Mon 24 Dec 00:25:42 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 1vr5-1.7-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/1vr5-1.7-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/1vr5-1.7-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vr5-1.7-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/1vr5-1.7-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vr5-1.7-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 00:25:48 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/1vr5-1.7-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1vr5-1.7-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 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-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: 18 Cell parameters: 140.030 96.640 115.780 90.000 90.000 90.000 Input sequence file: 1vr5-1.7-parrot-mrncs.fasta_lf Building free atoms model in initial map for 8752 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 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 9750 atoms. Observations/parameters ratio is 4.20 ------------------------------------------------------ Starting model: R = 0.3246 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2608 (Rfree = 0.000) for 9750 atoms. Found 504 (504 requested) and removed 255 (252 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.94 1.65 NCS extension: 0 residues added, 9999 seeds are put forward Round 1: 970 peptides, 61 chains. Longest chain 41 peptides. Score 0.798 Round 2: 1023 peptides, 29 chains. Longest chain 112 peptides. Score 0.879 Round 3: 1040 peptides, 23 chains. Longest chain 189 peptides. Score 0.893 Round 4: 1052 peptides, 17 chains. Longest chain 269 peptides. Score 0.905 Round 5: 1042 peptides, 22 chains. Longest chain 127 peptides. Score 0.895 Taking the results from Round 4 Chains 26, Residues 1035, Estimated correctness of the model 99.4 % 15 chains (1001 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 41 A and 44 A Built loop between residues 99 A and 102 A Built loop between residues 165 A and 172 A Built loop between residues 201 A and 206 A Built loop between residues 380 A and 384 A Built loop between residues 447 A and 450 A Built loop between residues 491 A and 496 A Built loop between residues 137 B and 141 B Built loop between residues 156 B and 159 B Built loop between residues 239 B and 242 B Built loop between residues 256 B and 262 B Built loop between residues 276 B and 279 B 7 chains (1057 residues) following loop building 3 chains (1038 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 163658 reflections ( 99.94 % complete ) and 9797 restraints for refining 9826 atoms. 946 conditional restraints added. Observations/parameters ratio is 4.16 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2513 (Rfree = 0.000) for 9826 atoms. Found 508 (508 requested) and removed 136 (254 requested) atoms. Cycle 2: After refmac, R = 0.2170 (Rfree = 0.000) for 10187 atoms. Found 382 (527 requested) and removed 74 (263 requested) atoms. Cycle 3: After refmac, R = 0.2032 (Rfree = 0.000) for 10439 atoms. Found 312 (543 requested) and removed 116 (271 requested) atoms. Cycle 4: After refmac, R = 0.1943 (Rfree = 0.000) for 10599 atoms. Found 325 (550 requested) and removed 97 (275 requested) atoms. Failed to save intermediate PDB Cycle 5: After refmac, R = 0.1896 (Rfree = 0.000) for 10785 atoms. Found 275 (560 requested) and removed 152 (280 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.90 1.61 NCS extension: 108 residues added (315 deleted due to clashes), 11020 seeds are put forward Round 1: 1054 peptides, 17 chains. Longest chain 130 peptides. Score 0.906 Round 2: 1063 peptides, 9 chains. Longest chain 248 peptides. Score 0.919 Round 3: 1052 peptides, 13 chains. Longest chain 268 peptides. Score 0.911 Round 4: 1054 peptides, 12 chains. Longest chain 268 peptides. Score 0.913 Round 5: 1052 peptides, 13 chains. Longest chain 207 peptides. Score 0.911 Taking the results from Round 2 Chains 9, Residues 1054, Estimated correctness of the model 99.6 % 8 chains (1002 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 177 A and 180 A Built loop between residues 440 A and 443 A Built loop between residues 259 B and 262 B Built loop between residues 339 B and 342 B 5 chains (1062 residues) following loop building 4 chains (1010 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10410 restraints for refining 10233 atoms. 1654 conditional restraints added. Observations/parameters ratio is 4.00 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2127 (Rfree = 0.000) for 10233 atoms. Found 405 (518 requested) and removed 97 (264 requested) atoms. Cycle 7: After refmac, R = 0.1942 (Rfree = 0.000) for 10529 atoms. Found 291 (534 requested) and removed 92 (272 requested) atoms. Cycle 8: After refmac, R = 0.1858 (Rfree = 0.000) for 10706 atoms. Found 301 (544 requested) and removed 94 (277 requested) atoms. Cycle 9: After refmac, R = 0.1805 (Rfree = 0.000) for 10893 atoms. Found 300 (553 requested) and removed 122 (282 requested) atoms. Cycle 10: After refmac, R = 0.1786 (Rfree = 0.000) for 11050 atoms. Found 280 (562 requested) and removed 155 (286 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.90 1.61 NCS extension: 1 residues added (52 deleted due to clashes), 11177 seeds are put forward Round 1: 1058 peptides, 15 chains. Longest chain 164 peptides. Score 0.910 Round 2: 1059 peptides, 12 chains. Longest chain 245 peptides. Score 0.914 Round 3: 1064 peptides, 9 chains. Longest chain 268 peptides. Score 0.920 Round 4: 1062 peptides, 9 chains. Longest chain 269 peptides. Score 0.919 Round 5: 1058 peptides, 11 chains. Longest chain 245 peptides. Score 0.915 Taking the results from Round 3 Chains 11, Residues 1055, Estimated correctness of the model 99.6 % 9 chains (1051 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 44 A and 47 A Built loop between residues 63 A and 65 A Built loop between residues 258 A and 262 A Built loop between residues 277 A and 280 A Built loop between residues 259 B and 263 B Built loop between residues 276 B and 279 B Built loop between residues 453 B and 456 B 3 chains (1069 residues) following loop building 2 chains (1066 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10056 restraints for refining 10489 atoms. 1033 conditional restraints added. Observations/parameters ratio is 3.90 ------------------------------------------------------ Cycle 11: After refmac, R = 0.1946 (Rfree = 0.000) for 10489 atoms. Found 472 (521 requested) and removed 121 (271 requested) atoms. Cycle 12: After refmac, R = 0.1859 (Rfree = 0.000) for 10822 atoms. Found 319 (539 requested) and removed 148 (280 requested) atoms. Cycle 13: After refmac, R = 0.1812 (Rfree = 0.000) for 10973 atoms. Found 320 (546 requested) and removed 145 (284 requested) atoms. Cycle 14: After refmac, R = 0.1785 (Rfree = 0.000) for 11124 atoms. Found 324 (554 requested) and removed 163 (288 requested) atoms. Failed to save intermediate PDB Cycle 15: After refmac, R = 0.1762 (Rfree = 0.000) for 11263 atoms. Found 299 (549 requested) and removed 178 (292 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.89 1.61 NCS extension: 0 residues added, 11385 seeds are put forward Round 1: 1058 peptides, 15 chains. Longest chain 164 peptides. Score 0.910 Round 2: 1063 peptides, 9 chains. Longest chain 247 peptides. Score 0.919 Round 3: 1055 peptides, 13 chains. Longest chain 166 peptides. Score 0.912 Round 4: 1060 peptides, 11 chains. Longest chain 256 peptides. Score 0.916 Round 5: 1060 peptides, 11 chains. Longest chain 257 peptides. Score 0.916 Taking the results from Round 2 Chains 10, Residues 1054, Estimated correctness of the model 99.6 % 9 chains (1050 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 258 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 258 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 458 B and 461 B 2 chains (1068 residues) following loop building 2 chains (1068 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 163658 reflections ( 99.94 % complete ) and 10102 restraints for refining 10571 atoms. 1076 conditional restraints added. Observations/parameters ratio is 3.87 ------------------------------------------------------ Cycle 16: After refmac, R = 0.1926 (Rfree = 0.000) for 10571 atoms. Found 503 (503 requested) and removed 114 (273 requested) atoms. Cycle 17: After refmac, R = 0.1840 (Rfree = 0.000) for 10945 atoms. Found 332 (522 requested) and removed 169 (283 requested) atoms. Cycle 18: After refmac, R = 0.1793 (Rfree = 0.000) for 11092 atoms. Found 326 (517 requested) and removed 167 (287 requested) atoms. Cycle 19: After refmac, R = 0.1757 (Rfree = 0.000) for 11237 atoms. Found 310 (512 requested) and removed 183 (291 requested) atoms. Cycle 20: After refmac, R = 0.1741 (Rfree = 0.000) for 11337 atoms. Found 324 (506 requested) and removed 178 (294 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11488 seeds are put forward Round 1: 1057 peptides, 14 chains. Longest chain 177 peptides. Score 0.911 Round 2: 1065 peptides, 6 chains. Longest chain 270 peptides. Score 0.924 Round 3: 1063 peptides, 8 chains. Longest chain 247 peptides. Score 0.921 Round 4: 1060 peptides, 10 chains. Longest chain 270 peptides. Score 0.917 Round 5: 1057 peptides, 12 chains. Longest chain 223 peptides. Score 0.914 Taking the results from Round 2 Chains 7, Residues 1059, Estimated correctness of the model 99.6 % 5 chains (1052 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 258 A and 262 A Built loop between residues 274 A and 278 A Built loop between residues 268 B and 279 B 2 chains (1068 residues) following loop building 2 chains (1068 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10176 restraints for refining 10667 atoms. 1150 conditional restraints added. Observations/parameters ratio is 3.84 ------------------------------------------------------ Cycle 21: After refmac, R = 0.1905 (Rfree = 0.000) for 10667 atoms. Found 464 (464 requested) and removed 121 (276 requested) atoms. Cycle 22: After refmac, R = 0.1832 (Rfree = 0.000) for 10994 atoms. Found 303 (478 requested) and removed 141 (284 requested) atoms. Failed to save intermediate PDB Cycle 23: After refmac, R = 0.1786 (Rfree = 0.000) for 11131 atoms. Found 320 (485 requested) and removed 123 (288 requested) atoms. Cycle 24: After refmac, R = 0.1763 (Rfree = 0.000) for 11314 atoms. Found 264 (492 requested) and removed 170 (293 requested) atoms. Cycle 25: After refmac, R = 0.1746 (Rfree = 0.000) for 11383 atoms. Found 303 (484 requested) and removed 131 (295 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11556 seeds are put forward Round 1: 1056 peptides, 14 chains. Longest chain 177 peptides. Score 0.911 Round 2: 1061 peptides, 9 chains. Longest chain 247 peptides. Score 0.919 Round 3: 1063 peptides, 7 chains. Longest chain 270 peptides. Score 0.922 Round 4: 1059 peptides, 11 chains. Longest chain 270 peptides. Score 0.916 Round 5: 1055 peptides, 10 chains. Longest chain 245 peptides. Score 0.916 Taking the results from Round 3 Chains 7, Residues 1056, Estimated correctness of the model 99.6 % 7 chains (1056 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 137 A and 140 A Built loop between residues 259 A and 262 A Built loop between residues 275 A and 278 A Built loop between residues 256 B and 261 B Built loop between residues 276 B and 279 B 2 chains (1068 residues) following loop building 2 chains (1068 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10252 restraints for refining 10653 atoms. 1226 conditional restraints added. Observations/parameters ratio is 3.84 ------------------------------------------------------ Cycle 26: After refmac, R = 0.1918 (Rfree = 0.000) for 10653 atoms. Found 452 (452 requested) and removed 104 (275 requested) atoms. Cycle 27: After refmac, R = 0.1833 (Rfree = 0.000) for 10976 atoms. Found 318 (467 requested) and removed 146 (284 requested) atoms. Failed to save intermediate PDB Cycle 28: After refmac, R = 0.1782 (Rfree = 0.000) for 11123 atoms. Found 301 (473 requested) and removed 144 (288 requested) atoms. Cycle 29: After refmac, R = 0.1758 (Rfree = 0.000) for 11262 atoms. Found 271 (478 requested) and removed 171 (291 requested) atoms. Cycle 30: After refmac, R = 0.1736 (Rfree = 0.000) for 11343 atoms. Found 273 (470 requested) and removed 189 (294 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11427 seeds are put forward Round 1: 1057 peptides, 15 chains. Longest chain 177 peptides. Score 0.909 Round 2: 1062 peptides, 8 chains. Longest chain 269 peptides. Score 0.920 Round 3: 1058 peptides, 14 chains. Longest chain 245 peptides. Score 0.911 Round 4: 1060 peptides, 9 chains. Longest chain 269 peptides. Score 0.919 Round 5: 1052 peptides, 11 chains. Longest chain 269 peptides. Score 0.914 Taking the results from Round 2 Chains 10, Residues 1054, Estimated correctness of the model 99.6 % 7 chains (1041 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 381 A and 387 A Built loop between residues 257 B and 260 B Built loop between residues 268 B and 279 B 2 chains (1068 residues) following loop building 2 chains (1068 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10287 restraints for refining 10677 atoms. 1261 conditional restraints added. Observations/parameters ratio is 3.83 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1916 (Rfree = 0.000) for 10677 atoms. Found 431 (431 requested) and removed 112 (276 requested) atoms. Cycle 32: After refmac, R = 0.1831 (Rfree = 0.000) for 10973 atoms. Found 313 (444 requested) and removed 122 (284 requested) atoms. Cycle 33: After refmac, R = 0.1779 (Rfree = 0.000) for 11145 atoms. Found 296 (450 requested) and removed 133 (288 requested) atoms. Cycle 34: After refmac, R = 0.1761 (Rfree = 0.000) for 11284 atoms. Found 283 (456 requested) and removed 154 (292 requested) atoms. Cycle 35: After refmac, R = 0.1745 (Rfree = 0.000) for 11387 atoms. Found 290 (448 requested) and removed 157 (295 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11520 seeds are put forward Round 1: 1057 peptides, 14 chains. Longest chain 164 peptides. Score 0.911 Round 2: 1061 peptides, 8 chains. Longest chain 247 peptides. Score 0.920 Round 3: 1060 peptides, 11 chains. Longest chain 177 peptides. Score 0.916 Round 4: 1055 peptides, 11 chains. Longest chain 245 peptides. Score 0.915 Round 5: 1050 peptides, 16 chains. Longest chain 189 peptides. Score 0.906 Taking the results from Round 2 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 258 B and 261 B Built loop between residues 275 B and 278 B Built loop between residues 339 B and 342 B 2 chains (1067 residues) following loop building 2 chains (1067 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10306 restraints for refining 10699 atoms. 1285 conditional restraints added. Observations/parameters ratio is 3.82 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1911 (Rfree = 0.000) for 10699 atoms. Found 410 (410 requested) and removed 125 (277 requested) atoms. Cycle 37: After refmac, R = 0.1830 (Rfree = 0.000) for 10969 atoms. Found 336 (420 requested) and removed 114 (284 requested) atoms. Cycle 38: After refmac, R = 0.1784 (Rfree = 0.000) for 11174 atoms. Found 305 (428 requested) and removed 146 (289 requested) atoms. Cycle 39: After refmac, R = 0.1770 (Rfree = 0.000) for 11315 atoms. Found 289 (434 requested) and removed 151 (293 requested) atoms. Failed to save intermediate PDB Cycle 40: After refmac, R = 0.1754 (Rfree = 0.000) for 11423 atoms. Found 277 (426 requested) and removed 194 (296 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11508 seeds are put forward Round 1: 1058 peptides, 12 chains. Longest chain 163 peptides. Score 0.914 Round 2: 1062 peptides, 6 chains. Longest chain 270 peptides. Score 0.923 Round 3: 1055 peptides, 13 chains. Longest chain 212 peptides. Score 0.912 Round 4: 1059 peptides, 8 chains. Longest chain 270 peptides. Score 0.920 Round 5: 1057 peptides, 11 chains. Longest chain 212 peptides. Score 0.915 Taking the results from Round 2 Chains 6, Residues 1056, Estimated correctness of the model 99.6 % 6 chains (1056 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 278 A Built loop between residues 256 B and 261 B Built loop between residues 275 B and 278 B 2 chains (1068 residues) following loop building 2 chains (1068 residues) in sequence following loop building ------------------------------------------------------ 163658 reflections ( 99.94 % complete ) and 10202 restraints for refining 10680 atoms. 1176 conditional restraints added. Observations/parameters ratio is 3.83 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1899 (Rfree = 0.000) for 10680 atoms. Found 387 (387 requested) and removed 123 (276 requested) atoms. Cycle 42: After refmac, R = 0.1813 (Rfree = 0.000) for 10916 atoms. Found 361 (396 requested) and removed 91 (283 requested) atoms. Cycle 43: After refmac, R = 0.1769 (Rfree = 0.000) for 11174 atoms. Found 261 (405 requested) and removed 159 (289 requested) atoms. Cycle 44: After refmac, R = 0.1749 (Rfree = 0.000) for 11254 atoms. Found 300 (396 requested) and removed 145 (291 requested) atoms. Cycle 45: After refmac, R = 0.1747 (Rfree = 0.000) for 11374 atoms. Found 283 (401 requested) and removed 190 (295 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.90 1.61 NCS extension: 0 residues added, 11467 seeds are put forward Round 1: 1058 peptides, 13 chains. Longest chain 163 peptides. Score 0.913 Round 2: 1060 peptides, 6 chains. Longest chain 269 peptides. Score 0.923 Round 3: 1061 peptides, 14 chains. Longest chain 166 peptides. Score 0.912 Round 4: 1058 peptides, 12 chains. Longest chain 245 peptides. Score 0.914 Round 5: 1057 peptides, 12 chains. Longest chain 248 peptides. Score 0.914 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 7, Residues 1054, Estimated correctness of the model 99.6 % 6 chains (1050 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed 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 256 B and 261 B Built loop between residues 276 B and 279 B 2 chains (1066 residues) following loop building 2 chains (1066 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 163658 reflections ( 99.94 % complete ) and 9012 restraints for refining 8714 atoms. Observations/parameters ratio is 4.70 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2408 (Rfree = 0.000) for 8714 atoms. Found 298 (298 requested) and removed 0 (298 requested) atoms. Cycle 47: After refmac, R = 0.2181 (Rfree = 0.000) for 8714 atoms. Found 215 (308 requested) and removed 1 (233 requested) atoms. Cycle 48: After refmac, R = 0.2005 (Rfree = 0.000) for 8714 atoms. Found 96 (315 requested) and removed 4 (238 requested) atoms. Cycle 49: After refmac, R = 0.1910 (Rfree = 0.000) for 8714 atoms. TimeTaking 184.42