Starting phenix.real_space_refine on Mon Aug 25 08:39:12 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/8uhe_42278/08_2025/8uhe_42278.cif Found real_map, /net/cci-nas-00/data/ceres_data/8uhe_42278/08_2025/8uhe_42278.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.78 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/8uhe_42278/08_2025/8uhe_42278.map" default_real_map = "/net/cci-nas-00/data/ceres_data/8uhe_42278/08_2025/8uhe_42278.map" model { file = "/net/cci-nas-00/data/ceres_data/8uhe_42278/08_2025/8uhe_42278.cif" } default_model = "/net/cci-nas-00/data/ceres_data/8uhe_42278/08_2025/8uhe_42278.cif" } resolution = 2.78 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.004 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: 5 Type Number sf(0) Gaussians S 162 5.16 5 Cl 1 4.86 5 C 17061 2.51 5 N 4620 2.21 5 O 5204 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 88 residue(s): 0.03s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/chem_data/mon_lib" Total number of atoms: 27048 Number of models: 1 Model: "" Number of chains: 37 Chain: "A" Number of atoms: 1233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1233 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 6, 'TRANS': 149} Chain: "B" Number of atoms: 1222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1222 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "C" Number of atoms: 1300 Number of conformers: 1 Conformer: "" Number of residues, atoms: 164, 1300 Classifications: {'peptide': 164} Link IDs: {'PTRANS': 11, 'TRANS': 152} Chain: "D" Number of atoms: 1222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1222 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "E" Number of atoms: 1233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1233 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 6, 'TRANS': 149} Chain: "F" Number of atoms: 1214 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1214 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "G" Number of atoms: 1233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1233 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 6, 'TRANS': 149} Chain: "H" Number of atoms: 1222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1222 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "I" Number of atoms: 1246 Number of conformers: 1 Conformer: "" Number of residues, atoms: 158, 1246 Classifications: {'peptide': 158} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 7, 'TRANS': 150} Chain: "J" Number of atoms: 1311 Number of conformers: 1 Conformer: "" Number of residues, atoms: 167, 1311 Classifications: {'peptide': 167} Link IDs: {'PTRANS': 5, 'TRANS': 161} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "K" Number of atoms: 4727 Number of conformers: 1 Conformer: "" Number of residues, atoms: 593, 4727 Classifications: {'peptide': 593} Incomplete info: {'truncation_to_alanine': 2} Link IDs: {'PTRANS': 30, 'TRANS': 562} Chain breaks: 2 Unresolved non-hydrogen bonds: 10 Unresolved non-hydrogen angles: 13 Unresolved non-hydrogen dihedrals: 9 Planarities with less than four sites: {'GLN:plan1': 1, 'HIS:plan': 1} Unresolved non-hydrogen planarities: 9 Chain: "L" Number of atoms: 1207 Number of conformers: 1 Conformer: "" Number of residues, atoms: 159, 1207 Classifications: {'peptide': 159} Link IDs: {'PTRANS': 2, 'TRANS': 156} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "M" Number of atoms: 1233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1233 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 6, 'TRANS': 149} Chain: "N" Number of atoms: 1222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1222 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "O" Number of atoms: 1233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1233 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 6, 'TRANS': 149} Chain: "P" Number of atoms: 1222 Number of conformers: 1 Conformer: "" Number of residues, atoms: 161, 1222 Classifications: {'peptide': 161} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 158} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "Q" Number of atoms: 1233 Number of conformers: 1 Conformer: "" Number of residues, atoms: 156, 1233 Classifications: {'peptide': 156} Link IDs: {'PTRANS': 6, 'TRANS': 149} Chain: "R" Number of atoms: 1214 Number of conformers: 1 Conformer: "" Number of residues, atoms: 160, 1214 Classifications: {'peptide': 160} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 157} Unresolved non-hydrogen bonds: 1 Unresolved non-hydrogen angles: 2 Planarities with less than four sites: {'MEN:plan-2': 1} Unresolved non-hydrogen planarities: 1 Chain: "S" Number of atoms: 546 Number of conformers: 1 Conformer: "" Number of residues, atoms: 67, 546 Classifications: {'peptide': 67} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 64} Chain: "A" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "B" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "C" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'M1V': 1} Classifications: {'undetermined': 1} Chain: "D" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "E" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "F" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "G" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "H" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "I" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "J" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "K" Number of atoms: 44 Number of conformers: 1 Conformer: "" Number of residues, atoms: 2, 44 Unusual residues: {' CL': 1, 'M1V': 1} Classifications: {'undetermined': 2} Link IDs: {None: 1} Chain: "L" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "M" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "N" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "O" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "P" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "Q" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Chain: "R" Number of atoms: 43 Number of conformers: 1 Conformer: "" Number of residues, atoms: 1, 43 Unusual residues: {'CYC': 1} Classifications: {'undetermined': 1} Time building chain proxies: 5.39, per 1000 atoms: 0.20 Number of scatterers: 27048 At special positions: 0 Unit cell: (122.1, 123.75, 131.175, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 5 Type Number sf(0) Cl 1 17.00 S 162 16.00 O 5204 8.00 N 4620 7.00 C 17061 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=16, symmetry=0 Number of additional bonds: simple=16, symmetry=0 Coordination: Other bonds: Time building additional restraints: 2.09 Conformation dependent library (CDL) restraints added in 853.1 milliseconds Enol-peptide restraints added in 715.3 nanoseconds 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6284 Finding SS restraints... Secondary structure from input PDB file: 164 helices and 3 sheets defined 81.5% alpha, 0.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 0.59 Creating SS restraints... Processing helix chain 'A' and resid 2 through 12 Processing helix chain 'A' and resid 19 through 30 Processing helix chain 'A' and resid 32 through 46 Processing helix chain 'A' and resid 46 through 62 Processing helix chain 'A' and resid 71 through 96 Processing helix chain 'A' and resid 98 through 106 Processing helix chain 'A' and resid 108 through 116 Processing helix chain 'A' and resid 119 through 138 Processing helix chain 'A' and resid 139 through 157 removed outlier: 4.259A pdb=" N TYR A 149 " --> pdb=" O GLU A 145 " (cutoff:3.500A) Processing helix chain 'B' and resid 3 through 16 Processing helix chain 'B' and resid 20 through 47 removed outlier: 4.995A pdb=" N ASP B 35 " --> pdb=" O PHE B 31 " (cutoff:3.500A) removed outlier: 5.430A pdb=" N LEU B 36 " --> pdb=" O ARG B 32 " (cutoff:3.500A) Processing helix chain 'B' and resid 47 through 60 Processing helix chain 'B' and resid 63 through 67 Processing helix chain 'B' and resid 75 through 99 Processing helix chain 'B' and resid 101 through 108 Processing helix chain 'B' and resid 111 through 120 Processing helix chain 'B' and resid 122 through 142 Processing helix chain 'B' and resid 143 through 161 removed outlier: 3.806A pdb=" N TYR B 152 " --> pdb=" O GLU B 148 " (cutoff:3.500A) Processing helix chain 'C' and resid 3 through 14 removed outlier: 3.694A pdb=" N GLU C 14 " --> pdb=" O ASN C 10 " (cutoff:3.500A) Processing helix chain 'C' and resid 19 through 32 Processing helix chain 'C' and resid 32 through 62 Proline residue: C 48 - end of helix Processing helix chain 'C' and resid 71 through 96 removed outlier: 3.662A pdb=" N THR C 75 " --> pdb=" O SER C 71 " (cutoff:3.500A) Processing helix chain 'C' and resid 98 through 103 Processing helix chain 'C' and resid 108 through 117 Processing helix chain 'C' and resid 119 through 138 Processing helix chain 'C' and resid 142 through 156 removed outlier: 3.616A pdb=" N ILE C 146 " --> pdb=" O GLU C 142 " (cutoff:3.500A) Proline residue: C 148 - end of helix removed outlier: 3.824A pdb=" N GLU C 156 " --> pdb=" O GLN C 152 " (cutoff:3.500A) Processing helix chain 'D' and resid 3 through 14 Processing helix chain 'D' and resid 20 through 60 removed outlier: 4.601A pdb=" N ASP D 35 " --> pdb=" O PHE D 31 " (cutoff:3.500A) removed outlier: 5.470A pdb=" N LEU D 36 " --> pdb=" O ARG D 32 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N SER D 49 " --> pdb=" O SER D 45 " (cutoff:3.500A) removed outlier: 6.025A pdb=" N THR D 50 " --> pdb=" O ALA D 46 " (cutoff:3.500A) Processing helix chain 'D' and resid 75 through 99 Processing helix chain 'D' and resid 101 through 108 Processing helix chain 'D' and resid 108 through 120 removed outlier: 4.497A pdb=" N LYS D 113 " --> pdb=" O LEU D 109 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N GLU D 114 " --> pdb=" O ASN D 110 " (cutoff:3.500A) Processing helix chain 'D' and resid 122 through 142 Processing helix chain 'D' and resid 143 through 161 removed outlier: 4.152A pdb=" N TYR D 152 " --> pdb=" O GLU D 148 " (cutoff:3.500A) Processing helix chain 'E' and resid 3 through 14 removed outlier: 4.108A pdb=" N GLU E 14 " --> pdb=" O SER E 10 " (cutoff:3.500A) Processing helix chain 'E' and resid 21 through 32 Processing helix chain 'E' and resid 32 through 62 removed outlier: 5.873A pdb=" N GLU E 48 " --> pdb=" O ALA E 44 " (cutoff:3.500A) removed outlier: 6.130A pdb=" N ARG E 49 " --> pdb=" O ALA E 45 " (cutoff:3.500A) Processing helix chain 'E' and resid 65 through 69 removed outlier: 3.649A pdb=" N SER E 69 " --> pdb=" O PRO E 66 " (cutoff:3.500A) Processing helix chain 'E' and resid 71 through 96 Processing helix chain 'E' and resid 98 through 103 Processing helix chain 'E' and resid 108 through 116 Processing helix chain 'E' and resid 119 through 138 Processing helix chain 'E' and resid 139 through 157 removed outlier: 3.879A pdb=" N TYR E 149 " --> pdb=" O GLU E 145 " (cutoff:3.500A) Processing helix chain 'F' and resid 3 through 15 Processing helix chain 'F' and resid 20 through 47 removed outlier: 4.821A pdb=" N ASP F 35 " --> pdb=" O PHE F 31 " (cutoff:3.500A) removed outlier: 5.098A pdb=" N LEU F 36 " --> pdb=" O ARG F 32 " (cutoff:3.500A) Processing helix chain 'F' and resid 47 through 60 Processing helix chain 'F' and resid 74 through 99 Processing helix chain 'F' and resid 101 through 108 Processing helix chain 'F' and resid 111 through 120 Processing helix chain 'F' and resid 122 through 142 Processing helix chain 'F' and resid 143 through 161 removed outlier: 3.790A pdb=" N TYR F 152 " --> pdb=" O GLU F 148 " (cutoff:3.500A) Processing helix chain 'G' and resid 3 through 12 Processing helix chain 'G' and resid 19 through 62 removed outlier: 5.053A pdb=" N GLU G 34 " --> pdb=" O VAL G 30 " (cutoff:3.500A) removed outlier: 5.168A pdb=" N GLN G 35 " --> pdb=" O LYS G 31 " (cutoff:3.500A) removed outlier: 6.051A pdb=" N GLU G 48 " --> pdb=" O ALA G 44 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N ARG G 49 " --> pdb=" O ALA G 45 " (cutoff:3.500A) Processing helix chain 'G' and resid 65 through 69 removed outlier: 3.602A pdb=" N SER G 69 " --> pdb=" O PRO G 66 " (cutoff:3.500A) Processing helix chain 'G' and resid 71 through 96 Processing helix chain 'G' and resid 98 through 106 Processing helix chain 'G' and resid 108 through 116 Processing helix chain 'G' and resid 119 through 138 Processing helix chain 'G' and resid 139 through 157 removed outlier: 3.747A pdb=" N TYR G 149 " --> pdb=" O GLU G 145 " (cutoff:3.500A) Processing helix chain 'H' and resid 3 through 16 Processing helix chain 'H' and resid 20 through 60 removed outlier: 5.145A pdb=" N ASP H 35 " --> pdb=" O PHE H 31 " (cutoff:3.500A) removed outlier: 5.350A pdb=" N LEU H 36 " --> pdb=" O ARG H 32 " (cutoff:3.500A) removed outlier: 5.962A pdb=" N SER H 49 " --> pdb=" O SER H 45 " (cutoff:3.500A) removed outlier: 6.036A pdb=" N THR H 50 " --> pdb=" O ALA H 46 " (cutoff:3.500A) Processing helix chain 'H' and resid 75 through 99 Processing helix chain 'H' and resid 101 through 108 Processing helix chain 'H' and resid 111 through 120 Processing helix chain 'H' and resid 122 through 142 removed outlier: 3.711A pdb=" N MET H 140 " --> pdb=" O VAL H 136 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU H 141 " --> pdb=" O VAL H 137 " (cutoff:3.500A) removed outlier: 3.561A pdb=" N GLY H 142 " --> pdb=" O ASN H 138 " (cutoff:3.500A) Processing helix chain 'H' and resid 142 through 161 removed outlier: 4.434A pdb=" N TYR H 152 " --> pdb=" O GLU H 148 " (cutoff:3.500A) Processing helix chain 'I' and resid 3 through 14 Processing helix chain 'I' and resid 19 through 62 Proline residue: I 34 - end of helix removed outlier: 5.416A pdb=" N GLU I 48 " --> pdb=" O ASN I 44 " (cutoff:3.500A) removed outlier: 5.719A pdb=" N GLU I 49 " --> pdb=" O SER I 45 " (cutoff:3.500A) Processing helix chain 'I' and resid 71 through 96 Processing helix chain 'I' and resid 98 through 105 Processing helix chain 'I' and resid 108 through 116 Processing helix chain 'I' and resid 119 through 137 Processing helix chain 'I' and resid 139 through 156 Proline residue: I 148 - end of helix Processing helix chain 'J' and resid 3 through 16 Processing helix chain 'J' and resid 20 through 63 removed outlier: 4.485A pdb=" N ALA J 35 " --> pdb=" O PHE J 31 " (cutoff:3.500A) removed outlier: 4.771A pdb=" N ASN J 36 " --> pdb=" O ILE J 32 " (cutoff:3.500A) removed outlier: 6.379A pdb=" N ALA J 49 " --> pdb=" O SER J 45 " (cutoff:3.500A) removed outlier: 6.413A pdb=" N GLU J 50 " --> pdb=" O ALA J 46 " (cutoff:3.500A) Processing helix chain 'J' and resid 64 through 68 Processing helix chain 'J' and resid 75 through 100 Processing helix chain 'J' and resid 102 through 109 Processing helix chain 'J' and resid 112 through 120 Processing helix chain 'J' and resid 123 through 146 removed outlier: 3.684A pdb=" N THR J 127 " --> pdb=" O PRO J 123 " (cutoff:3.500A) Processing helix chain 'J' and resid 154 through 165 Processing helix chain 'K' and resid 19 through 31 removed outlier: 3.623A pdb=" N ALA K 23 " --> pdb=" O THR K 19 " (cutoff:3.500A) Processing helix chain 'K' and resid 36 through 63 removed outlier: 4.578A pdb=" N LEU K 51 " --> pdb=" O LEU K 47 " (cutoff:3.500A) removed outlier: 5.055A pdb=" N GLN K 52 " --> pdb=" O ARG K 48 " (cutoff:3.500A) Processing helix chain 'K' and resid 63 through 71 Processing helix chain 'K' and resid 153 through 158 Processing helix chain 'K' and resid 158 through 183 Processing helix chain 'K' and resid 185 through 193 Processing helix chain 'K' and resid 203 through 221 Processing helix chain 'K' and resid 228 through 244 Processing helix chain 'K' and resid 266 through 273 Processing helix chain 'K' and resid 286 through 302 Processing helix chain 'K' and resid 314 through 323 removed outlier: 3.717A pdb=" N GLY K 323 " --> pdb=" O SER K 319 " (cutoff:3.500A) Processing helix chain 'K' and resid 327 through 337 Processing helix chain 'K' and resid 338 through 346 Processing helix chain 'K' and resid 350 through 364 Processing helix chain 'K' and resid 369 through 394 removed outlier: 3.546A pdb=" N PHE K 373 " --> pdb=" O CYS K 369 " (cutoff:3.500A) removed outlier: 8.100A pdb=" N PHE K 385 " --> pdb=" O ALA K 381 " (cutoff:3.500A) removed outlier: 9.758A pdb=" N SER K 386 " --> pdb=" O ASP K 382 " (cutoff:3.500A) removed outlier: 4.272A pdb=" N ALA K 387 " --> pdb=" O GLN K 383 " (cutoff:3.500A) removed outlier: 3.622A pdb=" N LEU K 388 " --> pdb=" O GLY K 384 " (cutoff:3.500A) Processing helix chain 'K' and resid 395 through 402 Processing helix chain 'K' and resid 422 through 431 removed outlier: 3.717A pdb=" N LYS K 431 " --> pdb=" O LEU K 427 " (cutoff:3.500A) Processing helix chain 'K' and resid 433 through 437 Processing helix chain 'K' and resid 440 through 450 removed outlier: 3.540A pdb=" N THR K 444 " --> pdb=" O PRO K 440 " (cutoff:3.500A) removed outlier: 3.956A pdb=" N ARG K 450 " --> pdb=" O PHE K 446 " (cutoff:3.500A) Processing helix chain 'K' and resid 460 through 464 removed outlier: 3.629A pdb=" N ASN K 463 " --> pdb=" O GLY K 460 " (cutoff:3.500A) Processing helix chain 'K' and resid 541 through 554 Processing helix chain 'K' and resid 559 through 563 Processing helix chain 'K' and resid 564 through 573 Processing helix chain 'K' and resid 577 through 587 Processing helix chain 'K' and resid 588 through 596 Processing helix chain 'K' and resid 600 through 614 Processing helix chain 'K' and resid 619 through 633 Processing helix chain 'K' and resid 634 through 644 Processing helix chain 'K' and resid 645 through 652 Processing helix chain 'K' and resid 664 through 671 Processing helix chain 'L' and resid 3 through 16 Processing helix chain 'L' and resid 20 through 47 removed outlier: 4.661A pdb=" N ASP L 35 " --> pdb=" O PHE L 31 " (cutoff:3.500A) removed outlier: 5.846A pdb=" N LEU L 36 " --> pdb=" O ARG L 32 " (cutoff:3.500A) Processing helix chain 'L' and resid 47 through 60 Processing helix chain 'L' and resid 75 through 99 Processing helix chain 'L' and resid 101 through 108 Processing helix chain 'L' and resid 111 through 120 removed outlier: 3.513A pdb=" N THR L 115 " --> pdb=" O GLY L 111 " (cutoff:3.500A) Processing helix chain 'L' and resid 122 through 142 Processing helix chain 'L' and resid 142 through 160 removed outlier: 4.243A pdb=" N TYR L 152 " --> pdb=" O GLU L 148 " (cutoff:3.500A) Processing helix chain 'M' and resid 3 through 12 Processing helix chain 'M' and resid 19 through 46 removed outlier: 5.335A pdb=" N GLU M 34 " --> pdb=" O VAL M 30 " (cutoff:3.500A) removed outlier: 5.212A pdb=" N GLN M 35 " --> pdb=" O LYS M 31 " (cutoff:3.500A) Processing helix chain 'M' and resid 46 through 62 Processing helix chain 'M' and resid 65 through 69 removed outlier: 3.515A pdb=" N ASN M 68 " --> pdb=" O THR M 65 " (cutoff:3.500A) removed outlier: 3.602A pdb=" N SER M 69 " --> pdb=" O PRO M 66 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 65 through 69' Processing helix chain 'M' and resid 71 through 96 removed outlier: 3.528A pdb=" N THR M 75 " --> pdb=" O VAL M 71 " (cutoff:3.500A) Processing helix chain 'M' and resid 98 through 106 Processing helix chain 'M' and resid 108 through 116 Processing helix chain 'M' and resid 119 through 137 Processing helix chain 'M' and resid 139 through 157 removed outlier: 4.043A pdb=" N TYR M 149 " --> pdb=" O GLU M 145 " (cutoff:3.500A) Processing helix chain 'N' and resid 3 through 16 Processing helix chain 'N' and resid 20 through 47 removed outlier: 5.597A pdb=" N ASP N 35 " --> pdb=" O PHE N 31 " (cutoff:3.500A) removed outlier: 5.248A pdb=" N LEU N 36 " --> pdb=" O ARG N 32 " (cutoff:3.500A) Processing helix chain 'N' and resid 47 through 60 Processing helix chain 'N' and resid 75 through 99 Processing helix chain 'N' and resid 101 through 108 Processing helix chain 'N' and resid 111 through 120 Processing helix chain 'N' and resid 122 through 142 removed outlier: 3.845A pdb=" N MET N 140 " --> pdb=" O VAL N 136 " (cutoff:3.500A) removed outlier: 3.646A pdb=" N GLY N 142 " --> pdb=" O ASN N 138 " (cutoff:3.500A) Processing helix chain 'N' and resid 142 through 161 removed outlier: 3.842A pdb=" N TYR N 152 " --> pdb=" O GLU N 148 " (cutoff:3.500A) Processing helix chain 'O' and resid 3 through 12 Processing helix chain 'O' and resid 19 through 62 removed outlier: 5.048A pdb=" N GLU O 34 " --> pdb=" O VAL O 30 " (cutoff:3.500A) removed outlier: 5.120A pdb=" N GLN O 35 " --> pdb=" O LYS O 31 " (cutoff:3.500A) removed outlier: 5.816A pdb=" N GLU O 48 " --> pdb=" O ALA O 44 " (cutoff:3.500A) removed outlier: 5.960A pdb=" N ARG O 49 " --> pdb=" O ALA O 45 " (cutoff:3.500A) Processing helix chain 'O' and resid 71 through 96 Processing helix chain 'O' and resid 98 through 105 Processing helix chain 'O' and resid 108 through 116 Processing helix chain 'O' and resid 119 through 138 removed outlier: 3.767A pdb=" N ILE O 123 " --> pdb=" O PRO O 119 " (cutoff:3.500A) Processing helix chain 'O' and resid 139 through 157 removed outlier: 4.057A pdb=" N TYR O 149 " --> pdb=" O GLU O 145 " (cutoff:3.500A) Processing helix chain 'P' and resid 3 through 16 removed outlier: 3.577A pdb=" N GLN P 15 " --> pdb=" O THR P 11 " (cutoff:3.500A) Processing helix chain 'P' and resid 20 through 60 removed outlier: 5.145A pdb=" N ASP P 35 " --> pdb=" O PHE P 31 " (cutoff:3.500A) removed outlier: 5.253A pdb=" N LEU P 36 " --> pdb=" O ARG P 32 " (cutoff:3.500A) removed outlier: 5.888A pdb=" N SER P 49 " --> pdb=" O SER P 45 " (cutoff:3.500A) removed outlier: 5.936A pdb=" N THR P 50 " --> pdb=" O ALA P 46 " (cutoff:3.500A) Processing helix chain 'P' and resid 75 through 99 Processing helix chain 'P' and resid 101 through 108 Processing helix chain 'P' and resid 111 through 120 Processing helix chain 'P' and resid 122 through 142 Processing helix chain 'P' and resid 143 through 161 removed outlier: 4.111A pdb=" N TYR P 152 " --> pdb=" O GLU P 148 " (cutoff:3.500A) Processing helix chain 'Q' and resid 3 through 12 Processing helix chain 'Q' and resid 19 through 62 removed outlier: 5.137A pdb=" N GLU Q 34 " --> pdb=" O VAL Q 30 " (cutoff:3.500A) removed outlier: 5.517A pdb=" N GLN Q 35 " --> pdb=" O LYS Q 31 " (cutoff:3.500A) removed outlier: 5.695A pdb=" N GLU Q 48 " --> pdb=" O ALA Q 44 " (cutoff:3.500A) removed outlier: 5.838A pdb=" N ARG Q 49 " --> pdb=" O ALA Q 45 " (cutoff:3.500A) Processing helix chain 'Q' and resid 71 through 96 removed outlier: 3.583A pdb=" N THR Q 75 " --> pdb=" O VAL Q 71 " (cutoff:3.500A) Processing helix chain 'Q' and resid 98 through 105 Processing helix chain 'Q' and resid 108 through 116 Processing helix chain 'Q' and resid 119 through 138 removed outlier: 3.548A pdb=" N ILE Q 123 " --> pdb=" O PRO Q 119 " (cutoff:3.500A) Processing helix chain 'Q' and resid 139 through 157 removed outlier: 3.908A pdb=" N TYR Q 149 " --> pdb=" O GLU Q 145 " (cutoff:3.500A) Processing helix chain 'R' and resid 3 through 16 removed outlier: 3.770A pdb=" N GLN R 15 " --> pdb=" O THR R 11 " (cutoff:3.500A) Processing helix chain 'R' and resid 20 through 47 removed outlier: 5.776A pdb=" N ASP R 35 " --> pdb=" O PHE R 31 " (cutoff:3.500A) removed outlier: 5.589A pdb=" N LEU R 36 " --> pdb=" O ARG R 32 " (cutoff:3.500A) Processing helix chain 'R' and resid 47 through 60 Processing helix chain 'R' and resid 75 through 99 Processing helix chain 'R' and resid 101 through 108 Processing helix chain 'R' and resid 111 through 120 Processing helix chain 'R' and resid 122 through 161 removed outlier: 6.195A pdb=" N ALA R 143 " --> pdb=" O ASP R 139 " (cutoff:3.500A) removed outlier: 9.540A pdb=" N GLU R 144 " --> pdb=" O MET R 140 " (cutoff:3.500A) removed outlier: 3.880A pdb=" N ALA R 145 " --> pdb=" O LEU R 141 " (cutoff:3.500A) removed outlier: 4.806A pdb=" N GLU R 148 " --> pdb=" O GLU R 144 " (cutoff:3.500A) removed outlier: 3.638A pdb=" N VAL R 149 " --> pdb=" O ALA R 145 " (cutoff:3.500A) removed outlier: 4.037A pdb=" N TYR R 151 " --> pdb=" O LYS R 147 " (cutoff:3.500A) removed outlier: 3.730A pdb=" N TYR R 152 " --> pdb=" O GLU R 148 " (cutoff:3.500A) Processing helix chain 'S' and resid 33 through 46 removed outlier: 4.312A pdb=" N PHE S 37 " --> pdb=" O TYR S 33 " (cutoff:3.500A) removed outlier: 5.538A pdb=" N LYS S 38 " --> pdb=" O ASP S 34 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'K' and resid 251 through 253 Processing sheet with id=AA2, first strand: chain 'K' and resid 497 through 498 Processing sheet with id=AA3, first strand: chain 'S' and resid 26 through 32 removed outlier: 7.266A pdb=" N CYS S 9 " --> pdb=" O ILE S 50 " (cutoff:3.500A) removed outlier: 5.467A pdb=" N ILE S 50 " --> pdb=" O CYS S 9 " (cutoff:3.500A) 1998 hydrogen bonds defined for protein. 5952 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: 3.96 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: 1.07 - 1.23: 252 1.23 - 1.39: 10590 1.39 - 1.54: 16219 1.54 - 1.70: 205 1.70 - 1.86: 256 Bond restraints: 27522 Sorted by residual: bond pdb=" CG PRO Q 66 " pdb=" CD PRO Q 66 " ideal model delta sigma weight residual 1.503 1.141 0.362 3.40e-02 8.65e+02 1.13e+02 bond pdb=" CG1 ILE I 4 " pdb=" CD1 ILE I 4 " ideal model delta sigma weight residual 1.513 1.124 0.389 3.90e-02 6.57e+02 9.96e+01 bond pdb=" CD GLU L 29 " pdb=" OE1 GLU L 29 " ideal model delta sigma weight residual 1.249 1.072 0.177 1.90e-02 2.77e+03 8.69e+01 bond pdb=" CG1 ILE M 25 " pdb=" CD1 ILE M 25 " ideal model delta sigma weight residual 1.513 1.163 0.350 3.90e-02 6.57e+02 8.04e+01 bond pdb=" CD GLU L 144 " pdb=" OE2 GLU L 144 " ideal model delta sigma weight residual 1.249 1.088 0.161 1.90e-02 2.77e+03 7.18e+01 ... (remaining 27517 not shown) Histogram of bond angle deviations from ideal: 0.00 - 4.91: 36965 4.91 - 9.82: 284 9.82 - 14.73: 27 14.73 - 19.63: 20 19.63 - 24.54: 2 Bond angle restraints: 37298 Sorted by residual: angle pdb=" CA PRO Q 66 " pdb=" N PRO Q 66 " pdb=" CD PRO Q 66 " ideal model delta sigma weight residual 112.00 93.51 18.49 1.40e+00 5.10e-01 1.75e+02 angle pdb=" N SER C 163 " pdb=" CA SER C 163 " pdb=" C SER C 163 " ideal model delta sigma weight residual 109.96 125.85 -15.89 1.49e+00 4.50e-01 1.14e+02 angle pdb=" N PRO Q 66 " pdb=" CD PRO Q 66 " pdb=" CG PRO Q 66 " ideal model delta sigma weight residual 103.20 88.11 15.09 1.50e+00 4.44e-01 1.01e+02 angle pdb=" CA LEU C 157 " pdb=" C LEU C 157 " pdb=" O LEU C 157 " ideal model delta sigma weight residual 119.51 129.65 -10.14 1.04e+00 9.25e-01 9.51e+01 angle pdb=" CA PRO C 63 " pdb=" N PRO C 63 " pdb=" CD PRO C 63 " ideal model delta sigma weight residual 112.00 101.17 10.83 1.40e+00 5.10e-01 5.99e+01 ... (remaining 37293 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 22.02: 14862 22.02 - 44.04: 1679 44.04 - 66.05: 355 66.05 - 88.07: 90 88.07 - 110.09: 12 Dihedral angle restraints: 16998 sinusoidal: 7201 harmonic: 9797 Sorted by residual: dihedral pdb=" CA MET K 694 " pdb=" C MET K 694 " pdb=" N ARG K 695 " pdb=" CA ARG K 695 " ideal model delta harmonic sigma weight residual -180.00 -146.72 -33.28 0 5.00e+00 4.00e-02 4.43e+01 dihedral pdb=" CA THR B 74 " pdb=" C THR B 74 " pdb=" N CYS B 75 " pdb=" CA CYS B 75 " ideal model delta harmonic sigma weight residual -180.00 -155.68 -24.32 0 5.00e+00 4.00e-02 2.37e+01 dihedral pdb=" CA ARG L 32 " pdb=" C ARG L 32 " pdb=" N SER L 33 " pdb=" CA SER L 33 " ideal model delta harmonic sigma weight residual 180.00 156.47 23.53 0 5.00e+00 4.00e-02 2.21e+01 ... (remaining 16995 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.204: 4052 0.204 - 0.408: 41 0.408 - 0.612: 2 0.612 - 0.816: 0 0.816 - 1.020: 1 Chirality restraints: 4096 Sorted by residual: chirality pdb=" CG LEU L 36 " pdb=" CB LEU L 36 " pdb=" CD1 LEU L 36 " pdb=" CD2 LEU L 36 " both_signs ideal model delta sigma weight residual False -2.59 -1.57 -1.02 2.00e-01 2.50e+01 2.60e+01 chirality pdb=" CA ARG C 159 " pdb=" N ARG C 159 " pdb=" C ARG C 159 " pdb=" CB ARG C 159 " both_signs ideal model delta sigma weight residual False 2.51 2.03 0.48 2.00e-01 2.50e+01 5.71e+00 chirality pdb=" CB THR F 55 " pdb=" CA THR F 55 " pdb=" OG1 THR F 55 " pdb=" CG2 THR F 55 " both_signs ideal model delta sigma weight residual False 2.55 2.11 0.44 2.00e-01 2.50e+01 4.89e+00 ... (remaining 4093 not shown) Planarity restraints: 4812 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C1A M1V K 801 " 0.109 2.00e-02 2.50e+03 2.88e-01 1.87e+03 pdb=" C2A M1V K 801 " -0.095 2.00e-02 2.50e+03 pdb=" C3A M1V K 801 " 0.105 2.00e-02 2.50e+03 pdb=" C4A M1V K 801 " -0.057 2.00e-02 2.50e+03 pdb=" CAA M1V K 801 " 0.464 2.00e-02 2.50e+03 pdb=" CHA M1V K 801 " -0.449 2.00e-02 2.50e+03 pdb=" CMA M1V K 801 " -0.463 2.00e-02 2.50e+03 pdb=" NA M1V K 801 " 0.249 2.00e-02 2.50e+03 pdb=" OA M1V K 801 " 0.138 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1C M1V C 201 " -0.007 2.00e-02 2.50e+03 2.39e-01 1.29e+03 pdb=" C2C M1V C 201 " 0.108 2.00e-02 2.50e+03 pdb=" C3C M1V C 201 " -0.012 2.00e-02 2.50e+03 pdb=" C4C M1V C 201 " 0.101 2.00e-02 2.50e+03 pdb=" CAC M1V C 201 " 0.251 2.00e-02 2.50e+03 pdb=" CHB M1V C 201 " -0.453 2.00e-02 2.50e+03 pdb=" CHC M1V C 201 " -0.079 2.00e-02 2.50e+03 pdb=" CMC M1V C 201 " -0.281 2.00e-02 2.50e+03 pdb=" NC M1V C 201 " 0.373 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" C1C M1V K 801 " -0.011 2.00e-02 2.50e+03 2.02e-01 9.22e+02 pdb=" C2C M1V K 801 " -0.057 2.00e-02 2.50e+03 pdb=" C3C M1V K 801 " 0.014 2.00e-02 2.50e+03 pdb=" C4C M1V K 801 " -0.077 2.00e-02 2.50e+03 pdb=" CAC M1V K 801 " -0.169 2.00e-02 2.50e+03 pdb=" CHB M1V K 801 " 0.367 2.00e-02 2.50e+03 pdb=" CHC M1V K 801 " 0.141 2.00e-02 2.50e+03 pdb=" CMC M1V K 801 " 0.174 2.00e-02 2.50e+03 pdb=" NC M1V K 801 " -0.382 2.00e-02 2.50e+03 ... (remaining 4809 not shown) Histogram of nonbonded interaction distances: 2.10 - 2.66: 599 2.66 - 3.22: 26163 3.22 - 3.78: 49070 3.78 - 4.34: 63469 4.34 - 4.90: 102295 Nonbonded interactions: 241596 Sorted by model distance: nonbonded pdb=" OG SER E 139 " pdb=" OD1 ASP E 142 " model vdw 2.105 3.040 nonbonded pdb=" OG SER M 2 " pdb=" OD2 ASP N 3 " model vdw 2.142 3.040 nonbonded pdb=" O ILE P 51 " pdb=" OG1 THR P 55 " model vdw 2.147 3.040 nonbonded pdb=" O SER K 268 " pdb=" OG SER K 272 " model vdw 2.167 3.040 nonbonded pdb=" OH TYR A 91 " pdb=" O LYS B 17 " model vdw 2.185 3.040 ... (remaining 241591 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'E' selection = chain 'G' selection = chain 'M' selection = chain 'O' selection = chain 'Q' } ncs_group { reference = (chain 'B' and (resid 2 through 160 or resid 201)) selection = (chain 'D' and (resid 2 through 160 or resid 201)) selection = (chain 'F' and (resid 2 through 160 or resid 201)) selection = (chain 'H' and (resid 2 through 160 or resid 201)) selection = chain 'L' selection = (chain 'N' and (resid 2 through 160 or resid 201)) selection = (chain 'P' and (resid 2 through 160 or resid 201)) selection = (chain 'R' and (resid 2 through 160 or resid 201)) } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 0.960 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: 0.020 Extract box with map and model: 0.360 Check model and map are aligned: 0.080 Set scattering table: 0.070 Process input model: 20.970 Find NCS groups from input model: 0.670 Set up NCS constraints: 0.070 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:5.940 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 29.140 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.5918 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 : 0.010 0.389 27538 Z= 0.452 Angle : 1.170 24.543 37298 Z= 0.585 Chirality : 0.061 1.020 4096 Planarity : 0.013 0.288 4812 Dihedral : 19.110 110.088 10714 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 12.82 Ramachandran Plot: Outliers : 0.21 % Allowed : 2.88 % Favored : 96.91 % Rotamer: Outliers : 4.23 % Allowed : 29.75 % Favored : 66.02 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: -0.61 (0.13), residues: 3300 helix: 0.09 (0.09), residues: 2599 sheet: 1.58 (1.47), residues: 17 loop : -2.03 (0.22), residues: 684 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.045 0.001 ARG J 17 TYR 0.059 0.004 TYR K 626 PHE 0.042 0.003 PHE P 88 TRP 0.039 0.002 TRP C 84 HIS 0.015 0.002 HIS N 155 Details of bonding type rmsd covalent geometry : bond 0.01042 (27522) covalent geometry : angle 1.17039 (37298) hydrogen bonds : bond 0.11602 ( 1998) hydrogen bonds : angle 6.15572 ( 5952) Misc. bond : bond 0.04796 ( 16) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 676 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 118 poor density : 558 time to evaluate : 0.706 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 26 PHE cc_start: 0.5069 (t80) cc_final: 0.4620 (m-80) REVERT: A 110 LYS cc_start: 0.6989 (mmmm) cc_final: 0.6701 (mmmt) REVERT: B 8 LEU cc_start: 0.6634 (mt) cc_final: 0.6368 (mp) REVERT: B 17 LYS cc_start: 0.5863 (pttp) cc_final: 0.5605 (pttp) REVERT: B 119 LEU cc_start: 0.6517 (OUTLIER) cc_final: 0.6246 (mp) REVERT: C 82 MET cc_start: 0.4292 (mmt) cc_final: 0.3140 (mmt) REVERT: E 38 ARG cc_start: 0.5892 (ttp-170) cc_final: 0.5600 (ttp80) REVERT: E 111 GLU cc_start: 0.6635 (pm20) cc_final: 0.6164 (tm-30) REVERT: E 152 LEU cc_start: 0.6417 (OUTLIER) cc_final: 0.5551 (mm) REVERT: I 89 ILE cc_start: 0.7240 (mt) cc_final: 0.6914 (tt) REVERT: J 3 ASP cc_start: 0.3055 (OUTLIER) cc_final: 0.2850 (p0) REVERT: J 39 LYS cc_start: 0.7209 (mtmt) cc_final: 0.6949 (mtmm) REVERT: J 153 ILE cc_start: 0.6039 (OUTLIER) cc_final: 0.5623 (tp) REVERT: K 547 LEU cc_start: 0.7788 (mt) cc_final: 0.7462 (mt) REVERT: K 694 MET cc_start: 0.5005 (OUTLIER) cc_final: 0.4085 (tmm) REVERT: N 17 LYS cc_start: 0.6323 (ptpp) cc_final: 0.6005 (ptmm) REVERT: O 133 GLU cc_start: 0.3605 (OUTLIER) cc_final: 0.3273 (mp0) REVERT: P 85 MET cc_start: 0.6612 (mmp) cc_final: 0.6169 (mtt) REVERT: Q 35 GLN cc_start: 0.6509 (tt0) cc_final: 0.5912 (tp-100) REVERT: Q 98 GLU cc_start: 0.5366 (pp20) cc_final: 0.5142 (pp20) REVERT: Q 103 ASP cc_start: 0.6604 (m-30) cc_final: 0.6380 (m-30) outliers start: 118 outliers final: 65 residues processed: 644 average time/residue: 0.6316 time to fit residues: 466.9023 Evaluate side-chains 588 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 517 time to evaluate : 0.976 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 77 SER Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain B residue 33 SER Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 119 LEU Chi-restraints excluded: chain C residue 44 GLU Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain D residue 6 THR Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 24 LEU Chi-restraints excluded: chain D residue 63 THR Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 123 ILE Chi-restraints excluded: chain E residue 146 VAL Chi-restraints excluded: chain E residue 152 LEU Chi-restraints excluded: chain F residue 13 ASP Chi-restraints excluded: chain F residue 63 THR Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 97 LEU Chi-restraints excluded: chain F residue 102 SER Chi-restraints excluded: chain F residue 115 THR Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 65 THR Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 127 MET Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 156 SER Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 33 SER Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 50 THR Chi-restraints excluded: chain H residue 76 ARG Chi-restraints excluded: chain I residue 40 VAL Chi-restraints excluded: chain I residue 157 LEU Chi-restraints excluded: chain I residue 158 MET Chi-restraints excluded: chain J residue 3 ASP Chi-restraints excluded: chain J residue 24 ILE Chi-restraints excluded: chain J residue 29 SER Chi-restraints excluded: chain J residue 97 LEU Chi-restraints excluded: chain J residue 150 THR Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain K residue 258 LYS Chi-restraints excluded: chain K residue 272 SER Chi-restraints excluded: chain K residue 580 GLU Chi-restraints excluded: chain K residue 655 ASN Chi-restraints excluded: chain K residue 694 MET Chi-restraints excluded: chain L residue 19 LEU Chi-restraints excluded: chain L residue 44 ILE Chi-restraints excluded: chain L residue 118 SER Chi-restraints excluded: chain L residue 141 LEU Chi-restraints excluded: chain M residue 55 SER Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 113 LYS Chi-restraints excluded: chain O residue 55 SER Chi-restraints excluded: chain O residue 109 ILE Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain O residue 152 LEU Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 43 THR Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain Q residue 89 ILE Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 110 ASN Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 64 THR Chi-restraints excluded: chain S residue 66 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 329 random chunks: chunk 197 optimal weight: 0.9980 chunk 215 optimal weight: 3.9990 chunk 20 optimal weight: 0.7980 chunk 132 optimal weight: 0.9990 chunk 261 optimal weight: 0.9980 chunk 248 optimal weight: 0.9990 chunk 207 optimal weight: 0.6980 chunk 155 optimal weight: 0.6980 chunk 244 optimal weight: 4.9990 chunk 183 optimal weight: 0.9990 chunk 298 optimal weight: 0.2980 overall best weight: 0.6980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 53 ASN A 79 GLN ** A 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 47 ASN B 117 ASN C 79 GLN E 35 GLN ** E 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 117 ASN G 27 GLN G 122 ASN H 117 ASN I 6 GLN I 44 ASN I 46 ASN I 68 ASN I 71 ASN K 29 HIS K 37 HIS K 63 HIS K 261 GLN K 396 GLN K 426 GLN K 441 GLN K 469 GLN K 476 HIS K 484 GLN L 2 GLN L 10 ASN L 117 ASN M 52 GLN M 53 ASN M 79 GLN ** M 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN O 115 ASN P 110 ASN Q 53 ASN Q 79 GLN Q 82 GLN ** R 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 117 ASN R 138 ASN S 63 ASN Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4574 r_free = 0.4574 target = 0.228925 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 52)----------------| | r_work = 0.4376 r_free = 0.4376 target = 0.209021 restraints weight = 31609.594| |-----------------------------------------------------------------------------| r_work (start): 0.4379 rms_B_bonded: 1.57 r_work: 0.4271 rms_B_bonded: 2.47 restraints_weight: 0.5000 r_work: 0.4122 rms_B_bonded: 4.43 restraints_weight: 0.2500 r_work (final): 0.4122 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6156 moved from start: 0.1761 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.046 27538 Z= 0.141 Angle : 0.696 10.135 37298 Z= 0.341 Chirality : 0.041 0.195 4096 Planarity : 0.005 0.070 4812 Dihedral : 10.159 103.777 4652 Min Nonbonded Distance : 2.414 Molprobity Statistics. All-atom Clashscore : 13.58 Ramachandran Plot: Outliers : 0.12 % Allowed : 3.06 % Favored : 96.82 % Rotamer: Outliers : 5.88 % Allowed : 25.05 % Favored : 69.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.56 (0.14), residues: 3300 helix: 0.98 (0.10), residues: 2616 sheet: 2.01 (1.38), residues: 15 loop : -1.97 (0.23), residues: 669 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG K 253 TYR 0.027 0.002 TYR L 151 PHE 0.026 0.001 PHE P 88 TRP 0.008 0.001 TRP A 59 HIS 0.014 0.001 HIS K 29 Details of bonding type rmsd covalent geometry : bond 0.00306 (27522) covalent geometry : angle 0.69649 (37298) hydrogen bonds : bond 0.04013 ( 1998) hydrogen bonds : angle 4.80836 ( 5952) Misc. bond : bond 0.00033 ( 16) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 739 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 164 poor density : 575 time to evaluate : 0.761 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 22 GLU cc_start: 0.5407 (mp0) cc_final: 0.4913 (mp0) REVERT: A 110 LYS cc_start: 0.7291 (mmmm) cc_final: 0.6964 (mmmt) REVERT: A 121 ARG cc_start: 0.4481 (mpt180) cc_final: 0.4281 (mmt-90) REVERT: A 152 LEU cc_start: 0.6327 (OUTLIER) cc_final: 0.5977 (mm) REVERT: B 17 LYS cc_start: 0.6212 (pttp) cc_final: 0.5962 (pttp) REVERT: B 85 MET cc_start: 0.4111 (mmm) cc_final: 0.3648 (mmt) REVERT: C 25 MET cc_start: 0.6296 (OUTLIER) cc_final: 0.6081 (mpt) REVERT: C 53 ARG cc_start: 0.6125 (OUTLIER) cc_final: 0.5533 (mtm-85) REVERT: C 82 MET cc_start: 0.4193 (OUTLIER) cc_final: 0.2877 (mmt) REVERT: C 98 ASP cc_start: 0.6010 (p0) cc_final: 0.5771 (p0) REVERT: C 146 ILE cc_start: 0.6991 (OUTLIER) cc_final: 0.6074 (pp) REVERT: D 6 THR cc_start: 0.6785 (m) cc_final: 0.6581 (m) REVERT: D 87 PHE cc_start: 0.7425 (m-80) cc_final: 0.7182 (m-80) REVERT: D 131 GLN cc_start: 0.6723 (pt0) cc_final: 0.6427 (pt0) REVERT: F 100 ASP cc_start: 0.6522 (OUTLIER) cc_final: 0.6295 (t0) REVERT: G 98 GLU cc_start: 0.6272 (pm20) cc_final: 0.5617 (pm20) REVERT: H 54 LYS cc_start: 0.7058 (mmtt) cc_final: 0.6854 (ttmm) REVERT: H 140 MET cc_start: 0.4955 (pmm) cc_final: 0.4450 (pp-130) REVERT: I 13 ARG cc_start: 0.6759 (mtp180) cc_final: 0.6340 (mtt180) REVERT: J 29 SER cc_start: 0.7997 (t) cc_final: 0.7649 (p) REVERT: J 39 LYS cc_start: 0.7396 (mtmt) cc_final: 0.7001 (mtmm) REVERT: J 65 GLU cc_start: 0.5542 (tm-30) cc_final: 0.5232 (tm-30) REVERT: J 83 LEU cc_start: 0.7999 (mp) cc_final: 0.7729 (mm) REVERT: J 141 ARG cc_start: 0.6514 (ptm160) cc_final: 0.6312 (ptp-170) REVERT: K 281 MET cc_start: 0.6919 (OUTLIER) cc_final: 0.6601 (ttp) REVERT: K 426 GLN cc_start: 0.7232 (OUTLIER) cc_final: 0.6795 (tt0) REVERT: K 463 ASN cc_start: 0.7345 (t0) cc_final: 0.6948 (t0) REVERT: K 543 GLU cc_start: 0.6065 (OUTLIER) cc_final: 0.5763 (mm-30) REVERT: K 626 TYR cc_start: 0.5697 (m-80) cc_final: 0.5237 (m-80) REVERT: K 660 GLU cc_start: 0.6697 (tt0) cc_final: 0.6425 (tt0) REVERT: K 691 GLU cc_start: 0.6402 (OUTLIER) cc_final: 0.6186 (pp20) REVERT: K 694 MET cc_start: 0.5172 (OUTLIER) cc_final: 0.4444 (mmm) REVERT: K 695 ARG cc_start: 0.4634 (OUTLIER) cc_final: 0.4336 (mtp180) REVERT: L 85 MET cc_start: 0.4913 (mmp) cc_final: 0.4497 (mpm) REVERT: L 107 ARG cc_start: 0.5738 (tpp-160) cc_final: 0.5457 (ttm-80) REVERT: M 73 ARG cc_start: 0.6676 (tmm160) cc_final: 0.6466 (ttp-110) REVERT: M 110 LYS cc_start: 0.6290 (mmmt) cc_final: 0.5963 (mmmt) REVERT: N 1 MET cc_start: 0.4679 (OUTLIER) cc_final: 0.4133 (tmt) REVERT: O 29 PHE cc_start: 0.6129 (t80) cc_final: 0.5797 (t80) REVERT: O 57 LYS cc_start: 0.4843 (ptmt) cc_final: 0.4439 (ptpt) REVERT: O 133 GLU cc_start: 0.3913 (OUTLIER) cc_final: 0.3590 (mp0) REVERT: P 42 MET cc_start: 0.5256 (mtt) cc_final: 0.4865 (mtm) REVERT: P 85 MET cc_start: 0.6477 (mmp) cc_final: 0.5807 (mtp) REVERT: P 135 GLU cc_start: 0.6950 (OUTLIER) cc_final: 0.6598 (mp0) REVERT: Q 35 GLN cc_start: 0.6447 (tt0) cc_final: 0.5848 (tp-100) REVERT: Q 98 GLU cc_start: 0.5283 (pp20) cc_final: 0.4876 (pp20) outliers start: 164 outliers final: 56 residues processed: 673 average time/residue: 0.6366 time to fit residues: 493.0529 Evaluate side-chains 588 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 71 poor density : 517 time to evaluate : 0.854 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 152 LEU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain B residue 13 ASP Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain C residue 25 MET Chi-restraints excluded: chain C residue 53 ARG Chi-restraints excluded: chain C residue 82 MET Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain D residue 24 LEU Chi-restraints excluded: chain D residue 45 SER Chi-restraints excluded: chain D residue 56 VAL Chi-restraints excluded: chain D residue 58 LYS Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 112 MET Chi-restraints excluded: chain E residue 121 ARG Chi-restraints excluded: chain E residue 152 LEU Chi-restraints excluded: chain F residue 13 ASP Chi-restraints excluded: chain F residue 63 THR Chi-restraints excluded: chain F residue 66 THR Chi-restraints excluded: chain F residue 100 ASP Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 106 THR Chi-restraints excluded: chain G residue 153 ILE Chi-restraints excluded: chain H residue 8 LEU Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 65 ILE Chi-restraints excluded: chain H residue 76 ARG Chi-restraints excluded: chain I residue 18 LEU Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain K residue 152 ILE Chi-restraints excluded: chain K residue 276 ILE Chi-restraints excluded: chain K residue 281 MET Chi-restraints excluded: chain K residue 426 GLN Chi-restraints excluded: chain K residue 542 VAL Chi-restraints excluded: chain K residue 543 GLU Chi-restraints excluded: chain K residue 691 GLU Chi-restraints excluded: chain K residue 694 MET Chi-restraints excluded: chain K residue 695 ARG Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 44 ILE Chi-restraints excluded: chain L residue 65 ILE Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 LYS Chi-restraints excluded: chain M residue 152 LEU Chi-restraints excluded: chain N residue 1 MET Chi-restraints excluded: chain N residue 8 LEU Chi-restraints excluded: chain N residue 72 MET Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 135 GLU Chi-restraints excluded: chain Q residue 21 LYS Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 123 ILE Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain R residue 8 LEU Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 64 THR Chi-restraints excluded: chain S residue 66 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 329 random chunks: chunk 49 optimal weight: 8.9990 chunk 118 optimal weight: 5.9990 chunk 3 optimal weight: 0.9990 chunk 152 optimal weight: 3.9990 chunk 66 optimal weight: 3.9990 chunk 214 optimal weight: 1.9990 chunk 183 optimal weight: 5.9990 chunk 55 optimal weight: 0.9980 chunk 31 optimal weight: 5.9990 chunk 200 optimal weight: 0.9980 chunk 81 optimal weight: 1.9990 overall best weight: 1.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 27 GLN A 122 ASN B 117 ASN C 6 GLN C 10 ASN ** E 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 117 ASN G 79 GLN H 110 ASN H 117 ASN I 71 ASN I 73 GLN K 29 HIS K 426 GLN K 451 GLN K 469 GLN K 476 HIS K 564 HIS L 47 ASN L 117 ASN M 52 GLN M 122 ASN N 10 ASN N 110 ASN O 53 ASN P 28 GLN ** Q 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 131 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 ASN Total number of N/Q/H flips: 26 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4554 r_free = 0.4554 target = 0.226735 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.4356 r_free = 0.4356 target = 0.206878 restraints weight = 31276.925| |-----------------------------------------------------------------------------| r_work (start): 0.4360 rms_B_bonded: 1.55 r_work: 0.4247 rms_B_bonded: 2.46 restraints_weight: 0.5000 r_work: 0.4090 rms_B_bonded: 4.49 restraints_weight: 0.2500 r_work (final): 0.4090 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6215 moved from start: 0.2198 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 27538 Z= 0.162 Angle : 0.714 10.664 37298 Z= 0.349 Chirality : 0.042 0.181 4096 Planarity : 0.005 0.063 4812 Dihedral : 9.664 100.852 4574 Min Nonbonded Distance : 2.441 Molprobity Statistics. All-atom Clashscore : 15.11 Ramachandran Plot: Outliers : 0.18 % Allowed : 3.24 % Favored : 96.58 % Rotamer: Outliers : 7.06 % Allowed : 24.80 % Favored : 68.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.79 (0.14), residues: 3300 helix: 1.17 (0.10), residues: 2611 sheet: -0.28 (1.26), residues: 19 loop : -1.93 (0.23), residues: 670 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.001 ARG A 16 TYR 0.029 0.002 TYR H 152 PHE 0.017 0.002 PHE P 88 TRP 0.007 0.001 TRP O 59 HIS 0.013 0.001 HIS K 29 Details of bonding type rmsd covalent geometry : bond 0.00362 (27522) covalent geometry : angle 0.71429 (37298) hydrogen bonds : bond 0.04026 ( 1998) hydrogen bonds : angle 4.79961 ( 5952) Misc. bond : bond 0.00051 ( 16) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 753 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 197 poor density : 556 time to evaluate : 1.037 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 GLU cc_start: 0.5580 (mp0) cc_final: 0.5116 (mp0) REVERT: A 110 LYS cc_start: 0.7382 (mmmm) cc_final: 0.7029 (mmmt) REVERT: A 121 ARG cc_start: 0.4541 (mpt180) cc_final: 0.4207 (mmt-90) REVERT: B 17 LYS cc_start: 0.6305 (pttp) cc_final: 0.6023 (pttp) REVERT: B 77 ARG cc_start: 0.7722 (mtm-85) cc_final: 0.7485 (mtp180) REVERT: B 85 MET cc_start: 0.4188 (mmm) cc_final: 0.3753 (mmt) REVERT: C 53 ARG cc_start: 0.6191 (OUTLIER) cc_final: 0.5582 (mtm-85) REVERT: C 79 GLN cc_start: 0.6511 (OUTLIER) cc_final: 0.6283 (mp10) REVERT: C 130 LEU cc_start: 0.7391 (OUTLIER) cc_final: 0.7160 (mp) REVERT: C 146 ILE cc_start: 0.6963 (OUTLIER) cc_final: 0.6068 (pp) REVERT: D 32 ARG cc_start: 0.5922 (mpt-90) cc_final: 0.5597 (mtt-85) REVERT: E 38 ARG cc_start: 0.6072 (ttp-170) cc_final: 0.5652 (ttp80) REVERT: E 93 ILE cc_start: 0.7085 (OUTLIER) cc_final: 0.6412 (mt) REVERT: F 100 ASP cc_start: 0.6532 (OUTLIER) cc_final: 0.6287 (t0) REVERT: G 73 ARG cc_start: 0.5826 (tmm-80) cc_final: 0.5517 (ppp80) REVERT: G 98 GLU cc_start: 0.6474 (pm20) cc_final: 0.5748 (pm20) REVERT: G 106 THR cc_start: 0.6798 (OUTLIER) cc_final: 0.6498 (m) REVERT: G 127 MET cc_start: 0.6991 (tpp) cc_final: 0.6464 (mpt) REVERT: H 54 LYS cc_start: 0.7142 (mmtt) cc_final: 0.6874 (ttmm) REVERT: H 100 ASP cc_start: 0.5957 (t70) cc_final: 0.5711 (t70) REVERT: I 13 ARG cc_start: 0.6852 (mtp180) cc_final: 0.6369 (mtt180) REVERT: J 21 ARG cc_start: 0.1970 (OUTLIER) cc_final: 0.0999 (tpt170) REVERT: J 29 SER cc_start: 0.7978 (t) cc_final: 0.7686 (p) REVERT: J 39 LYS cc_start: 0.7381 (mtmt) cc_final: 0.7129 (mtmm) REVERT: J 53 ARG cc_start: 0.5871 (mpt180) cc_final: 0.5663 (mpt180) REVERT: J 65 GLU cc_start: 0.5611 (tm-30) cc_final: 0.5326 (tm-30) REVERT: K 166 MET cc_start: 0.5800 (mmp) cc_final: 0.5444 (mmm) REVERT: K 388 LEU cc_start: 0.7814 (tp) cc_final: 0.7569 (tp) REVERT: K 463 ASN cc_start: 0.7311 (t0) cc_final: 0.6931 (t0) REVERT: K 543 GLU cc_start: 0.6164 (OUTLIER) cc_final: 0.5877 (mm-30) REVERT: K 622 GLU cc_start: 0.6575 (mt-10) cc_final: 0.6078 (mt-10) REVERT: K 626 TYR cc_start: 0.5776 (m-80) cc_final: 0.5171 (m-80) REVERT: K 691 GLU cc_start: 0.6289 (OUTLIER) cc_final: 0.6001 (pp20) REVERT: K 694 MET cc_start: 0.5146 (OUTLIER) cc_final: 0.4730 (mmm) REVERT: K 695 ARG cc_start: 0.4416 (OUTLIER) cc_final: 0.3093 (mtp180) REVERT: L 96 MET cc_start: 0.6861 (OUTLIER) cc_final: 0.6483 (ttm) REVERT: M 98 GLU cc_start: 0.6080 (OUTLIER) cc_final: 0.5495 (pm20) REVERT: M 110 LYS cc_start: 0.6525 (mmmt) cc_final: 0.6198 (mmmt) REVERT: N 8 LEU cc_start: 0.6575 (mt) cc_final: 0.6323 (mp) REVERT: O 29 PHE cc_start: 0.6294 (t80) cc_final: 0.5877 (t80) REVERT: O 133 GLU cc_start: 0.4094 (OUTLIER) cc_final: 0.3867 (mp0) REVERT: P 1 MET cc_start: 0.4427 (OUTLIER) cc_final: 0.3024 (tmt) REVERT: P 85 MET cc_start: 0.6603 (mmp) cc_final: 0.5904 (mtp) REVERT: Q 35 GLN cc_start: 0.6571 (tt0) cc_final: 0.5890 (tp-100) REVERT: Q 103 ASP cc_start: 0.6796 (m-30) cc_final: 0.6492 (m-30) REVERT: Q 125 GLU cc_start: 0.5670 (OUTLIER) cc_final: 0.4838 (tp30) REVERT: R 97 LEU cc_start: 0.8057 (OUTLIER) cc_final: 0.7543 (tp) outliers start: 197 outliers final: 77 residues processed: 681 average time/residue: 0.6600 time to fit residues: 516.1484 Evaluate side-chains 610 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 95 poor density : 515 time to evaluate : 0.777 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain C residue 9 SER Chi-restraints excluded: chain C residue 53 ARG Chi-restraints excluded: chain C residue 79 GLN Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain D residue 12 SER Chi-restraints excluded: chain D residue 24 LEU Chi-restraints excluded: chain D residue 29 GLU Chi-restraints excluded: chain D residue 45 SER Chi-restraints excluded: chain D residue 58 LYS Chi-restraints excluded: chain D residue 114 GLU Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 112 MET Chi-restraints excluded: chain E residue 121 ARG Chi-restraints excluded: chain E residue 146 VAL Chi-restraints excluded: chain E residue 152 LEU Chi-restraints excluded: chain F residue 13 ASP Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 100 ASP Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 92 SER Chi-restraints excluded: chain G residue 106 THR Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 153 ILE Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 65 ILE Chi-restraints excluded: chain H residue 76 ARG Chi-restraints excluded: chain I residue 40 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 153 LEU Chi-restraints excluded: chain J residue 21 ARG Chi-restraints excluded: chain J residue 43 MET Chi-restraints excluded: chain J residue 110 LEU Chi-restraints excluded: chain K residue 38 SER Chi-restraints excluded: chain K residue 276 ILE Chi-restraints excluded: chain K residue 542 VAL Chi-restraints excluded: chain K residue 543 GLU Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 580 GLU Chi-restraints excluded: chain K residue 590 SER Chi-restraints excluded: chain K residue 679 ILE Chi-restraints excluded: chain K residue 691 GLU Chi-restraints excluded: chain K residue 694 MET Chi-restraints excluded: chain K residue 695 ARG Chi-restraints excluded: chain L residue 29 GLU Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 44 ILE Chi-restraints excluded: chain L residue 65 ILE Chi-restraints excluded: chain L residue 96 MET Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 98 GLU Chi-restraints excluded: chain M residue 152 LEU Chi-restraints excluded: chain M residue 153 ILE Chi-restraints excluded: chain N residue 32 ARG Chi-restraints excluded: chain N residue 72 MET Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 71 VAL Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain P residue 1 MET Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 63 THR Chi-restraints excluded: chain P residue 64 ASP Chi-restraints excluded: chain P residue 65 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain Q residue 21 LYS Chi-restraints excluded: chain Q residue 79 GLN Chi-restraints excluded: chain Q residue 89 ILE Chi-restraints excluded: chain Q residue 107 VAL Chi-restraints excluded: chain Q residue 123 ILE Chi-restraints excluded: chain Q residue 125 GLU Chi-restraints excluded: chain Q residue 146 VAL Chi-restraints excluded: chain R residue 8 LEU Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 97 LEU Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 17 ARG Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 64 THR Chi-restraints excluded: chain S residue 66 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 329 random chunks: chunk 62 optimal weight: 3.9990 chunk 65 optimal weight: 5.9990 chunk 104 optimal weight: 4.9990 chunk 152 optimal weight: 0.9980 chunk 285 optimal weight: 0.9980 chunk 269 optimal weight: 4.9990 chunk 15 optimal weight: 6.9990 chunk 168 optimal weight: 0.9990 chunk 139 optimal weight: 0.9990 chunk 21 optimal weight: 4.9990 chunk 255 optimal weight: 5.9990 overall best weight: 1.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 27 GLN C 68 ASN ** E 115 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 117 ASN G 79 GLN H 117 ASN K 29 HIS K 261 GLN L 47 ASN L 117 ASN M 52 GLN O 53 ASN O 68 ASN P 28 GLN Q 115 ASN ** R 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 ASN S 63 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4544 r_free = 0.4544 target = 0.225307 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.4339 r_free = 0.4339 target = 0.204829 restraints weight = 31180.697| |-----------------------------------------------------------------------------| r_work (start): 0.4341 rms_B_bonded: 1.58 r_work: 0.4231 rms_B_bonded: 2.49 restraints_weight: 0.5000 r_work: 0.4072 rms_B_bonded: 4.51 restraints_weight: 0.2500 r_work (final): 0.4072 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6231 moved from start: 0.2495 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.042 27538 Z= 0.171 Angle : 0.727 11.962 37298 Z= 0.355 Chirality : 0.042 0.250 4096 Planarity : 0.005 0.062 4812 Dihedral : 9.631 98.532 4568 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 15.85 Ramachandran Plot: Outliers : 0.18 % Allowed : 3.27 % Favored : 96.55 % Rotamer: Outliers : 7.31 % Allowed : 25.88 % Favored : 66.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.76 (0.14), residues: 3300 helix: 1.16 (0.10), residues: 2614 sheet: -0.30 (1.25), residues: 19 loop : -2.03 (0.23), residues: 667 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG K 33 TYR 0.029 0.002 TYR H 152 PHE 0.018 0.002 PHE K 221 TRP 0.009 0.001 TRP O 59 HIS 0.010 0.001 HIS K 29 Details of bonding type rmsd covalent geometry : bond 0.00382 (27522) covalent geometry : angle 0.72713 (37298) hydrogen bonds : bond 0.04047 ( 1998) hydrogen bonds : angle 4.82418 ( 5952) Misc. bond : bond 0.00059 ( 16) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 758 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 204 poor density : 554 time to evaluate : 0.634 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 2 SER cc_start: 0.5246 (p) cc_final: 0.5001 (t) REVERT: A 22 GLU cc_start: 0.5647 (mp0) cc_final: 0.5378 (mp0) REVERT: A 110 LYS cc_start: 0.7409 (mmmm) cc_final: 0.7064 (mmmt) REVERT: A 121 ARG cc_start: 0.4653 (mpt180) cc_final: 0.4326 (mmt-90) REVERT: B 6 THR cc_start: 0.6283 (m) cc_final: 0.5593 (p) REVERT: B 17 LYS cc_start: 0.6339 (pttp) cc_final: 0.6054 (pttp) REVERT: B 27 LEU cc_start: 0.4427 (OUTLIER) cc_final: 0.4069 (pp) REVERT: B 77 ARG cc_start: 0.7726 (mtm-85) cc_final: 0.7498 (mtp180) REVERT: B 85 MET cc_start: 0.4370 (mmm) cc_final: 0.3998 (mmt) REVERT: B 113 LYS cc_start: 0.7969 (OUTLIER) cc_final: 0.7497 (tppp) REVERT: C 25 MET cc_start: 0.6603 (OUTLIER) cc_final: 0.6402 (mpt) REVERT: C 53 ARG cc_start: 0.6350 (OUTLIER) cc_final: 0.5667 (mtm-85) REVERT: C 130 LEU cc_start: 0.7368 (OUTLIER) cc_final: 0.7157 (mp) REVERT: C 146 ILE cc_start: 0.6973 (OUTLIER) cc_final: 0.6151 (pp) REVERT: D 10 ASN cc_start: 0.6226 (m-40) cc_final: 0.5478 (m110) REVERT: D 76 ARG cc_start: 0.7771 (OUTLIER) cc_final: 0.7568 (ptt90) REVERT: E 38 ARG cc_start: 0.6065 (ttp-170) cc_final: 0.5645 (ttp80) REVERT: E 93 ILE cc_start: 0.7104 (OUTLIER) cc_final: 0.6418 (mt) REVERT: E 99 ARG cc_start: 0.6024 (OUTLIER) cc_final: 0.5795 (tmm-80) REVERT: F 42 MET cc_start: 0.5215 (OUTLIER) cc_final: 0.4817 (tpp) REVERT: F 58 LYS cc_start: 0.6717 (ptmt) cc_final: 0.6404 (ptpt) REVERT: F 100 ASP cc_start: 0.6508 (OUTLIER) cc_final: 0.6268 (t0) REVERT: G 28 ASP cc_start: 0.5627 (m-30) cc_final: 0.5361 (m-30) REVERT: G 38 ARG cc_start: 0.6397 (ptm-80) cc_final: 0.6195 (ttp-110) REVERT: G 73 ARG cc_start: 0.5963 (tmm-80) cc_final: 0.5631 (ppp80) REVERT: G 79 GLN cc_start: 0.6247 (OUTLIER) cc_final: 0.6014 (mp10) REVERT: G 98 GLU cc_start: 0.6487 (pm20) cc_final: 0.5845 (pm20) REVERT: G 106 THR cc_start: 0.6845 (OUTLIER) cc_final: 0.6596 (m) REVERT: G 127 MET cc_start: 0.7002 (tpp) cc_final: 0.6386 (mpt) REVERT: G 135 MET cc_start: 0.5941 (mmp) cc_final: 0.5668 (mmp) REVERT: H 54 LYS cc_start: 0.7191 (mmtt) cc_final: 0.6898 (ttmm) REVERT: H 100 ASP cc_start: 0.6015 (t70) cc_final: 0.5572 (t0) REVERT: I 13 ARG cc_start: 0.6929 (mtp180) cc_final: 0.6688 (mtp180) REVERT: J 21 ARG cc_start: 0.1909 (OUTLIER) cc_final: 0.0933 (tpt170) REVERT: J 29 SER cc_start: 0.8003 (t) cc_final: 0.7698 (p) REVERT: J 39 LYS cc_start: 0.7255 (mtmt) cc_final: 0.6988 (mtmm) REVERT: J 53 ARG cc_start: 0.5959 (mpt180) cc_final: 0.5734 (mpt180) REVERT: K 281 MET cc_start: 0.7030 (OUTLIER) cc_final: 0.6702 (ttp) REVERT: K 342 ARG cc_start: 0.4387 (OUTLIER) cc_final: 0.4155 (ttm-80) REVERT: K 365 ARG cc_start: 0.7641 (ptt90) cc_final: 0.7410 (ptm160) REVERT: K 388 LEU cc_start: 0.7833 (tp) cc_final: 0.7616 (tp) REVERT: K 463 ASN cc_start: 0.7284 (t0) cc_final: 0.6924 (t0) REVERT: K 502 ARG cc_start: 0.5255 (mtp180) cc_final: 0.5045 (mtt180) REVERT: K 691 GLU cc_start: 0.6264 (OUTLIER) cc_final: 0.5941 (pp20) REVERT: K 694 MET cc_start: 0.5023 (OUTLIER) cc_final: 0.4590 (mmm) REVERT: K 695 ARG cc_start: 0.4329 (OUTLIER) cc_final: 0.2925 (mtp180) REVERT: L 24 LEU cc_start: 0.5526 (mt) cc_final: 0.5308 (mp) REVERT: L 96 MET cc_start: 0.6888 (OUTLIER) cc_final: 0.6531 (ttm) REVERT: M 73 ARG cc_start: 0.6676 (tmm160) cc_final: 0.6190 (tmm160) REVERT: M 98 GLU cc_start: 0.6131 (OUTLIER) cc_final: 0.5531 (pm20) REVERT: M 110 LYS cc_start: 0.6592 (mmmt) cc_final: 0.6288 (mmmt) REVERT: N 8 LEU cc_start: 0.6646 (mt) cc_final: 0.6443 (mp) REVERT: N 76 ARG cc_start: 0.6160 (ptm-80) cc_final: 0.5633 (ttp80) REVERT: O 29 PHE cc_start: 0.6369 (t80) cc_final: 0.6028 (t80) REVERT: O 98 GLU cc_start: 0.6418 (mt-10) cc_final: 0.6218 (mt-10) REVERT: P 85 MET cc_start: 0.6628 (mmp) cc_final: 0.5920 (mtt) REVERT: Q 35 GLN cc_start: 0.6624 (tt0) cc_final: 0.5854 (tm-30) REVERT: Q 98 GLU cc_start: 0.5226 (pp20) cc_final: 0.4952 (pp20) REVERT: R 97 LEU cc_start: 0.8093 (OUTLIER) cc_final: 0.7565 (tp) outliers start: 204 outliers final: 87 residues processed: 692 average time/residue: 0.6404 time to fit residues: 509.2497 Evaluate side-chains 632 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 109 poor density : 523 time to evaluate : 0.694 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 12 ASP Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 32 THR Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain A residue 155 GLN Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 105 ASP Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 25 MET Chi-restraints excluded: chain C residue 53 ARG Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain D residue 12 SER Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain D residue 58 LYS Chi-restraints excluded: chain D residue 76 ARG Chi-restraints excluded: chain E residue 16 ARG Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 99 ARG Chi-restraints excluded: chain E residue 112 MET Chi-restraints excluded: chain E residue 120 ILE Chi-restraints excluded: chain E residue 121 ARG Chi-restraints excluded: chain E residue 146 VAL Chi-restraints excluded: chain E residue 152 LEU Chi-restraints excluded: chain F residue 13 ASP Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 42 MET Chi-restraints excluded: chain F residue 63 THR Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 100 ASP Chi-restraints excluded: chain F residue 140 MET Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 92 SER Chi-restraints excluded: chain G residue 106 THR Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 153 ILE Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 65 ILE Chi-restraints excluded: chain H residue 76 ARG Chi-restraints excluded: chain I residue 40 VAL Chi-restraints excluded: chain I residue 50 ILE Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 153 LEU Chi-restraints excluded: chain J residue 21 ARG Chi-restraints excluded: chain J residue 43 MET Chi-restraints excluded: chain J residue 110 LEU Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain K residue 31 ARG Chi-restraints excluded: chain K residue 38 SER Chi-restraints excluded: chain K residue 67 ILE Chi-restraints excluded: chain K residue 152 ILE Chi-restraints excluded: chain K residue 281 MET Chi-restraints excluded: chain K residue 342 ARG Chi-restraints excluded: chain K residue 476 HIS Chi-restraints excluded: chain K residue 501 HIS Chi-restraints excluded: chain K residue 542 VAL Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 580 GLU Chi-restraints excluded: chain K residue 590 SER Chi-restraints excluded: chain K residue 679 ILE Chi-restraints excluded: chain K residue 691 GLU Chi-restraints excluded: chain K residue 694 MET Chi-restraints excluded: chain K residue 695 ARG Chi-restraints excluded: chain L residue 29 GLU Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 44 ILE Chi-restraints excluded: chain L residue 65 ILE Chi-restraints excluded: chain L residue 96 MET Chi-restraints excluded: chain L residue 107 ARG Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 98 GLU Chi-restraints excluded: chain M residue 152 LEU Chi-restraints excluded: chain N residue 15 GLN Chi-restraints excluded: chain N residue 32 ARG Chi-restraints excluded: chain N residue 72 MET Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 71 VAL Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 64 ASP Chi-restraints excluded: chain P residue 65 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 127 ILE Chi-restraints excluded: chain Q residue 79 GLN Chi-restraints excluded: chain Q residue 89 ILE Chi-restraints excluded: chain Q residue 99 ARG Chi-restraints excluded: chain R residue 8 LEU Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 97 LEU Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 17 ARG Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 64 THR Chi-restraints excluded: chain S residue 66 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 329 random chunks: chunk 195 optimal weight: 7.9990 chunk 241 optimal weight: 1.9990 chunk 131 optimal weight: 6.9990 chunk 12 optimal weight: 0.6980 chunk 140 optimal weight: 0.7980 chunk 69 optimal weight: 0.9990 chunk 62 optimal weight: 3.9990 chunk 75 optimal weight: 1.9990 chunk 36 optimal weight: 1.9990 chunk 178 optimal weight: 4.9990 chunk 149 optimal weight: 7.9990 overall best weight: 1.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 10 ASN C 68 ASN E 115 ASN ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 117 ASN H 117 ASN I 68 ASN J 101 ASN K 26 ASN K 29 HIS K 383 GLN K 476 HIS L 47 ASN L 117 ASN M 52 GLN ** N 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN O 53 ASN O 68 ASN ** R 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 28 GLN R 110 ASN R 138 ASN S 63 ASN Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4546 r_free = 0.4546 target = 0.225974 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.4348 r_free = 0.4348 target = 0.206322 restraints weight = 31147.889| |-----------------------------------------------------------------------------| r_work (start): 0.4354 rms_B_bonded: 1.54 r_work: 0.4245 rms_B_bonded: 2.41 restraints_weight: 0.5000 r_work: 0.4094 rms_B_bonded: 4.34 restraints_weight: 0.2500 r_work (final): 0.4094 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6204 moved from start: 0.2701 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 27538 Z= 0.157 Angle : 0.710 10.555 37298 Z= 0.347 Chirality : 0.041 0.227 4096 Planarity : 0.005 0.061 4812 Dihedral : 9.444 96.531 4563 Min Nonbonded Distance : 2.442 Molprobity Statistics. All-atom Clashscore : 15.64 Ramachandran Plot: Outliers : 0.18 % Allowed : 3.24 % Favored : 96.58 % Rotamer: Outliers : 6.85 % Allowed : 26.99 % Favored : 66.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.86 (0.14), residues: 3300 helix: 1.24 (0.10), residues: 2616 sheet: -0.20 (1.27), residues: 19 loop : -2.02 (0.23), residues: 665 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG K 33 TYR 0.027 0.002 TYR L 152 PHE 0.019 0.002 PHE K 221 TRP 0.010 0.001 TRP A 59 HIS 0.008 0.001 HIS K 29 Details of bonding type rmsd covalent geometry : bond 0.00352 (27522) covalent geometry : angle 0.70987 (37298) hydrogen bonds : bond 0.03912 ( 1998) hydrogen bonds : angle 4.78128 ( 5952) Misc. bond : bond 0.00054 ( 16) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 762 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 191 poor density : 571 time to evaluate : 1.043 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 110 LYS cc_start: 0.7479 (mmmm) cc_final: 0.7123 (mmmt) REVERT: A 121 ARG cc_start: 0.4684 (OUTLIER) cc_final: 0.4401 (mmt-90) REVERT: B 17 LYS cc_start: 0.6296 (pttp) cc_final: 0.6016 (pttp) REVERT: B 27 LEU cc_start: 0.4495 (OUTLIER) cc_final: 0.4170 (pp) REVERT: B 85 MET cc_start: 0.4387 (mmm) cc_final: 0.4045 (mmt) REVERT: B 113 LYS cc_start: 0.7953 (OUTLIER) cc_final: 0.7471 (tppp) REVERT: C 53 ARG cc_start: 0.6352 (OUTLIER) cc_final: 0.6098 (mtm-85) REVERT: C 130 LEU cc_start: 0.7433 (OUTLIER) cc_final: 0.7197 (mp) REVERT: C 146 ILE cc_start: 0.6915 (OUTLIER) cc_final: 0.6086 (pp) REVERT: D 1 MET cc_start: 0.5907 (OUTLIER) cc_final: 0.5569 (pmt) REVERT: D 10 ASN cc_start: 0.6866 (m-40) cc_final: 0.6645 (m110) REVERT: E 38 ARG cc_start: 0.6034 (ttp-170) cc_final: 0.5638 (ttp80) REVERT: E 93 ILE cc_start: 0.7061 (OUTLIER) cc_final: 0.6355 (mt) REVERT: E 99 ARG cc_start: 0.6064 (OUTLIER) cc_final: 0.5834 (tmm-80) REVERT: F 58 LYS cc_start: 0.6746 (ptmt) cc_final: 0.6457 (ptpt) REVERT: F 100 ASP cc_start: 0.6387 (OUTLIER) cc_final: 0.6171 (t0) REVERT: G 24 ARG cc_start: 0.5962 (ttp-170) cc_final: 0.5581 (ttm170) REVERT: G 28 ASP cc_start: 0.5658 (m-30) cc_final: 0.5430 (m-30) REVERT: G 73 ARG cc_start: 0.5828 (tmm-80) cc_final: 0.5533 (ppp80) REVERT: G 98 GLU cc_start: 0.6490 (pm20) cc_final: 0.5927 (pm20) REVERT: G 106 THR cc_start: 0.6814 (OUTLIER) cc_final: 0.6584 (m) REVERT: G 127 MET cc_start: 0.6888 (tpp) cc_final: 0.6440 (mpm) REVERT: G 135 MET cc_start: 0.5975 (mmp) cc_final: 0.5631 (mmp) REVERT: H 54 LYS cc_start: 0.7030 (mmtt) cc_final: 0.6802 (ttmm) REVERT: H 100 ASP cc_start: 0.5997 (t70) cc_final: 0.5528 (t0) REVERT: I 13 ARG cc_start: 0.6910 (mtp180) cc_final: 0.6392 (mtt180) REVERT: J 21 ARG cc_start: 0.1884 (OUTLIER) cc_final: 0.0856 (tpt170) REVERT: J 29 SER cc_start: 0.8006 (t) cc_final: 0.7729 (p) REVERT: J 39 LYS cc_start: 0.7259 (mtmt) cc_final: 0.6978 (mtmm) REVERT: K 166 MET cc_start: 0.5721 (mmp) cc_final: 0.5403 (mmm) REVERT: K 214 MET cc_start: 0.6673 (mtt) cc_final: 0.6468 (mtt) REVERT: K 281 MET cc_start: 0.6975 (OUTLIER) cc_final: 0.6667 (ttp) REVERT: K 388 LEU cc_start: 0.7853 (tp) cc_final: 0.7641 (tp) REVERT: K 463 ASN cc_start: 0.7318 (t0) cc_final: 0.6956 (t0) REVERT: K 502 ARG cc_start: 0.5368 (mtp180) cc_final: 0.5083 (mtt180) REVERT: K 691 GLU cc_start: 0.6361 (OUTLIER) cc_final: 0.6057 (pp20) REVERT: K 693 MET cc_start: 0.6313 (mmm) cc_final: 0.6101 (mmm) REVERT: K 695 ARG cc_start: 0.4187 (OUTLIER) cc_final: 0.2950 (mtp180) REVERT: L 24 LEU cc_start: 0.5495 (mt) cc_final: 0.5293 (mp) REVERT: L 96 MET cc_start: 0.6867 (OUTLIER) cc_final: 0.6484 (ttm) REVERT: L 107 ARG cc_start: 0.5610 (OUTLIER) cc_final: 0.5255 (mmt90) REVERT: M 98 GLU cc_start: 0.6091 (OUTLIER) cc_final: 0.5481 (pm20) REVERT: M 110 LYS cc_start: 0.6566 (mmmt) cc_final: 0.6355 (mmmt) REVERT: N 76 ARG cc_start: 0.6112 (ptm-80) cc_final: 0.5660 (ttp80) REVERT: O 29 PHE cc_start: 0.6573 (t80) cc_final: 0.6219 (t80) REVERT: O 57 LYS cc_start: 0.4926 (ptmt) cc_final: 0.4262 (ptpt) REVERT: P 85 MET cc_start: 0.6670 (mmp) cc_final: 0.5971 (mtt) REVERT: Q 35 GLN cc_start: 0.6594 (tt0) cc_final: 0.5853 (tm-30) REVERT: Q 98 GLU cc_start: 0.5200 (pp20) cc_final: 0.4785 (pp20) REVERT: Q 125 GLU cc_start: 0.5705 (OUTLIER) cc_final: 0.5158 (tp30) REVERT: Q 127 MET cc_start: 0.5770 (mmp) cc_final: 0.5512 (mmp) REVERT: R 76 ARG cc_start: 0.6243 (OUTLIER) cc_final: 0.5841 (ptt90) REVERT: R 97 LEU cc_start: 0.8092 (OUTLIER) cc_final: 0.7570 (tp) outliers start: 191 outliers final: 85 residues processed: 690 average time/residue: 0.6881 time to fit residues: 544.1741 Evaluate side-chains 632 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 106 poor density : 526 time to evaluate : 0.987 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 32 THR Chi-restraints excluded: chain A residue 121 ARG Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 53 ARG Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 158 VAL Chi-restraints excluded: chain C residue 165 PHE Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 52 VAL Chi-restraints excluded: chain D residue 58 LYS Chi-restraints excluded: chain D residue 114 GLU Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 99 ARG Chi-restraints excluded: chain E residue 112 MET Chi-restraints excluded: chain E residue 121 ARG Chi-restraints excluded: chain E residue 146 VAL Chi-restraints excluded: chain E residue 152 LEU Chi-restraints excluded: chain F residue 13 ASP Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 100 ASP Chi-restraints excluded: chain F residue 140 MET Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 75 THR Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 106 THR Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 153 ILE Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 65 ILE Chi-restraints excluded: chain H residue 76 ARG Chi-restraints excluded: chain I residue 40 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 153 LEU Chi-restraints excluded: chain J residue 21 ARG Chi-restraints excluded: chain J residue 43 MET Chi-restraints excluded: chain J residue 110 LEU Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 165 SER Chi-restraints excluded: chain K residue 38 SER Chi-restraints excluded: chain K residue 67 ILE Chi-restraints excluded: chain K residue 152 ILE Chi-restraints excluded: chain K residue 281 MET Chi-restraints excluded: chain K residue 542 VAL Chi-restraints excluded: chain K residue 554 PHE Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 580 GLU Chi-restraints excluded: chain K residue 590 SER Chi-restraints excluded: chain K residue 666 ARG Chi-restraints excluded: chain K residue 679 ILE Chi-restraints excluded: chain K residue 691 GLU Chi-restraints excluded: chain K residue 695 ARG Chi-restraints excluded: chain L residue 29 GLU Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 44 ILE Chi-restraints excluded: chain L residue 65 ILE Chi-restraints excluded: chain L residue 96 MET Chi-restraints excluded: chain L residue 103 ILE Chi-restraints excluded: chain L residue 107 ARG Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 141 LEU Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 53 ASN Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 LYS Chi-restraints excluded: chain M residue 98 GLU Chi-restraints excluded: chain M residue 152 LEU Chi-restraints excluded: chain N residue 15 GLN Chi-restraints excluded: chain N residue 32 ARG Chi-restraints excluded: chain N residue 72 MET Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 71 VAL Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 64 ASP Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain Q residue 79 GLN Chi-restraints excluded: chain Q residue 89 ILE Chi-restraints excluded: chain Q residue 125 GLU Chi-restraints excluded: chain R residue 8 LEU Chi-restraints excluded: chain R residue 36 LEU Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 76 ARG Chi-restraints excluded: chain R residue 97 LEU Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 17 ARG Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 64 THR Chi-restraints excluded: chain S residue 66 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 329 random chunks: chunk 246 optimal weight: 5.9990 chunk 207 optimal weight: 4.9990 chunk 280 optimal weight: 4.9990 chunk 190 optimal weight: 0.9980 chunk 164 optimal weight: 0.8980 chunk 138 optimal weight: 1.9990 chunk 36 optimal weight: 0.9990 chunk 297 optimal weight: 7.9990 chunk 89 optimal weight: 0.2980 chunk 68 optimal weight: 0.5980 chunk 70 optimal weight: 10.0000 overall best weight: 0.7582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 68 ASN ** C 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 117 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 117 ASN G 115 ASN H 117 ASN J 101 ASN K 26 ASN K 29 HIS K 609 HIS M 52 GLN ** N 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN O 68 ASN P 28 GLN ** R 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 110 ASN R 138 ASN S 63 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4564 r_free = 0.4564 target = 0.227359 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 57)----------------| | r_work = 0.4370 r_free = 0.4370 target = 0.207860 restraints weight = 31388.786| |-----------------------------------------------------------------------------| r_work (start): 0.4370 rms_B_bonded: 1.54 r_work: 0.4260 rms_B_bonded: 2.44 restraints_weight: 0.5000 r_work: 0.4108 rms_B_bonded: 4.40 restraints_weight: 0.2500 r_work (final): 0.4108 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6181 moved from start: 0.2866 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 27538 Z= 0.137 Angle : 0.686 11.339 37298 Z= 0.337 Chirality : 0.041 0.199 4096 Planarity : 0.005 0.060 4812 Dihedral : 9.290 93.927 4560 Min Nonbonded Distance : 2.440 Molprobity Statistics. All-atom Clashscore : 14.96 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.21 % Favored : 96.64 % Rotamer: Outliers : 5.77 % Allowed : 28.89 % Favored : 65.34 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.09 (0.15), residues: 3300 helix: 1.39 (0.10), residues: 2616 sheet: -0.07 (1.29), residues: 19 loop : -1.93 (0.24), residues: 665 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG Q 99 TYR 0.027 0.002 TYR L 152 PHE 0.019 0.001 PHE K 221 TRP 0.014 0.001 TRP A 59 HIS 0.008 0.001 HIS K 29 Details of bonding type rmsd covalent geometry : bond 0.00300 (27522) covalent geometry : angle 0.68604 (37298) hydrogen bonds : bond 0.03672 ( 1998) hydrogen bonds : angle 4.67943 ( 5952) Misc. bond : bond 0.00038 ( 16) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 726 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 161 poor density : 565 time to evaluate : 0.978 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 38 ARG cc_start: 0.7011 (ttp80) cc_final: 0.6667 (ttp80) REVERT: A 98 GLU cc_start: 0.6939 (OUTLIER) cc_final: 0.6677 (pm20) REVERT: A 110 LYS cc_start: 0.7465 (mmmm) cc_final: 0.7117 (mmmt) REVERT: B 6 THR cc_start: 0.6648 (m) cc_final: 0.6157 (p) REVERT: B 17 LYS cc_start: 0.6364 (pttp) cc_final: 0.6093 (pttp) REVERT: B 27 LEU cc_start: 0.4572 (OUTLIER) cc_final: 0.4302 (pp) REVERT: B 105 ASP cc_start: 0.6863 (m-30) cc_final: 0.6575 (t0) REVERT: B 113 LYS cc_start: 0.7930 (OUTLIER) cc_final: 0.7524 (tppp) REVERT: C 53 ARG cc_start: 0.6316 (OUTLIER) cc_final: 0.5994 (mtm-85) REVERT: C 79 GLN cc_start: 0.6183 (OUTLIER) cc_final: 0.5833 (mm110) REVERT: C 82 MET cc_start: 0.4657 (mmm) cc_final: 0.4031 (mpm) REVERT: C 130 LEU cc_start: 0.7397 (OUTLIER) cc_final: 0.7174 (mp) REVERT: C 146 ILE cc_start: 0.6960 (OUTLIER) cc_final: 0.6096 (pp) REVERT: D 1 MET cc_start: 0.5597 (OUTLIER) cc_final: 0.5384 (pmt) REVERT: D 2 GLN cc_start: 0.4090 (mm-40) cc_final: 0.3797 (mt0) REVERT: E 99 ARG cc_start: 0.6006 (OUTLIER) cc_final: 0.5392 (tmm-80) REVERT: E 142 ASP cc_start: 0.6227 (m-30) cc_final: 0.5901 (m-30) REVERT: F 58 LYS cc_start: 0.6793 (ptmt) cc_final: 0.6499 (ptpt) REVERT: F 100 ASP cc_start: 0.6412 (OUTLIER) cc_final: 0.6191 (t0) REVERT: G 16 ARG cc_start: 0.6668 (OUTLIER) cc_final: 0.6301 (ptm160) REVERT: G 24 ARG cc_start: 0.6029 (ttp-170) cc_final: 0.5579 (ttm170) REVERT: G 28 ASP cc_start: 0.5597 (m-30) cc_final: 0.5376 (m-30) REVERT: G 73 ARG cc_start: 0.5842 (tmm-80) cc_final: 0.5571 (ppp80) REVERT: G 79 GLN cc_start: 0.6097 (OUTLIER) cc_final: 0.5684 (mp10) REVERT: G 98 GLU cc_start: 0.6358 (pm20) cc_final: 0.5842 (pm20) REVERT: G 127 MET cc_start: 0.6887 (tpp) cc_final: 0.6449 (mpm) REVERT: G 135 MET cc_start: 0.5839 (mmp) cc_final: 0.5528 (mmp) REVERT: H 54 LYS cc_start: 0.6997 (mmtt) cc_final: 0.6758 (ttmm) REVERT: H 100 ASP cc_start: 0.5947 (t70) cc_final: 0.5477 (t0) REVERT: I 13 ARG cc_start: 0.6841 (mtp180) cc_final: 0.6567 (mtp180) REVERT: J 21 ARG cc_start: 0.1942 (OUTLIER) cc_final: 0.0810 (tpt170) REVERT: J 29 SER cc_start: 0.7913 (t) cc_final: 0.7674 (p) REVERT: J 39 LYS cc_start: 0.7289 (mtmt) cc_final: 0.6868 (mtmm) REVERT: K 29 HIS cc_start: 0.6771 (OUTLIER) cc_final: 0.6565 (t-170) REVERT: K 166 MET cc_start: 0.5722 (mmp) cc_final: 0.5331 (mmm) REVERT: K 214 MET cc_start: 0.6615 (mtt) cc_final: 0.6351 (mtt) REVERT: K 365 ARG cc_start: 0.7621 (ptm-80) cc_final: 0.7320 (ptm-80) REVERT: K 388 LEU cc_start: 0.7887 (tp) cc_final: 0.7650 (tp) REVERT: K 463 ASN cc_start: 0.7325 (t0) cc_final: 0.6976 (t0) REVERT: K 622 GLU cc_start: 0.6510 (mt-10) cc_final: 0.6002 (mt-10) REVERT: K 626 TYR cc_start: 0.5588 (m-80) cc_final: 0.4979 (m-80) REVERT: K 691 GLU cc_start: 0.6294 (OUTLIER) cc_final: 0.6017 (pp20) REVERT: K 695 ARG cc_start: 0.4259 (OUTLIER) cc_final: 0.3102 (mtp180) REVERT: L 24 LEU cc_start: 0.5523 (mt) cc_final: 0.5303 (mp) REVERT: M 73 ARG cc_start: 0.6613 (tmm160) cc_final: 0.6301 (tmm160) REVERT: N 76 ARG cc_start: 0.6054 (ptm-80) cc_final: 0.5743 (ttp80) REVERT: O 29 PHE cc_start: 0.6566 (t80) cc_final: 0.6038 (t80) REVERT: O 133 GLU cc_start: 0.4029 (OUTLIER) cc_final: 0.3457 (OUTLIER) REVERT: P 28 GLN cc_start: 0.5538 (OUTLIER) cc_final: 0.4725 (mp-120) REVERT: P 53 THR cc_start: 0.7623 (OUTLIER) cc_final: 0.7367 (m) REVERT: P 85 MET cc_start: 0.6646 (mmp) cc_final: 0.5961 (mtt) REVERT: P 140 MET cc_start: 0.5624 (ppp) cc_final: 0.5408 (ppp) REVERT: Q 35 GLN cc_start: 0.6600 (tt0) cc_final: 0.5837 (tm-30) REVERT: Q 98 GLU cc_start: 0.5233 (pp20) cc_final: 0.4930 (pp20) REVERT: R 76 ARG cc_start: 0.6236 (OUTLIER) cc_final: 0.5803 (ptt90) REVERT: R 96 MET cc_start: 0.7256 (tmm) cc_final: 0.6979 (ttp) REVERT: S 46 MET cc_start: 0.6523 (mtm) cc_final: 0.6180 (ptt) REVERT: S 54 GLU cc_start: 0.6562 (mm-30) cc_final: 0.5941 (tp30) outliers start: 161 outliers final: 75 residues processed: 665 average time/residue: 0.6505 time to fit residues: 496.0355 Evaluate side-chains 615 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 94 poor density : 521 time to evaluate : 0.824 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 32 THR Chi-restraints excluded: chain A residue 98 GLU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain A residue 157 LEU Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 53 ARG Chi-restraints excluded: chain C residue 79 GLN Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 165 PHE Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 58 LYS Chi-restraints excluded: chain D residue 114 GLU Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 99 ARG Chi-restraints excluded: chain E residue 112 MET Chi-restraints excluded: chain E residue 135 MET Chi-restraints excluded: chain E residue 152 LEU Chi-restraints excluded: chain F residue 13 ASP Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 63 THR Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 100 ASP Chi-restraints excluded: chain G residue 16 ARG Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 101 LEU Chi-restraints excluded: chain G residue 112 MET Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 152 LEU Chi-restraints excluded: chain G residue 153 ILE Chi-restraints excluded: chain H residue 17 LYS Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 65 ILE Chi-restraints excluded: chain H residue 76 ARG Chi-restraints excluded: chain I residue 40 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 153 LEU Chi-restraints excluded: chain J residue 21 ARG Chi-restraints excluded: chain J residue 43 MET Chi-restraints excluded: chain J residue 52 SER Chi-restraints excluded: chain J residue 110 LEU Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 165 SER Chi-restraints excluded: chain K residue 29 HIS Chi-restraints excluded: chain K residue 38 SER Chi-restraints excluded: chain K residue 67 ILE Chi-restraints excluded: chain K residue 152 ILE Chi-restraints excluded: chain K residue 234 ARG Chi-restraints excluded: chain K residue 276 ILE Chi-restraints excluded: chain K residue 443 VAL Chi-restraints excluded: chain K residue 554 PHE Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 580 GLU Chi-restraints excluded: chain K residue 590 SER Chi-restraints excluded: chain K residue 679 ILE Chi-restraints excluded: chain K residue 691 GLU Chi-restraints excluded: chain K residue 695 ARG Chi-restraints excluded: chain L residue 29 GLU Chi-restraints excluded: chain L residue 65 ILE Chi-restraints excluded: chain L residue 108 VAL Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 141 LEU Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 53 ASN Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 74 LYS Chi-restraints excluded: chain M residue 152 LEU Chi-restraints excluded: chain N residue 15 GLN Chi-restraints excluded: chain N residue 32 ARG Chi-restraints excluded: chain N residue 72 MET Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain P residue 28 GLN Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 53 THR Chi-restraints excluded: chain P residue 65 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain Q residue 79 GLN Chi-restraints excluded: chain Q residue 89 ILE Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 76 ARG Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 64 THR Chi-restraints excluded: chain S residue 66 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 329 random chunks: chunk 165 optimal weight: 5.9990 chunk 67 optimal weight: 0.9980 chunk 219 optimal weight: 1.9990 chunk 262 optimal weight: 1.9990 chunk 254 optimal weight: 0.8980 chunk 244 optimal weight: 10.0000 chunk 167 optimal weight: 10.0000 chunk 311 optimal weight: 8.9990 chunk 320 optimal weight: 0.7980 chunk 87 optimal weight: 7.9990 chunk 117 optimal weight: 8.9990 overall best weight: 1.3384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 155 HIS C 68 ASN ** C 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 117 ASN G 79 GLN H 117 ASN I 46 ASN J 101 ASN K 26 ASN M 52 GLN ** N 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN O 68 ASN P 28 GLN ** R 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 110 ASN R 138 ASN S 63 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4552 r_free = 0.4552 target = 0.226160 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 56)----------------| | r_work = 0.4356 r_free = 0.4356 target = 0.206382 restraints weight = 31068.583| |-----------------------------------------------------------------------------| r_work (start): 0.4355 rms_B_bonded: 1.55 r_work: 0.4247 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.4091 rms_B_bonded: 4.40 restraints_weight: 0.2500 r_work (final): 0.4091 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6208 moved from start: 0.2959 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 27538 Z= 0.160 Angle : 0.720 13.074 37298 Z= 0.354 Chirality : 0.042 0.284 4096 Planarity : 0.005 0.061 4812 Dihedral : 9.136 93.650 4556 Min Nonbonded Distance : 2.413 Molprobity Statistics. All-atom Clashscore : 15.81 Ramachandran Plot: Outliers : 0.18 % Allowed : 3.24 % Favored : 96.58 % Rotamer: Outliers : 5.84 % Allowed : 29.10 % Favored : 65.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.00 (0.15), residues: 3300 helix: 1.33 (0.10), residues: 2617 sheet: 0.13 (1.33), residues: 19 loop : -1.96 (0.24), residues: 664 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG Q 99 TYR 0.035 0.002 TYR B 152 PHE 0.019 0.002 PHE K 221 TRP 0.017 0.001 TRP A 59 HIS 0.015 0.001 HIS K 29 Details of bonding type rmsd covalent geometry : bond 0.00362 (27522) covalent geometry : angle 0.72002 (37298) hydrogen bonds : bond 0.03879 ( 1998) hydrogen bonds : angle 4.79158 ( 5952) Misc. bond : bond 0.00054 ( 16) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 706 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 163 poor density : 543 time to evaluate : 1.630 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 98 GLU cc_start: 0.6983 (OUTLIER) cc_final: 0.6711 (pm20) REVERT: A 110 LYS cc_start: 0.7502 (mmmm) cc_final: 0.7164 (mmmt) REVERT: A 111 GLU cc_start: 0.6575 (pm20) cc_final: 0.6318 (pm20) REVERT: B 6 THR cc_start: 0.6634 (m) cc_final: 0.6298 (p) REVERT: B 17 LYS cc_start: 0.6362 (pttp) cc_final: 0.6091 (pttp) REVERT: B 27 LEU cc_start: 0.4585 (OUTLIER) cc_final: 0.4315 (pp) REVERT: B 105 ASP cc_start: 0.6915 (m-30) cc_final: 0.6625 (t0) REVERT: B 113 LYS cc_start: 0.7969 (OUTLIER) cc_final: 0.7549 (tppp) REVERT: C 5 LYS cc_start: 0.4308 (OUTLIER) cc_final: 0.3961 (mmtt) REVERT: C 53 ARG cc_start: 0.6332 (OUTLIER) cc_final: 0.6102 (mtm-85) REVERT: C 82 MET cc_start: 0.4708 (mmm) cc_final: 0.4044 (mpm) REVERT: C 130 LEU cc_start: 0.7409 (OUTLIER) cc_final: 0.7203 (mp) REVERT: C 146 ILE cc_start: 0.6957 (OUTLIER) cc_final: 0.6156 (pp) REVERT: D 1 MET cc_start: 0.5766 (OUTLIER) cc_final: 0.4430 (ptm) REVERT: D 100 ASP cc_start: 0.6347 (t70) cc_final: 0.5516 (m-30) REVERT: E 60 GLU cc_start: 0.6181 (pt0) cc_final: 0.5921 (mp0) REVERT: E 93 ILE cc_start: 0.7079 (OUTLIER) cc_final: 0.6390 (mt) REVERT: E 99 ARG cc_start: 0.6006 (OUTLIER) cc_final: 0.5342 (tmm-80) REVERT: F 58 LYS cc_start: 0.6764 (ptmt) cc_final: 0.6458 (ptpt) REVERT: F 100 ASP cc_start: 0.6391 (OUTLIER) cc_final: 0.6178 (t0) REVERT: G 16 ARG cc_start: 0.6703 (OUTLIER) cc_final: 0.6479 (ptm160) REVERT: G 24 ARG cc_start: 0.5998 (ttp-170) cc_final: 0.5567 (ttm170) REVERT: G 28 ASP cc_start: 0.5613 (m-30) cc_final: 0.5379 (m-30) REVERT: G 73 ARG cc_start: 0.5890 (tmm-80) cc_final: 0.5629 (ppp80) REVERT: G 98 GLU cc_start: 0.6353 (pm20) cc_final: 0.5804 (pm20) REVERT: G 127 MET cc_start: 0.6894 (tpp) cc_final: 0.6399 (mpm) REVERT: G 135 MET cc_start: 0.5989 (mmp) cc_final: 0.5556 (mmp) REVERT: H 54 LYS cc_start: 0.7034 (mmtt) cc_final: 0.6780 (ttmm) REVERT: I 137 MET cc_start: 0.5846 (mtt) cc_final: 0.5526 (mtp) REVERT: J 21 ARG cc_start: 0.1926 (OUTLIER) cc_final: 0.0870 (tpt170) REVERT: J 29 SER cc_start: 0.7929 (t) cc_final: 0.7674 (p) REVERT: J 39 LYS cc_start: 0.7284 (mtmt) cc_final: 0.6849 (mtmm) REVERT: K 166 MET cc_start: 0.5755 (mmp) cc_final: 0.5338 (mmm) REVERT: K 365 ARG cc_start: 0.7624 (ptm-80) cc_final: 0.7294 (ptm160) REVERT: K 388 LEU cc_start: 0.7912 (tp) cc_final: 0.7686 (tp) REVERT: K 463 ASN cc_start: 0.7306 (t0) cc_final: 0.6954 (t0) REVERT: K 502 ARG cc_start: 0.5299 (mtp180) cc_final: 0.5055 (mtt180) REVERT: K 691 GLU cc_start: 0.6334 (OUTLIER) cc_final: 0.6006 (pp20) REVERT: L 24 LEU cc_start: 0.5491 (mt) cc_final: 0.5280 (mp) REVERT: M 110 LYS cc_start: 0.6514 (mmmt) cc_final: 0.6294 (tppp) REVERT: N 76 ARG cc_start: 0.6043 (ptm-80) cc_final: 0.5799 (ttp80) REVERT: O 29 PHE cc_start: 0.6607 (t80) cc_final: 0.6070 (t80) REVERT: O 133 GLU cc_start: 0.4037 (OUTLIER) cc_final: 0.3493 (OUTLIER) REVERT: P 53 THR cc_start: 0.7594 (OUTLIER) cc_final: 0.7348 (m) REVERT: P 85 MET cc_start: 0.6713 (mmp) cc_final: 0.6025 (mtt) REVERT: Q 35 GLN cc_start: 0.6644 (tt0) cc_final: 0.5850 (tm-30) REVERT: Q 125 GLU cc_start: 0.5662 (OUTLIER) cc_final: 0.5238 (tp30) REVERT: R 15 GLN cc_start: 0.7033 (OUTLIER) cc_final: 0.6826 (mt0) REVERT: R 76 ARG cc_start: 0.6226 (OUTLIER) cc_final: 0.5797 (ptt90) REVERT: R 96 MET cc_start: 0.7318 (tmm) cc_final: 0.7017 (ttp) REVERT: S 46 MET cc_start: 0.6545 (mtm) cc_final: 0.6151 (ptt) outliers start: 163 outliers final: 81 residues processed: 645 average time/residue: 0.6520 time to fit residues: 481.0830 Evaluate side-chains 622 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 99 poor density : 523 time to evaluate : 0.674 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 32 THR Chi-restraints excluded: chain A residue 98 GLU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 5 LYS Chi-restraints excluded: chain C residue 53 ARG Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 165 PHE Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 58 LYS Chi-restraints excluded: chain D residue 114 GLU Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 99 ARG Chi-restraints excluded: chain E residue 112 MET Chi-restraints excluded: chain E residue 135 MET Chi-restraints excluded: chain E residue 146 VAL Chi-restraints excluded: chain F residue 13 ASP Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 63 THR Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 86 ASP Chi-restraints excluded: chain F residue 100 ASP Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 16 ARG Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 112 MET Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 152 LEU Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 65 ILE Chi-restraints excluded: chain H residue 76 ARG Chi-restraints excluded: chain I residue 40 VAL Chi-restraints excluded: chain I residue 50 ILE Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 153 LEU Chi-restraints excluded: chain J residue 21 ARG Chi-restraints excluded: chain J residue 43 MET Chi-restraints excluded: chain J residue 52 SER Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 165 SER Chi-restraints excluded: chain K residue 38 SER Chi-restraints excluded: chain K residue 67 ILE Chi-restraints excluded: chain K residue 234 ARG Chi-restraints excluded: chain K residue 443 VAL Chi-restraints excluded: chain K residue 501 HIS Chi-restraints excluded: chain K residue 554 PHE Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 580 GLU Chi-restraints excluded: chain K residue 590 SER Chi-restraints excluded: chain K residue 666 ARG Chi-restraints excluded: chain K residue 679 ILE Chi-restraints excluded: chain K residue 691 GLU Chi-restraints excluded: chain L residue 29 GLU Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 44 ILE Chi-restraints excluded: chain L residue 65 ILE Chi-restraints excluded: chain L residue 103 ILE Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 141 LEU Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 152 LEU Chi-restraints excluded: chain N residue 15 GLN Chi-restraints excluded: chain N residue 32 ARG Chi-restraints excluded: chain N residue 72 MET Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 53 THR Chi-restraints excluded: chain P residue 64 ASP Chi-restraints excluded: chain P residue 65 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain Q residue 79 GLN Chi-restraints excluded: chain Q residue 89 ILE Chi-restraints excluded: chain Q residue 125 GLU Chi-restraints excluded: chain R residue 15 GLN Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 76 ARG Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 17 ARG Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 64 THR Chi-restraints excluded: chain S residue 66 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 329 random chunks: chunk 321 optimal weight: 5.9990 chunk 140 optimal weight: 1.9990 chunk 56 optimal weight: 2.9990 chunk 169 optimal weight: 9.9990 chunk 107 optimal weight: 5.9990 chunk 33 optimal weight: 0.9990 chunk 129 optimal weight: 10.0000 chunk 1 optimal weight: 0.7980 chunk 49 optimal weight: 0.8980 chunk 206 optimal weight: 7.9990 chunk 26 optimal weight: 5.9990 overall best weight: 1.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 68 ASN ** C 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 114 ASN ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 35 GLN H 117 ASN I 60 GLN J 101 ASN K 26 ASN ** K 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 316 GLN K 383 GLN M 52 GLN ** N 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 35 GLN O 68 ASN P 28 GLN ** R 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 110 ASN R 138 ASN S 63 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4551 r_free = 0.4551 target = 0.226159 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 50)----------------| | r_work = 0.4353 r_free = 0.4353 target = 0.206512 restraints weight = 31177.428| |-----------------------------------------------------------------------------| r_work (start): 0.4351 rms_B_bonded: 1.54 r_work: 0.4245 rms_B_bonded: 2.38 restraints_weight: 0.5000 r_work: 0.4092 rms_B_bonded: 4.31 restraints_weight: 0.2500 r_work (final): 0.4092 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6210 moved from start: 0.3080 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.072 27538 Z= 0.172 Angle : 0.739 12.704 37298 Z= 0.365 Chirality : 0.043 0.279 4096 Planarity : 0.005 0.062 4812 Dihedral : 9.113 93.170 4554 Min Nonbonded Distance : 2.443 Molprobity Statistics. All-atom Clashscore : 16.24 Ramachandran Plot: Outliers : 0.18 % Allowed : 3.36 % Favored : 96.45 % Rotamer: Outliers : 5.91 % Allowed : 29.10 % Favored : 64.98 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.90 (0.15), residues: 3300 helix: 1.26 (0.10), residues: 2616 sheet: 0.03 (1.34), residues: 19 loop : -1.97 (0.24), residues: 665 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG P 76 TYR 0.040 0.002 TYR B 152 PHE 0.018 0.002 PHE K 221 TRP 0.016 0.002 TRP A 59 HIS 0.009 0.001 HIS K 29 Details of bonding type rmsd covalent geometry : bond 0.00392 (27522) covalent geometry : angle 0.73930 (37298) hydrogen bonds : bond 0.04005 ( 1998) hydrogen bonds : angle 4.85784 ( 5952) Misc. bond : bond 0.00068 ( 16) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 712 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 165 poor density : 547 time to evaluate : 0.969 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 98 GLU cc_start: 0.6963 (OUTLIER) cc_final: 0.6694 (pm20) REVERT: A 110 LYS cc_start: 0.7503 (mmmm) cc_final: 0.7151 (mmmt) REVERT: A 111 GLU cc_start: 0.6585 (pm20) cc_final: 0.6340 (pm20) REVERT: B 1 MET cc_start: 0.5927 (ppp) cc_final: 0.5576 (ppp) REVERT: B 2 GLN cc_start: 0.5494 (mm-40) cc_final: 0.5152 (mm-40) REVERT: B 17 LYS cc_start: 0.6263 (pttp) cc_final: 0.5981 (pttp) REVERT: B 27 LEU cc_start: 0.4576 (OUTLIER) cc_final: 0.4323 (pp) REVERT: B 113 LYS cc_start: 0.7992 (OUTLIER) cc_final: 0.7543 (tppp) REVERT: C 5 LYS cc_start: 0.4313 (OUTLIER) cc_final: 0.3947 (mmtt) REVERT: C 25 MET cc_start: 0.6809 (ptm) cc_final: 0.6542 (mmm) REVERT: C 60 GLN cc_start: 0.5726 (OUTLIER) cc_final: 0.5402 (mp10) REVERT: C 82 MET cc_start: 0.4756 (mmm) cc_final: 0.4085 (mpm) REVERT: C 109 MET cc_start: 0.6380 (tpp) cc_final: 0.6080 (tpt) REVERT: C 130 LEU cc_start: 0.7420 (OUTLIER) cc_final: 0.7209 (mp) REVERT: C 146 ILE cc_start: 0.6907 (OUTLIER) cc_final: 0.6101 (pp) REVERT: D 1 MET cc_start: 0.5750 (OUTLIER) cc_final: 0.4385 (ptm) REVERT: D 2 GLN cc_start: 0.4242 (mm-40) cc_final: 0.3951 (mm-40) REVERT: E 38 ARG cc_start: 0.5951 (ttp-110) cc_final: 0.5624 (ttp80) REVERT: E 60 GLU cc_start: 0.6240 (pt0) cc_final: 0.6016 (mp0) REVERT: E 93 ILE cc_start: 0.7124 (OUTLIER) cc_final: 0.6424 (mt) REVERT: E 121 ARG cc_start: 0.5677 (OUTLIER) cc_final: 0.5452 (ppp80) REVERT: F 58 LYS cc_start: 0.6744 (ptmt) cc_final: 0.6444 (ptpt) REVERT: F 100 ASP cc_start: 0.6414 (OUTLIER) cc_final: 0.6194 (t0) REVERT: G 16 ARG cc_start: 0.6712 (OUTLIER) cc_final: 0.6238 (ptm160) REVERT: G 24 ARG cc_start: 0.6010 (ttp-170) cc_final: 0.5566 (ttm170) REVERT: G 28 ASP cc_start: 0.5683 (m-30) cc_final: 0.5425 (m-30) REVERT: G 73 ARG cc_start: 0.5868 (tmm-80) cc_final: 0.5636 (ppp80) REVERT: G 98 GLU cc_start: 0.6309 (pm20) cc_final: 0.5712 (pm20) REVERT: G 127 MET cc_start: 0.6896 (tpp) cc_final: 0.6385 (mpm) REVERT: G 135 MET cc_start: 0.6115 (mmp) cc_final: 0.5620 (mmp) REVERT: H 54 LYS cc_start: 0.7043 (mmtt) cc_final: 0.6785 (ttmm) REVERT: H 100 ASP cc_start: 0.5903 (t70) cc_final: 0.5390 (t0) REVERT: I 13 ARG cc_start: 0.6863 (mtp180) cc_final: 0.6596 (mtp180) REVERT: I 53 LYS cc_start: 0.7559 (mtpt) cc_final: 0.7325 (mtpm) REVERT: J 21 ARG cc_start: 0.1948 (OUTLIER) cc_final: 0.0836 (tpt170) REVERT: J 29 SER cc_start: 0.7941 (t) cc_final: 0.7654 (p) REVERT: J 39 LYS cc_start: 0.7284 (mtmt) cc_final: 0.6871 (mtmm) REVERT: K 166 MET cc_start: 0.5852 (mmp) cc_final: 0.5459 (mmm) REVERT: K 365 ARG cc_start: 0.7637 (ptm-80) cc_final: 0.7305 (ptm160) REVERT: K 388 LEU cc_start: 0.7918 (tp) cc_final: 0.7693 (tp) REVERT: K 463 ASN cc_start: 0.7329 (t0) cc_final: 0.6961 (t0) REVERT: K 502 ARG cc_start: 0.5324 (mtp180) cc_final: 0.5077 (mtt180) REVERT: K 593 GLN cc_start: 0.6771 (mm110) cc_final: 0.6307 (mm-40) REVERT: K 691 GLU cc_start: 0.6432 (OUTLIER) cc_final: 0.6135 (pp20) REVERT: L 24 LEU cc_start: 0.5516 (mt) cc_final: 0.5313 (mp) REVERT: M 73 ARG cc_start: 0.6682 (tmm160) cc_final: 0.6372 (tmm160) REVERT: M 98 GLU cc_start: 0.6110 (OUTLIER) cc_final: 0.5427 (pm20) REVERT: M 110 LYS cc_start: 0.6518 (mmmt) cc_final: 0.6279 (tppp) REVERT: N 76 ARG cc_start: 0.6028 (ptm-80) cc_final: 0.5731 (ttp80) REVERT: N 140 MET cc_start: 0.4114 (OUTLIER) cc_final: 0.3150 (pmm) REVERT: O 29 PHE cc_start: 0.6663 (t80) cc_final: 0.6314 (t80) REVERT: O 133 GLU cc_start: 0.4154 (OUTLIER) cc_final: 0.3634 (OUTLIER) REVERT: P 53 THR cc_start: 0.7560 (OUTLIER) cc_final: 0.7303 (m) REVERT: P 85 MET cc_start: 0.6704 (mmp) cc_final: 0.6024 (mtt) REVERT: P 140 MET cc_start: 0.5558 (ppp) cc_final: 0.5338 (ppp) REVERT: Q 35 GLN cc_start: 0.6668 (tt0) cc_final: 0.5904 (tm-30) REVERT: Q 98 GLU cc_start: 0.5240 (pp20) cc_final: 0.4936 (pp20) REVERT: R 15 GLN cc_start: 0.7045 (OUTLIER) cc_final: 0.6839 (mt0) REVERT: R 76 ARG cc_start: 0.6264 (OUTLIER) cc_final: 0.5828 (ptt90) REVERT: R 96 MET cc_start: 0.7318 (tmm) cc_final: 0.7012 (ttp) REVERT: S 46 MET cc_start: 0.6559 (mtm) cc_final: 0.6143 (ptt) outliers start: 165 outliers final: 88 residues processed: 649 average time/residue: 0.6536 time to fit residues: 486.7104 Evaluate side-chains 633 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 526 time to evaluate : 0.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 32 THR Chi-restraints excluded: chain A residue 71 VAL Chi-restraints excluded: chain A residue 98 GLU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 5 LYS Chi-restraints excluded: chain C residue 60 GLN Chi-restraints excluded: chain C residue 124 LEU Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 165 PHE Chi-restraints excluded: chain D residue 1 MET Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 58 LYS Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 112 MET Chi-restraints excluded: chain E residue 121 ARG Chi-restraints excluded: chain E residue 135 MET Chi-restraints excluded: chain E residue 146 VAL Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 63 THR Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 100 ASP Chi-restraints excluded: chain F residue 140 MET Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 16 ARG Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 92 SER Chi-restraints excluded: chain G residue 112 MET Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 152 LEU Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 65 ILE Chi-restraints excluded: chain H residue 76 ARG Chi-restraints excluded: chain I residue 40 VAL Chi-restraints excluded: chain I residue 50 ILE Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 153 LEU Chi-restraints excluded: chain J residue 21 ARG Chi-restraints excluded: chain J residue 43 MET Chi-restraints excluded: chain J residue 52 SER Chi-restraints excluded: chain J residue 110 LEU Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 165 SER Chi-restraints excluded: chain K residue 38 SER Chi-restraints excluded: chain K residue 67 ILE Chi-restraints excluded: chain K residue 234 ARG Chi-restraints excluded: chain K residue 443 VAL Chi-restraints excluded: chain K residue 476 HIS Chi-restraints excluded: chain K residue 501 HIS Chi-restraints excluded: chain K residue 554 PHE Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 580 GLU Chi-restraints excluded: chain K residue 590 SER Chi-restraints excluded: chain K residue 666 ARG Chi-restraints excluded: chain K residue 679 ILE Chi-restraints excluded: chain K residue 688 THR Chi-restraints excluded: chain K residue 691 GLU Chi-restraints excluded: chain L residue 29 GLU Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 44 ILE Chi-restraints excluded: chain L residue 65 ILE Chi-restraints excluded: chain L residue 109 LEU Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 98 GLU Chi-restraints excluded: chain M residue 152 LEU Chi-restraints excluded: chain N residue 15 GLN Chi-restraints excluded: chain N residue 32 ARG Chi-restraints excluded: chain N residue 72 MET Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 53 THR Chi-restraints excluded: chain P residue 64 ASP Chi-restraints excluded: chain P residue 65 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 79 GLN Chi-restraints excluded: chain Q residue 89 ILE Chi-restraints excluded: chain R residue 15 GLN Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 76 ARG Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 17 ARG Chi-restraints excluded: chain S residue 35 ASN Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 64 THR Chi-restraints excluded: chain S residue 66 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 329 random chunks: chunk 126 optimal weight: 3.9990 chunk 31 optimal weight: 5.9990 chunk 107 optimal weight: 1.9990 chunk 109 optimal weight: 2.9990 chunk 78 optimal weight: 6.9990 chunk 65 optimal weight: 2.9990 chunk 187 optimal weight: 4.9990 chunk 243 optimal weight: 5.9990 chunk 290 optimal weight: 4.9990 chunk 21 optimal weight: 0.1980 chunk 149 optimal weight: 0.9990 overall best weight: 1.8388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 155 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 68 ASN ** C 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 GLN ** F 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 35 GLN H 117 ASN I 60 GLN J 101 ASN K 26 ASN K 29 HIS K 212 GLN K 215 GLN K 383 GLN ** N 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN P 28 GLN P 138 ASN ** R 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 110 ASN R 138 ASN S 63 ASN Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4544 r_free = 0.4544 target = 0.225042 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 48)----------------| | r_work = 0.4344 r_free = 0.4344 target = 0.205121 restraints weight = 31100.380| |-----------------------------------------------------------------------------| r_work (start): 0.4343 rms_B_bonded: 1.54 r_work: 0.4238 rms_B_bonded: 2.37 restraints_weight: 0.5000 r_work: 0.4079 rms_B_bonded: 4.37 restraints_weight: 0.2500 r_work (final): 0.4079 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6232 moved from start: 0.3202 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.071 27538 Z= 0.189 Angle : 0.772 12.401 37298 Z= 0.383 Chirality : 0.044 0.270 4096 Planarity : 0.006 0.062 4812 Dihedral : 9.070 93.112 4552 Min Nonbonded Distance : 2.366 Molprobity Statistics. All-atom Clashscore : 17.54 Ramachandran Plot: Outliers : 0.18 % Allowed : 3.67 % Favored : 96.15 % Rotamer: Outliers : 5.41 % Allowed : 30.00 % Favored : 64.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 0.72 (0.15), residues: 3300 helix: 1.12 (0.10), residues: 2617 sheet: 0.01 (1.31), residues: 19 loop : -2.00 (0.24), residues: 664 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.012 0.001 ARG P 76 TYR 0.039 0.002 TYR L 152 PHE 0.017 0.002 PHE A 150 TRP 0.020 0.002 TRP C 84 HIS 0.015 0.002 HIS K 29 Details of bonding type rmsd covalent geometry : bond 0.00435 (27522) covalent geometry : angle 0.77162 (37298) hydrogen bonds : bond 0.04195 ( 1998) hydrogen bonds : angle 4.97063 ( 5952) Misc. bond : bond 0.00069 ( 16) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 690 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 151 poor density : 539 time to evaluate : 0.928 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 98 GLU cc_start: 0.6979 (OUTLIER) cc_final: 0.6708 (pm20) REVERT: A 111 GLU cc_start: 0.6629 (pm20) cc_final: 0.6383 (pm20) REVERT: B 2 GLN cc_start: 0.5525 (mm-40) cc_final: 0.5257 (mm-40) REVERT: B 17 LYS cc_start: 0.6278 (pttp) cc_final: 0.5982 (pttp) REVERT: B 27 LEU cc_start: 0.4577 (OUTLIER) cc_final: 0.4302 (pp) REVERT: B 73 TYR cc_start: 0.5927 (t80) cc_final: 0.5548 (t80) REVERT: B 113 LYS cc_start: 0.7982 (OUTLIER) cc_final: 0.7498 (tppp) REVERT: B 151 TYR cc_start: 0.5365 (t80) cc_final: 0.4951 (t80) REVERT: C 25 MET cc_start: 0.6725 (ptm) cc_final: 0.6453 (mmm) REVERT: C 60 GLN cc_start: 0.5708 (OUTLIER) cc_final: 0.5395 (mp10) REVERT: C 109 MET cc_start: 0.6493 (tpp) cc_final: 0.6280 (tpt) REVERT: C 130 LEU cc_start: 0.7425 (OUTLIER) cc_final: 0.7210 (mp) REVERT: C 146 ILE cc_start: 0.6957 (OUTLIER) cc_final: 0.6166 (pp) REVERT: E 38 ARG cc_start: 0.6011 (ttp-110) cc_final: 0.5667 (ttp80) REVERT: E 60 GLU cc_start: 0.6423 (pt0) cc_final: 0.6053 (mp0) REVERT: E 93 ILE cc_start: 0.7163 (OUTLIER) cc_final: 0.6449 (mt) REVERT: E 121 ARG cc_start: 0.5764 (OUTLIER) cc_final: 0.5484 (ppp80) REVERT: E 142 ASP cc_start: 0.6427 (m-30) cc_final: 0.5935 (m-30) REVERT: F 58 LYS cc_start: 0.6730 (ptmt) cc_final: 0.6442 (ptpt) REVERT: F 100 ASP cc_start: 0.6483 (OUTLIER) cc_final: 0.6240 (t0) REVERT: G 16 ARG cc_start: 0.6731 (OUTLIER) cc_final: 0.6216 (ptm160) REVERT: G 24 ARG cc_start: 0.5992 (ttp-170) cc_final: 0.5514 (ttm170) REVERT: G 28 ASP cc_start: 0.5701 (m-30) cc_final: 0.5430 (m-30) REVERT: G 41 LYS cc_start: 0.6366 (OUTLIER) cc_final: 0.6148 (mttp) REVERT: G 73 ARG cc_start: 0.5952 (tmm-80) cc_final: 0.5731 (ppp80) REVERT: G 79 GLN cc_start: 0.6175 (OUTLIER) cc_final: 0.5811 (mp10) REVERT: G 98 GLU cc_start: 0.6256 (pm20) cc_final: 0.5742 (pm20) REVERT: G 127 MET cc_start: 0.6953 (tpp) cc_final: 0.5672 (mpt) REVERT: G 142 ASP cc_start: 0.4950 (m-30) cc_final: 0.4660 (m-30) REVERT: G 150 PHE cc_start: 0.6976 (OUTLIER) cc_final: 0.4918 (t80) REVERT: H 42 MET cc_start: 0.4483 (tpt) cc_final: 0.4264 (tpp) REVERT: H 54 LYS cc_start: 0.7100 (mmtt) cc_final: 0.6826 (ttmm) REVERT: H 100 ASP cc_start: 0.5891 (t70) cc_final: 0.5339 (t0) REVERT: I 13 ARG cc_start: 0.6937 (mtp180) cc_final: 0.6657 (mtp180) REVERT: I 152 TYR cc_start: 0.7432 (t80) cc_final: 0.6496 (t80) REVERT: J 21 ARG cc_start: 0.2001 (OUTLIER) cc_final: 0.0976 (tpt170) REVERT: J 29 SER cc_start: 0.7947 (t) cc_final: 0.7666 (m) REVERT: J 39 LYS cc_start: 0.7217 (mtmt) cc_final: 0.6792 (mtmm) REVERT: J 78 ARG cc_start: 0.6995 (mmm-85) cc_final: 0.6631 (mtm-85) REVERT: J 154 ASP cc_start: 0.6615 (OUTLIER) cc_final: 0.6397 (t70) REVERT: K 214 MET cc_start: 0.6773 (mtp) cc_final: 0.6249 (mtp) REVERT: K 365 ARG cc_start: 0.7638 (ptm-80) cc_final: 0.7304 (ptm160) REVERT: K 377 PHE cc_start: 0.7418 (t80) cc_final: 0.7029 (t80) REVERT: K 388 LEU cc_start: 0.7972 (tp) cc_final: 0.7725 (tp) REVERT: K 463 ASN cc_start: 0.7393 (t0) cc_final: 0.7000 (t0) REVERT: K 502 ARG cc_start: 0.5343 (mtp180) cc_final: 0.5108 (mtt180) REVERT: K 691 GLU cc_start: 0.6411 (OUTLIER) cc_final: 0.6174 (pp20) REVERT: L 24 LEU cc_start: 0.5423 (mt) cc_final: 0.5183 (mp) REVERT: M 73 ARG cc_start: 0.6708 (tmm160) cc_final: 0.6371 (tmm160) REVERT: M 98 GLU cc_start: 0.6182 (OUTLIER) cc_final: 0.5471 (pm20) REVERT: M 110 LYS cc_start: 0.6488 (mmmt) cc_final: 0.6274 (tppp) REVERT: N 17 LYS cc_start: 0.6227 (pttm) cc_final: 0.5747 (ptmm) REVERT: N 76 ARG cc_start: 0.5984 (ptm-80) cc_final: 0.5637 (ttp80) REVERT: N 140 MET cc_start: 0.4177 (OUTLIER) cc_final: 0.3528 (pmm) REVERT: O 29 PHE cc_start: 0.6752 (t80) cc_final: 0.6495 (t80) REVERT: O 127 MET cc_start: 0.5826 (mmm) cc_final: 0.5624 (mpm) REVERT: O 133 GLU cc_start: 0.4144 (OUTLIER) cc_final: 0.3752 (mp0) REVERT: P 1 MET cc_start: 0.4324 (OUTLIER) cc_final: 0.3732 (ttt) REVERT: P 53 THR cc_start: 0.7552 (OUTLIER) cc_final: 0.7289 (m) REVERT: P 85 MET cc_start: 0.6769 (mmp) cc_final: 0.6061 (mtt) REVERT: Q 35 GLN cc_start: 0.6682 (tt0) cc_final: 0.5833 (tm-30) REVERT: Q 98 GLU cc_start: 0.5277 (pp20) cc_final: 0.5036 (pp20) REVERT: Q 145 GLU cc_start: 0.4571 (mt-10) cc_final: 0.4307 (pt0) REVERT: R 15 GLN cc_start: 0.7104 (OUTLIER) cc_final: 0.6897 (mt0) REVERT: R 76 ARG cc_start: 0.6272 (OUTLIER) cc_final: 0.5816 (ptt90) REVERT: R 96 MET cc_start: 0.7318 (tmm) cc_final: 0.7028 (ttp) REVERT: R 97 LEU cc_start: 0.8095 (OUTLIER) cc_final: 0.7629 (tp) REVERT: S 46 MET cc_start: 0.6637 (mtm) cc_final: 0.6214 (ptt) outliers start: 151 outliers final: 84 residues processed: 630 average time/residue: 0.6796 time to fit residues: 490.0746 Evaluate side-chains 630 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 108 poor density : 522 time to evaluate : 0.884 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 32 THR Chi-restraints excluded: chain A residue 71 VAL Chi-restraints excluded: chain A residue 98 GLU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 60 GLN Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 153 ILE Chi-restraints excluded: chain C residue 165 PHE Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 58 LYS Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 112 MET Chi-restraints excluded: chain E residue 121 ARG Chi-restraints excluded: chain E residue 146 VAL Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 63 THR Chi-restraints excluded: chain F residue 65 ILE Chi-restraints excluded: chain F residue 100 ASP Chi-restraints excluded: chain F residue 140 MET Chi-restraints excluded: chain G residue 5 THR Chi-restraints excluded: chain G residue 16 ARG Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 41 LYS Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 86 VAL Chi-restraints excluded: chain G residue 92 SER Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 150 PHE Chi-restraints excluded: chain G residue 152 LEU Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 65 ILE Chi-restraints excluded: chain H residue 76 ARG Chi-restraints excluded: chain I residue 40 VAL Chi-restraints excluded: chain I residue 50 ILE Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 130 LEU Chi-restraints excluded: chain I residue 153 LEU Chi-restraints excluded: chain J residue 21 ARG Chi-restraints excluded: chain J residue 43 MET Chi-restraints excluded: chain J residue 52 SER Chi-restraints excluded: chain J residue 110 LEU Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 154 ASP Chi-restraints excluded: chain J residue 165 SER Chi-restraints excluded: chain K residue 38 SER Chi-restraints excluded: chain K residue 67 ILE Chi-restraints excluded: chain K residue 234 ARG Chi-restraints excluded: chain K residue 443 VAL Chi-restraints excluded: chain K residue 476 HIS Chi-restraints excluded: chain K residue 501 HIS Chi-restraints excluded: chain K residue 554 PHE Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 580 GLU Chi-restraints excluded: chain K residue 590 SER Chi-restraints excluded: chain K residue 666 ARG Chi-restraints excluded: chain K residue 679 ILE Chi-restraints excluded: chain K residue 688 THR Chi-restraints excluded: chain K residue 691 GLU Chi-restraints excluded: chain L residue 29 GLU Chi-restraints excluded: chain L residue 43 THR Chi-restraints excluded: chain L residue 44 ILE Chi-restraints excluded: chain L residue 65 ILE Chi-restraints excluded: chain L residue 109 LEU Chi-restraints excluded: chain L residue 140 MET Chi-restraints excluded: chain L residue 141 LEU Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 65 THR Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 98 GLU Chi-restraints excluded: chain M residue 152 LEU Chi-restraints excluded: chain N residue 15 GLN Chi-restraints excluded: chain N residue 32 ARG Chi-restraints excluded: chain N residue 72 MET Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain O residue 5 THR Chi-restraints excluded: chain O residue 71 VAL Chi-restraints excluded: chain O residue 75 THR Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain P residue 1 MET Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 53 THR Chi-restraints excluded: chain P residue 65 ILE Chi-restraints excluded: chain P residue 66 THR Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 79 GLN Chi-restraints excluded: chain Q residue 89 ILE Chi-restraints excluded: chain R residue 15 GLN Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 76 ARG Chi-restraints excluded: chain R residue 97 LEU Chi-restraints excluded: chain R residue 108 VAL Chi-restraints excluded: chain R residue 114 GLU Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 17 ARG Chi-restraints excluded: chain S residue 35 ASN Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 66 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 329 random chunks: chunk 6 optimal weight: 0.0670 chunk 133 optimal weight: 2.9990 chunk 274 optimal weight: 0.6980 chunk 204 optimal weight: 1.9990 chunk 80 optimal weight: 0.9980 chunk 281 optimal weight: 0.6980 chunk 272 optimal weight: 4.9990 chunk 302 optimal weight: 1.9990 chunk 325 optimal weight: 1.9990 chunk 40 optimal weight: 6.9990 chunk 134 optimal weight: 0.9980 overall best weight: 0.6918 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 68 ASN ** C 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 10 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 155 GLN ** F 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 35 GLN G 79 GLN H 117 ASN J 101 ASN J 102 ASN K 26 ASN ** K 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 383 GLN ** N 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 68 ASN P 28 GLN ** R 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 ASN S 63 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4571 r_free = 0.4571 target = 0.228234 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 47)----------------| | r_work = 0.4376 r_free = 0.4376 target = 0.208758 restraints weight = 31124.638| |-----------------------------------------------------------------------------| r_work (start): 0.4379 rms_B_bonded: 1.54 r_work: 0.4270 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.4120 rms_B_bonded: 4.36 restraints_weight: 0.2500 r_work (final): 0.4120 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6166 moved from start: 0.3288 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 27538 Z= 0.144 Angle : 0.726 12.501 37298 Z= 0.360 Chirality : 0.042 0.317 4096 Planarity : 0.005 0.061 4812 Dihedral : 9.075 90.183 4551 Min Nonbonded Distance : 2.401 Molprobity Statistics. All-atom Clashscore : 15.92 Ramachandran Plot: Outliers : 0.09 % Allowed : 3.33 % Favored : 96.58 % Rotamer: Outliers : 3.84 % Allowed : 31.79 % Favored : 64.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.06 (0.15), residues: 3300 helix: 1.35 (0.10), residues: 2627 sheet: 0.15 (1.36), residues: 19 loop : -1.86 (0.24), residues: 654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.011 0.001 ARG P 76 TYR 0.035 0.002 TYR H 91 PHE 0.018 0.001 PHE F 31 TRP 0.020 0.001 TRP C 84 HIS 0.011 0.001 HIS K 29 Details of bonding type rmsd covalent geometry : bond 0.00322 (27522) covalent geometry : angle 0.72584 (37298) hydrogen bonds : bond 0.03752 ( 1998) hydrogen bonds : angle 4.79694 ( 5952) Misc. bond : bond 0.00042 ( 16) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6600 Ramachandran restraints generated. 3300 Oldfield, 0 Emsley, 3300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 654 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 107 poor density : 547 time to evaluate : 0.694 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 22 GLU cc_start: 0.5606 (mp0) cc_final: 0.5287 (pm20) REVERT: A 98 GLU cc_start: 0.6763 (OUTLIER) cc_final: 0.6518 (pm20) REVERT: A 110 LYS cc_start: 0.7462 (mmmt) cc_final: 0.7119 (mmmt) REVERT: B 17 LYS cc_start: 0.6275 (pttp) cc_final: 0.6003 (pttp) REVERT: B 27 LEU cc_start: 0.4649 (OUTLIER) cc_final: 0.4421 (pp) REVERT: B 113 LYS cc_start: 0.7863 (OUTLIER) cc_final: 0.7479 (tppp) REVERT: C 25 MET cc_start: 0.6619 (ptm) cc_final: 0.6361 (mmm) REVERT: C 79 GLN cc_start: 0.6167 (OUTLIER) cc_final: 0.5871 (mm110) REVERT: C 82 MET cc_start: 0.4723 (mmm) cc_final: 0.4120 (mpm) REVERT: C 98 ASP cc_start: 0.6299 (p0) cc_final: 0.5695 (p0) REVERT: C 109 MET cc_start: 0.6291 (tpp) cc_final: 0.6028 (tpt) REVERT: C 130 LEU cc_start: 0.7428 (OUTLIER) cc_final: 0.7227 (mp) REVERT: C 146 ILE cc_start: 0.6944 (OUTLIER) cc_final: 0.6112 (pp) REVERT: D 33 SER cc_start: 0.6768 (p) cc_final: 0.6529 (m) REVERT: D 58 LYS cc_start: 0.7093 (OUTLIER) cc_final: 0.6850 (ptmt) REVERT: D 100 ASP cc_start: 0.6294 (t70) cc_final: 0.5508 (m-30) REVERT: E 57 LYS cc_start: 0.6826 (tptt) cc_final: 0.6595 (tptp) REVERT: E 60 GLU cc_start: 0.6222 (pt0) cc_final: 0.5894 (mp0) REVERT: E 93 ILE cc_start: 0.7045 (OUTLIER) cc_final: 0.6317 (mt) REVERT: E 121 ARG cc_start: 0.5717 (OUTLIER) cc_final: 0.5397 (ppp80) REVERT: F 58 LYS cc_start: 0.6778 (ptmt) cc_final: 0.6479 (ptpt) REVERT: F 100 ASP cc_start: 0.6365 (OUTLIER) cc_final: 0.6142 (t0) REVERT: G 16 ARG cc_start: 0.6598 (OUTLIER) cc_final: 0.6284 (ptm160) REVERT: G 24 ARG cc_start: 0.6003 (ttp-170) cc_final: 0.5567 (ttm170) REVERT: G 28 ASP cc_start: 0.5604 (m-30) cc_final: 0.5370 (m-30) REVERT: G 73 ARG cc_start: 0.5765 (tmm-80) cc_final: 0.5548 (ppp80) REVERT: G 98 GLU cc_start: 0.6169 (pm20) cc_final: 0.5637 (pm20) REVERT: G 125 GLU cc_start: 0.5932 (tm-30) cc_final: 0.5605 (pt0) REVERT: G 127 MET cc_start: 0.6868 (tpp) cc_final: 0.6349 (mpm) REVERT: G 135 MET cc_start: 0.6062 (mmp) cc_final: 0.5618 (mmp) REVERT: H 54 LYS cc_start: 0.7000 (mmtt) cc_final: 0.6724 (ttmm) REVERT: H 76 ARG cc_start: 0.5652 (OUTLIER) cc_final: 0.5439 (ppp-140) REVERT: I 73 GLN cc_start: 0.7112 (tt0) cc_final: 0.6899 (tt0) REVERT: I 137 MET cc_start: 0.5799 (mtt) cc_final: 0.5506 (mtp) REVERT: J 21 ARG cc_start: 0.1948 (OUTLIER) cc_final: 0.0855 (tpt170) REVERT: J 29 SER cc_start: 0.7884 (t) cc_final: 0.7638 (p) REVERT: J 39 LYS cc_start: 0.7335 (mtmt) cc_final: 0.6919 (mtmm) REVERT: J 78 ARG cc_start: 0.6975 (mmm-85) cc_final: 0.6698 (mtm-85) REVERT: J 141 ARG cc_start: 0.6773 (mtp85) cc_final: 0.6363 (ttm170) REVERT: K 162 MET cc_start: 0.5349 (mmt) cc_final: 0.5034 (mmm) REVERT: K 166 MET cc_start: 0.5577 (mmp) cc_final: 0.5371 (mmm) REVERT: K 214 MET cc_start: 0.6679 (mtp) cc_final: 0.6277 (mtp) REVERT: K 365 ARG cc_start: 0.7607 (ptm-80) cc_final: 0.7236 (ptm160) REVERT: K 377 PHE cc_start: 0.7384 (t80) cc_final: 0.6990 (t80) REVERT: K 388 LEU cc_start: 0.8011 (tp) cc_final: 0.7722 (tp) REVERT: K 463 ASN cc_start: 0.7325 (t0) cc_final: 0.7001 (t0) REVERT: K 593 GLN cc_start: 0.6994 (mm110) cc_final: 0.6668 (mm110) REVERT: K 691 GLU cc_start: 0.6350 (OUTLIER) cc_final: 0.6148 (pp20) REVERT: L 24 LEU cc_start: 0.5399 (mt) cc_final: 0.5165 (mp) REVERT: M 73 ARG cc_start: 0.6659 (tmm160) cc_final: 0.6429 (tmm160) REVERT: N 17 LYS cc_start: 0.5930 (pttm) cc_final: 0.5635 (ptmm) REVERT: N 76 ARG cc_start: 0.5870 (ptm-80) cc_final: 0.5645 (ttp80) REVERT: N 140 MET cc_start: 0.4155 (OUTLIER) cc_final: 0.3528 (pmm) REVERT: O 29 PHE cc_start: 0.6756 (t80) cc_final: 0.6246 (t80) REVERT: O 68 ASN cc_start: 0.5139 (OUTLIER) cc_final: 0.4811 (p0) REVERT: O 118 ILE cc_start: 0.5203 (OUTLIER) cc_final: 0.4931 (mt) REVERT: O 133 GLU cc_start: 0.4089 (OUTLIER) cc_final: 0.3683 (mp0) REVERT: P 1 MET cc_start: 0.4135 (tmt) cc_final: 0.3065 (tmt) REVERT: P 28 GLN cc_start: 0.5506 (OUTLIER) cc_final: 0.4720 (mp-120) REVERT: P 53 THR cc_start: 0.7527 (OUTLIER) cc_final: 0.7260 (m) REVERT: P 85 MET cc_start: 0.6722 (mmp) cc_final: 0.5920 (mtt) REVERT: P 140 MET cc_start: 0.5539 (ppp) cc_final: 0.5293 (ppp) REVERT: Q 35 GLN cc_start: 0.6629 (tt0) cc_final: 0.5890 (tm-30) REVERT: Q 98 GLU cc_start: 0.5301 (pp20) cc_final: 0.4926 (pp20) REVERT: Q 152 LEU cc_start: 0.6041 (tt) cc_final: 0.5781 (tp) REVERT: R 15 GLN cc_start: 0.7000 (OUTLIER) cc_final: 0.6673 (mp10) REVERT: R 76 ARG cc_start: 0.6184 (OUTLIER) cc_final: 0.5751 (ptt90) REVERT: R 96 MET cc_start: 0.7185 (tmm) cc_final: 0.6967 (ttp) REVERT: S 46 MET cc_start: 0.6583 (mtm) cc_final: 0.6203 (ptt) outliers start: 107 outliers final: 59 residues processed: 615 average time/residue: 0.6565 time to fit residues: 462.8846 Evaluate side-chains 594 residues out of total 2792 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 81 poor density : 513 time to evaluate : 0.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 30 VAL Chi-restraints excluded: chain A residue 32 THR Chi-restraints excluded: chain A residue 71 VAL Chi-restraints excluded: chain A residue 98 GLU Chi-restraints excluded: chain A residue 154 ILE Chi-restraints excluded: chain B residue 27 LEU Chi-restraints excluded: chain B residue 109 LEU Chi-restraints excluded: chain B residue 113 LYS Chi-restraints excluded: chain C residue 79 GLN Chi-restraints excluded: chain C residue 130 LEU Chi-restraints excluded: chain C residue 146 ILE Chi-restraints excluded: chain C residue 165 PHE Chi-restraints excluded: chain D residue 19 LEU Chi-restraints excluded: chain D residue 58 LYS Chi-restraints excluded: chain E residue 23 LEU Chi-restraints excluded: chain E residue 93 ILE Chi-restraints excluded: chain E residue 112 MET Chi-restraints excluded: chain E residue 121 ARG Chi-restraints excluded: chain F residue 36 LEU Chi-restraints excluded: chain F residue 63 THR Chi-restraints excluded: chain F residue 100 ASP Chi-restraints excluded: chain G residue 16 ARG Chi-restraints excluded: chain G residue 30 VAL Chi-restraints excluded: chain G residue 79 GLN Chi-restraints excluded: chain G residue 130 LEU Chi-restraints excluded: chain G residue 153 ILE Chi-restraints excluded: chain H residue 36 LEU Chi-restraints excluded: chain H residue 65 ILE Chi-restraints excluded: chain H residue 76 ARG Chi-restraints excluded: chain I residue 15 VAL Chi-restraints excluded: chain I residue 40 VAL Chi-restraints excluded: chain I residue 65 THR Chi-restraints excluded: chain I residue 153 LEU Chi-restraints excluded: chain J residue 21 ARG Chi-restraints excluded: chain J residue 52 SER Chi-restraints excluded: chain J residue 110 LEU Chi-restraints excluded: chain J residue 153 ILE Chi-restraints excluded: chain J residue 165 SER Chi-restraints excluded: chain K residue 38 SER Chi-restraints excluded: chain K residue 67 ILE Chi-restraints excluded: chain K residue 443 VAL Chi-restraints excluded: chain K residue 476 HIS Chi-restraints excluded: chain K residue 554 PHE Chi-restraints excluded: chain K residue 578 VAL Chi-restraints excluded: chain K residue 590 SER Chi-restraints excluded: chain K residue 666 ARG Chi-restraints excluded: chain K residue 679 ILE Chi-restraints excluded: chain K residue 688 THR Chi-restraints excluded: chain K residue 691 GLU Chi-restraints excluded: chain L residue 29 GLU Chi-restraints excluded: chain L residue 44 ILE Chi-restraints excluded: chain L residue 109 LEU Chi-restraints excluded: chain L residue 141 LEU Chi-restraints excluded: chain L residue 149 VAL Chi-restraints excluded: chain M residue 71 VAL Chi-restraints excluded: chain M residue 152 LEU Chi-restraints excluded: chain N residue 15 GLN Chi-restraints excluded: chain N residue 32 ARG Chi-restraints excluded: chain N residue 82 ILE Chi-restraints excluded: chain N residue 140 MET Chi-restraints excluded: chain O residue 68 ASN Chi-restraints excluded: chain O residue 102 GLU Chi-restraints excluded: chain O residue 118 ILE Chi-restraints excluded: chain O residue 123 ILE Chi-restraints excluded: chain O residue 133 GLU Chi-restraints excluded: chain P residue 28 GLN Chi-restraints excluded: chain P residue 36 LEU Chi-restraints excluded: chain P residue 53 THR Chi-restraints excluded: chain P residue 64 ASP Chi-restraints excluded: chain P residue 65 ILE Chi-restraints excluded: chain P residue 112 LEU Chi-restraints excluded: chain Q residue 3 LEU Chi-restraints excluded: chain Q residue 79 GLN Chi-restraints excluded: chain R residue 15 GLN Chi-restraints excluded: chain R residue 43 THR Chi-restraints excluded: chain R residue 49 SER Chi-restraints excluded: chain R residue 76 ARG Chi-restraints excluded: chain R residue 149 VAL Chi-restraints excluded: chain S residue 35 ASN Chi-restraints excluded: chain S residue 49 THR Chi-restraints excluded: chain S residue 66 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 329 random chunks: chunk 98 optimal weight: 1.9990 chunk 23 optimal weight: 0.8980 chunk 36 optimal weight: 6.9990 chunk 238 optimal weight: 3.9990 chunk 110 optimal weight: 1.9990 chunk 236 optimal weight: 8.9990 chunk 59 optimal weight: 0.7980 chunk 0 optimal weight: 10.0000 chunk 306 optimal weight: 0.7980 chunk 3 optimal weight: 4.9990 chunk 197 optimal weight: 10.0000 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: C 68 ASN ** C 79 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 10 ASN ** E 122 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 79 GLN H 117 ASN H 131 GLN ** I 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 101 ASN K 26 ASN ** K 29 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 383 GLN ** K 593 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 28 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 52 GLN ** N 47 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 35 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 15 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 138 ASN S 63 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4569 r_free = 0.4569 target = 0.228039 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 51)----------------| | r_work = 0.4376 r_free = 0.4376 target = 0.208716 restraints weight = 30912.320| |-----------------------------------------------------------------------------| r_work (start): 0.4379 rms_B_bonded: 1.52 r_work: 0.4270 rms_B_bonded: 2.42 restraints_weight: 0.5000 r_work: 0.4120 rms_B_bonded: 4.35 restraints_weight: 0.2500 r_work (final): 0.4120 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6169 moved from start: 0.3322 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.126 27538 Z= 0.191 Angle : 0.917 59.200 37298 Z= 0.504 Chirality : 0.045 0.958 4096 Planarity : 0.005 0.083 4812 Dihedral : 9.074 90.178 4550 Min Nonbonded Distance : 2.100 Molprobity Statistics. All-atom Clashscore : 18.83 Ramachandran Plot: Outliers : 0.15 % Allowed : 3.21 % Favored : 96.64 % Rotamer: Outliers : 3.37 % Allowed : 32.65 % Favored : 63.98 % Cbeta Deviations : 0.06 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.93 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 1.06 (0.15), residues: 3300 helix: 1.35 (0.10), residues: 2627 sheet: 0.17 (1.37), residues: 19 loop : -1.87 (0.24), residues: 654 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.010 0.001 ARG C 27 TYR 0.031 0.002 TYR H 91 PHE 0.017 0.001 PHE K 221 TRP 0.020 0.001 TRP C 84 HIS 0.009 0.001 HIS K 29 Details of bonding type rmsd covalent geometry : bond 0.00421 (27522) covalent geometry : angle 0.91684 (37298) hydrogen bonds : bond 0.03772 ( 1998) hydrogen bonds : angle 4.80220 ( 5952) Misc. bond : bond 0.00061 ( 16) Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 10545.42 seconds wall clock time: 180 minutes 3.23 seconds (10803.23 seconds total)