null Tue 25 Dec 19:27:57 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2gb5-2.3-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2gb5-2.3-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2gb5-2.3-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2gb5-2.3-parrot-hancs Accepted label: fp=FP Accepted label: sigfp=SIGFP Accepted label: phibest=hltofom.Phi_fom.phi Accepted label: fom=hltofom.Phi_fom.fom mtz labels taken: FP SIGFP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Parameter file /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2gb5-2.3-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2gb5-2.3-parrot-hancs ############### You are running ARP/wARP 8.0 ############### ============================================================ Please cite at least one of the publications below for the ARP/wARP application you are using: Lamzin VS, Wilson KS. (1993) Automated refinement of protein models. Acta Crystallogr D Biol Crystallogr. 49, 129-147 Morris RJ, Perrakis A. Lamzin VS. (2003) ARP/wARP and automatic interpretation of protein electron density maps. In Methods Enzymol. (Carter, C.W. & Sweet, R.M. eds.) 374, 229-244 Langer GG, Hazledine S, Wiegels T, Carolan C, Lamzin VS. (2013) Visual automated macromolecular model building. Acta Crystallogr D Biol Crystallogr. 69, 635-641 Use of Refmac is an essential part of model building with ARP/wARP. Please acknowledge the use of Refmac by citing the following publication: Murshudov GN, Skubak P, Lebedev AA, Pannu NS, Steiner RA, Nicholls RA, Winn MD, Long F, Vagin AA. (2011) REFMAC5 for the refinement of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr. 67, 355-367 ============================================================ Tue 25 Dec 19:28:06 GMT 2018 You are running ARP/wARP version 8.0 Entering warp_tracing.sh from COMMAND_LINE_SUBMISSION The working directory: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2gb5-2.3-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2gb5-2.3-parrot-hancs/arp_warp_classic.par ARP/wARP will run in subdirectory: temp_tracing Checking the estimated solvent content Computed solvent content is outside allowed range. Target number of residues/nucleotides is changed to 488 and 0 Target number of residues in the AU: 488 Target solvent content: 0.5515 Checking the provided sequence file Detected sequence length: 269 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 538 Adjusted target solvent content: 0.51 Input MTZ file: 2gb5-2.3-parrot-hancs.mtz.cad Column labels for model refinement: FP SIGFP Column labels to obtain initial map: FP hltofom.Phi_fom.phi hltofom.Phi_fom.fom Space group number: 18 Cell parameters: 99.287 103.553 57.270 90.000 90.000 90.000 Input sequence file: 2gb5-2.3-parrot-hancs.fasta_lf Building free atoms model in initial map for 4304 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: 49.644 2.300 Wilson plot Bfac: 35.94 26715 reflections ( 99.16 % complete ) and 0 restraints for refining 4827 atoms. Observations/parameters ratio is 1.38 ------------------------------------------------------ Starting model: R = 0.3332 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2517 (Rfree = 0.000) for 4827 atoms. Found 58 (111 requested) and removed 63 (55 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.44 2.41 NCS extension: 0 residues added, 4822 seeds are put forward Round 1: 362 peptides, 55 chains. Longest chain 14 peptides. Score 0.550 Round 2: 401 peptides, 33 chains. Longest chain 44 peptides. Score 0.781 Round 3: 441 peptides, 30 chains. Longest chain 51 peptides. Score 0.838 Round 4: 442 peptides, 25 chains. Longest chain 63 peptides. Score 0.861 Round 5: 450 peptides, 20 chains. Longest chain 64 peptides. Score 0.886 Taking the results from Round 5 Chains 20, Residues 430, Estimated correctness of the model 97.9 % 11 chains (358 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 85 A and 89 A Built loop between residues 100 A and 103 A Built loop between residues 62 B and 69 B Built loop between residues 161 B and 165 B 16 chains (444 residues) following loop building 7 chains (372 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 5406 restraints for refining 4455 atoms. 1996 conditional restraints added. Observations/parameters ratio is 1.50 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2797 (Rfree = 0.000) for 4455 atoms. Found 89 (102 requested) and removed 61 (51 requested) atoms. Cycle 2: After refmac, R = 0.2559 (Rfree = 0.000) for 4448 atoms. Found 66 (101 requested) and removed 53 (51 requested) atoms. Cycle 3: After refmac, R = 0.2379 (Rfree = 0.000) for 4433 atoms. Found 52 (98 requested) and removed 52 (51 requested) atoms. Cycle 4: After refmac, R = 0.2313 (Rfree = 0.000) for 4423 atoms. Found 34 (95 requested) and removed 50 (50 requested) atoms. Cycle 5: After refmac, R = 0.2274 (Rfree = 0.000) for 4402 atoms. Found 41 (93 requested) and removed 50 (50 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.44 2.41 NCS extension: 48 residues added (98 deleted due to clashes), 4451 seeds are put forward Round 1: 456 peptides, 20 chains. Longest chain 74 peptides. Score 0.890 Round 2: 466 peptides, 17 chains. Longest chain 95 peptides. Score 0.906 Round 3: 458 peptides, 21 chains. Longest chain 74 peptides. Score 0.888 Round 4: 477 peptides, 19 chains. Longest chain 94 peptides. Score 0.906 Round 5: 469 peptides, 20 chains. Longest chain 116 peptides. Score 0.898 Taking the results from Round 4 Chains 22, Residues 458, Estimated correctness of the model 98.5 % 11 chains (386 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 62 A and 66 A Built loop between residues 208 A and 211 A Built loop between residues 82 B and 86 B Built loop between residues 208 B and 211 B 18 chains (468 residues) following loop building 7 chains (396 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4872 restraints for refining 4352 atoms. 1252 conditional restraints added. Observations/parameters ratio is 1.53 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2460 (Rfree = 0.000) for 4352 atoms. Found 90 (90 requested) and removed 58 (50 requested) atoms. Cycle 7: After refmac, R = 0.2287 (Rfree = 0.000) for 4370 atoms. Found 62 (88 requested) and removed 50 (50 requested) atoms. Cycle 8: After refmac, R = 0.2194 (Rfree = 0.000) for 4376 atoms. Found 52 (86 requested) and removed 50 (50 requested) atoms. Cycle 9: After refmac, R = 0.2136 (Rfree = 0.000) for 4373 atoms. Found 44 (84 requested) and removed 51 (50 requested) atoms. Cycle 10: After refmac, R = 0.2116 (Rfree = 0.000) for 4359 atoms. Found 46 (82 requested) and removed 45 (50 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.46 2.43 NCS extension: 15 residues added (8 deleted due to clashes), 4378 seeds are put forward Round 1: 477 peptides, 17 chains. Longest chain 112 peptides. Score 0.912 Round 2: 477 peptides, 16 chains. Longest chain 71 peptides. Score 0.915 Round 3: 486 peptides, 18 chains. Longest chain 81 peptides. Score 0.913 Round 4: 477 peptides, 22 chains. Longest chain 76 peptides. Score 0.896 Round 5: 465 peptides, 22 chains. Longest chain 68 peptides. Score 0.888 Taking the results from Round 2 Chains 17, Residues 461, Estimated correctness of the model 98.8 % 12 chains (436 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 62 A and 67 A Built loop between residues 81 A and 88 A Built loop between residues 208 A and 211 A Built loop between residues 28 B and 31 B Built loop between residues 100 B and 103 B Built loop between residues 158 B and 165 B Built loop between residues 208 B and 211 B Built loop between residues 222 B and 232 B Built loop between residues 251 B and 254 B 7 chains (493 residues) following loop building 3 chains (471 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4598 restraints for refining 4507 atoms. 554 conditional restraints added. Observations/parameters ratio is 1.48 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2391 (Rfree = 0.000) for 4507 atoms. Found 82 (82 requested) and removed 61 (51 requested) atoms. Cycle 12: After refmac, R = 0.2173 (Rfree = 0.000) for 4518 atoms. Found 51 (81 requested) and removed 55 (52 requested) atoms. Cycle 13: After refmac, R = 0.2107 (Rfree = 0.000) for 4513 atoms. Found 33 (78 requested) and removed 52 (51 requested) atoms. Cycle 14: After refmac, R = 0.2072 (Rfree = 0.000) for 4493 atoms. Found 28 (76 requested) and removed 52 (51 requested) atoms. Cycle 15: After refmac, R = 0.2059 (Rfree = 0.000) for 4467 atoms. Found 36 (73 requested) and removed 51 (51 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.46 2.43 NCS extension: 202 residues added (107 deleted due to clashes), 4663 seeds are put forward Round 1: 485 peptides, 14 chains. Longest chain 155 peptides. Score 0.925 Round 2: 487 peptides, 16 chains. Longest chain 108 peptides. Score 0.920 Round 3: 483 peptides, 15 chains. Longest chain 155 peptides. Score 0.921 Round 4: 493 peptides, 17 chains. Longest chain 75 peptides. Score 0.920 Round 5: 487 peptides, 19 chains. Longest chain 106 peptides. Score 0.911 Taking the results from Round 1 Chains 14, Residues 471, Estimated correctness of the model 99.0 % 10 chains (440 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 61 A and 66 A Built loop between residues 161 A and 165 A Built loop between residues 207 A and 210 A Built loop between residues 221 A and 224 A Built loop between residues 159 B and 163 B Built loop between residues 207 B and 211 B Built loop between residues 227 B and 233 B Built loop between residues 238 B and 241 B 6 chains (495 residues) following loop building 2 chains (464 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4702 restraints for refining 4469 atoms. 706 conditional restraints added. Observations/parameters ratio is 1.49 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2291 (Rfree = 0.000) for 4469 atoms. Found 71 (71 requested) and removed 61 (51 requested) atoms. Cycle 17: After refmac, R = 0.2120 (Rfree = 0.000) for 4469 atoms. Found 44 (70 requested) and removed 51 (51 requested) atoms. Cycle 18: After refmac, R = 0.2094 (Rfree = 0.000) for 4460 atoms. Found 40 (67 requested) and removed 51 (51 requested) atoms. Cycle 19: After refmac, R = 0.2073 (Rfree = 0.000) for 4443 atoms. Found 44 (65 requested) and removed 52 (51 requested) atoms. Cycle 20: After refmac, R = 0.2041 (Rfree = 0.000) for 4435 atoms. Found 27 (63 requested) and removed 51 (51 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.45 2.42 NCS extension: 328 residues added (245 deleted due to clashes), 4744 seeds are put forward Round 1: 491 peptides, 14 chains. Longest chain 94 peptides. Score 0.928 Round 2: 496 peptides, 14 chains. Longest chain 156 peptides. Score 0.929 Round 3: 490 peptides, 17 chains. Longest chain 67 peptides. Score 0.918 Round 4: 489 peptides, 20 chains. Longest chain 75 peptides. Score 0.909 Round 5: 490 peptides, 14 chains. Longest chain 102 peptides. Score 0.927 Taking the results from Round 2 Chains 16, Residues 482, Estimated correctness of the model 99.1 % 10 chains (455 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 48 A and 51 A Built loop between residues 60 A and 63 A Built loop between residues 76 A and 79 A Built loop between residues 161 A and 165 A Built loop between residues 208 A and 211 A Built loop between residues 159 B and 164 B Built loop between residues 208 B and 211 B Built loop between residues 230 B and 233 B 6 chains (499 residues) following loop building 2 chains (474 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4683 restraints for refining 4472 atoms. 591 conditional restraints added. Observations/parameters ratio is 1.49 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2302 (Rfree = 0.000) for 4472 atoms. Found 61 (61 requested) and removed 59 (51 requested) atoms. Cycle 22: After refmac, R = 0.2120 (Rfree = 0.000) for 4470 atoms. Found 59 (59 requested) and removed 51 (51 requested) atoms. Cycle 23: After refmac, R = 0.2038 (Rfree = 0.000) for 4475 atoms. Found 57 (57 requested) and removed 52 (51 requested) atoms. Cycle 24: After refmac, R = 0.2000 (Rfree = 0.000) for 4475 atoms. Found 56 (56 requested) and removed 53 (51 requested) atoms. Cycle 25: After refmac, R = 0.1980 (Rfree = 0.000) for 4477 atoms. Found 53 (53 requested) and removed 53 (51 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.45 2.42 NCS extension: 16 residues added (2 deleted due to clashes), 4498 seeds are put forward Round 1: 489 peptides, 13 chains. Longest chain 153 peptides. Score 0.930 Round 2: 497 peptides, 11 chains. Longest chain 143 peptides. Score 0.938 Round 3: 491 peptides, 19 chains. Longest chain 74 peptides. Score 0.913 Round 4: 494 peptides, 15 chains. Longest chain 112 peptides. Score 0.926 Round 5: 496 peptides, 16 chains. Longest chain 66 peptides. Score 0.924 Taking the results from Round 2 Chains 16, Residues 486, Estimated correctness of the model 99.3 % 9 chains (448 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 92 A and 97 A Built loop between residues 160 A and 165 A Built loop between residues 206 A and 210 A Built loop between residues 207 B and 211 B Built loop between residues 227 B and 230 B 8 chains (497 residues) following loop building 4 chains (464 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4631 restraints for refining 4434 atoms. 604 conditional restraints added. Observations/parameters ratio is 1.51 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2263 (Rfree = 0.000) for 4434 atoms. Found 50 (50 requested) and removed 59 (50 requested) atoms. Cycle 27: After refmac, R = 0.2110 (Rfree = 0.000) for 4420 atoms. Found 50 (50 requested) and removed 50 (50 requested) atoms. Cycle 28: After refmac, R = 0.2051 (Rfree = 0.000) for 4419 atoms. Found 41 (50 requested) and removed 50 (50 requested) atoms. Cycle 29: After refmac, R = 0.2021 (Rfree = 0.000) for 4407 atoms. Found 42 (50 requested) and removed 47 (50 requested) atoms. Cycle 30: After refmac, R = 0.2004 (Rfree = 0.000) for 4397 atoms. Found 46 (50 requested) and removed 43 (50 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.45 2.42 NCS extension: 151 residues added (240 deleted due to clashes), 4556 seeds are put forward Round 1: 488 peptides, 13 chains. Longest chain 143 peptides. Score 0.929 Round 2: 495 peptides, 11 chains. Longest chain 154 peptides. Score 0.937 Round 3: 488 peptides, 19 chains. Longest chain 58 peptides. Score 0.911 Round 4: 494 peptides, 13 chains. Longest chain 155 peptides. Score 0.932 Round 5: 488 peptides, 18 chains. Longest chain 86 peptides. Score 0.914 Taking the results from Round 2 Chains 16, Residues 484, Estimated correctness of the model 99.3 % 11 chains (464 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 92 A and 98 A Built loop between residues 160 A and 164 A Built loop between residues 179 A and 183 A Built loop between residues 207 A and 210 A Built loop between residues 160 B and 166 B Built loop between residues 207 B and 211 B Built loop between residues 230 B and 233 B Built loop between residues 251 B and 254 B 5 chains (503 residues) following loop building 3 chains (489 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4501 restraints for refining 4487 atoms. 339 conditional restraints added. Observations/parameters ratio is 1.49 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2226 (Rfree = 0.000) for 4487 atoms. Found 51 (51 requested) and removed 64 (51 requested) atoms. Cycle 32: After refmac, R = 0.2085 (Rfree = 0.000) for 4468 atoms. Found 51 (51 requested) and removed 51 (51 requested) atoms. Cycle 33: After refmac, R = 0.2027 (Rfree = 0.000) for 4466 atoms. Found 51 (51 requested) and removed 51 (51 requested) atoms. Cycle 34: After refmac, R = 0.1994 (Rfree = 0.000) for 4464 atoms. Found 51 (51 requested) and removed 54 (51 requested) atoms. Cycle 35: After refmac, R = 0.2000 (Rfree = 0.000) for 4460 atoms. Found 51 (51 requested) and removed 51 (51 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.45 2.42 NCS extension: 167 residues added (215 deleted due to clashes), 4634 seeds are put forward Round 1: 478 peptides, 17 chains. Longest chain 114 peptides. Score 0.913 Round 2: 485 peptides, 15 chains. Longest chain 129 peptides. Score 0.922 Round 3: 489 peptides, 20 chains. Longest chain 64 peptides. Score 0.909 Round 4: 492 peptides, 14 chains. Longest chain 139 peptides. Score 0.928 Round 5: 482 peptides, 19 chains. Longest chain 157 peptides. Score 0.908 Taking the results from Round 4 Chains 15, Residues 478, Estimated correctness of the model 99.1 % 9 chains (450 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 159 A and 165 A Built loop between residues 208 A and 211 A Built loop between residues 232 A and 235 A Built loop between residues 42 B and 50 B Built loop between residues 207 B and 211 B Built loop between residues 251 B and 259 B 6 chains (497 residues) following loop building 3 chains (476 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4628 restraints for refining 4443 atoms. 552 conditional restraints added. Observations/parameters ratio is 1.50 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2204 (Rfree = 0.000) for 4443 atoms. Found 51 (51 requested) and removed 59 (51 requested) atoms. Cycle 37: After refmac, R = 0.2062 (Rfree = 0.000) for 4431 atoms. Found 50 (50 requested) and removed 50 (50 requested) atoms. Cycle 38: After refmac, R = 0.2024 (Rfree = 0.000) for 4430 atoms. Found 50 (50 requested) and removed 50 (50 requested) atoms. Cycle 39: After refmac, R = 0.2015 (Rfree = 0.000) for 4429 atoms. Found 50 (50 requested) and removed 51 (50 requested) atoms. Cycle 40: After refmac, R = 0.2007 (Rfree = 0.000) for 4427 atoms. Found 50 (50 requested) and removed 51 (50 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.45 2.42 NCS extension: 136 residues added (242 deleted due to clashes), 4564 seeds are put forward Round 1: 483 peptides, 15 chains. Longest chain 97 peptides. Score 0.921 Round 2: 475 peptides, 17 chains. Longest chain 98 peptides. Score 0.911 Round 3: 484 peptides, 17 chains. Longest chain 85 peptides. Score 0.916 Round 4: 477 peptides, 19 chains. Longest chain 71 peptides. Score 0.906 Round 5: 474 peptides, 20 chains. Longest chain 108 peptides. Score 0.901 Taking the results from Round 1 Chains 15, Residues 468, Estimated correctness of the model 98.9 % 12 chains (453 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 35 A and 39 A Built loop between residues 61 A and 64 A Built loop between residues 159 A and 165 A Built loop between residues 207 A and 210 A Built loop between residues 226 A and 229 A Built loop between residues 30 B and 39 B Built loop between residues 128 B and 131 B Built loop between residues 158 B and 163 B Built loop between residues 207 B and 211 B Built loop between residues 247 B and 250 B 4 chains (498 residues) following loop building 2 chains (486 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4620 restraints for refining 4489 atoms. 492 conditional restraints added. Observations/parameters ratio is 1.49 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2221 (Rfree = 0.000) for 4489 atoms. Found 51 (51 requested) and removed 57 (51 requested) atoms. Cycle 42: After refmac, R = 0.2103 (Rfree = 0.000) for 4481 atoms. Found 47 (51 requested) and removed 52 (51 requested) atoms. Cycle 43: After refmac, R = 0.2038 (Rfree = 0.000) for 4473 atoms. Found 39 (51 requested) and removed 51 (51 requested) atoms. Cycle 44: After refmac, R = 0.2008 (Rfree = 0.000) for 4459 atoms. Found 50 (51 requested) and removed 51 (51 requested) atoms. Cycle 45: After refmac, R = 0.1975 (Rfree = 0.000) for 4457 atoms. Found 50 (51 requested) and removed 55 (51 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.45 2.42 NCS extension: 154 residues added (106 deleted due to clashes), 4613 seeds are put forward Round 1: 484 peptides, 13 chains. Longest chain 121 peptides. Score 0.928 Round 2: 480 peptides, 17 chains. Longest chain 84 peptides. Score 0.914 Round 3: 483 peptides, 18 chains. Longest chain 144 peptides. Score 0.912 Round 4: 483 peptides, 17 chains. Longest chain 72 peptides. Score 0.915 Round 5: 471 peptides, 20 chains. Longest chain 154 peptides. Score 0.899 Taking the results from Round 1 Last building cycle: Chain fragments will be rearranged Chains 14, Residues 471, Estimated correctness of the model 99.1 % 10 chains (450 residues) have been docked in sequence Sequence coverage is 95 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 36 A and 40 A Built loop between residues 159 A and 165 A Built loop between residues 207 A and 210 A Built loop between residues 226 A and 229 A Built loop between residues 29 B and 33 B Built loop between residues 207 B and 211 B Built loop between residues 247 B and 250 B 7 chains (491 residues) following loop building 3 chains (470 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 26715 reflections ( 99.16 % complete ) and 4028 restraints for refining 3914 atoms. Observations/parameters ratio is 1.71 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2668 (Rfree = 0.000) for 3914 atoms. Found 34 (45 requested) and removed 0 (45 requested) atoms. Cycle 47: After refmac, R = 0.2513 (Rfree = 0.000) for 3914 atoms. Found 19 (45 requested) and removed 1 (45 requested) atoms. Cycle 48: After refmac, R = 0.2436 (Rfree = 0.000) for 3914 atoms. Found 12 (45 requested) and removed 2 (45 requested) atoms. Cycle 49: After refmac, R = 0.2403 (Rfree = 0.000) for 3914 atoms. Found 9 (45 requested) and removed 2 (45 requested) atoms. Writing output files ... Normal termination of warpNtrace Tue 25 Dec 20:57:01 GMT 2018 Job finished. TimeTaking 89.07 Used memory is bytes: 16929128