null Tue 25 Dec 19:27:57 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 2h1q-2.0-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2h1q-2.0-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2h1q-2.0-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2h1q-2.0-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/2h1q-2.0-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2h1q-2.0-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 19:28:07 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/2h1q-2.0-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2h1q-2.0-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 562 and 0 Target number of residues in the AU: 562 Target solvent content: 0.5196 Checking the provided sequence file Detected sequence length: 270 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 540 Adjusted target solvent content: 0.54 Input MTZ file: 2h1q-2.0-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: 169 Cell parameters: 120.720 120.720 75.240 90.000 90.000 120.000 Input sequence file: 2h1q-2.0-parrot-hancs.fasta_lf Building free atoms model in initial map for 4320 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 1 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: 28.996 2.010 Wilson plot Bfac: 27.70 40362 reflections ( 96.95 % complete ) and 0 restraints for refining 4833 atoms. Observations/parameters ratio is 2.09 ------------------------------------------------------ Starting model: R = 0.3713 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.3285 (Rfree = 0.000) for 4833 atoms. Found 95 (163 requested) and removed 102 (81 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.32 2.20 NCS extension: 0 residues added, 4826 seeds are put forward Round 1: 279 peptides, 43 chains. Longest chain 16 peptides. Score 0.463 Round 2: 319 peptides, 37 chains. Longest chain 21 peptides. Score 0.605 Round 3: 345 peptides, 37 chains. Longest chain 26 peptides. Score 0.651 Round 4: 355 peptides, 34 chains. Longest chain 24 peptides. Score 0.690 Round 5: 358 peptides, 34 chains. Longest chain 28 peptides. Score 0.695 Taking the results from Round 5 Chains 41, Residues 324, Estimated correctness of the model 91.8 % 9 chains (128 residues) have been docked in sequence ------------------------------------------------------ 40362 reflections ( 96.95 % complete ) and 7299 restraints for refining 4184 atoms. 5603 conditional restraints added. Observations/parameters ratio is 2.41 ------------------------------------------------------ Cycle 1: After refmac, R = 0.3402 (Rfree = 0.000) for 4184 atoms. Found 116 (141 requested) and removed 74 (70 requested) atoms. Cycle 2: After refmac, R = 0.3104 (Rfree = 0.000) for 4214 atoms. Found 78 (142 requested) and removed 71 (71 requested) atoms. Cycle 3: After refmac, R = 0.2929 (Rfree = 0.000) for 4203 atoms. Found 61 (142 requested) and removed 45 (71 requested) atoms. Cycle 4: After refmac, R = 0.2845 (Rfree = 0.000) for 4205 atoms. Found 52 (142 requested) and removed 40 (71 requested) atoms. Cycle 5: After refmac, R = 0.2770 (Rfree = 0.000) for 4210 atoms. Found 33 (142 requested) and removed 18 (71 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.23 2.11 NCS extension: 27 residues added (7 deleted due to clashes), 4260 seeds are put forward Round 1: 346 peptides, 35 chains. Longest chain 27 peptides. Score 0.669 Round 2: 375 peptides, 33 chains. Longest chain 34 peptides. Score 0.727 Round 3: 374 peptides, 28 chains. Longest chain 41 peptides. Score 0.758 Round 4: 381 peptides, 29 chains. Longest chain 39 peptides. Score 0.760 Round 5: 375 peptides, 23 chains. Longest chain 67 peptides. Score 0.789 Taking the results from Round 5 Chains 31, Residues 352, Estimated correctness of the model 95.8 % 12 chains (253 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 40 A and 45 A Built loop between residues 60 B and 67 B Built loop between residues 87 B and 94 B Built loop between residues 172 B and 181 B 23 chains (366 residues) following loop building 8 chains (277 residues) in sequence following loop building ------------------------------------------------------ 40362 reflections ( 96.95 % complete ) and 5766 restraints for refining 4246 atoms. 3254 conditional restraints added. Observations/parameters ratio is 2.38 ------------------------------------------------------ Cycle 6: After refmac, R = 0.3174 (Rfree = 0.000) for 4246 atoms. Found 106 (143 requested) and removed 88 (71 requested) atoms. Cycle 7: After refmac, R = 0.2903 (Rfree = 0.000) for 4247 atoms. Found 101 (141 requested) and removed 72 (72 requested) atoms. Cycle 8: After refmac, R = 0.2735 (Rfree = 0.000) for 4270 atoms. Found 78 (138 requested) and removed 35 (72 requested) atoms. Cycle 9: After refmac, R = 0.2626 (Rfree = 0.000) for 4309 atoms. Found 66 (139 requested) and removed 32 (72 requested) atoms. Cycle 10: After refmac, R = 0.2547 (Rfree = 0.000) for 4340 atoms. Found 48 (140 requested) and removed 31 (73 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.20 2.09 NCS extension: 32 residues added (66 deleted due to clashes), 4409 seeds are put forward Round 1: 371 peptides, 23 chains. Longest chain 41 peptides. Score 0.784 Round 2: 384 peptides, 21 chains. Longest chain 57 peptides. Score 0.810 Round 3: 386 peptides, 19 chains. Longest chain 68 peptides. Score 0.822 Round 4: 391 peptides, 22 chains. Longest chain 70 peptides. Score 0.811 Round 5: 390 peptides, 21 chains. Longest chain 67 peptides. Score 0.816 Taking the results from Round 3 Chains 21, Residues 367, Estimated correctness of the model 96.9 % 9 chains (295 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 211 A and 214 A Built loop between residues 168 B and 174 B 18 chains (370 residues) following loop building 7 chains (302 residues) in sequence following loop building ------------------------------------------------------ 40362 reflections ( 96.95 % complete ) and 5344 restraints for refining 4184 atoms. 2697 conditional restraints added. Observations/parameters ratio is 2.41 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2765 (Rfree = 0.000) for 4184 atoms. Found 100 (133 requested) and removed 65 (70 requested) atoms. Cycle 12: After refmac, R = 0.2589 (Rfree = 0.000) for 4214 atoms. Found 71 (131 requested) and removed 35 (71 requested) atoms. Cycle 13: After refmac, R = 0.2491 (Rfree = 0.000) for 4241 atoms. Found 73 (132 requested) and removed 27 (71 requested) atoms. Cycle 14: After refmac, R = 0.2392 (Rfree = 0.000) for 4286 atoms. Found 42 (132 requested) and removed 13 (72 requested) atoms. Cycle 15: After refmac, R = 0.2340 (Rfree = 0.000) for 4310 atoms. Found 39 (133 requested) and removed 19 (72 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.17 2.06 NCS extension: 29 residues added (26 deleted due to clashes), 4370 seeds are put forward Round 1: 391 peptides, 17 chains. Longest chain 85 peptides. Score 0.837 Round 2: 398 peptides, 16 chains. Longest chain 86 peptides. Score 0.848 Round 3: 398 peptides, 19 chains. Longest chain 89 peptides. Score 0.834 Round 4: 400 peptides, 14 chains. Longest chain 82 peptides. Score 0.859 Round 5: 400 peptides, 15 chains. Longest chain 80 peptides. Score 0.854 Taking the results from Round 4 Chains 15, Residues 386, Estimated correctness of the model 98.0 % 8 chains (341 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 61 A and 67 A Built loop between residues 61 B and 69 B Built loop between residues 154 B and 159 B 11 chains (400 residues) following loop building 5 chains (357 residues) in sequence following loop building ------------------------------------------------------ 40362 reflections ( 96.95 % complete ) and 5008 restraints for refining 4290 atoms. 2015 conditional restraints added. Observations/parameters ratio is 2.35 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2687 (Rfree = 0.000) for 4290 atoms. Found 118 (132 requested) and removed 75 (72 requested) atoms. Cycle 17: After refmac, R = 0.2501 (Rfree = 0.000) for 4325 atoms. Found 49 (131 requested) and removed 41 (73 requested) atoms. Cycle 18: After refmac, R = 0.2404 (Rfree = 0.000) for 4327 atoms. Found 64 (128 requested) and removed 27 (73 requested) atoms. Cycle 19: After refmac, R = 0.2331 (Rfree = 0.000) for 4360 atoms. Found 54 (129 requested) and removed 22 (73 requested) atoms. Cycle 20: After refmac, R = 0.2286 (Rfree = 0.000) for 4389 atoms. Found 51 (130 requested) and removed 27 (74 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.17 2.06 NCS extension: 31 residues added (71 deleted due to clashes), 4451 seeds are put forward Round 1: 414 peptides, 14 chains. Longest chain 103 peptides. Score 0.870 Round 2: 417 peptides, 14 chains. Longest chain 82 peptides. Score 0.872 Round 3: 408 peptides, 15 chains. Longest chain 54 peptides. Score 0.861 Round 4: 411 peptides, 15 chains. Longest chain 113 peptides. Score 0.863 Round 5: 409 peptides, 18 chains. Longest chain 83 peptides. Score 0.848 Taking the results from Round 2 Chains 18, Residues 403, Estimated correctness of the model 98.3 % 8 chains (360 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 218 A and 227 A Built loop between residues 170 B and 174 B 15 chains (410 residues) following loop building 6 chains (371 residues) in sequence following loop building ------------------------------------------------------ 40362 reflections ( 96.95 % complete ) and 4862 restraints for refining 4291 atoms. 1810 conditional restraints added. Observations/parameters ratio is 2.35 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2490 (Rfree = 0.000) for 4291 atoms. Found 109 (124 requested) and removed 68 (72 requested) atoms. Cycle 22: After refmac, R = 0.2377 (Rfree = 0.000) for 4325 atoms. Found 67 (123 requested) and removed 30 (73 requested) atoms. Cycle 23: After refmac, R = 0.2304 (Rfree = 0.000) for 4360 atoms. Found 70 (123 requested) and removed 29 (73 requested) atoms. Cycle 24: After refmac, R = 0.2280 (Rfree = 0.000) for 4393 atoms. Found 59 (124 requested) and removed 35 (74 requested) atoms. Cycle 25: After refmac, R = 0.2229 (Rfree = 0.000) for 4413 atoms. Found 54 (122 requested) and removed 36 (74 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.17 2.06 NCS extension: 13 residues added (3 deleted due to clashes), 4446 seeds are put forward Round 1: 404 peptides, 14 chains. Longest chain 85 peptides. Score 0.862 Round 2: 409 peptides, 14 chains. Longest chain 102 peptides. Score 0.866 Round 3: 404 peptides, 13 chains. Longest chain 102 peptides. Score 0.867 Round 4: 408 peptides, 18 chains. Longest chain 81 peptides. Score 0.847 Round 5: 402 peptides, 14 chains. Longest chain 78 peptides. Score 0.861 Taking the results from Round 3 Chains 13, Residues 391, Estimated correctness of the model 98.2 % 8 chains (347 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 60 A and 68 A Built loop between residues 213 A and 216 A Built loop between residues 58 B and 65 B 10 chains (406 residues) following loop building 5 chains (362 residues) in sequence following loop building ------------------------------------------------------ 40362 reflections ( 96.95 % complete ) and 4838 restraints for refining 4273 atoms. 1809 conditional restraints added. Observations/parameters ratio is 2.36 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2501 (Rfree = 0.000) for 4273 atoms. Found 115 (115 requested) and removed 75 (72 requested) atoms. Cycle 27: After refmac, R = 0.2380 (Rfree = 0.000) for 4308 atoms. Found 70 (113 requested) and removed 35 (72 requested) atoms. Cycle 28: After refmac, R = 0.2301 (Rfree = 0.000) for 4341 atoms. Found 62 (114 requested) and removed 23 (73 requested) atoms. Cycle 29: After refmac, R = 0.2257 (Rfree = 0.000) for 4379 atoms. Found 53 (115 requested) and removed 28 (73 requested) atoms. Cycle 30: After refmac, R = 0.2242 (Rfree = 0.000) for 4400 atoms. Found 44 (112 requested) and removed 27 (74 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.17 2.06 NCS extension: 24 residues added (59 deleted due to clashes), 4442 seeds are put forward Round 1: 401 peptides, 12 chains. Longest chain 102 peptides. Score 0.869 Round 2: 409 peptides, 13 chains. Longest chain 103 peptides. Score 0.870 Round 3: 402 peptides, 13 chains. Longest chain 102 peptides. Score 0.865 Round 4: 393 peptides, 17 chains. Longest chain 90 peptides. Score 0.839 Round 5: 398 peptides, 18 chains. Longest chain 45 peptides. Score 0.839 Taking the results from Round 2 Chains 14, Residues 396, Estimated correctness of the model 98.3 % 7 chains (353 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 61 A and 67 A Built loop between residues 60 B and 69 B 11 chains (407 residues) following loop building 5 chains (366 residues) in sequence following loop building ------------------------------------------------------ 40362 reflections ( 96.95 % complete ) and 4865 restraints for refining 4285 atoms. 1824 conditional restraints added. Observations/parameters ratio is 2.35 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2464 (Rfree = 0.000) for 4285 atoms. Found 106 (107 requested) and removed 72 (72 requested) atoms. Cycle 32: After refmac, R = 0.2339 (Rfree = 0.000) for 4315 atoms. Found 80 (104 requested) and removed 42 (72 requested) atoms. Cycle 33: After refmac, R = 0.2266 (Rfree = 0.000) for 4348 atoms. Found 60 (103 requested) and removed 32 (73 requested) atoms. Cycle 34: After refmac, R = 0.2222 (Rfree = 0.000) for 4373 atoms. Found 63 (100 requested) and removed 27 (73 requested) atoms. Cycle 35: After refmac, R = 0.2198 (Rfree = 0.000) for 4405 atoms. Found 47 (101 requested) and removed 38 (74 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.16 2.05 NCS extension: 54 residues added (55 deleted due to clashes), 4469 seeds are put forward Round 1: 413 peptides, 12 chains. Longest chain 111 peptides. Score 0.878 Round 2: 418 peptides, 14 chains. Longest chain 111 peptides. Score 0.873 Round 3: 414 peptides, 15 chains. Longest chain 111 peptides. Score 0.865 Round 4: 412 peptides, 15 chains. Longest chain 99 peptides. Score 0.864 Round 5: 401 peptides, 21 chains. Longest chain 67 peptides. Score 0.826 Taking the results from Round 1 Chains 13, Residues 401, Estimated correctness of the model 98.5 % 8 chains (376 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 60 A and 67 A Built loop between residues 250 A and 259 A Built loop between residues 58 B and 67 B 10 chains (423 residues) following loop building 5 chains (398 residues) in sequence following loop building ------------------------------------------------------ 40362 reflections ( 96.95 % complete ) and 4734 restraints for refining 4340 atoms. 1504 conditional restraints added. Observations/parameters ratio is 2.33 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2470 (Rfree = 0.000) for 4340 atoms. Found 96 (96 requested) and removed 76 (73 requested) atoms. Cycle 37: After refmac, R = 0.2347 (Rfree = 0.000) for 4359 atoms. Found 82 (94 requested) and removed 31 (73 requested) atoms. Cycle 38: After refmac, R = 0.2293 (Rfree = 0.000) for 4405 atoms. Found 67 (95 requested) and removed 23 (74 requested) atoms. Cycle 39: After refmac, R = 0.2254 (Rfree = 0.000) for 4445 atoms. Found 61 (96 requested) and removed 40 (75 requested) atoms. Cycle 40: After refmac, R = 0.2221 (Rfree = 0.000) for 4459 atoms. Found 59 (93 requested) and removed 36 (75 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.16 2.05 NCS extension: 19 residues added (17 deleted due to clashes), 4504 seeds are put forward Round 1: 415 peptides, 10 chains. Longest chain 110 peptides. Score 0.887 Round 2: 419 peptides, 10 chains. Longest chain 112 peptides. Score 0.890 Round 3: 413 peptides, 16 chains. Longest chain 65 peptides. Score 0.860 Round 4: 414 peptides, 9 chains. Longest chain 112 peptides. Score 0.890 Round 5: 414 peptides, 15 chains. Longest chain 110 peptides. Score 0.865 Taking the results from Round 4 Chains 9, Residues 405, Estimated correctness of the model 98.7 % 7 chains (394 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 60 A and 69 A Built loop between residues 62 B and 67 B Built loop between residues 251 B and 261 B 6 chains (426 residues) following loop building 4 chains (415 residues) in sequence following loop building ------------------------------------------------------ 40362 reflections ( 96.95 % complete ) and 4753 restraints for refining 4398 atoms. 1442 conditional restraints added. Observations/parameters ratio is 2.29 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2552 (Rfree = 0.000) for 4398 atoms. Found 89 (89 requested) and removed 77 (74 requested) atoms. Cycle 42: After refmac, R = 0.2390 (Rfree = 0.000) for 4404 atoms. Found 64 (86 requested) and removed 36 (74 requested) atoms. Cycle 43: After refmac, R = 0.2292 (Rfree = 0.000) for 4426 atoms. Found 68 (83 requested) and removed 20 (74 requested) atoms. Cycle 44: After refmac, R = 0.2224 (Rfree = 0.000) for 4471 atoms. Found 49 (85 requested) and removed 23 (75 requested) atoms. Cycle 45: After refmac, R = 0.2172 (Rfree = 0.000) for 4492 atoms. Found 54 (85 requested) and removed 42 (75 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.16 2.05 NCS extension: 20 residues added (3 deleted due to clashes), 4526 seeds are put forward Round 1: 415 peptides, 15 chains. Longest chain 111 peptides. Score 0.866 Round 2: 420 peptides, 12 chains. Longest chain 117 peptides. Score 0.882 Round 3: 417 peptides, 14 chains. Longest chain 91 peptides. Score 0.872 Round 4: 416 peptides, 14 chains. Longest chain 92 peptides. Score 0.871 Round 5: 416 peptides, 14 chains. Longest chain 123 peptides. Score 0.871 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 12, Residues 408, Estimated correctness of the model 98.6 % 8 chains (383 residues) have been docked in sequence Sequence coverage is 93 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 169 A and 172 A Built loop between residues 224 A and 227 A Built loop between residues 60 B and 65 B 9 chains (416 residues) following loop building 5 chains (391 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 40362 reflections ( 96.95 % complete ) and 3202 restraints for refining 3136 atoms. Observations/parameters ratio is 3.22 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2958 (Rfree = 0.000) for 3136 atoms. Found 32 (57 requested) and removed 0 (57 requested) atoms. Cycle 47: After refmac, R = 0.2812 (Rfree = 0.000) for 3136 atoms. Found 16 (57 requested) and removed 1 (53 requested) atoms. Cycle 48: After refmac, R = 0.2717 (Rfree = 0.000) for 3136 atoms. Found 12 (58 requested) and removed 3 (53 requested) atoms. Cycle 49: After refmac, R = 0.2653 (Rfree = 0.000) for 3136 atoms. Found 11 (58 requested) and removed 5 (53 requested) atoms. Writing output files ... Normal termination of warpNtrace Tue 25 Dec 20:48:41 GMT 2018 Job finished. TimeTaking 80.74 Used memory is bytes: 8041600