null Sun 23 Dec 22:23:10 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 2g0t-3.2-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2g0t-3.2-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2g0t-3.2-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2g0t-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/2g0t-3.2-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2g0t-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 ============================================================ Sun 23 Dec 22:23:19 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/2g0t-3.2-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2g0t-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 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-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: 213 Cell parameters: 191.568 191.568 191.568 90.000 90.000 90.000 Input sequence file: 2g0t-3.2-parrot-hancs.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 20353 reflections ( 99.79 % complete ) and 0 restraints for refining 6218 atoms. Observations/parameters ratio is 0.82 ------------------------------------------------------ Starting model: R = 0.3293 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2849 (Rfree = 0.000) for 6218 atoms. Found 55 (55 requested) and removed 71 (27 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.91 2.26 Search for helices and strands: 0 residues in 0 chains, 6337 seeds are put forward NCS extension: 0 residues added, 6337 seeds are put forward Round 1: 493 peptides, 72 chains. Longest chain 20 peptides. Score 0.476 Round 2: 535 peptides, 55 chains. Longest chain 25 peptides. Score 0.612 Round 3: 531 peptides, 52 chains. Longest chain 38 peptides. Score 0.623 Round 4: 549 peptides, 52 chains. Longest chain 44 peptides. Score 0.640 Round 5: 549 peptides, 50 chains. Longest chain 35 peptides. Score 0.649 Taking the results from Round 5 Chains 54, Residues 499, Estimated correctness of the model 53.5 % 13 chains (175 residues) have been docked in sequence ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 8851 restraints for refining 5238 atoms. 6232 conditional restraints added. Observations/parameters ratio is 0.97 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2886 (Rfree = 0.000) for 5238 atoms. Found 46 (46 requested) and removed 47 (23 requested) atoms. Cycle 2: After refmac, R = 0.2733 (Rfree = 0.000) for 5171 atoms. Found 46 (46 requested) and removed 41 (23 requested) atoms. Cycle 3: After refmac, R = 0.2614 (Rfree = 0.000) for 5151 atoms. Found 42 (46 requested) and removed 42 (23 requested) atoms. Cycle 4: After refmac, R = 0.2560 (Rfree = 0.000) for 5132 atoms. Found 41 (46 requested) and removed 40 (23 requested) atoms. Cycle 5: After refmac, R = 0.2488 (Rfree = 0.000) for 5125 atoms. Found 33 (46 requested) and removed 33 (23 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.87 2.23 Search for helices and strands: 0 residues in 0 chains, 5281 seeds are put forward NCS extension: 41 residues added (3 deleted due to clashes), 5322 seeds are put forward Round 1: 532 peptides, 55 chains. Longest chain 37 peptides. Score 0.609 Round 2: 548 peptides, 46 chains. Longest chain 39 peptides. Score 0.666 Round 3: 555 peptides, 46 chains. Longest chain 39 peptides. Score 0.673 Round 4: 563 peptides, 44 chains. Longest chain 37 peptides. Score 0.688 Round 5: 574 peptides, 41 chains. Longest chain 54 peptides. Score 0.710 Taking the results from Round 5 Chains 52, Residues 533, Estimated correctness of the model 67.2 % 15 chains (267 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 241 A and 249 A Built loop between residues 268 A and 276 A 47 chains (537 residues) following loop building 13 chains (281 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 7620 restraints for refining 5111 atoms. 4452 conditional restraints added. Observations/parameters ratio is 1.00 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2885 (Rfree = 0.000) for 5111 atoms. Found 45 (45 requested) and removed 58 (22 requested) atoms. Cycle 7: After refmac, R = 0.2654 (Rfree = 0.000) for 5064 atoms. Found 44 (44 requested) and removed 42 (22 requested) atoms. Cycle 8: After refmac, R = 0.2544 (Rfree = 0.000) for 5048 atoms. Found 43 (43 requested) and removed 32 (22 requested) atoms. Cycle 9: After refmac, R = 0.2440 (Rfree = 0.000) for 5054 atoms. Found 22 (42 requested) and removed 30 (22 requested) atoms. Cycle 10: After refmac, R = 0.2403 (Rfree = 0.000) for 5037 atoms. Found 20 (41 requested) and removed 26 (22 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.79 2.17 Search for helices and strands: 0 residues in 0 chains, 5174 seeds are put forward NCS extension: 44 residues added (49 deleted due to clashes), 5218 seeds are put forward Round 1: 553 peptides, 48 chains. Longest chain 33 peptides. Score 0.662 Round 2: 574 peptides, 42 chains. Longest chain 51 peptides. Score 0.706 Round 3: 584 peptides, 46 chains. Longest chain 51 peptides. Score 0.698 Round 4: 583 peptides, 40 chains. Longest chain 47 peptides. Score 0.721 Round 5: 575 peptides, 46 chains. Longest chain 54 peptides. Score 0.690 Taking the results from Round 4 Chains 49, Residues 543, Estimated correctness of the model 69.5 % 13 chains (275 residues) have been docked in sequence Building loops using Loopy2018 49 chains (543 residues) following loop building 13 chains (275 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 7823 restraints for refining 5112 atoms. 4675 conditional restraints added. Observations/parameters ratio is 1.00 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2716 (Rfree = 0.000) for 5112 atoms. Found 40 (40 requested) and removed 45 (22 requested) atoms. Cycle 12: After refmac, R = 0.2523 (Rfree = 0.000) for 5085 atoms. Found 40 (40 requested) and removed 28 (22 requested) atoms. Cycle 13: After refmac, R = 0.2415 (Rfree = 0.000) for 5075 atoms. Found 39 (39 requested) and removed 24 (22 requested) atoms. Cycle 14: After refmac, R = 0.2353 (Rfree = 0.000) for 5079 atoms. Found 24 (38 requested) and removed 24 (22 requested) atoms. Cycle 15: After refmac, R = 0.2309 (Rfree = 0.000) for 5067 atoms. Found 23 (37 requested) and removed 22 (22 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.76 2.15 Search for helices and strands: 0 residues in 0 chains, 5217 seeds are put forward NCS extension: 38 residues added (37 deleted due to clashes), 5255 seeds are put forward Round 1: 563 peptides, 41 chains. Longest chain 47 peptides. Score 0.701 Round 2: 591 peptides, 35 chains. Longest chain 88 peptides. Score 0.747 Round 3: 595 peptides, 30 chains. Longest chain 71 peptides. Score 0.768 Round 4: 595 peptides, 40 chains. Longest chain 64 peptides. Score 0.731 Round 5: 589 peptides, 42 chains. Longest chain 51 peptides. Score 0.718 Taking the results from Round 3 Chains 34, Residues 565, Estimated correctness of the model 78.2 % 11 chains (379 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 52 A and 55 A Built loop between residues 285 A and 288 A Built loop between residues 285 B and 288 B 31 chains (571 residues) following loop building 8 chains (385 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6974 restraints for refining 5193 atoms. 3198 conditional restraints added. Observations/parameters ratio is 0.98 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2620 (Rfree = 0.000) for 5193 atoms. Found 37 (37 requested) and removed 45 (23 requested) atoms. Cycle 17: After refmac, R = 0.2465 (Rfree = 0.000) for 5159 atoms. Found 36 (36 requested) and removed 35 (23 requested) atoms. Cycle 18: After refmac, R = 0.2350 (Rfree = 0.000) for 5142 atoms. Found 35 (35 requested) and removed 27 (23 requested) atoms. Cycle 19: After refmac, R = 0.2266 (Rfree = 0.000) for 5139 atoms. Found 32 (34 requested) and removed 26 (23 requested) atoms. Cycle 20: After refmac, R = 0.2215 (Rfree = 0.000) for 5140 atoms. Found 21 (33 requested) and removed 24 (23 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.75 2.14 Search for helices and strands: 0 residues in 0 chains, 5286 seeds are put forward NCS extension: 24 residues added (56 deleted due to clashes), 5310 seeds are put forward Round 1: 581 peptides, 41 chains. Longest chain 56 peptides. Score 0.716 Round 2: 598 peptides, 35 chains. Longest chain 52 peptides. Score 0.752 Round 3: 601 peptides, 40 chains. Longest chain 54 peptides. Score 0.735 Round 4: 578 peptides, 43 chains. Longest chain 36 peptides. Score 0.705 Round 5: 594 peptides, 43 chains. Longest chain 51 peptides. Score 0.718 Taking the results from Round 2 Chains 39, Residues 563, Estimated correctness of the model 75.4 % 15 chains (389 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 204 A and 215 A Built loop between residues 264 A and 269 A Built loop between residues 285 A and 288 A Built loop between residues 269 B and 273 B Built loop between residues 302 B and 308 B Built loop between residues 325 B and 328 B 30 chains (582 residues) following loop building 9 chains (415 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6744 restraints for refining 5169 atoms. 2830 conditional restraints added. Observations/parameters ratio is 0.98 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2495 (Rfree = 0.000) for 5169 atoms. Found 32 (32 requested) and removed 35 (23 requested) atoms. Cycle 22: After refmac, R = 0.2328 (Rfree = 0.000) for 5150 atoms. Found 31 (31 requested) and removed 30 (23 requested) atoms. Cycle 23: After refmac, R = 0.2231 (Rfree = 0.000) for 5140 atoms. Found 30 (30 requested) and removed 27 (23 requested) atoms. Cycle 24: After refmac, R = 0.2162 (Rfree = 0.000) for 5141 atoms. Found 29 (29 requested) and removed 23 (23 requested) atoms. Cycle 25: After refmac, R = 0.2127 (Rfree = 0.000) for 5146 atoms. Found 29 (29 requested) and removed 29 (23 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.75 2.14 Search for helices and strands: 0 residues in 0 chains, 5281 seeds are put forward NCS extension: 92 residues added (118 deleted due to clashes), 5373 seeds are put forward Round 1: 603 peptides, 34 chains. Longest chain 78 peptides. Score 0.759 Round 2: 612 peptides, 30 chains. Longest chain 68 peptides. Score 0.779 Round 3: 610 peptides, 34 chains. Longest chain 49 peptides. Score 0.764 Round 4: 604 peptides, 34 chains. Longest chain 50 peptides. Score 0.760 Round 5: 594 peptides, 32 chains. Longest chain 54 peptides. Score 0.760 Taking the results from Round 2 Chains 37, Residues 582, Estimated correctness of the model 80.1 % 12 chains (380 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 196 A and 199 A Built loop between residues 205 B and 208 B Built loop between residues 271 B and 277 B Built loop between residues 320 B and 325 B 31 chains (591 residues) following loop building 8 chains (393 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6806 restraints for refining 5111 atoms. 2977 conditional restraints added. Observations/parameters ratio is 1.00 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2413 (Rfree = 0.000) for 5111 atoms. Found 27 (27 requested) and removed 41 (22 requested) atoms. Cycle 27: After refmac, R = 0.2227 (Rfree = 0.000) for 5088 atoms. Found 26 (26 requested) and removed 24 (22 requested) atoms. Cycle 28: After refmac, R = 0.2148 (Rfree = 0.000) for 5083 atoms. Found 25 (25 requested) and removed 24 (22 requested) atoms. Cycle 29: After refmac, R = 0.2075 (Rfree = 0.000) for 5079 atoms. Found 24 (24 requested) and removed 23 (22 requested) atoms. Cycle 30: After refmac, R = 0.2027 (Rfree = 0.000) for 5077 atoms. Found 23 (23 requested) and removed 24 (22 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.75 2.14 Search for helices and strands: 0 residues in 0 chains, 5188 seeds are put forward NCS extension: 50 residues added (137 deleted due to clashes), 5238 seeds are put forward Round 1: 603 peptides, 32 chains. Longest chain 72 peptides. Score 0.766 Round 2: 613 peptides, 30 chains. Longest chain 61 peptides. Score 0.780 Round 3: 608 peptides, 40 chains. Longest chain 51 peptides. Score 0.740 Round 4: 611 peptides, 34 chains. Longest chain 58 peptides. Score 0.764 Round 5: 597 peptides, 41 chains. Longest chain 62 peptides. Score 0.728 Taking the results from Round 2 Chains 36, Residues 583, Estimated correctness of the model 80.2 % 14 chains (418 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 213 A and 216 A Built loop between residues 250 A and 261 A Built loop between residues 281 A and 284 A Built loop between residues 211 B and 215 B Built loop between residues 222 B and 228 B Built loop between residues 238 B and 246 B Built loop between residues 294 B and 297 B Built loop between residues 322 B and 329 B 24 chains (607 residues) following loop building 6 chains (455 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6289 restraints for refining 5141 atoms. 2137 conditional restraints added. Observations/parameters ratio is 0.99 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2401 (Rfree = 0.000) for 5141 atoms. Found 23 (23 requested) and removed 41 (23 requested) atoms. Cycle 32: After refmac, R = 0.2220 (Rfree = 0.000) for 5106 atoms. Found 22 (22 requested) and removed 26 (22 requested) atoms. Cycle 33: After refmac, R = 0.2137 (Rfree = 0.000) for 5098 atoms. Found 22 (22 requested) and removed 28 (22 requested) atoms. Cycle 34: After refmac, R = 0.2083 (Rfree = 0.000) for 5086 atoms. Found 22 (22 requested) and removed 24 (22 requested) atoms. Cycle 35: After refmac, R = 0.2056 (Rfree = 0.000) for 5081 atoms. Found 22 (22 requested) and removed 24 (22 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.76 2.15 Search for helices and strands: 0 residues in 0 chains, 5231 seeds are put forward NCS extension: 91 residues added (127 deleted due to clashes), 5322 seeds are put forward Round 1: 601 peptides, 31 chains. Longest chain 74 peptides. Score 0.768 Round 2: 603 peptides, 30 chains. Longest chain 149 peptides. Score 0.773 Round 3: 613 peptides, 34 chains. Longest chain 62 peptides. Score 0.766 Round 4: 597 peptides, 40 chains. Longest chain 44 peptides. Score 0.732 Round 5: 618 peptides, 30 chains. Longest chain 93 peptides. Score 0.783 Taking the results from Round 5 Chains 33, Residues 588, Estimated correctness of the model 80.7 % 17 chains (472 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 45 A and 48 A Built loop between residues 85 A and 88 A Built loop between residues 174 A and 177 A Built loop between residues 193 A and 197 A Built loop between residues 288 A and 291 A Built loop between residues 313 A and 316 A Built loop between residues 206 B and 210 B Built loop between residues 222 B and 226 B 25 chains (607 residues) following loop building 9 chains (491 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 6246 restraints for refining 5184 atoms. 1972 conditional restraints added. Observations/parameters ratio is 0.98 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2532 (Rfree = 0.000) for 5184 atoms. Found 23 (23 requested) and removed 51 (23 requested) atoms. Cycle 37: After refmac, R = 0.2305 (Rfree = 0.000) for 5141 atoms. Found 23 (23 requested) and removed 32 (23 requested) atoms. Cycle 38: After refmac, R = 0.2232 (Rfree = 0.000) for 5123 atoms. Found 22 (22 requested) and removed 24 (22 requested) atoms. Cycle 39: After refmac, R = 0.2174 (Rfree = 0.000) for 5119 atoms. Found 22 (22 requested) and removed 22 (22 requested) atoms. Cycle 40: After refmac, R = 0.2145 (Rfree = 0.000) for 5115 atoms. Found 22 (22 requested) and removed 23 (22 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.74 2.13 Search for helices and strands: 0 residues in 0 chains, 5253 seeds are put forward NCS extension: 54 residues added (198 deleted due to clashes), 5307 seeds are put forward Round 1: 611 peptides, 31 chains. Longest chain 59 peptides. Score 0.775 Round 2: 625 peptides, 23 chains. Longest chain 112 peptides. Score 0.810 Round 3: 609 peptides, 38 chains. Longest chain 76 peptides. Score 0.748 Round 4: 609 peptides, 30 chains. Longest chain 51 peptides. Score 0.777 Round 5: 597 peptides, 40 chains. Longest chain 43 peptides. Score 0.732 Taking the results from Round 2 Chains 29, Residues 602, Estimated correctness of the model 84.9 % 15 chains (525 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 41 A and 45 A Built loop between residues 148 A and 157 A Built loop between residues 213 A and 217 A Built loop between residues 267 A and 271 A Built loop between residues 316 A and 319 A Built loop between residues 326 A and 329 A Built loop between residues 199 B and 202 B Built loop between residues 235 B and 239 B 19 chains (624 residues) following loop building 7 chains (551 residues) in sequence following loop building ------------------------------------------------------ 20353 reflections ( 99.79 % complete ) and 5909 restraints for refining 5229 atoms. 1325 conditional restraints added. Observations/parameters ratio is 0.97 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2463 (Rfree = 0.000) for 5229 atoms. Found 23 (23 requested) and removed 53 (23 requested) atoms. Cycle 42: After refmac, R = 0.2253 (Rfree = 0.000) for 5183 atoms. Found 23 (23 requested) and removed 27 (23 requested) atoms. Cycle 43: After refmac, R = 0.2146 (Rfree = 0.000) for 5164 atoms. Found 23 (23 requested) and removed 25 (23 requested) atoms. Cycle 44: After refmac, R = 0.2081 (Rfree = 0.000) for 5156 atoms. Found 23 (23 requested) and removed 26 (23 requested) atoms. Cycle 45: After refmac, R = 0.2039 (Rfree = 0.000) for 5151 atoms. Found 23 (23 requested) and removed 23 (23 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.74 2.13 Search for helices and strands: 0 residues in 0 chains, 5288 seeds are put forward NCS extension: 333 residues added (70 deleted due to clashes), 5621 seeds are put forward Round 1: 614 peptides, 27 chains. Longest chain 89 peptides. Score 0.791 Round 2: 629 peptides, 26 chains. Longest chain 87 peptides. Score 0.803 Round 3: 613 peptides, 28 chains. Longest chain 61 peptides. Score 0.787 Round 4: 596 peptides, 29 chains. Longest chain 83 peptides. Score 0.772 Round 5: 597 peptides, 37 chains. Longest chain 43 peptides. Score 0.743 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 30, Residues 603, Estimated correctness of the model 83.9 % 16 chains (516 residues) have been docked in sequence Sequence coverage is 85 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 42 A and 47 A Built loop between residues 60 A and 64 A Built loop between residues 179 A and 182 A Built loop between residues 267 A and 271 A Built loop between residues 302 A and 305 A Built loop between residues 128 B and 133 B Built loop between residues 161 B and 165 B Built loop between residues 197 B and 200 B Built loop between residues 236 B and 239 B Built loop between residues 273 B and 276 B Built loop between residues 301 B and 304 B 19 chains (632 residues) following loop building 5 chains (545 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 20353 reflections ( 99.79 % complete ) and 4614 restraints for refining 4548 atoms. Observations/parameters ratio is 1.12 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2971 (Rfree = 0.000) for 4548 atoms. Found 20 (20 requested) and removed 0 (20 requested) atoms. Cycle 47: After refmac, R = 0.2832 (Rfree = 0.000) for 4548 atoms. Found 20 (20 requested) and removed 0 (20 requested) atoms. Cycle 48: After refmac, R = 0.2718 (Rfree = 0.000) for 4548 atoms. Found 20 (20 requested) and removed 0 (20 requested) atoms. Cycle 49: After refmac, R = 0.2620 (Rfree = 0.000) for 4548 atoms. Found 18 (20 requested) and removed 4 (20 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 01:43:51 GMT 2018 Job finished. TimeTaking 200.69 Used memory is bytes: 22900264