Mon 24 Dec 08:00:54 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 1vp4-1.8-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/1vp4-1.8-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/1vp4-1.8-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vp4-1.8-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/1vp4-1.8-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vp4-1.8-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 08:00:59 GMT 2018 You are running ARP/wARP version 8.0 Entering warp_tracing.sh from COMMAND_LINE_SUBMISSION The working directory: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vp4-1.8-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vp4-1.8-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 982 and 0 Target number of residues in the AU: 982 Target solvent content: 0.5064 Checking the provided sequence file Detected sequence length: 425 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 850 Adjusted target solvent content: 0.57 Input MTZ file: 1vp4-1.8-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: 170 Cell parameters: 164.860 164.860 68.609 90.000 90.000 120.000 Input sequence file: 1vp4-1.8-parrot-noncs.fasta_lf Building free atoms model in initial map for 6800 target number of atoms Had to go as low as 0.55 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: 142.773 1.820 Wilson plot Bfac: 24.83 94163 reflections ( 98.74 % complete ) and 0 restraints for refining 7560 atoms. Observations/parameters ratio is 3.11 ------------------------------------------------------ Starting model: R = 0.3485 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.3021 (Rfree = 0.000) for 7560 atoms. Found 273 (338 requested) and removed 198 (169 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.13 1.94 NCS extension: 0 residues added, 7635 seeds are put forward Round 1: 594 peptides, 71 chains. Longest chain 42 peptides. Score 0.621 Round 2: 680 peptides, 44 chains. Longest chain 51 peptides. Score 0.800 Round 3: 715 peptides, 42 chains. Longest chain 79 peptides. Score 0.826 Round 4: 751 peptides, 27 chains. Longest chain 116 peptides. Score 0.881 Round 5: 758 peptides, 26 chains. Longest chain 81 peptides. Score 0.886 Taking the results from Round 5 Chains 28, Residues 732, Estimated correctness of the model 99.0 % 12 chains (624 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 59 A and 62 A Built loop between residues 271 A and 274 A Built loop between residues 336 A and 344 A Built loop between residues 272 B and 276 B Built loop between residues 338 B and 344 B 22 chains (747 residues) following loop building 7 chains (643 residues) in sequence following loop building ------------------------------------------------------ 94163 reflections ( 98.74 % complete ) and 8483 restraints for refining 7293 atoms. 2778 conditional restraints added. Observations/parameters ratio is 3.23 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2921 (Rfree = 0.000) for 7293 atoms. Found 317 (327 requested) and removed 173 (163 requested) atoms. Cycle 2: After refmac, R = 0.2628 (Rfree = 0.000) for 7405 atoms. Found 255 (326 requested) and removed 135 (166 requested) atoms. Cycle 3: After refmac, R = 0.2438 (Rfree = 0.000) for 7479 atoms. Found 197 (324 requested) and removed 82 (168 requested) atoms. Cycle 4: After refmac, R = 0.2323 (Rfree = 0.000) for 7562 atoms. Found 163 (326 requested) and removed 67 (170 requested) atoms. Cycle 5: After refmac, R = 0.2232 (Rfree = 0.000) for 7622 atoms. Found 170 (329 requested) and removed 70 (171 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.03 1.85 NCS extension: 38 residues added (60 deleted due to clashes), 7769 seeds are put forward Round 1: 785 peptides, 20 chains. Longest chain 111 peptides. Score 0.908 Round 2: 798 peptides, 15 chains. Longest chain 138 peptides. Score 0.921 Round 3: 802 peptides, 16 chains. Longest chain 136 peptides. Score 0.920 Round 4: 808 peptides, 13 chains. Longest chain 226 peptides. Score 0.927 Round 5: 805 peptides, 14 chains. Longest chain 134 peptides. Score 0.925 Taking the results from Round 4 Chains 14, Residues 795, Estimated correctness of the model 99.6 % 10 chains (667 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 28 A and 32 A Built loop between residues 115 A and 118 A Built loop between residues 130 A and 141 A Built loop between residues 198 A and 201 A Built loop between residues 336 B and 339 B Built loop between residues 368 B and 371 B 7 chains (810 residues) following loop building 4 chains (688 residues) in sequence following loop building ------------------------------------------------------ 94163 reflections ( 98.74 % complete ) and 8318 restraints for refining 7492 atoms. 2148 conditional restraints added. Observations/parameters ratio is 3.14 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2494 (Rfree = 0.000) for 7492 atoms. Found 213 (322 requested) and removed 179 (167 requested) atoms. Cycle 7: After refmac, R = 0.2265 (Rfree = 0.000) for 7519 atoms. Found 203 (317 requested) and removed 91 (168 requested) atoms. Cycle 8: After refmac, R = 0.2140 (Rfree = 0.000) for 7620 atoms. Found 158 (321 requested) and removed 60 (171 requested) atoms. Cycle 9: After refmac, R = 0.2062 (Rfree = 0.000) for 7708 atoms. Found 142 (324 requested) and removed 56 (172 requested) atoms. Cycle 10: After refmac, R = 0.2012 (Rfree = 0.000) for 7780 atoms. Found 128 (328 requested) and removed 72 (174 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.02 1.84 NCS extension: 106 residues added (154 deleted due to clashes), 7946 seeds are put forward Round 1: 804 peptides, 13 chains. Longest chain 135 peptides. Score 0.926 Round 2: 806 peptides, 14 chains. Longest chain 192 peptides. Score 0.925 Round 3: 809 peptides, 10 chains. Longest chain 222 peptides. Score 0.933 Round 4: 805 peptides, 14 chains. Longest chain 120 peptides. Score 0.925 Round 5: 809 peptides, 10 chains. Longest chain 222 peptides. Score 0.933 Taking the results from Round 5 Chains 11, Residues 799, Estimated correctness of the model 99.6 % 9 chains (778 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 115 A and 118 A Built loop between residues 139 A and 142 A Built loop between residues 184 A and 187 A Built loop between residues 198 A and 201 A Built loop between residues 132 B and 143 B Built loop between residues 198 B and 201 B Built loop between residues 288 B and 291 B 3 chains (813 residues) following loop building 2 chains (800 residues) in sequence following loop building ------------------------------------------------------ 94163 reflections ( 98.74 % complete ) and 7450 restraints for refining 7577 atoms. 812 conditional restraints added. Observations/parameters ratio is 3.11 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2135 (Rfree = 0.000) for 7577 atoms. Found 250 (312 requested) and removed 171 (169 requested) atoms. Cycle 12: After refmac, R = 0.2022 (Rfree = 0.000) for 7647 atoms. Found 188 (309 requested) and removed 101 (171 requested) atoms. Cycle 13: After refmac, R = 0.1955 (Rfree = 0.000) for 7725 atoms. Found 191 (304 requested) and removed 102 (173 requested) atoms. Cycle 14: After refmac, R = 0.1918 (Rfree = 0.000) for 7806 atoms. Found 210 (301 requested) and removed 116 (175 requested) atoms. Cycle 15: After refmac, R = 0.1880 (Rfree = 0.000) for 7894 atoms. Found 222 (297 requested) and removed 143 (177 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.01 1.83 NCS extension: 12 residues added (10 deleted due to clashes), 7986 seeds are put forward Round 1: 807 peptides, 12 chains. Longest chain 135 peptides. Score 0.929 Round 2: 811 peptides, 9 chains. Longest chain 225 peptides. Score 0.935 Round 3: 809 peptides, 15 chains. Longest chain 135 peptides. Score 0.924 Round 4: 816 peptides, 10 chains. Longest chain 225 peptides. Score 0.934 Round 5: 814 peptides, 11 chains. Longest chain 135 peptides. Score 0.932 Taking the results from Round 2 Chains 12, Residues 802, Estimated correctness of the model 99.6 % 8 chains (784 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 115 A and 118 A Built loop between residues 138 A and 141 A Built loop between residues 198 A and 201 A Built loop between residues 137 B and 143 B Built loop between residues 198 B and 201 B 6 chains (812 residues) following loop building 3 chains (797 residues) in sequence following loop building ------------------------------------------------------ 94163 reflections ( 98.74 % complete ) and 7531 restraints for refining 7566 atoms. 917 conditional restraints added. Observations/parameters ratio is 3.11 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2038 (Rfree = 0.000) for 7566 atoms. Found 272 (278 requested) and removed 148 (169 requested) atoms. Cycle 17: After refmac, R = 0.1968 (Rfree = 0.000) for 7686 atoms. Found 193 (275 requested) and removed 118 (172 requested) atoms. Cycle 18: After refmac, R = 0.1909 (Rfree = 0.000) for 7756 atoms. Found 209 (271 requested) and removed 84 (173 requested) atoms. Cycle 19: After refmac, R = 0.1889 (Rfree = 0.000) for 7876 atoms. Found 169 (275 requested) and removed 119 (176 requested) atoms. Cycle 20: After refmac, R = 0.1890 (Rfree = 0.000) for 7921 atoms. Found 190 (270 requested) and removed 136 (177 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.01 1.83 NCS extension: 13 residues added (16 deleted due to clashes), 7989 seeds are put forward Round 1: 817 peptides, 12 chains. Longest chain 135 peptides. Score 0.931 Round 2: 816 peptides, 11 chains. Longest chain 225 peptides. Score 0.933 Round 3: 817 peptides, 13 chains. Longest chain 135 peptides. Score 0.930 Round 4: 818 peptides, 10 chains. Longest chain 225 peptides. Score 0.935 Round 5: 816 peptides, 13 chains. Longest chain 135 peptides. Score 0.929 Taking the results from Round 4 Chains 11, Residues 808, Estimated correctness of the model 99.6 % 9 chains (802 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 59 A and 62 A Built loop between residues 140 A and 143 A Built loop between residues 198 A and 201 A Built loop between residues 335 A and 338 A Built loop between residues 137 B and 143 B Built loop between residues 198 B and 201 B 4 chains (820 residues) following loop building 3 chains (817 residues) in sequence following loop building ------------------------------------------------------ 94163 reflections ( 98.74 % complete ) and 7413 restraints for refining 7608 atoms. 687 conditional restraints added. Observations/parameters ratio is 3.09 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2032 (Rfree = 0.000) for 7608 atoms. Found 252 (252 requested) and removed 148 (170 requested) atoms. Cycle 22: After refmac, R = 0.1933 (Rfree = 0.000) for 7710 atoms. Found 215 (248 requested) and removed 87 (172 requested) atoms. Cycle 23: After refmac, R = 0.1879 (Rfree = 0.000) for 7830 atoms. Found 199 (253 requested) and removed 101 (175 requested) atoms. Cycle 24: After refmac, R = 0.1861 (Rfree = 0.000) for 7923 atoms. Found 209 (248 requested) and removed 131 (177 requested) atoms. Cycle 25: After refmac, R = 0.1849 (Rfree = 0.000) for 7991 atoms. Found 218 (243 requested) and removed 167 (179 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.01 1.83 NCS extension: 10 residues added (8 deleted due to clashes), 8057 seeds are put forward Round 1: 819 peptides, 12 chains. Longest chain 135 peptides. Score 0.932 Round 2: 817 peptides, 11 chains. Longest chain 225 peptides. Score 0.933 Round 3: 817 peptides, 12 chains. Longest chain 135 peptides. Score 0.931 Round 4: 812 peptides, 9 chains. Longest chain 225 peptides. Score 0.935 Round 5: 815 peptides, 10 chains. Longest chain 135 peptides. Score 0.934 Taking the results from Round 4 Chains 11, Residues 803, Estimated correctness of the model 99.6 % 8 chains (794 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 59 A and 62 A Built loop between residues 140 A and 143 A Built loop between residues 198 A and 201 A Built loop between residues 26 B and 32 B Built loop between residues 140 B and 143 B Built loop between residues 198 B and 201 B 4 chains (817 residues) following loop building 2 chains (809 residues) in sequence following loop building ------------------------------------------------------ 94163 reflections ( 98.74 % complete ) and 7476 restraints for refining 7614 atoms. 791 conditional restraints added. Observations/parameters ratio is 3.09 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2019 (Rfree = 0.000) for 7614 atoms. Found 225 (225 requested) and removed 131 (170 requested) atoms. Cycle 27: After refmac, R = 0.1910 (Rfree = 0.000) for 7703 atoms. Found 209 (221 requested) and removed 80 (172 requested) atoms. Cycle 28: After refmac, R = 0.1867 (Rfree = 0.000) for 7827 atoms. Found 203 (225 requested) and removed 113 (175 requested) atoms. Cycle 29: After refmac, R = 0.1849 (Rfree = 0.000) for 7912 atoms. Found 196 (219 requested) and removed 126 (177 requested) atoms. Cycle 30: After refmac, R = 0.1851 (Rfree = 0.000) for 7971 atoms. Found 209 (214 requested) and removed 166 (178 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.00 1.82 NCS extension: 8 residues added (8 deleted due to clashes), 8026 seeds are put forward Round 1: 807 peptides, 13 chains. Longest chain 135 peptides. Score 0.927 Round 2: 815 peptides, 8 chains. Longest chain 225 peptides. Score 0.938 Round 3: 813 peptides, 11 chains. Longest chain 135 peptides. Score 0.932 Round 4: 813 peptides, 8 chains. Longest chain 225 peptides. Score 0.937 Round 5: 808 peptides, 15 chains. Longest chain 135 peptides. Score 0.924 Taking the results from Round 2 Chains 11, Residues 807, Estimated correctness of the model 99.7 % 7 chains (791 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 28 A and 36 A Built loop between residues 140 A and 143 A Built loop between residues 198 A and 201 A Built loop between residues 138 B and 143 B Built loop between residues 198 B and 201 B 4 chains (818 residues) following loop building 2 chains (808 residues) in sequence following loop building ------------------------------------------------------ 94163 reflections ( 98.74 % complete ) and 7444 restraints for refining 7580 atoms. 761 conditional restraints added. Observations/parameters ratio is 3.11 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1993 (Rfree = 0.000) for 7580 atoms. Found 197 (197 requested) and removed 125 (169 requested) atoms. Cycle 32: After refmac, R = 0.1899 (Rfree = 0.000) for 7647 atoms. Found 192 (192 requested) and removed 74 (171 requested) atoms. Cycle 33: After refmac, R = 0.1845 (Rfree = 0.000) for 7759 atoms. Found 195 (195 requested) and removed 94 (174 requested) atoms. Failed to save intermediate PDB Cycle 34: After refmac, R = 0.1826 (Rfree = 0.000) for 7858 atoms. Found 197 (197 requested) and removed 147 (176 requested) atoms. Cycle 35: After refmac, R = 0.1803 (Rfree = 0.000) for 7900 atoms. Found 191 (191 requested) and removed 122 (177 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.01 1.83 NCS extension: 9 residues added (11 deleted due to clashes), 7983 seeds are put forward Round 1: 805 peptides, 12 chains. Longest chain 135 peptides. Score 0.928 Round 2: 807 peptides, 13 chains. Longest chain 225 peptides. Score 0.927 Round 3: 807 peptides, 12 chains. Longest chain 135 peptides. Score 0.929 Round 4: 810 peptides, 11 chains. Longest chain 222 peptides. Score 0.931 Round 5: 810 peptides, 12 chains. Longest chain 169 peptides. Score 0.930 Taking the results from Round 4 Chains 14, Residues 799, Estimated correctness of the model 99.6 % 11 chains (796 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 26 A and 32 A Built loop between residues 115 A and 118 A Built loop between residues 139 A and 142 A Built loop between residues 184 A and 187 A Built loop between residues 198 A and 201 A Built loop between residues 115 B and 118 B Built loop between residues 140 B and 144 B Built loop between residues 198 B and 201 B Built loop between residues 258 B and 261 B 4 chains (820 residues) following loop building 2 chains (818 residues) in sequence following loop building ------------------------------------------------------ 94163 reflections ( 98.74 % complete ) and 7409 restraints for refining 7600 atoms. 682 conditional restraints added. Observations/parameters ratio is 3.10 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1976 (Rfree = 0.000) for 7600 atoms. Found 177 (177 requested) and removed 118 (170 requested) atoms. Cycle 37: After refmac, R = 0.1869 (Rfree = 0.000) for 7651 atoms. Found 171 (171 requested) and removed 56 (171 requested) atoms. Cycle 38: After refmac, R = 0.1815 (Rfree = 0.000) for 7763 atoms. Found 174 (174 requested) and removed 89 (174 requested) atoms. Cycle 39: After refmac, R = 0.1806 (Rfree = 0.000) for 7846 atoms. Found 175 (175 requested) and removed 139 (175 requested) atoms. Cycle 40: After refmac, R = 0.1794 (Rfree = 0.000) for 7880 atoms. Found 176 (176 requested) and removed 142 (176 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.00 1.82 NCS extension: 1 residues added (2 deleted due to clashes), 7919 seeds are put forward Round 1: 814 peptides, 10 chains. Longest chain 135 peptides. Score 0.934 Round 2: 815 peptides, 10 chains. Longest chain 225 peptides. Score 0.934 Round 3: 812 peptides, 13 chains. Longest chain 135 peptides. Score 0.928 Round 4: 816 peptides, 10 chains. Longest chain 225 peptides. Score 0.934 Round 5: 814 peptides, 12 chains. Longest chain 135 peptides. Score 0.930 Taking the results from Round 4 Chains 13, Residues 806, Estimated correctness of the model 99.6 % 10 chains (801 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 26 A and 31 A Built loop between residues 115 A and 118 A Built loop between residues 140 A and 143 A Built loop between residues 198 A and 201 A Built loop between residues 139 B and 142 B Built loop between residues 198 B and 201 B Built loop between residues 261 B and 264 B Built loop between residues 271 B and 274 B 4 chains (823 residues) following loop building 2 chains (819 residues) in sequence following loop building ------------------------------------------------------ 94163 reflections ( 98.74 % complete ) and 7416 restraints for refining 7599 atoms. 672 conditional restraints added. Observations/parameters ratio is 3.10 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1993 (Rfree = 0.000) for 7599 atoms. Found 170 (170 requested) and removed 134 (170 requested) atoms. Cycle 42: After refmac, R = 0.1875 (Rfree = 0.000) for 7630 atoms. Found 171 (171 requested) and removed 72 (171 requested) atoms. Cycle 43: After refmac, R = 0.1818 (Rfree = 0.000) for 7727 atoms. Found 173 (173 requested) and removed 86 (173 requested) atoms. Cycle 44: After refmac, R = 0.1792 (Rfree = 0.000) for 7810 atoms. Found 175 (175 requested) and removed 119 (175 requested) atoms. Failed to save intermediate PDB Cycle 45: After refmac, R = 0.1780 (Rfree = 0.000) for 7862 atoms. Found 176 (176 requested) and removed 131 (176 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.01 1.83 NCS extension: 9 residues added (7 deleted due to clashes), 7922 seeds are put forward Round 1: 812 peptides, 12 chains. Longest chain 135 peptides. Score 0.930 Round 2: 812 peptides, 11 chains. Longest chain 225 peptides. Score 0.932 Round 3: 813 peptides, 11 chains. Longest chain 135 peptides. Score 0.932 Round 4: 815 peptides, 9 chains. Longest chain 225 peptides. Score 0.936 Round 5: 813 peptides, 13 chains. Longest chain 135 peptides. Score 0.929 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 11, Residues 806, Estimated correctness of the model 99.7 % 9 chains (804 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 26 A and 32 A Built loop between residues 115 A and 118 A Built loop between residues 138 A and 141 A Built loop between residues 198 A and 201 A Built loop between residues 115 B and 118 B Built loop between residues 138 B and 141 B Built loop between residues 198 B and 201 B 3 chains (822 residues) following loop building 3 chains (822 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 94163 reflections ( 98.74 % complete ) and 6752 restraints for refining 6615 atoms. Observations/parameters ratio is 3.56 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2415 (Rfree = 0.000) for 6615 atoms. Found 148 (148 requested) and removed 0 (148 requested) atoms. Cycle 47: After refmac, R = 0.2214 (Rfree = 0.000) for 6615 atoms. Found 79 (151 requested) and removed 2 (151 requested) atoms. Cycle 48: After refmac, R = 0.2074 (Rfree = 0.000) for 6615 atoms. Found 36 (153 requested) and removed 6 (153 requested) atoms. Cycle 49: After refmac, R = 0.2008 (Rfree = 0.000) for 6615 atoms. TimeTaking 124.6