Starting phenix.real_space_refine on Thu Feb 13 14:57:57 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/7f02_31394/02_2025/7f02_31394.cif Found real_map, /net/cci-nas-00/data/ceres_data/7f02_31394/02_2025/7f02_31394.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.24 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/7f02_31394/02_2025/7f02_31394.map" default_real_map = "/net/cci-nas-00/data/ceres_data/7f02_31394/02_2025/7f02_31394.map" model { file = "/net/cci-nas-00/data/ceres_data/7f02_31394/02_2025/7f02_31394.cif" } default_model = "/net/cci-nas-00/data/ceres_data/7f02_31394/02_2025/7f02_31394.cif" } resolution = 3.24 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= 0.002 sd= 0.047 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 P 3 5.49 5 Mg 2 5.21 5 S 46 5.16 5 C 5778 2.51 5 N 1505 2.21 5 O 1501 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 13 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5592/modules/chem_data/mon_lib" Total number of atoms: 8835 Number of models: 1 Model: "" Number of chains: 9 Chain: "A" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1586 Classifications: {'peptide': 202} Link IDs: {'PTRANS': 6, 'TRANS': 195} Chain: "B" Number of atoms: 1663 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1663 Classifications: {'peptide': 220} Link IDs: {'PTRANS': 16, 'TRANS': 203} Chain: "C" Number of atoms: 1848 Number of conformers: 1 Conformer: "" Number of residues, atoms: 231, 1848 Classifications: {'peptide': 231} Link IDs: {'PTRANS': 11, 'TRANS': 219} Chain: "D" Number of atoms: 434 Number of conformers: 1 Conformer: "" Number of residues, atoms: 55, 434 Classifications: {'peptide': 55} Link IDs: {'PTRANS': 2, 'TRANS': 52} Chain: "E" Number of atoms: 1586 Number of conformers: 1 Conformer: "" Number of residues, atoms: 202, 1586 Classifications: {'peptide': 202} Link IDs: {'PTRANS': 6, 'TRANS': 195} Chain: "F" Number of atoms: 1663 Number of conformers: 1 Conformer: "" Number of residues, atoms: 220, 1663 Classifications: {'peptide': 220} Link IDs: {'PTRANS': 16, 'TRANS': 203} Chain: "A" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 6 Unusual residues: {' MG': 1, 'PO4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "C" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'3PE': 1} Classifications: {'undetermined': 1} Unresolved non-hydrogen bonds: 8 Unresolved non-hydrogen angles: 8 Unresolved non-hydrogen dihedrals: 8 Chain: "E" Number of atoms: 6 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 6 Unusual residues: {' MG': 1, 'PO4': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Time building chain proxies: 5.78, per 1000 atoms: 0.65 Number of scatterers: 8835 At special positions: 0 Unit cell: (98.176, 99.008, 118.976, 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) S 46 16.00 P 3 15.00 Mg 2 11.99 O 1501 8.00 N 1505 7.00 C 5778 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: 2.35 Conformation dependent library (CDL) restraints added in 979.9 milliseconds 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2084 Finding SS restraints... Secondary structure from input PDB file: 57 helices and 6 sheets defined 64.8% alpha, 4.9% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.87 Creating SS restraints... Processing helix chain 'A' and resid 39 through 48 removed outlier: 3.582A pdb=" N LEU A 44 " --> pdb=" O LYS A 40 " (cutoff:3.500A) removed outlier: 3.800A pdb=" N THR A 48 " --> pdb=" O LEU A 44 " (cutoff:3.500A) Processing helix chain 'A' and resid 65 through 69 Processing helix chain 'A' and resid 90 through 99 Processing helix chain 'A' and resid 105 through 115 removed outlier: 3.873A pdb=" N GLY A 115 " --> pdb=" O LEU A 111 " (cutoff:3.500A) Processing helix chain 'A' and resid 129 through 138 removed outlier: 3.569A pdb=" N ARG A 133 " --> pdb=" O ALA A 129 " (cutoff:3.500A) Processing helix chain 'A' and resid 158 through 176 removed outlier: 3.609A pdb=" N GLN A 171 " --> pdb=" O GLN A 167 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N HIS A 172 " --> pdb=" O ARG A 168 " (cutoff:3.500A) removed outlier: 3.774A pdb=" N THR A 173 " --> pdb=" O MET A 169 " (cutoff:3.500A) removed outlier: 5.040A pdb=" N GLU A 174 " --> pdb=" O ALA A 170 " (cutoff:3.500A) removed outlier: 4.080A pdb=" N GLN A 175 " --> pdb=" O GLN A 171 " (cutoff:3.500A) removed outlier: 3.770A pdb=" N GLY A 176 " --> pdb=" O HIS A 172 " (cutoff:3.500A) Processing helix chain 'B' and resid 2 through 15 Processing helix chain 'B' and resid 22 through 34 Processing helix chain 'B' and resid 35 through 40 Processing helix chain 'B' and resid 42 through 47 Processing helix chain 'B' and resid 49 through 76 removed outlier: 3.775A pdb=" N GLU B 67 " --> pdb=" O LEU B 63 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ARG B 68 " --> pdb=" O LEU B 64 " (cutoff:3.500A) removed outlier: 3.680A pdb=" N PHE B 70 " --> pdb=" O LEU B 66 " (cutoff:3.500A) removed outlier: 5.063A pdb=" N ASP B 72 " --> pdb=" O ARG B 68 " (cutoff:3.500A) removed outlier: 5.281A pdb=" N ASP B 73 " --> pdb=" O LEU B 69 " (cutoff:3.500A) removed outlier: 3.764A pdb=" N GLN B 75 " --> pdb=" O ARG B 71 " (cutoff:3.500A) removed outlier: 4.359A pdb=" N ASP B 76 " --> pdb=" O ASP B 72 " (cutoff:3.500A) Processing helix chain 'B' and resid 79 through 84 Processing helix chain 'B' and resid 88 through 105 removed outlier: 3.542A pdb=" N ALA B 95 " --> pdb=" O ALA B 91 " (cutoff:3.500A) removed outlier: 3.904A pdb=" N LYS B 96 " --> pdb=" O VAL B 92 " (cutoff:3.500A) removed outlier: 3.675A pdb=" N MET B 102 " --> pdb=" O MET B 98 " (cutoff:3.500A) Processing helix chain 'B' and resid 105 through 119 Proline residue: B 113 - end of helix removed outlier: 3.802A pdb=" N MET B 117 " --> pdb=" O PRO B 113 " (cutoff:3.500A) removed outlier: 3.607A pdb=" N LEU B 119 " --> pdb=" O VAL B 115 " (cutoff:3.500A) Processing helix chain 'B' and resid 123 through 134 removed outlier: 3.764A pdb=" N VAL B 128 " --> pdb=" O TYR B 124 " (cutoff:3.500A) removed outlier: 4.156A pdb=" N MET B 129 " --> pdb=" O GLY B 125 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N LEU B 133 " --> pdb=" O MET B 129 " (cutoff:3.500A) Processing helix chain 'B' and resid 136 through 154 removed outlier: 3.687A pdb=" N GLY B 141 " --> pdb=" O THR B 137 " (cutoff:3.500A) Proline residue: B 146 - end of helix removed outlier: 3.535A pdb=" N LEU B 150 " --> pdb=" O PRO B 146 " (cutoff:3.500A) Processing helix chain 'B' and resid 158 through 165 removed outlier: 3.904A pdb=" N ILE B 163 " --> pdb=" O LEU B 160 " (cutoff:3.500A) removed outlier: 3.796A pdb=" N LEU B 164 " --> pdb=" O LEU B 161 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N VAL B 165 " --> pdb=" O SER B 162 " (cutoff:3.500A) Processing helix chain 'B' and resid 166 through 168 No H-bonds generated for 'chain 'B' and resid 166 through 168' Processing helix chain 'B' and resid 169 through 180 removed outlier: 3.505A pdb=" N ALA B 178 " --> pdb=" O ILE B 174 " (cutoff:3.500A) Processing helix chain 'B' and resid 180 through 185 Processing helix chain 'B' and resid 190 through 204 removed outlier: 4.437A pdb=" N LEU B 196 " --> pdb=" O TYR B 192 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N GLY B 197 " --> pdb=" O LEU B 193 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ALA B 198 " --> pdb=" O ALA B 194 " (cutoff:3.500A) Processing helix chain 'B' and resid 206 through 220 Processing helix chain 'C' and resid 13 through 18 Processing helix chain 'C' and resid 20 through 28 removed outlier: 4.615A pdb=" N TRP C 24 " --> pdb=" O TRP C 20 " (cutoff:3.500A) Processing helix chain 'C' and resid 32 through 37 Processing helix chain 'C' and resid 56 through 61 Processing helix chain 'C' and resid 61 through 69 removed outlier: 3.509A pdb=" N TRP C 66 " --> pdb=" O PRO C 62 " (cutoff:3.500A) removed outlier: 3.704A pdb=" N SER C 67 " --> pdb=" O ALA C 63 " (cutoff:3.500A) removed outlier: 3.528A pdb=" N MET C 68 " --> pdb=" O ALA C 64 " (cutoff:3.500A) Processing helix chain 'C' and resid 70 through 84 removed outlier: 3.915A pdb=" N VAL C 76 " --> pdb=" O ALA C 72 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N GLY C 81 " --> pdb=" O ALA C 77 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N TRP C 84 " --> pdb=" O ILE C 80 " (cutoff:3.500A) Processing helix chain 'C' and resid 86 through 96 removed outlier: 3.673A pdb=" N ALA C 92 " --> pdb=" O MET C 88 " (cutoff:3.500A) removed outlier: 3.983A pdb=" N VAL C 93 " --> pdb=" O ALA C 89 " (cutoff:3.500A) removed outlier: 3.905A pdb=" N ALA C 94 " --> pdb=" O ASN C 90 " (cutoff:3.500A) Processing helix chain 'C' and resid 96 through 120 Proline residue: C 117 - end of helix Processing helix chain 'C' and resid 126 through 147 removed outlier: 4.113A pdb=" N GLU C 132 " --> pdb=" O ARG C 128 " (cutoff:3.500A) Processing helix chain 'C' and resid 154 through 185 Proline residue: C 171 - end of helix removed outlier: 3.644A pdb=" N TRP C 179 " --> pdb=" O TYR C 175 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR C 182 " --> pdb=" O GLU C 178 " (cutoff:3.500A) Processing helix chain 'C' and resid 195 through 198 Processing helix chain 'C' and resid 199 through 226 removed outlier: 3.724A pdb=" N LEU C 226 " --> pdb=" O ARG C 222 " (cutoff:3.500A) Processing helix chain 'C' and resid 232 through 237 removed outlier: 4.210A pdb=" N GLU C 237 " --> pdb=" O TRP C 234 " (cutoff:3.500A) Processing helix chain 'D' and resid 17 through 54 Proline residue: D 31 - end of helix removed outlier: 4.222A pdb=" N LEU D 47 " --> pdb=" O HIS D 43 " (cutoff:3.500A) Processing helix chain 'E' and resid 39 through 49 Processing helix chain 'E' and resid 90 through 98 removed outlier: 3.570A pdb=" N ASN E 94 " --> pdb=" O THR E 90 " (cutoff:3.500A) removed outlier: 3.734A pdb=" N LEU E 95 " --> pdb=" O ALA E 91 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N PHE E 97 " --> pdb=" O GLU E 93 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N TYR E 98 " --> pdb=" O ASN E 94 " (cutoff:3.500A) Processing helix chain 'E' and resid 106 through 115 Processing helix chain 'E' and resid 123 through 127 Processing helix chain 'E' and resid 128 through 138 removed outlier: 4.001A pdb=" N ARG E 133 " --> pdb=" O ALA E 129 " (cutoff:3.500A) removed outlier: 3.791A pdb=" N ARG E 134 " --> pdb=" O GLY E 130 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N ALA E 136 " --> pdb=" O GLN E 132 " (cutoff:3.500A) Processing helix chain 'E' and resid 139 through 142 Processing helix chain 'E' and resid 161 through 176 removed outlier: 3.774A pdb=" N GLN E 167 " --> pdb=" O ASP E 163 " (cutoff:3.500A) removed outlier: 5.228A pdb=" N ALA E 170 " --> pdb=" O THR E 166 " (cutoff:3.500A) removed outlier: 3.781A pdb=" N GLN E 171 " --> pdb=" O GLN E 167 " (cutoff:3.500A) removed outlier: 3.690A pdb=" N GLU E 174 " --> pdb=" O ALA E 170 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY E 176 " --> pdb=" O HIS E 172 " (cutoff:3.500A) Processing helix chain 'F' and resid 2 through 17 removed outlier: 3.588A pdb=" N ARG F 16 " --> pdb=" O ARG F 12 " (cutoff:3.500A) Processing helix chain 'F' and resid 22 through 39 removed outlier: 3.833A pdb=" N PHE F 35 " --> pdb=" O VAL F 31 " (cutoff:3.500A) Proline residue: F 36 - end of helix Processing helix chain 'F' and resid 42 through 66 Proline residue: F 51 - end of helix removed outlier: 3.710A pdb=" N TRP F 55 " --> pdb=" O PRO F 51 " (cutoff:3.500A) Processing helix chain 'F' and resid 67 through 69 No H-bonds generated for 'chain 'F' and resid 67 through 69' Processing helix chain 'F' and resid 70 through 75 removed outlier: 4.120A pdb=" N GLN F 75 " --> pdb=" O ARG F 71 " (cutoff:3.500A) Processing helix chain 'F' and resid 88 through 104 Processing helix chain 'F' and resid 104 through 111 removed outlier: 3.801A pdb=" N LEU F 111 " --> pdb=" O PRO F 107 " (cutoff:3.500A) Processing helix chain 'F' and resid 111 through 120 Processing helix chain 'F' and resid 122 through 135 Processing helix chain 'F' and resid 136 through 152 Proline residue: F 146 - end of helix Processing helix chain 'F' and resid 158 through 166 Processing helix chain 'F' and resid 169 through 182 Processing helix chain 'F' and resid 190 through 205 removed outlier: 3.584A pdb=" N ILE F 195 " --> pdb=" O GLY F 191 " (cutoff:3.500A) removed outlier: 3.696A pdb=" N LEU F 196 " --> pdb=" O TYR F 192 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N LEU F 199 " --> pdb=" O ILE F 195 " (cutoff:3.500A) Processing helix chain 'F' and resid 206 through 220 Processing sheet with id=AA1, first strand: chain 'A' and resid 17 through 20 removed outlier: 4.085A pdb=" N PHE A 17 " --> pdb=" O CYS A 9 " (cutoff:3.500A) removed outlier: 5.819A pdb=" N LEU A 7 " --> pdb=" O GLY A 19 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N GLU A 57 " --> pdb=" O ARG A 5 " (cutoff:3.500A) removed outlier: 4.499A pdb=" N LEU A 7 " --> pdb=" O ALA A 55 " (cutoff:3.500A) removed outlier: 6.449A pdb=" N ALA A 55 " --> pdb=" O LEU A 7 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 77 through 79 removed outlier: 6.390A pdb=" N LEU A 77 " --> pdb=" O ILE A 149 " (cutoff:3.500A) removed outlier: 6.525A pdb=" N TRP A 29 " --> pdb=" O ARG A 195 " (cutoff:3.500A) removed outlier: 7.590A pdb=" N ILE A 197 " --> pdb=" O TRP A 29 " (cutoff:3.500A) removed outlier: 6.329A pdb=" N GLN A 31 " --> pdb=" O ILE A 197 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'A' and resid 59 through 60 Processing sheet with id=AA4, first strand: chain 'E' and resid 15 through 20 removed outlier: 6.023A pdb=" N SER E 18 " --> pdb=" O CYS E 9 " (cutoff:3.500A) removed outlier: 7.705A pdb=" N CYS E 9 " --> pdb=" O SER E 18 " (cutoff:3.500A) removed outlier: 4.305A pdb=" N LEU E 7 " --> pdb=" O ALA E 55 " (cutoff:3.500A) removed outlier: 6.768A pdb=" N ALA E 55 " --> pdb=" O LEU E 7 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'E' and resid 77 through 79 removed outlier: 6.143A pdb=" N LEU E 77 " --> pdb=" O ILE E 149 " (cutoff:3.500A) removed outlier: 6.517A pdb=" N GLU E 28 " --> pdb=" O VAL E 179 " (cutoff:3.500A) removed outlier: 7.506A pdb=" N LEU E 181 " --> pdb=" O GLU E 28 " (cutoff:3.500A) removed outlier: 6.524A pdb=" N VAL E 30 " --> pdb=" O LEU E 181 " (cutoff:3.500A) removed outlier: 6.278A pdb=" N TRP E 29 " --> pdb=" O ARG E 195 " (cutoff:3.500A) removed outlier: 7.303A pdb=" N ILE E 197 " --> pdb=" O TRP E 29 " (cutoff:3.500A) removed outlier: 6.224A pdb=" N GLN E 31 " --> pdb=" O ILE E 197 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'E' and resid 59 through 60 438 hydrogen bonds defined for protein. 1272 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: 2.32 Time building geometry restraints manager: 2.57 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.18 - 1.31: 1353 1.31 - 1.43: 2403 1.43 - 1.56: 5199 1.56 - 1.69: 2 1.69 - 1.81: 87 Bond restraints: 9044 Sorted by residual: bond pdb=" C11 3PE C 302 " pdb=" O13 3PE C 302 " ideal model delta sigma weight residual 1.408 1.486 -0.078 2.00e-02 2.50e+03 1.51e+01 bond pdb=" O3 PO4 E 301 " pdb=" P PO4 E 301 " ideal model delta sigma weight residual 1.569 1.506 0.063 2.00e-02 2.50e+03 9.86e+00 bond pdb=" O3 PO4 A 301 " pdb=" P PO4 A 301 " ideal model delta sigma weight residual 1.569 1.508 0.061 2.00e-02 2.50e+03 9.41e+00 bond pdb=" O4 PO4 A 301 " pdb=" P PO4 A 301 " ideal model delta sigma weight residual 1.568 1.508 0.060 2.00e-02 2.50e+03 8.87e+00 bond pdb=" O2 PO4 E 301 " pdb=" P PO4 E 301 " ideal model delta sigma weight residual 1.567 1.508 0.059 2.00e-02 2.50e+03 8.65e+00 ... (remaining 9039 not shown) Histogram of bond angle deviations from ideal: 0.00 - 2.25: 12109 2.25 - 4.50: 187 4.50 - 6.75: 33 6.75 - 9.00: 1 9.00 - 11.25: 2 Bond angle restraints: 12332 Sorted by residual: angle pdb=" N VAL C 35 " pdb=" CA VAL C 35 " pdb=" C VAL C 35 " ideal model delta sigma weight residual 113.53 106.37 7.16 9.80e-01 1.04e+00 5.34e+01 angle pdb=" N ILE C 56 " pdb=" CA ILE C 56 " pdb=" C ILE C 56 " ideal model delta sigma weight residual 112.98 107.81 5.17 1.25e+00 6.40e-01 1.71e+01 angle pdb=" C12 3PE C 302 " pdb=" C11 3PE C 302 " pdb=" O13 3PE C 302 " ideal model delta sigma weight residual 108.28 119.53 -11.25 3.00e+00 1.11e-01 1.41e+01 angle pdb=" N ILE C 194 " pdb=" CA ILE C 194 " pdb=" C ILE C 194 " ideal model delta sigma weight residual 113.71 110.29 3.42 9.50e-01 1.11e+00 1.30e+01 angle pdb=" N TYR C 54 " pdb=" CA TYR C 54 " pdb=" C TYR C 54 " ideal model delta sigma weight residual 111.81 107.00 4.81 1.44e+00 4.82e-01 1.12e+01 ... (remaining 12327 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.86: 4772 17.86 - 35.73: 432 35.73 - 53.59: 86 53.59 - 71.46: 15 71.46 - 89.32: 6 Dihedral angle restraints: 5311 sinusoidal: 2087 harmonic: 3224 Sorted by residual: dihedral pdb=" CA TRP C 39 " pdb=" C TRP C 39 " pdb=" N GLY C 40 " pdb=" CA GLY C 40 " ideal model delta harmonic sigma weight residual 180.00 154.50 25.50 0 5.00e+00 4.00e-02 2.60e+01 dihedral pdb=" CA THR E 166 " pdb=" C THR E 166 " pdb=" N GLN E 167 " pdb=" CA GLN E 167 " ideal model delta harmonic sigma weight residual 180.00 158.42 21.58 0 5.00e+00 4.00e-02 1.86e+01 dihedral pdb=" CA LEU B 131 " pdb=" C LEU B 131 " pdb=" N THR B 132 " pdb=" CA THR B 132 " ideal model delta harmonic sigma weight residual 180.00 159.01 20.99 0 5.00e+00 4.00e-02 1.76e+01 ... (remaining 5308 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.041: 1035 0.041 - 0.081: 314 0.081 - 0.122: 95 0.122 - 0.163: 9 0.163 - 0.203: 2 Chirality restraints: 1455 Sorted by residual: chirality pdb=" CB THR A 182 " pdb=" CA THR A 182 " pdb=" OG1 THR A 182 " pdb=" CG2 THR A 182 " both_signs ideal model delta sigma weight residual False 2.55 2.35 0.20 2.00e-01 2.50e+01 1.03e+00 chirality pdb=" CB THR E 182 " pdb=" CA THR E 182 " pdb=" OG1 THR E 182 " pdb=" CG2 THR E 182 " both_signs ideal model delta sigma weight residual False 2.55 2.37 0.18 2.00e-01 2.50e+01 8.46e-01 chirality pdb=" CA ILE A 180 " pdb=" N ILE A 180 " pdb=" C ILE A 180 " pdb=" CB ILE A 180 " both_signs ideal model delta sigma weight residual False 2.43 2.59 -0.16 2.00e-01 2.50e+01 6.11e-01 ... (remaining 1452 not shown) Planarity restraints: 1521 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP C 123 " -0.017 2.00e-02 2.50e+03 1.28e-02 4.10e+00 pdb=" CG TRP C 123 " 0.035 2.00e-02 2.50e+03 pdb=" CD1 TRP C 123 " -0.012 2.00e-02 2.50e+03 pdb=" CD2 TRP C 123 " -0.000 2.00e-02 2.50e+03 pdb=" NE1 TRP C 123 " 0.001 2.00e-02 2.50e+03 pdb=" CE2 TRP C 123 " -0.001 2.00e-02 2.50e+03 pdb=" CE3 TRP C 123 " -0.002 2.00e-02 2.50e+03 pdb=" CZ2 TRP C 123 " -0.002 2.00e-02 2.50e+03 pdb=" CZ3 TRP C 123 " 0.001 2.00e-02 2.50e+03 pdb=" CH2 TRP C 123 " -0.002 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C LEU F 89 " -0.031 5.00e-02 4.00e+02 4.65e-02 3.46e+00 pdb=" N PRO F 90 " 0.080 5.00e-02 4.00e+02 pdb=" CA PRO F 90 " -0.024 5.00e-02 4.00e+02 pdb=" CD PRO F 90 " -0.026 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C ILE C 22 " -0.029 5.00e-02 4.00e+02 4.48e-02 3.21e+00 pdb=" N PRO C 23 " 0.078 5.00e-02 4.00e+02 pdb=" CA PRO C 23 " -0.023 5.00e-02 4.00e+02 pdb=" CD PRO C 23 " -0.025 5.00e-02 4.00e+02 ... (remaining 1518 not shown) Histogram of nonbonded interaction distances: 1.89 - 2.50: 30 2.50 - 3.10: 6256 3.10 - 3.70: 13110 3.70 - 4.30: 18975 4.30 - 4.90: 32331 Nonbonded interactions: 70702 Sorted by model distance: nonbonded pdb=" NE2 HIS E 81 " pdb="MG MG E 300 " model vdw 1.895 2.250 nonbonded pdb=" NE2 HIS A 81 " pdb="MG MG A 300 " model vdw 1.895 2.250 nonbonded pdb="MG MG A 300 " pdb=" O1 PO4 A 301 " model vdw 2.030 2.170 nonbonded pdb=" OG1 THR E 41 " pdb="MG MG E 300 " model vdw 2.061 2.170 nonbonded pdb=" OG1 THR A 41 " pdb="MG MG A 300 " model vdw 2.062 2.170 ... (remaining 70697 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 'A' selection = chain 'E' } ncs_group { reference = chain 'B' selection = chain 'F' } 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: 2.010 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: 0.350 Check model and map are aligned: 0.060 Set scattering table: 0.080 Process input model: 22.120 Find NCS groups from input model: 0.270 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: 0.000 Load rotamer database and sin/cos tables:2.690 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.620 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7913 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 : 0.004 0.078 9044 Z= 0.279 Angle : 0.693 11.254 12332 Z= 0.366 Chirality : 0.042 0.203 1455 Planarity : 0.005 0.046 1521 Dihedral : 14.417 89.323 3227 Min Nonbonded Distance : 1.895 Molprobity Statistics. All-atom Clashscore : 8.78 Ramachandran Plot: Outliers : 0.18 % Allowed : 8.68 % Favored : 91.14 % Rotamer: Outliers : 0.00 % Allowed : 0.87 % Favored : 99.13 % 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: -1.36 (0.26), residues: 1118 helix: -0.16 (0.21), residues: 677 sheet: -0.94 (0.75), residues: 58 loop : -2.15 (0.31), residues: 383 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.035 0.001 TRP C 123 HIS 0.006 0.001 HIS E 96 PHE 0.021 0.001 PHE A 97 TYR 0.006 0.001 TYR F 124 ARG 0.007 0.000 ARG F 48 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 219 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 219 time to evaluate : 1.015 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: F 100 HIS cc_start: 0.8110 (t70) cc_final: 0.7732 (t70) outliers start: 0 outliers final: 0 residues processed: 219 average time/residue: 0.2381 time to fit residues: 69.9368 Evaluate side-chains 190 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 190 time to evaluate : 1.003 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 0.9990 chunk 84 optimal weight: 3.9990 chunk 47 optimal weight: 2.9990 chunk 28 optimal weight: 0.5980 chunk 57 optimal weight: 4.9990 chunk 45 optimal weight: 2.9990 chunk 87 optimal weight: 2.9990 chunk 33 optimal weight: 5.9990 chunk 53 optimal weight: 3.9990 chunk 65 optimal weight: 3.9990 chunk 101 optimal weight: 0.9990 overall best weight: 1.7188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 185 GLN ** C 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 171 GLN E 184 HIS ** F 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3597 r_free = 0.3597 target = 0.120972 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3399 r_free = 0.3399 target = 0.105996 restraints weight = 14145.753| |-----------------------------------------------------------------------------| r_work (start): 0.3401 rms_B_bonded: 2.22 r_work: 0.3297 rms_B_bonded: 2.75 restraints_weight: 0.5000 r_work: 0.3167 rms_B_bonded: 4.70 restraints_weight: 0.2500 r_work (final): 0.3167 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8119 moved from start: 0.1331 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 9044 Z= 0.308 Angle : 0.694 6.964 12332 Z= 0.350 Chirality : 0.044 0.147 1455 Planarity : 0.005 0.049 1521 Dihedral : 7.378 71.261 1247 Min Nonbonded Distance : 1.854 Molprobity Statistics. All-atom Clashscore : 7.28 Ramachandran Plot: Outliers : 0.09 % Allowed : 8.23 % Favored : 91.68 % Rotamer: Outliers : 2.29 % Allowed : 10.91 % Favored : 86.80 % 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: -1.20 (0.26), residues: 1118 helix: 0.05 (0.21), residues: 692 sheet: -1.16 (0.75), residues: 58 loop : -2.30 (0.31), residues: 368 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP C 123 HIS 0.010 0.001 HIS A 73 PHE 0.013 0.002 PHE C 41 TYR 0.016 0.002 TYR F 124 ARG 0.004 0.000 ARG B 71 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 213 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 192 time to evaluate : 1.019 Fit side-chains revert: symmetry clash REVERT: A 109 GLU cc_start: 0.8450 (tp30) cc_final: 0.8202 (tp30) REVERT: A 122 ILE cc_start: 0.9339 (mt) cc_final: 0.9098 (mp) REVERT: B 2 MET cc_start: 0.6685 (ttm) cc_final: 0.6161 (tpt) REVERT: B 20 GLU cc_start: 0.7665 (mp0) cc_final: 0.7361 (mp0) REVERT: B 68 ARG cc_start: 0.7202 (mpt180) cc_final: 0.6968 (ttp-110) REVERT: C 25 LEU cc_start: 0.8357 (tp) cc_final: 0.8019 (tp) REVERT: C 118 MET cc_start: 0.8497 (mmm) cc_final: 0.8046 (ptt) REVERT: F 100 HIS cc_start: 0.8774 (t70) cc_final: 0.8040 (t70) REVERT: F 104 THR cc_start: 0.8331 (m) cc_final: 0.8035 (p) outliers start: 21 outliers final: 12 residues processed: 199 average time/residue: 0.2297 time to fit residues: 61.3237 Evaluate side-chains 194 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 182 time to evaluate : 0.888 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 134 LEU Chi-restraints excluded: chain C residue 68 MET Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain E residue 21 SER Chi-restraints excluded: chain E residue 108 LEU Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain F residue 13 VAL Chi-restraints excluded: chain F residue 76 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 1.9990 chunk 37 optimal weight: 0.0970 chunk 66 optimal weight: 3.9990 chunk 21 optimal weight: 8.9990 chunk 38 optimal weight: 0.6980 chunk 45 optimal weight: 1.9990 chunk 23 optimal weight: 3.9990 chunk 89 optimal weight: 0.9980 chunk 73 optimal weight: 0.9980 chunk 67 optimal weight: 0.9990 chunk 44 optimal weight: 1.9990 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 171 GLN ** F 17 HIS ** 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 = 0.3633 r_free = 0.3633 target = 0.123565 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3440 r_free = 0.3440 target = 0.108854 restraints weight = 14472.928| |-----------------------------------------------------------------------------| r_work (start): 0.3441 rms_B_bonded: 2.21 r_work: 0.3337 rms_B_bonded: 2.76 restraints_weight: 0.5000 r_work: 0.3207 rms_B_bonded: 4.73 restraints_weight: 0.2500 r_work (final): 0.3207 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8069 moved from start: 0.1463 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 9044 Z= 0.182 Angle : 0.620 13.425 12332 Z= 0.305 Chirality : 0.041 0.152 1455 Planarity : 0.005 0.049 1521 Dihedral : 7.037 69.829 1247 Min Nonbonded Distance : 1.977 Molprobity Statistics. All-atom Clashscore : 6.89 Ramachandran Plot: Outliers : 0.09 % Allowed : 7.25 % Favored : 92.67 % Rotamer: Outliers : 1.74 % Allowed : 14.72 % Favored : 83.53 % 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: -0.87 (0.27), residues: 1118 helix: 0.37 (0.22), residues: 689 sheet: -1.19 (0.74), residues: 58 loop : -2.24 (0.31), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 123 HIS 0.006 0.001 HIS D 38 PHE 0.015 0.001 PHE B 3 TYR 0.007 0.001 TYR F 124 ARG 0.003 0.000 ARG B 71 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 207 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 16 poor density : 191 time to evaluate : 0.951 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 109 GLU cc_start: 0.8436 (tp30) cc_final: 0.8193 (tp30) REVERT: B 2 MET cc_start: 0.6490 (ttm) cc_final: 0.6074 (tpt) REVERT: B 20 GLU cc_start: 0.7686 (mp0) cc_final: 0.7379 (mp0) REVERT: C 25 LEU cc_start: 0.8371 (tp) cc_final: 0.8033 (tp) REVERT: D 53 GLN cc_start: 0.8286 (tm-30) cc_final: 0.7986 (tm-30) REVERT: F 10 GLU cc_start: 0.8341 (tp30) cc_final: 0.7758 (tp30) REVERT: F 100 HIS cc_start: 0.8755 (t70) cc_final: 0.8081 (t70) REVERT: F 104 THR cc_start: 0.8307 (m) cc_final: 0.7979 (p) outliers start: 16 outliers final: 10 residues processed: 197 average time/residue: 0.2316 time to fit residues: 61.2315 Evaluate side-chains 193 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 10 poor density : 183 time to evaluate : 1.004 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 87 THR Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 134 LEU Chi-restraints excluded: chain B residue 135 LEU Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 189 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 41 optimal weight: 6.9990 chunk 72 optimal weight: 5.9990 chunk 39 optimal weight: 3.9990 chunk 92 optimal weight: 2.9990 chunk 54 optimal weight: 2.9990 chunk 25 optimal weight: 1.9990 chunk 19 optimal weight: 0.5980 chunk 58 optimal weight: 2.9990 chunk 15 optimal weight: 1.9990 chunk 37 optimal weight: 0.7980 chunk 40 optimal weight: 0.9990 overall best weight: 1.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN ** C 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 171 GLN ** F 17 HIS ** 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 = 0.3604 r_free = 0.3604 target = 0.121602 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3409 r_free = 0.3409 target = 0.106757 restraints weight = 14358.767| |-----------------------------------------------------------------------------| r_work (start): 0.3410 rms_B_bonded: 2.21 r_work: 0.3305 rms_B_bonded: 2.74 restraints_weight: 0.5000 r_work: 0.3175 rms_B_bonded: 4.71 restraints_weight: 0.2500 r_work (final): 0.3175 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8101 moved from start: 0.1650 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 9044 Z= 0.241 Angle : 0.625 8.734 12332 Z= 0.310 Chirality : 0.043 0.144 1455 Planarity : 0.005 0.051 1521 Dihedral : 6.729 68.106 1247 Min Nonbonded Distance : 1.910 Molprobity Statistics. All-atom Clashscore : 6.67 Ramachandran Plot: Outliers : 0.09 % Allowed : 7.96 % Favored : 91.95 % Rotamer: Outliers : 2.73 % Allowed : 15.81 % Favored : 81.46 % 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: -0.83 (0.26), residues: 1118 helix: 0.40 (0.21), residues: 689 sheet: -1.18 (0.73), residues: 58 loop : -2.22 (0.31), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP C 39 HIS 0.007 0.001 HIS A 73 PHE 0.011 0.001 PHE B 3 TYR 0.012 0.001 TYR F 124 ARG 0.003 0.000 ARG B 71 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 212 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 187 time to evaluate : 0.972 Fit side-chains revert: symmetry clash REVERT: A 109 GLU cc_start: 0.8436 (tp30) cc_final: 0.8222 (tp30) REVERT: B 2 MET cc_start: 0.6560 (ttm) cc_final: 0.6200 (tpt) REVERT: B 20 GLU cc_start: 0.7712 (mp0) cc_final: 0.7377 (mp0) REVERT: B 174 ILE cc_start: 0.7919 (mt) cc_final: 0.7675 (mt) REVERT: C 25 LEU cc_start: 0.8411 (tp) cc_final: 0.8048 (tp) REVERT: C 118 MET cc_start: 0.8537 (mmm) cc_final: 0.8033 (ptt) REVERT: C 185 GLN cc_start: 0.7106 (mp10) cc_final: 0.6412 (mp10) REVERT: D 53 GLN cc_start: 0.8278 (tm-30) cc_final: 0.7998 (tm-30) REVERT: F 10 GLU cc_start: 0.8423 (tp30) cc_final: 0.7902 (tp30) REVERT: F 100 HIS cc_start: 0.8796 (t70) cc_final: 0.8127 (t70) REVERT: F 104 THR cc_start: 0.8281 (m) cc_final: 0.8002 (p) REVERT: F 132 THR cc_start: 0.8694 (t) cc_final: 0.8478 (p) outliers start: 25 outliers final: 15 residues processed: 198 average time/residue: 0.2293 time to fit residues: 61.3218 Evaluate side-chains 199 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 184 time to evaluate : 1.058 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 87 THR Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 134 LEU Chi-restraints excluded: chain B residue 135 LEU Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain E residue 21 SER Chi-restraints excluded: chain E residue 108 LEU Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 76 ASP Chi-restraints excluded: chain F residue 189 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 68 optimal weight: 5.9990 chunk 23 optimal weight: 3.9990 chunk 49 optimal weight: 1.9990 chunk 90 optimal weight: 2.9990 chunk 89 optimal weight: 5.9990 chunk 107 optimal weight: 1.9990 chunk 103 optimal weight: 2.9990 chunk 27 optimal weight: 0.9980 chunk 44 optimal weight: 0.0040 chunk 38 optimal weight: 0.3980 chunk 42 optimal weight: 1.9990 overall best weight: 1.0796 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN ** C 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 90 ASN E 171 GLN ** F 17 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3614 r_free = 0.3614 target = 0.122265 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.3418 r_free = 0.3418 target = 0.107359 restraints weight = 14244.351| |-----------------------------------------------------------------------------| r_work (start): 0.3420 rms_B_bonded: 2.23 r_work: 0.3315 rms_B_bonded: 2.77 restraints_weight: 0.5000 r_work: 0.3184 rms_B_bonded: 4.76 restraints_weight: 0.2500 r_work (final): 0.3184 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8104 moved from start: 0.1785 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 9044 Z= 0.220 Angle : 0.610 9.724 12332 Z= 0.304 Chirality : 0.042 0.162 1455 Planarity : 0.005 0.052 1521 Dihedral : 6.613 67.424 1247 Min Nonbonded Distance : 1.935 Molprobity Statistics. All-atom Clashscore : 6.72 Ramachandran Plot: Outliers : 0.09 % Allowed : 7.42 % Favored : 92.49 % Rotamer: Outliers : 2.62 % Allowed : 17.23 % Favored : 80.15 % 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: -0.74 (0.27), residues: 1118 helix: 0.47 (0.22), residues: 689 sheet: -1.05 (0.74), residues: 58 loop : -2.19 (0.31), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP C 123 HIS 0.007 0.001 HIS A 73 PHE 0.012 0.001 PHE B 3 TYR 0.010 0.001 TYR F 124 ARG 0.003 0.000 ARG B 71 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 219 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 195 time to evaluate : 0.943 Fit side-chains revert: symmetry clash REVERT: A 109 GLU cc_start: 0.8461 (tp30) cc_final: 0.8231 (tp30) REVERT: B 2 MET cc_start: 0.6560 (ttm) cc_final: 0.6232 (ttm) REVERT: B 10 GLU cc_start: 0.8413 (tp30) cc_final: 0.8203 (tp30) REVERT: B 20 GLU cc_start: 0.7766 (mp0) cc_final: 0.7400 (mp0) REVERT: B 108 LEU cc_start: 0.8736 (tp) cc_final: 0.8462 (mt) REVERT: B 133 LEU cc_start: 0.8577 (tp) cc_final: 0.8132 (tp) REVERT: B 174 ILE cc_start: 0.7923 (mt) cc_final: 0.7675 (mt) REVERT: C 25 LEU cc_start: 0.8416 (tp) cc_final: 0.8059 (tp) REVERT: C 54 TYR cc_start: 0.7069 (OUTLIER) cc_final: 0.6439 (t80) REVERT: C 57 ILE cc_start: 0.8449 (OUTLIER) cc_final: 0.8047 (mt) REVERT: C 118 MET cc_start: 0.8483 (mmm) cc_final: 0.7954 (ptt) REVERT: F 10 GLU cc_start: 0.8392 (tp30) cc_final: 0.7916 (tp30) REVERT: F 100 HIS cc_start: 0.8793 (t70) cc_final: 0.8120 (t70) REVERT: F 104 THR cc_start: 0.8298 (m) cc_final: 0.8049 (p) REVERT: F 132 THR cc_start: 0.8710 (t) cc_final: 0.8474 (p) outliers start: 24 outliers final: 20 residues processed: 203 average time/residue: 0.2277 time to fit residues: 63.5704 Evaluate side-chains 209 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 187 time to evaluate : 1.018 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 87 THR Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 134 LEU Chi-restraints excluded: chain B residue 135 LEU Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 54 TYR Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain E residue 21 SER Chi-restraints excluded: chain E residue 108 LEU Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain E residue 159 VAL Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 189 VAL Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 42 optimal weight: 1.9990 chunk 109 optimal weight: 1.9990 chunk 85 optimal weight: 2.9990 chunk 52 optimal weight: 4.9990 chunk 6 optimal weight: 1.9990 chunk 53 optimal weight: 2.9990 chunk 36 optimal weight: 0.6980 chunk 8 optimal weight: 0.9990 chunk 40 optimal weight: 5.9990 chunk 84 optimal weight: 0.9990 chunk 68 optimal weight: 5.9990 overall best weight: 1.3388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN ** C 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 171 GLN ** F 17 HIS ** 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 = 0.3595 r_free = 0.3595 target = 0.120912 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3394 r_free = 0.3394 target = 0.105898 restraints weight = 14308.568| |-----------------------------------------------------------------------------| r_work (start): 0.3397 rms_B_bonded: 2.25 r_work: 0.3292 rms_B_bonded: 2.80 restraints_weight: 0.5000 r_work: 0.3159 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.3159 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8139 moved from start: 0.1895 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 9044 Z= 0.251 Angle : 0.624 10.102 12332 Z= 0.312 Chirality : 0.043 0.169 1455 Planarity : 0.005 0.052 1521 Dihedral : 6.564 67.672 1247 Min Nonbonded Distance : 1.913 Molprobity Statistics. All-atom Clashscore : 7.11 Ramachandran Plot: Outliers : 0.09 % Allowed : 7.87 % Favored : 92.04 % Rotamer: Outliers : 3.49 % Allowed : 16.47 % Favored : 80.04 % 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: -0.74 (0.26), residues: 1118 helix: 0.53 (0.22), residues: 683 sheet: -1.05 (0.73), residues: 58 loop : -2.28 (0.30), residues: 377 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 39 HIS 0.007 0.001 HIS A 73 PHE 0.010 0.001 PHE B 3 TYR 0.012 0.001 TYR F 124 ARG 0.003 0.000 ARG C 203 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 32 poor density : 188 time to evaluate : 1.063 Fit side-chains revert: symmetry clash REVERT: A 93 GLU cc_start: 0.8456 (mt-10) cc_final: 0.8086 (mt-10) REVERT: A 109 GLU cc_start: 0.8484 (tp30) cc_final: 0.8280 (tp30) REVERT: B 2 MET cc_start: 0.6583 (ttm) cc_final: 0.6174 (tpt) REVERT: B 10 GLU cc_start: 0.8421 (tp30) cc_final: 0.8198 (tp30) REVERT: B 20 GLU cc_start: 0.7733 (mp0) cc_final: 0.7321 (mp0) REVERT: B 174 ILE cc_start: 0.7950 (mt) cc_final: 0.7697 (mt) REVERT: C 25 LEU cc_start: 0.8436 (tp) cc_final: 0.8086 (tp) REVERT: C 54 TYR cc_start: 0.7082 (OUTLIER) cc_final: 0.6441 (t80) REVERT: C 57 ILE cc_start: 0.8467 (OUTLIER) cc_final: 0.8075 (mt) REVERT: F 10 GLU cc_start: 0.8430 (tp30) cc_final: 0.7979 (tp30) REVERT: F 100 HIS cc_start: 0.8827 (t70) cc_final: 0.8153 (t70) REVERT: F 104 THR cc_start: 0.8316 (m) cc_final: 0.8078 (p) REVERT: F 132 THR cc_start: 0.8772 (t) cc_final: 0.8506 (p) outliers start: 32 outliers final: 22 residues processed: 201 average time/residue: 0.2293 time to fit residues: 62.2671 Evaluate side-chains 210 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 186 time to evaluate : 1.176 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 87 THR Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 132 THR Chi-restraints excluded: chain B residue 134 LEU Chi-restraints excluded: chain B residue 135 LEU Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 54 TYR Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 25 VAL Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain E residue 21 SER Chi-restraints excluded: chain E residue 108 LEU Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 76 ASP Chi-restraints excluded: chain F residue 189 VAL Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 78 optimal weight: 0.0070 chunk 98 optimal weight: 1.9990 chunk 28 optimal weight: 0.5980 chunk 86 optimal weight: 0.7980 chunk 10 optimal weight: 4.9990 chunk 69 optimal weight: 0.9980 chunk 105 optimal weight: 7.9990 chunk 82 optimal weight: 2.9990 chunk 97 optimal weight: 0.4980 chunk 34 optimal weight: 0.6980 chunk 41 optimal weight: 2.9990 overall best weight: 0.5198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN ** C 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 36 ASN E 171 GLN F 17 HIS Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.124129 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3443 r_free = 0.3443 target = 0.109307 restraints weight = 14242.950| |-----------------------------------------------------------------------------| r_work (start): 0.3445 rms_B_bonded: 2.24 r_work: 0.3342 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.3211 rms_B_bonded: 4.82 restraints_weight: 0.2500 r_work (final): 0.3211 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8074 moved from start: 0.1975 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 9044 Z= 0.167 Angle : 0.608 10.779 12332 Z= 0.297 Chirality : 0.041 0.162 1455 Planarity : 0.004 0.054 1521 Dihedral : 6.400 68.889 1247 Min Nonbonded Distance : 1.998 Molprobity Statistics. All-atom Clashscore : 6.44 Ramachandran Plot: Outliers : 0.09 % Allowed : 6.89 % Favored : 93.02 % Rotamer: Outliers : 2.73 % Allowed : 18.65 % Favored : 78.63 % 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: -0.51 (0.27), residues: 1118 helix: 0.72 (0.22), residues: 685 sheet: -0.78 (0.74), residues: 58 loop : -2.27 (0.30), residues: 375 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP C 123 HIS 0.006 0.001 HIS A 73 PHE 0.014 0.001 PHE B 3 TYR 0.005 0.001 TYR A 98 ARG 0.002 0.000 ARG F 68 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 224 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 199 time to evaluate : 0.918 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 93 GLU cc_start: 0.8420 (mt-10) cc_final: 0.8014 (mt-10) REVERT: A 109 GLU cc_start: 0.8452 (tp30) cc_final: 0.8240 (tp30) REVERT: B 2 MET cc_start: 0.6478 (ttm) cc_final: 0.6068 (tpt) REVERT: B 20 GLU cc_start: 0.7736 (mp0) cc_final: 0.7345 (mp0) REVERT: B 83 MET cc_start: 0.7464 (tmm) cc_final: 0.7171 (tmm) REVERT: B 108 LEU cc_start: 0.8733 (OUTLIER) cc_final: 0.8487 (mt) REVERT: B 133 LEU cc_start: 0.8434 (tp) cc_final: 0.8047 (tp) REVERT: B 164 LEU cc_start: 0.8145 (mt) cc_final: 0.7943 (mm) REVERT: C 25 LEU cc_start: 0.8381 (tp) cc_final: 0.8056 (tp) REVERT: C 54 TYR cc_start: 0.7026 (OUTLIER) cc_final: 0.6489 (t80) REVERT: C 57 ILE cc_start: 0.8434 (OUTLIER) cc_final: 0.8027 (mt) REVERT: C 118 MET cc_start: 0.8456 (mmm) cc_final: 0.7917 (ptt) REVERT: C 123 TRP cc_start: 0.8446 (t-100) cc_final: 0.8170 (t-100) REVERT: D 27 MET cc_start: 0.8537 (ttt) cc_final: 0.8191 (mtm) REVERT: E 182 THR cc_start: 0.8732 (OUTLIER) cc_final: 0.8198 (p) REVERT: F 10 GLU cc_start: 0.8348 (tp30) cc_final: 0.7916 (tp30) REVERT: F 100 HIS cc_start: 0.8774 (t70) cc_final: 0.8119 (t70) REVERT: F 101 TRP cc_start: 0.8454 (t60) cc_final: 0.7950 (t60) REVERT: F 104 THR cc_start: 0.8271 (m) cc_final: 0.8045 (p) REVERT: F 132 THR cc_start: 0.8676 (t) cc_final: 0.8404 (p) outliers start: 25 outliers final: 15 residues processed: 208 average time/residue: 0.2279 time to fit residues: 63.6853 Evaluate side-chains 209 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 190 time to evaluate : 1.009 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 87 THR Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 134 LEU Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 54 TYR Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain E residue 21 SER Chi-restraints excluded: chain E residue 159 VAL Chi-restraints excluded: chain E residue 182 THR Chi-restraints excluded: chain F residue 17 HIS Chi-restraints excluded: chain F residue 189 VAL Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 45 optimal weight: 0.4980 chunk 49 optimal weight: 0.8980 chunk 107 optimal weight: 0.9990 chunk 9 optimal weight: 2.9990 chunk 20 optimal weight: 1.9990 chunk 110 optimal weight: 0.8980 chunk 46 optimal weight: 4.9990 chunk 64 optimal weight: 1.9990 chunk 6 optimal weight: 0.9980 chunk 33 optimal weight: 3.9990 chunk 72 optimal weight: 4.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 85 GLN E 171 GLN ** F 17 HIS ** 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 = 0.3628 r_free = 0.3628 target = 0.123481 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3431 r_free = 0.3431 target = 0.108504 restraints weight = 14511.980| |-----------------------------------------------------------------------------| r_work (start): 0.3429 rms_B_bonded: 2.27 r_work: 0.3325 rms_B_bonded: 2.82 restraints_weight: 0.5000 r_work: 0.3196 rms_B_bonded: 4.84 restraints_weight: 0.2500 r_work (final): 0.3196 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8073 moved from start: 0.2038 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 9044 Z= 0.202 Angle : 0.630 10.173 12332 Z= 0.306 Chirality : 0.042 0.161 1455 Planarity : 0.005 0.054 1521 Dihedral : 6.335 69.774 1247 Min Nonbonded Distance : 1.951 Molprobity Statistics. All-atom Clashscore : 7.00 Ramachandran Plot: Outliers : 0.09 % Allowed : 6.98 % Favored : 92.93 % Rotamer: Outliers : 3.16 % Allowed : 19.74 % Favored : 77.10 % 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: -0.41 (0.27), residues: 1118 helix: 0.78 (0.22), residues: 682 sheet: -0.67 (0.76), residues: 58 loop : -2.17 (0.31), residues: 378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.019 0.001 TRP F 55 HIS 0.009 0.001 HIS D 38 PHE 0.019 0.001 PHE B 70 TYR 0.008 0.001 TYR F 124 ARG 0.005 0.000 ARG A 196 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 220 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 29 poor density : 191 time to evaluate : 1.001 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 93 GLU cc_start: 0.8405 (mt-10) cc_final: 0.8022 (mt-10) REVERT: A 109 GLU cc_start: 0.8475 (tp30) cc_final: 0.8262 (tp30) REVERT: B 2 MET cc_start: 0.6515 (ttm) cc_final: 0.6140 (tpt) REVERT: B 20 GLU cc_start: 0.7716 (mp0) cc_final: 0.7315 (mp0) REVERT: B 108 LEU cc_start: 0.8717 (OUTLIER) cc_final: 0.8480 (mt) REVERT: B 133 LEU cc_start: 0.8397 (tp) cc_final: 0.8019 (tp) REVERT: C 25 LEU cc_start: 0.8374 (tp) cc_final: 0.8040 (tp) REVERT: C 54 TYR cc_start: 0.7043 (OUTLIER) cc_final: 0.6471 (t80) REVERT: C 57 ILE cc_start: 0.8442 (OUTLIER) cc_final: 0.8037 (mt) REVERT: C 118 MET cc_start: 0.8486 (mmm) cc_final: 0.7884 (ptt) REVERT: D 27 MET cc_start: 0.8526 (OUTLIER) cc_final: 0.8163 (mtm) REVERT: F 10 GLU cc_start: 0.8434 (tp30) cc_final: 0.7950 (tp30) REVERT: F 16 ARG cc_start: 0.7651 (OUTLIER) cc_final: 0.7252 (mtt90) REVERT: F 100 HIS cc_start: 0.8785 (t70) cc_final: 0.8082 (t70) REVERT: F 104 THR cc_start: 0.8263 (m) cc_final: 0.8038 (p) REVERT: F 110 ILE cc_start: 0.8540 (tp) cc_final: 0.8289 (tp) outliers start: 29 outliers final: 17 residues processed: 204 average time/residue: 0.2372 time to fit residues: 64.6041 Evaluate side-chains 210 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 22 poor density : 188 time to evaluate : 0.908 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 87 THR Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 134 LEU Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 54 TYR Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 27 MET Chi-restraints excluded: chain E residue 21 SER Chi-restraints excluded: chain E residue 108 LEU Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 16 ARG Chi-restraints excluded: chain F residue 189 VAL Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 11 optimal weight: 5.9990 chunk 91 optimal weight: 4.9990 chunk 80 optimal weight: 6.9990 chunk 88 optimal weight: 0.7980 chunk 62 optimal weight: 0.8980 chunk 51 optimal weight: 0.6980 chunk 68 optimal weight: 0.8980 chunk 93 optimal weight: 0.0970 chunk 90 optimal weight: 0.9980 chunk 54 optimal weight: 3.9990 chunk 74 optimal weight: 1.9990 overall best weight: 0.6778 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 36 ASN E 171 GLN F 17 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3637 r_free = 0.3637 target = 0.124183 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3443 r_free = 0.3443 target = 0.109340 restraints weight = 14377.014| |-----------------------------------------------------------------------------| r_work (start): 0.3442 rms_B_bonded: 2.24 r_work: 0.3339 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.3208 rms_B_bonded: 4.82 restraints_weight: 0.2500 r_work (final): 0.3208 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8060 moved from start: 0.2134 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 9044 Z= 0.183 Angle : 0.631 9.957 12332 Z= 0.306 Chirality : 0.042 0.157 1455 Planarity : 0.004 0.054 1521 Dihedral : 6.241 71.053 1247 Min Nonbonded Distance : 1.972 Molprobity Statistics. All-atom Clashscore : 6.94 Ramachandran Plot: Outliers : 0.09 % Allowed : 6.89 % Favored : 93.02 % Rotamer: Outliers : 2.94 % Allowed : 20.07 % Favored : 76.99 % 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: -0.32 (0.27), residues: 1118 helix: 0.83 (0.22), residues: 682 sheet: -0.61 (0.75), residues: 58 loop : -2.10 (0.31), residues: 378 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP C 39 HIS 0.008 0.001 HIS D 38 PHE 0.022 0.001 PHE B 70 TYR 0.006 0.001 TYR F 124 ARG 0.002 0.000 ARG F 68 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 218 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 191 time to evaluate : 0.780 Fit side-chains revert: symmetry clash REVERT: A 69 ARG cc_start: 0.7446 (ttm170) cc_final: 0.7233 (mtp85) REVERT: A 109 GLU cc_start: 0.8464 (tp30) cc_final: 0.8255 (tp30) REVERT: B 2 MET cc_start: 0.6491 (ttm) cc_final: 0.6149 (ttm) REVERT: B 20 GLU cc_start: 0.7754 (mp0) cc_final: 0.7353 (mp0) REVERT: B 76 ASP cc_start: 0.7155 (p0) cc_final: 0.6954 (p0) REVERT: B 83 MET cc_start: 0.7468 (tmm) cc_final: 0.7140 (tmm) REVERT: B 108 LEU cc_start: 0.8738 (OUTLIER) cc_final: 0.8494 (mt) REVERT: B 133 LEU cc_start: 0.8326 (tp) cc_final: 0.7983 (tp) REVERT: B 164 LEU cc_start: 0.8167 (mt) cc_final: 0.7965 (mm) REVERT: C 25 LEU cc_start: 0.8373 (tp) cc_final: 0.8043 (tp) REVERT: C 54 TYR cc_start: 0.6998 (OUTLIER) cc_final: 0.6492 (t80) REVERT: C 57 ILE cc_start: 0.8436 (OUTLIER) cc_final: 0.8009 (mt) REVERT: C 118 MET cc_start: 0.8479 (mmm) cc_final: 0.7899 (ptt) REVERT: C 123 TRP cc_start: 0.8540 (t-100) cc_final: 0.8154 (t-100) REVERT: C 198 MET cc_start: 0.7723 (mtp) cc_final: 0.7275 (mtm) REVERT: D 27 MET cc_start: 0.8538 (OUTLIER) cc_final: 0.8160 (mtm) REVERT: D 53 GLN cc_start: 0.8233 (tm-30) cc_final: 0.7926 (tm-30) REVERT: F 10 GLU cc_start: 0.8397 (tp30) cc_final: 0.7936 (tp30) REVERT: F 100 HIS cc_start: 0.8801 (t70) cc_final: 0.8123 (t70) REVERT: F 101 TRP cc_start: 0.8384 (t60) cc_final: 0.8007 (t60) REVERT: F 104 THR cc_start: 0.8219 (m) cc_final: 0.8011 (p) REVERT: F 110 ILE cc_start: 0.8534 (tp) cc_final: 0.8297 (tp) REVERT: F 132 THR cc_start: 0.8751 (t) cc_final: 0.8464 (p) outliers start: 27 outliers final: 20 residues processed: 203 average time/residue: 0.2295 time to fit residues: 62.8011 Evaluate side-chains 213 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 24 poor density : 189 time to evaluate : 0.939 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 87 THR Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain A residue 181 LEU Chi-restraints excluded: chain A residue 192 SER Chi-restraints excluded: chain B residue 18 SER Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 134 LEU Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 54 TYR Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 27 MET Chi-restraints excluded: chain D residue 37 VAL Chi-restraints excluded: chain E residue 21 SER Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 17 HIS Chi-restraints excluded: chain F residue 189 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 58 optimal weight: 3.9990 chunk 80 optimal weight: 5.9990 chunk 52 optimal weight: 5.9990 chunk 18 optimal weight: 0.9990 chunk 29 optimal weight: 0.9980 chunk 12 optimal weight: 0.8980 chunk 0 optimal weight: 6.9990 chunk 107 optimal weight: 0.5980 chunk 3 optimal weight: 0.4980 chunk 13 optimal weight: 2.9990 chunk 17 optimal weight: 2.9990 overall best weight: 0.7982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 220 GLN ** C 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 90 ASN E 36 ASN E 171 GLN ** F 17 HIS ** 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 = 0.3631 r_free = 0.3631 target = 0.123746 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3439 r_free = 0.3439 target = 0.108934 restraints weight = 14318.018| |-----------------------------------------------------------------------------| r_work (start): 0.3441 rms_B_bonded: 2.22 r_work: 0.3337 rms_B_bonded: 2.79 restraints_weight: 0.5000 r_work: 0.3205 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.3205 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8071 moved from start: 0.2173 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 9044 Z= 0.194 Angle : 0.635 9.822 12332 Z= 0.308 Chirality : 0.042 0.166 1455 Planarity : 0.004 0.055 1521 Dihedral : 6.212 71.437 1247 Min Nonbonded Distance : 1.952 Molprobity Statistics. All-atom Clashscore : 7.22 Ramachandran Plot: Outliers : 0.09 % Allowed : 6.80 % Favored : 93.11 % Rotamer: Outliers : 2.84 % Allowed : 19.85 % Favored : 77.32 % 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: -0.32 (0.27), residues: 1118 helix: 0.79 (0.21), residues: 689 sheet: -0.59 (0.75), residues: 58 loop : -2.08 (0.32), residues: 371 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP C 39 HIS 0.010 0.001 HIS D 38 PHE 0.012 0.001 PHE B 3 TYR 0.008 0.001 TYR F 124 ARG 0.002 0.000 ARG F 68 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2236 Ramachandran restraints generated. 1118 Oldfield, 0 Emsley, 1118 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 215 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 189 time to evaluate : 0.859 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 109 GLU cc_start: 0.8460 (tp30) cc_final: 0.8254 (tp30) REVERT: B 2 MET cc_start: 0.6495 (ttm) cc_final: 0.6148 (ttm) REVERT: B 20 GLU cc_start: 0.7741 (mp0) cc_final: 0.7348 (mp0) REVERT: B 83 MET cc_start: 0.7482 (tmm) cc_final: 0.7158 (tmm) REVERT: B 108 LEU cc_start: 0.8704 (OUTLIER) cc_final: 0.8461 (mt) REVERT: B 133 LEU cc_start: 0.8328 (tp) cc_final: 0.7988 (tp) REVERT: B 164 LEU cc_start: 0.8177 (mt) cc_final: 0.7975 (mm) REVERT: B 220 GLN cc_start: 0.6687 (tt0) cc_final: 0.6162 (tt0) REVERT: C 25 LEU cc_start: 0.8371 (tp) cc_final: 0.8044 (tp) REVERT: C 54 TYR cc_start: 0.7004 (OUTLIER) cc_final: 0.6464 (t80) REVERT: C 57 ILE cc_start: 0.8446 (OUTLIER) cc_final: 0.8021 (mt) REVERT: C 118 MET cc_start: 0.8491 (mmm) cc_final: 0.7894 (ptt) REVERT: C 123 TRP cc_start: 0.8551 (t-100) cc_final: 0.8174 (t-100) REVERT: C 198 MET cc_start: 0.7717 (mtp) cc_final: 0.7267 (mtm) REVERT: D 53 GLN cc_start: 0.8222 (tm-30) cc_final: 0.7926 (tm-30) REVERT: F 10 GLU cc_start: 0.8378 (tp30) cc_final: 0.7917 (tp30) REVERT: F 100 HIS cc_start: 0.8801 (t70) cc_final: 0.8129 (t70) REVERT: F 101 TRP cc_start: 0.8378 (t60) cc_final: 0.8026 (t60) REVERT: F 104 THR cc_start: 0.8221 (m) cc_final: 0.8017 (p) REVERT: F 110 ILE cc_start: 0.8546 (tp) cc_final: 0.8310 (tp) REVERT: F 132 THR cc_start: 0.8743 (t) cc_final: 0.8483 (p) outliers start: 26 outliers final: 18 residues processed: 202 average time/residue: 0.2251 time to fit residues: 61.1323 Evaluate side-chains 206 residues out of total 917 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 185 time to evaluate : 0.903 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 58 VAL Chi-restraints excluded: chain A residue 87 THR Chi-restraints excluded: chain A residue 122 ILE Chi-restraints excluded: chain A residue 181 LEU Chi-restraints excluded: chain A residue 192 SER Chi-restraints excluded: chain B residue 38 SER Chi-restraints excluded: chain B residue 106 LEU Chi-restraints excluded: chain B residue 108 LEU Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 123 VAL Chi-restraints excluded: chain B residue 134 LEU Chi-restraints excluded: chain B residue 143 LEU Chi-restraints excluded: chain B residue 165 VAL Chi-restraints excluded: chain C residue 54 TYR Chi-restraints excluded: chain C residue 57 ILE Chi-restraints excluded: chain C residue 194 ILE Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain E residue 21 SER Chi-restraints excluded: chain E residue 155 THR Chi-restraints excluded: chain F residue 1 MET Chi-restraints excluded: chain F residue 189 VAL Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 89 optimal weight: 3.9990 chunk 65 optimal weight: 0.0670 chunk 23 optimal weight: 0.2980 chunk 52 optimal weight: 5.9990 chunk 47 optimal weight: 0.9990 chunk 64 optimal weight: 0.6980 chunk 11 optimal weight: 5.9990 chunk 13 optimal weight: 3.9990 chunk 80 optimal weight: 7.9990 chunk 2 optimal weight: 1.9990 chunk 87 optimal weight: 3.9990 overall best weight: 0.8122 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 49 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 36 ASN E 171 GLN F 17 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3634 r_free = 0.3634 target = 0.124070 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.3439 r_free = 0.3439 target = 0.109093 restraints weight = 14346.247| |-----------------------------------------------------------------------------| r_work (start): 0.3435 rms_B_bonded: 2.24 r_work: 0.3333 rms_B_bonded: 2.78 restraints_weight: 0.5000 r_work: 0.3201 rms_B_bonded: 4.81 restraints_weight: 0.2500 r_work (final): 0.3201 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8064 moved from start: 0.2246 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 9044 Z= 0.198 Angle : 0.641 9.825 12332 Z= 0.311 Chirality : 0.042 0.159 1455 Planarity : 0.004 0.055 1521 Dihedral : 6.166 72.088 1247 Min Nonbonded Distance : 1.951 Molprobity Statistics. All-atom Clashscore : 7.28 Ramachandran Plot: Outliers : 0.09 % Allowed : 6.89 % Favored : 93.02 % Rotamer: Outliers : 2.62 % Allowed : 20.28 % Favored : 77.10 % 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: -0.30 (0.27), residues: 1118 helix: 0.83 (0.21), residues: 690 sheet: -0.60 (0.75), residues: 58 loop : -2.09 (0.31), residues: 370 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP C 39 HIS 0.010 0.001 HIS D 38 PHE 0.012 0.001 PHE B 3 TYR 0.008 0.001 TYR F 124 ARG 0.002 0.000 ARG F 68 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 4535.14 seconds wall clock time: 80 minutes 57.81 seconds (4857.81 seconds total)