null Mon 24 Dec 07:40:41 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 1vr5-1.7-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/1vr5-1.7-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/1vr5-1.7-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vr5-1.7-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/1vr5-1.7-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vr5-1.7-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 07:40:46 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/1vr5-1.7-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vr5-1.7-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 1464 and 0 Target number of residues in the AU: 1464 Target solvent content: 0.4943 Checking the provided sequence file Detected sequence length: 547 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 1094 Adjusted target solvent content: 0.62 Input MTZ file: 1vr5-1.7-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: 18 Cell parameters: 140.030 96.640 115.780 90.000 90.000 90.000 Input sequence file: 1vr5-1.7-parrot-noncs.fasta_lf Building free atoms model in initial map for 8752 target number of atoms Had to go as low as 0.55 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: 115.780 1.730 Wilson plot Bfac: 22.33 163658 reflections ( 99.94 % complete ) and 0 restraints for refining 9677 atoms. Observations/parameters ratio is 4.23 ------------------------------------------------------ Starting model: R = 0.3080 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2500 (Rfree = 0.000) for 9677 atoms. Found 501 (501 requested) and removed 241 (250 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.95 1.66 NCS extension: 0 residues added, 9937 seeds are put forward Round 1: 978 peptides, 67 chains. Longest chain 89 peptides. Score 0.788 Round 2: 1035 peptides, 26 chains. Longest chain 129 peptides. Score 0.887 Round 3: 1045 peptides, 18 chains. Longest chain 237 peptides. Score 0.902 Round 4: 1054 peptides, 13 chains. Longest chain 187 peptides. Score 0.912 Round 5: 1048 peptides, 17 chains. Longest chain 245 peptides. Score 0.904 Taking the results from Round 4 Chains 14, Residues 1041, Estimated correctness of the model 99.5 % 9 chains (1012 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 198 A and 206 A Built loop between residues 385 A and 388 A Built loop between residues 93 B and 96 B Built loop between residues 336 B and 340 B Built loop between residues 406 B and 409 B 8 chains (1053 residues) following loop building 4 chains (1028 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10004 restraints for refining 9874 atoms. 1206 conditional restraints added. Observations/parameters ratio is 4.14 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2433 (Rfree = 0.000) for 9874 atoms. Found 496 (511 requested) and removed 129 (255 requested) atoms. Cycle 2: After refmac, R = 0.2097 (Rfree = 0.000) for 10234 atoms. Found 440 (530 requested) and removed 86 (265 requested) atoms. Cycle 3: After refmac, R = 0.1956 (Rfree = 0.000) for 10550 atoms. Found 311 (548 requested) and removed 116 (274 requested) atoms. Cycle 4: After refmac, R = 0.1862 (Rfree = 0.000) for 10707 atoms. Found 355 (556 requested) and removed 116 (278 requested) atoms. Cycle 5: After refmac, R = 0.1821 (Rfree = 0.000) for 10913 atoms. Found 332 (566 requested) and removed 153 (283 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11092 seeds are put forward Round 1: 1058 peptides, 12 chains. Longest chain 269 peptides. Score 0.914 Round 2: 1062 peptides, 9 chains. Longest chain 246 peptides. Score 0.919 Round 3: 1057 peptides, 12 chains. Longest chain 245 peptides. Score 0.914 Round 4: 1061 peptides, 8 chains. Longest chain 247 peptides. Score 0.920 Round 5: 1052 peptides, 17 chains. Longest chain 230 peptides. Score 0.905 Taking the results from Round 4 Chains 9, Residues 1053, Estimated correctness of the model 99.6 % 8 chains (1049 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 256 A and 261 A Built loop between residues 275 A and 282 A Built loop between residues 440 A and 443 A Built loop between residues 257 B and 261 B Built loop between residues 276 B and 279 B Built loop between residues 453 B and 456 B 2 chains (1068 residues) following loop building 2 chains (1068 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10008 restraints for refining 10389 atoms. 976 conditional restraints added. Observations/parameters ratio is 3.94 ------------------------------------------------------ Cycle 6: After refmac, R = 0.1955 (Rfree = 0.000) for 10389 atoms. Found 504 (538 requested) and removed 115 (269 requested) atoms. Cycle 7: After refmac, R = 0.1868 (Rfree = 0.000) for 10760 atoms. Found 332 (557 requested) and removed 149 (278 requested) atoms. Cycle 8: After refmac, R = 0.1816 (Rfree = 0.000) for 10927 atoms. Found 285 (566 requested) and removed 159 (283 requested) atoms. Cycle 9: After refmac, R = 0.1790 (Rfree = 0.000) for 11022 atoms. Found 293 (561 requested) and removed 153 (286 requested) atoms. Cycle 10: After refmac, R = 0.1769 (Rfree = 0.000) for 11136 atoms. Found 286 (554 requested) and removed 196 (288 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11226 seeds are put forward Round 1: 1057 peptides, 13 chains. Longest chain 174 peptides. Score 0.912 Round 2: 1059 peptides, 10 chains. Longest chain 245 peptides. Score 0.917 Round 3: 1055 peptides, 11 chains. Longest chain 241 peptides. Score 0.915 Round 4: 1055 peptides, 11 chains. Longest chain 266 peptides. Score 0.915 Round 5: 1051 peptides, 16 chains. Longest chain 230 peptides. Score 0.907 Taking the results from Round 2 Chains 10, Residues 1049, Estimated correctness of the model 99.5 % 10 chains (1049 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 63 A and 66 A Built loop between residues 259 A and 262 A Built loop between residues 277 A and 281 A Built loop between residues 384 A and 387 A Built loop between residues 256 B and 261 B Built loop between residues 276 B and 279 B Built loop between residues 339 B and 342 B Built loop between residues 453 B and 456 B 2 chains (1068 residues) following loop building 2 chains (1068 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10064 restraints for refining 10513 atoms. 1032 conditional restraints added. Observations/parameters ratio is 3.89 ------------------------------------------------------ Cycle 11: After refmac, R = 0.1919 (Rfree = 0.000) for 10513 atoms. Found 511 (511 requested) and removed 114 (272 requested) atoms. Cycle 12: After refmac, R = 0.1841 (Rfree = 0.000) for 10888 atoms. Found 310 (530 requested) and removed 172 (282 requested) atoms. Cycle 13: After refmac, R = 0.1784 (Rfree = 0.000) for 11004 atoms. Found 311 (524 requested) and removed 141 (285 requested) atoms. Cycle 14: After refmac, R = 0.1757 (Rfree = 0.000) for 11156 atoms. Found 270 (532 requested) and removed 191 (289 requested) atoms. Cycle 15: After refmac, R = 0.1733 (Rfree = 0.000) for 11208 atoms. Found 324 (523 requested) and removed 165 (290 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11368 seeds are put forward Round 1: 1056 peptides, 15 chains. Longest chain 165 peptides. Score 0.909 Round 2: 1062 peptides, 10 chains. Longest chain 184 peptides. Score 0.918 Round 3: 1059 peptides, 12 chains. Longest chain 194 peptides. Score 0.914 Round 4: 1058 peptides, 13 chains. Longest chain 176 peptides. Score 0.913 Round 5: 1059 peptides, 11 chains. Longest chain 269 peptides. Score 0.916 Taking the results from Round 2 Chains 12, Residues 1052, Estimated correctness of the model 99.5 % 9 chains (957 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 63 A and 66 A Built loop between residues 199 A and 203 A Built loop between residues 276 A and 279 A Built loop between residues 453 A and 456 A Built loop between residues 442 B and 445 B 6 chains (1061 residues) following loop building 4 chains (968 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 11522 restraints for refining 10831 atoms. 2976 conditional restraints added. Observations/parameters ratio is 3.78 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2059 (Rfree = 0.000) for 10831 atoms. Found 416 (493 requested) and removed 282 (280 requested) atoms. Cycle 17: After refmac, R = 0.1905 (Rfree = 0.000) for 10939 atoms. Found 337 (488 requested) and removed 108 (283 requested) atoms. Cycle 18: After refmac, R = 0.1829 (Rfree = 0.000) for 11150 atoms. Found 279 (497 requested) and removed 139 (289 requested) atoms. Cycle 19: After refmac, R = 0.1791 (Rfree = 0.000) for 11245 atoms. Found 275 (502 requested) and removed 139 (292 requested) atoms. Cycle 20: After refmac, R = 0.1758 (Rfree = 0.000) for 11346 atoms. Found 293 (495 requested) and removed 147 (294 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.90 1.61 NCS extension: 5 residues added (87 deleted due to clashes), 11497 seeds are put forward Round 1: 1058 peptides, 14 chains. Longest chain 164 peptides. Score 0.911 Round 2: 1059 peptides, 11 chains. Longest chain 245 peptides. Score 0.916 Round 3: 1056 peptides, 14 chains. Longest chain 212 peptides. Score 0.911 Round 4: 1061 peptides, 10 chains. Longest chain 269 peptides. Score 0.917 Round 5: 1057 peptides, 13 chains. Longest chain 206 peptides. Score 0.912 Taking the results from Round 4 Chains 12, Residues 1051, Estimated correctness of the model 99.5 % 10 chains (1046 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 74 A and 77 A Built loop between residues 135 A and 138 A Built loop between residues 257 A and 260 A Built loop between residues 276 A and 279 A Built loop between residues 91 B and 94 B Built loop between residues 256 B and 261 B Built loop between residues 276 B and 282 B Built loop between residues 441 B and 445 B 2 chains (1068 residues) following loop building 2 chains (1068 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10267 restraints for refining 10630 atoms. 1241 conditional restraints added. Observations/parameters ratio is 3.85 ------------------------------------------------------ Cycle 21: After refmac, R = 0.1935 (Rfree = 0.000) for 10630 atoms. Found 451 (451 requested) and removed 130 (275 requested) atoms. Cycle 22: After refmac, R = 0.1835 (Rfree = 0.000) for 10919 atoms. Found 319 (464 requested) and removed 131 (283 requested) atoms. Cycle 23: After refmac, R = 0.1783 (Rfree = 0.000) for 11083 atoms. Found 311 (471 requested) and removed 127 (287 requested) atoms. Cycle 24: After refmac, R = 0.1762 (Rfree = 0.000) for 11245 atoms. Found 280 (478 requested) and removed 182 (291 requested) atoms. Cycle 25: After refmac, R = 0.1743 (Rfree = 0.000) for 11318 atoms. Found 312 (470 requested) and removed 183 (293 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11449 seeds are put forward Round 1: 1059 peptides, 12 chains. Longest chain 214 peptides. Score 0.914 Round 2: 1052 peptides, 12 chains. Longest chain 166 peptides. Score 0.913 Round 3: 1057 peptides, 11 chains. Longest chain 269 peptides. Score 0.915 Round 4: 1058 peptides, 11 chains. Longest chain 269 peptides. Score 0.915 Round 5: 1052 peptides, 18 chains. Longest chain 133 peptides. Score 0.904 Taking the results from Round 4 Chains 12, Residues 1047, Estimated correctness of the model 99.5 % 11 chains (1045 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 43 A and 46 A Built loop between residues 125 A and 128 A Built loop between residues 176 A and 179 A Built loop between residues 257 A and 262 A Built loop between residues 276 A and 279 A Built loop between residues 44 B and 47 B Built loop between residues 204 B and 207 B Built loop between residues 256 B and 261 B Built loop between residues 275 B and 278 B 2 chains (1067 residues) following loop building 2 chains (1067 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10253 restraints for refining 10669 atoms. 1232 conditional restraints added. Observations/parameters ratio is 3.83 ------------------------------------------------------ Cycle 26: After refmac, R = 0.1914 (Rfree = 0.000) for 10669 atoms. Found 431 (431 requested) and removed 108 (276 requested) atoms. Cycle 27: After refmac, R = 0.1831 (Rfree = 0.000) for 10965 atoms. Found 294 (444 requested) and removed 144 (284 requested) atoms. Cycle 28: After refmac, R = 0.1780 (Rfree = 0.000) for 11098 atoms. Found 311 (448 requested) and removed 145 (287 requested) atoms. Cycle 29: After refmac, R = 0.1761 (Rfree = 0.000) for 11245 atoms. Found 309 (455 requested) and removed 192 (291 requested) atoms. Cycle 30: After refmac, R = 0.1763 (Rfree = 0.000) for 11339 atoms. Found 324 (447 requested) and removed 215 (294 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11448 seeds are put forward Round 1: 1061 peptides, 12 chains. Longest chain 248 peptides. Score 0.915 Round 2: 1056 peptides, 12 chains. Longest chain 245 peptides. Score 0.914 Round 3: 1058 peptides, 11 chains. Longest chain 211 peptides. Score 0.915 Round 4: 1055 peptides, 11 chains. Longest chain 245 peptides. Score 0.915 Round 5: 1052 peptides, 13 chains. Longest chain 246 peptides. Score 0.911 Taking the results from Round 4 Chains 11, Residues 1044, Estimated correctness of the model 99.5 % 10 chains (964 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 339 A and 342 A Built loop between residues 453 A and 456 A Built loop between residues 256 B and 261 B Built loop between residues 277 B and 283 B Built loop between residues 339 B and 342 B Built loop between residues 520 B and 523 B 5 chains (1061 residues) following loop building 4 chains (981 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 11393 restraints for refining 10775 atoms. 2788 conditional restraints added. Observations/parameters ratio is 3.80 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2051 (Rfree = 0.000) for 10775 atoms. Found 413 (413 requested) and removed 233 (279 requested) atoms. Cycle 32: After refmac, R = 0.1913 (Rfree = 0.000) for 10928 atoms. Found 318 (408 requested) and removed 106 (283 requested) atoms. Cycle 33: After refmac, R = 0.1841 (Rfree = 0.000) for 11116 atoms. Found 303 (415 requested) and removed 86 (288 requested) atoms. Cycle 34: After refmac, R = 0.1800 (Rfree = 0.000) for 11313 atoms. Found 267 (422 requested) and removed 126 (293 requested) atoms. Cycle 35: After refmac, R = 0.1766 (Rfree = 0.000) for 11423 atoms. Found 243 (426 requested) and removed 132 (296 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.90 1.61 NCS extension: 114 residues added (539 deleted due to clashes), 11649 seeds are put forward Round 1: 1059 peptides, 11 chains. Longest chain 269 peptides. Score 0.916 Round 2: 1054 peptides, 10 chains. Longest chain 270 peptides. Score 0.916 Round 3: 1054 peptides, 17 chains. Longest chain 206 peptides. Score 0.906 Round 4: 1061 peptides, 9 chains. Longest chain 270 peptides. Score 0.919 Round 5: 1056 peptides, 14 chains. Longest chain 213 peptides. Score 0.911 Taking the results from Round 4 Chains 10, Residues 1052, Estimated correctness of the model 99.6 % 8 chains (945 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 256 A and 261 A Built loop between residues 276 A and 279 A Built loop between residues 492 A and 495 A Built loop between residues 259 B and 262 B Built loop between residues 275 B and 278 B 5 chains (1064 residues) following loop building 3 chains (957 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 11651 restraints for refining 10801 atoms. 3133 conditional restraints added. Observations/parameters ratio is 3.79 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2009 (Rfree = 0.000) for 10801 atoms. Found 391 (391 requested) and removed 208 (279 requested) atoms. Cycle 37: After refmac, R = 0.1880 (Rfree = 0.000) for 10958 atoms. Found 344 (386 requested) and removed 74 (284 requested) atoms. Cycle 38: After refmac, R = 0.1802 (Rfree = 0.000) for 11210 atoms. Found 281 (395 requested) and removed 105 (290 requested) atoms. Cycle 39: After refmac, R = 0.1765 (Rfree = 0.000) for 11367 atoms. Found 260 (401 requested) and removed 132 (294 requested) atoms. Cycle 40: After refmac, R = 0.1748 (Rfree = 0.000) for 11467 atoms. Found 244 (393 requested) and removed 152 (297 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.90 1.61 NCS extension: 98 residues added (268 deleted due to clashes), 11659 seeds are put forward Round 1: 1054 peptides, 15 chains. Longest chain 160 peptides. Score 0.909 Round 2: 1060 peptides, 10 chains. Longest chain 270 peptides. Score 0.917 Round 3: 1056 peptides, 12 chains. Longest chain 247 peptides. Score 0.914 Round 4: 1058 peptides, 13 chains. Longest chain 214 peptides. Score 0.913 Round 5: 1053 peptides, 15 chains. Longest chain 158 peptides. Score 0.909 Taking the results from Round 2 Chains 11, Residues 1050, Estimated correctness of the model 99.5 % 9 chains (1042 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 135 A and 138 A Built loop between residues 176 A and 179 A Built loop between residues 257 A and 262 A Built loop between residues 268 A and 279 A Built loop between residues 258 B and 261 B Built loop between residues 277 B and 281 B Built loop between residues 442 B and 445 B 2 chains (1067 residues) following loop building 2 chains (1067 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10373 restraints for refining 10725 atoms. 1352 conditional restraints added. Observations/parameters ratio is 3.81 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1930 (Rfree = 0.000) for 10725 atoms. Found 355 (355 requested) and removed 147 (277 requested) atoms. Cycle 42: After refmac, R = 0.1829 (Rfree = 0.000) for 10912 atoms. Found 310 (362 requested) and removed 99 (283 requested) atoms. Cycle 43: After refmac, R = 0.1776 (Rfree = 0.000) for 11113 atoms. Found 306 (368 requested) and removed 111 (287 requested) atoms. Cycle 44: After refmac, R = 0.1763 (Rfree = 0.000) for 11282 atoms. Found 284 (374 requested) and removed 192 (292 requested) atoms. Cycle 45: After refmac, R = 0.1740 (Rfree = 0.000) for 11351 atoms. Found 333 (365 requested) and removed 204 (294 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11482 seeds are put forward Round 1: 1059 peptides, 13 chains. Longest chain 163 peptides. Score 0.913 Round 2: 1060 peptides, 10 chains. Longest chain 248 peptides. Score 0.917 Round 3: 1059 peptides, 12 chains. Longest chain 248 peptides. Score 0.914 Round 4: 1051 peptides, 13 chains. Longest chain 264 peptides. Score 0.911 Round 5: 1055 peptides, 15 chains. Longest chain 212 peptides. Score 0.909 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 10, Residues 1050, Estimated correctness of the model 99.5 % 8 chains (1036 residues) have been docked in sequence Sequence coverage is 98 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 135 A and 138 A Built loop between residues 275 A and 278 A Built loop between residues 384 A and 387 A Built loop between residues 453 B and 456 B 6 chains (1058 residues) following loop building 4 chains (1044 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 163658 reflections ( 99.94 % complete ) and 8879 restraints for refining 8593 atoms. Observations/parameters ratio is 4.76 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2486 (Rfree = 0.000) for 8593 atoms. Found 267 (267 requested) and removed 0 (267 requested) atoms. Cycle 47: After refmac, R = 0.2268 (Rfree = 0.000) for 8593 atoms. Found 229 (275 requested) and removed 1 (229 requested) atoms. Cycle 48: After refmac, R = 0.2087 (Rfree = 0.000) for 8593 atoms. Found 95 (282 requested) and removed 11 (235 requested) atoms. Cycle 49: After refmac, R = 0.2005 (Rfree = 0.000) for 8593 atoms. Found 71 (284 requested) and removed 21 (237 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 10:26:43 GMT 2018 Job finished. TimeTaking 166.04 Used memory is bytes: 22545528