null Sun 23 Dec 22:22:55 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2g0t-2.7-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2g0t-2.7-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2g0t-2.7-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2g0t-2.7-parrot-hancs 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/hancs/ArpWArp/wArpResults/WorkingDir/2g0t-2.7-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2g0t-2.7-parrot-hancs ############### 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 ============================================================ Sun 23 Dec 22:23:04 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/hancs/ArpWArp/wArpResults/WorkingDir/2g0t-2.7-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2g0t-2.7-parrot-hancs/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 1027 and 0 Target number of residues in the AU: 1027 Target solvent content: 0.5256 Checking the provided sequence file Detected sequence length: 350 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 700 Adjusted target solvent content: 0.68 Input MTZ file: 2g0t-2.7-parrot-hancs.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: 213 Cell parameters: 191.568 191.568 191.568 90.000 90.000 90.000 Input sequence file: 2g0t-2.7-parrot-hancs.fasta_lf Building free atoms model in initial map for 5600 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 3 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: 29.560 2.670 Wilson plot Bfac: 29.18 34502 reflections ( 99.54 % complete ) and 0 restraints for refining 6284 atoms. Observations/parameters ratio is 1.37 ------------------------------------------------------ Starting model: R = 0.3608 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.3374 (Rfree = 0.000) for 6284 atoms. Found 94 (94 requested) and removed 49 (47 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.61 2.03 NCS extension: 0 residues added, 6329 seeds are put forward Round 1: 518 peptides, 73 chains. Longest chain 18 peptides. Score 0.501 Round 2: 549 peptides, 60 chains. Longest chain 29 peptides. Score 0.603 Round 3: 568 peptides, 57 chains. Longest chain 27 peptides. Score 0.636 Round 4: 580 peptides, 48 chains. Longest chain 49 peptides. Score 0.686 Round 5: 568 peptides, 45 chains. Longest chain 35 peptides. Score 0.688 Taking the results from Round 5 Chains 55, Residues 523, Estimated correctness of the model 78.9 % 15 chains (224 residues) have been docked in sequence ------------------------------------------------------ 34502 reflections ( 99.54 % complete ) and 8944 restraints for refining 5658 atoms. 6046 conditional restraints added. Observations/parameters ratio is 1.52 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3499 (Rfree = 0.000) for 5658 atoms. Found 85 (85 requested) and removed 63 (42 requested) atoms. Cycle 2: After refmac, R = 0.3151 (Rfree = 0.000) for 5652 atoms. Found 85 (85 requested) and removed 48 (42 requested) atoms. Cycle 3: After refmac, R = 0.2981 (Rfree = 0.000) for 5634 atoms. Found 85 (85 requested) and removed 46 (42 requested) atoms. Cycle 4: After refmac, R = 0.2897 (Rfree = 0.000) for 5631 atoms. Found 58 (85 requested) and removed 43 (42 requested) atoms. Cycle 5: After refmac, R = 0.2840 (Rfree = 0.000) for 5621 atoms. Found 74 (84 requested) and removed 42 (42 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.46 1.91 NCS extension: 23 residues added (10 deleted due to clashes), 5685 seeds are put forward Round 1: 569 peptides, 50 chains. Longest chain 33 peptides. Score 0.668 Round 2: 596 peptides, 42 chains. Longest chain 48 peptides. Score 0.724 Round 3: 605 peptides, 38 chains. Longest chain 57 peptides. Score 0.746 Round 4: 618 peptides, 36 chains. Longest chain 51 peptides. Score 0.762 Round 5: 603 peptides, 40 chains. Longest chain 48 peptides. Score 0.737 Taking the results from Round 4 Chains 39, Residues 582, Estimated correctness of the model 87.1 % 16 chains (406 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 146 A and 157 A Built loop between residues 207 A and 216 A Built loop between residues 211 B and 214 B Built loop between residues 229 B and 232 B 33 chains (595 residues) following loop building 12 chains (428 residues) in sequence following loop building ------------------------------------------------------ 34502 reflections ( 99.54 % complete ) and 7148 restraints for refining 5667 atoms. 3137 conditional restraints added. Observations/parameters ratio is 1.52 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2930 (Rfree = 0.000) for 5667 atoms. Found 85 (85 requested) and removed 57 (42 requested) atoms. Cycle 7: After refmac, R = 0.2752 (Rfree = 0.000) for 5678 atoms. Found 83 (83 requested) and removed 45 (42 requested) atoms. Cycle 8: After refmac, R = 0.2646 (Rfree = 0.000) for 5680 atoms. Found 82 (82 requested) and removed 42 (42 requested) atoms. Cycle 9: After refmac, R = 0.2558 (Rfree = 0.000) for 5700 atoms. Found 73 (81 requested) and removed 44 (43 requested) atoms. Cycle 10: After refmac, R = 0.2456 (Rfree = 0.000) for 5717 atoms. Found 53 (79 requested) and removed 49 (43 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.43 1.89 NCS extension: 293 residues added (247 deleted due to clashes), 6028 seeds are put forward Round 1: 607 peptides, 30 chains. Longest chain 95 peptides. Score 0.776 Round 2: 617 peptides, 26 chains. Longest chain 60 peptides. Score 0.796 Round 3: 635 peptides, 26 chains. Longest chain 71 peptides. Score 0.806 Round 4: 641 peptides, 26 chains. Longest chain 56 peptides. Score 0.810 Round 5: 634 peptides, 31 chains. Longest chain 77 peptides. Score 0.790 Taking the results from Round 4 Chains 34, Residues 615, Estimated correctness of the model 91.5 % 20 chains (532 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 98 A and 105 A Built loop between residues 126 A and 131 A Built loop between residues 184 A and 187 A Built loop between residues 197 A and 202 A Built loop between residues 205 A and 208 A Built loop between residues 262 A and 265 A Built loop between residues 306 A and 309 A Built loop between residues 28 B and 35 B Built loop between residues 64 B and 67 B Built loop between residues 107 B and 111 B Built loop between residues 128 B and 134 B Built loop between residues 192 B and 196 B Built loop between residues 211 B and 214 B Built loop between residues 260 B and 263 B Built loop between residues 315 B and 318 B 13 chains (649 residues) following loop building 5 chains (579 residues) in sequence following loop building ------------------------------------------------------ 34502 reflections ( 99.54 % complete ) and 6181 restraints for refining 5804 atoms. 1385 conditional restraints added. Observations/parameters ratio is 1.49 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2702 (Rfree = 0.000) for 5804 atoms. Found 78 (78 requested) and removed 55 (43 requested) atoms. Cycle 12: After refmac, R = 0.2469 (Rfree = 0.000) for 5797 atoms. Found 77 (77 requested) and removed 48 (43 requested) atoms. Cycle 13: After refmac, R = 0.2339 (Rfree = 0.000) for 5791 atoms. Found 75 (75 requested) and removed 46 (43 requested) atoms. Cycle 14: After refmac, R = 0.2159 (Rfree = 0.000) for 5802 atoms. Found 73 (73 requested) and removed 45 (43 requested) atoms. Cycle 15: After refmac, R = 0.2062 (Rfree = 0.000) for 5814 atoms. Found 71 (71 requested) and removed 49 (43 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.39 1.86 NCS extension: 127 residues added (179 deleted due to clashes), 5977 seeds are put forward Round 1: 632 peptides, 18 chains. Longest chain 145 peptides. Score 0.830 Round 2: 653 peptides, 16 chains. Longest chain 168 peptides. Score 0.846 Round 3: 648 peptides, 22 chains. Longest chain 76 peptides. Score 0.826 Round 4: 650 peptides, 18 chains. Longest chain 95 peptides. Score 0.839 Round 5: 642 peptides, 26 chains. Longest chain 94 peptides. Score 0.810 Taking the results from Round 2 Chains 21, Residues 637, Estimated correctness of the model 94.2 % 13 chains (605 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 29 A and 35 A Built loop between residues 99 A and 104 A Built loop between residues 151 A and 158 A Built loop between residues 180 A and 183 A Built loop between residues 212 A and 215 A Built loop between residues 320 A and 324 A Built loop between residues 28 B and 32 B Built loop between residues 46 B and 49 B Built loop between residues 320 B and 324 B 10 chains (665 residues) following loop building 4 chains (635 residues) in sequence following loop building ------------------------------------------------------ 34502 reflections ( 99.54 % complete ) and 5884 restraints for refining 5795 atoms. 780 conditional restraints added. Observations/parameters ratio is 1.49 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2267 (Rfree = 0.000) for 5795 atoms. Found 70 (70 requested) and removed 63 (43 requested) atoms. Cycle 17: After refmac, R = 0.1979 (Rfree = 0.000) for 5783 atoms. Found 68 (68 requested) and removed 44 (43 requested) atoms. Cycle 18: After refmac, R = 0.1860 (Rfree = 0.000) for 5792 atoms. Found 66 (66 requested) and removed 47 (43 requested) atoms. Cycle 19: After refmac, R = 0.1803 (Rfree = 0.000) for 5790 atoms. Found 64 (64 requested) and removed 45 (43 requested) atoms. Cycle 20: After refmac, R = 0.1750 (Rfree = 0.000) for 5805 atoms. Found 63 (63 requested) and removed 48 (43 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.36 1.84 NCS extension: 41 residues added (133 deleted due to clashes), 5876 seeds are put forward Round 1: 653 peptides, 15 chains. Longest chain 124 peptides. Score 0.849 Round 2: 661 peptides, 9 chains. Longest chain 126 peptides. Score 0.869 Round 3: 661 peptides, 10 chains. Longest chain 215 peptides. Score 0.866 Round 4: 660 peptides, 14 chains. Longest chain 159 peptides. Score 0.855 Round 5: 649 peptides, 20 chains. Longest chain 128 peptides. Score 0.832 Taking the results from Round 2 Chains 14, Residues 652, Estimated correctness of the model 95.7 % 10 chains (641 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 100 A and 110 A Built loop between residues 180 A and 183 A Built loop between residues 307 A and 311 A Built loop between residues 72 B and 75 B Built loop between residues 98 B and 105 B Built loop between residues 128 B and 131 B Built loop between residues 210 B and 213 B Built loop between residues 322 B and 325 B 4 chains (672 residues) following loop building 2 chains (669 residues) in sequence following loop building ------------------------------------------------------ 34502 reflections ( 99.54 % complete ) and 5574 restraints for refining 5716 atoms. 318 conditional restraints added. Observations/parameters ratio is 1.51 ------------------------------------------------------ Cycle 21: After refmac, R = 0.1933 (Rfree = 0.000) for 5716 atoms. Found 59 (59 requested) and removed 55 (42 requested) atoms. Cycle 22: After refmac, R = 0.1814 (Rfree = 0.000) for 5713 atoms. Found 58 (58 requested) and removed 44 (43 requested) atoms. Cycle 23: After refmac, R = 0.1756 (Rfree = 0.000) for 5721 atoms. Found 57 (57 requested) and removed 44 (43 requested) atoms. Cycle 24: After refmac, R = 0.1718 (Rfree = 0.000) for 5729 atoms. Found 55 (55 requested) and removed 46 (43 requested) atoms. Cycle 25: After refmac, R = 0.1694 (Rfree = 0.000) for 5734 atoms. Found 53 (53 requested) and removed 45 (43 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.37 1.84 NCS extension: 2 residues added (1 deleted due to clashes), 5748 seeds are put forward Round 1: 659 peptides, 11 chains. Longest chain 216 peptides. Score 0.863 Round 2: 660 peptides, 9 chains. Longest chain 216 peptides. Score 0.868 Round 3: 652 peptides, 14 chains. Longest chain 174 peptides. Score 0.851 Round 4: 653 peptides, 14 chains. Longest chain 183 peptides. Score 0.852 Round 5: 659 peptides, 16 chains. Longest chain 154 peptides. Score 0.849 Taking the results from Round 2 Chains 12, Residues 651, Estimated correctness of the model 95.6 % 9 chains (647 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 61 A and 67 A Built loop between residues 102 A and 106 A Built loop between residues 128 A and 135 A Built loop between residues 103 B and 107 B Built loop between residues 153 B and 158 B Built loop between residues 271 B and 274 B Built loop between residues 322 B and 325 B 3 chains (673 residues) following loop building 2 chains (672 residues) in sequence following loop building ------------------------------------------------------ 34502 reflections ( 99.54 % complete ) and 5514 restraints for refining 5684 atoms. 232 conditional restraints added. Observations/parameters ratio is 1.52 ------------------------------------------------------ Cycle 26: After refmac, R = 0.1898 (Rfree = 0.000) for 5684 atoms. Found 51 (51 requested) and removed 49 (42 requested) atoms. Cycle 27: After refmac, R = 0.1757 (Rfree = 0.000) for 5682 atoms. Found 49 (49 requested) and removed 44 (42 requested) atoms. Cycle 28: After refmac, R = 0.1698 (Rfree = 0.000) for 5679 atoms. Found 48 (48 requested) and removed 43 (42 requested) atoms. Cycle 29: After refmac, R = 0.1663 (Rfree = 0.000) for 5681 atoms. Found 46 (46 requested) and removed 44 (42 requested) atoms. Cycle 30: After refmac, R = 0.1645 (Rfree = 0.000) for 5682 atoms. Found 44 (44 requested) and removed 44 (42 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.38 1.85 NCS extension: 39 residues added (13 deleted due to clashes), 5727 seeds are put forward Round 1: 662 peptides, 8 chains. Longest chain 215 peptides. Score 0.872 Round 2: 656 peptides, 12 chains. Longest chain 168 peptides. Score 0.858 Round 3: 647 peptides, 16 chains. Longest chain 126 peptides. Score 0.843 Round 4: 643 peptides, 18 chains. Longest chain 93 peptides. Score 0.835 Round 5: 655 peptides, 18 chains. Longest chain 151 peptides. Score 0.841 Taking the results from Round 1 Chains 9, Residues 654, Estimated correctness of the model 95.9 % 8 chains (653 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 28 A and 31 A Built loop between residues 102 A and 106 A Built loop between residues 127 A and 135 A Built loop between residues 153 B and 158 B Built loop between residues 180 B and 183 B Built loop between residues 226 B and 229 B 2 chains (673 residues) following loop building 2 chains (673 residues) in sequence following loop building ------------------------------------------------------ 34502 reflections ( 99.54 % complete ) and 5509 restraints for refining 5687 atoms. 219 conditional restraints added. Observations/parameters ratio is 1.52 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1829 (Rfree = 0.000) for 5687 atoms. Found 42 (42 requested) and removed 50 (42 requested) atoms. Cycle 32: After refmac, R = 0.1728 (Rfree = 0.000) for 5675 atoms. Found 42 (42 requested) and removed 43 (42 requested) atoms. Cycle 33: After refmac, R = 0.1678 (Rfree = 0.000) for 5670 atoms. Found 42 (42 requested) and removed 42 (42 requested) atoms. Cycle 34: After refmac, R = 0.1665 (Rfree = 0.000) for 5668 atoms. Found 42 (42 requested) and removed 44 (42 requested) atoms. Cycle 35: After refmac, R = 0.1657 (Rfree = 0.000) for 5664 atoms. Found 42 (42 requested) and removed 42 (42 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.37 1.84 NCS extension: 204 residues added (160 deleted due to clashes), 5876 seeds are put forward Round 1: 661 peptides, 7 chains. Longest chain 215 peptides. Score 0.874 Round 2: 660 peptides, 10 chains. Longest chain 215 peptides. Score 0.866 Round 3: 650 peptides, 15 chains. Longest chain 174 peptides. Score 0.847 Round 4: 652 peptides, 16 chains. Longest chain 155 peptides. Score 0.845 Round 5: 652 peptides, 13 chains. Longest chain 187 peptides. Score 0.854 Taking the results from Round 1 Chains 10, Residues 654, Estimated correctness of the model 96.0 % 8 chains (646 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 62 A and 65 A Built loop between residues 98 A and 105 A Built loop between residues 124 A and 135 A Built loop between residues 153 B and 158 B Built loop between residues 180 B and 183 B Built loop between residues 226 B and 229 B 2 chains (672 residues) following loop building 2 chains (672 residues) in sequence following loop building ------------------------------------------------------ 34502 reflections ( 99.54 % complete ) and 5533 restraints for refining 5674 atoms. 254 conditional restraints added. Observations/parameters ratio is 1.52 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1824 (Rfree = 0.000) for 5674 atoms. Found 42 (42 requested) and removed 55 (42 requested) atoms. Cycle 37: After refmac, R = 0.1732 (Rfree = 0.000) for 5656 atoms. Found 42 (42 requested) and removed 45 (42 requested) atoms. Cycle 38: After refmac, R = 0.1691 (Rfree = 0.000) for 5650 atoms. Found 42 (42 requested) and removed 42 (42 requested) atoms. Cycle 39: After refmac, R = 0.1693 (Rfree = 0.000) for 5648 atoms. Found 42 (42 requested) and removed 44 (42 requested) atoms. Cycle 40: After refmac, R = 0.1666 (Rfree = 0.000) for 5644 atoms. Found 42 (42 requested) and removed 42 (42 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.37 1.84 NCS extension: 190 residues added (147 deleted due to clashes), 5839 seeds are put forward Round 1: 663 peptides, 9 chains. Longest chain 216 peptides. Score 0.870 Round 2: 644 peptides, 16 chains. Longest chain 141 peptides. Score 0.842 Round 3: 654 peptides, 14 chains. Longest chain 151 peptides. Score 0.852 Round 4: 656 peptides, 17 chains. Longest chain 71 peptides. Score 0.845 Round 5: 648 peptides, 17 chains. Longest chain 131 peptides. Score 0.841 Taking the results from Round 1 Chains 12, Residues 654, Estimated correctness of the model 95.7 % 10 chains (647 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 101 A and 108 A Built loop between residues 127 A and 134 A Built loop between residues 58 B and 61 B Built loop between residues 69 B and 72 B Built loop between residues 153 B and 158 B Built loop between residues 180 B and 183 B Built loop between residues 226 B and 229 B Built loop between residues 321 B and 324 B 2 chains (673 residues) following loop building 2 chains (673 residues) in sequence following loop building ------------------------------------------------------ 34502 reflections ( 99.54 % complete ) and 5502 restraints for refining 5671 atoms. 207 conditional restraints added. Observations/parameters ratio is 1.52 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1818 (Rfree = 0.000) for 5671 atoms. Found 42 (42 requested) and removed 49 (42 requested) atoms. Cycle 42: After refmac, R = 0.1729 (Rfree = 0.000) for 5660 atoms. Found 42 (42 requested) and removed 43 (42 requested) atoms. Cycle 43: After refmac, R = 0.1687 (Rfree = 0.000) for 5658 atoms. Found 42 (42 requested) and removed 43 (42 requested) atoms. Cycle 44: After refmac, R = 0.1666 (Rfree = 0.000) for 5657 atoms. Found 42 (42 requested) and removed 44 (42 requested) atoms. Cycle 45: After refmac, R = 0.1657 (Rfree = 0.000) for 5653 atoms. Found 42 (42 requested) and removed 42 (42 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.37 1.84 NCS extension: 0 residues added, 5663 seeds are put forward Round 1: 652 peptides, 10 chains. Longest chain 193 peptides. Score 0.862 Round 2: 658 peptides, 12 chains. Longest chain 168 peptides. Score 0.859 Round 3: 652 peptides, 14 chains. Longest chain 126 peptides. Score 0.851 Round 4: 650 peptides, 15 chains. Longest chain 115 peptides. Score 0.847 Round 5: 641 peptides, 18 chains. Longest chain 89 peptides. Score 0.834 Taking the results from Round 1 Last building cycle: Chain fragments will be rearranged Chains 12, Residues 642, Estimated correctness of the model 95.3 % 10 chains (638 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 28 A and 31 A Built loop between residues 99 A and 106 A Built loop between residues 127 A and 135 A Built loop between residues 180 A and 183 A Built loop between residues 321 A and 325 A Built loop between residues 69 B and 72 B Built loop between residues 150 B and 157 B 5 chains (670 residues) following loop building 3 chains (666 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 34502 reflections ( 99.54 % complete ) and 5243 restraints for refining 5141 atoms. Observations/parameters ratio is 1.68 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2330 (Rfree = 0.000) for 5141 atoms. Found 38 (38 requested) and removed 0 (38 requested) atoms. Cycle 47: After refmac, R = 0.2198 (Rfree = 0.000) for 5141 atoms. Found 38 (38 requested) and removed 2 (38 requested) atoms. Cycle 48: After refmac, R = 0.2132 (Rfree = 0.000) for 5141 atoms. Found 39 (39 requested) and removed 5 (39 requested) atoms. Cycle 49: After refmac, R = 0.2088 (Rfree = 0.000) for 5141 atoms. Found 39 (39 requested) and removed 5 (39 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 03:36:02 GMT 2018 Job finished. TimeTaking 313.12 Used memory is bytes: 5137568