null Mon 24 Dec 07:39:25 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 2gb5-2.3-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/2gb5-2.3-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/2gb5-2.3-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2gb5-2.3-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/2gb5-2.3-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2gb5-2.3-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 07:39:30 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/2gb5-2.3-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2gb5-2.3-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 488 and 0 Target number of residues in the AU: 488 Target solvent content: 0.5515 Checking the provided sequence file Detected sequence length: 269 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 538 Adjusted target solvent content: 0.51 Input MTZ file: 2gb5-2.3-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: 18 Cell parameters: 99.287 103.553 57.270 90.000 90.000 90.000 Input sequence file: 2gb5-2.3-parrot-noncs.fasta_lf Building free atoms model in initial map for 4304 target number of atoms Had to go as low as 0.60 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: 49.644 2.300 Wilson plot Bfac: 35.94 26715 reflections ( 99.16 % complete ) and 0 restraints for refining 4810 atoms. Observations/parameters ratio is 1.39 ------------------------------------------------------ Starting model: R = 0.3428 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2618 (Rfree = 0.000) for 4810 atoms. Found 59 (110 requested) and removed 62 (55 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.44 2.41 NCS extension: 0 residues added, 4807 seeds are put forward Round 1: 308 peptides, 55 chains. Longest chain 22 peptides. Score 0.421 Round 2: 356 peptides, 45 chains. Longest chain 28 peptides. Score 0.627 Round 3: 366 peptides, 33 chains. Longest chain 51 peptides. Score 0.735 Round 4: 382 peptides, 36 chains. Longest chain 44 peptides. Score 0.738 Round 5: 401 peptides, 31 chains. Longest chain 51 peptides. Score 0.793 Taking the results from Round 5 Chains 40, Residues 370, Estimated correctness of the model 93.8 % 9 chains (204 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 157 B and 165 B 37 chains (375 residues) following loop building 8 chains (211 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 6558 restraints for refining 4222 atoms. 4188 conditional restraints added. Observations/parameters ratio is 1.58 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3096 (Rfree = 0.000) for 4222 atoms. Found 94 (97 requested) and removed 60 (48 requested) atoms. Cycle 2: After refmac, R = 0.2876 (Rfree = 0.000) for 4227 atoms. Found 48 (95 requested) and removed 48 (48 requested) atoms. Cycle 3: After refmac, R = 0.2789 (Rfree = 0.000) for 4208 atoms. Found 38 (93 requested) and removed 48 (48 requested) atoms. Cycle 4: After refmac, R = 0.2731 (Rfree = 0.000) for 4187 atoms. Found 28 (90 requested) and removed 37 (48 requested) atoms. Cycle 5: After refmac, R = 0.2710 (Rfree = 0.000) for 4169 atoms. Found 29 (88 requested) and removed 30 (48 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.47 2.44 NCS extension: 74 residues added (17 deleted due to clashes), 4258 seeds are put forward Round 1: 370 peptides, 29 chains. Longest chain 45 peptides. Score 0.767 Round 2: 400 peptides, 27 chains. Longest chain 51 peptides. Score 0.814 Round 3: 395 peptides, 26 chains. Longest chain 56 peptides. Score 0.814 Round 4: 407 peptides, 27 chains. Longest chain 51 peptides. Score 0.821 Round 5: 412 peptides, 25 chains. Longest chain 41 peptides. Score 0.836 Taking the results from Round 5 Chains 31, Residues 387, Estimated correctness of the model 95.9 % 12 chains (265 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 45 A and 52 A Built loop between residues 122 A and 126 A Built loop between residues 182 A and 185 A Built loop between residues 82 B and 89 B Built loop between residues 100 B and 107 B Built loop between residues 128 B and 132 B Built loop between residues 158 B and 165 B 19 chains (411 residues) following loop building 5 chains (297 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 5735 restraints for refining 4256 atoms. 2855 conditional restraints added. Observations/parameters ratio is 1.57 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2828 (Rfree = 0.000) for 4256 atoms. Found 60 (87 requested) and removed 54 (48 requested) atoms. Cycle 7: After refmac, R = 0.2664 (Rfree = 0.000) for 4254 atoms. Found 38 (86 requested) and removed 50 (49 requested) atoms. Cycle 8: After refmac, R = 0.2611 (Rfree = 0.000) for 4238 atoms. Found 21 (83 requested) and removed 48 (48 requested) atoms. Cycle 9: After refmac, R = 0.2593 (Rfree = 0.000) for 4204 atoms. Found 28 (81 requested) and removed 40 (48 requested) atoms. Cycle 10: After refmac, R = 0.2581 (Rfree = 0.000) for 4189 atoms. Found 27 (79 requested) and removed 34 (48 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.48 2.45 NCS extension: 227 residues added (137 deleted due to clashes), 4426 seeds are put forward Round 1: 406 peptides, 23 chains. Longest chain 45 peptides. Score 0.840 Round 2: 425 peptides, 20 chains. Longest chain 55 peptides. Score 0.869 Round 3: 421 peptides, 26 chains. Longest chain 64 peptides. Score 0.839 Round 4: 422 peptides, 23 chains. Longest chain 71 peptides. Score 0.854 Round 5: 416 peptides, 26 chains. Longest chain 55 peptides. Score 0.834 Taking the results from Round 2 Chains 22, Residues 405, Estimated correctness of the model 97.3 % 11 chains (332 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 81 A and 89 A Built loop between residues 100 A and 106 A Built loop between residues 159 A and 166 A Built loop between residues 45 B and 50 B Built loop between residues 60 B and 66 B Built loop between residues 86 B and 97 B Built loop between residues 207 B and 212 B Built loop between residues 227 B and 232 B 13 chains (444 residues) following loop building 3 chains (377 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 5318 restraints for refining 4430 atoms. 1920 conditional restraints added. Observations/parameters ratio is 1.51 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2697 (Rfree = 0.000) for 4430 atoms. Found 47 (81 requested) and removed 61 (50 requested) atoms. Cycle 12: After refmac, R = 0.2547 (Rfree = 0.000) for 4396 atoms. Found 37 (79 requested) and removed 50 (50 requested) atoms. Cycle 13: After refmac, R = 0.2467 (Rfree = 0.000) for 4373 atoms. Found 31 (76 requested) and removed 50 (50 requested) atoms. Cycle 14: After refmac, R = 0.2442 (Rfree = 0.000) for 4353 atoms. Found 24 (74 requested) and removed 50 (50 requested) atoms. Cycle 15: After refmac, R = 0.2403 (Rfree = 0.000) for 4319 atoms. Found 29 (71 requested) and removed 49 (49 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.48 2.45 NCS extension: 45 residues added (33 deleted due to clashes), 4354 seeds are put forward Round 1: 433 peptides, 23 chains. Longest chain 56 peptides. Score 0.862 Round 2: 450 peptides, 25 chains. Longest chain 66 peptides. Score 0.867 Round 3: 441 peptides, 19 chains. Longest chain 65 peptides. Score 0.884 Round 4: 449 peptides, 23 chains. Longest chain 86 peptides. Score 0.874 Round 5: 458 peptides, 21 chains. Longest chain 75 peptides. Score 0.888 Taking the results from Round 5 Chains 24, Residues 437, Estimated correctness of the model 98.0 % 11 chains (369 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 82 A and 85 A Built loop between residues 158 A and 166 A Built loop between residues 44 B and 47 B Built loop between residues 62 B and 66 B Built loop between residues 86 B and 89 B Built loop between residues 106 B and 109 B Built loop between residues 160 B and 166 B 16 chains (458 residues) following loop building 4 chains (392 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 5159 restraints for refining 4392 atoms. 1652 conditional restraints added. Observations/parameters ratio is 1.52 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2598 (Rfree = 0.000) for 4392 atoms. Found 61 (71 requested) and removed 53 (50 requested) atoms. Cycle 17: After refmac, R = 0.2454 (Rfree = 0.000) for 4386 atoms. Found 54 (69 requested) and removed 51 (50 requested) atoms. Cycle 18: After refmac, R = 0.2352 (Rfree = 0.000) for 4381 atoms. Found 32 (66 requested) and removed 50 (50 requested) atoms. Cycle 19: After refmac, R = 0.2306 (Rfree = 0.000) for 4353 atoms. Found 20 (64 requested) and removed 50 (50 requested) atoms. Cycle 20: After refmac, R = 0.2290 (Rfree = 0.000) for 4314 atoms. Found 32 (61 requested) and removed 33 (49 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.47 2.44 NCS extension: 116 residues added (94 deleted due to clashes), 4440 seeds are put forward Round 1: 448 peptides, 19 chains. Longest chain 81 peptides. Score 0.889 Round 2: 453 peptides, 22 chains. Longest chain 65 peptides. Score 0.881 Round 3: 463 peptides, 15 chains. Longest chain 81 peptides. Score 0.912 Round 4: 454 peptides, 22 chains. Longest chain 85 peptides. Score 0.881 Round 5: 454 peptides, 20 chains. Longest chain 65 peptides. Score 0.889 Taking the results from Round 3 Chains 18, Residues 448, Estimated correctness of the model 98.7 % 10 chains (409 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 44 A and 47 A Built loop between residues 112 A and 115 A Built loop between residues 159 A and 165 A Built loop between residues 206 A and 210 A Built loop between residues 75 B and 79 B Built loop between residues 158 B and 166 B Built loop between residues 207 B and 211 B 8 chains (469 residues) following loop building 3 chains (434 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4896 restraints for refining 4414 atoms. 1148 conditional restraints added. Observations/parameters ratio is 1.51 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2434 (Rfree = 0.000) for 4414 atoms. Found 61 (61 requested) and removed 57 (50 requested) atoms. Cycle 22: After refmac, R = 0.2295 (Rfree = 0.000) for 4413 atoms. Found 54 (59 requested) and removed 50 (50 requested) atoms. Cycle 23: After refmac, R = 0.2206 (Rfree = 0.000) for 4412 atoms. Found 37 (57 requested) and removed 50 (50 requested) atoms. Cycle 24: After refmac, R = 0.2183 (Rfree = 0.000) for 4389 atoms. Found 44 (55 requested) and removed 50 (50 requested) atoms. Cycle 25: After refmac, R = 0.2142 (Rfree = 0.000) for 4375 atoms. Found 52 (52 requested) and removed 51 (50 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.47 2.44 NCS extension: 99 residues added (240 deleted due to clashes), 4486 seeds are put forward Round 1: 446 peptides, 17 chains. Longest chain 71 peptides. Score 0.895 Round 2: 468 peptides, 15 chains. Longest chain 64 peptides. Score 0.914 Round 3: 468 peptides, 17 chains. Longest chain 100 peptides. Score 0.908 Round 4: 465 peptides, 18 chains. Longest chain 47 peptides. Score 0.903 Round 5: 450 peptides, 17 chains. Longest chain 105 peptides. Score 0.898 Taking the results from Round 2 Chains 15, Residues 453, Estimated correctness of the model 98.8 % 12 chains (431 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 48 A and 51 A Built loop between residues 59 A and 66 A Built loop between residues 85 A and 88 A Built loop between residues 207 A and 210 A Built loop between residues 221 A and 224 A Built loop between residues 61 B and 64 B Built loop between residues 96 B and 98 B Built loop between residues 158 B and 165 B Built loop between residues 207 B and 210 B 6 chains (478 residues) following loop building 3 chains (456 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4705 restraints for refining 4452 atoms. 790 conditional restraints added. Observations/parameters ratio is 1.50 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2316 (Rfree = 0.000) for 4452 atoms. Found 51 (51 requested) and removed 60 (51 requested) atoms. Cycle 27: After refmac, R = 0.2186 (Rfree = 0.000) for 4438 atoms. Found 50 (51 requested) and removed 51 (51 requested) atoms. Cycle 28: After refmac, R = 0.2109 (Rfree = 0.000) for 4435 atoms. Found 44 (51 requested) and removed 53 (51 requested) atoms. Cycle 29: After refmac, R = 0.2050 (Rfree = 0.000) for 4422 atoms. Found 41 (50 requested) and removed 50 (50 requested) atoms. Cycle 30: After refmac, R = 0.2030 (Rfree = 0.000) for 4409 atoms. Found 40 (50 requested) and removed 51 (50 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.46 2.43 NCS extension: 256 residues added (273 deleted due to clashes), 4663 seeds are put forward Round 1: 467 peptides, 15 chains. Longest chain 121 peptides. Score 0.914 Round 2: 470 peptides, 15 chains. Longest chain 72 peptides. Score 0.915 Round 3: 470 peptides, 18 chains. Longest chain 72 peptides. Score 0.905 Round 4: 466 peptides, 19 chains. Longest chain 88 peptides. Score 0.900 Round 5: 471 peptides, 20 chains. Longest chain 61 peptides. Score 0.899 Taking the results from Round 2 Chains 17, Residues 455, Estimated correctness of the model 98.8 % 13 chains (441 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 34 A and 37 A Built loop between residues 61 A and 66 A Built loop between residues 160 A and 166 A Built loop between residues 181 A and 184 A Built loop between residues 206 A and 212 A Built loop between residues 59 B and 63 B Built loop between residues 86 B and 89 B Built loop between residues 159 B and 165 B Built loop between residues 207 B and 212 B Built loop between residues 230 B and 233 B 5 chains (487 residues) following loop building 3 chains (475 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4631 restraints for refining 4473 atoms. 585 conditional restraints added. Observations/parameters ratio is 1.49 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2267 (Rfree = 0.000) for 4473 atoms. Found 51 (51 requested) and removed 63 (51 requested) atoms. Cycle 32: After refmac, R = 0.2131 (Rfree = 0.000) for 4453 atoms. Found 51 (51 requested) and removed 51 (51 requested) atoms. Cycle 33: After refmac, R = 0.2044 (Rfree = 0.000) for 4452 atoms. Found 51 (51 requested) and removed 51 (51 requested) atoms. Cycle 34: After refmac, R = 0.1981 (Rfree = 0.000) for 4449 atoms. Found 40 (51 requested) and removed 51 (51 requested) atoms. Cycle 35: After refmac, R = 0.1958 (Rfree = 0.000) for 4437 atoms. Found 46 (51 requested) and removed 44 (51 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.45 2.42 NCS extension: 159 residues added (131 deleted due to clashes), 4604 seeds are put forward Round 1: 482 peptides, 10 chains. Longest chain 143 peptides. Score 0.935 Round 2: 482 peptides, 16 chains. Longest chain 82 peptides. Score 0.918 Round 3: 485 peptides, 14 chains. Longest chain 110 peptides. Score 0.925 Round 4: 475 peptides, 21 chains. Longest chain 49 peptides. Score 0.898 Round 5: 488 peptides, 15 chains. Longest chain 88 peptides. Score 0.923 Taking the results from Round 1 Chains 11, Residues 472, Estimated correctness of the model 99.3 % 7 chains (449 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 83 A and 89 A Built loop between residues 208 A and 212 A Built loop between residues 206 B and 212 B 8 chains (485 residues) following loop building 4 chains (462 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4719 restraints for refining 4433 atoms. 750 conditional restraints added. Observations/parameters ratio is 1.51 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2158 (Rfree = 0.000) for 4433 atoms. Found 50 (50 requested) and removed 61 (50 requested) atoms. Cycle 37: After refmac, R = 0.2036 (Rfree = 0.000) for 4417 atoms. Found 50 (50 requested) and removed 52 (50 requested) atoms. Cycle 38: After refmac, R = 0.1967 (Rfree = 0.000) for 4413 atoms. Found 50 (50 requested) and removed 50 (50 requested) atoms. Cycle 39: After refmac, R = 0.1935 (Rfree = 0.000) for 4412 atoms. Found 50 (50 requested) and removed 50 (50 requested) atoms. Cycle 40: After refmac, R = 0.1896 (Rfree = 0.000) for 4412 atoms. Found 49 (50 requested) and removed 50 (50 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.44 2.41 NCS extension: 22 residues added (22 deleted due to clashes), 4438 seeds are put forward Round 1: 480 peptides, 12 chains. Longest chain 123 peptides. Score 0.929 Round 2: 487 peptides, 12 chains. Longest chain 95 peptides. Score 0.932 Round 3: 484 peptides, 17 chains. Longest chain 82 peptides. Score 0.916 Round 4: 482 peptides, 15 chains. Longest chain 72 peptides. Score 0.921 Round 5: 488 peptides, 17 chains. Longest chain 88 peptides. Score 0.917 Taking the results from Round 2 Chains 13, Residues 475, Estimated correctness of the model 99.2 % 9 chains (455 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 87 A and 90 A Built loop between residues 159 A and 166 A Built loop between residues 179 A and 183 A Built loop between residues 206 A and 211 A Built loop between residues 100 B and 103 B Built loop between residues 160 B and 164 B Built loop between residues 206 B and 210 B 5 chains (497 residues) following loop building 2 chains (478 residues) in sequence following loop building ------------------------------------------------------ 26715 reflections ( 99.16 % complete ) and 4600 restraints for refining 4485 atoms. 496 conditional restraints added. Observations/parameters ratio is 1.49 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2161 (Rfree = 0.000) for 4485 atoms. Found 51 (51 requested) and removed 59 (51 requested) atoms. Cycle 42: After refmac, R = 0.2007 (Rfree = 0.000) for 4473 atoms. Found 51 (51 requested) and removed 51 (51 requested) atoms. Cycle 43: After refmac, R = 0.1948 (Rfree = 0.000) for 4472 atoms. Found 43 (51 requested) and removed 51 (51 requested) atoms. Cycle 44: After refmac, R = 0.1935 (Rfree = 0.000) for 4461 atoms. Found 51 (51 requested) and removed 52 (51 requested) atoms. Cycle 45: After refmac, R = 0.1912 (Rfree = 0.000) for 4455 atoms. Found 49 (51 requested) and removed 51 (51 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.45 2.42 NCS extension: 18 residues added (6 deleted due to clashes), 4473 seeds are put forward Round 1: 486 peptides, 13 chains. Longest chain 155 peptides. Score 0.928 Round 2: 488 peptides, 14 chains. Longest chain 144 peptides. Score 0.926 Round 3: 488 peptides, 19 chains. Longest chain 64 peptides. Score 0.911 Round 4: 493 peptides, 14 chains. Longest chain 100 peptides. Score 0.928 Round 5: 488 peptides, 14 chains. Longest chain 116 peptides. Score 0.926 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 14, Residues 479, Estimated correctness of the model 99.1 % 9 chains (445 residues) have been docked in sequence Sequence coverage is 92 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 50 A and 61 A Built loop between residues 159 A and 165 A Built loop between residues 207 A and 210 A Built loop between residues 232 A and 235 A Built loop between residues 85 B and 89 B Built loop between residues 149 B and 163 B Built loop between residues 207 B and 210 B 5 chains (501 residues) following loop building 2 chains (482 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 26715 reflections ( 99.16 % complete ) and 4118 restraints for refining 4001 atoms. Observations/parameters ratio is 1.67 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2815 (Rfree = 0.000) for 4001 atoms. Found 21 (46 requested) and removed 0 (46 requested) atoms. Cycle 47: After refmac, R = 0.2608 (Rfree = 0.000) for 4001 atoms. Found 18 (46 requested) and removed 2 (46 requested) atoms. Cycle 48: After refmac, R = 0.2520 (Rfree = 0.000) for 4001 atoms. Found 8 (46 requested) and removed 1 (46 requested) atoms. Cycle 49: After refmac, R = 0.2473 (Rfree = 0.000) for 4001 atoms. Found 4 (46 requested) and removed 1 (46 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 08:41:36 GMT 2018 Job finished. TimeTaking 62.17 Used memory is bytes: 3229040