null Sun 23 Dec 22:23:08 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 2ffj-2.5-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2ffj-2.5-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2ffj-2.5-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2ffj-2.5-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/2ffj-2.5-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2ffj-2.5-parrot-hancs ############### You are running ARP/wARP 8.0 ############### ============================================================ Please cite at least one of the publications below for the ARP/wARP application you are using: Lamzin VS, Wilson KS. (1993) Automated refinement of protein models. Acta Crystallogr D Biol Crystallogr. 49, 129-147 Morris RJ, Perrakis A. Lamzin VS. (2003) ARP/wARP and automatic interpretation of protein electron density maps. In Methods Enzymol. (Carter, C.W. & Sweet, R.M. eds.) 374, 229-244 Langer GG, Hazledine S, Wiegels T, Carolan C, Lamzin VS. (2013) Visual automated macromolecular model building. Acta Crystallogr D Biol Crystallogr. 69, 635-641 Use of Refmac is an essential part of model building with ARP/wARP. Please acknowledge the use of Refmac by citing the following publication: Murshudov GN, Skubak P, Lebedev AA, Pannu NS, Steiner RA, Nicholls RA, Winn MD, Long F, Vagin AA. (2011) REFMAC5 for the refinement of macromolecular crystal structures. Acta Crystallogr D Biol Crystallogr. 67, 355-367 ============================================================ Sun 23 Dec 22:23:18 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/2ffj-2.5-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2ffj-2.5-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 526 and 0 Target number of residues in the AU: 526 Target solvent content: 0.5757 Checking the provided sequence file Detected sequence length: 300 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 600 Adjusted target solvent content: 0.52 Input MTZ file: 2ffj-2.5-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: 19 Cell parameters: 68.806 80.677 120.868 90.000 90.000 90.000 Input sequence file: 2ffj-2.5-parrot-hancs.fasta_lf Building free atoms model in initial map for 4800 target number of atoms Had to go as low as 0.45 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: 29.898 2.450 Wilson plot Bfac: 43.40 25302 reflections ( 99.61 % complete ) and 0 restraints for refining 5312 atoms. Observations/parameters ratio is 1.19 ------------------------------------------------------ Starting model: R = 0.3316 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2644 (Rfree = 0.000) for 5312 atoms. Found 53 (102 requested) and removed 71 (51 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.62 2.55 NCS extension: 0 residues added, 5294 seeds are put forward Round 1: 342 peptides, 51 chains. Longest chain 15 peptides. Score 0.511 Round 2: 401 peptides, 44 chains. Longest chain 19 peptides. Score 0.672 Round 3: 438 peptides, 46 chains. Longest chain 34 peptides. Score 0.711 Round 4: 443 peptides, 39 chains. Longest chain 32 peptides. Score 0.759 Round 5: 446 peptides, 36 chains. Longest chain 41 peptides. Score 0.778 Taking the results from Round 5 Chains 41, Residues 410, Estimated correctness of the model 91.4 % 11 chains (223 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 95 B and 105 B Built loop between residues 199 B and 209 B 35 chains (420 residues) following loop building 9 chains (241 residues) in sequence following loop building ------------------------------------------------------ 25302 reflections ( 99.61 % complete ) and 6849 restraints for refining 4508 atoms. 4258 conditional restraints added. Observations/parameters ratio is 1.40 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2942 (Rfree = 0.000) for 4508 atoms. Found 64 (86 requested) and removed 77 (43 requested) atoms. Cycle 2: After refmac, R = 0.2687 (Rfree = 0.000) for 4418 atoms. Found 37 (84 requested) and removed 50 (43 requested) atoms. Cycle 3: After refmac, R = 0.2610 (Rfree = 0.000) for 4375 atoms. Found 34 (81 requested) and removed 43 (42 requested) atoms. Cycle 4: After refmac, R = 0.2592 (Rfree = 0.000) for 4344 atoms. Found 31 (78 requested) and removed 44 (41 requested) atoms. Cycle 5: After refmac, R = 0.2550 (Rfree = 0.000) for 4317 atoms. Found 25 (76 requested) and removed 44 (41 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.60 2.53 NCS extension: 92 residues added (23 deleted due to clashes), 4408 seeds are put forward Round 1: 445 peptides, 31 chains. Longest chain 58 peptides. Score 0.802 Round 2: 462 peptides, 29 chains. Longest chain 74 peptides. Score 0.827 Round 3: 453 peptides, 32 chains. Longest chain 53 peptides. Score 0.805 Round 4: 470 peptides, 35 chains. Longest chain 37 peptides. Score 0.807 Round 5: 469 peptides, 29 chains. Longest chain 55 peptides. Score 0.833 Taking the results from Round 5 Chains 30, Residues 440, Estimated correctness of the model 94.9 % 11 chains (320 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 213 B and 219 B 29 chains (445 residues) following loop building 10 chains (325 residues) in sequence following loop building ------------------------------------------------------ 25302 reflections ( 99.61 % complete ) and 6309 restraints for refining 4510 atoms. 3306 conditional restraints added. Observations/parameters ratio is 1.40 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2642 (Rfree = 0.000) for 4510 atoms. Found 56 (77 requested) and removed 61 (43 requested) atoms. Cycle 7: After refmac, R = 0.2461 (Rfree = 0.000) for 4484 atoms. Found 38 (76 requested) and removed 45 (43 requested) atoms. Cycle 8: After refmac, R = 0.2389 (Rfree = 0.000) for 4461 atoms. Found 16 (74 requested) and removed 44 (43 requested) atoms. Cycle 9: After refmac, R = 0.2353 (Rfree = 0.000) for 4427 atoms. Found 23 (71 requested) and removed 43 (42 requested) atoms. Cycle 10: After refmac, R = 0.2338 (Rfree = 0.000) for 4400 atoms. Found 19 (69 requested) and removed 42 (42 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.59 2.52 NCS extension: 47 residues added (92 deleted due to clashes), 4433 seeds are put forward Round 1: 478 peptides, 26 chains. Longest chain 51 peptides. Score 0.853 Round 2: 499 peptides, 20 chains. Longest chain 77 peptides. Score 0.888 Round 3: 495 peptides, 23 chains. Longest chain 63 peptides. Score 0.875 Round 4: 476 peptides, 26 chains. Longest chain 51 peptides. Score 0.851 Round 5: 487 peptides, 29 chains. Longest chain 63 peptides. Score 0.847 Taking the results from Round 2 Chains 27, Residues 479, Estimated correctness of the model 97.5 % 11 chains (387 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 83 A and 86 A Built loop between residues 185 A and 189 A Built loop between residues 264 A and 272 A Built loop between residues 51 B and 62 B Built loop between residues 216 B and 220 B 20 chains (501 residues) following loop building 6 chains (412 residues) in sequence following loop building ------------------------------------------------------ 25302 reflections ( 99.61 % complete ) and 5337 restraints for refining 4510 atoms. 1766 conditional restraints added. Observations/parameters ratio is 1.40 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2615 (Rfree = 0.000) for 4510 atoms. Found 52 (69 requested) and removed 61 (43 requested) atoms. Cycle 12: After refmac, R = 0.2413 (Rfree = 0.000) for 4485 atoms. Found 37 (67 requested) and removed 46 (43 requested) atoms. Cycle 13: After refmac, R = 0.2338 (Rfree = 0.000) for 4464 atoms. Found 25 (65 requested) and removed 43 (42 requested) atoms. Cycle 14: After refmac, R = 0.2290 (Rfree = 0.000) for 4440 atoms. Found 29 (63 requested) and removed 43 (42 requested) atoms. Cycle 15: After refmac, R = 0.2248 (Rfree = 0.000) for 4420 atoms. Found 20 (61 requested) and removed 42 (42 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.61 2.54 NCS extension: 8 residues added (32 deleted due to clashes), 4422 seeds are put forward Round 1: 501 peptides, 20 chains. Longest chain 69 peptides. Score 0.889 Round 2: 508 peptides, 17 chains. Longest chain 77 peptides. Score 0.903 Round 3: 503 peptides, 24 chains. Longest chain 50 peptides. Score 0.877 Round 4: 499 peptides, 24 chains. Longest chain 62 peptides. Score 0.874 Round 5: 484 peptides, 25 chains. Longest chain 54 peptides. Score 0.861 Taking the results from Round 2 Chains 21, Residues 491, Estimated correctness of the model 98.1 % 12 chains (435 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 108 A and 111 A Built loop between residues 182 A and 186 A Built loop between residues 229 A and 233 A Built loop between residues 264 B and 267 B 17 chains (501 residues) following loop building 8 chains (445 residues) in sequence following loop building ------------------------------------------------------ 25302 reflections ( 99.61 % complete ) and 5084 restraints for refining 4510 atoms. 1386 conditional restraints added. Observations/parameters ratio is 1.40 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2377 (Rfree = 0.000) for 4510 atoms. Found 60 (60 requested) and removed 55 (43 requested) atoms. Cycle 17: After refmac, R = 0.2234 (Rfree = 0.000) for 4502 atoms. Found 31 (58 requested) and removed 44 (43 requested) atoms. Cycle 18: After refmac, R = 0.2179 (Rfree = 0.000) for 4485 atoms. Found 26 (57 requested) and removed 45 (43 requested) atoms. Cycle 19: After refmac, R = 0.2170 (Rfree = 0.000) for 4461 atoms. Found 28 (54 requested) and removed 44 (42 requested) atoms. Cycle 20: After refmac, R = 0.2153 (Rfree = 0.000) for 4439 atoms. Found 24 (53 requested) and removed 43 (42 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.60 2.53 NCS extension: 57 residues added (184 deleted due to clashes), 4481 seeds are put forward Round 1: 493 peptides, 21 chains. Longest chain 68 peptides. Score 0.881 Round 2: 504 peptides, 16 chains. Longest chain 95 peptides. Score 0.904 Round 3: 501 peptides, 18 chains. Longest chain 81 peptides. Score 0.896 Round 4: 487 peptides, 23 chains. Longest chain 68 peptides. Score 0.870 Round 5: 482 peptides, 23 chains. Longest chain 68 peptides. Score 0.867 Taking the results from Round 2 Chains 22, Residues 488, Estimated correctness of the model 98.1 % 14 chains (460 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 52 A and 61 A Built loop between residues 82 A and 85 A Built loop between residues 170 A and 174 A Built loop between residues 54 B and 62 B Built loop between residues 98 B and 101 B Built loop between residues 175 B and 178 B Built loop between residues 212 B and 215 B Built loop between residues 228 B and 232 B Built loop between residues 265 B and 272 B 11 chains (519 residues) following loop building 5 chains (495 residues) in sequence following loop building ------------------------------------------------------ 25302 reflections ( 99.61 % complete ) and 4753 restraints for refining 4510 atoms. 774 conditional restraints added. Observations/parameters ratio is 1.40 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2429 (Rfree = 0.000) for 4510 atoms. Found 52 (52 requested) and removed 65 (43 requested) atoms. Cycle 22: After refmac, R = 0.2151 (Rfree = 0.000) for 4485 atoms. Found 50 (50 requested) and removed 44 (43 requested) atoms. Cycle 23: After refmac, R = 0.2061 (Rfree = 0.000) for 4487 atoms. Found 43 (48 requested) and removed 46 (43 requested) atoms. Cycle 24: After refmac, R = 0.2012 (Rfree = 0.000) for 4481 atoms. Found 40 (46 requested) and removed 43 (43 requested) atoms. Cycle 25: After refmac, R = 0.1982 (Rfree = 0.000) for 4477 atoms. Found 38 (45 requested) and removed 45 (43 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.60 2.53 NCS extension: 7 residues added (29 deleted due to clashes), 4488 seeds are put forward Round 1: 497 peptides, 18 chains. Longest chain 65 peptides. Score 0.894 Round 2: 506 peptides, 16 chains. Longest chain 87 peptides. Score 0.905 Round 3: 493 peptides, 21 chains. Longest chain 65 peptides. Score 0.881 Round 4: 492 peptides, 22 chains. Longest chain 51 peptides. Score 0.877 Round 5: 499 peptides, 24 chains. Longest chain 92 peptides. Score 0.874 Taking the results from Round 2 Chains 21, Residues 490, Estimated correctness of the model 98.2 % 12 chains (448 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 98 A and 101 A Built loop between residues 174 A and 178 A Built loop between residues 231 A and 234 A Built loop between residues 56 B and 63 B Built loop between residues 226 B and 230 B Built loop between residues 265 B and 271 B 14 chains (510 residues) following loop building 6 chains (469 residues) in sequence following loop building ------------------------------------------------------ 25302 reflections ( 99.61 % complete ) and 4928 restraints for refining 4510 atoms. 1109 conditional restraints added. Observations/parameters ratio is 1.40 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2217 (Rfree = 0.000) for 4510 atoms. Found 43 (43 requested) and removed 49 (43 requested) atoms. Cycle 27: After refmac, R = 0.2044 (Rfree = 0.000) for 4499 atoms. Found 39 (43 requested) and removed 43 (43 requested) atoms. Cycle 28: After refmac, R = 0.2007 (Rfree = 0.000) for 4493 atoms. Found 22 (43 requested) and removed 44 (43 requested) atoms. Cycle 29: After refmac, R = 0.1985 (Rfree = 0.000) for 4468 atoms. Found 33 (42 requested) and removed 43 (42 requested) atoms. Cycle 30: After refmac, R = 0.1966 (Rfree = 0.000) for 4455 atoms. Found 35 (42 requested) and removed 43 (42 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.60 2.53 NCS extension: 17 residues added (58 deleted due to clashes), 4469 seeds are put forward Round 1: 499 peptides, 16 chains. Longest chain 89 peptides. Score 0.901 Round 2: 505 peptides, 19 chains. Longest chain 65 peptides. Score 0.895 Round 3: 500 peptides, 17 chains. Longest chain 59 peptides. Score 0.899 Round 4: 500 peptides, 20 chains. Longest chain 80 peptides. Score 0.889 Round 5: 499 peptides, 24 chains. Longest chain 90 peptides. Score 0.874 Taking the results from Round 1 Chains 20, Residues 483, Estimated correctness of the model 98.0 % 13 chains (453 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 55 A and 66 A Built loop between residues 82 A and 85 A Built loop between residues 171 A and 177 A Built loop between residues 264 A and 272 A Built loop between residues 36 B and 39 B Built loop between residues 182 B and 185 B Built loop between residues 226 B and 229 B 12 chains (511 residues) following loop building 6 chains (483 residues) in sequence following loop building ------------------------------------------------------ 25302 reflections ( 99.61 % complete ) and 4885 restraints for refining 4509 atoms. 993 conditional restraints added. Observations/parameters ratio is 1.40 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2208 (Rfree = 0.000) for 4509 atoms. Found 43 (43 requested) and removed 53 (43 requested) atoms. Cycle 32: After refmac, R = 0.2031 (Rfree = 0.000) for 4491 atoms. Found 43 (43 requested) and removed 43 (43 requested) atoms. Cycle 33: After refmac, R = 0.1992 (Rfree = 0.000) for 4488 atoms. Found 40 (43 requested) and removed 44 (43 requested) atoms. Cycle 34: After refmac, R = 0.1958 (Rfree = 0.000) for 4482 atoms. Found 41 (43 requested) and removed 46 (43 requested) atoms. Cycle 35: After refmac, R = 0.1955 (Rfree = 0.000) for 4476 atoms. Found 35 (43 requested) and removed 46 (43 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.59 2.52 NCS extension: 61 residues added (43 deleted due to clashes), 4541 seeds are put forward Round 1: 495 peptides, 18 chains. Longest chain 91 peptides. Score 0.893 Round 2: 506 peptides, 13 chains. Longest chain 124 peptides. Score 0.914 Round 3: 505 peptides, 18 chains. Longest chain 57 peptides. Score 0.898 Round 4: 493 peptides, 23 chains. Longest chain 91 peptides. Score 0.874 Round 5: 496 peptides, 22 chains. Longest chain 66 peptides. Score 0.880 Taking the results from Round 2 Chains 15, Residues 493, Estimated correctness of the model 98.5 % 12 chains (479 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 55 A and 64 A Built loop between residues 226 A and 229 A Built loop between residues 250 A and 253 A Built loop between residues 264 A and 272 A Built loop between residues 287 A and 290 A Built loop between residues 55 B and 64 B Built loop between residues 264 B and 272 B Built loop between residues 283 B and 287 B 5 chains (528 residues) following loop building 4 chains (518 residues) in sequence following loop building ------------------------------------------------------ 25302 reflections ( 99.61 % complete ) and 4568 restraints for refining 4510 atoms. 454 conditional restraints added. Observations/parameters ratio is 1.40 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2304 (Rfree = 0.000) for 4510 atoms. Found 43 (43 requested) and removed 57 (43 requested) atoms. Cycle 37: After refmac, R = 0.2095 (Rfree = 0.000) for 4484 atoms. Found 43 (43 requested) and removed 46 (43 requested) atoms. Cycle 38: After refmac, R = 0.1995 (Rfree = 0.000) for 4480 atoms. Found 43 (43 requested) and removed 43 (43 requested) atoms. Cycle 39: After refmac, R = 0.1926 (Rfree = 0.000) for 4478 atoms. Found 43 (43 requested) and removed 45 (43 requested) atoms. Cycle 40: After refmac, R = 0.1870 (Rfree = 0.000) for 4473 atoms. Found 42 (42 requested) and removed 47 (42 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.59 2.52 NCS extension: 22 residues added (37 deleted due to clashes), 4499 seeds are put forward Round 1: 508 peptides, 11 chains. Longest chain 125 peptides. Score 0.921 Round 2: 504 peptides, 18 chains. Longest chain 59 peptides. Score 0.898 Round 3: 501 peptides, 19 chains. Longest chain 80 peptides. Score 0.893 Round 4: 498 peptides, 22 chains. Longest chain 60 peptides. Score 0.881 Round 5: 495 peptides, 23 chains. Longest chain 67 peptides. Score 0.875 Taking the results from Round 1 Chains 11, Residues 497, Estimated correctness of the model 98.7 % 11 chains (497 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 39 A Built loop between residues 55 A and 64 A Built loop between residues 265 A and 272 A Built loop between residues 282 A and 285 A Built loop between residues 54 B and 65 B Built loop between residues 174 B and 177 B Built loop between residues 226 B and 229 B 4 chains (529 residues) following loop building 4 chains (529 residues) in sequence following loop building ------------------------------------------------------ 25302 reflections ( 99.61 % complete ) and 4509 restraints for refining 4510 atoms. 355 conditional restraints added. Observations/parameters ratio is 1.40 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2192 (Rfree = 0.000) for 4510 atoms. Found 43 (43 requested) and removed 60 (43 requested) atoms. Cycle 42: After refmac, R = 0.1978 (Rfree = 0.000) for 4490 atoms. Found 43 (43 requested) and removed 44 (43 requested) atoms. Cycle 43: After refmac, R = 0.1901 (Rfree = 0.000) for 4483 atoms. Found 43 (43 requested) and removed 45 (43 requested) atoms. Cycle 44: After refmac, R = 0.1853 (Rfree = 0.000) for 4478 atoms. Found 43 (43 requested) and removed 45 (43 requested) atoms. Cycle 45: After refmac, R = 0.1829 (Rfree = 0.000) for 4473 atoms. Found 42 (42 requested) and removed 45 (42 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.59 2.52 NCS extension: 17 residues added (30 deleted due to clashes), 4491 seeds are put forward Round 1: 502 peptides, 15 chains. Longest chain 125 peptides. Score 0.906 Round 2: 506 peptides, 17 chains. Longest chain 60 peptides. Score 0.902 Round 3: 496 peptides, 19 chains. Longest chain 77 peptides. Score 0.890 Round 4: 498 peptides, 23 chains. Longest chain 60 peptides. Score 0.877 Round 5: 495 peptides, 17 chains. Longest chain 62 peptides. Score 0.896 Taking the results from Round 1 Last building cycle: Chain fragments will be rearranged Chains 17, Residues 487, Estimated correctness of the model 98.2 % 13 chains (454 residues) have been docked in sequence Sequence coverage is 93 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 110 A and 113 A Built loop between residues 125 A and 138 A Built loop between residues 226 A and 229 A Built loop between residues 266 A and 273 A Built loop between residues 287 A and 290 A Built loop between residues 54 B and 64 B Built loop between residues 109 B and 112 B Built loop between residues 265 B and 272 B 7 chains (524 residues) following loop building 5 chains (495 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 25302 reflections ( 99.61 % complete ) and 4004 restraints for refining 3965 atoms. Observations/parameters ratio is 1.60 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2798 (Rfree = 0.000) for 3965 atoms. Found 30 (38 requested) and removed 0 (38 requested) atoms. Cycle 47: After refmac, R = 0.2510 (Rfree = 0.000) for 3965 atoms. Found 18 (38 requested) and removed 2 (38 requested) atoms. Cycle 48: After refmac, R = 0.2418 (Rfree = 0.000) for 3965 atoms. Found 10 (38 requested) and removed 5 (38 requested) atoms. Cycle 49: After refmac, R = 0.2396 (Rfree = 0.000) for 3965 atoms. Found 11 (38 requested) and removed 5 (38 requested) atoms. Writing output files ... Normal termination of warpNtrace Sun 23 Dec 23:39:09 GMT 2018 Job finished. TimeTaking 76.02 Used memory is bytes: 4376080