Starting qr.refine on Mon May 20 23:50:34 2024 by afonine =============================================================================== Processing files: ------------------------------------------------------------------------------- Found miller_array, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/3fm7/3fm7.mtz Found model, /net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/3fm7.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 { miller_array { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/3fm7/3fm7.mtz" } default_miller_array = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/original/3fm7/3fm7.mtz" model { file = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/3fm7.pdb" } default_model = "/net/cci-gpu-00/raid1/scratch1/pavel/pairs_cp/qrefine_optimized/3fm7.pdb" } 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)=0.4607 0.4649 0.4223 n_refl.: 8745 re-set all scales: r(all,work,free)=0.4607 0.4649 0.4223 n_refl.: 8745 remove outliers: r(all,work,free)=0.4602 0.4646 0.4197 n_refl.: 8739 bulk-solvent and scaling: r(all,work,free)=0.2819 0.2792 0.3073 n_refl.: 8739 remove outliers: r(all,work,free)=0.2814 0.2786 0.3073 n_refl.: 8738 Resolution Compl Nwork Nfree R_work kiso kani kmask 35.652-15.490 95.15 88 10 0.3720 1403.453 1260.715 2.021 1.036 0.331 15.490-12.512 99.00 88 11 0.1997 1238.392 1193.482 1.955 1.033 0.300 12.419-9.967 99.48 175 15 0.1767 1404.322 1379.046 2.024 1.031 0.290 9.933-7.985 99.73 337 34 0.1878 1054.382 1022.735 2.008 1.024 0.260 7.976-6.403 100.00 631 64 0.2866 580.181 540.777 1.888 1.014 0.240 6.399-5.132 99.93 1234 135 0.2788 549.980 516.469 1.791 0.997 0.190 5.129-4.115 99.81 2357 259 0.2568 532.335 516.093 1.889 0.971 0.130 4.114-3.501 98.83 2959 341 0.3610 321.550 297.766 1.956 0.938 0.080 Approximation of k_total with k_overall*exp(-b_overall*s**2/4) k_overall=1.8704 b_overall=1.0424 ------------------------------------------------------------------------------- Starting r-factors: ******************* r_work=0.2786 r_free=0.3073 ------------------------------------------------------------------------------- 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 10": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "A GLU 96": "OE1" <-> "OE2" Residue "B PHE 10": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "B TYR 59": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E PHE 62": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "E TYR 65": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F PHE 73": "CD1" <-> "CD2" "CE1" <-> "CE2" "HD1" <-> "HD2" "HE1" <-> "HE2" Residue "F TYR 77": "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: 6838 Number of models: 1 Model: "" Number of chains: 6 Chain: "A" Number of atoms: 1598 Number of conformers: 1 Conformer: "" Number of residues, atoms: 103, 1598 Classifications: {'peptide': 103} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 1, 'TRANS': 101} Chain: "B" Number of atoms: 1609 Number of conformers: 1 Conformer: "" Number of residues, atoms: 104, 1609 Classifications: {'peptide': 104} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 1, 'TRANS': 102} Chain: "C" Number of atoms: 435 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 435 Classifications: {'peptide': 27} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'CIS': 1, 'PTRANS': 2, 'TRANS': 23} Chain: "D" Number of atoms: 435 Number of conformers: 1 Conformer: "" Number of residues, atoms: 27, 435 Classifications: {'peptide': 27} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'PTRANS': 2, 'TRANS': 24} Chain: "E" Number of atoms: 1381 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 1381 Classifications: {'peptide': 85} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'CIS': 1, 'PTRANS': 1, 'TRANS': 82} Chain: "F" Number of atoms: 1380 Number of conformers: 1 Conformer: "" Number of residues, atoms: 85, 1380 Classifications: {'peptide': 85} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {'CIS': 1, 'PTRANS': 1, 'TRANS': 82} Time building chain proxies: 0.81, per 1000 atoms: 0.12 Number of scatterers: 6838 At special positions: 0 Unit cell: (115.79, 115.79, 90.5004, 90, 90, 120) Space group: P 62 (No. 171) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) S 22 16.00 O 666 8.00 N 569 7.00 C 2187 6.00 H 3394 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: 1.31 Adding C-beta torsion restraints... Number of C-beta restraints generated: 818 Time building geometry restraints manager: 1.52 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: 3382 1.13 - 1.30: 579 1.30 - 1.47: 1406 1.47 - 1.65: 1507 1.65 - 1.82: 32 Bond restraints: 6906 Sorted by residual: bond pdb=" ND1 HIS B 34 " pdb=" CE1 HIS B 34 " ideal model delta sigma weight residual 1.321 1.350 -0.029 1.00e-02 1.00e+04 8.55e+00 bond pdb=" ND1 HIS E 72 " pdb=" CE1 HIS E 72 " ideal model delta sigma weight residual 1.321 1.349 -0.028 1.00e-02 1.00e+04 8.00e+00 bond pdb=" ND1 HIS E 68 " pdb=" CE1 HIS E 68 " ideal model delta sigma weight residual 1.321 1.348 -0.027 1.00e-02 1.00e+04 7.05e+00 bond pdb=" ND1 HIS F 72 " pdb=" CE1 HIS F 72 " ideal model delta sigma weight residual 1.321 1.347 -0.026 1.00e-02 1.00e+04 6.64e+00 bond pdb=" CE1 HIS A 34 " pdb=" NE2 HIS A 34 " ideal model delta sigma weight residual 1.321 1.347 -0.026 1.00e-02 1.00e+04 6.59e+00 ... (remaining 6901 not shown) Histogram of bond angle deviations from ideal: 94.71 - 102.62: 28 102.62 - 110.53: 5906 110.53 - 118.45: 3476 118.45 - 126.36: 2947 126.36 - 134.27: 88 Bond angle restraints: 12445 Sorted by residual: angle pdb=" C GLN C 116 " pdb=" N ALA C 117 " pdb=" CA ALA C 117 " ideal model delta sigma weight residual 121.70 134.21 -12.51 1.80e+00 3.09e-01 4.83e+01 angle pdb=" CA ASP A 86 " pdb=" CB ASP A 86 " pdb=" CG ASP A 86 " ideal model delta sigma weight residual 112.60 119.12 -6.52 1.00e+00 1.00e+00 4.25e+01 angle pdb=" CA ASN E 51 " pdb=" CB ASN E 51 " pdb=" CG ASN E 51 " ideal model delta sigma weight residual 112.60 107.59 5.01 1.00e+00 1.00e+00 2.51e+01 angle pdb=" CA ASN A 38 " pdb=" CB ASN A 38 " pdb=" CG ASN A 38 " ideal model delta sigma weight residual 112.60 107.78 4.82 1.00e+00 1.00e+00 2.33e+01 angle pdb=" CD2 HIS F 72 " pdb=" NE2 HIS F 72 " pdb=" CE1 HIS F 72 " ideal model delta sigma weight residual 109.00 104.54 4.46 1.00e+00 1.00e+00 1.99e+01 ... (remaining 12440 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.82: 2973 17.82 - 35.63: 209 35.63 - 53.44: 43 53.44 - 71.26: 21 71.26 - 89.07: 7 Dihedral angle restraints: 3253 sinusoidal: 1731 harmonic: 1522 Sorted by residual: dihedral pdb=" CA MET E 13 " pdb=" C MET E 13 " pdb=" N SER E 14 " pdb=" CA SER E 14 " ideal model delta harmonic sigma weight residual -180.00 -144.45 -35.55 0 5.00e+00 4.00e-02 5.06e+01 dihedral pdb=" CA TYR C 113 " pdb=" C TYR C 113 " pdb=" N ASN C 114 " pdb=" CA ASN C 114 " ideal model delta harmonic sigma weight residual 180.00 -148.33 -31.67 0 5.00e+00 4.00e-02 4.01e+01 dihedral pdb=" CA GLU B 96 " pdb=" C GLU B 96 " pdb=" N ASN B 97 " pdb=" CA ASN B 97 " ideal model delta harmonic sigma weight residual 180.00 153.25 26.75 0 5.00e+00 4.00e-02 2.86e+01 ... (remaining 3250 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.084: 295 0.084 - 0.169: 168 0.169 - 0.253: 59 0.253 - 0.337: 14 0.337 - 0.422: 3 Chirality restraints: 539 Sorted by residual: chirality pdb=" CA ARG F 71 " pdb=" N ARG F 71 " pdb=" C ARG F 71 " pdb=" CB ARG F 71 " both_signs ideal model delta sigma weight residual False 2.51 2.09 0.42 2.00e-01 2.50e+01 4.45e+00 chirality pdb=" CA LYS C 123 " pdb=" N LYS C 123 " pdb=" C LYS C 123 " pdb=" CB LYS C 123 " both_signs ideal model delta sigma weight residual False 2.51 2.12 0.39 2.00e-01 2.50e+01 3.79e+00 chirality pdb=" CA LYS D 123 " pdb=" N LYS D 123 " pdb=" C LYS D 123 " pdb=" CB LYS D 123 " both_signs ideal model delta sigma weight residual False 2.51 2.16 0.35 2.00e-01 2.50e+01 3.14e+00 ... (remaining 536 not shown) Planarity restraints: 1018 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CD ARG A 94 " -0.301 9.50e-02 1.11e+02 1.43e-01 2.46e+02 pdb=" NE ARG A 94 " 0.007 2.00e-02 2.50e+03 pdb=" CZ ARG A 94 " -0.054 2.00e-02 2.50e+03 pdb=" NH1 ARG A 94 " -0.146 2.00e-02 2.50e+03 pdb=" NH2 ARG A 94 " -0.068 2.00e-02 2.50e+03 pdb="HH11 ARG A 94 " 0.203 2.00e-02 2.50e+03 pdb="HH12 ARG A 94 " -0.086 2.00e-02 2.50e+03 pdb="HH21 ARG A 94 " 0.029 2.00e-02 2.50e+03 pdb="HH22 ARG A 94 " 0.128 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP F 54 " -0.039 2.00e-02 2.50e+03 5.73e-02 1.31e+02 pdb=" CG TRP F 54 " -0.045 2.00e-02 2.50e+03 pdb=" CD1 TRP F 54 " -0.013 2.00e-02 2.50e+03 pdb=" CD2 TRP F 54 " -0.022 2.00e-02 2.50e+03 pdb=" NE1 TRP F 54 " 0.012 2.00e-02 2.50e+03 pdb=" CE2 TRP F 54 " -0.006 2.00e-02 2.50e+03 pdb=" CE3 TRP F 54 " 0.012 2.00e-02 2.50e+03 pdb=" CZ2 TRP F 54 " -0.038 2.00e-02 2.50e+03 pdb=" CZ3 TRP F 54 " 0.026 2.00e-02 2.50e+03 pdb=" CH2 TRP F 54 " -0.015 2.00e-02 2.50e+03 pdb=" HD1 TRP F 54 " -0.028 2.00e-02 2.50e+03 pdb=" HE1 TRP F 54 " 0.175 2.00e-02 2.50e+03 pdb=" HE3 TRP F 54 " 0.036 2.00e-02 2.50e+03 pdb=" HZ2 TRP F 54 " -0.088 2.00e-02 2.50e+03 pdb=" HZ3 TRP F 54 " 0.065 2.00e-02 2.50e+03 pdb=" HH2 TRP F 54 " -0.032 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CD ARG E 71 " 0.146 9.50e-02 1.11e+02 8.00e-02 9.33e+01 pdb=" NE ARG E 71 " -0.008 2.00e-02 2.50e+03 pdb=" CZ ARG E 71 " -0.040 2.00e-02 2.50e+03 pdb=" NH1 ARG E 71 " -0.088 2.00e-02 2.50e+03 pdb=" NH2 ARG E 71 " -0.098 2.00e-02 2.50e+03 pdb="HH11 ARG E 71 " 0.094 2.00e-02 2.50e+03 pdb="HH12 ARG E 71 " 0.005 2.00e-02 2.50e+03 pdb="HH21 ARG E 71 " 0.078 2.00e-02 2.50e+03 pdb="HH22 ARG E 71 " 0.050 2.00e-02 2.50e+03 ... (remaining 1015 not shown) Histogram of nonbonded interaction distances: 1.13 - 1.82: 33 1.82 - 2.52: 5351 2.52 - 3.21: 21694 3.21 - 3.91: 28933 3.91 - 4.60: 45061 Nonbonded interactions: 101072 Sorted by model distance: nonbonded pdb="HG11 VAL C 115 " pdb=" HE2 TYR C 128 " model vdw sym.op. 1.130 2.170 -x+1,-y+1,z nonbonded pdb=" HE1 TYR E 32 " pdb=" HE1 TYR F 32 " model vdw sym.op. 1.242 2.000 x-y,x,z+1/3 nonbonded pdb="HD22 ASN C 114 " pdb=" O MET E 13 " model vdw sym.op. 1.459 1.800 -x+1,-y+1,z nonbonded pdb=" HD3 LYS E 31 " pdb="HD12 ILE F 34 " model vdw sym.op. 1.540 2.340 x-y,x,z+1/3 nonbonded pdb=" OE1 GLU A 55 " pdb=" HZ2 LYS A 57 " model vdw 1.617 1.800 ... (remaining 101067 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 22 15.96 2 O 666 7.97 2 N 569 6.97 2 C 2187 5.97 2 H 3394 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: 0.2786 Rf: 0.3073 Rf-Rw: 0.0287 bond: 0.009 angle: 1.66 clash: 0.9 rota: 5.54 rama: f: 93.08 o: 0.48 Z: -2.53 cb: 0.49 shift start/prev: 0.028 0.028 Optimal weight search: Data weight (initial): 128.40157889933204 r_work: 0.27864 shift mean: 0.000 shift max: 0.000 1 r_work: 0.27656 shift mean: 0.003 shift max: 0.200 2 r_work: 0.27656 shift mean: 0.000 shift max: 0.000 3 r_work: 0.27681 shift mean: 0.000 shift max: 0.029 4 r_work: 0.27698 shift mean: 0.000 shift max: 0.016 5 r_work: 0.27710 shift mean: 0.000 shift max: 0.014 6 r_work: 0.27719 shift mean: 0.000 shift max: 0.011 7 r_work: 0.27723 shift mean: 0.000 shift max: 0.008 8 r_work: 0.27725 shift mean: 0.000 shift max: 0.008 9 r_work: 0.27723 shift mean: 0.000 shift max: 0.008 10 r_work: 0.27720 shift mean: 0.000 shift max: 0.007 11 r_work: 0.27716 shift mean: 0.000 shift max: 0.007 12 r_work: 0.27710 shift mean: 0.000 shift max: 0.007 13 r_work: 0.27703 shift mean: 0.000 shift max: 0.008 14 r_work: 0.27695 shift mean: 0.000 shift max: 0.009 15 r_work: 0.27682 shift mean: 0.000 shift max: 0.012 16 r_work: 0.27665 shift mean: 0.000 shift max: 0.016 17 r_work: 0.27639 shift mean: 0.001 shift max: 0.022 18 r_work: 0.27602 shift mean: 0.001 shift max: 0.031 19 r_work: 0.27544 shift mean: 0.001 shift max: 0.044 20 r_work: 0.27433 shift mean: 0.002 shift max: 0.081 21 r_work: 0.27381 shift mean: 0.001 shift max: 0.039 22 r_work: 0.27324 shift mean: 0.001 shift max: 0.040 23 r_work: 0.27256 shift mean: 0.002 shift max: 0.049 24 r_work: 0.27201 shift mean: 0.001 shift max: 0.039 25 r_work: 0.27147 shift mean: 0.001 shift max: 0.036 26 r_work: 0.27081 shift mean: 0.002 shift max: 0.045 27 r_work: 0.27026 shift mean: 0.001 shift max: 0.036 28 r_work: 0.26965 shift mean: 0.002 shift max: 0.039 29 r_work: 0.26904 shift mean: 0.002 shift max: 0.039 30 r_work: 0.26834 shift mean: 0.002 shift max: 0.042 31 r_work: 0.26771 shift mean: 0.002 shift max: 0.038 32 r_work: 0.26709 shift mean: 0.002 shift max: 0.034 33 r_work: 0.26642 shift mean: 0.002 shift max: 0.036 34 r_work: 0.26576 shift mean: 0.002 shift max: 0.034 35 r_work: 0.26513 shift mean: 0.002 shift max: 0.033 36 r_work: 0.26456 shift mean: 0.002 shift max: 0.033 37 r_work: 0.26391 shift mean: 0.003 shift max: 0.037 38 r_work: 0.26337 shift mean: 0.002 shift max: 0.032 39 r_work: 0.26280 shift mean: 0.002 shift max: 0.033 40 r_work: 0.26225 shift mean: 0.002 shift max: 0.031 41 r_work: 0.26179 shift mean: 0.002 shift max: 0.028 42 r_work: 0.26127 shift mean: 0.003 shift max: 0.028 43 r_work: 0.26087 shift mean: 0.002 shift max: 0.023 44 r_work: 0.26044 shift mean: 0.002 shift max: 0.028 45 r_work: 0.25999 shift mean: 0.002 shift max: 0.028 46 r_work: 0.25958 shift mean: 0.002 shift max: 0.029 47 r_work: 0.25918 shift mean: 0.002 shift max: 0.032 48 r_work: 0.25891 shift mean: 0.002 shift max: 0.025 49 r_work: 0.25858 shift mean: 0.002 shift max: 0.030 50 r_work: 0.25834 shift mean: 0.002 shift max: 0.023 51 r_work: 0.25809 shift mean: 0.002 shift max: 0.024 52 r_work: 0.25784 shift mean: 0.002 shift max: 0.026 53 r_work: 0.25764 shift mean: 0.002 shift max: 0.019 54 r_work: 0.25745 shift mean: 0.002 shift max: 0.025 55 r_work: 0.25729 shift mean: 0.002 shift max: 0.019 56 r_work: 0.25712 shift mean: 0.002 shift max: 0.020 57 r_work: 0.25694 shift mean: 0.002 shift max: 0.019 58 r_work: 0.25678 shift mean: 0.002 shift max: 0.018 59 r_work: 0.25664 shift mean: 0.002 shift max: 0.020 60 r_work: 0.25652 shift mean: 0.002 shift max: 0.016 61 r_work: 0.25636 shift mean: 0.002 shift max: 0.020 62 r_work: 0.25623 shift mean: 0.001 shift max: 0.014 63 r_work: 0.25610 shift mean: 0.002 shift max: 0.016 64 r_work: 0.25595 shift mean: 0.002 shift max: 0.017 65 r_work: 0.25583 shift mean: 0.001 shift max: 0.014 66 r_work: 0.25566 shift mean: 0.002 shift max: 0.017 67 r_work: 0.25552 shift mean: 0.002 shift max: 0.013 68 r_work: 0.25542 shift mean: 0.002 shift max: 0.015 69 r_work: 0.25530 shift mean: 0.002 shift max: 0.013 70 r_work: 0.25515 shift mean: 0.002 shift max: 0.015 71 r_work: 0.25503 shift mean: 0.002 shift max: 0.014 72 r_work: 0.25491 shift mean: 0.002 shift max: 0.014 73 r_work: 0.25481 shift mean: 0.001 shift max: 0.013 74 r_work: 0.25467 shift mean: 0.001 shift max: 0.013 75 r_work: 0.25455 shift mean: 0.002 shift max: 0.014 76 r_work: 0.25445 shift mean: 0.001 shift max: 0.014 77 r_work: 0.25434 shift mean: 0.002 shift max: 0.016 78 r_work: 0.25422 shift mean: 0.001 shift max: 0.016 79 r_work: 0.25413 shift mean: 0.001 shift max: 0.017 80 r_work: 0.25402 shift mean: 0.002 shift max: 0.018 81 r_work: 0.25393 shift mean: 0.001 shift max: 0.016 82 r_work: 0.25384 shift mean: 0.001 shift max: 0.018 83 r_work: 0.25377 shift mean: 0.001 shift max: 0.015 84 r_work: 0.25370 shift mean: 0.001 shift max: 0.015 85 r_work: 0.25362 shift mean: 0.001 shift max: 0.016 86 r_work: 0.25354 shift mean: 0.001 shift max: 0.014 87 r_work: 0.25346 shift mean: 0.001 shift max: 0.014 88 r_work: 0.25340 shift mean: 0.001 shift max: 0.013 89 r_work: 0.25335 shift mean: 0.001 shift max: 0.012 90 r_work: 0.25327 shift mean: 0.001 shift max: 0.013 91 r_work: 0.25321 shift mean: 0.001 shift max: 0.012 92 r_work: 0.25315 shift mean: 0.001 shift max: 0.012 93 r_work: 0.25310 shift mean: 0.001 shift max: 0.011 94 r_work: 0.25305 shift mean: 0.001 shift max: 0.011 95 r_work: 0.25299 shift mean: 0.001 shift max: 0.010 96 r_work: 0.25292 shift mean: 0.001 shift max: 0.011 97 r_work: 0.25287 shift mean: 0.001 shift max: 0.011 98 r_work: 0.25280 shift mean: 0.001 shift max: 0.010 99 r_work: 0.25274 shift mean: 0.001 shift max: 0.011 100 r_work: 0.25267 shift mean: 0.001 shift max: 0.010 101 r_work: 0.25260 shift mean: 0.001 shift max: 0.011 102 0: Rw: 0.2526 Rf: 0.3011 Rf-Rw: 0.0485 bond: 0.009 angle: 1.68 clash: 1.6 rota: 6.07 rama: f: 93.08 o: 0.48 Z: -2.68 cb: 0.24 shift start/prev: 0.137 0.111 rws(prev): 1.000 rws: 1.000 n_fev: 102 0: Rw: 0.2526 Rf: 0.3011 Rf-Rw: 0.0485 bond: 0.009 angle: 1.68 clash: 1.6 rota: 6.07 rama: f: 93.08 o: 0.48 Z: -2.68 cb: 0.24 shift start/prev: 0.137 0.111 rws(prev): 1.000 rws: 0.667 n_fev: 102 (NEXT) r_work: 0.27864 shift mean: 0.000 shift max: 0.000 1 r_work: 0.27568 shift mean: 0.004 shift max: 0.200 2 r_work: 0.27568 shift mean: 0.000 shift max: 0.000 3 r_work: 0.27600 shift mean: 0.000 shift max: 0.028 4 r_work: 0.27623 shift mean: 0.000 shift max: 0.016 5 r_work: 0.27641 shift mean: 0.000 shift max: 0.014 6 r_work: 0.27652 shift mean: 0.000 shift max: 0.010 7 r_work: 0.27657 shift mean: 0.000 shift max: 0.008 8 r_work: 0.27659 shift mean: 0.000 shift max: 0.008 9 r_work: 0.27656 shift mean: 0.000 shift max: 0.008 10 r_work: 0.27651 shift mean: 0.000 shift max: 0.008 11 r_work: 0.27645 shift mean: 0.000 shift max: 0.007 12 r_work: 0.27636 shift mean: 0.000 shift max: 0.008 13 r_work: 0.27625 shift mean: 0.000 shift max: 0.009 14 r_work: 0.27611 shift mean: 0.000 shift max: 0.011 15 r_work: 0.27590 shift mean: 0.000 shift max: 0.015 16 r_work: 0.27560 shift mean: 0.001 shift max: 0.020 17 r_work: 0.27513 shift mean: 0.001 shift max: 0.029 18 r_work: 0.27442 shift mean: 0.001 shift max: 0.042 19 r_work: 0.27321 shift mean: 0.002 shift max: 0.064 20 r_work: 0.27203 shift mean: 0.002 shift max: 0.066 21 r_work: 0.27092 shift mean: 0.002 shift max: 0.060 22 r_work: 0.26965 shift mean: 0.003 shift max: 0.070 23 r_work: 0.26863 shift mean: 0.002 shift max: 0.054 24 r_work: 0.26747 shift mean: 0.003 shift max: 0.063 25 r_work: 0.26656 shift mean: 0.002 shift max: 0.050 26 r_work: 0.26554 shift mean: 0.003 shift max: 0.055 27 r_work: 0.26449 shift mean: 0.003 shift max: 0.054 28 r_work: 0.26363 shift mean: 0.002 shift max: 0.045 29 r_work: 0.26259 shift mean: 0.003 shift max: 0.054 30 r_work: 0.26190 shift mean: 0.002 shift max: 0.037 31 r_work: 0.26100 shift mean: 0.003 shift max: 0.042 32 r_work: 0.26026 shift mean: 0.003 shift max: 0.037 33 r_work: 0.25941 shift mean: 0.003 shift max: 0.037 34 r_work: 0.25858 shift mean: 0.003 shift max: 0.038 35 r_work: 0.25780 shift mean: 0.003 shift max: 0.038 36 r_work: 0.25703 shift mean: 0.004 shift max: 0.042 37 r_work: 0.25645 shift mean: 0.003 shift max: 0.032 38 r_work: 0.25576 shift mean: 0.004 shift max: 0.039 39 r_work: 0.25524 shift mean: 0.003 shift max: 0.031 40 r_work: 0.25473 shift mean: 0.003 shift max: 0.030 41 r_work: 0.25418 shift mean: 0.003 shift max: 0.035 42 r_work: 0.25381 shift mean: 0.002 shift max: 0.025 43 r_work: 0.25335 shift mean: 0.003 shift max: 0.033 44 r_work: 0.25302 shift mean: 0.002 shift max: 0.027 45 r_work: 0.25268 shift mean: 0.003 shift max: 0.031 46 r_work: 0.25234 shift mean: 0.003 shift max: 0.031 47 r_work: 0.25203 shift mean: 0.002 shift max: 0.031 48 r_work: 0.25174 shift mean: 0.003 shift max: 0.032 49 r_work: 0.25151 shift mean: 0.002 shift max: 0.023 50 r_work: 0.25126 shift mean: 0.003 shift max: 0.030 51 r_work: 0.25107 shift mean: 0.002 shift max: 0.020 52 r_work: 0.25087 shift mean: 0.002 shift max: 0.021 53 r_work: 0.25066 shift mean: 0.002 shift max: 0.024 54 r_work: 0.25051 shift mean: 0.002 shift max: 0.016 55 r_work: 0.25032 shift mean: 0.002 shift max: 0.022 56 r_work: 0.25019 shift mean: 0.002 shift max: 0.016 57 r_work: 0.25004 shift mean: 0.002 shift max: 0.019 58 r_work: 0.24988 shift mean: 0.002 shift max: 0.020 59 r_work: 0.24976 shift mean: 0.002 shift max: 0.018 60 r_work: 0.24960 shift mean: 0.002 shift max: 0.021 61 r_work: 0.24948 shift mean: 0.002 shift max: 0.015 62 r_work: 0.24933 shift mean: 0.002 shift max: 0.018 63 r_work: 0.24922 shift mean: 0.002 shift max: 0.015 64 r_work: 0.24909 shift mean: 0.002 shift max: 0.015 65 r_work: 0.24897 shift mean: 0.002 shift max: 0.015 66 r_work: 0.24882 shift mean: 0.002 shift max: 0.014 67 r_work: 0.24868 shift mean: 0.002 shift max: 0.014 68 r_work: 0.24856 shift mean: 0.002 shift max: 0.014 69 r_work: 0.24840 shift mean: 0.002 shift max: 0.015 70 r_work: 0.24825 shift mean: 0.002 shift max: 0.015 71 r_work: 0.24811 shift mean: 0.002 shift max: 0.014 72 r_work: 0.24798 shift mean: 0.002 shift max: 0.015 73 r_work: 0.24783 shift mean: 0.002 shift max: 0.013 74 r_work: 0.24771 shift mean: 0.002 shift max: 0.016 75 r_work: 0.24758 shift mean: 0.002 shift max: 0.015 76 r_work: 0.24749 shift mean: 0.002 shift max: 0.017 77 r_work: 0.24738 shift mean: 0.002 shift max: 0.016 78 r_work: 0.24727 shift mean: 0.002 shift max: 0.016 79 r_work: 0.24712 shift mean: 0.002 shift max: 0.017 80 r_work: 0.24702 shift mean: 0.001 shift max: 0.016 81 r_work: 0.24690 shift mean: 0.002 shift max: 0.016 82 r_work: 0.24679 shift mean: 0.002 shift max: 0.015 83 r_work: 0.24671 shift mean: 0.001 shift max: 0.013 84 r_work: 0.24662 shift mean: 0.002 shift max: 0.015 85 r_work: 0.24655 shift mean: 0.001 shift max: 0.011 86 r_work: 0.24643 shift mean: 0.001 shift max: 0.014 87 r_work: 0.24635 shift mean: 0.001 shift max: 0.014 88 r_work: 0.24626 shift mean: 0.001 shift max: 0.015 89 r_work: 0.24616 shift mean: 0.001 shift max: 0.014 90 r_work: 0.24608 shift mean: 0.001 shift max: 0.013 91 r_work: 0.24600 shift mean: 0.001 shift max: 0.013 92 r_work: 0.24593 shift mean: 0.001 shift max: 0.012 93 r_work: 0.24584 shift mean: 0.001 shift max: 0.013 94 r_work: 0.24577 shift mean: 0.001 shift max: 0.012 95 r_work: 0.24570 shift mean: 0.001 shift max: 0.011 96 r_work: 0.24561 shift mean: 0.001 shift max: 0.013 97 r_work: 0.24555 shift mean: 0.001 shift max: 0.011 98 r_work: 0.24546 shift mean: 0.001 shift max: 0.013 99 r_work: 0.24537 shift mean: 0.001 shift max: 0.011 100 r_work: 0.24529 shift mean: 0.001 shift max: 0.012 101 r_work: 0.24521 shift mean: 0.001 shift max: 0.013 102 1: Rw: 0.2452 Rf: 0.3005 Rf-Rw: 0.0552 bond: 0.009 angle: 1.70 clash: 1.8 rota: 6.33 rama: f: 93.32 o: 0.72 Z: -2.73 cb: 0.24 shift start/prev: 0.161 0.032 rws(prev): 0.667 rws: 0.667 n_fev: 102 1: Rw: 0.2452 Rf: 0.3005 Rf-Rw: 0.0552 bond: 0.009 angle: 1.70 clash: 1.8 rota: 6.33 rama: f: 93.32 o: 0.72 Z: -2.73 cb: 0.24 shift start/prev: 0.161 0.032 rws(prev): 0.667 rws: 0.444 n_fev: 102 (NEXT) r_work: 0.27864 shift mean: 0.000 shift max: 0.000 1 r_work: 0.27440 shift mean: 0.005 shift max: 0.200 2 r_work: 0.27440 shift mean: 0.000 shift max: 0.000 3 r_work: 0.27485 shift mean: 0.001 shift max: 0.028 4 r_work: 0.27517 shift mean: 0.000 shift max: 0.015 5 r_work: 0.27540 shift mean: 0.000 shift max: 0.013 6 r_work: 0.27553 shift mean: 0.000 shift max: 0.010 7 r_work: 0.27559 shift mean: 0.000 shift max: 0.009 8 r_work: 0.27559 shift mean: 0.000 shift max: 0.008 9 r_work: 0.27553 shift mean: 0.000 shift max: 0.009 10 r_work: 0.27544 shift mean: 0.000 shift max: 0.008 11 r_work: 0.27532 shift mean: 0.000 shift max: 0.009 12 r_work: 0.27517 shift mean: 0.000 shift max: 0.010 13 r_work: 0.27498 shift mean: 0.000 shift max: 0.012 14 r_work: 0.27469 shift mean: 0.001 shift max: 0.016 15 r_work: 0.27425 shift mean: 0.001 shift max: 0.022 16 r_work: 0.27360 shift mean: 0.001 shift max: 0.031 17 r_work: 0.27257 shift mean: 0.002 shift max: 0.046 18 r_work: 0.27101 shift mean: 0.003 shift max: 0.067 19 r_work: 0.26863 shift mean: 0.005 shift max: 0.105 20 r_work: 0.26715 shift mean: 0.003 shift max: 0.067 21 r_work: 0.26547 shift mean: 0.004 shift max: 0.072 22 r_work: 0.26403 shift mean: 0.003 shift max: 0.064 23 r_work: 0.26267 shift mean: 0.003 shift max: 0.060 24 r_work: 0.26114 shift mean: 0.004 shift max: 0.070 25 r_work: 0.25991 shift mean: 0.003 shift max: 0.058 26 r_work: 0.25851 shift mean: 0.004 shift max: 0.066 27 r_work: 0.25743 shift mean: 0.003 shift max: 0.053 28 r_work: 0.25627 shift mean: 0.004 shift max: 0.056 29 r_work: 0.25527 shift mean: 0.004 shift max: 0.050 30 r_work: 0.25431 shift mean: 0.004 shift max: 0.046 31 r_work: 0.25330 shift mean: 0.004 shift max: 0.047 32 r_work: 0.25244 shift mean: 0.004 shift max: 0.039 33 r_work: 0.25158 shift mean: 0.004 shift max: 0.039 34 r_work: 0.25085 shift mean: 0.004 shift max: 0.038 35 r_work: 0.25012 shift mean: 0.004 shift max: 0.039 36 r_work: 0.24945 shift mean: 0.004 shift max: 0.036 37 r_work: 0.24884 shift mean: 0.004 shift max: 0.037 38 r_work: 0.24830 shift mean: 0.004 shift max: 0.035 39 r_work: 0.24774 shift mean: 0.004 shift max: 0.036 40 r_work: 0.24727 shift mean: 0.004 shift max: 0.034 41 r_work: 0.24681 shift mean: 0.004 shift max: 0.033 42 r_work: 0.24640 shift mean: 0.003 shift max: 0.031 43 r_work: 0.24596 shift mean: 0.003 shift max: 0.033 44 r_work: 0.24563 shift mean: 0.003 shift max: 0.029 45 r_work: 0.24528 shift mean: 0.003 shift max: 0.030 46 r_work: 0.24495 shift mean: 0.003 shift max: 0.028 47 r_work: 0.24464 shift mean: 0.003 shift max: 0.026 48 r_work: 0.24438 shift mean: 0.003 shift max: 0.025 49 r_work: 0.24411 shift mean: 0.003 shift max: 0.023 50 r_work: 0.24389 shift mean: 0.003 shift max: 0.022 51 r_work: 0.24368 shift mean: 0.003 shift max: 0.021 52 r_work: 0.24344 shift mean: 0.003 shift max: 0.021 53 r_work: 0.24325 shift mean: 0.003 shift max: 0.020 54 r_work: 0.24305 shift mean: 0.002 shift max: 0.019 55 r_work: 0.24285 shift mean: 0.003 shift max: 0.021 56 r_work: 0.24268 shift mean: 0.002 shift max: 0.017 57 r_work: 0.24253 shift mean: 0.002 shift max: 0.018 58 r_work: 0.24235 shift mean: 0.002 shift max: 0.019 59 r_work: 0.24220 shift mean: 0.002 shift max: 0.018 60 r_work: 0.24203 shift mean: 0.002 shift max: 0.018 61 r_work: 0.24187 shift mean: 0.002 shift max: 0.016 62 r_work: 0.24173 shift mean: 0.002 shift max: 0.015 63 r_work: 0.24157 shift mean: 0.002 shift max: 0.014 64 r_work: 0.24143 shift mean: 0.002 shift max: 0.014 65 r_work: 0.24126 shift mean: 0.002 shift max: 0.014 66 r_work: 0.24111 shift mean: 0.002 shift max: 0.013 67 r_work: 0.24097 shift mean: 0.002 shift max: 0.014 68 r_work: 0.24087 shift mean: 0.002 shift max: 0.013 69 r_work: 0.24071 shift mean: 0.002 shift max: 0.013 70 r_work: 0.24057 shift mean: 0.002 shift max: 0.013 71 r_work: 0.24045 shift mean: 0.002 shift max: 0.014 72 r_work: 0.24031 shift mean: 0.002 shift max: 0.015 73 r_work: 0.24021 shift mean: 0.002 shift max: 0.016 74 r_work: 0.24010 shift mean: 0.002 shift max: 0.017 75 r_work: 0.23997 shift mean: 0.002 shift max: 0.018 76 r_work: 0.23986 shift mean: 0.002 shift max: 0.018 77 r_work: 0.23976 shift mean: 0.002 shift max: 0.018 78 r_work: 0.23967 shift mean: 0.002 shift max: 0.019 79 r_work: 0.23955 shift mean: 0.002 shift max: 0.018 80 r_work: 0.23944 shift mean: 0.002 shift max: 0.020 81 r_work: 0.23935 shift mean: 0.002 shift max: 0.016 82 r_work: 0.23925 shift mean: 0.002 shift max: 0.020 83 r_work: 0.23917 shift mean: 0.001 shift max: 0.013 84 r_work: 0.23906 shift mean: 0.002 shift max: 0.017 85 r_work: 0.23899 shift mean: 0.002 shift max: 0.015 86 r_work: 0.23889 shift mean: 0.002 shift max: 0.018 87 r_work: 0.23878 shift mean: 0.002 shift max: 0.018 88 r_work: 0.23867 shift mean: 0.002 shift max: 0.019 89 r_work: 0.23854 shift mean: 0.002 shift max: 0.021 90 r_work: 0.23843 shift mean: 0.002 shift max: 0.017 91 r_work: 0.23829 shift mean: 0.002 shift max: 0.020 92 r_work: 0.23819 shift mean: 0.001 shift max: 0.016 93 r_work: 0.23809 shift mean: 0.002 shift max: 0.017 94 r_work: 0.23798 shift mean: 0.002 shift max: 0.019 95 r_work: 0.23789 shift mean: 0.001 shift max: 0.016 96 r_work: 0.23777 shift mean: 0.002 shift max: 0.020 97 r_work: 0.23768 shift mean: 0.001 shift max: 0.016 98 r_work: 0.23756 shift mean: 0.002 shift max: 0.019 99 r_work: 0.23746 shift mean: 0.001 shift max: 0.015 100 r_work: 0.23735 shift mean: 0.002 shift max: 0.017 101 r_work: 0.23725 shift mean: 0.001 shift max: 0.015 102 2: Rw: 0.2373 Rf: 0.2991 Rf-Rw: 0.0618 bond: 0.009 angle: 1.73 clash: 2.2 rota: 6.86 rama: f: 93.32 o: 0.72 Z: -2.96 cb: 0.49 shift start/prev: 0.192 0.041 rws(prev): 0.444 rws: 0.444 n_fev: 102 2: Rw: 0.2373 Rf: 0.2991 Rf-Rw: 0.0618 bond: 0.009 angle: 1.73 clash: 2.2 rota: 6.86 rama: f: 93.32 o: 0.72 Z: -2.96 cb: 0.49 shift start/prev: 0.192 0.041 rws(prev): 0.444 rws: 0.667 n_fev: 102 (NEXT) Flip happened. Stopping weight search. Best Rfree from above: 0.3005 Best restraints scale: 0.667 Best Rwork, Rfree (at refinement start): 0.2507 0.2984 At refinement start Rw: 0.2507 Rf: 0.2984 Rf-Rw: 0.0477 bond: 0.009 angle: 1.70 clash: 1.8 rota: 6.33 rama: f: 93.32 o: 0.72 Z: -2.73 cb: 0.24 shift start/prev: 0.161 0.041 Refinement: r_work: 0.25075 shift mean: 0.000 shift max: 0.000 1 r_work: 0.25021 shift mean: 0.002 shift max: 0.049 2 r_work: 0.25038 shift mean: 0.000 shift max: 0.015 3 r_work: 0.25043 shift mean: 0.000 shift max: 0.006 4 r_work: 0.25046 shift mean: 0.000 shift max: 0.006 5 r_work: 0.25048 shift mean: 0.000 shift max: 0.004 6 r_work: 0.25049 shift mean: 0.000 shift max: 0.004 7 r_work: 0.25049 shift mean: 0.000 shift max: 0.003 8 r_work: 0.25048 shift mean: 0.000 shift max: 0.003 9 r_work: 0.25047 shift mean: 0.000 shift max: 0.002 10 r_work: 0.25046 shift mean: 0.000 shift max: 0.002 11 r_work: 0.25045 shift mean: 0.000 shift max: 0.002 12 r_work: 0.25042 shift mean: 0.000 shift max: 0.002 13 r_work: 0.25040 shift mean: 0.000 shift max: 0.002 14 r_work: 0.25035 shift mean: 0.000 shift max: 0.003 15 r_work: 0.25028 shift mean: 0.000 shift max: 0.004 16 r_work: 0.25018 shift mean: 0.001 shift max: 0.006 17 r_work: 0.25001 shift mean: 0.001 shift max: 0.009 18 r_work: 0.24973 shift mean: 0.001 shift max: 0.016 19 r_work: 0.24961 shift mean: 0.001 shift max: 0.007 20 r_work: 0.24949 shift mean: 0.001 shift max: 0.006 21 r_work: 0.24936 shift mean: 0.001 shift max: 0.007 22 r_work: 0.24924 shift mean: 0.001 shift max: 0.007 23 r_work: 0.24912 shift mean: 0.001 shift max: 0.006 24 r_work: 0.24898 shift mean: 0.001 shift max: 0.006 25 r_work: 0.24882 shift mean: 0.001 shift max: 0.008 26 r_work: 0.24865 shift mean: 0.001 shift max: 0.009 27 r_work: 0.24848 shift mean: 0.001 shift max: 0.010 28 r_work: 0.24828 shift mean: 0.001 shift max: 0.012 29 r_work: 0.24806 shift mean: 0.001 shift max: 0.012 30 r_work: 0.24780 shift mean: 0.002 shift max: 0.015 31 r_work: 0.24760 shift mean: 0.001 shift max: 0.012 32 r_work: 0.24733 shift mean: 0.002 shift max: 0.016 33 r_work: 0.24701 shift mean: 0.002 shift max: 0.021 34 r_work: 0.24675 shift mean: 0.002 shift max: 0.022 35 r_work: 0.24646 shift mean: 0.002 shift max: 0.026 36 r_work: 0.24616 shift mean: 0.002 shift max: 0.025 37 r_work: 0.24587 shift mean: 0.002 shift max: 0.028 38 r_work: 0.24559 shift mean: 0.002 shift max: 0.028 39 r_work: 0.24534 shift mean: 0.002 shift max: 0.026 40 r_work: 0.24506 shift mean: 0.003 shift max: 0.031 41 r_work: 0.24482 shift mean: 0.002 shift max: 0.024 42 r_work: 0.24457 shift mean: 0.002 shift max: 0.029 43 r_work: 0.24435 shift mean: 0.002 shift max: 0.024 44 r_work: 0.24418 shift mean: 0.002 shift max: 0.024 45 r_work: 0.24400 shift mean: 0.002 shift max: 0.024 46 r_work: 0.24384 shift mean: 0.002 shift max: 0.021 47 r_work: 0.24369 shift mean: 0.002 shift max: 0.022 48 r_work: 0.24357 shift mean: 0.002 shift max: 0.016 49 r_work: 0.24347 shift mean: 0.002 shift max: 0.018 50 r_work: 0.24339 shift mean: 0.001 shift max: 0.015 51 r_work: 0.24331 shift mean: 0.001 shift max: 0.015 52 0: Rw: 0.2433 Rf: 0.2975 Rf-Rw: 0.0541 bond: 0.009 angle: 1.71 clash: 1.6 rota: 6.86 rama: f: 92.84 o: 0.72 Z: -2.89 cb: 0.24 shift start/prev: 0.203 0.053 n_fev: 52 r_work: 0.24331 shift mean: 0.000 shift max: 0.000 1 r_work: 0.24333 shift mean: 0.001 shift max: 0.013 2 r_work: 0.24333 shift mean: 0.000 shift max: 0.001 3 r_work: 0.24333 shift mean: 0.000 shift max: 0.000 4 r_work: 0.24334 shift mean: 0.000 shift max: 0.004 5 r_work: 0.24335 shift mean: 0.000 shift max: 0.005 6 r_work: 0.24335 shift mean: 0.000 shift max: 0.005 7 r_work: 0.24338 shift mean: 0.000 shift max: 0.005 8 r_work: 0.24339 shift mean: 0.000 shift max: 0.005 9 r_work: 0.24339 shift mean: 0.000 shift max: 0.006 10 r_work: 0.24339 shift mean: 0.001 shift max: 0.006 11 r_work: 0.24340 shift mean: 0.000 shift max: 0.006 12 r_work: 0.24341 shift mean: 0.001 shift max: 0.007 13 r_work: 0.24342 shift mean: 0.001 shift max: 0.009 14 r_work: 0.24343 shift mean: 0.001 shift max: 0.008 15 r_work: 0.24345 shift mean: 0.001 shift max: 0.010 16 r_work: 0.24346 shift mean: 0.001 shift max: 0.009 17 r_work: 0.24346 shift mean: 0.001 shift max: 0.011 18 r_work: 0.24348 shift mean: 0.001 shift max: 0.010 19 r_work: 0.24349 shift mean: 0.001 shift max: 0.012 20 r_work: 0.24349 shift mean: 0.001 shift max: 0.010 21 r_work: 0.24351 shift mean: 0.001 shift max: 0.010 22 r_work: 0.24355 shift mean: 0.001 shift max: 0.011 23 r_work: 0.24357 shift mean: 0.001 shift max: 0.010 24 r_work: 0.24358 shift mean: 0.001 shift max: 0.011 25 r_work: 0.24361 shift mean: 0.001 shift max: 0.009 26 r_work: 0.24365 shift mean: 0.001 shift max: 0.009 27 r_work: 0.24368 shift mean: 0.001 shift max: 0.010 28 r_work: 0.24373 shift mean: 0.001 shift max: 0.008 29 r_work: 0.24379 shift mean: 0.001 shift max: 0.010 30 r_work: 0.24384 shift mean: 0.001 shift max: 0.007 31 r_work: 0.24388 shift mean: 0.001 shift max: 0.008 32 r_work: 0.24393 shift mean: 0.001 shift max: 0.008 33 r_work: 0.24397 shift mean: 0.001 shift max: 0.007 34 r_work: 0.24401 shift mean: 0.001 shift max: 0.007 35 r_work: 0.24406 shift mean: 0.001 shift max: 0.006 36 r_work: 0.24410 shift mean: 0.001 shift max: 0.007 37 r_work: 0.24414 shift mean: 0.001 shift max: 0.006 38 r_work: 0.24419 shift mean: 0.001 shift max: 0.006 39 r_work: 0.24422 shift mean: 0.001 shift max: 0.008 40 r_work: 0.24425 shift mean: 0.001 shift max: 0.006 41 r_work: 0.24428 shift mean: 0.001 shift max: 0.011 42 r_work: 0.24430 shift mean: 0.001 shift max: 0.008 43 r_work: 0.24431 shift mean: 0.001 shift max: 0.013 44 r_work: 0.24433 shift mean: 0.001 shift max: 0.011 45 r_work: 0.24431 shift mean: 0.002 shift max: 0.015 46 r_work: 0.24431 shift mean: 0.002 shift max: 0.015 47 r_work: 0.24426 shift mean: 0.001 shift max: 0.015 48 r_work: 0.24421 shift mean: 0.002 shift max: 0.017 49 r_work: 0.24416 shift mean: 0.001 shift max: 0.013 50 r_work: 0.24411 shift mean: 0.002 shift max: 0.016 51 r_work: 0.24402 shift mean: 0.001 shift max: 0.015 52 1: Rw: 0.2440 Rf: 0.2990 Rf-Rw: 0.0550 bond: 0.009 angle: 1.71 clash: 1.3 rota: 6.60 rama: f: 92.60 o: 0.72 Z: -2.74 cb: 0.24 shift start/prev: 0.220 0.035 n_fev: 52 r_work: 0.24402 shift mean: 0.000 shift max: 0.000 1 r_work: 0.24393 shift mean: 0.001 shift max: 0.021 2 r_work: 0.24394 shift mean: 0.000 shift max: 0.002 3 r_work: 0.24395 shift mean: 0.000 shift max: 0.003 4 r_work: 0.24396 shift mean: 0.000 shift max: 0.003 5 r_work: 0.24396 shift mean: 0.000 shift max: 0.002 6 r_work: 0.24395 shift mean: 0.000 shift max: 0.002 7 r_work: 0.24395 shift mean: 0.000 shift max: 0.002 8 r_work: 0.24394 shift mean: 0.000 shift max: 0.001 9 r_work: 0.24393 shift mean: 0.000 shift max: 0.001 10 r_work: 0.24392 shift mean: 0.000 shift max: 0.001 11 r_work: 0.24392 shift mean: 0.000 shift max: 0.001 12 r_work: 0.24391 shift mean: 0.000 shift max: 0.001 13 r_work: 0.24388 shift mean: 0.000 shift max: 0.002 14 r_work: 0.24386 shift mean: 0.000 shift max: 0.002 15 r_work: 0.24383 shift mean: 0.000 shift max: 0.003 16 r_work: 0.24379 shift mean: 0.000 shift max: 0.005 17 r_work: 0.24371 shift mean: 0.001 shift max: 0.008 18 r_work: 0.24368 shift mean: 0.000 shift max: 0.004 19 r_work: 0.24366 shift mean: 0.000 shift max: 0.004 20 r_work: 0.24362 shift mean: 0.000 shift max: 0.004 21 r_work: 0.24358 shift mean: 0.000 shift max: 0.004 22 r_work: 0.24356 shift mean: 0.000 shift max: 0.003 23 r_work: 0.24352 shift mean: 0.000 shift max: 0.003 24 r_work: 0.24348 shift mean: 0.000 shift max: 0.004 25 r_work: 0.24343 shift mean: 0.000 shift max: 0.004 26 r_work: 0.24339 shift mean: 0.000 shift max: 0.004 27 r_work: 0.24335 shift mean: 0.001 shift max: 0.005 28 r_work: 0.24330 shift mean: 0.001 shift max: 0.005 29 r_work: 0.24326 shift mean: 0.001 shift max: 0.007 30 r_work: 0.24321 shift mean: 0.001 shift max: 0.007 31 r_work: 0.24317 shift mean: 0.001 shift max: 0.009 32 r_work: 0.24314 shift mean: 0.001 shift max: 0.009 33 r_work: 0.24309 shift mean: 0.001 shift max: 0.011 34 r_work: 0.24304 shift mean: 0.001 shift max: 0.012 35 r_work: 0.24299 shift mean: 0.001 shift max: 0.012 36 r_work: 0.24296 shift mean: 0.001 shift max: 0.015 37 r_work: 0.24293 shift mean: 0.001 shift max: 0.013 38 r_work: 0.24290 shift mean: 0.001 shift max: 0.015 39 r_work: 0.24285 shift mean: 0.001 shift max: 0.016 40 r_work: 0.24283 shift mean: 0.001 shift max: 0.016 41 r_work: 0.24281 shift mean: 0.001 shift max: 0.019 42 r_work: 0.24281 shift mean: 0.001 shift max: 0.018 43 r_work: 0.24278 shift mean: 0.001 shift max: 0.021 44 r_work: 0.24277 shift mean: 0.001 shift max: 0.020 45 r_work: 0.24274 shift mean: 0.001 shift max: 0.025 46 r_work: 0.24271 shift mean: 0.001 shift max: 0.022 47 r_work: 0.24268 shift mean: 0.001 shift max: 0.026 48 r_work: 0.24266 shift mean: 0.001 shift max: 0.024 49 r_work: 0.24263 shift mean: 0.001 shift max: 0.027 50 r_work: 0.24260 shift mean: 0.001 shift max: 0.027 51 r_work: 0.24258 shift mean: 0.001 shift max: 0.027 52 2: Rw: 0.2426 Rf: 0.3006 Rf-Rw: 0.0580 bond: 0.009 angle: 1.71 clash: 1.2 rota: 6.33 rama: f: 93.08 o: 0.72 Z: -2.79 cb: 0.24 shift start/prev: 0.238 0.028 n_fev: 52 r_work: 0.24258 shift mean: 0.000 shift max: 0.000 1 r_work: 0.24258 shift mean: 0.001 shift max: 0.032 2 r_work: 0.24258 shift mean: 0.000 shift max: 0.014 3 r_work: 0.24257 shift mean: 0.000 shift max: 0.003 4 r_work: 0.24257 shift mean: 0.000 shift max: 0.003 5 r_work: 0.24257 shift mean: 0.000 shift max: 0.002 6 r_work: 0.24257 shift mean: 0.000 shift max: 0.002 7 r_work: 0.24257 shift mean: 0.000 shift max: 0.001 8 r_work: 0.24257 shift mean: 0.000 shift max: 0.001 9 r_work: 0.24257 shift mean: 0.000 shift max: 0.001 10 r_work: 0.24257 shift mean: 0.000 shift max: 0.001 11 r_work: 0.24257 shift mean: 0.000 shift max: 0.001 12 r_work: 0.24257 shift mean: 0.000 shift max: 0.001 13 r_work: 0.24256 shift mean: 0.000 shift max: 0.002 14 r_work: 0.24256 shift mean: 0.000 shift max: 0.002 15 r_work: 0.24256 shift mean: 0.000 shift max: 0.004 16 r_work: 0.24257 shift mean: 0.000 shift max: 0.006 17 r_work: 0.24256 shift mean: 0.001 shift max: 0.009 18 r_work: 0.24257 shift mean: 0.000 shift max: 0.007 19 r_work: 0.24257 shift mean: 0.000 shift max: 0.007 20 r_work: 0.24257 shift mean: 0.000 shift max: 0.009 21 r_work: 0.24257 shift mean: 0.000 shift max: 0.006 22 r_work: 0.24257 shift mean: 0.000 shift max: 0.007 23 r_work: 0.24257 shift mean: 0.000 shift max: 0.010 24 r_work: 0.24257 shift mean: 0.000 shift max: 0.008 25 r_work: 0.24260 shift mean: 0.001 shift max: 0.013 26 r_work: 0.24261 shift mean: 0.000 shift max: 0.010 27 r_work: 0.24263 shift mean: 0.001 shift max: 0.015 28 r_work: 0.24264 shift mean: 0.001 shift max: 0.014 29 r_work: 0.24266 shift mean: 0.001 shift max: 0.018 30 r_work: 0.24269 shift mean: 0.001 shift max: 0.017 31 r_work: 0.24272 shift mean: 0.001 shift max: 0.018 32 r_work: 0.24276 shift mean: 0.001 shift max: 0.020 33 r_work: 0.24279 shift mean: 0.001 shift max: 0.018 34 r_work: 0.24282 shift mean: 0.001 shift max: 0.020 35 r_work: 0.24286 shift mean: 0.001 shift max: 0.019 36 r_work: 0.24291 shift mean: 0.001 shift max: 0.016 37 r_work: 0.24296 shift mean: 0.001 shift max: 0.020 38 r_work: 0.24299 shift mean: 0.001 shift max: 0.015 39 r_work: 0.24305 shift mean: 0.001 shift max: 0.017 40 r_work: 0.24310 shift mean: 0.001 shift max: 0.018 41 r_work: 0.24315 shift mean: 0.001 shift max: 0.016 42 r_work: 0.24320 shift mean: 0.001 shift max: 0.015 43 r_work: 0.24323 shift mean: 0.001 shift max: 0.012 44 r_work: 0.24327 shift mean: 0.001 shift max: 0.013 45 r_work: 0.24331 shift mean: 0.001 shift max: 0.011 46 r_work: 0.24334 shift mean: 0.001 shift max: 0.011 47 r_work: 0.24335 shift mean: 0.001 shift max: 0.012 48 r_work: 0.24337 shift mean: 0.000 shift max: 0.009 49 r_work: 0.24339 shift mean: 0.001 shift max: 0.013 50 r_work: 0.24341 shift mean: 0.001 shift max: 0.010 51 r_work: 0.24343 shift mean: 0.001 shift max: 0.014 52 3: Rw: 0.2434 Rf: 0.3018 Rf-Rw: 0.0584 bond: 0.009 angle: 1.71 clash: 1.2 rota: 6.07 rama: f: 93.32 o: 0.72 Z: -2.71 cb: 0.24 shift start/prev: 0.245 0.017 n_fev: 52 r_work: 0.24343 shift mean: 0.000 shift max: 0.000 1 r_work: 0.24340 shift mean: 0.001 shift max: 0.022 2 r_work: 0.24343 shift mean: 0.001 shift max: 0.015 3 r_work: 0.24342 shift mean: 0.000 shift max: 0.001 4 r_work: 0.24342 shift mean: 0.000 shift max: 0.001 5 r_work: 0.24342 shift mean: 0.000 shift max: 0.001 6 r_work: 0.24342 shift mean: 0.000 shift max: 0.001 7 r_work: 0.24342 shift mean: 0.000 shift max: 0.001 8 r_work: 0.24341 shift mean: 0.000 shift max: 0.000 9 r_work: 0.24341 shift mean: 0.000 shift max: 0.000 10 r_work: 0.24341 shift mean: 0.000 shift max: 0.000 11 r_work: 0.24341 shift mean: 0.000 shift max: 0.000 12 r_work: 0.24340 shift mean: 0.000 shift max: 0.000 13 r_work: 0.24340 shift mean: 0.000 shift max: 0.001 14 r_work: 0.24339 shift mean: 0.000 shift max: 0.001 15 r_work: 0.24338 shift mean: 0.000 shift max: 0.001 16 r_work: 0.24336 shift mean: 0.000 shift max: 0.002 17 r_work: 0.24334 shift mean: 0.000 shift max: 0.003 18 r_work: 0.24330 shift mean: 0.000 shift max: 0.004 19 r_work: 0.24327 shift mean: 0.000 shift max: 0.004 20 r_work: 0.24325 shift mean: 0.000 shift max: 0.003 21 r_work: 0.24323 shift mean: 0.000 shift max: 0.004 22 r_work: 0.24322 shift mean: 0.000 shift max: 0.003 23 r_work: 0.24319 shift mean: 0.000 shift max: 0.004 24 r_work: 0.24317 shift mean: 0.000 shift max: 0.006 25 r_work: 0.24315 shift mean: 0.000 shift max: 0.005 26 r_work: 0.24311 shift mean: 0.000 shift max: 0.008 27 r_work: 0.24308 shift mean: 0.000 shift max: 0.007 28 r_work: 0.24305 shift mean: 0.001 shift max: 0.011 29 r_work: 0.24302 shift mean: 0.000 shift max: 0.008 30 r_work: 0.24298 shift mean: 0.001 shift max: 0.012 31 r_work: 0.24295 shift mean: 0.001 shift max: 0.011 32 r_work: 0.24292 shift mean: 0.001 shift max: 0.012 33 r_work: 0.24290 shift mean: 0.001 shift max: 0.014 34 r_work: 0.24288 shift mean: 0.001 shift max: 0.013 35 r_work: 0.24285 shift mean: 0.001 shift max: 0.016 36 r_work: 0.24285 shift mean: 0.001 shift max: 0.016 37 r_work: 0.24284 shift mean: 0.001 shift max: 0.015 38 r_work: 0.24284 shift mean: 0.001 shift max: 0.022 39 r_work: 0.24283 shift mean: 0.001 shift max: 0.014 40 r_work: 0.24284 shift mean: 0.001 shift max: 0.019 41 r_work: 0.24284 shift mean: 0.001 shift max: 0.023 42 r_work: 0.24284 shift mean: 0.001 shift max: 0.020 43 r_work: 0.24285 shift mean: 0.001 shift max: 0.019 44 r_work: 0.24285 shift mean: 0.001 shift max: 0.014 45 r_work: 0.24286 shift mean: 0.001 shift max: 0.015 46 r_work: 0.24287 shift mean: 0.001 shift max: 0.012 47 r_work: 0.24287 shift mean: 0.001 shift max: 0.011 48 r_work: 0.24287 shift mean: 0.001 shift max: 0.011 49 r_work: 0.24287 shift mean: 0.000 shift max: 0.009 50 r_work: 0.24285 shift mean: 0.001 shift max: 0.012 51 r_work: 0.24286 shift mean: 0.001 shift max: 0.010 52 4: Rw: 0.2429 Rf: 0.3028 Rf-Rw: 0.0599 bond: 0.009 angle: 1.71 clash: 1.2 rota: 6.07 rama: f: 93.08 o: 0.72 Z: -2.71 cb: 0.24 shift start/prev: 0.255 0.017 n_fev: 52 At refinement end: Rw: 0.2429 Rf: 0.3028 Rf-Rw: 0.0599 bond: 0.009 angle: 1.71 clash: 1.2 rota: 6.07 rama: f: 93.08 o: 0.72 Z: -2.71 cb: 0.24 shift start/prev: 0.255 0.017 Best Rwork, Rfree (after refinement): 0.2429 0.3028 See 3fm7_refined.pdb in pdb folder. =============================================================================== Job complete usr+sys time: 817.71 seconds wall clock time: 14 minutes 2.86 seconds (842.86 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)