Mon 24 Dec 00:12:44 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 1ztc-2.1-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/1ztc-2.1-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/1ztc-2.1-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1ztc-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/1ztc-2.1-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1ztc-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 00:12:49 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/1ztc-2.1-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1ztc-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 1467 and 0 Target number of residues in the AU: 1467 Target solvent content: 0.5438 Checking the provided sequence file Detected sequence length: 221 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 4 Adjusted target number of residues: 884 Adjusted target solvent content: 0.73 Input MTZ file: 1ztc-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: 19 Cell parameters: 89.783 127.343 152.224 90.000 90.000 90.000 Input sequence file: 1ztc-2.1-parrot-mrncs.fasta_lf Building free atoms model in initial map for 7072 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: 97.673 2.100 Wilson plot Bfac: 33.80 100039 reflections ( 97.76 % complete ) and 0 restraints for refining 7921 atoms. Observations/parameters ratio is 3.16 ------------------------------------------------------ Starting model: R = 0.3260 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2712 (Rfree = 0.000) for 7921 atoms. Found 236 (236 requested) and removed 54 (118 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.31 1.66 NCS extension: 0 residues added, 8103 seeds are put forward Round 1: 720 peptides, 61 chains. Longest chain 34 peptides. Score 0.629 Round 2: 763 peptides, 42 chains. Longest chain 51 peptides. Score 0.714 Round 3: 798 peptides, 27 chains. Longest chain 114 peptides. Score 0.772 Round 4: 804 peptides, 22 chains. Longest chain 101 peptides. Score 0.788 Round 5: 806 peptides, 19 chains. Longest chain 139 peptides. Score 0.796 Taking the results from Round 5 Chains 21, Residues 787, Estimated correctness of the model 95.5 % 15 chains (741 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 182 A and 185 A Built loop between residues 88 C and 91 C Built loop between residues 143 C and 147 C Built loop between residues 166 C and 169 C Built loop between residues 179 C and 182 C Built loop between residues 74 B and 77 B Built loop between residues 152 B and 155 B Built loop between residues 149 D and 159 D 11 chains (806 residues) following loop building 7 chains (765 residues) in sequence following loop building ------------------------------------------------------ 100039 reflections ( 97.76 % complete ) and 8042 restraints for refining 7667 atoms. 1511 conditional restraints added. Observations/parameters ratio is 3.26 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2589 (Rfree = 0.000) for 7667 atoms. Found 228 (228 requested) and removed 122 (114 requested) atoms. Cycle 2: After refmac, R = 0.2345 (Rfree = 0.000) for 7692 atoms. Found 226 (226 requested) and removed 39 (115 requested) atoms. Cycle 3: After refmac, R = 0.2206 (Rfree = 0.000) for 7821 atoms. Found 229 (229 requested) and removed 41 (117 requested) atoms. Cycle 4: After refmac, R = 0.2130 (Rfree = 0.000) for 7945 atoms. Found 233 (233 requested) and removed 83 (119 requested) atoms. Cycle 5: After refmac, R = 0.2087 (Rfree = 0.000) for 8045 atoms. Found 236 (236 requested) and removed 90 (120 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.27 1.63 NCS extension: 8 residues added (310 deleted due to clashes), 8201 seeds are put forward Round 1: 820 peptides, 17 chains. Longest chain 103 peptides. Score 0.806 Round 2: 818 peptides, 14 chains. Longest chain 193 peptides. Score 0.812 Round 3: 815 peptides, 17 chains. Longest chain 115 peptides. Score 0.804 Round 4: 812 peptides, 18 chains. Longest chain 172 peptides. Score 0.801 Round 5: 818 peptides, 14 chains. Longest chain 148 peptides. Score 0.812 Taking the results from Round 5 Chains 16, Residues 804, Estimated correctness of the model 96.1 % 13 chains (798 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 50 A and 59 A Built loop between residues 149 A and 153 A Built loop between residues 48 C and 51 C Built loop between residues 99 C and 102 C Built loop between residues 25 B and 28 B Built loop between residues 69 B and 72 B Built loop between residues 109 D and 113 D Built loop between residues 149 D and 153 D Built loop between residues 201 D and 205 D 5 chains (827 residues) following loop building 4 chains (826 residues) in sequence following loop building ------------------------------------------------------ 100039 reflections ( 97.76 % complete ) and 7465 restraints for refining 7714 atoms. 585 conditional restraints added. Observations/parameters ratio is 3.24 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2304 (Rfree = 0.000) for 7714 atoms. Found 224 (224 requested) and removed 104 (114 requested) atoms. Cycle 7: After refmac, R = 0.2088 (Rfree = 0.000) for 7826 atoms. Found 228 (228 requested) and removed 73 (116 requested) atoms. Cycle 8: After refmac, R = 0.2003 (Rfree = 0.000) for 7943 atoms. Found 232 (232 requested) and removed 105 (118 requested) atoms. Cycle 9: After refmac, R = 0.1946 (Rfree = 0.000) for 8043 atoms. Found 235 (235 requested) and removed 110 (120 requested) atoms. Cycle 10: After refmac, R = 0.1934 (Rfree = 0.000) for 8139 atoms. Found 238 (238 requested) and removed 128 (121 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.27 1.63 NCS extension: 0 residues added, 8251 seeds are put forward Round 1: 823 peptides, 15 chains. Longest chain 103 peptides. Score 0.812 Round 2: 820 peptides, 11 chains. Longest chain 193 peptides. Score 0.820 Round 3: 814 peptides, 19 chains. Longest chain 153 peptides. Score 0.799 Round 4: 818 peptides, 13 chains. Longest chain 192 peptides. Score 0.815 Round 5: 815 peptides, 19 chains. Longest chain 90 peptides. Score 0.799 Taking the results from Round 2 Chains 11, Residues 809, Estimated correctness of the model 96.4 % 11 chains (809 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 25 A and 28 A Built loop between residues 87 C and 90 C Built loop between residues 109 C and 115 C Built loop between residues 48 B and 51 B Built loop between residues 113 B and 116 B Built loop between residues 148 B and 151 B Built loop between residues 149 D and 152 D 4 chains (826 residues) following loop building 4 chains (826 residues) in sequence following loop building ------------------------------------------------------ 100039 reflections ( 97.76 % complete ) and 7467 restraints for refining 7796 atoms. 590 conditional restraints added. Observations/parameters ratio is 3.21 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2070 (Rfree = 0.000) for 7796 atoms. Found 223 (223 requested) and removed 98 (116 requested) atoms. Cycle 12: After refmac, R = 0.1953 (Rfree = 0.000) for 7899 atoms. Found 227 (227 requested) and removed 92 (118 requested) atoms. Cycle 13: After refmac, R = 0.1897 (Rfree = 0.000) for 8016 atoms. Found 229 (229 requested) and removed 120 (119 requested) atoms. Cycle 14: After refmac, R = 0.1876 (Rfree = 0.000) for 8100 atoms. Found 227 (227 requested) and removed 130 (121 requested) atoms. Cycle 15: After refmac, R = 0.1861 (Rfree = 0.000) for 8182 atoms. Found 224 (224 requested) and removed 137 (122 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.27 1.63 NCS extension: 0 residues added, 8271 seeds are put forward Round 1: 821 peptides, 14 chains. Longest chain 142 peptides. Score 0.814 Round 2: 821 peptides, 11 chains. Longest chain 142 peptides. Score 0.821 Round 3: 818 peptides, 17 chains. Longest chain 159 peptides. Score 0.805 Round 4: 824 peptides, 9 chains. Longest chain 190 peptides. Score 0.826 Round 5: 816 peptides, 16 chains. Longest chain 131 peptides. Score 0.807 Taking the results from Round 4 Chains 9, Residues 815, Estimated correctness of the model 96.6 % 9 chains (815 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 112 A and 115 A Built loop between residues 70 C and 73 C Built loop between residues 112 C and 115 C Built loop between residues 151 B and 154 B Built loop between residues 200 D and 203 D 4 chains (825 residues) following loop building 4 chains (825 residues) in sequence following loop building ------------------------------------------------------ 100039 reflections ( 97.76 % complete ) and 7461 restraints for refining 7806 atoms. 589 conditional restraints added. Observations/parameters ratio is 3.20 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2042 (Rfree = 0.000) for 7806 atoms. Found 209 (209 requested) and removed 103 (116 requested) atoms. Cycle 17: After refmac, R = 0.1916 (Rfree = 0.000) for 7890 atoms. Found 211 (211 requested) and removed 90 (117 requested) atoms. Cycle 18: After refmac, R = 0.1871 (Rfree = 0.000) for 8001 atoms. Found 214 (214 requested) and removed 117 (119 requested) atoms. Cycle 19: After refmac, R = 0.1845 (Rfree = 0.000) for 8085 atoms. Found 212 (212 requested) and removed 135 (120 requested) atoms. Cycle 20: After refmac, R = 0.1833 (Rfree = 0.000) for 8146 atoms. Found 209 (209 requested) and removed 140 (121 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.27 1.63 NCS extension: 0 residues added, 8218 seeds are put forward Round 1: 820 peptides, 15 chains. Longest chain 124 peptides. Score 0.811 Round 2: 824 peptides, 8 chains. Longest chain 205 peptides. Score 0.828 Round 3: 816 peptides, 18 chains. Longest chain 110 peptides. Score 0.802 Round 4: 816 peptides, 16 chains. Longest chain 113 peptides. Score 0.807 Round 5: 819 peptides, 14 chains. Longest chain 184 peptides. Score 0.813 Taking the results from Round 2 Chains 9, Residues 816, Estimated correctness of the model 96.7 % 8 chains (813 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 198 A and 205 A Built loop between residues 46 C and 49 C Built loop between residues 41 B and 44 B Built loop between residues 103 B and 106 B 4 chains (825 residues) following loop building 4 chains (825 residues) in sequence following loop building ------------------------------------------------------ 100039 reflections ( 97.76 % complete ) and 7430 restraints for refining 7776 atoms. 558 conditional restraints added. Observations/parameters ratio is 3.22 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2032 (Rfree = 0.000) for 7776 atoms. Found 194 (194 requested) and removed 101 (115 requested) atoms. Failed to save intermediate PDB Cycle 22: After refmac, R = 0.1893 (Rfree = 0.000) for 7858 atoms. Found 192 (192 requested) and removed 65 (117 requested) atoms. Cycle 23: After refmac, R = 0.1838 (Rfree = 0.000) for 7965 atoms. Found 195 (195 requested) and removed 94 (119 requested) atoms. Cycle 24: After refmac, R = 0.1813 (Rfree = 0.000) for 8055 atoms. Found 197 (197 requested) and removed 118 (120 requested) atoms. Cycle 25: After refmac, R = 0.1809 (Rfree = 0.000) for 8128 atoms. Found 194 (194 requested) and removed 135 (121 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.27 1.63 NCS extension: 0 residues added, 8191 seeds are put forward Round 1: 822 peptides, 16 chains. Longest chain 103 peptides. Score 0.809 Round 2: 821 peptides, 12 chains. Longest chain 147 peptides. Score 0.818 Round 3: 818 peptides, 16 chains. Longest chain 118 peptides. Score 0.808 Round 4: 816 peptides, 18 chains. Longest chain 114 peptides. Score 0.802 Round 5: 815 peptides, 16 chains. Longest chain 139 peptides. Score 0.807 Taking the results from Round 2 Chains 12, Residues 809, Estimated correctness of the model 96.3 % 12 chains (809 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 25 A and 28 A Built loop between residues 103 A and 106 A Built loop between residues 69 C and 72 C Built loop between residues 47 B and 50 B Built loop between residues 69 B and 72 B Built loop between residues 149 B and 152 B Built loop between residues 46 D and 49 D Built loop between residues 99 D and 103 D 4 chains (826 residues) following loop building 4 chains (826 residues) in sequence following loop building ------------------------------------------------------ 100039 reflections ( 97.76 % complete ) and 7410 restraints for refining 7769 atoms. 529 conditional restraints added. Observations/parameters ratio is 3.22 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2002 (Rfree = 0.000) for 7769 atoms. Found 180 (180 requested) and removed 87 (115 requested) atoms. Cycle 27: After refmac, R = 0.1882 (Rfree = 0.000) for 7843 atoms. Found 183 (183 requested) and removed 68 (117 requested) atoms. Cycle 28: After refmac, R = 0.1844 (Rfree = 0.000) for 7946 atoms. Found 185 (185 requested) and removed 100 (118 requested) atoms. Cycle 29: After refmac, R = 0.1816 (Rfree = 0.000) for 8026 atoms. Found 182 (182 requested) and removed 127 (119 requested) atoms. Cycle 30: After refmac, R = 0.1796 (Rfree = 0.000) for 8065 atoms. Found 178 (178 requested) and removed 128 (120 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.27 1.63 NCS extension: 0 residues added, 8116 seeds are put forward Round 1: 823 peptides, 16 chains. Longest chain 103 peptides. Score 0.810 Round 2: 826 peptides, 8 chains. Longest chain 141 peptides. Score 0.829 Round 3: 820 peptides, 15 chains. Longest chain 113 peptides. Score 0.811 Round 4: 818 peptides, 15 chains. Longest chain 139 peptides. Score 0.810 Round 5: 815 peptides, 16 chains. Longest chain 145 peptides. Score 0.807 Taking the results from Round 2 Chains 8, Residues 818, Estimated correctness of the model 96.7 % 8 chains (818 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 103 A and 106 A Built loop between residues 112 C and 115 C Built loop between residues 103 B and 106 B Built loop between residues 151 D and 154 D 4 chains (826 residues) following loop building 4 chains (826 residues) in sequence following loop building ------------------------------------------------------ 100039 reflections ( 97.76 % complete ) and 7390 restraints for refining 7742 atoms. 511 conditional restraints added. Observations/parameters ratio is 3.23 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1998 (Rfree = 0.000) for 7742 atoms. Found 166 (166 requested) and removed 85 (115 requested) atoms. Cycle 32: After refmac, R = 0.1870 (Rfree = 0.000) for 7806 atoms. Found 163 (163 requested) and removed 73 (116 requested) atoms. Cycle 33: After refmac, R = 0.1821 (Rfree = 0.000) for 7886 atoms. Found 164 (164 requested) and removed 82 (117 requested) atoms. Cycle 34: After refmac, R = 0.1789 (Rfree = 0.000) for 7959 atoms. Found 166 (166 requested) and removed 98 (118 requested) atoms. Cycle 35: After refmac, R = 0.1773 (Rfree = 0.000) for 8019 atoms. Found 163 (163 requested) and removed 106 (119 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.26 1.62 NCS extension: 0 residues added, 8077 seeds are put forward Round 1: 822 peptides, 15 chains. Longest chain 103 peptides. Score 0.812 Round 2: 820 peptides, 11 chains. Longest chain 114 peptides. Score 0.820 Round 3: 816 peptides, 15 chains. Longest chain 115 peptides. Score 0.809 Round 4: 820 peptides, 13 chains. Longest chain 158 peptides. Score 0.816 Round 5: 814 peptides, 15 chains. Longest chain 139 peptides. Score 0.809 Taking the results from Round 2 Chains 11, Residues 809, Estimated correctness of the model 96.4 % 11 chains (809 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 103 A and 106 A Built loop between residues 103 C and 106 C Built loop between residues 46 B and 49 B Built loop between residues 149 B and 152 B Built loop between residues 109 D and 113 D Built loop between residues 148 D and 151 D Built loop between residues 197 D and 201 D 4 chains (825 residues) following loop building 4 chains (825 residues) in sequence following loop building ------------------------------------------------------ 100039 reflections ( 97.76 % complete ) and 7383 restraints for refining 7729 atoms. 513 conditional restraints added. Observations/parameters ratio is 3.24 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2001 (Rfree = 0.000) for 7729 atoms. Found 152 (152 requested) and removed 74 (115 requested) atoms. Cycle 37: After refmac, R = 0.1866 (Rfree = 0.000) for 7797 atoms. Found 153 (153 requested) and removed 42 (116 requested) atoms. Cycle 38: After refmac, R = 0.1809 (Rfree = 0.000) for 7898 atoms. Found 155 (155 requested) and removed 83 (117 requested) atoms. Cycle 39: After refmac, R = 0.1787 (Rfree = 0.000) for 7963 atoms. Found 152 (152 requested) and removed 103 (118 requested) atoms. Cycle 40: After refmac, R = 0.1770 (Rfree = 0.000) for 8001 atoms. Found 148 (148 requested) and removed 113 (119 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.27 1.63 NCS extension: 0 residues added, 8038 seeds are put forward Round 1: 824 peptides, 14 chains. Longest chain 103 peptides. Score 0.815 Round 2: 822 peptides, 11 chains. Longest chain 114 peptides. Score 0.821 Round 3: 819 peptides, 12 chains. Longest chain 129 peptides. Score 0.818 Round 4: 817 peptides, 15 chains. Longest chain 87 peptides. Score 0.810 Round 5: 814 peptides, 17 chains. Longest chain 110 peptides. Score 0.804 Taking the results from Round 2 Chains 11, Residues 811, Estimated correctness of the model 96.4 % 11 chains (811 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 103 A and 106 A Built loop between residues 103 C and 106 C Built loop between residues 46 B and 49 B Built loop between residues 149 B and 152 B Built loop between residues 69 D and 72 D Built loop between residues 149 D and 152 D Built loop between residues 195 D and 198 D 4 chains (825 residues) following loop building 4 chains (825 residues) in sequence following loop building ------------------------------------------------------ 100039 reflections ( 97.76 % complete ) and 7414 restraints for refining 7715 atoms. 544 conditional restraints added. Observations/parameters ratio is 3.24 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1990 (Rfree = 0.000) for 7715 atoms. Found 137 (137 requested) and removed 75 (114 requested) atoms. Cycle 42: After refmac, R = 0.1863 (Rfree = 0.000) for 7767 atoms. Found 134 (134 requested) and removed 52 (115 requested) atoms. Cycle 43: After refmac, R = 0.1810 (Rfree = 0.000) for 7843 atoms. Found 135 (135 requested) and removed 72 (116 requested) atoms. Cycle 44: After refmac, R = 0.1779 (Rfree = 0.000) for 7896 atoms. Found 132 (132 requested) and removed 82 (117 requested) atoms. Cycle 45: After refmac, R = 0.1754 (Rfree = 0.000) for 7936 atoms. Found 127 (127 requested) and removed 82 (118 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.27 1.63 NCS extension: 0 residues added, 7981 seeds are put forward Round 1: 822 peptides, 14 chains. Longest chain 103 peptides. Score 0.814 Round 2: 823 peptides, 10 chains. Longest chain 140 peptides. Score 0.824 Round 3: 817 peptides, 14 chains. Longest chain 114 peptides. Score 0.812 Round 4: 820 peptides, 16 chains. Longest chain 159 peptides. Score 0.809 Round 5: 815 peptides, 17 chains. Longest chain 115 peptides. Score 0.804 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 10, Residues 813, Estimated correctness of the model 96.6 % 10 chains (813 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 149 A and 152 A Built loop between residues 70 C and 73 C Built loop between residues 103 C and 106 C Built loop between residues 70 B and 73 B Built loop between residues 107 B and 111 B Built loop between residues 149 D and 152 D 4 chains (826 residues) following loop building 4 chains (826 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 100039 reflections ( 97.76 % complete ) and 6881 restraints for refining 6709 atoms. Observations/parameters ratio is 3.73 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2449 (Rfree = 0.000) for 6709 atoms. Found 103 (103 requested) and removed 0 (103 requested) atoms. Cycle 47: After refmac, R = 0.2209 (Rfree = 0.000) for 6709 atoms. Found 106 (106 requested) and removed 1 (101 requested) atoms. Cycle 48: After refmac, R = 0.2056 (Rfree = 0.000) for 6709 atoms. Found 93 (107 requested) and removed 7 (103 requested) atoms. Cycle 49: After refmac, R = 0.1978 (Rfree = 0.000) for 6709 atoms. TimeTaking 108.05