Mon 24 Dec 00:09:10 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 2ouw-1.8-parrot-mrncs X-ray data file /users/emra500/scratch/Dataset/mrncsChltofom/2ouw-1.8-parrot-mrncs.mtz Sequence file /users/emra500/scratch/Dataset/mrncsChltofom/2ouw-1.8-parrot-mrncs.fasta Tracing mode WARPNTRACEPHASES Creating directory /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ouw-1.8-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/2ouw-1.8-parrot-mrncs/arp_warp_classic.par Job launched in /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ouw-1.8-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 00:09:15 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/2ouw-1.8-parrot-mrncs ARP/wARP software version: 8.0 The parameter file: /mnt/lustre/users/emra500/PipeliensFastaNoRFree/mrncs/ArpWArp/wArpResults/WorkingDir/2ouw-1.8-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 236 and 0 Target number of residues in the AU: 236 Target solvent content: 0.4804 Checking the provided sequence file Detected sequence length: 138 Maximum limit of NCS related copies: 60 Number of NCS-related molecules: 2 Adjusted target number of residues: 276 Adjusted target solvent content: 0.39 Input MTZ file: 2ouw-1.8-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: 182 Cell parameters: 62.683 62.683 216.710 90.000 90.000 120.000 Input sequence file: 2ouw-1.8-parrot-mrncs.fasta_lf Building free atoms model in initial map for 2208 target number of atoms Had to go as low as 0.40 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: 108.355 1.800 Wilson plot Bfac: 19.42 24440 reflections ( 99.91 % complete ) and 0 restraints for refining 2435 atoms. Observations/parameters ratio is 2.51 ------------------------------------------------------ Starting model: R = 0.3250 (Rfree = 0.000). ------------------------------------------------------ Cycle 0: After refmac, R = 0.2793 (Rfree = 0.000) for 2435 atoms. Found 69 (112 requested) and removed 59 (56 requested) atoms. ------------------------------------------------------ Building Cycle 1 Atomic shape factors 2.12 2.46 NCS extension: 0 residues added, 2445 seeds are put forward Round 1: 206 peptides, 19 chains. Longest chain 26 peptides. Score 0.814 Round 2: 243 peptides, 8 chains. Longest chain 62 peptides. Score 0.945 Round 3: 247 peptides, 7 chains. Longest chain 69 peptides. Score 0.953 Round 4: 253 peptides, 7 chains. Longest chain 70 peptides. Score 0.956 Round 5: 257 peptides, 7 chains. Longest chain 71 peptides. Score 0.958 Taking the results from Round 5 Chains 7, Residues 250, Estimated correctness of the model 99.8 % 5 chains (236 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 26 A and 29 A Built loop between residues 61 A and 65 A Built loop between residues 60 B and 65 B 4 chains (259 residues) following loop building 2 chains (245 residues) in sequence following loop building ------------------------------------------------------ 24440 reflections ( 99.91 % complete ) and 2265 restraints for refining 2178 atoms. 337 conditional restraints added. Observations/parameters ratio is 2.81 ------------------------------------------------------ Cycle 1: After refmac, R = 0.2835 (Rfree = 0.000) for 2178 atoms. Found 78 (100 requested) and removed 60 (50 requested) atoms. Cycle 2: After refmac, R = 0.2614 (Rfree = 0.000) for 2186 atoms. Found 51 (99 requested) and removed 19 (50 requested) atoms. Cycle 3: After refmac, R = 0.2485 (Rfree = 0.000) for 2215 atoms. Found 39 (100 requested) and removed 15 (51 requested) atoms. Cycle 4: After refmac, R = 0.2388 (Rfree = 0.000) for 2234 atoms. Found 45 (101 requested) and removed 10 (51 requested) atoms. Cycle 5: After refmac, R = 0.2336 (Rfree = 0.000) for 2268 atoms. Found 35 (102 requested) and removed 20 (52 requested) atoms. ------------------------------------------------------ Building Cycle 2 Atomic shape factors 2.00 2.32 NCS extension: 18 residues added (121 deleted due to clashes), 2309 seeds are put forward Round 1: 253 peptides, 7 chains. Longest chain 71 peptides. Score 0.956 Round 2: 254 peptides, 6 chains. Longest chain 71 peptides. Score 0.961 Round 3: 256 peptides, 8 chains. Longest chain 72 peptides. Score 0.953 Round 4: 253 peptides, 10 chains. Longest chain 67 peptides. Score 0.942 Round 5: 253 peptides, 8 chains. Longest chain 72 peptides. Score 0.951 Taking the results from Round 2 Chains 6, Residues 248, Estimated correctness of the model 99.9 % 4 chains (226 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 60 A and 65 A Built loop between residues 60 B and 65 B 4 chains (256 residues) following loop building 2 chains (234 residues) in sequence following loop building ------------------------------------------------------ 24440 reflections ( 99.91 % complete ) and 2393 restraints for refining 2222 atoms. 515 conditional restraints added. Observations/parameters ratio is 2.75 ------------------------------------------------------ Cycle 6: After refmac, R = 0.2545 (Rfree = 0.000) for 2222 atoms. Found 56 (98 requested) and removed 39 (51 requested) atoms. Cycle 7: After refmac, R = 0.2410 (Rfree = 0.000) for 2237 atoms. Found 55 (97 requested) and removed 11 (51 requested) atoms. Cycle 8: After refmac, R = 0.2340 (Rfree = 0.000) for 2280 atoms. Found 33 (99 requested) and removed 15 (52 requested) atoms. Cycle 9: After refmac, R = 0.2295 (Rfree = 0.000) for 2296 atoms. Found 49 (100 requested) and removed 11 (53 requested) atoms. Cycle 10: After refmac, R = 0.2261 (Rfree = 0.000) for 2333 atoms. Found 40 (101 requested) and removed 22 (53 requested) atoms. ------------------------------------------------------ Building Cycle 3 Atomic shape factors 2.00 2.32 NCS extension: 3 residues added (27 deleted due to clashes), 2356 seeds are put forward Round 1: 258 peptides, 6 chains. Longest chain 71 peptides. Score 0.963 Round 2: 258 peptides, 6 chains. Longest chain 71 peptides. Score 0.963 Round 3: 259 peptides, 6 chains. Longest chain 71 peptides. Score 0.963 Round 4: 259 peptides, 6 chains. Longest chain 71 peptides. Score 0.963 Round 5: 257 peptides, 7 chains. Longest chain 71 peptides. Score 0.958 Taking the results from Round 4 Chains 6, Residues 253, Estimated correctness of the model 99.9 % 5 chains (242 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 107 B and 110 B 5 chains (255 residues) following loop building 4 chains (244 residues) in sequence following loop building ------------------------------------------------------ 24440 reflections ( 99.91 % complete ) and 2453 restraints for refining 2296 atoms. 543 conditional restraints added. Observations/parameters ratio is 2.66 ------------------------------------------------------ Cycle 11: After refmac, R = 0.2454 (Rfree = 0.000) for 2296 atoms. Found 65 (98 requested) and removed 49 (53 requested) atoms. Cycle 12: After refmac, R = 0.2384 (Rfree = 0.000) for 2305 atoms. Found 45 (95 requested) and removed 21 (53 requested) atoms. Cycle 13: After refmac, R = 0.2292 (Rfree = 0.000) for 2328 atoms. Found 48 (96 requested) and removed 14 (53 requested) atoms. Cycle 14: After refmac, R = 0.2244 (Rfree = 0.000) for 2361 atoms. Found 37 (98 requested) and removed 19 (54 requested) atoms. Cycle 15: After refmac, R = 0.2191 (Rfree = 0.000) for 2376 atoms. Found 39 (97 requested) and removed 20 (55 requested) atoms. ------------------------------------------------------ Building Cycle 4 Atomic shape factors 2.00 2.32 NCS extension: 0 residues added (13 deleted due to clashes), 2395 seeds are put forward Round 1: 259 peptides, 5 chains. Longest chain 71 peptides. Score 0.967 Round 2: 261 peptides, 4 chains. Longest chain 71 peptides. Score 0.972 Round 3: 258 peptides, 7 chains. Longest chain 71 peptides. Score 0.958 Round 4: 255 peptides, 7 chains. Longest chain 71 peptides. Score 0.957 Round 5: 259 peptides, 6 chains. Longest chain 71 peptides. Score 0.963 Taking the results from Round 2 Chains 4, Residues 257, Estimated correctness of the model 99.9 % 4 chains (257 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 60 A and 65 A Built loop between residues 60 B and 66 B 2 chains (266 residues) following loop building 2 chains (266 residues) in sequence following loop building ------------------------------------------------------ 24440 reflections ( 99.91 % complete ) and 2257 restraints for refining 2334 atoms. 221 conditional restraints added. Observations/parameters ratio is 2.62 ------------------------------------------------------ Cycle 16: After refmac, R = 0.2422 (Rfree = 0.000) for 2334 atoms. Found 66 (92 requested) and removed 59 (53 requested) atoms. Cycle 17: After refmac, R = 0.2295 (Rfree = 0.000) for 2337 atoms. Found 58 (91 requested) and removed 14 (54 requested) atoms. Cycle 18: After refmac, R = 0.2222 (Rfree = 0.000) for 2380 atoms. Found 50 (92 requested) and removed 18 (55 requested) atoms. Cycle 19: After refmac, R = 0.2161 (Rfree = 0.000) for 2410 atoms. Found 48 (93 requested) and removed 15 (55 requested) atoms. Cycle 20: After refmac, R = 0.2133 (Rfree = 0.000) for 2442 atoms. Found 39 (95 requested) and removed 28 (56 requested) atoms. ------------------------------------------------------ Building Cycle 5 Atomic shape factors 2.00 2.32 NCS extension: 4 residues added (129 deleted due to clashes), 2458 seeds are put forward Round 1: 261 peptides, 6 chains. Longest chain 71 peptides. Score 0.964 Round 2: 264 peptides, 5 chains. Longest chain 68 peptides. Score 0.969 Round 3: 263 peptides, 6 chains. Longest chain 88 peptides. Score 0.965 Round 4: 264 peptides, 5 chains. Longest chain 135 peptides. Score 0.969 Round 5: 257 peptides, 9 chains. Longest chain 60 peptides. Score 0.949 Taking the results from Round 4 Chains 5, Residues 259, Estimated correctness of the model 99.9 % 5 chains (259 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 61 B and 65 B Built loop between residues 99 B and 102 B Built loop between residues 118 B and 121 B 2 chains (266 residues) following loop building 2 chains (266 residues) in sequence following loop building ------------------------------------------------------ 24440 reflections ( 99.91 % complete ) and 2260 restraints for refining 2364 atoms. 223 conditional restraints added. Observations/parameters ratio is 2.58 ------------------------------------------------------ Cycle 21: After refmac, R = 0.2340 (Rfree = 0.000) for 2364 atoms. Found 78 (89 requested) and removed 59 (54 requested) atoms. Cycle 22: After refmac, R = 0.2254 (Rfree = 0.000) for 2382 atoms. Found 48 (88 requested) and removed 22 (55 requested) atoms. Cycle 23: After refmac, R = 0.2188 (Rfree = 0.000) for 2406 atoms. Found 36 (89 requested) and removed 19 (55 requested) atoms. Cycle 24: After refmac, R = 0.2147 (Rfree = 0.000) for 2420 atoms. Found 44 (87 requested) and removed 15 (56 requested) atoms. Cycle 25: After refmac, R = 0.2123 (Rfree = 0.000) for 2448 atoms. Found 45 (88 requested) and removed 27 (56 requested) atoms. ------------------------------------------------------ Building Cycle 6 Atomic shape factors 1.97 2.29 NCS extension: 0 residues added, 2468 seeds are put forward Round 1: 260 peptides, 6 chains. Longest chain 74 peptides. Score 0.963 Round 2: 265 peptides, 4 chains. Longest chain 135 peptides. Score 0.973 Round 3: 261 peptides, 7 chains. Longest chain 71 peptides. Score 0.960 Round 4: 259 peptides, 8 chains. Longest chain 60 peptides. Score 0.955 Round 5: 258 peptides, 7 chains. Longest chain 73 peptides. Score 0.958 Taking the results from Round 2 Chains 4, Residues 261, Estimated correctness of the model 99.9 % 4 chains (261 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 60 B and 65 B Built loop between residues 107 B and 110 B 2 chains (267 residues) following loop building 2 chains (267 residues) in sequence following loop building ------------------------------------------------------ 24440 reflections ( 99.91 % complete ) and 2240 restraints for refining 2391 atoms. 195 conditional restraints added. Observations/parameters ratio is 2.56 ------------------------------------------------------ Cycle 26: After refmac, R = 0.2330 (Rfree = 0.000) for 2391 atoms. Found 84 (84 requested) and removed 51 (55 requested) atoms. Cycle 27: After refmac, R = 0.2247 (Rfree = 0.000) for 2419 atoms. Found 41 (83 requested) and removed 30 (56 requested) atoms. Cycle 28: After refmac, R = 0.2181 (Rfree = 0.000) for 2427 atoms. Found 50 (81 requested) and removed 17 (56 requested) atoms. Cycle 29: After refmac, R = 0.2140 (Rfree = 0.000) for 2457 atoms. Found 49 (81 requested) and removed 22 (56 requested) atoms. Cycle 30: After refmac, R = 0.2130 (Rfree = 0.000) for 2484 atoms. Found 47 (82 requested) and removed 25 (57 requested) atoms. ------------------------------------------------------ Building Cycle 7 Atomic shape factors 1.99 2.31 NCS extension: 21 residues added (40 deleted due to clashes), 2529 seeds are put forward Round 1: 263 peptides, 4 chains. Longest chain 120 peptides. Score 0.972 Round 2: 263 peptides, 4 chains. Longest chain 135 peptides. Score 0.972 Round 3: 253 peptides, 9 chains. Longest chain 58 peptides. Score 0.947 Round 4: 264 peptides, 4 chains. Longest chain 135 peptides. Score 0.973 Round 5: 261 peptides, 5 chains. Longest chain 71 peptides. Score 0.968 Taking the results from Round 4 Chains 4, Residues 260, Estimated correctness of the model 99.9 % 4 chains (260 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 60 B and 65 B Built loop between residues 107 B and 110 B 2 chains (266 residues) following loop building 2 chains (266 residues) in sequence following loop building ------------------------------------------------------ 24440 reflections ( 99.91 % complete ) and 2275 restraints for refining 2380 atoms. 238 conditional restraints added. Observations/parameters ratio is 2.57 ------------------------------------------------------ Cycle 31: After refmac, R = 0.2353 (Rfree = 0.000) for 2380 atoms. Found 77 (77 requested) and removed 52 (55 requested) atoms. Cycle 32: After refmac, R = 0.2273 (Rfree = 0.000) for 2400 atoms. Found 67 (75 requested) and removed 19 (55 requested) atoms. Cycle 33: After refmac, R = 0.2189 (Rfree = 0.000) for 2445 atoms. Found 45 (77 requested) and removed 25 (56 requested) atoms. Cycle 34: After refmac, R = 0.2149 (Rfree = 0.000) for 2460 atoms. Found 53 (75 requested) and removed 22 (57 requested) atoms. Cycle 35: After refmac, R = 0.2122 (Rfree = 0.000) for 2486 atoms. Found 62 (76 requested) and removed 22 (57 requested) atoms. ------------------------------------------------------ Building Cycle 8 Atomic shape factors 2.00 2.32 NCS extension: 0 residues added (15 deleted due to clashes), 2529 seeds are put forward Round 1: 260 peptides, 5 chains. Longest chain 71 peptides. Score 0.967 Round 2: 265 peptides, 4 chains. Longest chain 135 peptides. Score 0.973 Round 3: 255 peptides, 8 chains. Longest chain 61 peptides. Score 0.953 Round 4: 263 peptides, 6 chains. Longest chain 74 peptides. Score 0.965 Round 5: 262 peptides, 7 chains. Longest chain 68 peptides. Score 0.960 Taking the results from Round 2 Chains 6, Residues 261, Estimated correctness of the model 99.9 % 3 chains (252 residues) have been docked in sequence Building loops using Loopy2018 6 chains (261 residues) following loop building 3 chains (252 residues) in sequence following loop building ------------------------------------------------------ 24440 reflections ( 99.91 % complete ) and 2422 restraints for refining 2378 atoms. 463 conditional restraints added. Observations/parameters ratio is 2.57 ------------------------------------------------------ Cycle 36: After refmac, R = 0.2321 (Rfree = 0.000) for 2378 atoms. Found 72 (72 requested) and removed 35 (54 requested) atoms. Cycle 37: After refmac, R = 0.2228 (Rfree = 0.000) for 2413 atoms. Found 55 (73 requested) and removed 15 (55 requested) atoms. Cycle 38: After refmac, R = 0.2154 (Rfree = 0.000) for 2452 atoms. Found 52 (75 requested) and removed 21 (56 requested) atoms. Cycle 39: After refmac, R = 0.2106 (Rfree = 0.000) for 2481 atoms. Found 49 (75 requested) and removed 31 (57 requested) atoms. Cycle 40: After refmac, R = 0.2083 (Rfree = 0.000) for 2498 atoms. Found 46 (74 requested) and removed 28 (57 requested) atoms. ------------------------------------------------------ Building Cycle 9 Atomic shape factors 1.99 2.31 NCS extension: 2 residues added (26 deleted due to clashes), 2520 seeds are put forward Round 1: 257 peptides, 5 chains. Longest chain 71 peptides. Score 0.966 Round 2: 261 peptides, 5 chains. Longest chain 71 peptides. Score 0.968 Round 3: 257 peptides, 6 chains. Longest chain 68 peptides. Score 0.962 Round 4: 255 peptides, 6 chains. Longest chain 71 peptides. Score 0.961 Round 5: 257 peptides, 7 chains. Longest chain 71 peptides. Score 0.958 Taking the results from Round 2 Chains 6, Residues 256, Estimated correctness of the model 99.9 % 5 chains (255 residues) have been docked in sequence Building loops using Loopy2018 Built loop between residues 61 A and 66 A Built loop between residues 107 A and 110 A Built loop between residues 60 B and 66 B 2 chains (266 residues) following loop building 2 chains (266 residues) in sequence following loop building ------------------------------------------------------ 24440 reflections ( 99.91 % complete ) and 2311 restraints for refining 2405 atoms. 274 conditional restraints added. Observations/parameters ratio is 2.54 ------------------------------------------------------ Cycle 41: After refmac, R = 0.2343 (Rfree = 0.000) for 2405 atoms. Found 69 (69 requested) and removed 48 (55 requested) atoms. Cycle 42: After refmac, R = 0.2250 (Rfree = 0.000) for 2417 atoms. Found 66 (67 requested) and removed 10 (56 requested) atoms. Cycle 43: After refmac, R = 0.2170 (Rfree = 0.000) for 2471 atoms. Found 54 (68 requested) and removed 28 (57 requested) atoms. Cycle 44: After refmac, R = 0.2134 (Rfree = 0.000) for 2492 atoms. Found 57 (67 requested) and removed 27 (57 requested) atoms. Cycle 45: After refmac, R = 0.2101 (Rfree = 0.000) for 2520 atoms. Found 49 (67 requested) and removed 39 (58 requested) atoms. ------------------------------------------------------ Building Cycle 10 Atomic shape factors 2.01 2.33 NCS extension: 29 residues added (106 deleted due to clashes), 2564 seeds are put forward Round 1: 256 peptides, 6 chains. Longest chain 71 peptides. Score 0.962 Round 2: 264 peptides, 6 chains. Longest chain 119 peptides. Score 0.965 Round 3: 262 peptides, 5 chains. Longest chain 88 peptides. Score 0.968 Round 4: 264 peptides, 4 chains. Longest chain 119 peptides. Score 0.973 Round 5: 262 peptides, 5 chains. Longest chain 118 peptides. Score 0.968 Taking the results from Round 4 Last building cycle: Chain fragments will be rearranged Chains 4, Residues 260, Estimated correctness of the model 99.9 % 3 chains (247 residues) have been docked in sequence Sequence coverage is 94 % All DUM atoms will be removed Building loops using Loopy2018 Built loop between residues 61 B and 65 B 3 chains (263 residues) following loop building 2 chains (250 residues) in sequence following loop building ------------------------------------------------------ ---> Final restrained refinement block. Update only waters. 24440 reflections ( 99.91 % complete ) and 1967 restraints for refining 1935 atoms. Observations/parameters ratio is 3.16 ------------------------------------------------------ Cycle 46: After refmac, R = 0.2855 (Rfree = 0.000) for 1935 atoms. Found 28 (50 requested) and removed 0 (50 requested) atoms. Cycle 47: After refmac, R = 0.2686 (Rfree = 0.000) for 1935 atoms. Found 11 (50 requested) and removed 0 (45 requested) atoms. Cycle 48: After refmac, R = 0.2593 (Rfree = 0.000) for 1935 atoms. Found 5 (51 requested) and removed 2 (45 requested) atoms. Cycle 49: After refmac, R = 0.2536 (Rfree = 0.000) for 1935 atoms. TimeTaking 48.02