Mon 24 Dec 07:25:52 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2go7-2.1-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/2go7-2.1-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/2go7-2.1-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2go7-2.1-parrot-noncs 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/noncs/ArpWArp/wArpResults/WorkingDir/2go7-2.1-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2go7-2.1-parrot-noncs ############### 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 07:25:56 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/noncs/ArpWArp/wArpResults/WorkingDir/2go7-2.1-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2go7-2.1-parrot-noncs/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-noncs.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-noncs.fasta_lf Building free atoms model in initial map for 6624 target number of atoms Had to go as low as 0.95 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 7374 atoms. Observations/parameters ratio is 2.39 ------------------------------------------------------ Starting model: R = 0.3694 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.3283 (Rfree = 0.000) for 7374 atoms. Found 139 (219 requested) and removed 109 (109 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.25 1.88 NCS extension: 0 residues added, 7404 seeds are put forward Round 1: 516 peptides, 89 chains. Longest chain 16 peptides. Score 0.401 Round 2: 599 peptides, 77 chains. Longest chain 21 peptides. Score 0.561 Round 3: 619 peptides, 68 chains. Longest chain 27 peptides. Score 0.622 Round 4: 656 peptides, 63 chains. Longest chain 51 peptides. Score 0.676 Round 5: 661 peptides, 53 chains. Longest chain 37 peptides. Score 0.718 Taking the results from Round 5 Chains 59, Residues 608, Estimated correctness of the model 91.8 % 13 chains (288 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 95 B and 98 B Built loop between residues 130 B and 139 B Built loop between residues 170 B and 175 B 55 chains (616 residues) following loop building 10 chains (302 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 10624 restraints for refining 6945 atoms. 7027 conditional restraints added. Observations/parameters ratio is 2.54 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3461 (Rfree = 0.000) for 6945 atoms. Found 207 (207 requested) and removed 114 (103 requested) atoms. Cycle 2: After refmac, R = 0.3170 (Rfree = 0.000) for 6989 atoms. Found 147 (205 requested) and removed 88 (104 requested) atoms. Cycle 3: After refmac, R = 0.3014 (Rfree = 0.000) for 7015 atoms. Found 108 (202 requested) and removed 43 (105 requested) atoms. Cycle 4: After refmac, R = 0.2915 (Rfree = 0.000) for 7058 atoms. Found 74 (203 requested) and removed 34 (105 requested) atoms. Cycle 5: After refmac, R = 0.2841 (Rfree = 0.000) for 7082 atoms. Found 65 (203 requested) and removed 20 (105 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.17 1.82 NCS extension: 33 residues added (35 deleted due to clashes), 7199 seeds are put forward Round 1: 644 peptides, 46 chains. Longest chain 104 peptides. Score 0.731 Round 2: 687 peptides, 36 chains. Longest chain 133 peptides. Score 0.792 Round 3: 709 peptides, 35 chains. Longest chain 115 peptides. Score 0.807 Round 4: 708 peptides, 37 chains. Longest chain 67 peptides. Score 0.801 Round 5: 715 peptides, 39 chains. Longest chain 129 peptides. Score 0.799 Taking the results from Round 3 Chains 40, Residues 674, Estimated correctness of the model 95.9 % 15 chains (469 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 112 A and 116 A Built loop between residues 140 A and 148 A Built loop between residues 163 A and 166 A Built loop between residues 51 C and 54 C Built loop between residues 66 C and 69 C Built loop between residues 139 D and 142 D 32 chains (686 residues) following loop building 9 chains (487 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 9594 restraints for refining 7235 atoms. 4859 conditional restraints added. Observations/parameters ratio is 2.44 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2911 (Rfree = 0.000) for 7235 atoms. Found 203 (206 requested) and removed 110 (107 requested) atoms. Cycle 7: After refmac, R = 0.2724 (Rfree = 0.000) for 7308 atoms. Found 139 (205 requested) and removed 46 (109 requested) atoms. Cycle 8: After refmac, R = 0.2587 (Rfree = 0.000) for 7389 atoms. Found 99 (207 requested) and removed 30 (110 requested) atoms. Failed to save intermediate PDB Cycle 9: After refmac, R = 0.2475 (Rfree = 0.000) for 7439 atoms. Found 91 (209 requested) and removed 30 (111 requested) atoms. Cycle 10: After refmac, R = 0.2398 (Rfree = 0.000) for 7490 atoms. Found 100 (210 requested) and removed 29 (111 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.14 1.79 NCS extension: 48 residues added (65 deleted due to clashes), 7618 seeds are put forward Round 1: 732 peptides, 32 chains. Longest chain 71 peptides. Score 0.828 Round 2: 734 peptides, 27 chains. Longest chain 111 peptides. Score 0.842 Round 3: 756 peptides, 25 chains. Longest chain 114 peptides. Score 0.856 Round 4: 753 peptides, 28 chains. Longest chain 101 peptides. Score 0.848 Round 5: 761 peptides, 30 chains. Longest chain 91 peptides. Score 0.846 Taking the results from Round 3 Chains 29, Residues 731, Estimated correctness of the model 97.6 % 17 chains (634 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 17 C and 20 C Built loop between residues 55 C and 58 C Built loop between residues 110 C and 113 C Built loop between residues 124 C and 129 C Built loop between residues 37 B and 40 B Built loop between residues 111 B and 114 B Built loop between residues 138 B and 142 B Built loop between residues 17 D and 21 D Built loop between residues 42 D and 53 D 19 chains (758 residues) following loop building 8 chains (664 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 8678 restraints for refining 7683 atoms. 2871 conditional restraints added. Observations/parameters ratio is 2.29 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2533 (Rfree = 0.000) for 7683 atoms. Found 215 (215 requested) and removed 124 (114 requested) atoms. Cycle 12: After refmac, R = 0.2328 (Rfree = 0.000) for 7755 atoms. Found 169 (213 requested) and removed 69 (115 requested) atoms. Cycle 13: After refmac, R = 0.2209 (Rfree = 0.000) for 7844 atoms. Found 122 (215 requested) and removed 74 (117 requested) atoms. Cycle 14: After refmac, R = 0.2126 (Rfree = 0.000) for 7866 atoms. Found 108 (211 requested) and removed 50 (117 requested) atoms. Cycle 15: After refmac, R = 0.2063 (Rfree = 0.000) for 7897 atoms. Found 107 (212 requested) and removed 56 (118 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.14 1.79 NCS extension: 60 residues added (69 deleted due to clashes), 8018 seeds are put forward Round 1: 772 peptides, 16 chains. Longest chain 137 peptides. Score 0.883 Round 2: 784 peptides, 15 chains. Longest chain 135 peptides. Score 0.890 Round 3: 783 peptides, 17 chains. Longest chain 95 peptides. Score 0.885 Round 4: 781 peptides, 14 chains. Longest chain 133 peptides. Score 0.891 Round 5: 781 peptides, 17 chains. Longest chain 86 peptides. Score 0.884 Taking the results from Round 4 Chains 14, Residues 767, Estimated correctness of the model 98.6 % 12 chains (754 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 96 A and 99 A Built loop between residues 169 A and 172 A Built loop between residues 67 C and 70 C Built loop between residues 40 B and 44 B Built loop between residues 142 B and 149 B Built loop between residues 116 D and 120 D Built loop between residues 140 D and 142 D 7 chains (786 residues) following loop building 5 chains (773 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7487 restraints for refining 7707 atoms. 1118 conditional restraints added. Observations/parameters ratio is 2.29 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2212 (Rfree = 0.000) for 7707 atoms. Found 189 (202 requested) and removed 117 (114 requested) atoms. Cycle 17: After refmac, R = 0.2045 (Rfree = 0.000) for 7765 atoms. Found 135 (199 requested) and removed 72 (115 requested) atoms. Cycle 18: After refmac, R = 0.1953 (Rfree = 0.000) for 7814 atoms. Found 104 (196 requested) and removed 61 (116 requested) atoms. Cycle 19: After refmac, R = 0.1893 (Rfree = 0.000) for 7837 atoms. Found 123 (192 requested) and removed 61 (117 requested) atoms. Cycle 20: After refmac, R = 0.1850 (Rfree = 0.000) for 7884 atoms. Found 124 (193 requested) and removed 80 (117 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.13 1.78 NCS extension: 6 residues added (55 deleted due to clashes), 7937 seeds are put forward Round 1: 790 peptides, 12 chains. Longest chain 137 peptides. Score 0.898 Round 2: 797 peptides, 8 chains. Longest chain 201 peptides. Score 0.908 Round 3: 793 peptides, 11 chains. Longest chain 133 peptides. Score 0.901 Round 4: 779 peptides, 16 chains. Longest chain 153 peptides. Score 0.886 Round 5: 783 peptides, 16 chains. Longest chain 117 peptides. Score 0.887 Taking the results from Round 2 Chains 12, Residues 789, Estimated correctness of the model 98.9 % 9 chains (780 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 17 A and 20 A Built loop between residues 138 A and 143 A Built loop between residues 26 C and 29 C Built loop between residues 167 C and 170 C Built loop between residues 143 D and 150 D 5 chains (798 residues) following loop building 4 chains (796 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7266 restraints for refining 7661 atoms. 735 conditional restraints added. Observations/parameters ratio is 2.30 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2056 (Rfree = 0.000) for 7661 atoms. Found 182 (182 requested) and removed 122 (114 requested) atoms. Cycle 22: After refmac, R = 0.1953 (Rfree = 0.000) for 7712 atoms. Found 169 (179 requested) and removed 54 (115 requested) atoms. Cycle 23: After refmac, R = 0.1880 (Rfree = 0.000) for 7822 atoms. Found 155 (182 requested) and removed 52 (116 requested) atoms. Cycle 24: After refmac, R = 0.1844 (Rfree = 0.000) for 7917 atoms. Found 132 (184 requested) and removed 83 (118 requested) atoms. Cycle 25: After refmac, R = 0.1817 (Rfree = 0.000) for 7955 atoms. Found 149 (180 requested) and removed 101 (118 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.14 1.79 NCS extension: 0 residues added, 8004 seeds are put forward Round 1: 787 peptides, 14 chains. Longest chain 93 peptides. Score 0.893 Round 2: 794 peptides, 11 chains. Longest chain 201 peptides. Score 0.901 Round 3: 798 peptides, 9 chains. Longest chain 157 peptides. Score 0.906 Round 4: 785 peptides, 13 chains. Longest chain 137 peptides. Score 0.894 Round 5: 784 peptides, 12 chains. Longest chain 112 peptides. Score 0.896 Taking the results from Round 3 Chains 12, Residues 789, Estimated correctness of the model 98.9 % 10 chains (783 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 48 A and 51 A Built loop between residues 66 C and 69 C Built loop between residues 142 C and 149 C Built loop between residues 117 B and 120 B Built loop between residues 139 B and 142 B Built loop between residues 46 D and 50 D 4 chains (800 residues) following loop building 4 chains (800 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7241 restraints for refining 7674 atoms. 683 conditional restraints added. Observations/parameters ratio is 2.30 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2042 (Rfree = 0.000) for 7674 atoms. Found 169 (169 requested) and removed 121 (114 requested) atoms. Cycle 27: After refmac, R = 0.1922 (Rfree = 0.000) for 7709 atoms. Found 164 (166 requested) and removed 61 (115 requested) atoms. Cycle 28: After refmac, R = 0.1867 (Rfree = 0.000) for 7801 atoms. Found 112 (167 requested) and removed 75 (116 requested) atoms. Cycle 29: After refmac, R = 0.1819 (Rfree = 0.000) for 7834 atoms. Found 151 (163 requested) and removed 92 (116 requested) atoms. Cycle 30: After refmac, R = 0.1810 (Rfree = 0.000) for 7887 atoms. Found 160 (160 requested) and removed 117 (117 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.12 1.78 NCS extension: 20 residues added (43 deleted due to clashes), 7955 seeds are put forward Round 1: 793 peptides, 10 chains. Longest chain 136 peptides. Score 0.903 Round 2: 788 peptides, 13 chains. Longest chain 136 peptides. Score 0.895 Round 3: 794 peptides, 12 chains. Longest chain 136 peptides. Score 0.899 Round 4: 782 peptides, 16 chains. Longest chain 101 peptides. Score 0.887 Round 5: 787 peptides, 14 chains. Longest chain 136 peptides. Score 0.893 Taking the results from Round 1 Chains 10, Residues 783, Estimated correctness of the model 98.8 % 10 chains (783 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 139 A and 143 A Built loop between residues 67 C and 70 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 139 D and 142 D 4 chains (797 residues) following loop building 4 chains (797 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7199 restraints for refining 7582 atoms. 669 conditional restraints added. Observations/parameters ratio is 2.33 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1984 (Rfree = 0.000) for 7582 atoms. Found 149 (149 requested) and removed 109 (113 requested) atoms. Cycle 32: After refmac, R = 0.1888 (Rfree = 0.000) for 7614 atoms. Found 145 (145 requested) and removed 41 (113 requested) atoms. Cycle 33: After refmac, R = 0.1825 (Rfree = 0.000) for 7713 atoms. Found 130 (147 requested) and removed 66 (115 requested) atoms. Cycle 34: After refmac, R = 0.1794 (Rfree = 0.000) for 7773 atoms. Found 140 (143 requested) and removed 85 (115 requested) atoms. Cycle 35: After refmac, R = 0.1767 (Rfree = 0.000) for 7821 atoms. Found 140 (140 requested) and removed 112 (116 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.13 1.78 NCS extension: 0 residues added, 7852 seeds are put forward Round 1: 795 peptides, 9 chains. Longest chain 137 peptides. Score 0.905 Round 2: 793 peptides, 12 chains. Longest chain 137 peptides. Score 0.899 Round 3: 792 peptides, 14 chains. Longest chain 114 peptides. Score 0.894 Round 4: 791 peptides, 13 chains. Longest chain 137 peptides. Score 0.896 Round 5: 788 peptides, 15 chains. Longest chain 136 peptides. Score 0.891 Taking the results from Round 1 Chains 10, Residues 786, Estimated correctness of the model 98.9 % 9 chains (784 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 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 (797 residues) following loop building 4 chains (797 residues) in sequence following loop building ------------------------------------------------------ 70518 reflections ( 99.93 % complete ) and 7183 restraints for refining 7568 atoms. 651 conditional restraints added. Observations/parameters ratio is 2.33 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1966 (Rfree = 0.000) for 7568 atoms. Found 130 (130 requested) and removed 98 (112 requested) atoms. Cycle 37: After refmac, R = 0.1859 (Rfree = 0.000) for 7594 atoms. Found 127 (127 requested) and removed 50 (113 requested) atoms. Cycle 38: After refmac, R = 0.1815 (Rfree = 0.000) for 7666 atoms. Found 128 (128 requested) and removed 61 (114 requested) atoms. Cycle 39: After refmac, R = 0.1779 (Rfree = 0.000) for 7732 atoms. Found 129 (129 requested) and removed 67 (115 requested) atoms. Cycle 40: After refmac, R = 0.1761 (Rfree = 0.000) for 7791 atoms. Found 120 (125 requested) and removed 88 (116 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.13 1.78 NCS extension: 0 residues added, 7826 seeds are put forward Round 1: 790 peptides, 11 chains. Longest chain 136 peptides. Score 0.900 Round 2: 795 peptides, 9 chains. Longest chain 137 peptides. Score 0.905 Round 3: 791 peptides, 14 chains. Longest chain 114 peptides. Score 0.894 Round 4: 794 peptides, 11 chains. Longest chain 136 peptides. Score 0.901 Round 5: 785 peptides, 17 chains. Longest chain 112 peptides. Score 0.886 Taking the results from Round 2 Chains 11, Residues 786, Estimated correctness of the model 98.9 % 9 chains (782 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 46 A and 51 A Built loop between residues 100 A and 103 A Built loop between residues 96 C and 99 C Built loop between residues 138 B and 143 B Built loop between residues 116 D and 119 D 4 chains (796 residues) following loop building 4 chains (796 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 70518 reflections ( 99.93 % complete ) and 7212 restraints for refining 7570 atoms. 694 conditional restraints added. Observations/parameters ratio is 2.33 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1965 (Rfree = 0.000) for 7570 atoms. Found 117 (117 requested) and removed 84 (112 requested) atoms. Cycle 42: After refmac, R = 0.1853 (Rfree = 0.000) for 7601 atoms. Found 113 (113 requested) and removed 42 (113 requested) atoms. Cycle 43: After refmac, R = 0.1808 (Rfree = 0.000) for 7668 atoms. Found 114 (114 requested) and removed 64 (114 requested) atoms. Cycle 44: After refmac, R = 0.1785 (Rfree = 0.000) for 7716 atoms. Found 115 (115 requested) and removed 70 (115 requested) atoms. Cycle 45: After refmac, R = 0.1763 (Rfree = 0.000) for 7760 atoms. Found 115 (115 requested) and removed 77 (115 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.13 1.78 NCS extension: 2 residues added (1 deleted due to clashes), 7800 seeds are put forward Round 1: 794 peptides, 10 chains. Longest chain 136 peptides. Score 0.903 Round 2: 798 peptides, 9 chains. Longest chain 201 peptides. Score 0.906 Round 3: 794 peptides, 12 chains. Longest chain 114 peptides. Score 0.899 Round 4: 780 peptides, 14 chains. Longest chain 201 peptides. Score 0.890 Round 5: 789 peptides, 15 chains. Longest chain 99 peptides. Score 0.891 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 9, Residues 789, Estimated correctness of the model 98.9 % 9 chains (789 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 139 A and 142 A Built loop between residues 97 C and 100 C Built loop between residues 139 C and 142 C Built loop between residues 166 C and 169 C Built loop between residues 140 B and 143 B 4 chains (799 residues) following loop building 4 chains (799 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 70518 reflections ( 99.93 % complete ) and 6549 restraints for refining 6426 atoms. Observations/parameters ratio is 2.74 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2504 (Rfree = 0.000) for 6426 atoms. Found 95 (95 requested) and removed 0 (95 requested) atoms. Cycle 47: After refmac, R = 0.2315 (Rfree = 0.000) for 6426 atoms. Found 80 (97 requested) and removed 0 (97 requested) atoms. Cycle 48: After refmac, R = 0.2183 (Rfree = 0.000) for 6426 atoms. Found 53 (98 requested) and removed 0 (98 requested) atoms. Cycle 49: After refmac, R = 0.2097 (Rfree = 0.000) for 6426 atoms. Found 24 (99 requested) and removed 2 (99 requested) atoms. Writing output files ... TimeTaking 107.25