Starting qr.refine on Tue May 21 03:35:43 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2pej/2pej.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2pej.pdb Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- mode=refine restraints=qm engine=aimnet2 clustering=false minimizer=lbfgs number_of_weight_search_cycles=10 number_of_refine_cycles=5 expansion=true use_reduce=False select_within_radius=7 max_iterations_weight=100 max_bond_rmsd=0.01 max_angle_rmsd=1.7 stop_one_found_first_good_weight=False gradient_only=True Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2pej.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/2pej.pdb" miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2pej/2pej.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/2pej/2pej.mtz" } use_reduce = False cluster { clustering = false select_within_radius = 7 } expansion = true quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server } refine { number_of_weight_search_cycles = 10 max_iterations_weight = 100 gradient_only = True max_bond_rmsd = 0.01 stop_one_found_first_good_weight = False } Starting job =============================================================================== Validate inputs: ------------------------------------------------------------------------------- Refinement start **************** ------------------------------------------------------------------------------- Extracting fmodel ***************** start: r(all,work,free)=0.3905 0.3885 0.4253 n_refl.: 25915 re-set all scales: r(all,work,free)=0.3905 0.3885 0.4253 n_refl.: 25915 remove outliers: r(all,work,free)=0.3880 0.3859 0.4253 n_refl.: 25903 bulk-solvent and scaling: r(all,work,free)=0.2700 0.2677 0.3118 n_refl.: 25903 remove outliers: r(all,work,free)=0.2700 0.2677 0.3118 n_refl.: 25903 Resolution Compl Nwork Nfree R_work kiso kani kmask 19.988-16.886 98.02 93 6 0.4816 1082.489 905.125 1.141 1.002 0.290 16.855-15.102 97.06 96 3 0.3715 1242.585 1129.722 1.228 0.996 0.294 15.055-13.543 96.90 117 8 0.3270 1299.286 1223.513 1.268 1.001 0.293 13.531-12.124 98.40 177 8 0.2372 1802.293 1712.369 1.487 0.999 0.290 12.122-10.863 98.00 231 14 0.2330 1945.777 1911.284 1.495 1.000 0.243 10.859-9.734 96.81 316 18 0.1998 1868.272 1833.953 1.571 1.002 0.233 9.728-8.719 98.71 440 18 0.2147 1585.008 1550.914 1.552 1.002 0.220 8.719-7.816 98.08 582 32 0.2607 1171.410 1117.510 1.555 1.002 0.210 7.812-7.000 98.44 835 46 0.2930 846.653 792.947 1.465 1.001 0.197 6.996-6.272 99.42 1131 61 0.3505 552.761 512.697 1.364 1.001 0.170 6.270-5.619 99.76 1581 82 0.3435 441.691 405.754 1.192 1.000 0.140 5.619-5.035 99.26 2133 136 0.2810 463.986 440.480 1.283 0.999 0.120 5.034-4.511 99.59 2966 163 0.2312 523.612 502.086 1.440 0.998 0.110 4.511-4.041 99.19 4079 206 0.2285 436.205 417.959 1.520 0.995 0.070 4.041-3.621 99.33 5632 291 0.2836 278.040 259.523 1.505 0.992 0.015 3.621-3.400 99.53 4175 227 0.3086 179.343 160.306 1.318 0.989 0.010 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.3901 b_overall=-0.9299 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.2677 r_free=0.3118 ------------------------------------------------------------------------------- Setting refinement target ************************* ml max_atoms = 50000 debug_rss = False debug = False scattering_table = wk1995 it1992 *n_gaussian electron neutron use_reduce = False cluster { charge_cutoff = 8 clustering = False charge_embedding = False two_buffers = False maxnum_residues_in_cluster = 15 bcc_threshold = 9 select_within_radius = 7 clustering_method = gnc *bcc altloc_method = average *subtract save_clusters = True bond_with_altloc = True re_calculate_rmsd_tolerance = 0.5 } restraints = cctbx *qm expansion = True quantum { engine_name = mopac *aimnet2 torchani terachem turbomole pyscf orca \ gaussian xtb server basis = Auto charge = None method = Auto memory = None nproc = 1 server_url = "http://127.0.0.1:8000" qm_addon = gcp dftd3 gcp-d3 qm_addon_method = None } refine { dry_run = False sf_algorithm = *direct fft refinement_target_name = *ml ls_wunit_k1 mode = opt *refine gtest number_of_macro_cycles = 1 number_of_weight_search_cycles = 10 number_of_refine_cycles = 5 number_of_micro_cycles = 50 data_weight = None skip_weight_search = False adjust_restraints_weight_scale_value = 2 max_iterations_weight = 100 max_iterations_refine = 50 use_ase_lbfgs = False line_search = True stpmax = 0.2 gradient_only = True refine_sites = True refine_adp = False restraints_weight_scale = 1 shake_sites = False use_convergence_test = True max_bond_rmsd = 0.01 max_angle_rmsd = 1.7 stop_one_found_first_good_weight = False max_r_work_r_free_gap = 5 r_tolerance = 0.001 rmsd_tolerance = 0.01 opt_log = False pre_opt = False pre_opt_stpmax = 0.1 pre_opt_iter = 10 pre_opt_switch = 2 pre_opt_gconv = 3000 minimizer = *lbfgs lbfgsb shift_evaluation = max *mean } parallel { method = *multiprocessing slurm pbs sge lsf threading nproc = 1 qsub_command = None } output_file_name_prefix = None output_folder_name = "pdb" rst_file = None dump_gradients = None output { filename = None file_name = None prefix = None suffix = None serial = 0 serial_format = "%03d" target_output_format = None *pdb mmcif overwrite = False } ------------------------------------------------------------------------------- Extracting model **************** Symmetric amino acids flipped Residue "A PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "C GLU 63": "OE1" <-> "OE2" Residue "D GLU 63": "OE1" <-> "OE2" Residue "D PHE 85": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 56": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E GLU 76": "OE1" <-> "OE2" Residue "F PHE 44": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Time to flip residues: 0.00s Monomer Library directory: "/net/cci-gpu-00/raid1/scratch1/pavel/phenix/modules/chem_data/mon_lib" Total number of atoms: 10709 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1791 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 1791 Classifications: {'peptide': 109} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 3, 'TRANS': 105} Chain: "B" Number of atoms: 1774 Number of conformers: 1 Conformer: "" Number of residues, atoms: 108, 1774 Classifications: {'peptide': 108} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 3, 'TRANS': 104} Chain: "C" Number of atoms: 1789 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 1789 Classifications: {'peptide': 109} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 3, 'TRANS': 105} Chain: "D" Number of atoms: 1760 Number of conformers: 1 Conformer: "" Number of residues, atoms: 107, 1760 Classifications: {'peptide': 107} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 3, 'TRANS': 103} Chain: "E" Number of atoms: 1808 Number of conformers: 1 Conformer: "" Number of residues, atoms: 110, 1808 Classifications: {'peptide': 110} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 3, 'TRANS': 106} Chain: "F" Number of atoms: 1787 Number of conformers: 1 Conformer: "" Number of residues, atoms: 109, 1787 Classifications: {'peptide': 109} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 3, 'TRANS': 105} Time building chain proxies: 1.22, per 1000 atoms: 0.11 Number of scatterers: 10709 At special positions: 0 Unit cell: (93.4462, 93.4462, 411.544, 90, 90, 90) Space group: P 41 21 2 (No. 92) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 18 16.00 O 986 8.00 N 925 7.00 C 3305 6.00 H 5475 1.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Custom bonds: Warning: Ignoring bond with distance_ideal = None: atom_selection_1 = None atom_selection_2 = None Total number of added/changed bonds: 0 Custom angles: Warning: Ignoring angle with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None Total number of new custom angles: 0 Total number of changed angles: 0 Custom dihedrals: Warning: Ignoring dihedral with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None atom_selection_4 = None Total number of custom dihedrals: 0 Custom planarities: Warning: Ignoring planarity with with sigma <= 0: Total number of custom planarities: 0 Custom parallelities: Warning: Ignoring parallelity with empty atom selection. Total number of custom parallelities: 0 Custom bonds: Warning: Ignoring bond with distance_ideal = None: atom_selection_1 = None atom_selection_2 = None Total number of added/changed bonds: 0 Custom angles: Warning: Ignoring angle with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None Total number of new custom angles: 0 Total number of changed angles: 0 Custom dihedrals: Warning: Ignoring dihedral with angle_ideal = None: atom_selection_1 = None atom_selection_2 = None atom_selection_3 = None atom_selection_4 = None Total number of custom dihedrals: 0 Custom planarities: Warning: Ignoring planarity with with sigma <= 0: Total number of custom planarities: 0 Custom parallelities: Warning: Ignoring parallelity with empty atom selection. Total number of custom parallelities: 0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 2.09 Adding C-beta torsion restraints... Number of C-beta restraints generated: 1256 Time building geometry restraints manager: 2.43 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.96 - 1.13: 5475 1.13 - 1.30: 897 1.30 - 1.47: 1901 1.47 - 1.64: 2459 1.64 - 1.81: 36 Bond restraints: 10768 Sorted by residual: bond pdb=" ND1 HIS C 101 " pdb=" CE1 HIS C 101 " ideal model delta sigma weight residual 1.321 1.349 -0.028 1.00e-02 1.00e+04 7.69e+00 bond pdb=" ND1 HIS E 48 " pdb=" CE1 HIS E 48 " ideal model delta sigma weight residual 1.321 1.349 -0.028 1.00e-02 1.00e+04 7.69e+00 bond pdb=" CE1 HIS A 48 " pdb=" NE2 HIS A 48 " ideal model delta sigma weight residual 1.321 1.348 -0.027 1.00e-02 1.00e+04 7.32e+00 bond pdb=" CE1 HIS C 48 " pdb=" NE2 HIS C 48 " ideal model delta sigma weight residual 1.321 1.348 -0.027 1.00e-02 1.00e+04 7.13e+00 bond pdb=" CE1 HIS B 48 " pdb=" NE2 HIS B 48 " ideal model delta sigma weight residual 1.321 1.347 -0.026 1.00e-02 1.00e+04 6.86e+00 ... (remaining 10763 not shown) Histogram of bond angle deviations from ideal: 98.39 - 105.57: 605 105.57 - 112.75: 12505 112.75 - 119.93: 3513 119.93 - 127.10: 2893 127.10 - 134.28: 72 Bond angle restraints: 19588 Sorted by residual: angle pdb=" CA ASN D 77 " pdb=" CB ASN D 77 " pdb=" CG ASN D 77 " ideal model delta sigma weight residual 112.60 117.52 -4.92 1.00e+00 1.00e+00 2.42e+01 angle pdb=" CA ASN D 64 " pdb=" CB ASN D 64 " pdb=" CG ASN D 64 " ideal model delta sigma weight residual 112.60 117.25 -4.65 1.00e+00 1.00e+00 2.16e+01 angle pdb=" CD2 HIS F 48 " pdb=" NE2 HIS F 48 " pdb=" CE1 HIS F 48 " ideal model delta sigma weight residual 109.00 104.92 4.08 1.00e+00 1.00e+00 1.67e+01 angle pdb=" CD2 HIS E 48 " pdb=" NE2 HIS E 48 " pdb=" CE1 HIS E 48 " ideal model delta sigma weight residual 109.00 104.92 4.08 1.00e+00 1.00e+00 1.66e+01 angle pdb=" ND1 HIS B 48 " pdb=" CG HIS B 48 " pdb=" CD2 HIS B 48 " ideal model delta sigma weight residual 106.10 109.94 -3.84 1.00e+00 1.00e+00 1.48e+01 ... (remaining 19583 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.38: 4539 17.38 - 34.75: 251 34.75 - 52.13: 94 52.13 - 69.51: 41 69.51 - 86.88: 5 Dihedral angle restraints: 4930 sinusoidal: 2840 harmonic: 2090 Sorted by residual: dihedral pdb=" CA GLU C 52 " pdb=" C GLU C 52 " pdb=" N SER C 53 " pdb=" CA SER C 53 " ideal model delta harmonic sigma weight residual -180.00 -155.55 -24.45 0 5.00e+00 4.00e-02 2.39e+01 dihedral pdb=" CA VAL B 82 " pdb=" C VAL B 82 " pdb=" N LEU B 83 " pdb=" CA LEU B 83 " ideal model delta harmonic sigma weight residual 180.00 -158.75 -21.25 0 5.00e+00 4.00e-02 1.81e+01 dihedral pdb=" CD ARG D 24 " pdb=" NE ARG D 24 " pdb=" CZ ARG D 24 " pdb=" NH1 ARG D 24 " ideal model delta sinusoidal sigma weight residual 0.00 31.93 -31.93 1 1.00e+01 1.00e-02 1.45e+01 ... (remaining 4927 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.076: 463 0.076 - 0.152: 273 0.152 - 0.228: 93 0.228 - 0.304: 18 0.304 - 0.380: 4 Chirality restraints: 851 Sorted by residual: chirality pdb=" CA LEU E 109 " pdb=" N LEU E 109 " pdb=" C LEU E 109 " pdb=" CB LEU E 109 " both_signs ideal model delta sigma weight residual False 2.51 2.13 0.38 2.00e-01 2.50e+01 3.61e+00 chirality pdb=" CA LEU C 86 " pdb=" N LEU C 86 " pdb=" C LEU C 86 " pdb=" CB LEU C 86 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.61e+00 chirality pdb=" CA LEU D 86 " pdb=" N LEU D 86 " pdb=" C LEU D 86 " pdb=" CB LEU D 86 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.57e+00 ... (remaining 848 not shown) Planarity restraints: 1541 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP B 40 " -0.241 2.00e-02 2.50e+03 9.01e-02 3.25e+02 pdb=" CG TRP B 40 " -0.014 2.00e-02 2.50e+03 pdb=" CD1 TRP B 40 " 0.018 2.00e-02 2.50e+03 pdb=" CD2 TRP B 40 " 0.032 2.00e-02 2.50e+03 pdb=" NE1 TRP B 40 " 0.046 2.00e-02 2.50e+03 pdb=" CE2 TRP B 40 " 0.024 2.00e-02 2.50e+03 pdb=" CE3 TRP B 40 " 0.079 2.00e-02 2.50e+03 pdb=" CZ2 TRP B 40 " -0.041 2.00e-02 2.50e+03 pdb=" CZ3 TRP B 40 " 0.031 2.00e-02 2.50e+03 pdb=" CH2 TRP B 40 " -0.042 2.00e-02 2.50e+03 pdb=" HD1 TRP B 40 " 0.003 2.00e-02 2.50e+03 pdb=" HE1 TRP B 40 " 0.140 2.00e-02 2.50e+03 pdb=" HE3 TRP B 40 " 0.130 2.00e-02 2.50e+03 pdb=" HZ2 TRP B 40 " -0.105 2.00e-02 2.50e+03 pdb=" HZ3 TRP B 40 " 0.032 2.00e-02 2.50e+03 pdb=" HH2 TRP B 40 " -0.092 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG C 108 " -0.310 9.50e-02 1.11e+02 1.46e-01 2.54e+02 pdb=" NE ARG C 108 " -0.005 2.00e-02 2.50e+03 pdb=" CZ ARG C 108 " -0.003 2.00e-02 2.50e+03 pdb=" NH1 ARG C 108 " 0.077 2.00e-02 2.50e+03 pdb=" NH2 ARG C 108 " -0.078 2.00e-02 2.50e+03 pdb="HH11 ARG C 108 " 0.097 2.00e-02 2.50e+03 pdb="HH12 ARG C 108 " -0.207 2.00e-02 2.50e+03 pdb="HH21 ARG C 108 " -0.044 2.00e-02 2.50e+03 pdb="HH22 ARG C 108 " 0.176 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG D 108 " 0.301 9.50e-02 1.11e+02 1.44e-01 2.49e+02 pdb=" NE ARG D 108 " 0.018 2.00e-02 2.50e+03 pdb=" CZ ARG D 108 " 0.053 2.00e-02 2.50e+03 pdb=" NH1 ARG D 108 " 0.138 2.00e-02 2.50e+03 pdb=" NH2 ARG D 108 " 0.052 2.00e-02 2.50e+03 pdb="HH11 ARG D 108 " -0.220 2.00e-02 2.50e+03 pdb="HH12 ARG D 108 " 0.097 2.00e-02 2.50e+03 pdb="HH21 ARG D 108 " -0.047 2.00e-02 2.50e+03 pdb="HH22 ARG D 108 " -0.104 2.00e-02 2.50e+03 ... (remaining 1538 not shown) Histogram of nonbonded interaction distances: 0.63 - 1.42: 3 1.42 - 2.22: 1118 2.22 - 3.01: 31840 3.01 - 3.81: 49084 3.81 - 4.60: 77505 Warning: very small nonbonded interaction distances. Nonbonded interactions: 159550 Sorted by model distance: nonbonded pdb=" O LEU A 109 " pdb=" HE3 LYS C 46 " model vdw sym.op. 0.629 2.570 x,y+1,z nonbonded pdb=" HB3 LEU D 69 " pdb="HG22 THR F 110 " model vdw sym.op. 1.123 2.340 -y+1/2,x+1/2,z+1/4 nonbonded pdb=" HG SER A 27 " pdb="HD13 LEU E 106 " model vdw sym.op. 1.409 2.170 x+1/2,-y+3/2,-z+7/4 nonbonded pdb=" HZ2 LYS C 65 " pdb=" OE1 GLU F 66 " model vdw 1.589 1.800 nonbonded pdb=" OE2 GLU C 66 " pdb=" HZ3 LYS F 65 " model vdw 1.593 1.800 ... (remaining 159545 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. ============================== Scattering factors ============================= ----------X-ray scattering dictionary---------- Number of scattering types: 5 Type Number sf(0) Gaussians S 18 15.96 2 O 986 7.97 2 N 925 6.97 2 C 3305 5.97 2 H 5475 1.00 3 sf(0) = scattering factor at diffraction angle 0. Setting QM defaults Setting QM method to HF Setting QM basis to 6-31g Start: Rw: 0.2677 Rf: 0.3118 Rf-Rw: 0.0440 bond: 0.008 angle: 1.41 clash: 0.5 rota: 2.73 rama: f: 97.66 o: 0.00 Z: -1.45 cb: 0.00 shift start/prev: 0.011 0.011 Optimal weight search: Data weight (initial): 243.06012432269762 r_work: 0.26773 shift mean: 0.000 shift max: 0.000 1 r_work: 0.26765 shift mean: 0.000 shift max: 0.200 2 r_work: 0.26764 shift mean: 0.000 shift max: 0.014 3 r_work: 0.26761 shift mean: 0.000 shift max: 0.027 4 r_work: 0.26761 shift mean: 0.000 shift max: 0.000 5 r_work: 0.26741 shift mean: 0.000 shift max: 0.150 6 r_work: 0.26738 shift mean: 0.000 shift max: 0.012 7 r_work: 0.26729 shift mean: 0.000 shift max: 0.016 8 r_work: 0.26713 shift mean: 0.000 shift max: 0.030 9 r_work: 0.26684 shift mean: 0.001 shift max: 0.054 10 r_work: 0.26635 shift mean: 0.001 shift max: 0.112 11 r_work: 0.26592 shift mean: 0.001 shift max: 0.100 12 r_work: 0.26558 shift mean: 0.001 shift max: 0.076 13 r_work: 0.26522 shift mean: 0.001 shift max: 0.071 14 r_work: 0.26484 shift mean: 0.001 shift max: 0.073 15 r_work: 0.26441 shift mean: 0.001 shift max: 0.078 16 r_work: 0.26390 shift mean: 0.001 shift max: 0.084 17 r_work: 0.26345 shift mean: 0.001 shift max: 0.077 18 r_work: 0.26292 shift mean: 0.001 shift max: 0.084 19 r_work: 0.26245 shift mean: 0.001 shift max: 0.074 20 r_work: 0.26188 shift mean: 0.002 shift max: 0.076 21 r_work: 0.26140 shift mean: 0.001 shift max: 0.068 22 r_work: 0.26084 shift mean: 0.002 shift max: 0.068 23 r_work: 0.26025 shift mean: 0.002 shift max: 0.074 24 r_work: 0.25966 shift mean: 0.002 shift max: 0.059 25 r_work: 0.25907 shift mean: 0.002 shift max: 0.058 26 r_work: 0.25853 shift mean: 0.002 shift max: 0.051 27 r_work: 0.25803 shift mean: 0.002 shift max: 0.050 28 r_work: 0.25754 shift mean: 0.002 shift max: 0.054 29 r_work: 0.25712 shift mean: 0.002 shift max: 0.046 30 r_work: 0.25664 shift mean: 0.002 shift max: 0.054 31 r_work: 0.25623 shift mean: 0.002 shift max: 0.049 32 r_work: 0.25581 shift mean: 0.002 shift max: 0.050 33 r_work: 0.25539 shift mean: 0.002 shift max: 0.048 34 r_work: 0.25500 shift mean: 0.002 shift max: 0.046 35 r_work: 0.25463 shift mean: 0.002 shift max: 0.043 36 r_work: 0.25426 shift mean: 0.002 shift max: 0.037 37 r_work: 0.25393 shift mean: 0.002 shift max: 0.034 38 r_work: 0.25360 shift mean: 0.003 shift max: 0.030 39 r_work: 0.25331 shift mean: 0.002 shift max: 0.025 40 r_work: 0.25303 shift mean: 0.002 shift max: 0.025 41 r_work: 0.25278 shift mean: 0.002 shift max: 0.023 42 r_work: 0.25255 shift mean: 0.002 shift max: 0.026 43 r_work: 0.25233 shift mean: 0.002 shift max: 0.026 44 r_work: 0.25213 shift mean: 0.002 shift max: 0.026 45 r_work: 0.25195 shift mean: 0.002 shift max: 0.027 46 r_work: 0.25179 shift mean: 0.002 shift max: 0.030 47 r_work: 0.25162 shift mean: 0.002 shift max: 0.030 48 r_work: 0.25146 shift mean: 0.002 shift max: 0.038 49 r_work: 0.25132 shift mean: 0.002 shift max: 0.034 50 r_work: 0.25117 shift mean: 0.002 shift max: 0.042 51 r_work: 0.25104 shift mean: 0.002 shift max: 0.038 52 r_work: 0.25090 shift mean: 0.002 shift max: 0.042 53 r_work: 0.25077 shift mean: 0.002 shift max: 0.041 54 r_work: 0.25064 shift mean: 0.002 shift max: 0.041 55 r_work: 0.25051 shift mean: 0.002 shift max: 0.040 56 r_work: 0.25038 shift mean: 0.002 shift max: 0.037 57 r_work: 0.25025 shift mean: 0.002 shift max: 0.034 58 r_work: 0.25013 shift mean: 0.001 shift max: 0.031 59 r_work: 0.25003 shift mean: 0.001 shift max: 0.027 60 r_work: 0.24993 shift mean: 0.001 shift max: 0.023 61 r_work: 0.24984 shift mean: 0.001 shift max: 0.020 62 r_work: 0.24973 shift mean: 0.001 shift max: 0.021 63 r_work: 0.24964 shift mean: 0.001 shift max: 0.019 64 r_work: 0.24955 shift mean: 0.001 shift max: 0.018 65 r_work: 0.24947 shift mean: 0.001 shift max: 0.017 66 r_work: 0.24940 shift mean: 0.001 shift max: 0.016 67 r_work: 0.24934 shift mean: 0.001 shift max: 0.016 68 r_work: 0.24926 shift mean: 0.001 shift max: 0.018 69 r_work: 0.24920 shift mean: 0.001 shift max: 0.016 70 r_work: 0.24913 shift mean: 0.001 shift max: 0.019 71 r_work: 0.24908 shift mean: 0.001 shift max: 0.016 72 r_work: 0.24903 shift mean: 0.001 shift max: 0.019 73 r_work: 0.24898 shift mean: 0.001 shift max: 0.016 74 r_work: 0.24892 shift mean: 0.001 shift max: 0.017 75 r_work: 0.24889 shift mean: 0.001 shift max: 0.016 76 r_work: 0.24885 shift mean: 0.001 shift max: 0.016 77 r_work: 0.24881 shift mean: 0.001 shift max: 0.015 78 r_work: 0.24876 shift mean: 0.001 shift max: 0.016 79 r_work: 0.24873 shift mean: 0.001 shift max: 0.015 80 r_work: 0.24869 shift mean: 0.001 shift max: 0.016 81 r_work: 0.24866 shift mean: 0.001 shift max: 0.014 82 r_work: 0.24862 shift mean: 0.001 shift max: 0.015 83 r_work: 0.24860 shift mean: 0.001 shift max: 0.012 84 r_work: 0.24856 shift mean: 0.001 shift max: 0.013 85 r_work: 0.24853 shift mean: 0.001 shift max: 0.011 86 r_work: 0.24850 shift mean: 0.001 shift max: 0.013 87 r_work: 0.24846 shift mean: 0.001 shift max: 0.012 88 r_work: 0.24843 shift mean: 0.001 shift max: 0.012 89 r_work: 0.24839 shift mean: 0.001 shift max: 0.012 90 r_work: 0.24836 shift mean: 0.001 shift max: 0.012 91 r_work: 0.24833 shift mean: 0.001 shift max: 0.011 92 r_work: 0.24829 shift mean: 0.001 shift max: 0.013 93 r_work: 0.24826 shift mean: 0.001 shift max: 0.011 94 r_work: 0.24823 shift mean: 0.001 shift max: 0.014 95 r_work: 0.24819 shift mean: 0.001 shift max: 0.011 96 r_work: 0.24814 shift mean: 0.001 shift max: 0.014 97 r_work: 0.24810 shift mean: 0.001 shift max: 0.012 98 r_work: 0.24805 shift mean: 0.001 shift max: 0.014 99 r_work: 0.24801 shift mean: 0.001 shift max: 0.013 100 r_work: 0.24796 shift mean: 0.001 shift max: 0.014 101 r_work: 0.24791 shift mean: 0.001 shift max: 0.013 102 0: Rw: 0.2479 Rf: 0.2956 Rf-Rw: 0.0477 bond: 0.008 angle: 1.43 clash: 0.5 rota: 2.90 rama: f: 97.66 o: 0.00 Z: -1.88 cb: 0.00 shift start/prev: 0.115 0.104 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.2479 Rf: 0.2956 Rf-Rw: 0.0477 bond: 0.008 angle: 1.43 clash: 0.5 rota: 2.90 rama: f: 97.66 o: 0.00 Z: -1.88 cb: 0.00 shift start/prev: 0.115 0.104 rws(prev): 1.000 rws: 0.667 n_fev: 102 (NEXT) r_work: 0.26773 shift mean: 0.000 shift max: 0.000 1 r_work: 0.26761 shift mean: 0.000 shift max: 0.200 2 r_work: 0.26759 shift mean: 0.000 shift max: 0.014 3 r_work: 0.26754 shift mean: 0.000 shift max: 0.028 4 r_work: 0.26754 shift mean: 0.000 shift max: 0.000 5 r_work: 0.26723 shift mean: 0.000 shift max: 0.158 6 r_work: 0.26718 shift mean: 0.000 shift max: 0.011 7 r_work: 0.26703 shift mean: 0.000 shift max: 0.019 8 r_work: 0.26673 shift mean: 0.000 shift max: 0.036 9 r_work: 0.26623 shift mean: 0.001 shift max: 0.066 10 r_work: 0.26538 shift mean: 0.001 shift max: 0.124 11 r_work: 0.26480 shift mean: 0.001 shift max: 0.092 12 r_work: 0.26424 shift mean: 0.001 shift max: 0.079 13 r_work: 0.26360 shift mean: 0.001 shift max: 0.085 14 r_work: 0.26301 shift mean: 0.001 shift max: 0.072 15 r_work: 0.26224 shift mean: 0.002 shift max: 0.095 16 r_work: 0.26147 shift mean: 0.002 shift max: 0.091 17 r_work: 0.26074 shift mean: 0.002 shift max: 0.084 18 r_work: 0.25991 shift mean: 0.002 shift max: 0.093 19 r_work: 0.25909 shift mean: 0.002 shift max: 0.084 20 r_work: 0.25830 shift mean: 0.002 shift max: 0.082 21 r_work: 0.25746 shift mean: 0.002 shift max: 0.077 22 r_work: 0.25671 shift mean: 0.002 shift max: 0.071 23 r_work: 0.25593 shift mean: 0.003 shift max: 0.065 24 r_work: 0.25521 shift mean: 0.003 shift max: 0.060 25 r_work: 0.25449 shift mean: 0.003 shift max: 0.054 26 r_work: 0.25382 shift mean: 0.003 shift max: 0.049 27 r_work: 0.25314 shift mean: 0.003 shift max: 0.055 28 r_work: 0.25252 shift mean: 0.003 shift max: 0.055 29 r_work: 0.25192 shift mean: 0.003 shift max: 0.055 30 r_work: 0.25136 shift mean: 0.003 shift max: 0.056 31 r_work: 0.25087 shift mean: 0.003 shift max: 0.050 32 r_work: 0.25039 shift mean: 0.003 shift max: 0.053 33 r_work: 0.24993 shift mean: 0.003 shift max: 0.048 34 r_work: 0.24952 shift mean: 0.003 shift max: 0.044 35 r_work: 0.24913 shift mean: 0.003 shift max: 0.040 36 r_work: 0.24879 shift mean: 0.003 shift max: 0.035 37 r_work: 0.24845 shift mean: 0.003 shift max: 0.031 38 r_work: 0.24819 shift mean: 0.003 shift max: 0.025 39 r_work: 0.24794 shift mean: 0.003 shift max: 0.025 40 r_work: 0.24771 shift mean: 0.003 shift max: 0.024 41 r_work: 0.24749 shift mean: 0.003 shift max: 0.026 42 r_work: 0.24728 shift mean: 0.003 shift max: 0.027 43 r_work: 0.24709 shift mean: 0.002 shift max: 0.025 44 r_work: 0.24688 shift mean: 0.003 shift max: 0.030 45 r_work: 0.24673 shift mean: 0.002 shift max: 0.025 46 r_work: 0.24657 shift mean: 0.002 shift max: 0.028 47 r_work: 0.24642 shift mean: 0.002 shift max: 0.031 48 r_work: 0.24628 shift mean: 0.002 shift max: 0.033 49 r_work: 0.24614 shift mean: 0.002 shift max: 0.038 50 r_work: 0.24600 shift mean: 0.002 shift max: 0.038 51 r_work: 0.24586 shift mean: 0.002 shift max: 0.040 52 r_work: 0.24573 shift mean: 0.002 shift max: 0.038 53 r_work: 0.24559 shift mean: 0.002 shift max: 0.041 54 r_work: 0.24547 shift mean: 0.002 shift max: 0.035 55 r_work: 0.24531 shift mean: 0.002 shift max: 0.038 56 r_work: 0.24520 shift mean: 0.002 shift max: 0.032 57 r_work: 0.24509 shift mean: 0.002 shift max: 0.032 58 r_work: 0.24498 shift mean: 0.002 shift max: 0.030 59 r_work: 0.24487 shift mean: 0.002 shift max: 0.031 60 r_work: 0.24475 shift mean: 0.002 shift max: 0.031 61 r_work: 0.24465 shift mean: 0.002 shift max: 0.031 62 r_work: 0.24455 shift mean: 0.002 shift max: 0.031 63 r_work: 0.24446 shift mean: 0.002 shift max: 0.029 64 r_work: 0.24437 shift mean: 0.001 shift max: 0.028 65 r_work: 0.24429 shift mean: 0.001 shift max: 0.027 66 r_work: 0.24422 shift mean: 0.001 shift max: 0.024 67 r_work: 0.24414 shift mean: 0.002 shift max: 0.025 68 r_work: 0.24407 shift mean: 0.001 shift max: 0.020 69 r_work: 0.24400 shift mean: 0.001 shift max: 0.021 70 r_work: 0.24395 shift mean: 0.001 shift max: 0.017 71 r_work: 0.24390 shift mean: 0.001 shift max: 0.017 72 r_work: 0.24386 shift mean: 0.001 shift max: 0.017 73 r_work: 0.24381 shift mean: 0.001 shift max: 0.017 74 r_work: 0.24377 shift mean: 0.001 shift max: 0.017 75 r_work: 0.24373 shift mean: 0.001 shift max: 0.016 76 r_work: 0.24370 shift mean: 0.001 shift max: 0.015 77 r_work: 0.24367 shift mean: 0.001 shift max: 0.015 78 r_work: 0.24365 shift mean: 0.001 shift max: 0.012 79 r_work: 0.24361 shift mean: 0.001 shift max: 0.013 80 r_work: 0.24358 shift mean: 0.001 shift max: 0.011 81 r_work: 0.24355 shift mean: 0.001 shift max: 0.013 82 r_work: 0.24353 shift mean: 0.001 shift max: 0.012 83 r_work: 0.24350 shift mean: 0.001 shift max: 0.013 84 r_work: 0.24347 shift mean: 0.001 shift max: 0.012 85 r_work: 0.24344 shift mean: 0.001 shift max: 0.013 86 r_work: 0.24342 shift mean: 0.001 shift max: 0.013 87 r_work: 0.24340 shift mean: 0.001 shift max: 0.013 88 r_work: 0.24337 shift mean: 0.001 shift max: 0.013 89 r_work: 0.24334 shift mean: 0.001 shift max: 0.014 90 r_work: 0.24331 shift mean: 0.001 shift max: 0.011 91 r_work: 0.24328 shift mean: 0.001 shift max: 0.015 92 r_work: 0.24326 shift mean: 0.001 shift max: 0.012 93 r_work: 0.24322 shift mean: 0.001 shift max: 0.016 94 r_work: 0.24319 shift mean: 0.001 shift max: 0.015 95 r_work: 0.24315 shift mean: 0.001 shift max: 0.016 96 r_work: 0.24312 shift mean: 0.001 shift max: 0.016 97 r_work: 0.24308 shift mean: 0.001 shift max: 0.016 98 r_work: 0.24305 shift mean: 0.001 shift max: 0.016 99 r_work: 0.24300 shift mean: 0.001 shift max: 0.018 100 r_work: 0.24298 shift mean: 0.001 shift max: 0.014 101 r_work: 0.24293 shift mean: 0.001 shift max: 0.019 102 1: Rw: 0.2429 Rf: 0.2926 Rf-Rw: 0.0497 bond: 0.008 angle: 1.45 clash: 0.7 rota: 3.24 rama: f: 96.88 o: 0.00 Z: -2.13 cb: 0.16 shift start/prev: 0.139 0.031 rws(prev): 0.667 rws: 0.667 n_fev: 102 1: Rw: 0.2429 Rf: 0.2926 Rf-Rw: 0.0497 bond: 0.008 angle: 1.45 clash: 0.7 rota: 3.24 rama: f: 96.88 o: 0.00 Z: -2.13 cb: 0.16 shift start/prev: 0.139 0.031 rws(prev): 0.667 rws: 0.444 n_fev: 102 (NEXT) r_work: 0.26773 shift mean: 0.000 shift max: 0.000 1 r_work: 0.26754 shift mean: 0.000 shift max: 0.200 2 r_work: 0.26751 shift mean: 0.000 shift max: 0.014 3 r_work: 0.26743 shift mean: 0.000 shift max: 0.031 4 r_work: 0.26743 shift mean: 0.000 shift max: 0.000 5 r_work: 0.26692 shift mean: 0.001 shift max: 0.175 6 r_work: 0.26684 shift mean: 0.000 shift max: 0.010 7 r_work: 0.26684 shift mean: 0.000 shift max: 0.000 8 r_work: 0.26654 shift mean: 0.000 shift max: 0.025 9 r_work: 0.26595 shift mean: 0.001 shift max: 0.047 10 r_work: 0.26499 shift mean: 0.002 shift max: 0.085 11 r_work: 0.26377 shift mean: 0.002 shift max: 0.122 12 r_work: 0.26290 shift mean: 0.002 shift max: 0.086 13 r_work: 0.26190 shift mean: 0.002 shift max: 0.091 14 r_work: 0.26096 shift mean: 0.002 shift max: 0.083 15 r_work: 0.26000 shift mean: 0.002 shift max: 0.080 16 r_work: 0.25865 shift mean: 0.003 shift max: 0.111 17 r_work: 0.25765 shift mean: 0.002 shift max: 0.085 18 r_work: 0.25661 shift mean: 0.003 shift max: 0.085 19 r_work: 0.25554 shift mean: 0.003 shift max: 0.088 20 r_work: 0.25459 shift mean: 0.003 shift max: 0.075 21 r_work: 0.25355 shift mean: 0.003 shift max: 0.080 22 r_work: 0.25264 shift mean: 0.003 shift max: 0.066 23 r_work: 0.25174 shift mean: 0.003 shift max: 0.063 24 r_work: 0.25085 shift mean: 0.004 shift max: 0.057 25 r_work: 0.24999 shift mean: 0.004 shift max: 0.057 26 r_work: 0.24921 shift mean: 0.004 shift max: 0.054 27 r_work: 0.24843 shift mean: 0.004 shift max: 0.056 28 r_work: 0.24774 shift mean: 0.004 shift max: 0.055 29 r_work: 0.24710 shift mean: 0.004 shift max: 0.058 30 r_work: 0.24650 shift mean: 0.004 shift max: 0.056 31 r_work: 0.24594 shift mean: 0.004 shift max: 0.055 32 r_work: 0.24546 shift mean: 0.004 shift max: 0.052 33 r_work: 0.24497 shift mean: 0.004 shift max: 0.050 34 r_work: 0.24455 shift mean: 0.004 shift max: 0.044 35 r_work: 0.24415 shift mean: 0.004 shift max: 0.042 36 r_work: 0.24381 shift mean: 0.004 shift max: 0.035 37 r_work: 0.24352 shift mean: 0.003 shift max: 0.031 38 r_work: 0.24323 shift mean: 0.004 shift max: 0.032 39 r_work: 0.24299 shift mean: 0.003 shift max: 0.030 40 r_work: 0.24277 shift mean: 0.003 shift max: 0.030 41 r_work: 0.24258 shift mean: 0.003 shift max: 0.029 42 r_work: 0.24239 shift mean: 0.003 shift max: 0.030 43 r_work: 0.24225 shift mean: 0.003 shift max: 0.027 44 r_work: 0.24208 shift mean: 0.003 shift max: 0.030 45 r_work: 0.24195 shift mean: 0.003 shift max: 0.027 46 r_work: 0.24181 shift mean: 0.003 shift max: 0.029 47 r_work: 0.24168 shift mean: 0.002 shift max: 0.026 48 r_work: 0.24154 shift mean: 0.003 shift max: 0.032 49 r_work: 0.24142 shift mean: 0.002 shift max: 0.031 50 r_work: 0.24129 shift mean: 0.002 shift max: 0.036 51 r_work: 0.24116 shift mean: 0.002 shift max: 0.036 52 r_work: 0.24103 shift mean: 0.002 shift max: 0.038 53 r_work: 0.24089 shift mean: 0.002 shift max: 0.036 54 r_work: 0.24076 shift mean: 0.002 shift max: 0.036 55 r_work: 0.24063 shift mean: 0.002 shift max: 0.034 56 r_work: 0.24051 shift mean: 0.002 shift max: 0.033 57 r_work: 0.24041 shift mean: 0.002 shift max: 0.028 58 r_work: 0.24028 shift mean: 0.002 shift max: 0.030 59 r_work: 0.24019 shift mean: 0.002 shift max: 0.027 60 r_work: 0.24008 shift mean: 0.002 shift max: 0.028 61 r_work: 0.23999 shift mean: 0.002 shift max: 0.028 62 r_work: 0.23989 shift mean: 0.002 shift max: 0.027 63 r_work: 0.23981 shift mean: 0.002 shift max: 0.025 64 r_work: 0.23973 shift mean: 0.002 shift max: 0.024 65 r_work: 0.23965 shift mean: 0.002 shift max: 0.023 66 r_work: 0.23957 shift mean: 0.002 shift max: 0.020 67 r_work: 0.23950 shift mean: 0.002 shift max: 0.020 68 r_work: 0.23943 shift mean: 0.002 shift max: 0.018 69 r_work: 0.23939 shift mean: 0.001 shift max: 0.015 70 r_work: 0.23932 shift mean: 0.002 shift max: 0.017 71 r_work: 0.23926 shift mean: 0.001 shift max: 0.014 72 r_work: 0.23922 shift mean: 0.002 shift max: 0.016 73 r_work: 0.23917 shift mean: 0.002 shift max: 0.016 74 r_work: 0.23912 shift mean: 0.002 shift max: 0.017 75 r_work: 0.23909 shift mean: 0.002 shift max: 0.016 76 r_work: 0.23904 shift mean: 0.001 shift max: 0.015 77 r_work: 0.23901 shift mean: 0.002 shift max: 0.015 78 r_work: 0.23897 shift mean: 0.001 shift max: 0.014 79 r_work: 0.23894 shift mean: 0.001 shift max: 0.013 80 r_work: 0.23891 shift mean: 0.002 shift max: 0.015 81 r_work: 0.23889 shift mean: 0.001 shift max: 0.012 82 r_work: 0.23886 shift mean: 0.002 shift max: 0.016 83 r_work: 0.23884 shift mean: 0.001 shift max: 0.013 84 r_work: 0.23881 shift mean: 0.002 shift max: 0.016 85 r_work: 0.23878 shift mean: 0.001 shift max: 0.015 86 r_work: 0.23875 shift mean: 0.001 shift max: 0.016 87 r_work: 0.23873 shift mean: 0.001 shift max: 0.016 88 r_work: 0.23870 shift mean: 0.001 shift max: 0.015 89 r_work: 0.23867 shift mean: 0.001 shift max: 0.016 90 r_work: 0.23865 shift mean: 0.001 shift max: 0.016 91 r_work: 0.23862 shift mean: 0.001 shift max: 0.015 92 r_work: 0.23858 shift mean: 0.001 shift max: 0.018 93 r_work: 0.23856 shift mean: 0.001 shift max: 0.013 94 r_work: 0.23853 shift mean: 0.001 shift max: 0.017 95 r_work: 0.23850 shift mean: 0.001 shift max: 0.014 96 r_work: 0.23846 shift mean: 0.001 shift max: 0.016 97 r_work: 0.23842 shift mean: 0.001 shift max: 0.015 98 r_work: 0.23838 shift mean: 0.001 shift max: 0.015 99 r_work: 0.23834 shift mean: 0.001 shift max: 0.015 100 r_work: 0.23831 shift mean: 0.001 shift max: 0.014 101 r_work: 0.23828 shift mean: 0.001 shift max: 0.014 102 r_work: 0.23824 shift mean: 0.001 shift max: 0.015 103 2: Rw: 0.2382 Rf: 0.2901 Rf-Rw: 0.0518 bond: 0.008 angle: 1.48 clash: 1.0 rota: 3.24 rama: f: 96.88 o: 0.00 Z: -2.49 cb: 0.16 shift start/prev: 0.166 0.034 rws(prev): 0.444 rws: 0.444 n_fev: 103 2: Rw: 0.2382 Rf: 0.2901 Rf-Rw: 0.0518 bond: 0.008 angle: 1.48 clash: 1.0 rota: 3.24 rama: f: 96.88 o: 0.00 Z: -2.49 cb: 0.16 shift start/prev: 0.166 0.034 rws(prev): 0.444 rws: 0.296 n_fev: 103 (NEXT) r_work: 0.26773 shift mean: 0.000 shift max: 0.000 1 r_work: 0.26745 shift mean: 0.000 shift max: 0.200 2 r_work: 0.26740 shift mean: 0.000 shift max: 0.014 3 r_work: 0.26725 shift mean: 0.000 shift max: 0.037 4 r_work: 0.26725 shift mean: 0.000 shift max: 0.000 5 r_work: 0.26642 shift mean: 0.001 shift max: 0.189 6 r_work: 0.26629 shift mean: 0.000 shift max: 0.011 7 r_work: 0.26629 shift mean: 0.000 shift max: 0.000 8 r_work: 0.26568 shift mean: 0.001 shift max: 0.033 9 r_work: 0.26457 shift mean: 0.002 shift max: 0.059 10 r_work: 0.26291 shift mean: 0.003 shift max: 0.097 11 r_work: 0.26125 shift mean: 0.003 shift max: 0.110 12 r_work: 0.25990 shift mean: 0.003 shift max: 0.083 13 r_work: 0.25823 shift mean: 0.003 shift max: 0.095 14 r_work: 0.25694 shift mean: 0.003 shift max: 0.074 15 r_work: 0.25560 shift mean: 0.003 shift max: 0.081 16 r_work: 0.25398 shift mean: 0.004 shift max: 0.098 17 r_work: 0.25286 shift mean: 0.003 shift max: 0.070 18 r_work: 0.25158 shift mean: 0.004 shift max: 0.082 19 r_work: 0.25047 shift mean: 0.004 shift max: 0.071 20 r_work: 0.24944 shift mean: 0.004 shift max: 0.063 21 r_work: 0.24828 shift mean: 0.005 shift max: 0.069 22 r_work: 0.24730 shift mean: 0.005 shift max: 0.054 23 r_work: 0.24639 shift mean: 0.005 shift max: 0.053 24 r_work: 0.24550 shift mean: 0.005 shift max: 0.053 25 r_work: 0.24464 shift mean: 0.005 shift max: 0.054 26 r_work: 0.24389 shift mean: 0.005 shift max: 0.051 27 r_work: 0.24312 shift mean: 0.005 shift max: 0.057 28 r_work: 0.24250 shift mean: 0.005 shift max: 0.050 29 r_work: 0.24186 shift mean: 0.005 shift max: 0.057 30 r_work: 0.24133 shift mean: 0.004 shift max: 0.047 31 r_work: 0.24082 shift mean: 0.005 shift max: 0.049 32 r_work: 0.24039 shift mean: 0.004 shift max: 0.045 33 r_work: 0.23999 shift mean: 0.004 shift max: 0.043 34 r_work: 0.23962 shift mean: 0.004 shift max: 0.040 35 r_work: 0.23932 shift mean: 0.004 shift max: 0.038 36 r_work: 0.23903 shift mean: 0.004 shift max: 0.038 37 r_work: 0.23881 shift mean: 0.004 shift max: 0.034 38 r_work: 0.23856 shift mean: 0.004 shift max: 0.037 39 r_work: 0.23835 shift mean: 0.003 shift max: 0.034 40 r_work: 0.23816 shift mean: 0.004 shift max: 0.036 41 r_work: 0.23796 shift mean: 0.003 shift max: 0.035 42 r_work: 0.23779 shift mean: 0.003 shift max: 0.034 43 r_work: 0.23762 shift mean: 0.003 shift max: 0.035 44 r_work: 0.23747 shift mean: 0.003 shift max: 0.032 45 r_work: 0.23733 shift mean: 0.003 shift max: 0.033 46 r_work: 0.23720 shift mean: 0.003 shift max: 0.032 47 r_work: 0.23708 shift mean: 0.003 shift max: 0.029 48 r_work: 0.23695 shift mean: 0.003 shift max: 0.032 49 r_work: 0.23683 shift mean: 0.003 shift max: 0.028 50 r_work: 0.23669 shift mean: 0.003 shift max: 0.035 51 r_work: 0.23657 shift mean: 0.002 shift max: 0.029 52 r_work: 0.23645 shift mean: 0.003 shift max: 0.034 53 r_work: 0.23633 shift mean: 0.002 shift max: 0.030 54 r_work: 0.23622 shift mean: 0.003 shift max: 0.032 55 r_work: 0.23610 shift mean: 0.003 shift max: 0.030 56 r_work: 0.23598 shift mean: 0.002 shift max: 0.028 57 r_work: 0.23587 shift mean: 0.003 shift max: 0.029 58 r_work: 0.23577 shift mean: 0.002 shift max: 0.023 59 r_work: 0.23567 shift mean: 0.002 shift max: 0.025 60 r_work: 0.23556 shift mean: 0.002 shift max: 0.021 61 r_work: 0.23547 shift mean: 0.002 shift max: 0.022 62 r_work: 0.23538 shift mean: 0.002 shift max: 0.023 63 r_work: 0.23529 shift mean: 0.002 shift max: 0.020 64 r_work: 0.23520 shift mean: 0.002 shift max: 0.024 65 r_work: 0.23513 shift mean: 0.002 shift max: 0.019 66 r_work: 0.23506 shift mean: 0.002 shift max: 0.023 67 r_work: 0.23499 shift mean: 0.002 shift max: 0.019 68 r_work: 0.23493 shift mean: 0.002 shift max: 0.022 69 r_work: 0.23486 shift mean: 0.002 shift max: 0.021 70 r_work: 0.23481 shift mean: 0.002 shift max: 0.021 71 r_work: 0.23476 shift mean: 0.002 shift max: 0.023 72 r_work: 0.23472 shift mean: 0.002 shift max: 0.020 73 r_work: 0.23468 shift mean: 0.002 shift max: 0.022 74 r_work: 0.23465 shift mean: 0.002 shift max: 0.021 75 r_work: 0.23462 shift mean: 0.002 shift max: 0.019 76 r_work: 0.23458 shift mean: 0.002 shift max: 0.023 77 r_work: 0.23455 shift mean: 0.001 shift max: 0.017 78 r_work: 0.23452 shift mean: 0.002 shift max: 0.021 79 r_work: 0.23449 shift mean: 0.001 shift max: 0.017 80 r_work: 0.23447 shift mean: 0.002 shift max: 0.019 81 r_work: 0.23444 shift mean: 0.002 shift max: 0.019 82 r_work: 0.23441 shift mean: 0.002 shift max: 0.018 83 r_work: 0.23438 shift mean: 0.002 shift max: 0.019 84 r_work: 0.23436 shift mean: 0.001 shift max: 0.017 85 r_work: 0.23432 shift mean: 0.001 shift max: 0.018 86 r_work: 0.23429 shift mean: 0.002 shift max: 0.019 87 r_work: 0.23426 shift mean: 0.001 shift max: 0.015 88 r_work: 0.23422 shift mean: 0.002 shift max: 0.020 89 r_work: 0.23419 shift mean: 0.001 shift max: 0.014 90 r_work: 0.23415 shift mean: 0.001 shift max: 0.018 91 r_work: 0.23412 shift mean: 0.001 shift max: 0.016 92 r_work: 0.23407 shift mean: 0.001 shift max: 0.016 93 r_work: 0.23404 shift mean: 0.001 shift max: 0.016 94 r_work: 0.23401 shift mean: 0.001 shift max: 0.014 95 r_work: 0.23397 shift mean: 0.001 shift max: 0.015 96 r_work: 0.23395 shift mean: 0.001 shift max: 0.013 97 r_work: 0.23391 shift mean: 0.001 shift max: 0.013 98 r_work: 0.23386 shift mean: 0.001 shift max: 0.014 99 r_work: 0.23382 shift mean: 0.001 shift max: 0.010 100 r_work: 0.23379 shift mean: 0.001 shift max: 0.013 101 r_work: 0.23376 shift mean: 0.001 shift max: 0.009 102 r_work: 0.23373 shift mean: 0.001 shift max: 0.012 103 3: Rw: 0.2337 Rf: 0.2876 Rf-Rw: 0.0538 bond: 0.009 angle: 1.53 clash: 1.4 rota: 3.75 rama: f: 96.88 o: 0.00 Z: -2.91 cb: 0.16 shift start/prev: 0.194 0.037 rws(prev): 0.296 rws: 0.296 n_fev: 103 3: Rw: 0.2337 Rf: 0.2876 Rf-Rw: 0.0538 bond: 0.009 angle: 1.53 clash: 1.4 rota: 3.75 rama: f: 96.88 o: 0.00 Z: -2.91 cb: 0.16 shift start/prev: 0.194 0.037 rws(prev): 0.296 rws: 0.198 n_fev: 103 (NEXT) r_work: 0.26773 shift mean: 0.000 shift max: 0.000 1 r_work: 0.26730 shift mean: 0.001 shift max: 0.200 2 r_work: 0.26723 shift mean: 0.000 shift max: 0.015 3 r_work: 0.26723 shift mean: 0.000 shift max: 0.000 4 r_work: 0.26689 shift mean: 0.000 shift max: 0.057 5 r_work: 0.26604 shift mean: 0.001 shift max: 0.128 6 r_work: 0.26573 shift mean: 0.000 shift max: 0.021 7 r_work: 0.26573 shift mean: 0.000 shift max: 0.000 8 r_work: 0.26479 shift mean: 0.001 shift max: 0.049 9 r_work: 0.26311 shift mean: 0.003 shift max: 0.066 10 r_work: 0.26080 shift mean: 0.004 shift max: 0.097 11 r_work: 0.25867 shift mean: 0.004 shift max: 0.102 12 r_work: 0.25664 shift mean: 0.004 shift max: 0.092 13 r_work: 0.25445 shift mean: 0.005 shift max: 0.097 14 r_work: 0.25278 shift mean: 0.004 shift max: 0.080 15 r_work: 0.25120 shift mean: 0.004 shift max: 0.078 16 r_work: 0.24953 shift mean: 0.005 shift max: 0.088 17 r_work: 0.24821 shift mean: 0.004 shift max: 0.072 18 r_work: 0.24687 shift mean: 0.005 shift max: 0.076 19 r_work: 0.24564 shift mean: 0.005 shift max: 0.068 20 r_work: 0.24457 shift mean: 0.005 shift max: 0.059 21 r_work: 0.24338 shift mean: 0.006 shift max: 0.070 22 r_work: 0.24240 shift mean: 0.006 shift max: 0.062 23 r_work: 0.24146 shift mean: 0.006 shift max: 0.063 24 r_work: 0.24056 shift mean: 0.006 shift max: 0.060 25 r_work: 0.23972 shift mean: 0.006 shift max: 0.058 26 r_work: 0.23904 shift mean: 0.006 shift max: 0.051 27 r_work: 0.23834 shift mean: 0.006 shift max: 0.055 28 r_work: 0.23777 shift mean: 0.006 shift max: 0.051 29 r_work: 0.23726 shift mean: 0.006 shift max: 0.052 30 r_work: 0.23674 shift mean: 0.006 shift max: 0.053 31 r_work: 0.23633 shift mean: 0.005 shift max: 0.050 32 r_work: 0.23591 shift mean: 0.005 shift max: 0.051 33 r_work: 0.23556 shift mean: 0.005 shift max: 0.046 34 r_work: 0.23521 shift mean: 0.005 shift max: 0.048 35 r_work: 0.23494 shift mean: 0.004 shift max: 0.041 36 r_work: 0.23463 shift mean: 0.005 shift max: 0.047 37 r_work: 0.23441 shift mean: 0.004 shift max: 0.037 38 r_work: 0.23415 shift mean: 0.004 shift max: 0.042 39 r_work: 0.23396 shift mean: 0.004 shift max: 0.036 40 r_work: 0.23375 shift mean: 0.004 shift max: 0.038 41 r_work: 0.23357 shift mean: 0.004 shift max: 0.036 42 r_work: 0.23340 shift mean: 0.004 shift max: 0.035 43 r_work: 0.23323 shift mean: 0.004 shift max: 0.036 44 r_work: 0.23308 shift mean: 0.003 shift max: 0.030 45 r_work: 0.23292 shift mean: 0.004 shift max: 0.034 46 r_work: 0.23279 shift mean: 0.003 shift max: 0.028 47 r_work: 0.23267 shift mean: 0.003 shift max: 0.028 48 r_work: 0.23253 shift mean: 0.004 shift max: 0.029 49 r_work: 0.23241 shift mean: 0.003 shift max: 0.026 50 r_work: 0.23228 shift mean: 0.004 shift max: 0.032 51 r_work: 0.23219 shift mean: 0.003 shift max: 0.025 52 r_work: 0.23207 shift mean: 0.003 shift max: 0.032 53 r_work: 0.23197 shift mean: 0.003 shift max: 0.026 54 r_work: 0.23185 shift mean: 0.003 shift max: 0.031 55 r_work: 0.23175 shift mean: 0.003 shift max: 0.031 56 r_work: 0.23167 shift mean: 0.003 shift max: 0.027 57 r_work: 0.23154 shift mean: 0.003 shift max: 0.035 58 r_work: 0.23147 shift mean: 0.002 shift max: 0.026 59 r_work: 0.23137 shift mean: 0.003 shift max: 0.030 60 r_work: 0.23128 shift mean: 0.003 shift max: 0.033 61 r_work: 0.23121 shift mean: 0.002 shift max: 0.025 62 r_work: 0.23113 shift mean: 0.003 shift max: 0.035 63 r_work: 0.23107 shift mean: 0.002 shift max: 0.022 64 r_work: 0.23101 shift mean: 0.002 shift max: 0.028 65 r_work: 0.23094 shift mean: 0.002 shift max: 0.029 66 r_work: 0.23088 shift mean: 0.002 shift max: 0.026 67 r_work: 0.23082 shift mean: 0.003 shift max: 0.030 68 r_work: 0.23077 shift mean: 0.002 shift max: 0.024 69 r_work: 0.23074 shift mean: 0.002 shift max: 0.026 70 r_work: 0.23069 shift mean: 0.002 shift max: 0.024 71 r_work: 0.23064 shift mean: 0.002 shift max: 0.022 72 r_work: 0.23058 shift mean: 0.002 shift max: 0.025 73 r_work: 0.23055 shift mean: 0.002 shift max: 0.019 74 r_work: 0.23051 shift mean: 0.002 shift max: 0.022 75 r_work: 0.23047 shift mean: 0.002 shift max: 0.018 76 r_work: 0.23042 shift mean: 0.002 shift max: 0.020 77 r_work: 0.23038 shift mean: 0.002 shift max: 0.016 78 r_work: 0.23033 shift mean: 0.002 shift max: 0.017 79 r_work: 0.23029 shift mean: 0.002 shift max: 0.016 80 r_work: 0.23024 shift mean: 0.002 shift max: 0.014 81 r_work: 0.23019 shift mean: 0.002 shift max: 0.016 82 r_work: 0.23015 shift mean: 0.002 shift max: 0.014 83 r_work: 0.23011 shift mean: 0.002 shift max: 0.014 84 r_work: 0.23006 shift mean: 0.002 shift max: 0.015 85 r_work: 0.23003 shift mean: 0.001 shift max: 0.012 86 r_work: 0.22998 shift mean: 0.002 shift max: 0.016 87 r_work: 0.22995 shift mean: 0.001 shift max: 0.012 88 r_work: 0.22991 shift mean: 0.002 shift max: 0.014 89 r_work: 0.22987 shift mean: 0.002 shift max: 0.012 90 r_work: 0.22983 shift mean: 0.002 shift max: 0.013 91 r_work: 0.22980 shift mean: 0.002 shift max: 0.013 92 r_work: 0.22976 shift mean: 0.002 shift max: 0.012 93 r_work: 0.22972 shift mean: 0.002 shift max: 0.013 94 r_work: 0.22968 shift mean: 0.002 shift max: 0.013 95 r_work: 0.22964 shift mean: 0.001 shift max: 0.011 96 r_work: 0.22961 shift mean: 0.002 shift max: 0.014 97 r_work: 0.22959 shift mean: 0.001 shift max: 0.010 98 r_work: 0.22957 shift mean: 0.002 shift max: 0.013 99 r_work: 0.22954 shift mean: 0.001 shift max: 0.011 100 r_work: 0.22952 shift mean: 0.001 shift max: 0.013 101 r_work: 0.22950 shift mean: 0.001 shift max: 0.012 102 r_work: 0.22948 shift mean: 0.001 shift max: 0.012 103 4: Rw: 0.2295 Rf: 0.2853 Rf-Rw: 0.0558 bond: 0.009 angle: 1.61 clash: 2.5 rota: 3.75 rama: f: 96.09 o: 0.00 Z: -3.30 cb: 0.32 shift start/prev: 0.224 0.040 rws(prev): 0.198 rws: 0.198 n_fev: 103 4: Rw: 0.2295 Rf: 0.2853 Rf-Rw: 0.0558 bond: 0.009 angle: 1.61 clash: 2.5 rota: 3.75 rama: f: 96.09 o: 0.00 Z: -3.30 cb: 0.32 shift start/prev: 0.224 0.040 rws(prev): 0.198 rws: 0.132 n_fev: 103 (NEXT) r_work: 0.26773 shift mean: 0.000 shift max: 0.000 1 r_work: 0.26709 shift mean: 0.001 shift max: 0.200 2 r_work: 0.26697 shift mean: 0.000 shift max: 0.016 3 r_work: 0.26697 shift mean: 0.000 shift max: 0.000 4 r_work: 0.26584 shift mean: 0.001 shift max: 0.124 5 r_work: 0.26515 shift mean: 0.001 shift max: 0.060 6 r_work: 0.26435 shift mean: 0.001 shift max: 0.048 7 r_work: 0.26252 shift mean: 0.003 shift max: 0.076 8 r_work: 0.25955 shift mean: 0.005 shift max: 0.129 9 r_work: 0.25682 shift mean: 0.005 shift max: 0.110 10 r_work: 0.25447 shift mean: 0.005 shift max: 0.092 11 r_work: 0.25171 shift mean: 0.006 shift max: 0.109 12 r_work: 0.24972 shift mean: 0.005 shift max: 0.071 13 r_work: 0.24782 shift mean: 0.006 shift max: 0.073 14 r_work: 0.24603 shift mean: 0.006 shift max: 0.075 15 r_work: 0.24457 shift mean: 0.006 shift max: 0.063 16 r_work: 0.24307 shift mean: 0.007 shift max: 0.069 17 r_work: 0.24172 shift mean: 0.006 shift max: 0.067 18 r_work: 0.24050 shift mean: 0.007 shift max: 0.069 19 r_work: 0.23933 shift mean: 0.007 shift max: 0.074 20 r_work: 0.23833 shift mean: 0.007 shift max: 0.069 21 r_work: 0.23731 shift mean: 0.008 shift max: 0.073 22 r_work: 0.23645 shift mean: 0.007 shift max: 0.066 23 r_work: 0.23566 shift mean: 0.007 shift max: 0.068 24 r_work: 0.23496 shift mean: 0.007 shift max: 0.065 25 r_work: 0.23430 shift mean: 0.007 shift max: 0.067 26 r_work: 0.23376 shift mean: 0.007 shift max: 0.061 27 r_work: 0.23323 shift mean: 0.007 shift max: 0.062 28 r_work: 0.23278 shift mean: 0.006 shift max: 0.058 29 r_work: 0.23238 shift mean: 0.006 shift max: 0.054 30 r_work: 0.23196 shift mean: 0.006 shift max: 0.055 31 r_work: 0.23163 shift mean: 0.005 shift max: 0.049 32 r_work: 0.23129 shift mean: 0.006 shift max: 0.049 33 r_work: 0.23101 shift mean: 0.005 shift max: 0.045 34 r_work: 0.23072 shift mean: 0.005 shift max: 0.044 35 r_work: 0.23049 shift mean: 0.005 shift max: 0.039 36 r_work: 0.23024 shift mean: 0.005 shift max: 0.040 37 r_work: 0.23006 shift mean: 0.004 shift max: 0.034 38 r_work: 0.22986 shift mean: 0.005 shift max: 0.034 39 r_work: 0.22968 shift mean: 0.004 shift max: 0.030 40 r_work: 0.22952 shift mean: 0.004 shift max: 0.031 41 r_work: 0.22938 shift mean: 0.004 shift max: 0.030 42 r_work: 0.22922 shift mean: 0.004 shift max: 0.034 43 r_work: 0.22908 shift mean: 0.004 shift max: 0.032 44 r_work: 0.22895 shift mean: 0.004 shift max: 0.035 45 r_work: 0.22881 shift mean: 0.004 shift max: 0.037 46 r_work: 0.22868 shift mean: 0.004 shift max: 0.035 47 r_work: 0.22857 shift mean: 0.004 shift max: 0.039 48 r_work: 0.22845 shift mean: 0.004 shift max: 0.036 49 r_work: 0.22833 shift mean: 0.004 shift max: 0.040 50 r_work: 0.22822 shift mean: 0.004 shift max: 0.038 51 r_work: 0.22811 shift mean: 0.004 shift max: 0.039 52 r_work: 0.22800 shift mean: 0.004 shift max: 0.039 53 r_work: 0.22790 shift mean: 0.003 shift max: 0.037 54 r_work: 0.22779 shift mean: 0.004 shift max: 0.038 55 r_work: 0.22768 shift mean: 0.003 shift max: 0.035 56 r_work: 0.22758 shift mean: 0.003 shift max: 0.035 57 r_work: 0.22749 shift mean: 0.003 shift max: 0.033 58 r_work: 0.22740 shift mean: 0.003 shift max: 0.033 59 r_work: 0.22731 shift mean: 0.003 shift max: 0.030 60 r_work: 0.22722 shift mean: 0.003 shift max: 0.029 61 r_work: 0.22715 shift mean: 0.003 shift max: 0.027 62 r_work: 0.22707 shift mean: 0.003 shift max: 0.025 63 r_work: 0.22698 shift mean: 0.003 shift max: 0.024 64 r_work: 0.22690 shift mean: 0.003 shift max: 0.024 65 r_work: 0.22684 shift mean: 0.003 shift max: 0.024 66 r_work: 0.22677 shift mean: 0.003 shift max: 0.024 67 r_work: 0.22671 shift mean: 0.003 shift max: 0.024 68 r_work: 0.22666 shift mean: 0.002 shift max: 0.022 69 r_work: 0.22659 shift mean: 0.003 shift max: 0.023 70 r_work: 0.22653 shift mean: 0.002 shift max: 0.021 71 r_work: 0.22647 shift mean: 0.002 shift max: 0.021 72 r_work: 0.22641 shift mean: 0.002 shift max: 0.019 73 r_work: 0.22637 shift mean: 0.002 shift max: 0.020 74 r_work: 0.22632 shift mean: 0.002 shift max: 0.018 75 r_work: 0.22627 shift mean: 0.002 shift max: 0.019 76 r_work: 0.22622 shift mean: 0.002 shift max: 0.017 77 r_work: 0.22619 shift mean: 0.002 shift max: 0.018 78 r_work: 0.22615 shift mean: 0.002 shift max: 0.016 79 r_work: 0.22610 shift mean: 0.002 shift max: 0.017 80 r_work: 0.22607 shift mean: 0.002 shift max: 0.015 81 r_work: 0.22604 shift mean: 0.002 shift max: 0.015 82 r_work: 0.22600 shift mean: 0.002 shift max: 0.014 83 r_work: 0.22597 shift mean: 0.002 shift max: 0.014 84 r_work: 0.22594 shift mean: 0.002 shift max: 0.012 85 r_work: 0.22591 shift mean: 0.002 shift max: 0.013 86 r_work: 0.22589 shift mean: 0.002 shift max: 0.011 87 r_work: 0.22587 shift mean: 0.002 shift max: 0.012 88 r_work: 0.22584 shift mean: 0.002 shift max: 0.010 89 r_work: 0.22582 shift mean: 0.002 shift max: 0.012 90 r_work: 0.22580 shift mean: 0.002 shift max: 0.011 91 r_work: 0.22579 shift mean: 0.002 shift max: 0.012 92 r_work: 0.22577 shift mean: 0.001 shift max: 0.011 93 r_work: 0.22574 shift mean: 0.002 shift max: 0.013 94 r_work: 0.22573 shift mean: 0.001 shift max: 0.011 95 r_work: 0.22571 shift mean: 0.002 shift max: 0.014 96 r_work: 0.22569 shift mean: 0.001 shift max: 0.012 97 r_work: 0.22566 shift mean: 0.002 shift max: 0.015 98 r_work: 0.22564 shift mean: 0.001 shift max: 0.012 99 r_work: 0.22562 shift mean: 0.002 shift max: 0.015 100 r_work: 0.22560 shift mean: 0.001 shift max: 0.013 101 r_work: 0.22557 shift mean: 0.002 shift max: 0.015 102 5: Rw: 0.2256 Rf: 0.2830 Rf-Rw: 0.0575 bond: 0.010 angle: 1.72 clash: 3.7 rota: 4.10 rama: f: 94.69 o: 0.00 Z: -3.91 cb: 0.32 shift start/prev: 0.256 0.043 rws(prev): 0.132 rws: 0.132 n_fev: 102 5: Rw: 0.2256 Rf: 0.2830 Rf-Rw: 0.0575 bond: 0.010 angle: 1.72 clash: 3.7 rota: 4.10 rama: f: 94.69 o: 0.00 Z: -3.91 cb: 0.32 shift start/prev: 0.256 0.043 rws(prev): 0.132 rws: 0.198 n_fev: 102 (NEXT) Flip happened. Stopping weight search. Best Rfree from above: 0.2853 Best restraints scale: 0.198 Best Rwork, Rfree (at refinement start): 0.2307 0.2860 At refinement start Rw: 0.2307 Rf: 0.2860 Rf-Rw: 0.0553 bond: 0.009 angle: 1.61 clash: 2.5 rota: 3.75 rama: f: 96.09 o: 0.00 Z: -3.30 cb: 0.32 shift start/prev: 0.224 0.043 Refinement: r_work: 0.23071 shift mean: 0.000 shift max: 0.000 1 r_work: 0.23009 shift mean: 0.001 shift max: 0.024 2 r_work: 0.23009 shift mean: 0.000 shift max: 0.000 3 r_work: 0.23012 shift mean: 0.000 shift max: 0.004 4 r_work: 0.23012 shift mean: 0.000 shift max: 0.004 5 r_work: 0.23009 shift mean: 0.000 shift max: 0.004 6 r_work: 0.23004 shift mean: 0.000 shift max: 0.004 7 r_work: 0.22996 shift mean: 0.000 shift max: 0.004 8 r_work: 0.22987 shift mean: 0.000 shift max: 0.005 9 r_work: 0.22977 shift mean: 0.000 shift max: 0.006 10 r_work: 0.22964 shift mean: 0.001 shift max: 0.007 11 r_work: 0.22948 shift mean: 0.001 shift max: 0.010 12 r_work: 0.22922 shift mean: 0.001 shift max: 0.016 13 r_work: 0.22899 shift mean: 0.001 shift max: 0.015 14 r_work: 0.22880 shift mean: 0.001 shift max: 0.016 15 r_work: 0.22857 shift mean: 0.001 shift max: 0.018 16 r_work: 0.22840 shift mean: 0.001 shift max: 0.017 17 r_work: 0.22822 shift mean: 0.001 shift max: 0.020 18 r_work: 0.22807 shift mean: 0.001 shift max: 0.019 19 r_work: 0.22790 shift mean: 0.002 shift max: 0.021 20 r_work: 0.22776 shift mean: 0.002 shift max: 0.022 21 r_work: 0.22764 shift mean: 0.002 shift max: 0.023 22 r_work: 0.22754 shift mean: 0.002 shift max: 0.023 23 r_work: 0.22743 shift mean: 0.002 shift max: 0.022 24 r_work: 0.22736 shift mean: 0.002 shift max: 0.023 25 r_work: 0.22729 shift mean: 0.002 shift max: 0.021 26 r_work: 0.22722 shift mean: 0.002 shift max: 0.021 27 r_work: 0.22715 shift mean: 0.002 shift max: 0.019 28 r_work: 0.22710 shift mean: 0.002 shift max: 0.019 29 r_work: 0.22706 shift mean: 0.002 shift max: 0.017 30 r_work: 0.22700 shift mean: 0.002 shift max: 0.020 31 r_work: 0.22695 shift mean: 0.002 shift max: 0.018 32 r_work: 0.22690 shift mean: 0.002 shift max: 0.021 33 r_work: 0.22684 shift mean: 0.002 shift max: 0.019 34 r_work: 0.22680 shift mean: 0.002 shift max: 0.022 35 r_work: 0.22675 shift mean: 0.002 shift max: 0.020 36 r_work: 0.22670 shift mean: 0.002 shift max: 0.023 37 r_work: 0.22666 shift mean: 0.002 shift max: 0.020 38 r_work: 0.22661 shift mean: 0.002 shift max: 0.023 39 r_work: 0.22657 shift mean: 0.002 shift max: 0.019 40 r_work: 0.22651 shift mean: 0.002 shift max: 0.022 41 r_work: 0.22648 shift mean: 0.002 shift max: 0.019 42 r_work: 0.22643 shift mean: 0.002 shift max: 0.021 43 r_work: 0.22640 shift mean: 0.002 shift max: 0.018 44 r_work: 0.22636 shift mean: 0.002 shift max: 0.020 45 r_work: 0.22633 shift mean: 0.001 shift max: 0.018 46 r_work: 0.22630 shift mean: 0.002 shift max: 0.021 47 r_work: 0.22627 shift mean: 0.001 shift max: 0.018 48 r_work: 0.22624 shift mean: 0.002 shift max: 0.021 49 r_work: 0.22622 shift mean: 0.001 shift max: 0.018 50 r_work: 0.22618 shift mean: 0.002 shift max: 0.025 51 r_work: 0.22615 shift mean: 0.001 shift max: 0.019 52 0: Rw: 0.2262 Rf: 0.2822 Rf-Rw: 0.0561 bond: 0.009 angle: 1.70 clash: 3.5 rota: 3.92 rama: f: 95.31 o: 0.16 Z: -3.70 cb: 0.48 shift start/prev: 0.269 0.059 n_fev: 52 r_work: 0.22615 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22607 shift mean: 0.001 shift max: 0.022 2 r_work: 0.22607 shift mean: 0.000 shift max: 0.000 3 r_work: 0.22607 shift mean: 0.000 shift max: 0.003 4 r_work: 0.22608 shift mean: 0.000 shift max: 0.003 5 r_work: 0.22608 shift mean: 0.000 shift max: 0.002 6 r_work: 0.22608 shift mean: 0.000 shift max: 0.002 7 r_work: 0.22609 shift mean: 0.000 shift max: 0.002 8 r_work: 0.22608 shift mean: 0.000 shift max: 0.002 9 r_work: 0.22608 shift mean: 0.000 shift max: 0.002 10 r_work: 0.22607 shift mean: 0.000 shift max: 0.001 11 r_work: 0.22607 shift mean: 0.000 shift max: 0.001 12 r_work: 0.22606 shift mean: 0.000 shift max: 0.001 13 r_work: 0.22605 shift mean: 0.000 shift max: 0.002 14 r_work: 0.22603 shift mean: 0.000 shift max: 0.003 15 r_work: 0.22602 shift mean: 0.001 shift max: 0.004 16 r_work: 0.22597 shift mean: 0.001 shift max: 0.007 17 r_work: 0.22593 shift mean: 0.001 shift max: 0.007 18 r_work: 0.22591 shift mean: 0.001 shift max: 0.006 19 r_work: 0.22588 shift mean: 0.001 shift max: 0.007 20 r_work: 0.22586 shift mean: 0.001 shift max: 0.007 21 r_work: 0.22585 shift mean: 0.001 shift max: 0.007 22 r_work: 0.22583 shift mean: 0.001 shift max: 0.008 23 r_work: 0.22582 shift mean: 0.001 shift max: 0.009 24 r_work: 0.22580 shift mean: 0.001 shift max: 0.010 25 r_work: 0.22579 shift mean: 0.001 shift max: 0.012 26 r_work: 0.22577 shift mean: 0.001 shift max: 0.012 27 r_work: 0.22575 shift mean: 0.001 shift max: 0.014 28 r_work: 0.22574 shift mean: 0.001 shift max: 0.015 29 r_work: 0.22573 shift mean: 0.001 shift max: 0.016 30 r_work: 0.22572 shift mean: 0.001 shift max: 0.018 31 r_work: 0.22571 shift mean: 0.001 shift max: 0.019 32 r_work: 0.22570 shift mean: 0.001 shift max: 0.020 33 r_work: 0.22569 shift mean: 0.002 shift max: 0.023 34 r_work: 0.22567 shift mean: 0.002 shift max: 0.023 35 r_work: 0.22566 shift mean: 0.002 shift max: 0.025 36 r_work: 0.22566 shift mean: 0.002 shift max: 0.025 37 r_work: 0.22566 shift mean: 0.002 shift max: 0.027 38 r_work: 0.22567 shift mean: 0.002 shift max: 0.025 39 r_work: 0.22567 shift mean: 0.002 shift max: 0.027 40 r_work: 0.22569 shift mean: 0.002 shift max: 0.024 41 r_work: 0.22571 shift mean: 0.002 shift max: 0.025 42 r_work: 0.22574 shift mean: 0.001 shift max: 0.020 43 r_work: 0.22577 shift mean: 0.002 shift max: 0.021 44 r_work: 0.22580 shift mean: 0.001 shift max: 0.016 45 r_work: 0.22584 shift mean: 0.001 shift max: 0.017 46 r_work: 0.22588 shift mean: 0.001 shift max: 0.014 47 r_work: 0.22591 shift mean: 0.001 shift max: 0.015 48 r_work: 0.22593 shift mean: 0.001 shift max: 0.013 49 r_work: 0.22595 shift mean: 0.001 shift max: 0.016 50 r_work: 0.22596 shift mean: 0.001 shift max: 0.013 51 r_work: 0.22597 shift mean: 0.001 shift max: 0.016 52 1: Rw: 0.2260 Rf: 0.2815 Rf-Rw: 0.0556 bond: 0.009 angle: 1.69 clash: 2.4 rota: 3.92 rama: f: 95.78 o: 0.00 Z: -3.62 cb: 0.64 shift start/prev: 0.282 0.038 n_fev: 52 r_work: 0.22597 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22592 shift mean: 0.000 shift max: 0.007 2 r_work: 0.22592 shift mean: 0.000 shift max: 0.000 3 r_work: 0.22593 shift mean: 0.000 shift max: 0.001 4 r_work: 0.22593 shift mean: 0.000 shift max: 0.001 5 r_work: 0.22592 shift mean: 0.000 shift max: 0.001 6 r_work: 0.22592 shift mean: 0.000 shift max: 0.001 7 r_work: 0.22591 shift mean: 0.000 shift max: 0.001 8 r_work: 0.22591 shift mean: 0.000 shift max: 0.001 9 r_work: 0.22590 shift mean: 0.000 shift max: 0.001 10 r_work: 0.22588 shift mean: 0.000 shift max: 0.002 11 r_work: 0.22587 shift mean: 0.000 shift max: 0.002 12 r_work: 0.22586 shift mean: 0.000 shift max: 0.003 13 r_work: 0.22583 shift mean: 0.000 shift max: 0.004 14 r_work: 0.22579 shift mean: 0.000 shift max: 0.007 15 r_work: 0.22572 shift mean: 0.001 shift max: 0.011 16 r_work: 0.22564 shift mean: 0.001 shift max: 0.012 17 r_work: 0.22559 shift mean: 0.001 shift max: 0.009 18 r_work: 0.22554 shift mean: 0.001 shift max: 0.009 19 r_work: 0.22549 shift mean: 0.001 shift max: 0.009 20 r_work: 0.22545 shift mean: 0.001 shift max: 0.009 21 r_work: 0.22541 shift mean: 0.001 shift max: 0.010 22 r_work: 0.22536 shift mean: 0.001 shift max: 0.011 23 r_work: 0.22533 shift mean: 0.001 shift max: 0.011 24 r_work: 0.22529 shift mean: 0.001 shift max: 0.014 25 r_work: 0.22525 shift mean: 0.001 shift max: 0.014 26 r_work: 0.22521 shift mean: 0.001 shift max: 0.017 27 r_work: 0.22519 shift mean: 0.001 shift max: 0.015 28 r_work: 0.22517 shift mean: 0.001 shift max: 0.018 29 r_work: 0.22516 shift mean: 0.001 shift max: 0.016 30 r_work: 0.22514 shift mean: 0.001 shift max: 0.018 31 r_work: 0.22514 shift mean: 0.001 shift max: 0.016 32 r_work: 0.22513 shift mean: 0.001 shift max: 0.018 33 r_work: 0.22513 shift mean: 0.001 shift max: 0.016 34 r_work: 0.22513 shift mean: 0.001 shift max: 0.019 35 r_work: 0.22514 shift mean: 0.001 shift max: 0.015 36 r_work: 0.22515 shift mean: 0.001 shift max: 0.019 37 r_work: 0.22515 shift mean: 0.001 shift max: 0.014 38 r_work: 0.22516 shift mean: 0.001 shift max: 0.018 39 r_work: 0.22516 shift mean: 0.001 shift max: 0.013 40 r_work: 0.22516 shift mean: 0.001 shift max: 0.015 41 r_work: 0.22516 shift mean: 0.001 shift max: 0.012 42 r_work: 0.22516 shift mean: 0.001 shift max: 0.012 43 r_work: 0.22516 shift mean: 0.001 shift max: 0.010 44 r_work: 0.22516 shift mean: 0.001 shift max: 0.011 45 r_work: 0.22515 shift mean: 0.000 shift max: 0.008 46 r_work: 0.22515 shift mean: 0.001 shift max: 0.010 47 r_work: 0.22514 shift mean: 0.001 shift max: 0.008 48 r_work: 0.22513 shift mean: 0.001 shift max: 0.011 49 r_work: 0.22512 shift mean: 0.001 shift max: 0.009 50 r_work: 0.22510 shift mean: 0.001 shift max: 0.015 51 r_work: 0.22508 shift mean: 0.001 shift max: 0.012 52 2: Rw: 0.2251 Rf: 0.2812 Rf-Rw: 0.0561 bond: 0.010 angle: 1.71 clash: 3.4 rota: 4.27 rama: f: 95.16 o: 0.16 Z: -3.77 cb: 0.64 shift start/prev: 0.296 0.022 n_fev: 52 r_work: 0.22508 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22508 shift mean: 0.000 shift max: 0.006 2 r_work: 0.22508 shift mean: 0.000 shift max: 0.000 3 r_work: 0.22508 shift mean: 0.000 shift max: 0.001 4 r_work: 0.22508 shift mean: 0.000 shift max: 0.001 5 r_work: 0.22508 shift mean: 0.000 shift max: 0.001 6 r_work: 0.22508 shift mean: 0.000 shift max: 0.001 7 r_work: 0.22508 shift mean: 0.000 shift max: 0.001 8 r_work: 0.22508 shift mean: 0.000 shift max: 0.001 9 r_work: 0.22507 shift mean: 0.000 shift max: 0.001 10 r_work: 0.22507 shift mean: 0.000 shift max: 0.001 11 r_work: 0.22507 shift mean: 0.000 shift max: 0.001 12 r_work: 0.22506 shift mean: 0.000 shift max: 0.002 13 r_work: 0.22506 shift mean: 0.000 shift max: 0.003 14 r_work: 0.22507 shift mean: 0.000 shift max: 0.004 15 r_work: 0.22506 shift mean: 0.000 shift max: 0.004 16 r_work: 0.22506 shift mean: 0.000 shift max: 0.003 17 r_work: 0.22506 shift mean: 0.000 shift max: 0.003 18 r_work: 0.22505 shift mean: 0.000 shift max: 0.003 19 r_work: 0.22505 shift mean: 0.000 shift max: 0.003 20 r_work: 0.22504 shift mean: 0.000 shift max: 0.003 21 r_work: 0.22504 shift mean: 0.000 shift max: 0.004 22 r_work: 0.22503 shift mean: 0.000 shift max: 0.005 23 r_work: 0.22503 shift mean: 0.000 shift max: 0.006 24 r_work: 0.22502 shift mean: 0.000 shift max: 0.006 25 r_work: 0.22501 shift mean: 0.001 shift max: 0.008 26 r_work: 0.22499 shift mean: 0.001 shift max: 0.008 27 r_work: 0.22498 shift mean: 0.001 shift max: 0.009 28 r_work: 0.22497 shift mean: 0.001 shift max: 0.009 29 r_work: 0.22496 shift mean: 0.001 shift max: 0.010 30 r_work: 0.22495 shift mean: 0.001 shift max: 0.010 31 r_work: 0.22494 shift mean: 0.001 shift max: 0.011 32 r_work: 0.22493 shift mean: 0.001 shift max: 0.011 33 r_work: 0.22492 shift mean: 0.001 shift max: 0.014 34 r_work: 0.22492 shift mean: 0.001 shift max: 0.013 35 r_work: 0.22493 shift mean: 0.001 shift max: 0.017 36 r_work: 0.22493 shift mean: 0.001 shift max: 0.016 37 r_work: 0.22495 shift mean: 0.001 shift max: 0.021 38 r_work: 0.22496 shift mean: 0.001 shift max: 0.017 39 r_work: 0.22499 shift mean: 0.001 shift max: 0.022 40 r_work: 0.22502 shift mean: 0.001 shift max: 0.017 41 r_work: 0.22505 shift mean: 0.001 shift max: 0.020 42 r_work: 0.22508 shift mean: 0.001 shift max: 0.015 43 r_work: 0.22510 shift mean: 0.001 shift max: 0.016 44 r_work: 0.22512 shift mean: 0.001 shift max: 0.012 45 r_work: 0.22515 shift mean: 0.001 shift max: 0.013 46 r_work: 0.22516 shift mean: 0.001 shift max: 0.010 47 r_work: 0.22518 shift mean: 0.001 shift max: 0.011 48 r_work: 0.22520 shift mean: 0.001 shift max: 0.009 49 r_work: 0.22521 shift mean: 0.001 shift max: 0.011 50 r_work: 0.22522 shift mean: 0.001 shift max: 0.009 51 r_work: 0.22522 shift mean: 0.001 shift max: 0.014 52 3: Rw: 0.2252 Rf: 0.2813 Rf-Rw: 0.0561 bond: 0.010 angle: 1.70 clash: 2.6 rota: 4.10 rama: f: 95.62 o: 0.00 Z: -3.69 cb: 0.64 shift start/prev: 0.303 0.022 n_fev: 52 r_work: 0.22522 shift mean: 0.000 shift max: 0.000 1 r_work: 0.22519 shift mean: 0.000 shift max: 0.005 2 r_work: 0.22519 shift mean: 0.000 shift max: 0.000 3 r_work: 0.22520 shift mean: 0.000 shift max: 0.001 4 r_work: 0.22520 shift mean: 0.000 shift max: 0.001 5 r_work: 0.22520 shift mean: 0.000 shift max: 0.001 6 r_work: 0.22520 shift mean: 0.000 shift max: 0.001 7 r_work: 0.22519 shift mean: 0.000 shift max: 0.000 8 r_work: 0.22519 shift mean: 0.000 shift max: 0.001 9 r_work: 0.22518 shift mean: 0.000 shift max: 0.001 10 r_work: 0.22518 shift mean: 0.000 shift max: 0.001 11 r_work: 0.22517 shift mean: 0.000 shift max: 0.001 12 r_work: 0.22516 shift mean: 0.000 shift max: 0.001 13 r_work: 0.22514 shift mean: 0.000 shift max: 0.002 14 r_work: 0.22511 shift mean: 0.000 shift max: 0.003 15 r_work: 0.22507 shift mean: 0.000 shift max: 0.005 16 r_work: 0.22504 shift mean: 0.000 shift max: 0.005 17 r_work: 0.22501 shift mean: 0.000 shift max: 0.004 18 r_work: 0.22499 shift mean: 0.000 shift max: 0.004 19 r_work: 0.22497 shift mean: 0.000 shift max: 0.004 20 r_work: 0.22495 shift mean: 0.000 shift max: 0.004 21 r_work: 0.22493 shift mean: 0.000 shift max: 0.004 22 r_work: 0.22490 shift mean: 0.000 shift max: 0.006 23 r_work: 0.22488 shift mean: 0.000 shift max: 0.005 24 r_work: 0.22487 shift mean: 0.001 shift max: 0.007 25 r_work: 0.22484 shift mean: 0.001 shift max: 0.007 26 r_work: 0.22483 shift mean: 0.001 shift max: 0.008 27 r_work: 0.22482 shift mean: 0.001 shift max: 0.008 28 r_work: 0.22480 shift mean: 0.001 shift max: 0.008 29 r_work: 0.22479 shift mean: 0.000 shift max: 0.008 30 r_work: 0.22479 shift mean: 0.001 shift max: 0.009 31 r_work: 0.22479 shift mean: 0.000 shift max: 0.008 32 r_work: 0.22479 shift mean: 0.001 shift max: 0.009 33 r_work: 0.22478 shift mean: 0.000 shift max: 0.008 34 r_work: 0.22479 shift mean: 0.001 shift max: 0.009 35 r_work: 0.22479 shift mean: 0.000 shift max: 0.009 36 r_work: 0.22479 shift mean: 0.001 shift max: 0.011 37 r_work: 0.22480 shift mean: 0.001 shift max: 0.010 38 r_work: 0.22480 shift mean: 0.001 shift max: 0.012 39 r_work: 0.22481 shift mean: 0.000 shift max: 0.010 40 r_work: 0.22481 shift mean: 0.001 shift max: 0.012 41 r_work: 0.22482 shift mean: 0.000 shift max: 0.009 42 r_work: 0.22482 shift mean: 0.000 shift max: 0.011 43 r_work: 0.22482 shift mean: 0.000 shift max: 0.008 44 r_work: 0.22481 shift mean: 0.000 shift max: 0.009 45 r_work: 0.22482 shift mean: 0.000 shift max: 0.008 46 r_work: 0.22482 shift mean: 0.000 shift max: 0.010 47 r_work: 0.22482 shift mean: 0.000 shift max: 0.008 48 r_work: 0.22482 shift mean: 0.000 shift max: 0.011 49 r_work: 0.22481 shift mean: 0.000 shift max: 0.009 50 r_work: 0.22480 shift mean: 0.000 shift max: 0.013 51 r_work: 0.22479 shift mean: 0.000 shift max: 0.011 52 4: Rw: 0.2248 Rf: 0.2812 Rf-Rw: 0.0564 bond: 0.010 angle: 1.71 clash: 2.9 rota: 4.10 rama: f: 94.84 o: 0.16 Z: -3.76 cb: 0.64 shift start/prev: 0.311 0.013 n_fev: 52 At refinement end: Rw: 0.2248 Rf: 0.2812 Rf-Rw: 0.0564 bond: 0.010 angle: 1.71 clash: 2.9 rota: 4.10 rama: f: 94.84 o: 0.16 Z: -3.76 cb: 0.64 shift start/prev: 0.311 0.013 Best Rwork, Rfree (after refinement): 0.2248 0.2812 See 2pej_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 2150.53 seconds wall clock time: 30 minutes 28.25 seconds (1828.25 seconds total) /net/cci-gpu-00/raid1/scratch1/pavel/phenix/conda_base/lib/python3.8/site-packages/ase/__init__.py:21: DeprecationWarning: distutils Version classes are deprecated. Use packaging.version instead. if LooseVersion(np.__version__) < '1.9': /net/cci-gpu-00/raid1/scratch1/pavel/phenix/conda_base/lib/python3.8/site-packages/setuptools/_distutils/version.py:346: DeprecationWarning: distutils Version classes are deprecated. Use packaging.version instead. other = LooseVersion(other)