Mon 24 Dec 00:30:25 GMT 2018 ############### You are running ARP/wARP 8.0 ############### Working directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir Job ID is set to 2hi0-1.5-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2hi0-1.5-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2hi0-1.5-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2hi0-1.5-parrot-mrncs 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/mrncs/ArpWArp/wArpResults/WorkingDir/2hi0-1.5-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2hi0-1.5-parrot-mrncs ############### 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 00:30:30 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/mrncs/ArpWArp/wArpResults/WorkingDir/2hi0-1.5-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2hi0-1.5-parrot-mrncs/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 497 and 0 Target number of residues in the AU: 497 Target solvent content: 0.4220 Checking the provided sequence file Detected sequence length: 240 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 480 Adjusted target solvent content: 0.44 Input MTZ file: 2hi0-1.5-parrot-mrncs.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: 4 Cell parameters: 58.636 38.695 103.583 90.000 98.094 90.000 Input sequence file: 2hi0-1.5-parrot-mrncs.fasta_lf Building free atoms model in initial map for 3840 target number of atoms Had to go as low as 0.35 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: 102.551 1.510 Wilson plot Bfac: 10.68 72257 reflections ( 99.17 % complete ) and 0 restraints for refining 4237 atoms. Observations/parameters ratio is 4.26 ------------------------------------------------------ Starting model: R = 0.3388 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2940 (Rfree = 0.000) for 4237 atoms. Found 323 (323 requested) and removed 164 (161 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.51 1.64 NCS extension: 0 residues added, 4396 seeds are put forward Round 1: 430 peptides, 23 chains. Longest chain 58 peptides. Score 0.908 Round 2: 460 peptides, 11 chains. Longest chain 105 peptides. Score 0.956 Round 3: 469 peptides, 6 chains. Longest chain 162 peptides. Score 0.970 Round 4: 469 peptides, 6 chains. Longest chain 162 peptides. Score 0.970 Round 5: 469 peptides, 6 chains. Longest chain 165 peptides. Score 0.970 Taking the results from Round 5 Chains 8, Residues 463, Estimated correctness of the model 100.0 % 6 chains (460 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 165 A and 168 A Built loop between residues 186 A and 190 A Built loop between residues 215 A and 218 A Built loop between residues 163 B and 168 B 2 chains (471 residues) following loop building 2 chains (471 residues) in sequence following loop building ------------------------------------------------------ 72257 reflections ( 99.17 % complete ) and 4131 restraints for refining 4281 atoms. 415 conditional restraints added. Observations/parameters ratio is 4.22 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2737 (Rfree = 0.000) for 4281 atoms. Found 202 (326 requested) and removed 86 (163 requested) atoms. Cycle 2: After refmac, R = 0.2500 (Rfree = 0.000) for 4392 atoms. Found 173 (335 requested) and removed 27 (167 requested) atoms. Cycle 3: After refmac, R = 0.2199 (Rfree = 0.000) for 4527 atoms. Found 156 (346 requested) and removed 32 (173 requested) atoms. Cycle 4: After refmac, R = 0.2059 (Rfree = 0.000) for 4642 atoms. Found 125 (354 requested) and removed 35 (177 requested) atoms. Cycle 5: After refmac, R = 0.1978 (Rfree = 0.000) for 4720 atoms. Found 139 (361 requested) and removed 46 (180 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.46 1.58 NCS extension: 2 residues added (1 deleted due to clashes), 4816 seeds are put forward Round 1: 468 peptides, 6 chains. Longest chain 117 peptides. Score 0.970 Round 2: 469 peptides, 5 chains. Longest chain 165 peptides. Score 0.972 Round 3: 467 peptides, 5 chains. Longest chain 162 peptides. Score 0.972 Round 4: 470 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Round 5: 469 peptides, 5 chains. Longest chain 165 peptides. Score 0.972 Taking the results from Round 4 Chains 4, Residues 466, Estimated correctness of the model 100.0 % 4 chains (466 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 165 A and 168 A Built loop between residues 165 B and 168 B 2 chains (470 residues) following loop building 2 chains (470 residues) in sequence following loop building ------------------------------------------------------ 72257 reflections ( 99.17 % complete ) and 4366 restraints for refining 4552 atoms. 658 conditional restraints added. Observations/parameters ratio is 3.97 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2279 (Rfree = 0.000) for 4552 atoms. Found 185 (347 requested) and removed 57 (173 requested) atoms. Cycle 7: After refmac, R = 0.2036 (Rfree = 0.000) for 4675 atoms. Found 162 (357 requested) and removed 33 (178 requested) atoms. Cycle 8: After refmac, R = 0.1962 (Rfree = 0.000) for 4794 atoms. Found 143 (366 requested) and removed 62 (183 requested) atoms. Cycle 9: After refmac, R = 0.1906 (Rfree = 0.000) for 4870 atoms. Found 138 (372 requested) and removed 47 (186 requested) atoms. Cycle 10: After refmac, R = 0.1881 (Rfree = 0.000) for 4950 atoms. Found 130 (378 requested) and removed 73 (189 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.47 1.59 NCS extension: 3 residues added (0 deleted due to clashes), 5011 seeds are put forward Round 1: 469 peptides, 5 chains. Longest chain 162 peptides. Score 0.972 Round 2: 469 peptides, 5 chains. Longest chain 165 peptides. Score 0.972 Round 3: 470 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Round 4: 465 peptides, 5 chains. Longest chain 165 peptides. Score 0.971 Round 5: 470 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Taking the results from Round 5 Chains 4, Residues 466, Estimated correctness of the model 100.0 % 4 chains (466 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 165 A and 168 A Built loop between residues 165 B and 168 B 2 chains (470 residues) following loop building 2 chains (470 residues) in sequence following loop building ------------------------------------------------------ 72257 reflections ( 99.17 % complete ) and 4552 restraints for refining 4670 atoms. 844 conditional restraints added. Observations/parameters ratio is 3.87 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2190 (Rfree = 0.000) for 4670 atoms. Found 203 (349 requested) and removed 56 (178 requested) atoms. Cycle 12: After refmac, R = 0.1964 (Rfree = 0.000) for 4813 atoms. Found 153 (360 requested) and removed 28 (183 requested) atoms. Cycle 13: After refmac, R = 0.1895 (Rfree = 0.000) for 4927 atoms. Found 131 (368 requested) and removed 53 (188 requested) atoms. Cycle 14: After refmac, R = 0.1853 (Rfree = 0.000) for 4993 atoms. Found 139 (373 requested) and removed 52 (190 requested) atoms. Cycle 15: After refmac, R = 0.1825 (Rfree = 0.000) for 5073 atoms. Found 140 (379 requested) and removed 61 (193 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.47 1.59 NCS extension: 3 residues added (0 deleted due to clashes), 5156 seeds are put forward Round 1: 470 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 2: 470 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 3: 470 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 4: 470 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 5: 469 peptides, 5 chains. Longest chain 164 peptides. Score 0.972 Taking the results from Round 4 Chains 4, Residues 466, Estimated correctness of the model 100.0 % 4 chains (466 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 164 A and 167 A Built loop between residues 165 B and 168 B 2 chains (470 residues) following loop building 2 chains (470 residues) in sequence following loop building ------------------------------------------------------ 72257 reflections ( 99.17 % complete ) and 4676 restraints for refining 4761 atoms. 968 conditional restraints added. Observations/parameters ratio is 3.79 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2181 (Rfree = 0.000) for 4761 atoms. Found 210 (356 requested) and removed 39 (181 requested) atoms. Cycle 17: After refmac, R = 0.1961 (Rfree = 0.000) for 4926 atoms. Found 148 (368 requested) and removed 31 (188 requested) atoms. Cycle 18: After refmac, R = 0.1889 (Rfree = 0.000) for 5026 atoms. Found 141 (376 requested) and removed 40 (192 requested) atoms. Cycle 19: After refmac, R = 0.1838 (Rfree = 0.000) for 5121 atoms. Found 120 (383 requested) and removed 58 (195 requested) atoms. Cycle 20: After refmac, R = 0.1806 (Rfree = 0.000) for 5173 atoms. Found 150 (387 requested) and removed 61 (197 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.46 1.58 NCS extension: 119 residues added (122 deleted due to clashes), 5383 seeds are put forward Round 1: 470 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 2: 470 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 3: 470 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Round 4: 470 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Round 5: 469 peptides, 5 chains. Longest chain 165 peptides. Score 0.972 Taking the results from Round 4 Chains 5, Residues 466, Estimated correctness of the model 100.0 % 4 chains (461 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 160 A and 168 A 4 chains (473 residues) following loop building 3 chains (468 residues) in sequence following loop building ------------------------------------------------------ 72257 reflections ( 99.17 % complete ) and 4928 restraints for refining 4852 atoms. 1215 conditional restraints added. Observations/parameters ratio is 3.72 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2193 (Rfree = 0.000) for 4852 atoms. Found 212 (363 requested) and removed 63 (185 requested) atoms. Cycle 22: After refmac, R = 0.1969 (Rfree = 0.000) for 4995 atoms. Found 136 (373 requested) and removed 24 (190 requested) atoms. Cycle 23: After refmac, R = 0.1882 (Rfree = 0.000) for 5094 atoms. Found 122 (381 requested) and removed 40 (194 requested) atoms. Cycle 24: After refmac, R = 0.1834 (Rfree = 0.000) for 5165 atoms. Found 128 (387 requested) and removed 47 (197 requested) atoms. Cycle 25: After refmac, R = 0.1802 (Rfree = 0.000) for 5234 atoms. Found 128 (392 requested) and removed 58 (200 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.47 1.59 NCS extension: 7 residues added (4 deleted due to clashes), 5315 seeds are put forward Round 1: 471 peptides, 5 chains. Longest chain 165 peptides. Score 0.973 Round 2: 471 peptides, 5 chains. Longest chain 165 peptides. Score 0.973 Round 3: 472 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Round 4: 472 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Round 5: 471 peptides, 5 chains. Longest chain 165 peptides. Score 0.973 Taking the results from Round 4 Chains 5, Residues 468, Estimated correctness of the model 100.0 % 4 chains (464 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 165 A and 168 A Built loop between residues 161 B and 168 B 2 chains (472 residues) following loop building 2 chains (472 residues) in sequence following loop building ------------------------------------------------------ 72257 reflections ( 99.17 % complete ) and 4835 restraints for refining 4891 atoms. 1105 conditional restraints added. Observations/parameters ratio is 3.69 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2197 (Rfree = 0.000) for 4891 atoms. Found 211 (366 requested) and removed 52 (186 requested) atoms. Cycle 27: After refmac, R = 0.1964 (Rfree = 0.000) for 5045 atoms. Found 158 (377 requested) and removed 19 (192 requested) atoms. Cycle 28: After refmac, R = 0.1887 (Rfree = 0.000) for 5165 atoms. Found 122 (387 requested) and removed 45 (197 requested) atoms. Cycle 29: After refmac, R = 0.1836 (Rfree = 0.000) for 5231 atoms. Found 132 (392 requested) and removed 39 (200 requested) atoms. Cycle 30: After refmac, R = 0.1806 (Rfree = 0.000) for 5305 atoms. Found 135 (398 requested) and removed 58 (203 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.47 1.59 NCS extension: 0 residues added, 5382 seeds are put forward Round 1: 471 peptides, 5 chains. Longest chain 165 peptides. Score 0.973 Round 2: 471 peptides, 5 chains. Longest chain 165 peptides. Score 0.973 Round 3: 472 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Round 4: 472 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Round 5: 472 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Taking the results from Round 5 Chains 5, Residues 468, Estimated correctness of the model 100.0 % 4 chains (464 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 165 A and 168 A Built loop between residues 161 B and 168 B 2 chains (472 residues) following loop building 2 chains (472 residues) in sequence following loop building ------------------------------------------------------ 72257 reflections ( 99.17 % complete ) and 4867 restraints for refining 4918 atoms. 1137 conditional restraints added. Observations/parameters ratio is 3.67 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2192 (Rfree = 0.000) for 4918 atoms. Found 239 (367 requested) and removed 51 (187 requested) atoms. Cycle 32: After refmac, R = 0.1965 (Rfree = 0.000) for 5101 atoms. Found 150 (381 requested) and removed 38 (194 requested) atoms. Cycle 33: After refmac, R = 0.1872 (Rfree = 0.000) for 5195 atoms. Found 143 (389 requested) and removed 26 (198 requested) atoms. Cycle 34: After refmac, R = 0.1833 (Rfree = 0.000) for 5301 atoms. Found 133 (397 requested) and removed 52 (202 requested) atoms. Cycle 35: After refmac, R = 0.1804 (Rfree = 0.000) for 5361 atoms. Found 151 (402 requested) and removed 56 (205 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.47 1.59 NCS extension: 0 residues added, 5456 seeds are put forward Round 1: 471 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 2: 470 peptides, 5 chains. Longest chain 163 peptides. Score 0.972 Round 3: 472 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Round 4: 472 peptides, 4 chains. Longest chain 165 peptides. Score 0.975 Round 5: 469 peptides, 6 chains. Longest chain 147 peptides. Score 0.970 Taking the results from Round 4 Chains 4, Residues 468, Estimated correctness of the model 100.0 % 4 chains (468 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 164 B and 167 B 3 chains (470 residues) following loop building 3 chains (470 residues) in sequence following loop building ------------------------------------------------------ 72257 reflections ( 99.17 % complete ) and 4954 restraints for refining 4974 atoms. 1238 conditional restraints added. Observations/parameters ratio is 3.63 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2167 (Rfree = 0.000) for 4974 atoms. Found 226 (371 requested) and removed 45 (189 requested) atoms. Cycle 37: After refmac, R = 0.1937 (Rfree = 0.000) for 5146 atoms. Found 136 (385 requested) and removed 26 (196 requested) atoms. Cycle 38: After refmac, R = 0.1866 (Rfree = 0.000) for 5234 atoms. Found 126 (393 requested) and removed 33 (200 requested) atoms. Cycle 39: After refmac, R = 0.1817 (Rfree = 0.000) for 5315 atoms. Found 125 (398 requested) and removed 37 (203 requested) atoms. Cycle 40: After refmac, R = 0.1784 (Rfree = 0.000) for 5392 atoms. Found 106 (404 requested) and removed 51 (206 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.47 1.59 NCS extension: 108 residues added (129 deleted due to clashes), 5555 seeds are put forward Round 1: 472 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 2: 472 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 3: 471 peptides, 5 chains. Longest chain 164 peptides. Score 0.973 Round 4: 469 peptides, 5 chains. Longest chain 162 peptides. Score 0.972 Round 5: 471 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Taking the results from Round 5 Chains 5, Residues 467, Estimated correctness of the model 100.0 % 4 chains (463 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 164 A and 168 A Built loop between residues 161 B and 168 B 2 chains (472 residues) following loop building 2 chains (472 residues) in sequence following loop building ------------------------------------------------------ 72257 reflections ( 99.17 % complete ) and 5003 restraints for refining 5003 atoms. 1273 conditional restraints added. Observations/parameters ratio is 3.61 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2180 (Rfree = 0.000) for 5003 atoms. Found 215 (373 requested) and removed 39 (190 requested) atoms. Cycle 42: After refmac, R = 0.1939 (Rfree = 0.000) for 5172 atoms. Found 151 (387 requested) and removed 16 (197 requested) atoms. Cycle 43: After refmac, R = 0.1872 (Rfree = 0.000) for 5287 atoms. Found 121 (397 requested) and removed 29 (202 requested) atoms. Failed to save intermediate PDB Cycle 44: After refmac, R = 0.1817 (Rfree = 0.000) for 5362 atoms. Found 119 (402 requested) and removed 43 (205 requested) atoms. Cycle 45: After refmac, R = 0.1783 (Rfree = 0.000) for 5430 atoms. Found 124 (407 requested) and removed 45 (207 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.47 1.59 NCS extension: 0 residues added, 5509 seeds are put forward Round 1: 472 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 2: 472 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 3: 472 peptides, 4 chains. Longest chain 164 peptides. Score 0.975 Round 4: 471 peptides, 5 chains. Longest chain 164 peptides. Score 0.973 Round 5: 471 peptides, 5 chains. Longest chain 163 peptides. Score 0.973 Taking the results from Round 3 Last building cycle: Chain fragments will be rearranged Chains 4, Residues 468, Estimated correctness of the model 100.0 % 4 chains (468 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 164 A and 167 A Built loop between residues 164 B and 167 B 2 chains (472 residues) following loop building 2 chains (472 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 72257 reflections ( 99.17 % complete ) and 3730 restraints for refining 3662 atoms. Observations/parameters ratio is 4.93 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2761 (Rfree = 0.000) for 3662 atoms. Found 203 (273 requested) and removed 0 (273 requested) atoms. Cycle 47: After refmac, R = 0.2315 (Rfree = 0.000) for 3662 atoms. Found 114 (288 requested) and removed 0 (147 requested) atoms. Cycle 48: After refmac, R = 0.2105 (Rfree = 0.000) for 3662 atoms. Found 66 (297 requested) and removed 1 (151 requested) atoms. Cycle 49: After refmac, R = 0.1991 (Rfree = 0.000) for 3662 atoms. Found 22 (302 requested) and removed 0 (154 requested) atoms. Writing output files ... TimeTaking 74.13