Mon 24 Dec 07:27:12 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 2g0t-3.2-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/2g0t-3.2-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/2g0t-3.2-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2g0t-3.2-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/2g0t-3.2-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2g0t-3.2-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 07:27:17 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/2g0t-3.2-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2g0t-3.2-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 947 and 0 Target number of residues in the AU: 947 Target solvent content: 0.5626 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-3.2-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: 213 Cell parameters: 191.568 191.568 191.568 90.000 90.000 90.000 Input sequence file: 2g0t-3.2-parrot-noncs.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 3.201 Wilson plot Bfac: 39.25 Failed to save intermediate PDB 20353 reflections ( 99.79 % complete ) and 0 restraints for refining 6170 atoms. Observations/parameters ratio is 0.82 ------------------------------------------------------ Starting model: R = 0.3328 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2607 (Rfree = 0.000) for 6170 atoms. Found 55 (55 requested) and removed 48 (27 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.83 2.20 Search for helices and strands: 0 residues in 0 chains, 6332 seeds are put forward NCS extension: 0 residues added, 6332 seeds are put forward Round 1: 457 peptides, 72 chains. Longest chain 26 peptides. Score 0.429 Round 2: 498 peptides, 62 chains. Longest chain 30 peptides. Score 0.536 Round 3: 514 peptides, 58 chains. Longest chain 36 peptides. Score 0.575 Round 4: 500 peptides, 65 chains. Longest chain 29 peptides. Score 0.523 Round 5: 532 peptides, 59 chains. Longest chain 51 peptides. Score 0.590 Taking the results from Round 5 Chains 61, Residues 473, Estimated correctness of the model 38.3 % 7 chains (93 residues) have been docked in sequence ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 9682 restraints for refining 5211 atoms. 7514 conditional restraints added. Observations/parameters ratio is 0.98 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2993 (Rfree = 0.000) for 5211 atoms. Found 46 (46 requested) and removed 43 (23 requested) atoms. Cycle 2: After refmac, R = 0.2840 (Rfree = 0.000) for 5159 atoms. Found 46 (46 requested) and removed 29 (23 requested) atoms. Cycle 3: After refmac, R = 0.2741 (Rfree = 0.000) for 5128 atoms. Found 45 (46 requested) and removed 39 (23 requested) atoms. Cycle 4: After refmac, R = 0.2634 (Rfree = 0.000) for 5106 atoms. Found 33 (46 requested) and removed 33 (23 requested) atoms. Cycle 5: After refmac, R = 0.2589 (Rfree = 0.000) for 5092 atoms. Found 24 (45 requested) and removed 28 (22 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.81 2.19 Search for helices and strands: 0 residues in 0 chains, 5273 seeds are put forward NCS extension: 69 residues added (13 deleted due to clashes), 5342 seeds are put forward Round 1: 527 peptides, 66 chains. Longest chain 36 peptides. Score 0.549 Round 2: 550 peptides, 51 chains. Longest chain 46 peptides. Score 0.646 Round 3: 554 peptides, 50 chains. Longest chain 34 peptides. Score 0.654 Round 4: 555 peptides, 47 chains. Longest chain 44 peptides. Score 0.668 Round 5: 566 peptides, 42 chains. Longest chain 38 peptides. Score 0.699 Taking the results from Round 5 Chains 50, Residues 524, Estimated correctness of the model 64.9 % 13 chains (238 residues) have been docked in sequence ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 8044 restraints for refining 5112 atoms. 5103 conditional restraints added. Observations/parameters ratio is 1.00 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2938 (Rfree = 0.000) for 5112 atoms. Found 45 (45 requested) and removed 54 (22 requested) atoms. Cycle 7: After refmac, R = 0.2699 (Rfree = 0.000) for 5072 atoms. Found 45 (45 requested) and removed 35 (22 requested) atoms. Cycle 8: After refmac, R = 0.2572 (Rfree = 0.000) for 5066 atoms. Found 42 (45 requested) and removed 30 (22 requested) atoms. Cycle 9: After refmac, R = 0.2492 (Rfree = 0.000) for 5072 atoms. Found 30 (45 requested) and removed 25 (22 requested) atoms. Cycle 10: After refmac, R = 0.2455 (Rfree = 0.000) for 5070 atoms. Found 28 (45 requested) and removed 30 (22 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.79 2.17 Search for helices and strands: 0 residues in 0 chains, 5217 seeds are put forward NCS extension: 35 residues added (15 deleted due to clashes), 5252 seeds are put forward Round 1: 557 peptides, 55 chains. Longest chain 46 peptides. Score 0.634 Round 2: 561 peptides, 46 chains. Longest chain 44 peptides. Score 0.678 Round 3: 548 peptides, 52 chains. Longest chain 45 peptides. Score 0.639 Round 4: 554 peptides, 48 chains. Longest chain 46 peptides. Score 0.663 Round 5: 550 peptides, 49 chains. Longest chain 34 peptides. Score 0.655 Taking the results from Round 2 Chains 48, Residues 515, Estimated correctness of the model 60.3 % 11 chains (256 residues) have been docked in sequence ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 8145 restraints for refining 5112 atoms. 5159 conditional restraints added. Observations/parameters ratio is 1.00 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2737 (Rfree = 0.000) for 5112 atoms. Found 45 (45 requested) and removed 42 (22 requested) atoms. Cycle 12: After refmac, R = 0.2545 (Rfree = 0.000) for 5090 atoms. Found 45 (45 requested) and removed 27 (22 requested) atoms. Cycle 13: After refmac, R = 0.2430 (Rfree = 0.000) for 5095 atoms. Found 45 (45 requested) and removed 26 (22 requested) atoms. Cycle 14: After refmac, R = 0.2381 (Rfree = 0.000) for 5109 atoms. Found 32 (45 requested) and removed 26 (22 requested) atoms. Cycle 15: After refmac, R = 0.2322 (Rfree = 0.000) for 5107 atoms. Found 24 (45 requested) and removed 26 (22 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.78 2.16 Search for helices and strands: 0 residues in 0 chains, 5237 seeds are put forward NCS extension: 22 residues added (15 deleted due to clashes), 5259 seeds are put forward Round 1: 537 peptides, 49 chains. Longest chain 49 peptides. Score 0.643 Round 2: 573 peptides, 39 chains. Longest chain 45 peptides. Score 0.717 Round 3: 563 peptides, 43 chains. Longest chain 51 peptides. Score 0.693 Round 4: 572 peptides, 47 chains. Longest chain 39 peptides. Score 0.683 Round 5: 578 peptides, 44 chains. Longest chain 51 peptides. Score 0.701 Taking the results from Round 2 Chains 46, Residues 534, Estimated correctness of the model 68.7 % 16 chains (336 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 196 A and 201 A Built loop between residues 217 A and 226 A Built loop between residues 239 A and 245 A Built loop between residues 267 A and 270 A Built loop between residues 191 B and 199 B Built loop between residues 273 B and 277 B 34 chains (552 residues) following loop building 10 chains (365 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6842 restraints for refining 5112 atoms. 3312 conditional restraints added. Observations/parameters ratio is 1.00 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2678 (Rfree = 0.000) for 5112 atoms. Found 45 (45 requested) and removed 56 (22 requested) atoms. Cycle 17: After refmac, R = 0.2549 (Rfree = 0.000) for 5079 atoms. Found 44 (44 requested) and removed 33 (22 requested) atoms. Cycle 18: After refmac, R = 0.2425 (Rfree = 0.000) for 5080 atoms. Found 43 (43 requested) and removed 33 (22 requested) atoms. Cycle 19: After refmac, R = 0.2311 (Rfree = 0.000) for 5079 atoms. Found 33 (42 requested) and removed 35 (22 requested) atoms. Failed to save intermediate PDB Cycle 20: After refmac, R = 0.2255 (Rfree = 0.000) for 5071 atoms. Found 31 (41 requested) and removed 28 (22 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.76 2.15 Search for helices and strands: 0 residues in 0 chains, 5220 seeds are put forward NCS extension: 81 residues added (112 deleted due to clashes), 5301 seeds are put forward Round 1: 565 peptides, 47 chains. Longest chain 48 peptides. Score 0.677 Round 2: 576 peptides, 38 chains. Longest chain 47 peptides. Score 0.724 Round 3: 581 peptides, 39 chains. Longest chain 46 peptides. Score 0.724 Round 4: 581 peptides, 44 chains. Longest chain 39 peptides. Score 0.704 Round 5: 591 peptides, 38 chains. Longest chain 44 peptides. Score 0.735 Taking the results from Round 5 Chains 46, Residues 553, Estimated correctness of the model 72.2 % 16 chains (367 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 96 A and 102 A Built loop between residues 141 A and 146 A Built loop between residues 273 A and 276 A Built loop between residues 218 B and 226 B Built loop between residues 321 B and 324 B 38 chains (567 residues) following loop building 11 chains (387 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6880 restraints for refining 5141 atoms. 3162 conditional restraints added. Observations/parameters ratio is 0.99 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2680 (Rfree = 0.000) for 5141 atoms. Found 41 (41 requested) and removed 55 (23 requested) atoms. Cycle 22: After refmac, R = 0.2475 (Rfree = 0.000) for 5103 atoms. Found 40 (40 requested) and removed 29 (22 requested) atoms. Cycle 23: After refmac, R = 0.2357 (Rfree = 0.000) for 5104 atoms. Found 39 (39 requested) and removed 28 (22 requested) atoms. Cycle 24: After refmac, R = 0.2260 (Rfree = 0.000) for 5109 atoms. Found 38 (38 requested) and removed 26 (22 requested) atoms. Cycle 25: After refmac, R = 0.2214 (Rfree = 0.000) for 5117 atoms. Found 36 (37 requested) and removed 31 (22 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.74 2.13 Search for helices and strands: 0 residues in 0 chains, 5247 seeds are put forward NCS extension: 93 residues added (30 deleted due to clashes), 5340 seeds are put forward Round 1: 561 peptides, 43 chains. Longest chain 49 peptides. Score 0.691 Round 2: 576 peptides, 41 chains. Longest chain 51 peptides. Score 0.712 Round 3: 587 peptides, 35 chains. Longest chain 59 peptides. Score 0.744 Round 4: 578 peptides, 37 chains. Longest chain 46 peptides. Score 0.729 Round 5: 586 peptides, 36 chains. Longest chain 46 peptides. Score 0.739 Taking the results from Round 3 Chains 46, Residues 552, Estimated correctness of the model 73.9 % 18 chains (354 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 173 A and 177 A Built loop between residues 214 A and 224 A Built loop between residues 238 A and 246 A Built loop between residues 194 B and 201 B Built loop between residues 217 B and 223 B Built loop between residues 242 B and 253 B Built loop between residues 274 B and 278 B 36 chains (585 residues) following loop building 11 chains (397 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6673 restraints for refining 5141 atoms. 2919 conditional restraints added. Observations/parameters ratio is 0.99 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2644 (Rfree = 0.000) for 5141 atoms. Found 37 (37 requested) and removed 56 (23 requested) atoms. Cycle 27: After refmac, R = 0.2429 (Rfree = 0.000) for 5101 atoms. Found 35 (35 requested) and removed 39 (22 requested) atoms. Cycle 28: After refmac, R = 0.2331 (Rfree = 0.000) for 5083 atoms. Found 34 (34 requested) and removed 30 (22 requested) atoms. Cycle 29: After refmac, R = 0.2282 (Rfree = 0.000) for 5078 atoms. Found 33 (33 requested) and removed 27 (22 requested) atoms. Cycle 30: After refmac, R = 0.2237 (Rfree = 0.000) for 5081 atoms. Found 32 (32 requested) and removed 25 (22 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.75 2.14 Search for helices and strands: 0 residues in 0 chains, 5246 seeds are put forward NCS extension: 79 residues added (35 deleted due to clashes), 5325 seeds are put forward Round 1: 561 peptides, 40 chains. Longest chain 35 peptides. Score 0.704 Round 2: 589 peptides, 39 chains. Longest chain 56 peptides. Score 0.730 Round 3: 586 peptides, 41 chains. Longest chain 51 peptides. Score 0.720 Round 4: 581 peptides, 35 chains. Longest chain 54 peptides. Score 0.739 Round 5: 595 peptides, 40 chains. Longest chain 60 peptides. Score 0.731 Taking the results from Round 4 Chains 44, Residues 546, Estimated correctness of the model 73.0 % 17 chains (340 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 98 A and 106 A Built loop between residues 213 A and 216 A Built loop between residues 178 B and 181 B Built loop between residues 238 B and 245 B Built loop between residues 321 B and 325 B 37 chains (564 residues) following loop building 12 chains (360 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 7105 restraints for refining 5112 atoms. 3552 conditional restraints added. Observations/parameters ratio is 1.00 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2634 (Rfree = 0.000) for 5112 atoms. Found 31 (31 requested) and removed 49 (22 requested) atoms. Cycle 32: After refmac, R = 0.2448 (Rfree = 0.000) for 5083 atoms. Found 31 (31 requested) and removed 33 (22 requested) atoms. Cycle 33: After refmac, R = 0.2343 (Rfree = 0.000) for 5074 atoms. Found 30 (30 requested) and removed 28 (22 requested) atoms. Cycle 34: After refmac, R = 0.2271 (Rfree = 0.000) for 5073 atoms. Found 29 (29 requested) and removed 23 (22 requested) atoms. Cycle 35: After refmac, R = 0.2206 (Rfree = 0.000) for 5075 atoms. Found 28 (28 requested) and removed 25 (22 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.73 2.12 Search for helices and strands: 0 residues in 0 chains, 5212 seeds are put forward NCS extension: 16 residues added (41 deleted due to clashes), 5228 seeds are put forward Round 1: 555 peptides, 44 chains. Longest chain 55 peptides. Score 0.681 Round 2: 592 peptides, 36 chains. Longest chain 66 peptides. Score 0.744 Round 3: 589 peptides, 34 chains. Longest chain 82 peptides. Score 0.749 Round 4: 608 peptides, 35 chains. Longest chain 86 peptides. Score 0.759 Round 5: 583 peptides, 40 chains. Longest chain 39 peptides. Score 0.721 Taking the results from Round 4 Chains 45, Residues 573, Estimated correctness of the model 76.7 % 19 chains (425 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 224 A and 228 A Built loop between residues 242 A and 246 A Built loop between residues 287 A and 296 A Built loop between residues 322 A and 325 A Built loop between residues 127 B and 135 B Built loop between residues 180 B and 183 B Built loop between residues 243 B and 248 B Built loop between residues 272 B and 277 B Built loop between residues 297 B and 305 B 29 chains (602 residues) following loop building 10 chains (465 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6436 restraints for refining 5266 atoms. 2263 conditional restraints added. Observations/parameters ratio is 0.97 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2618 (Rfree = 0.000) for 5266 atoms. Found 28 (28 requested) and removed 67 (23 requested) atoms. Cycle 37: After refmac, R = 0.2403 (Rfree = 0.000) for 5208 atoms. Found 27 (27 requested) and removed 33 (23 requested) atoms. Cycle 38: After refmac, R = 0.2283 (Rfree = 0.000) for 5192 atoms. Found 26 (26 requested) and removed 27 (23 requested) atoms. Cycle 39: After refmac, R = 0.2212 (Rfree = 0.000) for 5184 atoms. Found 25 (25 requested) and removed 25 (23 requested) atoms. Cycle 40: After refmac, R = 0.2137 (Rfree = 0.000) for 5181 atoms. Found 24 (24 requested) and removed 25 (23 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.76 2.15 Search for helices and strands: 0 residues in 0 chains, 5348 seeds are put forward NCS extension: 33 residues added (62 deleted due to clashes), 5381 seeds are put forward Round 1: 574 peptides, 42 chains. Longest chain 43 peptides. Score 0.706 Round 2: 611 peptides, 37 chains. Longest chain 51 peptides. Score 0.753 Round 3: 601 peptides, 40 chains. Longest chain 53 peptides. Score 0.735 Round 4: 586 peptides, 36 chains. Longest chain 50 peptides. Score 0.739 Round 5: 596 peptides, 36 chains. Longest chain 50 peptides. Score 0.746 Taking the results from Round 2 Chains 45, Residues 574, Estimated correctness of the model 75.6 % 19 chains (438 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 181 A and 184 A Built loop between residues 241 A and 245 A Built loop between residues 254 A and 259 A Built loop between residues 273 A and 276 A Built loop between residues 299 A and 308 A Built loop between residues 180 B and 183 B Built loop between residues 205 B and 208 B Built loop between residues 288 B and 296 B Built loop between residues 320 B and 324 B 32 chains (596 residues) following loop building 10 chains (471 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6449 restraints for refining 5228 atoms. 2277 conditional restraints added. Observations/parameters ratio is 0.97 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2463 (Rfree = 0.000) for 5228 atoms. Found 23 (23 requested) and removed 55 (23 requested) atoms. Cycle 42: After refmac, R = 0.2245 (Rfree = 0.000) for 5181 atoms. Found 23 (23 requested) and removed 29 (23 requested) atoms. Cycle 43: After refmac, R = 0.2131 (Rfree = 0.000) for 5166 atoms. Found 23 (23 requested) and removed 24 (23 requested) atoms. Cycle 44: After refmac, R = 0.2076 (Rfree = 0.000) for 5160 atoms. Found 23 (23 requested) and removed 27 (23 requested) atoms. Cycle 45: After refmac, R = 0.2033 (Rfree = 0.000) for 5154 atoms. Found 23 (23 requested) and removed 24 (23 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.74 2.13 Search for helices and strands: 0 residues in 0 chains, 5297 seeds are put forward NCS extension: 33 residues added (90 deleted due to clashes), 5330 seeds are put forward Round 1: 599 peptides, 37 chains. Longest chain 68 peptides. Score 0.745 Round 2: 609 peptides, 32 chains. Longest chain 76 peptides. Score 0.770 Round 3: 615 peptides, 39 chains. Longest chain 45 peptides. Score 0.749 Round 4: 612 peptides, 30 chains. Longest chain 68 peptides. Score 0.779 Round 5: 602 peptides, 41 chains. Longest chain 44 peptides. Score 0.732 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 37, Residues 582, Estimated correctness of the model 80.1 % 18 chains (489 residues) have been docked in sequence Sequence coverage is 83 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 58 A and 72 A Built loop between residues 103 A and 117 A Built loop between residues 141 A and 146 A Built loop between residues 204 A and 208 A Built loop between residues 224 A and 227 A Built loop between residues 276 A and 280 A Built loop between residues 293 A and 296 A Built loop between residues 128 B and 140 B Built loop between residues 160 B and 166 B Built loop between residues 210 B and 215 B Built loop between residues 223 B and 227 B Built loop between residues 258 B and 261 B Built loop between residues 273 B and 284 B 17 chains (635 residues) following loop building 5 chains (564 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 20353 reflections ( 99.79 % complete ) and 4692 restraints for refining 4625 atoms. Observations/parameters ratio is 1.10 ------------------------------------------------------ Cycle 46: After refmac, R = 0.3097 (Rfree = 0.000) for 4625 atoms. Found 20 (20 requested) and removed 0 (20 requested) atoms. Cycle 47: After refmac, R = 0.2928 (Rfree = 0.000) for 4625 atoms. Found 20 (20 requested) and removed 1 (20 requested) atoms. Cycle 48: After refmac, R = 0.2796 (Rfree = 0.000) for 4625 atoms. Found 20 (20 requested) and removed 1 (20 requested) atoms. Cycle 49: After refmac, R = 0.2712 (Rfree = 0.000) for 4625 atoms. Found 20 (20 requested) and removed 3 (20 requested) atoms. Writing output files ... TimeTaking 196.72