null Sun 23 Dec 22:22:43 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 2fur-3.2-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/2fur-3.2-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/2fur-3.2-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2fur-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/2fur-3.2-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2fur-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 22:22:53 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/2fur-3.2-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/2fur-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 273 and 0 Target number of residues in the AU: 273 Target solvent content: 0.6368 Checking the provided sequence file Detected sequence length: 209 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 418 Adjusted target solvent content: 0.44 Input MTZ file: 2fur-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: 19 Cell parameters: 61.040 66.690 99.940 90.000 90.000 90.000 Input sequence file: 2fur-3.2-parrot-hancs.fasta_lf Building free atoms model in initial map for 3344 target number of atoms Had to go as low as 0.65 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: 55.473 3.200 Wilson plot Bfac: 69.88 7113 reflections ( 99.69 % complete ) and 0 restraints for refining 3710 atoms. Observations/parameters ratio is 0.48 ------------------------------------------------------ Starting model: R = 0.3083 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2629 (Rfree = 0.000) for 3710 atoms. Found 12 (33 requested) and removed 33 (16 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 3.23 3.50 Search for helices and strands: 0 residues in 0 chains, 3771 seeds are put forward NCS extension: 0 residues added, 3771 seeds are put forward Round 1: 206 peptides, 33 chains. Longest chain 13 peptides. Score 0.475 Round 2: 251 peptides, 31 chains. Longest chain 26 peptides. Score 0.642 Round 3: 273 peptides, 26 chains. Longest chain 22 peptides. Score 0.745 Round 4: 269 peptides, 28 chains. Longest chain 24 peptides. Score 0.718 Round 5: 280 peptides, 27 chains. Longest chain 27 peptides. Score 0.750 Taking the results from Round 5 Chains 35, Residues 253, Estimated correctness of the model 75.1 % 5 chains (62 residues) have been docked in sequence Building loops using Loopy2018 35 chains (253 residues) following loop building 5 chains (62 residues) in sequence following loop building ------------------------------------------------------ 7113 reflections ( 99.69 % complete ) and 6019 restraints for refining 3051 atoms. 4832 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2399 (Rfree = 0.000) for 3051 atoms. Found 17 (27 requested) and removed 39 (13 requested) atoms. Cycle 2: After refmac, R = 0.2231 (Rfree = 0.000) for 2998 atoms. Found 24 (26 requested) and removed 19 (13 requested) atoms. Cycle 3: After refmac, R = 0.2085 (Rfree = 0.000) for 2991 atoms. Found 7 (25 requested) and removed 14 (13 requested) atoms. Cycle 4: After refmac, R = 0.2056 (Rfree = 0.000) for 2975 atoms. Found 6 (24 requested) and removed 13 (13 requested) atoms. Cycle 5: After refmac, R = 0.2023 (Rfree = 0.000) for 2960 atoms. Found 4 (24 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 3.24 3.51 Search for helices and strands: 0 residues in 0 chains, 3025 seeds are put forward NCS extension: 27 residues added (2 deleted due to clashes), 3052 seeds are put forward Round 1: 271 peptides, 28 chains. Longest chain 34 peptides. Score 0.722 Round 2: 293 peptides, 26 chains. Longest chain 47 peptides. Score 0.782 Round 3: 300 peptides, 26 chains. Longest chain 49 peptides. Score 0.793 Round 4: 287 peptides, 30 chains. Longest chain 34 peptides. Score 0.736 Round 5: 300 peptides, 24 chains. Longest chain 50 peptides. Score 0.809 Taking the results from Round 5 Chains 28, Residues 276, Estimated correctness of the model 84.8 % 4 chains (102 residues) have been docked in sequence Building loops using Loopy2018 28 chains (276 residues) following loop building 4 chains (102 residues) in sequence following loop building ------------------------------------------------------ 7113 reflections ( 99.69 % complete ) and 5500 restraints for refining 3053 atoms. 4021 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2578 (Rfree = 0.000) for 3053 atoms. Found 23 (24 requested) and removed 40 (13 requested) atoms. Cycle 7: After refmac, R = 0.2271 (Rfree = 0.000) for 3016 atoms. Found 14 (24 requested) and removed 17 (13 requested) atoms. Cycle 8: After refmac, R = 0.2361 (Rfree = 0.000) for 3004 atoms. Found 9 (23 requested) and removed 18 (13 requested) atoms. Cycle 9: After refmac, R = 0.2072 (Rfree = 0.000) for 2983 atoms. Found 6 (22 requested) and removed 17 (13 requested) atoms. Cycle 10: After refmac, R = 0.2080 (Rfree = 0.000) for 2960 atoms. Found 2 (21 requested) and removed 16 (13 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 3.23 3.50 Search for helices and strands: 0 residues in 0 chains, 3006 seeds are put forward NCS extension: 28 residues added (23 deleted due to clashes), 3034 seeds are put forward Round 1: 292 peptides, 27 chains. Longest chain 47 peptides. Score 0.772 Round 2: 314 peptides, 25 chains. Longest chain 41 peptides. Score 0.821 Round 3: 320 peptides, 25 chains. Longest chain 48 peptides. Score 0.829 Round 4: 309 peptides, 22 chains. Longest chain 47 peptides. Score 0.835 Round 5: 315 peptides, 27 chains. Longest chain 50 peptides. Score 0.809 Taking the results from Round 4 Chains 23, Residues 287, Estimated correctness of the model 88.3 % 4 chains (94 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 67 A and 72 A 21 chains (290 residues) following loop building 3 chains (98 residues) in sequence following loop building ------------------------------------------------------ 7113 reflections ( 99.69 % complete ) and 5545 restraints for refining 3053 atoms. 4036 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2458 (Rfree = 0.000) for 3053 atoms. Found 14 (22 requested) and removed 27 (13 requested) atoms. Cycle 12: After refmac, R = 0.2253 (Rfree = 0.000) for 3034 atoms. Found 5 (21 requested) and removed 13 (13 requested) atoms. Cycle 13: After refmac, R = 0.2192 (Rfree = 0.000) for 3023 atoms. Found 7 (21 requested) and removed 14 (13 requested) atoms. Cycle 14: After refmac, R = 0.2131 (Rfree = 0.000) for 3010 atoms. Found 3 (20 requested) and removed 13 (13 requested) atoms. Cycle 15: After refmac, R = 0.2061 (Rfree = 0.000) for 2997 atoms. Found 3 (19 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 3.23 3.50 Search for helices and strands: 0 residues in 0 chains, 3071 seeds are put forward NCS extension: 101 residues added (33 deleted due to clashes), 3172 seeds are put forward Round 1: 252 peptides, 31 chains. Longest chain 25 peptides. Score 0.644 Round 2: 293 peptides, 32 chains. Longest chain 26 peptides. Score 0.729 Round 3: 283 peptides, 27 chains. Longest chain 30 peptides. Score 0.756 Round 4: 277 peptides, 28 chains. Longest chain 28 peptides. Score 0.735 Round 5: 268 peptides, 29 chains. Longest chain 40 peptides. Score 0.705 Taking the results from Round 3 Chains 33, Residues 256, Estimated correctness of the model 76.1 % 5 chains (84 residues) have been docked in sequence Building loops using Loopy2018 33 chains (256 residues) following loop building 5 chains (84 residues) in sequence following loop building ------------------------------------------------------ 7113 reflections ( 99.69 % complete ) and 5735 restraints for refining 3050 atoms. 4420 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2233 (Rfree = 0.000) for 3050 atoms. Found 14 (19 requested) and removed 18 (13 requested) atoms. Cycle 17: After refmac, R = 0.2095 (Rfree = 0.000) for 3030 atoms. Found 2 (18 requested) and removed 17 (13 requested) atoms. Cycle 18: After refmac, R = 0.2056 (Rfree = 0.000) for 3009 atoms. Found 7 (18 requested) and removed 17 (13 requested) atoms. Cycle 19: After refmac, R = 0.1918 (Rfree = 0.000) for 2995 atoms. Found 4 (17 requested) and removed 13 (13 requested) atoms. Cycle 20: After refmac, R = 0.1821 (Rfree = 0.000) for 2982 atoms. Found 2 (16 requested) and removed 14 (13 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 3.24 3.51 Search for helices and strands: 0 residues in 0 chains, 3052 seeds are put forward NCS extension: 21 residues added (4 deleted due to clashes), 3073 seeds are put forward Round 1: 256 peptides, 30 chains. Longest chain 33 peptides. Score 0.666 Round 2: 279 peptides, 25 chains. Longest chain 42 peptides. Score 0.766 Round 3: 283 peptides, 31 chains. Longest chain 33 peptides. Score 0.718 Round 4: 276 peptides, 27 chains. Longest chain 33 peptides. Score 0.742 Round 5: 282 peptides, 28 chains. Longest chain 26 peptides. Score 0.744 Taking the results from Round 2 Chains 27, Residues 254, Estimated correctness of the model 77.9 % 4 chains (91 residues) have been docked in sequence Building loops using Loopy2018 27 chains (254 residues) following loop building 4 chains (91 residues) in sequence following loop building ------------------------------------------------------ 7113 reflections ( 99.69 % complete ) and 5689 restraints for refining 3052 atoms. 4324 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2362 (Rfree = 0.000) for 3052 atoms. Found 7 (16 requested) and removed 30 (13 requested) atoms. Cycle 22: After refmac, R = 0.2211 (Rfree = 0.000) for 3018 atoms. Found 9 (16 requested) and removed 14 (13 requested) atoms. Cycle 23: After refmac, R = 0.2164 (Rfree = 0.000) for 3006 atoms. Found 11 (15 requested) and removed 21 (13 requested) atoms. Cycle 24: After refmac, R = 0.2115 (Rfree = 0.000) for 2992 atoms. Found 11 (14 requested) and removed 18 (13 requested) atoms. Cycle 25: After refmac, R = 0.1694 (Rfree = 0.000) for 2979 atoms. Found 5 (14 requested) and removed 14 (13 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 3.24 3.51 Search for helices and strands: 0 residues in 0 chains, 3054 seeds are put forward NCS extension: 44 residues added (8 deleted due to clashes), 3098 seeds are put forward Round 1: 246 peptides, 32 chains. Longest chain 28 peptides. Score 0.616 Round 2: 263 peptides, 24 chains. Longest chain 32 peptides. Score 0.745 Round 3: 261 peptides, 23 chains. Longest chain 28 peptides. Score 0.750 Round 4: 273 peptides, 23 chains. Longest chain 31 peptides. Score 0.773 Round 5: 271 peptides, 29 chains. Longest chain 28 peptides. Score 0.712 Taking the results from Round 4 Chains 27, Residues 250, Estimated correctness of the model 79.1 % 5 chains (84 residues) have been docked in sequence Building loops using Loopy2018 27 chains (250 residues) following loop building 5 chains (84 residues) in sequence following loop building ------------------------------------------------------ 7113 reflections ( 99.69 % complete ) and 5717 restraints for refining 3053 atoms. 4410 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2020 (Rfree = 0.000) for 3053 atoms. Found 13 (13 requested) and removed 23 (13 requested) atoms. Cycle 27: After refmac, R = 0.1835 (Rfree = 0.000) for 3036 atoms. Found 6 (13 requested) and removed 17 (13 requested) atoms. Cycle 28: After refmac, R = 0.1686 (Rfree = 0.000) for 3023 atoms. Found 5 (13 requested) and removed 13 (13 requested) atoms. Cycle 29: After refmac, R = 0.1695 (Rfree = 0.000) for 3014 atoms. Found 4 (13 requested) and removed 13 (13 requested) atoms. Cycle 30: After refmac, R = 0.1631 (Rfree = 0.000) for 3004 atoms. Found 1 (13 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 3.25 3.52 Search for helices and strands: 0 residues in 0 chains, 3088 seeds are put forward NCS extension: 31 residues added (1 deleted due to clashes), 3119 seeds are put forward Round 1: 255 peptides, 34 chains. Longest chain 25 peptides. Score 0.616 Round 2: 278 peptides, 25 chains. Longest chain 32 peptides. Score 0.764 Round 3: 285 peptides, 28 chains. Longest chain 27 peptides. Score 0.750 Round 4: 280 peptides, 29 chains. Longest chain 25 peptides. Score 0.731 Round 5: 262 peptides, 24 chains. Longest chain 29 peptides. Score 0.743 Taking the results from Round 2 Chains 28, Residues 253, Estimated correctness of the model 77.6 % 4 chains (56 residues) have been docked in sequence Building loops using Loopy2018 28 chains (253 residues) following loop building 4 chains (56 residues) in sequence following loop building ------------------------------------------------------ 7113 reflections ( 99.69 % complete ) and 5997 restraints for refining 3052 atoms. 4801 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2035 (Rfree = 0.000) for 3052 atoms. Found 8 (13 requested) and removed 23 (13 requested) atoms. Cycle 32: After refmac, R = 0.1864 (Rfree = 0.000) for 3028 atoms. Found 1 (13 requested) and removed 16 (13 requested) atoms. Cycle 33: After refmac, R = 0.1811 (Rfree = 0.000) for 3012 atoms. Found 3 (13 requested) and removed 13 (13 requested) atoms. Cycle 34: After refmac, R = 0.1747 (Rfree = 0.000) for 3002 atoms. Found 2 (13 requested) and removed 14 (13 requested) atoms. Cycle 35: After refmac, R = 0.1732 (Rfree = 0.000) for 2990 atoms. Found 3 (13 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 3.26 3.53 Search for helices and strands: 0 residues in 0 chains, 3062 seeds are put forward NCS extension: 26 residues added (0 deleted due to clashes), 3088 seeds are put forward Round 1: 256 peptides, 30 chains. Longest chain 25 peptides. Score 0.666 Round 2: 267 peptides, 28 chains. Longest chain 25 peptides. Score 0.714 Round 3: 257 peptides, 30 chains. Longest chain 27 peptides. Score 0.669 Round 4: 261 peptides, 25 chains. Longest chain 37 peptides. Score 0.731 Round 5: 256 peptides, 31 chains. Longest chain 29 peptides. Score 0.655 Taking the results from Round 4 Chains 28, Residues 236, Estimated correctness of the model 71.5 % 4 chains (60 residues) have been docked in sequence Building loops using Loopy2018 28 chains (236 residues) following loop building 4 chains (60 residues) in sequence following loop building ------------------------------------------------------ 7113 reflections ( 99.69 % complete ) and 6055 restraints for refining 3052 atoms. 4908 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2028 (Rfree = 0.000) for 3052 atoms. Found 13 (13 requested) and removed 17 (13 requested) atoms. Cycle 37: After refmac, R = 0.1891 (Rfree = 0.000) for 3047 atoms. Found 11 (13 requested) and removed 13 (13 requested) atoms. Cycle 38: After refmac, R = 0.1849 (Rfree = 0.000) for 3041 atoms. Found 7 (13 requested) and removed 13 (13 requested) atoms. Cycle 39: After refmac, R = 0.1814 (Rfree = 0.000) for 3034 atoms. Found 3 (13 requested) and removed 13 (13 requested) atoms. Cycle 40: After refmac, R = 0.1814 (Rfree = 0.000) for 3021 atoms. Found 9 (13 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 3.27 3.54 Search for helices and strands: 0 residues in 0 chains, 3089 seeds are put forward NCS extension: 14 residues added (9 deleted due to clashes), 3103 seeds are put forward Round 1: 225 peptides, 30 chains. Longest chain 16 peptides. Score 0.581 Round 2: 251 peptides, 25 chains. Longest chain 26 peptides. Score 0.709 Round 3: 253 peptides, 30 chains. Longest chain 18 peptides. Score 0.659 Round 4: 248 peptides, 28 chains. Longest chain 25 peptides. Score 0.669 Round 5: 233 peptides, 30 chains. Longest chain 15 peptides. Score 0.604 Taking the results from Round 2 Chains 28, Residues 226, Estimated correctness of the model 67.1 % 2 chains (21 residues) have been docked in sequence Building loops using Loopy2018 28 chains (226 residues) following loop building 2 chains (21 residues) in sequence following loop building ------------------------------------------------------ 7113 reflections ( 99.69 % complete ) and 6591 restraints for refining 3043 atoms. 5632 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1936 (Rfree = 0.000) for 3043 atoms. Found 11 (13 requested) and removed 17 (13 requested) atoms. Cycle 42: After refmac, R = 0.1807 (Rfree = 0.000) for 3035 atoms. Found 5 (13 requested) and removed 13 (13 requested) atoms. Cycle 43: After refmac, R = 0.1804 (Rfree = 0.000) for 3024 atoms. Found 3 (13 requested) and removed 13 (13 requested) atoms. Cycle 44: After refmac, R = 0.1797 (Rfree = 0.000) for 3013 atoms. Found 4 (13 requested) and removed 13 (13 requested) atoms. Cycle 45: After refmac, R = 0.1783 (Rfree = 0.000) for 3003 atoms. Found 2 (13 requested) and removed 13 (13 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 3.26 3.53 Search for helices and strands: 0 residues in 0 chains, 3067 seeds are put forward NCS extension: 20 residues added (8 deleted due to clashes), 3087 seeds are put forward Round 1: 219 peptides, 31 chains. Longest chain 23 peptides. Score 0.548 Round 2: 247 peptides, 25 chains. Longest chain 21 peptides. Score 0.700 Round 3: 245 peptides, 26 chains. Longest chain 25 peptides. Score 0.684 Round 4: 259 peptides, 23 chains. Longest chain 27 peptides. Score 0.746 Round 5: 257 peptides, 32 chains. Longest chain 18 peptides. Score 0.646 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 27, Residues 236, Estimated correctness of the model 74.3 % 2 chains (30 residues) have been docked in sequence Sequence coverage is 12 % Consider running further cycles of model building using 2fur-3_warpNtrace.pdb as input Building loops using Loopy2018 27 chains (236 residues) following loop building 2 chains (30 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. No atom update. 7113 reflections ( 99.69 % complete ) and 6473 restraints for refining 3052 atoms. 5456 conditional restraints added. Observations/parameters ratio is 0.58 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2031 (Rfree = 0.000) for 3052 atoms. Found 0 (13 requested) and removed 2 (13 requested) atoms. Cycle 47: After refmac, R = 0.1964 (Rfree = 0.000) for 3048 atoms. Found 0 (13 requested) and removed 0 (13 requested) atoms. Cycle 48: After refmac, R = 0.1952 (Rfree = 0.000) for 3048 atoms. Found 0 (13 requested) and removed 1 (13 requested) atoms. Cycle 49: After refmac, R = 0.1949 (Rfree = 0.000) for 3046 atoms. Found 0 (13 requested) and removed 0 (13 requested) atoms. Writing output files ... Normal termination of warpNtrace Sun 23 Dec 23:18:15 GMT 2018 Job finished. TimeTaking 55.54 Used memory is bytes: 9942528