Starting phenix.real_space_refine on Thu Jan 16 11:08:15 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/9bog_44735/01_2025/9bog_44735.cif Found real_map, /net/cci-nas-00/data/ceres_data/9bog_44735/01_2025/9bog_44735.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.99 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/9bog_44735/01_2025/9bog_44735.map" default_real_map = "/net/cci-nas-00/data/ceres_data/9bog_44735/01_2025/9bog_44735.map" model { file = "/net/cci-nas-00/data/ceres_data/9bog_44735/01_2025/9bog_44735.cif" } default_model = "/net/cci-nas-00/data/ceres_data/9bog_44735/01_2025/9bog_44735.cif" } resolution = 3.99 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= 0.001 sd= 0.026 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: 4 Type Number sf(0) Gaussians S 20 5.16 5 C 5838 2.51 5 N 1705 2.21 5 O 1807 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 11 residue(s): 0.02s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5571/modules/chem_data/mon_lib" Total number of atoms: 9370 Number of models: 1 Model: "" Number of chains: 4 Chain: "D" Number of atoms: 5496 Number of conformers: 1 Conformer: "" Number of residues, atoms: 800, 5496 Classifications: {'peptide': 800} Incomplete info: {'truncation_to_alanine': 204} Link IDs: {'PTRANS': 31, 'TRANS': 768} Chain breaks: 3 Unresolved chain link angles: 8 Unresolved non-hydrogen bonds: 714 Unresolved non-hydrogen angles: 913 Unresolved non-hydrogen dihedrals: 575 Unresolved non-hydrogen chiralities: 54 Planarities with less than four sites: {'GLN:plan1': 16, 'HIS:plan': 5, 'TYR:plan': 8, 'ASN:plan1': 18, 'TRP:plan': 2, 'ASP:plan': 24, 'PHE:plan': 2, 'GLU:plan': 16, 'ARG:plan': 15} Unresolved non-hydrogen planarities: 439 Chain: "F" Number of atoms: 884 Number of conformers: 1 Conformer: "A" Number of residues, atoms: 154, 884 Classifications: {'peptide': 154} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 83} Link IDs: {'PCIS': 1, 'PTRANS': 7, 'TRANS': 145} Unresolved chain link angles: 5 Unresolved non-hydrogen bonds: 266 Unresolved non-hydrogen angles: 349 Unresolved non-hydrogen dihedrals: 206 Unresolved non-hydrogen chiralities: 34 Planarities with less than four sites: {'GLN:plan1': 6, 'HIS:plan': 2, 'TYR:plan': 2, 'ASN:plan1': 12, 'ASP:plan': 2, 'PHE:plan': 4, 'GLU:plan': 4, 'ARG:plan': 2} Unresolved non-hydrogen planarities: 140 Chain: "C" Number of atoms: 1356 Number of conformers: 1 Conformer: "" Number of residues, atoms: 205, 1356 Classifications: {'peptide': 205} Incomplete info: {'truncation_to_alanine': 78} Link IDs: {'PTRANS': 14, 'TRANS': 190} Unresolved chain link angles: 4 Unresolved non-hydrogen bonds: 244 Unresolved non-hydrogen angles: 305 Unresolved non-hydrogen dihedrals: 189 Unresolved non-hydrogen chiralities: 26 Planarities with less than four sites: {'GLN:plan1': 2, 'ASN:plan1': 8, 'ASP:plan': 7, 'PHE:plan': 1, 'GLU:plan': 7, 'ARG:plan': 5} Unresolved non-hydrogen planarities: 112 Chain: "H" Number of atoms: 1634 Number of conformers: 1 Conformer: "" Number of residues, atoms: 279, 1634 Classifications: {'peptide': 279} Incomplete info: {'truncation_to_alanine': 129} Link IDs: {'PCIS': 1, 'PTRANS': 15, 'TRANS': 262} Unresolved chain link angles: 10 Unresolved non-hydrogen bonds: 448 Unresolved non-hydrogen angles: 595 Unresolved non-hydrogen dihedrals: 369 Unresolved non-hydrogen chiralities: 48 Planarities with less than four sites: {'GLN:plan1': 7, 'ARG:plan': 4, 'TYR:plan': 10, 'ASN:plan1': 15, 'TRP:plan': 2, 'ASP:plan': 7, 'PHE:plan': 6, 'GLU:plan': 2, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 251 Time building chain proxies: 5.78, per 1000 atoms: 0.62 Number of scatterers: 9370 At special positions: 0 Unit cell: (81.6, 92.4, 163.2, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 20 16.00 O 1807 8.00 N 1705 7.00 C 5838 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=5, symmetry=0 Simple disulfide: pdb=" SG CYS D 63 " - pdb=" SG CYS D 90 " distance=2.03 Simple disulfide: pdb=" SG CYS D 810 " - pdb=" SG CYS D 832 " distance=2.04 Simple disulfide: pdb=" SG CYS F 16 " - pdb=" SG CYS F 56 " distance=2.03 Simple disulfide: pdb=" SG CYS H 3 " - pdb=" SG CYS H 44 " distance=2.03 Simple disulfide: pdb=" SG CYS H 161 " - pdb=" SG CYS H 187 " distance=2.04 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: 2.47 Conformation dependent library (CDL) restraints added in 1.4 seconds 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 2616 Finding SS restraints... Secondary structure from input PDB file: 13 helices and 25 sheets defined 5.3% alpha, 40.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.44 Creating SS restraints... Processing helix chain 'D' and resid 5 through 10 removed outlier: 4.200A pdb=" N LEU D 9 " --> pdb=" O ASN D 5 " (cutoff:3.500A) Processing helix chain 'D' and resid 19 through 24 removed outlier: 4.177A pdb=" N ASN D 24 " --> pdb=" O SER D 20 " (cutoff:3.500A) Processing helix chain 'D' and resid 65 through 73 Processing helix chain 'D' and resid 92 through 97 Processing helix chain 'D' and resid 116 through 120 Processing helix chain 'D' and resid 129 through 133 Processing helix chain 'D' and resid 246 through 250 removed outlier: 3.752A pdb=" N ARG D 250 " --> pdb=" O ASP D 247 " (cutoff:3.500A) Processing helix chain 'D' and resid 443 through 448 removed outlier: 3.563A pdb=" N THR D 447 " --> pdb=" O ASN D 443 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N THR D 448 " --> pdb=" O PHE D 444 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 443 through 448' Processing helix chain 'D' and resid 817 through 822 removed outlier: 3.655A pdb=" N GLN D 821 " --> pdb=" O PRO D 818 " (cutoff:3.500A) Processing helix chain 'F' and resid 30 through 36 Processing helix chain 'C' and resid 96 through 100 Processing helix chain 'C' and resid 125 through 129 removed outlier: 4.188A pdb=" N ALA C 128 " --> pdb=" O ASP C 125 " (cutoff:3.500A) Processing helix chain 'H' and resid 65 through 69 Processing sheet with id=AA1, first strand: chain 'D' and resid 42 through 46 removed outlier: 5.002A pdb=" N TYR D 43 " --> pdb=" O LEU D 39 " (cutoff:3.500A) removed outlier: 6.083A pdb=" N LEU D 39 " --> pdb=" O TYR D 43 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N ALA D 45 " --> pdb=" O ILE D 37 " (cutoff:3.500A) removed outlier: 6.638A pdb=" N ASP D 36 " --> pdb=" O LEU D 111 " (cutoff:3.500A) removed outlier: 7.325A pdb=" N LEU D 113 " --> pdb=" O ASP D 36 " (cutoff:3.500A) removed outlier: 6.138A pdb=" N TYR D 38 " --> pdb=" O LEU D 113 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'D' and resid 51 through 53 Processing sheet with id=AA3, first strand: chain 'D' and resid 152 through 153 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 152 through 153 current: chain 'D' and resid 161 through 170 removed outlier: 4.308A pdb=" N ASN D 202 " --> pdb=" O ASN D 180 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N THR D 182 " --> pdb=" O HIS D 200 " (cutoff:3.500A) removed outlier: 5.313A pdb=" N HIS D 200 " --> pdb=" O THR D 182 " (cutoff:3.500A) removed outlier: 6.160A pdb=" N SER D 184 " --> pdb=" O TRP D 198 " (cutoff:3.500A) removed outlier: 5.597A pdb=" N TRP D 198 " --> pdb=" O SER D 184 " (cutoff:3.500A) removed outlier: 15.876A pdb=" N ILE D 201 " --> pdb=" O TYR D 222 " (cutoff:3.500A) removed outlier: 10.076A pdb=" N TYR D 222 " --> pdb=" O ILE D 201 " (cutoff:3.500A) removed outlier: 5.995A pdb=" N THR D 203 " --> pdb=" O ASP D 220 " (cutoff:3.500A) removed outlier: 5.196A pdb=" N TYR D 331 " --> pdb=" O SER D 240 " (cutoff:3.500A) removed outlier: 3.684A pdb=" N ARG D 376 " --> pdb=" O ASN D 400 " (cutoff:3.500A) removed outlier: 3.918A pdb=" N SER D 407 " --> pdb=" O LEU D 403 " (cutoff:3.500A) removed outlier: 5.124A pdb=" N ILE D 429 " --> pdb=" O THR D 489 " (cutoff:3.500A) removed outlier: 6.231A pdb=" N THR D 489 " --> pdb=" O ILE D 429 " (cutoff:3.500A) removed outlier: 3.743A pdb=" N LEU D 431 " --> pdb=" O THR D 487 " (cutoff:3.500A) removed outlier: 5.366A pdb=" N ARG D 481 " --> pdb=" O SER D 437 " (cutoff:3.500A) removed outlier: 4.205A pdb=" N GLY D 482 " --> pdb=" O THR D 506 " (cutoff:3.500A) removed outlier: 3.505A pdb=" N GLN D 647 " --> pdb=" O SER D 640 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'D' and resid 256 through 260 Processing sheet with id=AA5, first strand: chain 'D' and resid 273 through 280 removed outlier: 6.877A pdb=" N ILE D 268 " --> pdb=" O ILE D 275 " (cutoff:3.500A) removed outlier: 4.409A pdb=" N ASN D 277 " --> pdb=" O VAL D 266 " (cutoff:3.500A) removed outlier: 6.842A pdb=" N VAL D 266 " --> pdb=" O ASN D 277 " (cutoff:3.500A) removed outlier: 4.597A pdb=" N THR D 279 " --> pdb=" O ALA D 264 " (cutoff:3.500A) removed outlier: 6.625A pdb=" N ALA D 264 " --> pdb=" O THR D 279 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 700 through 701 Processing sheet with id=AA7, first strand: chain 'D' and resid 711 through 714 Processing sheet with id=AA8, first strand: chain 'D' and resid 725 through 726 Processing sheet with id=AA9, first strand: chain 'D' and resid 762 through 763 removed outlier: 6.935A pdb=" N LEU D 753 " --> pdb=" O SER D 790 " (cutoff:3.500A) removed outlier: 5.377A pdb=" N SER D 790 " --> pdb=" O LEU D 753 " (cutoff:3.500A) removed outlier: 6.989A pdb=" N MET D 755 " --> pdb=" O TYR D 788 " (cutoff:3.500A) removed outlier: 5.443A pdb=" N TYR D 788 " --> pdb=" O MET D 755 " (cutoff:3.500A) removed outlier: 6.691A pdb=" N LEU D 757 " --> pdb=" O GLN D 786 " (cutoff:3.500A) removed outlier: 5.457A pdb=" N GLN D 786 " --> pdb=" O LEU D 757 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'D' and resid 762 through 763 Processing sheet with id=AB2, first strand: chain 'D' and resid 778 through 780 Processing sheet with id=AB3, first strand: chain 'H' and resid 168 through 171 removed outlier: 3.541A pdb=" N VAL H 170 " --> pdb=" O THR F 6 " (cutoff:3.500A) removed outlier: 3.872A pdb=" N SER F 3 " --> pdb=" O VAL H 274 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N GLY F 9 " --> pdb=" O VAL H 268 " (cutoff:3.500A) removed outlier: 6.532A pdb=" N GLN H 191 " --> pdb=" O ALA H 242 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ALA H 242 " --> pdb=" O GLN H 191 " (cutoff:3.500A) removed outlier: 6.353A pdb=" N LEU H 193 " --> pdb=" O LEU H 240 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'F' and resid 18 through 20 removed outlier: 3.561A pdb=" N ALA F 19 " --> pdb=" O LEU F 52 " (cutoff:3.500A) removed outlier: 4.010A pdb=" N LEU F 52 " --> pdb=" O ALA F 19 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'F' and resid 23 through 24 removed outlier: 7.305A pdb=" N VAL C 9 " --> pdb=" O TYR C 114 " (cutoff:3.500A) removed outlier: 7.962A pdb=" N ARG C 116 " --> pdb=" O VAL C 9 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N TYR C 11 " --> pdb=" O ARG C 116 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'F' and resid 114 through 116 removed outlier: 4.075A pdb=" N ALA F 145 " --> pdb=" O THR C 102 " (cutoff:3.500A) removed outlier: 3.745A pdb=" N GLN C 104 " --> pdb=" O ALA F 145 " (cutoff:3.500A) removed outlier: 4.174A pdb=" N ALA F 147 " --> pdb=" O GLN C 104 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N PHE F 149 " --> pdb=" O ALA C 106 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N ILE C 108 " --> pdb=" O PHE F 149 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ARG C 110 " --> pdb=" O LEU F 151 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 2 through 4 Processing sheet with id=AB8, first strand: chain 'C' and resid 132 through 135 Processing sheet with id=AB9, first strand: chain 'C' and resid 160 through 161 removed outlier: 3.626A pdb=" N ARG C 160 " --> pdb=" O ALA C 157 " (cutoff:3.500A) removed outlier: 3.703A pdb=" N VAL C 152 " --> pdb=" O ALA C 165 " (cutoff:3.500A) removed outlier: 3.744A pdb=" N ALA C 165 " --> pdb=" O VAL C 152 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'C' and resid 160 through 161 removed outlier: 3.626A pdb=" N ARG C 160 " --> pdb=" O ALA C 157 " (cutoff:3.500A) removed outlier: 6.430A pdb=" N VAL C 152 " --> pdb=" O ILE C 190 " (cutoff:3.500A) removed outlier: 6.692A pdb=" N ILE C 190 " --> pdb=" O VAL C 152 " (cutoff:3.500A) removed outlier: 5.066A pdb=" N GLU C 154 " --> pdb=" O ARG C 188 " (cutoff:3.500A) removed outlier: 4.578A pdb=" N ARG C 188 " --> pdb=" O GLU C 154 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N TYR C 187 " --> pdb=" O MET C 200 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'H' and resid 10 through 11 Processing sheet with id=AC3, first strand: chain 'H' and resid 16 through 22 removed outlier: 6.459A pdb=" N PHE H 142 " --> pdb=" O ARG H 132 " (cutoff:3.500A) removed outlier: 4.360A pdb=" N ARG H 132 " --> pdb=" O PHE H 142 " (cutoff:3.500A) removed outlier: 6.274A pdb=" N PHE H 144 " --> pdb=" O ILE H 130 " (cutoff:3.500A) removed outlier: 4.164A pdb=" N ILE H 130 " --> pdb=" O PHE H 144 " (cutoff:3.500A) removed outlier: 6.508A pdb=" N TRP H 146 " --> pdb=" O VAL H 128 " (cutoff:3.500A) removed outlier: 4.439A pdb=" N VAL H 128 " --> pdb=" O TRP H 146 " (cutoff:3.500A) removed outlier: 6.811A pdb=" N ILE H 148 " --> pdb=" O ILE H 126 " (cutoff:3.500A) removed outlier: 7.987A pdb=" N ILE H 126 " --> pdb=" O ALA H 63 " (cutoff:3.500A) removed outlier: 5.182A pdb=" N ALA H 63 " --> pdb=" O ILE H 126 " (cutoff:3.500A) removed outlier: 6.600A pdb=" N VAL H 128 " --> pdb=" O GLY H 61 " (cutoff:3.500A) removed outlier: 4.555A pdb=" N GLY H 61 " --> pdb=" O VAL H 128 " (cutoff:3.500A) removed outlier: 6.858A pdb=" N ILE H 130 " --> pdb=" O GLN H 59 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'H' and resid 34 through 37 Processing sheet with id=AC5, first strand: chain 'H' and resid 117 through 120 removed outlier: 3.786A pdb=" N GLY H 117 " --> pdb=" O VAL H 156 " (cutoff:3.500A) removed outlier: 7.098A pdb=" N VAL H 154 " --> pdb=" O ALA H 119 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'H' and resid 178 through 181 removed outlier: 4.517A pdb=" N LEU H 252 " --> pdb=" O ILE H 181 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'H' and resid 184 through 185 422 hydrogen bonds defined for protein. 1083 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: 4.11 Time building geometry restraints manager: 2.76 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.23 - 1.34: 3285 1.34 - 1.46: 2211 1.46 - 1.58: 3996 1.58 - 1.70: 0 1.70 - 1.82: 30 Bond restraints: 9522 Sorted by residual: bond pdb=" CB ASP C 78 " pdb=" CG ASP C 78 " ideal model delta sigma weight residual 1.516 1.547 -0.031 2.50e-02 1.60e+03 1.52e+00 bond pdb=" CB ASP D 134 " pdb=" CG ASP D 134 " ideal model delta sigma weight residual 1.516 1.542 -0.026 2.50e-02 1.60e+03 1.12e+00 bond pdb=" CB TRP D 183 " pdb=" CG TRP D 183 " ideal model delta sigma weight residual 1.498 1.527 -0.029 3.10e-02 1.04e+03 8.47e-01 bond pdb=" CB ASP C 192 " pdb=" CG ASP C 192 " ideal model delta sigma weight residual 1.516 1.539 -0.023 2.50e-02 1.60e+03 8.23e-01 bond pdb=" CA VAL D 16 " pdb=" CB VAL D 16 " ideal model delta sigma weight residual 1.548 1.538 0.010 1.13e-02 7.83e+03 7.24e-01 ... (remaining 9517 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.79: 12886 1.79 - 3.57: 161 3.57 - 5.36: 25 5.36 - 7.14: 3 7.14 - 8.93: 4 Bond angle restraints: 13079 Sorted by residual: angle pdb=" N ILE D 275 " pdb=" CA ILE D 275 " pdb=" C ILE D 275 " ideal model delta sigma weight residual 112.96 109.38 3.58 1.00e+00 1.00e+00 1.28e+01 angle pdb=" CB MET C 57 " pdb=" CG MET C 57 " pdb=" SD MET C 57 " ideal model delta sigma weight residual 112.70 120.67 -7.97 3.00e+00 1.11e-01 7.05e+00 angle pdb=" CA CYS D 810 " pdb=" CB CYS D 810 " pdb=" SG CYS D 810 " ideal model delta sigma weight residual 114.40 120.34 -5.94 2.30e+00 1.89e-01 6.67e+00 angle pdb=" CA LEU D 582 " pdb=" CB LEU D 582 " pdb=" CG LEU D 582 " ideal model delta sigma weight residual 116.30 125.23 -8.93 3.50e+00 8.16e-02 6.51e+00 angle pdb=" CA LEU H 172 " pdb=" CB LEU H 172 " pdb=" CG LEU H 172 " ideal model delta sigma weight residual 116.30 124.56 -8.26 3.50e+00 8.16e-02 5.56e+00 ... (remaining 13074 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.91: 4950 17.91 - 35.82: 463 35.82 - 53.73: 97 53.73 - 71.64: 14 71.64 - 89.55: 4 Dihedral angle restraints: 5528 sinusoidal: 1431 harmonic: 4097 Sorted by residual: dihedral pdb=" CB CYS D 63 " pdb=" SG CYS D 63 " pdb=" SG CYS D 90 " pdb=" CB CYS D 90 " ideal model delta sinusoidal sigma weight residual 93.00 163.99 -70.99 1 1.00e+01 1.00e-02 6.47e+01 dihedral pdb=" CB CYS H 161 " pdb=" SG CYS H 161 " pdb=" SG CYS H 187 " pdb=" CB CYS H 187 " ideal model delta sinusoidal sigma weight residual 93.00 52.93 40.07 1 1.00e+01 1.00e-02 2.25e+01 dihedral pdb=" CA PHE D 525 " pdb=" C PHE D 525 " pdb=" N GLU D 526 " pdb=" CA GLU D 526 " ideal model delta harmonic sigma weight residual 180.00 156.42 23.58 0 5.00e+00 4.00e-02 2.22e+01 ... (remaining 5525 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.030: 948 0.030 - 0.059: 395 0.059 - 0.089: 98 0.089 - 0.119: 112 0.119 - 0.148: 16 Chirality restraints: 1569 Sorted by residual: chirality pdb=" CA VAL D 320 " pdb=" N VAL D 320 " pdb=" C VAL D 320 " pdb=" CB VAL D 320 " both_signs ideal model delta sigma weight residual False 2.44 2.59 -0.15 2.00e-01 2.50e+01 5.49e-01 chirality pdb=" CG LEU H 172 " pdb=" CB LEU H 172 " pdb=" CD1 LEU H 172 " pdb=" CD2 LEU H 172 " both_signs ideal model delta sigma weight residual False -2.59 -2.45 -0.14 2.00e-01 2.50e+01 5.16e-01 chirality pdb=" CA ILE D 259 " pdb=" N ILE D 259 " pdb=" C ILE D 259 " pdb=" CB ILE D 259 " both_signs ideal model delta sigma weight residual False 2.43 2.58 -0.14 2.00e-01 2.50e+01 5.12e-01 ... (remaining 1566 not shown) Planarity restraints: 1758 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C VAL D 320 " 0.039 5.00e-02 4.00e+02 5.99e-02 5.74e+00 pdb=" N PRO D 321 " -0.104 5.00e-02 4.00e+02 pdb=" CA PRO D 321 " 0.031 5.00e-02 4.00e+02 pdb=" CD PRO D 321 " 0.033 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO C 52 " -0.035 5.00e-02 4.00e+02 5.25e-02 4.41e+00 pdb=" N PRO C 53 " 0.091 5.00e-02 4.00e+02 pdb=" CA PRO C 53 " -0.027 5.00e-02 4.00e+02 pdb=" CD PRO C 53 " -0.029 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" CB ASP H 167 " 0.007 2.00e-02 2.50e+03 1.49e-02 2.22e+00 pdb=" CG ASP H 167 " -0.026 2.00e-02 2.50e+03 pdb=" OD1 ASP H 167 " 0.009 2.00e-02 2.50e+03 pdb=" OD2 ASP H 167 " 0.009 2.00e-02 2.50e+03 ... (remaining 1755 not shown) Histogram of nonbonded interaction distances: 2.22 - 2.75: 918 2.75 - 3.29: 8369 3.29 - 3.83: 14033 3.83 - 4.36: 14405 4.36 - 4.90: 27039 Nonbonded interactions: 64764 Sorted by model distance: nonbonded pdb=" O THR C 189 " pdb=" OG1 THR C 197 " model vdw 2.218 3.040 nonbonded pdb=" OG1 THR H 226 " pdb=" OG1 THR H 253 " model vdw 2.232 3.040 nonbonded pdb=" OH TYR D 375 " pdb=" O PHE D 442 " model vdw 2.245 3.040 nonbonded pdb=" O SER H 216 " pdb=" OG SER H 216 " model vdw 2.264 3.040 nonbonded pdb=" OD1 ASN C 39 " pdb=" N ALA C 40 " model vdw 2.309 3.120 ... (remaining 64759 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 ========== WARNING! ============ No NCS relation were found !!! ================================ Found NCS groups: found none. 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=0.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue 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: 0.990 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: 0.380 Check model and map are aligned: 0.070 Set scattering table: 0.090 Process input model: 25.610 Find NCS groups from input model: 0.110 Set up NCS constraints: 0.050 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:3.110 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 30.430 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7138 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 : 0.002 0.036 9522 Z= 0.133 Angle : 0.536 8.927 13079 Z= 0.286 Chirality : 0.043 0.148 1569 Planarity : 0.003 0.060 1758 Dihedral : 14.608 89.553 2897 Min Nonbonded Distance : 2.218 Molprobity Statistics. All-atom Clashscore : 6.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.23 % Favored : 96.77 % Rotamer: Outliers : 0.29 % Allowed : 32.65 % Favored : 67.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: 0.13 (0.22), residues: 1424 helix: -1.56 (0.77), residues: 49 sheet: 0.83 (0.21), residues: 625 loop : -0.40 (0.22), residues: 750 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP D 508 HIS 0.007 0.001 HIS D 809 PHE 0.008 0.001 PHE D 525 TYR 0.014 0.001 TYR D 593 ARG 0.006 0.000 ARG C 8 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 312 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 310 time to evaluate : 1.004 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: D 257 HIS cc_start: 0.6899 (m-70) cc_final: 0.6330 (m90) REVERT: D 324 GLN cc_start: 0.5958 (mm-40) cc_final: 0.5685 (mm110) REVERT: D 332 SER cc_start: 0.7158 (t) cc_final: 0.6879 (p) REVERT: D 379 ASN cc_start: 0.7299 (t0) cc_final: 0.7097 (m-40) REVERT: D 400 ASN cc_start: 0.8167 (m-40) cc_final: 0.7937 (t0) REVERT: D 416 PHE cc_start: 0.6806 (m-80) cc_final: 0.6591 (m-80) REVERT: D 484 LEU cc_start: 0.8478 (tp) cc_final: 0.8277 (tp) REVERT: D 518 GLN cc_start: 0.8111 (tm-30) cc_final: 0.7817 (tm-30) REVERT: D 531 THR cc_start: 0.7266 (t) cc_final: 0.6974 (p) REVERT: D 537 THR cc_start: 0.7912 (m) cc_final: 0.7663 (p) REVERT: D 553 VAL cc_start: 0.8645 (t) cc_final: 0.8438 (m) REVERT: D 599 ASP cc_start: 0.7532 (t0) cc_final: 0.6978 (t0) REVERT: D 608 THR cc_start: 0.7986 (t) cc_final: 0.7493 (p) REVERT: D 636 ASN cc_start: 0.7805 (p0) cc_final: 0.7544 (p0) REVERT: D 669 LEU cc_start: 0.8051 (mp) cc_final: 0.7797 (mt) REVERT: D 688 ASN cc_start: 0.7389 (OUTLIER) cc_final: 0.7169 (m110) REVERT: D 756 THR cc_start: 0.8757 (m) cc_final: 0.8533 (p) REVERT: D 786 GLN cc_start: 0.7250 (mt0) cc_final: 0.6990 (mt0) REVERT: D 829 SER cc_start: 0.8534 (t) cc_final: 0.8167 (p) REVERT: F 4 THR cc_start: 0.8555 (m) cc_final: 0.8203 (p) REVERT: F 123 ASN cc_start: 0.7878 (t0) cc_final: 0.7514 (t0) REVERT: C 4 LEU cc_start: 0.8468 (mt) cc_final: 0.8191 (mp) REVERT: C 19 GLN cc_start: 0.7992 (mt0) cc_final: 0.7723 (mt0) REVERT: C 22 VAL cc_start: 0.8537 (t) cc_final: 0.8194 (p) REVERT: C 44 LYS cc_start: 0.9198 (tppp) cc_final: 0.8962 (mttm) REVERT: H 191 GLN cc_start: 0.8074 (pt0) cc_final: 0.7866 (pt0) outliers start: 2 outliers final: 0 residues processed: 310 average time/residue: 0.2151 time to fit residues: 92.7095 Evaluate side-chains 284 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 283 time to evaluate : 0.972 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 688 ASN Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 142 random chunks: chunk 119 optimal weight: 10.0000 chunk 107 optimal weight: 0.4980 chunk 59 optimal weight: 2.9990 chunk 36 optimal weight: 0.9990 chunk 72 optimal weight: 0.9990 chunk 57 optimal weight: 0.7980 chunk 111 optimal weight: 0.1980 chunk 43 optimal weight: 0.7980 chunk 67 optimal weight: 0.0570 chunk 82 optimal weight: 5.9990 chunk 128 optimal weight: 30.0000 overall best weight: 0.4698 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 711 ASN D 809 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3701 r_free = 0.3701 target = 0.133741 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.107563 restraints weight = 17614.661| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3382 r_free = 0.3382 target = 0.111047 restraints weight = 9698.562| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.3416 r_free = 0.3416 target = 0.113331 restraints weight = 6210.316| |-----------------------------------------------------------------------------| r_work (final): 0.3395 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3408 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3408 r_free = 0.3408 target_work(ls_wunit_k1) = 0.113 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3408 r_free = 0.3408 target_work(ls_wunit_k1) = 0.113 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3408 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7401 moved from start: 0.1429 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.032 9522 Z= 0.167 Angle : 0.562 10.091 13079 Z= 0.287 Chirality : 0.044 0.162 1569 Planarity : 0.004 0.060 1758 Dihedral : 3.296 16.957 1521 Min Nonbonded Distance : 2.462 Molprobity Statistics. All-atom Clashscore : 6.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.93 % Favored : 96.07 % Rotamer: Outliers : 8.16 % Allowed : 29.01 % Favored : 62.83 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: 0.25 (0.23), residues: 1424 helix: -1.75 (0.80), residues: 44 sheet: 0.85 (0.20), residues: 642 loop : -0.29 (0.23), residues: 738 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.001 TRP D 183 HIS 0.004 0.001 HIS D 504 PHE 0.011 0.001 PHE D 4 TYR 0.016 0.001 TYR D 650 ARG 0.006 0.001 ARG H 258 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 339 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 283 time to evaluate : 0.961 Fit side-chains revert: symmetry clash REVERT: D 237 GLN cc_start: 0.8004 (tt0) cc_final: 0.7791 (tt0) REVERT: D 257 HIS cc_start: 0.7175 (m-70) cc_final: 0.6814 (m90) REVERT: D 324 GLN cc_start: 0.6666 (mm-40) cc_final: 0.6309 (mm110) REVERT: D 332 SER cc_start: 0.7665 (t) cc_final: 0.7338 (p) REVERT: D 346 GLU cc_start: 0.7079 (mp0) cc_final: 0.6798 (mp0) REVERT: D 379 ASN cc_start: 0.7919 (t0) cc_final: 0.7501 (t0) REVERT: D 489 THR cc_start: 0.8280 (OUTLIER) cc_final: 0.7876 (p) REVERT: D 518 GLN cc_start: 0.8197 (tm-30) cc_final: 0.7766 (tm-30) REVERT: D 523 THR cc_start: 0.5844 (OUTLIER) cc_final: 0.5636 (t) REVERT: D 531 THR cc_start: 0.7477 (t) cc_final: 0.7099 (p) REVERT: D 537 THR cc_start: 0.7979 (m) cc_final: 0.7645 (p) REVERT: D 588 ASN cc_start: 0.8290 (m-40) cc_final: 0.8030 (m-40) REVERT: D 599 ASP cc_start: 0.7850 (t0) cc_final: 0.7510 (t0) REVERT: D 608 THR cc_start: 0.7992 (OUTLIER) cc_final: 0.7494 (p) REVERT: D 647 GLN cc_start: 0.7461 (pt0) cc_final: 0.7074 (pt0) REVERT: D 669 LEU cc_start: 0.8468 (mp) cc_final: 0.8211 (mt) REVERT: D 688 ASN cc_start: 0.7868 (m110) cc_final: 0.7615 (m110) REVERT: D 706 THR cc_start: 0.8017 (p) cc_final: 0.7730 (t) REVERT: D 741 VAL cc_start: 0.8005 (t) cc_final: 0.7664 (p) REVERT: D 786 GLN cc_start: 0.7411 (mt0) cc_final: 0.7088 (mt0) REVERT: F 4 THR cc_start: 0.8574 (m) cc_final: 0.8202 (p) REVERT: F 123 ASN cc_start: 0.7857 (t0) cc_final: 0.7375 (t0) REVERT: C 4 LEU cc_start: 0.8501 (mt) cc_final: 0.8263 (mp) REVERT: C 57 MET cc_start: 0.6189 (mmm) cc_final: 0.5931 (mpp) REVERT: C 75 LEU cc_start: 0.8229 (mm) cc_final: 0.7942 (mt) REVERT: C 151 THR cc_start: 0.8619 (m) cc_final: 0.8213 (p) REVERT: H 37 ASP cc_start: 0.6900 (OUTLIER) cc_final: 0.6595 (t0) REVERT: H 167 ASP cc_start: 0.7373 (t0) cc_final: 0.7106 (t0) REVERT: H 186 TYR cc_start: 0.7617 (p90) cc_final: 0.7322 (p90) REVERT: H 191 GLN cc_start: 0.8950 (pt0) cc_final: 0.8545 (pt0) REVERT: H 219 GLN cc_start: 0.8228 (pm20) cc_final: 0.7988 (pm20) REVERT: H 269 GLN cc_start: 0.8239 (tt0) cc_final: 0.7433 (tt0) outliers start: 56 outliers final: 26 residues processed: 308 average time/residue: 0.1820 time to fit residues: 80.8018 Evaluate side-chains 297 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 30 poor density : 267 time to evaluate : 0.816 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 386 MET Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 513 VAL Chi-restraints excluded: chain D residue 523 THR Chi-restraints excluded: chain D residue 536 LEU Chi-restraints excluded: chain D residue 608 THR Chi-restraints excluded: chain D residue 648 LEU Chi-restraints excluded: chain D residue 657 LEU Chi-restraints excluded: chain D residue 674 VAL Chi-restraints excluded: chain D residue 696 TRP Chi-restraints excluded: chain D residue 800 VAL Chi-restraints excluded: chain D residue 809 HIS Chi-restraints excluded: chain F residue 56 CYS Chi-restraints excluded: chain F residue 58 ASN Chi-restraints excluded: chain F residue 65 VAL Chi-restraints excluded: chain F residue 116 THR Chi-restraints excluded: chain C residue 11 TYR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 61 LYS Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 197 THR Chi-restraints excluded: chain H residue 35 VAL Chi-restraints excluded: chain H residue 37 ASP Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 184 THR Chi-restraints excluded: chain H residue 190 SER Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 239 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 142 random chunks: chunk 105 optimal weight: 4.9990 chunk 37 optimal weight: 3.9990 chunk 123 optimal weight: 2.9990 chunk 81 optimal weight: 2.9990 chunk 129 optimal weight: 20.0000 chunk 14 optimal weight: 0.9990 chunk 61 optimal weight: 3.9990 chunk 29 optimal weight: 3.9990 chunk 54 optimal weight: 3.9990 chunk 4 optimal weight: 0.0970 chunk 120 optimal weight: 0.0570 overall best weight: 1.4302 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 711 ASN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3591 r_free = 0.3591 target = 0.126120 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3234 r_free = 0.3234 target = 0.101765 restraints weight = 17581.136| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3282 r_free = 0.3282 target = 0.104982 restraints weight = 9652.521| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3315 r_free = 0.3315 target = 0.107167 restraints weight = 6162.858| |-----------------------------------------------------------------------------| r_work (final): 0.3291 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3291 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3291 r_free = 0.3291 target_work(ls_wunit_k1) = 0.105 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3291 r_free = 0.3291 target_work(ls_wunit_k1) = 0.105 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3291 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7517 moved from start: 0.2393 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.068 9522 Z= 0.347 Angle : 0.636 11.950 13079 Z= 0.333 Chirality : 0.046 0.213 1569 Planarity : 0.004 0.066 1758 Dihedral : 4.001 18.203 1519 Min Nonbonded Distance : 2.467 Molprobity Statistics. All-atom Clashscore : 9.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.92 % Favored : 95.08 % Rotamer: Outliers : 8.31 % Allowed : 31.20 % Favored : 60.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: 0.04 (0.23), residues: 1424 helix: -1.84 (0.73), residues: 44 sheet: 0.76 (0.21), residues: 639 loop : -0.47 (0.23), residues: 741 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.002 TRP D 204 HIS 0.017 0.003 HIS D 809 PHE 0.027 0.002 PHE C 55 TYR 0.024 0.002 TYR D 338 ARG 0.006 0.001 ARG D 709 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 348 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 57 poor density : 291 time to evaluate : 0.981 Fit side-chains revert: symmetry clash REVERT: D 324 GLN cc_start: 0.6835 (mm-40) cc_final: 0.6596 (mm110) REVERT: D 328 HIS cc_start: 0.8153 (t-90) cc_final: 0.7927 (t-90) REVERT: D 346 GLU cc_start: 0.7223 (mp0) cc_final: 0.7014 (mp0) REVERT: D 379 ASN cc_start: 0.7888 (t0) cc_final: 0.7419 (t0) REVERT: D 382 ILE cc_start: 0.8228 (mp) cc_final: 0.7864 (mm) REVERT: D 386 MET cc_start: 0.7235 (OUTLIER) cc_final: 0.6875 (mtp) REVERT: D 416 PHE cc_start: 0.7388 (m-80) cc_final: 0.7164 (m-10) REVERT: D 484 LEU cc_start: 0.8546 (tp) cc_final: 0.8319 (tt) REVERT: D 489 THR cc_start: 0.8325 (OUTLIER) cc_final: 0.8001 (p) REVERT: D 503 SER cc_start: 0.8584 (m) cc_final: 0.8094 (p) REVERT: D 518 GLN cc_start: 0.8227 (tm-30) cc_final: 0.7834 (tm-30) REVERT: D 537 THR cc_start: 0.7977 (m) cc_final: 0.7626 (p) REVERT: D 557 PHE cc_start: 0.8127 (OUTLIER) cc_final: 0.7871 (m-10) REVERT: D 576 TYR cc_start: 0.7565 (t80) cc_final: 0.7309 (t80) REVERT: D 588 ASN cc_start: 0.8182 (m-40) cc_final: 0.7826 (m-40) REVERT: D 599 ASP cc_start: 0.8121 (OUTLIER) cc_final: 0.7751 (t0) REVERT: D 608 THR cc_start: 0.7962 (OUTLIER) cc_final: 0.7462 (p) REVERT: D 634 ASN cc_start: 0.7951 (m110) cc_final: 0.6426 (m110) REVERT: D 647 GLN cc_start: 0.7523 (pt0) cc_final: 0.7143 (pt0) REVERT: D 683 ASP cc_start: 0.7812 (t0) cc_final: 0.7470 (t0) REVERT: D 688 ASN cc_start: 0.7967 (m110) cc_final: 0.7711 (m110) REVERT: D 741 VAL cc_start: 0.8211 (t) cc_final: 0.7990 (p) REVERT: D 786 GLN cc_start: 0.7350 (mt0) cc_final: 0.7077 (mt0) REVERT: F 4 THR cc_start: 0.8554 (m) cc_final: 0.8213 (p) REVERT: F 64 LYS cc_start: 0.8360 (ttmm) cc_final: 0.8069 (mttm) REVERT: F 65 VAL cc_start: 0.9092 (OUTLIER) cc_final: 0.8710 (p) REVERT: F 115 THR cc_start: 0.8625 (m) cc_final: 0.8322 (t) REVERT: F 123 ASN cc_start: 0.7992 (t0) cc_final: 0.7453 (t0) REVERT: C 55 PHE cc_start: 0.8181 (p90) cc_final: 0.7913 (p90) REVERT: C 57 MET cc_start: 0.6258 (mmm) cc_final: 0.5787 (mmm) REVERT: C 75 LEU cc_start: 0.8321 (mm) cc_final: 0.8017 (mt) REVERT: C 151 THR cc_start: 0.8667 (m) cc_final: 0.8221 (p) REVERT: H 37 ASP cc_start: 0.6907 (OUTLIER) cc_final: 0.6589 (t0) REVERT: H 167 ASP cc_start: 0.7401 (t0) cc_final: 0.7074 (t0) REVERT: H 170 VAL cc_start: 0.8381 (OUTLIER) cc_final: 0.8173 (p) REVERT: H 186 TYR cc_start: 0.7695 (p90) cc_final: 0.7404 (p90) REVERT: H 191 GLN cc_start: 0.8931 (pt0) cc_final: 0.8514 (pt0) REVERT: H 269 GLN cc_start: 0.8485 (tt0) cc_final: 0.8150 (tt0) outliers start: 57 outliers final: 34 residues processed: 311 average time/residue: 0.2055 time to fit residues: 91.4289 Evaluate side-chains 329 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 287 time to evaluate : 0.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 137 ILE Chi-restraints excluded: chain D residue 212 LEU Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 222 TYR Chi-restraints excluded: chain D residue 331 TYR Chi-restraints excluded: chain D residue 386 MET Chi-restraints excluded: chain D residue 402 THR Chi-restraints excluded: chain D residue 429 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 513 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 557 PHE Chi-restraints excluded: chain D residue 586 MET Chi-restraints excluded: chain D residue 592 VAL Chi-restraints excluded: chain D residue 599 ASP Chi-restraints excluded: chain D residue 608 THR Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 685 LYS Chi-restraints excluded: chain D residue 696 TRP Chi-restraints excluded: chain D residue 702 LEU Chi-restraints excluded: chain D residue 718 ASN Chi-restraints excluded: chain D residue 800 VAL Chi-restraints excluded: chain F residue 16 CYS Chi-restraints excluded: chain F residue 56 CYS Chi-restraints excluded: chain F residue 58 ASN Chi-restraints excluded: chain F residue 65 VAL Chi-restraints excluded: chain C residue 10 ILE Chi-restraints excluded: chain C residue 11 TYR Chi-restraints excluded: chain C residue 50 VAL Chi-restraints excluded: chain C residue 85 MET Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 149 TYR Chi-restraints excluded: chain H residue 35 VAL Chi-restraints excluded: chain H residue 37 ASP Chi-restraints excluded: chain H residue 164 SER Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 248 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 142 random chunks: chunk 53 optimal weight: 0.0370 chunk 43 optimal weight: 0.9980 chunk 129 optimal weight: 9.9990 chunk 79 optimal weight: 0.6980 chunk 37 optimal weight: 2.9990 chunk 111 optimal weight: 5.9990 chunk 94 optimal weight: 0.9980 chunk 40 optimal weight: 2.9990 chunk 21 optimal weight: 1.9990 chunk 83 optimal weight: 7.9990 chunk 12 optimal weight: 0.0870 overall best weight: 0.5636 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 237 GLN D 257 HIS D 667 GLN C 19 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3632 r_free = 0.3632 target = 0.128879 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3254 r_free = 0.3254 target = 0.102815 restraints weight = 17507.180| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 44)----------------| | r_work = 0.3305 r_free = 0.3305 target = 0.106256 restraints weight = 9706.561| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.3339 r_free = 0.3339 target = 0.108539 restraints weight = 6218.711| |-----------------------------------------------------------------------------| r_work (final): 0.3340 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3339 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3339 r_free = 0.3339 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3339 r_free = 0.3339 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3339 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7483 moved from start: 0.2561 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 9522 Z= 0.182 Angle : 0.576 9.212 13079 Z= 0.298 Chirality : 0.046 0.271 1569 Planarity : 0.004 0.056 1758 Dihedral : 3.694 18.978 1519 Min Nonbonded Distance : 2.535 Molprobity Statistics. All-atom Clashscore : 7.68 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.86 % Favored : 96.14 % Rotamer: Outliers : 6.71 % Allowed : 33.09 % Favored : 60.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: 0.10 (0.23), residues: 1424 helix: -1.47 (0.80), residues: 44 sheet: 0.86 (0.21), residues: 638 loop : -0.51 (0.23), residues: 742 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 183 HIS 0.008 0.001 HIS D 659 PHE 0.030 0.002 PHE D 745 TYR 0.014 0.001 TYR D 650 ARG 0.004 0.001 ARG C 47 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 337 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 291 time to evaluate : 0.999 Fit side-chains revert: symmetry clash REVERT: D 323 LEU cc_start: 0.7870 (OUTLIER) cc_final: 0.7316 (mm) REVERT: D 324 GLN cc_start: 0.6703 (mm-40) cc_final: 0.6433 (mm110) REVERT: D 328 HIS cc_start: 0.8112 (t-90) cc_final: 0.7893 (t-90) REVERT: D 346 GLU cc_start: 0.7428 (mp0) cc_final: 0.7109 (mp0) REVERT: D 350 PHE cc_start: 0.8448 (p90) cc_final: 0.8120 (p90) REVERT: D 355 LEU cc_start: 0.8327 (OUTLIER) cc_final: 0.8060 (tp) REVERT: D 379 ASN cc_start: 0.8048 (t0) cc_final: 0.7626 (t0) REVERT: D 442 PHE cc_start: 0.7500 (m-80) cc_final: 0.7234 (m-10) REVERT: D 489 THR cc_start: 0.8334 (OUTLIER) cc_final: 0.7992 (p) REVERT: D 518 GLN cc_start: 0.8187 (tm-30) cc_final: 0.7783 (tm-30) REVERT: D 532 LEU cc_start: 0.8680 (tp) cc_final: 0.8424 (tp) REVERT: D 537 THR cc_start: 0.8010 (m) cc_final: 0.7702 (p) REVERT: D 549 LEU cc_start: 0.8725 (tp) cc_final: 0.8525 (tp) REVERT: D 576 TYR cc_start: 0.7487 (t80) cc_final: 0.7255 (t80) REVERT: D 588 ASN cc_start: 0.8188 (m-40) cc_final: 0.7838 (m-40) REVERT: D 599 ASP cc_start: 0.8054 (OUTLIER) cc_final: 0.7754 (t0) REVERT: D 608 THR cc_start: 0.7917 (t) cc_final: 0.7423 (p) REVERT: D 647 GLN cc_start: 0.7560 (pt0) cc_final: 0.7169 (pt0) REVERT: D 652 VAL cc_start: 0.8353 (m) cc_final: 0.8113 (p) REVERT: D 683 ASP cc_start: 0.7689 (t0) cc_final: 0.7363 (t0) REVERT: D 688 ASN cc_start: 0.7979 (m110) cc_final: 0.7709 (m110) REVERT: D 728 ASN cc_start: 0.7269 (t0) cc_final: 0.7000 (t0) REVERT: D 741 VAL cc_start: 0.8145 (t) cc_final: 0.7945 (p) REVERT: D 756 THR cc_start: 0.8699 (m) cc_final: 0.8094 (p) REVERT: D 786 GLN cc_start: 0.7335 (mt0) cc_final: 0.7094 (mt0) REVERT: F 4 THR cc_start: 0.8529 (m) cc_final: 0.8218 (p) REVERT: F 64 LYS cc_start: 0.8221 (ttmm) cc_final: 0.7997 (mttm) REVERT: F 65 VAL cc_start: 0.9068 (OUTLIER) cc_final: 0.8682 (p) REVERT: F 115 THR cc_start: 0.8645 (m) cc_final: 0.8328 (t) REVERT: F 123 ASN cc_start: 0.7858 (t0) cc_final: 0.7343 (t0) REVERT: F 153 TYR cc_start: 0.7908 (m-10) cc_final: 0.7698 (m-10) REVERT: C 55 PHE cc_start: 0.8159 (p90) cc_final: 0.7837 (p90) REVERT: C 57 MET cc_start: 0.6282 (mmm) cc_final: 0.5834 (mmm) REVERT: C 75 LEU cc_start: 0.8260 (OUTLIER) cc_final: 0.7975 (mt) REVERT: C 151 THR cc_start: 0.8651 (OUTLIER) cc_final: 0.8269 (p) REVERT: H 37 ASP cc_start: 0.7022 (OUTLIER) cc_final: 0.6775 (t0) REVERT: H 167 ASP cc_start: 0.7296 (t0) cc_final: 0.7020 (t0) REVERT: H 170 VAL cc_start: 0.8313 (OUTLIER) cc_final: 0.8095 (p) REVERT: H 186 TYR cc_start: 0.7628 (p90) cc_final: 0.7330 (p90) REVERT: H 191 GLN cc_start: 0.8879 (pt0) cc_final: 0.8487 (pt0) REVERT: H 227 ARG cc_start: 0.8658 (ttt-90) cc_final: 0.8399 (ttt-90) outliers start: 46 outliers final: 28 residues processed: 311 average time/residue: 0.1969 time to fit residues: 87.0251 Evaluate side-chains 323 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 37 poor density : 286 time to evaluate : 0.924 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 240 SER Chi-restraints excluded: chain D residue 323 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 429 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 513 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 586 MET Chi-restraints excluded: chain D residue 592 VAL Chi-restraints excluded: chain D residue 599 ASP Chi-restraints excluded: chain D residue 685 LYS Chi-restraints excluded: chain D residue 702 LEU Chi-restraints excluded: chain D residue 800 VAL Chi-restraints excluded: chain F residue 56 CYS Chi-restraints excluded: chain F residue 58 ASN Chi-restraints excluded: chain F residue 65 VAL Chi-restraints excluded: chain C residue 10 ILE Chi-restraints excluded: chain C residue 11 TYR Chi-restraints excluded: chain C residue 23 THR Chi-restraints excluded: chain C residue 49 ILE Chi-restraints excluded: chain C residue 61 LYS Chi-restraints excluded: chain C residue 75 LEU Chi-restraints excluded: chain C residue 85 MET Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 149 TYR Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain H residue 35 VAL Chi-restraints excluded: chain H residue 37 ASP Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain H residue 172 LEU Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 207 SER Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 246 SER Chi-restraints excluded: chain H residue 271 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 142 random chunks: chunk 70 optimal weight: 0.9990 chunk 63 optimal weight: 0.7980 chunk 28 optimal weight: 3.9990 chunk 38 optimal weight: 6.9990 chunk 122 optimal weight: 0.2980 chunk 91 optimal weight: 2.9990 chunk 64 optimal weight: 0.7980 chunk 104 optimal weight: 3.9990 chunk 61 optimal weight: 5.9990 chunk 138 optimal weight: 0.7980 chunk 42 optimal weight: 0.7980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 237 GLN D 257 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3620 r_free = 0.3620 target = 0.127917 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 42)----------------| | r_work = 0.3265 r_free = 0.3265 target = 0.103505 restraints weight = 17179.838| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.106710 restraints weight = 9667.034| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.108856 restraints weight = 6243.283| |-----------------------------------------------------------------------------| r_work (final): 0.3336 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3341 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3341 r_free = 0.3341 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3341 r_free = 0.3341 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3341 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7495 moved from start: 0.2801 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9522 Z= 0.203 Angle : 0.579 9.196 13079 Z= 0.300 Chirality : 0.045 0.236 1569 Planarity : 0.004 0.088 1758 Dihedral : 3.729 18.666 1519 Min Nonbonded Distance : 2.529 Molprobity Statistics. All-atom Clashscore : 8.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.71 % Favored : 95.29 % Rotamer: Outliers : 7.14 % Allowed : 32.22 % Favored : 60.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: 0.08 (0.23), residues: 1424 helix: -1.39 (0.81), residues: 44 sheet: 0.87 (0.21), residues: 632 loop : -0.56 (0.23), residues: 748 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 204 HIS 0.006 0.001 HIS D 659 PHE 0.020 0.002 PHE C 55 TYR 0.014 0.001 TYR D 338 ARG 0.004 0.001 ARG C 116 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 333 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 284 time to evaluate : 1.038 Fit side-chains revert: symmetry clash REVERT: D 4 PHE cc_start: 0.7873 (m-10) cc_final: 0.7587 (m-10) REVERT: D 259 ILE cc_start: 0.7644 (mm) cc_final: 0.5885 (pt) REVERT: D 295 ASN cc_start: 0.8203 (p0) cc_final: 0.7980 (p0) REVERT: D 323 LEU cc_start: 0.7843 (OUTLIER) cc_final: 0.7238 (mm) REVERT: D 324 GLN cc_start: 0.6678 (mm-40) cc_final: 0.6416 (mm110) REVERT: D 355 LEU cc_start: 0.8405 (OUTLIER) cc_final: 0.8134 (tp) REVERT: D 379 ASN cc_start: 0.8033 (t0) cc_final: 0.7626 (t0) REVERT: D 382 ILE cc_start: 0.8197 (mp) cc_final: 0.7907 (mm) REVERT: D 394 VAL cc_start: 0.8196 (p) cc_final: 0.7929 (m) REVERT: D 442 PHE cc_start: 0.7474 (m-80) cc_final: 0.7180 (m-10) REVERT: D 489 THR cc_start: 0.8354 (OUTLIER) cc_final: 0.8003 (p) REVERT: D 497 THR cc_start: 0.8153 (m) cc_final: 0.7925 (m) REVERT: D 503 SER cc_start: 0.8619 (m) cc_final: 0.8133 (p) REVERT: D 518 GLN cc_start: 0.8173 (tm-30) cc_final: 0.7825 (tm-30) REVERT: D 532 LEU cc_start: 0.8719 (tp) cc_final: 0.8470 (tp) REVERT: D 537 THR cc_start: 0.8008 (m) cc_final: 0.7693 (p) REVERT: D 588 ASN cc_start: 0.8156 (m-40) cc_final: 0.7764 (m-40) REVERT: D 599 ASP cc_start: 0.8051 (OUTLIER) cc_final: 0.7746 (t0) REVERT: D 608 THR cc_start: 0.7935 (OUTLIER) cc_final: 0.7480 (p) REVERT: D 647 GLN cc_start: 0.7473 (pt0) cc_final: 0.7137 (pt0) REVERT: D 652 VAL cc_start: 0.8367 (m) cc_final: 0.8140 (p) REVERT: D 683 ASP cc_start: 0.7659 (t0) cc_final: 0.7332 (t0) REVERT: D 688 ASN cc_start: 0.7986 (m110) cc_final: 0.7713 (m110) REVERT: D 695 ASP cc_start: 0.6511 (p0) cc_final: 0.6299 (p0) REVERT: D 728 ASN cc_start: 0.7418 (t0) cc_final: 0.7097 (t0) REVERT: D 756 THR cc_start: 0.8724 (m) cc_final: 0.8351 (p) REVERT: D 784 ASN cc_start: 0.7970 (m-40) cc_final: 0.7289 (t0) REVERT: D 786 GLN cc_start: 0.7281 (mt0) cc_final: 0.6969 (mt0) REVERT: F 4 THR cc_start: 0.8550 (m) cc_final: 0.8181 (p) REVERT: F 65 VAL cc_start: 0.9093 (OUTLIER) cc_final: 0.8671 (p) REVERT: F 123 ASN cc_start: 0.7902 (t0) cc_final: 0.7375 (t0) REVERT: F 153 TYR cc_start: 0.7941 (m-10) cc_final: 0.7737 (m-10) REVERT: C 55 PHE cc_start: 0.8123 (p90) cc_final: 0.7834 (p90) REVERT: C 57 MET cc_start: 0.6254 (mmm) cc_final: 0.5929 (mmm) REVERT: C 75 LEU cc_start: 0.8243 (OUTLIER) cc_final: 0.7858 (mt) REVERT: C 151 THR cc_start: 0.8692 (OUTLIER) cc_final: 0.8303 (p) REVERT: H 37 ASP cc_start: 0.7038 (OUTLIER) cc_final: 0.6828 (t0) REVERT: H 167 ASP cc_start: 0.7290 (t0) cc_final: 0.6959 (t0) REVERT: H 170 VAL cc_start: 0.8420 (OUTLIER) cc_final: 0.8175 (p) REVERT: H 186 TYR cc_start: 0.7605 (p90) cc_final: 0.7252 (p90) REVERT: H 191 GLN cc_start: 0.8856 (pt0) cc_final: 0.8464 (pt0) outliers start: 49 outliers final: 34 residues processed: 303 average time/residue: 0.1970 time to fit residues: 84.9873 Evaluate side-chains 329 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 285 time to evaluate : 1.057 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 240 SER Chi-restraints excluded: chain D residue 245 LEU Chi-restraints excluded: chain D residue 323 LEU Chi-restraints excluded: chain D residue 355 LEU Chi-restraints excluded: chain D residue 429 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 495 THR Chi-restraints excluded: chain D residue 513 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 586 MET Chi-restraints excluded: chain D residue 592 VAL Chi-restraints excluded: chain D residue 599 ASP Chi-restraints excluded: chain D residue 608 THR Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 674 VAL Chi-restraints excluded: chain D residue 685 LYS Chi-restraints excluded: chain D residue 702 LEU Chi-restraints excluded: chain D residue 706 THR Chi-restraints excluded: chain D residue 718 ASN Chi-restraints excluded: chain D residue 800 VAL Chi-restraints excluded: chain F residue 56 CYS Chi-restraints excluded: chain F residue 58 ASN Chi-restraints excluded: chain F residue 65 VAL Chi-restraints excluded: chain C residue 10 ILE Chi-restraints excluded: chain C residue 11 TYR Chi-restraints excluded: chain C residue 61 LYS Chi-restraints excluded: chain C residue 62 GLU Chi-restraints excluded: chain C residue 75 LEU Chi-restraints excluded: chain C residue 85 MET Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 149 TYR Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain H residue 35 VAL Chi-restraints excluded: chain H residue 37 ASP Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain H residue 172 LEU Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 184 THR Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 271 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 142 random chunks: chunk 113 optimal weight: 7.9990 chunk 42 optimal weight: 0.9990 chunk 18 optimal weight: 0.9980 chunk 119 optimal weight: 0.9980 chunk 95 optimal weight: 2.9990 chunk 72 optimal weight: 2.9990 chunk 66 optimal weight: 0.9980 chunk 132 optimal weight: 0.9990 chunk 14 optimal weight: 0.8980 chunk 97 optimal weight: 1.9990 chunk 60 optimal weight: 2.9990 overall best weight: 0.9782 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 237 GLN D 257 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3591 r_free = 0.3591 target = 0.126328 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.100612 restraints weight = 17597.648| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 25)----------------| | r_work = 0.3263 r_free = 0.3263 target = 0.103973 restraints weight = 9677.052| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3298 r_free = 0.3298 target = 0.106247 restraints weight = 6204.003| |-----------------------------------------------------------------------------| r_work (final): 0.3286 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3286 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3286 r_free = 0.3286 target_work(ls_wunit_k1) = 0.105 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3286 r_free = 0.3286 target_work(ls_wunit_k1) = 0.105 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3286 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7530 moved from start: 0.3077 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 9522 Z= 0.257 Angle : 0.610 9.423 13079 Z= 0.317 Chirality : 0.046 0.197 1569 Planarity : 0.004 0.076 1758 Dihedral : 3.892 18.180 1519 Min Nonbonded Distance : 2.508 Molprobity Statistics. All-atom Clashscore : 9.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.78 % Favored : 95.22 % Rotamer: Outliers : 7.00 % Allowed : 32.65 % Favored : 60.35 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: -0.06 (0.22), residues: 1424 helix: -1.44 (0.80), residues: 44 sheet: 0.77 (0.21), residues: 630 loop : -0.65 (0.23), residues: 750 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP D 204 HIS 0.007 0.001 HIS D 659 PHE 0.019 0.002 PHE C 55 TYR 0.015 0.002 TYR D 338 ARG 0.005 0.001 ARG H 258 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 333 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 48 poor density : 285 time to evaluate : 1.110 Fit side-chains revert: symmetry clash REVERT: D 4 PHE cc_start: 0.7913 (m-10) cc_final: 0.7650 (m-10) REVERT: D 210 ILE cc_start: 0.8821 (mm) cc_final: 0.8576 (mm) REVERT: D 213 ARG cc_start: 0.7938 (tpp-160) cc_final: 0.7720 (tpp80) REVERT: D 259 ILE cc_start: 0.7815 (mm) cc_final: 0.7484 (mm) REVERT: D 295 ASN cc_start: 0.8241 (p0) cc_final: 0.7991 (p0) REVERT: D 323 LEU cc_start: 0.7856 (OUTLIER) cc_final: 0.7339 (mm) REVERT: D 324 GLN cc_start: 0.6784 (mm-40) cc_final: 0.6483 (mm110) REVERT: D 344 GLN cc_start: 0.7990 (pm20) cc_final: 0.7712 (pt0) REVERT: D 350 PHE cc_start: 0.8472 (p90) cc_final: 0.8199 (p90) REVERT: D 379 ASN cc_start: 0.7951 (t0) cc_final: 0.7433 (t0) REVERT: D 382 ILE cc_start: 0.8128 (mp) cc_final: 0.7845 (mm) REVERT: D 442 PHE cc_start: 0.7644 (m-80) cc_final: 0.7410 (m-10) REVERT: D 489 THR cc_start: 0.8364 (OUTLIER) cc_final: 0.8043 (p) REVERT: D 503 SER cc_start: 0.8602 (m) cc_final: 0.8139 (p) REVERT: D 518 GLN cc_start: 0.8220 (tm-30) cc_final: 0.7826 (tm-30) REVERT: D 532 LEU cc_start: 0.8629 (tp) cc_final: 0.8401 (tp) REVERT: D 537 THR cc_start: 0.8044 (m) cc_final: 0.7701 (p) REVERT: D 588 ASN cc_start: 0.8111 (m-40) cc_final: 0.7661 (m-40) REVERT: D 599 ASP cc_start: 0.8080 (t70) cc_final: 0.7838 (t0) REVERT: D 608 THR cc_start: 0.7974 (t) cc_final: 0.7488 (p) REVERT: D 647 GLN cc_start: 0.7547 (pt0) cc_final: 0.7176 (pt0) REVERT: D 652 VAL cc_start: 0.8317 (m) cc_final: 0.8097 (p) REVERT: D 683 ASP cc_start: 0.7781 (t0) cc_final: 0.7454 (t0) REVERT: D 688 ASN cc_start: 0.8035 (m110) cc_final: 0.7795 (m110) REVERT: D 695 ASP cc_start: 0.6696 (p0) cc_final: 0.6429 (p0) REVERT: D 728 ASN cc_start: 0.7490 (t0) cc_final: 0.7134 (t0) REVERT: D 756 THR cc_start: 0.8664 (m) cc_final: 0.8308 (p) REVERT: D 784 ASN cc_start: 0.8049 (m-40) cc_final: 0.7367 (t0) REVERT: D 786 GLN cc_start: 0.7357 (mt0) cc_final: 0.7025 (mt0) REVERT: F 4 THR cc_start: 0.8509 (m) cc_final: 0.8153 (p) REVERT: F 64 LYS cc_start: 0.8441 (mttm) cc_final: 0.8222 (mmtp) REVERT: F 65 VAL cc_start: 0.9085 (OUTLIER) cc_final: 0.8645 (p) REVERT: F 123 ASN cc_start: 0.7906 (t0) cc_final: 0.7356 (t0) REVERT: C 55 PHE cc_start: 0.8199 (p90) cc_final: 0.7942 (p90) REVERT: C 57 MET cc_start: 0.6394 (mmm) cc_final: 0.6119 (mmm) REVERT: C 75 LEU cc_start: 0.8241 (OUTLIER) cc_final: 0.7946 (mt) REVERT: C 105 LEU cc_start: 0.8434 (mt) cc_final: 0.8213 (mt) REVERT: C 151 THR cc_start: 0.8662 (OUTLIER) cc_final: 0.8240 (p) REVERT: H 37 ASP cc_start: 0.7084 (OUTLIER) cc_final: 0.6819 (t0) REVERT: H 167 ASP cc_start: 0.7276 (t0) cc_final: 0.6996 (t0) REVERT: H 170 VAL cc_start: 0.8420 (OUTLIER) cc_final: 0.8182 (p) REVERT: H 186 TYR cc_start: 0.7683 (p90) cc_final: 0.7306 (p90) REVERT: H 191 GLN cc_start: 0.8833 (pt0) cc_final: 0.8487 (pt0) outliers start: 48 outliers final: 35 residues processed: 306 average time/residue: 0.2074 time to fit residues: 91.4364 Evaluate side-chains 324 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 42 poor density : 282 time to evaluate : 1.011 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 137 ILE Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 240 SER Chi-restraints excluded: chain D residue 323 LEU Chi-restraints excluded: chain D residue 338 TYR Chi-restraints excluded: chain D residue 402 THR Chi-restraints excluded: chain D residue 429 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 495 THR Chi-restraints excluded: chain D residue 513 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 586 MET Chi-restraints excluded: chain D residue 592 VAL Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 685 LYS Chi-restraints excluded: chain D residue 702 LEU Chi-restraints excluded: chain D residue 706 THR Chi-restraints excluded: chain D residue 718 ASN Chi-restraints excluded: chain D residue 800 VAL Chi-restraints excluded: chain F residue 56 CYS Chi-restraints excluded: chain F residue 58 ASN Chi-restraints excluded: chain F residue 65 VAL Chi-restraints excluded: chain C residue 10 ILE Chi-restraints excluded: chain C residue 11 TYR Chi-restraints excluded: chain C residue 61 LYS Chi-restraints excluded: chain C residue 75 LEU Chi-restraints excluded: chain C residue 85 MET Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 149 TYR Chi-restraints excluded: chain C residue 151 THR Chi-restraints excluded: chain H residue 35 VAL Chi-restraints excluded: chain H residue 37 ASP Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain H residue 172 LEU Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 184 THR Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 269 GLN Chi-restraints excluded: chain H residue 271 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 142 random chunks: chunk 41 optimal weight: 5.9990 chunk 92 optimal weight: 0.0470 chunk 58 optimal weight: 6.9990 chunk 30 optimal weight: 1.9990 chunk 46 optimal weight: 0.9990 chunk 85 optimal weight: 1.9990 chunk 12 optimal weight: 2.9990 chunk 18 optimal weight: 0.9990 chunk 119 optimal weight: 1.9990 chunk 95 optimal weight: 1.9990 chunk 116 optimal weight: 10.0000 overall best weight: 1.2086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 237 GLN D 257 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3570 r_free = 0.3570 target = 0.124643 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 45)----------------| | r_work = 0.3217 r_free = 0.3217 target = 0.100823 restraints weight = 17328.704| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3266 r_free = 0.3266 target = 0.103956 restraints weight = 9670.648| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3297 r_free = 0.3297 target = 0.106025 restraints weight = 6205.855| |-----------------------------------------------------------------------------| r_work (final): 0.3274 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3274 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3274 r_free = 0.3274 target_work(ls_wunit_k1) = 0.104 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3274 r_free = 0.3274 target_work(ls_wunit_k1) = 0.104 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3274 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7548 moved from start: 0.3455 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.065 9522 Z= 0.305 Angle : 0.647 9.706 13079 Z= 0.336 Chirality : 0.047 0.212 1569 Planarity : 0.004 0.067 1758 Dihedral : 4.182 19.091 1519 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 9.67 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.69 % Favored : 94.31 % Rotamer: Outliers : 8.75 % Allowed : 31.49 % Favored : 59.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: -0.25 (0.22), residues: 1424 helix: -1.59 (0.80), residues: 44 sheet: 0.70 (0.21), residues: 604 loop : -0.78 (0.22), residues: 776 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.018 0.002 TRP D 204 HIS 0.007 0.002 HIS D 504 PHE 0.019 0.002 PHE C 55 TYR 0.021 0.002 TYR D 331 ARG 0.005 0.001 ARG H 258 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 347 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 60 poor density : 287 time to evaluate : 1.039 Fit side-chains revert: symmetry clash REVERT: D 4 PHE cc_start: 0.7871 (m-10) cc_final: 0.7594 (m-10) REVERT: D 210 ILE cc_start: 0.8821 (mm) cc_final: 0.8560 (mm) REVERT: D 259 ILE cc_start: 0.7882 (mm) cc_final: 0.7529 (mm) REVERT: D 295 ASN cc_start: 0.8216 (p0) cc_final: 0.7955 (p0) REVERT: D 322 LEU cc_start: 0.8619 (tp) cc_final: 0.8387 (tp) REVERT: D 323 LEU cc_start: 0.7835 (OUTLIER) cc_final: 0.7348 (mm) REVERT: D 324 GLN cc_start: 0.6794 (mm-40) cc_final: 0.6522 (mm110) REVERT: D 379 ASN cc_start: 0.7859 (t0) cc_final: 0.7377 (t0) REVERT: D 382 ILE cc_start: 0.8260 (mp) cc_final: 0.7921 (mm) REVERT: D 386 MET cc_start: 0.7231 (OUTLIER) cc_final: 0.6884 (mtp) REVERT: D 489 THR cc_start: 0.8319 (OUTLIER) cc_final: 0.8057 (p) REVERT: D 503 SER cc_start: 0.8637 (m) cc_final: 0.8215 (p) REVERT: D 518 GLN cc_start: 0.8214 (tm-30) cc_final: 0.7851 (tm-30) REVERT: D 532 LEU cc_start: 0.8708 (tp) cc_final: 0.8498 (tp) REVERT: D 537 THR cc_start: 0.8040 (m) cc_final: 0.7713 (p) REVERT: D 557 PHE cc_start: 0.8120 (OUTLIER) cc_final: 0.7875 (m-10) REVERT: D 588 ASN cc_start: 0.8033 (m-40) cc_final: 0.7580 (m-40) REVERT: D 599 ASP cc_start: 0.8183 (OUTLIER) cc_final: 0.7805 (t0) REVERT: D 600 ASN cc_start: 0.8422 (m-40) cc_final: 0.7847 (m-40) REVERT: D 608 THR cc_start: 0.7925 (OUTLIER) cc_final: 0.7446 (p) REVERT: D 647 GLN cc_start: 0.7464 (pt0) cc_final: 0.7016 (pt0) REVERT: D 652 VAL cc_start: 0.8342 (m) cc_final: 0.8090 (p) REVERT: D 683 ASP cc_start: 0.7846 (t0) cc_final: 0.7515 (t0) REVERT: D 695 ASP cc_start: 0.6730 (p0) cc_final: 0.6413 (p0) REVERT: D 728 ASN cc_start: 0.7519 (t0) cc_final: 0.7167 (t0) REVERT: D 741 VAL cc_start: 0.8062 (t) cc_final: 0.7802 (p) REVERT: D 756 THR cc_start: 0.8655 (m) cc_final: 0.8312 (p) REVERT: D 784 ASN cc_start: 0.8008 (m-40) cc_final: 0.7391 (t0) REVERT: D 786 GLN cc_start: 0.7285 (mt0) cc_final: 0.6927 (mt0) REVERT: F 4 THR cc_start: 0.8525 (m) cc_final: 0.8168 (p) REVERT: F 65 VAL cc_start: 0.9088 (OUTLIER) cc_final: 0.8683 (p) REVERT: F 123 ASN cc_start: 0.7963 (t0) cc_final: 0.7448 (t0) REVERT: C 75 LEU cc_start: 0.8202 (OUTLIER) cc_final: 0.8002 (mm) REVERT: C 105 LEU cc_start: 0.8484 (mt) cc_final: 0.8268 (mt) REVERT: C 151 THR cc_start: 0.8697 (m) cc_final: 0.8255 (p) REVERT: H 37 ASP cc_start: 0.7098 (OUTLIER) cc_final: 0.6854 (t0) REVERT: H 167 ASP cc_start: 0.7288 (t0) cc_final: 0.7020 (t0) REVERT: H 170 VAL cc_start: 0.8483 (OUTLIER) cc_final: 0.8241 (p) REVERT: H 186 TYR cc_start: 0.7719 (p90) cc_final: 0.7373 (p90) REVERT: H 191 GLN cc_start: 0.8792 (pt0) cc_final: 0.8505 (pt0) outliers start: 60 outliers final: 46 residues processed: 311 average time/residue: 0.1877 time to fit residues: 83.2872 Evaluate side-chains 338 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 56 poor density : 282 time to evaluate : 0.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 137 ILE Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 212 LEU Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 222 TYR Chi-restraints excluded: chain D residue 240 SER Chi-restraints excluded: chain D residue 245 LEU Chi-restraints excluded: chain D residue 323 LEU Chi-restraints excluded: chain D residue 331 TYR Chi-restraints excluded: chain D residue 338 TYR Chi-restraints excluded: chain D residue 386 MET Chi-restraints excluded: chain D residue 396 MET Chi-restraints excluded: chain D residue 402 THR Chi-restraints excluded: chain D residue 429 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 495 THR Chi-restraints excluded: chain D residue 513 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 557 PHE Chi-restraints excluded: chain D residue 586 MET Chi-restraints excluded: chain D residue 592 VAL Chi-restraints excluded: chain D residue 595 THR Chi-restraints excluded: chain D residue 599 ASP Chi-restraints excluded: chain D residue 608 THR Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 674 VAL Chi-restraints excluded: chain D residue 685 LYS Chi-restraints excluded: chain D residue 702 LEU Chi-restraints excluded: chain D residue 706 THR Chi-restraints excluded: chain D residue 718 ASN Chi-restraints excluded: chain D residue 733 VAL Chi-restraints excluded: chain D residue 800 VAL Chi-restraints excluded: chain F residue 56 CYS Chi-restraints excluded: chain F residue 58 ASN Chi-restraints excluded: chain F residue 65 VAL Chi-restraints excluded: chain C residue 10 ILE Chi-restraints excluded: chain C residue 11 TYR Chi-restraints excluded: chain C residue 61 LYS Chi-restraints excluded: chain C residue 75 LEU Chi-restraints excluded: chain C residue 85 MET Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 149 TYR Chi-restraints excluded: chain C residue 191 ASN Chi-restraints excluded: chain H residue 35 VAL Chi-restraints excluded: chain H residue 37 ASP Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain H residue 172 LEU Chi-restraints excluded: chain H residue 179 VAL Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 184 THR Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 269 GLN Chi-restraints excluded: chain H residue 271 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 142 random chunks: chunk 115 optimal weight: 0.8980 chunk 132 optimal weight: 2.9990 chunk 77 optimal weight: 1.9990 chunk 35 optimal weight: 0.0670 chunk 65 optimal weight: 1.9990 chunk 61 optimal weight: 1.9990 chunk 24 optimal weight: 0.0970 chunk 96 optimal weight: 0.9980 chunk 82 optimal weight: 10.0000 chunk 121 optimal weight: 0.6980 chunk 99 optimal weight: 1.9990 overall best weight: 0.5516 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 237 GLN D 257 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3634 r_free = 0.3634 target = 0.133298 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.3282 r_free = 0.3282 target = 0.108851 restraints weight = 17285.672| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 43)----------------| | r_work = 0.3331 r_free = 0.3331 target = 0.112092 restraints weight = 9685.686| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 42)----------------| | r_work = 0.3364 r_free = 0.3364 target = 0.114297 restraints weight = 6235.816| |-----------------------------------------------------------------------------| r_work (final): 0.3333 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3333 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3333 r_free = 0.3333 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3333 r_free = 0.3333 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3333 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7508 moved from start: 0.3454 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 9522 Z= 0.185 Angle : 0.620 8.852 13079 Z= 0.317 Chirality : 0.046 0.193 1569 Planarity : 0.004 0.061 1758 Dihedral : 3.899 17.195 1519 Min Nonbonded Distance : 2.523 Molprobity Statistics. All-atom Clashscore : 8.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.21 % Favored : 95.79 % Rotamer: Outliers : 6.41 % Allowed : 35.57 % Favored : 58.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: -0.12 (0.22), residues: 1424 helix: -1.47 (0.82), residues: 44 sheet: 0.75 (0.21), residues: 615 loop : -0.68 (0.23), residues: 765 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP D 198 HIS 0.005 0.001 HIS D 659 PHE 0.021 0.001 PHE D 416 TYR 0.013 0.001 TYR D 338 ARG 0.009 0.001 ARG C 66 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 331 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 287 time to evaluate : 0.781 Fit side-chains revert: symmetry clash REVERT: D 210 ILE cc_start: 0.8799 (mm) cc_final: 0.8540 (mm) REVERT: D 259 ILE cc_start: 0.7869 (mm) cc_final: 0.6354 (pt) REVERT: D 295 ASN cc_start: 0.8161 (p0) cc_final: 0.7905 (p0) REVERT: D 323 LEU cc_start: 0.7730 (OUTLIER) cc_final: 0.7115 (mm) REVERT: D 324 GLN cc_start: 0.6656 (mm-40) cc_final: 0.6408 (mm110) REVERT: D 374 ARG cc_start: 0.7763 (ttm110) cc_final: 0.7496 (ttm110) REVERT: D 379 ASN cc_start: 0.7912 (t0) cc_final: 0.7356 (t0) REVERT: D 489 THR cc_start: 0.8365 (OUTLIER) cc_final: 0.8027 (p) REVERT: D 494 ARG cc_start: 0.7393 (tpp-160) cc_final: 0.7168 (tpp-160) REVERT: D 497 THR cc_start: 0.8227 (m) cc_final: 0.7977 (m) REVERT: D 503 SER cc_start: 0.8603 (m) cc_final: 0.8196 (p) REVERT: D 518 GLN cc_start: 0.8190 (tm-30) cc_final: 0.7662 (tm-30) REVERT: D 531 THR cc_start: 0.7553 (OUTLIER) cc_final: 0.7276 (p) REVERT: D 537 THR cc_start: 0.8037 (m) cc_final: 0.7701 (p) REVERT: D 588 ASN cc_start: 0.8046 (m-40) cc_final: 0.7593 (m-40) REVERT: D 599 ASP cc_start: 0.8082 (t70) cc_final: 0.7826 (t0) REVERT: D 600 ASN cc_start: 0.8405 (m-40) cc_final: 0.8187 (m-40) REVERT: D 608 THR cc_start: 0.7897 (OUTLIER) cc_final: 0.7428 (p) REVERT: D 647 GLN cc_start: 0.7450 (pt0) cc_final: 0.7013 (pt0) REVERT: D 652 VAL cc_start: 0.8320 (m) cc_final: 0.8077 (p) REVERT: D 683 ASP cc_start: 0.7739 (t0) cc_final: 0.7435 (t0) REVERT: D 695 ASP cc_start: 0.6693 (p0) cc_final: 0.6452 (p0) REVERT: D 728 ASN cc_start: 0.7461 (t0) cc_final: 0.7056 (t0) REVERT: D 756 THR cc_start: 0.8663 (m) cc_final: 0.8333 (p) REVERT: D 784 ASN cc_start: 0.7981 (m-40) cc_final: 0.7406 (t0) REVERT: D 786 GLN cc_start: 0.7244 (mt0) cc_final: 0.6940 (mt0) REVERT: F 4 THR cc_start: 0.8502 (m) cc_final: 0.8148 (p) REVERT: F 123 ASN cc_start: 0.7805 (t0) cc_final: 0.7303 (t0) REVERT: C 55 PHE cc_start: 0.8095 (p90) cc_final: 0.7801 (p90) REVERT: C 75 LEU cc_start: 0.8185 (OUTLIER) cc_final: 0.7971 (mm) REVERT: C 151 THR cc_start: 0.8681 (m) cc_final: 0.8314 (p) REVERT: H 37 ASP cc_start: 0.7112 (OUTLIER) cc_final: 0.6862 (t0) REVERT: H 167 ASP cc_start: 0.7133 (t0) cc_final: 0.6885 (t0) REVERT: H 170 VAL cc_start: 0.8413 (OUTLIER) cc_final: 0.8179 (p) REVERT: H 186 TYR cc_start: 0.7661 (p90) cc_final: 0.7302 (p90) REVERT: H 191 GLN cc_start: 0.8788 (pt0) cc_final: 0.8486 (pt0) outliers start: 44 outliers final: 36 residues processed: 305 average time/residue: 0.1994 time to fit residues: 86.2120 Evaluate side-chains 323 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 280 time to evaluate : 1.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 323 LEU Chi-restraints excluded: chain D residue 338 TYR Chi-restraints excluded: chain D residue 402 THR Chi-restraints excluded: chain D residue 429 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 495 THR Chi-restraints excluded: chain D residue 513 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 586 MET Chi-restraints excluded: chain D residue 592 VAL Chi-restraints excluded: chain D residue 595 THR Chi-restraints excluded: chain D residue 608 THR Chi-restraints excluded: chain D residue 685 LYS Chi-restraints excluded: chain D residue 702 LEU Chi-restraints excluded: chain D residue 706 THR Chi-restraints excluded: chain D residue 733 VAL Chi-restraints excluded: chain D residue 789 LEU Chi-restraints excluded: chain D residue 800 VAL Chi-restraints excluded: chain F residue 56 CYS Chi-restraints excluded: chain F residue 58 ASN Chi-restraints excluded: chain C residue 11 TYR Chi-restraints excluded: chain C residue 61 LYS Chi-restraints excluded: chain C residue 62 GLU Chi-restraints excluded: chain C residue 75 LEU Chi-restraints excluded: chain C residue 85 MET Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 149 TYR Chi-restraints excluded: chain C residue 197 THR Chi-restraints excluded: chain H residue 35 VAL Chi-restraints excluded: chain H residue 37 ASP Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain H residue 172 LEU Chi-restraints excluded: chain H residue 179 VAL Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 197 LEU Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 269 GLN Chi-restraints excluded: chain H residue 271 ILE Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 142 random chunks: chunk 85 optimal weight: 0.4980 chunk 27 optimal weight: 1.9990 chunk 30 optimal weight: 1.9990 chunk 129 optimal weight: 6.9990 chunk 29 optimal weight: 1.9990 chunk 55 optimal weight: 0.9990 chunk 101 optimal weight: 0.8980 chunk 43 optimal weight: 0.9980 chunk 57 optimal weight: 0.8980 chunk 82 optimal weight: 9.9990 chunk 41 optimal weight: 2.9990 overall best weight: 0.8582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 257 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3621 r_free = 0.3621 target = 0.132138 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.3264 r_free = 0.3264 target = 0.107756 restraints weight = 17083.095| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3314 r_free = 0.3314 target = 0.110941 restraints weight = 9622.548| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.3346 r_free = 0.3346 target = 0.113098 restraints weight = 6247.069| |-----------------------------------------------------------------------------| r_work (final): 0.3313 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3313 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3313 r_free = 0.3313 target_work(ls_wunit_k1) = 0.107 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3313 r_free = 0.3313 target_work(ls_wunit_k1) = 0.107 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3313 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7531 moved from start: 0.3606 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 9522 Z= 0.240 Angle : 0.648 9.313 13079 Z= 0.333 Chirality : 0.046 0.202 1569 Planarity : 0.004 0.059 1758 Dihedral : 4.006 17.720 1519 Min Nonbonded Distance : 2.477 Molprobity Statistics. All-atom Clashscore : 9.38 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.20 % Favored : 94.80 % Rotamer: Outliers : 7.14 % Allowed : 35.57 % Favored : 57.29 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: -0.15 (0.22), residues: 1424 helix: -1.57 (0.80), residues: 44 sheet: 0.72 (0.21), residues: 618 loop : -0.69 (0.23), residues: 762 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP D 204 HIS 0.006 0.001 HIS D 659 PHE 0.023 0.002 PHE D 350 TYR 0.016 0.002 TYR D 338 ARG 0.005 0.001 ARG C 66 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 330 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 49 poor density : 281 time to evaluate : 0.984 Fit side-chains revert: symmetry clash REVERT: D 210 ILE cc_start: 0.8805 (mm) cc_final: 0.8566 (mm) REVERT: D 245 LEU cc_start: 0.8782 (OUTLIER) cc_final: 0.8537 (mt) REVERT: D 259 ILE cc_start: 0.7915 (mm) cc_final: 0.7562 (mm) REVERT: D 295 ASN cc_start: 0.8140 (p0) cc_final: 0.7901 (p0) REVERT: D 323 LEU cc_start: 0.7767 (OUTLIER) cc_final: 0.7130 (mm) REVERT: D 324 GLN cc_start: 0.6722 (mm-40) cc_final: 0.6475 (mm110) REVERT: D 344 GLN cc_start: 0.8109 (pm20) cc_final: 0.7903 (pt0) REVERT: D 374 ARG cc_start: 0.7809 (ttm110) cc_final: 0.7509 (ttm110) REVERT: D 379 ASN cc_start: 0.7899 (t0) cc_final: 0.7390 (t0) REVERT: D 489 THR cc_start: 0.8370 (OUTLIER) cc_final: 0.8043 (p) REVERT: D 494 ARG cc_start: 0.7444 (tpp-160) cc_final: 0.7219 (tpp-160) REVERT: D 503 SER cc_start: 0.8622 (m) cc_final: 0.8185 (p) REVERT: D 518 GLN cc_start: 0.8214 (tm-30) cc_final: 0.7696 (tm-30) REVERT: D 537 THR cc_start: 0.8062 (m) cc_final: 0.7731 (p) REVERT: D 557 PHE cc_start: 0.8057 (OUTLIER) cc_final: 0.7818 (m-10) REVERT: D 588 ASN cc_start: 0.8006 (m-40) cc_final: 0.7540 (m-40) REVERT: D 599 ASP cc_start: 0.8091 (t70) cc_final: 0.7793 (t0) REVERT: D 600 ASN cc_start: 0.8384 (m-40) cc_final: 0.7809 (m-40) REVERT: D 608 THR cc_start: 0.7922 (OUTLIER) cc_final: 0.7457 (p) REVERT: D 647 GLN cc_start: 0.7469 (pt0) cc_final: 0.7014 (pt0) REVERT: D 652 VAL cc_start: 0.8346 (m) cc_final: 0.8088 (p) REVERT: D 683 ASP cc_start: 0.7816 (t0) cc_final: 0.7486 (t0) REVERT: D 695 ASP cc_start: 0.6731 (p0) cc_final: 0.6401 (p0) REVERT: D 728 ASN cc_start: 0.7486 (t0) cc_final: 0.7095 (t0) REVERT: D 756 THR cc_start: 0.8681 (m) cc_final: 0.8109 (p) REVERT: D 784 ASN cc_start: 0.8012 (m-40) cc_final: 0.7464 (t0) REVERT: D 786 GLN cc_start: 0.7474 (mt0) cc_final: 0.7174 (mt0) REVERT: F 4 THR cc_start: 0.8505 (m) cc_final: 0.8136 (p) REVERT: F 65 VAL cc_start: 0.9019 (t) cc_final: 0.8611 (p) REVERT: F 123 ASN cc_start: 0.7911 (t0) cc_final: 0.7396 (t0) REVERT: C 55 PHE cc_start: 0.8138 (p90) cc_final: 0.7862 (p90) REVERT: C 151 THR cc_start: 0.8684 (m) cc_final: 0.8309 (p) REVERT: H 37 ASP cc_start: 0.7200 (OUTLIER) cc_final: 0.6921 (t0) REVERT: H 167 ASP cc_start: 0.7162 (t0) cc_final: 0.6892 (t0) REVERT: H 170 VAL cc_start: 0.8431 (OUTLIER) cc_final: 0.8192 (p) REVERT: H 186 TYR cc_start: 0.7682 (p90) cc_final: 0.7341 (p90) REVERT: H 191 GLN cc_start: 0.8792 (pt0) cc_final: 0.8540 (pt0) outliers start: 49 outliers final: 39 residues processed: 301 average time/residue: 0.1840 time to fit residues: 78.6619 Evaluate side-chains 328 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 46 poor density : 282 time to evaluate : 0.928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 245 LEU Chi-restraints excluded: chain D residue 323 LEU Chi-restraints excluded: chain D residue 338 TYR Chi-restraints excluded: chain D residue 402 THR Chi-restraints excluded: chain D residue 429 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 495 THR Chi-restraints excluded: chain D residue 513 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 557 PHE Chi-restraints excluded: chain D residue 586 MET Chi-restraints excluded: chain D residue 592 VAL Chi-restraints excluded: chain D residue 595 THR Chi-restraints excluded: chain D residue 608 THR Chi-restraints excluded: chain D residue 656 VAL Chi-restraints excluded: chain D residue 674 VAL Chi-restraints excluded: chain D residue 685 LYS Chi-restraints excluded: chain D residue 702 LEU Chi-restraints excluded: chain D residue 706 THR Chi-restraints excluded: chain D residue 733 VAL Chi-restraints excluded: chain D residue 789 LEU Chi-restraints excluded: chain D residue 800 VAL Chi-restraints excluded: chain F residue 56 CYS Chi-restraints excluded: chain F residue 58 ASN Chi-restraints excluded: chain C residue 11 TYR Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 61 LYS Chi-restraints excluded: chain C residue 85 MET Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 149 TYR Chi-restraints excluded: chain C residue 197 THR Chi-restraints excluded: chain H residue 35 VAL Chi-restraints excluded: chain H residue 37 ASP Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain H residue 172 LEU Chi-restraints excluded: chain H residue 179 VAL Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 197 LEU Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 269 GLN Chi-restraints excluded: chain H residue 271 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 142 random chunks: chunk 56 optimal weight: 1.9990 chunk 122 optimal weight: 4.9990 chunk 27 optimal weight: 0.4980 chunk 133 optimal weight: 0.3980 chunk 126 optimal weight: 3.9990 chunk 37 optimal weight: 3.9990 chunk 66 optimal weight: 0.2980 chunk 39 optimal weight: 1.9990 chunk 101 optimal weight: 0.5980 chunk 31 optimal weight: 0.8980 chunk 110 optimal weight: 4.9990 overall best weight: 0.5380 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 257 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3641 r_free = 0.3641 target = 0.133765 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.3287 r_free = 0.3287 target = 0.109258 restraints weight = 17201.916| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3337 r_free = 0.3337 target = 0.112555 restraints weight = 9650.085| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3370 r_free = 0.3370 target = 0.114763 restraints weight = 6206.762| |-----------------------------------------------------------------------------| r_work (final): 0.3332 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3337 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3337 r_free = 0.3337 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3337 r_free = 0.3337 target_work(ls_wunit_k1) = 0.108 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3337 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7503 moved from start: 0.3618 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 9522 Z= 0.187 Angle : 0.652 13.140 13079 Z= 0.329 Chirality : 0.046 0.190 1569 Planarity : 0.004 0.060 1758 Dihedral : 3.882 19.359 1519 Min Nonbonded Distance : 2.474 Molprobity Statistics. All-atom Clashscore : 9.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.28 % Favored : 95.72 % Rotamer: Outliers : 6.41 % Allowed : 36.59 % Favored : 57.00 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: -0.09 (0.23), residues: 1424 helix: -1.47 (0.82), residues: 44 sheet: 0.71 (0.21), residues: 627 loop : -0.62 (0.23), residues: 753 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP D 198 HIS 0.005 0.001 HIS D 659 PHE 0.023 0.002 PHE D 4 TYR 0.017 0.001 TYR D 366 ARG 0.005 0.001 ARG C 66 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 2848 Ramachandran restraints generated. 1424 Oldfield, 0 Emsley, 1424 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 319 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 44 poor density : 275 time to evaluate : 0.970 Fit side-chains REVERT: D 205 LEU cc_start: 0.8393 (OUTLIER) cc_final: 0.8139 (pp) REVERT: D 210 ILE cc_start: 0.8821 (mm) cc_final: 0.8552 (mm) REVERT: D 259 ILE cc_start: 0.7920 (mm) cc_final: 0.7569 (mm) REVERT: D 312 ILE cc_start: 0.8622 (mp) cc_final: 0.8336 (mp) REVERT: D 323 LEU cc_start: 0.7611 (OUTLIER) cc_final: 0.7052 (mm) REVERT: D 324 GLN cc_start: 0.6652 (mm-40) cc_final: 0.6396 (mm110) REVERT: D 374 ARG cc_start: 0.7785 (ttm110) cc_final: 0.7501 (ttm110) REVERT: D 379 ASN cc_start: 0.8038 (t0) cc_final: 0.7553 (t0) REVERT: D 489 THR cc_start: 0.8355 (OUTLIER) cc_final: 0.8008 (p) REVERT: D 494 ARG cc_start: 0.7433 (tpp-160) cc_final: 0.7233 (tpp-160) REVERT: D 497 THR cc_start: 0.8229 (m) cc_final: 0.7961 (m) REVERT: D 503 SER cc_start: 0.8601 (m) cc_final: 0.8172 (p) REVERT: D 518 GLN cc_start: 0.8197 (tm-30) cc_final: 0.7670 (tm-30) REVERT: D 531 THR cc_start: 0.7656 (OUTLIER) cc_final: 0.7330 (p) REVERT: D 537 THR cc_start: 0.8044 (m) cc_final: 0.7702 (p) REVERT: D 588 ASN cc_start: 0.8031 (m-40) cc_final: 0.7561 (m-40) REVERT: D 599 ASP cc_start: 0.7999 (t70) cc_final: 0.7738 (t0) REVERT: D 600 ASN cc_start: 0.8377 (m-40) cc_final: 0.7808 (m-40) REVERT: D 608 THR cc_start: 0.7951 (OUTLIER) cc_final: 0.7495 (p) REVERT: D 647 GLN cc_start: 0.7426 (pt0) cc_final: 0.6990 (pt0) REVERT: D 652 VAL cc_start: 0.8326 (m) cc_final: 0.8067 (p) REVERT: D 683 ASP cc_start: 0.7726 (t0) cc_final: 0.7428 (t0) REVERT: D 695 ASP cc_start: 0.6589 (p0) cc_final: 0.6264 (p0) REVERT: D 728 ASN cc_start: 0.7465 (t0) cc_final: 0.7060 (t0) REVERT: D 756 THR cc_start: 0.8652 (m) cc_final: 0.8074 (p) REVERT: D 784 ASN cc_start: 0.7993 (m-40) cc_final: 0.7624 (t0) REVERT: D 786 GLN cc_start: 0.7442 (mt0) cc_final: 0.7158 (mt0) REVERT: F 4 THR cc_start: 0.8491 (m) cc_final: 0.8124 (p) REVERT: F 64 LYS cc_start: 0.8480 (mmtp) cc_final: 0.8024 (mmtm) REVERT: F 123 ASN cc_start: 0.7847 (t0) cc_final: 0.7333 (t0) REVERT: C 151 THR cc_start: 0.8687 (m) cc_final: 0.8339 (p) REVERT: H 37 ASP cc_start: 0.7134 (OUTLIER) cc_final: 0.6870 (t0) REVERT: H 167 ASP cc_start: 0.7141 (t0) cc_final: 0.6861 (t0) REVERT: H 170 VAL cc_start: 0.8399 (OUTLIER) cc_final: 0.8173 (p) REVERT: H 186 TYR cc_start: 0.7659 (p90) cc_final: 0.7311 (p90) REVERT: H 191 GLN cc_start: 0.8784 (pt0) cc_final: 0.8526 (pt0) outliers start: 44 outliers final: 36 residues processed: 297 average time/residue: 0.2011 time to fit residues: 85.0705 Evaluate side-chains 319 residues out of total 1181 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 43 poor density : 276 time to evaluate : 1.011 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain D residue 163 TYR Chi-restraints excluded: chain D residue 182 THR Chi-restraints excluded: chain D residue 205 LEU Chi-restraints excluded: chain D residue 216 LEU Chi-restraints excluded: chain D residue 323 LEU Chi-restraints excluded: chain D residue 338 TYR Chi-restraints excluded: chain D residue 402 THR Chi-restraints excluded: chain D residue 429 ILE Chi-restraints excluded: chain D residue 489 THR Chi-restraints excluded: chain D residue 495 THR Chi-restraints excluded: chain D residue 513 VAL Chi-restraints excluded: chain D residue 531 THR Chi-restraints excluded: chain D residue 586 MET Chi-restraints excluded: chain D residue 592 VAL Chi-restraints excluded: chain D residue 595 THR Chi-restraints excluded: chain D residue 608 THR Chi-restraints excluded: chain D residue 685 LYS Chi-restraints excluded: chain D residue 702 LEU Chi-restraints excluded: chain D residue 706 THR Chi-restraints excluded: chain D residue 733 VAL Chi-restraints excluded: chain D residue 744 GLU Chi-restraints excluded: chain D residue 789 LEU Chi-restraints excluded: chain D residue 800 VAL Chi-restraints excluded: chain F residue 56 CYS Chi-restraints excluded: chain F residue 58 ASN Chi-restraints excluded: chain C residue 43 VAL Chi-restraints excluded: chain C residue 61 LYS Chi-restraints excluded: chain C residue 108 ILE Chi-restraints excluded: chain C residue 113 LEU Chi-restraints excluded: chain C residue 149 TYR Chi-restraints excluded: chain C residue 197 THR Chi-restraints excluded: chain H residue 35 VAL Chi-restraints excluded: chain H residue 37 ASP Chi-restraints excluded: chain H residue 170 VAL Chi-restraints excluded: chain H residue 172 LEU Chi-restraints excluded: chain H residue 179 VAL Chi-restraints excluded: chain H residue 181 ILE Chi-restraints excluded: chain H residue 197 LEU Chi-restraints excluded: chain H residue 225 LEU Chi-restraints excluded: chain H residue 226 THR Chi-restraints excluded: chain H residue 231 ILE Chi-restraints excluded: chain H residue 269 GLN Chi-restraints excluded: chain H residue 271 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 142 random chunks: chunk 116 optimal weight: 20.0000 chunk 128 optimal weight: 30.0000 chunk 3 optimal weight: 20.0000 chunk 118 optimal weight: 2.9990 chunk 28 optimal weight: 2.9990 chunk 133 optimal weight: 0.2980 chunk 111 optimal weight: 0.0370 chunk 141 optimal weight: 2.9990 chunk 42 optimal weight: 0.9980 chunk 39 optimal weight: 0.3980 chunk 124 optimal weight: 8.9990 overall best weight: 0.9460 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: D 257 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3616 r_free = 0.3616 target = 0.132007 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3234 r_free = 0.3234 target = 0.106062 restraints weight = 17435.913| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 42)----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.109435 restraints weight = 9805.022| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.3320 r_free = 0.3320 target = 0.111647 restraints weight = 6340.205| |-----------------------------------------------------------------------------| r_work (final): 0.3301 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3301 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3301 r_free = 0.3301 target_work(ls_wunit_k1) = 0.106 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3301 r_free = 0.3301 target_work(ls_wunit_k1) = 0.106 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 2 | |-----------------------------------------------------------------------------| r_final: 0.3301 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7548 moved from start: 0.3751 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 9522 Z= 0.258 Angle : 0.670 14.851 13079 Z= 0.340 Chirality : 0.046 0.183 1569 Planarity : 0.004 0.059 1758 Dihedral : 4.074 20.670 1519 Min Nonbonded Distance : 2.515 Molprobity Statistics. All-atom Clashscore : 10.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.62 % Favored : 94.38 % Rotamer: Outliers : 6.85 % Allowed : 36.59 % Favored : 56.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 2.90 % 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: -0.20 (0.22), residues: 1424 helix: -1.56 (0.80), residues: 44 sheet: 0.71 (0.21), residues: 602 loop : -0.72 (0.22), residues: 778 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP D 204 HIS 0.006 0.001 HIS D 504 PHE 0.036 0.003 PHE C 55 TYR 0.021 0.002 TYR D 436 ARG 0.006 0.001 ARG C 66 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 3135.71 seconds wall clock time: 56 minutes 55.22 seconds (3415.22 seconds total)