Mon 24 Dec 00:11:46 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 2go7-2.1-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2go7-2.1-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2go7-2.1-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2go7-2.1-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/2go7-2.1-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2go7-2.1-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 00:11:51 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/2go7-2.1-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2go7-2.1-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 1096 and 0 Target number of residues in the AU: 1096 Target solvent content: 0.5165 Checking the provided sequence file Detected sequence length: 207 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 4 Adjusted target number of residues: 828 Adjusted target solvent content: 0.63 Input MTZ file: 2go7-2.1-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: 169 Cell parameters: 155.000 155.000 88.440 90.000 90.000 120.000 Input sequence file: 2go7-2.1-parrot-mrncs.fasta_lf Building free atoms model in initial map for 6624 target number of atoms Had to go as low as 0.90 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: 134.234 2.100 Wilson plot Bfac: 27.04 70518 reflections ( 99.93 % complete ) and 0 restraints for refining 7346 atoms. Observations/parameters ratio is 2.40 ------------------------------------------------------ Starting model: R = 0.3475 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2964 (Rfree = 0.000) for 7346 atoms. Found 218 (218 requested) and removed 109 (109 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.24 1.88 NCS extension: 0 residues added, 7455 seeds are put forward Round 1: 634 peptides, 80 chains. Longest chain 39 peptides. Score 0.583 Round 2: 719 peptides, 48 chains. Longest chain 55 peptides. Score 0.774 Round 3: 748 peptides, 33 chains. Longest chain 69 peptides. Score 0.833 Round 4: 767 peptides, 20 chains. Longest chain 115 peptides. Score 0.873 Round 5: 764 peptides, 25 chains. Longest chain 87 peptides. Score 0.860 Taking the results from Round 4 Chains 23, Residues 747, Estimated correctness of the model 98.1 % 18 chains (715 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 19 A and 26 A Built loop between residues 62 A and 65 A Built loop between residues 86 A and 89 A Built loop between residues 51 C and 54 C Built loop between residues 71 C and 76 C Built loop between residues 37 B and 40 B Built loop between residues 117 B and 120 B Built loop between residues 139 B and 142 B Built loop between residues 187 B and 190 B Built loop between residues 139 D and 142 D 13 chains (773 residues) following loop building 8 chains (741 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7685 restraints for refining 7338 atoms. 1491 conditional restraints added. Observations/parameters ratio is 2.40 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2830 (Rfree = 0.000) for 7338 atoms. Found 218 (218 requested) and removed 123 (109 requested) atoms. Cycle 2: After refmac, R = 0.2550 (Rfree = 0.000) for 7397 atoms. Found 217 (217 requested) and removed 106 (110 requested) atoms. Cycle 3: After refmac, R = 0.2396 (Rfree = 0.000) for 7471 atoms. Found 193 (219 requested) and removed 51 (111 requested) atoms. Cycle 4: After refmac, R = 0.2282 (Rfree = 0.000) for 7581 atoms. Found 158 (221 requested) and removed 55 (113 requested) atoms. Cycle 5: After refmac, R = 0.2188 (Rfree = 0.000) for 7654 atoms. Found 138 (224 requested) and removed 44 (114 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.15 1.80 NCS extension: 14 residues added (58 deleted due to clashes), 7768 seeds are put forward Round 1: 784 peptides, 17 chains. Longest chain 119 peptides. Score 0.885 Round 2: 795 peptides, 11 chains. Longest chain 148 peptides. Score 0.901 Round 3: 784 peptides, 19 chains. Longest chain 137 peptides. Score 0.881 Round 4: 784 peptides, 17 chains. Longest chain 137 peptides. Score 0.885 Round 5: 783 peptides, 19 chains. Longest chain 84 peptides. Score 0.881 Taking the results from Round 2 Chains 12, Residues 784, Estimated correctness of the model 98.8 % 10 chains (775 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 17 A and 23 A Built loop between residues 140 A and 143 A Built loop between residues 67 C and 70 C Built loop between residues 62 B and 65 B Built loop between residues 140 B and 143 B Built loop between residues 151 D and 155 D 5 chains (797 residues) following loop building 4 chains (791 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7271 restraints for refining 7495 atoms. 765 conditional restraints added. Observations/parameters ratio is 2.35 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2381 (Rfree = 0.000) for 7495 atoms. Found 219 (219 requested) and removed 117 (111 requested) atoms. Cycle 7: After refmac, R = 0.2149 (Rfree = 0.000) for 7594 atoms. Found 153 (217 requested) and removed 40 (113 requested) atoms. Cycle 8: After refmac, R = 0.2035 (Rfree = 0.000) for 7692 atoms. Found 141 (220 requested) and removed 42 (114 requested) atoms. Cycle 9: After refmac, R = 0.1951 (Rfree = 0.000) for 7777 atoms. Found 132 (223 requested) and removed 55 (116 requested) atoms. Cycle 10: After refmac, R = 0.1894 (Rfree = 0.000) for 7838 atoms. Found 138 (225 requested) and removed 61 (117 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.14 1.79 NCS extension: 0 residues added (7 deleted due to clashes), 7920 seeds are put forward Round 1: 797 peptides, 10 chains. Longest chain 137 peptides. Score 0.904 Round 2: 795 peptides, 12 chains. Longest chain 114 peptides. Score 0.899 Round 3: 787 peptides, 15 chains. Longest chain 136 peptides. Score 0.891 Round 4: 790 peptides, 13 chains. Longest chain 137 peptides. Score 0.896 Round 5: 794 peptides, 13 chains. Longest chain 137 peptides. Score 0.897 Taking the results from Round 1 Chains 12, Residues 787, Estimated correctness of the model 98.9 % 9 chains (779 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 139 A and 143 A Built loop between residues 48 C and 51 C Built loop between residues 139 C and 143 C 8 chains (794 residues) following loop building 6 chains (787 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7497 restraints for refining 7587 atoms. 1029 conditional restraints added. Observations/parameters ratio is 2.32 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2052 (Rfree = 0.000) for 7587 atoms. Found 217 (217 requested) and removed 101 (113 requested) atoms. Cycle 12: After refmac, R = 0.1933 (Rfree = 0.000) for 7694 atoms. Found 156 (220 requested) and removed 58 (114 requested) atoms. Cycle 13: After refmac, R = 0.1853 (Rfree = 0.000) for 7786 atoms. Found 142 (223 requested) and removed 60 (116 requested) atoms. Cycle 14: After refmac, R = 0.1816 (Rfree = 0.000) for 7861 atoms. Found 137 (225 requested) and removed 73 (117 requested) atoms. Cycle 15: After refmac, R = 0.1777 (Rfree = 0.000) for 7913 atoms. Found 152 (222 requested) and removed 75 (118 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.15 1.80 NCS extension: 47 residues added (88 deleted due to clashes), 8037 seeds are put forward Round 1: 796 peptides, 10 chains. Longest chain 137 peptides. Score 0.904 Round 2: 797 peptides, 11 chains. Longest chain 137 peptides. Score 0.902 Round 3: 789 peptides, 15 chains. Longest chain 92 peptides. Score 0.891 Round 4: 797 peptides, 11 chains. Longest chain 137 peptides. Score 0.902 Round 5: 787 peptides, 18 chains. Longest chain 100 peptides. Score 0.884 Taking the results from Round 1 Chains 12, Residues 786, Estimated correctness of the model 98.9 % 10 chains (782 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 48 A and 51 A Built loop between residues 140 A and 143 A Built loop between residues 47 C and 50 C Built loop between residues 138 C and 143 C 7 chains (794 residues) following loop building 6 chains (792 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7421 restraints for refining 7647 atoms. 920 conditional restraints added. Observations/parameters ratio is 2.31 ------------------------------------------------------ Cycle 16: After refmac, R = 0.1977 (Rfree = 0.000) for 7647 atoms. Found 213 (213 requested) and removed 90 (113 requested) atoms. Cycle 17: After refmac, R = 0.1876 (Rfree = 0.000) for 7758 atoms. Found 162 (217 requested) and removed 65 (115 requested) atoms. Cycle 18: After refmac, R = 0.1822 (Rfree = 0.000) for 7848 atoms. Found 135 (220 requested) and removed 80 (117 requested) atoms. Cycle 19: After refmac, R = 0.1782 (Rfree = 0.000) for 7893 atoms. Found 133 (216 requested) and removed 81 (117 requested) atoms. Failed to save intermediate PDB Cycle 20: After refmac, R = 0.1760 (Rfree = 0.000) for 7937 atoms. Found 126 (212 requested) and removed 91 (118 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.14 1.79 NCS extension: 48 residues added (84 deleted due to clashes), 8023 seeds are put forward Round 1: 795 peptides, 12 chains. Longest chain 137 peptides. Score 0.899 Round 2: 794 peptides, 13 chains. Longest chain 137 peptides. Score 0.897 Round 3: 796 peptides, 12 chains. Longest chain 136 peptides. Score 0.900 Round 4: 790 peptides, 16 chains. Longest chain 136 peptides. Score 0.889 Round 5: 788 peptides, 16 chains. Longest chain 82 peptides. Score 0.889 Taking the results from Round 3 Chains 16, Residues 784, Estimated correctness of the model 98.8 % 12 chains (775 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 117 A and 120 A Built loop between residues 139 A and 146 A Built loop between residues 66 C and 69 C Built loop between residues 137 C and 143 C Built loop between residues 64 B and 67 B Built loop between residues 140 B and 143 B Built loop between residues 165 B and 168 B 8 chains (800 residues) following loop building 5 chains (796 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7431 restraints for refining 7620 atoms. 898 conditional restraints added. Observations/parameters ratio is 2.31 ------------------------------------------------------ Cycle 21: After refmac, R = 0.1984 (Rfree = 0.000) for 7620 atoms. Found 200 (200 requested) and removed 88 (113 requested) atoms. Cycle 22: After refmac, R = 0.1873 (Rfree = 0.000) for 7724 atoms. Found 149 (202 requested) and removed 62 (115 requested) atoms. Cycle 23: After refmac, R = 0.1813 (Rfree = 0.000) for 7799 atoms. Found 135 (204 requested) and removed 62 (116 requested) atoms. Cycle 24: After refmac, R = 0.1767 (Rfree = 0.000) for 7867 atoms. Found 109 (206 requested) and removed 73 (117 requested) atoms. Cycle 25: After refmac, R = 0.1735 (Rfree = 0.000) for 7894 atoms. Found 133 (202 requested) and removed 78 (117 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.13 1.78 NCS extension: 46 residues added (82 deleted due to clashes), 7998 seeds are put forward Round 1: 795 peptides, 10 chains. Longest chain 137 peptides. Score 0.903 Round 2: 797 peptides, 10 chains. Longest chain 137 peptides. Score 0.904 Round 3: 790 peptides, 14 chains. Longest chain 136 peptides. Score 0.894 Round 4: 789 peptides, 14 chains. Longest chain 136 peptides. Score 0.893 Round 5: 789 peptides, 12 chains. Longest chain 94 peptides. Score 0.897 Taking the results from Round 2 Chains 13, Residues 787, Estimated correctness of the model 98.9 % 10 chains (781 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 138 A and 143 A Built loop between residues 67 C and 70 C Built loop between residues 97 B and 100 B Built loop between residues 139 B and 142 B Built loop between residues 138 D and 143 D 7 chains (798 residues) following loop building 5 chains (795 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7383 restraints for refining 7638 atoms. 859 conditional restraints added. Observations/parameters ratio is 2.31 ------------------------------------------------------ Cycle 26: After refmac, R = 0.1946 (Rfree = 0.000) for 7638 atoms. Found 191 (191 requested) and removed 79 (113 requested) atoms. Cycle 27: After refmac, R = 0.1845 (Rfree = 0.000) for 7742 atoms. Found 126 (194 requested) and removed 54 (115 requested) atoms. Cycle 28: After refmac, R = 0.1777 (Rfree = 0.000) for 7811 atoms. Found 132 (195 requested) and removed 47 (116 requested) atoms. Cycle 29: After refmac, R = 0.1756 (Rfree = 0.000) for 7885 atoms. Found 110 (197 requested) and removed 92 (117 requested) atoms. Cycle 30: After refmac, R = 0.1728 (Rfree = 0.000) for 7895 atoms. Found 135 (193 requested) and removed 59 (117 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.14 1.79 NCS extension: 1 residues added (65 deleted due to clashes), 7973 seeds are put forward Round 1: 795 peptides, 9 chains. Longest chain 136 peptides. Score 0.905 Round 2: 794 peptides, 10 chains. Longest chain 137 peptides. Score 0.903 Round 3: 790 peptides, 15 chains. Longest chain 136 peptides. Score 0.892 Round 4: 792 peptides, 13 chains. Longest chain 94 peptides. Score 0.896 Round 5: 786 peptides, 14 chains. Longest chain 82 peptides. Score 0.892 Taking the results from Round 1 Chains 10, Residues 786, Estimated correctness of the model 98.9 % 9 chains (785 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 139 A and 143 A Built loop between residues 138 C and 142 C Built loop between residues 139 B and 142 B Built loop between residues 166 B and 169 B 6 chains (796 residues) following loop building 6 chains (796 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7370 restraints for refining 7622 atoms. 854 conditional restraints added. Observations/parameters ratio is 2.31 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1956 (Rfree = 0.000) for 7622 atoms. Found 186 (186 requested) and removed 92 (113 requested) atoms. Cycle 32: After refmac, R = 0.1854 (Rfree = 0.000) for 7710 atoms. Found 140 (189 requested) and removed 49 (115 requested) atoms. Cycle 33: After refmac, R = 0.1788 (Rfree = 0.000) for 7797 atoms. Found 132 (190 requested) and removed 55 (116 requested) atoms. Cycle 34: After refmac, R = 0.1766 (Rfree = 0.000) for 7865 atoms. Found 113 (192 requested) and removed 82 (117 requested) atoms. Cycle 35: After refmac, R = 0.1738 (Rfree = 0.000) for 7886 atoms. Found 128 (188 requested) and removed 83 (117 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.14 1.79 NCS extension: 87 residues added (105 deleted due to clashes), 8021 seeds are put forward Round 1: 795 peptides, 11 chains. Longest chain 137 peptides. Score 0.901 Round 2: 793 peptides, 15 chains. Longest chain 137 peptides. Score 0.893 Round 3: 792 peptides, 13 chains. Longest chain 136 peptides. Score 0.896 Round 4: 794 peptides, 15 chains. Longest chain 113 peptides. Score 0.893 Round 5: 790 peptides, 15 chains. Longest chain 136 peptides. Score 0.892 Taking the results from Round 1 Chains 14, Residues 784, Estimated correctness of the model 98.8 % 11 chains (780 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 48 A and 51 A Built loop between residues 139 A and 143 A Built loop between residues 48 C and 51 C Built loop between residues 139 C and 143 C Built loop between residues 139 B and 142 B Built loop between residues 166 B and 169 B Built loop between residues 138 D and 143 D 4 chains (798 residues) following loop building 4 chains (798 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7313 restraints for refining 7624 atoms. 771 conditional restraints added. Observations/parameters ratio is 2.31 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1948 (Rfree = 0.000) for 7624 atoms. Found 177 (177 requested) and removed 93 (113 requested) atoms. Cycle 37: After refmac, R = 0.1848 (Rfree = 0.000) for 7703 atoms. Found 166 (174 requested) and removed 50 (114 requested) atoms. Cycle 38: After refmac, R = 0.1796 (Rfree = 0.000) for 7815 atoms. Found 118 (177 requested) and removed 66 (116 requested) atoms. Cycle 39: After refmac, R = 0.1765 (Rfree = 0.000) for 7859 atoms. Found 120 (173 requested) and removed 62 (117 requested) atoms. Cycle 40: After refmac, R = 0.1749 (Rfree = 0.000) for 7908 atoms. Found 115 (170 requested) and removed 83 (118 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.14 1.79 NCS extension: 0 residues added, 7942 seeds are put forward Round 1: 797 peptides, 9 chains. Longest chain 136 peptides. Score 0.906 Round 2: 791 peptides, 16 chains. Longest chain 91 peptides. Score 0.890 Round 3: 795 peptides, 11 chains. Longest chain 135 peptides. Score 0.901 Round 4: 785 peptides, 17 chains. Longest chain 90 peptides. Score 0.886 Round 5: 791 peptides, 14 chains. Longest chain 113 peptides. Score 0.894 Taking the results from Round 1 Chains 10, Residues 788, Estimated correctness of the model 98.9 % 9 chains (787 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 139 A and 142 A Built loop between residues 48 C and 51 C Built loop between residues 139 C and 143 C Built loop between residues 139 B and 142 B Built loop between residues 139 D and 142 D 4 chains (798 residues) following loop building 4 chains (798 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7293 restraints for refining 7644 atoms. 751 conditional restraints added. Observations/parameters ratio is 2.31 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1939 (Rfree = 0.000) for 7644 atoms. Found 159 (159 requested) and removed 81 (113 requested) atoms. Cycle 42: After refmac, R = 0.1831 (Rfree = 0.000) for 7716 atoms. Found 156 (156 requested) and removed 37 (115 requested) atoms. Cycle 43: After refmac, R = 0.1788 (Rfree = 0.000) for 7833 atoms. Found 144 (158 requested) and removed 64 (116 requested) atoms. Cycle 44: After refmac, R = 0.1755 (Rfree = 0.000) for 7908 atoms. Found 130 (160 requested) and removed 76 (117 requested) atoms. Cycle 45: After refmac, R = 0.1746 (Rfree = 0.000) for 7951 atoms. Found 116 (156 requested) and removed 77 (118 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.14 1.79 NCS extension: 0 residues added, 7992 seeds are put forward Round 1: 796 peptides, 9 chains. Longest chain 136 peptides. Score 0.906 Round 2: 792 peptides, 12 chains. Longest chain 137 peptides. Score 0.898 Round 3: 795 peptides, 11 chains. Longest chain 136 peptides. Score 0.901 Round 4: 786 peptides, 14 chains. Longest chain 113 peptides. Score 0.892 Round 5: 787 peptides, 15 chains. Longest chain 73 peptides. Score 0.891 Taking the results from Round 1 Last building cycle: Chain fragments will be rearranged Chains 9, Residues 787, Estimated correctness of the model 98.9 % 9 chains (787 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 48 A and 51 A Built loop between residues 139 A and 142 A Built loop between residues 139 C and 143 C Built loop between residues 139 B and 142 B Built loop between residues 139 D and 142 D 4 chains (798 residues) following loop building 4 chains (798 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 70518 reflections ( 99.93 % complete ) and 6542 restraints for refining 6419 atoms. Observations/parameters ratio is 2.75 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2508 (Rfree = 0.000) for 6419 atoms. Found 122 (122 requested) and removed 0 (122 requested) atoms. Failed to save intermediate PDB Cycle 47: After refmac, R = 0.2298 (Rfree = 0.000) for 6419 atoms. Found 74 (124 requested) and removed 0 (97 requested) atoms. Cycle 48: After refmac, R = 0.2166 (Rfree = 0.000) for 6419 atoms. Found 35 (126 requested) and removed 3 (98 requested) atoms. Cycle 49: After refmac, R = 0.2098 (Rfree = 0.000) for 6419 atoms. Found 28 (127 requested) and removed 2 (99 requested) atoms. Writing output files ... TimeTaking 118.45