Sun 23 Dec 23:51:51 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 2it9-1.9-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2it9-1.9-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2it9-1.9-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2it9-1.9-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/2it9-1.9-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2it9-1.9-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 ============================================================ Sun 23 Dec 23:51:55 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/2it9-1.9-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2it9-1.9-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 556 and 0 Target number of residues in the AU: 556 Target solvent content: 0.4999 Checking the provided sequence file Detected sequence length: 127 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 4 Adjusted target number of residues: 508 Adjusted target solvent content: 0.54 Input MTZ file: 2it9-1.9-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: 19 Cell parameters: 59.723 81.014 124.347 90.000 90.000 90.000 Input sequence file: 2it9-1.9-parrot-mrncs.fasta_lf Building free atoms model in initial map for 4064 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: 67.879 1.900 Wilson plot Bfac: 23.36 48134 reflections ( 99.64 % complete ) and 0 restraints for refining 4515 atoms. Observations/parameters ratio is 2.67 ------------------------------------------------------ Starting model: R = 0.3451 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2950 (Rfree = 0.000) for 4515 atoms. Found 161 (179 requested) and removed 102 (89 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.05 1.94 NCS extension: 0 residues added, 4574 seeds are put forward Round 1: 382 peptides, 40 chains. Longest chain 21 peptides. Score 0.704 Round 2: 427 peptides, 28 chains. Longest chain 50 peptides. Score 0.829 Round 3: 439 peptides, 16 chains. Longest chain 69 peptides. Score 0.890 Round 4: 440 peptides, 17 chains. Longest chain 70 peptides. Score 0.887 Round 5: 439 peptides, 16 chains. Longest chain 69 peptides. Score 0.890 Taking the results from Round 5 Chains 20, Residues 423, Estimated correctness of the model 98.9 % 10 chains (314 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 12 C and 21 C 19 chains (431 residues) following loop building 9 chains (322 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 5204 restraints for refining 4147 atoms. 2069 conditional restraints added. Observations/parameters ratio is 2.90 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3018 (Rfree = 0.000) for 4147 atoms. Found 111 (164 requested) and removed 91 (82 requested) atoms. Cycle 2: After refmac, R = 0.2618 (Rfree = 0.000) for 4163 atoms. Found 134 (162 requested) and removed 52 (82 requested) atoms. Cycle 3: After refmac, R = 0.2405 (Rfree = 0.000) for 4230 atoms. Found 99 (165 requested) and removed 29 (84 requested) atoms. Cycle 4: After refmac, R = 0.2256 (Rfree = 0.000) for 4289 atoms. Found 90 (167 requested) and removed 18 (85 requested) atoms. Cycle 5: After refmac, R = 0.2156 (Rfree = 0.000) for 4357 atoms. Found 63 (169 requested) and removed 17 (86 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.00 1.90 NCS extension: 12 residues added (29 deleted due to clashes), 4423 seeds are put forward Round 1: 445 peptides, 19 chains. Longest chain 71 peptides. Score 0.882 Round 2: 456 peptides, 13 chains. Longest chain 59 peptides. Score 0.911 Round 3: 462 peptides, 10 chains. Longest chain 120 peptides. Score 0.923 Round 4: 458 peptides, 12 chains. Longest chain 76 peptides. Score 0.915 Round 5: 459 peptides, 16 chains. Longest chain 73 peptides. Score 0.902 Taking the results from Round 3 Chains 13, Residues 452, Estimated correctness of the model 99.4 % 9 chains (435 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 15 A and 21 A Built loop between residues 55 A and 58 A Built loop between residues 12 C and 18 C Built loop between residues 71 C and 75 C Built loop between residues 93 D and 100 D 6 chains (468 residues) following loop building 4 chains (456 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4504 restraints for refining 4480 atoms. 640 conditional restraints added. Observations/parameters ratio is 2.69 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2341 (Rfree = 0.000) for 4480 atoms. Found 131 (173 requested) and removed 93 (88 requested) atoms. Cycle 7: After refmac, R = 0.2156 (Rfree = 0.000) for 4512 atoms. Found 109 (172 requested) and removed 74 (89 requested) atoms. Cycle 8: After refmac, R = 0.2055 (Rfree = 0.000) for 4541 atoms. Found 87 (169 requested) and removed 43 (90 requested) atoms. Failed to save intermediate PDB Cycle 9: After refmac, R = 0.1995 (Rfree = 0.000) for 4582 atoms. Found 90 (170 requested) and removed 44 (90 requested) atoms. Cycle 10: After refmac, R = 0.1966 (Rfree = 0.000) for 4622 atoms. Found 81 (172 requested) and removed 58 (91 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.00 1.90 NCS extension: 37 residues added (90 deleted due to clashes), 4689 seeds are put forward Round 1: 460 peptides, 12 chains. Longest chain 102 peptides. Score 0.916 Round 2: 460 peptides, 15 chains. Longest chain 74 peptides. Score 0.906 Round 3: 465 peptides, 9 chains. Longest chain 91 peptides. Score 0.928 Round 4: 463 peptides, 12 chains. Longest chain 91 peptides. Score 0.917 Round 5: 462 peptides, 12 chains. Longest chain 72 peptides. Score 0.917 Taking the results from Round 3 Chains 12, Residues 456, Estimated correctness of the model 99.5 % 9 chains (451 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 93 A and 99 A Built loop between residues 15 C and 20 C Built loop between residues 55 C and 58 C Built loop between residues 71 B and 75 B Built loop between residues 70 D and 76 D 5 chains (471 residues) following loop building 5 chains (471 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4405 restraints for refining 4571 atoms. 472 conditional restraints added. Observations/parameters ratio is 2.63 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2203 (Rfree = 0.000) for 4571 atoms. Found 136 (167 requested) and removed 93 (90 requested) atoms. Cycle 12: After refmac, R = 0.2054 (Rfree = 0.000) for 4607 atoms. Found 85 (164 requested) and removed 68 (91 requested) atoms. Cycle 13: After refmac, R = 0.1959 (Rfree = 0.000) for 4623 atoms. Found 113 (161 requested) and removed 37 (91 requested) atoms. Cycle 14: After refmac, R = 0.1920 (Rfree = 0.000) for 4693 atoms. Found 70 (164 requested) and removed 68 (93 requested) atoms. Cycle 15: After refmac, R = 0.1884 (Rfree = 0.000) for 4688 atoms. Found 104 (160 requested) and removed 47 (93 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.99 1.89 NCS extension: 25 residues added (57 deleted due to clashes), 4775 seeds are put forward Round 1: 461 peptides, 13 chains. Longest chain 72 peptides. Score 0.913 Round 2: 463 peptides, 11 chains. Longest chain 91 peptides. Score 0.920 Round 3: 462 peptides, 13 chains. Longest chain 74 peptides. Score 0.914 Round 4: 466 peptides, 11 chains. Longest chain 78 peptides. Score 0.922 Round 5: 467 peptides, 9 chains. Longest chain 100 peptides. Score 0.928 Taking the results from Round 5 Chains 12, Residues 458, Estimated correctness of the model 99.5 % 9 chains (454 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 16 A and 22 A Built loop between residues 71 C and 74 C Built loop between residues 108 C and 111 C Built loop between residues 73 B and 78 B Built loop between residues 92 D and 99 D 5 chains (474 residues) following loop building 4 chains (473 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4398 restraints for refining 4571 atoms. 443 conditional restraints added. Observations/parameters ratio is 2.63 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2169 (Rfree = 0.000) for 4571 atoms. Found 156 (156 requested) and removed 96 (90 requested) atoms. Cycle 17: After refmac, R = 0.2014 (Rfree = 0.000) for 4629 atoms. Found 110 (154 requested) and removed 53 (91 requested) atoms. Cycle 18: After refmac, R = 0.1943 (Rfree = 0.000) for 4674 atoms. Found 80 (155 requested) and removed 58 (92 requested) atoms. Cycle 19: After refmac, R = 0.1889 (Rfree = 0.000) for 4695 atoms. Found 92 (153 requested) and removed 38 (93 requested) atoms. Cycle 20: After refmac, R = 0.1864 (Rfree = 0.000) for 4743 atoms. Found 78 (154 requested) and removed 70 (94 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.00 1.90 NCS extension: 18 residues added (91 deleted due to clashes), 4778 seeds are put forward Round 1: 459 peptides, 11 chains. Longest chain 73 peptides. Score 0.919 Round 2: 459 peptides, 14 chains. Longest chain 71 peptides. Score 0.909 Round 3: 457 peptides, 14 chains. Longest chain 73 peptides. Score 0.908 Round 4: 461 peptides, 13 chains. Longest chain 73 peptides. Score 0.913 Round 5: 458 peptides, 15 chains. Longest chain 54 peptides. Score 0.905 Taking the results from Round 1 Chains 15, Residues 448, Estimated correctness of the model 99.4 % 11 chains (442 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 73 A and 77 A Built loop between residues 92 A and 99 A Built loop between residues 15 C and 22 C Built loop between residues 71 C and 75 C Built loop between residues 16 B and 21 B Built loop between residues 70 B and 75 B Built loop between residues 70 D and 76 D 5 chains (474 residues) following loop building 4 chains (473 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4446 restraints for refining 4600 atoms. 491 conditional restraints added. Observations/parameters ratio is 2.62 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2148 (Rfree = 0.000) for 4600 atoms. Found 146 (146 requested) and removed 98 (91 requested) atoms. Cycle 22: After refmac, R = 0.2002 (Rfree = 0.000) for 4643 atoms. Found 116 (144 requested) and removed 65 (92 requested) atoms. Cycle 23: After refmac, R = 0.1927 (Rfree = 0.000) for 4691 atoms. Found 99 (141 requested) and removed 64 (93 requested) atoms. Cycle 24: After refmac, R = 0.1892 (Rfree = 0.000) for 4721 atoms. Found 99 (138 requested) and removed 77 (93 requested) atoms. Cycle 25: After refmac, R = 0.1867 (Rfree = 0.000) for 4737 atoms. Found 96 (135 requested) and removed 65 (94 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.99 1.89 NCS extension: 11 residues added (64 deleted due to clashes), 4786 seeds are put forward Round 1: 462 peptides, 12 chains. Longest chain 73 peptides. Score 0.917 Round 2: 462 peptides, 12 chains. Longest chain 73 peptides. Score 0.917 Round 3: 463 peptides, 12 chains. Longest chain 76 peptides. Score 0.917 Round 4: 465 peptides, 12 chains. Longest chain 106 peptides. Score 0.918 Round 5: 459 peptides, 14 chains. Longest chain 75 peptides. Score 0.909 Taking the results from Round 4 Chains 17, Residues 453, Estimated correctness of the model 99.4 % 12 chains (446 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 72 A and 76 A Built loop between residues 93 A and 99 A Built loop between residues 107 A and 110 A Built loop between residues 15 C and 20 C Built loop between residues 56 C and 59 C Built loop between residues 79 C and 82 C Built loop between residues 108 B and 111 B Built loop between residues 70 D and 76 D 6 chains (473 residues) following loop building 4 chains (471 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4454 restraints for refining 4616 atoms. 512 conditional restraints added. Observations/parameters ratio is 2.61 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2153 (Rfree = 0.000) for 4616 atoms. Found 128 (128 requested) and removed 97 (91 requested) atoms. Cycle 27: After refmac, R = 0.2001 (Rfree = 0.000) for 4640 atoms. Found 110 (125 requested) and removed 61 (92 requested) atoms. Cycle 28: After refmac, R = 0.1924 (Rfree = 0.000) for 4682 atoms. Found 95 (122 requested) and removed 56 (92 requested) atoms. Cycle 29: After refmac, R = 0.1878 (Rfree = 0.000) for 4716 atoms. Found 87 (120 requested) and removed 68 (93 requested) atoms. Cycle 30: After refmac, R = 0.1851 (Rfree = 0.000) for 4728 atoms. Found 94 (116 requested) and removed 64 (93 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.00 1.90 NCS extension: 9 residues added (66 deleted due to clashes), 4775 seeds are put forward Round 1: 459 peptides, 12 chains. Longest chain 72 peptides. Score 0.915 Round 2: 459 peptides, 12 chains. Longest chain 72 peptides. Score 0.915 Round 3: 460 peptides, 14 chains. Longest chain 72 peptides. Score 0.909 Round 4: 459 peptides, 14 chains. Longest chain 72 peptides. Score 0.909 Round 5: 463 peptides, 11 chains. Longest chain 72 peptides. Score 0.920 Taking the results from Round 5 Chains 15, Residues 452, Estimated correctness of the model 99.4 % 11 chains (446 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 72 A and 76 A Built loop between residues 93 A and 99 A Built loop between residues 107 A and 110 A Built loop between residues 16 C and 21 C Built loop between residues 55 C and 58 C Built loop between residues 71 B and 75 B Built loop between residues 71 D and 76 D 6 chains (472 residues) following loop building 4 chains (469 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4471 restraints for refining 4599 atoms. 539 conditional restraints added. Observations/parameters ratio is 2.62 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2157 (Rfree = 0.000) for 4599 atoms. Found 109 (109 requested) and removed 95 (91 requested) atoms. Cycle 32: After refmac, R = 0.1999 (Rfree = 0.000) for 4610 atoms. Found 106 (106 requested) and removed 60 (91 requested) atoms. Cycle 33: After refmac, R = 0.1952 (Rfree = 0.000) for 4652 atoms. Found 90 (103 requested) and removed 59 (92 requested) atoms. Cycle 34: After refmac, R = 0.1897 (Rfree = 0.000) for 4680 atoms. Found 99 (100 requested) and removed 54 (92 requested) atoms. Cycle 35: After refmac, R = 0.1874 (Rfree = 0.000) for 4723 atoms. Found 87 (97 requested) and removed 58 (93 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.00 1.90 NCS extension: 9 residues added (66 deleted due to clashes), 4770 seeds are put forward Round 1: 462 peptides, 12 chains. Longest chain 71 peptides. Score 0.917 Round 2: 463 peptides, 11 chains. Longest chain 79 peptides. Score 0.920 Round 3: 463 peptides, 11 chains. Longest chain 72 peptides. Score 0.920 Round 4: 467 peptides, 11 chains. Longest chain 72 peptides. Score 0.922 Round 5: 466 peptides, 12 chains. Longest chain 72 peptides. Score 0.919 Taking the results from Round 4 Chains 13, Residues 456, Estimated correctness of the model 99.4 % 9 chains (435 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 71 A and 76 A Built loop between residues 74 C and 77 C Built loop between residues 73 B and 82 B Built loop between residues 93 B and 99 B Built loop between residues 71 D and 74 D 6 chains (471 residues) following loop building 4 chains (456 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4592 restraints for refining 4595 atoms. 727 conditional restraints added. Observations/parameters ratio is 2.62 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2144 (Rfree = 0.000) for 4595 atoms. Found 91 (91 requested) and removed 100 (91 requested) atoms. Cycle 37: After refmac, R = 0.1989 (Rfree = 0.000) for 4583 atoms. Found 90 (90 requested) and removed 46 (90 requested) atoms. Cycle 38: After refmac, R = 0.1923 (Rfree = 0.000) for 4627 atoms. Found 83 (91 requested) and removed 34 (91 requested) atoms. Cycle 39: After refmac, R = 0.1890 (Rfree = 0.000) for 4671 atoms. Found 81 (92 requested) and removed 57 (92 requested) atoms. Cycle 40: After refmac, R = 0.1855 (Rfree = 0.000) for 4689 atoms. Found 93 (93 requested) and removed 66 (93 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.00 1.90 NCS extension: 10 residues added (54 deleted due to clashes), 4731 seeds are put forward Round 1: 460 peptides, 11 chains. Longest chain 101 peptides. Score 0.919 Round 2: 464 peptides, 10 chains. Longest chain 101 peptides. Score 0.924 Round 3: 461 peptides, 12 chains. Longest chain 72 peptides. Score 0.916 Round 4: 464 peptides, 11 chains. Longest chain 74 peptides. Score 0.921 Round 5: 464 peptides, 12 chains. Longest chain 72 peptides. Score 0.918 Taking the results from Round 2 Chains 14, Residues 454, Estimated correctness of the model 99.5 % 10 chains (447 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 13 A and 22 A Built loop between residues 73 C and 77 C Built loop between residues 93 C and 100 C Built loop between residues 107 C and 110 C Built loop between residues 71 B and 76 B Built loop between residues 71 D and 75 D 5 chains (474 residues) following loop building 5 chains (474 residues) in sequence following loop building ------------------------------------------------------ 48134 reflections ( 99.64 % complete ) and 4427 restraints for refining 4599 atoms. 472 conditional restraints added. Observations/parameters ratio is 2.62 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2139 (Rfree = 0.000) for 4599 atoms. Found 91 (91 requested) and removed 98 (91 requested) atoms. Cycle 42: After refmac, R = 0.1991 (Rfree = 0.000) for 4584 atoms. Found 91 (91 requested) and removed 45 (91 requested) atoms. Cycle 43: After refmac, R = 0.1910 (Rfree = 0.000) for 4627 atoms. Found 83 (91 requested) and removed 33 (91 requested) atoms. Cycle 44: After refmac, R = 0.1860 (Rfree = 0.000) for 4675 atoms. Found 71 (92 requested) and removed 45 (92 requested) atoms. Cycle 45: After refmac, R = 0.1835 (Rfree = 0.000) for 4697 atoms. Found 87 (93 requested) and removed 46 (93 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.99 1.89 NCS extension: 5 residues added (21 deleted due to clashes), 4746 seeds are put forward Round 1: 457 peptides, 13 chains. Longest chain 72 peptides. Score 0.911 Round 2: 463 peptides, 11 chains. Longest chain 73 peptides. Score 0.920 Round 3: 461 peptides, 15 chains. Longest chain 72 peptides. Score 0.906 Round 4: 461 peptides, 13 chains. Longest chain 72 peptides. Score 0.913 Round 5: 461 peptides, 16 chains. Longest chain 72 peptides. Score 0.903 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 16, Residues 452, Estimated correctness of the model 99.4 % 10 chains (439 residues) have been docked in sequence Sequence coverage is 96 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 71 A and 76 A Built loop between residues 93 A and 99 A Built loop between residues 15 C and 22 C Built loop between residues 71 C and 82 C Built loop between residues 71 B and 75 B Built loop between residues 70 D and 76 D 6 chains (474 residues) following loop building 4 chains (472 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 48134 reflections ( 99.64 % complete ) and 3950 restraints for refining 3868 atoms. Observations/parameters ratio is 3.11 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2733 (Rfree = 0.000) for 3868 atoms. Found 75 (76 requested) and removed 0 (76 requested) atoms. Cycle 47: After refmac, R = 0.2513 (Rfree = 0.000) for 3868 atoms. Found 38 (78 requested) and removed 0 (78 requested) atoms. Cycle 48: After refmac, R = 0.2364 (Rfree = 0.000) for 3868 atoms. Found 24 (78 requested) and removed 5 (78 requested) atoms. Cycle 49: After refmac, R = 0.2298 (Rfree = 0.000) for 3868 atoms. TimeTaking 60.18