Round 1: 514 peptides, 13 chains. Longest chain 103 peptides. Score 0.915 Round 2: 519 peptides, 9 chains. Longest chain 105 peptides. Score 0.928 Round 3: 525 peptides, 6 chains. Longest chain 106 peptides. Score 0.938 Round 4: 520 peptides, 10 chains. Longest chain 105 peptides. Score 0.926 Round 5: 521 peptides, 11 chains. Longest chain 104 peptides. Score 0.924 Taking the results from Round 3 Chains 6, Residues 519, Estimated correctness of the model 99.7 % 6 chains (519 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 56 A and 59 A 5 chains (521 residues) following loop building 5 chains (521 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5455 restraints for refining 5649 atoms. 1022 conditional restraints added. Observations/parameters ratio is 2.85 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2113 (Rfree = 0.000) for 5649 atoms. Found 245 (245 requested) and removed 42 (130 requested) atoms. Cycle 27: After refmac, R = 0.1915 (Rfree = 0.000) for 5842 atoms. Found 160 (254 requested) and removed 56 (135 requested) atoms. Cycle 28: After refmac, R = 0.1838 (Rfree = 0.000) for 5916 atoms. Found 144 (258 requested) and removed 62 (137 requested) atoms. Cycle 29: After refmac, R = 0.1802 (Rfree = 0.000) for 5977 atoms. Found 138 (259 requested) and removed 61 (138 requested) atoms. Cycle 30: After refmac, R = 0.1777 (Rfree = 0.000) for 6033 atoms. Found 119 (262 requested) and removed 65 (139 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.59 1.51 NCS extension: 1 residues added (3 deleted due to clashes), 6088 seeds are put forward Round 1: 513 peptides, 15 chains. Longest chain 69 peptides. Score 0.908 Round 2: 527 peptides, 7 chains. Longest chain 107 peptides. Score 0.937 Round 3: 519 peptides, 8 chains. Longest chain 109 peptides. Score 0.931 Round 4: 525 peptides, 10 chains. Longest chain 109 peptides. Score 0.928 Round 5: 519 peptides, 9 chains. Longest chain 104 peptides. Score 0.928 Taking the results from Round 2 Chains 8, Residues 520, Estimated correctness of the model 99.7 % 7 chains (519 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 39 A Built loop between residues 36 C and 39 C 6 chains (524 residues) following loop building 6 chains (524 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5492 restraints for refining 5665 atoms. 1037 conditional restraints added. Observations/parameters ratio is 2.84 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2140 (Rfree = 0.000) for 5665 atoms. Found 237 (241 requested) and removed 48 (131 requested) atoms. Cycle 32: After refmac, R = 0.1923 (Rfree = 0.000) for 5839 atoms. Found 157 (248 requested) and removed 62 (135 requested) atoms. Cycle 33: After refmac, R = 0.1833 (Rfree = 0.000) for 5901 atoms. Found 165 (252 requested) and removed 48 (137 requested) atoms. Cycle 34: After refmac, R = 0.1810 (Rfree = 0.000) for 6007 atoms. Found 114 (255 requested) and removed 75 (138 requested) atoms. Cycle 35: After refmac, R = 0.1767 (Rfree = 0.000) for 6028 atoms. Found 136 (251 requested) and removed 62 (139 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.59 1.51 NCS extension: 0 residues added, 6102 seeds are put forward Round 1: 518 peptides, 12 chains. Longest chain 69 peptides. Score 0.919 Round 2: 517 peptides, 10 chains. Longest chain 103 peptides. Score 0.925 Round 3: 525 peptides, 8 chains. Longest chain 107 peptides. Score 0.933 Round 4: 521 peptides, 9 chains. Longest chain 110 peptides. Score 0.929 Round 5: 520 peptides, 13 chains. Longest chain 107 peptides. Score 0.917 Taking the results from Round 3 Chains 8, Residues 517, Estimated correctness of the model 99.6 % 8 chains (517 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 46 A and 49 A Built loop between residues 56 A and 59 A Built loop between residues 45 C and 48 C 5 chains (523 residues) following loop building 5 chains (523 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5502 restraints for refining 5679 atoms. 1047 conditional restraints added. Observations/parameters ratio is 2.83 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2134 (Rfree = 0.000) for 5679 atoms. Found 236 (236 requested) and removed 43 (131 requested) atoms. Cycle 37: After refmac, R = 0.1934 (Rfree = 0.000) for 5861 atoms. Found 161 (244 requested) and removed 61 (135 requested) atoms. Cycle 38: After refmac, R = 0.1858 (Rfree = 0.000) for 5932 atoms. Found 145 (247 requested) and removed 57 (137 requested) atoms. Cycle 39: After refmac, R = 0.1804 (Rfree = 0.000) for 5999 atoms. Found 134 (249 requested) and removed 63 (138 requested) atoms. Cycle 40: After refmac, R = 0.1775 (Rfree = 0.000) for 6045 atoms. Found 135 (252 requested) and removed 78 (140 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.59 1.51 NCS extension: 1 residues added (2 deleted due to clashes), 6103 seeds are put forward Round 1: 513 peptides, 15 chains. Longest chain 69 peptides. Score 0.908 Round 2: 525 peptides, 8 chains. Longest chain 107 peptides. Score 0.933 Round 3: 516 peptides, 10 chains. Longest chain 103 peptides. Score 0.924 Round 4: 519 peptides, 9 chains. Longest chain 103 peptides. Score 0.928 Round 5: 517 peptides, 13 chains. Longest chain 81 peptides. Score 0.916 Taking the results from Round 2 Chains 9, Residues 517, Estimated correctness of the model 99.6 % 8 chains (516 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 39 A Built loop between residues 54 C and 57 C Built loop between residues 36 D and 39 D 6 chains (523 residues) following loop building 6 chains (523 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5462 restraints for refining 5684 atoms. 1012 conditional restraints added. Observations/parameters ratio is 2.83 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2092 (Rfree = 0.000) for 5684 atoms. Found 231 (231 requested) and removed 40 (131 requested) atoms. Cycle 42: After refmac, R = 0.1928 (Rfree = 0.000) for 5861 atoms. Found 139 (238 requested) and removed 57 (135 requested) atoms. Cycle 43: After refmac, R = 0.1836 (Rfree = 0.000) for 5918 atoms. Found 152 (241 requested) and removed 42 (137 requested) atoms. Cycle 44: After refmac, R = 0.1860 (Rfree = 0.000) for 6005 atoms. Found 131 (245 requested) and removed 72 (139 requested) atoms. Cycle 45: After refmac, R = 0.1795 (Rfree = 0.000) for 6056 atoms. Found 120 (240 requested) and removed 73 (139 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.59 1.51 NCS extension: 2 residues added (1 deleted due to clashes), 6105 seeds are put forward Round 1: 518 peptides, 10 chains. Longest chain 69 peptides. Score 0.925 Round 2: 519 peptides, 10 chains. Longest chain 103 peptides. Score 0.925 Round 3: 525 peptides, 7 chains. Longest chain 107 peptides. Score 0.936 Round 4: 518 peptides, 9 chains. Longest chain 103 peptides. Score 0.928 Round 5: 524 peptides, 10 chains. Longest chain 107 peptides. Score 0.927 Taking the results from Round 3 Last building cycle: Chain fragments will be rearranged Chains 7, Residues 518, Estimated correctness of the model 99.7 % 7 chains (518 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 46 A and 49 A Built loop between residues 56 A and 59 A 5 chains (522 residues) following loop building 5 chains (522 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 64374 reflections ( 99.94 % complete ) and 4447 restraints for refining 4330 atoms. Observations/parameters ratio is 3.72 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2746 (Rfree = 0.000) for 4330 atoms. Found 168 (168 requested) and removed 0 (168 requested) atoms. Cycle 47: After refmac, R = 0.2412 (Rfree = 0.000) for 4330 atoms. Found 175 (175 requested) and removed 1 (104 requested) atoms. Cycle 48: After refmac, R = 0.2248 (Rfree = 0.000) for 4330 atoms. Found 118 (181 requested) and removed 0 (107 requested) atoms. Cycle 49: After refmac, R = 0.2111 (Rfree = 0.000) for 4330 atoms. Found 45 (186 requested) and removed 3 (110 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 09:11:57 GMT 2018 Job finished. TimeTaking 94.55 Used memory is bytes: 7428360