Starting phenix.real_space_refine on Wed Mar 20 08:53:05 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qym_4679/03_2024/6qym_4679.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qym_4679/03_2024/6qym_4679.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.6 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qym_4679/03_2024/6qym_4679.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qym_4679/03_2024/6qym_4679.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qym_4679/03_2024/6qym_4679.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6qym_4679/03_2024/6qym_4679.pdb" } resolution = 3.6 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs Origin is already at (0, 0, 0), no shifts will be applied ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.001 sd= 0.062 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 84 5.16 5 C 17148 2.51 5 N 4512 2.21 5 O 5136 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 26880 Number of models: 1 Model: "" Number of chains: 12 Chain: "0a" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0b" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0c" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0d" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0e" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0f" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0g" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0h" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0i" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0j" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0k" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Chain: "0l" Number of atoms: 2240 Number of conformers: 1 Conformer: "" Number of residues, atoms: 280, 2240 Classifications: {'peptide': 280} Incomplete info: {'truncation_to_alanine': 16} Link IDs: {'PTRANS': 10, 'TRANS': 269} Chain breaks: 1 Unresolved non-hydrogen bonds: 59 Unresolved non-hydrogen angles: 73 Unresolved non-hydrogen dihedrals: 45 Unresolved non-hydrogen chiralities: 4 Planarities with less than four sites: {'GLN:plan1': 3, 'GLU:plan': 3, 'ARG:plan': 3, 'ASN:plan1': 1} Unresolved non-hydrogen planarities: 42 Time building chain proxies: 13.05, per 1000 atoms: 0.49 Number of scatterers: 26880 At special positions: 0 Unit cell: (150.96, 150.96, 107.44, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 84 16.00 O 5136 8.00 N 4512 7.00 C 17148 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 - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 9.75 Conformation dependent library (CDL) restraints added in 4.8 seconds 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6480 Finding SS restraints... Secondary structure from input PDB file: 108 helices and 48 sheets defined 50.4% alpha, 14.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.52 Creating SS restraints... Processing helix chain '0a' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0a 22 " --> pdb=" O GLN0a 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0a 25 " --> pdb=" O ASN0a 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0a 26 " --> pdb=" O ARG0a 22 " (cutoff:3.500A) Processing helix chain '0a' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0a 56 " --> pdb=" O PHE0a 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0a 58 " --> pdb=" O GLU0a 54 " (cutoff:3.500A) Processing helix chain '0a' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0a 135 " --> pdb=" O THR0a 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0a 136 " --> pdb=" O PRO0a 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0a 137 " --> pdb=" O THR0a 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0a 140 " --> pdb=" O LEU0a 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0a 142 " --> pdb=" O ALA0a 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0a 143 " --> pdb=" O ALA0a 139 " (cutoff:3.500A) Processing helix chain '0a' and resid 164 through 166 No H-bonds generated for 'chain '0a' and resid 164 through 166' Processing helix chain '0a' and resid 167 through 180 Processing helix chain '0a' and resid 192 through 194 No H-bonds generated for 'chain '0a' and resid 192 through 194' Processing helix chain '0a' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0a 211 " --> pdb=" O VAL0a 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0a 212 " --> pdb=" O ASP0a 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0a 213 " --> pdb=" O LYS0a 209 " (cutoff:3.500A) Processing helix chain '0a' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0a 251 " --> pdb=" O ASP0a 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0a 256 " --> pdb=" O SER0a 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0a 257 " --> pdb=" O SER0a 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0a 258 " --> pdb=" O GLY0a 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0a 259 " --> pdb=" O THR0a 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0a 260 " --> pdb=" O VAL0a 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0a 264 " --> pdb=" O SER0a 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0a 267 " --> pdb=" O GLU0a 263 " (cutoff:3.500A) Processing helix chain '0a' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0a 295 " --> pdb=" O GLU0a 291 " (cutoff:3.500A) Processing helix chain '0b' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0b 22 " --> pdb=" O GLN0b 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0b 25 " --> pdb=" O ASN0b 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0b 26 " --> pdb=" O ARG0b 22 " (cutoff:3.500A) Processing helix chain '0b' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0b 56 " --> pdb=" O PHE0b 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0b 58 " --> pdb=" O GLU0b 54 " (cutoff:3.500A) Processing helix chain '0b' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0b 135 " --> pdb=" O THR0b 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0b 136 " --> pdb=" O PRO0b 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0b 137 " --> pdb=" O THR0b 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0b 140 " --> pdb=" O LEU0b 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0b 142 " --> pdb=" O ALA0b 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0b 143 " --> pdb=" O ALA0b 139 " (cutoff:3.500A) Processing helix chain '0b' and resid 164 through 166 No H-bonds generated for 'chain '0b' and resid 164 through 166' Processing helix chain '0b' and resid 167 through 180 Processing helix chain '0b' and resid 192 through 194 No H-bonds generated for 'chain '0b' and resid 192 through 194' Processing helix chain '0b' and resid 206 through 226 removed outlier: 3.626A pdb=" N ASN0b 211 " --> pdb=" O VAL0b 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0b 212 " --> pdb=" O ASP0b 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0b 213 " --> pdb=" O LYS0b 209 " (cutoff:3.500A) Processing helix chain '0b' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0b 251 " --> pdb=" O ASP0b 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0b 256 " --> pdb=" O SER0b 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0b 257 " --> pdb=" O SER0b 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0b 258 " --> pdb=" O GLY0b 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0b 259 " --> pdb=" O THR0b 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0b 260 " --> pdb=" O VAL0b 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0b 264 " --> pdb=" O SER0b 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0b 267 " --> pdb=" O GLU0b 263 " (cutoff:3.500A) Processing helix chain '0b' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0b 295 " --> pdb=" O GLU0b 291 " (cutoff:3.500A) Processing helix chain '0c' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0c 22 " --> pdb=" O GLN0c 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0c 25 " --> pdb=" O ASN0c 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0c 26 " --> pdb=" O ARG0c 22 " (cutoff:3.500A) Processing helix chain '0c' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0c 56 " --> pdb=" O PHE0c 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0c 58 " --> pdb=" O GLU0c 54 " (cutoff:3.500A) Processing helix chain '0c' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0c 135 " --> pdb=" O THR0c 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0c 136 " --> pdb=" O PRO0c 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0c 137 " --> pdb=" O THR0c 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0c 140 " --> pdb=" O LEU0c 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0c 142 " --> pdb=" O ALA0c 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0c 143 " --> pdb=" O ALA0c 139 " (cutoff:3.500A) Processing helix chain '0c' and resid 164 through 166 No H-bonds generated for 'chain '0c' and resid 164 through 166' Processing helix chain '0c' and resid 167 through 180 Processing helix chain '0c' and resid 192 through 194 No H-bonds generated for 'chain '0c' and resid 192 through 194' Processing helix chain '0c' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0c 211 " --> pdb=" O VAL0c 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0c 212 " --> pdb=" O ASP0c 208 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN0c 213 " --> pdb=" O LYS0c 209 " (cutoff:3.500A) Processing helix chain '0c' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0c 251 " --> pdb=" O ASP0c 247 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL0c 256 " --> pdb=" O SER0c 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0c 257 " --> pdb=" O SER0c 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0c 258 " --> pdb=" O GLY0c 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0c 259 " --> pdb=" O THR0c 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0c 260 " --> pdb=" O VAL0c 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0c 264 " --> pdb=" O SER0c 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0c 267 " --> pdb=" O GLU0c 263 " (cutoff:3.500A) Processing helix chain '0c' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0c 295 " --> pdb=" O GLU0c 291 " (cutoff:3.500A) Processing helix chain '0d' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0d 22 " --> pdb=" O GLN0d 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0d 25 " --> pdb=" O ASN0d 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0d 26 " --> pdb=" O ARG0d 22 " (cutoff:3.500A) Processing helix chain '0d' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0d 56 " --> pdb=" O PHE0d 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0d 58 " --> pdb=" O GLU0d 54 " (cutoff:3.500A) Processing helix chain '0d' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0d 135 " --> pdb=" O THR0d 131 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU0d 136 " --> pdb=" O PRO0d 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0d 137 " --> pdb=" O THR0d 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0d 140 " --> pdb=" O LEU0d 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0d 142 " --> pdb=" O ALA0d 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0d 143 " --> pdb=" O ALA0d 139 " (cutoff:3.500A) Processing helix chain '0d' and resid 164 through 166 No H-bonds generated for 'chain '0d' and resid 164 through 166' Processing helix chain '0d' and resid 167 through 180 Processing helix chain '0d' and resid 192 through 194 No H-bonds generated for 'chain '0d' and resid 192 through 194' Processing helix chain '0d' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0d 211 " --> pdb=" O VAL0d 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0d 212 " --> pdb=" O ASP0d 208 " (cutoff:3.500A) removed outlier: 3.571A pdb=" N GLN0d 213 " --> pdb=" O LYS0d 209 " (cutoff:3.500A) Processing helix chain '0d' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0d 251 " --> pdb=" O ASP0d 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0d 256 " --> pdb=" O SER0d 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0d 257 " --> pdb=" O SER0d 253 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU0d 258 " --> pdb=" O GLY0d 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0d 259 " --> pdb=" O THR0d 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0d 260 " --> pdb=" O VAL0d 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0d 264 " --> pdb=" O SER0d 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0d 267 " --> pdb=" O GLU0d 263 " (cutoff:3.500A) Processing helix chain '0d' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0d 295 " --> pdb=" O GLU0d 291 " (cutoff:3.500A) Processing helix chain '0e' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0e 22 " --> pdb=" O GLN0e 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0e 25 " --> pdb=" O ASN0e 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0e 26 " --> pdb=" O ARG0e 22 " (cutoff:3.500A) Processing helix chain '0e' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0e 56 " --> pdb=" O PHE0e 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0e 58 " --> pdb=" O GLU0e 54 " (cutoff:3.500A) Processing helix chain '0e' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0e 135 " --> pdb=" O THR0e 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0e 136 " --> pdb=" O PRO0e 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0e 137 " --> pdb=" O THR0e 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0e 140 " --> pdb=" O LEU0e 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0e 142 " --> pdb=" O ALA0e 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0e 143 " --> pdb=" O ALA0e 139 " (cutoff:3.500A) Processing helix chain '0e' and resid 164 through 166 No H-bonds generated for 'chain '0e' and resid 164 through 166' Processing helix chain '0e' and resid 167 through 180 Processing helix chain '0e' and resid 192 through 194 No H-bonds generated for 'chain '0e' and resid 192 through 194' Processing helix chain '0e' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0e 211 " --> pdb=" O VAL0e 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0e 212 " --> pdb=" O ASP0e 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0e 213 " --> pdb=" O LYS0e 209 " (cutoff:3.500A) Processing helix chain '0e' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0e 251 " --> pdb=" O ASP0e 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0e 256 " --> pdb=" O SER0e 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0e 257 " --> pdb=" O SER0e 253 " (cutoff:3.500A) removed outlier: 4.008A pdb=" N LEU0e 258 " --> pdb=" O GLY0e 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0e 259 " --> pdb=" O THR0e 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0e 260 " --> pdb=" O VAL0e 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0e 264 " --> pdb=" O SER0e 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0e 267 " --> pdb=" O GLU0e 263 " (cutoff:3.500A) Processing helix chain '0e' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0e 295 " --> pdb=" O GLU0e 291 " (cutoff:3.500A) Processing helix chain '0f' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0f 22 " --> pdb=" O GLN0f 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0f 25 " --> pdb=" O ASN0f 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0f 26 " --> pdb=" O ARG0f 22 " (cutoff:3.500A) Processing helix chain '0f' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0f 56 " --> pdb=" O PHE0f 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0f 58 " --> pdb=" O GLU0f 54 " (cutoff:3.500A) Processing helix chain '0f' and resid 130 through 154 removed outlier: 3.539A pdb=" N GLU0f 135 " --> pdb=" O THR0f 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0f 136 " --> pdb=" O PRO0f 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0f 137 " --> pdb=" O THR0f 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0f 140 " --> pdb=" O LEU0f 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0f 142 " --> pdb=" O ALA0f 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0f 143 " --> pdb=" O ALA0f 139 " (cutoff:3.500A) Processing helix chain '0f' and resid 164 through 166 No H-bonds generated for 'chain '0f' and resid 164 through 166' Processing helix chain '0f' and resid 167 through 180 Processing helix chain '0f' and resid 192 through 194 No H-bonds generated for 'chain '0f' and resid 192 through 194' Processing helix chain '0f' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0f 211 " --> pdb=" O VAL0f 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0f 212 " --> pdb=" O ASP0f 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0f 213 " --> pdb=" O LYS0f 209 " (cutoff:3.500A) Processing helix chain '0f' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0f 251 " --> pdb=" O ASP0f 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0f 256 " --> pdb=" O SER0f 252 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE0f 257 " --> pdb=" O SER0f 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0f 258 " --> pdb=" O GLY0f 254 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYS0f 259 " --> pdb=" O THR0f 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0f 260 " --> pdb=" O VAL0f 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0f 264 " --> pdb=" O SER0f 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0f 267 " --> pdb=" O GLU0f 263 " (cutoff:3.500A) Processing helix chain '0f' and resid 284 through 297 removed outlier: 4.096A pdb=" N ILE0f 295 " --> pdb=" O GLU0f 291 " (cutoff:3.500A) Processing helix chain '0g' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0g 22 " --> pdb=" O GLN0g 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0g 25 " --> pdb=" O ASN0g 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0g 26 " --> pdb=" O ARG0g 22 " (cutoff:3.500A) Processing helix chain '0g' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0g 56 " --> pdb=" O PHE0g 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0g 58 " --> pdb=" O GLU0g 54 " (cutoff:3.500A) Processing helix chain '0g' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0g 135 " --> pdb=" O THR0g 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0g 136 " --> pdb=" O PRO0g 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0g 137 " --> pdb=" O THR0g 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0g 140 " --> pdb=" O LEU0g 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0g 142 " --> pdb=" O ALA0g 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0g 143 " --> pdb=" O ALA0g 139 " (cutoff:3.500A) Processing helix chain '0g' and resid 164 through 166 No H-bonds generated for 'chain '0g' and resid 164 through 166' Processing helix chain '0g' and resid 167 through 180 Processing helix chain '0g' and resid 192 through 194 No H-bonds generated for 'chain '0g' and resid 192 through 194' Processing helix chain '0g' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0g 211 " --> pdb=" O VAL0g 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0g 212 " --> pdb=" O ASP0g 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0g 213 " --> pdb=" O LYS0g 209 " (cutoff:3.500A) Processing helix chain '0g' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0g 251 " --> pdb=" O ASP0g 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0g 256 " --> pdb=" O SER0g 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0g 257 " --> pdb=" O SER0g 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0g 258 " --> pdb=" O GLY0g 254 " (cutoff:3.500A) removed outlier: 3.996A pdb=" N LYS0g 259 " --> pdb=" O THR0g 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0g 260 " --> pdb=" O VAL0g 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0g 264 " --> pdb=" O SER0g 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0g 267 " --> pdb=" O GLU0g 263 " (cutoff:3.500A) Processing helix chain '0g' and resid 284 through 297 removed outlier: 4.096A pdb=" N ILE0g 295 " --> pdb=" O GLU0g 291 " (cutoff:3.500A) Processing helix chain '0h' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0h 22 " --> pdb=" O GLN0h 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0h 25 " --> pdb=" O ASN0h 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0h 26 " --> pdb=" O ARG0h 22 " (cutoff:3.500A) Processing helix chain '0h' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0h 56 " --> pdb=" O PHE0h 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0h 58 " --> pdb=" O GLU0h 54 " (cutoff:3.500A) Processing helix chain '0h' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0h 135 " --> pdb=" O THR0h 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0h 136 " --> pdb=" O PRO0h 132 " (cutoff:3.500A) removed outlier: 3.839A pdb=" N PHE0h 137 " --> pdb=" O THR0h 133 " (cutoff:3.500A) removed outlier: 3.556A pdb=" N GLU0h 140 " --> pdb=" O LEU0h 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0h 142 " --> pdb=" O ALA0h 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0h 143 " --> pdb=" O ALA0h 139 " (cutoff:3.500A) Processing helix chain '0h' and resid 164 through 166 No H-bonds generated for 'chain '0h' and resid 164 through 166' Processing helix chain '0h' and resid 167 through 180 Processing helix chain '0h' and resid 192 through 194 No H-bonds generated for 'chain '0h' and resid 192 through 194' Processing helix chain '0h' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0h 211 " --> pdb=" O VAL0h 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0h 212 " --> pdb=" O ASP0h 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0h 213 " --> pdb=" O LYS0h 209 " (cutoff:3.500A) Processing helix chain '0h' and resid 247 through 269 removed outlier: 3.652A pdb=" N GLU0h 251 " --> pdb=" O ASP0h 247 " (cutoff:3.500A) removed outlier: 3.593A pdb=" N VAL0h 256 " --> pdb=" O SER0h 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0h 257 " --> pdb=" O SER0h 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0h 258 " --> pdb=" O GLY0h 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0h 259 " --> pdb=" O THR0h 255 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER0h 260 " --> pdb=" O VAL0h 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0h 264 " --> pdb=" O SER0h 260 " (cutoff:3.500A) removed outlier: 4.122A pdb=" N LYS0h 267 " --> pdb=" O GLU0h 263 " (cutoff:3.500A) Processing helix chain '0h' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0h 295 " --> pdb=" O GLU0h 291 " (cutoff:3.500A) Processing helix chain '0i' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0i 22 " --> pdb=" O GLN0i 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0i 25 " --> pdb=" O ASN0i 21 " (cutoff:3.500A) removed outlier: 4.062A pdb=" N HIS0i 26 " --> pdb=" O ARG0i 22 " (cutoff:3.500A) Processing helix chain '0i' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0i 56 " --> pdb=" O PHE0i 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0i 58 " --> pdb=" O GLU0i 54 " (cutoff:3.500A) Processing helix chain '0i' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0i 135 " --> pdb=" O THR0i 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0i 136 " --> pdb=" O PRO0i 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0i 137 " --> pdb=" O THR0i 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0i 140 " --> pdb=" O LEU0i 136 " (cutoff:3.500A) removed outlier: 3.527A pdb=" N ALA0i 142 " --> pdb=" O ALA0i 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0i 143 " --> pdb=" O ALA0i 139 " (cutoff:3.500A) Processing helix chain '0i' and resid 164 through 166 No H-bonds generated for 'chain '0i' and resid 164 through 166' Processing helix chain '0i' and resid 167 through 180 Processing helix chain '0i' and resid 192 through 194 No H-bonds generated for 'chain '0i' and resid 192 through 194' Processing helix chain '0i' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0i 211 " --> pdb=" O VAL0i 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0i 212 " --> pdb=" O ASP0i 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0i 213 " --> pdb=" O LYS0i 209 " (cutoff:3.500A) Processing helix chain '0i' and resid 247 through 269 removed outlier: 3.652A pdb=" N GLU0i 251 " --> pdb=" O ASP0i 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0i 256 " --> pdb=" O SER0i 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0i 257 " --> pdb=" O SER0i 253 " (cutoff:3.500A) removed outlier: 4.006A pdb=" N LEU0i 258 " --> pdb=" O GLY0i 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0i 259 " --> pdb=" O THR0i 255 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER0i 260 " --> pdb=" O VAL0i 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0i 264 " --> pdb=" O SER0i 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0i 267 " --> pdb=" O GLU0i 263 " (cutoff:3.500A) Processing helix chain '0i' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0i 295 " --> pdb=" O GLU0i 291 " (cutoff:3.500A) Processing helix chain '0j' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0j 22 " --> pdb=" O GLN0j 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0j 25 " --> pdb=" O ASN0j 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0j 26 " --> pdb=" O ARG0j 22 " (cutoff:3.500A) Processing helix chain '0j' and resid 49 through 60 removed outlier: 3.825A pdb=" N SER0j 56 " --> pdb=" O PHE0j 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0j 58 " --> pdb=" O GLU0j 54 " (cutoff:3.500A) Processing helix chain '0j' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0j 135 " --> pdb=" O THR0j 131 " (cutoff:3.500A) removed outlier: 3.581A pdb=" N LEU0j 136 " --> pdb=" O PRO0j 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0j 137 " --> pdb=" O THR0j 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0j 140 " --> pdb=" O LEU0j 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0j 142 " --> pdb=" O ALA0j 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0j 143 " --> pdb=" O ALA0j 139 " (cutoff:3.500A) Processing helix chain '0j' and resid 164 through 166 No H-bonds generated for 'chain '0j' and resid 164 through 166' Processing helix chain '0j' and resid 167 through 180 Processing helix chain '0j' and resid 192 through 194 No H-bonds generated for 'chain '0j' and resid 192 through 194' Processing helix chain '0j' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0j 211 " --> pdb=" O VAL0j 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0j 212 " --> pdb=" O ASP0j 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0j 213 " --> pdb=" O LYS0j 209 " (cutoff:3.500A) Processing helix chain '0j' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0j 251 " --> pdb=" O ASP0j 247 " (cutoff:3.500A) removed outlier: 3.591A pdb=" N VAL0j 256 " --> pdb=" O SER0j 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0j 257 " --> pdb=" O SER0j 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0j 258 " --> pdb=" O GLY0j 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0j 259 " --> pdb=" O THR0j 255 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N SER0j 260 " --> pdb=" O VAL0j 256 " (cutoff:3.500A) removed outlier: 3.708A pdb=" N ALA0j 264 " --> pdb=" O SER0j 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0j 267 " --> pdb=" O GLU0j 263 " (cutoff:3.500A) Processing helix chain '0j' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0j 295 " --> pdb=" O GLU0j 291 " (cutoff:3.500A) Processing helix chain '0k' and resid 11 through 36 removed outlier: 3.510A pdb=" N ARG0k 22 " --> pdb=" O GLN0k 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0k 25 " --> pdb=" O ASN0k 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0k 26 " --> pdb=" O ARG0k 22 " (cutoff:3.500A) Processing helix chain '0k' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0k 56 " --> pdb=" O PHE0k 52 " (cutoff:3.500A) removed outlier: 3.788A pdb=" N HIS0k 58 " --> pdb=" O GLU0k 54 " (cutoff:3.500A) Processing helix chain '0k' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0k 135 " --> pdb=" O THR0k 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0k 136 " --> pdb=" O PRO0k 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0k 137 " --> pdb=" O THR0k 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0k 140 " --> pdb=" O LEU0k 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0k 142 " --> pdb=" O ALA0k 138 " (cutoff:3.500A) removed outlier: 3.998A pdb=" N GLU0k 143 " --> pdb=" O ALA0k 139 " (cutoff:3.500A) Processing helix chain '0k' and resid 164 through 166 No H-bonds generated for 'chain '0k' and resid 164 through 166' Processing helix chain '0k' and resid 167 through 180 Processing helix chain '0k' and resid 192 through 194 No H-bonds generated for 'chain '0k' and resid 192 through 194' Processing helix chain '0k' and resid 206 through 226 removed outlier: 3.627A pdb=" N ASN0k 211 " --> pdb=" O VAL0k 207 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N ALA0k 212 " --> pdb=" O ASP0k 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0k 213 " --> pdb=" O LYS0k 209 " (cutoff:3.500A) Processing helix chain '0k' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0k 251 " --> pdb=" O ASP0k 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0k 256 " --> pdb=" O SER0k 252 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N PHE0k 257 " --> pdb=" O SER0k 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0k 258 " --> pdb=" O GLY0k 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0k 259 " --> pdb=" O THR0k 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0k 260 " --> pdb=" O VAL0k 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0k 264 " --> pdb=" O SER0k 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0k 267 " --> pdb=" O GLU0k 263 " (cutoff:3.500A) Processing helix chain '0k' and resid 284 through 297 removed outlier: 4.096A pdb=" N ILE0k 295 " --> pdb=" O GLU0k 291 " (cutoff:3.500A) Processing helix chain '0l' and resid 11 through 36 removed outlier: 3.509A pdb=" N ARG0l 22 " --> pdb=" O GLN0l 18 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0l 25 " --> pdb=" O ASN0l 21 " (cutoff:3.500A) removed outlier: 4.061A pdb=" N HIS0l 26 " --> pdb=" O ARG0l 22 " (cutoff:3.500A) Processing helix chain '0l' and resid 49 through 60 removed outlier: 3.826A pdb=" N SER0l 56 " --> pdb=" O PHE0l 52 " (cutoff:3.500A) removed outlier: 3.789A pdb=" N HIS0l 58 " --> pdb=" O GLU0l 54 " (cutoff:3.500A) Processing helix chain '0l' and resid 130 through 154 removed outlier: 3.540A pdb=" N GLU0l 135 " --> pdb=" O THR0l 131 " (cutoff:3.500A) removed outlier: 3.580A pdb=" N LEU0l 136 " --> pdb=" O PRO0l 132 " (cutoff:3.500A) removed outlier: 3.838A pdb=" N PHE0l 137 " --> pdb=" O THR0l 133 " (cutoff:3.500A) removed outlier: 3.555A pdb=" N GLU0l 140 " --> pdb=" O LEU0l 136 " (cutoff:3.500A) removed outlier: 3.526A pdb=" N ALA0l 142 " --> pdb=" O ALA0l 138 " (cutoff:3.500A) removed outlier: 3.999A pdb=" N GLU0l 143 " --> pdb=" O ALA0l 139 " (cutoff:3.500A) Processing helix chain '0l' and resid 164 through 166 No H-bonds generated for 'chain '0l' and resid 164 through 166' Processing helix chain '0l' and resid 167 through 180 Processing helix chain '0l' and resid 192 through 194 No H-bonds generated for 'chain '0l' and resid 192 through 194' Processing helix chain '0l' and resid 206 through 226 removed outlier: 3.628A pdb=" N ASN0l 211 " --> pdb=" O VAL0l 207 " (cutoff:3.500A) removed outlier: 3.582A pdb=" N ALA0l 212 " --> pdb=" O ASP0l 208 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N GLN0l 213 " --> pdb=" O LYS0l 209 " (cutoff:3.500A) Processing helix chain '0l' and resid 247 through 269 removed outlier: 3.653A pdb=" N GLU0l 251 " --> pdb=" O ASP0l 247 " (cutoff:3.500A) removed outlier: 3.592A pdb=" N VAL0l 256 " --> pdb=" O SER0l 252 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N PHE0l 257 " --> pdb=" O SER0l 253 " (cutoff:3.500A) removed outlier: 4.007A pdb=" N LEU0l 258 " --> pdb=" O GLY0l 254 " (cutoff:3.500A) removed outlier: 3.995A pdb=" N LYS0l 259 " --> pdb=" O THR0l 255 " (cutoff:3.500A) removed outlier: 3.817A pdb=" N SER0l 260 " --> pdb=" O VAL0l 256 " (cutoff:3.500A) removed outlier: 3.709A pdb=" N ALA0l 264 " --> pdb=" O SER0l 260 " (cutoff:3.500A) removed outlier: 4.123A pdb=" N LYS0l 267 " --> pdb=" O GLU0l 263 " (cutoff:3.500A) Processing helix chain '0l' and resid 284 through 297 removed outlier: 4.097A pdb=" N ILE0l 295 " --> pdb=" O GLU0l 291 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain '0a' and resid 39 through 42 Processing sheet with id=AA2, first strand: chain '0a' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0a 63 " --> pdb=" O ILE0a 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0a 121 " --> pdb=" O VAL0a 63 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain '0a' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0a 93 " --> pdb=" O PHE0a 104 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain '0a' and resid 196 through 198 removed outlier: 5.697A pdb=" N VAL0a 159 " --> pdb=" O ILE0b 185 " (cutoff:3.500A) removed outlier: 6.578A pdb=" N ALA0b 187 " --> pdb=" O VAL0a 159 " (cutoff:3.500A) removed outlier: 5.865A pdb=" N ILE0a 161 " --> pdb=" O ALA0b 187 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain '0a' and resid 184 through 188 Processing sheet with id=AA6, first strand: chain '0b' and resid 39 through 42 Processing sheet with id=AA7, first strand: chain '0b' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0b 63 " --> pdb=" O ILE0b 121 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0b 121 " --> pdb=" O VAL0b 63 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain '0b' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0b 93 " --> pdb=" O PHE0b 104 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain '0b' and resid 196 through 198 removed outlier: 5.553A pdb=" N VAL0b 159 " --> pdb=" O ILE0c 185 " (cutoff:3.500A) removed outlier: 6.448A pdb=" N ALA0c 187 " --> pdb=" O VAL0b 159 " (cutoff:3.500A) removed outlier: 5.703A pdb=" N ILE0b 161 " --> pdb=" O ALA0c 187 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain '0c' and resid 39 through 42 Processing sheet with id=AB2, first strand: chain '0c' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0c 63 " --> pdb=" O ILE0c 121 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0c 121 " --> pdb=" O VAL0c 63 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain '0c' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0c 93 " --> pdb=" O PHE0c 104 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain '0c' and resid 196 through 198 removed outlier: 5.843A pdb=" N VAL0c 159 " --> pdb=" O ILE0d 185 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ALA0d 187 " --> pdb=" O VAL0c 159 " (cutoff:3.500A) removed outlier: 6.052A pdb=" N ILE0c 161 " --> pdb=" O ALA0d 187 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain '0d' and resid 39 through 42 Processing sheet with id=AB6, first strand: chain '0d' and resid 73 through 76 removed outlier: 3.526A pdb=" N VAL0d 63 " --> pdb=" O ILE0d 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0d 121 " --> pdb=" O VAL0d 63 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain '0d' and resid 78 through 81 removed outlier: 3.541A pdb=" N PHE0d 93 " --> pdb=" O PHE0d 104 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain '0d' and resid 196 through 198 removed outlier: 5.694A pdb=" N VAL0d 159 " --> pdb=" O ILE0e 185 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ALA0e 187 " --> pdb=" O VAL0d 159 " (cutoff:3.500A) removed outlier: 5.850A pdb=" N ILE0d 161 " --> pdb=" O ALA0e 187 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain '0e' and resid 39 through 42 Processing sheet with id=AC1, first strand: chain '0e' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0e 63 " --> pdb=" O ILE0e 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0e 121 " --> pdb=" O VAL0e 63 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain '0e' and resid 78 through 81 removed outlier: 3.541A pdb=" N PHE0e 93 " --> pdb=" O PHE0e 104 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain '0e' and resid 196 through 198 removed outlier: 5.843A pdb=" N VAL0e 159 " --> pdb=" O ILE0f 185 " (cutoff:3.500A) removed outlier: 6.771A pdb=" N ALA0f 187 " --> pdb=" O VAL0e 159 " (cutoff:3.500A) removed outlier: 6.060A pdb=" N ILE0e 161 " --> pdb=" O ALA0f 187 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain '0f' and resid 39 through 42 Processing sheet with id=AC5, first strand: chain '0f' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0f 63 " --> pdb=" O ILE0f 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0f 121 " --> pdb=" O VAL0f 63 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain '0f' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0f 93 " --> pdb=" O PHE0f 104 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain '0f' and resid 196 through 198 removed outlier: 5.778A pdb=" N VAL0f 159 " --> pdb=" O ILE0g 185 " (cutoff:3.500A) removed outlier: 6.630A pdb=" N ALA0g 187 " --> pdb=" O VAL0f 159 " (cutoff:3.500A) removed outlier: 5.932A pdb=" N ILE0f 161 " --> pdb=" O ALA0g 187 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain '0g' and resid 39 through 42 Processing sheet with id=AC9, first strand: chain '0g' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0g 63 " --> pdb=" O ILE0g 121 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0g 121 " --> pdb=" O VAL0g 63 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain '0g' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0g 93 " --> pdb=" O PHE0g 104 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain '0g' and resid 196 through 198 removed outlier: 5.595A pdb=" N VAL0g 159 " --> pdb=" O ILE0h 185 " (cutoff:3.500A) removed outlier: 6.503A pdb=" N ALA0h 187 " --> pdb=" O VAL0g 159 " (cutoff:3.500A) removed outlier: 5.786A pdb=" N ILE0g 161 " --> pdb=" O ALA0h 187 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain '0h' and resid 39 through 42 Processing sheet with id=AD4, first strand: chain '0h' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0h 63 " --> pdb=" O ILE0h 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0h 121 " --> pdb=" O VAL0h 63 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain '0h' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0h 93 " --> pdb=" O PHE0h 104 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain '0h' and resid 196 through 198 removed outlier: 5.667A pdb=" N VAL0h 159 " --> pdb=" O ILE0i 185 " (cutoff:3.500A) removed outlier: 6.574A pdb=" N ALA0i 187 " --> pdb=" O VAL0h 159 " (cutoff:3.500A) removed outlier: 5.852A pdb=" N ILE0h 161 " --> pdb=" O ALA0i 187 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain '0i' and resid 39 through 42 Processing sheet with id=AD8, first strand: chain '0i' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0i 63 " --> pdb=" O ILE0i 121 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0i 121 " --> pdb=" O VAL0i 63 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain '0i' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0i 93 " --> pdb=" O PHE0i 104 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain '0i' and resid 196 through 198 removed outlier: 5.690A pdb=" N VAL0i 159 " --> pdb=" O ILE0l 185 " (cutoff:3.500A) removed outlier: 6.596A pdb=" N ALA0l 187 " --> pdb=" O VAL0i 159 " (cutoff:3.500A) removed outlier: 5.877A pdb=" N ILE0i 161 " --> pdb=" O ALA0l 187 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain '0j' and resid 39 through 42 Processing sheet with id=AE3, first strand: chain '0j' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0j 63 " --> pdb=" O ILE0j 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0j 121 " --> pdb=" O VAL0j 63 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain '0j' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0j 93 " --> pdb=" O PHE0j 104 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain '0j' and resid 184 through 188 Processing sheet with id=AE6, first strand: chain '0k' and resid 39 through 42 Processing sheet with id=AE7, first strand: chain '0k' and resid 73 through 76 removed outlier: 3.525A pdb=" N VAL0k 63 " --> pdb=" O ILE0k 121 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N ILE0k 121 " --> pdb=" O VAL0k 63 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain '0k' and resid 78 through 81 removed outlier: 3.543A pdb=" N PHE0k 93 " --> pdb=" O PHE0k 104 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain '0k' and resid 184 through 188 Processing sheet with id=AF1, first strand: chain '0l' and resid 39 through 42 Processing sheet with id=AF2, first strand: chain '0l' and resid 73 through 76 removed outlier: 3.524A pdb=" N VAL0l 63 " --> pdb=" O ILE0l 121 " (cutoff:3.500A) removed outlier: 3.540A pdb=" N ILE0l 121 " --> pdb=" O VAL0l 63 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain '0l' and resid 78 through 81 removed outlier: 3.542A pdb=" N PHE0l 93 " --> pdb=" O PHE0l 104 " (cutoff:3.500A) 1272 hydrogen bonds defined for protein. 3672 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: 8.54 Time building geometry restraints manager: 10.60 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.33: 8187 1.33 - 1.45: 4795 1.45 - 1.57: 14330 1.57 - 1.69: 0 1.69 - 1.81: 144 Bond restraints: 27456 Sorted by residual: bond pdb=" CB PHE0k 24 " pdb=" CG PHE0k 24 " ideal model delta sigma weight residual 1.502 1.431 0.071 2.30e-02 1.89e+03 9.49e+00 bond pdb=" CB PHE0b 24 " pdb=" CG PHE0b 24 " ideal model delta sigma weight residual 1.502 1.431 0.071 2.30e-02 1.89e+03 9.49e+00 bond pdb=" CB PHE0d 24 " pdb=" CG PHE0d 24 " ideal model delta sigma weight residual 1.502 1.432 0.070 2.30e-02 1.89e+03 9.39e+00 bond pdb=" CB PHE0l 24 " pdb=" CG PHE0l 24 " ideal model delta sigma weight residual 1.502 1.432 0.070 2.30e-02 1.89e+03 9.34e+00 bond pdb=" CB PHE0j 24 " pdb=" CG PHE0j 24 " ideal model delta sigma weight residual 1.502 1.432 0.070 2.30e-02 1.89e+03 9.33e+00 ... (remaining 27451 not shown) Histogram of bond angle deviations from ideal: 99.53 - 106.42: 565 106.42 - 113.31: 14626 113.31 - 120.20: 10660 120.20 - 127.09: 11165 127.09 - 133.97: 220 Bond angle restraints: 37236 Sorted by residual: angle pdb=" CA THR0f 131 " pdb=" C THR0f 131 " pdb=" N PRO0f 132 " ideal model delta sigma weight residual 118.44 122.47 -4.03 1.59e+00 3.96e-01 6.44e+00 angle pdb=" CA THR0e 131 " pdb=" C THR0e 131 " pdb=" N PRO0e 132 " ideal model delta sigma weight residual 118.44 122.47 -4.03 1.59e+00 3.96e-01 6.43e+00 angle pdb=" CA THR0h 131 " pdb=" C THR0h 131 " pdb=" N PRO0h 132 " ideal model delta sigma weight residual 118.44 122.47 -4.03 1.59e+00 3.96e-01 6.43e+00 angle pdb=" NE ARG0b 17 " pdb=" CZ ARG0b 17 " pdb=" NH2 ARG0b 17 " ideal model delta sigma weight residual 119.20 121.48 -2.28 9.00e-01 1.23e+00 6.41e+00 angle pdb=" CA THR0a 131 " pdb=" C THR0a 131 " pdb=" N PRO0a 132 " ideal model delta sigma weight residual 118.44 122.46 -4.02 1.59e+00 3.96e-01 6.40e+00 ... (remaining 37231 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 10.41: 14419 10.41 - 20.81: 1733 20.81 - 31.22: 180 31.22 - 41.62: 120 41.62 - 52.03: 48 Dihedral angle restraints: 16500 sinusoidal: 6480 harmonic: 10020 Sorted by residual: dihedral pdb=" CA TRP0j 23 " pdb=" C TRP0j 23 " pdb=" N PHE0j 24 " pdb=" CA PHE0j 24 " ideal model delta harmonic sigma weight residual -180.00 -153.80 -26.20 0 5.00e+00 4.00e-02 2.75e+01 dihedral pdb=" CA TRP0k 23 " pdb=" C TRP0k 23 " pdb=" N PHE0k 24 " pdb=" CA PHE0k 24 " ideal model delta harmonic sigma weight residual -180.00 -153.82 -26.18 0 5.00e+00 4.00e-02 2.74e+01 dihedral pdb=" CA TRP0d 23 " pdb=" C TRP0d 23 " pdb=" N PHE0d 24 " pdb=" CA PHE0d 24 " ideal model delta harmonic sigma weight residual 180.00 -153.84 -26.16 0 5.00e+00 4.00e-02 2.74e+01 ... (remaining 16497 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.035: 1891 0.035 - 0.070: 1355 0.070 - 0.104: 583 0.104 - 0.139: 167 0.139 - 0.174: 36 Chirality restraints: 4032 Sorted by residual: chirality pdb=" CB VAL0l 278 " pdb=" CA VAL0l 278 " pdb=" CG1 VAL0l 278 " pdb=" CG2 VAL0l 278 " both_signs ideal model delta sigma weight residual False -2.63 -2.46 -0.17 2.00e-01 2.50e+01 7.56e-01 chirality pdb=" CB VAL0h 278 " pdb=" CA VAL0h 278 " pdb=" CG1 VAL0h 278 " pdb=" CG2 VAL0h 278 " both_signs ideal model delta sigma weight residual False -2.63 -2.46 -0.17 2.00e-01 2.50e+01 7.48e-01 chirality pdb=" CB VAL0c 278 " pdb=" CA VAL0c 278 " pdb=" CG1 VAL0c 278 " pdb=" CG2 VAL0c 278 " both_signs ideal model delta sigma weight residual False -2.63 -2.46 -0.17 2.00e-01 2.50e+01 7.45e-01 ... (remaining 4029 not shown) Planarity restraints: 4896 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" C PRO0h 45 " -0.028 5.00e-02 4.00e+02 4.32e-02 2.99e+00 pdb=" N PRO0h 46 " 0.075 5.00e-02 4.00e+02 pdb=" CA PRO0h 46 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO0h 46 " -0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO0f 45 " 0.028 5.00e-02 4.00e+02 4.32e-02 2.98e+00 pdb=" N PRO0f 46 " -0.075 5.00e-02 4.00e+02 pdb=" CA PRO0f 46 " 0.022 5.00e-02 4.00e+02 pdb=" CD PRO0f 46 " 0.024 5.00e-02 4.00e+02 delta sigma weight rms_deltas residual plane pdb=" C PRO0k 45 " -0.028 5.00e-02 4.00e+02 4.32e-02 2.98e+00 pdb=" N PRO0k 46 " 0.075 5.00e-02 4.00e+02 pdb=" CA PRO0k 46 " -0.022 5.00e-02 4.00e+02 pdb=" CD PRO0k 46 " -0.024 5.00e-02 4.00e+02 ... (remaining 4893 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 3208 2.74 - 3.28: 26814 3.28 - 3.82: 44996 3.82 - 4.36: 56239 4.36 - 4.90: 89289 Nonbonded interactions: 220546 Sorted by model distance: nonbonded pdb=" OH TYR0f 87 " pdb=" O THR0g 47 " model vdw 2.201 2.440 nonbonded pdb=" OH TYR0e 66 " pdb=" OD1 ASP0e 116 " model vdw 2.224 2.440 nonbonded pdb=" OH TYR0b 66 " pdb=" OD1 ASP0b 116 " model vdw 2.225 2.440 nonbonded pdb=" OH TYR0j 66 " pdb=" OD1 ASP0j 116 " model vdw 2.225 2.440 nonbonded pdb=" OH TYR0i 66 " pdb=" OD1 ASP0i 116 " model vdw 2.225 2.440 ... (remaining 220541 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0a' selection = chain '0b' selection = chain '0c' selection = chain '0d' selection = chain '0e' selection = chain '0f' selection = chain '0g' selection = chain '0h' selection = chain '0i' selection = chain '0j' selection = chain '0k' selection = chain '0l' } 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 group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 28.270 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: 0.000 Extract box with map and model: 24.130 Check model and map are aligned: 0.320 Set scattering table: 0.320 Process input model: 65.230 Find NCS groups from input model: 1.790 Set up NCS constraints: 0.170 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.600 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 122.840 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6126 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 : 0.007 0.071 27456 Z= 0.471 Angle : 0.885 8.531 37236 Z= 0.490 Chirality : 0.053 0.174 4032 Planarity : 0.006 0.043 4896 Dihedral : 9.658 52.028 10020 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 8.77 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.52 % Favored : 93.48 % Rotamer: Outliers : 0.00 % Allowed : 0.85 % Favored : 99.15 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.63 (0.11), residues: 3312 helix: -3.36 (0.09), residues: 1440 sheet: -4.28 (0.18), residues: 312 loop : -2.36 (0.14), residues: 1560 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP0d 23 HIS 0.006 0.002 HIS0l 188 PHE 0.015 0.003 PHE0f 24 TYR 0.022 0.004 TYR0b 109 ARG 0.006 0.002 ARG0j 281 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1669 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1669 time to evaluate : 3.033 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: 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: 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: 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: 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: 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: 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: 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: 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: symmetry clash REVERT: 0a 11 SER cc_start: 0.7840 (t) cc_final: 0.7418 (p) REVERT: 0a 13 ASN cc_start: 0.7652 (t0) cc_final: 0.7442 (t0) REVERT: 0a 14 GLU cc_start: 0.6448 (mm-30) cc_final: 0.5513 (mm-30) REVERT: 0a 16 GLN cc_start: 0.8147 (mm-40) cc_final: 0.7931 (mm-40) REVERT: 0a 18 GLN cc_start: 0.9122 (mt0) cc_final: 0.8731 (mt0) REVERT: 0a 26 HIS cc_start: 0.8453 (t70) cc_final: 0.8037 (t-90) REVERT: 0a 33 SER cc_start: 0.8721 (m) cc_final: 0.8344 (p) REVERT: 0a 42 GLU cc_start: 0.7363 (mt-10) cc_final: 0.7115 (mt-10) REVERT: 0a 47 THR cc_start: 0.5247 (p) cc_final: 0.4832 (t) REVERT: 0a 52 PHE cc_start: 0.7445 (t80) cc_final: 0.7023 (t80) REVERT: 0a 56 SER cc_start: 0.8510 (m) cc_final: 0.8026 (p) REVERT: 0a 57 ILE cc_start: 0.8511 (mt) cc_final: 0.8223 (tp) REVERT: 0a 67 LYS cc_start: 0.8896 (tttt) cc_final: 0.8517 (pttm) REVERT: 0a 72 SER cc_start: 0.8110 (t) cc_final: 0.7417 (p) REVERT: 0a 73 TYR cc_start: 0.7509 (m-10) cc_final: 0.7199 (m-10) REVERT: 0a 100 TYR cc_start: 0.6348 (t80) cc_final: 0.5978 (t80) REVERT: 0a 104 PHE cc_start: 0.6430 (m-10) cc_final: 0.5660 (m-80) REVERT: 0a 123 ASN cc_start: 0.6984 (t0) cc_final: 0.5218 (t0) REVERT: 0a 134 LEU cc_start: 0.8522 (mt) cc_final: 0.8238 (mt) REVERT: 0a 137 PHE cc_start: 0.8590 (m-10) cc_final: 0.7939 (m-10) REVERT: 0a 140 GLU cc_start: 0.8320 (mm-30) cc_final: 0.7855 (mm-30) REVERT: 0a 144 LEU cc_start: 0.9123 (mt) cc_final: 0.8679 (mp) REVERT: 0a 145 LYS cc_start: 0.8875 (ttmm) cc_final: 0.7794 (ttmm) REVERT: 0a 148 ILE cc_start: 0.8676 (mt) cc_final: 0.8093 (mt) REVERT: 0a 149 SER cc_start: 0.8386 (t) cc_final: 0.8046 (p) REVERT: 0a 151 ASN cc_start: 0.8529 (m-40) cc_final: 0.7891 (t0) REVERT: 0a 164 ASN cc_start: 0.7431 (p0) cc_final: 0.6634 (p0) REVERT: 0a 211 ASN cc_start: 0.8980 (m-40) cc_final: 0.8706 (m-40) REVERT: 0a 219 ASN cc_start: 0.8296 (m-40) cc_final: 0.8029 (p0) REVERT: 0a 221 MET cc_start: 0.8072 (tpt) cc_final: 0.7833 (tpt) REVERT: 0a 222 MET cc_start: 0.7721 (mmp) cc_final: 0.7312 (mmm) REVERT: 0a 250 ILE cc_start: 0.8416 (mt) cc_final: 0.8177 (mt) REVERT: 0a 262 GLU cc_start: 0.7294 (mt-10) cc_final: 0.6681 (mm-30) REVERT: 0a 267 LYS cc_start: 0.9112 (mttm) cc_final: 0.8526 (tptt) REVERT: 0a 277 LYS cc_start: 0.7510 (mttt) cc_final: 0.7145 (mppt) REVERT: 0b 16 GLN cc_start: 0.8192 (mm-40) cc_final: 0.7977 (mm-40) REVERT: 0b 25 ILE cc_start: 0.8185 (mt) cc_final: 0.7978 (mt) REVERT: 0b 26 HIS cc_start: 0.8518 (t70) cc_final: 0.7740 (t-90) REVERT: 0b 27 TYR cc_start: 0.8535 (m-80) cc_final: 0.7893 (m-80) REVERT: 0b 29 ASN cc_start: 0.8796 (m-40) cc_final: 0.8041 (p0) REVERT: 0b 42 GLU cc_start: 0.7386 (mt-10) cc_final: 0.6675 (mt-10) REVERT: 0b 47 THR cc_start: 0.6012 (p) cc_final: 0.5558 (t) REVERT: 0b 52 PHE cc_start: 0.7543 (t80) cc_final: 0.7082 (t80) REVERT: 0b 56 SER cc_start: 0.8528 (m) cc_final: 0.8062 (p) REVERT: 0b 60 PHE cc_start: 0.8061 (m-10) cc_final: 0.7626 (m-80) REVERT: 0b 63 VAL cc_start: 0.7120 (m) cc_final: 0.6849 (p) REVERT: 0b 67 LYS cc_start: 0.8912 (tttt) cc_final: 0.8575 (tptt) REVERT: 0b 72 SER cc_start: 0.8039 (t) cc_final: 0.7516 (p) REVERT: 0b 100 TYR cc_start: 0.6303 (t80) cc_final: 0.6076 (t80) REVERT: 0b 104 PHE cc_start: 0.6171 (m-10) cc_final: 0.5842 (m-80) REVERT: 0b 106 LEU cc_start: 0.8041 (mt) cc_final: 0.7787 (mt) REVERT: 0b 135 GLU cc_start: 0.8100 (mt-10) cc_final: 0.7773 (mt-10) REVERT: 0b 137 PHE cc_start: 0.8755 (m-10) cc_final: 0.7977 (m-10) REVERT: 0b 140 GLU cc_start: 0.8317 (mm-30) cc_final: 0.7883 (mm-30) REVERT: 0b 141 LEU cc_start: 0.8804 (mt) cc_final: 0.8588 (mt) REVERT: 0b 143 GLU cc_start: 0.8502 (tp30) cc_final: 0.7539 (tp30) REVERT: 0b 144 LEU cc_start: 0.9096 (mt) cc_final: 0.8717 (mt) REVERT: 0b 145 LYS cc_start: 0.8754 (ttmm) cc_final: 0.7718 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8838 (mt) cc_final: 0.8568 (mt) REVERT: 0b 149 SER cc_start: 0.8682 (t) cc_final: 0.8379 (p) REVERT: 0b 151 ASN cc_start: 0.8347 (m-40) cc_final: 0.8064 (t0) REVERT: 0b 189 GLU cc_start: 0.8228 (mt-10) cc_final: 0.7842 (mt-10) REVERT: 0b 206 VAL cc_start: 0.8352 (m) cc_final: 0.7827 (p) REVERT: 0b 211 ASN cc_start: 0.9029 (m-40) cc_final: 0.8736 (m110) REVERT: 0b 221 MET cc_start: 0.8155 (tpt) cc_final: 0.7933 (tpt) REVERT: 0b 227 ILE cc_start: 0.8469 (tp) cc_final: 0.7214 (tp) REVERT: 0b 249 GLN cc_start: 0.8564 (tt0) cc_final: 0.8230 (tt0) REVERT: 0b 266 GLU cc_start: 0.8660 (mm-30) cc_final: 0.8274 (mm-30) REVERT: 0c 11 SER cc_start: 0.8093 (t) cc_final: 0.7845 (p) REVERT: 0c 14 GLU cc_start: 0.6357 (mm-30) cc_final: 0.6148 (mm-30) REVERT: 0c 18 GLN cc_start: 0.9157 (mt0) cc_final: 0.8828 (tm-30) REVERT: 0c 19 LYS cc_start: 0.9203 (tttt) cc_final: 0.8993 (tttt) REVERT: 0c 20 ARG cc_start: 0.8723 (ttt-90) cc_final: 0.8418 (ttm110) REVERT: 0c 26 HIS cc_start: 0.8664 (t70) cc_final: 0.7994 (t-90) REVERT: 0c 27 TYR cc_start: 0.8767 (m-80) cc_final: 0.8436 (m-80) REVERT: 0c 30 TYR cc_start: 0.8530 (t80) cc_final: 0.7555 (t80) REVERT: 0c 42 GLU cc_start: 0.7140 (mt-10) cc_final: 0.6938 (mt-10) REVERT: 0c 47 THR cc_start: 0.5923 (p) cc_final: 0.5435 (t) REVERT: 0c 52 PHE cc_start: 0.7443 (t80) cc_final: 0.7081 (t80) REVERT: 0c 56 SER cc_start: 0.8681 (m) cc_final: 0.8321 (p) REVERT: 0c 67 LYS cc_start: 0.9108 (tttt) cc_final: 0.8835 (pttm) REVERT: 0c 72 SER cc_start: 0.8231 (t) cc_final: 0.7453 (p) REVERT: 0c 73 TYR cc_start: 0.7642 (m-10) cc_final: 0.7198 (m-10) REVERT: 0c 134 LEU cc_start: 0.8106 (mt) cc_final: 0.7839 (mt) REVERT: 0c 135 GLU cc_start: 0.8024 (mt-10) cc_final: 0.7709 (mt-10) REVERT: 0c 137 PHE cc_start: 0.8575 (m-10) cc_final: 0.8009 (m-10) REVERT: 0c 140 GLU cc_start: 0.8233 (mm-30) cc_final: 0.7784 (mm-30) REVERT: 0c 144 LEU cc_start: 0.9008 (mt) cc_final: 0.8590 (mt) REVERT: 0c 145 LYS cc_start: 0.8874 (ttmm) cc_final: 0.8394 (ttmm) REVERT: 0c 147 ILE cc_start: 0.9042 (mt) cc_final: 0.8716 (mt) REVERT: 0c 148 ILE cc_start: 0.8656 (mt) cc_final: 0.8149 (mt) REVERT: 0c 151 ASN cc_start: 0.8401 (m-40) cc_final: 0.8037 (t0) REVERT: 0c 170 SER cc_start: 0.8000 (t) cc_final: 0.7735 (p) REVERT: 0c 181 ASN cc_start: 0.8703 (m-40) cc_final: 0.8503 (m-40) REVERT: 0c 196 ILE cc_start: 0.8645 (mt) cc_final: 0.8282 (tt) REVERT: 0c 207 VAL cc_start: 0.8281 (t) cc_final: 0.7523 (t) REVERT: 0c 221 MET cc_start: 0.8150 (tpt) cc_final: 0.7899 (tpt) REVERT: 0c 227 ILE cc_start: 0.8413 (tp) cc_final: 0.7148 (tp) REVERT: 0c 258 LEU cc_start: 0.8521 (tp) cc_final: 0.8247 (tp) REVERT: 0c 266 GLU cc_start: 0.8568 (mm-30) cc_final: 0.8210 (mm-30) REVERT: 0c 267 LYS cc_start: 0.9085 (mttm) cc_final: 0.8539 (tmtt) REVERT: 0c 277 LYS cc_start: 0.7589 (mttt) cc_final: 0.7152 (mppt) REVERT: 0d 14 GLU cc_start: 0.6420 (mm-30) cc_final: 0.5966 (mm-30) REVERT: 0d 16 GLN cc_start: 0.8186 (mm-40) cc_final: 0.7970 (mm-40) REVERT: 0d 18 GLN cc_start: 0.9120 (mt0) cc_final: 0.8721 (mt0) REVERT: 0d 26 HIS cc_start: 0.8438 (t70) cc_final: 0.8010 (t-90) REVERT: 0d 33 SER cc_start: 0.8748 (m) cc_final: 0.8469 (p) REVERT: 0d 47 THR cc_start: 0.5580 (p) cc_final: 0.5067 (t) REVERT: 0d 52 PHE cc_start: 0.7461 (t80) cc_final: 0.7030 (t80) REVERT: 0d 56 SER cc_start: 0.8478 (m) cc_final: 0.8034 (p) REVERT: 0d 57 ILE cc_start: 0.8513 (mt) cc_final: 0.8222 (tp) REVERT: 0d 72 SER cc_start: 0.8145 (t) cc_final: 0.7653 (p) REVERT: 0d 100 TYR cc_start: 0.6269 (t80) cc_final: 0.5854 (t80) REVERT: 0d 104 PHE cc_start: 0.6435 (m-10) cc_final: 0.5693 (m-80) REVERT: 0d 123 ASN cc_start: 0.7078 (t0) cc_final: 0.5332 (t0) REVERT: 0d 134 LEU cc_start: 0.8542 (mt) cc_final: 0.8262 (mt) REVERT: 0d 137 PHE cc_start: 0.8580 (m-10) cc_final: 0.8024 (m-10) REVERT: 0d 140 GLU cc_start: 0.8326 (mm-30) cc_final: 0.7797 (mm-30) REVERT: 0d 144 LEU cc_start: 0.9137 (mt) cc_final: 0.8706 (mp) REVERT: 0d 148 ILE cc_start: 0.8747 (mt) cc_final: 0.8478 (mt) REVERT: 0d 149 SER cc_start: 0.8603 (t) cc_final: 0.8218 (p) REVERT: 0d 151 ASN cc_start: 0.8419 (m-40) cc_final: 0.7532 (t0) REVERT: 0d 155 GLN cc_start: 0.8016 (mm-40) cc_final: 0.7730 (mm110) REVERT: 0d 164 ASN cc_start: 0.7202 (p0) cc_final: 0.6728 (p0) REVERT: 0d 206 VAL cc_start: 0.8449 (m) cc_final: 0.8208 (m) REVERT: 0d 210 LEU cc_start: 0.9156 (mt) cc_final: 0.8931 (mt) REVERT: 0d 219 ASN cc_start: 0.8285 (m-40) cc_final: 0.8078 (p0) REVERT: 0d 221 MET cc_start: 0.8049 (tpt) cc_final: 0.7805 (tpt) REVERT: 0d 222 MET cc_start: 0.7722 (mmp) cc_final: 0.7314 (mmm) REVERT: 0d 250 ILE cc_start: 0.8400 (mt) cc_final: 0.8180 (mt) REVERT: 0d 262 GLU cc_start: 0.7289 (mt-10) cc_final: 0.6497 (mt-10) REVERT: 0d 266 GLU cc_start: 0.8510 (mm-30) cc_final: 0.8217 (mm-30) REVERT: 0d 267 LYS cc_start: 0.9070 (mttm) cc_final: 0.8523 (tptt) REVERT: 0d 277 LYS cc_start: 0.7485 (mttt) cc_final: 0.7161 (mppt) REVERT: 0e 16 GLN cc_start: 0.8149 (mm-40) cc_final: 0.7792 (mm-40) REVERT: 0e 26 HIS cc_start: 0.8451 (t70) cc_final: 0.7776 (t-90) REVERT: 0e 27 TYR cc_start: 0.8475 (m-80) cc_final: 0.8060 (m-80) REVERT: 0e 29 ASN cc_start: 0.8850 (m-40) cc_final: 0.8093 (p0) REVERT: 0e 42 GLU cc_start: 0.7517 (mt-10) cc_final: 0.6795 (mt-10) REVERT: 0e 47 THR cc_start: 0.6081 (p) cc_final: 0.5650 (t) REVERT: 0e 52 PHE cc_start: 0.7409 (t80) cc_final: 0.6920 (t80) REVERT: 0e 56 SER cc_start: 0.8516 (m) cc_final: 0.8179 (p) REVERT: 0e 60 PHE cc_start: 0.7874 (m-10) cc_final: 0.7670 (m-80) REVERT: 0e 67 LYS cc_start: 0.8938 (tttt) cc_final: 0.8680 (pttm) REVERT: 0e 72 SER cc_start: 0.8101 (t) cc_final: 0.7343 (p) REVERT: 0e 73 TYR cc_start: 0.7631 (m-10) cc_final: 0.7402 (m-10) REVERT: 0e 104 PHE cc_start: 0.6158 (m-10) cc_final: 0.5948 (m-80) REVERT: 0e 106 LEU cc_start: 0.7968 (mt) cc_final: 0.7713 (mt) REVERT: 0e 107 TYR cc_start: 0.4158 (m-10) cc_final: 0.3904 (m-10) REVERT: 0e 137 PHE cc_start: 0.8704 (m-10) cc_final: 0.8029 (m-10) REVERT: 0e 140 GLU cc_start: 0.8366 (mm-30) cc_final: 0.7885 (mm-30) REVERT: 0e 141 LEU cc_start: 0.8810 (mt) cc_final: 0.8602 (mt) REVERT: 0e 143 GLU cc_start: 0.8396 (tp30) cc_final: 0.7384 (tp30) REVERT: 0e 144 LEU cc_start: 0.9044 (mt) cc_final: 0.8549 (mt) REVERT: 0e 145 LYS cc_start: 0.8757 (ttmm) cc_final: 0.7759 (ttmm) REVERT: 0e 147 ILE cc_start: 0.9052 (mt) cc_final: 0.7785 (mt) REVERT: 0e 148 ILE cc_start: 0.8901 (mt) cc_final: 0.8652 (mt) REVERT: 0e 149 SER cc_start: 0.8629 (t) cc_final: 0.8304 (p) REVERT: 0e 164 ASN cc_start: 0.7112 (p0) cc_final: 0.6549 (p0) REVERT: 0e 189 GLU cc_start: 0.8227 (mt-10) cc_final: 0.7943 (mt-10) REVERT: 0e 206 VAL cc_start: 0.8350 (m) cc_final: 0.7675 (p) REVERT: 0e 210 LEU cc_start: 0.9171 (mt) cc_final: 0.8879 (mt) REVERT: 0e 211 ASN cc_start: 0.9032 (m-40) cc_final: 0.8716 (m110) REVERT: 0e 227 ILE cc_start: 0.8652 (tp) cc_final: 0.7339 (tp) REVERT: 0e 249 GLN cc_start: 0.8690 (tt0) cc_final: 0.8375 (tt0) REVERT: 0e 266 GLU cc_start: 0.8683 (mm-30) cc_final: 0.8327 (mm-30) REVERT: 0e 267 LYS cc_start: 0.9084 (mttm) cc_final: 0.8683 (tppt) REVERT: 0f 11 SER cc_start: 0.8186 (t) cc_final: 0.7900 (p) REVERT: 0f 14 GLU cc_start: 0.6112 (mm-30) cc_final: 0.5889 (mm-30) REVERT: 0f 19 LYS cc_start: 0.9223 (tttt) cc_final: 0.8908 (tttt) REVERT: 0f 20 ARG cc_start: 0.8841 (ttt-90) cc_final: 0.8498 (ttm110) REVERT: 0f 26 HIS cc_start: 0.8515 (t70) cc_final: 0.8162 (t-90) REVERT: 0f 29 ASN cc_start: 0.8828 (m-40) cc_final: 0.8560 (m-40) REVERT: 0f 42 GLU cc_start: 0.7148 (mt-10) cc_final: 0.6908 (mt-10) REVERT: 0f 47 THR cc_start: 0.5904 (p) cc_final: 0.5440 (t) REVERT: 0f 52 PHE cc_start: 0.7379 (t80) cc_final: 0.6960 (t80) REVERT: 0f 56 SER cc_start: 0.8671 (m) cc_final: 0.8225 (p) REVERT: 0f 67 LYS cc_start: 0.9071 (tttt) cc_final: 0.8744 (pttm) REVERT: 0f 72 SER cc_start: 0.8236 (t) cc_final: 0.7567 (p) REVERT: 0f 73 TYR cc_start: 0.7710 (m-10) cc_final: 0.7322 (m-10) REVERT: 0f 104 PHE cc_start: 0.6005 (m-10) cc_final: 0.5603 (m-80) REVERT: 0f 134 LEU cc_start: 0.8243 (mt) cc_final: 0.7937 (mt) REVERT: 0f 137 PHE cc_start: 0.8570 (m-10) cc_final: 0.7865 (m-10) REVERT: 0f 140 GLU cc_start: 0.8316 (mm-30) cc_final: 0.7740 (mm-30) REVERT: 0f 144 LEU cc_start: 0.9152 (mt) cc_final: 0.8765 (mt) REVERT: 0f 145 LYS cc_start: 0.8862 (ttmm) cc_final: 0.7942 (ttmm) REVERT: 0f 147 ILE cc_start: 0.9036 (mt) cc_final: 0.8534 (mt) REVERT: 0f 148 ILE cc_start: 0.8734 (mt) cc_final: 0.8403 (mt) REVERT: 0f 164 ASN cc_start: 0.6994 (p0) cc_final: 0.6726 (p0) REVERT: 0f 221 MET cc_start: 0.8179 (tpt) cc_final: 0.7886 (tpt) REVERT: 0f 227 ILE cc_start: 0.8534 (tp) cc_final: 0.7210 (tp) REVERT: 0f 258 LEU cc_start: 0.8505 (tp) cc_final: 0.8213 (tp) REVERT: 0f 266 GLU cc_start: 0.8555 (mm-30) cc_final: 0.8218 (mm-30) REVERT: 0f 267 LYS cc_start: 0.9005 (mttm) cc_final: 0.8575 (tmtt) REVERT: 0f 277 LYS cc_start: 0.7416 (mttt) cc_final: 0.6896 (mppt) REVERT: 0g 18 GLN cc_start: 0.9146 (mt0) cc_final: 0.8788 (tm-30) REVERT: 0g 19 LYS cc_start: 0.9147 (tttt) cc_final: 0.8917 (tttt) REVERT: 0g 26 HIS cc_start: 0.8508 (t70) cc_final: 0.8113 (t-90) REVERT: 0g 29 ASN cc_start: 0.8586 (m-40) cc_final: 0.8347 (m-40) REVERT: 0g 42 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7310 (mt-10) REVERT: 0g 52 PHE cc_start: 0.7519 (t80) cc_final: 0.7152 (t80) REVERT: 0g 53 LEU cc_start: 0.8492 (mt) cc_final: 0.8289 (mt) REVERT: 0g 67 LYS cc_start: 0.9060 (tttt) cc_final: 0.8476 (pptt) REVERT: 0g 72 SER cc_start: 0.8160 (t) cc_final: 0.7505 (p) REVERT: 0g 73 TYR cc_start: 0.7601 (m-10) cc_final: 0.7196 (m-10) REVERT: 0g 103 GLU cc_start: 0.7433 (tt0) cc_final: 0.6755 (tt0) REVERT: 0g 106 LEU cc_start: 0.7896 (mt) cc_final: 0.7681 (mt) REVERT: 0g 123 ASN cc_start: 0.7078 (t0) cc_final: 0.5961 (t0) REVERT: 0g 134 LEU cc_start: 0.8216 (mt) cc_final: 0.7880 (mt) REVERT: 0g 137 PHE cc_start: 0.8600 (m-10) cc_final: 0.7543 (m-10) REVERT: 0g 144 LEU cc_start: 0.9077 (mt) cc_final: 0.8694 (mp) REVERT: 0g 148 ILE cc_start: 0.8678 (mt) cc_final: 0.8352 (mt) REVERT: 0g 149 SER cc_start: 0.8496 (t) cc_final: 0.8127 (p) REVERT: 0g 151 ASN cc_start: 0.8666 (m-40) cc_final: 0.7466 (t0) REVERT: 0g 164 ASN cc_start: 0.7146 (p0) cc_final: 0.6730 (p0) REVERT: 0g 181 ASN cc_start: 0.7909 (m-40) cc_final: 0.7605 (m-40) REVERT: 0g 205 TYR cc_start: 0.5635 (t80) cc_final: 0.5419 (t80) REVERT: 0g 207 VAL cc_start: 0.8116 (t) cc_final: 0.7777 (t) REVERT: 0g 210 LEU cc_start: 0.9209 (mt) cc_final: 0.8890 (mt) REVERT: 0g 211 ASN cc_start: 0.8883 (m-40) cc_final: 0.8417 (m110) REVERT: 0g 221 MET cc_start: 0.8201 (tpt) cc_final: 0.7774 (tpt) REVERT: 0g 222 MET cc_start: 0.7686 (mmp) cc_final: 0.7383 (mmp) REVERT: 0g 227 ILE cc_start: 0.8512 (tp) cc_final: 0.6833 (tp) REVERT: 0g 249 GLN cc_start: 0.8708 (tt0) cc_final: 0.8453 (tp40) REVERT: 0g 261 ARG cc_start: 0.6493 (mmt-90) cc_final: 0.6243 (mmt-90) REVERT: 0g 267 LYS cc_start: 0.9054 (mttm) cc_final: 0.8549 (tptt) REVERT: 0g 277 LYS cc_start: 0.7286 (mttt) cc_final: 0.6691 (mttt) REVERT: 0h 16 GLN cc_start: 0.8178 (mm-40) cc_final: 0.7915 (mm-40) REVERT: 0h 25 ILE cc_start: 0.8194 (mt) cc_final: 0.7990 (mt) REVERT: 0h 26 HIS cc_start: 0.8510 (t70) cc_final: 0.7840 (t-90) REVERT: 0h 27 TYR cc_start: 0.8557 (m-80) cc_final: 0.7980 (m-80) REVERT: 0h 29 ASN cc_start: 0.8896 (m-40) cc_final: 0.8547 (m110) REVERT: 0h 42 GLU cc_start: 0.7446 (mt-10) cc_final: 0.6759 (mt-10) REVERT: 0h 47 THR cc_start: 0.5729 (p) cc_final: 0.5289 (t) REVERT: 0h 52 PHE cc_start: 0.7316 (t80) cc_final: 0.6994 (t80) REVERT: 0h 56 SER cc_start: 0.8559 (m) cc_final: 0.8021 (p) REVERT: 0h 60 PHE cc_start: 0.7985 (m-10) cc_final: 0.7557 (m-80) REVERT: 0h 67 LYS cc_start: 0.9066 (tttt) cc_final: 0.8823 (tptt) REVERT: 0h 72 SER cc_start: 0.8005 (t) cc_final: 0.7410 (p) REVERT: 0h 100 TYR cc_start: 0.6246 (t80) cc_final: 0.5819 (t80) REVERT: 0h 104 PHE cc_start: 0.6192 (m-10) cc_final: 0.5978 (m-80) REVERT: 0h 106 LEU cc_start: 0.8008 (mt) cc_final: 0.7745 (mt) REVERT: 0h 126 MET cc_start: 0.7498 (mmm) cc_final: 0.7263 (mmt) REVERT: 0h 137 PHE cc_start: 0.8770 (m-10) cc_final: 0.8005 (m-10) REVERT: 0h 140 GLU cc_start: 0.8261 (mm-30) cc_final: 0.7782 (mm-30) REVERT: 0h 143 GLU cc_start: 0.8386 (tp30) cc_final: 0.7441 (tp30) REVERT: 0h 144 LEU cc_start: 0.9037 (mt) cc_final: 0.8558 (mt) REVERT: 0h 145 LYS cc_start: 0.8753 (ttmm) cc_final: 0.7704 (ttmm) REVERT: 0h 148 ILE cc_start: 0.8833 (mt) cc_final: 0.8602 (mt) REVERT: 0h 149 SER cc_start: 0.8613 (t) cc_final: 0.8304 (p) REVERT: 0h 151 ASN cc_start: 0.8342 (m-40) cc_final: 0.8059 (t0) REVERT: 0h 189 GLU cc_start: 0.8255 (mt-10) cc_final: 0.7974 (mt-10) REVERT: 0h 206 VAL cc_start: 0.8427 (m) cc_final: 0.7758 (p) REVERT: 0h 207 VAL cc_start: 0.8605 (t) cc_final: 0.8195 (t) REVERT: 0h 210 LEU cc_start: 0.9117 (mt) cc_final: 0.8844 (mt) REVERT: 0h 211 ASN cc_start: 0.9028 (m-40) cc_final: 0.8764 (m110) REVERT: 0h 221 MET cc_start: 0.8180 (tpt) cc_final: 0.7951 (tpt) REVERT: 0h 227 ILE cc_start: 0.8385 (tp) cc_final: 0.7438 (tp) REVERT: 0h 249 GLN cc_start: 0.8631 (tt0) cc_final: 0.8398 (tt0) REVERT: 0h 261 ARG cc_start: 0.6690 (mmt-90) cc_final: 0.6447 (mmt-90) REVERT: 0h 266 GLU cc_start: 0.8518 (mm-30) cc_final: 0.8185 (mm-30) REVERT: 0h 279 LYS cc_start: 0.8484 (pttt) cc_final: 0.8266 (pttt) REVERT: 0i 11 SER cc_start: 0.8134 (t) cc_final: 0.7871 (p) REVERT: 0i 14 GLU cc_start: 0.6551 (mm-30) cc_final: 0.5898 (mm-30) REVERT: 0i 18 GLN cc_start: 0.9118 (mt0) cc_final: 0.8664 (mt0) REVERT: 0i 19 LYS cc_start: 0.9196 (tttt) cc_final: 0.8990 (tttt) REVERT: 0i 20 ARG cc_start: 0.8833 (ttt-90) cc_final: 0.8605 (ttm110) REVERT: 0i 26 HIS cc_start: 0.8555 (t70) cc_final: 0.8085 (t-90) REVERT: 0i 29 ASN cc_start: 0.8822 (m-40) cc_final: 0.8594 (m-40) REVERT: 0i 42 GLU cc_start: 0.7126 (mt-10) cc_final: 0.6926 (mt-10) REVERT: 0i 47 THR cc_start: 0.5816 (p) cc_final: 0.5314 (t) REVERT: 0i 52 PHE cc_start: 0.7427 (t80) cc_final: 0.7056 (t80) REVERT: 0i 56 SER cc_start: 0.8658 (m) cc_final: 0.8238 (p) REVERT: 0i 67 LYS cc_start: 0.9134 (tttt) cc_final: 0.8834 (pttm) REVERT: 0i 72 SER cc_start: 0.8250 (t) cc_final: 0.7498 (p) REVERT: 0i 73 TYR cc_start: 0.7611 (m-10) cc_final: 0.7214 (m-10) REVERT: 0i 104 PHE cc_start: 0.6011 (m-10) cc_final: 0.5439 (m-80) REVERT: 0i 134 LEU cc_start: 0.8279 (mt) cc_final: 0.7971 (mt) REVERT: 0i 137 PHE cc_start: 0.8718 (m-10) cc_final: 0.7936 (m-10) REVERT: 0i 140 GLU cc_start: 0.8226 (mm-30) cc_final: 0.7534 (mm-30) REVERT: 0i 141 LEU cc_start: 0.8808 (mt) cc_final: 0.8563 (mt) REVERT: 0i 144 LEU cc_start: 0.9077 (mt) cc_final: 0.8657 (mt) REVERT: 0i 145 LYS cc_start: 0.8859 (ttmm) cc_final: 0.7948 (ttmm) REVERT: 0i 147 ILE cc_start: 0.9044 (mt) cc_final: 0.8629 (mt) REVERT: 0i 148 ILE cc_start: 0.8752 (mt) cc_final: 0.8412 (mt) REVERT: 0i 151 ASN cc_start: 0.8344 (m-40) cc_final: 0.8091 (t0) REVERT: 0i 181 ASN cc_start: 0.8610 (m-40) cc_final: 0.8376 (m-40) REVERT: 0i 206 VAL cc_start: 0.8339 (m) cc_final: 0.7916 (p) REVERT: 0i 207 VAL cc_start: 0.8284 (t) cc_final: 0.7830 (t) REVERT: 0i 210 LEU cc_start: 0.9066 (mt) cc_final: 0.8797 (mt) REVERT: 0i 221 MET cc_start: 0.8137 (tpt) cc_final: 0.7893 (tpt) REVERT: 0i 227 ILE cc_start: 0.8450 (tp) cc_final: 0.7149 (tp) REVERT: 0i 266 GLU cc_start: 0.8518 (mm-30) cc_final: 0.8200 (mm-30) REVERT: 0i 267 LYS cc_start: 0.9052 (mttm) cc_final: 0.8529 (tmtt) REVERT: 0i 277 LYS cc_start: 0.7639 (mttt) cc_final: 0.7194 (mppt) REVERT: 0j 11 SER cc_start: 0.8146 (t) cc_final: 0.7894 (p) REVERT: 0j 14 GLU cc_start: 0.6561 (mm-30) cc_final: 0.6242 (mm-30) REVERT: 0j 18 GLN cc_start: 0.9054 (mt0) cc_final: 0.8704 (tm-30) REVERT: 0j 19 LYS cc_start: 0.9197 (tttt) cc_final: 0.8936 (tttt) REVERT: 0j 20 ARG cc_start: 0.8827 (ttt-90) cc_final: 0.8506 (ttm110) REVERT: 0j 26 HIS cc_start: 0.8527 (t70) cc_final: 0.8182 (t-90) REVERT: 0j 29 ASN cc_start: 0.8794 (m-40) cc_final: 0.8565 (m-40) REVERT: 0j 42 GLU cc_start: 0.7182 (mt-10) cc_final: 0.6850 (mt-10) REVERT: 0j 47 THR cc_start: 0.5892 (p) cc_final: 0.5434 (t) REVERT: 0j 52 PHE cc_start: 0.7282 (t80) cc_final: 0.6857 (t80) REVERT: 0j 56 SER cc_start: 0.8646 (m) cc_final: 0.8208 (p) REVERT: 0j 67 LYS cc_start: 0.9133 (tttt) cc_final: 0.8890 (pttm) REVERT: 0j 72 SER cc_start: 0.8206 (t) cc_final: 0.7543 (p) REVERT: 0j 73 TYR cc_start: 0.7675 (m-10) cc_final: 0.7314 (m-10) REVERT: 0j 103 GLU cc_start: 0.7323 (tt0) cc_final: 0.7089 (tt0) REVERT: 0j 134 LEU cc_start: 0.8328 (mt) cc_final: 0.8022 (mt) REVERT: 0j 137 PHE cc_start: 0.8582 (m-10) cc_final: 0.7849 (m-10) REVERT: 0j 140 GLU cc_start: 0.8324 (mm-30) cc_final: 0.7839 (mm-30) REVERT: 0j 144 LEU cc_start: 0.9145 (mt) cc_final: 0.8750 (mt) REVERT: 0j 145 LYS cc_start: 0.8865 (ttmm) cc_final: 0.7944 (ttmm) REVERT: 0j 147 ILE cc_start: 0.9076 (mt) cc_final: 0.8749 (mt) REVERT: 0j 148 ILE cc_start: 0.8751 (mt) cc_final: 0.8425 (mt) REVERT: 0j 189 GLU cc_start: 0.8339 (mt-10) cc_final: 0.8018 (mt-10) REVERT: 0j 205 TYR cc_start: 0.6223 (t80) cc_final: 0.5936 (t80) REVERT: 0j 206 VAL cc_start: 0.8356 (m) cc_final: 0.7733 (p) REVERT: 0j 210 LEU cc_start: 0.9135 (mt) cc_final: 0.8861 (mt) REVERT: 0j 211 ASN cc_start: 0.9087 (m-40) cc_final: 0.8746 (m110) REVERT: 0j 221 MET cc_start: 0.8132 (tpt) cc_final: 0.7802 (tpt) REVERT: 0j 227 ILE cc_start: 0.8615 (tp) cc_final: 0.8257 (tp) REVERT: 0j 262 GLU cc_start: 0.7419 (mt-10) cc_final: 0.6709 (mt-10) REVERT: 0j 266 GLU cc_start: 0.8645 (mm-30) cc_final: 0.8299 (mm-30) REVERT: 0j 267 LYS cc_start: 0.9112 (mttm) cc_final: 0.8596 (tmtt) REVERT: 0j 277 LYS cc_start: 0.7594 (mttt) cc_final: 0.7125 (mttt) REVERT: 0k 14 GLU cc_start: 0.6664 (mm-30) cc_final: 0.6427 (mm-30) REVERT: 0k 18 GLN cc_start: 0.9040 (mt0) cc_final: 0.8522 (tm-30) REVERT: 0k 19 LYS cc_start: 0.9222 (tttt) cc_final: 0.8920 (tttt) REVERT: 0k 26 HIS cc_start: 0.8480 (t70) cc_final: 0.7821 (t-90) REVERT: 0k 27 TYR cc_start: 0.8500 (m-80) cc_final: 0.7318 (m-80) REVERT: 0k 29 ASN cc_start: 0.8853 (m-40) cc_final: 0.8148 (p0) REVERT: 0k 42 GLU cc_start: 0.7383 (mt-10) cc_final: 0.6681 (mt-10) REVERT: 0k 47 THR cc_start: 0.5978 (p) cc_final: 0.5539 (t) REVERT: 0k 52 PHE cc_start: 0.7523 (t80) cc_final: 0.7020 (t80) REVERT: 0k 56 SER cc_start: 0.8514 (m) cc_final: 0.8194 (p) REVERT: 0k 60 PHE cc_start: 0.8123 (m-10) cc_final: 0.7901 (m-80) REVERT: 0k 72 SER cc_start: 0.8011 (t) cc_final: 0.7497 (p) REVERT: 0k 100 TYR cc_start: 0.6324 (t80) cc_final: 0.6057 (t80) REVERT: 0k 104 PHE cc_start: 0.5881 (m-10) cc_final: 0.5466 (m-80) REVERT: 0k 106 LEU cc_start: 0.8050 (mt) cc_final: 0.7824 (mt) REVERT: 0k 134 LEU cc_start: 0.8379 (mt) cc_final: 0.8094 (mt) REVERT: 0k 137 PHE cc_start: 0.8750 (m-10) cc_final: 0.8121 (m-10) REVERT: 0k 140 GLU cc_start: 0.8306 (mm-30) cc_final: 0.7871 (mm-30) REVERT: 0k 141 LEU cc_start: 0.8863 (mt) cc_final: 0.8640 (mt) REVERT: 0k 144 LEU cc_start: 0.9071 (mt) cc_final: 0.8603 (mt) REVERT: 0k 145 LYS cc_start: 0.8781 (ttmm) cc_final: 0.7877 (ttmm) REVERT: 0k 147 ILE cc_start: 0.9040 (mt) cc_final: 0.8561 (mt) REVERT: 0k 149 SER cc_start: 0.8648 (t) cc_final: 0.8357 (p) REVERT: 0k 151 ASN cc_start: 0.8250 (m-40) cc_final: 0.7963 (t0) REVERT: 0k 189 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7954 (mp0) REVERT: 0k 206 VAL cc_start: 0.8520 (m) cc_final: 0.7862 (p) REVERT: 0k 210 LEU cc_start: 0.9108 (mt) cc_final: 0.8825 (mt) REVERT: 0k 211 ASN cc_start: 0.9023 (m-40) cc_final: 0.8324 (m110) REVERT: 0k 221 MET cc_start: 0.8159 (tpt) cc_final: 0.7827 (tpt) REVERT: 0k 222 MET cc_start: 0.7717 (mmp) cc_final: 0.6530 (ttm) REVERT: 0k 227 ILE cc_start: 0.8535 (tp) cc_final: 0.6702 (tp) REVERT: 0k 249 GLN cc_start: 0.8694 (tt0) cc_final: 0.8316 (tt0) REVERT: 0k 261 ARG cc_start: 0.6688 (mmt-90) cc_final: 0.6444 (mmt-90) REVERT: 0k 266 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8278 (mm-30) REVERT: 0l 14 GLU cc_start: 0.6435 (mm-30) cc_final: 0.5991 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8172 (mm-40) cc_final: 0.7967 (mm-40) REVERT: 0l 18 GLN cc_start: 0.9125 (mt0) cc_final: 0.8728 (mt0) REVERT: 0l 26 HIS cc_start: 0.8446 (t70) cc_final: 0.8055 (t-90) REVERT: 0l 33 SER cc_start: 0.8703 (m) cc_final: 0.8387 (p) REVERT: 0l 47 THR cc_start: 0.5594 (p) cc_final: 0.5098 (t) REVERT: 0l 52 PHE cc_start: 0.7500 (t80) cc_final: 0.7101 (t80) REVERT: 0l 56 SER cc_start: 0.8479 (m) cc_final: 0.8053 (p) REVERT: 0l 57 ILE cc_start: 0.8461 (mt) cc_final: 0.8152 (tp) REVERT: 0l 72 SER cc_start: 0.8197 (t) cc_final: 0.7685 (p) REVERT: 0l 100 TYR cc_start: 0.6336 (t80) cc_final: 0.5737 (t80) REVERT: 0l 104 PHE cc_start: 0.6459 (m-10) cc_final: 0.5638 (m-80) REVERT: 0l 123 ASN cc_start: 0.7066 (t0) cc_final: 0.5219 (t0) REVERT: 0l 134 LEU cc_start: 0.8531 (mt) cc_final: 0.8237 (mt) REVERT: 0l 137 PHE cc_start: 0.8590 (m-10) cc_final: 0.8052 (m-10) REVERT: 0l 140 GLU cc_start: 0.8336 (mm-30) cc_final: 0.7753 (mm-30) REVERT: 0l 144 LEU cc_start: 0.9134 (mt) cc_final: 0.8650 (mp) REVERT: 0l 148 ILE cc_start: 0.8758 (mt) cc_final: 0.8465 (mt) REVERT: 0l 149 SER cc_start: 0.8608 (t) cc_final: 0.8213 (p) REVERT: 0l 151 ASN cc_start: 0.8491 (m-40) cc_final: 0.7501 (t0) REVERT: 0l 155 GLN cc_start: 0.7999 (mm-40) cc_final: 0.7730 (mm110) REVERT: 0l 164 ASN cc_start: 0.7171 (p0) cc_final: 0.6558 (p0) REVERT: 0l 205 TYR cc_start: 0.5860 (t80) cc_final: 0.5617 (t80) REVERT: 0l 206 VAL cc_start: 0.8489 (m) cc_final: 0.8280 (m) REVERT: 0l 210 LEU cc_start: 0.9166 (mt) cc_final: 0.8895 (mt) REVERT: 0l 211 ASN cc_start: 0.8955 (m-40) cc_final: 0.8720 (m-40) REVERT: 0l 213 GLN cc_start: 0.8495 (tp40) cc_final: 0.8211 (tp-100) REVERT: 0l 219 ASN cc_start: 0.8244 (m-40) cc_final: 0.8044 (p0) REVERT: 0l 221 MET cc_start: 0.8051 (tpt) cc_final: 0.7805 (tpt) REVERT: 0l 222 MET cc_start: 0.7686 (mmp) cc_final: 0.7283 (mmm) REVERT: 0l 249 GLN cc_start: 0.8765 (tt0) cc_final: 0.7999 (tt0) REVERT: 0l 250 ILE cc_start: 0.8402 (mt) cc_final: 0.8174 (mt) REVERT: 0l 262 GLU cc_start: 0.7258 (mt-10) cc_final: 0.6458 (mt-10) REVERT: 0l 266 GLU cc_start: 0.8514 (mm-30) cc_final: 0.8223 (mm-30) REVERT: 0l 267 LYS cc_start: 0.9074 (mttm) cc_final: 0.8595 (tptt) REVERT: 0l 277 LYS cc_start: 0.7501 (mttt) cc_final: 0.7176 (mppt) outliers start: 0 outliers final: 0 residues processed: 1669 average time/residue: 0.4114 time to fit residues: 1045.1424 Evaluate side-chains 1453 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1453 time to evaluate : 2.745 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 283 optimal weight: 0.8980 chunk 254 optimal weight: 0.9980 chunk 141 optimal weight: 0.5980 chunk 86 optimal weight: 0.7980 chunk 171 optimal weight: 0.0060 chunk 136 optimal weight: 1.9990 chunk 263 optimal weight: 0.9980 chunk 101 optimal weight: 0.5980 chunk 160 optimal weight: 0.6980 chunk 196 optimal weight: 1.9990 chunk 305 optimal weight: 0.5980 overall best weight: 0.4996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 21 ASN 0a 58 HIS ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 151 ASN 0a 211 ASN 0a 213 GLN 0a 269 ASN ** 0b 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 58 HIS ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 101 GLN 0b 124 ASN 0b 151 ASN 0b 211 ASN 0b 213 GLN ** 0b 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 269 ASN 0c 16 GLN 0c 21 ASN 0c 58 HIS ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN 0c 211 ASN 0c 269 ASN 0d 21 ASN 0d 58 HIS ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 211 ASN 0d 213 GLN 0d 269 ASN ** 0e 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 58 HIS ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 124 ASN 0e 151 ASN 0e 211 ASN 0e 213 GLN 0e 269 ASN 0f 16 GLN 0f 21 ASN 0f 58 HIS ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 213 GLN 0f 269 ASN 0g 16 GLN 0g 21 ASN 0g 58 HIS ** 0g 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 211 ASN 0g 213 GLN 0g 269 ASN ** 0h 18 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 58 HIS ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 101 GLN 0h 124 ASN 0h 211 ASN 0h 213 GLN ** 0h 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 219 ASN 0h 269 ASN 0i 16 GLN 0i 21 ASN ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 213 GLN 0i 269 ASN 0j 16 GLN 0j 58 HIS ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 211 ASN 0j 213 GLN 0j 269 ASN ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 124 ASN 0k 181 ASN 0k 213 GLN 0k 269 ASN 0l 21 ASN ** 0l 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 58 HIS ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 211 ASN 0l 269 ASN Total number of N/Q/H flips: 65 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6278 moved from start: 0.4943 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 27456 Z= 0.255 Angle : 0.694 9.103 37236 Z= 0.377 Chirality : 0.045 0.314 4032 Planarity : 0.005 0.051 4896 Dihedral : 5.527 25.316 3660 Min Nonbonded Distance : 2.084 Molprobity Statistics. All-atom Clashscore : 16.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.68 % Favored : 95.32 % Rotamer: Outliers : 3.90 % Allowed : 13.23 % Favored : 82.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.79 (0.13), residues: 3312 helix: -1.29 (0.11), residues: 1656 sheet: -4.03 (0.18), residues: 384 loop : -1.63 (0.16), residues: 1272 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP0h 23 HIS 0.005 0.001 HIS0k 58 PHE 0.023 0.002 PHE0e 137 TYR 0.031 0.002 TYR0k 73 ARG 0.006 0.001 ARG0f 162 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1639 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 110 poor density : 1529 time to evaluate : 2.950 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 16 GLN cc_start: 0.8271 (mm-40) cc_final: 0.7797 (mm-40) REVERT: 0a 29 ASN cc_start: 0.8629 (m-40) cc_final: 0.8350 (m-40) REVERT: 0a 33 SER cc_start: 0.8891 (m) cc_final: 0.8523 (p) REVERT: 0a 42 GLU cc_start: 0.7525 (mt-10) cc_final: 0.6977 (mt-10) REVERT: 0a 47 THR cc_start: 0.4850 (p) cc_final: 0.4299 (t) REVERT: 0a 52 PHE cc_start: 0.7836 (t80) cc_final: 0.7627 (t80) REVERT: 0a 57 ILE cc_start: 0.8916 (mt) cc_final: 0.8551 (tp) REVERT: 0a 72 SER cc_start: 0.7949 (t) cc_final: 0.7472 (p) REVERT: 0a 104 PHE cc_start: 0.6886 (m-10) cc_final: 0.6289 (m-80) REVERT: 0a 134 LEU cc_start: 0.8515 (mt) cc_final: 0.8291 (mt) REVERT: 0a 145 LYS cc_start: 0.9003 (ttmm) cc_final: 0.8309 (ttmm) REVERT: 0a 148 ILE cc_start: 0.8818 (mt) cc_final: 0.8532 (mt) REVERT: 0a 149 SER cc_start: 0.8645 (t) cc_final: 0.8316 (p) REVERT: 0a 151 ASN cc_start: 0.8508 (m110) cc_final: 0.7376 (t0) REVERT: 0a 152 GLN cc_start: 0.8598 (tp40) cc_final: 0.8278 (tp40) REVERT: 0a 155 GLN cc_start: 0.8267 (mm110) cc_final: 0.7550 (mm110) REVERT: 0a 213 GLN cc_start: 0.8637 (tp40) cc_final: 0.8170 (tp40) REVERT: 0a 221 MET cc_start: 0.8072 (tpt) cc_final: 0.7751 (tpt) REVERT: 0a 222 MET cc_start: 0.8178 (mmp) cc_final: 0.7761 (mmp) REVERT: 0a 227 ILE cc_start: 0.8350 (tp) cc_final: 0.8124 (tp) REVERT: 0a 249 GLN cc_start: 0.9152 (OUTLIER) cc_final: 0.8934 (tt0) REVERT: 0a 262 GLU cc_start: 0.7667 (mt-10) cc_final: 0.7146 (mm-30) REVERT: 0a 266 GLU cc_start: 0.8729 (mm-30) cc_final: 0.8408 (mm-30) REVERT: 0a 277 LYS cc_start: 0.8088 (mttt) cc_final: 0.7622 (mppt) REVERT: 0b 9 TYR cc_start: 0.4170 (m-10) cc_final: 0.2853 (t80) REVERT: 0b 16 GLN cc_start: 0.8304 (mm-40) cc_final: 0.7985 (mm-40) REVERT: 0b 22 ARG cc_start: 0.8560 (OUTLIER) cc_final: 0.8269 (tpt170) REVERT: 0b 23 TRP cc_start: 0.8320 (m100) cc_final: 0.7624 (m100) REVERT: 0b 29 ASN cc_start: 0.8918 (m-40) cc_final: 0.8545 (m110) REVERT: 0b 33 SER cc_start: 0.9109 (m) cc_final: 0.8857 (p) REVERT: 0b 47 THR cc_start: 0.5789 (p) cc_final: 0.5264 (t) REVERT: 0b 56 SER cc_start: 0.8972 (m) cc_final: 0.8464 (p) REVERT: 0b 60 PHE cc_start: 0.7939 (m-10) cc_final: 0.7681 (m-80) REVERT: 0b 65 PHE cc_start: 0.8090 (t80) cc_final: 0.7639 (t80) REVERT: 0b 72 SER cc_start: 0.8047 (t) cc_final: 0.7377 (p) REVERT: 0b 73 TYR cc_start: 0.7398 (m-10) cc_final: 0.7158 (m-10) REVERT: 0b 93 PHE cc_start: 0.7613 (t80) cc_final: 0.7299 (t80) REVERT: 0b 104 PHE cc_start: 0.6805 (m-10) cc_final: 0.6225 (m-80) REVERT: 0b 107 TYR cc_start: 0.5694 (m-10) cc_final: 0.5097 (m-10) REVERT: 0b 117 MET cc_start: 0.7284 (mtp) cc_final: 0.6650 (mtm) REVERT: 0b 124 ASN cc_start: 0.8426 (p0) cc_final: 0.8126 (p0) REVERT: 0b 135 GLU cc_start: 0.8227 (mt-10) cc_final: 0.7901 (mt-10) REVERT: 0b 141 LEU cc_start: 0.8801 (mt) cc_final: 0.8520 (mt) REVERT: 0b 144 LEU cc_start: 0.9144 (mt) cc_final: 0.8755 (mt) REVERT: 0b 145 LYS cc_start: 0.8901 (ttmm) cc_final: 0.8174 (ttmm) REVERT: 0b 148 ILE cc_start: 0.9058 (mt) cc_final: 0.8287 (mt) REVERT: 0b 151 ASN cc_start: 0.8439 (m110) cc_final: 0.7813 (t160) REVERT: 0b 162 ARG cc_start: 0.7650 (mtm-85) cc_final: 0.7380 (mtm-85) REVERT: 0b 176 ASN cc_start: 0.7698 (t0) cc_final: 0.7497 (t0) REVERT: 0b 196 ILE cc_start: 0.8743 (OUTLIER) cc_final: 0.8338 (tt) REVERT: 0b 207 VAL cc_start: 0.8552 (t) cc_final: 0.8242 (t) REVERT: 0b 209 LYS cc_start: 0.8987 (mtmt) cc_final: 0.8666 (ttpt) REVERT: 0b 211 ASN cc_start: 0.8645 (m110) cc_final: 0.8201 (m-40) REVERT: 0b 213 GLN cc_start: 0.8648 (tp40) cc_final: 0.8336 (tp40) REVERT: 0b 227 ILE cc_start: 0.8522 (tp) cc_final: 0.8117 (tp) REVERT: 0b 262 GLU cc_start: 0.7724 (mt-10) cc_final: 0.6773 (mm-30) REVERT: 0b 266 GLU cc_start: 0.8650 (mm-30) cc_final: 0.7992 (mm-30) REVERT: 0c 16 GLN cc_start: 0.7984 (mm110) cc_final: 0.7510 (mm110) REVERT: 0c 19 LYS cc_start: 0.9336 (tttt) cc_final: 0.9100 (tttt) REVERT: 0c 30 TYR cc_start: 0.8410 (t80) cc_final: 0.8133 (t80) REVERT: 0c 32 GLN cc_start: 0.8603 (tp40) cc_final: 0.8161 (pt0) REVERT: 0c 42 GLU cc_start: 0.7746 (mt-10) cc_final: 0.7384 (mt-10) REVERT: 0c 47 THR cc_start: 0.5664 (p) cc_final: 0.5056 (t) REVERT: 0c 52 PHE cc_start: 0.7756 (t80) cc_final: 0.7504 (t80) REVERT: 0c 65 PHE cc_start: 0.8186 (t80) cc_final: 0.7409 (t80) REVERT: 0c 72 SER cc_start: 0.8327 (t) cc_final: 0.7758 (p) REVERT: 0c 73 TYR cc_start: 0.7841 (m-10) cc_final: 0.7614 (m-10) REVERT: 0c 103 GLU cc_start: 0.8614 (pm20) cc_final: 0.8093 (tt0) REVERT: 0c 104 PHE cc_start: 0.5540 (m-80) cc_final: 0.4783 (m-80) REVERT: 0c 137 PHE cc_start: 0.8379 (m-10) cc_final: 0.7912 (m-10) REVERT: 0c 144 LEU cc_start: 0.9132 (mt) cc_final: 0.8917 (mt) REVERT: 0c 145 LYS cc_start: 0.8910 (ttmm) cc_final: 0.8018 (ttmm) REVERT: 0c 147 ILE cc_start: 0.9178 (mt) cc_final: 0.8824 (mt) REVERT: 0c 148 ILE cc_start: 0.8965 (mt) cc_final: 0.8717 (mt) REVERT: 0c 151 ASN cc_start: 0.8307 (m-40) cc_final: 0.7916 (t0) REVERT: 0c 170 SER cc_start: 0.8300 (t) cc_final: 0.7984 (p) REVERT: 0c 213 GLN cc_start: 0.8415 (tp40) cc_final: 0.8167 (tp40) REVERT: 0c 262 GLU cc_start: 0.7610 (mt-10) cc_final: 0.6894 (mm-30) REVERT: 0c 266 GLU cc_start: 0.8737 (mm-30) cc_final: 0.8360 (mm-30) REVERT: 0c 267 LYS cc_start: 0.9037 (mttm) cc_final: 0.8551 (tmtt) REVERT: 0c 277 LYS cc_start: 0.8264 (mttt) cc_final: 0.7723 (mppt) REVERT: 0d 16 GLN cc_start: 0.8383 (mm-40) cc_final: 0.7838 (mm-40) REVERT: 0d 19 LYS cc_start: 0.9225 (tttt) cc_final: 0.8979 (tttt) REVERT: 0d 23 TRP cc_start: 0.8168 (t-100) cc_final: 0.7853 (t-100) REVERT: 0d 29 ASN cc_start: 0.8644 (m-40) cc_final: 0.8359 (m-40) REVERT: 0d 33 SER cc_start: 0.8920 (m) cc_final: 0.8519 (p) REVERT: 0d 47 THR cc_start: 0.5233 (p) cc_final: 0.4685 (t) REVERT: 0d 52 PHE cc_start: 0.7883 (t80) cc_final: 0.7611 (t80) REVERT: 0d 57 ILE cc_start: 0.8920 (mt) cc_final: 0.8625 (mm) REVERT: 0d 72 SER cc_start: 0.7981 (t) cc_final: 0.7440 (p) REVERT: 0d 103 GLU cc_start: 0.7657 (tt0) cc_final: 0.7443 (tt0) REVERT: 0d 104 PHE cc_start: 0.6844 (m-10) cc_final: 0.6212 (m-80) REVERT: 0d 121 ILE cc_start: 0.6824 (mt) cc_final: 0.6549 (mt) REVERT: 0d 134 LEU cc_start: 0.8529 (mt) cc_final: 0.8326 (mt) REVERT: 0d 145 LYS cc_start: 0.9071 (ttmm) cc_final: 0.8225 (ttmm) REVERT: 0d 148 ILE cc_start: 0.8742 (mt) cc_final: 0.8471 (mt) REVERT: 0d 149 SER cc_start: 0.8491 (t) cc_final: 0.8220 (p) REVERT: 0d 151 ASN cc_start: 0.8449 (m-40) cc_final: 0.7635 (t0) REVERT: 0d 152 GLN cc_start: 0.8596 (tp40) cc_final: 0.8390 (tp40) REVERT: 0d 155 GLN cc_start: 0.8363 (mm-40) cc_final: 0.8047 (mm110) REVERT: 0d 186 PHE cc_start: 0.5290 (OUTLIER) cc_final: 0.3880 (t80) REVERT: 0d 206 VAL cc_start: 0.8720 (m) cc_final: 0.8241 (t) REVERT: 0d 210 LEU cc_start: 0.9182 (mt) cc_final: 0.8681 (mt) REVERT: 0d 213 GLN cc_start: 0.8762 (tp40) cc_final: 0.8290 (tp40) REVERT: 0d 221 MET cc_start: 0.7990 (tpt) cc_final: 0.7726 (tpt) REVERT: 0d 222 MET cc_start: 0.8198 (mmp) cc_final: 0.7683 (mmp) REVERT: 0d 227 ILE cc_start: 0.8402 (tp) cc_final: 0.8146 (tp) REVERT: 0d 262 GLU cc_start: 0.7594 (mt-10) cc_final: 0.7030 (mm-30) REVERT: 0d 266 GLU cc_start: 0.8707 (mm-30) cc_final: 0.8395 (mm-30) REVERT: 0e 9 TYR cc_start: 0.4076 (m-10) cc_final: 0.2677 (t80) REVERT: 0e 16 GLN cc_start: 0.8303 (mm-40) cc_final: 0.8008 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8404 (m100) cc_final: 0.7758 (m100) REVERT: 0e 29 ASN cc_start: 0.8920 (m-40) cc_final: 0.8524 (m110) REVERT: 0e 33 SER cc_start: 0.9027 (m) cc_final: 0.8688 (p) REVERT: 0e 47 THR cc_start: 0.5547 (p) cc_final: 0.4968 (t) REVERT: 0e 56 SER cc_start: 0.8910 (m) cc_final: 0.8568 (p) REVERT: 0e 72 SER cc_start: 0.7999 (t) cc_final: 0.7304 (p) REVERT: 0e 104 PHE cc_start: 0.6078 (m-10) cc_final: 0.5737 (m-80) REVERT: 0e 112 MET cc_start: 0.6626 (mmm) cc_final: 0.6357 (ptp) REVERT: 0e 124 ASN cc_start: 0.8495 (p0) cc_final: 0.8140 (p0) REVERT: 0e 135 GLU cc_start: 0.8224 (mt-10) cc_final: 0.7900 (mt-10) REVERT: 0e 137 PHE cc_start: 0.8527 (m-10) cc_final: 0.8018 (m-10) REVERT: 0e 141 LEU cc_start: 0.8839 (mt) cc_final: 0.8551 (mt) REVERT: 0e 144 LEU cc_start: 0.9300 (mt) cc_final: 0.9089 (mt) REVERT: 0e 145 LYS cc_start: 0.8898 (ttmm) cc_final: 0.8158 (ttmm) REVERT: 0e 147 ILE cc_start: 0.9020 (mt) cc_final: 0.8585 (mt) REVERT: 0e 148 ILE cc_start: 0.9080 (mt) cc_final: 0.8781 (mt) REVERT: 0e 149 SER cc_start: 0.8582 (t) cc_final: 0.8308 (p) REVERT: 0e 151 ASN cc_start: 0.8399 (m110) cc_final: 0.7993 (t160) REVERT: 0e 153 ASN cc_start: 0.8657 (m-40) cc_final: 0.8456 (m-40) REVERT: 0e 206 VAL cc_start: 0.8692 (m) cc_final: 0.8465 (m) REVERT: 0e 211 ASN cc_start: 0.8641 (m110) cc_final: 0.7957 (m110) REVERT: 0e 213 GLN cc_start: 0.8595 (tp40) cc_final: 0.8305 (tp40) REVERT: 0e 218 TRP cc_start: 0.8820 (m100) cc_final: 0.8476 (m100) REVERT: 0e 221 MET cc_start: 0.8092 (tpt) cc_final: 0.7659 (tpt) REVERT: 0e 222 MET cc_start: 0.8188 (mmp) cc_final: 0.7309 (mmp) REVERT: 0e 249 GLN cc_start: 0.8958 (tt0) cc_final: 0.8739 (tt0) REVERT: 0e 251 GLU cc_start: 0.1035 (mt-10) cc_final: 0.0720 (mt-10) REVERT: 0e 252 SER cc_start: 0.8457 (p) cc_final: 0.8218 (p) REVERT: 0e 262 GLU cc_start: 0.7724 (mt-10) cc_final: 0.6809 (mm-30) REVERT: 0e 266 GLU cc_start: 0.8696 (mm-30) cc_final: 0.7923 (mm-30) REVERT: 0e 267 LYS cc_start: 0.9175 (mttm) cc_final: 0.8669 (tppt) REVERT: 0e 279 LYS cc_start: 0.8425 (pttt) cc_final: 0.8150 (tttm) REVERT: 0f 9 TYR cc_start: 0.4387 (m-10) cc_final: 0.2960 (t80) REVERT: 0f 14 GLU cc_start: 0.6729 (mm-30) cc_final: 0.6392 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8344 (mm110) cc_final: 0.7643 (pt0) REVERT: 0f 17 ARG cc_start: 0.8239 (tmm-80) cc_final: 0.7850 (tmt-80) REVERT: 0f 22 ARG cc_start: 0.8714 (tpp-160) cc_final: 0.8262 (tpp80) REVERT: 0f 23 TRP cc_start: 0.8234 (t-100) cc_final: 0.7897 (t-100) REVERT: 0f 29 ASN cc_start: 0.8877 (m-40) cc_final: 0.8599 (m-40) REVERT: 0f 30 TYR cc_start: 0.8488 (t80) cc_final: 0.7902 (t80) REVERT: 0f 32 GLN cc_start: 0.8637 (tp40) cc_final: 0.8263 (pt0) REVERT: 0f 42 GLU cc_start: 0.7727 (mt-10) cc_final: 0.7295 (mt-10) REVERT: 0f 47 THR cc_start: 0.5625 (p) cc_final: 0.5079 (t) REVERT: 0f 72 SER cc_start: 0.8180 (t) cc_final: 0.7684 (p) REVERT: 0f 103 GLU cc_start: 0.7479 (OUTLIER) cc_final: 0.7035 (tt0) REVERT: 0f 112 MET cc_start: 0.6882 (mmm) cc_final: 0.6479 (ptp) REVERT: 0f 115 GLU cc_start: 0.8535 (tp30) cc_final: 0.8333 (mm-30) REVERT: 0f 117 MET cc_start: 0.7335 (mtp) cc_final: 0.6677 (mtp) REVERT: 0f 137 PHE cc_start: 0.8459 (m-10) cc_final: 0.7646 (m-10) REVERT: 0f 144 LEU cc_start: 0.9100 (mt) cc_final: 0.8789 (mt) REVERT: 0f 145 LYS cc_start: 0.9069 (ttmm) cc_final: 0.8248 (ttmm) REVERT: 0f 147 ILE cc_start: 0.8868 (mt) cc_final: 0.8663 (mt) REVERT: 0f 148 ILE cc_start: 0.8928 (mt) cc_final: 0.8610 (mt) REVERT: 0f 151 ASN cc_start: 0.8450 (t0) cc_final: 0.8053 (t0) REVERT: 0f 152 GLN cc_start: 0.8657 (tp40) cc_final: 0.8408 (tp40) REVERT: 0f 196 ILE cc_start: 0.8543 (tt) cc_final: 0.8225 (tt) REVERT: 0f 197 GLU cc_start: 0.8011 (tp30) cc_final: 0.7669 (mp0) REVERT: 0f 200 LYS cc_start: 0.9244 (tppp) cc_final: 0.8795 (tppp) REVERT: 0f 213 GLN cc_start: 0.8605 (tp40) cc_final: 0.8333 (tp40) REVERT: 0f 218 TRP cc_start: 0.8855 (m100) cc_final: 0.8412 (m100) REVERT: 0f 221 MET cc_start: 0.7896 (tpt) cc_final: 0.7593 (tpt) REVERT: 0f 222 MET cc_start: 0.8016 (mmp) cc_final: 0.7661 (mmp) REVERT: 0f 262 GLU cc_start: 0.7662 (mt-10) cc_final: 0.6910 (mm-30) REVERT: 0f 266 GLU cc_start: 0.8756 (mm-30) cc_final: 0.8252 (mm-30) REVERT: 0f 267 LYS cc_start: 0.9071 (mttm) cc_final: 0.8632 (tmtt) REVERT: 0f 277 LYS cc_start: 0.8224 (mttt) cc_final: 0.7741 (mppt) REVERT: 0g 14 GLU cc_start: 0.6579 (mm-30) cc_final: 0.6325 (mp0) REVERT: 0g 16 GLN cc_start: 0.8171 (mm110) cc_final: 0.7812 (mm110) REVERT: 0g 23 TRP cc_start: 0.8323 (t-100) cc_final: 0.7901 (t-100) REVERT: 0g 33 SER cc_start: 0.8893 (m) cc_final: 0.8542 (p) REVERT: 0g 42 GLU cc_start: 0.7758 (mt-10) cc_final: 0.7212 (mt-10) REVERT: 0g 47 THR cc_start: 0.5371 (p) cc_final: 0.4490 (t) REVERT: 0g 52 PHE cc_start: 0.7834 (t80) cc_final: 0.7610 (t80) REVERT: 0g 60 PHE cc_start: 0.8512 (m-80) cc_final: 0.8253 (m-80) REVERT: 0g 72 SER cc_start: 0.8230 (t) cc_final: 0.7735 (p) REVERT: 0g 112 MET cc_start: 0.7004 (mmm) cc_final: 0.6528 (pmm) REVERT: 0g 117 MET cc_start: 0.6961 (mtp) cc_final: 0.5305 (mtp) REVERT: 0g 124 ASN cc_start: 0.8528 (p0) cc_final: 0.8292 (p0) REVERT: 0g 145 LYS cc_start: 0.9004 (ttmm) cc_final: 0.8165 (ttmm) REVERT: 0g 148 ILE cc_start: 0.8812 (mt) cc_final: 0.8546 (mt) REVERT: 0g 149 SER cc_start: 0.8573 (t) cc_final: 0.8356 (p) REVERT: 0g 151 ASN cc_start: 0.8519 (m-40) cc_final: 0.7663 (t0) REVERT: 0g 152 GLN cc_start: 0.8560 (tp40) cc_final: 0.8358 (tp40) REVERT: 0g 155 GLN cc_start: 0.8287 (mm110) cc_final: 0.7697 (mm110) REVERT: 0g 181 ASN cc_start: 0.8285 (m-40) cc_final: 0.7822 (m110) REVERT: 0g 189 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7883 (mt-10) REVERT: 0g 207 VAL cc_start: 0.8497 (t) cc_final: 0.8048 (t) REVERT: 0g 210 LEU cc_start: 0.9163 (mt) cc_final: 0.8522 (mt) REVERT: 0g 213 GLN cc_start: 0.8770 (tp40) cc_final: 0.8337 (pm20) REVERT: 0g 221 MET cc_start: 0.8089 (tpt) cc_final: 0.7831 (tpt) REVERT: 0g 227 ILE cc_start: 0.8256 (tp) cc_final: 0.7782 (tp) REVERT: 0g 262 GLU cc_start: 0.7378 (mt-10) cc_final: 0.6906 (mm-30) REVERT: 0g 266 GLU cc_start: 0.8732 (mm-30) cc_final: 0.8430 (mm-30) REVERT: 0g 277 LYS cc_start: 0.7976 (mttt) cc_final: 0.7581 (mmtt) REVERT: 0h 16 GLN cc_start: 0.8295 (mm-40) cc_final: 0.8021 (mm-40) REVERT: 0h 23 TRP cc_start: 0.8342 (m100) cc_final: 0.7631 (m100) REVERT: 0h 29 ASN cc_start: 0.8936 (m-40) cc_final: 0.8535 (m110) REVERT: 0h 33 SER cc_start: 0.8725 (m) cc_final: 0.8447 (p) REVERT: 0h 37 GLN cc_start: 0.7257 (tm-30) cc_final: 0.7035 (tm-30) REVERT: 0h 39 PHE cc_start: 0.5972 (m-80) cc_final: 0.5304 (m-10) REVERT: 0h 47 THR cc_start: 0.5345 (p) cc_final: 0.4905 (t) REVERT: 0h 56 SER cc_start: 0.8954 (m) cc_final: 0.8416 (p) REVERT: 0h 60 PHE cc_start: 0.7952 (m-10) cc_final: 0.7688 (m-80) REVERT: 0h 65 PHE cc_start: 0.8104 (t80) cc_final: 0.7715 (t80) REVERT: 0h 72 SER cc_start: 0.8068 (t) cc_final: 0.7407 (p) REVERT: 0h 93 PHE cc_start: 0.7637 (t80) cc_final: 0.7339 (t80) REVERT: 0h 104 PHE cc_start: 0.6953 (m-10) cc_final: 0.6316 (m-80) REVERT: 0h 112 MET cc_start: 0.6673 (mmm) cc_final: 0.6439 (ptp) REVERT: 0h 117 MET cc_start: 0.7272 (mtp) cc_final: 0.6743 (mtp) REVERT: 0h 134 LEU cc_start: 0.8368 (mt) cc_final: 0.8131 (mt) REVERT: 0h 135 GLU cc_start: 0.8197 (mt-10) cc_final: 0.7836 (mt-10) REVERT: 0h 145 LYS cc_start: 0.8950 (ttmm) cc_final: 0.8027 (ttmm) REVERT: 0h 147 ILE cc_start: 0.9078 (mt) cc_final: 0.8705 (mt) REVERT: 0h 148 ILE cc_start: 0.9046 (mt) cc_final: 0.8710 (mt) REVERT: 0h 151 ASN cc_start: 0.8460 (m-40) cc_final: 0.7869 (t160) REVERT: 0h 164 ASN cc_start: 0.7249 (p0) cc_final: 0.6895 (p0) REVERT: 0h 168 GLN cc_start: 0.7717 (tp40) cc_final: 0.7509 (tp40) REVERT: 0h 176 ASN cc_start: 0.8089 (t0) cc_final: 0.7835 (t0) REVERT: 0h 196 ILE cc_start: 0.8693 (OUTLIER) cc_final: 0.8249 (tt) REVERT: 0h 205 TYR cc_start: 0.6652 (t80) cc_final: 0.5372 (t80) REVERT: 0h 209 LYS cc_start: 0.8959 (mtmt) cc_final: 0.8754 (ttpt) REVERT: 0h 213 GLN cc_start: 0.8635 (tp40) cc_final: 0.8381 (tp40) REVERT: 0h 222 MET cc_start: 0.8223 (mmp) cc_final: 0.7437 (mmp) REVERT: 0h 252 SER cc_start: 0.8381 (p) cc_final: 0.7968 (p) REVERT: 0h 262 GLU cc_start: 0.7617 (mt-10) cc_final: 0.7143 (mm-30) REVERT: 0h 267 LYS cc_start: 0.9088 (mttm) cc_final: 0.8579 (tptt) REVERT: 0i 9 TYR cc_start: 0.4006 (m-10) cc_final: 0.2653 (t80) REVERT: 0i 16 GLN cc_start: 0.8303 (mm110) cc_final: 0.7864 (mm110) REVERT: 0i 19 LYS cc_start: 0.9390 (tttt) cc_final: 0.9165 (tttt) REVERT: 0i 22 ARG cc_start: 0.8752 (tpp-160) cc_final: 0.8349 (tpp80) REVERT: 0i 27 TYR cc_start: 0.8825 (OUTLIER) cc_final: 0.7906 (t80) REVERT: 0i 29 ASN cc_start: 0.8996 (m-40) cc_final: 0.8637 (m-40) REVERT: 0i 30 TYR cc_start: 0.8528 (t80) cc_final: 0.7939 (t80) REVERT: 0i 32 GLN cc_start: 0.8317 (tp40) cc_final: 0.8101 (pt0) REVERT: 0i 36 TYR cc_start: 0.7778 (m-10) cc_final: 0.7140 (m-10) REVERT: 0i 42 GLU cc_start: 0.7720 (mt-10) cc_final: 0.7359 (mt-10) REVERT: 0i 47 THR cc_start: 0.5654 (p) cc_final: 0.5163 (t) REVERT: 0i 52 PHE cc_start: 0.7762 (t80) cc_final: 0.7503 (t80) REVERT: 0i 65 PHE cc_start: 0.8160 (t80) cc_final: 0.7787 (t80) REVERT: 0i 72 SER cc_start: 0.8185 (t) cc_final: 0.7773 (p) REVERT: 0i 134 LEU cc_start: 0.8444 (mt) cc_final: 0.8177 (mt) REVERT: 0i 137 PHE cc_start: 0.8504 (m-10) cc_final: 0.7720 (m-10) REVERT: 0i 141 LEU cc_start: 0.8953 (mt) cc_final: 0.7150 (mt) REVERT: 0i 144 LEU cc_start: 0.9032 (mt) cc_final: 0.8737 (mt) REVERT: 0i 145 LYS cc_start: 0.9010 (ttmm) cc_final: 0.8176 (ttmm) REVERT: 0i 147 ILE cc_start: 0.9052 (mt) cc_final: 0.8675 (mt) REVERT: 0i 148 ILE cc_start: 0.8929 (mt) cc_final: 0.8431 (mt) REVERT: 0i 151 ASN cc_start: 0.8262 (m-40) cc_final: 0.8027 (t0) REVERT: 0i 152 GLN cc_start: 0.8635 (tp40) cc_final: 0.8417 (tp40) REVERT: 0i 207 VAL cc_start: 0.8503 (t) cc_final: 0.8056 (t) REVERT: 0i 218 TRP cc_start: 0.8785 (m100) cc_final: 0.8183 (m100) REVERT: 0i 221 MET cc_start: 0.7941 (tpt) cc_final: 0.7675 (tpt) REVERT: 0i 222 MET cc_start: 0.7968 (mmp) cc_final: 0.7613 (mmp) REVERT: 0i 262 GLU cc_start: 0.7570 (mt-10) cc_final: 0.6857 (mm-30) REVERT: 0i 266 GLU cc_start: 0.8740 (mm-30) cc_final: 0.8338 (mm-30) REVERT: 0i 267 LYS cc_start: 0.9042 (mttm) cc_final: 0.8548 (tmtt) REVERT: 0i 277 LYS cc_start: 0.8315 (mttt) cc_final: 0.7801 (mppt) REVERT: 0j 9 TYR cc_start: 0.4317 (m-10) cc_final: 0.2954 (t80) REVERT: 0j 16 GLN cc_start: 0.8353 (mm110) cc_final: 0.7887 (mm110) REVERT: 0j 19 LYS cc_start: 0.9390 (tttt) cc_final: 0.9175 (tttt) REVERT: 0j 22 ARG cc_start: 0.8685 (tpp-160) cc_final: 0.8211 (tpp80) REVERT: 0j 23 TRP cc_start: 0.8157 (m100) cc_final: 0.7773 (t-100) REVERT: 0j 29 ASN cc_start: 0.8869 (m-40) cc_final: 0.8597 (m-40) REVERT: 0j 30 TYR cc_start: 0.8500 (t80) cc_final: 0.7917 (t80) REVERT: 0j 32 GLN cc_start: 0.8521 (tp40) cc_final: 0.8212 (pt0) REVERT: 0j 42 GLU cc_start: 0.7819 (mt-10) cc_final: 0.7452 (mt-10) REVERT: 0j 47 THR cc_start: 0.5676 (p) cc_final: 0.5178 (t) REVERT: 0j 72 SER cc_start: 0.8240 (t) cc_final: 0.7826 (p) REVERT: 0j 77 ASN cc_start: 0.6657 (OUTLIER) cc_final: 0.6327 (p0) REVERT: 0j 115 GLU cc_start: 0.8553 (tp30) cc_final: 0.8326 (mm-30) REVERT: 0j 144 LEU cc_start: 0.9056 (mt) cc_final: 0.8738 (mt) REVERT: 0j 145 LYS cc_start: 0.9019 (ttmm) cc_final: 0.8179 (ttmm) REVERT: 0j 147 ILE cc_start: 0.8896 (mt) cc_final: 0.8639 (mt) REVERT: 0j 148 ILE cc_start: 0.8993 (mt) cc_final: 0.8133 (mt) REVERT: 0j 151 ASN cc_start: 0.8435 (t0) cc_final: 0.8078 (t0) REVERT: 0j 152 GLN cc_start: 0.8599 (tp40) cc_final: 0.8279 (tp40) REVERT: 0j 176 ASN cc_start: 0.8007 (t0) cc_final: 0.7721 (t0) REVERT: 0j 205 TYR cc_start: 0.5781 (t80) cc_final: 0.5221 (t80) REVERT: 0j 213 GLN cc_start: 0.8559 (tp40) cc_final: 0.8280 (tp40) REVERT: 0j 262 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7021 (mm-30) REVERT: 0j 266 GLU cc_start: 0.8793 (mm-30) cc_final: 0.8423 (mm-30) REVERT: 0j 267 LYS cc_start: 0.9071 (mttm) cc_final: 0.8599 (tmtt) REVERT: 0j 277 LYS cc_start: 0.8267 (mttt) cc_final: 0.7748 (mppt) REVERT: 0k 16 GLN cc_start: 0.8441 (mm-40) cc_final: 0.8008 (mm-40) REVERT: 0k 23 TRP cc_start: 0.8386 (m100) cc_final: 0.7913 (t-100) REVERT: 0k 29 ASN cc_start: 0.8926 (m-40) cc_final: 0.8533 (m110) REVERT: 0k 33 SER cc_start: 0.9108 (m) cc_final: 0.8776 (p) REVERT: 0k 39 PHE cc_start: 0.6713 (m-10) cc_final: 0.5837 (m-10) REVERT: 0k 47 THR cc_start: 0.5880 (p) cc_final: 0.5403 (t) REVERT: 0k 56 SER cc_start: 0.8865 (m) cc_final: 0.8547 (p) REVERT: 0k 60 PHE cc_start: 0.8173 (m-10) cc_final: 0.7972 (m-80) REVERT: 0k 65 PHE cc_start: 0.8126 (t80) cc_final: 0.7779 (t80) REVERT: 0k 72 SER cc_start: 0.8001 (t) cc_final: 0.7390 (p) REVERT: 0k 104 PHE cc_start: 0.6759 (m-10) cc_final: 0.5891 (m-80) REVERT: 0k 112 MET cc_start: 0.7040 (mmm) cc_final: 0.6721 (pmm) REVERT: 0k 117 MET cc_start: 0.7419 (mtm) cc_final: 0.7115 (pmm) REVERT: 0k 124 ASN cc_start: 0.8466 (p0) cc_final: 0.8133 (p0) REVERT: 0k 134 LEU cc_start: 0.8361 (mt) cc_final: 0.8076 (mt) REVERT: 0k 135 GLU cc_start: 0.8190 (mt-10) cc_final: 0.7843 (mt-10) REVERT: 0k 141 LEU cc_start: 0.8834 (mt) cc_final: 0.8491 (mt) REVERT: 0k 145 LYS cc_start: 0.8886 (ttmm) cc_final: 0.8119 (ttmm) REVERT: 0k 147 ILE cc_start: 0.9060 (mt) cc_final: 0.8559 (mt) REVERT: 0k 151 ASN cc_start: 0.8406 (m-40) cc_final: 0.7676 (t0) REVERT: 0k 176 ASN cc_start: 0.8116 (t0) cc_final: 0.7869 (t0) REVERT: 0k 200 LYS cc_start: 0.9270 (tppp) cc_final: 0.8892 (tppp) REVERT: 0k 205 TYR cc_start: 0.6556 (t80) cc_final: 0.6081 (t80) REVERT: 0k 209 LYS cc_start: 0.8957 (mttt) cc_final: 0.8600 (mtmt) REVERT: 0k 222 MET cc_start: 0.8050 (mmp) cc_final: 0.6638 (ttm) REVERT: 0k 227 ILE cc_start: 0.8330 (tp) cc_final: 0.6815 (tp) REVERT: 0k 251 GLU cc_start: 0.1067 (mt-10) cc_final: 0.0688 (mt-10) REVERT: 0k 262 GLU cc_start: 0.7667 (mt-10) cc_final: 0.6651 (mm-30) REVERT: 0k 266 GLU cc_start: 0.8662 (mm-30) cc_final: 0.8025 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8352 (mm-40) cc_final: 0.7780 (mm-40) REVERT: 0l 19 LYS cc_start: 0.9249 (tttt) cc_final: 0.8996 (tttt) REVERT: 0l 23 TRP cc_start: 0.8127 (t-100) cc_final: 0.7432 (t-100) REVERT: 0l 29 ASN cc_start: 0.8640 (m-40) cc_final: 0.8360 (m-40) REVERT: 0l 33 SER cc_start: 0.8925 (m) cc_final: 0.8530 (p) REVERT: 0l 42 GLU cc_start: 0.7077 (mt-10) cc_final: 0.6458 (mt-10) REVERT: 0l 47 THR cc_start: 0.4896 (p) cc_final: 0.4312 (t) REVERT: 0l 52 PHE cc_start: 0.7846 (t80) cc_final: 0.7618 (t80) REVERT: 0l 57 ILE cc_start: 0.8930 (mt) cc_final: 0.8648 (mm) REVERT: 0l 72 SER cc_start: 0.7988 (t) cc_final: 0.7442 (p) REVERT: 0l 104 PHE cc_start: 0.6826 (m-10) cc_final: 0.6287 (m-80) REVERT: 0l 126 MET cc_start: 0.8063 (mmm) cc_final: 0.7846 (mmm) REVERT: 0l 145 LYS cc_start: 0.9016 (ttmm) cc_final: 0.8299 (ttmm) REVERT: 0l 148 ILE cc_start: 0.8691 (mt) cc_final: 0.8400 (mt) REVERT: 0l 149 SER cc_start: 0.8516 (t) cc_final: 0.8243 (p) REVERT: 0l 151 ASN cc_start: 0.8436 (m-40) cc_final: 0.7396 (t0) REVERT: 0l 152 GLN cc_start: 0.8575 (tp40) cc_final: 0.8359 (tp40) REVERT: 0l 155 GLN cc_start: 0.8340 (mm-40) cc_final: 0.7972 (mm110) REVERT: 0l 200 LYS cc_start: 0.9252 (tppp) cc_final: 0.8703 (tppp) REVERT: 0l 221 MET cc_start: 0.8003 (tpt) cc_final: 0.7734 (tpt) REVERT: 0l 222 MET cc_start: 0.8139 (mmp) cc_final: 0.7808 (mmp) REVERT: 0l 227 ILE cc_start: 0.8358 (tp) cc_final: 0.8105 (tp) REVERT: 0l 249 GLN cc_start: 0.8885 (tt0) cc_final: 0.8299 (tt0) REVERT: 0l 252 SER cc_start: 0.8519 (p) cc_final: 0.8146 (p) REVERT: 0l 262 GLU cc_start: 0.7604 (mt-10) cc_final: 0.6957 (mm-30) REVERT: 0l 266 GLU cc_start: 0.8716 (mm-30) cc_final: 0.8333 (mm-30) outliers start: 110 outliers final: 61 residues processed: 1560 average time/residue: 0.3854 time to fit residues: 926.1434 Evaluate side-chains 1462 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 69 poor density : 1393 time to evaluate : 3.310 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 77 ASN Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 181 ASN Chi-restraints excluded: chain 0a residue 198 VAL Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 11 SER Chi-restraints excluded: chain 0b residue 22 ARG Chi-restraints excluded: chain 0b residue 70 VAL Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 160 LEU Chi-restraints excluded: chain 0b residue 196 ILE Chi-restraints excluded: chain 0b residue 198 VAL Chi-restraints excluded: chain 0c residue 70 VAL Chi-restraints excluded: chain 0c residue 119 VAL Chi-restraints excluded: chain 0c residue 160 LEU Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 201 THR Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 70 VAL Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 186 PHE Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0e residue 11 SER Chi-restraints excluded: chain 0e residue 70 VAL Chi-restraints excluded: chain 0e residue 81 SER Chi-restraints excluded: chain 0e residue 160 LEU Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 119 VAL Chi-restraints excluded: chain 0f residue 219 ASN Chi-restraints excluded: chain 0g residue 70 VAL Chi-restraints excluded: chain 0g residue 77 ASN Chi-restraints excluded: chain 0g residue 198 VAL Chi-restraints excluded: chain 0h residue 11 SER Chi-restraints excluded: chain 0h residue 70 VAL Chi-restraints excluded: chain 0h residue 81 SER Chi-restraints excluded: chain 0h residue 103 GLU Chi-restraints excluded: chain 0h residue 160 LEU Chi-restraints excluded: chain 0h residue 196 ILE Chi-restraints excluded: chain 0h residue 219 ASN Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 70 VAL Chi-restraints excluded: chain 0i residue 119 VAL Chi-restraints excluded: chain 0i residue 136 LEU Chi-restraints excluded: chain 0i residue 160 LEU Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0i residue 215 ASN Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 77 ASN Chi-restraints excluded: chain 0j residue 119 VAL Chi-restraints excluded: chain 0j residue 159 VAL Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 198 VAL Chi-restraints excluded: chain 0k residue 11 SER Chi-restraints excluded: chain 0k residue 70 VAL Chi-restraints excluded: chain 0k residue 81 SER Chi-restraints excluded: chain 0k residue 159 VAL Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 215 ASN Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 77 ASN Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 159 VAL Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 215 ASN Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 169 optimal weight: 0.9980 chunk 94 optimal weight: 0.0870 chunk 253 optimal weight: 0.9990 chunk 207 optimal weight: 0.5980 chunk 84 optimal weight: 1.9990 chunk 305 optimal weight: 0.0470 chunk 330 optimal weight: 0.9990 chunk 272 optimal weight: 0.8980 chunk 303 optimal weight: 1.9990 chunk 104 optimal weight: 0.6980 chunk 245 optimal weight: 0.5980 overall best weight: 0.4056 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0a 32 GLN ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 152 GLN ** 0a 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 249 GLN ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 152 GLN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 151 ASN ** 0d 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 21 ASN ** 0e 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 16 GLN ** 0f 167 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 249 GLN 0g 16 GLN ** 0g 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 151 ASN 0h 211 ASN ** 0h 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 16 GLN 0i 58 HIS ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 151 ASN 0j 16 GLN 0j 21 ASN ** 0j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 58 HIS ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 151 ASN ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 219 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6330 moved from start: 0.6158 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 27456 Z= 0.222 Angle : 0.634 8.991 37236 Z= 0.339 Chirality : 0.045 0.209 4032 Planarity : 0.004 0.076 4896 Dihedral : 5.220 27.103 3660 Min Nonbonded Distance : 2.094 Molprobity Statistics. All-atom Clashscore : 18.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.86 % Favored : 95.14 % Rotamer: Outliers : 5.21 % Allowed : 19.36 % Favored : 75.43 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.74 (0.14), residues: 3312 helix: -0.28 (0.12), residues: 1704 sheet: -3.74 (0.19), residues: 384 loop : -1.32 (0.17), residues: 1224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.002 TRP0a 23 HIS 0.003 0.001 HIS0i 26 PHE 0.026 0.002 PHE0d 39 TYR 0.028 0.002 TYR0i 100 ARG 0.010 0.001 ARG0k 261 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1579 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 147 poor density : 1432 time to evaluate : 3.055 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: 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: 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: symmetry clash REVERT: 0a 16 GLN cc_start: 0.8261 (mm-40) cc_final: 0.7666 (mm-40) REVERT: 0a 22 ARG cc_start: 0.8812 (tpt170) cc_final: 0.8496 (tpp-160) REVERT: 0a 23 TRP cc_start: 0.8194 (t-100) cc_final: 0.7841 (t-100) REVERT: 0a 33 SER cc_start: 0.8902 (m) cc_final: 0.8559 (p) REVERT: 0a 37 GLN cc_start: 0.6818 (tm-30) cc_final: 0.5697 (tm-30) REVERT: 0a 39 PHE cc_start: 0.6154 (m-10) cc_final: 0.5654 (m-10) REVERT: 0a 47 THR cc_start: 0.4987 (p) cc_final: 0.4132 (t) REVERT: 0a 52 PHE cc_start: 0.8127 (t80) cc_final: 0.7735 (t80) REVERT: 0a 57 ILE cc_start: 0.8994 (mt) cc_final: 0.8485 (tp) REVERT: 0a 72 SER cc_start: 0.8222 (t) cc_final: 0.7739 (p) REVERT: 0a 145 LYS cc_start: 0.9049 (ttmm) cc_final: 0.8354 (ttmm) REVERT: 0a 148 ILE cc_start: 0.8834 (mt) cc_final: 0.8574 (mt) REVERT: 0a 149 SER cc_start: 0.8566 (t) cc_final: 0.8293 (p) REVERT: 0a 151 ASN cc_start: 0.8534 (m110) cc_final: 0.7684 (t0) REVERT: 0a 168 GLN cc_start: 0.7625 (tp40) cc_final: 0.7314 (tp40) REVERT: 0a 200 LYS cc_start: 0.9109 (tptm) cc_final: 0.8837 (tppp) REVERT: 0a 221 MET cc_start: 0.8029 (tpt) cc_final: 0.7590 (tpt) REVERT: 0a 222 MET cc_start: 0.8220 (mmp) cc_final: 0.7793 (mmp) REVERT: 0a 262 GLU cc_start: 0.7849 (mt-10) cc_final: 0.7377 (mm-30) REVERT: 0a 266 GLU cc_start: 0.8762 (mm-30) cc_final: 0.8382 (mm-30) REVERT: 0a 281 ARG cc_start: 0.6757 (tpp-160) cc_final: 0.5628 (ttm170) REVERT: 0b 9 TYR cc_start: 0.3713 (m-10) cc_final: 0.2433 (t80) REVERT: 0b 16 GLN cc_start: 0.8433 (mm-40) cc_final: 0.8166 (mm-40) REVERT: 0b 22 ARG cc_start: 0.8569 (OUTLIER) cc_final: 0.8289 (tpt170) REVERT: 0b 23 TRP cc_start: 0.8492 (m100) cc_final: 0.7595 (m100) REVERT: 0b 29 ASN cc_start: 0.8931 (m-40) cc_final: 0.8528 (m110) REVERT: 0b 30 TYR cc_start: 0.8442 (t80) cc_final: 0.7804 (t80) REVERT: 0b 33 SER cc_start: 0.8755 (m) cc_final: 0.8521 (p) REVERT: 0b 47 THR cc_start: 0.5503 (p) cc_final: 0.4989 (t) REVERT: 0b 52 PHE cc_start: 0.8054 (t80) cc_final: 0.7636 (t80) REVERT: 0b 56 SER cc_start: 0.8982 (m) cc_final: 0.8528 (p) REVERT: 0b 60 PHE cc_start: 0.8057 (m-10) cc_final: 0.7758 (m-80) REVERT: 0b 63 VAL cc_start: 0.7554 (m) cc_final: 0.7307 (m) REVERT: 0b 65 PHE cc_start: 0.8123 (t80) cc_final: 0.7629 (t80) REVERT: 0b 107 TYR cc_start: 0.5975 (m-10) cc_final: 0.5058 (m-10) REVERT: 0b 144 LEU cc_start: 0.9177 (mt) cc_final: 0.8898 (mt) REVERT: 0b 145 LYS cc_start: 0.8875 (ttmm) cc_final: 0.7937 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8823 (mt) cc_final: 0.8597 (mt) REVERT: 0b 151 ASN cc_start: 0.8379 (m110) cc_final: 0.8019 (m110) REVERT: 0b 186 PHE cc_start: 0.6514 (OUTLIER) cc_final: 0.5937 (t80) REVERT: 0b 200 LYS cc_start: 0.9151 (tppp) cc_final: 0.8857 (tppp) REVERT: 0b 205 TYR cc_start: 0.6908 (t80) cc_final: 0.6248 (t80) REVERT: 0b 209 LYS cc_start: 0.8910 (mtmt) cc_final: 0.8523 (ttpt) REVERT: 0b 213 GLN cc_start: 0.8564 (tp40) cc_final: 0.8304 (tp40) REVERT: 0b 221 MET cc_start: 0.8021 (tpt) cc_final: 0.7555 (tpt) REVERT: 0b 222 MET cc_start: 0.8333 (OUTLIER) cc_final: 0.7639 (mmp) REVERT: 0b 262 GLU cc_start: 0.7754 (mt-10) cc_final: 0.7282 (mm-30) REVERT: 0b 267 LYS cc_start: 0.9210 (mttm) cc_final: 0.8671 (tptt) REVERT: 0b 279 LYS cc_start: 0.8392 (OUTLIER) cc_final: 0.8159 (tmtt) REVERT: 0b 281 ARG cc_start: 0.7122 (ttt90) cc_final: 0.6484 (ttm170) REVERT: 0c 16 GLN cc_start: 0.8223 (mm110) cc_final: 0.7648 (mm110) REVERT: 0c 19 LYS cc_start: 0.9422 (tttt) cc_final: 0.9168 (tttt) REVERT: 0c 23 TRP cc_start: 0.8598 (m100) cc_final: 0.8285 (m100) REVERT: 0c 30 TYR cc_start: 0.8451 (t80) cc_final: 0.8120 (t80) REVERT: 0c 45 PRO cc_start: 0.6240 (Cg_endo) cc_final: 0.5965 (Cg_exo) REVERT: 0c 47 THR cc_start: 0.5620 (p) cc_final: 0.5046 (t) REVERT: 0c 52 PHE cc_start: 0.7935 (t80) cc_final: 0.7525 (t80) REVERT: 0c 65 PHE cc_start: 0.8122 (t80) cc_final: 0.7749 (t80) REVERT: 0c 77 ASN cc_start: 0.6986 (OUTLIER) cc_final: 0.6627 (p0) REVERT: 0c 100 TYR cc_start: 0.6363 (t80) cc_final: 0.6083 (t80) REVERT: 0c 137 PHE cc_start: 0.8708 (m-10) cc_final: 0.8384 (m-10) REVERT: 0c 141 LEU cc_start: 0.9053 (mt) cc_final: 0.8825 (mt) REVERT: 0c 144 LEU cc_start: 0.9048 (mt) cc_final: 0.8727 (mt) REVERT: 0c 145 LYS cc_start: 0.8865 (ttmm) cc_final: 0.8118 (ttmm) REVERT: 0c 147 ILE cc_start: 0.9186 (mt) cc_final: 0.8813 (mt) REVERT: 0c 148 ILE cc_start: 0.8954 (mt) cc_final: 0.8697 (mt) REVERT: 0c 151 ASN cc_start: 0.7962 (m-40) cc_final: 0.7706 (t0) REVERT: 0c 196 ILE cc_start: 0.8735 (mm) cc_final: 0.8404 (tp) REVERT: 0c 200 LYS cc_start: 0.9151 (tppp) cc_final: 0.8875 (tppp) REVERT: 0c 213 GLN cc_start: 0.8356 (tp40) cc_final: 0.8050 (tp40) REVERT: 0c 227 ILE cc_start: 0.8456 (mp) cc_final: 0.7605 (tp) REVERT: 0c 262 GLU cc_start: 0.7747 (mt-10) cc_final: 0.7054 (mm-30) REVERT: 0c 266 GLU cc_start: 0.8798 (mm-30) cc_final: 0.8291 (mm-30) REVERT: 0c 277 LYS cc_start: 0.8321 (mttt) cc_final: 0.7824 (mppt) REVERT: 0c 279 LYS cc_start: 0.8557 (tttt) cc_final: 0.8282 (tmtt) REVERT: 0d 16 GLN cc_start: 0.8304 (mm-40) cc_final: 0.7728 (mm-40) REVERT: 0d 23 TRP cc_start: 0.8352 (t-100) cc_final: 0.7479 (t-100) REVERT: 0d 27 TYR cc_start: 0.8935 (OUTLIER) cc_final: 0.8077 (t80) REVERT: 0d 33 SER cc_start: 0.8893 (m) cc_final: 0.8579 (p) REVERT: 0d 42 GLU cc_start: 0.7231 (mt-10) cc_final: 0.6718 (mt-10) REVERT: 0d 45 PRO cc_start: 0.6164 (Cg_endo) cc_final: 0.5711 (Cg_exo) REVERT: 0d 47 THR cc_start: 0.4953 (p) cc_final: 0.4341 (t) REVERT: 0d 52 PHE cc_start: 0.8118 (t80) cc_final: 0.7681 (t80) REVERT: 0d 57 ILE cc_start: 0.8978 (mt) cc_final: 0.8776 (mm) REVERT: 0d 72 SER cc_start: 0.7765 (t) cc_final: 0.7356 (p) REVERT: 0d 141 LEU cc_start: 0.8955 (mt) cc_final: 0.7722 (mt) REVERT: 0d 145 LYS cc_start: 0.9089 (ttmm) cc_final: 0.8225 (ttmm) REVERT: 0d 148 ILE cc_start: 0.8726 (mt) cc_final: 0.8464 (mt) REVERT: 0d 151 ASN cc_start: 0.8558 (m110) cc_final: 0.8013 (t0) REVERT: 0d 186 PHE cc_start: 0.5241 (OUTLIER) cc_final: 0.4283 (t80) REVERT: 0d 206 VAL cc_start: 0.8697 (m) cc_final: 0.8317 (t) REVERT: 0d 210 LEU cc_start: 0.9171 (mt) cc_final: 0.8789 (mt) REVERT: 0d 213 GLN cc_start: 0.8775 (tp40) cc_final: 0.8315 (tp40) REVERT: 0d 221 MET cc_start: 0.8018 (tpt) cc_final: 0.7549 (tpt) REVERT: 0d 222 MET cc_start: 0.8241 (mmp) cc_final: 0.7792 (mmp) REVERT: 0d 249 GLN cc_start: 0.9213 (OUTLIER) cc_final: 0.8971 (tp40) REVERT: 0d 250 ILE cc_start: 0.8554 (mm) cc_final: 0.8308 (mt) REVERT: 0d 262 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7193 (mm-30) REVERT: 0d 266 GLU cc_start: 0.8738 (mm-30) cc_final: 0.8352 (mm-30) REVERT: 0e 9 TYR cc_start: 0.4343 (m-10) cc_final: 0.2830 (t80) REVERT: 0e 16 GLN cc_start: 0.8311 (mm-40) cc_final: 0.7977 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8571 (m100) cc_final: 0.7605 (m100) REVERT: 0e 29 ASN cc_start: 0.8946 (m-40) cc_final: 0.8562 (m-40) REVERT: 0e 30 TYR cc_start: 0.8640 (t80) cc_final: 0.7978 (t80) REVERT: 0e 47 THR cc_start: 0.5318 (p) cc_final: 0.4612 (t) REVERT: 0e 52 PHE cc_start: 0.7888 (t80) cc_final: 0.7492 (t80) REVERT: 0e 56 SER cc_start: 0.8805 (m) cc_final: 0.8592 (p) REVERT: 0e 72 SER cc_start: 0.7971 (t) cc_final: 0.7472 (p) REVERT: 0e 112 MET cc_start: 0.6379 (mmm) cc_final: 0.6094 (ptm) REVERT: 0e 137 PHE cc_start: 0.8415 (m-10) cc_final: 0.7974 (m-10) REVERT: 0e 145 LYS cc_start: 0.8985 (ttmm) cc_final: 0.7954 (ttmm) REVERT: 0e 147 ILE cc_start: 0.9069 (mt) cc_final: 0.8666 (mt) REVERT: 0e 148 ILE cc_start: 0.9025 (mt) cc_final: 0.8738 (mt) REVERT: 0e 149 SER cc_start: 0.8633 (t) cc_final: 0.8431 (p) REVERT: 0e 151 ASN cc_start: 0.8247 (m110) cc_final: 0.7849 (t0) REVERT: 0e 153 ASN cc_start: 0.8460 (m-40) cc_final: 0.8222 (m-40) REVERT: 0e 176 ASN cc_start: 0.8265 (t0) cc_final: 0.7961 (t0) REVERT: 0e 200 LYS cc_start: 0.9181 (tppp) cc_final: 0.8916 (tppp) REVERT: 0e 205 TYR cc_start: 0.6726 (t80) cc_final: 0.6262 (t80) REVERT: 0e 213 GLN cc_start: 0.8505 (tp40) cc_final: 0.8150 (tp40) REVERT: 0e 218 TRP cc_start: 0.8701 (m100) cc_final: 0.8328 (m100) REVERT: 0e 221 MET cc_start: 0.7972 (tpt) cc_final: 0.7559 (tpt) REVERT: 0e 222 MET cc_start: 0.8276 (mmp) cc_final: 0.7810 (mmp) REVERT: 0e 248 GLU cc_start: 0.7722 (tp30) cc_final: 0.7311 (tt0) REVERT: 0e 262 GLU cc_start: 0.7797 (mt-10) cc_final: 0.7338 (mm-30) REVERT: 0e 267 LYS cc_start: 0.9179 (mttm) cc_final: 0.8665 (tppt) REVERT: 0e 281 ARG cc_start: 0.7196 (tpp-160) cc_final: 0.6974 (tpp-160) REVERT: 0f 16 GLN cc_start: 0.8375 (mm-40) cc_final: 0.7624 (mm-40) REVERT: 0f 22 ARG cc_start: 0.8736 (tpp-160) cc_final: 0.8398 (tpp80) REVERT: 0f 23 TRP cc_start: 0.8617 (t-100) cc_final: 0.7476 (t-100) REVERT: 0f 29 ASN cc_start: 0.8920 (m-40) cc_final: 0.8587 (m-40) REVERT: 0f 30 TYR cc_start: 0.8421 (t80) cc_final: 0.8070 (t80) REVERT: 0f 47 THR cc_start: 0.5495 (p) cc_final: 0.5106 (t) REVERT: 0f 52 PHE cc_start: 0.7885 (t80) cc_final: 0.7485 (t80) REVERT: 0f 103 GLU cc_start: 0.7779 (OUTLIER) cc_final: 0.7280 (tt0) REVERT: 0f 115 GLU cc_start: 0.8534 (tp30) cc_final: 0.8304 (mm-30) REVERT: 0f 137 PHE cc_start: 0.8545 (m-10) cc_final: 0.8307 (m-10) REVERT: 0f 144 LEU cc_start: 0.9073 (mt) cc_final: 0.8723 (mt) REVERT: 0f 145 LYS cc_start: 0.8875 (ttmm) cc_final: 0.8083 (ttmm) REVERT: 0f 147 ILE cc_start: 0.9015 (mt) cc_final: 0.8706 (mt) REVERT: 0f 148 ILE cc_start: 0.8952 (mt) cc_final: 0.8674 (mt) REVERT: 0f 151 ASN cc_start: 0.8464 (t0) cc_final: 0.8130 (t0) REVERT: 0f 196 ILE cc_start: 0.8767 (tt) cc_final: 0.8393 (tt) REVERT: 0f 197 GLU cc_start: 0.7943 (tp30) cc_final: 0.7679 (mp0) REVERT: 0f 200 LYS cc_start: 0.9174 (tppp) cc_final: 0.8973 (tptm) REVERT: 0f 205 TYR cc_start: 0.6427 (t80) cc_final: 0.5941 (t80) REVERT: 0f 213 GLN cc_start: 0.8432 (tp40) cc_final: 0.8102 (tp40) REVERT: 0f 221 MET cc_start: 0.7860 (tpt) cc_final: 0.7425 (tpt) REVERT: 0f 222 MET cc_start: 0.7998 (mmp) cc_final: 0.7450 (mmp) REVERT: 0f 253 SER cc_start: 0.7974 (t) cc_final: 0.7520 (t) REVERT: 0f 262 GLU cc_start: 0.7736 (mt-10) cc_final: 0.6924 (mm-30) REVERT: 0f 266 GLU cc_start: 0.8794 (mm-30) cc_final: 0.8297 (mm-30) REVERT: 0f 267 LYS cc_start: 0.9211 (mttm) cc_final: 0.8819 (tmtt) REVERT: 0f 277 LYS cc_start: 0.8299 (mttt) cc_final: 0.7889 (mmtt) REVERT: 0g 14 GLU cc_start: 0.6773 (mm-30) cc_final: 0.6355 (mp0) REVERT: 0g 16 GLN cc_start: 0.8271 (mm-40) cc_final: 0.7414 (mm-40) REVERT: 0g 22 ARG cc_start: 0.8915 (tpp-160) cc_final: 0.8564 (tpt170) REVERT: 0g 23 TRP cc_start: 0.8522 (t-100) cc_final: 0.7255 (t-100) REVERT: 0g 30 TYR cc_start: 0.8465 (t80) cc_final: 0.7886 (t80) REVERT: 0g 33 SER cc_start: 0.8929 (m) cc_final: 0.8627 (p) REVERT: 0g 39 PHE cc_start: 0.6008 (m-10) cc_final: 0.5753 (m-10) REVERT: 0g 47 THR cc_start: 0.5181 (p) cc_final: 0.4176 (t) REVERT: 0g 52 PHE cc_start: 0.8165 (t80) cc_final: 0.7738 (t80) REVERT: 0g 60 PHE cc_start: 0.8413 (m-80) cc_final: 0.8000 (m-80) REVERT: 0g 72 SER cc_start: 0.8122 (t) cc_final: 0.7642 (p) REVERT: 0g 112 MET cc_start: 0.6939 (mmm) cc_final: 0.6475 (pmm) REVERT: 0g 117 MET cc_start: 0.7042 (mtp) cc_final: 0.5261 (mtp) REVERT: 0g 145 LYS cc_start: 0.9042 (ttmm) cc_final: 0.8177 (ttmm) REVERT: 0g 148 ILE cc_start: 0.8772 (mt) cc_final: 0.8519 (mt) REVERT: 0g 151 ASN cc_start: 0.8517 (m-40) cc_final: 0.7560 (t0) REVERT: 0g 155 GLN cc_start: 0.8361 (mm110) cc_final: 0.7681 (mm110) REVERT: 0g 181 ASN cc_start: 0.8335 (m-40) cc_final: 0.7806 (m-40) REVERT: 0g 189 GLU cc_start: 0.8117 (mt-10) cc_final: 0.7688 (mt-10) REVERT: 0g 191 LEU cc_start: 0.8234 (tp) cc_final: 0.7957 (pp) REVERT: 0g 197 GLU cc_start: 0.8046 (tp30) cc_final: 0.7649 (mp0) REVERT: 0g 200 LYS cc_start: 0.9111 (tppp) cc_final: 0.8644 (tppp) REVERT: 0g 207 VAL cc_start: 0.8575 (t) cc_final: 0.7980 (t) REVERT: 0g 210 LEU cc_start: 0.9187 (mt) cc_final: 0.8811 (mt) REVERT: 0g 221 MET cc_start: 0.7923 (tpt) cc_final: 0.7719 (tpt) REVERT: 0g 227 ILE cc_start: 0.8219 (tp) cc_final: 0.7924 (tp) REVERT: 0g 262 GLU cc_start: 0.7633 (mt-10) cc_final: 0.7106 (mm-30) REVERT: 0g 266 GLU cc_start: 0.8785 (mm-30) cc_final: 0.8432 (mm-30) REVERT: 0g 277 LYS cc_start: 0.8103 (mttt) cc_final: 0.7705 (mmtt) REVERT: 0g 281 ARG cc_start: 0.6739 (tpp-160) cc_final: 0.6536 (ttm170) REVERT: 0h 9 TYR cc_start: 0.3698 (m-10) cc_final: 0.2443 (t80) REVERT: 0h 16 GLN cc_start: 0.8411 (mm-40) cc_final: 0.8067 (mm-40) REVERT: 0h 18 GLN cc_start: 0.8831 (tm-30) cc_final: 0.8630 (tm-30) REVERT: 0h 23 TRP cc_start: 0.8596 (m100) cc_final: 0.8371 (m100) REVERT: 0h 29 ASN cc_start: 0.8931 (m-40) cc_final: 0.8582 (m-40) REVERT: 0h 30 TYR cc_start: 0.8369 (t80) cc_final: 0.7784 (t80) REVERT: 0h 33 SER cc_start: 0.8670 (m) cc_final: 0.8224 (p) REVERT: 0h 39 PHE cc_start: 0.5221 (m-10) cc_final: 0.5016 (m-10) REVERT: 0h 42 GLU cc_start: 0.8022 (tm-30) cc_final: 0.7801 (tm-30) REVERT: 0h 47 THR cc_start: 0.5665 (p) cc_final: 0.5343 (t) REVERT: 0h 52 PHE cc_start: 0.8129 (t80) cc_final: 0.7724 (t80) REVERT: 0h 56 SER cc_start: 0.8945 (m) cc_final: 0.8527 (p) REVERT: 0h 60 PHE cc_start: 0.8039 (m-10) cc_final: 0.7739 (m-80) REVERT: 0h 63 VAL cc_start: 0.7623 (m) cc_final: 0.7419 (m) REVERT: 0h 73 TYR cc_start: 0.7096 (m-10) cc_final: 0.6728 (m-10) REVERT: 0h 93 PHE cc_start: 0.7471 (t80) cc_final: 0.7112 (t80) REVERT: 0h 107 TYR cc_start: 0.5412 (m-10) cc_final: 0.4430 (m-10) REVERT: 0h 117 MET cc_start: 0.7608 (mtp) cc_final: 0.6940 (mtm) REVERT: 0h 147 ILE cc_start: 0.9040 (mt) cc_final: 0.8697 (mt) REVERT: 0h 148 ILE cc_start: 0.8992 (mt) cc_final: 0.8707 (mt) REVERT: 0h 151 ASN cc_start: 0.8417 (m110) cc_final: 0.7852 (t0) REVERT: 0h 176 ASN cc_start: 0.8304 (t0) cc_final: 0.8013 (t0) REVERT: 0h 186 PHE cc_start: 0.6620 (OUTLIER) cc_final: 0.6309 (t80) REVERT: 0h 189 GLU cc_start: 0.7994 (mt-10) cc_final: 0.7651 (mp0) REVERT: 0h 205 TYR cc_start: 0.6825 (t80) cc_final: 0.6221 (t80) REVERT: 0h 213 GLN cc_start: 0.8656 (tp40) cc_final: 0.8287 (tp40) REVERT: 0h 222 MET cc_start: 0.8265 (mmp) cc_final: 0.7483 (mmp) REVERT: 0h 248 GLU cc_start: 0.7854 (tp30) cc_final: 0.7367 (tp30) REVERT: 0h 262 GLU cc_start: 0.7739 (mt-10) cc_final: 0.7247 (mm-30) REVERT: 0h 267 LYS cc_start: 0.9199 (mttm) cc_final: 0.8651 (tppt) REVERT: 0i 16 GLN cc_start: 0.8318 (mm-40) cc_final: 0.7536 (mm-40) REVERT: 0i 23 TRP cc_start: 0.8310 (t-100) cc_final: 0.7817 (t-100) REVERT: 0i 29 ASN cc_start: 0.8893 (m-40) cc_final: 0.8550 (m-40) REVERT: 0i 30 TYR cc_start: 0.8535 (t80) cc_final: 0.8102 (t80) REVERT: 0i 32 GLN cc_start: 0.8299 (tp40) cc_final: 0.8082 (pt0) REVERT: 0i 42 GLU cc_start: 0.7626 (mt-10) cc_final: 0.7397 (mt-10) REVERT: 0i 47 THR cc_start: 0.5523 (p) cc_final: 0.5053 (t) REVERT: 0i 52 PHE cc_start: 0.7893 (t80) cc_final: 0.7432 (t80) REVERT: 0i 115 GLU cc_start: 0.8499 (tp30) cc_final: 0.8279 (mm-30) REVERT: 0i 134 LEU cc_start: 0.8351 (mt) cc_final: 0.8147 (mt) REVERT: 0i 137 PHE cc_start: 0.8644 (m-10) cc_final: 0.8217 (m-10) REVERT: 0i 144 LEU cc_start: 0.9080 (mt) cc_final: 0.8783 (mt) REVERT: 0i 145 LYS cc_start: 0.8964 (ttmm) cc_final: 0.8096 (ttmm) REVERT: 0i 147 ILE cc_start: 0.9133 (mt) cc_final: 0.8743 (mt) REVERT: 0i 148 ILE cc_start: 0.8959 (mt) cc_final: 0.8708 (mt) REVERT: 0i 151 ASN cc_start: 0.8143 (m110) cc_final: 0.7800 (t0) REVERT: 0i 189 GLU cc_start: 0.7935 (mt-10) cc_final: 0.7726 (mp0) REVERT: 0i 207 VAL cc_start: 0.8555 (t) cc_final: 0.8234 (t) REVERT: 0i 222 MET cc_start: 0.8056 (mmp) cc_final: 0.7817 (mmp) REVERT: 0i 262 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7055 (mm-30) REVERT: 0i 266 GLU cc_start: 0.8800 (mm-30) cc_final: 0.8293 (mm-30) REVERT: 0i 277 LYS cc_start: 0.8395 (mttt) cc_final: 0.7981 (mppt) REVERT: 0i 279 LYS cc_start: 0.8517 (tttt) cc_final: 0.8302 (tmtt) REVERT: 0j 9 TYR cc_start: 0.4651 (m-10) cc_final: 0.3045 (t80) REVERT: 0j 16 GLN cc_start: 0.8344 (mm-40) cc_final: 0.7564 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8860 (tpp-160) cc_final: 0.8445 (tpp80) REVERT: 0j 23 TRP cc_start: 0.8545 (m100) cc_final: 0.8161 (t-100) REVERT: 0j 29 ASN cc_start: 0.8934 (m-40) cc_final: 0.8559 (m-40) REVERT: 0j 30 TYR cc_start: 0.8480 (t80) cc_final: 0.8089 (t80) REVERT: 0j 47 THR cc_start: 0.5558 (p) cc_final: 0.5078 (t) REVERT: 0j 52 PHE cc_start: 0.7786 (t80) cc_final: 0.7405 (t80) REVERT: 0j 115 GLU cc_start: 0.8555 (tp30) cc_final: 0.8337 (mm-30) REVERT: 0j 145 LYS cc_start: 0.8848 (ttmm) cc_final: 0.8177 (ttmm) REVERT: 0j 151 ASN cc_start: 0.8433 (t0) cc_final: 0.8042 (t0) REVERT: 0j 152 GLN cc_start: 0.8476 (tp40) cc_final: 0.8099 (tp40) REVERT: 0j 176 ASN cc_start: 0.7937 (t0) cc_final: 0.7664 (t0) REVERT: 0j 213 GLN cc_start: 0.8386 (tp40) cc_final: 0.8069 (tp40) REVERT: 0j 221 MET cc_start: 0.8173 (tpt) cc_final: 0.7790 (tpt) REVERT: 0j 253 SER cc_start: 0.8010 (t) cc_final: 0.7527 (t) REVERT: 0j 262 GLU cc_start: 0.7820 (mt-10) cc_final: 0.7493 (mm-30) REVERT: 0j 266 GLU cc_start: 0.8810 (mm-30) cc_final: 0.8236 (pp20) REVERT: 0j 277 LYS cc_start: 0.8361 (mttt) cc_final: 0.7981 (mmtt) REVERT: 0k 9 TYR cc_start: 0.3677 (m-10) cc_final: 0.2409 (t80) REVERT: 0k 23 TRP cc_start: 0.8487 (m100) cc_final: 0.8103 (t-100) REVERT: 0k 29 ASN cc_start: 0.8922 (m-40) cc_final: 0.8475 (m-40) REVERT: 0k 30 TYR cc_start: 0.8456 (t80) cc_final: 0.7934 (t80) REVERT: 0k 33 SER cc_start: 0.8969 (m) cc_final: 0.8714 (p) REVERT: 0k 36 TYR cc_start: 0.7855 (m-10) cc_final: 0.7604 (m-10) REVERT: 0k 37 GLN cc_start: 0.7467 (tm-30) cc_final: 0.7046 (tt0) REVERT: 0k 39 PHE cc_start: 0.5788 (m-10) cc_final: 0.4525 (m-10) REVERT: 0k 47 THR cc_start: 0.5591 (p) cc_final: 0.5237 (t) REVERT: 0k 52 PHE cc_start: 0.7935 (t80) cc_final: 0.7513 (t80) REVERT: 0k 56 SER cc_start: 0.8928 (m) cc_final: 0.8584 (p) REVERT: 0k 60 PHE cc_start: 0.8251 (m-10) cc_final: 0.8027 (m-80) REVERT: 0k 65 PHE cc_start: 0.8024 (t80) cc_final: 0.7702 (t80) REVERT: 0k 112 MET cc_start: 0.6947 (mmm) cc_final: 0.6710 (ptp) REVERT: 0k 117 MET cc_start: 0.7476 (mtm) cc_final: 0.6365 (mtm) REVERT: 0k 141 LEU cc_start: 0.9051 (mt) cc_final: 0.8758 (mt) REVERT: 0k 145 LYS cc_start: 0.8838 (ttmm) cc_final: 0.8028 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8660 (m110) cc_final: 0.7915 (t0) REVERT: 0k 176 ASN cc_start: 0.8332 (t0) cc_final: 0.8032 (t0) REVERT: 0k 200 LYS cc_start: 0.9233 (tppp) cc_final: 0.8906 (tppp) REVERT: 0k 205 TYR cc_start: 0.6314 (t80) cc_final: 0.5746 (t80) REVERT: 0k 248 GLU cc_start: 0.7945 (tp30) cc_final: 0.7155 (tp30) REVERT: 0k 261 ARG cc_start: 0.6086 (mmt-90) cc_final: 0.5503 (mmt-90) REVERT: 0k 262 GLU cc_start: 0.7752 (mt-10) cc_final: 0.7270 (mm-30) REVERT: 0k 281 ARG cc_start: 0.7494 (mtt90) cc_final: 0.6876 (mtt-85) REVERT: 0l 16 GLN cc_start: 0.8285 (mm-40) cc_final: 0.7693 (mm-40) REVERT: 0l 18 GLN cc_start: 0.8688 (tm-30) cc_final: 0.8480 (tm-30) REVERT: 0l 23 TRP cc_start: 0.8347 (t-100) cc_final: 0.7812 (t-100) REVERT: 0l 27 TYR cc_start: 0.8852 (OUTLIER) cc_final: 0.8053 (t80) REVERT: 0l 30 TYR cc_start: 0.8495 (t80) cc_final: 0.7773 (t80) REVERT: 0l 33 SER cc_start: 0.8859 (m) cc_final: 0.8576 (p) REVERT: 0l 45 PRO cc_start: 0.6210 (Cg_endo) cc_final: 0.5746 (Cg_exo) REVERT: 0l 47 THR cc_start: 0.4889 (p) cc_final: 0.3952 (t) REVERT: 0l 52 PHE cc_start: 0.8146 (t80) cc_final: 0.7727 (t80) REVERT: 0l 72 SER cc_start: 0.7857 (t) cc_final: 0.7357 (p) REVERT: 0l 73 TYR cc_start: 0.7189 (m-10) cc_final: 0.6920 (m-80) REVERT: 0l 145 LYS cc_start: 0.9087 (ttmm) cc_final: 0.8411 (ttmm) REVERT: 0l 148 ILE cc_start: 0.8692 (mt) cc_final: 0.8423 (mt) REVERT: 0l 149 SER cc_start: 0.8648 (t) cc_final: 0.8401 (p) REVERT: 0l 151 ASN cc_start: 0.8575 (m-40) cc_final: 0.7957 (t0) REVERT: 0l 218 TRP cc_start: 0.8728 (m100) cc_final: 0.8267 (m100) REVERT: 0l 221 MET cc_start: 0.7990 (tpt) cc_final: 0.7601 (tpt) REVERT: 0l 222 MET cc_start: 0.8079 (mmp) cc_final: 0.7488 (mmp) REVERT: 0l 227 ILE cc_start: 0.8319 (tp) cc_final: 0.8118 (tp) REVERT: 0l 252 SER cc_start: 0.8135 (p) cc_final: 0.7616 (p) REVERT: 0l 262 GLU cc_start: 0.7838 (mt-10) cc_final: 0.7373 (mm-30) REVERT: 0l 266 GLU cc_start: 0.8747 (mm-30) cc_final: 0.8411 (mm-30) REVERT: 0l 281 ARG cc_start: 0.6696 (tpp-160) cc_final: 0.6459 (ttm170) outliers start: 147 outliers final: 84 residues processed: 1477 average time/residue: 0.3854 time to fit residues: 879.0216 Evaluate side-chains 1478 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 1383 time to evaluate : 3.261 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 152 GLN Chi-restraints excluded: chain 0a residue 174 VAL Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0b residue 11 SER Chi-restraints excluded: chain 0b residue 22 ARG Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 160 LEU Chi-restraints excluded: chain 0b residue 181 ASN Chi-restraints excluded: chain 0b residue 186 PHE Chi-restraints excluded: chain 0b residue 222 MET Chi-restraints excluded: chain 0b residue 279 LYS Chi-restraints excluded: chain 0c residue 77 ASN Chi-restraints excluded: chain 0c residue 119 VAL Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 160 LEU Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 250 ILE Chi-restraints excluded: chain 0c residue 256 VAL Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 14 GLU Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 106 LEU Chi-restraints excluded: chain 0d residue 119 VAL Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 186 PHE Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 201 THR Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0e residue 11 SER Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 81 SER Chi-restraints excluded: chain 0e residue 106 LEU Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 70 VAL Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 119 VAL Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0f residue 201 THR Chi-restraints excluded: chain 0f residue 202 ASP Chi-restraints excluded: chain 0f residue 219 ASN Chi-restraints excluded: chain 0f residue 225 LEU Chi-restraints excluded: chain 0f residue 249 GLN Chi-restraints excluded: chain 0f residue 250 ILE Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 77 ASN Chi-restraints excluded: chain 0g residue 119 VAL Chi-restraints excluded: chain 0g residue 201 THR Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 215 ASN Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0h residue 11 SER Chi-restraints excluded: chain 0h residue 81 SER Chi-restraints excluded: chain 0h residue 119 VAL Chi-restraints excluded: chain 0h residue 181 ASN Chi-restraints excluded: chain 0h residue 186 PHE Chi-restraints excluded: chain 0h residue 201 THR Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 219 ASN Chi-restraints excluded: chain 0i residue 225 LEU Chi-restraints excluded: chain 0i residue 256 VAL Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 119 VAL Chi-restraints excluded: chain 0j residue 126 MET Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 201 THR Chi-restraints excluded: chain 0j residue 219 ASN Chi-restraints excluded: chain 0j residue 250 ILE Chi-restraints excluded: chain 0k residue 81 SER Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 136 LEU Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 225 LEU Chi-restraints excluded: chain 0l residue 11 SER Chi-restraints excluded: chain 0l residue 27 TYR Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 119 VAL Chi-restraints excluded: chain 0l residue 174 VAL Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 201 THR Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 210 LEU Chi-restraints excluded: chain 0l residue 225 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 302 optimal weight: 0.8980 chunk 229 optimal weight: 0.8980 chunk 158 optimal weight: 0.9990 chunk 33 optimal weight: 1.9990 chunk 145 optimal weight: 0.8980 chunk 205 optimal weight: 0.9990 chunk 306 optimal weight: 0.7980 chunk 324 optimal weight: 0.5980 chunk 160 optimal weight: 0.5980 chunk 290 optimal weight: 0.9980 chunk 87 optimal weight: 0.9980 overall best weight: 0.7580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 151 ASN 0b 21 ASN ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 151 ASN ** 0b 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 152 GLN ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 211 ASN ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 249 GLN 0g 152 GLN 0h 21 ASN ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 176 ASN 0j 13 ASN ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 211 ASN ** 0k 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 211 ASN 0l 13 ASN ** 0l 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 211 ASN ** 0l 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6419 moved from start: 0.7518 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.118 27456 Z= 0.360 Angle : 0.759 12.330 37236 Z= 0.408 Chirality : 0.048 0.226 4032 Planarity : 0.005 0.095 4896 Dihedral : 5.820 30.976 3660 Min Nonbonded Distance : 2.029 Molprobity Statistics. All-atom Clashscore : 24.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.62 % Favored : 94.38 % Rotamer: Outliers : 5.92 % Allowed : 21.84 % Favored : 72.23 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.40 (0.14), residues: 3312 helix: -0.04 (0.12), residues: 1716 sheet: -3.02 (0.26), residues: 252 loop : -1.58 (0.16), residues: 1344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP0a 23 HIS 0.006 0.002 HIS0k 188 PHE 0.040 0.003 PHE0d 280 TYR 0.034 0.002 TYR0h 73 ARG 0.010 0.001 ARG0g 261 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1613 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1446 time to evaluate : 3.288 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 16 GLN cc_start: 0.8312 (mm-40) cc_final: 0.7728 (mm-40) REVERT: 0a 22 ARG cc_start: 0.9007 (tpt170) cc_final: 0.8703 (tpp-160) REVERT: 0a 33 SER cc_start: 0.8887 (m) cc_final: 0.8585 (p) REVERT: 0a 42 GLU cc_start: 0.7985 (tm-30) cc_final: 0.7612 (tm-30) REVERT: 0a 47 THR cc_start: 0.4735 (p) cc_final: 0.4145 (t) REVERT: 0a 52 PHE cc_start: 0.8302 (t80) cc_final: 0.7869 (t80) REVERT: 0a 57 ILE cc_start: 0.9070 (mt) cc_final: 0.8499 (tp) REVERT: 0a 145 LYS cc_start: 0.9183 (ttmm) cc_final: 0.8554 (ttmm) REVERT: 0a 149 SER cc_start: 0.8537 (t) cc_final: 0.8285 (p) REVERT: 0a 151 ASN cc_start: 0.8456 (m-40) cc_final: 0.7765 (t0) REVERT: 0a 152 GLN cc_start: 0.8510 (tp40) cc_final: 0.8137 (tp40) REVERT: 0a 177 GLN cc_start: 0.8433 (tt0) cc_final: 0.7934 (tt0) REVERT: 0a 221 MET cc_start: 0.7993 (tpt) cc_final: 0.7540 (tpt) REVERT: 0a 222 MET cc_start: 0.8011 (mmp) cc_final: 0.7641 (mmp) REVERT: 0a 262 GLU cc_start: 0.8058 (mt-10) cc_final: 0.7570 (mm-30) REVERT: 0a 266 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8638 (mm-30) REVERT: 0b 16 GLN cc_start: 0.8451 (mm-40) cc_final: 0.8154 (mm-40) REVERT: 0b 22 ARG cc_start: 0.8717 (OUTLIER) cc_final: 0.8351 (tpp-160) REVERT: 0b 23 TRP cc_start: 0.8965 (m100) cc_final: 0.8483 (m100) REVERT: 0b 25 ILE cc_start: 0.8438 (mt) cc_final: 0.8077 (mm) REVERT: 0b 29 ASN cc_start: 0.8920 (m-40) cc_final: 0.8527 (m110) REVERT: 0b 42 GLU cc_start: 0.7869 (tm-30) cc_final: 0.7610 (tm-30) REVERT: 0b 52 PHE cc_start: 0.8270 (t80) cc_final: 0.7739 (t80) REVERT: 0b 56 SER cc_start: 0.8944 (m) cc_final: 0.8557 (p) REVERT: 0b 60 PHE cc_start: 0.7982 (m-10) cc_final: 0.7683 (m-80) REVERT: 0b 100 TYR cc_start: 0.5921 (t80) cc_final: 0.5254 (t80) REVERT: 0b 145 LYS cc_start: 0.8923 (ttmm) cc_final: 0.7926 (ttmm) REVERT: 0b 148 ILE cc_start: 0.8920 (mt) cc_final: 0.8703 (mt) REVERT: 0b 151 ASN cc_start: 0.8534 (m-40) cc_final: 0.7940 (t0) REVERT: 0b 200 LYS cc_start: 0.9160 (tppp) cc_final: 0.8943 (tppp) REVERT: 0b 205 TYR cc_start: 0.7030 (t80) cc_final: 0.6616 (t80) REVERT: 0b 209 LYS cc_start: 0.9007 (mtmt) cc_final: 0.8593 (mtpt) REVERT: 0b 213 GLN cc_start: 0.8557 (tp40) cc_final: 0.8196 (tp40) REVERT: 0b 222 MET cc_start: 0.8194 (OUTLIER) cc_final: 0.7593 (mmp) REVERT: 0b 248 GLU cc_start: 0.8360 (tp30) cc_final: 0.8031 (tp30) REVERT: 0b 262 GLU cc_start: 0.7948 (mt-10) cc_final: 0.7035 (mm-30) REVERT: 0b 266 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8147 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8319 (mm110) cc_final: 0.7724 (mm110) REVERT: 0c 22 ARG cc_start: 0.9116 (tpp-160) cc_final: 0.8756 (tpp80) REVERT: 0c 23 TRP cc_start: 0.8924 (m100) cc_final: 0.8204 (m100) REVERT: 0c 27 TYR cc_start: 0.8930 (m-80) cc_final: 0.8659 (m-80) REVERT: 0c 30 TYR cc_start: 0.8727 (t80) cc_final: 0.8249 (t80) REVERT: 0c 47 THR cc_start: 0.5225 (p) cc_final: 0.4638 (t) REVERT: 0c 52 PHE cc_start: 0.8199 (t80) cc_final: 0.7752 (t80) REVERT: 0c 65 PHE cc_start: 0.8030 (t80) cc_final: 0.7826 (t80) REVERT: 0c 72 SER cc_start: 0.8175 (t) cc_final: 0.7840 (p) REVERT: 0c 73 TYR cc_start: 0.7812 (m-10) cc_final: 0.7521 (m-10) REVERT: 0c 141 LEU cc_start: 0.9108 (mt) cc_final: 0.8879 (mt) REVERT: 0c 145 LYS cc_start: 0.8951 (ttmm) cc_final: 0.8183 (ttmm) REVERT: 0c 148 ILE cc_start: 0.8974 (mt) cc_final: 0.8740 (mt) REVERT: 0c 151 ASN cc_start: 0.8131 (m-40) cc_final: 0.7912 (t0) REVERT: 0c 177 GLN cc_start: 0.8429 (mt0) cc_final: 0.7973 (tt0) REVERT: 0c 181 ASN cc_start: 0.7908 (m-40) cc_final: 0.7550 (m-40) REVERT: 0c 213 GLN cc_start: 0.8548 (tp40) cc_final: 0.8290 (tp40) REVERT: 0c 262 GLU cc_start: 0.7995 (mt-10) cc_final: 0.7628 (mm-30) REVERT: 0c 266 GLU cc_start: 0.8879 (mm-30) cc_final: 0.8321 (pp20) REVERT: 0d 16 GLN cc_start: 0.8300 (mm-40) cc_final: 0.7738 (mm-40) REVERT: 0d 23 TRP cc_start: 0.9054 (t-100) cc_final: 0.8455 (t-100) REVERT: 0d 33 SER cc_start: 0.8903 (m) cc_final: 0.8613 (p) REVERT: 0d 47 THR cc_start: 0.4889 (p) cc_final: 0.3975 (t) REVERT: 0d 52 PHE cc_start: 0.8222 (t80) cc_final: 0.7763 (t80) REVERT: 0d 57 ILE cc_start: 0.8948 (mt) cc_final: 0.8333 (tp) REVERT: 0d 145 LYS cc_start: 0.9114 (ttmm) cc_final: 0.8542 (ttmm) REVERT: 0d 151 ASN cc_start: 0.8660 (m110) cc_final: 0.8005 (t0) REVERT: 0d 162 ARG cc_start: 0.7625 (mtm-85) cc_final: 0.7184 (mtm-85) REVERT: 0d 205 TYR cc_start: 0.7198 (t80) cc_final: 0.6369 (t80) REVERT: 0d 208 ASP cc_start: 0.8577 (p0) cc_final: 0.7427 (p0) REVERT: 0d 210 LEU cc_start: 0.9198 (mt) cc_final: 0.8842 (mt) REVERT: 0d 211 ASN cc_start: 0.8791 (m110) cc_final: 0.8388 (m110) REVERT: 0d 221 MET cc_start: 0.8009 (tpt) cc_final: 0.7618 (tpt) REVERT: 0d 222 MET cc_start: 0.8027 (mmp) cc_final: 0.7588 (mmp) REVERT: 0d 250 ILE cc_start: 0.8234 (mm) cc_final: 0.8019 (mt) REVERT: 0d 262 GLU cc_start: 0.8020 (mt-10) cc_final: 0.7538 (mm-30) REVERT: 0d 266 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8630 (mm-30) REVERT: 0e 16 GLN cc_start: 0.8390 (mm-40) cc_final: 0.7945 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8966 (m100) cc_final: 0.8522 (m100) REVERT: 0e 25 ILE cc_start: 0.8458 (mt) cc_final: 0.7970 (mm) REVERT: 0e 29 ASN cc_start: 0.8969 (m-40) cc_final: 0.8469 (m-40) REVERT: 0e 41 TRP cc_start: 0.8025 (m100) cc_final: 0.7595 (m100) REVERT: 0e 52 PHE cc_start: 0.8201 (t80) cc_final: 0.7713 (t80) REVERT: 0e 73 TYR cc_start: 0.7859 (m-10) cc_final: 0.7497 (m-10) REVERT: 0e 112 MET cc_start: 0.6791 (mmm) cc_final: 0.6504 (ptm) REVERT: 0e 137 PHE cc_start: 0.8347 (m-80) cc_final: 0.7864 (m-10) REVERT: 0e 145 LYS cc_start: 0.8992 (ttmm) cc_final: 0.7816 (ttmm) REVERT: 0e 147 ILE cc_start: 0.8996 (mt) cc_final: 0.8555 (mt) REVERT: 0e 148 ILE cc_start: 0.9014 (mt) cc_final: 0.8717 (mt) REVERT: 0e 151 ASN cc_start: 0.8584 (m110) cc_final: 0.8019 (t0) REVERT: 0e 176 ASN cc_start: 0.8326 (t0) cc_final: 0.8106 (t0) REVERT: 0e 200 LYS cc_start: 0.9117 (tppp) cc_final: 0.8700 (tppp) REVERT: 0e 205 TYR cc_start: 0.6765 (t80) cc_final: 0.6284 (t80) REVERT: 0e 213 GLN cc_start: 0.8658 (tp40) cc_final: 0.8329 (tp40) REVERT: 0e 221 MET cc_start: 0.8138 (tpt) cc_final: 0.7673 (tpt) REVERT: 0e 222 MET cc_start: 0.8009 (mmp) cc_final: 0.7610 (mmp) REVERT: 0e 248 GLU cc_start: 0.8262 (tp30) cc_final: 0.7958 (tp30) REVERT: 0e 249 GLN cc_start: 0.9046 (tt0) cc_final: 0.8659 (tt0) REVERT: 0e 262 GLU cc_start: 0.8005 (mt-10) cc_final: 0.7132 (mm-30) REVERT: 0e 266 GLU cc_start: 0.8773 (mm-30) cc_final: 0.8223 (mm-30) REVERT: 0e 267 LYS cc_start: 0.9239 (mttm) cc_final: 0.8655 (tppt) REVERT: 0f 16 GLN cc_start: 0.8485 (mm-40) cc_final: 0.7679 (mm-40) REVERT: 0f 22 ARG cc_start: 0.8846 (tpp-160) cc_final: 0.8548 (tpp80) REVERT: 0f 25 ILE cc_start: 0.8559 (mt) cc_final: 0.7914 (mm) REVERT: 0f 29 ASN cc_start: 0.8820 (m-40) cc_final: 0.8486 (m110) REVERT: 0f 30 TYR cc_start: 0.8723 (t80) cc_final: 0.8180 (t80) REVERT: 0f 37 GLN cc_start: 0.7212 (tm-30) cc_final: 0.6508 (tm-30) REVERT: 0f 47 THR cc_start: 0.5115 (p) cc_final: 0.4412 (t) REVERT: 0f 49 ASN cc_start: 0.7886 (t0) cc_final: 0.7527 (t0) REVERT: 0f 52 PHE cc_start: 0.8210 (t80) cc_final: 0.7722 (t80) REVERT: 0f 100 TYR cc_start: 0.6763 (t80) cc_final: 0.6497 (t80) REVERT: 0f 145 LYS cc_start: 0.8872 (ttmm) cc_final: 0.8611 (ttmm) REVERT: 0f 151 ASN cc_start: 0.8511 (t0) cc_final: 0.8179 (t0) REVERT: 0f 196 ILE cc_start: 0.9018 (tt) cc_final: 0.8774 (tt) REVERT: 0f 205 TYR cc_start: 0.6976 (t80) cc_final: 0.6403 (t80) REVERT: 0f 207 VAL cc_start: 0.8710 (t) cc_final: 0.8400 (t) REVERT: 0f 213 GLN cc_start: 0.8656 (tp40) cc_final: 0.8387 (tp40) REVERT: 0f 218 TRP cc_start: 0.8824 (OUTLIER) cc_final: 0.7722 (t60) REVERT: 0f 222 MET cc_start: 0.8176 (mmp) cc_final: 0.7794 (mmp) REVERT: 0f 262 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7639 (mm-30) REVERT: 0f 266 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8425 (pp20) REVERT: 0g 16 GLN cc_start: 0.8352 (mm-40) cc_final: 0.7557 (mm-40) REVERT: 0g 23 TRP cc_start: 0.9112 (t-100) cc_final: 0.8328 (t-100) REVERT: 0g 33 SER cc_start: 0.8907 (m) cc_final: 0.8630 (p) REVERT: 0g 52 PHE cc_start: 0.8247 (t80) cc_final: 0.7831 (t80) REVERT: 0g 112 MET cc_start: 0.7214 (mmm) cc_final: 0.6759 (ptp) REVERT: 0g 117 MET cc_start: 0.7370 (mtp) cc_final: 0.5064 (mtp) REVERT: 0g 145 LYS cc_start: 0.9001 (ttmm) cc_final: 0.8411 (ttmm) REVERT: 0g 151 ASN cc_start: 0.8491 (m-40) cc_final: 0.8080 (t0) REVERT: 0g 162 ARG cc_start: 0.7791 (mtm-85) cc_final: 0.7406 (mtm-85) REVERT: 0g 197 GLU cc_start: 0.8100 (tp30) cc_final: 0.7582 (mp0) REVERT: 0g 200 LYS cc_start: 0.9105 (tppp) cc_final: 0.8641 (tppp) REVERT: 0g 205 TYR cc_start: 0.7001 (t80) cc_final: 0.6293 (t80) REVERT: 0g 207 VAL cc_start: 0.8814 (t) cc_final: 0.8416 (t) REVERT: 0g 252 SER cc_start: 0.8538 (p) cc_final: 0.8116 (p) REVERT: 0g 262 GLU cc_start: 0.8009 (mt-10) cc_final: 0.7739 (mm-30) REVERT: 0h 16 GLN cc_start: 0.8398 (mm-40) cc_final: 0.8070 (mm-40) REVERT: 0h 18 GLN cc_start: 0.8856 (tm-30) cc_final: 0.8623 (tm-30) REVERT: 0h 23 TRP cc_start: 0.8963 (m100) cc_final: 0.7996 (m100) REVERT: 0h 25 ILE cc_start: 0.8489 (mt) cc_final: 0.8024 (mm) REVERT: 0h 29 ASN cc_start: 0.8955 (m-40) cc_final: 0.8569 (m-40) REVERT: 0h 41 TRP cc_start: 0.8202 (m100) cc_final: 0.7859 (m100) REVERT: 0h 42 GLU cc_start: 0.8061 (tm-30) cc_final: 0.7841 (tm-30) REVERT: 0h 52 PHE cc_start: 0.8238 (t80) cc_final: 0.7721 (t80) REVERT: 0h 56 SER cc_start: 0.8984 (m) cc_final: 0.8652 (p) REVERT: 0h 60 PHE cc_start: 0.8135 (m-10) cc_final: 0.7808 (m-80) REVERT: 0h 65 PHE cc_start: 0.8137 (t80) cc_final: 0.7860 (t80) REVERT: 0h 73 TYR cc_start: 0.7743 (m-10) cc_final: 0.7337 (m-10) REVERT: 0h 100 TYR cc_start: 0.5610 (t80) cc_final: 0.4268 (t80) REVERT: 0h 117 MET cc_start: 0.7537 (mtp) cc_final: 0.7092 (mtp) REVERT: 0h 137 PHE cc_start: 0.8257 (m-80) cc_final: 0.7866 (m-10) REVERT: 0h 145 LYS cc_start: 0.8956 (ttmm) cc_final: 0.7919 (ttmm) REVERT: 0h 147 ILE cc_start: 0.9074 (mt) cc_final: 0.8771 (mt) REVERT: 0h 148 ILE cc_start: 0.9000 (mt) cc_final: 0.8708 (mt) REVERT: 0h 151 ASN cc_start: 0.8627 (m110) cc_final: 0.8009 (t0) REVERT: 0h 162 ARG cc_start: 0.7796 (mtm-85) cc_final: 0.7414 (mtm-85) REVERT: 0h 176 ASN cc_start: 0.8310 (t0) cc_final: 0.8076 (t0) REVERT: 0h 205 TYR cc_start: 0.7037 (t80) cc_final: 0.6474 (t80) REVERT: 0h 213 GLN cc_start: 0.8685 (tp40) cc_final: 0.8360 (tp40) REVERT: 0h 218 TRP cc_start: 0.8836 (OUTLIER) cc_final: 0.7970 (t60) REVERT: 0h 221 MET cc_start: 0.8052 (tpt) cc_final: 0.7648 (tpt) REVERT: 0h 222 MET cc_start: 0.8172 (mmp) cc_final: 0.7786 (mmp) REVERT: 0h 248 GLU cc_start: 0.7976 (tp30) cc_final: 0.7663 (tp30) REVERT: 0h 262 GLU cc_start: 0.7987 (mt-10) cc_final: 0.7620 (mm-30) REVERT: 0h 267 LYS cc_start: 0.9284 (mttm) cc_final: 0.8793 (tptt) REVERT: 0h 281 ARG cc_start: 0.6404 (ttm170) cc_final: 0.6130 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8438 (mm-40) cc_final: 0.7598 (mm-40) REVERT: 0i 22 ARG cc_start: 0.8938 (tpp-160) cc_final: 0.8634 (tpp80) REVERT: 0i 25 ILE cc_start: 0.8613 (mt) cc_final: 0.7976 (tp) REVERT: 0i 29 ASN cc_start: 0.8909 (m-40) cc_final: 0.8378 (m110) REVERT: 0i 30 TYR cc_start: 0.8732 (t80) cc_final: 0.8072 (t80) REVERT: 0i 47 THR cc_start: 0.5547 (p) cc_final: 0.4903 (t) REVERT: 0i 49 ASN cc_start: 0.7927 (t0) cc_final: 0.7643 (t0) REVERT: 0i 52 PHE cc_start: 0.8217 (t80) cc_final: 0.7768 (t80) REVERT: 0i 102 LYS cc_start: 0.7268 (mmmt) cc_final: 0.6967 (mmmt) REVERT: 0i 137 PHE cc_start: 0.8478 (m-80) cc_final: 0.8150 (m-10) REVERT: 0i 144 LEU cc_start: 0.9200 (mt) cc_final: 0.8963 (mt) REVERT: 0i 145 LYS cc_start: 0.8979 (ttmm) cc_final: 0.8495 (ttmm) REVERT: 0i 147 ILE cc_start: 0.9150 (mt) cc_final: 0.8879 (mt) REVERT: 0i 148 ILE cc_start: 0.8996 (mt) cc_final: 0.8753 (mt) REVERT: 0i 151 ASN cc_start: 0.8394 (m110) cc_final: 0.8131 (t0) REVERT: 0i 207 VAL cc_start: 0.8673 (t) cc_final: 0.8356 (t) REVERT: 0i 222 MET cc_start: 0.8275 (mmp) cc_final: 0.7731 (mmp) REVERT: 0i 249 GLN cc_start: 0.8826 (tp-100) cc_final: 0.8594 (tp40) REVERT: 0i 262 GLU cc_start: 0.7975 (mt-10) cc_final: 0.7601 (mm-30) REVERT: 0i 266 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8338 (pp20) REVERT: 0i 277 LYS cc_start: 0.8509 (mttt) cc_final: 0.7949 (mmtt) REVERT: 0j 16 GLN cc_start: 0.8433 (mm-40) cc_final: 0.7630 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8936 (tpp-160) cc_final: 0.8500 (tpp80) REVERT: 0j 25 ILE cc_start: 0.8615 (mt) cc_final: 0.7990 (tp) REVERT: 0j 29 ASN cc_start: 0.8823 (m-40) cc_final: 0.8522 (m110) REVERT: 0j 30 TYR cc_start: 0.8731 (t80) cc_final: 0.8063 (t80) REVERT: 0j 47 THR cc_start: 0.4940 (p) cc_final: 0.4297 (t) REVERT: 0j 52 PHE cc_start: 0.8258 (t80) cc_final: 0.7792 (t80) REVERT: 0j 102 LYS cc_start: 0.7125 (mmtp) cc_final: 0.6801 (mmtp) REVERT: 0j 115 GLU cc_start: 0.8620 (tp30) cc_final: 0.8420 (mm-30) REVERT: 0j 151 ASN cc_start: 0.8506 (t0) cc_final: 0.7989 (t0) REVERT: 0j 152 GLN cc_start: 0.8433 (tp40) cc_final: 0.8089 (tp40) REVERT: 0j 176 ASN cc_start: 0.7935 (t0) cc_final: 0.7678 (t0) REVERT: 0j 205 TYR cc_start: 0.6888 (t80) cc_final: 0.6043 (t80) REVERT: 0j 213 GLN cc_start: 0.8653 (tp40) cc_final: 0.8336 (tp40) REVERT: 0j 221 MET cc_start: 0.8114 (tpt) cc_final: 0.7769 (tpt) REVERT: 0j 262 GLU cc_start: 0.8020 (mt-10) cc_final: 0.7657 (mm-30) REVERT: 0j 266 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8444 (pp20) REVERT: 0k 25 ILE cc_start: 0.8511 (mt) cc_final: 0.8022 (mm) REVERT: 0k 29 ASN cc_start: 0.8907 (m-40) cc_final: 0.8499 (m-40) REVERT: 0k 39 PHE cc_start: 0.5763 (m-10) cc_final: 0.5484 (m-10) REVERT: 0k 41 TRP cc_start: 0.8296 (m100) cc_final: 0.7878 (m100) REVERT: 0k 42 GLU cc_start: 0.7915 (tm-30) cc_final: 0.7683 (tm-30) REVERT: 0k 52 PHE cc_start: 0.8141 (t80) cc_final: 0.7587 (t80) REVERT: 0k 56 SER cc_start: 0.9011 (m) cc_final: 0.8713 (p) REVERT: 0k 60 PHE cc_start: 0.8260 (m-10) cc_final: 0.8007 (m-80) REVERT: 0k 65 PHE cc_start: 0.7771 (t80) cc_final: 0.7397 (t80) REVERT: 0k 73 TYR cc_start: 0.7929 (m-80) cc_final: 0.7728 (m-80) REVERT: 0k 112 MET cc_start: 0.6904 (mmm) cc_final: 0.6559 (ptp) REVERT: 0k 117 MET cc_start: 0.7431 (mtm) cc_final: 0.6870 (mtm) REVERT: 0k 145 LYS cc_start: 0.8972 (ttmm) cc_final: 0.8335 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8657 (m110) cc_final: 0.7958 (t0) REVERT: 0k 176 ASN cc_start: 0.8349 (t0) cc_final: 0.8106 (t0) REVERT: 0k 205 TYR cc_start: 0.6839 (t80) cc_final: 0.6261 (t80) REVERT: 0k 209 LYS cc_start: 0.9080 (mttt) cc_final: 0.8705 (mtmt) REVERT: 0k 248 GLU cc_start: 0.7764 (tp30) cc_final: 0.7534 (tp30) REVERT: 0k 262 GLU cc_start: 0.7976 (mt-10) cc_final: 0.7096 (mm-30) REVERT: 0k 266 GLU cc_start: 0.8836 (mm-30) cc_final: 0.8161 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8274 (mm-40) cc_final: 0.7703 (mm-40) REVERT: 0l 33 SER cc_start: 0.8916 (m) cc_final: 0.8641 (p) REVERT: 0l 47 THR cc_start: 0.4535 (p) cc_final: 0.3875 (t) REVERT: 0l 52 PHE cc_start: 0.8322 (t80) cc_final: 0.7846 (t80) REVERT: 0l 145 LYS cc_start: 0.9151 (ttmm) cc_final: 0.8507 (ttmm) REVERT: 0l 151 ASN cc_start: 0.8463 (m-40) cc_final: 0.8023 (t0) REVERT: 0l 181 ASN cc_start: 0.7947 (m-40) cc_final: 0.7417 (m-40) REVERT: 0l 197 GLU cc_start: 0.8087 (tp30) cc_final: 0.7858 (mp0) REVERT: 0l 205 TYR cc_start: 0.7517 (t80) cc_final: 0.6150 (t80) REVERT: 0l 208 ASP cc_start: 0.8483 (p0) cc_final: 0.6933 (p0) REVERT: 0l 221 MET cc_start: 0.8047 (tpt) cc_final: 0.7652 (tpt) REVERT: 0l 222 MET cc_start: 0.7945 (mmp) cc_final: 0.7589 (mmp) REVERT: 0l 262 GLU cc_start: 0.8089 (mt-10) cc_final: 0.7622 (mm-30) REVERT: 0l 266 GLU cc_start: 0.8908 (mm-30) cc_final: 0.8641 (mm-30) outliers start: 167 outliers final: 120 residues processed: 1497 average time/residue: 0.4162 time to fit residues: 978.1797 Evaluate side-chains 1514 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 1390 time to evaluate : 2.990 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 70 VAL Chi-restraints excluded: chain 0a residue 77 ASN Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 92 VAL Chi-restraints excluded: chain 0a residue 119 VAL Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 174 VAL Chi-restraints excluded: chain 0a residue 181 ASN Chi-restraints excluded: chain 0a residue 198 VAL Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 22 ARG Chi-restraints excluded: chain 0b residue 27 TYR Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 117 MET Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 181 ASN Chi-restraints excluded: chain 0b residue 198 VAL Chi-restraints excluded: chain 0b residue 218 TRP Chi-restraints excluded: chain 0b residue 219 ASN Chi-restraints excluded: chain 0b residue 222 MET Chi-restraints excluded: chain 0b residue 225 LEU Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 33 SER Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 149 SER Chi-restraints excluded: chain 0c residue 186 PHE Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 222 MET Chi-restraints excluded: chain 0c residue 225 LEU Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 14 GLU Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 106 LEU Chi-restraints excluded: chain 0d residue 119 VAL Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 152 GLN Chi-restraints excluded: chain 0d residue 196 ILE Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0e residue 27 TYR Chi-restraints excluded: chain 0e residue 33 SER Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 81 SER Chi-restraints excluded: chain 0e residue 106 LEU Chi-restraints excluded: chain 0e residue 198 VAL Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 70 VAL Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 103 GLU Chi-restraints excluded: chain 0f residue 119 VAL Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0f residue 206 VAL Chi-restraints excluded: chain 0f residue 218 TRP Chi-restraints excluded: chain 0f residue 219 ASN Chi-restraints excluded: chain 0f residue 225 LEU Chi-restraints excluded: chain 0f residue 249 GLN Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 77 ASN Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 119 VAL Chi-restraints excluded: chain 0g residue 126 MET Chi-restraints excluded: chain 0g residue 152 GLN Chi-restraints excluded: chain 0g residue 201 THR Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 217 VAL Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 249 GLN Chi-restraints excluded: chain 0h residue 15 ILE Chi-restraints excluded: chain 0h residue 81 SER Chi-restraints excluded: chain 0h residue 119 VAL Chi-restraints excluded: chain 0h residue 181 ASN Chi-restraints excluded: chain 0h residue 198 VAL Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 225 LEU Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 33 SER Chi-restraints excluded: chain 0i residue 70 VAL Chi-restraints excluded: chain 0i residue 119 VAL Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0i residue 219 ASN Chi-restraints excluded: chain 0i residue 225 LEU Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 33 SER Chi-restraints excluded: chain 0j residue 119 VAL Chi-restraints excluded: chain 0j residue 126 MET Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 219 ASN Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 81 SER Chi-restraints excluded: chain 0k residue 136 LEU Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 225 LEU Chi-restraints excluded: chain 0l residue 27 TYR Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 77 ASN Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 103 GLU Chi-restraints excluded: chain 0l residue 119 VAL Chi-restraints excluded: chain 0l residue 136 LEU Chi-restraints excluded: chain 0l residue 174 VAL Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 201 THR Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 210 LEU Chi-restraints excluded: chain 0l residue 215 ASN Chi-restraints excluded: chain 0l residue 225 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 270 optimal weight: 0.7980 chunk 184 optimal weight: 0.9990 chunk 4 optimal weight: 0.6980 chunk 241 optimal weight: 0.0020 chunk 134 optimal weight: 1.9990 chunk 277 optimal weight: 0.9980 chunk 224 optimal weight: 1.9990 chunk 0 optimal weight: 1.9990 chunk 165 optimal weight: 0.7980 chunk 291 optimal weight: 0.9980 chunk 81 optimal weight: 0.6980 overall best weight: 0.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 153 ASN 0b 77 ASN ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 151 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 249 GLN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0i 211 ASN ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 152 GLN ** 0l 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 249 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6417 moved from start: 0.8013 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.093 27456 Z= 0.295 Angle : 0.707 11.051 37236 Z= 0.376 Chirality : 0.048 0.244 4032 Planarity : 0.004 0.086 4896 Dihedral : 5.586 29.042 3660 Min Nonbonded Distance : 2.031 Molprobity Statistics. All-atom Clashscore : 23.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.13 % Favored : 94.87 % Rotamer: Outliers : 5.64 % Allowed : 25.35 % Favored : 69.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.91 (0.14), residues: 3312 helix: 0.31 (0.13), residues: 1704 sheet: -2.84 (0.23), residues: 360 loop : -1.02 (0.18), residues: 1248 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP0l 23 HIS 0.005 0.001 HIS0k 26 PHE 0.030 0.003 PHE0d 280 TYR 0.032 0.002 TYR0i 100 ARG 0.007 0.001 ARG0g 261 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1566 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 1407 time to evaluate : 3.285 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: 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: 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: symmetry clash REVERT: 0a 16 GLN cc_start: 0.8283 (mm-40) cc_final: 0.7705 (mm-40) REVERT: 0a 22 ARG cc_start: 0.8983 (tpt170) cc_final: 0.8705 (tpp-160) REVERT: 0a 33 SER cc_start: 0.8931 (m) cc_final: 0.8671 (p) REVERT: 0a 42 GLU cc_start: 0.7981 (tm-30) cc_final: 0.7686 (tm-30) REVERT: 0a 52 PHE cc_start: 0.8282 (t80) cc_final: 0.7795 (t80) REVERT: 0a 57 ILE cc_start: 0.8969 (mt) cc_final: 0.8425 (tp) REVERT: 0a 107 TYR cc_start: 0.5903 (m-10) cc_final: 0.5213 (m-10) REVERT: 0a 117 MET cc_start: 0.6999 (OUTLIER) cc_final: 0.6740 (mtp) REVERT: 0a 145 LYS cc_start: 0.9117 (ttmm) cc_final: 0.8549 (ttmm) REVERT: 0a 151 ASN cc_start: 0.8469 (m-40) cc_final: 0.8152 (t0) REVERT: 0a 152 GLN cc_start: 0.8469 (tp40) cc_final: 0.8222 (tp40) REVERT: 0a 177 GLN cc_start: 0.8399 (tt0) cc_final: 0.7897 (tt0) REVERT: 0a 205 TYR cc_start: 0.7128 (OUTLIER) cc_final: 0.6129 (t80) REVERT: 0a 218 TRP cc_start: 0.8958 (OUTLIER) cc_final: 0.8239 (t60) REVERT: 0a 222 MET cc_start: 0.8068 (mmp) cc_final: 0.7326 (mmp) REVERT: 0a 262 GLU cc_start: 0.8092 (mt-10) cc_final: 0.7646 (mm-30) REVERT: 0a 266 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8659 (mm-30) REVERT: 0b 16 GLN cc_start: 0.8433 (mm-40) cc_final: 0.8082 (mm-40) REVERT: 0b 22 ARG cc_start: 0.8725 (OUTLIER) cc_final: 0.8509 (tpt170) REVERT: 0b 23 TRP cc_start: 0.8961 (m100) cc_final: 0.8468 (m100) REVERT: 0b 25 ILE cc_start: 0.8483 (mt) cc_final: 0.8137 (mm) REVERT: 0b 29 ASN cc_start: 0.8739 (m-40) cc_final: 0.8508 (m110) REVERT: 0b 32 GLN cc_start: 0.8289 (pt0) cc_final: 0.7746 (pm20) REVERT: 0b 42 GLU cc_start: 0.7812 (tm-30) cc_final: 0.7581 (tm-30) REVERT: 0b 52 PHE cc_start: 0.8196 (t80) cc_final: 0.7623 (t80) REVERT: 0b 56 SER cc_start: 0.8937 (m) cc_final: 0.8498 (p) REVERT: 0b 60 PHE cc_start: 0.8030 (m-10) cc_final: 0.7693 (m-80) REVERT: 0b 145 LYS cc_start: 0.8891 (ttmm) cc_final: 0.8048 (ttmm) REVERT: 0b 151 ASN cc_start: 0.8397 (m-40) cc_final: 0.7849 (t0) REVERT: 0b 200 LYS cc_start: 0.9125 (tppp) cc_final: 0.8852 (tppp) REVERT: 0b 205 TYR cc_start: 0.7155 (t80) cc_final: 0.6673 (t80) REVERT: 0b 213 GLN cc_start: 0.8569 (tp40) cc_final: 0.8230 (tp40) REVERT: 0b 221 MET cc_start: 0.8070 (tpt) cc_final: 0.7609 (tpt) REVERT: 0b 222 MET cc_start: 0.8125 (OUTLIER) cc_final: 0.7550 (mmp) REVERT: 0b 248 GLU cc_start: 0.8214 (tp30) cc_final: 0.7828 (tp30) REVERT: 0b 262 GLU cc_start: 0.7984 (mt-10) cc_final: 0.7026 (mm-30) REVERT: 0b 266 GLU cc_start: 0.8875 (mm-30) cc_final: 0.8220 (mm-30) REVERT: 0c 16 GLN cc_start: 0.8382 (mm110) cc_final: 0.7717 (mm110) REVERT: 0c 22 ARG cc_start: 0.8997 (tpp-160) cc_final: 0.8712 (tpp80) REVERT: 0c 23 TRP cc_start: 0.8864 (m100) cc_final: 0.8101 (m100) REVERT: 0c 27 TYR cc_start: 0.8814 (m-80) cc_final: 0.8476 (m-80) REVERT: 0c 30 TYR cc_start: 0.8647 (t80) cc_final: 0.8156 (t80) REVERT: 0c 37 GLN cc_start: 0.6767 (tm-30) cc_final: 0.6205 (tm-30) REVERT: 0c 45 PRO cc_start: 0.6703 (Cg_exo) cc_final: 0.6467 (Cg_endo) REVERT: 0c 47 THR cc_start: 0.5532 (p) cc_final: 0.4827 (t) REVERT: 0c 52 PHE cc_start: 0.8116 (t80) cc_final: 0.7673 (t80) REVERT: 0c 141 LEU cc_start: 0.9051 (mt) cc_final: 0.8658 (mt) REVERT: 0c 145 LYS cc_start: 0.8898 (ttmm) cc_final: 0.8162 (ttmm) REVERT: 0c 151 ASN cc_start: 0.8263 (m-40) cc_final: 0.8028 (t0) REVERT: 0c 177 GLN cc_start: 0.8322 (mt0) cc_final: 0.7881 (tt0) REVERT: 0c 189 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7924 (mt-10) REVERT: 0c 200 LYS cc_start: 0.9100 (tppp) cc_final: 0.8826 (tppp) REVERT: 0c 205 TYR cc_start: 0.6753 (t80) cc_final: 0.6366 (t80) REVERT: 0c 213 GLN cc_start: 0.8519 (tp40) cc_final: 0.8186 (tp40) REVERT: 0c 262 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7416 (mm-30) REVERT: 0c 266 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8449 (mm-30) REVERT: 0d 16 GLN cc_start: 0.8320 (mm-40) cc_final: 0.7745 (mm-40) REVERT: 0d 23 TRP cc_start: 0.9093 (t-100) cc_final: 0.8419 (t-100) REVERT: 0d 30 TYR cc_start: 0.8245 (t80) cc_final: 0.7765 (t80) REVERT: 0d 33 SER cc_start: 0.8939 (m) cc_final: 0.8695 (p) REVERT: 0d 52 PHE cc_start: 0.8249 (t80) cc_final: 0.7736 (t80) REVERT: 0d 57 ILE cc_start: 0.8937 (mt) cc_final: 0.8370 (tp) REVERT: 0d 145 LYS cc_start: 0.9138 (ttmm) cc_final: 0.8457 (ttmm) REVERT: 0d 151 ASN cc_start: 0.8537 (m-40) cc_final: 0.8153 (t0) REVERT: 0d 162 ARG cc_start: 0.7656 (mtm-85) cc_final: 0.7364 (mtm-85) REVERT: 0d 200 LYS cc_start: 0.9050 (tppp) cc_final: 0.8748 (tppp) REVERT: 0d 205 TYR cc_start: 0.7386 (t80) cc_final: 0.6180 (t80) REVERT: 0d 208 ASP cc_start: 0.8534 (p0) cc_final: 0.7223 (p0) REVERT: 0d 210 LEU cc_start: 0.9157 (mt) cc_final: 0.8830 (mt) REVERT: 0d 211 ASN cc_start: 0.8621 (m110) cc_final: 0.8374 (m-40) REVERT: 0d 221 MET cc_start: 0.8028 (tpt) cc_final: 0.7660 (tpt) REVERT: 0d 222 MET cc_start: 0.8193 (mmp) cc_final: 0.7687 (mmp) REVERT: 0d 250 ILE cc_start: 0.8229 (mm) cc_final: 0.8004 (mt) REVERT: 0d 262 GLU cc_start: 0.8058 (mt-10) cc_final: 0.7590 (mm-30) REVERT: 0d 266 GLU cc_start: 0.8896 (mm-30) cc_final: 0.8645 (mm-30) REVERT: 0e 16 GLN cc_start: 0.8338 (mm-40) cc_final: 0.7915 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8983 (m100) cc_final: 0.8202 (m100) REVERT: 0e 25 ILE cc_start: 0.8488 (mt) cc_final: 0.8002 (mm) REVERT: 0e 29 ASN cc_start: 0.8830 (m-40) cc_final: 0.8615 (m-40) REVERT: 0e 41 TRP cc_start: 0.8275 (m100) cc_final: 0.7655 (m100) REVERT: 0e 52 PHE cc_start: 0.8116 (t80) cc_final: 0.7640 (t80) REVERT: 0e 65 PHE cc_start: 0.7808 (t80) cc_final: 0.7597 (t80) REVERT: 0e 137 PHE cc_start: 0.8343 (m-80) cc_final: 0.8003 (m-10) REVERT: 0e 145 LYS cc_start: 0.8941 (ttmm) cc_final: 0.8173 (ttmm) REVERT: 0e 147 ILE cc_start: 0.8962 (mt) cc_final: 0.8605 (mt) REVERT: 0e 148 ILE cc_start: 0.9024 (mt) cc_final: 0.8739 (mt) REVERT: 0e 151 ASN cc_start: 0.8480 (m110) cc_final: 0.8071 (t0) REVERT: 0e 200 LYS cc_start: 0.9111 (tppp) cc_final: 0.8773 (tppp) REVERT: 0e 205 TYR cc_start: 0.6741 (t80) cc_final: 0.6186 (t80) REVERT: 0e 213 GLN cc_start: 0.8677 (tp40) cc_final: 0.8363 (tp40) REVERT: 0e 221 MET cc_start: 0.8102 (tpt) cc_final: 0.7545 (tpt) REVERT: 0e 222 MET cc_start: 0.7937 (mmp) cc_final: 0.7653 (mmp) REVERT: 0e 248 GLU cc_start: 0.7614 (tp30) cc_final: 0.7076 (tp30) REVERT: 0e 262 GLU cc_start: 0.7969 (mt-10) cc_final: 0.6952 (mm-30) REVERT: 0e 266 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8255 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8466 (mm-40) cc_final: 0.7746 (mm-40) REVERT: 0f 22 ARG cc_start: 0.8848 (tpp-160) cc_final: 0.8496 (tpp80) REVERT: 0f 30 TYR cc_start: 0.8667 (t80) cc_final: 0.8022 (t80) REVERT: 0f 37 GLN cc_start: 0.6895 (tm-30) cc_final: 0.6442 (tm-30) REVERT: 0f 49 ASN cc_start: 0.7911 (t0) cc_final: 0.7558 (t0) REVERT: 0f 52 PHE cc_start: 0.8036 (t80) cc_final: 0.7525 (t80) REVERT: 0f 102 LYS cc_start: 0.6690 (mmmm) cc_final: 0.6273 (mmtt) REVERT: 0f 117 MET cc_start: 0.7078 (mtp) cc_final: 0.6156 (ptp) REVERT: 0f 145 LYS cc_start: 0.8908 (ttmm) cc_final: 0.8504 (ttmm) REVERT: 0f 151 ASN cc_start: 0.8510 (t0) cc_final: 0.8130 (t0) REVERT: 0f 200 LYS cc_start: 0.9109 (tppp) cc_final: 0.8721 (tppp) REVERT: 0f 205 TYR cc_start: 0.7120 (t80) cc_final: 0.6588 (t80) REVERT: 0f 207 VAL cc_start: 0.8716 (t) cc_final: 0.8391 (t) REVERT: 0f 213 GLN cc_start: 0.8628 (tp40) cc_final: 0.8310 (tp40) REVERT: 0f 222 MET cc_start: 0.8144 (mmp) cc_final: 0.7632 (mmp) REVERT: 0f 262 GLU cc_start: 0.8033 (mt-10) cc_final: 0.7684 (mm-30) REVERT: 0f 266 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8513 (pp20) REVERT: 0g 16 GLN cc_start: 0.8416 (mm-40) cc_final: 0.7597 (mm-40) REVERT: 0g 23 TRP cc_start: 0.9190 (t-100) cc_final: 0.8535 (t-100) REVERT: 0g 33 SER cc_start: 0.8906 (m) cc_final: 0.8658 (p) REVERT: 0g 40 GLU cc_start: 0.7982 (tp30) cc_final: 0.7778 (tp30) REVERT: 0g 42 GLU cc_start: 0.7353 (tm-30) cc_final: 0.7085 (pp20) REVERT: 0g 52 PHE cc_start: 0.8215 (t80) cc_final: 0.7745 (t80) REVERT: 0g 112 MET cc_start: 0.7170 (mmm) cc_final: 0.6813 (ptp) REVERT: 0g 117 MET cc_start: 0.7434 (mtp) cc_final: 0.6184 (mtp) REVERT: 0g 145 LYS cc_start: 0.9019 (ttmm) cc_final: 0.8441 (ttmm) REVERT: 0g 151 ASN cc_start: 0.8435 (m-40) cc_final: 0.8012 (t0) REVERT: 0g 162 ARG cc_start: 0.7674 (mtm-85) cc_final: 0.7291 (mtm-85) REVERT: 0g 200 LYS cc_start: 0.9072 (tppp) cc_final: 0.8740 (tppp) REVERT: 0g 205 TYR cc_start: 0.6994 (t80) cc_final: 0.6218 (t80) REVERT: 0g 207 VAL cc_start: 0.8998 (t) cc_final: 0.8736 (t) REVERT: 0g 220 GLU cc_start: 0.8635 (tt0) cc_final: 0.8259 (tt0) REVERT: 0g 256 VAL cc_start: 0.8963 (p) cc_final: 0.8742 (m) REVERT: 0g 262 GLU cc_start: 0.8066 (mt-10) cc_final: 0.7645 (mm-30) REVERT: 0g 266 GLU cc_start: 0.8904 (mm-30) cc_final: 0.8497 (mm-30) REVERT: 0g 267 LYS cc_start: 0.9279 (mttm) cc_final: 0.8691 (tppt) REVERT: 0h 16 GLN cc_start: 0.8358 (mm-40) cc_final: 0.7948 (mm-40) REVERT: 0h 18 GLN cc_start: 0.8894 (tm-30) cc_final: 0.8652 (tm-30) REVERT: 0h 23 TRP cc_start: 0.9043 (m100) cc_final: 0.8105 (m100) REVERT: 0h 25 ILE cc_start: 0.8488 (mt) cc_final: 0.7994 (mm) REVERT: 0h 29 ASN cc_start: 0.8923 (m-40) cc_final: 0.8374 (m-40) REVERT: 0h 30 TYR cc_start: 0.8468 (t80) cc_final: 0.8149 (t80) REVERT: 0h 37 GLN cc_start: 0.6719 (tt0) cc_final: 0.6241 (tt0) REVERT: 0h 39 PHE cc_start: 0.5560 (m-10) cc_final: 0.5238 (m-10) REVERT: 0h 41 TRP cc_start: 0.8256 (m100) cc_final: 0.7842 (m100) REVERT: 0h 52 PHE cc_start: 0.8277 (t80) cc_final: 0.7716 (t80) REVERT: 0h 56 SER cc_start: 0.8985 (m) cc_final: 0.8656 (p) REVERT: 0h 60 PHE cc_start: 0.8140 (m-10) cc_final: 0.7781 (m-80) REVERT: 0h 65 PHE cc_start: 0.8219 (t80) cc_final: 0.7972 (t80) REVERT: 0h 73 TYR cc_start: 0.7914 (m-10) cc_final: 0.7675 (m-10) REVERT: 0h 117 MET cc_start: 0.7464 (mtp) cc_final: 0.7026 (mtp) REVERT: 0h 137 PHE cc_start: 0.8255 (m-80) cc_final: 0.7786 (m-10) REVERT: 0h 145 LYS cc_start: 0.8878 (ttmm) cc_final: 0.8146 (ttmm) REVERT: 0h 147 ILE cc_start: 0.9043 (mt) cc_final: 0.8788 (mt) REVERT: 0h 148 ILE cc_start: 0.8984 (mt) cc_final: 0.8677 (mt) REVERT: 0h 151 ASN cc_start: 0.8539 (m110) cc_final: 0.7993 (t0) REVERT: 0h 205 TYR cc_start: 0.7014 (t80) cc_final: 0.6544 (t80) REVERT: 0h 213 GLN cc_start: 0.8614 (tp40) cc_final: 0.8313 (tp40) REVERT: 0h 218 TRP cc_start: 0.8853 (OUTLIER) cc_final: 0.7622 (t60) REVERT: 0h 221 MET cc_start: 0.8070 (OUTLIER) cc_final: 0.7662 (tpt) REVERT: 0h 222 MET cc_start: 0.8115 (mmp) cc_final: 0.7697 (mmp) REVERT: 0h 248 GLU cc_start: 0.8027 (tp30) cc_final: 0.7702 (tp30) REVERT: 0h 262 GLU cc_start: 0.7986 (mt-10) cc_final: 0.7014 (mm-30) REVERT: 0h 266 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8040 (mm-30) REVERT: 0h 267 LYS cc_start: 0.9249 (mttm) cc_final: 0.8798 (tptt) REVERT: 0h 281 ARG cc_start: 0.6822 (ttm170) cc_final: 0.6504 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8425 (mm-40) cc_final: 0.7667 (mm-40) REVERT: 0i 22 ARG cc_start: 0.8893 (tpp-160) cc_final: 0.8616 (tpp80) REVERT: 0i 23 TRP cc_start: 0.9015 (t-100) cc_final: 0.8104 (t-100) REVERT: 0i 25 ILE cc_start: 0.8636 (mt) cc_final: 0.7993 (mm) REVERT: 0i 29 ASN cc_start: 0.8801 (m-40) cc_final: 0.8489 (m110) REVERT: 0i 30 TYR cc_start: 0.8755 (t80) cc_final: 0.8069 (t80) REVERT: 0i 37 GLN cc_start: 0.6907 (tm-30) cc_final: 0.6290 (tm-30) REVERT: 0i 49 ASN cc_start: 0.7986 (t0) cc_final: 0.7586 (t0) REVERT: 0i 52 PHE cc_start: 0.8148 (t80) cc_final: 0.7628 (t80) REVERT: 0i 102 LYS cc_start: 0.7544 (mmmt) cc_final: 0.7151 (mmtm) REVERT: 0i 137 PHE cc_start: 0.8594 (m-80) cc_final: 0.8267 (m-10) REVERT: 0i 144 LEU cc_start: 0.9185 (mt) cc_final: 0.8926 (mt) REVERT: 0i 145 LYS cc_start: 0.8943 (ttmm) cc_final: 0.8251 (ttmm) REVERT: 0i 147 ILE cc_start: 0.9155 (mt) cc_final: 0.8904 (mt) REVERT: 0i 148 ILE cc_start: 0.8975 (mt) cc_final: 0.8754 (mt) REVERT: 0i 151 ASN cc_start: 0.8402 (m110) cc_final: 0.8106 (t0) REVERT: 0i 162 ARG cc_start: 0.7646 (mtm-85) cc_final: 0.7285 (mtm-85) REVERT: 0i 207 VAL cc_start: 0.8517 (t) cc_final: 0.8156 (t) REVERT: 0i 222 MET cc_start: 0.8238 (mmp) cc_final: 0.7697 (mmp) REVERT: 0i 249 GLN cc_start: 0.8785 (tp-100) cc_final: 0.8520 (tp40) REVERT: 0i 262 GLU cc_start: 0.7979 (mt-10) cc_final: 0.7421 (mm-30) REVERT: 0i 266 GLU cc_start: 0.8919 (mm-30) cc_final: 0.8455 (mm-30) REVERT: 0j 16 GLN cc_start: 0.8425 (mm-40) cc_final: 0.7703 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8846 (tpp-160) cc_final: 0.8159 (tpp80) REVERT: 0j 23 TRP cc_start: 0.8967 (t-100) cc_final: 0.7793 (t-100) REVERT: 0j 25 ILE cc_start: 0.8607 (mt) cc_final: 0.8011 (tp) REVERT: 0j 29 ASN cc_start: 0.8758 (m-40) cc_final: 0.8467 (m110) REVERT: 0j 30 TYR cc_start: 0.8682 (t80) cc_final: 0.8053 (t80) REVERT: 0j 47 THR cc_start: 0.5673 (p) cc_final: 0.5005 (t) REVERT: 0j 52 PHE cc_start: 0.8009 (t80) cc_final: 0.7568 (t80) REVERT: 0j 104 PHE cc_start: 0.6266 (m-80) cc_final: 0.5873 (m-80) REVERT: 0j 115 GLU cc_start: 0.8569 (tp30) cc_final: 0.8311 (mm-30) REVERT: 0j 145 LYS cc_start: 0.8890 (ttmm) cc_final: 0.8033 (ttmm) REVERT: 0j 152 GLN cc_start: 0.8286 (tp40) cc_final: 0.7914 (tp40) REVERT: 0j 172 LYS cc_start: 0.6270 (tptt) cc_final: 0.5764 (tmtt) REVERT: 0j 176 ASN cc_start: 0.7923 (t0) cc_final: 0.7646 (t0) REVERT: 0j 213 GLN cc_start: 0.8682 (tp40) cc_final: 0.8305 (tp40) REVERT: 0j 221 MET cc_start: 0.8181 (tpt) cc_final: 0.7710 (tpt) REVERT: 0j 262 GLU cc_start: 0.8046 (mt-10) cc_final: 0.7639 (mm-30) REVERT: 0j 266 GLU cc_start: 0.8915 (mm-30) cc_final: 0.8529 (pp20) REVERT: 0k 16 GLN cc_start: 0.8371 (mm-40) cc_final: 0.8010 (mm-40) REVERT: 0k 25 ILE cc_start: 0.8541 (mt) cc_final: 0.8047 (mm) REVERT: 0k 29 ASN cc_start: 0.8859 (m-40) cc_final: 0.8488 (m-40) REVERT: 0k 30 TYR cc_start: 0.8494 (t80) cc_final: 0.8069 (t80) REVERT: 0k 41 TRP cc_start: 0.8284 (m100) cc_final: 0.7900 (m100) REVERT: 0k 42 GLU cc_start: 0.7875 (tm-30) cc_final: 0.7637 (tm-30) REVERT: 0k 52 PHE cc_start: 0.8104 (t80) cc_final: 0.7488 (t80) REVERT: 0k 65 PHE cc_start: 0.7927 (t80) cc_final: 0.7580 (t80) REVERT: 0k 73 TYR cc_start: 0.7885 (m-80) cc_final: 0.7611 (m-10) REVERT: 0k 112 MET cc_start: 0.6989 (mmm) cc_final: 0.6567 (ptp) REVERT: 0k 117 MET cc_start: 0.7548 (mtm) cc_final: 0.7022 (mtm) REVERT: 0k 145 LYS cc_start: 0.8900 (ttmm) cc_final: 0.8529 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8583 (m110) cc_final: 0.7937 (t0) REVERT: 0k 200 LYS cc_start: 0.9135 (tppp) cc_final: 0.8855 (tppp) REVERT: 0k 205 TYR cc_start: 0.6949 (t80) cc_final: 0.6166 (t80) REVERT: 0k 262 GLU cc_start: 0.7942 (mt-10) cc_final: 0.7108 (mm-30) REVERT: 0k 266 GLU cc_start: 0.8911 (mm-30) cc_final: 0.8207 (mm-30) REVERT: 0l 16 GLN cc_start: 0.8271 (mm-40) cc_final: 0.7700 (mm-40) REVERT: 0l 33 SER cc_start: 0.8945 (m) cc_final: 0.8712 (p) REVERT: 0l 47 THR cc_start: 0.5058 (p) cc_final: 0.4397 (t) REVERT: 0l 52 PHE cc_start: 0.8245 (t80) cc_final: 0.7789 (t80) REVERT: 0l 145 LYS cc_start: 0.9036 (ttmm) cc_final: 0.8464 (ttmm) REVERT: 0l 147 ILE cc_start: 0.9040 (mt) cc_final: 0.8832 (mt) REVERT: 0l 151 ASN cc_start: 0.8461 (m-40) cc_final: 0.8012 (t0) REVERT: 0l 181 ASN cc_start: 0.7944 (m-40) cc_final: 0.7436 (m-40) REVERT: 0l 205 TYR cc_start: 0.7438 (t80) cc_final: 0.5985 (t80) REVERT: 0l 208 ASP cc_start: 0.8504 (p0) cc_final: 0.6880 (p0) REVERT: 0l 209 LYS cc_start: 0.9027 (mtmt) cc_final: 0.8593 (mtmt) REVERT: 0l 221 MET cc_start: 0.8146 (tpt) cc_final: 0.7737 (tpt) REVERT: 0l 222 MET cc_start: 0.7892 (mmp) cc_final: 0.7621 (mmp) REVERT: 0l 262 GLU cc_start: 0.8161 (mt-10) cc_final: 0.7659 (mm-30) REVERT: 0l 266 GLU cc_start: 0.8899 (mm-30) cc_final: 0.8542 (mm-30) outliers start: 159 outliers final: 121 residues processed: 1460 average time/residue: 0.3888 time to fit residues: 873.3039 Evaluate side-chains 1509 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 1381 time to evaluate : 2.884 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 65 PHE Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 103 GLU Chi-restraints excluded: chain 0a residue 117 MET Chi-restraints excluded: chain 0a residue 119 VAL Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 174 VAL Chi-restraints excluded: chain 0a residue 181 ASN Chi-restraints excluded: chain 0a residue 205 TYR Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 22 ARG Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 117 MET Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 181 ASN Chi-restraints excluded: chain 0b residue 198 VAL Chi-restraints excluded: chain 0b residue 218 TRP Chi-restraints excluded: chain 0b residue 219 ASN Chi-restraints excluded: chain 0b residue 222 MET Chi-restraints excluded: chain 0b residue 225 LEU Chi-restraints excluded: chain 0b residue 227 ILE Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 219 ASN Chi-restraints excluded: chain 0c residue 222 MET Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 14 GLU Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 91 THR Chi-restraints excluded: chain 0d residue 103 GLU Chi-restraints excluded: chain 0d residue 115 GLU Chi-restraints excluded: chain 0d residue 117 MET Chi-restraints excluded: chain 0d residue 119 VAL Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 196 ILE Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 201 THR Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0e residue 27 TYR Chi-restraints excluded: chain 0e residue 33 SER Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 103 GLU Chi-restraints excluded: chain 0e residue 106 LEU Chi-restraints excluded: chain 0e residue 126 MET Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 160 LEU Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0e residue 258 LEU Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 27 TYR Chi-restraints excluded: chain 0f residue 92 VAL Chi-restraints excluded: chain 0f residue 119 VAL Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0f residue 218 TRP Chi-restraints excluded: chain 0f residue 219 ASN Chi-restraints excluded: chain 0f residue 225 LEU Chi-restraints excluded: chain 0f residue 227 ILE Chi-restraints excluded: chain 0f residue 249 GLN Chi-restraints excluded: chain 0g residue 81 SER Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 119 VAL Chi-restraints excluded: chain 0g residue 126 MET Chi-restraints excluded: chain 0g residue 201 THR Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 217 VAL Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 249 GLN Chi-restraints excluded: chain 0h residue 27 TYR Chi-restraints excluded: chain 0h residue 81 SER Chi-restraints excluded: chain 0h residue 119 VAL Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 181 ASN Chi-restraints excluded: chain 0h residue 198 VAL Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 221 MET Chi-restraints excluded: chain 0h residue 225 LEU Chi-restraints excluded: chain 0h residue 258 LEU Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 33 SER Chi-restraints excluded: chain 0i residue 70 VAL Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 198 VAL Chi-restraints excluded: chain 0i residue 219 ASN Chi-restraints excluded: chain 0i residue 225 LEU Chi-restraints excluded: chain 0j residue 19 LYS Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 119 VAL Chi-restraints excluded: chain 0j residue 126 MET Chi-restraints excluded: chain 0j residue 159 VAL Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 219 ASN Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 107 TYR Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 144 LEU Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 202 ASP Chi-restraints excluded: chain 0k residue 225 LEU Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0l residue 27 TYR Chi-restraints excluded: chain 0l residue 77 ASN Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 119 VAL Chi-restraints excluded: chain 0l residue 152 GLN Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 219 ASN Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 109 optimal weight: 0.0770 chunk 292 optimal weight: 1.9990 chunk 64 optimal weight: 0.9980 chunk 190 optimal weight: 0.1980 chunk 80 optimal weight: 0.6980 chunk 325 optimal weight: 0.7980 chunk 269 optimal weight: 0.9990 chunk 150 optimal weight: 0.4980 chunk 27 optimal weight: 0.4980 chunk 107 optimal weight: 0.9990 chunk 170 optimal weight: 1.9990 overall best weight: 0.3938 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 151 ASN 0f 249 GLN 0f 269 ASN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 77 ASN ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 269 ASN ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 151 ASN 0l 152 GLN ** 0l 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6391 moved from start: 0.8225 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.068 27456 Z= 0.235 Angle : 0.680 9.147 37236 Z= 0.357 Chirality : 0.047 0.224 4032 Planarity : 0.004 0.044 4896 Dihedral : 5.374 27.911 3660 Min Nonbonded Distance : 2.042 Molprobity Statistics. All-atom Clashscore : 22.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 5.18 % Allowed : 27.77 % Favored : 67.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.47 (0.15), residues: 3312 helix: 0.57 (0.13), residues: 1716 sheet: -2.44 (0.30), residues: 240 loop : -0.95 (0.17), residues: 1356 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP0l 23 HIS 0.004 0.001 HIS0k 26 PHE 0.027 0.002 PHE0d 280 TYR 0.027 0.002 TYR0i 100 ARG 0.006 0.000 ARG0h 261 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1547 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 146 poor density : 1401 time to evaluate : 3.305 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: 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: 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: 0a 16 GLN cc_start: 0.8186 (mm-40) cc_final: 0.7590 (mm-40) REVERT: 0a 22 ARG cc_start: 0.8973 (tpt170) cc_final: 0.8715 (tpp-160) REVERT: 0a 30 TYR cc_start: 0.8266 (t80) cc_final: 0.7851 (t80) REVERT: 0a 33 SER cc_start: 0.8929 (m) cc_final: 0.8699 (p) REVERT: 0a 42 GLU cc_start: 0.7877 (tm-30) cc_final: 0.7655 (tm-30) REVERT: 0a 52 PHE cc_start: 0.8213 (t80) cc_final: 0.7680 (t80) REVERT: 0a 57 ILE cc_start: 0.8987 (mt) cc_final: 0.8470 (tp) REVERT: 0a 145 LYS cc_start: 0.9085 (ttmm) cc_final: 0.8549 (ttmm) REVERT: 0a 151 ASN cc_start: 0.8545 (m-40) cc_final: 0.8062 (t0) REVERT: 0a 152 GLN cc_start: 0.8390 (tp40) cc_final: 0.8091 (tp40) REVERT: 0a 177 GLN cc_start: 0.8393 (tt0) cc_final: 0.7851 (tt0) REVERT: 0a 205 TYR cc_start: 0.7245 (OUTLIER) cc_final: 0.6393 (t80) REVERT: 0a 218 TRP cc_start: 0.8957 (OUTLIER) cc_final: 0.7698 (t60) REVERT: 0a 223 THR cc_start: 0.8762 (p) cc_final: 0.8545 (t) REVERT: 0a 262 GLU cc_start: 0.8113 (mt-10) cc_final: 0.7652 (mm-30) REVERT: 0a 266 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8647 (mm-30) REVERT: 0a 282 TYR cc_start: 0.7534 (p90) cc_final: 0.6862 (p90) REVERT: 0b 16 GLN cc_start: 0.8390 (mm-40) cc_final: 0.8024 (mm-40) REVERT: 0b 22 ARG cc_start: 0.8734 (OUTLIER) cc_final: 0.8345 (tpp80) REVERT: 0b 23 TRP cc_start: 0.8957 (m100) cc_final: 0.8442 (m100) REVERT: 0b 29 ASN cc_start: 0.8727 (m-40) cc_final: 0.8483 (m110) REVERT: 0b 32 GLN cc_start: 0.8233 (pt0) cc_final: 0.7708 (pm20) REVERT: 0b 41 TRP cc_start: 0.8197 (m100) cc_final: 0.7749 (m100) REVERT: 0b 42 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7320 (pp20) REVERT: 0b 52 PHE cc_start: 0.8168 (t80) cc_final: 0.7563 (t80) REVERT: 0b 56 SER cc_start: 0.8933 (m) cc_final: 0.8448 (p) REVERT: 0b 60 PHE cc_start: 0.8190 (m-10) cc_final: 0.7849 (m-80) REVERT: 0b 77 ASN cc_start: 0.4826 (m110) cc_final: 0.4551 (m110) REVERT: 0b 145 LYS cc_start: 0.8859 (ttmm) cc_final: 0.7944 (ttmm) REVERT: 0b 205 TYR cc_start: 0.7152 (t80) cc_final: 0.6599 (t80) REVERT: 0b 213 GLN cc_start: 0.8443 (tp40) cc_final: 0.8166 (tp40) REVERT: 0b 221 MET cc_start: 0.8048 (tpt) cc_final: 0.7569 (tpt) REVERT: 0b 222 MET cc_start: 0.8135 (OUTLIER) cc_final: 0.7541 (mmp) REVERT: 0b 248 GLU cc_start: 0.7738 (tp30) cc_final: 0.7394 (tp30) REVERT: 0b 262 GLU cc_start: 0.7955 (mt-10) cc_final: 0.7101 (mm-30) REVERT: 0b 266 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8185 (mm-30) REVERT: 0b 281 ARG cc_start: 0.7277 (ttm170) cc_final: 0.6934 (ttm170) REVERT: 0c 16 GLN cc_start: 0.8390 (mm110) cc_final: 0.7687 (mm110) REVERT: 0c 22 ARG cc_start: 0.8930 (tpp-160) cc_final: 0.8636 (tpp80) REVERT: 0c 23 TRP cc_start: 0.8802 (m100) cc_final: 0.8372 (m100) REVERT: 0c 27 TYR cc_start: 0.8709 (m-80) cc_final: 0.8434 (m-80) REVERT: 0c 30 TYR cc_start: 0.8628 (t80) cc_final: 0.8159 (t80) REVERT: 0c 37 GLN cc_start: 0.6859 (tm-30) cc_final: 0.6463 (tm-30) REVERT: 0c 45 PRO cc_start: 0.6818 (Cg_exo) cc_final: 0.6511 (Cg_endo) REVERT: 0c 47 THR cc_start: 0.5479 (p) cc_final: 0.4772 (t) REVERT: 0c 52 PHE cc_start: 0.8171 (t80) cc_final: 0.7701 (t80) REVERT: 0c 73 TYR cc_start: 0.8217 (m-80) cc_final: 0.7981 (m-80) REVERT: 0c 141 LEU cc_start: 0.9066 (mt) cc_final: 0.8435 (mt) REVERT: 0c 145 LYS cc_start: 0.8878 (ttmm) cc_final: 0.8179 (ttmm) REVERT: 0c 189 GLU cc_start: 0.8217 (mt-10) cc_final: 0.7910 (mt-10) REVERT: 0c 200 LYS cc_start: 0.9115 (tppp) cc_final: 0.8824 (tppp) REVERT: 0c 213 GLN cc_start: 0.8459 (tp40) cc_final: 0.8116 (tp40) REVERT: 0c 218 TRP cc_start: 0.8803 (t-100) cc_final: 0.8366 (t-100) REVERT: 0c 261 ARG cc_start: 0.7156 (mmt-90) cc_final: 0.6865 (mmt180) REVERT: 0c 262 GLU cc_start: 0.8038 (mt-10) cc_final: 0.7607 (mm-30) REVERT: 0c 266 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8477 (pp20) REVERT: 0d 16 GLN cc_start: 0.8315 (mm-40) cc_final: 0.7745 (mm-40) REVERT: 0d 23 TRP cc_start: 0.9119 (t-100) cc_final: 0.8271 (t-100) REVERT: 0d 30 TYR cc_start: 0.8225 (t80) cc_final: 0.7788 (t80) REVERT: 0d 33 SER cc_start: 0.8899 (m) cc_final: 0.8664 (p) REVERT: 0d 42 GLU cc_start: 0.7451 (pp20) cc_final: 0.7183 (pp20) REVERT: 0d 52 PHE cc_start: 0.8210 (t80) cc_final: 0.7700 (t80) REVERT: 0d 57 ILE cc_start: 0.8954 (mt) cc_final: 0.8416 (tp) REVERT: 0d 145 LYS cc_start: 0.9126 (ttmm) cc_final: 0.8377 (ttmm) REVERT: 0d 151 ASN cc_start: 0.8390 (m-40) cc_final: 0.8171 (t0) REVERT: 0d 205 TYR cc_start: 0.7382 (t80) cc_final: 0.6094 (t80) REVERT: 0d 208 ASP cc_start: 0.8483 (p0) cc_final: 0.7126 (p0) REVERT: 0d 210 LEU cc_start: 0.9153 (mt) cc_final: 0.8815 (mt) REVERT: 0d 211 ASN cc_start: 0.8598 (m110) cc_final: 0.8315 (m-40) REVERT: 0d 221 MET cc_start: 0.8031 (tpt) cc_final: 0.7657 (tpt) REVERT: 0d 222 MET cc_start: 0.8020 (mmp) cc_final: 0.7623 (mmp) REVERT: 0d 250 ILE cc_start: 0.8430 (mm) cc_final: 0.8186 (mt) REVERT: 0d 262 GLU cc_start: 0.8069 (mt-10) cc_final: 0.7480 (mm-30) REVERT: 0d 266 GLU cc_start: 0.8894 (mm-30) cc_final: 0.8623 (mm-30) REVERT: 0d 267 LYS cc_start: 0.9131 (mttm) cc_final: 0.8606 (tppt) REVERT: 0e 16 GLN cc_start: 0.8318 (mm-40) cc_final: 0.7913 (mm-40) REVERT: 0e 23 TRP cc_start: 0.8969 (m100) cc_final: 0.8244 (m100) REVERT: 0e 25 ILE cc_start: 0.8470 (mt) cc_final: 0.7973 (mm) REVERT: 0e 29 ASN cc_start: 0.8799 (m-40) cc_final: 0.8571 (m-40) REVERT: 0e 37 GLN cc_start: 0.7736 (mm-40) cc_final: 0.7330 (mm-40) REVERT: 0e 41 TRP cc_start: 0.8215 (m100) cc_final: 0.7707 (m100) REVERT: 0e 52 PHE cc_start: 0.8159 (t80) cc_final: 0.7729 (t80) REVERT: 0e 137 PHE cc_start: 0.8420 (m-80) cc_final: 0.8113 (m-10) REVERT: 0e 145 LYS cc_start: 0.8938 (ttmm) cc_final: 0.8158 (ttmm) REVERT: 0e 147 ILE cc_start: 0.8954 (mt) cc_final: 0.8639 (mt) REVERT: 0e 148 ILE cc_start: 0.9000 (mt) cc_final: 0.8689 (mt) REVERT: 0e 151 ASN cc_start: 0.8377 (m110) cc_final: 0.7999 (t0) REVERT: 0e 205 TYR cc_start: 0.7032 (t80) cc_final: 0.6410 (t80) REVERT: 0e 213 GLN cc_start: 0.8649 (tp40) cc_final: 0.8330 (tp40) REVERT: 0e 221 MET cc_start: 0.8056 (tpt) cc_final: 0.7535 (tpt) REVERT: 0e 222 MET cc_start: 0.7996 (mmp) cc_final: 0.7656 (mmp) REVERT: 0e 248 GLU cc_start: 0.7391 (tp30) cc_final: 0.7135 (tp30) REVERT: 0e 262 GLU cc_start: 0.7960 (mt-10) cc_final: 0.6913 (mm-30) REVERT: 0e 266 GLU cc_start: 0.8913 (mm-30) cc_final: 0.8197 (mm-30) REVERT: 0e 279 LYS cc_start: 0.8290 (tmtt) cc_final: 0.8085 (tmtt) REVERT: 0f 16 GLN cc_start: 0.8496 (mm-40) cc_final: 0.7682 (mm-40) REVERT: 0f 30 TYR cc_start: 0.8628 (t80) cc_final: 0.8122 (t80) REVERT: 0f 37 GLN cc_start: 0.7097 (tm-30) cc_final: 0.6759 (tm-30) REVERT: 0f 41 TRP cc_start: 0.7996 (m100) cc_final: 0.7493 (m100) REVERT: 0f 49 ASN cc_start: 0.7951 (t0) cc_final: 0.7589 (t0) REVERT: 0f 52 PHE cc_start: 0.8006 (t80) cc_final: 0.7461 (t80) REVERT: 0f 102 LYS cc_start: 0.6524 (mmmm) cc_final: 0.5997 (mmtt) REVERT: 0f 112 MET cc_start: 0.7203 (tpt) cc_final: 0.5943 (pmm) REVERT: 0f 145 LYS cc_start: 0.8891 (ttmm) cc_final: 0.8499 (ttmm) REVERT: 0f 200 LYS cc_start: 0.9066 (tppp) cc_final: 0.8677 (tppp) REVERT: 0f 205 TYR cc_start: 0.7108 (t80) cc_final: 0.6665 (t80) REVERT: 0f 222 MET cc_start: 0.8127 (mmp) cc_final: 0.7712 (mmp) REVERT: 0f 262 GLU cc_start: 0.8050 (mt-10) cc_final: 0.7602 (mm-30) REVERT: 0f 266 GLU cc_start: 0.8920 (mm-30) cc_final: 0.8504 (pp20) REVERT: 0g 16 GLN cc_start: 0.8392 (mm-40) cc_final: 0.7650 (mm-40) REVERT: 0g 22 ARG cc_start: 0.8897 (tpp-160) cc_final: 0.8406 (ttp-170) REVERT: 0g 23 TRP cc_start: 0.9162 (t-100) cc_final: 0.8385 (t-100) REVERT: 0g 30 TYR cc_start: 0.8237 (t80) cc_final: 0.7648 (t80) REVERT: 0g 33 SER cc_start: 0.8923 (m) cc_final: 0.8694 (p) REVERT: 0g 40 GLU cc_start: 0.7949 (tp30) cc_final: 0.7706 (tp30) REVERT: 0g 42 GLU cc_start: 0.7410 (tm-30) cc_final: 0.7128 (pp20) REVERT: 0g 52 PHE cc_start: 0.8241 (t80) cc_final: 0.7773 (t80) REVERT: 0g 103 GLU cc_start: 0.7296 (OUTLIER) cc_final: 0.6980 (tt0) REVERT: 0g 117 MET cc_start: 0.7685 (mtp) cc_final: 0.7114 (mtt) REVERT: 0g 145 LYS cc_start: 0.9013 (ttmm) cc_final: 0.8394 (ttmm) REVERT: 0g 151 ASN cc_start: 0.8413 (m-40) cc_final: 0.8091 (t0) REVERT: 0g 153 ASN cc_start: 0.8352 (m-40) cc_final: 0.8144 (m-40) REVERT: 0g 162 ARG cc_start: 0.7619 (mtm-85) cc_final: 0.7211 (mtm-85) REVERT: 0g 200 LYS cc_start: 0.9013 (tppp) cc_final: 0.8713 (tppp) REVERT: 0g 205 TYR cc_start: 0.7074 (t80) cc_final: 0.6264 (t80) REVERT: 0g 248 GLU cc_start: 0.8626 (tp30) cc_final: 0.8417 (tp30) REVERT: 0g 262 GLU cc_start: 0.8026 (mt-10) cc_final: 0.7595 (mm-30) REVERT: 0g 266 GLU cc_start: 0.8862 (mm-30) cc_final: 0.8385 (mm-30) REVERT: 0h 16 GLN cc_start: 0.8287 (mm-40) cc_final: 0.7912 (mm-40) REVERT: 0h 18 GLN cc_start: 0.8897 (tm-30) cc_final: 0.8654 (tm-30) REVERT: 0h 22 ARG cc_start: 0.8919 (tpt170) cc_final: 0.8474 (tpp80) REVERT: 0h 23 TRP cc_start: 0.9093 (m100) cc_final: 0.8240 (m100) REVERT: 0h 25 ILE cc_start: 0.8470 (mt) cc_final: 0.8041 (mm) REVERT: 0h 30 TYR cc_start: 0.8466 (t80) cc_final: 0.8104 (t80) REVERT: 0h 37 GLN cc_start: 0.6611 (tt0) cc_final: 0.6254 (tt0) REVERT: 0h 39 PHE cc_start: 0.5301 (m-10) cc_final: 0.4907 (m-10) REVERT: 0h 41 TRP cc_start: 0.8267 (m100) cc_final: 0.7833 (m100) REVERT: 0h 42 GLU cc_start: 0.7793 (tm-30) cc_final: 0.7572 (pp20) REVERT: 0h 52 PHE cc_start: 0.8222 (t80) cc_final: 0.7640 (t80) REVERT: 0h 56 SER cc_start: 0.8976 (m) cc_final: 0.8624 (p) REVERT: 0h 60 PHE cc_start: 0.8144 (m-10) cc_final: 0.7774 (m-80) REVERT: 0h 65 PHE cc_start: 0.8239 (t80) cc_final: 0.7992 (t80) REVERT: 0h 134 LEU cc_start: 0.8441 (mt) cc_final: 0.8211 (mt) REVERT: 0h 137 PHE cc_start: 0.8243 (m-80) cc_final: 0.7799 (m-10) REVERT: 0h 145 LYS cc_start: 0.8884 (ttmm) cc_final: 0.8074 (ttmm) REVERT: 0h 147 ILE cc_start: 0.9037 (mt) cc_final: 0.8796 (mt) REVERT: 0h 148 ILE cc_start: 0.8931 (mt) cc_final: 0.8588 (mt) REVERT: 0h 151 ASN cc_start: 0.8483 (m110) cc_final: 0.8023 (t0) REVERT: 0h 188 HIS cc_start: 0.8233 (t-90) cc_final: 0.7267 (p-80) REVERT: 0h 205 TYR cc_start: 0.7096 (t80) cc_final: 0.6652 (t80) REVERT: 0h 213 GLN cc_start: 0.8560 (tp40) cc_final: 0.8264 (tp40) REVERT: 0h 218 TRP cc_start: 0.8846 (OUTLIER) cc_final: 0.7732 (t60) REVERT: 0h 221 MET cc_start: 0.8114 (tpt) cc_final: 0.7765 (tpt) REVERT: 0h 248 GLU cc_start: 0.8047 (tp30) cc_final: 0.7751 (tp30) REVERT: 0h 262 GLU cc_start: 0.7972 (mt-10) cc_final: 0.7012 (mm-30) REVERT: 0h 266 GLU cc_start: 0.8903 (mm-30) cc_final: 0.8233 (mm-30) REVERT: 0h 277 LYS cc_start: 0.7232 (mppt) cc_final: 0.6905 (mmtt) REVERT: 0h 281 ARG cc_start: 0.6804 (ttm170) cc_final: 0.6338 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8454 (mm-40) cc_final: 0.7639 (mm-40) REVERT: 0i 22 ARG cc_start: 0.8871 (tpp-160) cc_final: 0.8247 (tpp80) REVERT: 0i 23 TRP cc_start: 0.9014 (t-100) cc_final: 0.7906 (t-100) REVERT: 0i 25 ILE cc_start: 0.8537 (mt) cc_final: 0.7906 (mm) REVERT: 0i 29 ASN cc_start: 0.8787 (m-40) cc_final: 0.8474 (m110) REVERT: 0i 30 TYR cc_start: 0.8728 (t80) cc_final: 0.8067 (t80) REVERT: 0i 37 GLN cc_start: 0.6954 (tm-30) cc_final: 0.6472 (tm-30) REVERT: 0i 49 ASN cc_start: 0.7930 (t0) cc_final: 0.7564 (t0) REVERT: 0i 52 PHE cc_start: 0.8215 (t80) cc_final: 0.7680 (t80) REVERT: 0i 102 LYS cc_start: 0.7387 (mmmt) cc_final: 0.7006 (mmtm) REVERT: 0i 137 PHE cc_start: 0.8605 (m-80) cc_final: 0.8269 (m-10) REVERT: 0i 144 LEU cc_start: 0.9201 (mt) cc_final: 0.8909 (mt) REVERT: 0i 145 LYS cc_start: 0.8971 (ttmm) cc_final: 0.8208 (ttmm) REVERT: 0i 147 ILE cc_start: 0.9133 (mt) cc_final: 0.8882 (mt) REVERT: 0i 148 ILE cc_start: 0.8964 (mt) cc_final: 0.8698 (mt) REVERT: 0i 151 ASN cc_start: 0.8463 (m110) cc_final: 0.8133 (t0) REVERT: 0i 162 ARG cc_start: 0.7401 (mtm-85) cc_final: 0.7022 (mtm-85) REVERT: 0i 197 GLU cc_start: 0.8337 (tt0) cc_final: 0.8116 (tt0) REVERT: 0i 207 VAL cc_start: 0.8499 (t) cc_final: 0.8143 (t) REVERT: 0i 222 MET cc_start: 0.8100 (mmp) cc_final: 0.7577 (mmp) REVERT: 0i 262 GLU cc_start: 0.8024 (mt-10) cc_final: 0.7388 (mm-30) REVERT: 0i 266 GLU cc_start: 0.8931 (mm-30) cc_final: 0.8449 (mm-30) REVERT: 0j 16 GLN cc_start: 0.8434 (mm-40) cc_final: 0.7645 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8877 (tpp-160) cc_final: 0.8552 (tpp80) REVERT: 0j 25 ILE cc_start: 0.8479 (mt) cc_final: 0.7822 (mm) REVERT: 0j 29 ASN cc_start: 0.8721 (m-40) cc_final: 0.8419 (m110) REVERT: 0j 30 TYR cc_start: 0.8642 (t80) cc_final: 0.8000 (t80) REVERT: 0j 37 GLN cc_start: 0.7280 (tm-30) cc_final: 0.6832 (tm-30) REVERT: 0j 52 PHE cc_start: 0.8008 (t80) cc_final: 0.7536 (t80) REVERT: 0j 115 GLU cc_start: 0.8522 (tp30) cc_final: 0.8241 (mm-30) REVERT: 0j 145 LYS cc_start: 0.8917 (ttmm) cc_final: 0.8440 (ttmm) REVERT: 0j 152 GLN cc_start: 0.8300 (tp40) cc_final: 0.7889 (tp40) REVERT: 0j 172 LYS cc_start: 0.6270 (tptt) cc_final: 0.5774 (tmtt) REVERT: 0j 176 ASN cc_start: 0.7855 (t0) cc_final: 0.7623 (t0) REVERT: 0j 188 HIS cc_start: 0.8191 (t-90) cc_final: 0.7109 (p-80) REVERT: 0j 189 GLU cc_start: 0.7954 (mt-10) cc_final: 0.7320 (mt-10) REVERT: 0j 205 TYR cc_start: 0.7060 (t80) cc_final: 0.6631 (t80) REVERT: 0j 213 GLN cc_start: 0.8627 (tp40) cc_final: 0.8273 (tp40) REVERT: 0j 221 MET cc_start: 0.8217 (tpt) cc_final: 0.7827 (tpt) REVERT: 0j 262 GLU cc_start: 0.8037 (mt-10) cc_final: 0.7580 (mm-30) REVERT: 0j 266 GLU cc_start: 0.8934 (mm-30) cc_final: 0.8505 (pp20) REVERT: 0k 16 GLN cc_start: 0.8285 (mm-40) cc_final: 0.7993 (mm-40) REVERT: 0k 22 ARG cc_start: 0.8620 (ttm-80) cc_final: 0.8348 (tpt-90) REVERT: 0k 29 ASN cc_start: 0.8846 (m-40) cc_final: 0.8303 (m-40) REVERT: 0k 30 TYR cc_start: 0.8494 (t80) cc_final: 0.8182 (t80) REVERT: 0k 39 PHE cc_start: 0.5363 (m-10) cc_final: 0.4404 (m-10) REVERT: 0k 40 GLU cc_start: 0.8240 (tp30) cc_final: 0.7996 (tp30) REVERT: 0k 41 TRP cc_start: 0.8238 (m100) cc_final: 0.7676 (m100) REVERT: 0k 42 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7521 (pp20) REVERT: 0k 52 PHE cc_start: 0.8048 (t80) cc_final: 0.7492 (t80) REVERT: 0k 107 TYR cc_start: 0.6968 (OUTLIER) cc_final: 0.6244 (m-80) REVERT: 0k 112 MET cc_start: 0.6974 (mmm) cc_final: 0.6577 (ptp) REVERT: 0k 145 LYS cc_start: 0.8891 (ttmm) cc_final: 0.8524 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8548 (m110) cc_final: 0.7954 (t0) REVERT: 0k 188 HIS cc_start: 0.8392 (t-90) cc_final: 0.7240 (p-80) REVERT: 0k 205 TYR cc_start: 0.7001 (t80) cc_final: 0.6266 (t80) REVERT: 0k 262 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7085 (mm-30) REVERT: 0k 266 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8175 (mm-30) REVERT: 0k 281 ARG cc_start: 0.7334 (mtt90) cc_final: 0.6770 (mtt-85) REVERT: 0l 16 GLN cc_start: 0.8226 (mm-40) cc_final: 0.7671 (mm-40) REVERT: 0l 23 TRP cc_start: 0.8977 (t-100) cc_final: 0.8016 (t-100) REVERT: 0l 30 TYR cc_start: 0.8362 (t80) cc_final: 0.7867 (t80) REVERT: 0l 33 SER cc_start: 0.8937 (m) cc_final: 0.8720 (p) REVERT: 0l 52 PHE cc_start: 0.8317 (t80) cc_final: 0.7900 (t80) REVERT: 0l 145 LYS cc_start: 0.8995 (ttmm) cc_final: 0.8253 (ttmm) REVERT: 0l 151 ASN cc_start: 0.8424 (m110) cc_final: 0.7911 (t0) REVERT: 0l 181 ASN cc_start: 0.7848 (m-40) cc_final: 0.7279 (m-40) REVERT: 0l 205 TYR cc_start: 0.7384 (t80) cc_final: 0.6004 (t80) REVERT: 0l 208 ASP cc_start: 0.8448 (p0) cc_final: 0.6920 (p0) REVERT: 0l 209 LYS cc_start: 0.9070 (mtmt) cc_final: 0.8671 (mtmt) REVERT: 0l 221 MET cc_start: 0.8174 (tpt) cc_final: 0.7648 (tpt) REVERT: 0l 222 MET cc_start: 0.7913 (mmp) cc_final: 0.7586 (mmp) REVERT: 0l 248 GLU cc_start: 0.6927 (tp30) cc_final: 0.6301 (tp30) REVERT: 0l 262 GLU cc_start: 0.8166 (mt-10) cc_final: 0.7611 (mm-30) REVERT: 0l 266 GLU cc_start: 0.8926 (mm-30) cc_final: 0.8518 (mm-30) REVERT: 0l 281 ARG cc_start: 0.7137 (mtt90) cc_final: 0.6275 (mtt-85) REVERT: 0l 282 TYR cc_start: 0.7549 (p90) cc_final: 0.7097 (p90) outliers start: 146 outliers final: 107 residues processed: 1445 average time/residue: 0.4185 time to fit residues: 949.1971 Evaluate side-chains 1485 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 114 poor density : 1371 time to evaluate : 3.412 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 27 TYR Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 119 VAL Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 181 ASN Chi-restraints excluded: chain 0a residue 205 TYR Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 22 ARG Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 117 MET Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 181 ASN Chi-restraints excluded: chain 0b residue 202 ASP Chi-restraints excluded: chain 0b residue 218 TRP Chi-restraints excluded: chain 0b residue 219 ASN Chi-restraints excluded: chain 0b residue 222 MET Chi-restraints excluded: chain 0b residue 225 LEU Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 59 GLN Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 219 ASN Chi-restraints excluded: chain 0c residue 222 MET Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 14 GLU Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 103 GLU Chi-restraints excluded: chain 0d residue 115 GLU Chi-restraints excluded: chain 0d residue 119 VAL Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 201 THR Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 258 LEU Chi-restraints excluded: chain 0e residue 27 TYR Chi-restraints excluded: chain 0e residue 33 SER Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 103 GLU Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 160 LEU Chi-restraints excluded: chain 0e residue 202 ASP Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 33 SER Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 152 GLN Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 194 ASP Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0f residue 202 ASP Chi-restraints excluded: chain 0f residue 218 TRP Chi-restraints excluded: chain 0f residue 225 LEU Chi-restraints excluded: chain 0f residue 227 ILE Chi-restraints excluded: chain 0f residue 249 GLN Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 81 SER Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 119 VAL Chi-restraints excluded: chain 0g residue 201 THR Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 249 GLN Chi-restraints excluded: chain 0g residue 256 VAL Chi-restraints excluded: chain 0h residue 27 TYR Chi-restraints excluded: chain 0h residue 81 SER Chi-restraints excluded: chain 0h residue 119 VAL Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 198 VAL Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 225 LEU Chi-restraints excluded: chain 0h residue 258 LEU Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 103 GLU Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 170 SER Chi-restraints excluded: chain 0i residue 219 ASN Chi-restraints excluded: chain 0i residue 225 LEU Chi-restraints excluded: chain 0j residue 27 TYR Chi-restraints excluded: chain 0j residue 119 VAL Chi-restraints excluded: chain 0j residue 126 MET Chi-restraints excluded: chain 0j residue 159 VAL Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 219 ASN Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 107 TYR Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 202 ASP Chi-restraints excluded: chain 0k residue 225 LEU Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0l residue 70 VAL Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 119 VAL Chi-restraints excluded: chain 0l residue 152 GLN Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 219 ASN Chi-restraints excluded: chain 0l residue 225 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 313 optimal weight: 0.1980 chunk 36 optimal weight: 0.7980 chunk 185 optimal weight: 0.9990 chunk 237 optimal weight: 0.5980 chunk 183 optimal weight: 0.9980 chunk 273 optimal weight: 0.5980 chunk 181 optimal weight: 0.9980 chunk 323 optimal weight: 0.7980 chunk 202 optimal weight: 0.0030 chunk 197 optimal weight: 0.7980 chunk 149 optimal weight: 0.0980 overall best weight: 0.2990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 153 ASN ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN 0c 211 ASN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0e 21 ASN ** 0e 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 249 GLN 0f 269 ASN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 21 ASN ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 21 ASN ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0j 269 ASN ** 0k 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6365 moved from start: 0.8384 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 27456 Z= 0.214 Angle : 0.681 12.140 37236 Z= 0.355 Chirality : 0.047 0.240 4032 Planarity : 0.003 0.034 4896 Dihedral : 5.219 25.218 3660 Min Nonbonded Distance : 2.059 Molprobity Statistics. All-atom Clashscore : 21.19 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.77 % Favored : 96.23 % Rotamer: Outliers : 4.89 % Allowed : 27.91 % Favored : 67.20 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.15), residues: 3312 helix: 0.78 (0.13), residues: 1716 sheet: -2.60 (0.29), residues: 252 loop : -0.72 (0.18), residues: 1344 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP0d 218 HIS 0.004 0.001 HIS0b 26 PHE 0.027 0.002 PHE0h 280 TYR 0.019 0.002 TYR0i 100 ARG 0.014 0.000 ARG0g 261 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1537 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 138 poor density : 1399 time to evaluate : 3.058 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: 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: 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: symmetry clash REVERT: 0a 16 GLN cc_start: 0.8165 (mm-40) cc_final: 0.7568 (mm-40) REVERT: 0a 22 ARG cc_start: 0.8978 (tpt170) cc_final: 0.8727 (tpp-160) REVERT: 0a 30 TYR cc_start: 0.8267 (t80) cc_final: 0.7890 (t80) REVERT: 0a 33 SER cc_start: 0.8940 (m) cc_final: 0.8711 (p) REVERT: 0a 52 PHE cc_start: 0.8184 (t80) cc_final: 0.7666 (t80) REVERT: 0a 57 ILE cc_start: 0.9015 (mt) cc_final: 0.8508 (tp) REVERT: 0a 145 LYS cc_start: 0.9012 (ttmm) cc_final: 0.8511 (ttmm) REVERT: 0a 151 ASN cc_start: 0.8544 (m-40) cc_final: 0.7986 (t0) REVERT: 0a 152 GLN cc_start: 0.8356 (tp40) cc_final: 0.8030 (tp40) REVERT: 0a 188 HIS cc_start: 0.8146 (t-90) cc_final: 0.7096 (p-80) REVERT: 0a 189 GLU cc_start: 0.7485 (mt-10) cc_final: 0.7136 (mt-10) REVERT: 0a 205 TYR cc_start: 0.7328 (OUTLIER) cc_final: 0.6553 (t80) REVERT: 0a 222 MET cc_start: 0.7934 (mmp) cc_final: 0.7622 (mmp) REVERT: 0a 262 GLU cc_start: 0.8146 (mt-10) cc_final: 0.7644 (mm-30) REVERT: 0a 266 GLU cc_start: 0.8872 (mm-30) cc_final: 0.8539 (mm-30) REVERT: 0b 16 GLN cc_start: 0.8373 (mm-40) cc_final: 0.7891 (mm-40) REVERT: 0b 22 ARG cc_start: 0.8741 (OUTLIER) cc_final: 0.8349 (tpp80) REVERT: 0b 25 ILE cc_start: 0.8435 (mt) cc_final: 0.7946 (mm) REVERT: 0b 29 ASN cc_start: 0.8742 (m-40) cc_final: 0.8443 (m-40) REVERT: 0b 30 TYR cc_start: 0.8461 (t80) cc_final: 0.7929 (t80) REVERT: 0b 32 GLN cc_start: 0.8204 (pt0) cc_final: 0.7693 (pm20) REVERT: 0b 41 TRP cc_start: 0.8178 (m100) cc_final: 0.7688 (m100) REVERT: 0b 42 GLU cc_start: 0.7885 (tm-30) cc_final: 0.7299 (pp20) REVERT: 0b 52 PHE cc_start: 0.8163 (t80) cc_final: 0.7605 (t80) REVERT: 0b 56 SER cc_start: 0.8898 (m) cc_final: 0.8519 (p) REVERT: 0b 145 LYS cc_start: 0.8856 (ttmm) cc_final: 0.8201 (ttmm) REVERT: 0b 205 TYR cc_start: 0.7251 (t80) cc_final: 0.6640 (t80) REVERT: 0b 213 GLN cc_start: 0.8399 (tp40) cc_final: 0.8081 (tp40) REVERT: 0b 221 MET cc_start: 0.8083 (tpt) cc_final: 0.7607 (tpt) REVERT: 0b 222 MET cc_start: 0.8164 (OUTLIER) cc_final: 0.7456 (mmp) REVERT: 0b 262 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7102 (mm-30) REVERT: 0b 266 GLU cc_start: 0.8831 (mm-30) cc_final: 0.8198 (mm-30) REVERT: 0b 277 LYS cc_start: 0.7324 (OUTLIER) cc_final: 0.6881 (mppt) REVERT: 0b 278 VAL cc_start: 0.8960 (p) cc_final: 0.7961 (p) REVERT: 0b 281 ARG cc_start: 0.7254 (ttm170) cc_final: 0.6900 (ttm170) REVERT: 0c 16 GLN cc_start: 0.8394 (mm110) cc_final: 0.7678 (mm110) REVERT: 0c 22 ARG cc_start: 0.8894 (tpp-160) cc_final: 0.8583 (tpp80) REVERT: 0c 23 TRP cc_start: 0.8774 (m100) cc_final: 0.8401 (m100) REVERT: 0c 27 TYR cc_start: 0.8614 (m-80) cc_final: 0.8280 (m-80) REVERT: 0c 30 TYR cc_start: 0.8631 (t80) cc_final: 0.8159 (t80) REVERT: 0c 41 TRP cc_start: 0.8057 (m100) cc_final: 0.7523 (m100) REVERT: 0c 45 PRO cc_start: 0.6829 (Cg_exo) cc_final: 0.6520 (Cg_endo) REVERT: 0c 47 THR cc_start: 0.5526 (p) cc_final: 0.4814 (t) REVERT: 0c 52 PHE cc_start: 0.8189 (t80) cc_final: 0.7681 (t80) REVERT: 0c 141 LEU cc_start: 0.9036 (mt) cc_final: 0.8359 (mt) REVERT: 0c 145 LYS cc_start: 0.8872 (ttmm) cc_final: 0.8174 (ttmm) REVERT: 0c 152 GLN cc_start: 0.8366 (tp-100) cc_final: 0.7750 (tp-100) REVERT: 0c 200 LYS cc_start: 0.9083 (tppp) cc_final: 0.8756 (tppp) REVERT: 0c 205 TYR cc_start: 0.7065 (t80) cc_final: 0.6295 (t80) REVERT: 0c 213 GLN cc_start: 0.8382 (tp40) cc_final: 0.8074 (tp40) REVERT: 0c 218 TRP cc_start: 0.8810 (t-100) cc_final: 0.8328 (t-100) REVERT: 0c 248 GLU cc_start: 0.8143 (tt0) cc_final: 0.7583 (tt0) REVERT: 0c 262 GLU cc_start: 0.8083 (mt-10) cc_final: 0.7647 (mm-30) REVERT: 0c 266 GLU cc_start: 0.8893 (mm-30) cc_final: 0.8385 (pp20) REVERT: 0c 280 PHE cc_start: 0.7594 (m-80) cc_final: 0.6777 (m-80) REVERT: 0d 16 GLN cc_start: 0.8331 (mm-40) cc_final: 0.7749 (mm-40) REVERT: 0d 22 ARG cc_start: 0.8740 (tpp-160) cc_final: 0.8268 (ttp-170) REVERT: 0d 23 TRP cc_start: 0.9095 (t-100) cc_final: 0.8182 (t-100) REVERT: 0d 30 TYR cc_start: 0.8206 (t80) cc_final: 0.7915 (t80) REVERT: 0d 33 SER cc_start: 0.8903 (m) cc_final: 0.8687 (p) REVERT: 0d 42 GLU cc_start: 0.7146 (pp20) cc_final: 0.6910 (pp20) REVERT: 0d 52 PHE cc_start: 0.8171 (t80) cc_final: 0.7680 (t80) REVERT: 0d 57 ILE cc_start: 0.8960 (mt) cc_final: 0.8423 (tp) REVERT: 0d 67 LYS cc_start: 0.9322 (ttmm) cc_final: 0.9117 (ttpp) REVERT: 0d 73 TYR cc_start: 0.6569 (OUTLIER) cc_final: 0.4684 (t80) REVERT: 0d 145 LYS cc_start: 0.9118 (ttmm) cc_final: 0.8352 (ttmm) REVERT: 0d 151 ASN cc_start: 0.8424 (m-40) cc_final: 0.8145 (t0) REVERT: 0d 205 TYR cc_start: 0.7364 (t80) cc_final: 0.6102 (t80) REVERT: 0d 208 ASP cc_start: 0.8494 (p0) cc_final: 0.7100 (p0) REVERT: 0d 210 LEU cc_start: 0.9149 (mt) cc_final: 0.8818 (mt) REVERT: 0d 221 MET cc_start: 0.8054 (tpt) cc_final: 0.7691 (tpt) REVERT: 0d 222 MET cc_start: 0.8067 (mmp) cc_final: 0.7635 (mmp) REVERT: 0d 250 ILE cc_start: 0.8198 (mm) cc_final: 0.7937 (mt) REVERT: 0d 262 GLU cc_start: 0.8048 (mt-10) cc_final: 0.7476 (mm-30) REVERT: 0d 266 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8570 (mm-30) REVERT: 0d 267 LYS cc_start: 0.9071 (mttm) cc_final: 0.8539 (tppt) REVERT: 0e 16 GLN cc_start: 0.8314 (mm-40) cc_final: 0.7897 (mm-40) REVERT: 0e 22 ARG cc_start: 0.8872 (tpt170) cc_final: 0.8488 (tpp80) REVERT: 0e 23 TRP cc_start: 0.8959 (m100) cc_final: 0.8244 (m100) REVERT: 0e 25 ILE cc_start: 0.8450 (mt) cc_final: 0.7963 (mm) REVERT: 0e 29 ASN cc_start: 0.8805 (m-40) cc_final: 0.8585 (m-40) REVERT: 0e 37 GLN cc_start: 0.7826 (mm-40) cc_final: 0.7438 (mm-40) REVERT: 0e 41 TRP cc_start: 0.8186 (m100) cc_final: 0.7678 (m100) REVERT: 0e 52 PHE cc_start: 0.8143 (t80) cc_final: 0.7714 (t80) REVERT: 0e 137 PHE cc_start: 0.8403 (m-80) cc_final: 0.8058 (m-10) REVERT: 0e 145 LYS cc_start: 0.8919 (ttmm) cc_final: 0.8194 (ttmm) REVERT: 0e 147 ILE cc_start: 0.8967 (mt) cc_final: 0.8656 (mt) REVERT: 0e 148 ILE cc_start: 0.8947 (mt) cc_final: 0.8596 (mt) REVERT: 0e 151 ASN cc_start: 0.8496 (m110) cc_final: 0.8040 (t0) REVERT: 0e 162 ARG cc_start: 0.7506 (mtm-85) cc_final: 0.7128 (mtm-85) REVERT: 0e 205 TYR cc_start: 0.7135 (t80) cc_final: 0.6493 (t80) REVERT: 0e 213 GLN cc_start: 0.8608 (tp40) cc_final: 0.8300 (tp40) REVERT: 0e 221 MET cc_start: 0.8068 (tpt) cc_final: 0.7521 (tpt) REVERT: 0e 222 MET cc_start: 0.7881 (mmp) cc_final: 0.7507 (mmp) REVERT: 0e 262 GLU cc_start: 0.7998 (mt-10) cc_final: 0.6987 (mm-30) REVERT: 0e 266 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8202 (mm-30) REVERT: 0e 281 ARG cc_start: 0.7288 (ttm170) cc_final: 0.6914 (ttm170) REVERT: 0f 16 GLN cc_start: 0.8485 (mm-40) cc_final: 0.7693 (mm-40) REVERT: 0f 29 ASN cc_start: 0.8677 (m-40) cc_final: 0.8363 (m110) REVERT: 0f 30 TYR cc_start: 0.8595 (t80) cc_final: 0.8160 (t80) REVERT: 0f 41 TRP cc_start: 0.7921 (m100) cc_final: 0.7259 (m100) REVERT: 0f 45 PRO cc_start: 0.6916 (Cg_exo) cc_final: 0.6705 (Cg_endo) REVERT: 0f 49 ASN cc_start: 0.7933 (t0) cc_final: 0.7561 (t0) REVERT: 0f 52 PHE cc_start: 0.8021 (t80) cc_final: 0.7438 (t80) REVERT: 0f 65 PHE cc_start: 0.8110 (t80) cc_final: 0.7824 (t80) REVERT: 0f 102 LYS cc_start: 0.6821 (mmmm) cc_final: 0.6556 (mmtt) REVERT: 0f 145 LYS cc_start: 0.8888 (ttmm) cc_final: 0.8493 (ttmm) REVERT: 0f 200 LYS cc_start: 0.8957 (tppp) cc_final: 0.8711 (tptm) REVERT: 0f 205 TYR cc_start: 0.7079 (t80) cc_final: 0.6688 (t80) REVERT: 0f 222 MET cc_start: 0.8094 (mmp) cc_final: 0.7671 (mmp) REVERT: 0f 248 GLU cc_start: 0.8519 (tt0) cc_final: 0.8128 (tt0) REVERT: 0f 262 GLU cc_start: 0.8103 (mt-10) cc_final: 0.7645 (mm-30) REVERT: 0f 266 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8468 (pp20) REVERT: 0f 280 PHE cc_start: 0.7378 (m-80) cc_final: 0.6533 (m-80) REVERT: 0g 16 GLN cc_start: 0.8350 (mm-40) cc_final: 0.7567 (mm-40) REVERT: 0g 22 ARG cc_start: 0.8848 (tpp-160) cc_final: 0.8406 (ttp-170) REVERT: 0g 23 TRP cc_start: 0.9139 (t-100) cc_final: 0.8095 (t-100) REVERT: 0g 30 TYR cc_start: 0.8218 (t80) cc_final: 0.7657 (t80) REVERT: 0g 33 SER cc_start: 0.8918 (m) cc_final: 0.8687 (p) REVERT: 0g 40 GLU cc_start: 0.7879 (tp30) cc_final: 0.7601 (tp30) REVERT: 0g 42 GLU cc_start: 0.7446 (tm-30) cc_final: 0.7154 (pp20) REVERT: 0g 52 PHE cc_start: 0.8187 (t80) cc_final: 0.7734 (t80) REVERT: 0g 102 LYS cc_start: 0.7369 (mmtm) cc_final: 0.7163 (mmtm) REVERT: 0g 117 MET cc_start: 0.7758 (mtp) cc_final: 0.7345 (mtp) REVERT: 0g 145 LYS cc_start: 0.8975 (ttmm) cc_final: 0.8352 (ttmm) REVERT: 0g 147 ILE cc_start: 0.9112 (mt) cc_final: 0.8892 (mt) REVERT: 0g 151 ASN cc_start: 0.8439 (m-40) cc_final: 0.8118 (t0) REVERT: 0g 162 ARG cc_start: 0.7514 (mtm-85) cc_final: 0.7156 (mtm-85) REVERT: 0g 205 TYR cc_start: 0.6968 (t80) cc_final: 0.6295 (t80) REVERT: 0g 262 GLU cc_start: 0.8014 (mt-10) cc_final: 0.7752 (mm-30) REVERT: 0g 281 ARG cc_start: 0.6989 (ttm170) cc_final: 0.6699 (ttm170) REVERT: 0g 282 TYR cc_start: 0.7573 (p90) cc_final: 0.7155 (p90) REVERT: 0h 16 GLN cc_start: 0.8273 (mm-40) cc_final: 0.7904 (mm-40) REVERT: 0h 18 GLN cc_start: 0.8892 (tm-30) cc_final: 0.8648 (tm-30) REVERT: 0h 22 ARG cc_start: 0.8920 (tpt170) cc_final: 0.8583 (tpp80) REVERT: 0h 23 TRP cc_start: 0.9079 (m100) cc_final: 0.8290 (m100) REVERT: 0h 30 TYR cc_start: 0.8457 (t80) cc_final: 0.8025 (t80) REVERT: 0h 36 TYR cc_start: 0.7959 (m-10) cc_final: 0.7591 (m-80) REVERT: 0h 37 GLN cc_start: 0.6567 (tt0) cc_final: 0.6268 (tt0) REVERT: 0h 39 PHE cc_start: 0.5167 (m-10) cc_final: 0.4624 (m-10) REVERT: 0h 41 TRP cc_start: 0.8216 (m100) cc_final: 0.7705 (m100) REVERT: 0h 42 GLU cc_start: 0.7798 (tm-30) cc_final: 0.7553 (pp20) REVERT: 0h 52 PHE cc_start: 0.8192 (t80) cc_final: 0.7559 (t80) REVERT: 0h 56 SER cc_start: 0.8945 (m) cc_final: 0.8481 (p) REVERT: 0h 60 PHE cc_start: 0.8219 (m-10) cc_final: 0.7789 (m-80) REVERT: 0h 65 PHE cc_start: 0.8116 (t80) cc_final: 0.7816 (t80) REVERT: 0h 77 ASN cc_start: 0.4896 (m110) cc_final: 0.4559 (m110) REVERT: 0h 107 TYR cc_start: 0.5380 (m-10) cc_final: 0.4521 (m-10) REVERT: 0h 123 ASN cc_start: 0.7160 (t0) cc_final: 0.6858 (t0) REVERT: 0h 134 LEU cc_start: 0.8428 (mt) cc_final: 0.8204 (mt) REVERT: 0h 137 PHE cc_start: 0.8337 (m-80) cc_final: 0.7905 (m-10) REVERT: 0h 145 LYS cc_start: 0.8879 (ttmm) cc_final: 0.8038 (ttmm) REVERT: 0h 147 ILE cc_start: 0.9025 (mt) cc_final: 0.8805 (mt) REVERT: 0h 148 ILE cc_start: 0.8912 (mt) cc_final: 0.8563 (mt) REVERT: 0h 151 ASN cc_start: 0.8488 (m110) cc_final: 0.8033 (t0) REVERT: 0h 188 HIS cc_start: 0.8326 (t-90) cc_final: 0.7385 (p-80) REVERT: 0h 205 TYR cc_start: 0.7054 (t80) cc_final: 0.6550 (t80) REVERT: 0h 213 GLN cc_start: 0.8518 (tp40) cc_final: 0.8218 (tp40) REVERT: 0h 221 MET cc_start: 0.8105 (OUTLIER) cc_final: 0.7721 (tpt) REVERT: 0h 222 MET cc_start: 0.8140 (mmp) cc_final: 0.7781 (mmp) REVERT: 0h 262 GLU cc_start: 0.7973 (mt-10) cc_final: 0.7023 (mm-30) REVERT: 0h 266 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8223 (mm-30) REVERT: 0h 277 LYS cc_start: 0.7228 (mppt) cc_final: 0.6913 (mmtt) REVERT: 0h 281 ARG cc_start: 0.6894 (ttm170) cc_final: 0.6461 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8369 (mm-40) cc_final: 0.7621 (mm-40) REVERT: 0i 22 ARG cc_start: 0.8855 (tpp-160) cc_final: 0.8242 (tpp80) REVERT: 0i 23 TRP cc_start: 0.9033 (t-100) cc_final: 0.7965 (t-100) REVERT: 0i 25 ILE cc_start: 0.8483 (mt) cc_final: 0.7864 (mm) REVERT: 0i 29 ASN cc_start: 0.8770 (m-40) cc_final: 0.8441 (m110) REVERT: 0i 30 TYR cc_start: 0.8711 (t80) cc_final: 0.8084 (t80) REVERT: 0i 37 GLN cc_start: 0.6990 (tm-30) cc_final: 0.6453 (tm-30) REVERT: 0i 41 TRP cc_start: 0.7997 (m100) cc_final: 0.7468 (m100) REVERT: 0i 49 ASN cc_start: 0.7836 (t0) cc_final: 0.7498 (t0) REVERT: 0i 52 PHE cc_start: 0.8165 (t80) cc_final: 0.7601 (t80) REVERT: 0i 102 LYS cc_start: 0.7285 (mmmt) cc_final: 0.7076 (mmtm) REVERT: 0i 105 LYS cc_start: 0.8763 (mmmt) cc_final: 0.8552 (mmmt) REVERT: 0i 144 LEU cc_start: 0.9224 (mt) cc_final: 0.9024 (mt) REVERT: 0i 145 LYS cc_start: 0.8953 (ttmm) cc_final: 0.8244 (ttmm) REVERT: 0i 151 ASN cc_start: 0.8397 (m110) cc_final: 0.8161 (t0) REVERT: 0i 162 ARG cc_start: 0.7464 (mtm-85) cc_final: 0.7028 (mtm-85) REVERT: 0i 188 HIS cc_start: 0.8578 (OUTLIER) cc_final: 0.8258 (t-90) REVERT: 0i 197 GLU cc_start: 0.8341 (tt0) cc_final: 0.8113 (tt0) REVERT: 0i 207 VAL cc_start: 0.8628 (t) cc_final: 0.8388 (t) REVERT: 0i 222 MET cc_start: 0.8138 (mmp) cc_final: 0.7663 (mmp) REVERT: 0i 262 GLU cc_start: 0.8076 (mt-10) cc_final: 0.7597 (mm-30) REVERT: 0i 266 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8508 (pp20) REVERT: 0j 16 GLN cc_start: 0.8379 (mm-40) cc_final: 0.7774 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8862 (tpp-160) cc_final: 0.8534 (tpp80) REVERT: 0j 30 TYR cc_start: 0.8603 (t80) cc_final: 0.8046 (t80) REVERT: 0j 32 GLN cc_start: 0.7856 (pt0) cc_final: 0.7457 (pt0) REVERT: 0j 41 TRP cc_start: 0.8246 (m100) cc_final: 0.7673 (m100) REVERT: 0j 52 PHE cc_start: 0.8031 (t80) cc_final: 0.7524 (t80) REVERT: 0j 115 GLU cc_start: 0.8464 (OUTLIER) cc_final: 0.8215 (mm-30) REVERT: 0j 145 LYS cc_start: 0.8849 (ttmm) cc_final: 0.8350 (ttmm) REVERT: 0j 151 ASN cc_start: 0.8621 (t0) cc_final: 0.8094 (t0) REVERT: 0j 152 GLN cc_start: 0.8273 (tp40) cc_final: 0.7907 (tp40) REVERT: 0j 155 GLN cc_start: 0.8571 (mm110) cc_final: 0.8160 (mm-40) REVERT: 0j 164 ASN cc_start: 0.7330 (p0) cc_final: 0.7096 (p0) REVERT: 0j 172 LYS cc_start: 0.6699 (tptt) cc_final: 0.6149 (tmtt) REVERT: 0j 188 HIS cc_start: 0.8064 (t-90) cc_final: 0.7109 (p-80) REVERT: 0j 189 GLU cc_start: 0.7793 (mt-10) cc_final: 0.7139 (mt-10) REVERT: 0j 205 TYR cc_start: 0.7087 (t80) cc_final: 0.6733 (t80) REVERT: 0j 209 LYS cc_start: 0.9019 (mtmt) cc_final: 0.8817 (ttpt) REVERT: 0j 213 GLN cc_start: 0.8577 (tp40) cc_final: 0.8217 (tp40) REVERT: 0j 221 MET cc_start: 0.8163 (tpt) cc_final: 0.7779 (tpt) REVERT: 0j 248 GLU cc_start: 0.8351 (tt0) cc_final: 0.8093 (tt0) REVERT: 0j 262 GLU cc_start: 0.8043 (mt-10) cc_final: 0.7576 (mm-30) REVERT: 0j 266 GLU cc_start: 0.8911 (mm-30) cc_final: 0.8478 (pp20) REVERT: 0j 280 PHE cc_start: 0.7386 (m-80) cc_final: 0.6552 (m-80) REVERT: 0k 16 GLN cc_start: 0.8233 (mm-40) cc_final: 0.7887 (mm-40) REVERT: 0k 22 ARG cc_start: 0.8616 (ttm-80) cc_final: 0.8355 (tpt170) REVERT: 0k 29 ASN cc_start: 0.8728 (m-40) cc_final: 0.8488 (m-40) REVERT: 0k 30 TYR cc_start: 0.8509 (t80) cc_final: 0.8189 (t80) REVERT: 0k 41 TRP cc_start: 0.8235 (m100) cc_final: 0.7764 (m100) REVERT: 0k 42 GLU cc_start: 0.7968 (tm-30) cc_final: 0.7582 (pp20) REVERT: 0k 52 PHE cc_start: 0.8091 (t80) cc_final: 0.7574 (t80) REVERT: 0k 65 PHE cc_start: 0.7935 (t80) cc_final: 0.7376 (t80) REVERT: 0k 73 TYR cc_start: 0.8002 (m-80) cc_final: 0.7652 (m-80) REVERT: 0k 112 MET cc_start: 0.7306 (mmm) cc_final: 0.7097 (ptt) REVERT: 0k 134 LEU cc_start: 0.8534 (mt) cc_final: 0.8277 (mt) REVERT: 0k 145 LYS cc_start: 0.8918 (ttmm) cc_final: 0.8474 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8503 (m110) cc_final: 0.7944 (t0) REVERT: 0k 188 HIS cc_start: 0.8304 (t-90) cc_final: 0.7010 (p-80) REVERT: 0k 205 TYR cc_start: 0.7005 (t80) cc_final: 0.6349 (t80) REVERT: 0k 222 MET cc_start: 0.7991 (mmp) cc_final: 0.7341 (mmt) REVERT: 0k 262 GLU cc_start: 0.7940 (mt-10) cc_final: 0.7001 (mm-30) REVERT: 0k 266 GLU cc_start: 0.8860 (mm-30) cc_final: 0.8019 (mm-30) REVERT: 0k 281 ARG cc_start: 0.7374 (mtt90) cc_final: 0.7148 (ttm170) REVERT: 0l 16 GLN cc_start: 0.8233 (mm-40) cc_final: 0.7623 (mm-40) REVERT: 0l 23 TRP cc_start: 0.8936 (t-100) cc_final: 0.7912 (t-100) REVERT: 0l 30 TYR cc_start: 0.8346 (t80) cc_final: 0.7996 (t80) REVERT: 0l 33 SER cc_start: 0.8951 (m) cc_final: 0.8736 (p) REVERT: 0l 52 PHE cc_start: 0.8251 (t80) cc_final: 0.7853 (t80) REVERT: 0l 145 LYS cc_start: 0.9039 (ttmm) cc_final: 0.8253 (ttmm) REVERT: 0l 151 ASN cc_start: 0.8535 (m110) cc_final: 0.8079 (t0) REVERT: 0l 152 GLN cc_start: 0.8134 (tp40) cc_final: 0.7602 (tp40) REVERT: 0l 181 ASN cc_start: 0.7755 (m-40) cc_final: 0.7366 (m-40) REVERT: 0l 205 TYR cc_start: 0.7383 (t80) cc_final: 0.6066 (t80) REVERT: 0l 208 ASP cc_start: 0.8484 (p0) cc_final: 0.6843 (p0) REVERT: 0l 209 LYS cc_start: 0.9029 (mtmt) cc_final: 0.8546 (mtmt) REVERT: 0l 221 MET cc_start: 0.8157 (tpt) cc_final: 0.7655 (tpt) REVERT: 0l 222 MET cc_start: 0.7930 (mmp) cc_final: 0.7533 (mmp) REVERT: 0l 262 GLU cc_start: 0.8177 (mt-10) cc_final: 0.7687 (mm-30) REVERT: 0l 266 GLU cc_start: 0.8969 (mm-30) cc_final: 0.8628 (mm-30) REVERT: 0l 281 ARG cc_start: 0.7196 (mtt90) cc_final: 0.6803 (ttm170) outliers start: 138 outliers final: 98 residues processed: 1440 average time/residue: 0.3903 time to fit residues: 864.5660 Evaluate side-chains 1466 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 106 poor density : 1360 time to evaluate : 3.053 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 81 SER Chi-restraints excluded: chain 0a residue 103 GLU Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 205 TYR Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 22 ARG Chi-restraints excluded: chain 0b residue 27 TYR Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 117 MET Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 218 TRP Chi-restraints excluded: chain 0b residue 219 ASN Chi-restraints excluded: chain 0b residue 222 MET Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0b residue 277 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 207 VAL Chi-restraints excluded: chain 0c residue 219 ASN Chi-restraints excluded: chain 0c residue 222 MET Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 14 GLU Chi-restraints excluded: chain 0d residue 27 TYR Chi-restraints excluded: chain 0d residue 73 TYR Chi-restraints excluded: chain 0d residue 119 VAL Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 201 THR Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 258 LEU Chi-restraints excluded: chain 0e residue 27 TYR Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 103 GLU Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 160 LEU Chi-restraints excluded: chain 0e residue 202 ASP Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0e residue 249 GLN Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 33 SER Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 152 GLN Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 194 ASP Chi-restraints excluded: chain 0f residue 202 ASP Chi-restraints excluded: chain 0f residue 219 ASN Chi-restraints excluded: chain 0f residue 225 LEU Chi-restraints excluded: chain 0f residue 227 ILE Chi-restraints excluded: chain 0f residue 249 GLN Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 81 SER Chi-restraints excluded: chain 0g residue 119 VAL Chi-restraints excluded: chain 0g residue 136 LEU Chi-restraints excluded: chain 0g residue 160 LEU Chi-restraints excluded: chain 0g residue 201 THR Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 256 VAL Chi-restraints excluded: chain 0h residue 27 TYR Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 221 MET Chi-restraints excluded: chain 0h residue 258 LEU Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 103 GLU Chi-restraints excluded: chain 0i residue 117 MET Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 136 LEU Chi-restraints excluded: chain 0i residue 188 HIS Chi-restraints excluded: chain 0i residue 194 ASP Chi-restraints excluded: chain 0i residue 202 ASP Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 115 GLU Chi-restraints excluded: chain 0j residue 126 MET Chi-restraints excluded: chain 0j residue 159 VAL Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 170 SER Chi-restraints excluded: chain 0j residue 219 ASN Chi-restraints excluded: chain 0k residue 27 TYR Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 160 LEU Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 202 ASP Chi-restraints excluded: chain 0k residue 225 LEU Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0l residue 81 SER Chi-restraints excluded: chain 0l residue 103 GLU Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 200 optimal weight: 0.5980 chunk 129 optimal weight: 0.5980 chunk 193 optimal weight: 0.6980 chunk 97 optimal weight: 0.5980 chunk 63 optimal weight: 0.4980 chunk 62 optimal weight: 0.0470 chunk 205 optimal weight: 0.0370 chunk 220 optimal weight: 0.5980 chunk 160 optimal weight: 0.5980 chunk 30 optimal weight: 0.9980 chunk 254 optimal weight: 0.5980 overall best weight: 0.3556 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0b 77 ASN ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 21 ASN ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 211 ASN 0f 249 GLN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0h 211 ASN ** 0h 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 151 ASN 0l 152 GLN ** 0l 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6369 moved from start: 0.8568 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.066 27456 Z= 0.235 Angle : 0.698 10.360 37236 Z= 0.366 Chirality : 0.047 0.226 4032 Planarity : 0.004 0.059 4896 Dihedral : 5.206 23.925 3660 Min Nonbonded Distance : 2.055 Molprobity Statistics. All-atom Clashscore : 21.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.08 % Favored : 95.92 % Rotamer: Outliers : 4.40 % Allowed : 28.97 % Favored : 66.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.20 (0.15), residues: 3312 helix: 0.84 (0.13), residues: 1716 sheet: -2.14 (0.27), residues: 372 loop : -0.73 (0.18), residues: 1224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.025 0.002 TRP0b 23 HIS 0.003 0.001 HIS0k 26 PHE 0.030 0.002 PHE0h 280 TYR 0.030 0.002 TYR0a 282 ARG 0.007 0.000 ARG0h 261 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1502 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 124 poor density : 1378 time to evaluate : 3.081 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: 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: 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: symmetry clash REVERT: 0a 16 GLN cc_start: 0.8168 (mm-40) cc_final: 0.7579 (mm-40) REVERT: 0a 22 ARG cc_start: 0.8981 (tpt170) cc_final: 0.8721 (tpp-160) REVERT: 0a 30 TYR cc_start: 0.8320 (t80) cc_final: 0.8074 (t80) REVERT: 0a 33 SER cc_start: 0.8915 (m) cc_final: 0.8707 (p) REVERT: 0a 52 PHE cc_start: 0.8179 (t80) cc_final: 0.7680 (t80) REVERT: 0a 57 ILE cc_start: 0.8983 (mt) cc_final: 0.8463 (tp) REVERT: 0a 145 LYS cc_start: 0.8994 (ttmm) cc_final: 0.8491 (ttmm) REVERT: 0a 151 ASN cc_start: 0.8527 (m-40) cc_final: 0.7984 (t0) REVERT: 0a 152 GLN cc_start: 0.8295 (tp40) cc_final: 0.8039 (tp40) REVERT: 0a 218 TRP cc_start: 0.8932 (OUTLIER) cc_final: 0.7748 (t60) REVERT: 0a 262 GLU cc_start: 0.8216 (mt-10) cc_final: 0.7536 (mm-30) REVERT: 0a 266 GLU cc_start: 0.8876 (mm-30) cc_final: 0.8414 (mm-30) REVERT: 0a 267 LYS cc_start: 0.9106 (mttm) cc_final: 0.8596 (tppt) REVERT: 0a 281 ARG cc_start: 0.6988 (tpp-160) cc_final: 0.6761 (ttm170) REVERT: 0a 282 TYR cc_start: 0.7799 (p90) cc_final: 0.7269 (p90) REVERT: 0b 16 GLN cc_start: 0.8382 (mm-40) cc_final: 0.7875 (mm-40) REVERT: 0b 20 ARG cc_start: 0.9003 (ttt-90) cc_final: 0.8768 (ttt-90) REVERT: 0b 22 ARG cc_start: 0.8701 (OUTLIER) cc_final: 0.8486 (tpt170) REVERT: 0b 25 ILE cc_start: 0.8431 (mt) cc_final: 0.7926 (mm) REVERT: 0b 29 ASN cc_start: 0.8715 (m-40) cc_final: 0.8419 (m-40) REVERT: 0b 30 TYR cc_start: 0.8456 (t80) cc_final: 0.7967 (t80) REVERT: 0b 32 GLN cc_start: 0.8212 (pt0) cc_final: 0.7683 (pm20) REVERT: 0b 41 TRP cc_start: 0.8135 (m100) cc_final: 0.7739 (m100) REVERT: 0b 42 GLU cc_start: 0.7938 (tm-30) cc_final: 0.7583 (pp20) REVERT: 0b 52 PHE cc_start: 0.8133 (t80) cc_final: 0.7543 (t80) REVERT: 0b 145 LYS cc_start: 0.8823 (ttmm) cc_final: 0.8391 (ttmm) REVERT: 0b 205 TYR cc_start: 0.7216 (t80) cc_final: 0.6522 (t80) REVERT: 0b 213 GLN cc_start: 0.8433 (tp40) cc_final: 0.8124 (tp40) REVERT: 0b 221 MET cc_start: 0.8096 (tpt) cc_final: 0.7682 (tpt) REVERT: 0b 222 MET cc_start: 0.8168 (OUTLIER) cc_final: 0.7619 (mmp) REVERT: 0b 262 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7086 (mm-30) REVERT: 0b 266 GLU cc_start: 0.8830 (mm-30) cc_final: 0.8186 (mm-30) REVERT: 0b 277 LYS cc_start: 0.7334 (OUTLIER) cc_final: 0.6914 (mppt) REVERT: 0b 278 VAL cc_start: 0.8953 (p) cc_final: 0.7915 (p) REVERT: 0b 281 ARG cc_start: 0.7290 (ttm170) cc_final: 0.6966 (ttm170) REVERT: 0c 16 GLN cc_start: 0.8395 (mm110) cc_final: 0.7678 (mm110) REVERT: 0c 23 TRP cc_start: 0.8821 (m100) cc_final: 0.8447 (m100) REVERT: 0c 27 TYR cc_start: 0.8612 (m-80) cc_final: 0.8240 (m-80) REVERT: 0c 30 TYR cc_start: 0.8651 (t80) cc_final: 0.8187 (t80) REVERT: 0c 41 TRP cc_start: 0.7983 (m100) cc_final: 0.7416 (m100) REVERT: 0c 47 THR cc_start: 0.5653 (p) cc_final: 0.5036 (t) REVERT: 0c 52 PHE cc_start: 0.8187 (t80) cc_final: 0.7684 (t80) REVERT: 0c 65 PHE cc_start: 0.7977 (t80) cc_final: 0.7760 (t80) REVERT: 0c 141 LEU cc_start: 0.9029 (mt) cc_final: 0.8302 (mt) REVERT: 0c 145 LYS cc_start: 0.8886 (ttmm) cc_final: 0.8187 (ttmm) REVERT: 0c 151 ASN cc_start: 0.8488 (t0) cc_final: 0.7911 (t0) REVERT: 0c 152 GLN cc_start: 0.8199 (tp-100) cc_final: 0.7567 (tp-100) REVERT: 0c 205 TYR cc_start: 0.7094 (t80) cc_final: 0.6224 (t80) REVERT: 0c 213 GLN cc_start: 0.8409 (tp40) cc_final: 0.8087 (tp40) REVERT: 0c 218 TRP cc_start: 0.8752 (t-100) cc_final: 0.8266 (t-100) REVERT: 0c 261 ARG cc_start: 0.7180 (mmt-90) cc_final: 0.6949 (mmt90) REVERT: 0c 262 GLU cc_start: 0.8078 (mt-10) cc_final: 0.7670 (mm-30) REVERT: 0c 266 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8397 (pp20) REVERT: 0c 280 PHE cc_start: 0.7445 (m-80) cc_final: 0.6705 (m-80) REVERT: 0d 16 GLN cc_start: 0.8346 (mm-40) cc_final: 0.7752 (mm-40) REVERT: 0d 22 ARG cc_start: 0.8696 (tpp-160) cc_final: 0.8212 (ttp80) REVERT: 0d 23 TRP cc_start: 0.9168 (t-100) cc_final: 0.8182 (t-100) REVERT: 0d 25 ILE cc_start: 0.8417 (mt) cc_final: 0.8201 (mm) REVERT: 0d 30 TYR cc_start: 0.8228 (t80) cc_final: 0.7953 (t80) REVERT: 0d 33 SER cc_start: 0.8908 (m) cc_final: 0.8696 (p) REVERT: 0d 47 THR cc_start: 0.4785 (p) cc_final: 0.4157 (t) REVERT: 0d 52 PHE cc_start: 0.8200 (t80) cc_final: 0.7728 (t80) REVERT: 0d 57 ILE cc_start: 0.8963 (mt) cc_final: 0.8428 (tp) REVERT: 0d 145 LYS cc_start: 0.9144 (ttmm) cc_final: 0.8360 (ttmm) REVERT: 0d 151 ASN cc_start: 0.8440 (m-40) cc_final: 0.8202 (t0) REVERT: 0d 152 GLN cc_start: 0.8165 (tp40) cc_final: 0.7687 (tp-100) REVERT: 0d 205 TYR cc_start: 0.7444 (t80) cc_final: 0.6090 (t80) REVERT: 0d 208 ASP cc_start: 0.8519 (p0) cc_final: 0.7051 (p0) REVERT: 0d 210 LEU cc_start: 0.9149 (mt) cc_final: 0.8823 (mt) REVERT: 0d 221 MET cc_start: 0.8065 (tpt) cc_final: 0.7715 (tpt) REVERT: 0d 222 MET cc_start: 0.8085 (mmp) cc_final: 0.7660 (mmp) REVERT: 0d 250 ILE cc_start: 0.8211 (mm) cc_final: 0.7975 (mt) REVERT: 0d 262 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7493 (mm-30) REVERT: 0d 266 GLU cc_start: 0.8814 (mm-30) cc_final: 0.8463 (mm-30) REVERT: 0d 267 LYS cc_start: 0.9116 (mttm) cc_final: 0.8527 (tppt) REVERT: 0e 16 GLN cc_start: 0.8322 (mm-40) cc_final: 0.7908 (mm-40) REVERT: 0e 22 ARG cc_start: 0.8884 (tpt170) cc_final: 0.8497 (tpp80) REVERT: 0e 23 TRP cc_start: 0.8997 (m100) cc_final: 0.8286 (m100) REVERT: 0e 25 ILE cc_start: 0.8466 (mt) cc_final: 0.7971 (mm) REVERT: 0e 29 ASN cc_start: 0.8789 (m-40) cc_final: 0.8480 (m-40) REVERT: 0e 32 GLN cc_start: 0.8108 (pt0) cc_final: 0.7671 (pm20) REVERT: 0e 41 TRP cc_start: 0.8211 (m100) cc_final: 0.7707 (m100) REVERT: 0e 52 PHE cc_start: 0.8204 (t80) cc_final: 0.7751 (t80) REVERT: 0e 137 PHE cc_start: 0.8355 (m-80) cc_final: 0.8014 (m-10) REVERT: 0e 145 LYS cc_start: 0.8918 (ttmm) cc_final: 0.8182 (ttmm) REVERT: 0e 147 ILE cc_start: 0.8971 (mt) cc_final: 0.8658 (mt) REVERT: 0e 148 ILE cc_start: 0.8954 (mt) cc_final: 0.8606 (mt) REVERT: 0e 151 ASN cc_start: 0.8498 (m110) cc_final: 0.8044 (t0) REVERT: 0e 162 ARG cc_start: 0.7524 (mtm-85) cc_final: 0.7116 (mtm-85) REVERT: 0e 205 TYR cc_start: 0.7226 (t80) cc_final: 0.6610 (t80) REVERT: 0e 209 LYS cc_start: 0.9135 (mtpt) cc_final: 0.8549 (ptpt) REVERT: 0e 213 GLN cc_start: 0.8626 (tp40) cc_final: 0.8325 (tp40) REVERT: 0e 221 MET cc_start: 0.8065 (tpt) cc_final: 0.7527 (tpt) REVERT: 0e 222 MET cc_start: 0.7889 (mmp) cc_final: 0.7514 (mmp) REVERT: 0e 262 GLU cc_start: 0.7988 (mt-10) cc_final: 0.7022 (mm-30) REVERT: 0e 266 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8189 (mm-30) REVERT: 0f 16 GLN cc_start: 0.8504 (mm-40) cc_final: 0.7731 (mm-40) REVERT: 0f 29 ASN cc_start: 0.8647 (m-40) cc_final: 0.8334 (m110) REVERT: 0f 30 TYR cc_start: 0.8612 (t80) cc_final: 0.8210 (t80) REVERT: 0f 41 TRP cc_start: 0.7832 (m100) cc_final: 0.7272 (m100) REVERT: 0f 49 ASN cc_start: 0.7944 (t0) cc_final: 0.7510 (t0) REVERT: 0f 52 PHE cc_start: 0.8061 (t80) cc_final: 0.7464 (t80) REVERT: 0f 102 LYS cc_start: 0.6954 (mmmm) cc_final: 0.6726 (mmtt) REVERT: 0f 112 MET cc_start: 0.7585 (tpt) cc_final: 0.7349 (tpp) REVERT: 0f 117 MET cc_start: 0.7780 (ptp) cc_final: 0.7250 (ptp) REVERT: 0f 145 LYS cc_start: 0.8900 (ttmm) cc_final: 0.8505 (ttmm) REVERT: 0f 200 LYS cc_start: 0.9004 (tppp) cc_final: 0.8705 (tptm) REVERT: 0f 205 TYR cc_start: 0.7182 (t80) cc_final: 0.6437 (t80) REVERT: 0f 222 MET cc_start: 0.8117 (mmp) cc_final: 0.7698 (mmp) REVERT: 0f 228 LYS cc_start: 0.8702 (mmtm) cc_final: 0.8384 (tppt) REVERT: 0f 248 GLU cc_start: 0.8605 (tt0) cc_final: 0.8000 (tt0) REVERT: 0f 262 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7659 (mm-30) REVERT: 0f 266 GLU cc_start: 0.8870 (mm-30) cc_final: 0.8404 (pp20) REVERT: 0f 280 PHE cc_start: 0.7358 (m-80) cc_final: 0.6637 (m-80) REVERT: 0f 281 ARG cc_start: 0.7074 (ttm-80) cc_final: 0.6685 (ttm170) REVERT: 0g 16 GLN cc_start: 0.8365 (mm-40) cc_final: 0.7587 (mm-40) REVERT: 0g 22 ARG cc_start: 0.8838 (tpp-160) cc_final: 0.8414 (ttp-170) REVERT: 0g 23 TRP cc_start: 0.9146 (t-100) cc_final: 0.8083 (t-100) REVERT: 0g 30 TYR cc_start: 0.8206 (t80) cc_final: 0.7698 (t80) REVERT: 0g 33 SER cc_start: 0.8908 (m) cc_final: 0.8686 (p) REVERT: 0g 42 GLU cc_start: 0.7504 (tm-30) cc_final: 0.7255 (pp20) REVERT: 0g 52 PHE cc_start: 0.8190 (t80) cc_final: 0.7734 (t80) REVERT: 0g 145 LYS cc_start: 0.9004 (ttmm) cc_final: 0.8381 (ttmm) REVERT: 0g 151 ASN cc_start: 0.8436 (m-40) cc_final: 0.8182 (t0) REVERT: 0g 162 ARG cc_start: 0.7553 (mtm-85) cc_final: 0.7191 (mtm-85) REVERT: 0g 205 TYR cc_start: 0.7019 (t80) cc_final: 0.6451 (t80) REVERT: 0g 208 ASP cc_start: 0.7715 (m-30) cc_final: 0.7212 (p0) REVERT: 0g 262 GLU cc_start: 0.7931 (mt-10) cc_final: 0.7366 (mm-30) REVERT: 0g 266 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8229 (mm-30) REVERT: 0g 267 LYS cc_start: 0.9138 (mttm) cc_final: 0.8611 (tppt) REVERT: 0g 282 TYR cc_start: 0.7597 (p90) cc_final: 0.7168 (p90) REVERT: 0h 16 GLN cc_start: 0.8249 (mm-40) cc_final: 0.7886 (mm-40) REVERT: 0h 18 GLN cc_start: 0.8879 (tm-30) cc_final: 0.8626 (tm-30) REVERT: 0h 22 ARG cc_start: 0.8937 (tpt170) cc_final: 0.8604 (tpp80) REVERT: 0h 23 TRP cc_start: 0.9039 (m100) cc_final: 0.8268 (m100) REVERT: 0h 37 GLN cc_start: 0.6200 (tt0) cc_final: 0.5939 (tt0) REVERT: 0h 39 PHE cc_start: 0.5102 (m-10) cc_final: 0.4606 (m-10) REVERT: 0h 41 TRP cc_start: 0.8170 (m100) cc_final: 0.7686 (m100) REVERT: 0h 42 GLU cc_start: 0.7691 (tm-30) cc_final: 0.7431 (pp20) REVERT: 0h 52 PHE cc_start: 0.8187 (t80) cc_final: 0.7584 (t80) REVERT: 0h 56 SER cc_start: 0.8919 (m) cc_final: 0.8444 (p) REVERT: 0h 60 PHE cc_start: 0.8199 (m-10) cc_final: 0.7718 (m-80) REVERT: 0h 77 ASN cc_start: 0.4478 (m110) cc_final: 0.4013 (m110) REVERT: 0h 134 LEU cc_start: 0.8452 (mt) cc_final: 0.8219 (mt) REVERT: 0h 137 PHE cc_start: 0.8395 (m-80) cc_final: 0.7876 (m-10) REVERT: 0h 145 LYS cc_start: 0.8890 (ttmm) cc_final: 0.8032 (ttmm) REVERT: 0h 147 ILE cc_start: 0.9031 (mt) cc_final: 0.8818 (mt) REVERT: 0h 148 ILE cc_start: 0.8931 (mt) cc_final: 0.8580 (mt) REVERT: 0h 151 ASN cc_start: 0.8491 (m110) cc_final: 0.8039 (t0) REVERT: 0h 188 HIS cc_start: 0.8332 (t-90) cc_final: 0.7398 (p-80) REVERT: 0h 205 TYR cc_start: 0.7064 (t80) cc_final: 0.6566 (t80) REVERT: 0h 213 GLN cc_start: 0.8532 (tp40) cc_final: 0.8204 (tp40) REVERT: 0h 221 MET cc_start: 0.8148 (OUTLIER) cc_final: 0.7726 (tpt) REVERT: 0h 222 MET cc_start: 0.8153 (mmp) cc_final: 0.7834 (mmp) REVERT: 0h 262 GLU cc_start: 0.7945 (mt-10) cc_final: 0.6964 (mm-30) REVERT: 0h 266 GLU cc_start: 0.8865 (mm-30) cc_final: 0.8234 (mm-30) REVERT: 0h 281 ARG cc_start: 0.6931 (ttm170) cc_final: 0.6482 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8397 (mm-40) cc_final: 0.7764 (mm-40) REVERT: 0i 22 ARG cc_start: 0.8847 (tpp-160) cc_final: 0.8234 (tpp80) REVERT: 0i 25 ILE cc_start: 0.8488 (mt) cc_final: 0.7869 (mm) REVERT: 0i 29 ASN cc_start: 0.8767 (m-40) cc_final: 0.8432 (m110) REVERT: 0i 30 TYR cc_start: 0.8719 (t80) cc_final: 0.8091 (t80) REVERT: 0i 37 GLN cc_start: 0.6867 (tm-30) cc_final: 0.6458 (tm-30) REVERT: 0i 41 TRP cc_start: 0.7916 (m100) cc_final: 0.7425 (m100) REVERT: 0i 49 ASN cc_start: 0.7856 (t0) cc_final: 0.7482 (t0) REVERT: 0i 52 PHE cc_start: 0.8176 (t80) cc_final: 0.7612 (t80) REVERT: 0i 73 TYR cc_start: 0.8365 (m-80) cc_final: 0.8162 (m-10) REVERT: 0i 112 MET cc_start: 0.6723 (ptp) cc_final: 0.6060 (ppp) REVERT: 0i 145 LYS cc_start: 0.8974 (ttmm) cc_final: 0.8548 (ttmm) REVERT: 0i 151 ASN cc_start: 0.8442 (m110) cc_final: 0.8159 (t0) REVERT: 0i 162 ARG cc_start: 0.7565 (mtm-85) cc_final: 0.7064 (mtm-85) REVERT: 0i 172 LYS cc_start: 0.5674 (tptt) cc_final: 0.5205 (tmtt) REVERT: 0i 197 GLU cc_start: 0.8351 (tt0) cc_final: 0.8146 (tt0) REVERT: 0i 200 LYS cc_start: 0.8950 (tptm) cc_final: 0.8733 (tptm) REVERT: 0i 207 VAL cc_start: 0.8690 (t) cc_final: 0.8470 (t) REVERT: 0i 222 MET cc_start: 0.8032 (mmp) cc_final: 0.7596 (mmm) REVERT: 0i 262 GLU cc_start: 0.8073 (mt-10) cc_final: 0.7640 (mm-30) REVERT: 0i 266 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8519 (pp20) REVERT: 0i 280 PHE cc_start: 0.7613 (m-80) cc_final: 0.6748 (m-80) REVERT: 0j 16 GLN cc_start: 0.8398 (mm-40) cc_final: 0.7796 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8923 (tpp-160) cc_final: 0.8579 (tpp80) REVERT: 0j 29 ASN cc_start: 0.8691 (m-40) cc_final: 0.8382 (m110) REVERT: 0j 30 TYR cc_start: 0.8609 (t80) cc_final: 0.8042 (t80) REVERT: 0j 32 GLN cc_start: 0.7885 (pt0) cc_final: 0.7456 (pt0) REVERT: 0j 41 TRP cc_start: 0.8195 (m100) cc_final: 0.7617 (m100) REVERT: 0j 52 PHE cc_start: 0.8055 (t80) cc_final: 0.7525 (t80) REVERT: 0j 117 MET cc_start: 0.7551 (mtp) cc_final: 0.7272 (ptp) REVERT: 0j 145 LYS cc_start: 0.8858 (ttmm) cc_final: 0.8373 (ttmm) REVERT: 0j 152 GLN cc_start: 0.8238 (tp40) cc_final: 0.7974 (tp40) REVERT: 0j 172 LYS cc_start: 0.6704 (tptt) cc_final: 0.6144 (tmtt) REVERT: 0j 188 HIS cc_start: 0.8042 (t-90) cc_final: 0.7075 (p-80) REVERT: 0j 189 GLU cc_start: 0.7782 (mt-10) cc_final: 0.7152 (mt-10) REVERT: 0j 205 TYR cc_start: 0.7105 (t80) cc_final: 0.6469 (t80) REVERT: 0j 213 GLN cc_start: 0.8577 (tp40) cc_final: 0.8223 (tp40) REVERT: 0j 221 MET cc_start: 0.8161 (tpt) cc_final: 0.7801 (tpt) REVERT: 0j 262 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7596 (mm-30) REVERT: 0j 266 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8497 (pp20) REVERT: 0j 280 PHE cc_start: 0.7455 (m-80) cc_final: 0.6619 (m-80) REVERT: 0k 16 GLN cc_start: 0.8219 (mm-40) cc_final: 0.7903 (mm-40) REVERT: 0k 29 ASN cc_start: 0.8706 (m-40) cc_final: 0.8444 (m-40) REVERT: 0k 30 TYR cc_start: 0.8472 (t80) cc_final: 0.8182 (t80) REVERT: 0k 39 PHE cc_start: 0.5718 (m-10) cc_final: 0.5471 (m-80) REVERT: 0k 41 TRP cc_start: 0.8096 (m100) cc_final: 0.7655 (m100) REVERT: 0k 42 GLU cc_start: 0.7931 (tm-30) cc_final: 0.7576 (pp20) REVERT: 0k 52 PHE cc_start: 0.8199 (t80) cc_final: 0.7729 (t80) REVERT: 0k 117 MET cc_start: 0.7505 (mtm) cc_final: 0.7167 (mpp) REVERT: 0k 134 LEU cc_start: 0.8552 (mt) cc_final: 0.8286 (mt) REVERT: 0k 145 LYS cc_start: 0.8930 (ttmm) cc_final: 0.8496 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8477 (m110) cc_final: 0.7943 (t0) REVERT: 0k 188 HIS cc_start: 0.8313 (t-90) cc_final: 0.7025 (p-80) REVERT: 0k 205 TYR cc_start: 0.7027 (t80) cc_final: 0.6405 (t80) REVERT: 0k 209 LYS cc_start: 0.9234 (mttt) cc_final: 0.8717 (mtmt) REVERT: 0k 218 TRP cc_start: 0.8651 (t-100) cc_final: 0.8211 (t-100) REVERT: 0k 222 MET cc_start: 0.7924 (mmp) cc_final: 0.7332 (mmt) REVERT: 0k 262 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7009 (mm-30) REVERT: 0k 266 GLU cc_start: 0.8859 (mm-30) cc_final: 0.8016 (mm-30) REVERT: 0k 281 ARG cc_start: 0.7644 (mtt90) cc_final: 0.7244 (ttm170) REVERT: 0l 16 GLN cc_start: 0.8271 (mm-40) cc_final: 0.7673 (mm-40) REVERT: 0l 23 TRP cc_start: 0.9024 (t-100) cc_final: 0.8217 (t-100) REVERT: 0l 25 ILE cc_start: 0.8423 (mt) cc_final: 0.8218 (mm) REVERT: 0l 30 TYR cc_start: 0.8353 (t80) cc_final: 0.8032 (t80) REVERT: 0l 33 SER cc_start: 0.8941 (m) cc_final: 0.8731 (p) REVERT: 0l 42 GLU cc_start: 0.7279 (pp20) cc_final: 0.6991 (pp20) REVERT: 0l 52 PHE cc_start: 0.8232 (t80) cc_final: 0.7822 (t80) REVERT: 0l 145 LYS cc_start: 0.8994 (ttmm) cc_final: 0.8317 (ttmm) REVERT: 0l 151 ASN cc_start: 0.8525 (m-40) cc_final: 0.8094 (t0) REVERT: 0l 152 GLN cc_start: 0.8248 (OUTLIER) cc_final: 0.7748 (tp-100) REVERT: 0l 181 ASN cc_start: 0.7739 (m-40) cc_final: 0.7397 (m-40) REVERT: 0l 205 TYR cc_start: 0.7318 (t80) cc_final: 0.6253 (t80) REVERT: 0l 208 ASP cc_start: 0.8487 (p0) cc_final: 0.6901 (p0) REVERT: 0l 209 LYS cc_start: 0.9035 (mtmt) cc_final: 0.8676 (mtmt) REVERT: 0l 221 MET cc_start: 0.8134 (tpt) cc_final: 0.7607 (tpt) REVERT: 0l 222 MET cc_start: 0.7943 (mmp) cc_final: 0.7531 (mmp) REVERT: 0l 262 GLU cc_start: 0.8191 (mt-10) cc_final: 0.7519 (mm-30) REVERT: 0l 266 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8412 (mm-30) outliers start: 124 outliers final: 94 residues processed: 1415 average time/residue: 0.3924 time to fit residues: 853.3523 Evaluate side-chains 1463 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 100 poor density : 1363 time to evaluate : 2.899 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 22 ARG Chi-restraints excluded: chain 0b residue 27 TYR Chi-restraints excluded: chain 0b residue 81 SER Chi-restraints excluded: chain 0b residue 117 MET Chi-restraints excluded: chain 0b residue 126 MET Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 202 ASP Chi-restraints excluded: chain 0b residue 218 TRP Chi-restraints excluded: chain 0b residue 219 ASN Chi-restraints excluded: chain 0b residue 222 MET Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0b residue 277 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 33 SER Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 160 LEU Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 201 THR Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 219 ASN Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 14 GLU Chi-restraints excluded: chain 0d residue 81 SER Chi-restraints excluded: chain 0d residue 119 VAL Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 201 THR Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 258 LEU Chi-restraints excluded: chain 0e residue 27 TYR Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 160 LEU Chi-restraints excluded: chain 0e residue 202 ASP Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0e residue 249 GLN Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 33 SER Chi-restraints excluded: chain 0f residue 109 TYR Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 144 LEU Chi-restraints excluded: chain 0f residue 152 GLN Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 219 ASN Chi-restraints excluded: chain 0f residue 225 LEU Chi-restraints excluded: chain 0f residue 227 ILE Chi-restraints excluded: chain 0f residue 249 GLN Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 119 VAL Chi-restraints excluded: chain 0g residue 201 THR Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 256 VAL Chi-restraints excluded: chain 0h residue 126 MET Chi-restraints excluded: chain 0h residue 160 LEU Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 221 MET Chi-restraints excluded: chain 0h residue 258 LEU Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 33 SER Chi-restraints excluded: chain 0i residue 103 GLU Chi-restraints excluded: chain 0i residue 117 MET Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 136 LEU Chi-restraints excluded: chain 0i residue 170 SER Chi-restraints excluded: chain 0i residue 202 ASP Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 126 MET Chi-restraints excluded: chain 0j residue 159 VAL Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 219 ASN Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 103 GLU Chi-restraints excluded: chain 0k residue 126 MET Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 202 ASP Chi-restraints excluded: chain 0k residue 225 LEU Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0k residue 258 LEU Chi-restraints excluded: chain 0l residue 152 GLN Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 294 optimal weight: 1.9990 chunk 310 optimal weight: 0.4980 chunk 283 optimal weight: 0.1980 chunk 301 optimal weight: 0.1980 chunk 181 optimal weight: 0.8980 chunk 131 optimal weight: 0.9980 chunk 236 optimal weight: 0.7980 chunk 92 optimal weight: 0.7980 chunk 272 optimal weight: 0.6980 chunk 285 optimal weight: 0.9990 chunk 300 optimal weight: 0.6980 overall best weight: 0.4580 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0a 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0f 249 GLN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0l 249 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6385 moved from start: 0.8809 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.080 27456 Z= 0.271 Angle : 0.725 11.170 37236 Z= 0.382 Chirality : 0.048 0.230 4032 Planarity : 0.004 0.045 4896 Dihedral : 5.352 24.965 3660 Min Nonbonded Distance : 2.025 Molprobity Statistics. All-atom Clashscore : 24.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.41 % Favored : 95.59 % Rotamer: Outliers : 4.54 % Allowed : 28.90 % Favored : 66.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.23 (0.15), residues: 3312 helix: 0.80 (0.13), residues: 1716 sheet: -2.13 (0.27), residues: 372 loop : -0.72 (0.18), residues: 1224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP0b 23 HIS 0.004 0.001 HIS0k 26 PHE 0.039 0.003 PHE0i 104 TYR 0.037 0.002 TYR0b 73 ARG 0.006 0.000 ARG0h 261 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1491 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 128 poor density : 1363 time to evaluate : 3.238 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 16 GLN cc_start: 0.8258 (mm-40) cc_final: 0.7686 (mm-40) REVERT: 0a 22 ARG cc_start: 0.8990 (tpt170) cc_final: 0.8736 (tpp-160) REVERT: 0a 30 TYR cc_start: 0.8318 (t80) cc_final: 0.8032 (t80) REVERT: 0a 52 PHE cc_start: 0.8264 (t80) cc_final: 0.7754 (t80) REVERT: 0a 57 ILE cc_start: 0.8989 (mt) cc_final: 0.8474 (tp) REVERT: 0a 145 LYS cc_start: 0.9016 (ttmm) cc_final: 0.8498 (ttmm) REVERT: 0a 151 ASN cc_start: 0.8420 (m-40) cc_final: 0.7920 (t0) REVERT: 0a 152 GLN cc_start: 0.8302 (tp40) cc_final: 0.8064 (tp40) REVERT: 0a 189 GLU cc_start: 0.7793 (mt-10) cc_final: 0.7295 (mt-10) REVERT: 0a 218 TRP cc_start: 0.8954 (OUTLIER) cc_final: 0.7668 (t60) REVERT: 0a 262 GLU cc_start: 0.8256 (mt-10) cc_final: 0.7593 (mm-30) REVERT: 0a 266 GLU cc_start: 0.8888 (mm-30) cc_final: 0.8478 (mm-30) REVERT: 0a 267 LYS cc_start: 0.9161 (mttm) cc_final: 0.8532 (tppt) REVERT: 0a 281 ARG cc_start: 0.7006 (tpp-160) cc_final: 0.6768 (ttm170) REVERT: 0b 16 GLN cc_start: 0.8388 (mm-40) cc_final: 0.7892 (mm-40) REVERT: 0b 25 ILE cc_start: 0.8445 (mt) cc_final: 0.7892 (mm) REVERT: 0b 29 ASN cc_start: 0.8718 (m-40) cc_final: 0.8402 (m-40) REVERT: 0b 32 GLN cc_start: 0.8197 (pt0) cc_final: 0.7677 (pm20) REVERT: 0b 41 TRP cc_start: 0.8095 (m100) cc_final: 0.7609 (m100) REVERT: 0b 42 GLU cc_start: 0.7939 (tm-30) cc_final: 0.7539 (pp20) REVERT: 0b 52 PHE cc_start: 0.8238 (t80) cc_final: 0.7689 (t80) REVERT: 0b 145 LYS cc_start: 0.8869 (ttmm) cc_final: 0.8381 (ttmm) REVERT: 0b 200 LYS cc_start: 0.9116 (tppp) cc_final: 0.8842 (tppp) REVERT: 0b 205 TYR cc_start: 0.7197 (t80) cc_final: 0.6549 (t80) REVERT: 0b 209 LYS cc_start: 0.8966 (mtpt) cc_final: 0.8364 (ptmt) REVERT: 0b 213 GLN cc_start: 0.8502 (tp40) cc_final: 0.8203 (tp40) REVERT: 0b 221 MET cc_start: 0.8062 (tpt) cc_final: 0.7653 (tpt) REVERT: 0b 222 MET cc_start: 0.8010 (OUTLIER) cc_final: 0.7458 (mmp) REVERT: 0b 262 GLU cc_start: 0.7963 (mt-10) cc_final: 0.7151 (mm-30) REVERT: 0b 266 GLU cc_start: 0.8878 (mm-30) cc_final: 0.8199 (mm-30) REVERT: 0b 277 LYS cc_start: 0.7328 (OUTLIER) cc_final: 0.6916 (mppt) REVERT: 0b 278 VAL cc_start: 0.8917 (p) cc_final: 0.7863 (p) REVERT: 0b 281 ARG cc_start: 0.7321 (ttm170) cc_final: 0.7028 (ttm170) REVERT: 0c 16 GLN cc_start: 0.8406 (mm110) cc_final: 0.7680 (mm110) REVERT: 0c 23 TRP cc_start: 0.8866 (m100) cc_final: 0.8441 (m100) REVERT: 0c 27 TYR cc_start: 0.8583 (m-80) cc_final: 0.8225 (m-80) REVERT: 0c 30 TYR cc_start: 0.8666 (t80) cc_final: 0.8252 (t80) REVERT: 0c 36 TYR cc_start: 0.7870 (m-80) cc_final: 0.7589 (m-80) REVERT: 0c 41 TRP cc_start: 0.8026 (m100) cc_final: 0.7465 (m100) REVERT: 0c 52 PHE cc_start: 0.8155 (t80) cc_final: 0.7571 (t80) REVERT: 0c 141 LEU cc_start: 0.9035 (mt) cc_final: 0.8351 (mt) REVERT: 0c 145 LYS cc_start: 0.8908 (ttmm) cc_final: 0.8152 (ttmm) REVERT: 0c 151 ASN cc_start: 0.8463 (t0) cc_final: 0.7766 (t0) REVERT: 0c 205 TYR cc_start: 0.7112 (t80) cc_final: 0.5813 (t80) REVERT: 0c 213 GLN cc_start: 0.8435 (tp40) cc_final: 0.8040 (tp40) REVERT: 0c 218 TRP cc_start: 0.8810 (t-100) cc_final: 0.8244 (t-100) REVERT: 0c 262 GLU cc_start: 0.8165 (mt-10) cc_final: 0.7740 (mm-30) REVERT: 0c 266 GLU cc_start: 0.8887 (mm-30) cc_final: 0.8418 (pp20) REVERT: 0d 16 GLN cc_start: 0.8368 (mm-40) cc_final: 0.7768 (mm-40) REVERT: 0d 23 TRP cc_start: 0.9222 (t-100) cc_final: 0.8378 (t-100) REVERT: 0d 30 TYR cc_start: 0.8325 (t80) cc_final: 0.7945 (t80) REVERT: 0d 52 PHE cc_start: 0.8199 (t80) cc_final: 0.7663 (t80) REVERT: 0d 145 LYS cc_start: 0.9151 (ttmm) cc_final: 0.8405 (ttmm) REVERT: 0d 151 ASN cc_start: 0.8454 (m-40) cc_final: 0.8215 (t0) REVERT: 0d 152 GLN cc_start: 0.8194 (tp40) cc_final: 0.7691 (tp-100) REVERT: 0d 205 TYR cc_start: 0.7481 (t80) cc_final: 0.6195 (t80) REVERT: 0d 208 ASP cc_start: 0.8538 (p0) cc_final: 0.7147 (p0) REVERT: 0d 210 LEU cc_start: 0.9158 (mt) cc_final: 0.8828 (mt) REVERT: 0d 221 MET cc_start: 0.8100 (tpt) cc_final: 0.7722 (tpt) REVERT: 0d 222 MET cc_start: 0.8096 (mmp) cc_final: 0.7647 (mmp) REVERT: 0d 262 GLU cc_start: 0.8099 (mt-10) cc_final: 0.7376 (mm-30) REVERT: 0d 266 GLU cc_start: 0.8865 (mm-30) cc_final: 0.8407 (mm-30) REVERT: 0e 16 GLN cc_start: 0.8336 (mm-40) cc_final: 0.7921 (mm-40) REVERT: 0e 22 ARG cc_start: 0.8836 (tpt170) cc_final: 0.8565 (tpp80) REVERT: 0e 23 TRP cc_start: 0.9022 (m100) cc_final: 0.8320 (m100) REVERT: 0e 25 ILE cc_start: 0.8486 (mt) cc_final: 0.7984 (mm) REVERT: 0e 29 ASN cc_start: 0.8792 (m-40) cc_final: 0.8490 (m-40) REVERT: 0e 32 GLN cc_start: 0.8100 (pt0) cc_final: 0.7660 (pm20) REVERT: 0e 41 TRP cc_start: 0.8200 (m100) cc_final: 0.7603 (m100) REVERT: 0e 42 GLU cc_start: 0.7386 (OUTLIER) cc_final: 0.7031 (pp20) REVERT: 0e 52 PHE cc_start: 0.8213 (t80) cc_final: 0.7801 (t80) REVERT: 0e 102 LYS cc_start: 0.6594 (mmmm) cc_final: 0.6341 (mmtm) REVERT: 0e 137 PHE cc_start: 0.8311 (m-80) cc_final: 0.7929 (m-10) REVERT: 0e 145 LYS cc_start: 0.8924 (ttmm) cc_final: 0.8196 (ttmm) REVERT: 0e 147 ILE cc_start: 0.9015 (mt) cc_final: 0.8712 (mt) REVERT: 0e 148 ILE cc_start: 0.8943 (mt) cc_final: 0.8603 (mt) REVERT: 0e 151 ASN cc_start: 0.8494 (m110) cc_final: 0.8051 (t0) REVERT: 0e 205 TYR cc_start: 0.7245 (t80) cc_final: 0.6592 (t80) REVERT: 0e 209 LYS cc_start: 0.9151 (mtpt) cc_final: 0.8632 (ptpt) REVERT: 0e 213 GLN cc_start: 0.8646 (tp40) cc_final: 0.8343 (tp40) REVERT: 0e 221 MET cc_start: 0.8061 (tpt) cc_final: 0.7508 (tpt) REVERT: 0e 222 MET cc_start: 0.7872 (mmp) cc_final: 0.7553 (mmp) REVERT: 0e 262 GLU cc_start: 0.8021 (mt-10) cc_final: 0.7001 (mm-30) REVERT: 0e 266 GLU cc_start: 0.8876 (mm-30) cc_final: 0.8205 (mm-30) REVERT: 0e 277 LYS cc_start: 0.7273 (mppt) cc_final: 0.6721 (mppt) REVERT: 0e 281 ARG cc_start: 0.7159 (ttm170) cc_final: 0.6848 (ttm170) REVERT: 0f 16 GLN cc_start: 0.8459 (mm-40) cc_final: 0.7750 (mm-40) REVERT: 0f 29 ASN cc_start: 0.8649 (m-40) cc_final: 0.8353 (m110) REVERT: 0f 30 TYR cc_start: 0.8653 (t80) cc_final: 0.8177 (t80) REVERT: 0f 41 TRP cc_start: 0.7972 (m100) cc_final: 0.7433 (m100) REVERT: 0f 49 ASN cc_start: 0.7887 (t0) cc_final: 0.7399 (t0) REVERT: 0f 52 PHE cc_start: 0.8077 (t80) cc_final: 0.7477 (t80) REVERT: 0f 65 PHE cc_start: 0.7745 (t80) cc_final: 0.7500 (t80) REVERT: 0f 73 TYR cc_start: 0.7890 (m-80) cc_final: 0.7642 (m-80) REVERT: 0f 117 MET cc_start: 0.7783 (ptp) cc_final: 0.7232 (ptp) REVERT: 0f 145 LYS cc_start: 0.8920 (ttmm) cc_final: 0.8512 (ttmm) REVERT: 0f 205 TYR cc_start: 0.7178 (t80) cc_final: 0.6443 (t80) REVERT: 0f 222 MET cc_start: 0.8122 (mmp) cc_final: 0.7681 (mmp) REVERT: 0f 228 LYS cc_start: 0.8764 (mmtm) cc_final: 0.8557 (tppt) REVERT: 0f 248 GLU cc_start: 0.8747 (tt0) cc_final: 0.8529 (tt0) REVERT: 0f 262 GLU cc_start: 0.8159 (mt-10) cc_final: 0.7714 (mm-30) REVERT: 0f 266 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8520 (pp20) REVERT: 0f 280 PHE cc_start: 0.7469 (m-80) cc_final: 0.6803 (m-80) REVERT: 0g 16 GLN cc_start: 0.8454 (mm-40) cc_final: 0.7699 (mm-40) REVERT: 0g 22 ARG cc_start: 0.8837 (tpp-160) cc_final: 0.8418 (ttp-170) REVERT: 0g 23 TRP cc_start: 0.9192 (t-100) cc_final: 0.8235 (t-100) REVERT: 0g 30 TYR cc_start: 0.8306 (t80) cc_final: 0.7800 (t80) REVERT: 0g 33 SER cc_start: 0.8930 (m) cc_final: 0.8720 (p) REVERT: 0g 52 PHE cc_start: 0.8228 (t80) cc_final: 0.7712 (t80) REVERT: 0g 145 LYS cc_start: 0.9010 (ttmm) cc_final: 0.8416 (ttmm) REVERT: 0g 151 ASN cc_start: 0.8443 (m-40) cc_final: 0.8231 (t0) REVERT: 0g 152 GLN cc_start: 0.8111 (tp40) cc_final: 0.7697 (tp-100) REVERT: 0g 162 ARG cc_start: 0.7579 (mtm-85) cc_final: 0.7229 (mtm-85) REVERT: 0g 205 TYR cc_start: 0.7026 (t80) cc_final: 0.6602 (t80) REVERT: 0g 262 GLU cc_start: 0.7888 (mt-10) cc_final: 0.7569 (mm-30) REVERT: 0g 281 ARG cc_start: 0.6916 (ttm170) cc_final: 0.6560 (mtm-85) REVERT: 0h 16 GLN cc_start: 0.8261 (mm-40) cc_final: 0.7898 (mm-40) REVERT: 0h 22 ARG cc_start: 0.8896 (tpt170) cc_final: 0.8570 (tpp80) REVERT: 0h 23 TRP cc_start: 0.9038 (m100) cc_final: 0.8310 (m100) REVERT: 0h 36 TYR cc_start: 0.7792 (m-10) cc_final: 0.7528 (m-80) REVERT: 0h 37 GLN cc_start: 0.6114 (tt0) cc_final: 0.5757 (tt0) REVERT: 0h 39 PHE cc_start: 0.5234 (m-10) cc_final: 0.4767 (m-10) REVERT: 0h 41 TRP cc_start: 0.8137 (m100) cc_final: 0.7629 (m100) REVERT: 0h 42 GLU cc_start: 0.7270 (tm-30) cc_final: 0.7034 (pp20) REVERT: 0h 52 PHE cc_start: 0.8255 (t80) cc_final: 0.7628 (t80) REVERT: 0h 56 SER cc_start: 0.8889 (m) cc_final: 0.8447 (p) REVERT: 0h 60 PHE cc_start: 0.8082 (m-10) cc_final: 0.7583 (m-80) REVERT: 0h 77 ASN cc_start: 0.4363 (m110) cc_final: 0.3907 (m110) REVERT: 0h 117 MET cc_start: 0.6655 (OUTLIER) cc_final: 0.6055 (ptp) REVERT: 0h 134 LEU cc_start: 0.8465 (mt) cc_final: 0.8226 (mt) REVERT: 0h 137 PHE cc_start: 0.8386 (m-80) cc_final: 0.7896 (m-10) REVERT: 0h 145 LYS cc_start: 0.8897 (ttmm) cc_final: 0.8042 (ttmm) REVERT: 0h 147 ILE cc_start: 0.8977 (mt) cc_final: 0.8652 (mt) REVERT: 0h 148 ILE cc_start: 0.8942 (mt) cc_final: 0.8615 (mt) REVERT: 0h 151 ASN cc_start: 0.8478 (m110) cc_final: 0.8041 (t0) REVERT: 0h 188 HIS cc_start: 0.8387 (t-90) cc_final: 0.7475 (p-80) REVERT: 0h 205 TYR cc_start: 0.7070 (t80) cc_final: 0.6482 (t80) REVERT: 0h 213 GLN cc_start: 0.8489 (tp40) cc_final: 0.8184 (tp40) REVERT: 0h 221 MET cc_start: 0.8149 (OUTLIER) cc_final: 0.7654 (tpt) REVERT: 0h 222 MET cc_start: 0.8188 (mmp) cc_final: 0.7550 (mmp) REVERT: 0h 262 GLU cc_start: 0.8013 (mt-10) cc_final: 0.7059 (mm-30) REVERT: 0h 266 GLU cc_start: 0.8855 (mm-30) cc_final: 0.8041 (mm-30) REVERT: 0h 281 ARG cc_start: 0.6791 (ttm170) cc_final: 0.6462 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8406 (mm-40) cc_final: 0.7781 (mm-40) REVERT: 0i 22 ARG cc_start: 0.8872 (tpp-160) cc_final: 0.8255 (tpp80) REVERT: 0i 25 ILE cc_start: 0.8511 (mt) cc_final: 0.7867 (mm) REVERT: 0i 29 ASN cc_start: 0.8729 (m-40) cc_final: 0.8435 (m110) REVERT: 0i 30 TYR cc_start: 0.8717 (t80) cc_final: 0.8098 (t80) REVERT: 0i 37 GLN cc_start: 0.7178 (tm-30) cc_final: 0.6838 (tm-30) REVERT: 0i 41 TRP cc_start: 0.7968 (m100) cc_final: 0.7447 (m100) REVERT: 0i 49 ASN cc_start: 0.7871 (t0) cc_final: 0.7449 (t0) REVERT: 0i 52 PHE cc_start: 0.8155 (t80) cc_final: 0.7574 (t80) REVERT: 0i 62 TYR cc_start: 0.7142 (p90) cc_final: 0.6180 (p90) REVERT: 0i 65 PHE cc_start: 0.8067 (t80) cc_final: 0.7851 (t80) REVERT: 0i 73 TYR cc_start: 0.8378 (m-80) cc_final: 0.8147 (m-10) REVERT: 0i 100 TYR cc_start: 0.6777 (t80) cc_final: 0.5619 (t80) REVERT: 0i 112 MET cc_start: 0.6908 (ptp) cc_final: 0.6335 (ppp) REVERT: 0i 145 LYS cc_start: 0.8923 (ttmm) cc_final: 0.8472 (ttmm) REVERT: 0i 151 ASN cc_start: 0.8460 (m110) cc_final: 0.8032 (t0) REVERT: 0i 162 ARG cc_start: 0.7618 (mtm-85) cc_final: 0.7081 (mtm-85) REVERT: 0i 172 LYS cc_start: 0.5691 (tptt) cc_final: 0.5218 (tmtt) REVERT: 0i 205 TYR cc_start: 0.7025 (t80) cc_final: 0.6210 (t80) REVERT: 0i 207 VAL cc_start: 0.8732 (t) cc_final: 0.8481 (t) REVERT: 0i 262 GLU cc_start: 0.8120 (mt-10) cc_final: 0.7704 (mm-30) REVERT: 0i 266 GLU cc_start: 0.8917 (mm-30) cc_final: 0.8549 (pp20) REVERT: 0i 280 PHE cc_start: 0.7565 (m-80) cc_final: 0.6843 (m-80) REVERT: 0j 16 GLN cc_start: 0.8412 (mm-40) cc_final: 0.7818 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8974 (tpp-160) cc_final: 0.8586 (tpp80) REVERT: 0j 23 TRP cc_start: 0.9307 (OUTLIER) cc_final: 0.8487 (t-100) REVERT: 0j 25 ILE cc_start: 0.8455 (mt) cc_final: 0.7827 (tp) REVERT: 0j 29 ASN cc_start: 0.8697 (m-40) cc_final: 0.8413 (m110) REVERT: 0j 30 TYR cc_start: 0.8639 (t80) cc_final: 0.8043 (t80) REVERT: 0j 41 TRP cc_start: 0.8208 (m100) cc_final: 0.7652 (m100) REVERT: 0j 47 THR cc_start: 0.5696 (p) cc_final: 0.5013 (t) REVERT: 0j 52 PHE cc_start: 0.8019 (t80) cc_final: 0.7530 (t80) REVERT: 0j 117 MET cc_start: 0.7524 (mtp) cc_final: 0.7248 (ptp) REVERT: 0j 145 LYS cc_start: 0.8914 (ttmm) cc_final: 0.8282 (ttmm) REVERT: 0j 152 GLN cc_start: 0.8227 (tp40) cc_final: 0.7903 (tp40) REVERT: 0j 162 ARG cc_start: 0.7458 (mtm-85) cc_final: 0.7166 (mtm-85) REVERT: 0j 172 LYS cc_start: 0.6525 (tptt) cc_final: 0.6019 (tmtt) REVERT: 0j 188 HIS cc_start: 0.7967 (t-90) cc_final: 0.6849 (p-80) REVERT: 0j 189 GLU cc_start: 0.7794 (mt-10) cc_final: 0.7199 (mt-10) REVERT: 0j 205 TYR cc_start: 0.7167 (t80) cc_final: 0.6763 (t80) REVERT: 0j 213 GLN cc_start: 0.8577 (tp40) cc_final: 0.8229 (tp40) REVERT: 0j 221 MET cc_start: 0.8188 (tpt) cc_final: 0.7970 (tpt) REVERT: 0j 222 MET cc_start: 0.8091 (mmp) cc_final: 0.7537 (mmp) REVERT: 0j 262 GLU cc_start: 0.8104 (mt-10) cc_final: 0.7635 (mm-30) REVERT: 0j 266 GLU cc_start: 0.8938 (mm-30) cc_final: 0.8488 (pp20) REVERT: 0j 280 PHE cc_start: 0.7524 (m-80) cc_final: 0.6791 (m-80) REVERT: 0k 16 GLN cc_start: 0.8244 (mm-40) cc_final: 0.7927 (mm-40) REVERT: 0k 29 ASN cc_start: 0.8726 (m-40) cc_final: 0.8472 (m-40) REVERT: 0k 30 TYR cc_start: 0.8456 (t80) cc_final: 0.8167 (t80) REVERT: 0k 42 GLU cc_start: 0.7516 (tm-30) cc_final: 0.7131 (pp20) REVERT: 0k 52 PHE cc_start: 0.8235 (t80) cc_final: 0.7753 (t80) REVERT: 0k 65 PHE cc_start: 0.7840 (t80) cc_final: 0.7492 (t80) REVERT: 0k 73 TYR cc_start: 0.7977 (m-80) cc_final: 0.7630 (m-80) REVERT: 0k 94 ARG cc_start: 0.8170 (mtt180) cc_final: 0.7526 (ttp80) REVERT: 0k 117 MET cc_start: 0.7912 (mtm) cc_final: 0.7182 (mpp) REVERT: 0k 134 LEU cc_start: 0.8570 (mt) cc_final: 0.8317 (mt) REVERT: 0k 145 LYS cc_start: 0.8933 (ttmm) cc_final: 0.8472 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8437 (m110) cc_final: 0.7935 (t0) REVERT: 0k 188 HIS cc_start: 0.8348 (t-90) cc_final: 0.6978 (p-80) REVERT: 0k 205 TYR cc_start: 0.7056 (t80) cc_final: 0.6461 (t80) REVERT: 0k 209 LYS cc_start: 0.9217 (mttt) cc_final: 0.8964 (mtmt) REVERT: 0k 218 TRP cc_start: 0.8694 (t-100) cc_final: 0.8340 (t-100) REVERT: 0k 222 MET cc_start: 0.7863 (mmp) cc_final: 0.7291 (mmt) REVERT: 0k 262 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7031 (mm-30) REVERT: 0k 266 GLU cc_start: 0.8865 (mm-30) cc_final: 0.7999 (mm-30) REVERT: 0k 281 ARG cc_start: 0.7622 (mtt90) cc_final: 0.7360 (ttm170) REVERT: 0l 16 GLN cc_start: 0.8279 (mm-40) cc_final: 0.7703 (mm-40) REVERT: 0l 23 TRP cc_start: 0.9066 (t-100) cc_final: 0.8285 (t-100) REVERT: 0l 29 ASN cc_start: 0.8625 (m110) cc_final: 0.8276 (p0) REVERT: 0l 30 TYR cc_start: 0.8414 (t80) cc_final: 0.7980 (t80) REVERT: 0l 42 GLU cc_start: 0.6850 (pp20) cc_final: 0.6552 (pp20) REVERT: 0l 52 PHE cc_start: 0.8299 (t80) cc_final: 0.7798 (t80) REVERT: 0l 104 PHE cc_start: 0.6164 (m-10) cc_final: 0.5869 (m-80) REVERT: 0l 145 LYS cc_start: 0.9004 (ttmm) cc_final: 0.8348 (ttmm) REVERT: 0l 151 ASN cc_start: 0.8454 (m-40) cc_final: 0.8059 (t0) REVERT: 0l 181 ASN cc_start: 0.7772 (m-40) cc_final: 0.7465 (m-40) REVERT: 0l 205 TYR cc_start: 0.7331 (t80) cc_final: 0.6297 (t80) REVERT: 0l 208 ASP cc_start: 0.8518 (p0) cc_final: 0.7026 (p0) REVERT: 0l 209 LYS cc_start: 0.9048 (mtmt) cc_final: 0.8736 (mtmt) REVERT: 0l 221 MET cc_start: 0.8181 (tpt) cc_final: 0.7701 (tpt) REVERT: 0l 222 MET cc_start: 0.8018 (mmp) cc_final: 0.7664 (mmp) REVERT: 0l 262 GLU cc_start: 0.8186 (mt-10) cc_final: 0.7503 (mm-30) REVERT: 0l 266 GLU cc_start: 0.8997 (mm-30) cc_final: 0.8574 (mm-30) outliers start: 128 outliers final: 101 residues processed: 1395 average time/residue: 0.3898 time to fit residues: 837.8968 Evaluate side-chains 1453 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 108 poor density : 1345 time to evaluate : 2.389 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 201 THR Chi-restraints excluded: chain 0a residue 206 VAL Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 27 TYR Chi-restraints excluded: chain 0b residue 117 MET Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 181 ASN Chi-restraints excluded: chain 0b residue 202 ASP Chi-restraints excluded: chain 0b residue 218 TRP Chi-restraints excluded: chain 0b residue 219 ASN Chi-restraints excluded: chain 0b residue 222 MET Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0b residue 277 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 33 SER Chi-restraints excluded: chain 0c residue 42 GLU Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 201 THR Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 219 ASN Chi-restraints excluded: chain 0c residue 222 MET Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 14 GLU Chi-restraints excluded: chain 0d residue 119 VAL Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 160 LEU Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 201 THR Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 258 LEU Chi-restraints excluded: chain 0e residue 27 TYR Chi-restraints excluded: chain 0e residue 33 SER Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 77 ASN Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 160 LEU Chi-restraints excluded: chain 0e residue 202 ASP Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0e residue 249 GLN Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 33 SER Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 144 LEU Chi-restraints excluded: chain 0f residue 152 GLN Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 219 ASN Chi-restraints excluded: chain 0f residue 225 LEU Chi-restraints excluded: chain 0f residue 227 ILE Chi-restraints excluded: chain 0f residue 249 GLN Chi-restraints excluded: chain 0f residue 251 GLU Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 81 SER Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 106 LEU Chi-restraints excluded: chain 0g residue 119 VAL Chi-restraints excluded: chain 0g residue 201 THR Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 222 MET Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0h residue 117 MET Chi-restraints excluded: chain 0h residue 160 LEU Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 221 MET Chi-restraints excluded: chain 0h residue 249 GLN Chi-restraints excluded: chain 0h residue 258 LEU Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 33 SER Chi-restraints excluded: chain 0i residue 103 GLU Chi-restraints excluded: chain 0i residue 117 MET Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 170 SER Chi-restraints excluded: chain 0i residue 202 ASP Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 23 TRP Chi-restraints excluded: chain 0j residue 126 MET Chi-restraints excluded: chain 0j residue 159 VAL Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 202 ASP Chi-restraints excluded: chain 0j residue 218 TRP Chi-restraints excluded: chain 0j residue 219 ASN Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 160 LEU Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 202 ASP Chi-restraints excluded: chain 0k residue 225 LEU Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0l residue 106 LEU Chi-restraints excluded: chain 0l residue 155 GLN Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 219 ASN Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 198 optimal weight: 0.0980 chunk 319 optimal weight: 0.9990 chunk 194 optimal weight: 2.9990 chunk 151 optimal weight: 0.7980 chunk 221 optimal weight: 0.7980 chunk 334 optimal weight: 0.8980 chunk 308 optimal weight: 0.9980 chunk 266 optimal weight: 1.9990 chunk 27 optimal weight: 3.9990 chunk 205 optimal weight: 0.0270 chunk 163 optimal weight: 0.5980 overall best weight: 0.4638 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 89 GLN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 269 ASN ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6389 moved from start: 0.8977 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.081 27456 Z= 0.276 Angle : 0.744 10.480 37236 Z= 0.393 Chirality : 0.048 0.224 4032 Planarity : 0.004 0.036 4896 Dihedral : 5.408 25.100 3660 Min Nonbonded Distance : 2.023 Molprobity Statistics. All-atom Clashscore : 24.89 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.59 % Favored : 95.41 % Rotamer: Outliers : 4.22 % Allowed : 29.82 % Favored : 65.96 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.26 (0.15), residues: 3312 helix: 0.78 (0.13), residues: 1716 sheet: -2.23 (0.27), residues: 372 loop : -0.70 (0.18), residues: 1224 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.029 0.002 TRP0b 23 HIS 0.003 0.001 HIS0b 26 PHE 0.036 0.003 PHE0a 280 TYR 0.029 0.002 TYR0b 73 ARG 0.006 0.000 ARG0h 261 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 6624 Ramachandran restraints generated. 3312 Oldfield, 0 Emsley, 3312 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1478 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 1359 time to evaluate : 3.195 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: 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: 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: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: 0a 16 GLN cc_start: 0.8257 (mm-40) cc_final: 0.7681 (mm-40) REVERT: 0a 22 ARG cc_start: 0.8998 (tpt170) cc_final: 0.8734 (tpp-160) REVERT: 0a 30 TYR cc_start: 0.8269 (t80) cc_final: 0.8055 (t80) REVERT: 0a 52 PHE cc_start: 0.8298 (t80) cc_final: 0.7800 (t80) REVERT: 0a 57 ILE cc_start: 0.8992 (mt) cc_final: 0.8475 (tp) REVERT: 0a 145 LYS cc_start: 0.9009 (ttmm) cc_final: 0.8493 (ttmm) REVERT: 0a 151 ASN cc_start: 0.8453 (m-40) cc_final: 0.7921 (t0) REVERT: 0a 152 GLN cc_start: 0.8287 (tp40) cc_final: 0.7957 (tp40) REVERT: 0a 189 GLU cc_start: 0.7787 (mt-10) cc_final: 0.7249 (mt-10) REVERT: 0a 218 TRP cc_start: 0.8972 (OUTLIER) cc_final: 0.7703 (t60) REVERT: 0a 228 LYS cc_start: 0.8444 (mmtm) cc_final: 0.8188 (tppt) REVERT: 0a 262 GLU cc_start: 0.8295 (mt-10) cc_final: 0.7547 (mm-30) REVERT: 0a 266 GLU cc_start: 0.8887 (mm-30) cc_final: 0.8418 (mm-30) REVERT: 0a 267 LYS cc_start: 0.9190 (mttm) cc_final: 0.8506 (tppt) REVERT: 0a 280 PHE cc_start: 0.7974 (m-80) cc_final: 0.7698 (m-80) REVERT: 0b 16 GLN cc_start: 0.8335 (mm-40) cc_final: 0.7865 (mm-40) REVERT: 0b 20 ARG cc_start: 0.8977 (ttt180) cc_final: 0.8672 (ttt-90) REVERT: 0b 22 ARG cc_start: 0.8787 (tpt170) cc_final: 0.8386 (tpp80) REVERT: 0b 25 ILE cc_start: 0.8468 (mt) cc_final: 0.7965 (mm) REVERT: 0b 29 ASN cc_start: 0.8717 (m-40) cc_final: 0.8426 (m-40) REVERT: 0b 32 GLN cc_start: 0.8188 (pt0) cc_final: 0.7665 (pm20) REVERT: 0b 41 TRP cc_start: 0.8091 (m100) cc_final: 0.7675 (m100) REVERT: 0b 42 GLU cc_start: 0.7878 (tm-30) cc_final: 0.7401 (pp20) REVERT: 0b 52 PHE cc_start: 0.8150 (t80) cc_final: 0.7604 (t80) REVERT: 0b 104 PHE cc_start: 0.6262 (m-80) cc_final: 0.5247 (m-80) REVERT: 0b 145 LYS cc_start: 0.8882 (ttmm) cc_final: 0.8420 (ttmm) REVERT: 0b 205 TYR cc_start: 0.7310 (t80) cc_final: 0.6662 (t80) REVERT: 0b 209 LYS cc_start: 0.8995 (mtpt) cc_final: 0.8407 (ptmt) REVERT: 0b 213 GLN cc_start: 0.8483 (tp40) cc_final: 0.8207 (tp40) REVERT: 0b 221 MET cc_start: 0.8066 (tpt) cc_final: 0.7659 (tpt) REVERT: 0b 222 MET cc_start: 0.8150 (OUTLIER) cc_final: 0.7503 (mmp) REVERT: 0b 262 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7379 (mm-30) REVERT: 0b 266 GLU cc_start: 0.8879 (mm-30) cc_final: 0.8210 (mm-30) REVERT: 0b 277 LYS cc_start: 0.7345 (OUTLIER) cc_final: 0.6942 (mppt) REVERT: 0b 278 VAL cc_start: 0.8944 (p) cc_final: 0.7868 (p) REVERT: 0b 281 ARG cc_start: 0.7372 (ttm170) cc_final: 0.7055 (ttm170) REVERT: 0c 16 GLN cc_start: 0.8409 (mm110) cc_final: 0.7688 (mm110) REVERT: 0c 23 TRP cc_start: 0.8881 (m100) cc_final: 0.8446 (m100) REVERT: 0c 25 ILE cc_start: 0.8417 (mt) cc_final: 0.8179 (mm) REVERT: 0c 27 TYR cc_start: 0.8575 (m-80) cc_final: 0.8306 (m-80) REVERT: 0c 30 TYR cc_start: 0.8671 (t80) cc_final: 0.8231 (t80) REVERT: 0c 36 TYR cc_start: 0.7922 (m-80) cc_final: 0.7599 (m-80) REVERT: 0c 41 TRP cc_start: 0.8069 (m100) cc_final: 0.7530 (m100) REVERT: 0c 52 PHE cc_start: 0.8150 (t80) cc_final: 0.7580 (t80) REVERT: 0c 141 LEU cc_start: 0.9053 (mt) cc_final: 0.8372 (mt) REVERT: 0c 145 LYS cc_start: 0.8914 (ttmm) cc_final: 0.8169 (ttmm) REVERT: 0c 151 ASN cc_start: 0.8455 (t0) cc_final: 0.7760 (t0) REVERT: 0c 188 HIS cc_start: 0.8496 (OUTLIER) cc_final: 0.8254 (t-90) REVERT: 0c 205 TYR cc_start: 0.7099 (t80) cc_final: 0.5902 (t80) REVERT: 0c 213 GLN cc_start: 0.8440 (tp40) cc_final: 0.8067 (tp40) REVERT: 0c 218 TRP cc_start: 0.8786 (t-100) cc_final: 0.8212 (t-100) REVERT: 0c 221 MET cc_start: 0.8163 (tpt) cc_final: 0.7852 (tpt) REVERT: 0c 262 GLU cc_start: 0.8142 (mt-10) cc_final: 0.7720 (mm-30) REVERT: 0c 266 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8410 (pp20) REVERT: 0d 16 GLN cc_start: 0.8370 (mm-40) cc_final: 0.7762 (mm-40) REVERT: 0d 23 TRP cc_start: 0.9196 (t-100) cc_final: 0.8362 (t-100) REVERT: 0d 30 TYR cc_start: 0.8423 (t80) cc_final: 0.8118 (t80) REVERT: 0d 52 PHE cc_start: 0.8208 (t80) cc_final: 0.7664 (t80) REVERT: 0d 112 MET cc_start: 0.6584 (ptp) cc_final: 0.6310 (ptm) REVERT: 0d 145 LYS cc_start: 0.9141 (ttmm) cc_final: 0.8414 (ttmm) REVERT: 0d 152 GLN cc_start: 0.8178 (tp40) cc_final: 0.7695 (tp-100) REVERT: 0d 205 TYR cc_start: 0.7471 (t80) cc_final: 0.6186 (t80) REVERT: 0d 208 ASP cc_start: 0.8684 (p0) cc_final: 0.7290 (p0) REVERT: 0d 210 LEU cc_start: 0.9159 (mt) cc_final: 0.8817 (mt) REVERT: 0d 221 MET cc_start: 0.8100 (tpt) cc_final: 0.7722 (tpt) REVERT: 0d 222 MET cc_start: 0.8075 (mmp) cc_final: 0.7663 (mmp) REVERT: 0d 224 PHE cc_start: 0.9125 (t80) cc_final: 0.8799 (t80) REVERT: 0d 250 ILE cc_start: 0.8266 (mm) cc_final: 0.8012 (mt) REVERT: 0d 262 GLU cc_start: 0.8105 (mt-10) cc_final: 0.7403 (mm-30) REVERT: 0d 266 GLU cc_start: 0.8882 (mm-30) cc_final: 0.8493 (mm-30) REVERT: 0e 16 GLN cc_start: 0.8315 (mm-40) cc_final: 0.7924 (mm-40) REVERT: 0e 22 ARG cc_start: 0.8889 (tpt170) cc_final: 0.8502 (tpp80) REVERT: 0e 23 TRP cc_start: 0.9021 (m100) cc_final: 0.8356 (m100) REVERT: 0e 25 ILE cc_start: 0.8490 (mt) cc_final: 0.7998 (mm) REVERT: 0e 26 HIS cc_start: 0.8529 (t-90) cc_final: 0.8161 (t-90) REVERT: 0e 29 ASN cc_start: 0.8795 (m-40) cc_final: 0.8496 (m-40) REVERT: 0e 32 GLN cc_start: 0.8113 (pt0) cc_final: 0.7630 (pm20) REVERT: 0e 41 TRP cc_start: 0.8108 (m100) cc_final: 0.7653 (m100) REVERT: 0e 42 GLU cc_start: 0.7162 (OUTLIER) cc_final: 0.6914 (pp20) REVERT: 0e 52 PHE cc_start: 0.8228 (t80) cc_final: 0.7840 (t80) REVERT: 0e 137 PHE cc_start: 0.8308 (m-80) cc_final: 0.7944 (m-10) REVERT: 0e 145 LYS cc_start: 0.8921 (ttmm) cc_final: 0.8164 (ttmm) REVERT: 0e 147 ILE cc_start: 0.9030 (mt) cc_final: 0.8705 (mt) REVERT: 0e 148 ILE cc_start: 0.8948 (mt) cc_final: 0.8610 (mt) REVERT: 0e 151 ASN cc_start: 0.8500 (m110) cc_final: 0.8069 (t0) REVERT: 0e 162 ARG cc_start: 0.7272 (mtm-85) cc_final: 0.6933 (mtm-85) REVERT: 0e 205 TYR cc_start: 0.7252 (t80) cc_final: 0.6572 (t80) REVERT: 0e 209 LYS cc_start: 0.9160 (mtpt) cc_final: 0.8782 (ptpt) REVERT: 0e 213 GLN cc_start: 0.8640 (tp40) cc_final: 0.8333 (tp40) REVERT: 0e 221 MET cc_start: 0.8039 (tpt) cc_final: 0.7547 (tpt) REVERT: 0e 222 MET cc_start: 0.7903 (mmp) cc_final: 0.7595 (mmp) REVERT: 0e 262 GLU cc_start: 0.8005 (mt-10) cc_final: 0.6973 (mm-30) REVERT: 0e 266 GLU cc_start: 0.8878 (mm-30) cc_final: 0.8207 (mm-30) REVERT: 0e 277 LYS cc_start: 0.7276 (mppt) cc_final: 0.6838 (mppt) REVERT: 0e 281 ARG cc_start: 0.7320 (ttm170) cc_final: 0.7043 (ttm170) REVERT: 0f 16 GLN cc_start: 0.8478 (mm-40) cc_final: 0.7901 (mm-40) REVERT: 0f 29 ASN cc_start: 0.8645 (m-40) cc_final: 0.8339 (m110) REVERT: 0f 30 TYR cc_start: 0.8647 (t80) cc_final: 0.8160 (t80) REVERT: 0f 32 GLN cc_start: 0.7742 (pt0) cc_final: 0.7344 (pt0) REVERT: 0f 41 TRP cc_start: 0.8008 (m100) cc_final: 0.7568 (m100) REVERT: 0f 49 ASN cc_start: 0.7774 (t0) cc_final: 0.7278 (t0) REVERT: 0f 52 PHE cc_start: 0.8083 (t80) cc_final: 0.7481 (t80) REVERT: 0f 145 LYS cc_start: 0.8931 (ttmm) cc_final: 0.8518 (ttmm) REVERT: 0f 200 LYS cc_start: 0.9015 (tppp) cc_final: 0.8720 (tptm) REVERT: 0f 222 MET cc_start: 0.8139 (mmp) cc_final: 0.7689 (mmp) REVERT: 0f 228 LYS cc_start: 0.8760 (mmtm) cc_final: 0.8440 (tppt) REVERT: 0f 248 GLU cc_start: 0.8764 (tt0) cc_final: 0.8530 (tt0) REVERT: 0f 262 GLU cc_start: 0.8221 (mt-10) cc_final: 0.7612 (mm-30) REVERT: 0f 266 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8395 (mm-30) REVERT: 0f 280 PHE cc_start: 0.7431 (m-80) cc_final: 0.6753 (m-80) REVERT: 0g 16 GLN cc_start: 0.8479 (mm-40) cc_final: 0.7725 (mm-40) REVERT: 0g 22 ARG cc_start: 0.8835 (tpp-160) cc_final: 0.8427 (ttp-170) REVERT: 0g 23 TRP cc_start: 0.9200 (t-100) cc_final: 0.8215 (t-100) REVERT: 0g 30 TYR cc_start: 0.8297 (t80) cc_final: 0.7762 (t80) REVERT: 0g 33 SER cc_start: 0.8929 (m) cc_final: 0.8728 (p) REVERT: 0g 52 PHE cc_start: 0.8234 (t80) cc_final: 0.7716 (t80) REVERT: 0g 145 LYS cc_start: 0.9010 (ttmm) cc_final: 0.8415 (ttmm) REVERT: 0g 152 GLN cc_start: 0.8086 (tp40) cc_final: 0.7575 (tp-100) REVERT: 0g 153 ASN cc_start: 0.8367 (m-40) cc_final: 0.8069 (m-40) REVERT: 0g 162 ARG cc_start: 0.7578 (mtm-85) cc_final: 0.7228 (mtm-85) REVERT: 0g 188 HIS cc_start: 0.8489 (t-90) cc_final: 0.7345 (p-80) REVERT: 0g 205 TYR cc_start: 0.7069 (t80) cc_final: 0.6579 (t80) REVERT: 0g 262 GLU cc_start: 0.7882 (mt-10) cc_final: 0.7562 (mm-30) REVERT: 0h 16 GLN cc_start: 0.8254 (mm-40) cc_final: 0.7909 (mm-40) REVERT: 0h 18 GLN cc_start: 0.8892 (tm-30) cc_final: 0.8684 (tm-30) REVERT: 0h 22 ARG cc_start: 0.8903 (tpt170) cc_final: 0.8576 (tpp80) REVERT: 0h 23 TRP cc_start: 0.9010 (m100) cc_final: 0.8269 (m100) REVERT: 0h 36 TYR cc_start: 0.7752 (m-10) cc_final: 0.7394 (m-80) REVERT: 0h 37 GLN cc_start: 0.6217 (tt0) cc_final: 0.5871 (tt0) REVERT: 0h 39 PHE cc_start: 0.5241 (m-10) cc_final: 0.4858 (m-10) REVERT: 0h 41 TRP cc_start: 0.8203 (m100) cc_final: 0.7756 (m100) REVERT: 0h 52 PHE cc_start: 0.8270 (t80) cc_final: 0.7641 (t80) REVERT: 0h 56 SER cc_start: 0.8880 (m) cc_final: 0.8448 (p) REVERT: 0h 60 PHE cc_start: 0.8066 (m-10) cc_final: 0.7570 (m-80) REVERT: 0h 77 ASN cc_start: 0.4326 (m110) cc_final: 0.3863 (m110) REVERT: 0h 107 TYR cc_start: 0.5001 (m-10) cc_final: 0.4570 (m-10) REVERT: 0h 134 LEU cc_start: 0.8497 (mt) cc_final: 0.8255 (mt) REVERT: 0h 137 PHE cc_start: 0.8330 (m-80) cc_final: 0.7800 (m-10) REVERT: 0h 145 LYS cc_start: 0.8891 (ttmm) cc_final: 0.8021 (ttmm) REVERT: 0h 147 ILE cc_start: 0.9060 (mt) cc_final: 0.8835 (mt) REVERT: 0h 148 ILE cc_start: 0.8926 (mt) cc_final: 0.8589 (mt) REVERT: 0h 151 ASN cc_start: 0.8466 (m110) cc_final: 0.8030 (t0) REVERT: 0h 188 HIS cc_start: 0.8385 (t-90) cc_final: 0.7478 (p-80) REVERT: 0h 205 TYR cc_start: 0.7016 (t80) cc_final: 0.6386 (t80) REVERT: 0h 213 GLN cc_start: 0.8478 (tp40) cc_final: 0.8177 (tp40) REVERT: 0h 221 MET cc_start: 0.8151 (OUTLIER) cc_final: 0.7730 (tpt) REVERT: 0h 222 MET cc_start: 0.8194 (mmp) cc_final: 0.7847 (mmp) REVERT: 0h 262 GLU cc_start: 0.8056 (mt-10) cc_final: 0.7125 (mm-30) REVERT: 0h 266 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8043 (mm-30) REVERT: 0h 278 VAL cc_start: 0.8883 (p) cc_final: 0.7485 (p) REVERT: 0h 281 ARG cc_start: 0.6974 (ttm170) cc_final: 0.6586 (ttm170) REVERT: 0i 16 GLN cc_start: 0.8404 (mm-40) cc_final: 0.7780 (mm-40) REVERT: 0i 22 ARG cc_start: 0.8866 (tpp-160) cc_final: 0.8207 (tpp80) REVERT: 0i 30 TYR cc_start: 0.8712 (t80) cc_final: 0.8112 (t80) REVERT: 0i 37 GLN cc_start: 0.7216 (tm-30) cc_final: 0.6896 (tm-30) REVERT: 0i 41 TRP cc_start: 0.7970 (m100) cc_final: 0.7401 (m100) REVERT: 0i 45 PRO cc_start: 0.6615 (Cg_exo) cc_final: 0.6413 (Cg_endo) REVERT: 0i 49 ASN cc_start: 0.7871 (t0) cc_final: 0.7436 (t0) REVERT: 0i 52 PHE cc_start: 0.8156 (t80) cc_final: 0.7579 (t80) REVERT: 0i 73 TYR cc_start: 0.8322 (m-80) cc_final: 0.8106 (m-10) REVERT: 0i 102 LYS cc_start: 0.6562 (mmtm) cc_final: 0.6261 (mmtm) REVERT: 0i 123 ASN cc_start: 0.7638 (t0) cc_final: 0.7365 (t0) REVERT: 0i 126 MET cc_start: 0.8273 (OUTLIER) cc_final: 0.7349 (ttp) REVERT: 0i 145 LYS cc_start: 0.8933 (ttmm) cc_final: 0.8482 (ttmm) REVERT: 0i 151 ASN cc_start: 0.8440 (m110) cc_final: 0.8033 (t0) REVERT: 0i 162 ARG cc_start: 0.7583 (mtm-85) cc_final: 0.7111 (mtm-85) REVERT: 0i 172 LYS cc_start: 0.5887 (tptt) cc_final: 0.5363 (tmtt) REVERT: 0i 205 TYR cc_start: 0.7088 (t80) cc_final: 0.6288 (t80) REVERT: 0i 207 VAL cc_start: 0.8755 (t) cc_final: 0.8505 (t) REVERT: 0i 262 GLU cc_start: 0.8182 (mt-10) cc_final: 0.7583 (mm-30) REVERT: 0i 266 GLU cc_start: 0.8920 (mm-30) cc_final: 0.8395 (mm-30) REVERT: 0i 280 PHE cc_start: 0.7603 (m-80) cc_final: 0.6894 (m-80) REVERT: 0j 16 GLN cc_start: 0.8418 (mm-40) cc_final: 0.7816 (mm-40) REVERT: 0j 22 ARG cc_start: 0.8941 (tpp-160) cc_final: 0.8555 (tpp80) REVERT: 0j 23 TRP cc_start: 0.9312 (OUTLIER) cc_final: 0.8492 (t-100) REVERT: 0j 25 ILE cc_start: 0.8486 (mt) cc_final: 0.7879 (tp) REVERT: 0j 29 ASN cc_start: 0.8710 (m-40) cc_final: 0.8434 (m110) REVERT: 0j 30 TYR cc_start: 0.8638 (t80) cc_final: 0.8049 (t80) REVERT: 0j 47 THR cc_start: 0.5729 (p) cc_final: 0.5052 (t) REVERT: 0j 52 PHE cc_start: 0.8013 (t80) cc_final: 0.7550 (t80) REVERT: 0j 62 TYR cc_start: 0.7136 (p90) cc_final: 0.6191 (p90) REVERT: 0j 126 MET cc_start: 0.8433 (OUTLIER) cc_final: 0.7466 (ttp) REVERT: 0j 145 LYS cc_start: 0.8923 (ttmm) cc_final: 0.8260 (ttmm) REVERT: 0j 151 ASN cc_start: 0.8751 (t0) cc_final: 0.8166 (t0) REVERT: 0j 162 ARG cc_start: 0.7321 (mtm-85) cc_final: 0.6856 (mtm-85) REVERT: 0j 172 LYS cc_start: 0.6490 (tptt) cc_final: 0.5987 (tmtt) REVERT: 0j 188 HIS cc_start: 0.8005 (t-90) cc_final: 0.6892 (p-80) REVERT: 0j 189 GLU cc_start: 0.7725 (mt-10) cc_final: 0.6918 (mt-10) REVERT: 0j 205 TYR cc_start: 0.7150 (t80) cc_final: 0.6199 (t80) REVERT: 0j 213 GLN cc_start: 0.8518 (tp40) cc_final: 0.8155 (tp40) REVERT: 0j 221 MET cc_start: 0.8207 (tpt) cc_final: 0.7992 (tpt) REVERT: 0j 222 MET cc_start: 0.8115 (mmp) cc_final: 0.7557 (mmp) REVERT: 0j 262 GLU cc_start: 0.8123 (mt-10) cc_final: 0.7363 (mm-30) REVERT: 0j 266 GLU cc_start: 0.8899 (mm-30) cc_final: 0.8376 (mm-30) REVERT: 0j 280 PHE cc_start: 0.7499 (m-80) cc_final: 0.6795 (m-80) REVERT: 0k 16 GLN cc_start: 0.8227 (mm-40) cc_final: 0.7943 (mm-40) REVERT: 0k 29 ASN cc_start: 0.8722 (m-40) cc_final: 0.8459 (m-40) REVERT: 0k 30 TYR cc_start: 0.8451 (t80) cc_final: 0.8148 (t80) REVERT: 0k 42 GLU cc_start: 0.7425 (tm-30) cc_final: 0.7113 (pp20) REVERT: 0k 52 PHE cc_start: 0.8231 (t80) cc_final: 0.7801 (t80) REVERT: 0k 65 PHE cc_start: 0.7848 (t80) cc_final: 0.7473 (t80) REVERT: 0k 73 TYR cc_start: 0.8010 (m-80) cc_final: 0.7639 (m-80) REVERT: 0k 134 LEU cc_start: 0.8571 (mt) cc_final: 0.8320 (mt) REVERT: 0k 145 LYS cc_start: 0.8950 (ttmm) cc_final: 0.8474 (ttmm) REVERT: 0k 151 ASN cc_start: 0.8440 (m110) cc_final: 0.7920 (t0) REVERT: 0k 188 HIS cc_start: 0.8356 (t-90) cc_final: 0.6961 (p-80) REVERT: 0k 205 TYR cc_start: 0.7063 (t80) cc_final: 0.6465 (t80) REVERT: 0k 209 LYS cc_start: 0.9221 (mttt) cc_final: 0.8478 (mttt) REVERT: 0k 218 TRP cc_start: 0.8677 (t-100) cc_final: 0.8434 (t-100) REVERT: 0k 222 MET cc_start: 0.7972 (mmp) cc_final: 0.7332 (mmt) REVERT: 0k 262 GLU cc_start: 0.8008 (mt-10) cc_final: 0.7164 (mm-30) REVERT: 0k 266 GLU cc_start: 0.8863 (mm-30) cc_final: 0.8234 (mm-30) REVERT: 0k 281 ARG cc_start: 0.7715 (mtt90) cc_final: 0.7383 (ttm170) REVERT: 0l 16 GLN cc_start: 0.8290 (mm-40) cc_final: 0.7731 (mm-40) REVERT: 0l 30 TYR cc_start: 0.8342 (t80) cc_final: 0.7975 (t80) REVERT: 0l 42 GLU cc_start: 0.6796 (pp20) cc_final: 0.6528 (pp20) REVERT: 0l 52 PHE cc_start: 0.8292 (t80) cc_final: 0.7816 (t80) REVERT: 0l 55 LYS cc_start: 0.6668 (OUTLIER) cc_final: 0.6314 (tppp) REVERT: 0l 145 LYS cc_start: 0.9023 (ttmm) cc_final: 0.8529 (ttmm) REVERT: 0l 151 ASN cc_start: 0.8435 (m-40) cc_final: 0.7915 (t0) REVERT: 0l 181 ASN cc_start: 0.7768 (m-40) cc_final: 0.7491 (m-40) REVERT: 0l 205 TYR cc_start: 0.7238 (t80) cc_final: 0.6332 (t80) REVERT: 0l 208 ASP cc_start: 0.8533 (p0) cc_final: 0.7068 (p0) REVERT: 0l 209 LYS cc_start: 0.9056 (mtmt) cc_final: 0.8752 (mtmt) REVERT: 0l 221 MET cc_start: 0.8111 (tpt) cc_final: 0.7562 (tpt) REVERT: 0l 222 MET cc_start: 0.7984 (mmp) cc_final: 0.7489 (mmp) REVERT: 0l 262 GLU cc_start: 0.8346 (mt-10) cc_final: 0.7637 (mm-30) REVERT: 0l 266 GLU cc_start: 0.9057 (mm-30) cc_final: 0.8658 (mm-30) outliers start: 119 outliers final: 97 residues processed: 1393 average time/residue: 0.4046 time to fit residues: 869.3527 Evaluate side-chains 1462 residues out of total 3012 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 1355 time to evaluate : 3.258 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain 0a residue 11 SER Chi-restraints excluded: chain 0a residue 126 MET Chi-restraints excluded: chain 0a residue 218 TRP Chi-restraints excluded: chain 0a residue 225 LEU Chi-restraints excluded: chain 0a residue 249 GLN Chi-restraints excluded: chain 0b residue 27 TYR Chi-restraints excluded: chain 0b residue 67 LYS Chi-restraints excluded: chain 0b residue 117 MET Chi-restraints excluded: chain 0b residue 141 LEU Chi-restraints excluded: chain 0b residue 181 ASN Chi-restraints excluded: chain 0b residue 202 ASP Chi-restraints excluded: chain 0b residue 218 TRP Chi-restraints excluded: chain 0b residue 219 ASN Chi-restraints excluded: chain 0b residue 222 MET Chi-restraints excluded: chain 0b residue 249 GLN Chi-restraints excluded: chain 0b residue 277 LYS Chi-restraints excluded: chain 0c residue 11 SER Chi-restraints excluded: chain 0c residue 33 SER Chi-restraints excluded: chain 0c residue 109 TYR Chi-restraints excluded: chain 0c residue 126 MET Chi-restraints excluded: chain 0c residue 144 LEU Chi-restraints excluded: chain 0c residue 188 HIS Chi-restraints excluded: chain 0c residue 198 VAL Chi-restraints excluded: chain 0c residue 201 THR Chi-restraints excluded: chain 0c residue 202 ASP Chi-restraints excluded: chain 0c residue 222 MET Chi-restraints excluded: chain 0d residue 11 SER Chi-restraints excluded: chain 0d residue 14 GLU Chi-restraints excluded: chain 0d residue 106 LEU Chi-restraints excluded: chain 0d residue 126 MET Chi-restraints excluded: chain 0d residue 196 ILE Chi-restraints excluded: chain 0d residue 198 VAL Chi-restraints excluded: chain 0d residue 201 THR Chi-restraints excluded: chain 0d residue 202 ASP Chi-restraints excluded: chain 0d residue 214 LYS Chi-restraints excluded: chain 0d residue 218 TRP Chi-restraints excluded: chain 0d residue 219 ASN Chi-restraints excluded: chain 0d residue 225 LEU Chi-restraints excluded: chain 0d residue 249 GLN Chi-restraints excluded: chain 0d residue 258 LEU Chi-restraints excluded: chain 0e residue 33 SER Chi-restraints excluded: chain 0e residue 42 GLU Chi-restraints excluded: chain 0e residue 141 LEU Chi-restraints excluded: chain 0e residue 160 LEU Chi-restraints excluded: chain 0e residue 202 ASP Chi-restraints excluded: chain 0e residue 215 ASN Chi-restraints excluded: chain 0e residue 225 LEU Chi-restraints excluded: chain 0e residue 249 GLN Chi-restraints excluded: chain 0f residue 11 SER Chi-restraints excluded: chain 0f residue 33 SER Chi-restraints excluded: chain 0f residue 109 TYR Chi-restraints excluded: chain 0f residue 126 MET Chi-restraints excluded: chain 0f residue 144 LEU Chi-restraints excluded: chain 0f residue 152 GLN Chi-restraints excluded: chain 0f residue 170 SER Chi-restraints excluded: chain 0f residue 198 VAL Chi-restraints excluded: chain 0f residue 219 ASN Chi-restraints excluded: chain 0f residue 225 LEU Chi-restraints excluded: chain 0f residue 227 ILE Chi-restraints excluded: chain 0f residue 251 GLU Chi-restraints excluded: chain 0g residue 27 TYR Chi-restraints excluded: chain 0g residue 81 SER Chi-restraints excluded: chain 0g residue 103 GLU Chi-restraints excluded: chain 0g residue 106 LEU Chi-restraints excluded: chain 0g residue 119 VAL Chi-restraints excluded: chain 0g residue 202 ASP Chi-restraints excluded: chain 0g residue 219 ASN Chi-restraints excluded: chain 0g residue 222 MET Chi-restraints excluded: chain 0g residue 225 LEU Chi-restraints excluded: chain 0g residue 249 GLN Chi-restraints excluded: chain 0h residue 160 LEU Chi-restraints excluded: chain 0h residue 218 TRP Chi-restraints excluded: chain 0h residue 221 MET Chi-restraints excluded: chain 0h residue 258 LEU Chi-restraints excluded: chain 0i residue 11 SER Chi-restraints excluded: chain 0i residue 27 TYR Chi-restraints excluded: chain 0i residue 33 SER Chi-restraints excluded: chain 0i residue 103 GLU Chi-restraints excluded: chain 0i residue 117 MET Chi-restraints excluded: chain 0i residue 126 MET Chi-restraints excluded: chain 0i residue 170 SER Chi-restraints excluded: chain 0i residue 202 ASP Chi-restraints excluded: chain 0i residue 225 LEU Chi-restraints excluded: chain 0j residue 11 SER Chi-restraints excluded: chain 0j residue 23 TRP Chi-restraints excluded: chain 0j residue 33 SER Chi-restraints excluded: chain 0j residue 44 LEU Chi-restraints excluded: chain 0j residue 126 MET Chi-restraints excluded: chain 0j residue 159 VAL Chi-restraints excluded: chain 0j residue 160 LEU Chi-restraints excluded: chain 0j residue 200 LYS Chi-restraints excluded: chain 0j residue 202 ASP Chi-restraints excluded: chain 0j residue 218 TRP Chi-restraints excluded: chain 0j residue 219 ASN Chi-restraints excluded: chain 0k residue 77 ASN Chi-restraints excluded: chain 0k residue 160 LEU Chi-restraints excluded: chain 0k residue 170 SER Chi-restraints excluded: chain 0k residue 198 VAL Chi-restraints excluded: chain 0k residue 202 ASP Chi-restraints excluded: chain 0k residue 249 GLN Chi-restraints excluded: chain 0l residue 55 LYS Chi-restraints excluded: chain 0l residue 106 LEU Chi-restraints excluded: chain 0l residue 198 VAL Chi-restraints excluded: chain 0l residue 202 ASP Chi-restraints excluded: chain 0l residue 219 ASN Chi-restraints excluded: chain 0l residue 225 LEU Chi-restraints excluded: chain 0l residue 249 GLN Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 336 random chunks: chunk 211 optimal weight: 0.9980 chunk 283 optimal weight: 0.6980 chunk 81 optimal weight: 0.7980 chunk 245 optimal weight: 0.1980 chunk 39 optimal weight: 1.9990 chunk 74 optimal weight: 0.1980 chunk 266 optimal weight: 0.8980 chunk 111 optimal weight: 0.9980 chunk 274 optimal weight: 0.6980 chunk 33 optimal weight: 0.6980 chunk 49 optimal weight: 0.9980 overall best weight: 0.4980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 0a 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** 0a 269 ASN ** 0b 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0b 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0c 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0c 176 ASN ** 0c 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0d 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0d 151 ASN 0d 152 GLN ** 0d 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 29 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0f 151 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0g 89 GLN ** 0g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0g 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 37 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0h 215 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0i 269 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0j 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 0k 151 ASN ** 0k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 83 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 153 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** 0l 219 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4059 r_free = 0.4059 target = 0.147511 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3841 r_free = 0.3841 target = 0.127006 restraints weight = 65932.616| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3872 r_free = 0.3872 target = 0.129928 restraints weight = 44146.198| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3893 r_free = 0.3893 target = 0.131870 restraints weight = 32809.608| |-----------------------------------------------------------------------------| r_work (final): 0.3886 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6952 moved from start: 0.9151 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.089 27456 Z= 0.290 Angle : 0.763 10.348 37236 Z= 0.403 Chirality : 0.048 0.225 4032 Planarity : 0.004 0.036 4896 Dihedral : 5.477 25.940 3660 Min Nonbonded Distance : 2.020 Molprobity Statistics. All-atom Clashscore : 25.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.86 % Favored : 95.14 % Rotamer: Outliers : 4.15 % Allowed : 30.21 % Favored : 65.64 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.25 (0.15), residues: 3312 helix: 0.86 (0.13), residues: 1680 sheet: -2.32 (0.27), residues: 372 loop : -0.74 (0.17), residues: 1260 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.027 0.002 TRP0b 23 HIS 0.004 0.001 HIS0e 188 PHE 0.035 0.003 PHE0c 280 TYR 0.027 0.002 TYR0b 73 ARG 0.005 0.000 ARG0a 261 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 12088.25 seconds wall clock time: 214 minutes 55.12 seconds (12895.12 seconds total)