Sun 23 Dec 22:22:46 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 1vqs-1.8-parrot-hancs X-ray data file /users/emra500/scratch/Dataset/hancsChltofom/1vqs-1.8-parrot-hancs.mtz Sequence file /users/emra500/scratch/Dataset/hancsChltofom/1vqs-1.8-parrot-hancs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/1vqs-1.8-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/1vqs-1.8-parrot-hancs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/1vqs-1.8-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 22:22:54 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/1vqs-1.8-parrot-hancs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/hancs/ArpWArp/wArpResults/WorkingDir/1vqs-1.8-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 723 and 0 Target number of residues in the AU: 723 Target solvent content: 0.4250 Checking the provided sequence file Detected sequence length: 116 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 5 Adjusted target number of residues: 580 Adjusted target solvent content: 0.54 Input MTZ file: 1vqs-1.8-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: 97 Cell parameters: 94.778 94.778 303.043 90.000 90.000 90.000 Input sequence file: 1vqs-1.8-parrot-hancs.fasta_lf Building free atoms model in initial map for 4640 target number of atoms Had to go as low as 0.45 sigma, to complete atoms search. ARP/wARP will be iterated with REFMAC5 50 refinement / model update cycles will be run in total. Atoms will be removed below 1.0 sigma in 2mFoDFc map and added above 3.2 sigma in mFoDFc map. Refmac Refinement Parameters 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: 29.971 1.800 Wilson plot Bfac: 11.04 64374 reflections ( 99.94 % complete ) and 0 restraints for refining 5104 atoms. Observations/parameters ratio is 3.15 ------------------------------------------------------ Starting model: R = 0.3248 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2726 (Rfree = 0.000) for 5104 atoms. Found 235 (235 requested) and removed 57 (117 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.57 1.49 NCS extension: 0 residues added, 5282 seeds are put forward Round 1: 478 peptides, 27 chains. Longest chain 44 peptides. Score 0.845 Round 2: 511 peptides, 17 chains. Longest chain 81 peptides. Score 0.901 Round 3: 518 peptides, 9 chains. Longest chain 102 peptides. Score 0.928 Round 4: 516 peptides, 9 chains. Longest chain 104 peptides. Score 0.927 Round 5: 510 peptides, 12 chains. Longest chain 101 peptides. Score 0.916 Taking the results from Round 3 Chains 11, Residues 509, Estimated correctness of the model 99.6 % 8 chains (495 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 46 A and 49 A Built loop between residues 56 E and 59 E Built loop between residues 86 D and 90 D 7 chains (515 residues) following loop building 5 chains (502 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5390 restraints for refining 5256 atoms. 1095 conditional restraints added. Observations/parameters ratio is 3.06 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2680 (Rfree = 0.000) for 5256 atoms. Found 243 (243 requested) and removed 66 (121 requested) atoms. Cycle 2: After refmac, R = 0.2205 (Rfree = 0.000) for 5427 atoms. Found 216 (250 requested) and removed 50 (125 requested) atoms. Cycle 3: After refmac, R = 0.2031 (Rfree = 0.000) for 5571 atoms. Found 196 (258 requested) and removed 51 (129 requested) atoms. Cycle 4: After refmac, R = 0.2031 (Rfree = 0.000) for 5701 atoms. Found 147 (263 requested) and removed 73 (131 requested) atoms. Cycle 5: After refmac, R = 0.1923 (Rfree = 0.000) for 5764 atoms. Found 157 (266 requested) and removed 56 (133 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.59 1.51 NCS extension: 0 residues added (10 deleted due to clashes), 5867 seeds are put forward Round 1: 516 peptides, 13 chains. Longest chain 69 peptides. Score 0.916 Round 2: 522 peptides, 6 chains. Longest chain 104 peptides. Score 0.937 Round 3: 516 peptides, 11 chains. Longest chain 68 peptides. Score 0.922 Round 4: 521 peptides, 9 chains. Longest chain 104 peptides. Score 0.929 Round 5: 520 peptides, 9 chains. Longest chain 104 peptides. Score 0.929 Taking the results from Round 2 Chains 6, Residues 516, Estimated correctness of the model 99.7 % 6 chains (516 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 54 A and 57 A 5 chains (518 residues) following loop building 5 chains (518 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5390 restraints for refining 5490 atoms. 993 conditional restraints added. Observations/parameters ratio is 2.93 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2188 (Rfree = 0.000) for 5490 atoms. Found 212 (253 requested) and removed 33 (126 requested) atoms. Cycle 7: After refmac, R = 0.1957 (Rfree = 0.000) for 5667 atoms. Found 140 (261 requested) and removed 53 (130 requested) atoms. Cycle 8: After refmac, R = 0.1854 (Rfree = 0.000) for 5731 atoms. Found 178 (265 requested) and removed 59 (132 requested) atoms. Cycle 9: After refmac, R = 0.1831 (Rfree = 0.000) for 5840 atoms. Found 142 (269 requested) and removed 84 (134 requested) atoms. Cycle 10: After refmac, R = 0.1809 (Rfree = 0.000) for 5881 atoms. Found 165 (267 requested) and removed 89 (136 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.59 1.51 NCS extension: 0 residues added, 5957 seeds are put forward Round 1: 515 peptides, 13 chains. Longest chain 68 peptides. Score 0.915 Round 2: 522 peptides, 6 chains. Longest chain 109 peptides. Score 0.937 Round 3: 521 peptides, 8 chains. Longest chain 104 peptides. Score 0.932 Round 4: 514 peptides, 12 chains. Longest chain 109 peptides. Score 0.918 Round 5: 517 peptides, 11 chains. Longest chain 104 peptides. Score 0.922 Taking the results from Round 2 Chains 6, Residues 516, Estimated correctness of the model 99.7 % 6 chains (516 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 E and 39 E 5 chains (518 residues) following loop building 5 chains (518 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5450 restraints for refining 5569 atoms. 1047 conditional restraints added. Observations/parameters ratio is 2.89 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2120 (Rfree = 0.000) for 5569 atoms. Found 240 (247 requested) and removed 44 (128 requested) atoms. Cycle 12: After refmac, R = 0.1944 (Rfree = 0.000) for 5754 atoms. Found 132 (255 requested) and removed 85 (133 requested) atoms. Cycle 13: After refmac, R = 0.1844 (Rfree = 0.000) for 5777 atoms. Found 187 (251 requested) and removed 55 (133 requested) atoms. Cycle 14: After refmac, R = 0.1821 (Rfree = 0.000) for 5899 atoms. Found 139 (256 requested) and removed 84 (136 requested) atoms. Cycle 15: After refmac, R = 0.1838 (Rfree = 0.000) for 5933 atoms. Found 153 (252 requested) and removed 93 (137 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.59 1.51 NCS extension: 0 residues added, 5993 seeds are put forward Round 1: 516 peptides, 11 chains. Longest chain 103 peptides. Score 0.922 Round 2: 520 peptides, 7 chains. Longest chain 109 peptides. Score 0.934 Round 3: 519 peptides, 9 chains. Longest chain 104 peptides. Score 0.928 Round 4: 518 peptides, 9 chains. Longest chain 104 peptides. Score 0.928 Round 5: 520 peptides, 9 chains. Longest chain 104 peptides. Score 0.929 Taking the results from Round 2 Chains 7, Residues 513, Estimated correctness of the model 99.7 % 7 chains (513 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 54 A and 57 A Built loop between residues 54 E and 57 E 5 chains (517 residues) following loop building 5 chains (517 residues) in sequence following loop building ------------------------------------------------------ Failed to save intermediate PDB 64374 reflections ( 99.94 % complete ) and 5481 restraints for refining 5586 atoms. 1089 conditional restraints added. Observations/parameters ratio is 2.88 ------------------------------------------------------ Cycle 16: After refmac, R = 0.1872 (Rfree = 0.000) for 5586 atoms. Found 232 (232 requested) and removed 39 (129 requested) atoms. Cycle 17: After refmac, R = 0.1852 (Rfree = 0.000) for 5759 atoms. Found 167 (239 requested) and removed 61 (133 requested) atoms. Cycle 18: After refmac, R = 0.1891 (Rfree = 0.000) for 5856 atoms. Found 133 (243 requested) and removed 68 (135 requested) atoms. Cycle 19: After refmac, R = 0.1815 (Rfree = 0.000) for 5913 atoms. Found 118 (240 requested) and removed 57 (136 requested) atoms. Cycle 20: After refmac, R = 0.1835 (Rfree = 0.000) for 5957 atoms. Found 143 (242 requested) and removed 80 (137 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.59 1.51 NCS extension: 1 residues added (4 deleted due to clashes), 6021 seeds are put forward Round 1: 515 peptides, 14 chains. Longest chain 60 peptides. Score 0.912 Round 2: 521 peptides, 8 chains. Longest chain 106 peptides. Score 0.932 Round 3: 517 peptides, 9 chains. Longest chain 103 peptides. Score 0.928 Round 4: 517 peptides, 10 chains. Longest chain 103 peptides. Score 0.925 Round 5: 519 peptides, 11 chains. Longest chain 104 peptides. Score 0.923 Taking the results from Round 2 Chains 9, Residues 513, Estimated correctness of the model 99.6 % 8 chains (512 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 45 A and 48 A Built loop between residues 45 C and 48 C Built loop between residues 35 E and 38 E 6 chains (519 residues) following loop building 5 chains (518 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5480 restraints for refining 5606 atoms. 1077 conditional restraints added. Observations/parameters ratio is 2.87 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2115 (Rfree = 0.000) for 5606 atoms. Found 223 (223 requested) and removed 29 (129 requested) atoms. Cycle 22: After refmac, R = 0.1921 (Rfree = 0.000) for 5787 atoms. Found 144 (230 requested) and removed 64 (133 requested) atoms. Cycle 23: After refmac, R = 0.1919 (Rfree = 0.000) for 5856 atoms. Found 135 (232 requested) and removed 56 (135 requested) atoms. Failed to save intermediate PDB Cycle 24: After refmac, R = 0.1833 (Rfree = 0.000) for 5932 atoms. Found 133 (235 requested) and removed 58 (136 requested) atoms. Cycle 25: After refmac, R = 0.1789 (Rfree = 0.000) for 5988 atoms. Found 149 (238 requested) and removed 74 (138 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.60 1.52 NCS extension: 4 residues added (1 deleted due to clashes), 6068 seeds are put forward Round 1: 513 peptides, 15 chains. Longest chain 62 peptides. Score 0.908 Round 2: 520 peptides, 6 chains. Longest chain 104 peptides. Score 0.937 Round 3: 519 peptides, 9 chains. Longest chain 103 peptides. Score 0.928 Round 4: 518 peptides, 9 chains. Longest chain 109 peptides. Score 0.928 Round 5: 516 peptides, 12 chains. Longest chain 103 peptides. Score 0.919 Taking the results from Round 2 Chains 6, Residues 514, Estimated correctness of the model 99.7 % 6 chains (514 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 39 A 5 chains (516 residues) following loop building 5 chains (516 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5616 restraints for refining 5661 atoms. 1236 conditional restraints added. Observations/parameters ratio is 2.84 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2130 (Rfree = 0.000) for 5661 atoms. Found 215 (224 requested) and removed 39 (130 requested) atoms. Cycle 27: After refmac, R = 0.1919 (Rfree = 0.000) for 5828 atoms. Found 170 (231 requested) and removed 52 (134 requested) atoms. Cycle 28: After refmac, R = 0.1844 (Rfree = 0.000) for 5925 atoms. Found 125 (236 requested) and removed 62 (137 requested) atoms. Cycle 29: After refmac, R = 0.1784 (Rfree = 0.000) for 5975 atoms. Found 128 (237 requested) and removed 55 (138 requested) atoms. Cycle 30: After refmac, R = 0.1813 (Rfree = 0.000) for 6038 atoms. Found 123 (239 requested) and removed 75 (139 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.60 1.52 NCS extension: 3 residues added (2 deleted due to clashes), 6089 seeds are put forward Round 1: 516 peptides, 14 chains. Longest chain 60 peptides. Score 0.913 Round 2: 520 peptides, 9 chains. Longest chain 104 peptides. Score 0.929 Round 3: 514 peptides, 13 chains. Longest chain 78 peptides. Score 0.915 Round 4: 520 peptides, 8 chains. Longest chain 104 peptides. Score 0.931 Round 5: 516 peptides, 12 chains. Longest chain 104 peptides. Score 0.919 Taking the results from Round 4 Chains 8, Residues 512, Estimated correctness of the model 99.6 % 7 chains (504 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 54 A and 57 A 7 chains (514 residues) following loop building 6 chains (506 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5760 restraints for refining 5664 atoms. 1423 conditional restraints added. Observations/parameters ratio is 2.84 ------------------------------------------------------ Cycle 31: After refmac, R = 0.1880 (Rfree = 0.000) for 5664 atoms. Found 219 (219 requested) and removed 29 (130 requested) atoms. Cycle 32: After refmac, R = 0.1842 (Rfree = 0.000) for 5835 atoms. Found 162 (227 requested) and removed 68 (135 requested) atoms. Cycle 33: After refmac, R = 0.1792 (Rfree = 0.000) for 5918 atoms. Found 147 (229 requested) and removed 56 (136 requested) atoms. Cycle 34: After refmac, R = 0.1788 (Rfree = 0.000) for 6003 atoms. Found 136 (233 requested) and removed 104 (138 requested) atoms. Failed to save intermediate PDB Cycle 35: After refmac, R = 0.1814 (Rfree = 0.000) for 6012 atoms. Found 176 (228 requested) and removed 89 (139 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.58 1.50 NCS extension: 2 residues added (50 deleted due to clashes), 6101 seeds are put forward Round 1: 516 peptides, 11 chains. Longest chain 103 peptides. Score 0.922 Round 2: 518 peptides, 9 chains. Longest chain 104 peptides. Score 0.928 Round 3: 519 peptides, 9 chains. Longest chain 104 peptides. Score 0.928 Round 4: 521 peptides, 8 chains. Longest chain 110 peptides. Score 0.932 Round 5: 517 peptides, 9 chains. Longest chain 109 peptides. Score 0.928 Taking the results from Round 4 Chains 8, Residues 513, Estimated correctness of the model 99.6 % 8 chains (513 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 35 A and 38 A Built loop between residues 91 C and 94 C Built loop between residues 56 E and 59 E 5 chains (519 residues) following loop building 5 chains (519 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5611 restraints for refining 5674 atoms. 1203 conditional restraints added. Observations/parameters ratio is 2.84 ------------------------------------------------------ Cycle 36: After refmac, R = 0.1856 (Rfree = 0.000) for 5674 atoms. Found 210 (210 requested) and removed 42 (131 requested) atoms. Cycle 37: After refmac, R = 0.1820 (Rfree = 0.000) for 5815 atoms. Found 168 (215 requested) and removed 62 (134 requested) atoms. Cycle 38: After refmac, R = 0.1860 (Rfree = 0.000) for 5904 atoms. Found 138 (218 requested) and removed 80 (136 requested) atoms. Cycle 39: After refmac, R = 0.1797 (Rfree = 0.000) for 5955 atoms. Found 152 (214 requested) and removed 78 (137 requested) atoms. Cycle 40: After refmac, R = 0.1832 (Rfree = 0.000) for 6021 atoms. Found 159 (211 requested) and removed 97 (139 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.59 1.51 NCS extension: 1 residues added (4 deleted due to clashes), 6084 seeds are put forward Round 1: 515 peptides, 14 chains. Longest chain 60 peptides. Score 0.912 Round 2: 521 peptides, 8 chains. Longest chain 104 peptides. Score 0.932 Round 3: 521 peptides, 7 chains. Longest chain 109 peptides. Score 0.934 Round 4: 516 peptides, 13 chains. Longest chain 103 peptides. Score 0.916 Round 5: 519 peptides, 9 chains. Longest chain 105 peptides. Score 0.928 Taking the results from Round 3 Chains 7, Residues 514, Estimated correctness of the model 99.7 % 7 chains (514 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 36 A and 39 A Built loop between residues 54 C and 57 C 5 chains (518 residues) following loop building 5 chains (518 residues) in sequence following loop building ------------------------------------------------------ 64374 reflections ( 99.94 % complete ) and 5584 restraints for refining 5649 atoms. 1184 conditional restraints added. Observations/parameters ratio is 2.85 ------------------------------------------------------ Cycle 41: After refmac, R = 0.1860 (Rfree = 0.000) for 5649 atoms. Found 193 (193 requested) and removed 44 (130 requested) atoms. Cycle 42: After refmac, R = 0.1839 (Rfree = 0.000) for 5777 atoms. Found 191 (198 requested) and removed 63 (133 requested) atoms. Cycle 43: After refmac, R = 0.1786 (Rfree = 0.000) for 5891 atoms. Found 169 (201 requested) and removed 81 (136 requested) atoms. Cycle 44: After refmac, R = 0.1775 (Rfree = 0.000) for 5965 atoms. Found 148 (204 requested) and removed 101 (138 requested) atoms. Cycle 45: After refmac, R = 0.1813 (Rfree = 0.000) for 5984 atoms. Found 177 (199 requested) and removed 81 (138 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.59 1.51 NCS extension: 1 residues added (4 deleted due to clashes), 6081 seeds are put forward Round 1: 515 peptides, 13 chains. Longest chain 78 peptides. Score 0.915 Round 2: 520 peptides, 7 chains. Longest chain 104 peptides. Score 0.934 Round 3: 519 peptides, 10 chains. Longest chain 78 peptides. Score 0.925 Round 4: 516 peptides, 13 chains. Longest chain 103 peptides. Score 0.916 Round 5: 515 peptides, 12 chains. Longest chain 109 peptides. Score 0.918 Taking the results from Round 2 Last building cycle: Chain fragments will be rearranged Chains 7, Residues 513, Estimated correctness of the model 99.7 % 7 chains (513 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 45 A and 48 A Built loop between residues 56 E and 59 E 5 chains (517 residues) following loop building 5 chains (517 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 64374 reflections ( 99.94 % complete ) and 4389 restraints for refining 4278 atoms. Observations/parameters ratio is 3.76 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2770 (Rfree = 0.000) for 4278 atoms. Found 142 (142 requested) and removed 0 (142 requested) atoms. Cycle 47: After refmac, R = 0.2453 (Rfree = 0.000) for 4278 atoms. Found 147 (147 requested) and removed 0 (102 requested) atoms. Cycle 48: After refmac, R = 0.2294 (Rfree = 0.000) for 4278 atoms. Found 149 (152 requested) and removed 0 (105 requested) atoms. Cycle 49: After refmac, R = 0.2164 (Rfree = 0.000) for 4278 atoms. TimeTaking 116.3