Starting phenix.real_space_refine on Sat May 10 22:06:50 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8jr1_36590/05_2025/8jr1_36590.cif Found real_map, /net/cci-nas-00/data/ceres_data/8jr1_36590/05_2025/8jr1_36590.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.17 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8jr1_36590/05_2025/8jr1_36590.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8jr1_36590/05_2025/8jr1_36590.map" model { file = "/net/cci-nas-00/data/ceres_data/8jr1_36590/05_2025/8jr1_36590.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8jr1_36590/05_2025/8jr1_36590.cif" } resolution = 3.17 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= -0.000 sd= 0.014 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Br 7 7.06 5 S 33 5.16 5 C 4712 2.51 5 N 1118 2.21 5 O 1212 1.98 5 F 7 1.80 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 24 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5687/modules/chem_data/mon_lib" Total number of atoms: 7089 Number of models: 1 Model: "" Number of chains: 17 Chain: "1" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 567 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "2" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 567 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "3" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 567 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "4" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 567 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "5" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 567 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "6" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 567 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "7" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 567 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "8" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 567 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "9" Number of atoms: 567 Number of conformers: 1 Conformer: "" Number of residues, atoms: 81, 567 Classifications: {'peptide': 81} Link IDs: {'PTRANS': 4, 'TRANS': 76} Chain: "a" Number of atoms: 1706 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1706 Classifications: {'peptide': 220} Link IDs: {'PTRANS': 9, 'TRANS': 210} Chain breaks: 2 Chain: "4" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'UTI': 1} Classifications: {'undetermined': 1} Chain: "5" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'UTI': 1} Classifications: {'undetermined': 1} Chain: "6" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'UTI': 1} Classifications: {'undetermined': 1} Chain: "7" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'UTI': 1} Classifications: {'undetermined': 1} Chain: "8" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'UTI': 1} Classifications: {'undetermined': 1} Chain: "9" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'UTI': 1} Classifications: {'undetermined': 1} Chain: "a" Number of atoms: 40 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 40 Unusual residues: {'UTI': 1} Classifications: {'undetermined': 1} Time building chain proxies: 6.40, per 1000 atoms: 0.90 Number of scatterers: 7089 At special positions: 0 Unit cell: (73, 98.55, 82.49, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) Br 7 34.99 S 33 16.00 F 7 9.00 O 1212 8.00 N 1118 7.00 C 4712 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 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: 2.15 Conformation dependent library (CDL) restraints added in 1.2 seconds 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 1620 Finding SS restraints... Secondary structure from input PDB file: 27 helices and 1 sheets defined 87.8% alpha, 0.4% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.55 Creating SS restraints... Processing helix chain '1' and resid 1 through 42 removed outlier: 4.180A pdb=" N ILE 1 5 " --> pdb=" O MET 1 1 " (cutoff:3.500A) removed outlier: 3.762A pdb=" N ALA 1 34 " --> pdb=" O VAL 1 30 " (cutoff:3.500A) Processing helix chain '1' and resid 45 through 76 removed outlier: 4.161A pdb=" N PHE 1 50 " --> pdb=" O GLN 1 46 " (cutoff:3.500A) removed outlier: 4.768A pdb=" N THR 1 51 " --> pdb=" O GLY 1 47 " (cutoff:3.500A) Proline residue: 1 52 - end of helix removed outlier: 3.537A pdb=" N TYR 1 64 " --> pdb=" O VAL 1 60 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ASN 1 67 " --> pdb=" O ALA 1 63 " (cutoff:3.500A) Processing helix chain '2' and resid 2 through 42 removed outlier: 3.568A pdb=" N GLY 2 29 " --> pdb=" O GLY 2 25 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N ALA 2 34 " --> pdb=" O VAL 2 30 " (cutoff:3.500A) Processing helix chain '2' and resid 45 through 77 removed outlier: 3.529A pdb=" N PHE 2 50 " --> pdb=" O GLN 2 46 " (cutoff:3.500A) removed outlier: 4.849A pdb=" N THR 2 51 " --> pdb=" O GLY 2 47 " (cutoff:3.500A) Proline residue: 2 52 - end of helix removed outlier: 3.619A pdb=" N ALA 2 62 " --> pdb=" O GLY 2 58 " (cutoff:3.500A) removed outlier: 3.508A pdb=" N ASN 2 67 " --> pdb=" O ALA 2 63 " (cutoff:3.500A) Processing helix chain '3' and resid 2 through 42 removed outlier: 3.846A pdb=" N ALA 3 34 " --> pdb=" O VAL 3 30 " (cutoff:3.500A) removed outlier: 3.649A pdb=" N SER 3 37 " --> pdb=" O ASN 3 33 " (cutoff:3.500A) Processing helix chain '3' and resid 45 through 76 removed outlier: 4.776A pdb=" N THR 3 51 " --> pdb=" O GLY 3 47 " (cutoff:3.500A) Proline residue: 3 52 - end of helix removed outlier: 3.532A pdb=" N ILE 3 55 " --> pdb=" O THR 3 51 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N ALA 3 62 " --> pdb=" O GLY 3 58 " (cutoff:3.500A) removed outlier: 3.829A pdb=" N ALA 3 63 " --> pdb=" O LEU 3 59 " (cutoff:3.500A) removed outlier: 3.702A pdb=" N TYR 3 64 " --> pdb=" O VAL 3 60 " (cutoff:3.500A) removed outlier: 3.681A pdb=" N ASN 3 67 " --> pdb=" O ALA 3 63 " (cutoff:3.500A) Processing helix chain '4' and resid 2 through 42 removed outlier: 3.530A pdb=" N ALA 4 34 " --> pdb=" O VAL 4 30 " (cutoff:3.500A) Processing helix chain '4' and resid 45 through 77 removed outlier: 4.762A pdb=" N THR 4 51 " --> pdb=" O GLY 4 47 " (cutoff:3.500A) Proline residue: 4 52 - end of helix removed outlier: 3.789A pdb=" N ILE 4 55 " --> pdb=" O THR 4 51 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N THR 4 56 " --> pdb=" O PRO 4 52 " (cutoff:3.500A) removed outlier: 3.585A pdb=" N ALA 4 63 " --> pdb=" O LEU 4 59 " (cutoff:3.500A) removed outlier: 4.271A pdb=" N ASN 4 67 " --> pdb=" O ALA 4 63 " (cutoff:3.500A) Processing helix chain '5' and resid 2 through 42 removed outlier: 3.557A pdb=" N ILE 5 26 " --> pdb=" O ILE 5 22 " (cutoff:3.500A) removed outlier: 3.927A pdb=" N ALA 5 34 " --> pdb=" O VAL 5 30 " (cutoff:3.500A) Processing helix chain '5' and resid 45 through 78 removed outlier: 3.927A pdb=" N PHE 5 50 " --> pdb=" O GLN 5 46 " (cutoff:3.500A) removed outlier: 4.924A pdb=" N THR 5 51 " --> pdb=" O GLY 5 47 " (cutoff:3.500A) Proline residue: 5 52 - end of helix removed outlier: 3.824A pdb=" N ILE 5 55 " --> pdb=" O THR 5 51 " (cutoff:3.500A) removed outlier: 3.785A pdb=" N ASN 5 67 " --> pdb=" O ALA 5 63 " (cutoff:3.500A) Processing helix chain '6' and resid 2 through 42 removed outlier: 4.022A pdb=" N ALA 6 6 " --> pdb=" O ASP 6 2 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE 6 26 " --> pdb=" O ILE 6 22 " (cutoff:3.500A) removed outlier: 4.049A pdb=" N ALA 6 34 " --> pdb=" O VAL 6 30 " (cutoff:3.500A) removed outlier: 3.520A pdb=" N LEU 6 35 " --> pdb=" O ALA 6 31 " (cutoff:3.500A) Processing helix chain '6' and resid 45 through 76 removed outlier: 3.972A pdb=" N PHE 6 50 " --> pdb=" O GLN 6 46 " (cutoff:3.500A) removed outlier: 5.121A pdb=" N THR 6 51 " --> pdb=" O GLY 6 47 " (cutoff:3.500A) Proline residue: 6 52 - end of helix Processing helix chain '7' and resid 2 through 42 removed outlier: 3.826A pdb=" N ALA 7 34 " --> pdb=" O VAL 7 30 " (cutoff:3.500A) Processing helix chain '7' and resid 45 through 77 removed outlier: 4.347A pdb=" N THR 7 51 " --> pdb=" O GLY 7 47 " (cutoff:3.500A) Proline residue: 7 52 - end of helix removed outlier: 3.841A pdb=" N ALA 7 63 " --> pdb=" O LEU 7 59 " (cutoff:3.500A) Processing helix chain '8' and resid 2 through 42 removed outlier: 3.532A pdb=" N ALA 8 34 " --> pdb=" O VAL 8 30 " (cutoff:3.500A) Processing helix chain '8' and resid 45 through 78 removed outlier: 3.810A pdb=" N PHE 8 50 " --> pdb=" O GLN 8 46 " (cutoff:3.500A) removed outlier: 4.697A pdb=" N THR 8 51 " --> pdb=" O GLY 8 47 " (cutoff:3.500A) Proline residue: 8 52 - end of helix Processing helix chain '9' and resid 2 through 42 removed outlier: 3.532A pdb=" N ALA 9 34 " --> pdb=" O VAL 9 30 " (cutoff:3.500A) Processing helix chain '9' and resid 45 through 76 removed outlier: 4.384A pdb=" N THR 9 51 " --> pdb=" O GLY 9 47 " (cutoff:3.500A) Proline residue: 9 52 - end of helix removed outlier: 3.809A pdb=" N ASN 9 67 " --> pdb=" O ALA 9 63 " (cutoff:3.500A) Processing helix chain 'a' and resid 27 through 51 removed outlier: 5.831A pdb=" N SER a 32 " --> pdb=" O ASP a 28 " (cutoff:3.500A) Processing helix chain 'a' and resid 58 through 79 Processing helix chain 'a' and resid 86 through 104 removed outlier: 3.773A pdb=" N ILE a 98 " --> pdb=" O ILE a 94 " (cutoff:3.500A) Processing helix chain 'a' and resid 105 through 107 No H-bonds generated for 'chain 'a' and resid 105 through 107' Processing helix chain 'a' and resid 128 through 151 removed outlier: 4.080A pdb=" N VAL a 132 " --> pdb=" O ASP a 128 " (cutoff:3.500A) removed outlier: 3.971A pdb=" N ARG a 151 " --> pdb=" O GLY a 147 " (cutoff:3.500A) Processing helix chain 'a' and resid 165 through 167 No H-bonds generated for 'chain 'a' and resid 165 through 167' Processing helix chain 'a' and resid 168 through 201 removed outlier: 4.103A pdb=" N GLU a 176 " --> pdb=" O ASN a 172 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N VAL a 177 " --> pdb=" O LEU a 173 " (cutoff:3.500A) Proline residue: a 180 - end of helix removed outlier: 4.811A pdb=" N GLY a 194 " --> pdb=" O ASN a 190 " (cutoff:3.500A) removed outlier: 4.529A pdb=" N ALA a 199 " --> pdb=" O GLY a 195 " (cutoff:3.500A) Processing helix chain 'a' and resid 202 through 204 No H-bonds generated for 'chain 'a' and resid 202 through 204' Processing helix chain 'a' and resid 209 through 243 removed outlier: 3.844A pdb=" N LEU a 221 " --> pdb=" O LYS a 217 " (cutoff:3.500A) removed outlier: 3.973A pdb=" N PHE a 222 " --> pdb=" O ALA a 218 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'a' and resid 17 through 19 643 hydrogen bonds defined for protein. 1929 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 2.65 Time building geometry restraints manager: 2.44 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.36: 2202 1.36 - 1.50: 2083 1.50 - 1.65: 2894 1.65 - 1.80: 9 1.80 - 1.94: 63 Bond restraints: 7251 Sorted by residual: bond pdb=" C11 UTI 6 600 " pdb=" O13 UTI 6 600 " ideal model delta sigma weight residual 1.334 1.415 -0.081 2.00e-02 2.50e+03 1.63e+01 bond pdb=" C11 UTI 8 600 " pdb=" O13 UTI 8 600 " ideal model delta sigma weight residual 1.334 1.414 -0.080 2.00e-02 2.50e+03 1.61e+01 bond pdb=" C11 UTI 5 600 " pdb=" O13 UTI 5 600 " ideal model delta sigma weight residual 1.334 1.414 -0.080 2.00e-02 2.50e+03 1.60e+01 bond pdb=" C11 UTI 7 600 " pdb=" O13 UTI 7 600 " ideal model delta sigma weight residual 1.334 1.414 -0.080 2.00e-02 2.50e+03 1.59e+01 bond pdb=" C11 UTI 9 600 " pdb=" O13 UTI 9 600 " ideal model delta sigma weight residual 1.334 1.414 -0.080 2.00e-02 2.50e+03 1.59e+01 ... (remaining 7246 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.78: 7839 1.78 - 3.56: 1725 3.56 - 5.34: 292 5.34 - 7.12: 20 7.12 - 8.91: 4 Bond angle restraints: 9880 Sorted by residual: angle pdb=" C MET 2 1 " pdb=" N ASP 2 2 " pdb=" CA ASP 2 2 " ideal model delta sigma weight residual 120.58 128.01 -7.43 1.32e+00 5.74e-01 3.17e+01 angle pdb=" C MET 7 1 " pdb=" N ASP 7 2 " pdb=" CA ASP 7 2 " ideal model delta sigma weight residual 120.09 126.64 -6.55 1.25e+00 6.40e-01 2.74e+01 angle pdb=" CA PHE 7 74 " pdb=" CB PHE 7 74 " pdb=" CG PHE 7 74 " ideal model delta sigma weight residual 113.80 118.60 -4.80 1.00e+00 1.00e+00 2.31e+01 angle pdb=" OE1 GLN 6 42 " pdb=" CD GLN 6 42 " pdb=" NE2 GLN 6 42 " ideal model delta sigma weight residual 122.60 117.83 4.77 1.00e+00 1.00e+00 2.27e+01 angle pdb=" OD1 ASN a 190 " pdb=" CG ASN a 190 " pdb=" ND2 ASN a 190 " ideal model delta sigma weight residual 122.60 117.96 4.64 1.00e+00 1.00e+00 2.15e+01 ... (remaining 9875 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.85: 3796 17.85 - 35.71: 320 35.71 - 53.56: 57 53.56 - 71.42: 6 71.42 - 89.27: 6 Dihedral angle restraints: 4185 sinusoidal: 1613 harmonic: 2572 Sorted by residual: dihedral pdb=" CA ASP a 28 " pdb=" C ASP a 28 " pdb=" N THR a 29 " pdb=" CA THR a 29 " ideal model delta harmonic sigma weight residual 180.00 -151.15 -28.85 0 5.00e+00 4.00e-02 3.33e+01 dihedral pdb=" CA HIS a 15 " pdb=" C HIS a 15 " pdb=" N HIS a 16 " pdb=" CA HIS a 16 " ideal model delta harmonic sigma weight residual 180.00 154.08 25.92 0 5.00e+00 4.00e-02 2.69e+01 dihedral pdb=" CA THR a 27 " pdb=" C THR a 27 " pdb=" N ASP a 28 " pdb=" CA ASP a 28 " ideal model delta harmonic sigma weight residual 180.00 157.49 22.51 0 5.00e+00 4.00e-02 2.03e+01 ... (remaining 4182 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.084: 858 0.084 - 0.169: 222 0.169 - 0.253: 45 0.253 - 0.337: 11 0.337 - 0.421: 1 Chirality restraints: 1137 Sorted by residual: chirality pdb=" C17 UTI a 600 " pdb=" C06 UTI a 600 " pdb=" C18 UTI a 600 " pdb=" C27 UTI a 600 " both_signs ideal model delta sigma weight residual False 2.42 2.84 -0.42 2.00e-01 2.50e+01 4.42e+00 chirality pdb=" CA ARG a 186 " pdb=" N ARG a 186 " pdb=" C ARG a 186 " pdb=" CB ARG a 186 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.64e+00 chirality pdb=" CA PHE 9 54 " pdb=" N PHE 9 54 " pdb=" C PHE 9 54 " pdb=" CB PHE 9 54 " both_signs ideal model delta sigma weight residual False 2.51 2.19 0.32 2.00e-01 2.50e+01 2.52e+00 ... (remaining 1134 not shown) Planarity restraints: 1228 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TYR 3 64 " -0.097 2.00e-02 2.50e+03 5.33e-02 5.67e+01 pdb=" CG TYR 3 64 " 0.029 2.00e-02 2.50e+03 pdb=" CD1 TYR 3 64 " 0.053 2.00e-02 2.50e+03 pdb=" CD2 TYR 3 64 " 0.038 2.00e-02 2.50e+03 pdb=" CE1 TYR 3 64 " 0.019 2.00e-02 2.50e+03 pdb=" CE2 TYR 3 64 " 0.041 2.00e-02 2.50e+03 pdb=" CZ TYR 3 64 " -0.004 2.00e-02 2.50e+03 pdb=" OH TYR 3 64 " -0.078 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE a 239 " 0.079 2.00e-02 2.50e+03 5.60e-02 5.48e+01 pdb=" CG PHE a 239 " -0.025 2.00e-02 2.50e+03 pdb=" CD1 PHE a 239 " -0.056 2.00e-02 2.50e+03 pdb=" CD2 PHE a 239 " -0.067 2.00e-02 2.50e+03 pdb=" CE1 PHE a 239 " -0.013 2.00e-02 2.50e+03 pdb=" CE2 PHE a 239 " -0.003 2.00e-02 2.50e+03 pdb=" CZ PHE a 239 " 0.085 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB PHE 5 70 " -0.073 2.00e-02 2.50e+03 4.69e-02 3.84e+01 pdb=" CG PHE 5 70 " 0.038 2.00e-02 2.50e+03 pdb=" CD1 PHE 5 70 " 0.058 2.00e-02 2.50e+03 pdb=" CD2 PHE 5 70 " 0.048 2.00e-02 2.50e+03 pdb=" CE1 PHE 5 70 " -0.014 2.00e-02 2.50e+03 pdb=" CE2 PHE 5 70 " -0.006 2.00e-02 2.50e+03 pdb=" CZ PHE 5 70 " -0.051 2.00e-02 2.50e+03 ... (remaining 1225 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 955 2.77 - 3.30: 7632 3.30 - 3.84: 11757 3.84 - 4.37: 14378 4.37 - 4.90: 24612 Nonbonded interactions: 59334 Sorted by model distance: nonbonded pdb=" OE2 GLU 5 61 " pdb=" N02 UTI 5 600 " model vdw 2.239 3.120 nonbonded pdb=" O THR 6 78 " pdb=" OG1 THR 6 78 " model vdw 2.328 3.040 nonbonded pdb=" O ALA 1 63 " pdb=" ND2 ASN 1 67 " model vdw 2.352 3.120 nonbonded pdb=" OE1 GLU 9 61 " pdb=" N02 UTI 9 600 " model vdw 2.391 3.120 nonbonded pdb=" ND2 ASN 4 33 " pdb=" O VAL 5 30 " model vdw 2.398 3.120 ... (remaining 59329 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain '1' selection = chain '2' selection = chain '3' selection = (chain '4' and resid 1 through 81) selection = (chain '5' and resid 1 through 81) selection = (chain '6' and resid 1 through 81) selection = (chain '7' and resid 1 through 81) selection = (chain '8' and resid 1 through 81) selection = (chain '9' and resid 1 through 81) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 11.160 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.010 Extract box with map and model: 0.300 Check model and map are aligned: 0.050 Set scattering table: 0.070 Process input model: 22.760 Find NCS groups from input model: 0.260 Set up NCS constraints: 0.030 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 37.250 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8099 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.012 0.081 7251 Z= 0.652 Angle : 1.493 8.905 9880 Z= 1.006 Chirality : 0.081 0.421 1137 Planarity : 0.012 0.093 1228 Dihedral : 13.752 89.269 2565 Min Nonbonded Distance : 2.239 Molprobity Statistics. All-atom Clashscore : 5.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.22 % Favored : 95.78 % Rotamer: Outliers : 0.00 % Allowed : 4.49 % Favored : 95.51 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.56 (0.23), residues: 925 helix: -1.39 (0.16), residues: 758 sheet: None (None), residues: 0 loop : -2.18 (0.43), residues: 167 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.005 TRP a 20 HIS 0.005 0.002 HIS a 144 PHE 0.085 0.011 PHE a 239 TYR 0.097 0.008 TYR 3 64 ARG 0.003 0.000 ARG a 72 Details of bonding type rmsd hydrogen bonds : bond 0.18262 ( 643) hydrogen bonds : angle 8.94558 ( 1929) covalent geometry : bond 0.01164 ( 7251) covalent geometry : angle 1.49337 ( 9880) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 193 time to evaluate : 0.675 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: a 52 THR cc_start: 0.4866 (p) cc_final: 0.4418 (m) REVERT: a 81 MET cc_start: 0.7094 (mmm) cc_final: 0.6843 (mtp) outliers start: 0 outliers final: 0 residues processed: 193 average time/residue: 0.1636 time to fit residues: 43.9501 Evaluate side-chains 158 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 158 time to evaluate : 0.668 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 94 random chunks: chunk 79 optimal weight: 4.9990 chunk 71 optimal weight: 0.7980 chunk 39 optimal weight: 0.9980 chunk 24 optimal weight: 2.9990 chunk 48 optimal weight: 0.6980 chunk 38 optimal weight: 0.9990 chunk 73 optimal weight: 6.9990 chunk 28 optimal weight: 0.8980 chunk 44 optimal weight: 4.9990 chunk 54 optimal weight: 0.9990 chunk 85 optimal weight: 6.9990 overall best weight: 0.8782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 4 46 GLN 8 42 GLN a 102 ASN ** a 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4172 r_free = 0.4172 target = 0.177172 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3675 r_free = 0.3675 target = 0.128579 restraints weight = 7786.524| |-----------------------------------------------------------------------------| r_work (start): 0.3588 rms_B_bonded: 1.89 r_work: 0.3435 rms_B_bonded: 3.03 restraints_weight: 0.5000 r_work: 0.3299 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.3299 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8251 moved from start: 0.2656 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 7251 Z= 0.177 Angle : 0.677 8.665 9880 Z= 0.344 Chirality : 0.045 0.197 1137 Planarity : 0.005 0.052 1228 Dihedral : 8.087 81.986 1214 Min Nonbonded Distance : 2.525 Molprobity Statistics. All-atom Clashscore : 10.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.81 % Favored : 97.19 % Rotamer: Outliers : 1.24 % Allowed : 10.99 % Favored : 87.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.98 (0.28), residues: 925 helix: 1.08 (0.18), residues: 774 sheet: None (None), residues: 0 loop : -1.30 (0.53), residues: 151 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP a 216 HIS 0.002 0.001 HIS a 144 PHE 0.016 0.001 PHE a 192 TYR 0.034 0.003 TYR a 143 ARG 0.003 0.000 ARG 9 48 Details of bonding type rmsd hydrogen bonds : bond 0.04909 ( 643) hydrogen bonds : angle 4.65896 ( 1929) covalent geometry : bond 0.00376 ( 7251) covalent geometry : angle 0.67669 ( 9880) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 161 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 8 poor density : 153 time to evaluate : 0.726 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: 3 61 GLU cc_start: 0.8022 (OUTLIER) cc_final: 0.7184 (mp0) REVERT: 4 61 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8619 (mm-30) REVERT: 4 71 MET cc_start: 0.8567 (tmm) cc_final: 0.7952 (tmm) REVERT: a 61 GLN cc_start: 0.7211 (tp40) cc_final: 0.6280 (tt0) REVERT: a 104 LEU cc_start: 0.7268 (OUTLIER) cc_final: 0.6964 (mt) REVERT: a 243 MET cc_start: 0.6770 (tpt) cc_final: 0.6457 (tpt) outliers start: 8 outliers final: 4 residues processed: 156 average time/residue: 0.1538 time to fit residues: 33.7117 Evaluate side-chains 137 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 6 poor density : 131 time to evaluate : 0.673 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 61 GLU Chi-restraints excluded: chain 4 residue 80 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 80 VAL Chi-restraints excluded: chain a residue 104 LEU Chi-restraints excluded: chain a residue 227 GLN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 94 random chunks: chunk 7 optimal weight: 0.6980 chunk 25 optimal weight: 5.9990 chunk 92 optimal weight: 3.9990 chunk 2 optimal weight: 3.9990 chunk 35 optimal weight: 0.8980 chunk 41 optimal weight: 3.9990 chunk 66 optimal weight: 0.7980 chunk 72 optimal weight: 0.0040 chunk 68 optimal weight: 0.0070 chunk 24 optimal weight: 6.9990 chunk 50 optimal weight: 4.9990 overall best weight: 0.4810 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 70 GLN ** a 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4179 r_free = 0.4179 target = 0.174528 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.124287 restraints weight = 7695.244| |-----------------------------------------------------------------------------| r_work (start): 0.3624 rms_B_bonded: 1.88 r_work: 0.3481 rms_B_bonded: 3.01 restraints_weight: 0.5000 r_work: 0.3346 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.3346 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8200 moved from start: 0.3315 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 7251 Z= 0.145 Angle : 0.632 8.726 9880 Z= 0.310 Chirality : 0.044 0.191 1137 Planarity : 0.005 0.052 1228 Dihedral : 6.908 70.107 1214 Min Nonbonded Distance : 2.540 Molprobity Statistics. All-atom Clashscore : 9.49 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Rotamer: Outliers : 1.55 % Allowed : 14.55 % Favored : 83.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.47 (0.28), residues: 925 helix: 2.10 (0.19), residues: 755 sheet: None (None), residues: 0 loop : -0.45 (0.51), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP a 103 HIS 0.002 0.001 HIS a 164 PHE 0.025 0.001 PHE a 138 TYR 0.034 0.002 TYR a 143 ARG 0.009 0.001 ARG 6 48 Details of bonding type rmsd hydrogen bonds : bond 0.04336 ( 643) hydrogen bonds : angle 4.29629 ( 1929) covalent geometry : bond 0.00294 ( 7251) covalent geometry : angle 0.63220 ( 9880) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 140 time to evaluate : 0.702 Fit side-chains revert: symmetry clash REVERT: 3 61 GLU cc_start: 0.8080 (OUTLIER) cc_final: 0.7267 (mp0) REVERT: 4 61 GLU cc_start: 0.8887 (mm-30) cc_final: 0.8686 (mm-30) REVERT: 4 71 MET cc_start: 0.8454 (tmm) cc_final: 0.7736 (tmm) REVERT: 8 42 GLN cc_start: 0.8003 (mt0) cc_final: 0.7555 (mt0) REVERT: 8 54 PHE cc_start: 0.8330 (m-80) cc_final: 0.8102 (m-80) REVERT: 9 80 VAL cc_start: 0.8420 (OUTLIER) cc_final: 0.8100 (m) REVERT: a 61 GLN cc_start: 0.7195 (tp40) cc_final: 0.6248 (tt0) REVERT: a 238 TYR cc_start: 0.7996 (m-10) cc_final: 0.7658 (m-80) REVERT: a 243 MET cc_start: 0.6499 (tpt) cc_final: 0.6213 (tpt) outliers start: 10 outliers final: 3 residues processed: 145 average time/residue: 0.1818 time to fit residues: 36.4127 Evaluate side-chains 135 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 130 time to evaluate : 0.703 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 61 GLU Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 80 VAL Chi-restraints excluded: chain a residue 12 VAL Chi-restraints excluded: chain a residue 90 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 94 random chunks: chunk 92 optimal weight: 2.9990 chunk 68 optimal weight: 2.9990 chunk 22 optimal weight: 0.5980 chunk 36 optimal weight: 0.6980 chunk 90 optimal weight: 5.9990 chunk 66 optimal weight: 0.8980 chunk 35 optimal weight: 0.6980 chunk 78 optimal weight: 0.9980 chunk 10 optimal weight: 0.6980 chunk 60 optimal weight: 0.5980 chunk 28 optimal weight: 0.3980 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN a 70 GLN ** a 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 227 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4221 r_free = 0.4221 target = 0.175436 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 49)----------------| | r_work = 0.3669 r_free = 0.3669 target = 0.125446 restraints weight = 7788.211| |-----------------------------------------------------------------------------| r_work (start): 0.3640 rms_B_bonded: 1.83 r_work: 0.3502 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.3371 rms_B_bonded: 4.64 restraints_weight: 0.2500 r_work (final): 0.3371 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8242 moved from start: 0.3644 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 7251 Z= 0.145 Angle : 0.619 8.372 9880 Z= 0.302 Chirality : 0.043 0.193 1137 Planarity : 0.005 0.051 1228 Dihedral : 6.093 50.006 1214 Min Nonbonded Distance : 2.524 Molprobity Statistics. All-atom Clashscore : 10.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.70 % Favored : 97.30 % Rotamer: Outliers : 2.48 % Allowed : 15.17 % Favored : 82.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.80 (0.28), residues: 925 helix: 2.36 (0.18), residues: 755 sheet: None (None), residues: 0 loop : -0.54 (0.50), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP a 216 HIS 0.005 0.001 HIS a 144 PHE 0.018 0.001 PHE a 64 TYR 0.023 0.001 TYR a 143 ARG 0.009 0.001 ARG 6 48 Details of bonding type rmsd hydrogen bonds : bond 0.04146 ( 643) hydrogen bonds : angle 4.19658 ( 1929) covalent geometry : bond 0.00303 ( 7251) covalent geometry : angle 0.61908 ( 9880) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 150 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 134 time to evaluate : 0.735 Fit side-chains revert: symmetry clash REVERT: 3 61 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7361 (mp0) REVERT: 6 1 MET cc_start: 0.2775 (mmp) cc_final: 0.2528 (mmp) REVERT: 7 71 MET cc_start: 0.8945 (tmm) cc_final: 0.8717 (tmt) REVERT: 9 80 VAL cc_start: 0.8443 (OUTLIER) cc_final: 0.8155 (m) REVERT: a 11 GLU cc_start: 0.6703 (mt-10) cc_final: 0.6450 (mm-30) REVERT: a 61 GLN cc_start: 0.7192 (tp40) cc_final: 0.6297 (tt0) REVERT: a 104 LEU cc_start: 0.6972 (OUTLIER) cc_final: 0.6625 (mt) REVERT: a 238 TYR cc_start: 0.7961 (m-10) cc_final: 0.7740 (m-80) outliers start: 16 outliers final: 11 residues processed: 142 average time/residue: 0.1862 time to fit residues: 35.7112 Evaluate side-chains 137 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 123 time to evaluate : 0.693 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 73 LEU Chi-restraints excluded: chain 3 residue 61 GLU Chi-restraints excluded: chain 4 residue 80 VAL Chi-restraints excluded: chain 5 residue 42 GLN Chi-restraints excluded: chain 5 residue 73 LEU Chi-restraints excluded: chain 7 residue 5 ILE Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 80 VAL Chi-restraints excluded: chain a residue 12 VAL Chi-restraints excluded: chain a residue 81 MET Chi-restraints excluded: chain a residue 90 LEU Chi-restraints excluded: chain a residue 104 LEU Chi-restraints excluded: chain a residue 107 LEU Chi-restraints excluded: chain a residue 227 GLN Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 94 random chunks: chunk 26 optimal weight: 0.8980 chunk 37 optimal weight: 0.8980 chunk 17 optimal weight: 5.9990 chunk 23 optimal weight: 1.9990 chunk 86 optimal weight: 0.7980 chunk 31 optimal weight: 0.8980 chunk 92 optimal weight: 0.8980 chunk 13 optimal weight: 0.0270 chunk 14 optimal weight: 0.5980 chunk 27 optimal weight: 1.9990 chunk 25 optimal weight: 0.8980 overall best weight: 0.6438 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 8 42 GLN ** a 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4222 r_free = 0.4222 target = 0.178773 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.3715 r_free = 0.3715 target = 0.129493 restraints weight = 7931.089| |-----------------------------------------------------------------------------| r_work (start): 0.3639 rms_B_bonded: 1.86 r_work: 0.3498 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.3368 rms_B_bonded: 4.62 restraints_weight: 0.2500 r_work (final): 0.3368 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8246 moved from start: 0.3823 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 7251 Z= 0.146 Angle : 0.625 8.781 9880 Z= 0.305 Chirality : 0.043 0.187 1137 Planarity : 0.005 0.053 1228 Dihedral : 5.657 38.144 1214 Min Nonbonded Distance : 2.539 Molprobity Statistics. All-atom Clashscore : 10.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.24 % Favored : 96.76 % Rotamer: Outliers : 2.63 % Allowed : 15.79 % Favored : 81.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.01 (0.28), residues: 925 helix: 2.53 (0.18), residues: 755 sheet: None (None), residues: 0 loop : -0.58 (0.49), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP a 216 HIS 0.002 0.001 HIS a 144 PHE 0.017 0.001 PHE a 138 TYR 0.024 0.002 TYR a 131 ARG 0.007 0.001 ARG 6 48 Details of bonding type rmsd hydrogen bonds : bond 0.04116 ( 643) hydrogen bonds : angle 4.17473 ( 1929) covalent geometry : bond 0.00308 ( 7251) covalent geometry : angle 0.62519 ( 9880) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 148 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 131 time to evaluate : 0.695 Fit side-chains REVERT: 1 73 LEU cc_start: 0.8642 (OUTLIER) cc_final: 0.8389 (tp) REVERT: 3 61 GLU cc_start: 0.8181 (OUTLIER) cc_final: 0.7375 (mp0) REVERT: 5 73 LEU cc_start: 0.8534 (OUTLIER) cc_final: 0.6959 (mp) REVERT: 6 1 MET cc_start: 0.2743 (mmp) cc_final: 0.2534 (mmp) REVERT: 9 80 VAL cc_start: 0.8472 (OUTLIER) cc_final: 0.8195 (m) REVERT: a 11 GLU cc_start: 0.6705 (mt-10) cc_final: 0.6452 (mm-30) REVERT: a 61 GLN cc_start: 0.7190 (tp40) cc_final: 0.6299 (tt0) REVERT: a 70 GLN cc_start: 0.8076 (tp-100) cc_final: 0.7702 (tp-100) REVERT: a 104 LEU cc_start: 0.6873 (OUTLIER) cc_final: 0.6572 (mt) REVERT: a 179 LYS cc_start: 0.8522 (mttt) cc_final: 0.7921 (mttt) REVERT: a 238 TYR cc_start: 0.7950 (m-10) cc_final: 0.7664 (m-80) outliers start: 17 outliers final: 9 residues processed: 139 average time/residue: 0.1752 time to fit residues: 33.2820 Evaluate side-chains 132 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 118 time to evaluate : 0.706 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 73 LEU Chi-restraints excluded: chain 3 residue 61 GLU Chi-restraints excluded: chain 4 residue 80 VAL Chi-restraints excluded: chain 5 residue 42 GLN Chi-restraints excluded: chain 5 residue 73 LEU Chi-restraints excluded: chain 7 residue 5 ILE Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 80 VAL Chi-restraints excluded: chain a residue 12 VAL Chi-restraints excluded: chain a residue 81 MET Chi-restraints excluded: chain a residue 90 LEU Chi-restraints excluded: chain a residue 104 LEU Chi-restraints excluded: chain a residue 107 LEU Chi-restraints excluded: chain a residue 227 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 94 random chunks: chunk 68 optimal weight: 4.9990 chunk 33 optimal weight: 2.9990 chunk 49 optimal weight: 1.9990 chunk 8 optimal weight: 6.9990 chunk 38 optimal weight: 0.9980 chunk 92 optimal weight: 3.9990 chunk 28 optimal weight: 0.9990 chunk 32 optimal weight: 0.9990 chunk 89 optimal weight: 3.9990 chunk 2 optimal weight: 0.6980 chunk 63 optimal weight: 0.6980 overall best weight: 0.8784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 42 GLN 8 42 GLN ** a 144 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 227 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4203 r_free = 0.4203 target = 0.173854 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.3657 r_free = 0.3657 target = 0.124234 restraints weight = 7838.981| |-----------------------------------------------------------------------------| r_work (start): 0.3620 rms_B_bonded: 1.82 r_work: 0.3479 rms_B_bonded: 2.93 restraints_weight: 0.5000 r_work: 0.3348 rms_B_bonded: 4.60 restraints_weight: 0.2500 r_work (final): 0.3348 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8273 moved from start: 0.3926 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 7251 Z= 0.158 Angle : 0.629 8.767 9880 Z= 0.309 Chirality : 0.044 0.188 1137 Planarity : 0.005 0.053 1228 Dihedral : 5.530 38.370 1214 Min Nonbonded Distance : 2.491 Molprobity Statistics. All-atom Clashscore : 11.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.35 % Favored : 96.65 % Rotamer: Outliers : 2.01 % Allowed : 17.65 % Favored : 80.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.98 (0.28), residues: 925 helix: 2.52 (0.18), residues: 755 sheet: None (None), residues: 0 loop : -0.67 (0.48), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP a 103 HIS 0.004 0.001 HIS a 144 PHE 0.020 0.001 PHE 1 74 TYR 0.019 0.002 TYR a 143 ARG 0.007 0.001 ARG 6 48 Details of bonding type rmsd hydrogen bonds : bond 0.04224 ( 643) hydrogen bonds : angle 4.21663 ( 1929) covalent geometry : bond 0.00346 ( 7251) covalent geometry : angle 0.62922 ( 9880) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 140 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 127 time to evaluate : 0.720 Fit side-chains REVERT: 3 61 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7340 (mp0) REVERT: 5 73 LEU cc_start: 0.8518 (OUTLIER) cc_final: 0.6928 (mp) REVERT: 6 1 MET cc_start: 0.2752 (mmp) cc_final: 0.2536 (mmp) REVERT: 7 42 GLN cc_start: 0.7685 (mp10) cc_final: 0.7424 (mp10) REVERT: 7 71 MET cc_start: 0.8947 (tmm) cc_final: 0.8660 (tmt) REVERT: 9 80 VAL cc_start: 0.8471 (OUTLIER) cc_final: 0.8198 (m) REVERT: a 11 GLU cc_start: 0.6670 (mt-10) cc_final: 0.6469 (mm-30) REVERT: a 61 GLN cc_start: 0.7168 (tp40) cc_final: 0.6274 (tt0) REVERT: a 70 GLN cc_start: 0.8077 (tp-100) cc_final: 0.7728 (tp-100) REVERT: a 104 LEU cc_start: 0.6897 (OUTLIER) cc_final: 0.6571 (mt) REVERT: a 238 TYR cc_start: 0.7974 (m-10) cc_final: 0.7725 (m-80) REVERT: a 243 MET cc_start: 0.6247 (tpt) cc_final: 0.5908 (mmm) outliers start: 13 outliers final: 7 residues processed: 132 average time/residue: 0.1800 time to fit residues: 32.1487 Evaluate side-chains 130 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 119 time to evaluate : 0.798 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 3 residue 61 GLU Chi-restraints excluded: chain 4 residue 80 VAL Chi-restraints excluded: chain 5 residue 42 GLN Chi-restraints excluded: chain 5 residue 73 LEU Chi-restraints excluded: chain 7 residue 5 ILE Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 80 VAL Chi-restraints excluded: chain a residue 12 VAL Chi-restraints excluded: chain a residue 81 MET Chi-restraints excluded: chain a residue 90 LEU Chi-restraints excluded: chain a residue 104 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 94 random chunks: chunk 1 optimal weight: 1.9990 chunk 33 optimal weight: 2.9990 chunk 43 optimal weight: 0.9990 chunk 87 optimal weight: 1.9990 chunk 75 optimal weight: 0.8980 chunk 38 optimal weight: 0.7980 chunk 81 optimal weight: 2.9990 chunk 42 optimal weight: 0.6980 chunk 48 optimal weight: 0.8980 chunk 46 optimal weight: 0.6980 chunk 47 optimal weight: 0.9980 overall best weight: 0.7980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 227 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4210 r_free = 0.4210 target = 0.174398 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3659 r_free = 0.3659 target = 0.124289 restraints weight = 7743.823| |-----------------------------------------------------------------------------| r_work (start): 0.3626 rms_B_bonded: 1.80 r_work: 0.3486 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.3356 rms_B_bonded: 4.58 restraints_weight: 0.2500 r_work (final): 0.3356 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8267 moved from start: 0.4056 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 7251 Z= 0.154 Angle : 0.638 9.436 9880 Z= 0.312 Chirality : 0.044 0.189 1137 Planarity : 0.005 0.052 1228 Dihedral : 5.494 38.494 1214 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 11.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 2.79 % Allowed : 17.49 % Favored : 79.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.04 (0.27), residues: 925 helix: 2.57 (0.18), residues: 755 sheet: None (None), residues: 0 loop : -0.70 (0.48), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP a 216 HIS 0.002 0.001 HIS a 144 PHE 0.018 0.001 PHE a 138 TYR 0.023 0.002 TYR a 143 ARG 0.009 0.001 ARG 6 48 Details of bonding type rmsd hydrogen bonds : bond 0.04141 ( 643) hydrogen bonds : angle 4.20806 ( 1929) covalent geometry : bond 0.00332 ( 7251) covalent geometry : angle 0.63757 ( 9880) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 143 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 125 time to evaluate : 0.719 Fit side-chains REVERT: 1 61 GLU cc_start: 0.8810 (mm-30) cc_final: 0.8544 (mm-30) REVERT: 3 61 GLU cc_start: 0.8198 (OUTLIER) cc_final: 0.7345 (mp0) REVERT: 5 73 LEU cc_start: 0.8527 (OUTLIER) cc_final: 0.6926 (mp) REVERT: 6 1 MET cc_start: 0.2588 (mmp) cc_final: 0.2323 (mmp) REVERT: 7 42 GLN cc_start: 0.7683 (mp10) cc_final: 0.7480 (mp10) REVERT: 9 80 VAL cc_start: 0.8419 (OUTLIER) cc_final: 0.8149 (m) REVERT: a 61 GLN cc_start: 0.7172 (tp40) cc_final: 0.6318 (tt0) REVERT: a 104 LEU cc_start: 0.6892 (OUTLIER) cc_final: 0.6507 (mt) REVERT: a 179 LYS cc_start: 0.8569 (mttt) cc_final: 0.8081 (mttt) REVERT: a 238 TYR cc_start: 0.8017 (m-10) cc_final: 0.7792 (m-80) outliers start: 18 outliers final: 14 residues processed: 133 average time/residue: 0.1793 time to fit residues: 32.3713 Evaluate side-chains 135 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 117 time to evaluate : 0.710 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 78 THR Chi-restraints excluded: chain 2 residue 44 GLU Chi-restraints excluded: chain 3 residue 5 ILE Chi-restraints excluded: chain 3 residue 61 GLU Chi-restraints excluded: chain 4 residue 80 VAL Chi-restraints excluded: chain 5 residue 42 GLN Chi-restraints excluded: chain 5 residue 73 LEU Chi-restraints excluded: chain 7 residue 5 ILE Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 80 VAL Chi-restraints excluded: chain a residue 12 VAL Chi-restraints excluded: chain a residue 81 MET Chi-restraints excluded: chain a residue 90 LEU Chi-restraints excluded: chain a residue 104 LEU Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 177 VAL Chi-restraints excluded: chain a residue 227 GLN Chi-restraints excluded: chain a residue 239 PHE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 94 random chunks: chunk 70 optimal weight: 2.9990 chunk 42 optimal weight: 0.7980 chunk 36 optimal weight: 0.9990 chunk 90 optimal weight: 3.9990 chunk 87 optimal weight: 0.9980 chunk 85 optimal weight: 10.0000 chunk 47 optimal weight: 0.8980 chunk 91 optimal weight: 0.9980 chunk 2 optimal weight: 0.9980 chunk 6 optimal weight: 0.6980 chunk 37 optimal weight: 0.0070 overall best weight: 0.6798 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 8 42 GLN a 227 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4204 r_free = 0.4204 target = 0.174419 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.3677 r_free = 0.3677 target = 0.124639 restraints weight = 7740.386| |-----------------------------------------------------------------------------| r_work (start): 0.3639 rms_B_bonded: 1.80 r_work: 0.3498 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.3366 rms_B_bonded: 4.60 restraints_weight: 0.2500 r_work (final): 0.3366 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8249 moved from start: 0.4175 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 7251 Z= 0.148 Angle : 0.646 9.525 9880 Z= 0.314 Chirality : 0.044 0.186 1137 Planarity : 0.005 0.051 1228 Dihedral : 5.419 38.042 1214 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 11.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.68 % Favored : 96.32 % Rotamer: Outliers : 3.25 % Allowed : 17.49 % Favored : 79.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.14 (0.27), residues: 925 helix: 2.65 (0.18), residues: 755 sheet: None (None), residues: 0 loop : -0.71 (0.47), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP a 216 HIS 0.008 0.002 HIS a 144 PHE 0.019 0.001 PHE 1 74 TYR 0.024 0.002 TYR a 143 ARG 0.007 0.001 ARG 6 48 Details of bonding type rmsd hydrogen bonds : bond 0.04109 ( 643) hydrogen bonds : angle 4.19734 ( 1929) covalent geometry : bond 0.00317 ( 7251) covalent geometry : angle 0.64620 ( 9880) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 144 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 123 time to evaluate : 0.738 Fit side-chains REVERT: 1 1 MET cc_start: 0.8112 (tpt) cc_final: 0.7826 (tpp) REVERT: 1 61 GLU cc_start: 0.8804 (mm-30) cc_final: 0.8530 (mm-30) REVERT: 3 61 GLU cc_start: 0.8200 (OUTLIER) cc_final: 0.7349 (mp0) REVERT: 5 73 LEU cc_start: 0.8498 (OUTLIER) cc_final: 0.6916 (mp) REVERT: 7 71 MET cc_start: 0.8939 (tmm) cc_final: 0.8723 (tmt) REVERT: 9 80 VAL cc_start: 0.8405 (OUTLIER) cc_final: 0.8147 (m) REVERT: a 61 GLN cc_start: 0.7126 (tp40) cc_final: 0.6290 (tt0) REVERT: a 104 LEU cc_start: 0.6850 (OUTLIER) cc_final: 0.6398 (tp) REVERT: a 238 TYR cc_start: 0.8023 (m-10) cc_final: 0.7783 (m-80) outliers start: 21 outliers final: 15 residues processed: 134 average time/residue: 0.1680 time to fit residues: 31.0489 Evaluate side-chains 137 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 118 time to evaluate : 0.667 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 78 THR Chi-restraints excluded: chain 2 residue 44 GLU Chi-restraints excluded: chain 3 residue 5 ILE Chi-restraints excluded: chain 3 residue 61 GLU Chi-restraints excluded: chain 4 residue 80 VAL Chi-restraints excluded: chain 5 residue 42 GLN Chi-restraints excluded: chain 5 residue 73 LEU Chi-restraints excluded: chain 7 residue 5 ILE Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 80 VAL Chi-restraints excluded: chain a residue 12 VAL Chi-restraints excluded: chain a residue 81 MET Chi-restraints excluded: chain a residue 90 LEU Chi-restraints excluded: chain a residue 104 LEU Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 177 VAL Chi-restraints excluded: chain a residue 227 GLN Chi-restraints excluded: chain a residue 239 PHE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 94 random chunks: chunk 21 optimal weight: 0.5980 chunk 48 optimal weight: 0.9980 chunk 9 optimal weight: 2.9990 chunk 91 optimal weight: 3.9990 chunk 5 optimal weight: 0.9980 chunk 14 optimal weight: 0.8980 chunk 19 optimal weight: 0.9990 chunk 87 optimal weight: 4.9990 chunk 50 optimal weight: 2.9990 chunk 35 optimal weight: 0.9990 chunk 15 optimal weight: 0.6980 overall best weight: 0.8380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 9 46 GLN a 227 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4209 r_free = 0.4209 target = 0.174744 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3668 r_free = 0.3668 target = 0.125094 restraints weight = 7814.252| |-----------------------------------------------------------------------------| r_work (start): 0.3633 rms_B_bonded: 1.82 r_work: 0.3493 rms_B_bonded: 2.91 restraints_weight: 0.5000 r_work: 0.3357 rms_B_bonded: 4.62 restraints_weight: 0.2500 r_work (final): 0.3357 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8263 moved from start: 0.4237 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 7251 Z= 0.159 Angle : 0.662 9.595 9880 Z= 0.326 Chirality : 0.045 0.191 1137 Planarity : 0.005 0.052 1228 Dihedral : 5.443 37.832 1214 Min Nonbonded Distance : 2.511 Molprobity Statistics. All-atom Clashscore : 11.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.57 % Favored : 96.43 % Rotamer: Outliers : 3.25 % Allowed : 17.80 % Favored : 78.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.12 (0.27), residues: 925 helix: 2.64 (0.18), residues: 755 sheet: None (None), residues: 0 loop : -0.73 (0.47), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP a 216 HIS 0.004 0.001 HIS a 144 PHE 0.019 0.001 PHE 1 74 TYR 0.026 0.002 TYR a 143 ARG 0.010 0.001 ARG 6 48 Details of bonding type rmsd hydrogen bonds : bond 0.04185 ( 643) hydrogen bonds : angle 4.22425 ( 1929) covalent geometry : bond 0.00349 ( 7251) covalent geometry : angle 0.66193 ( 9880) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 142 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 121 time to evaluate : 0.661 Fit side-chains REVERT: 1 1 MET cc_start: 0.8062 (tpt) cc_final: 0.7833 (tpp) REVERT: 3 61 GLU cc_start: 0.8240 (OUTLIER) cc_final: 0.7388 (mp0) REVERT: 5 1 MET cc_start: 0.5926 (ptp) cc_final: 0.5491 (ptm) REVERT: 5 73 LEU cc_start: 0.8520 (OUTLIER) cc_final: 0.6936 (mp) REVERT: 9 80 VAL cc_start: 0.8415 (OUTLIER) cc_final: 0.8156 (m) REVERT: a 61 GLN cc_start: 0.7125 (tp40) cc_final: 0.6291 (tt0) REVERT: a 70 GLN cc_start: 0.8108 (tp-100) cc_final: 0.7792 (tp-100) REVERT: a 104 LEU cc_start: 0.6857 (OUTLIER) cc_final: 0.6403 (tp) REVERT: a 238 TYR cc_start: 0.7987 (m-10) cc_final: 0.7747 (m-80) outliers start: 21 outliers final: 15 residues processed: 133 average time/residue: 0.1804 time to fit residues: 32.6092 Evaluate side-chains 136 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 117 time to evaluate : 0.662 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 78 THR Chi-restraints excluded: chain 2 residue 44 GLU Chi-restraints excluded: chain 3 residue 5 ILE Chi-restraints excluded: chain 3 residue 61 GLU Chi-restraints excluded: chain 4 residue 80 VAL Chi-restraints excluded: chain 5 residue 42 GLN Chi-restraints excluded: chain 5 residue 73 LEU Chi-restraints excluded: chain 7 residue 5 ILE Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 80 VAL Chi-restraints excluded: chain a residue 12 VAL Chi-restraints excluded: chain a residue 81 MET Chi-restraints excluded: chain a residue 90 LEU Chi-restraints excluded: chain a residue 104 LEU Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 177 VAL Chi-restraints excluded: chain a residue 227 GLN Chi-restraints excluded: chain a residue 239 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 94 random chunks: chunk 31 optimal weight: 0.9980 chunk 87 optimal weight: 1.9990 chunk 50 optimal weight: 2.9990 chunk 36 optimal weight: 1.9990 chunk 3 optimal weight: 0.8980 chunk 84 optimal weight: 1.9990 chunk 23 optimal weight: 1.9990 chunk 9 optimal weight: 0.9980 chunk 37 optimal weight: 0.0970 chunk 78 optimal weight: 0.8980 chunk 79 optimal weight: 0.9990 overall best weight: 0.7778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 227 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4210 r_free = 0.4210 target = 0.174974 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3667 r_free = 0.3667 target = 0.124934 restraints weight = 7862.064| |-----------------------------------------------------------------------------| r_work (start): 0.3634 rms_B_bonded: 1.83 r_work: 0.3489 rms_B_bonded: 2.94 restraints_weight: 0.5000 r_work: 0.3356 rms_B_bonded: 4.65 restraints_weight: 0.2500 r_work (final): 0.3356 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8262 moved from start: 0.4279 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 7251 Z= 0.156 Angle : 0.664 9.630 9880 Z= 0.325 Chirality : 0.044 0.187 1137 Planarity : 0.005 0.057 1228 Dihedral : 5.404 37.774 1214 Min Nonbonded Distance : 2.505 Molprobity Statistics. All-atom Clashscore : 11.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.89 % Favored : 96.11 % Rotamer: Outliers : 3.10 % Allowed : 17.96 % Favored : 78.95 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.15 (0.27), residues: 925 helix: 2.66 (0.18), residues: 755 sheet: None (None), residues: 0 loop : -0.72 (0.47), residues: 170 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP a 216 HIS 0.004 0.001 HIS a 144 PHE 0.023 0.001 PHE 1 74 TYR 0.027 0.002 TYR a 143 ARG 0.008 0.001 ARG 6 48 Details of bonding type rmsd hydrogen bonds : bond 0.04189 ( 643) hydrogen bonds : angle 4.23062 ( 1929) covalent geometry : bond 0.00340 ( 7251) covalent geometry : angle 0.66424 ( 9880) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 1850 Ramachandran restraints generated. 925 Oldfield, 0 Emsley, 925 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 136 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 116 time to evaluate : 0.679 Fit side-chains REVERT: 3 61 GLU cc_start: 0.8218 (OUTLIER) cc_final: 0.7358 (mp0) REVERT: 5 1 MET cc_start: 0.5938 (ptp) cc_final: 0.5452 (ptm) REVERT: 5 73 LEU cc_start: 0.8522 (OUTLIER) cc_final: 0.6944 (mp) REVERT: 9 80 VAL cc_start: 0.8398 (OUTLIER) cc_final: 0.8154 (m) REVERT: a 61 GLN cc_start: 0.7093 (tp40) cc_final: 0.6238 (tt0) REVERT: a 70 GLN cc_start: 0.8113 (tp-100) cc_final: 0.7814 (tp-100) REVERT: a 104 LEU cc_start: 0.6864 (OUTLIER) cc_final: 0.6359 (tp) outliers start: 20 outliers final: 16 residues processed: 126 average time/residue: 0.1725 time to fit residues: 29.7935 Evaluate side-chains 136 residues out of total 646 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 116 time to evaluate : 0.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 1 residue 78 THR Chi-restraints excluded: chain 2 residue 44 GLU Chi-restraints excluded: chain 3 residue 5 ILE Chi-restraints excluded: chain 3 residue 61 GLU Chi-restraints excluded: chain 4 residue 80 VAL Chi-restraints excluded: chain 5 residue 42 GLN Chi-restraints excluded: chain 5 residue 73 LEU Chi-restraints excluded: chain 7 residue 5 ILE Chi-restraints excluded: chain 8 residue 57 VAL Chi-restraints excluded: chain 8 residue 80 VAL Chi-restraints excluded: chain 9 residue 68 LEU Chi-restraints excluded: chain 9 residue 80 VAL Chi-restraints excluded: chain a residue 12 VAL Chi-restraints excluded: chain a residue 81 MET Chi-restraints excluded: chain a residue 90 LEU Chi-restraints excluded: chain a residue 104 LEU Chi-restraints excluded: chain a residue 174 VAL Chi-restraints excluded: chain a residue 177 VAL Chi-restraints excluded: chain a residue 227 GLN Chi-restraints excluded: chain a residue 239 PHE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 94 random chunks: chunk 52 optimal weight: 8.9990 chunk 88 optimal weight: 7.9990 chunk 12 optimal weight: 0.6980 chunk 86 optimal weight: 2.9990 chunk 39 optimal weight: 0.3980 chunk 3 optimal weight: 0.6980 chunk 79 optimal weight: 3.9990 chunk 28 optimal weight: 1.9990 chunk 8 optimal weight: 4.9990 chunk 67 optimal weight: 0.9980 chunk 17 optimal weight: 5.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: a 227 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4195 r_free = 0.4195 target = 0.173952 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 59)----------------| | r_work = 0.3666 r_free = 0.3666 target = 0.124760 restraints weight = 7724.963| |-----------------------------------------------------------------------------| r_work (start): 0.3623 rms_B_bonded: 1.77 r_work: 0.3480 rms_B_bonded: 2.88 restraints_weight: 0.5000 r_work: 0.3351 rms_B_bonded: 4.51 restraints_weight: 0.2500 r_work (final): 0.3351 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8275 moved from start: 0.4295 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 7251 Z= 0.168 Angle : 0.674 9.475 9880 Z= 0.331 Chirality : 0.045 0.202 1137 Planarity : 0.005 0.052 1228 Dihedral : 5.479 37.585 1214 Min Nonbonded Distance : 2.476 Molprobity Statistics. All-atom Clashscore : 11.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.89 % Favored : 96.11 % Rotamer: Outliers : 2.94 % Allowed : 18.42 % Favored : 78.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.09 (0.27), residues: 925 helix: 2.60 (0.18), residues: 756 sheet: None (None), residues: 0 loop : -0.69 (0.47), residues: 169 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP a 103 HIS 0.004 0.001 HIS a 144 PHE 0.024 0.001 PHE 1 74 TYR 0.044 0.002 TYR a 238 ARG 0.008 0.001 ARG a 72 Details of bonding type rmsd hydrogen bonds : bond 0.04275 ( 643) hydrogen bonds : angle 4.26295 ( 1929) covalent geometry : bond 0.00372 ( 7251) covalent geometry : angle 0.67413 ( 9880) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4521.10 seconds wall clock time: 78 minutes 58.15 seconds (4738.15 seconds total)