null Mon 24 Dec 00:29:29 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2iiu-2.3-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2iiu-2.3-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2iiu-2.3-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2iiu-2.3-parrot-mrncs Accepted label: fp=FP Accepted label: sigfp=SIGFP Accepted label: phibest=hltofom.Phi_fom.phi Accepted label: fom=hltofom.Phi_fom.fom mtz labels taken: FP SIGFP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Parameter file /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2iiu-2.3-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2iiu-2.3-parrot-mrncs ############### You are running ARP/wARP 8.0 ############### ============================================================ Please cite at least one of the publications below for the ARP/wARP application you are using: Lamzin VS, Wilson KS. (1993) Automated refinement of protein models. Acta Crystallogr D Biol Crystallogr. 49, 129-147 Morris RJ, Perrakis A. Lamzin VS. (2003) ARP/wARP and automatic interpretation of protein electron density maps. In Methods Enzymol. (Carter, C.W. & Sweet, R.M. eds.) 374, 229-244 Langer GG, Hazledine S, Wiegels T, Carolan C, Lamzin VS. (2013) Visual automated macromolecular model building. Acta Crystallogr D Biol Crystallogr. 69, 635-641 Use of Refmac is an essential part of model building with ARP/wARP. Please acknowledge the use of Refmac by citing the following publication: Murshudov GN, Skubak P, Lebedev AA, Pannu NS, Steiner RA, Nicholls RA, Winn MD, Long F, Vagin AA. (2011) REFMAC5 for the refinement of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr. 67, 355-367 ============================================================ Mon 24 Dec 00:29:33 GMT 2018 You are running ARP/wARP version 8.0 Entering warp_tracing.sh from COMMAND_LINE_SUBMISSION The working directory: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2iiu-2.3-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2iiu-2.3-parrot-mrncs/arp_warp_classic.par ARP/wARP will run in subdirectory: temp_tracing Checking the estimated solvent content Computed solvent content is outside allowed range. Target number of residues/nucleotides is changed to 653 and 0 Target number of residues in the AU: 653 Target solvent content: 0.5369 Checking the provided sequence file Detected sequence length: 227 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 3 Adjusted target number of residues: 681 Adjusted target solvent content: 0.52 Input MTZ file: 2iiu-2.3-parrot-mrncs.mtz.cad Column labels for model refinement: FP SIGFP Column labels to obtain initial map: FP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Space group number: 155 Cell parameters: 99.900 99.900 397.311 90.000 90.000 120.000 Input sequence file: 2iiu-2.3-parrot-mrncs.fasta_lf Building free atoms model in initial map for 5448 target number of atoms Had to go as low as 0.60 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: 132.437 2.300 Wilson plot Bfac: 31.91 34461 reflections ( 99.68 % complete ) and 0 restraints for refining 6034 atoms. Observations/parameters ratio is 1.43 ------------------------------------------------------ Starting model: R = 0.3214 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2632 (Rfree = 0.000) for 6034 atoms. Found 100 (138 requested) and removed 153 (69 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.34 2.28 NCS extension: 0 residues added, 5981 seeds are put forward Round 1: 405 peptides, 56 chains. Longest chain 16 peptides. Score 0.554 Round 2: 486 peptides, 42 chains. Longest chain 47 peptides. Score 0.752 Round 3: 519 peptides, 32 chains. Longest chain 55 peptides. Score 0.826 Round 4: 544 peptides, 33 chains. Longest chain 58 peptides. Score 0.840 Round 5: 549 peptides, 24 chains. Longest chain 66 peptides. Score 0.874 Taking the results from Round 5 Chains 30, Residues 525, Estimated correctness of the model 97.5 % 13 chains (426 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 44 C and 48 C Built loop between residues 123 C and 129 C Built loop between residues 211 C and 214 C 25 chains (531 residues) following loop building 10 chains (436 residues) in sequence following loop building ------------------------------------------------------ 34461 reflections ( 99.68 % complete ) and 6180 restraints for refining 5186 atoms. 2283 conditional restraints added. Observations/parameters ratio is 1.66 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2662 (Rfree = 0.000) for 5186 atoms. Found 119 (119 requested) and removed 79 (59 requested) atoms. Cycle 2: After refmac, R = 0.2386 (Rfree = 0.000) for 5176 atoms. Found 98 (118 requested) and removed 64 (60 requested) atoms. Cycle 3: After refmac, R = 0.2227 (Rfree = 0.000) for 5182 atoms. Found 69 (114 requested) and removed 59 (59 requested) atoms. Cycle 4: After refmac, R = 0.2160 (Rfree = 0.000) for 5172 atoms. Found 64 (112 requested) and removed 60 (59 requested) atoms. Cycle 5: After refmac, R = 0.2110 (Rfree = 0.000) for 5167 atoms. Found 59 (109 requested) and removed 61 (59 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.32 2.26 NCS extension: 8 residues added (21 deleted due to clashes), 5189 seeds are put forward Round 1: 558 peptides, 20 chains. Longest chain 72 peptides. Score 0.892 Round 2: 562 peptides, 18 chains. Longest chain 72 peptides. Score 0.899 Round 3: 566 peptides, 22 chains. Longest chain 72 peptides. Score 0.890 Round 4: 555 peptides, 22 chains. Longest chain 54 peptides. Score 0.884 Round 5: 561 peptides, 22 chains. Longest chain 58 peptides. Score 0.887 Taking the results from Round 2 Chains 19, Residues 544, Estimated correctness of the model 98.3 % 12 chains (497 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 72 C and 81 C Built loop between residues 107 C and 112 C Built loop between residues 99 B and 103 B Built loop between residues 146 B and 156 B 14 chains (566 residues) following loop building 8 chains (521 residues) in sequence following loop building ------------------------------------------------------ 34461 reflections ( 99.68 % complete ) and 5810 restraints for refining 5247 atoms. 1439 conditional restraints added. Observations/parameters ratio is 1.64 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2364 (Rfree = 0.000) for 5247 atoms. Found 108 (108 requested) and removed 66 (60 requested) atoms. Cycle 7: After refmac, R = 0.2153 (Rfree = 0.000) for 5276 atoms. Found 72 (106 requested) and removed 61 (60 requested) atoms. Cycle 8: After refmac, R = 0.2070 (Rfree = 0.000) for 5277 atoms. Found 44 (104 requested) and removed 60 (60 requested) atoms. Cycle 9: After refmac, R = 0.2035 (Rfree = 0.000) for 5255 atoms. Found 47 (101 requested) and removed 61 (60 requested) atoms. Cycle 10: After refmac, R = 0.2005 (Rfree = 0.000) for 5239 atoms. Found 52 (98 requested) and removed 60 (60 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.33 2.27 NCS extension: 83 residues added (15 deleted due to clashes), 5328 seeds are put forward Round 1: 564 peptides, 17 chains. Longest chain 72 peptides. Score 0.903 Round 2: 581 peptides, 14 chains. Longest chain 71 peptides. Score 0.918 Round 3: 580 peptides, 17 chains. Longest chain 73 peptides. Score 0.910 Round 4: 578 peptides, 21 chains. Longest chain 58 peptides. Score 0.898 Round 5: 569 peptides, 30 chains. Longest chain 51 peptides. Score 0.866 Taking the results from Round 2 Chains 14, Residues 567, Estimated correctness of the model 98.9 % 13 chains (554 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 72 A and 79 A Built loop between residues 214 A and 217 A Built loop between residues 72 C and 82 C Built loop between residues 114 C and 117 C Built loop between residues 112 B and 121 B Built loop between residues 186 B and 189 B 8 chains (596 residues) following loop building 7 chains (583 residues) in sequence following loop building ------------------------------------------------------ 34461 reflections ( 99.68 % complete ) and 5417 restraints for refining 5348 atoms. 655 conditional restraints added. Observations/parameters ratio is 1.61 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2255 (Rfree = 0.000) for 5348 atoms. Found 98 (98 requested) and removed 74 (61 requested) atoms. Cycle 12: After refmac, R = 0.2075 (Rfree = 0.000) for 5365 atoms. Found 90 (96 requested) and removed 61 (61 requested) atoms. Cycle 13: After refmac, R = 0.1991 (Rfree = 0.000) for 5393 atoms. Found 50 (94 requested) and removed 62 (62 requested) atoms. Cycle 14: After refmac, R = 0.1966 (Rfree = 0.000) for 5377 atoms. Found 55 (91 requested) and removed 61 (61 requested) atoms. Cycle 15: After refmac, R = 0.1945 (Rfree = 0.000) for 5369 atoms. Found 68 (89 requested) and removed 61 (61 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.34 2.28 NCS extension: 0 residues added, 5386 seeds are put forward Round 1: 585 peptides, 14 chains. Longest chain 74 peptides. Score 0.920 Round 2: 589 peptides, 17 chains. Longest chain 70 peptides. Score 0.913 Round 3: 578 peptides, 21 chains. Longest chain 59 peptides. Score 0.898 Round 4: 579 peptides, 24 chains. Longest chain 72 peptides. Score 0.890 Round 5: 582 peptides, 29 chains. Longest chain 67 peptides. Score 0.877 Taking the results from Round 1 Chains 18, Residues 571, Estimated correctness of the model 98.9 % 11 chains (529 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 72 A and 79 A Built loop between residues 185 C and 191 C Built loop between residues 111 B and 118 B 13 chains (585 residues) following loop building 8 chains (546 residues) in sequence following loop building ------------------------------------------------------ 34461 reflections ( 99.68 % complete ) and 5556 restraints for refining 5259 atoms. 1001 conditional restraints added. Observations/parameters ratio is 1.64 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2178 (Rfree = 0.000) for 5259 atoms. Found 84 (84 requested) and removed 65 (60 requested) atoms. Cycle 17: After refmac, R = 0.2044 (Rfree = 0.000) for 5273 atoms. Found 82 (82 requested) and removed 61 (60 requested) atoms. Cycle 18: After refmac, R = 0.1986 (Rfree = 0.000) for 5292 atoms. Found 74 (80 requested) and removed 61 (60 requested) atoms. Cycle 19: After refmac, R = 0.1954 (Rfree = 0.000) for 5298 atoms. Found 77 (77 requested) and removed 60 (60 requested) atoms. Cycle 20: After refmac, R = 0.1921 (Rfree = 0.000) for 5313 atoms. Found 66 (76 requested) and removed 62 (61 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.33 2.27 NCS extension: 11 residues added (24 deleted due to clashes), 5337 seeds are put forward Round 1: 574 peptides, 15 chains. Longest chain 73 peptides. Score 0.913 Round 2: 586 peptides, 14 chains. Longest chain 128 peptides. Score 0.920 Round 3: 588 peptides, 15 chains. Longest chain 128 peptides. Score 0.918 Round 4: 584 peptides, 21 chains. Longest chain 62 peptides. Score 0.901 Round 5: 584 peptides, 23 chains. Longest chain 71 peptides. Score 0.895 Taking the results from Round 2 Chains 18, Residues 572, Estimated correctness of the model 98.9 % 13 chains (545 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 98 A and 107 A Built loop between residues 72 C and 80 C Built loop between residues 186 C and 189 C Built loop between residues 113 B and 118 B Built loop between residues 194 B and 197 B 13 chains (590 residues) following loop building 8 chains (568 residues) in sequence following loop building ------------------------------------------------------ 34461 reflections ( 99.68 % complete ) and 5548 restraints for refining 5326 atoms. 877 conditional restraints added. Observations/parameters ratio is 1.62 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2255 (Rfree = 0.000) for 5326 atoms. Found 73 (73 requested) and removed 79 (61 requested) atoms. Cycle 22: After refmac, R = 0.2089 (Rfree = 0.000) for 5310 atoms. Found 71 (71 requested) and removed 62 (61 requested) atoms. Cycle 23: After refmac, R = 0.2010 (Rfree = 0.000) for 5313 atoms. Found 68 (68 requested) and removed 62 (61 requested) atoms. Cycle 24: After refmac, R = 0.1966 (Rfree = 0.000) for 5315 atoms. Found 66 (66 requested) and removed 62 (61 requested) atoms. Cycle 25: After refmac, R = 0.1954 (Rfree = 0.000) for 5319 atoms. Found 53 (63 requested) and removed 61 (61 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.33 2.27 NCS extension: 8 residues added (60 deleted due to clashes), 5327 seeds are put forward Round 1: 591 peptides, 16 chains. Longest chain 73 peptides. Score 0.917 Round 2: 588 peptides, 13 chains. Longest chain 94 peptides. Score 0.923 Round 3: 590 peptides, 16 chains. Longest chain 71 peptides. Score 0.916 Round 4: 584 peptides, 17 chains. Longest chain 94 peptides. Score 0.912 Round 5: 581 peptides, 22 chains. Longest chain 62 peptides. Score 0.897 Taking the results from Round 2 Chains 17, Residues 575, Estimated correctness of the model 99.0 % 10 chains (532 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 72 C and 82 C Built loop between residues 116 C and 120 C 15 chains (586 residues) following loop building 8 chains (544 residues) in sequence following loop building ------------------------------------------------------ 34461 reflections ( 99.68 % complete ) and 5601 restraints for refining 5269 atoms. 1072 conditional restraints added. Observations/parameters ratio is 1.64 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2248 (Rfree = 0.000) for 5269 atoms. Found 60 (60 requested) and removed 72 (60 requested) atoms. Cycle 27: After refmac, R = 0.2080 (Rfree = 0.000) for 5251 atoms. Found 60 (60 requested) and removed 61 (60 requested) atoms. Cycle 28: After refmac, R = 0.1994 (Rfree = 0.000) for 5248 atoms. Found 60 (60 requested) and removed 60 (60 requested) atoms. Cycle 29: After refmac, R = 0.1960 (Rfree = 0.000) for 5246 atoms. Found 60 (60 requested) and removed 60 (60 requested) atoms. Cycle 30: After refmac, R = 0.1950 (Rfree = 0.000) for 5240 atoms. Found 60 (60 requested) and removed 60 (60 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.33 2.27 NCS extension: 21 residues added (37 deleted due to clashes), 5272 seeds are put forward Round 1: 589 peptides, 16 chains. Longest chain 72 peptides. Score 0.916 Round 2: 588 peptides, 15 chains. Longest chain 73 peptides. Score 0.918 Round 3: 592 peptides, 15 chains. Longest chain 73 peptides. Score 0.920 Round 4: 584 peptides, 21 chains. Longest chain 71 peptides. Score 0.901 Round 5: 578 peptides, 21 chains. Longest chain 58 peptides. Score 0.898 Taking the results from Round 3 Chains 18, Residues 577, Estimated correctness of the model 98.9 % 12 chains (521 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 71 A and 79 A Built loop between residues 110 A and 113 A Built loop between residues 148 C and 155 C Built loop between residues 41 B and 47 B Built loop between residues 69 B and 80 B Built loop between residues 109 B and 112 B 9 chains (606 residues) following loop building 6 chains (553 residues) in sequence following loop building ------------------------------------------------------ 34461 reflections ( 99.68 % complete ) and 5558 restraints for refining 5308 atoms. 938 conditional restraints added. Observations/parameters ratio is 1.62 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2325 (Rfree = 0.000) for 5308 atoms. Found 61 (61 requested) and removed 67 (61 requested) atoms. Cycle 32: After refmac, R = 0.2107 (Rfree = 0.000) for 5300 atoms. Found 60 (60 requested) and removed 60 (60 requested) atoms. Cycle 33: After refmac, R = 0.2030 (Rfree = 0.000) for 5295 atoms. Found 60 (60 requested) and removed 60 (60 requested) atoms. Cycle 34: After refmac, R = 0.1973 (Rfree = 0.000) for 5294 atoms. Found 56 (60 requested) and removed 62 (60 requested) atoms. Cycle 35: After refmac, R = 0.1953 (Rfree = 0.000) for 5286 atoms. Found 52 (60 requested) and removed 60 (60 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.33 2.27 NCS extension: 103 residues added (264 deleted due to clashes), 5395 seeds are put forward Round 1: 585 peptides, 16 chains. Longest chain 73 peptides. Score 0.914 Round 2: 588 peptides, 15 chains. Longest chain 73 peptides. Score 0.918 Round 3: 585 peptides, 19 chains. Longest chain 71 peptides. Score 0.907 Round 4: 584 peptides, 20 chains. Longest chain 59 peptides. Score 0.903 Round 5: 581 peptides, 24 chains. Longest chain 60 peptides. Score 0.891 Taking the results from Round 2 Chains 18, Residues 573, Estimated correctness of the model 98.9 % 13 chains (551 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 72 A and 81 A Built loop between residues 114 A and 117 A Built loop between residues 110 C and 113 C Built loop between residues 146 C and 156 C Built loop between residues 194 C and 197 C Built loop between residues 72 B and 81 B Built loop between residues 110 B and 116 B 9 chains (605 residues) following loop building 6 chains (587 residues) in sequence following loop building ------------------------------------------------------ 34461 reflections ( 99.68 % complete ) and 5446 restraints for refining 5378 atoms. 640 conditional restraints added. Observations/parameters ratio is 1.60 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2240 (Rfree = 0.000) for 5378 atoms. Found 61 (61 requested) and removed 73 (61 requested) atoms. Cycle 37: After refmac, R = 0.2063 (Rfree = 0.000) for 5358 atoms. Found 61 (61 requested) and removed 61 (61 requested) atoms. Cycle 38: After refmac, R = 0.1994 (Rfree = 0.000) for 5353 atoms. Found 61 (61 requested) and removed 61 (61 requested) atoms. Cycle 39: After refmac, R = 0.1942 (Rfree = 0.000) for 5352 atoms. Found 61 (61 requested) and removed 66 (61 requested) atoms. Cycle 40: After refmac, R = 0.1917 (Rfree = 0.000) for 5342 atoms. Found 61 (61 requested) and removed 62 (61 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.34 2.28 NCS extension: 30 residues added (188 deleted due to clashes), 5385 seeds are put forward Round 1: 582 peptides, 13 chains. Longest chain 73 peptides. Score 0.921 Round 2: 586 peptides, 15 chains. Longest chain 72 peptides. Score 0.917 Round 3: 586 peptides, 16 chains. Longest chain 72 peptides. Score 0.915 Round 4: 575 peptides, 25 chains. Longest chain 58 peptides. Score 0.885 Round 5: 576 peptides, 23 chains. Longest chain 66 peptides. Score 0.892 Taking the results from Round 1 Chains 15, Residues 569, Estimated correctness of the model 98.9 % 13 chains (567 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 42 A and 47 A Built loop between residues 68 A and 79 A Built loop between residues 110 A and 113 A Built loop between residues 147 A and 155 A Built loop between residues 71 C and 81 C Built loop between residues 109 C and 112 C Built loop between residues 72 B and 83 B Built loop between residues 109 B and 112 B 5 chains (613 residues) following loop building 5 chains (613 residues) in sequence following loop building ------------------------------------------------------ 34461 reflections ( 99.68 % complete ) and 5333 restraints for refining 5422 atoms. 383 conditional restraints added. Observations/parameters ratio is 1.59 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2229 (Rfree = 0.000) for 5422 atoms. Found 62 (62 requested) and removed 71 (62 requested) atoms. Cycle 42: After refmac, R = 0.2067 (Rfree = 0.000) for 5404 atoms. Found 62 (62 requested) and removed 63 (62 requested) atoms. Cycle 43: After refmac, R = 0.1987 (Rfree = 0.000) for 5399 atoms. Found 62 (62 requested) and removed 62 (62 requested) atoms. Cycle 44: After refmac, R = 0.1939 (Rfree = 0.000) for 5396 atoms. Found 62 (62 requested) and removed 62 (62 requested) atoms. Cycle 45: After refmac, R = 0.1904 (Rfree = 0.000) for 5394 atoms. Found 61 (61 requested) and removed 62 (61 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.34 2.28 NCS extension: 30 residues added (127 deleted due to clashes), 5433 seeds are put forward Round 1: 586 peptides, 12 chains. Longest chain 73 peptides. Score 0.925 Round 2: 592 peptides, 11 chains. Longest chain 73 peptides. Score 0.929 Round 3: 591 peptides, 17 chains. Longest chain 73 peptides. Score 0.914 Round 4: 586 peptides, 16 chains. Longest chain 71 peptides. Score 0.915 Round 5: 576 peptides, 22 chains. Longest chain 60 peptides. Score 0.894 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 12, Residues 581, Estimated correctness of the model 99.1 % 9 chains (567 residues) have been docked in sequence Sequence coverage is 97 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 73 A and 78 A Built loop between residues 143 A and 155 A Built loop between residues 147 C and 156 C Built loop between residues 141 B and 155 B 7 chains (614 residues) following loop building 5 chains (603 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 34461 reflections ( 99.68 % complete ) and 4902 restraints for refining 4843 atoms. Observations/parameters ratio is 1.78 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2649 (Rfree = 0.000) for 4843 atoms. Found 26 (55 requested) and removed 0 (55 requested) atoms. Cycle 47: After refmac, R = 0.2474 (Rfree = 0.000) for 4843 atoms. Found 14 (55 requested) and removed 1 (55 requested) atoms. Cycle 48: After refmac, R = 0.2414 (Rfree = 0.000) for 4843 atoms. Found 13 (56 requested) and removed 2 (56 requested) atoms. Cycle 49: After refmac, R = 0.2382 (Rfree = 0.000) for 4843 atoms. Found 4 (56 requested) and removed 3 (56 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 02:00:22 GMT 2018 Job finished. TimeTaking 90.88 Used memory is bytes: 23850696