Starting phenix.real_space_refine on Fri Nov 15 13:52:24 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j0f_35901/11_2024/8j0f_35901.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j0f_35901/11_2024/8j0f_35901.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.3 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j0f_35901/11_2024/8j0f_35901.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j0f_35901/11_2024/8j0f_35901.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j0f_35901/11_2024/8j0f_35901.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/8j0f_35901/11_2024/8j0f_35901.cif" } resolution = 3.3 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= 0.001 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 12 5.49 5 Mg 4 5.21 5 S 36 5.16 5 C 5588 2.51 5 N 1572 2.21 5 O 1720 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 12 residue(s): 0.03s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5513/modules/chem_data/mon_lib" Total number of atoms: 8932 Number of models: 1 Model: "" Number of chains: 12 Chain: "C" Number of atoms: 2067 Number of conformers: 1 Conformer: "" Number of residues, atoms: 270, 2067 Classifications: {'peptide': 270} Link IDs: {'PTRANS': 6, 'TRANS': 263} Chain breaks: 2 Chain: "F" Number of atoms: 124 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 124 Classifications: {'peptide': 15} Link IDs: {'PTRANS': 1, 'TRANS': 13} Chain: "A" Number of atoms: 2067 Number of conformers: 1 Conformer: "" Number of residues, atoms: 270, 2067 Classifications: {'peptide': 270} Link IDs: {'PTRANS': 6, 'TRANS': 263} Chain breaks: 2 Chain: "E" Number of atoms: 124 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 124 Classifications: {'peptide': 15} Link IDs: {'PTRANS': 1, 'TRANS': 13} Chain: "B" Number of atoms: 2067 Number of conformers: 1 Conformer: "" Number of residues, atoms: 270, 2067 Classifications: {'peptide': 270} Link IDs: {'PTRANS': 6, 'TRANS': 263} Chain breaks: 2 Chain: "G" Number of atoms: 124 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 124 Classifications: {'peptide': 15} Link IDs: {'PTRANS': 1, 'TRANS': 13} Chain: "D" Number of atoms: 2067 Number of conformers: 1 Conformer: "" Number of residues, atoms: 270, 2067 Classifications: {'peptide': 270} Link IDs: {'PTRANS': 6, 'TRANS': 263} Chain breaks: 2 Chain: "H" Number of atoms: 124 Number of conformers: 1 Conformer: "" Number of residues, atoms: 15, 124 Classifications: {'peptide': 15} Link IDs: {'PTRANS': 1, 'TRANS': 13} Chain: "C" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'peptide': 1, 'undetermined': 2} Link IDs: {None: 2} Chain: "A" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'peptide': 1, 'undetermined': 2} Link IDs: {None: 2} Chain: "B" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'peptide': 1, 'undetermined': 2} Link IDs: {None: 2} Chain: "D" Number of atoms: 42 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 42 Unusual residues: {' MG': 1, 'ADP': 1} Classifications: {'peptide': 1, 'undetermined': 2} Link IDs: {None: 2} Time building chain proxies: 5.56, per 1000 atoms: 0.62 Number of scatterers: 8932 At special positions: 0 Unit cell: (102.82, 92.22, 94.34, 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 36 16.00 P 12 15.00 Mg 4 11.99 O 1720 8.00 N 1572 7.00 C 5588 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: 3.07 Conformation dependent library (CDL) restraints added in 1.1 seconds 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Skipped Input volumes are d-peptide like pdb=" CB RGP C 802 " pdb=" CB RGP A 802 " pdb=" CB RGP B 802 " pdb=" CB RGP D 802 " Number of C-beta restraints generated: 2096 Finding SS restraints... Secondary structure from input PDB file: 60 helices and 4 sheets defined 58.0% alpha, 11.2% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.01 Creating SS restraints... Processing helix chain 'C' and resid 5 through 13 removed outlier: 5.346A pdb=" N PHE C 10 " --> pdb=" O SER C 7 " (cutoff:3.500A) Processing helix chain 'C' and resid 22 through 27 Processing helix chain 'C' and resid 28 through 32 removed outlier: 3.791A pdb=" N GLY C 31 " --> pdb=" O GLY C 28 " (cutoff:3.500A) Processing helix chain 'C' and resid 34 through 51 Processing helix chain 'C' and resid 61 through 78 Processing helix chain 'C' and resid 79 through 83 Processing helix chain 'C' and resid 91 through 114 removed outlier: 3.705A pdb=" N SER C 101 " --> pdb=" O GLY C 97 " (cutoff:3.500A) Processing helix chain 'C' and resid 124 through 129 removed outlier: 3.700A pdb=" N ARG C 129 " --> pdb=" O SER C 126 " (cutoff:3.500A) Processing helix chain 'C' and resid 130 through 147 Processing helix chain 'C' and resid 175 through 187 Processing helix chain 'C' and resid 237 through 253 removed outlier: 3.862A pdb=" N LYS C 242 " --> pdb=" O GLY C 238 " (cutoff:3.500A) Processing helix chain 'C' and resid 264 through 272 removed outlier: 4.350A pdb=" N SER C 268 " --> pdb=" O ALA C 264 " (cutoff:3.500A) Processing helix chain 'C' and resid 281 through 286 removed outlier: 3.702A pdb=" N HIS C 285 " --> pdb=" O GLN C 282 " (cutoff:3.500A) Processing helix chain 'F' and resid 73 through 77 Processing helix chain 'F' and resid 79 through 85 Processing helix chain 'A' and resid 5 through 13 removed outlier: 5.346A pdb=" N PHE A 10 " --> pdb=" O SER A 7 " (cutoff:3.500A) Processing helix chain 'A' and resid 22 through 27 Processing helix chain 'A' and resid 28 through 32 removed outlier: 3.791A pdb=" N GLY A 31 " --> pdb=" O GLY A 28 " (cutoff:3.500A) Processing helix chain 'A' and resid 34 through 51 Processing helix chain 'A' and resid 61 through 78 Processing helix chain 'A' and resid 79 through 83 Processing helix chain 'A' and resid 91 through 114 removed outlier: 3.705A pdb=" N SER A 101 " --> pdb=" O GLY A 97 " (cutoff:3.500A) Processing helix chain 'A' and resid 124 through 129 removed outlier: 3.700A pdb=" N ARG A 129 " --> pdb=" O SER A 126 " (cutoff:3.500A) Processing helix chain 'A' and resid 130 through 147 Processing helix chain 'A' and resid 175 through 187 Processing helix chain 'A' and resid 237 through 253 removed outlier: 3.862A pdb=" N LYS A 242 " --> pdb=" O GLY A 238 " (cutoff:3.500A) Processing helix chain 'A' and resid 264 through 272 removed outlier: 4.350A pdb=" N SER A 268 " --> pdb=" O ALA A 264 " (cutoff:3.500A) Processing helix chain 'A' and resid 281 through 286 removed outlier: 3.702A pdb=" N HIS A 285 " --> pdb=" O GLN A 282 " (cutoff:3.500A) Processing helix chain 'E' and resid 73 through 77 Processing helix chain 'E' and resid 79 through 85 Processing helix chain 'B' and resid 5 through 13 removed outlier: 5.346A pdb=" N PHE B 10 " --> pdb=" O SER B 7 " (cutoff:3.500A) Processing helix chain 'B' and resid 22 through 27 Processing helix chain 'B' and resid 28 through 32 removed outlier: 3.791A pdb=" N GLY B 31 " --> pdb=" O GLY B 28 " (cutoff:3.500A) Processing helix chain 'B' and resid 34 through 51 Processing helix chain 'B' and resid 61 through 78 Processing helix chain 'B' and resid 79 through 83 Processing helix chain 'B' and resid 91 through 114 removed outlier: 3.705A pdb=" N SER B 101 " --> pdb=" O GLY B 97 " (cutoff:3.500A) Processing helix chain 'B' and resid 124 through 129 removed outlier: 3.700A pdb=" N ARG B 129 " --> pdb=" O SER B 126 " (cutoff:3.500A) Processing helix chain 'B' and resid 130 through 147 Processing helix chain 'B' and resid 175 through 187 Processing helix chain 'B' and resid 237 through 253 removed outlier: 3.862A pdb=" N LYS B 242 " --> pdb=" O GLY B 238 " (cutoff:3.500A) Processing helix chain 'B' and resid 264 through 272 removed outlier: 4.350A pdb=" N SER B 268 " --> pdb=" O ALA B 264 " (cutoff:3.500A) Processing helix chain 'B' and resid 281 through 286 removed outlier: 3.702A pdb=" N HIS B 285 " --> pdb=" O GLN B 282 " (cutoff:3.500A) Processing helix chain 'G' and resid 73 through 77 Processing helix chain 'G' and resid 79 through 85 Processing helix chain 'D' and resid 5 through 13 removed outlier: 5.346A pdb=" N PHE D 10 " --> pdb=" O SER D 7 " (cutoff:3.500A) Processing helix chain 'D' and resid 22 through 27 Processing helix chain 'D' and resid 28 through 32 removed outlier: 3.791A pdb=" N GLY D 31 " --> pdb=" O GLY D 28 " (cutoff:3.500A) Processing helix chain 'D' and resid 34 through 51 Processing helix chain 'D' and resid 61 through 78 Processing helix chain 'D' and resid 79 through 83 Processing helix chain 'D' and resid 91 through 114 removed outlier: 3.705A pdb=" N SER D 101 " --> pdb=" O GLY D 97 " (cutoff:3.500A) Processing helix chain 'D' and resid 124 through 129 removed outlier: 3.700A pdb=" N ARG D 129 " --> pdb=" O SER D 126 " (cutoff:3.500A) Processing helix chain 'D' and resid 130 through 147 Processing helix chain 'D' and resid 175 through 187 Processing helix chain 'D' and resid 237 through 253 removed outlier: 3.862A pdb=" N LYS D 242 " --> pdb=" O GLY D 238 " (cutoff:3.500A) Processing helix chain 'D' and resid 264 through 272 removed outlier: 4.350A pdb=" N SER D 268 " --> pdb=" O ALA D 264 " (cutoff:3.500A) Processing helix chain 'D' and resid 281 through 286 removed outlier: 3.702A pdb=" N HIS D 285 " --> pdb=" O GLN D 282 " (cutoff:3.500A) Processing helix chain 'H' and resid 73 through 77 Processing helix chain 'H' and resid 79 through 85 Processing sheet with id=AA1, first strand: chain 'C' and resid 117 through 123 removed outlier: 7.008A pdb=" N THR C 117 " --> pdb=" O ILE C 150 " (cutoff:3.500A) removed outlier: 7.780A pdb=" N VAL C 152 " --> pdb=" O THR C 117 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N ALA C 119 " --> pdb=" O VAL C 152 " (cutoff:3.500A) removed outlier: 7.947A pdb=" N ASN C 154 " --> pdb=" O ALA C 119 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N MET C 121 " --> pdb=" O ASN C 154 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N VAL C 55 " --> pdb=" O VAL C 149 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N ARG C 16 " --> pdb=" O LEU C 191 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N ILE C 193 " --> pdb=" O ARG C 16 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N VAL C 18 " --> pdb=" O ILE C 193 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N LEU C 195 " --> pdb=" O VAL C 18 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N LYS C 20 " --> pdb=" O LEU C 195 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N LEU C 192 " --> pdb=" O ILE C 257 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N THR C 259 " --> pdb=" O LEU C 192 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N LEU C 194 " --> pdb=" O THR C 259 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'A' and resid 117 through 123 removed outlier: 7.008A pdb=" N THR A 117 " --> pdb=" O ILE A 150 " (cutoff:3.500A) removed outlier: 7.780A pdb=" N VAL A 152 " --> pdb=" O THR A 117 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N ALA A 119 " --> pdb=" O VAL A 152 " (cutoff:3.500A) removed outlier: 7.947A pdb=" N ASN A 154 " --> pdb=" O ALA A 119 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N MET A 121 " --> pdb=" O ASN A 154 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N VAL A 55 " --> pdb=" O VAL A 149 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N ARG A 16 " --> pdb=" O LEU A 191 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N ILE A 193 " --> pdb=" O ARG A 16 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N VAL A 18 " --> pdb=" O ILE A 193 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N LEU A 195 " --> pdb=" O VAL A 18 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N LYS A 20 " --> pdb=" O LEU A 195 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N LEU A 192 " --> pdb=" O ILE A 257 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N THR A 259 " --> pdb=" O LEU A 192 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N LEU A 194 " --> pdb=" O THR A 259 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 117 through 123 removed outlier: 7.008A pdb=" N THR B 117 " --> pdb=" O ILE B 150 " (cutoff:3.500A) removed outlier: 7.780A pdb=" N VAL B 152 " --> pdb=" O THR B 117 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N ALA B 119 " --> pdb=" O VAL B 152 " (cutoff:3.500A) removed outlier: 7.947A pdb=" N ASN B 154 " --> pdb=" O ALA B 119 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N MET B 121 " --> pdb=" O ASN B 154 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N VAL B 55 " --> pdb=" O VAL B 149 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N ARG B 16 " --> pdb=" O LEU B 191 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N ILE B 193 " --> pdb=" O ARG B 16 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N VAL B 18 " --> pdb=" O ILE B 193 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N LEU B 195 " --> pdb=" O VAL B 18 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N LYS B 20 " --> pdb=" O LEU B 195 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N LEU B 192 " --> pdb=" O ILE B 257 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N THR B 259 " --> pdb=" O LEU B 192 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N LEU B 194 " --> pdb=" O THR B 259 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 117 through 123 removed outlier: 7.008A pdb=" N THR D 117 " --> pdb=" O ILE D 150 " (cutoff:3.500A) removed outlier: 7.780A pdb=" N VAL D 152 " --> pdb=" O THR D 117 " (cutoff:3.500A) removed outlier: 6.368A pdb=" N ALA D 119 " --> pdb=" O VAL D 152 " (cutoff:3.500A) removed outlier: 7.947A pdb=" N ASN D 154 " --> pdb=" O ALA D 119 " (cutoff:3.500A) removed outlier: 6.667A pdb=" N MET D 121 " --> pdb=" O ASN D 154 " (cutoff:3.500A) removed outlier: 6.042A pdb=" N VAL D 55 " --> pdb=" O VAL D 149 " (cutoff:3.500A) removed outlier: 6.914A pdb=" N ARG D 16 " --> pdb=" O LEU D 191 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N ILE D 193 " --> pdb=" O ARG D 16 " (cutoff:3.500A) removed outlier: 6.350A pdb=" N VAL D 18 " --> pdb=" O ILE D 193 " (cutoff:3.500A) removed outlier: 7.292A pdb=" N LEU D 195 " --> pdb=" O VAL D 18 " (cutoff:3.500A) removed outlier: 6.504A pdb=" N LYS D 20 " --> pdb=" O LEU D 195 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N LEU D 192 " --> pdb=" O ILE D 257 " (cutoff:3.500A) removed outlier: 7.672A pdb=" N THR D 259 " --> pdb=" O LEU D 192 " (cutoff:3.500A) removed outlier: 5.909A pdb=" N LEU D 194 " --> pdb=" O THR D 259 " (cutoff:3.500A) 460 hydrogen bonds defined for protein. 1212 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: 2.55 Time building geometry restraints manager: 2.86 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.21 - 1.32: 1788 1.32 - 1.44: 2040 1.44 - 1.56: 5136 1.56 - 1.68: 20 1.68 - 1.80: 64 Bond restraints: 9048 Sorted by residual: bond pdb=" OE2 RGP D 802 " pdb=" PA RGP D 802 " ideal model delta sigma weight residual 1.798 1.608 0.190 2.00e-02 2.50e+03 8.98e+01 bond pdb=" OE2 RGP C 802 " pdb=" PA RGP C 802 " ideal model delta sigma weight residual 1.798 1.608 0.190 2.00e-02 2.50e+03 8.98e+01 bond pdb=" OE2 RGP A 802 " pdb=" PA RGP A 802 " ideal model delta sigma weight residual 1.798 1.608 0.190 2.00e-02 2.50e+03 8.98e+01 bond pdb=" OE2 RGP B 802 " pdb=" PA RGP B 802 " ideal model delta sigma weight residual 1.798 1.608 0.190 2.00e-02 2.50e+03 8.98e+01 bond pdb=" CD RGP A 802 " pdb=" OE2 RGP A 802 " ideal model delta sigma weight residual 1.302 1.455 -0.153 2.00e-02 2.50e+03 5.86e+01 ... (remaining 9043 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.67: 11268 1.67 - 3.34: 620 3.34 - 5.01: 224 5.01 - 6.68: 80 6.68 - 8.34: 20 Bond angle restraints: 12212 Sorted by residual: angle pdb=" N ILE C 150 " pdb=" CA ILE C 150 " pdb=" C ILE C 150 " ideal model delta sigma weight residual 107.56 112.87 -5.31 9.10e-01 1.21e+00 3.40e+01 angle pdb=" N ILE B 150 " pdb=" CA ILE B 150 " pdb=" C ILE B 150 " ideal model delta sigma weight residual 107.56 112.87 -5.31 9.10e-01 1.21e+00 3.40e+01 angle pdb=" N ILE D 150 " pdb=" CA ILE D 150 " pdb=" C ILE D 150 " ideal model delta sigma weight residual 107.56 112.87 -5.31 9.10e-01 1.21e+00 3.40e+01 angle pdb=" N ILE A 150 " pdb=" CA ILE A 150 " pdb=" C ILE A 150 " ideal model delta sigma weight residual 107.56 112.87 -5.31 9.10e-01 1.21e+00 3.40e+01 angle pdb=" N VAL B 254 " pdb=" CA VAL B 254 " pdb=" C VAL B 254 " ideal model delta sigma weight residual 107.55 112.76 -5.21 9.90e-01 1.02e+00 2.77e+01 ... (remaining 12207 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 34.62: 5260 34.62 - 69.24: 178 69.24 - 103.86: 16 103.86 - 138.48: 8 138.48 - 173.11: 2 Dihedral angle restraints: 5464 sinusoidal: 2216 harmonic: 3248 Sorted by residual: dihedral pdb=" O1B ADP A 801 " pdb=" O3A ADP A 801 " pdb=" PB ADP A 801 " pdb=" PA ADP A 801 " ideal model delta sinusoidal sigma weight residual -60.00 113.10 -173.11 1 2.00e+01 2.50e-03 4.78e+01 dihedral pdb=" O1B ADP C 801 " pdb=" O3A ADP C 801 " pdb=" PB ADP C 801 " pdb=" PA ADP C 801 " ideal model delta sinusoidal sigma weight residual -60.00 113.10 -173.11 1 2.00e+01 2.50e-03 4.78e+01 dihedral pdb=" C5' ADP D 801 " pdb=" O5' ADP D 801 " pdb=" PA ADP D 801 " pdb=" O2A ADP D 801 " ideal model delta sinusoidal sigma weight residual 300.00 170.94 129.07 1 2.00e+01 2.50e-03 3.91e+01 ... (remaining 5461 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 972 0.043 - 0.085: 320 0.085 - 0.128: 96 0.128 - 0.170: 8 0.170 - 0.213: 12 Chirality restraints: 1408 Sorted by residual: chirality pdb=" CA MET D 110 " pdb=" N MET D 110 " pdb=" C MET D 110 " pdb=" CB MET D 110 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.13e+00 chirality pdb=" CA MET C 110 " pdb=" N MET C 110 " pdb=" C MET C 110 " pdb=" CB MET C 110 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.13e+00 chirality pdb=" CA MET B 110 " pdb=" N MET B 110 " pdb=" C MET B 110 " pdb=" CB MET B 110 " both_signs ideal model delta sigma weight residual False 2.51 2.30 0.21 2.00e-01 2.50e+01 1.13e+00 ... (remaining 1405 not shown) Planarity restraints: 1544 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB ASP A 115 " 0.011 2.00e-02 2.50e+03 2.22e-02 4.95e+00 pdb=" CG ASP A 115 " -0.038 2.00e-02 2.50e+03 pdb=" OD1 ASP A 115 " 0.014 2.00e-02 2.50e+03 pdb=" OD2 ASP A 115 " 0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASP C 115 " -0.011 2.00e-02 2.50e+03 2.22e-02 4.95e+00 pdb=" CG ASP C 115 " 0.038 2.00e-02 2.50e+03 pdb=" OD1 ASP C 115 " -0.014 2.00e-02 2.50e+03 pdb=" OD2 ASP C 115 " -0.013 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB ASP D 115 " 0.011 2.00e-02 2.50e+03 2.22e-02 4.95e+00 pdb=" CG ASP D 115 " -0.038 2.00e-02 2.50e+03 pdb=" OD1 ASP D 115 " 0.014 2.00e-02 2.50e+03 pdb=" OD2 ASP D 115 " 0.013 2.00e-02 2.50e+03 ... (remaining 1541 not shown) Histogram of nonbonded interaction distances: 2.24 - 2.77: 2014 2.77 - 3.31: 9110 3.31 - 3.84: 14972 3.84 - 4.37: 17476 4.37 - 4.90: 28944 Nonbonded interactions: 72516 Sorted by model distance: nonbonded pdb=" N GLU D 265 " pdb=" OE1 GLU D 265 " model vdw 2.242 3.120 nonbonded pdb=" N GLU B 265 " pdb=" OE1 GLU B 265 " model vdw 2.242 3.120 nonbonded pdb=" N GLU A 265 " pdb=" OE1 GLU A 265 " model vdw 2.242 3.120 nonbonded pdb=" N GLU C 265 " pdb=" OE1 GLU C 265 " model vdw 2.242 3.120 nonbonded pdb=" OD2 ASP B 208 " pdb=" OG1 THR B 210 " model vdw 2.246 3.040 ... (remaining 72511 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 'B' selection = chain 'C' selection = chain 'D' } ncs_group { reference = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' } 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: 0.630 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: 0.060 Set scattering table: 0.070 Process input model: 23.310 Find NCS groups from input model: 0.310 Set up NCS constraints: 0.040 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:2.910 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 27.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8089 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 : 0.009 0.190 9048 Z= 0.639 Angle : 1.064 8.344 12212 Z= 0.653 Chirality : 0.047 0.213 1408 Planarity : 0.005 0.047 1544 Dihedral : 18.094 173.106 3368 Min Nonbonded Distance : 2.242 Molprobity Statistics. All-atom Clashscore : 17.62 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.81 % Favored : 98.19 % Rotamer: Outliers : 2.13 % Allowed : 20.43 % Favored : 77.45 % 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: 1108 helix: 0.35 (0.22), residues: 580 sheet: -0.20 (0.41), residues: 188 loop : 0.56 (0.38), residues: 340 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.005 0.001 TRP C 174 HIS 0.006 0.001 HIS B 222 PHE 0.019 0.001 PHE B 153 TYR 0.024 0.002 TYR D 106 ARG 0.002 0.000 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 20 poor density : 186 time to evaluate : 0.929 Fit side-chains REVERT: C 68 GLN cc_start: 0.8657 (tm-30) cc_final: 0.7830 (tm-30) REVERT: A 68 GLN cc_start: 0.8651 (tm-30) cc_final: 0.7821 (tm-30) REVERT: B 68 GLN cc_start: 0.8641 (tm-30) cc_final: 0.7797 (tm-30) REVERT: D 68 GLN cc_start: 0.8648 (tm-30) cc_final: 0.7791 (tm-30) outliers start: 20 outliers final: 0 residues processed: 194 average time/residue: 0.2429 time to fit residues: 62.7556 Evaluate side-chains 179 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 179 time to evaluate : 1.034 ------------------------------------------------------------------------------- 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: 10.0000 chunk 47 optimal weight: 0.8980 chunk 28 optimal weight: 10.0000 chunk 57 optimal weight: 4.9990 chunk 45 optimal weight: 1.9990 chunk 87 optimal weight: 0.9990 chunk 33 optimal weight: 0.9980 chunk 53 optimal weight: 5.9990 chunk 65 optimal weight: 0.8980 chunk 101 optimal weight: 4.9990 overall best weight: 0.9584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 248 ASN ** D 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8099 moved from start: 0.1885 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 9048 Z= 0.198 Angle : 0.676 9.348 12212 Z= 0.326 Chirality : 0.042 0.142 1408 Planarity : 0.003 0.023 1544 Dihedral : 13.507 178.735 1300 Min Nonbonded Distance : 2.247 Molprobity Statistics. All-atom Clashscore : 7.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.08 % Favored : 98.92 % Rotamer: Outliers : 1.28 % Allowed : 19.89 % Favored : 78.83 % 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: 1.11 (0.26), residues: 1108 helix: 1.08 (0.21), residues: 596 sheet: 0.02 (0.41), residues: 188 loop : 0.85 (0.38), residues: 324 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.003 0.000 TRP D 287 HIS 0.003 0.001 HIS C 222 PHE 0.022 0.002 PHE F 80 TYR 0.023 0.002 TYR D 106 ARG 0.002 0.000 ARG C 162 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 214 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 12 poor density : 202 time to evaluate : 1.163 Fit side-chains REVERT: C 80 PHE cc_start: 0.9351 (t80) cc_final: 0.9105 (t80) REVERT: C 89 GLU cc_start: 0.8553 (tp30) cc_final: 0.8352 (tp30) REVERT: C 115 ASP cc_start: 0.8845 (t0) cc_final: 0.8630 (t0) REVERT: C 157 ASP cc_start: 0.8684 (m-30) cc_final: 0.8450 (m-30) REVERT: C 186 GLU cc_start: 0.8299 (tm-30) cc_final: 0.8085 (tm-30) REVERT: A 115 ASP cc_start: 0.8846 (t0) cc_final: 0.8627 (t0) REVERT: A 131 LYS cc_start: 0.9190 (pttm) cc_final: 0.8933 (mmmt) REVERT: A 157 ASP cc_start: 0.8680 (m-30) cc_final: 0.8457 (m-30) REVERT: B 54 GLU cc_start: 0.8560 (mp0) cc_final: 0.7949 (pm20) REVERT: B 115 ASP cc_start: 0.8888 (t0) cc_final: 0.8656 (t0) REVERT: B 132 ASP cc_start: 0.8823 (t0) cc_final: 0.8528 (t0) REVERT: B 157 ASP cc_start: 0.8696 (m-30) cc_final: 0.8449 (m-30) REVERT: B 220 GLU cc_start: 0.9288 (tp30) cc_final: 0.9009 (tm-30) REVERT: B 251 TYR cc_start: 0.8296 (m-80) cc_final: 0.7940 (m-80) REVERT: D 115 ASP cc_start: 0.8833 (t0) cc_final: 0.8610 (t0) REVERT: D 132 ASP cc_start: 0.8851 (t0) cc_final: 0.8575 (t0) REVERT: D 157 ASP cc_start: 0.8705 (m-30) cc_final: 0.8448 (m-30) REVERT: D 186 GLU cc_start: 0.8341 (tm-30) cc_final: 0.8083 (tm-30) REVERT: D 251 TYR cc_start: 0.8325 (m-80) cc_final: 0.7980 (m-80) outliers start: 12 outliers final: 4 residues processed: 206 average time/residue: 0.2396 time to fit residues: 66.2545 Evaluate side-chains 180 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 176 time to evaluate : 0.982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain A residue 23 THR Chi-restraints excluded: chain B residue 23 THR Chi-restraints excluded: chain D residue 23 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 56 optimal weight: 10.0000 chunk 31 optimal weight: 1.9990 chunk 84 optimal weight: 10.0000 chunk 69 optimal weight: 8.9990 chunk 28 optimal weight: 10.0000 chunk 101 optimal weight: 6.9990 chunk 110 optimal weight: 1.9990 chunk 90 optimal weight: 6.9990 chunk 34 optimal weight: 2.9990 chunk 81 optimal weight: 8.9990 chunk 100 optimal weight: 2.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 176 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 248 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8217 moved from start: 0.2487 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.043 9048 Z= 0.369 Angle : 0.709 13.810 12212 Z= 0.339 Chirality : 0.043 0.177 1408 Planarity : 0.004 0.031 1544 Dihedral : 12.488 150.764 1300 Min Nonbonded Distance : 1.989 Molprobity Statistics. All-atom Clashscore : 8.25 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.62 % Favored : 98.38 % Rotamer: Outliers : 3.30 % Allowed : 20.85 % Favored : 75.85 % 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: 1.31 (0.26), residues: 1108 helix: 1.33 (0.21), residues: 596 sheet: -0.03 (0.39), residues: 188 loop : 0.84 (0.37), residues: 324 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.006 0.001 TRP A 174 HIS 0.004 0.001 HIS B 222 PHE 0.027 0.002 PHE E 80 TYR 0.028 0.002 TYR A 106 ARG 0.002 0.000 ARG C 71 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 207 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 31 poor density : 176 time to evaluate : 1.037 Fit side-chains REVERT: C 110 MET cc_start: 0.8730 (mtt) cc_final: 0.8400 (mtt) REVERT: C 115 ASP cc_start: 0.8952 (t0) cc_final: 0.8615 (t0) REVERT: C 121 MET cc_start: 0.9118 (OUTLIER) cc_final: 0.7860 (mmm) REVERT: C 131 LYS cc_start: 0.9042 (mmmt) cc_final: 0.8839 (mmmt) REVERT: C 132 ASP cc_start: 0.9340 (m-30) cc_final: 0.8637 (t0) REVERT: C 157 ASP cc_start: 0.8781 (m-30) cc_final: 0.8538 (m-30) REVERT: A 104 MET cc_start: 0.9561 (tpt) cc_final: 0.9357 (mmm) REVERT: A 110 MET cc_start: 0.8747 (mtt) cc_final: 0.8409 (mtt) REVERT: A 115 ASP cc_start: 0.8938 (t0) cc_final: 0.8603 (t0) REVERT: A 121 MET cc_start: 0.9123 (OUTLIER) cc_final: 0.7910 (mmm) REVERT: A 157 ASP cc_start: 0.8775 (m-30) cc_final: 0.8524 (m-30) REVERT: A 287 TRP cc_start: 0.7867 (m-10) cc_final: 0.7633 (m-10) REVERT: B 83 LEU cc_start: 0.9412 (OUTLIER) cc_final: 0.9156 (mp) REVERT: B 115 ASP cc_start: 0.8971 (t0) cc_final: 0.8659 (t0) REVERT: B 121 MET cc_start: 0.9056 (OUTLIER) cc_final: 0.7804 (mmm) REVERT: B 157 ASP cc_start: 0.8783 (m-30) cc_final: 0.8458 (m-30) REVERT: B 287 TRP cc_start: 0.7803 (m-10) cc_final: 0.7561 (m-10) REVERT: D 115 ASP cc_start: 0.8944 (t0) cc_final: 0.8623 (t0) REVERT: D 121 MET cc_start: 0.9069 (OUTLIER) cc_final: 0.7836 (mmm) REVERT: D 157 ASP cc_start: 0.8803 (m-30) cc_final: 0.8478 (m-30) REVERT: D 287 TRP cc_start: 0.7768 (m-10) cc_final: 0.7554 (m-10) outliers start: 31 outliers final: 14 residues processed: 191 average time/residue: 0.2424 time to fit residues: 61.9244 Evaluate side-chains 189 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 170 time to evaluate : 1.067 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 121 MET Chi-restraints excluded: chain C residue 210 THR Chi-restraints excluded: chain C residue 285 HIS Chi-restraints excluded: chain F residue 83 LEU Chi-restraints excluded: chain A residue 23 THR Chi-restraints excluded: chain A residue 121 MET Chi-restraints excluded: chain A residue 147 MET Chi-restraints excluded: chain A residue 285 HIS Chi-restraints excluded: chain B residue 23 THR Chi-restraints excluded: chain B residue 83 LEU Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 210 THR Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain D residue 23 THR Chi-restraints excluded: chain D residue 121 MET Chi-restraints excluded: chain D residue 147 MET Chi-restraints excluded: chain D residue 210 THR Chi-restraints excluded: chain D residue 285 HIS Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 76 optimal weight: 1.9990 chunk 52 optimal weight: 7.9990 chunk 11 optimal weight: 3.9990 chunk 48 optimal weight: 1.9990 chunk 68 optimal weight: 3.9990 chunk 102 optimal weight: 6.9990 chunk 108 optimal weight: 3.9990 chunk 53 optimal weight: 1.9990 chunk 96 optimal weight: 4.9990 chunk 29 optimal weight: 5.9990 chunk 90 optimal weight: 4.9990 overall best weight: 2.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 84 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 223 GLN ** C 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 223 GLN ** B 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 223 GLN ** D 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8218 moved from start: 0.2690 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.039 9048 Z= 0.310 Angle : 0.680 16.577 12212 Z= 0.320 Chirality : 0.042 0.154 1408 Planarity : 0.003 0.028 1544 Dihedral : 11.832 136.335 1300 Min Nonbonded Distance : 2.037 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.62 % Favored : 98.38 % Rotamer: Outliers : 3.94 % Allowed : 20.43 % Favored : 75.64 % 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: 1.52 (0.26), residues: 1108 helix: 1.53 (0.21), residues: 596 sheet: -0.13 (0.38), residues: 188 loop : 1.03 (0.38), residues: 324 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP C 287 HIS 0.003 0.001 HIS B 222 PHE 0.024 0.002 PHE C 80 TYR 0.026 0.002 TYR D 106 ARG 0.001 0.000 ARG C 134 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 215 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 178 time to evaluate : 1.057 Fit side-chains REVERT: C 83 LEU cc_start: 0.9405 (OUTLIER) cc_final: 0.9109 (mp) REVERT: C 115 ASP cc_start: 0.8950 (t0) cc_final: 0.8617 (t0) REVERT: C 121 MET cc_start: 0.9146 (OUTLIER) cc_final: 0.7924 (mmm) REVERT: C 132 ASP cc_start: 0.9331 (m-30) cc_final: 0.8616 (t0) REVERT: C 157 ASP cc_start: 0.8761 (m-30) cc_final: 0.8483 (m-30) REVERT: A 104 MET cc_start: 0.9560 (tpt) cc_final: 0.9356 (mmm) REVERT: A 115 ASP cc_start: 0.8938 (t0) cc_final: 0.8620 (t0) REVERT: A 121 MET cc_start: 0.9154 (OUTLIER) cc_final: 0.7972 (mmm) REVERT: A 157 ASP cc_start: 0.8676 (m-30) cc_final: 0.8458 (m-30) REVERT: B 115 ASP cc_start: 0.8944 (t0) cc_final: 0.8636 (t0) REVERT: B 121 MET cc_start: 0.9084 (OUTLIER) cc_final: 0.7849 (mmm) REVERT: B 157 ASP cc_start: 0.8685 (m-30) cc_final: 0.8430 (m-30) REVERT: B 287 TRP cc_start: 0.8060 (m-10) cc_final: 0.7569 (m-10) REVERT: D 83 LEU cc_start: 0.9447 (OUTLIER) cc_final: 0.9132 (mp) REVERT: D 115 ASP cc_start: 0.8948 (t0) cc_final: 0.8618 (t0) REVERT: D 121 MET cc_start: 0.9100 (OUTLIER) cc_final: 0.7893 (mmm) REVERT: D 157 ASP cc_start: 0.8716 (m-30) cc_final: 0.8489 (m-30) REVERT: D 287 TRP cc_start: 0.8028 (m-10) cc_final: 0.7606 (m-10) outliers start: 37 outliers final: 15 residues processed: 199 average time/residue: 0.2224 time to fit residues: 59.8339 Evaluate side-chains 194 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 21 poor density : 173 time to evaluate : 0.932 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 121 MET Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 285 HIS Chi-restraints excluded: chain A residue 23 THR Chi-restraints excluded: chain A residue 121 MET Chi-restraints excluded: chain A residue 147 MET Chi-restraints excluded: chain B residue 23 THR Chi-restraints excluded: chain B residue 85 LYS Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain B residue 285 HIS Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain D residue 23 THR Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain D residue 121 MET Chi-restraints excluded: chain D residue 138 SER Chi-restraints excluded: chain D residue 147 MET Chi-restraints excluded: chain H residue 83 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 61 optimal weight: 3.9990 chunk 1 optimal weight: 6.9990 chunk 80 optimal weight: 6.9990 chunk 44 optimal weight: 6.9990 chunk 92 optimal weight: 9.9990 chunk 74 optimal weight: 2.9990 chunk 0 optimal weight: 8.9990 chunk 55 optimal weight: 9.9990 chunk 97 optimal weight: 0.9990 chunk 27 optimal weight: 0.9990 chunk 36 optimal weight: 0.8980 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 248 ASN ** B 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 248 ASN ** D 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8208 moved from start: 0.2898 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 9048 Z= 0.250 Angle : 0.658 8.945 12212 Z= 0.310 Chirality : 0.041 0.160 1408 Planarity : 0.003 0.027 1544 Dihedral : 11.569 135.496 1300 Min Nonbonded Distance : 1.993 Molprobity Statistics. All-atom Clashscore : 8.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.35 % Favored : 98.65 % Rotamer: Outliers : 2.87 % Allowed : 21.81 % Favored : 75.32 % 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: 1.66 (0.26), residues: 1108 helix: 1.60 (0.21), residues: 596 sheet: -0.12 (0.38), residues: 188 loop : 1.22 (0.39), residues: 324 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP C 287 HIS 0.002 0.001 HIS C 222 PHE 0.024 0.001 PHE H 80 TYR 0.033 0.002 TYR B 106 ARG 0.001 0.000 ARG C 71 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 206 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 179 time to evaluate : 1.156 Fit side-chains REVERT: C 83 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.9148 (mp) REVERT: C 115 ASP cc_start: 0.8948 (t0) cc_final: 0.8618 (t0) REVERT: C 121 MET cc_start: 0.9194 (OUTLIER) cc_final: 0.7985 (mmm) REVERT: C 132 ASP cc_start: 0.9336 (m-30) cc_final: 0.8621 (t0) REVERT: C 157 ASP cc_start: 0.8730 (m-30) cc_final: 0.8477 (m-30) REVERT: C 239 MET cc_start: 0.7077 (mtp) cc_final: 0.6793 (ttm) REVERT: A 115 ASP cc_start: 0.8923 (t0) cc_final: 0.8588 (t0) REVERT: A 121 MET cc_start: 0.9178 (OUTLIER) cc_final: 0.8012 (mmm) REVERT: A 157 ASP cc_start: 0.8674 (m-30) cc_final: 0.8444 (m-30) REVERT: A 239 MET cc_start: 0.7091 (mtp) cc_final: 0.6805 (ttm) REVERT: B 115 ASP cc_start: 0.8912 (t0) cc_final: 0.8594 (t0) REVERT: B 121 MET cc_start: 0.9127 (OUTLIER) cc_final: 0.7958 (mmm) REVERT: B 157 ASP cc_start: 0.8675 (m-30) cc_final: 0.8449 (m-30) REVERT: B 219 LYS cc_start: 0.8436 (mttt) cc_final: 0.8207 (mtmt) REVERT: B 287 TRP cc_start: 0.8247 (m-10) cc_final: 0.7860 (m-10) REVERT: D 83 LEU cc_start: 0.9415 (OUTLIER) cc_final: 0.9095 (mp) REVERT: D 115 ASP cc_start: 0.8889 (t0) cc_final: 0.8556 (t0) REVERT: D 121 MET cc_start: 0.9131 (OUTLIER) cc_final: 0.7947 (mmm) REVERT: D 157 ASP cc_start: 0.8705 (m-30) cc_final: 0.8497 (m-30) REVERT: D 287 TRP cc_start: 0.8199 (m-10) cc_final: 0.7886 (m-10) outliers start: 27 outliers final: 11 residues processed: 194 average time/residue: 0.2317 time to fit residues: 60.5182 Evaluate side-chains 183 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 166 time to evaluate : 0.982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 83 LEU Chi-restraints excluded: chain C residue 121 MET Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain A residue 121 MET Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain A residue 285 HIS Chi-restraints excluded: chain B residue 14 VAL Chi-restraints excluded: chain B residue 85 LYS Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain B residue 285 HIS Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain D residue 121 MET Chi-restraints excluded: chain D residue 285 HIS Chi-restraints excluded: chain H residue 83 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 97 optimal weight: 6.9990 chunk 21 optimal weight: 10.0000 chunk 63 optimal weight: 4.9990 chunk 26 optimal weight: 5.9990 chunk 108 optimal weight: 8.9990 chunk 89 optimal weight: 4.9990 chunk 50 optimal weight: 5.9990 chunk 9 optimal weight: 6.9990 chunk 35 optimal weight: 0.9990 chunk 56 optimal weight: 10.0000 chunk 104 optimal weight: 1.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 223 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 223 GLN ** B 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8252 moved from start: 0.3131 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.047 9048 Z= 0.410 Angle : 0.730 6.991 12212 Z= 0.350 Chirality : 0.043 0.181 1408 Planarity : 0.004 0.031 1544 Dihedral : 11.444 133.468 1300 Min Nonbonded Distance : 1.924 Molprobity Statistics. All-atom Clashscore : 9.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 2.17 % Favored : 97.83 % Rotamer: Outliers : 3.94 % Allowed : 22.55 % Favored : 73.51 % 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: 1.29 (0.26), residues: 1108 helix: 1.39 (0.21), residues: 620 sheet: -0.07 (0.39), residues: 168 loop : 0.57 (0.38), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.053 0.003 TRP C 287 HIS 0.002 0.001 HIS B 222 PHE 0.039 0.002 PHE F 80 TYR 0.018 0.002 TYR G 72 ARG 0.002 0.000 ARG C 8 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 211 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 174 time to evaluate : 1.102 Fit side-chains REVERT: C 115 ASP cc_start: 0.8983 (t0) cc_final: 0.8621 (t0) REVERT: C 121 MET cc_start: 0.9264 (OUTLIER) cc_final: 0.8144 (mmm) REVERT: C 132 ASP cc_start: 0.9370 (m-30) cc_final: 0.8912 (t0) REVERT: C 157 ASP cc_start: 0.8778 (m-30) cc_final: 0.8491 (m-30) REVERT: C 219 LYS cc_start: 0.8440 (mttt) cc_final: 0.8167 (mtmt) REVERT: A 104 MET cc_start: 0.9509 (mmm) cc_final: 0.9301 (tpp) REVERT: A 110 MET cc_start: 0.8499 (mtp) cc_final: 0.8250 (mtp) REVERT: A 115 ASP cc_start: 0.8964 (t0) cc_final: 0.8627 (t0) REVERT: A 121 MET cc_start: 0.9239 (OUTLIER) cc_final: 0.8087 (mmm) REVERT: A 239 MET cc_start: 0.7381 (OUTLIER) cc_final: 0.7179 (ttm) REVERT: A 287 TRP cc_start: 0.8073 (m-10) cc_final: 0.7830 (m-10) REVERT: B 106 TYR cc_start: 0.8965 (t80) cc_final: 0.8670 (t80) REVERT: B 115 ASP cc_start: 0.8943 (t0) cc_final: 0.8617 (t0) REVERT: B 121 MET cc_start: 0.9191 (OUTLIER) cc_final: 0.7982 (mmm) REVERT: B 157 ASP cc_start: 0.8776 (m-30) cc_final: 0.8575 (m-30) REVERT: D 83 LEU cc_start: 0.9417 (OUTLIER) cc_final: 0.9086 (mp) REVERT: D 115 ASP cc_start: 0.8970 (t0) cc_final: 0.8608 (t0) REVERT: D 121 MET cc_start: 0.9174 (OUTLIER) cc_final: 0.7967 (mmm) REVERT: D 157 ASP cc_start: 0.8800 (m-30) cc_final: 0.8595 (m-30) REVERT: D 239 MET cc_start: 0.7557 (mtp) cc_final: 0.7130 (ttm) outliers start: 37 outliers final: 21 residues processed: 191 average time/residue: 0.2257 time to fit residues: 58.2290 Evaluate side-chains 197 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 27 poor density : 170 time to evaluate : 0.922 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 14 VAL Chi-restraints excluded: chain C residue 121 MET Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 285 HIS Chi-restraints excluded: chain F residue 82 ASP Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 121 MET Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain A residue 147 MET Chi-restraints excluded: chain A residue 239 MET Chi-restraints excluded: chain A residue 285 HIS Chi-restraints excluded: chain E residue 83 LEU Chi-restraints excluded: chain B residue 14 VAL Chi-restraints excluded: chain B residue 85 LYS Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain B residue 285 HIS Chi-restraints excluded: chain G residue 83 LEU Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 83 LEU Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain D residue 121 MET Chi-restraints excluded: chain D residue 138 SER Chi-restraints excluded: chain D residue 147 MET Chi-restraints excluded: chain D residue 210 THR Chi-restraints excluded: chain D residue 285 HIS Chi-restraints excluded: chain H residue 83 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 12 optimal weight: 0.9980 chunk 61 optimal weight: 1.9990 chunk 79 optimal weight: 6.9990 chunk 91 optimal weight: 3.9990 chunk 60 optimal weight: 2.9990 chunk 107 optimal weight: 2.9990 chunk 67 optimal weight: 3.9990 chunk 65 optimal weight: 1.9990 chunk 49 optimal weight: 9.9990 chunk 66 optimal weight: 0.8980 chunk 43 optimal weight: 0.8980 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 223 GLN ** C 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8197 moved from start: 0.3200 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 9048 Z= 0.215 Angle : 0.666 7.157 12212 Z= 0.316 Chirality : 0.041 0.204 1408 Planarity : 0.003 0.029 1544 Dihedral : 10.962 132.381 1300 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 7.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.17 % Favored : 98.83 % Rotamer: Outliers : 2.66 % Allowed : 23.83 % Favored : 73.51 % 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: 1.51 (0.26), residues: 1108 helix: 1.49 (0.21), residues: 620 sheet: 0.15 (0.41), residues: 168 loop : 0.75 (0.38), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.050 0.004 TRP C 287 HIS 0.001 0.000 HIS C 222 PHE 0.031 0.002 PHE F 80 TYR 0.038 0.002 TYR D 106 ARG 0.003 0.000 ARG D 8 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 205 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 25 poor density : 180 time to evaluate : 1.022 Fit side-chains revert: symmetry clash REVERT: C 115 ASP cc_start: 0.8898 (t0) cc_final: 0.8542 (t0) REVERT: C 121 MET cc_start: 0.9233 (OUTLIER) cc_final: 0.8070 (mmm) REVERT: C 131 LYS cc_start: 0.9302 (pttm) cc_final: 0.8930 (mmmt) REVERT: C 132 ASP cc_start: 0.9350 (m-30) cc_final: 0.8616 (t0) REVERT: C 157 ASP cc_start: 0.8696 (m-30) cc_final: 0.8429 (m-30) REVERT: C 219 LYS cc_start: 0.8376 (mttt) cc_final: 0.8149 (mtmt) REVERT: A 115 ASP cc_start: 0.8882 (t0) cc_final: 0.8541 (t0) REVERT: A 120 GLN cc_start: 0.9215 (tt0) cc_final: 0.9001 (tt0) REVERT: A 121 MET cc_start: 0.9237 (OUTLIER) cc_final: 0.8100 (mmm) REVERT: B 115 ASP cc_start: 0.8910 (t0) cc_final: 0.8589 (t0) REVERT: B 121 MET cc_start: 0.9175 (OUTLIER) cc_final: 0.7984 (mmm) REVERT: B 157 ASP cc_start: 0.8670 (m-30) cc_final: 0.8452 (m-30) REVERT: B 251 TYR cc_start: 0.8622 (OUTLIER) cc_final: 0.8347 (m-80) REVERT: B 287 TRP cc_start: 0.8116 (m-10) cc_final: 0.7895 (m-10) REVERT: D 115 ASP cc_start: 0.8880 (t0) cc_final: 0.8540 (t0) REVERT: D 121 MET cc_start: 0.9170 (OUTLIER) cc_final: 0.8018 (mmm) REVERT: D 157 ASP cc_start: 0.8684 (m-30) cc_final: 0.8472 (m-30) REVERT: D 239 MET cc_start: 0.7550 (mtp) cc_final: 0.7154 (ttm) outliers start: 25 outliers final: 12 residues processed: 192 average time/residue: 0.2328 time to fit residues: 60.3398 Evaluate side-chains 190 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 17 poor density : 173 time to evaluate : 1.112 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 14 VAL Chi-restraints excluded: chain C residue 121 MET Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain C residue 223 GLN Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 121 MET Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain E residue 82 ASP Chi-restraints excluded: chain B residue 85 LYS Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain B residue 251 TYR Chi-restraints excluded: chain B residue 285 HIS Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain D residue 121 MET Chi-restraints excluded: chain D residue 285 HIS Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 64 optimal weight: 0.9990 chunk 32 optimal weight: 3.9990 chunk 21 optimal weight: 9.9990 chunk 20 optimal weight: 9.9990 chunk 68 optimal weight: 2.9990 chunk 73 optimal weight: 6.9990 chunk 53 optimal weight: 8.9990 chunk 10 optimal weight: 3.9990 chunk 84 optimal weight: 10.0000 chunk 98 optimal weight: 6.9990 chunk 103 optimal weight: 0.0570 overall best weight: 2.4106 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 248 ASN ** B 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8218 moved from start: 0.3316 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 9048 Z= 0.291 Angle : 0.688 7.877 12212 Z= 0.328 Chirality : 0.041 0.165 1408 Planarity : 0.003 0.029 1544 Dihedral : 10.639 130.997 1300 Min Nonbonded Distance : 1.984 Molprobity Statistics. All-atom Clashscore : 8.81 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.62 % Favored : 98.38 % Rotamer: Outliers : 2.77 % Allowed : 24.36 % Favored : 72.87 % 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: 1.52 (0.26), residues: 1108 helix: 1.50 (0.21), residues: 620 sheet: 0.15 (0.41), residues: 168 loop : 0.77 (0.37), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.046 0.004 TRP C 287 HIS 0.003 0.001 HIS C 285 PHE 0.031 0.002 PHE F 80 TYR 0.019 0.002 TYR E 72 ARG 0.002 0.000 ARG D 6 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 197 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 26 poor density : 171 time to evaluate : 1.028 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: C 115 ASP cc_start: 0.8894 (t0) cc_final: 0.8545 (t0) REVERT: C 121 MET cc_start: 0.9259 (OUTLIER) cc_final: 0.8111 (mmm) REVERT: C 131 LYS cc_start: 0.9338 (pttm) cc_final: 0.9077 (ptpp) REVERT: C 132 ASP cc_start: 0.9408 (m-30) cc_final: 0.8847 (t0) REVERT: C 157 ASP cc_start: 0.8717 (m-30) cc_final: 0.8440 (m-30) REVERT: C 219 LYS cc_start: 0.8464 (mttt) cc_final: 0.8248 (mtmt) REVERT: A 110 MET cc_start: 0.8528 (OUTLIER) cc_final: 0.8213 (mtp) REVERT: A 115 ASP cc_start: 0.8897 (t0) cc_final: 0.8572 (t0) REVERT: A 121 MET cc_start: 0.9264 (OUTLIER) cc_final: 0.8118 (mmm) REVERT: A 251 TYR cc_start: 0.8318 (m-80) cc_final: 0.7930 (m-80) REVERT: B 115 ASP cc_start: 0.8915 (t0) cc_final: 0.8591 (t0) REVERT: B 121 MET cc_start: 0.9191 (OUTLIER) cc_final: 0.7999 (mmm) REVERT: B 157 ASP cc_start: 0.8698 (m-30) cc_final: 0.8482 (m-30) REVERT: B 251 TYR cc_start: 0.8623 (OUTLIER) cc_final: 0.8357 (m-80) REVERT: D 115 ASP cc_start: 0.8899 (t0) cc_final: 0.8573 (t0) REVERT: D 121 MET cc_start: 0.9203 (OUTLIER) cc_final: 0.8042 (mmm) REVERT: D 157 ASP cc_start: 0.8715 (m-30) cc_final: 0.8492 (m-30) REVERT: D 239 MET cc_start: 0.7627 (mtp) cc_final: 0.7235 (ttm) outliers start: 26 outliers final: 13 residues processed: 183 average time/residue: 0.2430 time to fit residues: 60.1730 Evaluate side-chains 189 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 19 poor density : 170 time to evaluate : 1.050 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 14 VAL Chi-restraints excluded: chain C residue 121 MET Chi-restraints excluded: chain C residue 138 SER Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 110 MET Chi-restraints excluded: chain A residue 121 MET Chi-restraints excluded: chain A residue 138 SER Chi-restraints excluded: chain E residue 82 ASP Chi-restraints excluded: chain B residue 14 VAL Chi-restraints excluded: chain B residue 85 LYS Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain B residue 251 TYR Chi-restraints excluded: chain B residue 285 HIS Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 85 LYS Chi-restraints excluded: chain D residue 121 MET Chi-restraints excluded: chain D residue 138 SER Chi-restraints excluded: chain D residue 285 HIS Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 94 optimal weight: 0.9980 chunk 100 optimal weight: 6.9990 chunk 103 optimal weight: 0.6980 chunk 60 optimal weight: 3.9990 chunk 43 optimal weight: 0.9980 chunk 78 optimal weight: 2.9990 chunk 30 optimal weight: 0.0070 chunk 90 optimal weight: 0.9980 chunk 95 optimal weight: 2.9990 chunk 66 optimal weight: 0.8980 chunk 106 optimal weight: 7.9990 overall best weight: 0.7198 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 223 GLN ** C 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8168 moved from start: 0.3439 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.042 9048 Z= 0.190 Angle : 0.665 8.044 12212 Z= 0.318 Chirality : 0.040 0.145 1408 Planarity : 0.003 0.029 1544 Dihedral : 10.093 129.536 1300 Min Nonbonded Distance : 2.090 Molprobity Statistics. All-atom Clashscore : 7.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.63 % Favored : 99.37 % Rotamer: Outliers : 1.60 % Allowed : 25.53 % Favored : 72.87 % 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: 1.63 (0.26), residues: 1108 helix: 1.49 (0.22), residues: 620 sheet: 0.30 (0.42), residues: 168 loop : 0.98 (0.37), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.040 0.003 TRP C 287 HIS 0.001 0.000 HIS C 222 PHE 0.027 0.001 PHE G 80 TYR 0.022 0.002 TYR B 106 ARG 0.003 0.000 ARG B 134 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 193 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 15 poor density : 178 time to evaluate : 1.124 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 115 ASP cc_start: 0.8834 (t0) cc_final: 0.8537 (t0) REVERT: C 121 MET cc_start: 0.9244 (OUTLIER) cc_final: 0.8290 (mtm) REVERT: A 115 ASP cc_start: 0.8820 (t0) cc_final: 0.8523 (t0) REVERT: A 121 MET cc_start: 0.9244 (OUTLIER) cc_final: 0.8306 (mtm) REVERT: A 251 TYR cc_start: 0.8372 (m-80) cc_final: 0.8028 (m-80) REVERT: B 115 ASP cc_start: 0.8859 (t0) cc_final: 0.8582 (t0) REVERT: B 121 MET cc_start: 0.9170 (OUTLIER) cc_final: 0.8031 (mmm) REVERT: B 157 ASP cc_start: 0.8581 (m-30) cc_final: 0.8355 (m-30) REVERT: B 251 TYR cc_start: 0.8612 (OUTLIER) cc_final: 0.8360 (m-80) REVERT: D 106 TYR cc_start: 0.8709 (t80) cc_final: 0.8462 (t80) REVERT: D 115 ASP cc_start: 0.8825 (t0) cc_final: 0.8543 (t0) REVERT: D 121 MET cc_start: 0.9182 (OUTLIER) cc_final: 0.8006 (mmm) REVERT: D 157 ASP cc_start: 0.8602 (m-30) cc_final: 0.8367 (m-30) REVERT: D 239 MET cc_start: 0.7466 (mtp) cc_final: 0.7039 (ttm) REVERT: D 251 TYR cc_start: 0.8444 (m-80) cc_final: 0.8179 (m-80) outliers start: 15 outliers final: 6 residues processed: 184 average time/residue: 0.2395 time to fit residues: 59.1239 Evaluate side-chains 189 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 178 time to evaluate : 0.926 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 14 VAL Chi-restraints excluded: chain C residue 121 MET Chi-restraints excluded: chain C residue 223 GLN Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 121 MET Chi-restraints excluded: chain B residue 14 VAL Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain B residue 251 TYR Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 121 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 64 optimal weight: 6.9990 chunk 50 optimal weight: 3.9990 chunk 73 optimal weight: 3.9990 chunk 111 optimal weight: 3.9990 chunk 102 optimal weight: 0.0270 chunk 88 optimal weight: 1.9990 chunk 9 optimal weight: 4.9990 chunk 68 optimal weight: 5.9990 chunk 54 optimal weight: 5.9990 chunk 70 optimal weight: 3.9990 chunk 94 optimal weight: 0.9990 overall best weight: 2.2046 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** C 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN ** D 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8202 moved from start: 0.3585 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 9048 Z= 0.279 Angle : 0.704 8.544 12212 Z= 0.339 Chirality : 0.041 0.171 1408 Planarity : 0.003 0.028 1544 Dihedral : 9.880 129.742 1300 Min Nonbonded Distance : 1.996 Molprobity Statistics. All-atom Clashscore : 8.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.26 % Favored : 98.74 % Rotamer: Outliers : 1.49 % Allowed : 26.06 % Favored : 72.45 % 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: 1.68 (0.26), residues: 1108 helix: 1.54 (0.22), residues: 620 sheet: 0.32 (0.41), residues: 168 loop : 0.99 (0.37), residues: 320 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.043 0.004 TRP C 287 HIS 0.008 0.001 HIS C 222 PHE 0.028 0.002 PHE G 80 TYR 0.040 0.002 TYR B 106 ARG 0.002 0.000 ARG B 6 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2216 Ramachandran restraints generated. 1108 Oldfield, 0 Emsley, 1108 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 192 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 14 poor density : 178 time to evaluate : 0.946 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: C 115 ASP cc_start: 0.8836 (t0) cc_final: 0.8533 (t0) REVERT: C 121 MET cc_start: 0.9272 (OUTLIER) cc_final: 0.8077 (mmm) REVERT: C 251 TYR cc_start: 0.8434 (m-80) cc_final: 0.8126 (m-80) REVERT: A 115 ASP cc_start: 0.8837 (t0) cc_final: 0.8532 (t0) REVERT: A 121 MET cc_start: 0.9277 (OUTLIER) cc_final: 0.8129 (mmm) REVERT: A 251 TYR cc_start: 0.8456 (m-80) cc_final: 0.8117 (m-80) REVERT: B 54 GLU cc_start: 0.8446 (mp0) cc_final: 0.7791 (pm20) REVERT: B 115 ASP cc_start: 0.8844 (t0) cc_final: 0.8566 (t0) REVERT: B 121 MET cc_start: 0.9211 (OUTLIER) cc_final: 0.8024 (mmm) REVERT: B 157 ASP cc_start: 0.8669 (m-30) cc_final: 0.8442 (m-30) REVERT: B 251 TYR cc_start: 0.8650 (OUTLIER) cc_final: 0.8372 (m-80) REVERT: B 265 GLU cc_start: 0.9111 (pm20) cc_final: 0.8909 (pm20) REVERT: D 115 ASP cc_start: 0.8856 (t0) cc_final: 0.8559 (t0) REVERT: D 121 MET cc_start: 0.9205 (OUTLIER) cc_final: 0.8045 (mmm) REVERT: D 157 ASP cc_start: 0.8684 (m-30) cc_final: 0.8435 (m-30) REVERT: D 239 MET cc_start: 0.7607 (mtp) cc_final: 0.7224 (ttm) REVERT: D 251 TYR cc_start: 0.8449 (m-80) cc_final: 0.8169 (m-80) outliers start: 14 outliers final: 6 residues processed: 183 average time/residue: 0.2324 time to fit residues: 57.7002 Evaluate side-chains 176 residues out of total 940 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 165 time to evaluate : 0.935 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain C residue 14 VAL Chi-restraints excluded: chain C residue 121 MET Chi-restraints excluded: chain A residue 14 VAL Chi-restraints excluded: chain A residue 121 MET Chi-restraints excluded: chain E residue 82 ASP Chi-restraints excluded: chain B residue 14 VAL Chi-restraints excluded: chain B residue 121 MET Chi-restraints excluded: chain B residue 138 SER Chi-restraints excluded: chain B residue 251 TYR Chi-restraints excluded: chain D residue 14 VAL Chi-restraints excluded: chain D residue 121 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 112 random chunks: chunk 27 optimal weight: 5.9990 chunk 81 optimal weight: 2.9990 chunk 13 optimal weight: 2.9990 chunk 24 optimal weight: 8.9990 chunk 88 optimal weight: 3.9990 chunk 37 optimal weight: 2.9990 chunk 91 optimal weight: 0.9990 chunk 11 optimal weight: 1.9990 chunk 16 optimal weight: 5.9990 chunk 78 optimal weight: 0.9990 chunk 5 optimal weight: 1.9990 overall best weight: 1.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 223 GLN ** C 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 282 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 136 GLN ** D 281 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 282 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 = 0.3421 r_free = 0.3421 target = 0.088449 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.3012 r_free = 0.3012 target = 0.067230 restraints weight = 22388.960| |-----------------------------------------------------------------------------| r_work (start): 0.2984 rms_B_bonded: 4.17 r_work: 0.2813 rms_B_bonded: 4.84 restraints_weight: 0.5000 r_work (final): 0.2813 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8445 moved from start: 0.3595 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 9048 Z= 0.249 Angle : 0.706 9.152 12212 Z= 0.339 Chirality : 0.041 0.163 1408 Planarity : 0.003 0.028 1544 Dihedral : 9.717 128.069 1300 Min Nonbonded Distance : 2.021 Molprobity Statistics. All-atom Clashscore : 8.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.44 % Favored : 98.56 % Rotamer: Outliers : 1.70 % Allowed : 25.85 % Favored : 72.45 % 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: 1.63 (0.26), residues: 1108 helix: 1.55 (0.22), residues: 612 sheet: 0.32 (0.41), residues: 168 loop : 0.86 (0.37), residues: 328 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.057 0.004 TRP A 287 HIS 0.004 0.001 HIS A 285 PHE 0.028 0.002 PHE G 80 TYR 0.038 0.002 TYR B 106 ARG 0.004 0.000 ARG A 6 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 1974.46 seconds wall clock time: 36 minutes 51.29 seconds (2211.29 seconds total)