Mon 24 Dec 00:26:54 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 2fg0-3.2-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2fg0-3.2-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2fg0-3.2-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2fg0-3.2-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/2fg0-3.2-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2fg0-3.2-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 00:26:59 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/2fg0-3.2-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2fg0-3.2-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 544 and 0 Target number of residues in the AU: 544 Target solvent content: 0.6130 Checking the provided sequence file Detected sequence length: 246 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 492 Adjusted target solvent content: 0.65 Input MTZ file: 2fg0-3.2-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: 92 Cell parameters: 124.890 124.890 97.540 90.000 90.000 90.000 Input sequence file: 2fg0-3.2-parrot-mrncs.fasta_lf Building free atoms model in initial map for 3936 target number of atoms Had to go as low as 0.70 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: 88.311 3.200 Wilson plot Bfac: 58.06 13203 reflections ( 99.78 % complete ) and 0 restraints for refining 4355 atoms. Observations/parameters ratio is 0.76 ------------------------------------------------------ Starting model: R = 0.2866 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2553 (Rfree = 0.000) for 4355 atoms. Found 39 (39 requested) and removed 28 (19 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 3.07 2.50 Search for helices and strands: 0 residues in 0 chains, 4446 seeds are put forward NCS extension: 0 residues added, 4446 seeds are put forward Round 1: 322 peptides, 37 chains. Longest chain 23 peptides. Score 0.561 Round 2: 350 peptides, 32 chains. Longest chain 26 peptides. Score 0.643 Round 3: 363 peptides, 31 chains. Longest chain 33 peptides. Score 0.669 Round 4: 374 peptides, 26 chains. Longest chain 42 peptides. Score 0.716 Round 5: 362 peptides, 30 chains. Longest chain 40 peptides. Score 0.674 Taking the results from Round 4 Chains 29, Residues 348, Estimated correctness of the model 68.5 % 10 chains (220 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 230 B and 234 B 27 chains (350 residues) following loop building 9 chains (223 residues) in sequence following loop building ------------------------------------------------------ 13203 reflections ( 99.78 % complete ) and 5854 restraints for refining 3801 atoms. 3626 conditional restraints added. Observations/parameters ratio is 0.87 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2702 (Rfree = 0.000) for 3801 atoms. Found 34 (34 requested) and removed 45 (17 requested) atoms. Cycle 2: After refmac, R = 0.2487 (Rfree = 0.000) for 3707 atoms. Found 33 (33 requested) and removed 24 (17 requested) atoms. Cycle 3: After refmac, R = 0.2378 (Rfree = 0.000) for 3681 atoms. Found 31 (32 requested) and removed 26 (16 requested) atoms. Cycle 4: After refmac, R = 0.2286 (Rfree = 0.000) for 3663 atoms. Found 24 (31 requested) and removed 20 (16 requested) atoms. Cycle 5: After refmac, R = 0.2225 (Rfree = 0.000) for 3659 atoms. Found 17 (29 requested) and removed 19 (16 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.10 2.52 Search for helices and strands: 0 residues in 0 chains, 3772 seeds are put forward NCS extension: 13 residues added (20 deleted due to clashes), 3785 seeds are put forward Round 1: 366 peptides, 27 chains. Longest chain 36 peptides. Score 0.700 Round 2: 379 peptides, 22 chains. Longest chain 51 peptides. Score 0.746 Round 3: 377 peptides, 26 chains. Longest chain 44 peptides. Score 0.720 Round 4: 380 peptides, 25 chains. Longest chain 43 peptides. Score 0.729 Round 5: 384 peptides, 26 chains. Longest chain 38 peptides. Score 0.728 Taking the results from Round 2 Chains 29, Residues 357, Estimated correctness of the model 74.3 % 9 chains (228 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 161 A and 170 A Built loop between residues 202 A and 211 A Built loop between residues 110 B and 116 B Built loop between residues 182 B and 186 B Built loop between residues 201 B and 211 B 20 chains (381 residues) following loop building 4 chains (261 residues) in sequence following loop building ------------------------------------------------------ 13203 reflections ( 99.78 % complete ) and 4925 restraints for refining 3593 atoms. 2450 conditional restraints added. Observations/parameters ratio is 0.92 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2721 (Rfree = 0.000) for 3593 atoms. Found 29 (29 requested) and removed 36 (16 requested) atoms. Cycle 7: After refmac, R = 0.2436 (Rfree = 0.000) for 3571 atoms. Found 28 (28 requested) and removed 28 (16 requested) atoms. Cycle 8: After refmac, R = 0.2371 (Rfree = 0.000) for 3558 atoms. Found 28 (28 requested) and removed 18 (16 requested) atoms. Cycle 9: After refmac, R = 0.2278 (Rfree = 0.000) for 3554 atoms. Found 27 (27 requested) and removed 25 (16 requested) atoms. Cycle 10: After refmac, R = 0.2174 (Rfree = 0.000) for 3537 atoms. Found 25 (25 requested) and removed 20 (15 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 3.13 2.55 Search for helices and strands: 0 residues in 0 chains, 3656 seeds are put forward NCS extension: 99 residues added (31 deleted due to clashes), 3755 seeds are put forward Round 1: 389 peptides, 21 chains. Longest chain 62 peptides. Score 0.762 Round 2: 401 peptides, 22 chains. Longest chain 50 peptides. Score 0.769 Round 3: 394 peptides, 22 chains. Longest chain 50 peptides. Score 0.762 Round 4: 399 peptides, 18 chains. Longest chain 45 peptides. Score 0.789 Round 5: 400 peptides, 21 chains. Longest chain 51 peptides. Score 0.774 Taking the results from Round 4 Chains 22, Residues 381, Estimated correctness of the model 81.7 % 10 chains (261 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 182 B and 185 B 20 chains (381 residues) following loop building 9 chains (263 residues) in sequence following loop building ------------------------------------------------------ 13203 reflections ( 99.78 % complete ) and 4933 restraints for refining 3593 atoms. 2453 conditional restraints added. Observations/parameters ratio is 0.92 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2511 (Rfree = 0.000) for 3593 atoms. Found 26 (26 requested) and removed 39 (16 requested) atoms. Cycle 12: After refmac, R = 0.2265 (Rfree = 0.000) for 3563 atoms. Found 25 (25 requested) and removed 24 (16 requested) atoms. Cycle 13: After refmac, R = 0.2213 (Rfree = 0.000) for 3548 atoms. Found 23 (24 requested) and removed 19 (15 requested) atoms. Cycle 14: After refmac, R = 0.2263 (Rfree = 0.000) for 3539 atoms. Found 23 (23 requested) and removed 18 (15 requested) atoms. Cycle 15: After refmac, R = 0.2268 (Rfree = 0.000) for 3536 atoms. Found 22 (22 requested) and removed 20 (15 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 3.08 2.51 Search for helices and strands: 0 residues in 0 chains, 3641 seeds are put forward NCS extension: 6 residues added (19 deleted due to clashes), 3647 seeds are put forward Round 1: 387 peptides, 26 chains. Longest chain 45 peptides. Score 0.731 Round 2: 394 peptides, 17 chains. Longest chain 68 peptides. Score 0.789 Round 3: 397 peptides, 21 chains. Longest chain 51 peptides. Score 0.771 Round 4: 400 peptides, 20 chains. Longest chain 51 peptides. Score 0.779 Round 5: 382 peptides, 24 chains. Longest chain 42 peptides. Score 0.737 Taking the results from Round 2 Chains 19, Residues 377, Estimated correctness of the model 81.7 % 10 chains (290 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 109 A and 115 A Built loop between residues 148 A and 151 A 16 chains (383 residues) following loop building 8 chains (297 residues) in sequence following loop building ------------------------------------------------------ 13203 reflections ( 99.78 % complete ) and 4751 restraints for refining 3593 atoms. 2058 conditional restraints added. Observations/parameters ratio is 0.92 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2321 (Rfree = 0.000) for 3593 atoms. Found 22 (22 requested) and removed 38 (16 requested) atoms. Cycle 17: After refmac, R = 0.2227 (Rfree = 0.000) for 3556 atoms. Found 22 (22 requested) and removed 23 (16 requested) atoms. Cycle 18: After refmac, R = 0.2165 (Rfree = 0.000) for 3549 atoms. Found 20 (20 requested) and removed 26 (15 requested) atoms. Cycle 19: After refmac, R = 0.1983 (Rfree = 0.000) for 3537 atoms. Found 20 (20 requested) and removed 21 (15 requested) atoms. Cycle 20: After refmac, R = 0.1932 (Rfree = 0.000) for 3530 atoms. Found 11 (19 requested) and removed 18 (15 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.08 2.51 Search for helices and strands: 0 residues in 0 chains, 3590 seeds are put forward NCS extension: 26 residues added (42 deleted due to clashes), 3616 seeds are put forward Round 1: 380 peptides, 26 chains. Longest chain 47 peptides. Score 0.723 Round 2: 377 peptides, 21 chains. Longest chain 37 peptides. Score 0.749 Round 3: 370 peptides, 26 chains. Longest chain 35 peptides. Score 0.711 Round 4: 378 peptides, 24 chains. Longest chain 58 peptides. Score 0.733 Round 5: 383 peptides, 28 chains. Longest chain 52 peptides. Score 0.715 Taking the results from Round 2 Chains 24, Residues 356, Estimated correctness of the model 74.9 % 14 chains (293 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 156 A and 159 A Built loop between residues 192 A and 200 A Built loop between residues 227 A and 230 A Built loop between residues 109 B and 115 B Built loop between residues 147 B and 152 B Built loop between residues 199 B and 202 B Built loop between residues 221 B and 227 B 16 chains (380 residues) following loop building 7 chains (320 residues) in sequence following loop building ------------------------------------------------------ 13203 reflections ( 99.78 % complete ) and 4607 restraints for refining 3593 atoms. 1838 conditional restraints added. Observations/parameters ratio is 0.92 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2271 (Rfree = 0.000) for 3593 atoms. Found 19 (19 requested) and removed 36 (16 requested) atoms. Cycle 22: After refmac, R = 0.2146 (Rfree = 0.000) for 3558 atoms. Found 19 (19 requested) and removed 28 (16 requested) atoms. Cycle 23: After refmac, R = 0.2066 (Rfree = 0.000) for 3545 atoms. Found 17 (17 requested) and removed 21 (15 requested) atoms. Cycle 24: After refmac, R = 0.2002 (Rfree = 0.000) for 3529 atoms. Found 17 (17 requested) and removed 22 (15 requested) atoms. Cycle 25: After refmac, R = 0.1950 (Rfree = 0.000) for 3523 atoms. Found 16 (16 requested) and removed 20 (15 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.07 2.50 Search for helices and strands: 0 residues in 0 chains, 3619 seeds are put forward NCS extension: 44 residues added (103 deleted due to clashes), 3663 seeds are put forward Round 1: 386 peptides, 24 chains. Longest chain 38 peptides. Score 0.742 Round 2: 401 peptides, 22 chains. Longest chain 50 peptides. Score 0.769 Round 3: 399 peptides, 20 chains. Longest chain 54 peptides. Score 0.778 Round 4: 394 peptides, 22 chains. Longest chain 51 peptides. Score 0.762 Round 5: 393 peptides, 22 chains. Longest chain 87 peptides. Score 0.761 Taking the results from Round 3 Chains 22, Residues 379, Estimated correctness of the model 79.9 % 11 chains (291 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 192 A and 197 A Built loop between residues 106 B and 114 B Built loop between residues 167 B and 170 B 19 chains (392 residues) following loop building 8 chains (304 residues) in sequence following loop building ------------------------------------------------------ 13203 reflections ( 99.78 % complete ) and 4770 restraints for refining 3593 atoms. 2006 conditional restraints added. Observations/parameters ratio is 0.92 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2412 (Rfree = 0.000) for 3593 atoms. Found 16 (16 requested) and removed 31 (16 requested) atoms. Cycle 27: After refmac, R = 0.2091 (Rfree = 0.000) for 3566 atoms. Found 16 (16 requested) and removed 24 (16 requested) atoms. Cycle 28: After refmac, R = 0.2009 (Rfree = 0.000) for 3549 atoms. Found 15 (15 requested) and removed 22 (15 requested) atoms. Cycle 29: After refmac, R = 0.1915 (Rfree = 0.000) for 3534 atoms. Found 15 (15 requested) and removed 15 (15 requested) atoms. Cycle 30: After refmac, R = 0.1877 (Rfree = 0.000) for 3532 atoms. Found 12 (15 requested) and removed 17 (15 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.11 2.53 Search for helices and strands: 0 residues in 0 chains, 3624 seeds are put forward NCS extension: 23 residues added (29 deleted due to clashes), 3647 seeds are put forward Round 1: 393 peptides, 22 chains. Longest chain 46 peptides. Score 0.761 Round 2: 403 peptides, 23 chains. Longest chain 50 peptides. Score 0.766 Round 3: 400 peptides, 22 chains. Longest chain 58 peptides. Score 0.768 Round 4: 375 peptides, 24 chains. Longest chain 35 peptides. Score 0.729 Round 5: 387 peptides, 23 chains. Longest chain 59 peptides. Score 0.749 Taking the results from Round 3 Chains 26, Residues 378, Estimated correctness of the model 78.2 % 12 chains (270 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 109 A and 114 A Built loop between residues 132 A and 142 A Built loop between residues 148 A and 151 A Built loop between residues 104 B and 107 B Built loop between residues 165 B and 168 B 20 chains (395 residues) following loop building 7 chains (289 residues) in sequence following loop building ------------------------------------------------------ 13203 reflections ( 99.78 % complete ) and 4839 restraints for refining 3593 atoms. 2166 conditional restraints added. Observations/parameters ratio is 0.92 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2666 (Rfree = 0.000) for 3593 atoms. Found 16 (16 requested) and removed 43 (16 requested) atoms. Cycle 32: After refmac, R = 0.2426 (Rfree = 0.000) for 3557 atoms. Found 16 (16 requested) and removed 27 (16 requested) atoms. Cycle 33: After refmac, R = 0.2234 (Rfree = 0.000) for 3538 atoms. Found 15 (15 requested) and removed 19 (15 requested) atoms. Cycle 34: After refmac, R = 0.2177 (Rfree = 0.000) for 3528 atoms. Found 15 (15 requested) and removed 16 (15 requested) atoms. Cycle 35: After refmac, R = 0.2124 (Rfree = 0.000) for 3525 atoms. Found 11 (15 requested) and removed 16 (15 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.11 2.53 Search for helices and strands: 0 residues in 0 chains, 3605 seeds are put forward NCS extension: 118 residues added (94 deleted due to clashes), 3723 seeds are put forward Round 1: 392 peptides, 29 chains. Longest chain 37 peptides. Score 0.719 Round 2: 416 peptides, 18 chains. Longest chain 77 peptides. Score 0.805 Round 3: 392 peptides, 27 chains. Longest chain 40 peptides. Score 0.731 Round 4: 404 peptides, 23 chains. Longest chain 55 peptides. Score 0.767 Round 5: 376 peptides, 27 chains. Longest chain 35 peptides. Score 0.712 Taking the results from Round 2 Chains 22, Residues 398, Estimated correctness of the model 84.2 % 12 chains (348 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 37 A and 41 A Built loop between residues 60 A and 65 A Built loop between residues 114 A and 117 A Built loop between residues 167 A and 170 A Built loop between residues 79 B and 83 B Built loop between residues 105 B and 116 B Built loop between residues 132 B and 141 B Built loop between residues 195 B and 199 B 11 chains (426 residues) following loop building 4 chains (383 residues) in sequence following loop building ------------------------------------------------------ 13203 reflections ( 99.78 % complete ) and 4086 restraints for refining 3690 atoms. 848 conditional restraints added. Observations/parameters ratio is 0.89 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2392 (Rfree = 0.000) for 3690 atoms. Found 16 (16 requested) and removed 47 (16 requested) atoms. Cycle 37: After refmac, R = 0.2107 (Rfree = 0.000) for 3641 atoms. Found 16 (16 requested) and removed 28 (16 requested) atoms. Cycle 38: After refmac, R = 0.2008 (Rfree = 0.000) for 3619 atoms. Found 16 (16 requested) and removed 20 (16 requested) atoms. Cycle 39: After refmac, R = 0.1951 (Rfree = 0.000) for 3605 atoms. Found 16 (16 requested) and removed 20 (16 requested) atoms. Cycle 40: After refmac, R = 0.1932 (Rfree = 0.000) for 3598 atoms. Found 16 (16 requested) and removed 19 (16 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.10 2.52 Search for helices and strands: 0 residues in 0 chains, 3696 seeds are put forward NCS extension: 152 residues added (227 deleted due to clashes), 3848 seeds are put forward Round 1: 381 peptides, 25 chains. Longest chain 36 peptides. Score 0.730 Round 2: 405 peptides, 19 chains. Longest chain 58 peptides. Score 0.789 Round 3: 399 peptides, 20 chains. Longest chain 57 peptides. Score 0.778 Round 4: 390 peptides, 22 chains. Longest chain 56 peptides. Score 0.758 Round 5: 399 peptides, 23 chains. Longest chain 53 peptides. Score 0.762 Taking the results from Round 2 Chains 23, Residues 386, Estimated correctness of the model 81.7 % 13 chains (322 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 61 A and 64 A Built loop between residues 81 A and 84 A Built loop between residues 109 A and 112 A Built loop between residues 147 A and 158 A Built loop between residues 81 B and 86 B Built loop between residues 114 B and 117 B 16 chains (403 residues) following loop building 7 chains (344 residues) in sequence following loop building ------------------------------------------------------ 13203 reflections ( 99.78 % complete ) and 4355 restraints for refining 3593 atoms. 1352 conditional restraints added. Observations/parameters ratio is 0.92 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2321 (Rfree = 0.000) for 3593 atoms. Found 16 (16 requested) and removed 43 (16 requested) atoms. Cycle 42: After refmac, R = 0.2187 (Rfree = 0.000) for 3543 atoms. Found 16 (16 requested) and removed 37 (16 requested) atoms. Cycle 43: After refmac, R = 0.2072 (Rfree = 0.000) for 3511 atoms. Found 15 (15 requested) and removed 30 (15 requested) atoms. Cycle 44: After refmac, R = 0.1920 (Rfree = 0.000) for 3487 atoms. Found 15 (15 requested) and removed 26 (15 requested) atoms. Cycle 45: After refmac, R = 0.1827 (Rfree = 0.000) for 3472 atoms. Found 15 (15 requested) and removed 17 (15 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.10 2.52 Search for helices and strands: 0 residues in 0 chains, 3563 seeds are put forward NCS extension: 6 residues added (14 deleted due to clashes), 3569 seeds are put forward Round 1: 387 peptides, 24 chains. Longest chain 40 peptides. Score 0.743 Round 2: 399 peptides, 18 chains. Longest chain 67 peptides. Score 0.789 Round 3: 394 peptides, 20 chains. Longest chain 51 peptides. Score 0.773 Round 4: 404 peptides, 21 chains. Longest chain 60 peptides. Score 0.778 Round 5: 395 peptides, 19 chains. Longest chain 55 peptides. Score 0.780 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 22, Residues 381, Estimated correctness of the model 81.7 % 11 chains (301 residues) have been docked in sequence Sequence coverage is 78 % Consider running further cycles of model building using 2fg0-3_warpNtrace.pdb as input Building loops using Loopy2018 Built loop between residues 108 A and 117 A Built loop between residues 149 A and 158 A Built loop between residues 80 B and 86 B 17 chains (394 residues) following loop building 8 chains (322 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 13203 reflections ( 99.78 % complete ) and 4666 restraints for refining 3593 atoms. 1797 conditional restraints added. Observations/parameters ratio is 0.92 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2275 (Rfree = 0.000) for 3593 atoms. Found 0 (16 requested) and removed 10 (16 requested) atoms. Cycle 47: After refmac, R = 0.2054 (Rfree = 0.000) for 3570 atoms. Found 0 (16 requested) and removed 1 (16 requested) atoms. Cycle 48: After refmac, R = 0.1958 (Rfree = 0.000) for 3568 atoms. Found 0 (16 requested) and removed 1 (16 requested) atoms. Failed to save intermediate PDB Cycle 49: After refmac, R = 0.1933 (Rfree = 0.000) for 3566 atoms. TimeTaking 50.25