Mon 24 Dec 07:46:39 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2nuj-2.0-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/2nuj-2.0-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/2nuj-2.0-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2nuj-2.0-parrot-noncs 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/noncs/ArpWArp/wArpResults/WorkingDir/2nuj-2.0-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2nuj-2.0-parrot-noncs ############### 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 ============================================================ Mon 24 Dec 07:46:43 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/noncs/ArpWArp/wArpResults/WorkingDir/2nuj-2.0-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/2nuj-2.0-parrot-noncs/arp_warp_classic.par ARP/wARP will run in subdirectory: temp_tracing Checking the estimated solvent content Computed solvent content is outside allowed range. Target number of residues/nucleotides is changed to 429 and 0 Target number of residues in the AU: 429 Target solvent content: 0.5011 Checking the provided sequence file Detected sequence length: 163 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 326 Adjusted target solvent content: 0.62 Input MTZ file: 2nuj-2.0-parrot-noncs.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: 91 Cell parameters: 78.401 78.401 151.418 90.000 90.000 90.000 Input sequence file: 2nuj-2.0-parrot-noncs.fasta_lf Building free atoms model in initial map for 2608 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 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: 78.401 2.000 Wilson plot Bfac: 23.60 32500 reflections ( 99.29 % complete ) and 0 restraints for refining 2882 atoms. Observations/parameters ratio is 2.82 ------------------------------------------------------ Starting model: R = 0.3586 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.3146 (Rfree = 0.000) for 2882 atoms. Found 98 (98 requested) and removed 50 (49 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.12 1.80 NCS extension: 0 residues added, 2930 seeds are put forward Round 1: 248 peptides, 27 chains. Longest chain 37 peptides. Score 0.640 Round 2: 271 peptides, 18 chains. Longest chain 38 peptides. Score 0.773 Round 3: 278 peptides, 16 chains. Longest chain 55 peptides. Score 0.799 Round 4: 290 peptides, 11 chains. Longest chain 75 peptides. Score 0.850 Round 5: 291 peptides, 10 chains. Longest chain 76 peptides. Score 0.858 Taking the results from Round 5 Chains 10, Residues 281, Estimated correctness of the model 98.0 % 8 chains (267 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 21 A and 30 A Built loop between residues 68 A and 74 A Built loop between residues 118 A and 121 A Built loop between residues 21 B and 24 B 6 chains (298 residues) following loop building 4 chains (284 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 3074 restraints for refining 2953 atoms. 711 conditional restraints added. Observations/parameters ratio is 2.75 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2980 (Rfree = 0.000) for 2953 atoms. Found 101 (101 requested) and removed 61 (50 requested) atoms. Cycle 2: After refmac, R = 0.2666 (Rfree = 0.000) for 2963 atoms. Found 95 (100 requested) and removed 51 (51 requested) atoms. Cycle 3: After refmac, R = 0.2464 (Rfree = 0.000) for 2990 atoms. Found 82 (99 requested) and removed 47 (51 requested) atoms. Cycle 4: After refmac, R = 0.2333 (Rfree = 0.000) for 3009 atoms. Found 70 (97 requested) and removed 26 (51 requested) atoms. Cycle 5: After refmac, R = 0.2235 (Rfree = 0.000) for 3033 atoms. Found 57 (98 requested) and removed 28 (52 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.04 1.73 NCS extension: 49 residues added (123 deleted due to clashes), 3116 seeds are put forward Round 1: 296 peptides, 9 chains. Longest chain 96 peptides. Score 0.869 Round 2: 308 peptides, 5 chains. Longest chain 136 peptides. Score 0.902 Round 3: 303 peptides, 7 chains. Longest chain 115 peptides. Score 0.887 Round 4: 306 peptides, 7 chains. Longest chain 75 peptides. Score 0.890 Round 5: 301 peptides, 10 chains. Longest chain 62 peptides. Score 0.868 Taking the results from Round 2 Chains 5, Residues 303, Estimated correctness of the model 99.0 % 5 chains (303 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 137 B and 142 B 3 chains (309 residues) following loop building 3 chains (309 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2914 restraints for refining 2897 atoms. 412 conditional restraints added. Observations/parameters ratio is 2.80 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2235 (Rfree = 0.000) for 2897 atoms. Found 89 (93 requested) and removed 52 (49 requested) atoms. Cycle 7: After refmac, R = 0.2112 (Rfree = 0.000) for 2925 atoms. Found 76 (92 requested) and removed 23 (50 requested) atoms. Cycle 8: After refmac, R = 0.2006 (Rfree = 0.000) for 2971 atoms. Found 84 (93 requested) and removed 30 (50 requested) atoms. Cycle 9: After refmac, R = 0.1968 (Rfree = 0.000) for 3020 atoms. Found 70 (95 requested) and removed 40 (51 requested) atoms. Cycle 10: After refmac, R = 0.1931 (Rfree = 0.000) for 3042 atoms. Found 72 (94 requested) and removed 38 (52 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.05 1.74 NCS extension: 71 residues added (87 deleted due to clashes), 3149 seeds are put forward Round 1: 309 peptides, 8 chains. Longest chain 64 peptides. Score 0.887 Round 2: 314 peptides, 5 chains. Longest chain 117 peptides. Score 0.907 Round 3: 313 peptides, 7 chains. Longest chain 111 peptides. Score 0.896 Round 4: 312 peptides, 7 chains. Longest chain 118 peptides. Score 0.895 Round 5: 312 peptides, 6 chains. Longest chain 138 peptides. Score 0.900 Taking the results from Round 2 Chains 5, Residues 309, Estimated correctness of the model 99.1 % 5 chains (309 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 86 A and 90 A Built loop between residues 22 B and 25 B Built loop between residues 140 B and 143 B 2 chains (316 residues) following loop building 2 chains (316 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2798 restraints for refining 2893 atoms. 244 conditional restraints added. Observations/parameters ratio is 2.81 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2045 (Rfree = 0.000) for 2893 atoms. Found 87 (87 requested) and removed 33 (49 requested) atoms. Cycle 12: After refmac, R = 0.1945 (Rfree = 0.000) for 2945 atoms. Found 77 (88 requested) and removed 29 (50 requested) atoms. Cycle 13: After refmac, R = 0.1898 (Rfree = 0.000) for 2990 atoms. Found 70 (90 requested) and removed 27 (51 requested) atoms. Cycle 14: After refmac, R = 0.1847 (Rfree = 0.000) for 3030 atoms. Found 55 (91 requested) and removed 48 (51 requested) atoms. Cycle 15: After refmac, R = 0.1838 (Rfree = 0.000) for 3031 atoms. Found 71 (89 requested) and removed 44 (52 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.04 1.73 NCS extension: 0 residues added, 3059 seeds are put forward Round 1: 313 peptides, 5 chains. Longest chain 137 peptides. Score 0.906 Round 2: 315 peptides, 5 chains. Longest chain 138 peptides. Score 0.907 Round 3: 314 peptides, 6 chains. Longest chain 139 peptides. Score 0.902 Round 4: 316 peptides, 6 chains. Longest chain 139 peptides. Score 0.903 Round 5: 316 peptides, 6 chains. Longest chain 112 peptides. Score 0.903 Taking the results from Round 2 Chains 5, Residues 310, Estimated correctness of the model 99.1 % 5 chains (310 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 21 B and 24 B Built loop between residues 68 B and 71 B 2 chains (316 residues) following loop building 2 chains (316 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2826 restraints for refining 2923 atoms. 272 conditional restraints added. Observations/parameters ratio is 2.78 ------------------------------------------------------ Cycle 16: After refmac, R = 0.1974 (Rfree = 0.000) for 2923 atoms. Found 84 (84 requested) and removed 28 (50 requested) atoms. Cycle 17: After refmac, R = 0.1894 (Rfree = 0.000) for 2973 atoms. Found 77 (86 requested) and removed 40 (51 requested) atoms. Cycle 18: After refmac, R = 0.1824 (Rfree = 0.000) for 3009 atoms. Found 75 (84 requested) and removed 34 (51 requested) atoms. Cycle 19: After refmac, R = 0.1810 (Rfree = 0.000) for 3046 atoms. Found 53 (85 requested) and removed 56 (52 requested) atoms. Cycle 20: After refmac, R = 0.1792 (Rfree = 0.000) for 3037 atoms. Found 80 (83 requested) and removed 36 (52 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.04 1.73 NCS extension: 0 residues added, 3083 seeds are put forward Round 1: 315 peptides, 4 chains. Longest chain 138 peptides. Score 0.912 Round 2: 313 peptides, 7 chains. Longest chain 111 peptides. Score 0.896 Round 3: 312 peptides, 7 chains. Longest chain 137 peptides. Score 0.895 Round 4: 313 peptides, 5 chains. Longest chain 138 peptides. Score 0.906 Round 5: 310 peptides, 8 chains. Longest chain 106 peptides. Score 0.888 Taking the results from Round 1 Chains 4, Residues 311, Estimated correctness of the model 99.2 % 4 chains (311 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 22 B and 25 B 2 chains (315 residues) following loop building 2 chains (315 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2838 restraints for refining 2914 atoms. 289 conditional restraints added. Observations/parameters ratio is 2.79 ------------------------------------------------------ Cycle 21: After refmac, R = 0.1922 (Rfree = 0.000) for 2914 atoms. Found 79 (79 requested) and removed 19 (49 requested) atoms. Cycle 22: After refmac, R = 0.1854 (Rfree = 0.000) for 2969 atoms. Found 75 (81 requested) and removed 27 (50 requested) atoms. Cycle 23: After refmac, R = 0.1818 (Rfree = 0.000) for 3016 atoms. Found 72 (82 requested) and removed 45 (51 requested) atoms. Failed to save intermediate PDB Cycle 24: After refmac, R = 0.1773 (Rfree = 0.000) for 3037 atoms. Found 81 (81 requested) and removed 39 (52 requested) atoms. Cycle 25: After refmac, R = 0.1770 (Rfree = 0.000) for 3077 atoms. Found 63 (82 requested) and removed 53 (52 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 2.03 1.72 NCS extension: 0 residues added, 3089 seeds are put forward Round 1: 314 peptides, 6 chains. Longest chain 138 peptides. Score 0.902 Round 2: 315 peptides, 5 chains. Longest chain 138 peptides. Score 0.907 Round 3: 315 peptides, 6 chains. Longest chain 112 peptides. Score 0.902 Round 4: 314 peptides, 7 chains. Longest chain 140 peptides. Score 0.896 Round 5: 315 peptides, 5 chains. Longest chain 137 peptides. Score 0.907 Taking the results from Round 5 Chains 5, Residues 310, Estimated correctness of the model 99.1 % 5 chains (310 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 21 A and 24 A Built loop between residues 53 A and 56 A Built loop between residues 22 B and 25 B 2 chains (316 residues) following loop building 2 chains (316 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2826 restraints for refining 2919 atoms. 272 conditional restraints added. Observations/parameters ratio is 2.78 ------------------------------------------------------ Cycle 26: After refmac, R = 0.1923 (Rfree = 0.000) for 2919 atoms. Found 75 (75 requested) and removed 24 (49 requested) atoms. Cycle 27: After refmac, R = 0.1852 (Rfree = 0.000) for 2966 atoms. Found 77 (77 requested) and removed 29 (50 requested) atoms. Cycle 28: After refmac, R = 0.1799 (Rfree = 0.000) for 3013 atoms. Found 73 (78 requested) and removed 27 (51 requested) atoms. Cycle 29: After refmac, R = 0.1771 (Rfree = 0.000) for 3052 atoms. Found 67 (79 requested) and removed 48 (52 requested) atoms. Cycle 30: After refmac, R = 0.1773 (Rfree = 0.000) for 3068 atoms. Found 74 (78 requested) and removed 43 (52 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 2.04 1.73 NCS extension: 81 residues added (79 deleted due to clashes), 3184 seeds are put forward Round 1: 315 peptides, 5 chains. Longest chain 138 peptides. Score 0.907 Round 2: 317 peptides, 4 chains. Longest chain 139 peptides. Score 0.914 Round 3: 316 peptides, 5 chains. Longest chain 139 peptides. Score 0.908 Round 4: 316 peptides, 5 chains. Longest chain 138 peptides. Score 0.908 Round 5: 316 peptides, 5 chains. Longest chain 139 peptides. Score 0.908 Taking the results from Round 2 Chains 4, Residues 313, Estimated correctness of the model 99.2 % 4 chains (313 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 22 B and 25 B 2 chains (317 residues) following loop building 2 chains (317 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2827 restraints for refining 2915 atoms. 268 conditional restraints added. Observations/parameters ratio is 2.79 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1919 (Rfree = 0.000) for 2915 atoms. Found 71 (71 requested) and removed 17 (49 requested) atoms. Cycle 32: After refmac, R = 0.1839 (Rfree = 0.000) for 2963 atoms. Found 73 (73 requested) and removed 21 (50 requested) atoms. Failed to save intermediate PDB Cycle 33: After refmac, R = 0.1802 (Rfree = 0.000) for 3014 atoms. Found 72 (74 requested) and removed 35 (51 requested) atoms. Cycle 34: After refmac, R = 0.1778 (Rfree = 0.000) for 3047 atoms. Found 75 (75 requested) and removed 41 (52 requested) atoms. Cycle 35: After refmac, R = 0.1746 (Rfree = 0.000) for 3078 atoms. Found 67 (73 requested) and removed 42 (52 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.03 1.72 NCS extension: 0 residues added, 3105 seeds are put forward Round 1: 314 peptides, 5 chains. Longest chain 138 peptides. Score 0.907 Round 2: 315 peptides, 6 chains. Longest chain 139 peptides. Score 0.902 Round 3: 316 peptides, 4 chains. Longest chain 139 peptides. Score 0.913 Round 4: 316 peptides, 5 chains. Longest chain 139 peptides. Score 0.908 Round 5: 315 peptides, 6 chains. Longest chain 139 peptides. Score 0.902 Taking the results from Round 3 Chains 4, Residues 312, Estimated correctness of the model 99.2 % 4 chains (312 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 25 A 3 chains (314 residues) following loop building 3 chains (314 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2873 restraints for refining 2920 atoms. 333 conditional restraints added. Observations/parameters ratio is 2.78 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1915 (Rfree = 0.000) for 2920 atoms. Found 68 (68 requested) and removed 28 (50 requested) atoms. Cycle 37: After refmac, R = 0.1858 (Rfree = 0.000) for 2953 atoms. Found 69 (69 requested) and removed 27 (50 requested) atoms. Cycle 38: After refmac, R = 0.1804 (Rfree = 0.000) for 2992 atoms. Found 69 (69 requested) and removed 31 (51 requested) atoms. Cycle 39: After refmac, R = 0.1785 (Rfree = 0.000) for 3025 atoms. Found 70 (70 requested) and removed 38 (51 requested) atoms. Cycle 40: After refmac, R = 0.1772 (Rfree = 0.000) for 3055 atoms. Found 64 (69 requested) and removed 46 (52 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 2.04 1.73 NCS extension: 50 residues added (111 deleted due to clashes), 3125 seeds are put forward Round 1: 317 peptides, 4 chains. Longest chain 139 peptides. Score 0.914 Round 2: 316 peptides, 5 chains. Longest chain 139 peptides. Score 0.908 Round 3: 315 peptides, 6 chains. Longest chain 139 peptides. Score 0.902 Round 4: 315 peptides, 5 chains. Longest chain 139 peptides. Score 0.907 Round 5: 314 peptides, 7 chains. Longest chain 108 peptides. Score 0.896 Taking the results from Round 1 Chains 4, Residues 313, Estimated correctness of the model 99.2 % 4 chains (313 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 22 B and 25 B 2 chains (317 residues) following loop building 2 chains (317 residues) in sequence following loop building ------------------------------------------------------ 32500 reflections ( 99.29 % complete ) and 2836 restraints for refining 2919 atoms. 277 conditional restraints added. Observations/parameters ratio is 2.78 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1883 (Rfree = 0.000) for 2919 atoms. Found 63 (63 requested) and removed 20 (49 requested) atoms. Cycle 42: After refmac, R = 0.1828 (Rfree = 0.000) for 2958 atoms. Found 65 (65 requested) and removed 22 (50 requested) atoms. Cycle 43: After refmac, R = 0.1774 (Rfree = 0.000) for 2995 atoms. Found 65 (65 requested) and removed 29 (51 requested) atoms. Cycle 44: After refmac, R = 0.1759 (Rfree = 0.000) for 3031 atoms. Found 66 (66 requested) and removed 46 (51 requested) atoms. Cycle 45: After refmac, R = 0.1731 (Rfree = 0.000) for 3050 atoms. Found 64 (64 requested) and removed 46 (52 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.04 1.73 NCS extension: 0 residues added, 3070 seeds are put forward Round 1: 316 peptides, 4 chains. Longest chain 139 peptides. Score 0.913 Round 2: 313 peptides, 7 chains. Longest chain 139 peptides. Score 0.896 Round 3: 315 peptides, 5 chains. Longest chain 139 peptides. Score 0.907 Round 4: 316 peptides, 4 chains. Longest chain 139 peptides. Score 0.913 Round 5: 311 peptides, 9 chains. Longest chain 117 peptides. Score 0.883 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 4, Residues 312, Estimated correctness of the model 99.2 % 4 chains (312 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 22 A and 25 A Built loop between residues 21 B and 24 B 2 chains (316 residues) following loop building 2 chains (316 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 32500 reflections ( 99.29 % complete ) and 2554 restraints for refining 2482 atoms. Observations/parameters ratio is 3.27 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2429 (Rfree = 0.000) for 2482 atoms. Found 51 (51 requested) and removed 0 (51 requested) atoms. Cycle 47: After refmac, R = 0.2237 (Rfree = 0.000) for 2482 atoms. Found 52 (52 requested) and removed 0 (43 requested) atoms. Cycle 48: After refmac, R = 0.2095 (Rfree = 0.000) for 2482 atoms. Found 29 (53 requested) and removed 1 (44 requested) atoms. Cycle 49: After refmac, R = 0.2019 (Rfree = 0.000) for 2482 atoms. TimeTaking 44.38