null Mon 24 Dec 07:38:56 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 1vpm-1.7-parrot-noncs X-ray data file /users/emra500/scratch/Dataset/noncsChltofom/1vpm-1.7-parrot-noncs.mtz Sequence file /users/emra500/scratch/Dataset/noncsChltofom/1vpm-1.7-parrot-noncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vpm-1.7-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/1vpm-1.7-parrot-noncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vpm-1.7-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 07:39:01 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/1vpm-1.7-parrot-noncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/noncs/ArpWArp/wArpResults/WorkingDir/1vpm-1.7-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 487 and 0 Target number of residues in the AU: 487 Target solvent content: 0.5034 Checking the provided sequence file Detected sequence length: 169 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 3 Adjusted target number of residues: 507 Adjusted target solvent content: 0.48 Input MTZ file: 1vpm-1.7-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: 24 Cell parameters: 82.941 106.484 120.177 90.000 90.000 90.000 Input sequence file: 1vpm-1.7-parrot-noncs.fasta_lf Building free atoms model in initial map for 4056 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: 79.699 1.660 Wilson plot Bfac: 24.05 62685 reflections ( 99.49 % complete ) and 0 restraints for refining 4530 atoms. Observations/parameters ratio is 3.46 ------------------------------------------------------ Starting model: R = 0.3102 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2503 (Rfree = 0.000) for 4530 atoms. Found 182 (263 requested) and removed 139 (131 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 1.95 2.00 NCS extension: 0 residues added, 4573 seeds are put forward Round 1: 402 peptides, 24 chains. Longest chain 61 peptides. Score 0.857 Round 2: 429 peptides, 9 chains. Longest chain 153 peptides. Score 0.933 Round 3: 435 peptides, 9 chains. Longest chain 114 peptides. Score 0.936 Round 4: 442 peptides, 10 chains. Longest chain 104 peptides. Score 0.935 Round 5: 441 peptides, 8 chains. Longest chain 130 peptides. Score 0.941 Taking the results from Round 5 Chains 9, Residues 433, Estimated correctness of the model 99.8 % 7 chains (423 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 90 A and 97 A Built loop between residues 31 C and 35 C Built loop between residues 114 B and 117 B 5 chains (440 residues) following loop building 4 chains (434 residues) in sequence following loop building ------------------------------------------------------ 62685 reflections ( 99.49 % complete ) and 4156 restraints for refining 4061 atoms. 728 conditional restraints added. Observations/parameters ratio is 3.86 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2660 (Rfree = 0.000) for 4061 atoms. Found 171 (236 requested) and removed 115 (118 requested) atoms. Cycle 2: After refmac, R = 0.2295 (Rfree = 0.000) for 4114 atoms. Found 171 (234 requested) and removed 33 (119 requested) atoms. Cycle 3: After refmac, R = 0.2152 (Rfree = 0.000) for 4237 atoms. Found 112 (242 requested) and removed 45 (123 requested) atoms. Cycle 4: After refmac, R = 0.2053 (Rfree = 0.000) for 4288 atoms. Found 110 (245 requested) and removed 39 (125 requested) atoms. Cycle 5: After refmac, R = 0.1999 (Rfree = 0.000) for 4344 atoms. Found 110 (248 requested) and removed 52 (126 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 1.92 1.97 NCS extension: 9 residues added (32 deleted due to clashes), 4415 seeds are put forward Round 1: 440 peptides, 7 chains. Longest chain 152 peptides. Score 0.944 Round 2: 439 peptides, 6 chains. Longest chain 152 peptides. Score 0.946 Round 3: 445 peptides, 6 chains. Longest chain 152 peptides. Score 0.948 Round 4: 441 peptides, 10 chains. Longest chain 152 peptides. Score 0.935 Round 5: 444 peptides, 8 chains. Longest chain 152 peptides. Score 0.942 Taking the results from Round 3 Chains 6, Residues 439, Estimated correctness of the model 99.8 % 5 chains (436 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 81 A and 85 A Built loop between residues 31 C and 40 C 3 chains (447 residues) following loop building 3 chains (447 residues) in sequence following loop building ------------------------------------------------------ 62685 reflections ( 99.49 % complete ) and 4168 restraints for refining 4191 atoms. 654 conditional restraints added. Observations/parameters ratio is 3.74 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2211 (Rfree = 0.000) for 4191 atoms. Found 181 (239 requested) and removed 87 (122 requested) atoms. Cycle 7: After refmac, R = 0.2113 (Rfree = 0.000) for 4275 atoms. Found 110 (244 requested) and removed 64 (124 requested) atoms. Cycle 8: After refmac, R = 0.2022 (Rfree = 0.000) for 4311 atoms. Found 105 (241 requested) and removed 44 (125 requested) atoms. Cycle 9: After refmac, R = 0.1987 (Rfree = 0.000) for 4361 atoms. Found 109 (244 requested) and removed 50 (127 requested) atoms. Cycle 10: After refmac, R = 0.1950 (Rfree = 0.000) for 4412 atoms. Found 89 (246 requested) and removed 56 (128 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 1.92 1.97 NCS extension: 11 residues added (2 deleted due to clashes), 4458 seeds are put forward Round 1: 448 peptides, 5 chains. Longest chain 152 peptides. Score 0.952 Round 2: 448 peptides, 5 chains. Longest chain 152 peptides. Score 0.952 Round 3: 451 peptides, 4 chains. Longest chain 152 peptides. Score 0.956 Round 4: 449 peptides, 4 chains. Longest chain 152 peptides. Score 0.955 Round 5: 449 peptides, 5 chains. Longest chain 152 peptides. Score 0.953 Taking the results from Round 3 Chains 5, Residues 447, Estimated correctness of the model 99.9 % 4 chains (446 residues) have been docked in sequence Building loops using Loopy2018 5 chains (447 residues) following loop building 4 chains (446 residues) in sequence following loop building ------------------------------------------------------ 62685 reflections ( 99.49 % complete ) and 4187 restraints for refining 4211 atoms. 681 conditional restraints added. Observations/parameters ratio is 3.72 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2124 (Rfree = 0.000) for 4211 atoms. Found 174 (230 requested) and removed 75 (122 requested) atoms. Cycle 12: After refmac, R = 0.2057 (Rfree = 0.000) for 4299 atoms. Found 130 (235 requested) and removed 76 (125 requested) atoms. Cycle 13: After refmac, R = 0.2000 (Rfree = 0.000) for 4352 atoms. Found 120 (233 requested) and removed 56 (126 requested) atoms. Cycle 14: After refmac, R = 0.1987 (Rfree = 0.000) for 4409 atoms. Found 97 (236 requested) and removed 67 (128 requested) atoms. Cycle 15: After refmac, R = 0.1954 (Rfree = 0.000) for 4425 atoms. Found 117 (232 requested) and removed 59 (129 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 1.92 1.97 NCS extension: 17 residues added (39 deleted due to clashes), 4501 seeds are put forward Round 1: 448 peptides, 6 chains. Longest chain 152 peptides. Score 0.949 Round 2: 447 peptides, 6 chains. Longest chain 152 peptides. Score 0.949 Round 3: 446 peptides, 5 chains. Longest chain 152 peptides. Score 0.951 Round 4: 448 peptides, 6 chains. Longest chain 152 peptides. Score 0.949 Round 5: 445 peptides, 6 chains. Longest chain 152 peptides. Score 0.948 Taking the results from Round 3 Chains 5, Residues 441, Estimated correctness of the model 99.8 % 5 chains (441 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 81 A and 85 A Built loop between residues 31 C and 34 C 3 chains (446 residues) following loop building 3 chains (446 residues) in sequence following loop building ------------------------------------------------------ 62685 reflections ( 99.49 % complete ) and 4227 restraints for refining 4225 atoms. 724 conditional restraints added. Observations/parameters ratio is 3.71 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2141 (Rfree = 0.000) for 4225 atoms. Found 177 (216 requested) and removed 73 (123 requested) atoms. Cycle 17: After refmac, R = 0.2059 (Rfree = 0.000) for 4323 atoms. Found 101 (221 requested) and removed 53 (125 requested) atoms. Cycle 18: After refmac, R = 0.1984 (Rfree = 0.000) for 4363 atoms. Found 118 (218 requested) and removed 53 (127 requested) atoms. Cycle 19: After refmac, R = 0.1959 (Rfree = 0.000) for 4422 atoms. Found 102 (221 requested) and removed 74 (128 requested) atoms. Cycle 20: After refmac, R = 0.1934 (Rfree = 0.000) for 4444 atoms. Found 110 (217 requested) and removed 74 (129 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 1.92 1.97 NCS extension: 11 residues added (17 deleted due to clashes), 4493 seeds are put forward Round 1: 444 peptides, 6 chains. Longest chain 152 peptides. Score 0.948 Round 2: 450 peptides, 5 chains. Longest chain 152 peptides. Score 0.953 Round 3: 442 peptides, 5 chains. Longest chain 152 peptides. Score 0.950 Round 4: 443 peptides, 6 chains. Longest chain 152 peptides. Score 0.948 Round 5: 442 peptides, 7 chains. Longest chain 152 peptides. Score 0.944 Taking the results from Round 2 Chains 6, Residues 445, Estimated correctness of the model 99.9 % 5 chains (444 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 54 A and 57 A Built loop between residues 31 C and 34 C 4 chains (449 residues) following loop building 3 chains (448 residues) in sequence following loop building ------------------------------------------------------ 62685 reflections ( 99.49 % complete ) and 4149 restraints for refining 4243 atoms. 626 conditional restraints added. Observations/parameters ratio is 3.69 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2128 (Rfree = 0.000) for 4243 atoms. Found 173 (203 requested) and removed 76 (123 requested) atoms. Cycle 22: After refmac, R = 0.2061 (Rfree = 0.000) for 4333 atoms. Found 131 (207 requested) and removed 51 (126 requested) atoms. Cycle 23: After refmac, R = 0.1991 (Rfree = 0.000) for 4411 atoms. Found 109 (210 requested) and removed 53 (128 requested) atoms. Cycle 24: After refmac, R = 0.1957 (Rfree = 0.000) for 4454 atoms. Found 107 (212 requested) and removed 65 (129 requested) atoms. Cycle 25: After refmac, R = 0.1921 (Rfree = 0.000) for 4482 atoms. Found 112 (209 requested) and removed 63 (130 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.92 1.97 NCS extension: 19 residues added (37 deleted due to clashes), 4552 seeds are put forward Round 1: 441 peptides, 5 chains. Longest chain 152 peptides. Score 0.950 Round 2: 441 peptides, 5 chains. Longest chain 152 peptides. Score 0.950 Round 3: 445 peptides, 4 chains. Longest chain 152 peptides. Score 0.954 Round 4: 440 peptides, 5 chains. Longest chain 152 peptides. Score 0.949 Round 5: 443 peptides, 7 chains. Longest chain 152 peptides. Score 0.945 Taking the results from Round 3 Chains 5, Residues 441, Estimated correctness of the model 99.9 % 4 chains (440 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 31 C and 40 C 4 chains (449 residues) following loop building 3 chains (448 residues) in sequence following loop building ------------------------------------------------------ 62685 reflections ( 99.49 % complete ) and 4121 restraints for refining 4231 atoms. 598 conditional restraints added. Observations/parameters ratio is 3.70 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2123 (Rfree = 0.000) for 4231 atoms. Found 184 (192 requested) and removed 67 (123 requested) atoms. Cycle 27: After refmac, R = 0.2058 (Rfree = 0.000) for 4334 atoms. Found 119 (197 requested) and removed 64 (126 requested) atoms. Cycle 28: After refmac, R = 0.1995 (Rfree = 0.000) for 4386 atoms. Found 118 (194 requested) and removed 53 (127 requested) atoms. Cycle 29: After refmac, R = 0.1962 (Rfree = 0.000) for 4442 atoms. Found 107 (197 requested) and removed 71 (129 requested) atoms. Cycle 30: After refmac, R = 0.1952 (Rfree = 0.000) for 4470 atoms. Found 114 (192 requested) and removed 80 (130 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.92 1.97 NCS extension: 23 residues added (33 deleted due to clashes), 4530 seeds are put forward Round 1: 440 peptides, 6 chains. Longest chain 152 peptides. Score 0.947 Round 2: 441 peptides, 5 chains. Longest chain 152 peptides. Score 0.950 Round 3: 439 peptides, 6 chains. Longest chain 152 peptides. Score 0.946 Round 4: 441 peptides, 5 chains. Longest chain 152 peptides. Score 0.950 Round 5: 438 peptides, 7 chains. Longest chain 152 peptides. Score 0.943 Taking the results from Round 4 Chains 6, Residues 436, Estimated correctness of the model 99.8 % 5 chains (435 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 81 A and 85 A Built loop between residues 31 C and 40 C 4 chains (447 residues) following loop building 4 chains (447 residues) in sequence following loop building ------------------------------------------------------ 62685 reflections ( 99.49 % complete ) and 4161 restraints for refining 4236 atoms. 657 conditional restraints added. Observations/parameters ratio is 3.70 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2144 (Rfree = 0.000) for 4236 atoms. Found 177 (177 requested) and removed 70 (123 requested) atoms. Cycle 32: After refmac, R = 0.2059 (Rfree = 0.000) for 4338 atoms. Found 105 (181 requested) and removed 51 (126 requested) atoms. Cycle 33: After refmac, R = 0.1965 (Rfree = 0.000) for 4392 atoms. Found 103 (184 requested) and removed 44 (127 requested) atoms. Cycle 34: After refmac, R = 0.1942 (Rfree = 0.000) for 4443 atoms. Found 101 (186 requested) and removed 57 (129 requested) atoms. Cycle 35: After refmac, R = 0.1904 (Rfree = 0.000) for 4475 atoms. Found 115 (183 requested) and removed 59 (130 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 1.92 1.97 NCS extension: 6 residues added (2 deleted due to clashes), 4539 seeds are put forward Round 1: 442 peptides, 6 chains. Longest chain 152 peptides. Score 0.947 Round 2: 440 peptides, 6 chains. Longest chain 152 peptides. Score 0.947 Round 3: 441 peptides, 5 chains. Longest chain 152 peptides. Score 0.950 Round 4: 443 peptides, 5 chains. Longest chain 152 peptides. Score 0.950 Round 5: 437 peptides, 8 chains. Longest chain 152 peptides. Score 0.939 Taking the results from Round 4 Chains 6, Residues 438, Estimated correctness of the model 99.8 % 5 chains (437 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 81 A and 85 A Built loop between residues 31 C and 40 C 4 chains (449 residues) following loop building 4 chains (449 residues) in sequence following loop building ------------------------------------------------------ 62685 reflections ( 99.49 % complete ) and 4170 restraints for refining 4251 atoms. 647 conditional restraints added. Observations/parameters ratio is 3.69 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2130 (Rfree = 0.000) for 4251 atoms. Found 168 (168 requested) and removed 66 (123 requested) atoms. Cycle 37: After refmac, R = 0.2053 (Rfree = 0.000) for 4346 atoms. Found 106 (172 requested) and removed 43 (126 requested) atoms. Cycle 38: After refmac, R = 0.1980 (Rfree = 0.000) for 4401 atoms. Found 97 (174 requested) and removed 40 (128 requested) atoms. Cycle 39: After refmac, R = 0.1926 (Rfree = 0.000) for 4452 atoms. Found 85 (176 requested) and removed 52 (129 requested) atoms. Cycle 40: After refmac, R = 0.1902 (Rfree = 0.000) for 4472 atoms. Found 98 (172 requested) and removed 39 (130 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.92 1.97 NCS extension: 10 residues added (2 deleted due to clashes), 4541 seeds are put forward Round 1: 439 peptides, 6 chains. Longest chain 152 peptides. Score 0.946 Round 2: 441 peptides, 7 chains. Longest chain 152 peptides. Score 0.944 Round 3: 441 peptides, 6 chains. Longest chain 152 peptides. Score 0.947 Round 4: 441 peptides, 6 chains. Longest chain 152 peptides. Score 0.947 Round 5: 439 peptides, 7 chains. Longest chain 152 peptides. Score 0.943 Taking the results from Round 4 Chains 7, Residues 435, Estimated correctness of the model 99.8 % 6 chains (434 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 34 A and 38 A Built loop between residues 81 A and 85 A Built loop between residues 31 C and 40 C 4 chains (449 residues) following loop building 4 chains (449 residues) in sequence following loop building ------------------------------------------------------ 62685 reflections ( 99.49 % complete ) and 4196 restraints for refining 4265 atoms. 673 conditional restraints added. Observations/parameters ratio is 3.67 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2131 (Rfree = 0.000) for 4265 atoms. Found 164 (164 requested) and removed 54 (124 requested) atoms. Cycle 42: After refmac, R = 0.2054 (Rfree = 0.000) for 4368 atoms. Found 118 (168 requested) and removed 48 (127 requested) atoms. Cycle 43: After refmac, R = 0.1982 (Rfree = 0.000) for 4432 atoms. Found 111 (170 requested) and removed 58 (129 requested) atoms. Cycle 44: After refmac, R = 0.1961 (Rfree = 0.000) for 4474 atoms. Found 105 (166 requested) and removed 55 (130 requested) atoms. Cycle 45: After refmac, R = 0.1916 (Rfree = 0.000) for 4517 atoms. Found 114 (163 requested) and removed 54 (131 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 1.91 1.96 NCS extension: 10 residues added (2 deleted due to clashes), 4587 seeds are put forward Round 1: 439 peptides, 6 chains. Longest chain 152 peptides. Score 0.946 Round 2: 438 peptides, 7 chains. Longest chain 152 peptides. Score 0.943 Round 3: 442 peptides, 6 chains. Longest chain 152 peptides. Score 0.947 Round 4: 442 peptides, 7 chains. Longest chain 152 peptides. Score 0.944 Round 5: 442 peptides, 6 chains. Longest chain 152 peptides. Score 0.947 Taking the results from Round 5 Last building cycle: Chain fragments will be rearranged Chains 7, Residues 436, Estimated correctness of the model 99.8 % 6 chains (435 residues) have been docked in sequence Sequence coverage is 99 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 37 A and 41 A Built loop between residues 81 A and 85 A Built loop between residues 31 C and 40 C 4 chains (450 residues) following loop building 4 chains (450 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 62685 reflections ( 99.49 % complete ) and 3531 restraints for refining 3474 atoms. Observations/parameters ratio is 4.51 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2637 (Rfree = 0.000) for 3474 atoms. Found 89 (125 requested) and removed 0 (125 requested) atoms. Cycle 47: After refmac, R = 0.2441 (Rfree = 0.000) for 3474 atoms. Found 39 (128 requested) and removed 0 (103 requested) atoms. Cycle 48: After refmac, R = 0.2305 (Rfree = 0.000) for 3474 atoms. Found 32 (130 requested) and removed 2 (104 requested) atoms. Cycle 49: After refmac, R = 0.2216 (Rfree = 0.000) for 3474 atoms. Found 26 (131 requested) and removed 7 (105 requested) atoms. Writing output files ... Normal termination of warpNtrace Mon 24 Dec 08:49:47 GMT 2018 Job finished. TimeTaking 70.84 Used memory is bytes: 16416232