Tue 25 Dec 19:27:55 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 2opk-3.2-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2opk-3.2-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2opk-3.2-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2opk-3.2-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/2opk-3.2-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2opk-3.2-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 ============================================================ Tue 25 Dec 19:28:05 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/2opk-3.2-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2opk-3.2-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 429 and 0 Target number of residues in the AU: 429 Target solvent content: 0.5913 Checking the provided sequence file Detected sequence length: 112 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 4 Adjusted target number of residues: 448 Adjusted target solvent content: 0.57 Input MTZ file: 2opk-3.2-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: 96 Cell parameters: 75.570 75.570 198.970 90.000 90.000 90.000 Input sequence file: 2opk-3.2-parrot-hancs.fasta_lf Building free atoms model in initial map for 3584 target number of atoms Had to go as low as 0.80 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: 28.177 3.200 Wilson plot Bfac: 49.17 10119 reflections ( 99.61 % complete ) and 0 restraints for refining 3989 atoms. Observations/parameters ratio is 0.63 ------------------------------------------------------ Starting model: R = 0.2879 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2448 (Rfree = 0.000) for 3989 atoms. Found 35 (35 requested) and removed 36 (17 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.97 2.70 Search for helices and strands: 0 residues in 0 chains, 4042 seeds are put forward NCS extension: 0 residues added, 4042 seeds are put forward Round 1: 305 peptides, 45 chains. Longest chain 14 peptides. Score 0.529 Round 2: 349 peptides, 35 chains. Longest chain 27 peptides. Score 0.706 Round 3: 382 peptides, 29 chains. Longest chain 32 peptides. Score 0.793 Round 4: 385 peptides, 25 chains. Longest chain 54 peptides. Score 0.819 Round 5: 391 peptides, 22 chains. Longest chain 65 peptides. Score 0.840 Taking the results from Round 5 Chains 23, Residues 369, Estimated correctness of the model 89.0 % 11 chains (279 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 29 C and 32 C Built loop between residues 67 C and 74 C Built loop between residues 84 C and 88 C Built loop between residues 55 D and 59 D Built loop between residues 68 D and 72 D 17 chains (382 residues) following loop building 6 chains (296 residues) in sequence following loop building ------------------------------------------------------ 10119 reflections ( 99.61 % complete ) and 4591 restraints for refining 3604 atoms. 1886 conditional restraints added. Observations/parameters ratio is 0.70 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2670 (Rfree = 0.000) for 3604 atoms. Found 32 (32 requested) and removed 49 (16 requested) atoms. Cycle 2: After refmac, R = 0.2411 (Rfree = 0.000) for 3523 atoms. Found 20 (31 requested) and removed 25 (16 requested) atoms. Cycle 3: After refmac, R = 0.2253 (Rfree = 0.000) for 3490 atoms. Found 15 (30 requested) and removed 21 (15 requested) atoms. Failed to save intermediate PDB Cycle 4: After refmac, R = 0.2160 (Rfree = 0.000) for 3476 atoms. Found 5 (29 requested) and removed 18 (15 requested) atoms. Cycle 5: After refmac, R = 0.2118 (Rfree = 0.000) for 3459 atoms. Found 9 (29 requested) and removed 18 (15 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.01 2.74 Search for helices and strands: 0 residues in 0 chains, 3503 seeds are put forward NCS extension: 25 residues added (35 deleted due to clashes), 3528 seeds are put forward Round 1: 375 peptides, 28 chains. Longest chain 51 peptides. Score 0.790 Round 2: 391 peptides, 22 chains. Longest chain 38 peptides. Score 0.840 Round 3: 400 peptides, 22 chains. Longest chain 66 peptides. Score 0.849 Round 4: 394 peptides, 24 chains. Longest chain 42 peptides. Score 0.833 Round 5: 391 peptides, 20 chains. Longest chain 66 peptides. Score 0.850 Taking the results from Round 5 Chains 26, Residues 371, Estimated correctness of the model 90.2 % 10 chains (288 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 53 C and 56 C Built loop between residues 68 B and 72 B Built loop between residues 85 B and 91 B Built loop between residues 41 D and 45 D 21 chains (383 residues) following loop building 6 chains (301 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 10119 reflections ( 99.61 % complete ) and 4332 restraints for refining 3471 atoms. 1585 conditional restraints added. Observations/parameters ratio is 0.73 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2592 (Rfree = 0.000) for 3471 atoms. Found 28 (28 requested) and removed 42 (15 requested) atoms. Cycle 7: After refmac, R = 0.2294 (Rfree = 0.000) for 3426 atoms. Found 22 (27 requested) and removed 24 (15 requested) atoms. Cycle 8: After refmac, R = 0.2135 (Rfree = 0.000) for 3418 atoms. Found 17 (26 requested) and removed 21 (15 requested) atoms. Cycle 9: After refmac, R = 0.2178 (Rfree = 0.000) for 3402 atoms. Found 25 (25 requested) and removed 23 (15 requested) atoms. Cycle 10: After refmac, R = 0.2005 (Rfree = 0.000) for 3396 atoms. Found 14 (25 requested) and removed 16 (15 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.95 2.69 Search for helices and strands: 0 residues in 0 chains, 3445 seeds are put forward NCS extension: 19 residues added (36 deleted due to clashes), 3464 seeds are put forward Round 1: 382 peptides, 23 chains. Longest chain 66 peptides. Score 0.827 Round 2: 402 peptides, 17 chains. Longest chain 81 peptides. Score 0.873 Round 3: 390 peptides, 18 chains. Longest chain 60 peptides. Score 0.859 Round 4: 395 peptides, 22 chains. Longest chain 55 peptides. Score 0.844 Round 5: 391 peptides, 19 chains. Longest chain 65 peptides. Score 0.855 Taking the results from Round 2 Chains 20, Residues 385, Estimated correctness of the model 92.8 % 6 chains (238 residues) have been docked in sequence Building loops using Loopy2018 20 chains (385 residues) following loop building 6 chains (238 residues) in sequence following loop building ------------------------------------------------------ 10119 reflections ( 99.61 % complete ) and 4487 restraints for refining 3272 atoms. 1991 conditional restraints added. Observations/parameters ratio is 0.77 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2288 (Rfree = 0.000) for 3272 atoms. Found 23 (23 requested) and removed 36 (14 requested) atoms. Failed to save intermediate PDB Cycle 12: After refmac, R = 0.2054 (Rfree = 0.000) for 3252 atoms. Found 23 (23 requested) and removed 17 (14 requested) atoms. Failed to save intermediate PDB Cycle 13: After refmac, R = 0.1939 (Rfree = 0.000) for 3253 atoms. Found 8 (22 requested) and removed 20 (14 requested) atoms. Cycle 14: After refmac, R = 0.1887 (Rfree = 0.000) for 3240 atoms. Found 10 (21 requested) and removed 18 (14 requested) atoms. Cycle 15: After refmac, R = 0.1865 (Rfree = 0.000) for 3231 atoms. Found 10 (21 requested) and removed 17 (14 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.99 2.72 Search for helices and strands: 0 residues in 0 chains, 3280 seeds are put forward NCS extension: 51 residues added (88 deleted due to clashes), 3331 seeds are put forward Round 1: 374 peptides, 22 chains. Longest chain 65 peptides. Score 0.824 Round 2: 391 peptides, 21 chains. Longest chain 64 peptides. Score 0.846 Round 3: 398 peptides, 18 chains. Longest chain 55 peptides. Score 0.866 Round 4: 401 peptides, 22 chains. Longest chain 75 peptides. Score 0.850 Round 5: 386 peptides, 21 chains. Longest chain 69 peptides. Score 0.841 Taking the results from Round 3 Chains 23, Residues 380, Estimated correctness of the model 92.0 % 8 chains (264 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 39 A and 43 A Built loop between residues 67 B and 75 B 20 chains (384 residues) following loop building 6 chains (274 residues) in sequence following loop building ------------------------------------------------------ 10119 reflections ( 99.61 % complete ) and 4212 restraints for refining 3272 atoms. 1571 conditional restraints added. Observations/parameters ratio is 0.77 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2359 (Rfree = 0.000) for 3272 atoms. Found 20 (20 requested) and removed 32 (14 requested) atoms. Cycle 17: After refmac, R = 0.2180 (Rfree = 0.000) for 3256 atoms. Found 20 (20 requested) and removed 20 (14 requested) atoms. Cycle 18: After refmac, R = 0.2080 (Rfree = 0.000) for 3254 atoms. Found 19 (19 requested) and removed 23 (14 requested) atoms. Cycle 19: After refmac, R = 0.2084 (Rfree = 0.000) for 3250 atoms. Found 19 (19 requested) and removed 20 (14 requested) atoms. Cycle 20: After refmac, R = 0.1901 (Rfree = 0.000) for 3248 atoms. Found 15 (18 requested) and removed 19 (14 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.00 2.73 Search for helices and strands: 0 residues in 0 chains, 3316 seeds are put forward NCS extension: 31 residues added (83 deleted due to clashes), 3347 seeds are put forward Round 1: 398 peptides, 21 chains. Longest chain 64 peptides. Score 0.852 Round 2: 399 peptides, 21 chains. Longest chain 59 peptides. Score 0.853 Round 3: 409 peptides, 17 chains. Longest chain 85 peptides. Score 0.879 Round 4: 401 peptides, 15 chains. Longest chain 80 peptides. Score 0.881 Round 5: 392 peptides, 22 chains. Longest chain 61 peptides. Score 0.841 Taking the results from Round 4 Chains 20, Residues 386, Estimated correctness of the model 93.6 % 8 chains (277 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 44 B and 47 B Built loop between residues 67 B and 78 B 18 chains (397 residues) following loop building 6 chains (289 residues) in sequence following loop building ------------------------------------------------------ 10119 reflections ( 99.61 % complete ) and 4052 restraints for refining 3272 atoms. 1361 conditional restraints added. Observations/parameters ratio is 0.77 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2602 (Rfree = 0.000) for 3272 atoms. Found 17 (17 requested) and removed 41 (14 requested) atoms. Failed to save intermediate PDB Cycle 22: After refmac, R = 0.2351 (Rfree = 0.000) for 3244 atoms. Found 17 (17 requested) and removed 20 (14 requested) atoms. Cycle 23: After refmac, R = 0.2193 (Rfree = 0.000) for 3240 atoms. Found 16 (16 requested) and removed 15 (14 requested) atoms. Failed to save intermediate PDB Cycle 24: After refmac, R = 0.2071 (Rfree = 0.000) for 3241 atoms. Found 11 (16 requested) and removed 15 (14 requested) atoms. Cycle 25: After refmac, R = 0.2014 (Rfree = 0.000) for 3236 atoms. Found 9 (15 requested) and removed 15 (14 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.99 2.72 Search for helices and strands: 0 residues in 0 chains, 3314 seeds are put forward NCS extension: 20 residues added (31 deleted due to clashes), 3334 seeds are put forward Round 1: 381 peptides, 21 chains. Longest chain 60 peptides. Score 0.836 Round 2: 408 peptides, 17 chains. Longest chain 81 peptides. Score 0.878 Round 3: 395 peptides, 22 chains. Longest chain 58 peptides. Score 0.844 Round 4: 395 peptides, 18 chains. Longest chain 58 peptides. Score 0.863 Round 5: 386 peptides, 21 chains. Longest chain 61 peptides. Score 0.841 Taking the results from Round 2 Chains 22, Residues 391, Estimated correctness of the model 93.3 % 10 chains (291 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 28 A and 31 A Built loop between residues 44 A and 53 A Built loop between residues 68 C and 72 C Built loop between residues 44 B and 49 B 16 chains (401 residues) following loop building 6 chains (308 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 10119 reflections ( 99.61 % complete ) and 3898 restraints for refining 3282 atoms. 1054 conditional restraints added. Observations/parameters ratio is 0.77 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2324 (Rfree = 0.000) for 3282 atoms. Found 14 (14 requested) and removed 39 (14 requested) atoms. Cycle 27: After refmac, R = 0.2149 (Rfree = 0.000) for 3250 atoms. Found 14 (14 requested) and removed 18 (14 requested) atoms. Cycle 28: After refmac, R = 0.2061 (Rfree = 0.000) for 3245 atoms. Found 10 (14 requested) and removed 14 (14 requested) atoms. Cycle 29: After refmac, R = 0.1965 (Rfree = 0.000) for 3241 atoms. Found 7 (14 requested) and removed 17 (14 requested) atoms. Cycle 30: After refmac, R = 0.1930 (Rfree = 0.000) for 3227 atoms. Found 10 (14 requested) and removed 15 (14 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.01 2.74 Search for helices and strands: 0 residues in 0 chains, 3278 seeds are put forward NCS extension: 17 residues added (37 deleted due to clashes), 3295 seeds are put forward Round 1: 378 peptides, 23 chains. Longest chain 41 peptides. Score 0.822 Round 2: 381 peptides, 18 chains. Longest chain 54 peptides. Score 0.851 Round 3: 382 peptides, 19 chains. Longest chain 59 peptides. Score 0.847 Round 4: 379 peptides, 20 chains. Longest chain 51 peptides. Score 0.839 Round 5: 383 peptides, 20 chains. Longest chain 62 peptides. Score 0.843 Taking the results from Round 2 Chains 23, Residues 363, Estimated correctness of the model 90.3 % 10 chains (289 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 45 A and 51 A Built loop between residues 86 A and 97 A Built loop between residues 68 C and 75 C Built loop between residues 68 B and 73 B Built loop between residues 82 B and 88 B Built loop between residues 78 D and 87 D 14 chains (394 residues) following loop building 4 chains (327 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 10119 reflections ( 99.61 % complete ) and 3973 restraints for refining 3340 atoms. 1077 conditional restraints added. Observations/parameters ratio is 0.76 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2499 (Rfree = 0.000) for 3340 atoms. Found 14 (14 requested) and removed 38 (14 requested) atoms. Cycle 32: After refmac, R = 0.2186 (Rfree = 0.000) for 3308 atoms. Found 14 (14 requested) and removed 15 (14 requested) atoms. Cycle 33: After refmac, R = 0.2096 (Rfree = 0.000) for 3304 atoms. Found 14 (14 requested) and removed 19 (14 requested) atoms. Cycle 34: After refmac, R = 0.2048 (Rfree = 0.000) for 3299 atoms. Found 11 (14 requested) and removed 19 (14 requested) atoms. Cycle 35: After refmac, R = 0.2031 (Rfree = 0.000) for 3291 atoms. Found 12 (14 requested) and removed 15 (14 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.99 2.72 Search for helices and strands: 0 residues in 0 chains, 3359 seeds are put forward NCS extension: 16 residues added (36 deleted due to clashes), 3375 seeds are put forward Round 1: 382 peptides, 22 chains. Longest chain 37 peptides. Score 0.832 Round 2: 400 peptides, 16 chains. Longest chain 51 peptides. Score 0.876 Round 3: 394 peptides, 22 chains. Longest chain 40 peptides. Score 0.843 Round 4: 392 peptides, 18 chains. Longest chain 67 peptides. Score 0.861 Round 5: 400 peptides, 20 chains. Longest chain 39 peptides. Score 0.858 Taking the results from Round 2 Chains 20, Residues 384, Estimated correctness of the model 93.1 % 10 chains (317 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 43 A and 50 A Built loop between residues 68 A and 72 A Built loop between residues 45 C and 50 C Built loop between residues 86 C and 93 C Built loop between residues 78 D and 81 D 12 chains (397 residues) following loop building 5 chains (338 residues) in sequence following loop building ------------------------------------------------------ 10119 reflections ( 99.61 % complete ) and 4009 restraints for refining 3379 atoms. 1044 conditional restraints added. Observations/parameters ratio is 0.75 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2244 (Rfree = 0.000) for 3379 atoms. Found 15 (15 requested) and removed 39 (15 requested) atoms. Cycle 37: After refmac, R = 0.2025 (Rfree = 0.000) for 3347 atoms. Found 15 (15 requested) and removed 19 (15 requested) atoms. Failed to save intermediate PDB Cycle 38: After refmac, R = 0.1967 (Rfree = 0.000) for 3340 atoms. Found 14 (14 requested) and removed 16 (14 requested) atoms. Cycle 39: After refmac, R = 0.1945 (Rfree = 0.000) for 3338 atoms. Found 9 (14 requested) and removed 15 (14 requested) atoms. Cycle 40: After refmac, R = 0.1922 (Rfree = 0.000) for 3330 atoms. Found 7 (14 requested) and removed 15 (14 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.01 2.74 Search for helices and strands: 0 residues in 0 chains, 3401 seeds are put forward NCS extension: 13 residues added (59 deleted due to clashes), 3414 seeds are put forward Round 1: 394 peptides, 20 chains. Longest chain 51 peptides. Score 0.853 Round 2: 400 peptides, 21 chains. Longest chain 66 peptides. Score 0.853 Round 3: 398 peptides, 24 chains. Longest chain 40 peptides. Score 0.837 Round 4: 396 peptides, 17 chains. Longest chain 51 peptides. Score 0.869 Round 5: 389 peptides, 22 chains. Longest chain 54 peptides. Score 0.839 Taking the results from Round 4 Chains 20, Residues 379, Estimated correctness of the model 92.4 % 10 chains (296 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 44 A and 47 A Built loop between residues 69 B and 75 B Built loop between residues 67 D and 74 D 16 chains (389 residues) following loop building 7 chains (309 residues) in sequence following loop building ------------------------------------------------------ 10119 reflections ( 99.61 % complete ) and 4053 restraints for refining 3292 atoms. 1277 conditional restraints added. Observations/parameters ratio is 0.77 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2319 (Rfree = 0.000) for 3292 atoms. Found 14 (14 requested) and removed 35 (14 requested) atoms. Cycle 42: After refmac, R = 0.2137 (Rfree = 0.000) for 3268 atoms. Found 14 (14 requested) and removed 16 (14 requested) atoms. Cycle 43: After refmac, R = 0.2020 (Rfree = 0.000) for 3263 atoms. Found 14 (14 requested) and removed 18 (14 requested) atoms. Cycle 44: After refmac, R = 0.1916 (Rfree = 0.000) for 3257 atoms. Found 14 (14 requested) and removed 15 (14 requested) atoms. Cycle 45: After refmac, R = 0.1912 (Rfree = 0.000) for 3254 atoms. Found 13 (14 requested) and removed 17 (14 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.98 2.71 Search for helices and strands: 0 residues in 0 chains, 3314 seeds are put forward NCS extension: 30 residues added (75 deleted due to clashes), 3344 seeds are put forward Round 1: 364 peptides, 22 chains. Longest chain 40 peptides. Score 0.813 Round 2: 377 peptides, 21 chains. Longest chain 38 peptides. Score 0.832 Round 3: 381 peptides, 17 chains. Longest chain 54 peptides. Score 0.856 Round 4: 372 peptides, 20 chains. Longest chain 41 peptides. Score 0.833 Round 5: 389 peptides, 20 chains. Longest chain 66 peptides. Score 0.849 Taking the results from Round 3 Last building cycle: Chain fragments will be rearranged Chains 18, Residues 364, Estimated correctness of the model 90.9 % 10 chains (305 residues) have been docked in sequence Sequence coverage is 83 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 27 A and 41 A Built loop between residues 68 A and 72 A Built loop between residues 73 B and 76 B Built loop between residues 44 D and 47 D 13 chains (375 residues) following loop building 6 chains (325 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 10119 reflections ( 99.61 % complete ) and 2785 restraints for refining 2705 atoms. Observations/parameters ratio is 0.94 ------------------------------------------------------ Cycle 46: After refmac, R = 0.3325 (Rfree = 0.000) for 2705 atoms. Found 10 (12 requested) and removed 0 (12 requested) atoms. Cycle 47: After refmac, R = 0.3166 (Rfree = 0.000) for 2705 atoms. Found 7 (12 requested) and removed 0 (12 requested) atoms. Cycle 48: After refmac, R = 0.3114 (Rfree = 0.000) for 2705 atoms. Found 3 (12 requested) and removed 1 (12 requested) atoms. Cycle 49: After refmac, R = 0.3104 (Rfree = 0.000) for 2705 atoms. Found 5 (12 requested) and removed 1 (12 requested) atoms. Writing output files ... TimeTaking 69.95