null Mon 24 Dec 08:04:22 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 1vme-1.8-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/1vme-1.8-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/1vme-1.8-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vme-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/1vme-1.8-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vme-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 08:04:27 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/1vme-1.8-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vme-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 901 and 0 Target number of residues in the AU: 901 Target solvent content: 0.4867 Checking the provided sequence file Detected sequence length: 410 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 820 Adjusted target solvent content: 0.53 Input MTZ file: 1vme-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: 4 Cell parameters: 55.242 95.831 90.130 90.000 95.426 90.000 Input sequence file: 1vme-1.8-parrot-noncs.fasta_lf Building free atoms model in initial map for 6560 target number of atoms Had to go as low as 0.35 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: 48.998 1.802 Wilson plot Bfac: 20.79 81220 reflections ( 94.25 % complete ) and 0 restraints for refining 7267 atoms. Observations/parameters ratio is 2.79 ------------------------------------------------------ Starting model: R = 0.3050 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2574 (Rfree = 0.000) for 7267 atoms. Found 335 (335 requested) and removed 169 (167 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.88 1.81 NCS extension: 0 residues added, 7433 seeds are put forward Round 1: 687 peptides, 40 chains. Longest chain 51 peptides. Score 0.849 Round 2: 729 peptides, 29 chains. Longest chain 96 peptides. Score 0.895 Round 3: 736 peptides, 25 chains. Longest chain 127 peptides. Score 0.906 Round 4: 749 peptides, 19 chains. Longest chain 120 peptides. Score 0.923 Round 5: 755 peptides, 20 chains. Longest chain 139 peptides. Score 0.922 Taking the results from Round 4 Chains 20, Residues 730, Estimated correctness of the model 99.5 % 13 chains (680 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 26 A Built loop between residues 109 A and 112 A Built loop between residues 160 A and 164 A Built loop between residues 206 A and 209 A Built loop between residues 327 A and 334 A Built loop between residues 390 A and 397 A Built loop between residues 201 B and 204 B Built loop between residues 279 B and 282 B Built loop between residues 328 B and 333 B 11 chains (760 residues) following loop building 4 chains (710 residues) in sequence following loop building ------------------------------------------------------ 81220 reflections ( 94.25 % complete ) and 7361 restraints for refining 6902 atoms. 1337 conditional restraints added. Observations/parameters ratio is 2.94 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2702 (Rfree = 0.000) for 6902 atoms. Found 263 (318 requested) and removed 175 (159 requested) atoms. Cycle 2: After refmac, R = 0.2288 (Rfree = 0.000) for 6975 atoms. Found 251 (316 requested) and removed 66 (161 requested) atoms. Cycle 3: After refmac, R = 0.2109 (Rfree = 0.000) for 7138 atoms. Found 201 (323 requested) and removed 59 (165 requested) atoms. Cycle 4: After refmac, R = 0.1995 (Rfree = 0.000) for 7255 atoms. Found 189 (328 requested) and removed 63 (167 requested) atoms. Cycle 5: After refmac, R = 0.1921 (Rfree = 0.000) for 7365 atoms. Found 167 (333 requested) and removed 74 (170 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.86 1.79 NCS extension: 20 residues added (365 deleted due to clashes), 7481 seeds are put forward Round 1: 769 peptides, 13 chains. Longest chain 170 peptides. Score 0.939 Round 2: 772 peptides, 12 chains. Longest chain 200 peptides. Score 0.941 Round 3: 769 peptides, 16 chains. Longest chain 151 peptides. Score 0.933 Round 4: 771 peptides, 13 chains. Longest chain 200 peptides. Score 0.939 Round 5: 773 peptides, 15 chains. Longest chain 161 peptides. Score 0.936 Taking the results from Round 2 Chains 14, Residues 760, Estimated correctness of the model 99.7 % 12 chains (756 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 26 A Built loop between residues 159 A and 164 A Built loop between residues 190 A and 193 A Built loop between residues 329 A and 334 A Built loop between residues 362 A and 372 A Built loop between residues 390 A and 394 A Built loop between residues 41 B and 44 B Built loop between residues 161 B and 164 B Built loop between residues 362 B and 372 B Built loop between residues 390 B and 395 B 3 chains (799 residues) following loop building 2 chains (798 residues) in sequence following loop building ------------------------------------------------------ 81220 reflections ( 94.25 % complete ) and 7066 restraints for refining 7335 atoms. 487 conditional restraints added. Observations/parameters ratio is 2.77 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2111 (Rfree = 0.000) for 7335 atoms. Found 262 (331 requested) and removed 183 (169 requested) atoms. Cycle 7: After refmac, R = 0.1949 (Rfree = 0.000) for 7407 atoms. Found 206 (327 requested) and removed 87 (170 requested) atoms. Cycle 8: After refmac, R = 0.1862 (Rfree = 0.000) for 7523 atoms. Found 188 (333 requested) and removed 92 (173 requested) atoms. Cycle 9: After refmac, R = 0.1817 (Rfree = 0.000) for 7609 atoms. Found 182 (337 requested) and removed 99 (175 requested) atoms. Cycle 10: After refmac, R = 0.1780 (Rfree = 0.000) for 7687 atoms. Found 176 (333 requested) and removed 108 (177 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.86 1.79 NCS extension: 0 residues added, 7764 seeds are put forward Round 1: 777 peptides, 11 chains. Longest chain 168 peptides. Score 0.944 Round 2: 781 peptides, 13 chains. Longest chain 168 peptides. Score 0.941 Round 3: 784 peptides, 12 chains. Longest chain 203 peptides. Score 0.944 Round 4: 778 peptides, 14 chains. Longest chain 138 peptides. Score 0.939 Round 5: 777 peptides, 14 chains. Longest chain 203 peptides. Score 0.939 Taking the results from Round 3 Chains 15, Residues 772, Estimated correctness of the model 99.7 % 11 chains (738 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 23 A and 27 A Built loop between residues 160 A and 163 A Built loop between residues 23 B and 26 B Built loop between residues 97 B and 101 B Built loop between residues 249 B and 252 B Built loop between residues 330 B and 333 B 9 chains (786 residues) following loop building 5 chains (752 residues) in sequence following loop building ------------------------------------------------------ 81220 reflections ( 94.25 % complete ) and 7418 restraints for refining 7371 atoms. 1080 conditional restraints added. Observations/parameters ratio is 2.75 ------------------------------------------------------ Cycle 11: After refmac, R = 0.1987 (Rfree = 0.000) for 7371 atoms. Found 245 (312 requested) and removed 136 (169 requested) atoms. Cycle 12: After refmac, R = 0.1866 (Rfree = 0.000) for 7471 atoms. Found 208 (310 requested) and removed 79 (172 requested) atoms. Cycle 13: After refmac, R = 0.1800 (Rfree = 0.000) for 7599 atoms. Found 163 (315 requested) and removed 83 (175 requested) atoms. Cycle 14: After refmac, R = 0.1765 (Rfree = 0.000) for 7668 atoms. Found 179 (312 requested) and removed 92 (177 requested) atoms. Cycle 15: After refmac, R = 0.1733 (Rfree = 0.000) for 7750 atoms. Found 162 (307 requested) and removed 107 (178 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.86 1.79 NCS extension: 27 residues added (525 deleted due to clashes), 7837 seeds are put forward Round 1: 780 peptides, 13 chains. Longest chain 201 peptides. Score 0.941 Round 2: 784 peptides, 11 chains. Longest chain 201 peptides. Score 0.945 Round 3: 782 peptides, 12 chains. Longest chain 171 peptides. Score 0.943 Round 4: 779 peptides, 15 chains. Longest chain 119 peptides. Score 0.938 Round 5: 775 peptides, 14 chains. Longest chain 137 peptides. Score 0.938 Taking the results from Round 2 Chains 14, Residues 773, Estimated correctness of the model 99.7 % 10 chains (651 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 23 A and 26 A Built loop between residues 41 A and 44 A Built loop between residues 160 A and 163 A Built loop between residues 22 B and 26 B Built loop between residues 291 B and 294 B 9 chains (784 residues) following loop building 5 chains (662 residues) in sequence following loop building ------------------------------------------------------ 81220 reflections ( 94.25 % complete ) and 8187 restraints for refining 7376 atoms. 2224 conditional restraints added. Observations/parameters ratio is 2.75 ------------------------------------------------------ Cycle 16: After refmac, R = 0.1981 (Rfree = 0.000) for 7376 atoms. Found 286 (286 requested) and removed 142 (170 requested) atoms. Cycle 17: After refmac, R = 0.1878 (Rfree = 0.000) for 7516 atoms. Found 179 (291 requested) and removed 65 (173 requested) atoms. Cycle 18: After refmac, R = 0.1803 (Rfree = 0.000) for 7625 atoms. Found 175 (295 requested) and removed 64 (175 requested) atoms. Cycle 19: After refmac, R = 0.1754 (Rfree = 0.000) for 7728 atoms. Found 180 (299 requested) and removed 90 (178 requested) atoms. Cycle 20: After refmac, R = 0.1737 (Rfree = 0.000) for 7806 atoms. Found 170 (302 requested) and removed 97 (180 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.86 1.79 NCS extension: 11 residues added (372 deleted due to clashes), 7894 seeds are put forward Round 1: 781 peptides, 13 chains. Longest chain 169 peptides. Score 0.941 Round 2: 783 peptides, 8 chains. Longest chain 201 peptides. Score 0.950 Round 3: 776 peptides, 13 chains. Longest chain 172 peptides. Score 0.940 Round 4: 780 peptides, 13 chains. Longest chain 168 peptides. Score 0.941 Round 5: 780 peptides, 14 chains. Longest chain 155 peptides. Score 0.940 Taking the results from Round 2 Chains 8, Residues 775, Estimated correctness of the model 99.8 % 8 chains (775 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 23 A and 27 A Built loop between residues 161 A and 164 A Built loop between residues 362 A and 372 A Built loop between residues 22 B and 25 B Built loop between residues 161 B and 164 B Built loop between residues 363 B and 369 B 2 chains (798 residues) following loop building 2 chains (798 residues) in sequence following loop building ------------------------------------------------------ 81220 reflections ( 94.25 % complete ) and 7170 restraints for refining 7547 atoms. 592 conditional restraints added. Observations/parameters ratio is 2.69 ------------------------------------------------------ Cycle 21: After refmac, R = 0.1959 (Rfree = 0.000) for 7547 atoms. Found 285 (285 requested) and removed 178 (173 requested) atoms. Cycle 22: After refmac, R = 0.1862 (Rfree = 0.000) for 7645 atoms. Found 212 (282 requested) and removed 93 (176 requested) atoms. Cycle 23: After refmac, R = 0.1788 (Rfree = 0.000) for 7759 atoms. Found 183 (286 requested) and removed 91 (178 requested) atoms. Cycle 24: After refmac, R = 0.1760 (Rfree = 0.000) for 7846 atoms. Found 178 (290 requested) and removed 108 (181 requested) atoms. Cycle 25: After refmac, R = 0.1742 (Rfree = 0.000) for 7906 atoms. Found 196 (285 requested) and removed 125 (182 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.86 1.79 NCS extension: 26 residues added (43 deleted due to clashes), 8009 seeds are put forward Round 1: 782 peptides, 11 chains. Longest chain 168 peptides. Score 0.945 Round 2: 775 peptides, 14 chains. Longest chain 168 peptides. Score 0.938 Round 3: 778 peptides, 12 chains. Longest chain 138 peptides. Score 0.942 Round 4: 773 peptides, 17 chains. Longest chain 139 peptides. Score 0.933 Round 5: 772 peptides, 14 chains. Longest chain 167 peptides. Score 0.938 Taking the results from Round 1 Chains 15, Residues 771, Estimated correctness of the model 99.7 % 11 chains (762 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 23 A and 26 A Built loop between residues 161 A and 164 A Built loop between residues 362 A and 367 A Built loop between residues 22 B and 26 B Built loop between residues 161 B and 164 B Built loop between residues 190 B and 193 B 9 chains (786 residues) following loop building 5 chains (777 residues) in sequence following loop building ------------------------------------------------------ 81220 reflections ( 94.25 % complete ) and 7375 restraints for refining 7504 atoms. 939 conditional restraints added. Observations/parameters ratio is 2.71 ------------------------------------------------------ Cycle 26: After refmac, R = 0.1948 (Rfree = 0.000) for 7504 atoms. Found 263 (263 requested) and removed 144 (173 requested) atoms. Cycle 27: After refmac, R = 0.1852 (Rfree = 0.000) for 7616 atoms. Found 212 (260 requested) and removed 70 (175 requested) atoms. Cycle 28: After refmac, R = 0.1788 (Rfree = 0.000) for 7746 atoms. Found 163 (264 requested) and removed 78 (178 requested) atoms. Cycle 29: After refmac, R = 0.1746 (Rfree = 0.000) for 7827 atoms. Found 157 (267 requested) and removed 94 (180 requested) atoms. Cycle 30: After refmac, R = 0.1725 (Rfree = 0.000) for 7877 atoms. Found 174 (261 requested) and removed 104 (181 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.86 1.79 NCS extension: 0 residues added (3 deleted due to clashes), 7950 seeds are put forward Round 1: 774 peptides, 15 chains. Longest chain 168 peptides. Score 0.936 Round 2: 784 peptides, 9 chains. Longest chain 168 peptides. Score 0.949 Round 3: 778 peptides, 13 chains. Longest chain 171 peptides. Score 0.941 Round 4: 777 peptides, 12 chains. Longest chain 137 peptides. Score 0.942 Round 5: 775 peptides, 16 chains. Longest chain 137 peptides. Score 0.935 Taking the results from Round 2 Chains 11, Residues 775, Estimated correctness of the model 99.8 % 9 chains (772 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 23 A and 26 A Built loop between residues 161 A and 164 A Built loop between residues 330 A and 334 A Built loop between residues 23 B and 27 B Built loop between residues 161 B and 164 B Built loop between residues 278 B and 282 B Built loop between residues 360 B and 371 B 3 chains (798 residues) following loop building 2 chains (797 residues) in sequence following loop building ------------------------------------------------------ 81220 reflections ( 94.25 % complete ) and 7149 restraints for refining 7528 atoms. 579 conditional restraints added. Observations/parameters ratio is 2.70 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1946 (Rfree = 0.000) for 7528 atoms. Found 243 (243 requested) and removed 175 (173 requested) atoms. Cycle 32: After refmac, R = 0.1847 (Rfree = 0.000) for 7587 atoms. Found 219 (238 requested) and removed 86 (175 requested) atoms. Cycle 33: After refmac, R = 0.1800 (Rfree = 0.000) for 7713 atoms. Found 176 (241 requested) and removed 99 (177 requested) atoms. Cycle 34: After refmac, R = 0.1762 (Rfree = 0.000) for 7785 atoms. Found 188 (237 requested) and removed 104 (179 requested) atoms. Cycle 35: After refmac, R = 0.1753 (Rfree = 0.000) for 7861 atoms. Found 197 (232 requested) and removed 122 (181 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.86 1.79 NCS extension: 0 residues added, 7943 seeds are put forward Round 1: 778 peptides, 15 chains. Longest chain 166 peptides. Score 0.937 Round 2: 784 peptides, 10 chains. Longest chain 168 peptides. Score 0.947 Round 3: 783 peptides, 11 chains. Longest chain 168 peptides. Score 0.945 Round 4: 779 peptides, 14 chains. Longest chain 137 peptides. Score 0.939 Round 5: 780 peptides, 15 chains. Longest chain 137 peptides. Score 0.938 Taking the results from Round 2 Chains 12, Residues 774, Estimated correctness of the model 99.8 % 10 chains (770 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 26 A Built loop between residues 161 A and 164 A Built loop between residues 330 A and 333 A Built loop between residues 363 A and 367 A Built loop between residues 23 B and 27 B Built loop between residues 162 B and 165 B Built loop between residues 278 B and 281 B 5 chains (791 residues) following loop building 3 chains (787 residues) in sequence following loop building ------------------------------------------------------ 81220 reflections ( 94.25 % complete ) and 7176 restraints for refining 7508 atoms. 674 conditional restraints added. Observations/parameters ratio is 2.70 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1931 (Rfree = 0.000) for 7508 atoms. Found 215 (215 requested) and removed 139 (173 requested) atoms. Cycle 37: After refmac, R = 0.1836 (Rfree = 0.000) for 7575 atoms. Found 209 (209 requested) and removed 83 (174 requested) atoms. Cycle 38: After refmac, R = 0.1774 (Rfree = 0.000) for 7694 atoms. Found 189 (213 requested) and removed 84 (177 requested) atoms. Cycle 39: After refmac, R = 0.1743 (Rfree = 0.000) for 7797 atoms. Found 174 (215 requested) and removed 105 (179 requested) atoms. Cycle 40: After refmac, R = 0.1724 (Rfree = 0.000) for 7859 atoms. Found 176 (210 requested) and removed 112 (181 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.86 1.79 NCS extension: 1 residues added (4 deleted due to clashes), 7929 seeds are put forward Round 1: 775 peptides, 13 chains. Longest chain 166 peptides. Score 0.940 Round 2: 782 peptides, 11 chains. Longest chain 167 peptides. Score 0.945 Round 3: 777 peptides, 12 chains. Longest chain 166 peptides. Score 0.942 Round 4: 780 peptides, 12 chains. Longest chain 168 peptides. Score 0.943 Round 5: 777 peptides, 15 chains. Longest chain 137 peptides. Score 0.937 Taking the results from Round 2 Chains 13, Residues 771, Estimated correctness of the model 99.7 % 11 chains (767 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 23 A and 26 A Built loop between residues 161 A and 164 A Built loop between residues 329 A and 333 A Built loop between residues 22 B and 26 B Built loop between residues 103 B and 106 B Built loop between residues 161 B and 164 B Built loop between residues 190 B and 193 B Built loop between residues 330 B and 334 B 5 chains (790 residues) following loop building 3 chains (786 residues) in sequence following loop building ------------------------------------------------------ 81220 reflections ( 94.25 % complete ) and 7218 restraints for refining 7524 atoms. 727 conditional restraints added. Observations/parameters ratio is 2.70 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1915 (Rfree = 0.000) for 7524 atoms. Found 194 (194 requested) and removed 145 (173 requested) atoms. Cycle 42: After refmac, R = 0.1816 (Rfree = 0.000) for 7568 atoms. Found 188 (188 requested) and removed 54 (174 requested) atoms. Cycle 43: After refmac, R = 0.1762 (Rfree = 0.000) for 7694 atoms. Found 168 (192 requested) and removed 82 (177 requested) atoms. Cycle 44: After refmac, R = 0.1737 (Rfree = 0.000) for 7777 atoms. Found 177 (193 requested) and removed 98 (179 requested) atoms. Cycle 45: After refmac, R = 0.1725 (Rfree = 0.000) for 7847 atoms. Found 166 (188 requested) and removed 99 (181 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.86 1.79 NCS extension: 1 residues added (17 deleted due to clashes), 7919 seeds are put forward Round 1: 777 peptides, 13 chains. Longest chain 168 peptides. Score 0.941 Round 2: 777 peptides, 12 chains. Longest chain 200 peptides. Score 0.942 Round 3: 769 peptides, 15 chains. Longest chain 165 peptides. Score 0.935 Round 4: 773 peptides, 12 chains. Longest chain 167 peptides. Score 0.941 Round 5: 770 peptides, 17 chains. Longest chain 147 peptides. Score 0.932 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 13, Residues 765, Estimated correctness of the model 99.7 % 12 chains (764 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 23 A and 27 A Built loop between residues 161 A and 164 A Built loop between residues 362 A and 371 A Built loop between residues 390 A and 394 A Built loop between residues 22 B and 26 B Built loop between residues 161 B and 164 B Built loop between residues 190 B and 193 B Built loop between residues 330 B and 334 B Built loop between residues 364 B and 369 B Built loop between residues 389 B and 393 B 3 chains (798 residues) following loop building 2 chains (797 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 81220 reflections ( 94.25 % complete ) and 6570 restraints for refining 6414 atoms. Observations/parameters ratio is 3.17 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2480 (Rfree = 0.000) for 6414 atoms. Found 129 (147 requested) and removed 0 (147 requested) atoms. Cycle 47: After refmac, R = 0.2231 (Rfree = 0.000) for 6414 atoms. Found 69 (150 requested) and removed 2 (150 requested) atoms. Cycle 48: After refmac, R = 0.2064 (Rfree = 0.000) for 6414 atoms. Found 36 (152 requested) and removed 3 (152 requested) atoms. Cycle 49: After refmac, R = 0.2041 (Rfree = 0.000) for 6414 atoms. Found 18 (153 requested) and removed 6 (153 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 09:36:03 GMT 2018 Job finished. TimeTaking 91.67 Used memory is bytes: 25358720