Mon 24 Dec 00:39:02 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 1z82-2.0-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/1z82-2.0-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/1z82-2.0-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1z82-2.0-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/1z82-2.0-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1z82-2.0-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 00:39:06 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/1z82-2.0-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/1z82-2.0-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 575 and 0 Target number of residues in the AU: 575 Target solvent content: 0.4891 Checking the provided sequence file Detected sequence length: 335 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 670 Adjusted target solvent content: 0.40 Input MTZ file: 1z82-2.0-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: 4 Cell parameters: 65.170 67.461 75.617 90.000 113.643 90.000 Input sequence file: 1z82-2.0-parrot-mrncs.fasta_lf Building free atoms model in initial map for 5360 target number of atoms Had to go as low as 0.40 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: 29.850 2.000 Wilson plot Bfac: 21.30 40537 reflections ( 99.47 % complete ) and 0 restraints for refining 5956 atoms. Observations/parameters ratio is 1.70 ------------------------------------------------------ Starting model: R = 0.3060 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2548 (Rfree = 0.000) for 5956 atoms. Found 110 (204 requested) and removed 108 (102 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.08 2.38 NCS extension: 0 residues added, 5958 seeds are put forward Round 1: 454 peptides, 54 chains. Longest chain 35 peptides. Score 0.712 Round 2: 525 peptides, 40 chains. Longest chain 33 peptides. Score 0.855 Round 3: 568 peptides, 24 chains. Longest chain 82 peptides. Score 0.926 Round 4: 589 peptides, 18 chains. Longest chain 117 peptides. Score 0.946 Round 5: 599 peptides, 12 chains. Longest chain 193 peptides. Score 0.960 Taking the results from Round 5 Chains 13, Residues 587, Estimated correctness of the model 99.8 % 12 chains (586 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 25 A and 28 A Built loop between residues 73 A and 82 A Built loop between residues 109 A and 112 A Built loop between residues 303 A and 306 A Built loop between residues 58 B and 61 B Built loop between residues 145 B and 148 B Built loop between residues 165 B and 169 B Built loop between residues 212 B and 215 B Built loop between residues 254 B and 257 B Built loop between residues 295 B and 300 B 2 chains (615 residues) following loop building 2 chains (615 residues) in sequence following loop building ------------------------------------------------------ 40537 reflections ( 99.47 % complete ) and 5633 restraints for refining 5494 atoms. 759 conditional restraints added. Observations/parameters ratio is 1.84 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2853 (Rfree = 0.000) for 5494 atoms. Found 140 (188 requested) and removed 106 (94 requested) atoms. Cycle 2: After refmac, R = 0.2545 (Rfree = 0.000) for 5501 atoms. Found 92 (185 requested) and removed 94 (94 requested) atoms. Cycle 3: After refmac, R = 0.2379 (Rfree = 0.000) for 5441 atoms. Found 98 (180 requested) and removed 94 (94 requested) atoms. Cycle 4: After refmac, R = 0.2286 (Rfree = 0.000) for 5396 atoms. Found 92 (175 requested) and removed 56 (93 requested) atoms. Cycle 5: After refmac, R = 0.2198 (Rfree = 0.000) for 5410 atoms. Found 92 (171 requested) and removed 44 (93 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.05 2.35 NCS extension: 25 residues added (310 deleted due to clashes), 5490 seeds are put forward Round 1: 612 peptides, 7 chains. Longest chain 212 peptides. Score 0.971 Round 2: 611 peptides, 8 chains. Longest chain 264 peptides. Score 0.969 Round 3: 611 peptides, 7 chains. Longest chain 190 peptides. Score 0.971 Round 4: 609 peptides, 9 chains. Longest chain 245 peptides. Score 0.967 Round 5: 603 peptides, 10 chains. Longest chain 195 peptides. Score 0.964 Taking the results from Round 3 Chains 9, Residues 604, Estimated correctness of the model 99.9 % 7 chains (589 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 139 A and 142 A Built loop between residues 288 A and 295 A Built loop between residues 205 B and 208 B Built loop between residues 268 B and 271 B 4 chains (611 residues) following loop building 3 chains (601 residues) in sequence following loop building ------------------------------------------------------ 40537 reflections ( 99.47 % complete ) and 5654 restraints for refining 5437 atoms. 842 conditional restraints added. Observations/parameters ratio is 1.86 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2428 (Rfree = 0.000) for 5437 atoms. Found 139 (171 requested) and removed 99 (93 requested) atoms. Cycle 7: After refmac, R = 0.2235 (Rfree = 0.000) for 5474 atoms. Found 105 (168 requested) and removed 82 (93 requested) atoms. Cycle 8: After refmac, R = 0.2156 (Rfree = 0.000) for 5479 atoms. Found 78 (165 requested) and removed 47 (94 requested) atoms. Cycle 9: After refmac, R = 0.2102 (Rfree = 0.000) for 5495 atoms. Found 83 (162 requested) and removed 48 (94 requested) atoms. Cycle 10: After refmac, R = 0.2061 (Rfree = 0.000) for 5519 atoms. Found 73 (159 requested) and removed 30 (94 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.05 2.35 NCS extension: 49 residues added (273 deleted due to clashes), 5613 seeds are put forward Round 1: 606 peptides, 9 chains. Longest chain 175 peptides. Score 0.967 Round 2: 610 peptides, 7 chains. Longest chain 249 peptides. Score 0.971 Round 3: 611 peptides, 9 chains. Longest chain 156 peptides. Score 0.968 Round 4: 604 peptides, 12 chains. Longest chain 139 peptides. Score 0.961 Round 5: 610 peptides, 12 chains. Longest chain 141 peptides. Score 0.962 Taking the results from Round 2 Chains 7, Residues 603, Estimated correctness of the model 99.9 % 6 chains (590 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 27 A and 30 A Built loop between residues 59 B and 65 B Built loop between residues 242 B and 245 B 4 chains (612 residues) following loop building 3 chains (599 residues) in sequence following loop building ------------------------------------------------------ 40537 reflections ( 99.47 % complete ) and 5630 restraints for refining 5491 atoms. 833 conditional restraints added. Observations/parameters ratio is 1.85 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2181 (Rfree = 0.000) for 5491 atoms. Found 144 (158 requested) and removed 95 (94 requested) atoms. Cycle 12: After refmac, R = 0.2082 (Rfree = 0.000) for 5531 atoms. Found 100 (155 requested) and removed 72 (94 requested) atoms. Cycle 13: After refmac, R = 0.2041 (Rfree = 0.000) for 5548 atoms. Found 92 (152 requested) and removed 36 (95 requested) atoms. Cycle 14: After refmac, R = 0.2017 (Rfree = 0.000) for 5594 atoms. Found 75 (153 requested) and removed 58 (95 requested) atoms. Cycle 15: After refmac, R = 0.1992 (Rfree = 0.000) for 5603 atoms. Found 85 (150 requested) and removed 39 (96 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.05 2.35 NCS extension: 63 residues added (262 deleted due to clashes), 5712 seeds are put forward Round 1: 613 peptides, 7 chains. Longest chain 184 peptides. Score 0.971 Round 2: 612 peptides, 8 chains. Longest chain 157 peptides. Score 0.970 Round 3: 610 peptides, 7 chains. Longest chain 267 peptides. Score 0.971 Round 4: 614 peptides, 8 chains. Longest chain 264 peptides. Score 0.970 Round 5: 610 peptides, 14 chains. Longest chain 125 peptides. Score 0.959 Taking the results from Round 3 Chains 7, Residues 603, Estimated correctness of the model 99.9 % 5 chains (584 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 58 B and 61 B 6 chains (605 residues) following loop building 4 chains (586 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 40537 reflections ( 99.47 % complete ) and 5817 restraints for refining 5520 atoms. 1109 conditional restraints added. Observations/parameters ratio is 1.84 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2145 (Rfree = 0.000) for 5520 atoms. Found 147 (147 requested) and removed 95 (94 requested) atoms. Cycle 17: After refmac, R = 0.2063 (Rfree = 0.000) for 5564 atoms. Found 89 (144 requested) and removed 63 (95 requested) atoms. Cycle 18: After refmac, R = 0.2010 (Rfree = 0.000) for 5580 atoms. Found 82 (141 requested) and removed 38 (95 requested) atoms. Cycle 19: After refmac, R = 0.1973 (Rfree = 0.000) for 5618 atoms. Found 91 (142 requested) and removed 40 (96 requested) atoms. Cycle 20: After refmac, R = 0.1936 (Rfree = 0.000) for 5660 atoms. Found 84 (144 requested) and removed 51 (97 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.05 2.35 NCS extension: 3 residues added (258 deleted due to clashes), 5697 seeds are put forward Round 1: 606 peptides, 12 chains. Longest chain 119 peptides. Score 0.961 Round 2: 610 peptides, 10 chains. Longest chain 139 peptides. Score 0.966 Round 3: 609 peptides, 8 chains. Longest chain 156 peptides. Score 0.969 Round 4: 613 peptides, 7 chains. Longest chain 171 peptides. Score 0.971 Round 5: 609 peptides, 10 chains. Longest chain 153 peptides. Score 0.966 Taking the results from Round 4 Chains 7, Residues 606, Estimated correctness of the model 99.9 % 7 chains (606 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 74 A and 78 A Built loop between residues 215 A and 218 A Built loop between residues 239 A and 242 A Built loop between residues 72 B and 75 B Built loop between residues 244 B and 247 B 2 chains (617 residues) following loop building 2 chains (617 residues) in sequence following loop building ------------------------------------------------------ 40537 reflections ( 99.47 % complete ) and 5587 restraints for refining 5582 atoms. 690 conditional restraints added. Observations/parameters ratio is 1.82 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2135 (Rfree = 0.000) for 5582 atoms. Found 138 (138 requested) and removed 95 (95 requested) atoms. Cycle 22: After refmac, R = 0.2028 (Rfree = 0.000) for 5613 atoms. Found 99 (134 requested) and removed 76 (96 requested) atoms. Cycle 23: After refmac, R = 0.1983 (Rfree = 0.000) for 5630 atoms. Found 106 (131 requested) and removed 53 (96 requested) atoms. Cycle 24: After refmac, R = 0.1963 (Rfree = 0.000) for 5678 atoms. Found 97 (132 requested) and removed 58 (97 requested) atoms. Cycle 25: After refmac, R = 0.1947 (Rfree = 0.000) for 5707 atoms. Found 90 (129 requested) and removed 59 (97 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.05 2.35 NCS extension: 0 residues added, 5738 seeds are put forward Round 1: 606 peptides, 9 chains. Longest chain 224 peptides. Score 0.967 Round 2: 613 peptides, 7 chains. Longest chain 260 peptides. Score 0.971 Round 3: 607 peptides, 6 chains. Longest chain 309 peptides. Score 0.972 Round 4: 606 peptides, 9 chains. Longest chain 130 peptides. Score 0.967 Round 5: 609 peptides, 7 chains. Longest chain 237 peptides. Score 0.971 Taking the results from Round 3 Chains 7, Residues 601, Estimated correctness of the model 99.9 % 5 chains (594 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 55 A and 59 A Built loop between residues 74 A and 81 A 4 chains (609 residues) following loop building 3 chains (603 residues) in sequence following loop building ------------------------------------------------------ 40537 reflections ( 99.47 % complete ) and 5754 restraints for refining 5599 atoms. 963 conditional restraints added. Observations/parameters ratio is 1.81 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2127 (Rfree = 0.000) for 5599 atoms. Found 122 (122 requested) and removed 97 (95 requested) atoms. Cycle 27: After refmac, R = 0.2044 (Rfree = 0.000) for 5610 atoms. Found 109 (119 requested) and removed 52 (96 requested) atoms. Cycle 28: After refmac, R = 0.1982 (Rfree = 0.000) for 5661 atoms. Found 96 (120 requested) and removed 50 (97 requested) atoms. Cycle 29: After refmac, R = 0.1946 (Rfree = 0.000) for 5698 atoms. Found 97 (117 requested) and removed 41 (97 requested) atoms. Cycle 30: After refmac, R = 0.1931 (Rfree = 0.000) for 5744 atoms. Found 79 (118 requested) and removed 59 (98 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.05 2.35 NCS extension: 0 residues added (9 deleted due to clashes), 5767 seeds are put forward Round 1: 606 peptides, 11 chains. Longest chain 141 peptides. Score 0.963 Round 2: 608 peptides, 10 chains. Longest chain 162 peptides. Score 0.965 Round 3: 607 peptides, 9 chains. Longest chain 156 peptides. Score 0.967 Round 4: 608 peptides, 9 chains. Longest chain 136 peptides. Score 0.967 Round 5: 609 peptides, 9 chains. Longest chain 145 peptides. Score 0.967 Taking the results from Round 5 Chains 11, Residues 600, Estimated correctness of the model 99.9 % 8 chains (590 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 72 A and 75 A Built loop between residues 194 A and 197 A Built loop between residues 289 A and 292 A Built loop between residues 55 B and 59 B Built loop between residues 75 B and 81 B 5 chains (613 residues) following loop building 3 chains (604 residues) in sequence following loop building ------------------------------------------------------ 40537 reflections ( 99.47 % complete ) and 5716 restraints for refining 5630 atoms. 905 conditional restraints added. Observations/parameters ratio is 1.80 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2155 (Rfree = 0.000) for 5630 atoms. Found 111 (111 requested) and removed 99 (96 requested) atoms. Cycle 32: After refmac, R = 0.2047 (Rfree = 0.000) for 5626 atoms. Found 100 (108 requested) and removed 54 (96 requested) atoms. Cycle 33: After refmac, R = 0.1991 (Rfree = 0.000) for 5666 atoms. Found 84 (105 requested) and removed 40 (97 requested) atoms. Cycle 34: After refmac, R = 0.1964 (Rfree = 0.000) for 5701 atoms. Found 63 (105 requested) and removed 36 (97 requested) atoms. Cycle 35: After refmac, R = 0.1936 (Rfree = 0.000) for 5717 atoms. Found 63 (102 requested) and removed 38 (98 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.05 2.35 NCS extension: 0 residues added (9 deleted due to clashes), 5744 seeds are put forward Round 1: 608 peptides, 10 chains. Longest chain 121 peptides. Score 0.965 Round 2: 607 peptides, 11 chains. Longest chain 184 peptides. Score 0.963 Round 3: 612 peptides, 7 chains. Longest chain 206 peptides. Score 0.971 Round 4: 609 peptides, 7 chains. Longest chain 206 peptides. Score 0.971 Round 5: 610 peptides, 9 chains. Longest chain 121 peptides. Score 0.967 Taking the results from Round 4 Chains 7, Residues 602, Estimated correctness of the model 99.9 % 6 chains (590 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 167 A and 170 A Built loop between residues 58 B and 61 B Built loop between residues 117 B and 121 B 4 chains (609 residues) following loop building 3 chains (597 residues) in sequence following loop building ------------------------------------------------------ 40537 reflections ( 99.47 % complete ) and 5735 restraints for refining 5628 atoms. 955 conditional restraints added. Observations/parameters ratio is 1.80 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2135 (Rfree = 0.000) for 5628 atoms. Found 96 (96 requested) and removed 97 (96 requested) atoms. Cycle 37: After refmac, R = 0.2043 (Rfree = 0.000) for 5616 atoms. Found 96 (96 requested) and removed 56 (96 requested) atoms. Cycle 38: After refmac, R = 0.2003 (Rfree = 0.000) for 5651 atoms. Found 77 (96 requested) and removed 41 (96 requested) atoms. Cycle 39: After refmac, R = 0.1966 (Rfree = 0.000) for 5683 atoms. Found 80 (97 requested) and removed 47 (97 requested) atoms. Cycle 40: After refmac, R = 0.1945 (Rfree = 0.000) for 5713 atoms. Found 64 (97 requested) and removed 52 (97 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.05 2.35 NCS extension: 12 residues added (298 deleted due to clashes), 5738 seeds are put forward Round 1: 613 peptides, 6 chains. Longest chain 206 peptides. Score 0.973 Round 2: 612 peptides, 6 chains. Longest chain 206 peptides. Score 0.973 Round 3: 608 peptides, 11 chains. Longest chain 122 peptides. Score 0.964 Round 4: 613 peptides, 6 chains. Longest chain 265 peptides. Score 0.973 Round 5: 607 peptides, 12 chains. Longest chain 121 peptides. Score 0.962 Taking the results from Round 4 Chains 7, Residues 607, Estimated correctness of the model 99.9 % 6 chains (606 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 55 A and 61 A Built loop between residues 66 B and 69 B Built loop between residues 117 B and 120 B Built loop between residues 138 B and 141 B 2 chains (617 residues) following loop building 2 chains (617 residues) in sequence following loop building ------------------------------------------------------ 40537 reflections ( 99.47 % complete ) and 5660 restraints for refining 5669 atoms. 763 conditional restraints added. Observations/parameters ratio is 1.79 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2134 (Rfree = 0.000) for 5669 atoms. Found 97 (97 requested) and removed 99 (97 requested) atoms. Cycle 42: After refmac, R = 0.2051 (Rfree = 0.000) for 5652 atoms. Found 97 (97 requested) and removed 52 (97 requested) atoms. Cycle 43: After refmac, R = 0.1996 (Rfree = 0.000) for 5695 atoms. Found 82 (97 requested) and removed 54 (97 requested) atoms. Cycle 44: After refmac, R = 0.1962 (Rfree = 0.000) for 5716 atoms. Found 92 (98 requested) and removed 42 (98 requested) atoms. Cycle 45: After refmac, R = 0.1956 (Rfree = 0.000) for 5758 atoms. Found 73 (98 requested) and removed 61 (98 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.05 2.35 NCS extension: 24 residues added (285 deleted due to clashes), 5795 seeds are put forward Round 1: 605 peptides, 8 chains. Longest chain 143 peptides. Score 0.968 Round 2: 608 peptides, 10 chains. Longest chain 113 peptides. Score 0.965 Round 3: 602 peptides, 13 chains. Longest chain 145 peptides. Score 0.959 Round 4: 610 peptides, 8 chains. Longest chain 156 peptides. Score 0.969 Round 5: 609 peptides, 12 chains. Longest chain 105 peptides. Score 0.962 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 9, Residues 602, Estimated correctness of the model 99.9 % 8 chains (599 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 75 A and 78 A Built loop between residues 126 A and 133 A Built loop between residues 253 A and 256 A Built loop between residues 305 A and 308 A Built loop between residues 77 B and 81 B Built loop between residues 167 B and 170 B 2 chains (616 residues) following loop building 2 chains (616 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 40537 reflections ( 99.47 % complete ) and 4885 restraints for refining 4804 atoms. Observations/parameters ratio is 2.11 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2772 (Rfree = 0.000) for 4804 atoms. Found 69 (82 requested) and removed 0 (82 requested) atoms. Cycle 47: After refmac, R = 0.2531 (Rfree = 0.000) for 4804 atoms. Found 38 (83 requested) and removed 2 (83 requested) atoms. Cycle 48: After refmac, R = 0.2398 (Rfree = 0.000) for 4804 atoms. Found 16 (84 requested) and removed 3 (84 requested) atoms. Cycle 49: After refmac, R = 0.2328 (Rfree = 0.000) for 4804 atoms. TimeTaking 63.8