Starting phenix.real_space_refine on Sun Mar 24 15:25:41 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfa_25867/03_2024/7tfa_25867.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfa_25867/03_2024/7tfa_25867.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.07 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfa_25867/03_2024/7tfa_25867.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfa_25867/03_2024/7tfa_25867.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfa_25867/03_2024/7tfa_25867.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfa_25867/03_2024/7tfa_25867.pdb" } resolution = 2.07 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= 0.082 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 6 Type Number sf(0) Gaussians Mg 24 5.21 5 S 228 5.16 5 C 27096 2.51 5 N 7296 2.21 5 O 7872 1.98 5 H 120 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "E TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "Q TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "R TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "T TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 272": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "X TYR 414": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.12s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 42636 Number of models: 1 Model: "" Number of chains: 36 Chain: "A" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "B" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "C" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "D" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "E" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "F" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "G" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "H" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "I" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "J" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "K" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "L" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "M" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "N" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "O" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "P" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "Q" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "R" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "S" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "T" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "U" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "V" Number of atoms: 82 Number of conformers: 1 Conformer: "" Number of residues, atoms: 10, 82 Classifications: {'peptide': 10} Incomplete info: {'truncation_to_alanine': 1} Link IDs: {'TRANS': 9} Unresolved non-hydrogen bonds: 3 Unresolved non-hydrogen angles: 4 Unresolved non-hydrogen dihedrals: 2 Unresolved non-hydrogen chiralities: 1 Chain: "W" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "X" Number of atoms: 3449 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3449 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 22} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 80 Unresolved non-hydrogen angles: 100 Unresolved non-hydrogen dihedrals: 60 Unresolved non-hydrogen chiralities: 2 Planarities with less than four sites: {'GLU:plan': 13, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 69 Chain: "B" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "E" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "F" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "J" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "K" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "L" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "Q" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "R" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "S" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "T" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "W" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Chain: "X" Number of atoms: 22 Number of conformers: 1 Conformer: "" Number of residues, atoms: 3, 22 Unusual residues: {' MG': 2} Classifications: {'peptide': 1, 'undetermined': 2} Modifications used: {'COO': 1, 'NH3': 1} Link IDs: {None: 2} Residues with excluded nonbonded symmetry interactions: 12 residue: pdb=" N LEU B 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU B 248 " occ=0.97 residue: pdb=" N LEU E 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU E 248 " occ=0.97 residue: pdb=" N LEU F 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU F 248 " occ=0.97 residue: pdb=" N LEU J 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU J 248 " occ=0.97 residue: pdb=" N LEU K 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU K 248 " occ=0.97 residue: pdb=" N LEU L 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU L 248 " occ=0.97 residue: pdb=" N LEU Q 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU Q 248 " occ=0.97 residue: pdb=" N LEU R 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU R 248 " occ=0.97 residue: pdb=" N LEU S 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU S 248 " occ=0.97 residue: pdb=" N LEU T 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU T 248 " occ=0.97 residue: pdb=" N LEU W 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU W 248 " occ=0.97 residue: pdb=" N LEU X 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU X 248 " occ=0.97 Time building chain proxies: 21.66, per 1000 atoms: 0.51 Number of scatterers: 42636 At special positions: 0 Unit cell: (157.52, 148.72, 122.32, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 6 Type Number sf(0) S 228 16.00 Mg 24 11.99 O 7872 8.00 N 7296 7.00 C 27096 6.00 H 120 1.00 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: 17.74 Conformation dependent library (CDL) restraints added in 7.9 seconds 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 10200 Finding SS restraints... Secondary structure from input PDB file: 204 helices and 24 sheets defined 43.8% alpha, 13.7% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.10 Creating SS restraints... Processing helix chain 'A' and resid 6 through 11 removed outlier: 4.202A pdb=" N ARG A 9 " --> pdb=" O GLU A 6 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 16 Processing helix chain 'B' and resid 40 through 46 Processing helix chain 'B' and resid 53 through 61 removed outlier: 6.591A pdb=" N TYR B 59 " --> pdb=" O ILE B 56 " (cutoff:3.500A) removed outlier: 3.896A pdb=" N VAL B 60 " --> pdb=" O GLU B 57 " (cutoff:3.500A) Processing helix chain 'B' and resid 105 through 119 Processing helix chain 'B' and resid 165 through 178 Processing helix chain 'B' and resid 202 through 223 Processing helix chain 'B' and resid 266 through 279 Processing helix chain 'B' and resid 279 through 288 removed outlier: 4.506A pdb=" N ALA B 285 " --> pdb=" O ARG B 281 " (cutoff:3.500A) removed outlier: 4.925A pdb=" N ILE B 286 " --> pdb=" O ALA B 282 " (cutoff:3.500A) Processing helix chain 'B' and resid 292 through 297 removed outlier: 3.607A pdb=" N ARG B 296 " --> pdb=" O ASN B 292 " (cutoff:3.500A) removed outlier: 3.626A pdb=" N LEU B 297 " --> pdb=" O SER B 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 292 through 297' Processing helix chain 'B' and resid 324 through 328 removed outlier: 3.808A pdb=" N THR B 328 " --> pdb=" O GLY B 325 " (cutoff:3.500A) Processing helix chain 'B' and resid 340 through 359 Processing helix chain 'B' and resid 374 through 381 Processing helix chain 'B' and resid 389 through 400 Processing helix chain 'B' and resid 401 through 408 removed outlier: 3.553A pdb=" N ASP B 405 " --> pdb=" O GLU B 401 " (cutoff:3.500A) Processing helix chain 'B' and resid 408 through 428 removed outlier: 3.577A pdb=" N ALA B 413 " --> pdb=" O ASP B 409 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N TYR B 414 " --> pdb=" O HIS B 410 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR B 428 " --> pdb=" O ASP B 424 " (cutoff:3.500A) Processing helix chain 'B' and resid 431 through 438 Processing helix chain 'C' and resid 6 through 11 removed outlier: 4.234A pdb=" N ARG C 9 " --> pdb=" O GLU C 6 " (cutoff:3.500A) Processing helix chain 'D' and resid 6 through 11 removed outlier: 4.077A pdb=" N ARG D 9 " --> pdb=" O GLU D 6 " (cutoff:3.500A) Processing helix chain 'E' and resid 4 through 16 Processing helix chain 'E' and resid 40 through 46 Processing helix chain 'E' and resid 53 through 61 removed outlier: 6.739A pdb=" N TYR E 59 " --> pdb=" O ILE E 56 " (cutoff:3.500A) removed outlier: 3.786A pdb=" N VAL E 60 " --> pdb=" O GLU E 57 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N ARG E 61 " --> pdb=" O GLY E 58 " (cutoff:3.500A) Processing helix chain 'E' and resid 105 through 119 Processing helix chain 'E' and resid 165 through 178 Processing helix chain 'E' and resid 202 through 223 Processing helix chain 'E' and resid 266 through 279 Processing helix chain 'E' and resid 279 through 288 removed outlier: 4.521A pdb=" N ALA E 285 " --> pdb=" O ARG E 281 " (cutoff:3.500A) removed outlier: 4.915A pdb=" N ILE E 286 " --> pdb=" O ALA E 282 " (cutoff:3.500A) Processing helix chain 'E' and resid 292 through 297 removed outlier: 3.581A pdb=" N ARG E 296 " --> pdb=" O ASN E 292 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU E 297 " --> pdb=" O SER E 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 292 through 297' Processing helix chain 'E' and resid 324 through 328 removed outlier: 3.838A pdb=" N THR E 328 " --> pdb=" O GLY E 325 " (cutoff:3.500A) Processing helix chain 'E' and resid 340 through 359 Processing helix chain 'E' and resid 374 through 381 Processing helix chain 'E' and resid 389 through 400 Processing helix chain 'E' and resid 401 through 408 removed outlier: 3.580A pdb=" N ASP E 405 " --> pdb=" O GLU E 401 " (cutoff:3.500A) Processing helix chain 'E' and resid 408 through 428 removed outlier: 3.568A pdb=" N ALA E 413 " --> pdb=" O ASP E 409 " (cutoff:3.500A) removed outlier: 3.604A pdb=" N TYR E 414 " --> pdb=" O HIS E 410 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR E 428 " --> pdb=" O ASP E 424 " (cutoff:3.500A) Processing helix chain 'E' and resid 431 through 438 Processing helix chain 'F' and resid 4 through 16 Processing helix chain 'F' and resid 40 through 46 Processing helix chain 'F' and resid 53 through 61 removed outlier: 6.662A pdb=" N TYR F 59 " --> pdb=" O ILE F 56 " (cutoff:3.500A) removed outlier: 3.787A pdb=" N VAL F 60 " --> pdb=" O GLU F 57 " (cutoff:3.500A) removed outlier: 3.575A pdb=" N ARG F 61 " --> pdb=" O GLY F 58 " (cutoff:3.500A) Processing helix chain 'F' and resid 105 through 119 Processing helix chain 'F' and resid 165 through 178 Processing helix chain 'F' and resid 202 through 223 Processing helix chain 'F' and resid 266 through 279 Processing helix chain 'F' and resid 279 through 288 removed outlier: 4.522A pdb=" N ALA F 285 " --> pdb=" O ARG F 281 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ILE F 286 " --> pdb=" O ALA F 282 " (cutoff:3.500A) Processing helix chain 'F' and resid 292 through 297 removed outlier: 3.602A pdb=" N ARG F 296 " --> pdb=" O ASN F 292 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU F 297 " --> pdb=" O SER F 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 292 through 297' Processing helix chain 'F' and resid 324 through 328 removed outlier: 3.796A pdb=" N THR F 328 " --> pdb=" O GLY F 325 " (cutoff:3.500A) Processing helix chain 'F' and resid 340 through 359 Processing helix chain 'F' and resid 374 through 381 Processing helix chain 'F' and resid 389 through 400 Processing helix chain 'F' and resid 401 through 408 removed outlier: 3.691A pdb=" N ASP F 405 " --> pdb=" O GLU F 401 " (cutoff:3.500A) Processing helix chain 'F' and resid 408 through 428 removed outlier: 3.554A pdb=" N ALA F 413 " --> pdb=" O ASP F 409 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N TYR F 414 " --> pdb=" O HIS F 410 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N THR F 428 " --> pdb=" O ASP F 424 " (cutoff:3.500A) Processing helix chain 'F' and resid 431 through 438 Processing helix chain 'G' and resid 6 through 11 removed outlier: 4.263A pdb=" N ARG G 9 " --> pdb=" O GLU G 6 " (cutoff:3.500A) Processing helix chain 'H' and resid 6 through 11 removed outlier: 4.274A pdb=" N ARG H 9 " --> pdb=" O GLU H 6 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 11 removed outlier: 4.099A pdb=" N ARG I 9 " --> pdb=" O GLU I 6 " (cutoff:3.500A) Processing helix chain 'J' and resid 4 through 16 Processing helix chain 'J' and resid 40 through 46 Processing helix chain 'J' and resid 53 through 61 removed outlier: 6.590A pdb=" N TYR J 59 " --> pdb=" O ILE J 56 " (cutoff:3.500A) removed outlier: 3.892A pdb=" N VAL J 60 " --> pdb=" O GLU J 57 " (cutoff:3.500A) removed outlier: 3.509A pdb=" N ARG J 61 " --> pdb=" O GLY J 58 " (cutoff:3.500A) Processing helix chain 'J' and resid 105 through 119 Processing helix chain 'J' and resid 165 through 178 Processing helix chain 'J' and resid 202 through 223 Processing helix chain 'J' and resid 266 through 279 Processing helix chain 'J' and resid 279 through 288 removed outlier: 4.509A pdb=" N ALA J 285 " --> pdb=" O ARG J 281 " (cutoff:3.500A) removed outlier: 4.927A pdb=" N ILE J 286 " --> pdb=" O ALA J 282 " (cutoff:3.500A) Processing helix chain 'J' and resid 292 through 297 removed outlier: 3.609A pdb=" N ARG J 296 " --> pdb=" O ASN J 292 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N LEU J 297 " --> pdb=" O SER J 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 292 through 297' Processing helix chain 'J' and resid 324 through 328 removed outlier: 3.808A pdb=" N THR J 328 " --> pdb=" O GLY J 325 " (cutoff:3.500A) Processing helix chain 'J' and resid 340 through 359 Processing helix chain 'J' and resid 374 through 381 Processing helix chain 'J' and resid 389 through 400 Processing helix chain 'J' and resid 401 through 408 removed outlier: 3.554A pdb=" N ASP J 405 " --> pdb=" O GLU J 401 " (cutoff:3.500A) Processing helix chain 'J' and resid 408 through 428 removed outlier: 3.582A pdb=" N ALA J 413 " --> pdb=" O ASP J 409 " (cutoff:3.500A) removed outlier: 3.560A pdb=" N TYR J 414 " --> pdb=" O HIS J 410 " (cutoff:3.500A) removed outlier: 3.688A pdb=" N THR J 428 " --> pdb=" O ASP J 424 " (cutoff:3.500A) Processing helix chain 'J' and resid 431 through 438 Processing helix chain 'K' and resid 4 through 16 Processing helix chain 'K' and resid 40 through 46 Processing helix chain 'K' and resid 53 through 61 removed outlier: 6.728A pdb=" N TYR K 59 " --> pdb=" O ILE K 56 " (cutoff:3.500A) removed outlier: 3.783A pdb=" N VAL K 60 " --> pdb=" O GLU K 57 " (cutoff:3.500A) removed outlier: 3.699A pdb=" N ARG K 61 " --> pdb=" O GLY K 58 " (cutoff:3.500A) Processing helix chain 'K' and resid 105 through 119 Processing helix chain 'K' and resid 165 through 178 Processing helix chain 'K' and resid 202 through 223 Processing helix chain 'K' and resid 266 through 279 Processing helix chain 'K' and resid 279 through 288 removed outlier: 4.512A pdb=" N ALA K 285 " --> pdb=" O ARG K 281 " (cutoff:3.500A) removed outlier: 4.923A pdb=" N ILE K 286 " --> pdb=" O ALA K 282 " (cutoff:3.500A) Processing helix chain 'K' and resid 292 through 297 removed outlier: 3.582A pdb=" N ARG K 296 " --> pdb=" O ASN K 292 " (cutoff:3.500A) removed outlier: 3.612A pdb=" N LEU K 297 " --> pdb=" O SER K 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 292 through 297' Processing helix chain 'K' and resid 324 through 328 removed outlier: 3.839A pdb=" N THR K 328 " --> pdb=" O GLY K 325 " (cutoff:3.500A) Processing helix chain 'K' and resid 340 through 359 Processing helix chain 'K' and resid 374 through 381 Processing helix chain 'K' and resid 389 through 400 Processing helix chain 'K' and resid 401 through 408 removed outlier: 3.607A pdb=" N ASP K 405 " --> pdb=" O GLU K 401 " (cutoff:3.500A) Processing helix chain 'K' and resid 408 through 428 removed outlier: 3.568A pdb=" N ALA K 413 " --> pdb=" O ASP K 409 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N TYR K 414 " --> pdb=" O HIS K 410 " (cutoff:3.500A) removed outlier: 3.686A pdb=" N THR K 428 " --> pdb=" O ASP K 424 " (cutoff:3.500A) Processing helix chain 'K' and resid 431 through 438 Processing helix chain 'L' and resid 4 through 16 Processing helix chain 'L' and resid 40 through 46 Processing helix chain 'L' and resid 53 through 61 removed outlier: 6.589A pdb=" N TYR L 59 " --> pdb=" O ILE L 56 " (cutoff:3.500A) removed outlier: 3.875A pdb=" N VAL L 60 " --> pdb=" O GLU L 57 " (cutoff:3.500A) removed outlier: 3.559A pdb=" N ARG L 61 " --> pdb=" O GLY L 58 " (cutoff:3.500A) Processing helix chain 'L' and resid 105 through 119 Processing helix chain 'L' and resid 165 through 178 removed outlier: 3.541A pdb=" N GLU L 169 " --> pdb=" O ASN L 165 " (cutoff:3.500A) Processing helix chain 'L' and resid 202 through 223 Processing helix chain 'L' and resid 266 through 279 Processing helix chain 'L' and resid 279 through 288 removed outlier: 4.523A pdb=" N ALA L 285 " --> pdb=" O ARG L 281 " (cutoff:3.500A) removed outlier: 4.909A pdb=" N ILE L 286 " --> pdb=" O ALA L 282 " (cutoff:3.500A) Processing helix chain 'L' and resid 292 through 297 removed outlier: 3.602A pdb=" N ARG L 296 " --> pdb=" O ASN L 292 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU L 297 " --> pdb=" O SER L 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 292 through 297' Processing helix chain 'L' and resid 324 through 328 removed outlier: 3.796A pdb=" N THR L 328 " --> pdb=" O GLY L 325 " (cutoff:3.500A) Processing helix chain 'L' and resid 340 through 359 Processing helix chain 'L' and resid 374 through 381 Processing helix chain 'L' and resid 389 through 400 Processing helix chain 'L' and resid 402 through 408 Processing helix chain 'L' and resid 408 through 428 removed outlier: 3.566A pdb=" N ALA L 413 " --> pdb=" O ASP L 409 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TYR L 414 " --> pdb=" O HIS L 410 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N THR L 428 " --> pdb=" O ASP L 424 " (cutoff:3.500A) Processing helix chain 'L' and resid 431 through 438 Processing helix chain 'M' and resid 6 through 11 removed outlier: 4.273A pdb=" N ARG M 9 " --> pdb=" O GLU M 6 " (cutoff:3.500A) Processing helix chain 'N' and resid 6 through 11 removed outlier: 4.126A pdb=" N ARG N 9 " --> pdb=" O GLU N 6 " (cutoff:3.500A) Processing helix chain 'O' and resid 6 through 11 removed outlier: 4.152A pdb=" N ARG O 9 " --> pdb=" O GLU O 6 " (cutoff:3.500A) Processing helix chain 'P' and resid 6 through 11 removed outlier: 4.173A pdb=" N ARG P 9 " --> pdb=" O GLU P 6 " (cutoff:3.500A) Processing helix chain 'Q' and resid 4 through 16 Processing helix chain 'Q' and resid 40 through 46 Processing helix chain 'Q' and resid 53 through 61 removed outlier: 6.728A pdb=" N TYR Q 59 " --> pdb=" O ILE Q 56 " (cutoff:3.500A) removed outlier: 3.782A pdb=" N VAL Q 60 " --> pdb=" O GLU Q 57 " (cutoff:3.500A) removed outlier: 3.695A pdb=" N ARG Q 61 " --> pdb=" O GLY Q 58 " (cutoff:3.500A) Processing helix chain 'Q' and resid 105 through 119 Processing helix chain 'Q' and resid 165 through 178 Processing helix chain 'Q' and resid 202 through 223 Processing helix chain 'Q' and resid 266 through 279 Processing helix chain 'Q' and resid 279 through 288 removed outlier: 4.520A pdb=" N ALA Q 285 " --> pdb=" O ARG Q 281 " (cutoff:3.500A) removed outlier: 4.918A pdb=" N ILE Q 286 " --> pdb=" O ALA Q 282 " (cutoff:3.500A) Processing helix chain 'Q' and resid 292 through 297 removed outlier: 3.581A pdb=" N ARG Q 296 " --> pdb=" O ASN Q 292 " (cutoff:3.500A) removed outlier: 3.614A pdb=" N LEU Q 297 " --> pdb=" O SER Q 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 292 through 297' Processing helix chain 'Q' and resid 324 through 328 removed outlier: 3.838A pdb=" N THR Q 328 " --> pdb=" O GLY Q 325 " (cutoff:3.500A) Processing helix chain 'Q' and resid 340 through 358 Processing helix chain 'Q' and resid 374 through 381 Processing helix chain 'Q' and resid 389 through 400 Processing helix chain 'Q' and resid 401 through 408 removed outlier: 3.579A pdb=" N ASP Q 405 " --> pdb=" O GLU Q 401 " (cutoff:3.500A) Processing helix chain 'Q' and resid 408 through 428 removed outlier: 3.570A pdb=" N ALA Q 413 " --> pdb=" O ASP Q 409 " (cutoff:3.500A) removed outlier: 3.579A pdb=" N TYR Q 414 " --> pdb=" O HIS Q 410 " (cutoff:3.500A) removed outlier: 3.683A pdb=" N THR Q 428 " --> pdb=" O ASP Q 424 " (cutoff:3.500A) Processing helix chain 'Q' and resid 431 through 438 Processing helix chain 'R' and resid 4 through 16 Processing helix chain 'R' and resid 40 through 46 Processing helix chain 'R' and resid 53 through 61 removed outlier: 6.667A pdb=" N TYR R 59 " --> pdb=" O ILE R 56 " (cutoff:3.500A) removed outlier: 3.804A pdb=" N VAL R 60 " --> pdb=" O GLU R 57 " (cutoff:3.500A) removed outlier: 3.558A pdb=" N ARG R 61 " --> pdb=" O GLY R 58 " (cutoff:3.500A) Processing helix chain 'R' and resid 105 through 119 Processing helix chain 'R' and resid 165 through 178 removed outlier: 3.549A pdb=" N GLU R 169 " --> pdb=" O ASN R 165 " (cutoff:3.500A) Processing helix chain 'R' and resid 202 through 223 Processing helix chain 'R' and resid 266 through 279 Processing helix chain 'R' and resid 279 through 288 removed outlier: 4.525A pdb=" N ALA R 285 " --> pdb=" O ARG R 281 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ILE R 286 " --> pdb=" O ALA R 282 " (cutoff:3.500A) Processing helix chain 'R' and resid 292 through 297 removed outlier: 3.602A pdb=" N ARG R 296 " --> pdb=" O ASN R 292 " (cutoff:3.500A) removed outlier: 3.615A pdb=" N LEU R 297 " --> pdb=" O SER R 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 292 through 297' Processing helix chain 'R' and resid 324 through 328 removed outlier: 3.795A pdb=" N THR R 328 " --> pdb=" O GLY R 325 " (cutoff:3.500A) Processing helix chain 'R' and resid 340 through 359 Processing helix chain 'R' and resid 374 through 381 Processing helix chain 'R' and resid 389 through 400 Processing helix chain 'R' and resid 401 through 408 removed outlier: 3.691A pdb=" N ASP R 405 " --> pdb=" O GLU R 401 " (cutoff:3.500A) Processing helix chain 'R' and resid 408 through 428 removed outlier: 3.554A pdb=" N ALA R 413 " --> pdb=" O ASP R 409 " (cutoff:3.500A) removed outlier: 3.565A pdb=" N TYR R 414 " --> pdb=" O HIS R 410 " (cutoff:3.500A) removed outlier: 3.672A pdb=" N THR R 428 " --> pdb=" O ASP R 424 " (cutoff:3.500A) Processing helix chain 'R' and resid 431 through 438 Processing helix chain 'S' and resid 4 through 16 Processing helix chain 'S' and resid 40 through 46 Processing helix chain 'S' and resid 53 through 61 removed outlier: 6.596A pdb=" N TYR S 59 " --> pdb=" O ILE S 56 " (cutoff:3.500A) removed outlier: 3.882A pdb=" N VAL S 60 " --> pdb=" O GLU S 57 " (cutoff:3.500A) removed outlier: 3.524A pdb=" N ARG S 61 " --> pdb=" O GLY S 58 " (cutoff:3.500A) Processing helix chain 'S' and resid 105 through 119 Processing helix chain 'S' and resid 165 through 178 Processing helix chain 'S' and resid 202 through 223 Processing helix chain 'S' and resid 266 through 279 Processing helix chain 'S' and resid 279 through 288 removed outlier: 4.492A pdb=" N ALA S 285 " --> pdb=" O ARG S 281 " (cutoff:3.500A) removed outlier: 4.913A pdb=" N ILE S 286 " --> pdb=" O ALA S 282 " (cutoff:3.500A) Processing helix chain 'S' and resid 292 through 297 removed outlier: 3.609A pdb=" N ARG S 296 " --> pdb=" O ASN S 292 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N LEU S 297 " --> pdb=" O SER S 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 292 through 297' Processing helix chain 'S' and resid 324 through 328 removed outlier: 3.790A pdb=" N THR S 328 " --> pdb=" O GLY S 325 " (cutoff:3.500A) Processing helix chain 'S' and resid 340 through 359 Processing helix chain 'S' and resid 374 through 381 Processing helix chain 'S' and resid 389 through 400 Processing helix chain 'S' and resid 401 through 408 removed outlier: 3.555A pdb=" N ASP S 405 " --> pdb=" O GLU S 401 " (cutoff:3.500A) Processing helix chain 'S' and resid 408 through 428 removed outlier: 3.576A pdb=" N ALA S 413 " --> pdb=" O ASP S 409 " (cutoff:3.500A) removed outlier: 3.569A pdb=" N TYR S 414 " --> pdb=" O HIS S 410 " (cutoff:3.500A) removed outlier: 3.698A pdb=" N THR S 428 " --> pdb=" O ASP S 424 " (cutoff:3.500A) Processing helix chain 'S' and resid 431 through 438 Processing helix chain 'T' and resid 4 through 16 Processing helix chain 'T' and resid 40 through 46 Processing helix chain 'T' and resid 53 through 61 removed outlier: 6.589A pdb=" N TYR T 59 " --> pdb=" O ILE T 56 " (cutoff:3.500A) removed outlier: 3.873A pdb=" N VAL T 60 " --> pdb=" O GLU T 57 " (cutoff:3.500A) removed outlier: 3.553A pdb=" N ARG T 61 " --> pdb=" O GLY T 58 " (cutoff:3.500A) Processing helix chain 'T' and resid 105 through 119 Processing helix chain 'T' and resid 165 through 178 removed outlier: 3.542A pdb=" N GLU T 169 " --> pdb=" O ASN T 165 " (cutoff:3.500A) Processing helix chain 'T' and resid 202 through 223 Processing helix chain 'T' and resid 266 through 279 Processing helix chain 'T' and resid 279 through 288 removed outlier: 4.509A pdb=" N ALA T 285 " --> pdb=" O ARG T 281 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ILE T 286 " --> pdb=" O ALA T 282 " (cutoff:3.500A) Processing helix chain 'T' and resid 292 through 297 removed outlier: 3.597A pdb=" N ARG T 296 " --> pdb=" O ASN T 292 " (cutoff:3.500A) removed outlier: 3.595A pdb=" N LEU T 297 " --> pdb=" O SER T 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 292 through 297' Processing helix chain 'T' and resid 324 through 328 removed outlier: 3.795A pdb=" N THR T 328 " --> pdb=" O GLY T 325 " (cutoff:3.500A) Processing helix chain 'T' and resid 340 through 359 Processing helix chain 'T' and resid 374 through 381 Processing helix chain 'T' and resid 389 through 400 Processing helix chain 'T' and resid 402 through 408 Processing helix chain 'T' and resid 408 through 428 removed outlier: 3.568A pdb=" N ALA T 413 " --> pdb=" O ASP T 409 " (cutoff:3.500A) removed outlier: 3.570A pdb=" N TYR T 414 " --> pdb=" O HIS T 410 " (cutoff:3.500A) removed outlier: 3.667A pdb=" N THR T 428 " --> pdb=" O ASP T 424 " (cutoff:3.500A) Processing helix chain 'T' and resid 431 through 438 Processing helix chain 'U' and resid 6 through 11 removed outlier: 4.293A pdb=" N ARG U 9 " --> pdb=" O GLU U 6 " (cutoff:3.500A) Processing helix chain 'V' and resid 6 through 11 removed outlier: 4.281A pdb=" N ARG V 9 " --> pdb=" O GLU V 6 " (cutoff:3.500A) Processing helix chain 'W' and resid 4 through 16 Processing helix chain 'W' and resid 40 through 46 Processing helix chain 'W' and resid 53 through 61 removed outlier: 6.587A pdb=" N TYR W 59 " --> pdb=" O ILE W 56 " (cutoff:3.500A) removed outlier: 3.879A pdb=" N VAL W 60 " --> pdb=" O GLU W 57 " (cutoff:3.500A) Processing helix chain 'W' and resid 105 through 119 Processing helix chain 'W' and resid 165 through 178 Processing helix chain 'W' and resid 202 through 223 Processing helix chain 'W' and resid 266 through 279 Processing helix chain 'W' and resid 279 through 288 removed outlier: 4.496A pdb=" N ALA W 285 " --> pdb=" O ARG W 281 " (cutoff:3.500A) removed outlier: 4.911A pdb=" N ILE W 286 " --> pdb=" O ALA W 282 " (cutoff:3.500A) Processing helix chain 'W' and resid 292 through 297 removed outlier: 3.607A pdb=" N ARG W 296 " --> pdb=" O ASN W 292 " (cutoff:3.500A) removed outlier: 3.628A pdb=" N LEU W 297 " --> pdb=" O SER W 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 292 through 297' Processing helix chain 'W' and resid 324 through 328 removed outlier: 3.809A pdb=" N THR W 328 " --> pdb=" O GLY W 325 " (cutoff:3.500A) Processing helix chain 'W' and resid 340 through 359 Processing helix chain 'W' and resid 374 through 381 Processing helix chain 'W' and resid 389 through 400 Processing helix chain 'W' and resid 401 through 408 removed outlier: 3.555A pdb=" N ASP W 405 " --> pdb=" O GLU W 401 " (cutoff:3.500A) Processing helix chain 'W' and resid 408 through 428 removed outlier: 3.589A pdb=" N ALA W 413 " --> pdb=" O ASP W 409 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR W 414 " --> pdb=" O HIS W 410 " (cutoff:3.500A) removed outlier: 3.687A pdb=" N THR W 428 " --> pdb=" O ASP W 424 " (cutoff:3.500A) Processing helix chain 'W' and resid 431 through 438 Processing helix chain 'X' and resid 4 through 16 Processing helix chain 'X' and resid 40 through 46 Processing helix chain 'X' and resid 53 through 61 removed outlier: 6.751A pdb=" N TYR X 59 " --> pdb=" O ILE X 56 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL X 60 " --> pdb=" O GLU X 57 " (cutoff:3.500A) removed outlier: 3.705A pdb=" N ARG X 61 " --> pdb=" O GLY X 58 " (cutoff:3.500A) Processing helix chain 'X' and resid 105 through 119 Processing helix chain 'X' and resid 165 through 178 Processing helix chain 'X' and resid 202 through 223 Processing helix chain 'X' and resid 266 through 279 Processing helix chain 'X' and resid 279 through 288 removed outlier: 4.478A pdb=" N ALA X 285 " --> pdb=" O ARG X 281 " (cutoff:3.500A) removed outlier: 4.845A pdb=" N ILE X 286 " --> pdb=" O ALA X 282 " (cutoff:3.500A) Processing helix chain 'X' and resid 292 through 297 removed outlier: 3.589A pdb=" N ARG X 296 " --> pdb=" O ASN X 292 " (cutoff:3.500A) removed outlier: 3.613A pdb=" N LEU X 297 " --> pdb=" O SER X 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 292 through 297' Processing helix chain 'X' and resid 324 through 328 removed outlier: 3.701A pdb=" N THR X 328 " --> pdb=" O GLY X 325 " (cutoff:3.500A) Processing helix chain 'X' and resid 340 through 359 Processing helix chain 'X' and resid 374 through 381 Processing helix chain 'X' and resid 389 through 400 Processing helix chain 'X' and resid 401 through 408 removed outlier: 3.595A pdb=" N ASP X 405 " --> pdb=" O GLU X 401 " (cutoff:3.500A) Processing helix chain 'X' and resid 408 through 428 removed outlier: 3.546A pdb=" N ALA X 413 " --> pdb=" O ASP X 409 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N TYR X 414 " --> pdb=" O HIS X 410 " (cutoff:3.500A) removed outlier: 3.691A pdb=" N THR X 428 " --> pdb=" O ASP X 424 " (cutoff:3.500A) Processing helix chain 'X' and resid 431 through 438 Processing sheet with id=AA1, first strand: chain 'B' and resid 31 through 37 removed outlier: 4.829A pdb=" N VAL B 17 " --> pdb=" O ARG B 86 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N ALA B 88 " --> pdb=" O VAL B 17 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N PHE B 19 " --> pdb=" O ALA B 88 " (cutoff:3.500A) removed outlier: 7.793A pdb=" N LEU B 90 " --> pdb=" O PHE B 19 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N ARG B 21 " --> pdb=" O LEU B 90 " (cutoff:3.500A) removed outlier: 6.893A pdb=" N CYS B 92 " --> pdb=" O ARG B 21 " (cutoff:3.500A) removed outlier: 6.597A pdb=" N GLN B 23 " --> pdb=" O CYS B 92 " (cutoff:3.500A) removed outlier: 8.109A pdb=" N ILE B 94 " --> pdb=" O GLN B 23 " (cutoff:3.500A) removed outlier: 10.333A pdb=" N THR B 25 " --> pdb=" O ILE B 94 " (cutoff:3.500A) removed outlier: 11.856A pdb=" N VAL B 87 " --> pdb=" O TRP B 76 " (cutoff:3.500A) removed outlier: 10.512A pdb=" N TRP B 76 " --> pdb=" O VAL B 87 " (cutoff:3.500A) removed outlier: 10.234A pdb=" N ARG B 89 " --> pdb=" O ASP B 74 " (cutoff:3.500A) removed outlier: 8.331A pdb=" N ASP B 74 " --> pdb=" O ARG B 89 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ILE B 91 " --> pdb=" O ASP B 72 " (cutoff:3.500A) removed outlier: 4.759A pdb=" N MET B 49 " --> pdb=" O LEU B 69 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 124 through 138 removed outlier: 7.190A pdb=" N LEU B 135 " --> pdb=" O GLU B 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N GLU B 147 " --> pdb=" O LEU B 135 " (cutoff:3.500A) removed outlier: 5.041A pdb=" N LYS B 137 " --> pdb=" O THR B 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 144 through 148 current: chain 'B' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'B' and resid 192 through 197 current: chain 'B' and resid 318 through 319 Processing sheet with id=AA3, first strand: chain 'E' and resid 31 through 37 removed outlier: 4.793A pdb=" N VAL E 17 " --> pdb=" O ARG E 86 " (cutoff:3.500A) removed outlier: 7.286A pdb=" N ALA E 88 " --> pdb=" O VAL E 17 " (cutoff:3.500A) removed outlier: 6.328A pdb=" N PHE E 19 " --> pdb=" O ALA E 88 " (cutoff:3.500A) removed outlier: 7.799A pdb=" N LEU E 90 " --> pdb=" O PHE E 19 " (cutoff:3.500A) removed outlier: 6.100A pdb=" N ARG E 21 " --> pdb=" O LEU E 90 " (cutoff:3.500A) removed outlier: 6.864A pdb=" N CYS E 92 " --> pdb=" O ARG E 21 " (cutoff:3.500A) removed outlier: 6.591A pdb=" N GLN E 23 " --> pdb=" O CYS E 92 " (cutoff:3.500A) removed outlier: 8.136A pdb=" N ILE E 94 " --> pdb=" O GLN E 23 " (cutoff:3.500A) removed outlier: 10.364A pdb=" N THR E 25 " --> pdb=" O ILE E 94 " (cutoff:3.500A) removed outlier: 11.868A pdb=" N VAL E 87 " --> pdb=" O TRP E 76 " (cutoff:3.500A) removed outlier: 10.521A pdb=" N TRP E 76 " --> pdb=" O VAL E 87 " (cutoff:3.500A) removed outlier: 10.271A pdb=" N ARG E 89 " --> pdb=" O ASP E 74 " (cutoff:3.500A) removed outlier: 8.327A pdb=" N ASP E 74 " --> pdb=" O ARG E 89 " (cutoff:3.500A) removed outlier: 4.592A pdb=" N ILE E 91 " --> pdb=" O ASP E 72 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N MET E 49 " --> pdb=" O LEU E 69 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'E' and resid 124 through 138 removed outlier: 7.237A pdb=" N LEU E 135 " --> pdb=" O GLU E 147 " (cutoff:3.500A) removed outlier: 6.997A pdb=" N GLU E 147 " --> pdb=" O LEU E 135 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N LYS E 137 " --> pdb=" O THR E 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 144 through 148 current: chain 'E' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'E' and resid 192 through 197 current: chain 'E' and resid 318 through 319 Processing sheet with id=AA5, first strand: chain 'F' and resid 31 through 37 removed outlier: 4.814A pdb=" N VAL F 17 " --> pdb=" O ARG F 86 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N ALA F 88 " --> pdb=" O VAL F 17 " (cutoff:3.500A) removed outlier: 6.309A pdb=" N PHE F 19 " --> pdb=" O ALA F 88 " (cutoff:3.500A) removed outlier: 7.789A pdb=" N LEU F 90 " --> pdb=" O PHE F 19 " (cutoff:3.500A) removed outlier: 6.073A pdb=" N ARG F 21 " --> pdb=" O LEU F 90 " (cutoff:3.500A) removed outlier: 6.877A pdb=" N CYS F 92 " --> pdb=" O ARG F 21 " (cutoff:3.500A) removed outlier: 6.573A pdb=" N GLN F 23 " --> pdb=" O CYS F 92 " (cutoff:3.500A) removed outlier: 8.138A pdb=" N ILE F 94 " --> pdb=" O GLN F 23 " (cutoff:3.500A) removed outlier: 10.383A pdb=" N THR F 25 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 11.848A pdb=" N VAL F 87 " --> pdb=" O TRP F 76 " (cutoff:3.500A) removed outlier: 10.503A pdb=" N TRP F 76 " --> pdb=" O VAL F 87 " (cutoff:3.500A) removed outlier: 10.268A pdb=" N ARG F 89 " --> pdb=" O ASP F 74 " (cutoff:3.500A) removed outlier: 8.301A pdb=" N ASP F 74 " --> pdb=" O ARG F 89 " (cutoff:3.500A) removed outlier: 4.632A pdb=" N ILE F 91 " --> pdb=" O ASP F 72 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N MET F 49 " --> pdb=" O LEU F 69 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'F' and resid 124 through 138 removed outlier: 7.246A pdb=" N LEU F 135 " --> pdb=" O GLU F 147 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N GLU F 147 " --> pdb=" O LEU F 135 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N LYS F 137 " --> pdb=" O THR F 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 144 through 148 current: chain 'F' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'F' and resid 192 through 197 current: chain 'F' and resid 318 through 319 Processing sheet with id=AA7, first strand: chain 'J' and resid 31 through 37 removed outlier: 4.828A pdb=" N VAL J 17 " --> pdb=" O ARG J 86 " (cutoff:3.500A) removed outlier: 7.315A pdb=" N ALA J 88 " --> pdb=" O VAL J 17 " (cutoff:3.500A) removed outlier: 6.326A pdb=" N PHE J 19 " --> pdb=" O ALA J 88 " (cutoff:3.500A) removed outlier: 7.793A pdb=" N LEU J 90 " --> pdb=" O PHE J 19 " (cutoff:3.500A) removed outlier: 6.072A pdb=" N ARG J 21 " --> pdb=" O LEU J 90 " (cutoff:3.500A) removed outlier: 6.912A pdb=" N CYS J 92 " --> pdb=" O ARG J 21 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N GLN J 23 " --> pdb=" O CYS J 92 " (cutoff:3.500A) removed outlier: 8.109A pdb=" N ILE J 94 " --> pdb=" O GLN J 23 " (cutoff:3.500A) removed outlier: 10.334A pdb=" N THR J 25 " --> pdb=" O ILE J 94 " (cutoff:3.500A) removed outlier: 11.858A pdb=" N VAL J 87 " --> pdb=" O TRP J 76 " (cutoff:3.500A) removed outlier: 10.512A pdb=" N TRP J 76 " --> pdb=" O VAL J 87 " (cutoff:3.500A) removed outlier: 10.233A pdb=" N ARG J 89 " --> pdb=" O ASP J 74 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N ASP J 74 " --> pdb=" O ARG J 89 " (cutoff:3.500A) removed outlier: 4.566A pdb=" N ILE J 91 " --> pdb=" O ASP J 72 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N MET J 49 " --> pdb=" O LEU J 69 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'J' and resid 124 through 138 removed outlier: 7.191A pdb=" N LEU J 135 " --> pdb=" O GLU J 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N GLU J 147 " --> pdb=" O LEU J 135 " (cutoff:3.500A) removed outlier: 5.042A pdb=" N LYS J 137 " --> pdb=" O THR J 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 144 through 148 current: chain 'J' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'J' and resid 192 through 197 current: chain 'J' and resid 318 through 319 Processing sheet with id=AA9, first strand: chain 'K' and resid 31 through 37 removed outlier: 4.812A pdb=" N VAL K 17 " --> pdb=" O ARG K 86 " (cutoff:3.500A) removed outlier: 7.264A pdb=" N ALA K 88 " --> pdb=" O VAL K 17 " (cutoff:3.500A) removed outlier: 6.331A pdb=" N PHE K 19 " --> pdb=" O ALA K 88 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LEU K 90 " --> pdb=" O PHE K 19 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N ARG K 21 " --> pdb=" O LEU K 90 " (cutoff:3.500A) removed outlier: 6.879A pdb=" N CYS K 92 " --> pdb=" O ARG K 21 " (cutoff:3.500A) removed outlier: 6.599A pdb=" N GLN K 23 " --> pdb=" O CYS K 92 " (cutoff:3.500A) removed outlier: 8.139A pdb=" N ILE K 94 " --> pdb=" O GLN K 23 " (cutoff:3.500A) removed outlier: 10.368A pdb=" N THR K 25 " --> pdb=" O ILE K 94 " (cutoff:3.500A) removed outlier: 11.865A pdb=" N VAL K 87 " --> pdb=" O TRP K 76 " (cutoff:3.500A) removed outlier: 10.525A pdb=" N TRP K 76 " --> pdb=" O VAL K 87 " (cutoff:3.500A) removed outlier: 10.273A pdb=" N ARG K 89 " --> pdb=" O ASP K 74 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N ASP K 74 " --> pdb=" O ARG K 89 " (cutoff:3.500A) removed outlier: 4.598A pdb=" N ILE K 91 " --> pdb=" O ASP K 72 " (cutoff:3.500A) removed outlier: 4.677A pdb=" N MET K 49 " --> pdb=" O LEU K 69 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'K' and resid 124 through 138 removed outlier: 7.221A pdb=" N LEU K 135 " --> pdb=" O GLU K 147 " (cutoff:3.500A) removed outlier: 6.988A pdb=" N GLU K 147 " --> pdb=" O LEU K 135 " (cutoff:3.500A) removed outlier: 5.034A pdb=" N LYS K 137 " --> pdb=" O THR K 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 144 through 148 current: chain 'K' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'K' and resid 192 through 197 current: chain 'K' and resid 318 through 319 Processing sheet with id=AB2, first strand: chain 'L' and resid 31 through 37 removed outlier: 4.818A pdb=" N VAL L 17 " --> pdb=" O ARG L 86 " (cutoff:3.500A) removed outlier: 7.265A pdb=" N ALA L 88 " --> pdb=" O VAL L 17 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N PHE L 19 " --> pdb=" O ALA L 88 " (cutoff:3.500A) removed outlier: 7.786A pdb=" N LEU L 90 " --> pdb=" O PHE L 19 " (cutoff:3.500A) removed outlier: 6.070A pdb=" N ARG L 21 " --> pdb=" O LEU L 90 " (cutoff:3.500A) removed outlier: 6.873A pdb=" N CYS L 92 " --> pdb=" O ARG L 21 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N GLN L 23 " --> pdb=" O CYS L 92 " (cutoff:3.500A) removed outlier: 8.149A pdb=" N ILE L 94 " --> pdb=" O GLN L 23 " (cutoff:3.500A) removed outlier: 10.374A pdb=" N THR L 25 " --> pdb=" O ILE L 94 " (cutoff:3.500A) removed outlier: 11.850A pdb=" N VAL L 87 " --> pdb=" O TRP L 76 " (cutoff:3.500A) removed outlier: 10.504A pdb=" N TRP L 76 " --> pdb=" O VAL L 87 " (cutoff:3.500A) removed outlier: 10.269A pdb=" N ARG L 89 " --> pdb=" O ASP L 74 " (cutoff:3.500A) removed outlier: 8.302A pdb=" N ASP L 74 " --> pdb=" O ARG L 89 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N ILE L 91 " --> pdb=" O ASP L 72 " (cutoff:3.500A) removed outlier: 4.767A pdb=" N MET L 49 " --> pdb=" O LEU L 69 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'L' and resid 124 through 138 removed outlier: 7.245A pdb=" N LEU L 135 " --> pdb=" O GLU L 147 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N GLU L 147 " --> pdb=" O LEU L 135 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N LYS L 137 " --> pdb=" O THR L 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 144 through 148 current: chain 'L' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'L' and resid 192 through 197 current: chain 'L' and resid 318 through 319 Processing sheet with id=AB4, first strand: chain 'Q' and resid 31 through 37 removed outlier: 4.809A pdb=" N VAL Q 17 " --> pdb=" O ARG Q 86 " (cutoff:3.500A) removed outlier: 7.287A pdb=" N ALA Q 88 " --> pdb=" O VAL Q 17 " (cutoff:3.500A) removed outlier: 6.334A pdb=" N PHE Q 19 " --> pdb=" O ALA Q 88 " (cutoff:3.500A) removed outlier: 7.808A pdb=" N LEU Q 90 " --> pdb=" O PHE Q 19 " (cutoff:3.500A) removed outlier: 6.106A pdb=" N ARG Q 21 " --> pdb=" O LEU Q 90 " (cutoff:3.500A) removed outlier: 6.856A pdb=" N CYS Q 92 " --> pdb=" O ARG Q 21 " (cutoff:3.500A) removed outlier: 6.577A pdb=" N GLN Q 23 " --> pdb=" O CYS Q 92 " (cutoff:3.500A) removed outlier: 8.129A pdb=" N ILE Q 94 " --> pdb=" O GLN Q 23 " (cutoff:3.500A) removed outlier: 10.359A pdb=" N THR Q 25 " --> pdb=" O ILE Q 94 " (cutoff:3.500A) removed outlier: 11.861A pdb=" N VAL Q 87 " --> pdb=" O TRP Q 76 " (cutoff:3.500A) removed outlier: 10.515A pdb=" N TRP Q 76 " --> pdb=" O VAL Q 87 " (cutoff:3.500A) removed outlier: 10.270A pdb=" N ARG Q 89 " --> pdb=" O ASP Q 74 " (cutoff:3.500A) removed outlier: 8.325A pdb=" N ASP Q 74 " --> pdb=" O ARG Q 89 " (cutoff:3.500A) removed outlier: 4.596A pdb=" N ILE Q 91 " --> pdb=" O ASP Q 72 " (cutoff:3.500A) removed outlier: 4.731A pdb=" N MET Q 49 " --> pdb=" O LEU Q 69 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'Q' and resid 124 through 138 removed outlier: 7.236A pdb=" N LEU Q 135 " --> pdb=" O GLU Q 147 " (cutoff:3.500A) removed outlier: 6.996A pdb=" N GLU Q 147 " --> pdb=" O LEU Q 135 " (cutoff:3.500A) removed outlier: 5.035A pdb=" N LYS Q 137 " --> pdb=" O THR Q 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 144 through 148 current: chain 'Q' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'Q' and resid 192 through 197 current: chain 'Q' and resid 318 through 319 Processing sheet with id=AB6, first strand: chain 'R' and resid 31 through 37 removed outlier: 4.815A pdb=" N VAL R 17 " --> pdb=" O ARG R 86 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA R 88 " --> pdb=" O VAL R 17 " (cutoff:3.500A) removed outlier: 6.311A pdb=" N PHE R 19 " --> pdb=" O ALA R 88 " (cutoff:3.500A) removed outlier: 7.792A pdb=" N LEU R 90 " --> pdb=" O PHE R 19 " (cutoff:3.500A) removed outlier: 6.074A pdb=" N ARG R 21 " --> pdb=" O LEU R 90 " (cutoff:3.500A) removed outlier: 6.878A pdb=" N CYS R 92 " --> pdb=" O ARG R 21 " (cutoff:3.500A) removed outlier: 6.575A pdb=" N GLN R 23 " --> pdb=" O CYS R 92 " (cutoff:3.500A) removed outlier: 8.138A pdb=" N ILE R 94 " --> pdb=" O GLN R 23 " (cutoff:3.500A) removed outlier: 10.383A pdb=" N THR R 25 " --> pdb=" O ILE R 94 " (cutoff:3.500A) removed outlier: 11.848A pdb=" N VAL R 87 " --> pdb=" O TRP R 76 " (cutoff:3.500A) removed outlier: 10.502A pdb=" N TRP R 76 " --> pdb=" O VAL R 87 " (cutoff:3.500A) removed outlier: 10.268A pdb=" N ARG R 89 " --> pdb=" O ASP R 74 " (cutoff:3.500A) removed outlier: 8.302A pdb=" N ASP R 74 " --> pdb=" O ARG R 89 " (cutoff:3.500A) removed outlier: 4.631A pdb=" N ILE R 91 " --> pdb=" O ASP R 72 " (cutoff:3.500A) removed outlier: 4.764A pdb=" N MET R 49 " --> pdb=" O LEU R 69 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'R' and resid 124 through 138 removed outlier: 7.243A pdb=" N LEU R 135 " --> pdb=" O GLU R 147 " (cutoff:3.500A) removed outlier: 6.990A pdb=" N GLU R 147 " --> pdb=" O LEU R 135 " (cutoff:3.500A) removed outlier: 5.051A pdb=" N LYS R 137 " --> pdb=" O THR R 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 144 through 148 current: chain 'R' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'R' and resid 192 through 197 current: chain 'R' and resid 318 through 319 Processing sheet with id=AB8, first strand: chain 'S' and resid 31 through 37 removed outlier: 4.835A pdb=" N VAL S 17 " --> pdb=" O ARG S 86 " (cutoff:3.500A) removed outlier: 7.313A pdb=" N ALA S 88 " --> pdb=" O VAL S 17 " (cutoff:3.500A) removed outlier: 6.336A pdb=" N PHE S 19 " --> pdb=" O ALA S 88 " (cutoff:3.500A) removed outlier: 7.807A pdb=" N LEU S 90 " --> pdb=" O PHE S 19 " (cutoff:3.500A) removed outlier: 6.076A pdb=" N ARG S 21 " --> pdb=" O LEU S 90 " (cutoff:3.500A) removed outlier: 6.901A pdb=" N CYS S 92 " --> pdb=" O ARG S 21 " (cutoff:3.500A) removed outlier: 6.623A pdb=" N GLN S 23 " --> pdb=" O CYS S 92 " (cutoff:3.500A) removed outlier: 8.127A pdb=" N ILE S 94 " --> pdb=" O GLN S 23 " (cutoff:3.500A) removed outlier: 10.344A pdb=" N THR S 25 " --> pdb=" O ILE S 94 " (cutoff:3.500A) removed outlier: 11.870A pdb=" N VAL S 87 " --> pdb=" O TRP S 76 " (cutoff:3.500A) removed outlier: 10.519A pdb=" N TRP S 76 " --> pdb=" O VAL S 87 " (cutoff:3.500A) removed outlier: 10.238A pdb=" N ARG S 89 " --> pdb=" O ASP S 74 " (cutoff:3.500A) removed outlier: 8.341A pdb=" N ASP S 74 " --> pdb=" O ARG S 89 " (cutoff:3.500A) removed outlier: 4.582A pdb=" N ILE S 91 " --> pdb=" O ASP S 72 " (cutoff:3.500A) removed outlier: 4.752A pdb=" N MET S 49 " --> pdb=" O LEU S 69 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'S' and resid 124 through 138 removed outlier: 7.182A pdb=" N LEU S 135 " --> pdb=" O GLU S 147 " (cutoff:3.500A) removed outlier: 6.984A pdb=" N GLU S 147 " --> pdb=" O LEU S 135 " (cutoff:3.500A) removed outlier: 5.031A pdb=" N LYS S 137 " --> pdb=" O THR S 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'S' and resid 144 through 148 current: chain 'S' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'S' and resid 192 through 197 current: chain 'S' and resid 318 through 319 Processing sheet with id=AC1, first strand: chain 'T' and resid 31 through 37 removed outlier: 4.819A pdb=" N VAL T 17 " --> pdb=" O ARG T 86 " (cutoff:3.500A) removed outlier: 7.268A pdb=" N ALA T 88 " --> pdb=" O VAL T 17 " (cutoff:3.500A) removed outlier: 6.306A pdb=" N PHE T 19 " --> pdb=" O ALA T 88 " (cutoff:3.500A) removed outlier: 7.785A pdb=" N LEU T 90 " --> pdb=" O PHE T 19 " (cutoff:3.500A) removed outlier: 6.069A pdb=" N ARG T 21 " --> pdb=" O LEU T 90 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N CYS T 92 " --> pdb=" O ARG T 21 " (cutoff:3.500A) removed outlier: 6.567A pdb=" N GLN T 23 " --> pdb=" O CYS T 92 " (cutoff:3.500A) removed outlier: 8.151A pdb=" N ILE T 94 " --> pdb=" O GLN T 23 " (cutoff:3.500A) removed outlier: 10.372A pdb=" N THR T 25 " --> pdb=" O ILE T 94 " (cutoff:3.500A) removed outlier: 11.850A pdb=" N VAL T 87 " --> pdb=" O TRP T 76 " (cutoff:3.500A) removed outlier: 10.503A pdb=" N TRP T 76 " --> pdb=" O VAL T 87 " (cutoff:3.500A) removed outlier: 10.268A pdb=" N ARG T 89 " --> pdb=" O ASP T 74 " (cutoff:3.500A) removed outlier: 8.301A pdb=" N ASP T 74 " --> pdb=" O ARG T 89 " (cutoff:3.500A) removed outlier: 4.630A pdb=" N ILE T 91 " --> pdb=" O ASP T 72 " (cutoff:3.500A) removed outlier: 4.741A pdb=" N MET T 49 " --> pdb=" O LEU T 69 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'T' and resid 124 through 138 removed outlier: 7.247A pdb=" N LEU T 135 " --> pdb=" O GLU T 147 " (cutoff:3.500A) removed outlier: 6.993A pdb=" N GLU T 147 " --> pdb=" O LEU T 135 " (cutoff:3.500A) removed outlier: 5.050A pdb=" N LYS T 137 " --> pdb=" O THR T 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 144 through 148 current: chain 'T' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'T' and resid 192 through 197 current: chain 'T' and resid 318 through 319 Processing sheet with id=AC3, first strand: chain 'W' and resid 31 through 37 removed outlier: 4.828A pdb=" N VAL W 17 " --> pdb=" O ARG W 86 " (cutoff:3.500A) removed outlier: 7.314A pdb=" N ALA W 88 " --> pdb=" O VAL W 17 " (cutoff:3.500A) removed outlier: 6.325A pdb=" N PHE W 19 " --> pdb=" O ALA W 88 " (cutoff:3.500A) removed outlier: 7.793A pdb=" N LEU W 90 " --> pdb=" O PHE W 19 " (cutoff:3.500A) removed outlier: 6.071A pdb=" N ARG W 21 " --> pdb=" O LEU W 90 " (cutoff:3.500A) removed outlier: 6.911A pdb=" N CYS W 92 " --> pdb=" O ARG W 21 " (cutoff:3.500A) removed outlier: 6.595A pdb=" N GLN W 23 " --> pdb=" O CYS W 92 " (cutoff:3.500A) removed outlier: 8.108A pdb=" N ILE W 94 " --> pdb=" O GLN W 23 " (cutoff:3.500A) removed outlier: 10.333A pdb=" N THR W 25 " --> pdb=" O ILE W 94 " (cutoff:3.500A) removed outlier: 11.857A pdb=" N VAL W 87 " --> pdb=" O TRP W 76 " (cutoff:3.500A) removed outlier: 10.512A pdb=" N TRP W 76 " --> pdb=" O VAL W 87 " (cutoff:3.500A) removed outlier: 10.233A pdb=" N ARG W 89 " --> pdb=" O ASP W 74 " (cutoff:3.500A) removed outlier: 8.332A pdb=" N ASP W 74 " --> pdb=" O ARG W 89 " (cutoff:3.500A) removed outlier: 4.567A pdb=" N ILE W 91 " --> pdb=" O ASP W 72 " (cutoff:3.500A) removed outlier: 4.761A pdb=" N MET W 49 " --> pdb=" O LEU W 69 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'W' and resid 124 through 138 removed outlier: 7.193A pdb=" N LEU W 135 " --> pdb=" O GLU W 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N GLU W 147 " --> pdb=" O LEU W 135 " (cutoff:3.500A) removed outlier: 5.045A pdb=" N LYS W 137 " --> pdb=" O THR W 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 144 through 148 current: chain 'W' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'W' and resid 192 through 197 current: chain 'W' and resid 318 through 319 Processing sheet with id=AC5, first strand: chain 'X' and resid 31 through 37 removed outlier: 4.813A pdb=" N VAL X 17 " --> pdb=" O ARG X 86 " (cutoff:3.500A) removed outlier: 7.285A pdb=" N ALA X 88 " --> pdb=" O VAL X 17 " (cutoff:3.500A) removed outlier: 6.340A pdb=" N PHE X 19 " --> pdb=" O ALA X 88 " (cutoff:3.500A) removed outlier: 7.813A pdb=" N LEU X 90 " --> pdb=" O PHE X 19 " (cutoff:3.500A) removed outlier: 6.107A pdb=" N ARG X 21 " --> pdb=" O LEU X 90 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N CYS X 92 " --> pdb=" O ARG X 21 " (cutoff:3.500A) removed outlier: 6.592A pdb=" N GLN X 23 " --> pdb=" O CYS X 92 " (cutoff:3.500A) removed outlier: 8.138A pdb=" N ILE X 94 " --> pdb=" O GLN X 23 " (cutoff:3.500A) removed outlier: 10.371A pdb=" N THR X 25 " --> pdb=" O ILE X 94 " (cutoff:3.500A) removed outlier: 11.855A pdb=" N VAL X 87 " --> pdb=" O TRP X 76 " (cutoff:3.500A) removed outlier: 10.503A pdb=" N TRP X 76 " --> pdb=" O VAL X 87 " (cutoff:3.500A) removed outlier: 10.258A pdb=" N ARG X 89 " --> pdb=" O ASP X 74 " (cutoff:3.500A) removed outlier: 8.309A pdb=" N ASP X 74 " --> pdb=" O ARG X 89 " (cutoff:3.500A) removed outlier: 4.615A pdb=" N ILE X 91 " --> pdb=" O ASP X 72 " (cutoff:3.500A) removed outlier: 4.704A pdb=" N MET X 49 " --> pdb=" O LEU X 69 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'X' and resid 124 through 138 removed outlier: 7.228A pdb=" N LEU X 135 " --> pdb=" O GLU X 147 " (cutoff:3.500A) removed outlier: 6.992A pdb=" N GLU X 147 " --> pdb=" O LEU X 135 " (cutoff:3.500A) removed outlier: 5.027A pdb=" N LYS X 137 " --> pdb=" O THR X 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'X' and resid 144 through 148 current: chain 'X' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'X' and resid 192 through 197 current: chain 'X' and resid 318 through 319 1642 hydrogen bonds defined for protein. 4668 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: 15.18 Time building geometry restraints manager: 18.36 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 0.97 - 1.14: 120 1.14 - 1.30: 7140 1.30 - 1.47: 17363 1.47 - 1.64: 18553 1.64 - 1.81: 408 Bond restraints: 43584 Sorted by residual: bond pdb=" NE2 GLN X 503 " pdb="HE21 GLN X 503 " ideal model delta sigma weight residual 0.860 1.017 -0.157 2.00e-02 2.50e+03 6.15e+01 bond pdb=" NE2 GLN S 503 " pdb="HE22 GLN S 503 " ideal model delta sigma weight residual 0.860 1.017 -0.157 2.00e-02 2.50e+03 6.14e+01 bond pdb=" NE2 GLN K 503 " pdb="HE21 GLN K 503 " ideal model delta sigma weight residual 0.860 1.017 -0.157 2.00e-02 2.50e+03 6.12e+01 bond pdb=" NE2 GLN W 503 " pdb="HE22 GLN W 503 " ideal model delta sigma weight residual 0.860 1.016 -0.156 2.00e-02 2.50e+03 6.12e+01 bond pdb=" NE2 GLN L 503 " pdb="HE22 GLN L 503 " ideal model delta sigma weight residual 0.860 1.016 -0.156 2.00e-02 2.50e+03 6.11e+01 ... (remaining 43579 not shown) Histogram of bond angle deviations from ideal: 99.08 - 106.10: 1240 106.10 - 113.12: 23195 113.12 - 120.14: 15539 120.14 - 127.16: 18745 127.16 - 134.19: 513 Bond angle restraints: 59232 Sorted by residual: angle pdb=" N LEU F 162 " pdb=" CA LEU F 162 " pdb=" C LEU F 162 " ideal model delta sigma weight residual 114.75 109.79 4.96 1.26e+00 6.30e-01 1.55e+01 angle pdb=" C ASP T 161 " pdb=" CA ASP T 161 " pdb=" CB ASP T 161 " ideal model delta sigma weight residual 116.34 110.92 5.42 1.40e+00 5.10e-01 1.50e+01 angle pdb=" C ASP L 161 " pdb=" CA ASP L 161 " pdb=" CB ASP L 161 " ideal model delta sigma weight residual 116.34 110.92 5.42 1.40e+00 5.10e-01 1.50e+01 angle pdb=" N LEU L 162 " pdb=" CA LEU L 162 " pdb=" C LEU L 162 " ideal model delta sigma weight residual 114.31 109.35 4.96 1.29e+00 6.01e-01 1.48e+01 angle pdb=" N LEU T 162 " pdb=" CA LEU T 162 " pdb=" C LEU T 162 " ideal model delta sigma weight residual 114.31 109.40 4.91 1.29e+00 6.01e-01 1.45e+01 ... (remaining 59227 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 16.95: 22553 16.95 - 33.90: 2470 33.90 - 50.85: 873 50.85 - 67.80: 249 67.80 - 84.75: 87 Dihedral angle restraints: 26232 sinusoidal: 10404 harmonic: 15828 Sorted by residual: dihedral pdb=" CA TYR S 371 " pdb=" C TYR S 371 " pdb=" N VAL S 372 " pdb=" CA VAL S 372 " ideal model delta harmonic sigma weight residual 180.00 157.40 22.60 0 5.00e+00 4.00e-02 2.04e+01 dihedral pdb=" CA TYR J 371 " pdb=" C TYR J 371 " pdb=" N VAL J 372 " pdb=" CA VAL J 372 " ideal model delta harmonic sigma weight residual 180.00 157.63 22.37 0 5.00e+00 4.00e-02 2.00e+01 dihedral pdb=" CA TYR W 371 " pdb=" C TYR W 371 " pdb=" N VAL W 372 " pdb=" CA VAL W 372 " ideal model delta harmonic sigma weight residual 180.00 157.64 22.36 0 5.00e+00 4.00e-02 2.00e+01 ... (remaining 26229 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.055: 5517 0.055 - 0.109: 752 0.109 - 0.164: 182 0.164 - 0.219: 4 0.219 - 0.274: 1 Chirality restraints: 6456 Sorted by residual: chirality pdb=" CA LEU F 157 " pdb=" N LEU F 157 " pdb=" C LEU F 157 " pdb=" CB LEU F 157 " both_signs ideal model delta sigma weight residual False 2.51 2.78 -0.27 2.00e-01 2.50e+01 1.87e+00 chirality pdb=" CA ARG L 168 " pdb=" N ARG L 168 " pdb=" C ARG L 168 " pdb=" CB ARG L 168 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 7.89e-01 chirality pdb=" CA ARG T 168 " pdb=" N ARG T 168 " pdb=" C ARG T 168 " pdb=" CB ARG T 168 " both_signs ideal model delta sigma weight residual False 2.51 2.69 -0.18 2.00e-01 2.50e+01 7.80e-01 ... (remaining 6453 not shown) Planarity restraints: 7716 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLN W 503 " -0.314 2.00e-02 2.50e+03 3.32e-01 1.66e+03 pdb=" CD GLN W 503 " 0.025 2.00e-02 2.50e+03 pdb=" OE1 GLN W 503 " 0.301 2.00e-02 2.50e+03 pdb=" NE2 GLN W 503 " 0.002 2.00e-02 2.50e+03 pdb="HE21 GLN W 503 " 0.479 2.00e-02 2.50e+03 pdb="HE22 GLN W 503 " -0.493 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN J 503 " 0.299 2.00e-02 2.50e+03 3.10e-01 1.44e+03 pdb=" CD GLN J 503 " -0.024 2.00e-02 2.50e+03 pdb=" OE1 GLN J 503 " -0.286 2.00e-02 2.50e+03 pdb=" NE2 GLN J 503 " -0.001 2.00e-02 2.50e+03 pdb="HE21 GLN J 503 " -0.443 2.00e-02 2.50e+03 pdb="HE22 GLN J 503 " 0.456 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN S 503 " 0.293 2.00e-02 2.50e+03 3.01e-01 1.36e+03 pdb=" CD GLN S 503 " -0.024 2.00e-02 2.50e+03 pdb=" OE1 GLN S 503 " -0.279 2.00e-02 2.50e+03 pdb=" NE2 GLN S 503 " -0.003 2.00e-02 2.50e+03 pdb="HE21 GLN S 503 " -0.429 2.00e-02 2.50e+03 pdb="HE22 GLN S 503 " 0.442 2.00e-02 2.50e+03 ... (remaining 7713 not shown) Histogram of nonbonded interaction distances: 1.84 - 2.39: 185 2.39 - 2.94: 19108 2.94 - 3.49: 51487 3.49 - 4.05: 84184 4.05 - 4.60: 126311 Nonbonded interactions: 281275 Sorted by model distance: nonbonded pdb=" O GLY Q 239 " pdb=" H1 GLN Q 503 " model vdw 1.836 1.850 nonbonded pdb=" O GLY X 239 " pdb=" H1 GLN X 503 " model vdw 1.838 1.850 nonbonded pdb=" O GLY K 239 " pdb=" H1 GLN K 503 " model vdw 1.840 1.850 nonbonded pdb=" O GLY E 239 " pdb=" H1 GLN E 503 " model vdw 1.841 1.850 nonbonded pdb=" O GLY T 239 " pdb=" H1 GLN T 503 " model vdw 1.848 1.850 ... (remaining 281270 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 'A' selection = chain 'C' selection = chain 'D' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'U' selection = chain 'V' } ncs_group { reference = chain 'B' selection = chain 'E' selection = chain 'F' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'W' selection = chain 'X' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.97 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as individual isotropic Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 3.800 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: 1.050 Extract box with map and model: 20.340 Check model and map are aligned: 0.600 Set scattering table: 0.380 Process input model: 105.730 Find NCS groups from input model: 3.200 Set up NCS constraints: 0.460 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:12.370 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 147.940 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6367 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 : 0.003 0.038 43464 Z= 0.187 Angle : 0.566 7.929 58968 Z= 0.314 Chirality : 0.041 0.274 6456 Planarity : 0.003 0.034 7716 Dihedral : 17.351 84.748 16020 Min Nonbonded Distance : 2.014 Molprobity Statistics. All-atom Clashscore : 5.94 Ramachandran Plot: Outliers : 0.02 % Allowed : 3.62 % Favored : 96.36 % Rotamer: Outliers : 2.16 % Allowed : 18.78 % Favored : 79.05 % 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: 0.31 (0.12), residues: 5364 helix: 1.31 (0.11), residues: 2136 sheet: -0.78 (0.17), residues: 876 loop : -0.33 (0.13), residues: 2352 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP Q 423 HIS 0.002 0.000 HIS W 243 PHE 0.007 0.001 PHE E 212 TYR 0.016 0.001 TYR R 294 ARG 0.005 0.000 ARG B 86 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1118 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 95 poor density : 1023 time to evaluate : 5.097 Fit side-chains REVERT: A 4 GLN cc_start: 0.4742 (mp10) cc_final: 0.4058 (mt0) REVERT: B 5 ARG cc_start: 0.6222 (mtp-110) cc_final: 0.5553 (ttt90) REVERT: B 33 ASN cc_start: 0.6583 (OUTLIER) cc_final: 0.6093 (p0) REVERT: B 35 GLU cc_start: 0.5595 (mm-30) cc_final: 0.5167 (mp0) REVERT: B 42 GLU cc_start: 0.5317 (pm20) cc_final: 0.5059 (pm20) REVERT: B 48 LYS cc_start: 0.6647 (mtpt) cc_final: 0.6023 (mmtp) REVERT: B 57 GLU cc_start: 0.6542 (mt-10) cc_final: 0.6338 (mt-10) REVERT: B 63 GLU cc_start: 0.6230 (pt0) cc_final: 0.5891 (mt-10) REVERT: B 72 ASP cc_start: 0.6720 (t70) cc_final: 0.6480 (t0) REVERT: B 86 ARG cc_start: 0.6033 (mmt90) cc_final: 0.4837 (mmm160) REVERT: B 116 GLU cc_start: 0.6300 (pt0) cc_final: 0.6059 (pt0) REVERT: B 126 ASN cc_start: 0.7261 (t0) cc_final: 0.6858 (t0) REVERT: B 180 GLU cc_start: 0.6351 (mm-30) cc_final: 0.5832 (mt-10) REVERT: B 221 ARG cc_start: 0.5457 (ttp-170) cc_final: 0.4781 (tpp-160) REVERT: B 273 MET cc_start: 0.7143 (mtp) cc_final: 0.6753 (mtp) REVERT: B 278 LYS cc_start: 0.6836 (ttmm) cc_final: 0.6525 (tppp) REVERT: B 313 ASN cc_start: 0.6969 (t0) cc_final: 0.6125 (m-40) REVERT: B 328 THR cc_start: 0.7473 (t) cc_final: 0.7223 (m) REVERT: B 359 GLN cc_start: 0.6631 (mt0) cc_final: 0.6343 (mt0) REVERT: B 391 LYS cc_start: 0.5401 (tptp) cc_final: 0.4707 (ttpt) REVERT: B 396 GLU cc_start: 0.6244 (mm-30) cc_final: 0.5923 (mm-30) REVERT: B 398 ILE cc_start: 0.6423 (OUTLIER) cc_final: 0.5562 (pt) REVERT: B 417 GLU cc_start: 0.5913 (tt0) cc_final: 0.5516 (mt-10) REVERT: B 424 ASP cc_start: 0.6534 (t70) cc_final: 0.6188 (t70) REVERT: B 425 MET cc_start: 0.6979 (mmt) cc_final: 0.6501 (mmp) REVERT: C 4 GLN cc_start: 0.4782 (mp-120) cc_final: 0.4427 (mm110) REVERT: C 6 GLU cc_start: 0.5392 (OUTLIER) cc_final: 0.5119 (mm-30) REVERT: D 4 GLN cc_start: 0.4715 (mm-40) cc_final: 0.4135 (tp40) REVERT: E 2 SER cc_start: 0.5968 (p) cc_final: 0.5714 (p) REVERT: E 5 ARG cc_start: 0.6163 (mtp-110) cc_final: 0.5538 (ttt90) REVERT: E 10 ARG cc_start: 0.6183 (ttp-110) cc_final: 0.5875 (ttp80) REVERT: E 33 ASN cc_start: 0.6702 (OUTLIER) cc_final: 0.6285 (p0) REVERT: E 35 GLU cc_start: 0.5328 (mm-30) cc_final: 0.5101 (mp0) REVERT: E 42 GLU cc_start: 0.5335 (pm20) cc_final: 0.4997 (pm20) REVERT: E 48 LYS cc_start: 0.6399 (mtpt) cc_final: 0.5932 (mttt) REVERT: E 57 GLU cc_start: 0.6529 (mp0) cc_final: 0.6185 (mm-30) REVERT: E 62 ILE cc_start: 0.6683 (tp) cc_final: 0.6319 (pt) REVERT: E 63 GLU cc_start: 0.6096 (pt0) cc_final: 0.5841 (mt-10) REVERT: E 67 MET cc_start: 0.7102 (mtp) cc_final: 0.6657 (mtt) REVERT: E 72 ASP cc_start: 0.6407 (t70) cc_final: 0.6158 (t0) REVERT: E 73 LEU cc_start: 0.6373 (mt) cc_final: 0.6094 (mt) REVERT: E 86 ARG cc_start: 0.5992 (mmt90) cc_final: 0.4830 (mmm160) REVERT: E 115 LYS cc_start: 0.6305 (tptp) cc_final: 0.4738 (mmtm) REVERT: E 126 ASN cc_start: 0.7319 (t0) cc_final: 0.7056 (t0) REVERT: E 180 GLU cc_start: 0.6375 (mm-30) cc_final: 0.5977 (mt-10) REVERT: E 221 ARG cc_start: 0.6031 (ttp-170) cc_final: 0.5005 (tpp-160) REVERT: E 283 MET cc_start: 0.6590 (mtm) cc_final: 0.6231 (mtm) REVERT: E 313 ASN cc_start: 0.6864 (t0) cc_final: 0.6561 (t0) REVERT: E 328 THR cc_start: 0.7564 (OUTLIER) cc_final: 0.7118 (p) REVERT: E 358 ARG cc_start: 0.6459 (mtp180) cc_final: 0.5796 (mtm180) REVERT: E 391 LYS cc_start: 0.5333 (tptp) cc_final: 0.4609 (ttpt) REVERT: E 398 ILE cc_start: 0.6097 (OUTLIER) cc_final: 0.5316 (pt) REVERT: E 399 ARG cc_start: 0.6379 (mtm110) cc_final: 0.6013 (mtp-110) REVERT: E 424 ASP cc_start: 0.6712 (t70) cc_final: 0.6488 (t70) REVERT: F 5 ARG cc_start: 0.6065 (mtp-110) cc_final: 0.5637 (ttp80) REVERT: F 10 ARG cc_start: 0.6133 (ttp-110) cc_final: 0.5701 (ttp-110) REVERT: F 33 ASN cc_start: 0.6633 (OUTLIER) cc_final: 0.6054 (p0) REVERT: F 35 GLU cc_start: 0.5370 (mm-30) cc_final: 0.5045 (mp0) REVERT: F 50 MET cc_start: 0.5155 (ptp) cc_final: 0.4383 (ttp) REVERT: F 57 GLU cc_start: 0.6633 (mt-10) cc_final: 0.6190 (mp0) REVERT: F 62 ILE cc_start: 0.6476 (tp) cc_final: 0.6157 (pp) REVERT: F 63 GLU cc_start: 0.6549 (pt0) cc_final: 0.5861 (mt-10) REVERT: F 67 MET cc_start: 0.7040 (mtt) cc_final: 0.6490 (mtt) REVERT: F 86 ARG cc_start: 0.5702 (mmt90) cc_final: 0.4612 (mmm160) REVERT: F 93 ASP cc_start: 0.6242 (m-30) cc_final: 0.6016 (m-30) REVERT: F 115 LYS cc_start: 0.6102 (tptp) cc_final: 0.4484 (mmtm) REVERT: F 116 GLU cc_start: 0.6232 (pt0) cc_final: 0.5995 (pt0) REVERT: F 125 MET cc_start: 0.5995 (ttt) cc_final: 0.5338 (ttt) REVERT: F 126 ASN cc_start: 0.7429 (t0) cc_final: 0.7159 (t0) REVERT: F 160 MET cc_start: 0.4361 (ptt) cc_final: 0.4150 (ptp) REVERT: F 180 GLU cc_start: 0.6345 (mm-30) cc_final: 0.5911 (mt-10) REVERT: F 182 GLU cc_start: 0.7019 (tp30) cc_final: 0.6735 (tp30) REVERT: F 196 ASP cc_start: 0.6129 (m-30) cc_final: 0.5666 (m-30) REVERT: F 221 ARG cc_start: 0.5854 (ttp-170) cc_final: 0.4812 (tpp-160) REVERT: F 328 THR cc_start: 0.7448 (t) cc_final: 0.7159 (m) REVERT: F 358 ARG cc_start: 0.6160 (mtp180) cc_final: 0.5541 (mtm180) REVERT: F 396 GLU cc_start: 0.6033 (mm-30) cc_final: 0.5643 (mm-30) REVERT: F 398 ILE cc_start: 0.6113 (OUTLIER) cc_final: 0.5382 (pt) REVERT: F 399 ARG cc_start: 0.6501 (mtm110) cc_final: 0.6125 (mtp180) REVERT: F 417 GLU cc_start: 0.5727 (tt0) cc_final: 0.5403 (mt-10) REVERT: F 424 ASP cc_start: 0.6897 (t70) cc_final: 0.6666 (t70) REVERT: F 436 ASP cc_start: 0.6608 (m-30) cc_final: 0.6285 (m-30) REVERT: H 4 GLN cc_start: 0.4911 (mp-120) cc_final: 0.4109 (mt0) REVERT: I 4 GLN cc_start: 0.4749 (mp-120) cc_final: 0.4127 (tp40) REVERT: J 5 ARG cc_start: 0.6229 (mtp-110) cc_final: 0.5563 (ttt90) REVERT: J 33 ASN cc_start: 0.6613 (OUTLIER) cc_final: 0.6055 (p0) REVERT: J 35 GLU cc_start: 0.5585 (mm-30) cc_final: 0.5219 (mp0) REVERT: J 42 GLU cc_start: 0.5319 (pm20) cc_final: 0.5060 (pm20) REVERT: J 48 LYS cc_start: 0.6639 (mtpt) cc_final: 0.5889 (mmtm) REVERT: J 57 GLU cc_start: 0.6534 (mt-10) cc_final: 0.6277 (mt-10) REVERT: J 63 GLU cc_start: 0.6250 (pt0) cc_final: 0.5916 (mt-10) REVERT: J 72 ASP cc_start: 0.6723 (t70) cc_final: 0.6485 (t0) REVERT: J 86 ARG cc_start: 0.6035 (mmt90) cc_final: 0.4850 (mmm160) REVERT: J 116 GLU cc_start: 0.6291 (pt0) cc_final: 0.6061 (pt0) REVERT: J 126 ASN cc_start: 0.7258 (t0) cc_final: 0.6853 (t0) REVERT: J 180 GLU cc_start: 0.6352 (mm-30) cc_final: 0.5831 (mt-10) REVERT: J 221 ARG cc_start: 0.5409 (ttp-170) cc_final: 0.4918 (tpp-160) REVERT: J 273 MET cc_start: 0.7157 (mtp) cc_final: 0.6768 (mtp) REVERT: J 278 LYS cc_start: 0.6822 (ttmm) cc_final: 0.6511 (tppp) REVERT: J 313 ASN cc_start: 0.6968 (t0) cc_final: 0.6127 (m-40) REVERT: J 328 THR cc_start: 0.7472 (t) cc_final: 0.7223 (m) REVERT: J 359 GLN cc_start: 0.6629 (mt0) cc_final: 0.6351 (mt0) REVERT: J 391 LYS cc_start: 0.5399 (tptp) cc_final: 0.4704 (ttpt) REVERT: J 396 GLU cc_start: 0.6206 (mm-30) cc_final: 0.5884 (mm-30) REVERT: J 398 ILE cc_start: 0.6367 (OUTLIER) cc_final: 0.5505 (pt) REVERT: J 417 GLU cc_start: 0.5916 (tt0) cc_final: 0.5524 (mt-10) REVERT: J 424 ASP cc_start: 0.6533 (t70) cc_final: 0.6172 (t70) REVERT: J 425 MET cc_start: 0.6975 (mmt) cc_final: 0.6497 (mmp) REVERT: K 2 SER cc_start: 0.6142 (p) cc_final: 0.5895 (p) REVERT: K 5 ARG cc_start: 0.6201 (mtp-110) cc_final: 0.5598 (ttt90) REVERT: K 10 ARG cc_start: 0.6220 (ttp-110) cc_final: 0.5891 (ttp80) REVERT: K 33 ASN cc_start: 0.6689 (OUTLIER) cc_final: 0.6266 (p0) REVERT: K 35 GLU cc_start: 0.5430 (mm-30) cc_final: 0.5173 (mp0) REVERT: K 42 GLU cc_start: 0.5386 (pm20) cc_final: 0.5034 (pm20) REVERT: K 48 LYS cc_start: 0.6383 (mtpt) cc_final: 0.5924 (mttt) REVERT: K 62 ILE cc_start: 0.6721 (tp) cc_final: 0.6365 (pt) REVERT: K 63 GLU cc_start: 0.6148 (pt0) cc_final: 0.5908 (mt-10) REVERT: K 67 MET cc_start: 0.7230 (mtp) cc_final: 0.6731 (mtt) REVERT: K 72 ASP cc_start: 0.6504 (t70) cc_final: 0.6287 (t0) REVERT: K 73 LEU cc_start: 0.6385 (mt) cc_final: 0.6121 (mt) REVERT: K 86 ARG cc_start: 0.5998 (mmt90) cc_final: 0.4843 (mmm160) REVERT: K 115 LYS cc_start: 0.6337 (tptp) cc_final: 0.4777 (mmtm) REVERT: K 126 ASN cc_start: 0.7335 (t0) cc_final: 0.7068 (t0) REVERT: K 180 GLU cc_start: 0.6337 (mm-30) cc_final: 0.5888 (mt-10) REVERT: K 221 ARG cc_start: 0.5704 (tpt-90) cc_final: 0.4937 (tpp-160) REVERT: K 283 MET cc_start: 0.6563 (mtm) cc_final: 0.6255 (mtm) REVERT: K 313 ASN cc_start: 0.6904 (t0) cc_final: 0.6601 (t0) REVERT: K 328 THR cc_start: 0.7543 (OUTLIER) cc_final: 0.7119 (p) REVERT: K 358 ARG cc_start: 0.6403 (mtp180) cc_final: 0.5627 (mtp180) REVERT: K 359 GLN cc_start: 0.6648 (mt0) cc_final: 0.6374 (mt0) REVERT: K 391 LYS cc_start: 0.5336 (tptp) cc_final: 0.4633 (ttpt) REVERT: K 398 ILE cc_start: 0.6142 (OUTLIER) cc_final: 0.5366 (pt) REVERT: K 399 ARG cc_start: 0.6367 (mtm110) cc_final: 0.6079 (mtp180) REVERT: K 424 ASP cc_start: 0.6722 (t70) cc_final: 0.6481 (t70) REVERT: K 425 MET cc_start: 0.6994 (mmt) cc_final: 0.6583 (mmp) REVERT: L 5 ARG cc_start: 0.6069 (mtp-110) cc_final: 0.5640 (ttp80) REVERT: L 10 ARG cc_start: 0.6132 (ttp-110) cc_final: 0.5675 (ttp-110) REVERT: L 33 ASN cc_start: 0.6625 (OUTLIER) cc_final: 0.6087 (p0) REVERT: L 35 GLU cc_start: 0.5389 (mm-30) cc_final: 0.5084 (mp0) REVERT: L 50 MET cc_start: 0.5135 (ptp) cc_final: 0.4370 (ttp) REVERT: L 57 GLU cc_start: 0.6457 (mt-10) cc_final: 0.5963 (mp0) REVERT: L 62 ILE cc_start: 0.6441 (tp) cc_final: 0.6136 (pp) REVERT: L 63 GLU cc_start: 0.6571 (pt0) cc_final: 0.5892 (mt-10) REVERT: L 67 MET cc_start: 0.7039 (mtt) cc_final: 0.6443 (mtt) REVERT: L 86 ARG cc_start: 0.5705 (mmt90) cc_final: 0.4616 (mmm160) REVERT: L 93 ASP cc_start: 0.6172 (m-30) cc_final: 0.5933 (m-30) REVERT: L 115 LYS cc_start: 0.6101 (tptp) cc_final: 0.4481 (mmtm) REVERT: L 116 GLU cc_start: 0.6234 (pt0) cc_final: 0.5994 (pt0) REVERT: L 125 MET cc_start: 0.5997 (ttt) cc_final: 0.5343 (ttt) REVERT: L 126 ASN cc_start: 0.7430 (t0) cc_final: 0.7078 (t0) REVERT: L 180 GLU cc_start: 0.6345 (mm-30) cc_final: 0.5914 (mt-10) REVERT: L 182 GLU cc_start: 0.7015 (tp30) cc_final: 0.6728 (tp30) REVERT: L 196 ASP cc_start: 0.6147 (m-30) cc_final: 0.5667 (m-30) REVERT: L 221 ARG cc_start: 0.5853 (ttp-170) cc_final: 0.4817 (tpp-160) REVERT: L 328 THR cc_start: 0.7459 (t) cc_final: 0.7169 (m) REVERT: L 358 ARG cc_start: 0.6161 (mtp180) cc_final: 0.5555 (mtm180) REVERT: L 391 LYS cc_start: 0.5481 (tptp) cc_final: 0.4734 (ttpp) REVERT: L 396 GLU cc_start: 0.6018 (mm-30) cc_final: 0.5638 (mm-30) REVERT: L 398 ILE cc_start: 0.6108 (OUTLIER) cc_final: 0.5378 (pt) REVERT: L 399 ARG cc_start: 0.6478 (mtm110) cc_final: 0.6116 (mtp180) REVERT: L 417 GLU cc_start: 0.5660 (tt0) cc_final: 0.5337 (mt-10) REVERT: L 424 ASP cc_start: 0.6923 (t70) cc_final: 0.6689 (t70) REVERT: L 436 ASP cc_start: 0.6549 (m-30) cc_final: 0.6222 (m-30) REVERT: M 4 GLN cc_start: 0.4874 (mp-120) cc_final: 0.4522 (mm110) REVERT: N 4 GLN cc_start: 0.4700 (mp-120) cc_final: 0.4217 (tp40) REVERT: O 4 GLN cc_start: 0.4737 (mp10) cc_final: 0.4086 (tp-100) REVERT: P 4 GLN cc_start: 0.4718 (mm-40) cc_final: 0.4132 (mt0) REVERT: Q 2 SER cc_start: 0.6002 (p) cc_final: 0.5749 (p) REVERT: Q 5 ARG cc_start: 0.6150 (mtp-110) cc_final: 0.5522 (ttt90) REVERT: Q 10 ARG cc_start: 0.6162 (ttp-110) cc_final: 0.5855 (ttp80) REVERT: Q 33 ASN cc_start: 0.6707 (OUTLIER) cc_final: 0.6302 (p0) REVERT: Q 42 GLU cc_start: 0.5331 (pm20) cc_final: 0.4992 (pm20) REVERT: Q 48 LYS cc_start: 0.6356 (mtpt) cc_final: 0.5898 (mttt) REVERT: Q 62 ILE cc_start: 0.6691 (tp) cc_final: 0.6349 (pt) REVERT: Q 63 GLU cc_start: 0.6184 (pt0) cc_final: 0.5839 (mt-10) REVERT: Q 67 MET cc_start: 0.7223 (mtp) cc_final: 0.6784 (mtt) REVERT: Q 72 ASP cc_start: 0.6411 (t70) cc_final: 0.6167 (t0) REVERT: Q 73 LEU cc_start: 0.6383 (mt) cc_final: 0.6103 (mt) REVERT: Q 86 ARG cc_start: 0.5996 (mmt90) cc_final: 0.4824 (mmm160) REVERT: Q 115 LYS cc_start: 0.6282 (tptp) cc_final: 0.4721 (mmtm) REVERT: Q 126 ASN cc_start: 0.7318 (t0) cc_final: 0.7056 (t0) REVERT: Q 180 GLU cc_start: 0.6370 (mm-30) cc_final: 0.5979 (mt-10) REVERT: Q 221 ARG cc_start: 0.6091 (ttp-170) cc_final: 0.4982 (tpp-160) REVERT: Q 283 MET cc_start: 0.6556 (mtm) cc_final: 0.6214 (mtm) REVERT: Q 313 ASN cc_start: 0.6862 (t0) cc_final: 0.6561 (t0) REVERT: Q 328 THR cc_start: 0.7562 (OUTLIER) cc_final: 0.7113 (p) REVERT: Q 358 ARG cc_start: 0.5771 (mtp180) cc_final: 0.5451 (mtm180) REVERT: Q 359 GLN cc_start: 0.6573 (mt0) cc_final: 0.6365 (mt0) REVERT: Q 391 LYS cc_start: 0.5362 (tptp) cc_final: 0.4636 (ttpt) REVERT: Q 398 ILE cc_start: 0.6115 (OUTLIER) cc_final: 0.5344 (pt) REVERT: Q 399 ARG cc_start: 0.6387 (mtm110) cc_final: 0.6020 (mtp-110) REVERT: Q 424 ASP cc_start: 0.6730 (t70) cc_final: 0.6506 (t70) REVERT: R 5 ARG cc_start: 0.6061 (mtp-110) cc_final: 0.5502 (ttt90) REVERT: R 10 ARG cc_start: 0.6123 (ttp-110) cc_final: 0.5666 (ttp-110) REVERT: R 33 ASN cc_start: 0.6633 (OUTLIER) cc_final: 0.6094 (p0) REVERT: R 35 GLU cc_start: 0.5366 (mm-30) cc_final: 0.5065 (mp0) REVERT: R 50 MET cc_start: 0.5153 (ptp) cc_final: 0.4385 (ttp) REVERT: R 57 GLU cc_start: 0.6556 (mt-10) cc_final: 0.6114 (mp0) REVERT: R 62 ILE cc_start: 0.6407 (tp) cc_final: 0.6068 (pp) REVERT: R 63 GLU cc_start: 0.6530 (pt0) cc_final: 0.5879 (mt-10) REVERT: R 67 MET cc_start: 0.7041 (mtt) cc_final: 0.6491 (mtt) REVERT: R 86 ARG cc_start: 0.5714 (mmt90) cc_final: 0.4628 (mmm160) REVERT: R 93 ASP cc_start: 0.6214 (m-30) cc_final: 0.5985 (m-30) REVERT: R 115 LYS cc_start: 0.6093 (tptp) cc_final: 0.4474 (mmtm) REVERT: R 116 GLU cc_start: 0.6217 (pt0) cc_final: 0.5986 (pt0) REVERT: R 125 MET cc_start: 0.5956 (ttt) cc_final: 0.5272 (ttt) REVERT: R 180 GLU cc_start: 0.6349 (mm-30) cc_final: 0.5918 (mt-10) REVERT: R 182 GLU cc_start: 0.7032 (tp30) cc_final: 0.6741 (tp30) REVERT: R 196 ASP cc_start: 0.6076 (m-30) cc_final: 0.5600 (m-30) REVERT: R 221 ARG cc_start: 0.5842 (ttp-170) cc_final: 0.4820 (tpp-160) REVERT: R 328 THR cc_start: 0.7446 (t) cc_final: 0.7155 (m) REVERT: R 358 ARG cc_start: 0.6174 (mtp180) cc_final: 0.5656 (mtm180) REVERT: R 396 GLU cc_start: 0.6019 (mm-30) cc_final: 0.5626 (mm-30) REVERT: R 398 ILE cc_start: 0.6109 (OUTLIER) cc_final: 0.5377 (pt) REVERT: R 399 ARG cc_start: 0.6500 (mtm110) cc_final: 0.6124 (mtp180) REVERT: R 417 GLU cc_start: 0.5723 (tt0) cc_final: 0.5400 (mt-10) REVERT: R 424 ASP cc_start: 0.6906 (t70) cc_final: 0.6674 (t70) REVERT: R 436 ASP cc_start: 0.6612 (m-30) cc_final: 0.6289 (m-30) REVERT: S 5 ARG cc_start: 0.6274 (mtp-110) cc_final: 0.5638 (ttm-80) REVERT: S 7 ASP cc_start: 0.5542 (m-30) cc_final: 0.5314 (m-30) REVERT: S 33 ASN cc_start: 0.6565 (OUTLIER) cc_final: 0.6056 (p0) REVERT: S 35 GLU cc_start: 0.5472 (mm-30) cc_final: 0.5167 (mp0) REVERT: S 42 GLU cc_start: 0.5330 (pm20) cc_final: 0.4984 (pm20) REVERT: S 48 LYS cc_start: 0.6486 (mtpt) cc_final: 0.5883 (mmtp) REVERT: S 86 ARG cc_start: 0.5963 (mmt90) cc_final: 0.4764 (mmm160) REVERT: S 115 LYS cc_start: 0.6259 (tptp) cc_final: 0.4574 (mmtm) REVERT: S 116 GLU cc_start: 0.6282 (pt0) cc_final: 0.5996 (pt0) REVERT: S 126 ASN cc_start: 0.7263 (t0) cc_final: 0.6872 (t0) REVERT: S 180 GLU cc_start: 0.6215 (mm-30) cc_final: 0.5773 (mt-10) REVERT: S 221 ARG cc_start: 0.5391 (ttp-170) cc_final: 0.4817 (tpp-160) REVERT: S 278 LYS cc_start: 0.6865 (ttmm) cc_final: 0.6534 (tppp) REVERT: S 313 ASN cc_start: 0.7090 (t0) cc_final: 0.6152 (m-40) REVERT: S 328 THR cc_start: 0.7520 (t) cc_final: 0.7308 (m) REVERT: S 359 GLN cc_start: 0.6575 (mt0) cc_final: 0.6290 (mt0) REVERT: S 391 LYS cc_start: 0.5362 (tptp) cc_final: 0.4671 (ttpt) REVERT: S 396 GLU cc_start: 0.6177 (mm-30) cc_final: 0.5865 (mm-30) REVERT: S 398 ILE cc_start: 0.6272 (OUTLIER) cc_final: 0.5401 (pt) REVERT: S 417 GLU cc_start: 0.5759 (tt0) cc_final: 0.5316 (mt-10) REVERT: S 420 GLU cc_start: 0.5821 (tm-30) cc_final: 0.5416 (tp30) REVERT: S 424 ASP cc_start: 0.6583 (t70) cc_final: 0.6284 (t70) REVERT: T 5 ARG cc_start: 0.6075 (mtp-110) cc_final: 0.5522 (ttt90) REVERT: T 10 ARG cc_start: 0.6154 (ttp-110) cc_final: 0.5696 (ttp-110) REVERT: T 33 ASN cc_start: 0.6644 (OUTLIER) cc_final: 0.6107 (p0) REVERT: T 35 GLU cc_start: 0.5382 (mm-30) cc_final: 0.5078 (mp0) REVERT: T 48 LYS cc_start: 0.6452 (mtpt) cc_final: 0.5690 (mmtm) REVERT: T 50 MET cc_start: 0.5129 (ptp) cc_final: 0.4375 (tpp) REVERT: T 57 GLU cc_start: 0.6405 (mt-10) cc_final: 0.5930 (mp0) REVERT: T 62 ILE cc_start: 0.6384 (tp) cc_final: 0.6042 (pp) REVERT: T 63 GLU cc_start: 0.6484 (pt0) cc_final: 0.5770 (mt-10) REVERT: T 67 MET cc_start: 0.7050 (mtt) cc_final: 0.6410 (mtt) REVERT: T 86 ARG cc_start: 0.5718 (mmt90) cc_final: 0.4633 (mmm160) REVERT: T 93 ASP cc_start: 0.6132 (m-30) cc_final: 0.5893 (m-30) REVERT: T 115 LYS cc_start: 0.5984 (tptp) cc_final: 0.4370 (mmtm) REVERT: T 116 GLU cc_start: 0.6243 (pt0) cc_final: 0.6004 (pt0) REVERT: T 125 MET cc_start: 0.6001 (ttt) cc_final: 0.5353 (ttt) REVERT: T 180 GLU cc_start: 0.6346 (mm-30) cc_final: 0.5913 (mt-10) REVERT: T 182 GLU cc_start: 0.7017 (tp30) cc_final: 0.6728 (tp30) REVERT: T 196 ASP cc_start: 0.6127 (m-30) cc_final: 0.5682 (m-30) REVERT: T 221 ARG cc_start: 0.5850 (ttp-170) cc_final: 0.4810 (tpp-160) REVERT: T 328 THR cc_start: 0.7465 (t) cc_final: 0.7179 (m) REVERT: T 358 ARG cc_start: 0.6164 (mtp180) cc_final: 0.5560 (mtm180) REVERT: T 391 LYS cc_start: 0.5478 (tptp) cc_final: 0.4731 (ttpp) REVERT: T 396 GLU cc_start: 0.6030 (mm-30) cc_final: 0.5651 (mm-30) REVERT: T 398 ILE cc_start: 0.6121 (OUTLIER) cc_final: 0.5386 (pt) REVERT: T 399 ARG cc_start: 0.6484 (mtm110) cc_final: 0.6122 (mtp180) REVERT: T 417 GLU cc_start: 0.5725 (tt0) cc_final: 0.5402 (mt-10) REVERT: T 424 ASP cc_start: 0.6918 (t70) cc_final: 0.6689 (t70) REVERT: T 436 ASP cc_start: 0.6614 (m-30) cc_final: 0.6288 (m-30) REVERT: U 4 GLN cc_start: 0.4535 (OUTLIER) cc_final: 0.3947 (mt0) REVERT: V 4 GLN cc_start: 0.4902 (mp-120) cc_final: 0.4078 (tp40) REVERT: W 5 ARG cc_start: 0.6221 (mtp-110) cc_final: 0.5553 (ttt90) REVERT: W 33 ASN cc_start: 0.6614 (OUTLIER) cc_final: 0.6059 (p0) REVERT: W 35 GLU cc_start: 0.5578 (mm-30) cc_final: 0.5212 (mp0) REVERT: W 42 GLU cc_start: 0.5298 (pm20) cc_final: 0.5040 (pm20) REVERT: W 48 LYS cc_start: 0.6648 (mtpt) cc_final: 0.6032 (mmtp) REVERT: W 63 GLU cc_start: 0.6207 (pt0) cc_final: 0.5923 (mt-10) REVERT: W 72 ASP cc_start: 0.6720 (t70) cc_final: 0.6481 (t0) REVERT: W 86 ARG cc_start: 0.6035 (mmt90) cc_final: 0.4843 (mmm160) REVERT: W 116 GLU cc_start: 0.6288 (pt0) cc_final: 0.6046 (pt0) REVERT: W 126 ASN cc_start: 0.7247 (t0) cc_final: 0.6844 (t0) REVERT: W 180 GLU cc_start: 0.6348 (mm-30) cc_final: 0.5831 (mt-10) REVERT: W 221 ARG cc_start: 0.5395 (ttp-170) cc_final: 0.4930 (tpp-160) REVERT: W 273 MET cc_start: 0.7146 (mtp) cc_final: 0.6752 (mtp) REVERT: W 278 LYS cc_start: 0.6790 (ttmm) cc_final: 0.6478 (tppp) REVERT: W 313 ASN cc_start: 0.6966 (t0) cc_final: 0.6114 (m-40) REVERT: W 328 THR cc_start: 0.7470 (t) cc_final: 0.7219 (m) REVERT: W 359 GLN cc_start: 0.6614 (mt0) cc_final: 0.6324 (mt0) REVERT: W 391 LYS cc_start: 0.5401 (tptp) cc_final: 0.4709 (ttpt) REVERT: W 396 GLU cc_start: 0.6202 (mm-30) cc_final: 0.5883 (mm-30) REVERT: W 398 ILE cc_start: 0.6332 (OUTLIER) cc_final: 0.5458 (pt) REVERT: W 417 GLU cc_start: 0.5895 (tt0) cc_final: 0.5504 (mt-10) REVERT: W 424 ASP cc_start: 0.6521 (t70) cc_final: 0.6178 (t70) REVERT: W 425 MET cc_start: 0.6956 (mmt) cc_final: 0.6477 (mmp) REVERT: X 2 SER cc_start: 0.6164 (p) cc_final: 0.5913 (p) REVERT: X 5 ARG cc_start: 0.6112 (mtp-110) cc_final: 0.5516 (ttt90) REVERT: X 10 ARG cc_start: 0.6194 (ttp-110) cc_final: 0.5861 (ttp80) REVERT: X 33 ASN cc_start: 0.6730 (OUTLIER) cc_final: 0.6340 (p0) REVERT: X 35 GLU cc_start: 0.5392 (mm-30) cc_final: 0.4942 (mp0) REVERT: X 42 GLU cc_start: 0.5269 (pm20) cc_final: 0.4923 (pm20) REVERT: X 48 LYS cc_start: 0.6318 (mtpt) cc_final: 0.5868 (mttt) REVERT: X 62 ILE cc_start: 0.6710 (tp) cc_final: 0.6369 (pt) REVERT: X 67 MET cc_start: 0.7057 (mtp) cc_final: 0.6627 (mtt) REVERT: X 86 ARG cc_start: 0.6009 (mmt90) cc_final: 0.4828 (mmm160) REVERT: X 115 LYS cc_start: 0.6278 (tptp) cc_final: 0.4730 (mmtm) REVERT: X 116 GLU cc_start: 0.6239 (pt0) cc_final: 0.5991 (pt0) REVERT: X 126 ASN cc_start: 0.7320 (t0) cc_final: 0.7019 (t0) REVERT: X 180 GLU cc_start: 0.6340 (mm-30) cc_final: 0.5899 (mt-10) REVERT: X 221 ARG cc_start: 0.5461 (ttp-170) cc_final: 0.4836 (tpm170) REVERT: X 283 MET cc_start: 0.6562 (mtm) cc_final: 0.6182 (mtm) REVERT: X 313 ASN cc_start: 0.7038 (t0) cc_final: 0.6733 (t0) REVERT: X 328 THR cc_start: 0.7492 (t) cc_final: 0.7286 (m) REVERT: X 357 LYS cc_start: 0.6763 (mtmp) cc_final: 0.6505 (mtpp) REVERT: X 358 ARG cc_start: 0.6468 (mtp180) cc_final: 0.5709 (mtm180) REVERT: X 373 MET cc_start: 0.6826 (ptm) cc_final: 0.6607 (ptm) REVERT: X 391 LYS cc_start: 0.5274 (tptp) cc_final: 0.4572 (ttpt) REVERT: X 398 ILE cc_start: 0.6108 (OUTLIER) cc_final: 0.5333 (pt) REVERT: X 399 ARG cc_start: 0.6448 (mtm110) cc_final: 0.6171 (mtp180) REVERT: X 424 ASP cc_start: 0.6699 (t70) cc_final: 0.6472 (t70) outliers start: 95 outliers final: 20 residues processed: 1075 average time/residue: 1.9809 time to fit residues: 2493.4435 Evaluate side-chains 837 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 49 poor density : 788 time to evaluate : 5.347 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 334 ASN Chi-restraints excluded: chain B residue 398 ILE Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain C residue 3 ILE Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain E residue 33 ASN Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 398 ILE Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain F residue 33 ASN Chi-restraints excluded: chain F residue 237 VAL Chi-restraints excluded: chain F residue 398 ILE Chi-restraints excluded: chain H residue 3 ILE Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 334 ASN Chi-restraints excluded: chain J residue 398 ILE Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain K residue 33 ASN Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 334 ASN Chi-restraints excluded: chain K residue 398 ILE Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain L residue 33 ASN Chi-restraints excluded: chain L residue 237 VAL Chi-restraints excluded: chain L residue 398 ILE Chi-restraints excluded: chain N residue 3 ILE Chi-restraints excluded: chain Q residue 33 ASN Chi-restraints excluded: chain Q residue 328 THR Chi-restraints excluded: chain Q residue 398 ILE Chi-restraints excluded: chain Q residue 403 ILE Chi-restraints excluded: chain R residue 33 ASN Chi-restraints excluded: chain R residue 237 VAL Chi-restraints excluded: chain R residue 398 ILE Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 65 SER Chi-restraints excluded: chain S residue 398 ILE Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain T residue 33 ASN Chi-restraints excluded: chain T residue 237 VAL Chi-restraints excluded: chain T residue 398 ILE Chi-restraints excluded: chain U residue 4 GLN Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 334 ASN Chi-restraints excluded: chain W residue 398 ILE Chi-restraints excluded: chain W residue 403 ILE Chi-restraints excluded: chain X residue 33 ASN Chi-restraints excluded: chain X residue 398 ILE Chi-restraints excluded: chain X residue 403 ILE Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 540 random chunks: chunk 455 optimal weight: 0.6980 chunk 409 optimal weight: 1.9990 chunk 227 optimal weight: 0.9980 chunk 139 optimal weight: 5.9990 chunk 276 optimal weight: 9.9990 chunk 218 optimal weight: 5.9990 chunk 423 optimal weight: 10.0000 chunk 163 optimal weight: 9.9990 chunk 257 optimal weight: 0.9980 chunk 315 optimal weight: 0.9980 chunk 490 optimal weight: 8.9990 overall best weight: 1.1382 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 23 GLN B 165 ASN ** B 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** C 4 GLN ** F 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 210 GLN F 223 HIS I 4 GLN J 23 GLN J 165 ASN ** J 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 210 GLN M 4 GLN N 4 GLN P 4 GLN R 210 GLN S 23 GLN S 165 ASN T 210 GLN U 4 GLN W 23 GLN W 165 ASN ** W 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6404 moved from start: 0.1556 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 43464 Z= 0.147 Angle : 0.480 4.258 58968 Z= 0.256 Chirality : 0.040 0.137 6456 Planarity : 0.004 0.037 7716 Dihedral : 5.450 50.199 6068 Min Nonbonded Distance : 1.859 Molprobity Statistics. All-atom Clashscore : 14.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.58 % Favored : 96.42 % Rotamer: Outliers : 3.19 % Allowed : 18.72 % Favored : 78.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.59 (0.12), residues: 5364 helix: 1.78 (0.11), residues: 2100 sheet: -1.13 (0.16), residues: 960 loop : -0.11 (0.13), residues: 2304 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP J 423 HIS 0.006 0.001 HIS F 193 PHE 0.011 0.001 PHE Q 197 TYR 0.017 0.002 TYR S 294 ARG 0.006 0.000 ARG F 168 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 971 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 831 time to evaluate : 5.786 Fit side-chains REVERT: A 4 GLN cc_start: 0.4739 (mp10) cc_final: 0.4145 (mt0) REVERT: B 5 ARG cc_start: 0.6206 (mtp-110) cc_final: 0.5577 (ttt90) REVERT: B 15 GLU cc_start: 0.6329 (mm-30) cc_final: 0.5938 (mm-30) REVERT: B 33 ASN cc_start: 0.6687 (OUTLIER) cc_final: 0.6121 (p0) REVERT: B 35 GLU cc_start: 0.5794 (mm-30) cc_final: 0.5395 (mp0) REVERT: B 42 GLU cc_start: 0.4765 (pm20) cc_final: 0.4453 (pm20) REVERT: B 48 LYS cc_start: 0.6376 (mtpt) cc_final: 0.5700 (mmtm) REVERT: B 63 GLU cc_start: 0.6539 (pt0) cc_final: 0.6136 (mt-10) REVERT: B 72 ASP cc_start: 0.6501 (t70) cc_final: 0.6257 (t0) REVERT: B 86 ARG cc_start: 0.5876 (mmt90) cc_final: 0.4774 (mmm160) REVERT: B 116 GLU cc_start: 0.6025 (pt0) cc_final: 0.5689 (pt0) REVERT: B 126 ASN cc_start: 0.7270 (t0) cc_final: 0.6839 (t0) REVERT: B 180 GLU cc_start: 0.6451 (mm-30) cc_final: 0.5932 (mt-10) REVERT: B 221 ARG cc_start: 0.5442 (ttp-170) cc_final: 0.4712 (tpp-160) REVERT: B 278 LYS cc_start: 0.6570 (ttmm) cc_final: 0.6256 (tppp) REVERT: B 328 THR cc_start: 0.7405 (OUTLIER) cc_final: 0.7185 (m) REVERT: B 359 GLN cc_start: 0.6544 (mt0) cc_final: 0.6279 (mt0) REVERT: B 396 GLU cc_start: 0.6332 (mm-30) cc_final: 0.6046 (mm-30) REVERT: B 417 GLU cc_start: 0.5698 (tt0) cc_final: 0.5335 (mt-10) REVERT: B 420 GLU cc_start: 0.6071 (OUTLIER) cc_final: 0.4943 (mm-30) REVERT: B 425 MET cc_start: 0.7028 (mmt) cc_final: 0.6498 (mmp) REVERT: C 4 GLN cc_start: 0.4664 (mp10) cc_final: 0.3987 (tp40) REVERT: D 4 GLN cc_start: 0.4579 (mm-40) cc_final: 0.4062 (tp40) REVERT: E 2 SER cc_start: 0.6175 (p) cc_final: 0.5888 (p) REVERT: E 5 ARG cc_start: 0.6088 (mtp-110) cc_final: 0.5587 (ttp80) REVERT: E 10 ARG cc_start: 0.6135 (ttp-110) cc_final: 0.5912 (ttp80) REVERT: E 15 GLU cc_start: 0.6096 (mm-30) cc_final: 0.5752 (mm-30) REVERT: E 33 ASN cc_start: 0.6612 (OUTLIER) cc_final: 0.6163 (p0) REVERT: E 35 GLU cc_start: 0.5576 (mm-30) cc_final: 0.5305 (mp0) REVERT: E 48 LYS cc_start: 0.6575 (mtpt) cc_final: 0.5874 (mmpt) REVERT: E 57 GLU cc_start: 0.6645 (mp0) cc_final: 0.6290 (mp0) REVERT: E 62 ILE cc_start: 0.6803 (tp) cc_final: 0.6252 (pt) REVERT: E 63 GLU cc_start: 0.6341 (pt0) cc_final: 0.5892 (mt-10) REVERT: E 67 MET cc_start: 0.7046 (mtp) cc_final: 0.6682 (mtt) REVERT: E 72 ASP cc_start: 0.6306 (t70) cc_final: 0.6088 (t70) REVERT: E 73 LEU cc_start: 0.6341 (mt) cc_final: 0.6034 (mt) REVERT: E 86 ARG cc_start: 0.5910 (mmt90) cc_final: 0.4728 (mmm160) REVERT: E 115 LYS cc_start: 0.6384 (tptp) cc_final: 0.4750 (mmtm) REVERT: E 126 ASN cc_start: 0.7397 (t0) cc_final: 0.7148 (t0) REVERT: E 180 GLU cc_start: 0.6323 (mm-30) cc_final: 0.5982 (mt-10) REVERT: E 221 ARG cc_start: 0.6091 (ttp-170) cc_final: 0.5007 (tpp-160) REVERT: E 312 SER cc_start: 0.7460 (p) cc_final: 0.7213 (p) REVERT: E 328 THR cc_start: 0.7532 (OUTLIER) cc_final: 0.7200 (m) REVERT: E 357 LYS cc_start: 0.6655 (mtmp) cc_final: 0.6402 (mtpp) REVERT: E 358 ARG cc_start: 0.6388 (mtp180) cc_final: 0.5761 (mtm180) REVERT: E 424 ASP cc_start: 0.6724 (t70) cc_final: 0.6479 (t70) REVERT: E 425 MET cc_start: 0.6988 (mmt) cc_final: 0.6417 (mmp) REVERT: F 5 ARG cc_start: 0.6041 (mtp-110) cc_final: 0.5556 (ttp80) REVERT: F 10 ARG cc_start: 0.5995 (ttp-110) cc_final: 0.5773 (ttm110) REVERT: F 33 ASN cc_start: 0.6598 (OUTLIER) cc_final: 0.6265 (p0) REVERT: F 35 GLU cc_start: 0.5438 (mm-30) cc_final: 0.5135 (mp0) REVERT: F 48 LYS cc_start: 0.6575 (mtpt) cc_final: 0.5803 (mmtm) REVERT: F 57 GLU cc_start: 0.6403 (mt-10) cc_final: 0.6004 (mp0) REVERT: F 62 ILE cc_start: 0.6687 (OUTLIER) cc_final: 0.6111 (pt) REVERT: F 63 GLU cc_start: 0.6818 (pt0) cc_final: 0.6112 (mt-10) REVERT: F 86 ARG cc_start: 0.5827 (mmt90) cc_final: 0.4687 (mmm160) REVERT: F 93 ASP cc_start: 0.6219 (m-30) cc_final: 0.6015 (m-30) REVERT: F 115 LYS cc_start: 0.5879 (tptp) cc_final: 0.4277 (mmtm) REVERT: F 125 MET cc_start: 0.6348 (ttt) cc_final: 0.6131 (ttt) REVERT: F 126 ASN cc_start: 0.7470 (t0) cc_final: 0.7188 (t0) REVERT: F 160 MET cc_start: 0.5068 (ptt) cc_final: 0.4786 (mtm) REVERT: F 180 GLU cc_start: 0.6350 (mm-30) cc_final: 0.5869 (mt-10) REVERT: F 221 ARG cc_start: 0.5885 (ttp-170) cc_final: 0.4742 (tpp-160) REVERT: F 283 MET cc_start: 0.6537 (mtm) cc_final: 0.6261 (mtp) REVERT: F 328 THR cc_start: 0.7414 (OUTLIER) cc_final: 0.7066 (m) REVERT: F 358 ARG cc_start: 0.6147 (mtp180) cc_final: 0.5546 (mtm180) REVERT: F 396 GLU cc_start: 0.5827 (mm-30) cc_final: 0.5415 (mm-30) REVERT: F 399 ARG cc_start: 0.6007 (mtm110) cc_final: 0.5714 (mtp180) REVERT: F 417 GLU cc_start: 0.5637 (OUTLIER) cc_final: 0.5321 (mt-10) REVERT: G 4 GLN cc_start: 0.4510 (mm110) cc_final: 0.3908 (mt0) REVERT: H 4 GLN cc_start: 0.4810 (mp-120) cc_final: 0.4141 (mt0) REVERT: I 4 GLN cc_start: 0.4749 (mp10) cc_final: 0.4263 (tp40) REVERT: J 5 ARG cc_start: 0.6215 (mtp-110) cc_final: 0.5590 (ttt90) REVERT: J 15 GLU cc_start: 0.6352 (mm-30) cc_final: 0.5974 (mm-30) REVERT: J 33 ASN cc_start: 0.6640 (OUTLIER) cc_final: 0.6087 (p0) REVERT: J 35 GLU cc_start: 0.5776 (mm-30) cc_final: 0.5399 (mp0) REVERT: J 42 GLU cc_start: 0.4770 (pm20) cc_final: 0.4460 (pm20) REVERT: J 48 LYS cc_start: 0.6386 (mtpt) cc_final: 0.5694 (mmtm) REVERT: J 63 GLU cc_start: 0.6593 (pt0) cc_final: 0.6186 (mt-10) REVERT: J 72 ASP cc_start: 0.6506 (t70) cc_final: 0.6262 (t0) REVERT: J 86 ARG cc_start: 0.5882 (mmt90) cc_final: 0.4784 (mmm160) REVERT: J 116 GLU cc_start: 0.6019 (pt0) cc_final: 0.5704 (pt0) REVERT: J 126 ASN cc_start: 0.7269 (t0) cc_final: 0.6836 (t0) REVERT: J 180 GLU cc_start: 0.6492 (mm-30) cc_final: 0.5962 (mt-10) REVERT: J 221 ARG cc_start: 0.5431 (ttp-170) cc_final: 0.4721 (tpp-160) REVERT: J 278 LYS cc_start: 0.6565 (ttmm) cc_final: 0.6250 (tppp) REVERT: J 328 THR cc_start: 0.7406 (OUTLIER) cc_final: 0.7179 (m) REVERT: J 359 GLN cc_start: 0.6510 (mt0) cc_final: 0.6251 (mt0) REVERT: J 396 GLU cc_start: 0.6325 (mm-30) cc_final: 0.6040 (mm-30) REVERT: J 417 GLU cc_start: 0.5702 (tt0) cc_final: 0.5311 (mt-10) REVERT: J 420 GLU cc_start: 0.6073 (OUTLIER) cc_final: 0.4945 (mm-30) REVERT: J 425 MET cc_start: 0.7007 (mmt) cc_final: 0.6476 (mmp) REVERT: K 2 SER cc_start: 0.6185 (p) cc_final: 0.5904 (p) REVERT: K 5 ARG cc_start: 0.6109 (mtp-110) cc_final: 0.5601 (ttp80) REVERT: K 10 ARG cc_start: 0.6163 (ttp-110) cc_final: 0.5927 (ttp80) REVERT: K 15 GLU cc_start: 0.6139 (mm-30) cc_final: 0.5796 (mm-30) REVERT: K 33 ASN cc_start: 0.6615 (OUTLIER) cc_final: 0.6081 (p0) REVERT: K 35 GLU cc_start: 0.5558 (mm-30) cc_final: 0.5241 (mp0) REVERT: K 48 LYS cc_start: 0.6582 (mtpt) cc_final: 0.5867 (mmpt) REVERT: K 62 ILE cc_start: 0.6887 (tp) cc_final: 0.6360 (pt) REVERT: K 63 GLU cc_start: 0.6396 (pt0) cc_final: 0.5962 (mt-10) REVERT: K 67 MET cc_start: 0.7109 (mtp) cc_final: 0.6793 (mtt) REVERT: K 72 ASP cc_start: 0.6406 (t70) cc_final: 0.6093 (t70) REVERT: K 73 LEU cc_start: 0.6353 (mt) cc_final: 0.6059 (mt) REVERT: K 86 ARG cc_start: 0.5920 (mmt90) cc_final: 0.4734 (mmm160) REVERT: K 115 LYS cc_start: 0.6405 (tptp) cc_final: 0.4782 (mmtm) REVERT: K 126 ASN cc_start: 0.7412 (t0) cc_final: 0.7158 (t0) REVERT: K 180 GLU cc_start: 0.6462 (mm-30) cc_final: 0.5990 (mt-10) REVERT: K 221 ARG cc_start: 0.5729 (tpt-90) cc_final: 0.4972 (tpp-160) REVERT: K 312 SER cc_start: 0.7453 (p) cc_final: 0.7199 (p) REVERT: K 328 THR cc_start: 0.7528 (OUTLIER) cc_final: 0.7193 (m) REVERT: K 357 LYS cc_start: 0.6671 (mtmp) cc_final: 0.6416 (mtpp) REVERT: K 358 ARG cc_start: 0.6443 (mtp180) cc_final: 0.5759 (mtm180) REVERT: K 373 MET cc_start: 0.6579 (OUTLIER) cc_final: 0.6010 (ptm) REVERT: K 420 GLU cc_start: 0.6196 (OUTLIER) cc_final: 0.5916 (mm-30) REVERT: K 424 ASP cc_start: 0.6685 (t70) cc_final: 0.6435 (t70) REVERT: K 425 MET cc_start: 0.6984 (mmt) cc_final: 0.6475 (mmp) REVERT: L 5 ARG cc_start: 0.6058 (mtp-110) cc_final: 0.5578 (ttp80) REVERT: L 48 LYS cc_start: 0.6574 (mtpt) cc_final: 0.5808 (mmtm) REVERT: L 57 GLU cc_start: 0.6436 (mt-10) cc_final: 0.6071 (mp0) REVERT: L 62 ILE cc_start: 0.6702 (OUTLIER) cc_final: 0.6141 (pt) REVERT: L 63 GLU cc_start: 0.6922 (pt0) cc_final: 0.6178 (mt-10) REVERT: L 86 ARG cc_start: 0.5841 (mmt90) cc_final: 0.4699 (mmm160) REVERT: L 93 ASP cc_start: 0.6260 (m-30) cc_final: 0.6050 (m-30) REVERT: L 115 LYS cc_start: 0.5876 (tptp) cc_final: 0.4273 (mmtm) REVERT: L 125 MET cc_start: 0.6352 (ttt) cc_final: 0.6145 (ttt) REVERT: L 126 ASN cc_start: 0.7472 (t0) cc_final: 0.7191 (t0) REVERT: L 180 GLU cc_start: 0.6347 (mm-30) cc_final: 0.5870 (mt-10) REVERT: L 221 ARG cc_start: 0.5885 (ttp-170) cc_final: 0.4742 (tpp-160) REVERT: L 283 MET cc_start: 0.6531 (mtm) cc_final: 0.6270 (mtp) REVERT: L 328 THR cc_start: 0.7425 (OUTLIER) cc_final: 0.7077 (m) REVERT: L 358 ARG cc_start: 0.6120 (mtp180) cc_final: 0.5518 (mtm180) REVERT: L 396 GLU cc_start: 0.5810 (mm-30) cc_final: 0.5377 (mm-30) REVERT: L 399 ARG cc_start: 0.6021 (mtm110) cc_final: 0.5753 (mtp-110) REVERT: L 417 GLU cc_start: 0.5609 (OUTLIER) cc_final: 0.5299 (mt-10) REVERT: L 420 GLU cc_start: 0.6137 (OUTLIER) cc_final: 0.4987 (mm-30) REVERT: M 4 GLN cc_start: 0.4742 (mp10) cc_final: 0.4049 (tp-100) REVERT: N 4 GLN cc_start: 0.4719 (mp10) cc_final: 0.4297 (tp40) REVERT: O 4 GLN cc_start: 0.4607 (mp10) cc_final: 0.4142 (tp40) REVERT: P 4 GLN cc_start: 0.4593 (mm110) cc_final: 0.4025 (mt0) REVERT: Q 2 SER cc_start: 0.6235 (p) cc_final: 0.5946 (p) REVERT: Q 5 ARG cc_start: 0.6074 (mtp-110) cc_final: 0.5573 (ttp80) REVERT: Q 10 ARG cc_start: 0.6114 (ttp-110) cc_final: 0.5891 (ttp80) REVERT: Q 15 GLU cc_start: 0.6090 (mm-30) cc_final: 0.5746 (mm-30) REVERT: Q 48 LYS cc_start: 0.6576 (mtpt) cc_final: 0.5853 (mmpt) REVERT: Q 62 ILE cc_start: 0.6795 (tp) cc_final: 0.6235 (pt) REVERT: Q 63 GLU cc_start: 0.6340 (pt0) cc_final: 0.5882 (mt-10) REVERT: Q 67 MET cc_start: 0.7076 (mtp) cc_final: 0.6729 (mtt) REVERT: Q 72 ASP cc_start: 0.6313 (t70) cc_final: 0.6099 (t70) REVERT: Q 73 LEU cc_start: 0.6354 (mt) cc_final: 0.6044 (mt) REVERT: Q 86 ARG cc_start: 0.5919 (mmt90) cc_final: 0.4729 (mmm160) REVERT: Q 115 LYS cc_start: 0.6391 (OUTLIER) cc_final: 0.4749 (mmtm) REVERT: Q 126 ASN cc_start: 0.7396 (t0) cc_final: 0.7146 (t0) REVERT: Q 180 GLU cc_start: 0.6349 (mm-30) cc_final: 0.5993 (mt-10) REVERT: Q 221 ARG cc_start: 0.6130 (ttp-170) cc_final: 0.5083 (tpp-160) REVERT: Q 312 SER cc_start: 0.7460 (p) cc_final: 0.7213 (p) REVERT: Q 328 THR cc_start: 0.7524 (OUTLIER) cc_final: 0.7229 (m) REVERT: Q 357 LYS cc_start: 0.6682 (mtmp) cc_final: 0.6469 (mtpp) REVERT: Q 358 ARG cc_start: 0.6053 (mtp180) cc_final: 0.5662 (mtm180) REVERT: Q 359 GLN cc_start: 0.6639 (mt0) cc_final: 0.6352 (mt0) REVERT: Q 424 ASP cc_start: 0.6742 (t70) cc_final: 0.6497 (t70) REVERT: Q 425 MET cc_start: 0.7008 (mmt) cc_final: 0.6437 (mmp) REVERT: R 5 ARG cc_start: 0.6039 (mtp-110) cc_final: 0.5550 (ttp80) REVERT: R 10 ARG cc_start: 0.5963 (ttp-110) cc_final: 0.5762 (ttm110) REVERT: R 48 LYS cc_start: 0.6572 (mtpt) cc_final: 0.5805 (mmtm) REVERT: R 57 GLU cc_start: 0.6413 (mt-10) cc_final: 0.6019 (mp0) REVERT: R 62 ILE cc_start: 0.6693 (OUTLIER) cc_final: 0.6105 (pt) REVERT: R 63 GLU cc_start: 0.6906 (pt0) cc_final: 0.6141 (mt-10) REVERT: R 86 ARG cc_start: 0.5849 (mmt90) cc_final: 0.4713 (mmm160) REVERT: R 93 ASP cc_start: 0.6258 (m-30) cc_final: 0.6049 (m-30) REVERT: R 115 LYS cc_start: 0.5868 (tptp) cc_final: 0.4262 (mmtm) REVERT: R 125 MET cc_start: 0.6323 (ttt) cc_final: 0.6089 (ttt) REVERT: R 180 GLU cc_start: 0.6350 (mm-30) cc_final: 0.5872 (mt-10) REVERT: R 221 ARG cc_start: 0.5899 (ttp-170) cc_final: 0.4755 (tpp-160) REVERT: R 283 MET cc_start: 0.6538 (mtm) cc_final: 0.6261 (mtp) REVERT: R 328 THR cc_start: 0.7412 (OUTLIER) cc_final: 0.7062 (m) REVERT: R 358 ARG cc_start: 0.6130 (mtp180) cc_final: 0.5504 (mtm180) REVERT: R 396 GLU cc_start: 0.5828 (mm-30) cc_final: 0.5415 (mm-30) REVERT: R 399 ARG cc_start: 0.6007 (mtm110) cc_final: 0.5713 (mtp180) REVERT: R 417 GLU cc_start: 0.5636 (OUTLIER) cc_final: 0.5318 (mt-10) REVERT: S 5 ARG cc_start: 0.6180 (mtp-110) cc_final: 0.5574 (ttm-80) REVERT: S 33 ASN cc_start: 0.6708 (OUTLIER) cc_final: 0.6122 (p0) REVERT: S 35 GLU cc_start: 0.5787 (mm-30) cc_final: 0.5381 (mp0) REVERT: S 42 GLU cc_start: 0.4792 (pm20) cc_final: 0.4484 (pm20) REVERT: S 48 LYS cc_start: 0.6507 (mtpt) cc_final: 0.5935 (mttp) REVERT: S 86 ARG cc_start: 0.5873 (mmt90) cc_final: 0.4760 (mmm160) REVERT: S 116 GLU cc_start: 0.6005 (pt0) cc_final: 0.5643 (pt0) REVERT: S 126 ASN cc_start: 0.7313 (t0) cc_final: 0.6873 (t0) REVERT: S 180 GLU cc_start: 0.6428 (mm-30) cc_final: 0.5944 (mt-10) REVERT: S 221 ARG cc_start: 0.5509 (ttp-170) cc_final: 0.4837 (tpp-160) REVERT: S 273 MET cc_start: 0.6961 (mtp) cc_final: 0.6585 (mtp) REVERT: S 317 MET cc_start: 0.7003 (OUTLIER) cc_final: 0.5541 (ttt) REVERT: S 359 GLN cc_start: 0.6588 (mt0) cc_final: 0.6352 (mt0) REVERT: S 396 GLU cc_start: 0.6338 (mm-30) cc_final: 0.6054 (mm-30) REVERT: S 417 GLU cc_start: 0.5610 (tt0) cc_final: 0.5187 (mt-10) REVERT: S 420 GLU cc_start: 0.5786 (tm-30) cc_final: 0.5396 (tp30) REVERT: S 424 ASP cc_start: 0.6652 (t70) cc_final: 0.6408 (t70) REVERT: T 5 ARG cc_start: 0.6063 (mtp-110) cc_final: 0.5582 (ttp80) REVERT: T 10 ARG cc_start: 0.5989 (ttp-110) cc_final: 0.5789 (ttm110) REVERT: T 48 LYS cc_start: 0.6520 (mtpt) cc_final: 0.5734 (mmtm) REVERT: T 57 GLU cc_start: 0.6371 (mt-10) cc_final: 0.5985 (mp0) REVERT: T 62 ILE cc_start: 0.6638 (OUTLIER) cc_final: 0.6043 (pt) REVERT: T 63 GLU cc_start: 0.6791 (pt0) cc_final: 0.6006 (mt-10) REVERT: T 86 ARG cc_start: 0.5851 (mmt90) cc_final: 0.4715 (mmm160) REVERT: T 93 ASP cc_start: 0.6255 (m-30) cc_final: 0.6047 (m-30) REVERT: T 115 LYS cc_start: 0.5898 (tptp) cc_final: 0.4294 (mmtm) REVERT: T 125 MET cc_start: 0.6353 (ttt) cc_final: 0.6123 (ttt) REVERT: T 180 GLU cc_start: 0.6352 (mm-30) cc_final: 0.5871 (mt-10) REVERT: T 221 ARG cc_start: 0.5866 (ttp-170) cc_final: 0.4718 (tpp-160) REVERT: T 283 MET cc_start: 0.6547 (mtm) cc_final: 0.6266 (mtp) REVERT: T 328 THR cc_start: 0.7433 (OUTLIER) cc_final: 0.7085 (m) REVERT: T 358 ARG cc_start: 0.6123 (mtp180) cc_final: 0.5521 (mtm180) REVERT: T 396 GLU cc_start: 0.5825 (mm-30) cc_final: 0.5391 (mm-30) REVERT: T 399 ARG cc_start: 0.6030 (mtm110) cc_final: 0.5761 (mtp-110) REVERT: T 417 GLU cc_start: 0.5615 (OUTLIER) cc_final: 0.5307 (mt-10) REVERT: T 420 GLU cc_start: 0.6138 (OUTLIER) cc_final: 0.4988 (mm-30) REVERT: U 4 GLN cc_start: 0.4642 (mm-40) cc_final: 0.3768 (mt0) REVERT: V 4 GLN cc_start: 0.4730 (mp-120) cc_final: 0.3971 (tp40) REVERT: W 5 ARG cc_start: 0.6204 (mtp-110) cc_final: 0.5551 (ttt90) REVERT: W 15 GLU cc_start: 0.6343 (mm-30) cc_final: 0.5962 (mm-30) REVERT: W 33 ASN cc_start: 0.6640 (OUTLIER) cc_final: 0.6091 (p0) REVERT: W 35 GLU cc_start: 0.5773 (mm-30) cc_final: 0.5395 (mp0) REVERT: W 42 GLU cc_start: 0.4738 (pm20) cc_final: 0.4429 (pm20) REVERT: W 48 LYS cc_start: 0.6389 (mtpt) cc_final: 0.5709 (mmtm) REVERT: W 62 ILE cc_start: 0.6661 (OUTLIER) cc_final: 0.6095 (pt) REVERT: W 63 GLU cc_start: 0.6412 (pt0) cc_final: 0.5982 (mt-10) REVERT: W 72 ASP cc_start: 0.6502 (t70) cc_final: 0.6258 (t0) REVERT: W 86 ARG cc_start: 0.5879 (mmt90) cc_final: 0.4781 (mmm160) REVERT: W 116 GLU cc_start: 0.5999 (pt0) cc_final: 0.5677 (pt0) REVERT: W 126 ASN cc_start: 0.7275 (t0) cc_final: 0.6845 (t0) REVERT: W 180 GLU cc_start: 0.6455 (mm-30) cc_final: 0.5936 (mt-10) REVERT: W 221 ARG cc_start: 0.5477 (ttp-170) cc_final: 0.4781 (tpp-160) REVERT: W 278 LYS cc_start: 0.6543 (ttmm) cc_final: 0.6230 (tppp) REVERT: W 328 THR cc_start: 0.7401 (OUTLIER) cc_final: 0.7181 (m) REVERT: W 359 GLN cc_start: 0.6494 (mt0) cc_final: 0.6233 (mt0) REVERT: W 396 GLU cc_start: 0.6320 (mm-30) cc_final: 0.6033 (mm-30) REVERT: W 417 GLU cc_start: 0.5621 (tt0) cc_final: 0.5260 (mt-10) REVERT: W 420 GLU cc_start: 0.5997 (OUTLIER) cc_final: 0.4915 (mm-30) REVERT: W 425 MET cc_start: 0.7005 (mmt) cc_final: 0.6473 (mmp) REVERT: X 2 SER cc_start: 0.6185 (p) cc_final: 0.5861 (p) REVERT: X 5 ARG cc_start: 0.6055 (mtp-110) cc_final: 0.5557 (ttp80) REVERT: X 10 ARG cc_start: 0.6157 (ttp-110) cc_final: 0.5947 (ttp80) REVERT: X 15 GLU cc_start: 0.6064 (mm-30) cc_final: 0.5697 (mm-30) REVERT: X 33 ASN cc_start: 0.6643 (OUTLIER) cc_final: 0.6158 (p0) REVERT: X 35 GLU cc_start: 0.5483 (mm-30) cc_final: 0.5207 (mp0) REVERT: X 48 LYS cc_start: 0.6632 (mtpt) cc_final: 0.5869 (mmpt) REVERT: X 57 GLU cc_start: 0.6386 (mt-10) cc_final: 0.6115 (mp0) REVERT: X 62 ILE cc_start: 0.6788 (tp) cc_final: 0.6250 (pt) REVERT: X 67 MET cc_start: 0.7121 (mtp) cc_final: 0.6736 (mtt) REVERT: X 86 ARG cc_start: 0.5927 (mmt90) cc_final: 0.4742 (mmm160) REVERT: X 115 LYS cc_start: 0.6296 (tptp) cc_final: 0.4672 (mmtm) REVERT: X 126 ASN cc_start: 0.7340 (t0) cc_final: 0.7074 (t0) REVERT: X 180 GLU cc_start: 0.6437 (mm-30) cc_final: 0.5951 (mt-10) REVERT: X 221 ARG cc_start: 0.5951 (ttp-170) cc_final: 0.4894 (tpp-160) REVERT: X 312 SER cc_start: 0.7428 (p) cc_final: 0.7169 (p) REVERT: X 317 MET cc_start: 0.6850 (tpt) cc_final: 0.6541 (tpp) REVERT: X 357 LYS cc_start: 0.6694 (mtmp) cc_final: 0.6446 (mtpp) REVERT: X 358 ARG cc_start: 0.6492 (mtp180) cc_final: 0.5723 (mtm180) REVERT: X 420 GLU cc_start: 0.6232 (OUTLIER) cc_final: 0.5994 (mm-30) REVERT: X 424 ASP cc_start: 0.6726 (t70) cc_final: 0.6491 (t70) REVERT: X 425 MET cc_start: 0.6989 (mmt) cc_final: 0.6420 (mmp) outliers start: 140 outliers final: 47 residues processed: 893 average time/residue: 1.8700 time to fit residues: 1977.6247 Evaluate side-chains 877 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 84 poor density : 793 time to evaluate : 4.787 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 160 MET Chi-restraints excluded: chain B residue 179 PHE Chi-restraints excluded: chain B residue 237 VAL Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain E residue 33 ASN Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 237 VAL Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 373 MET Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain F residue 33 ASN Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 326 LEU Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 417 GLU Chi-restraints excluded: chain G residue 3 ILE Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 160 MET Chi-restraints excluded: chain J residue 179 PHE Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 328 THR Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 33 ASN Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 373 MET Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 62 ILE Chi-restraints excluded: chain L residue 326 LEU Chi-restraints excluded: chain L residue 328 THR Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 417 GLU Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain Q residue 36 ILE Chi-restraints excluded: chain Q residue 115 LYS Chi-restraints excluded: chain Q residue 237 VAL Chi-restraints excluded: chain Q residue 328 THR Chi-restraints excluded: chain Q residue 373 MET Chi-restraints excluded: chain Q residue 403 ILE Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 62 ILE Chi-restraints excluded: chain R residue 326 LEU Chi-restraints excluded: chain R residue 328 THR Chi-restraints excluded: chain R residue 403 ILE Chi-restraints excluded: chain R residue 417 GLU Chi-restraints excluded: chain S residue 15 GLU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 160 MET Chi-restraints excluded: chain S residue 237 VAL Chi-restraints excluded: chain S residue 317 MET Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 62 ILE Chi-restraints excluded: chain T residue 326 LEU Chi-restraints excluded: chain T residue 328 THR Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 417 GLU Chi-restraints excluded: chain T residue 420 GLU Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 179 PHE Chi-restraints excluded: chain W residue 237 VAL Chi-restraints excluded: chain W residue 328 THR Chi-restraints excluded: chain W residue 403 ILE Chi-restraints excluded: chain W residue 420 GLU Chi-restraints excluded: chain X residue 33 ASN Chi-restraints excluded: chain X residue 36 ILE Chi-restraints excluded: chain X residue 237 VAL Chi-restraints excluded: chain X residue 326 LEU Chi-restraints excluded: chain X residue 403 ILE Chi-restraints excluded: chain X residue 420 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 540 random chunks: chunk 272 optimal weight: 0.9990 chunk 152 optimal weight: 0.0770 chunk 408 optimal weight: 2.9990 chunk 333 optimal weight: 0.8980 chunk 135 optimal weight: 20.0000 chunk 491 optimal weight: 6.9990 chunk 530 optimal weight: 4.9990 chunk 437 optimal weight: 6.9990 chunk 487 optimal weight: 9.9990 chunk 167 optimal weight: 8.9990 chunk 394 optimal weight: 7.9990 overall best weight: 1.9944 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 210 GLN ** J 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 33 ASN L 210 GLN L 223 HIS Q 33 ASN R 33 ASN R 210 GLN R 223 HIS T 33 ASN T 210 GLN ** W 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6425 moved from start: 0.2083 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 43464 Z= 0.208 Angle : 0.545 5.402 58968 Z= 0.292 Chirality : 0.042 0.142 6456 Planarity : 0.005 0.046 7716 Dihedral : 5.667 58.530 6011 Min Nonbonded Distance : 1.874 Molprobity Statistics. All-atom Clashscore : 16.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.18 % Favored : 95.82 % Rotamer: Outliers : 4.21 % Allowed : 17.33 % Favored : 78.46 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.22 (0.11), residues: 5364 helix: 1.31 (0.11), residues: 2196 sheet: -1.45 (0.16), residues: 780 loop : -0.28 (0.12), residues: 2388 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.002 TRP S 423 HIS 0.006 0.001 HIS W 193 PHE 0.015 0.002 PHE Q 197 TYR 0.025 0.002 TYR S 294 ARG 0.004 0.001 ARG S 167 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 995 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 185 poor density : 810 time to evaluate : 4.778 Fit side-chains REVERT: A 4 GLN cc_start: 0.4564 (mp10) cc_final: 0.3904 (mt0) REVERT: B 5 ARG cc_start: 0.6254 (mtp-110) cc_final: 0.5511 (ttt180) REVERT: B 15 GLU cc_start: 0.6294 (mm-30) cc_final: 0.5923 (mm-30) REVERT: B 33 ASN cc_start: 0.6926 (OUTLIER) cc_final: 0.6486 (p0) REVERT: B 35 GLU cc_start: 0.6075 (mm-30) cc_final: 0.5723 (mp0) REVERT: B 42 GLU cc_start: 0.4664 (pm20) cc_final: 0.4325 (pm20) REVERT: B 48 LYS cc_start: 0.6258 (mtpt) cc_final: 0.5587 (mmtm) REVERT: B 50 MET cc_start: 0.5207 (OUTLIER) cc_final: 0.4884 (ttm) REVERT: B 63 GLU cc_start: 0.6674 (pt0) cc_final: 0.6072 (mt-10) REVERT: B 86 ARG cc_start: 0.5808 (mmt90) cc_final: 0.4765 (mmm160) REVERT: B 116 GLU cc_start: 0.5670 (pt0) cc_final: 0.5368 (pt0) REVERT: B 126 ASN cc_start: 0.7307 (t0) cc_final: 0.6891 (t0) REVERT: B 180 GLU cc_start: 0.6567 (mm-30) cc_final: 0.6025 (mt-10) REVERT: B 221 ARG cc_start: 0.5577 (ttp-170) cc_final: 0.4750 (tpp-160) REVERT: B 222 GLN cc_start: 0.6197 (OUTLIER) cc_final: 0.5446 (mt0) REVERT: B 317 MET cc_start: 0.7012 (OUTLIER) cc_final: 0.5033 (tpt) REVERT: B 391 LYS cc_start: 0.5894 (OUTLIER) cc_final: 0.5223 (ttpt) REVERT: B 396 GLU cc_start: 0.6214 (mm-30) cc_final: 0.5986 (mm-30) REVERT: B 417 GLU cc_start: 0.5467 (tt0) cc_final: 0.5167 (mt-10) REVERT: B 420 GLU cc_start: 0.6065 (OUTLIER) cc_final: 0.4973 (mm-30) REVERT: B 425 MET cc_start: 0.7055 (mmt) cc_final: 0.6507 (mmp) REVERT: C 4 GLN cc_start: 0.4567 (mp10) cc_final: 0.3993 (mt0) REVERT: C 6 GLU cc_start: 0.5431 (tp30) cc_final: 0.4547 (mm-30) REVERT: D 4 GLN cc_start: 0.4673 (mm-40) cc_final: 0.4068 (tp40) REVERT: E 10 ARG cc_start: 0.6215 (ttp-110) cc_final: 0.5994 (ttp80) REVERT: E 15 GLU cc_start: 0.6048 (mm-30) cc_final: 0.5723 (mm-30) REVERT: E 33 ASN cc_start: 0.6627 (OUTLIER) cc_final: 0.6233 (p0) REVERT: E 35 GLU cc_start: 0.5685 (mm-30) cc_final: 0.5439 (mp0) REVERT: E 48 LYS cc_start: 0.6495 (mtpt) cc_final: 0.5763 (mmpt) REVERT: E 57 GLU cc_start: 0.6754 (OUTLIER) cc_final: 0.6317 (mp0) REVERT: E 62 ILE cc_start: 0.6856 (OUTLIER) cc_final: 0.6306 (pt) REVERT: E 63 GLU cc_start: 0.6590 (pt0) cc_final: 0.5914 (mt-10) REVERT: E 67 MET cc_start: 0.7162 (mtp) cc_final: 0.6907 (mtt) REVERT: E 72 ASP cc_start: 0.6381 (t70) cc_final: 0.6180 (t0) REVERT: E 73 LEU cc_start: 0.6413 (mt) cc_final: 0.6145 (mt) REVERT: E 86 ARG cc_start: 0.5932 (mmt90) cc_final: 0.4732 (mmm160) REVERT: E 96 LYS cc_start: 0.6763 (mttm) cc_final: 0.5824 (mmmt) REVERT: E 115 LYS cc_start: 0.6162 (OUTLIER) cc_final: 0.4592 (mmtm) REVERT: E 116 GLU cc_start: 0.5823 (pt0) cc_final: 0.5254 (pt0) REVERT: E 126 ASN cc_start: 0.7410 (t0) cc_final: 0.7025 (t0) REVERT: E 180 GLU cc_start: 0.6555 (mm-30) cc_final: 0.6142 (mt-10) REVERT: E 221 ARG cc_start: 0.6165 (ttp-170) cc_final: 0.4973 (tpp-160) REVERT: E 312 SER cc_start: 0.7311 (p) cc_final: 0.7050 (p) REVERT: E 317 MET cc_start: 0.7254 (OUTLIER) cc_final: 0.5410 (tpt) REVERT: E 328 THR cc_start: 0.7509 (t) cc_final: 0.7257 (m) REVERT: E 357 LYS cc_start: 0.6650 (mtmp) cc_final: 0.6412 (mtpp) REVERT: E 358 ARG cc_start: 0.6395 (mtp180) cc_final: 0.5748 (mtm180) REVERT: E 424 ASP cc_start: 0.6776 (t70) cc_final: 0.6570 (t70) REVERT: F 5 ARG cc_start: 0.6001 (mtp-110) cc_final: 0.5445 (ttt90) REVERT: F 33 ASN cc_start: 0.6853 (OUTLIER) cc_final: 0.6222 (p0) REVERT: F 35 GLU cc_start: 0.5592 (mm-30) cc_final: 0.5213 (mp0) REVERT: F 48 LYS cc_start: 0.6268 (mtpt) cc_final: 0.5573 (mmtm) REVERT: F 57 GLU cc_start: 0.6356 (mt-10) cc_final: 0.6050 (mp0) REVERT: F 63 GLU cc_start: 0.6879 (pt0) cc_final: 0.6191 (mt-10) REVERT: F 86 ARG cc_start: 0.5955 (mmt90) cc_final: 0.4811 (mmm160) REVERT: F 93 ASP cc_start: 0.6192 (m-30) cc_final: 0.5975 (m-30) REVERT: F 96 LYS cc_start: 0.6571 (mttm) cc_final: 0.5597 (mmmt) REVERT: F 115 LYS cc_start: 0.5827 (tptp) cc_final: 0.4286 (mmtm) REVERT: F 125 MET cc_start: 0.6535 (ttt) cc_final: 0.6282 (ttt) REVERT: F 126 ASN cc_start: 0.7482 (t0) cc_final: 0.7214 (t0) REVERT: F 180 GLU cc_start: 0.6558 (mm-30) cc_final: 0.6158 (mt-10) REVERT: F 221 ARG cc_start: 0.5875 (ttp-170) cc_final: 0.4684 (tpp-160) REVERT: F 328 THR cc_start: 0.7423 (t) cc_final: 0.7088 (m) REVERT: F 350 ARG cc_start: 0.6684 (OUTLIER) cc_final: 0.6096 (tpt90) REVERT: F 358 ARG cc_start: 0.6256 (mtp180) cc_final: 0.5640 (mtm180) REVERT: F 396 GLU cc_start: 0.5915 (mm-30) cc_final: 0.5536 (mm-30) REVERT: F 399 ARG cc_start: 0.5930 (mtm110) cc_final: 0.5708 (mtp-110) REVERT: F 417 GLU cc_start: 0.5595 (OUTLIER) cc_final: 0.5286 (mt-10) REVERT: G 4 GLN cc_start: 0.4397 (mm110) cc_final: 0.3736 (mt0) REVERT: H 4 GLN cc_start: 0.4953 (mp-120) cc_final: 0.4222 (mt0) REVERT: I 4 GLN cc_start: 0.4725 (mp10) cc_final: 0.3937 (mt0) REVERT: J 5 ARG cc_start: 0.6261 (mtp-110) cc_final: 0.5519 (ttt180) REVERT: J 15 GLU cc_start: 0.6301 (mm-30) cc_final: 0.5929 (mm-30) REVERT: J 33 ASN cc_start: 0.6865 (OUTLIER) cc_final: 0.6445 (p0) REVERT: J 35 GLU cc_start: 0.6078 (mm-30) cc_final: 0.5734 (mp0) REVERT: J 42 GLU cc_start: 0.4669 (pm20) cc_final: 0.4326 (pm20) REVERT: J 48 LYS cc_start: 0.6288 (mtpt) cc_final: 0.5615 (mmtm) REVERT: J 50 MET cc_start: 0.5179 (OUTLIER) cc_final: 0.4859 (ttm) REVERT: J 57 GLU cc_start: 0.6334 (OUTLIER) cc_final: 0.6054 (mt-10) REVERT: J 63 GLU cc_start: 0.6772 (pt0) cc_final: 0.6195 (mt-10) REVERT: J 86 ARG cc_start: 0.5814 (mmt90) cc_final: 0.4774 (mmm160) REVERT: J 116 GLU cc_start: 0.5645 (pt0) cc_final: 0.5340 (pt0) REVERT: J 126 ASN cc_start: 0.7302 (t0) cc_final: 0.6884 (t0) REVERT: J 157 LEU cc_start: 0.6536 (OUTLIER) cc_final: 0.6092 (tt) REVERT: J 180 GLU cc_start: 0.6574 (mm-30) cc_final: 0.6031 (mt-10) REVERT: J 221 ARG cc_start: 0.5444 (ttp-170) cc_final: 0.4670 (tpp-160) REVERT: J 222 GLN cc_start: 0.6154 (OUTLIER) cc_final: 0.5401 (mt0) REVERT: J 317 MET cc_start: 0.7003 (OUTLIER) cc_final: 0.5026 (tpt) REVERT: J 391 LYS cc_start: 0.5888 (OUTLIER) cc_final: 0.5217 (ttpt) REVERT: J 396 GLU cc_start: 0.6182 (mm-30) cc_final: 0.5965 (mm-30) REVERT: J 417 GLU cc_start: 0.5469 (tt0) cc_final: 0.5167 (mt-10) REVERT: J 420 GLU cc_start: 0.6066 (OUTLIER) cc_final: 0.4973 (mm-30) REVERT: J 425 MET cc_start: 0.7038 (mmt) cc_final: 0.6489 (mmp) REVERT: K 2 SER cc_start: 0.6247 (p) cc_final: 0.5936 (p) REVERT: K 5 ARG cc_start: 0.6079 (mtp-110) cc_final: 0.5578 (ttp80) REVERT: K 15 GLU cc_start: 0.6066 (mm-30) cc_final: 0.5742 (mm-30) REVERT: K 33 ASN cc_start: 0.6658 (OUTLIER) cc_final: 0.6329 (p0) REVERT: K 35 GLU cc_start: 0.5722 (mm-30) cc_final: 0.5476 (mp0) REVERT: K 48 LYS cc_start: 0.6447 (mtpt) cc_final: 0.5754 (mmpt) REVERT: K 57 GLU cc_start: 0.6295 (mt-10) cc_final: 0.6000 (mp0) REVERT: K 62 ILE cc_start: 0.6852 (OUTLIER) cc_final: 0.6298 (pt) REVERT: K 63 GLU cc_start: 0.6488 (pt0) cc_final: 0.5838 (mt-10) REVERT: K 67 MET cc_start: 0.7192 (mtp) cc_final: 0.6889 (mtt) REVERT: K 72 ASP cc_start: 0.6558 (t70) cc_final: 0.6320 (t0) REVERT: K 73 LEU cc_start: 0.6448 (mt) cc_final: 0.6172 (mt) REVERT: K 86 ARG cc_start: 0.5924 (mmt90) cc_final: 0.4752 (mmm160) REVERT: K 96 LYS cc_start: 0.6717 (mttm) cc_final: 0.5780 (mmmt) REVERT: K 115 LYS cc_start: 0.6168 (tptp) cc_final: 0.4604 (mmtm) REVERT: K 116 GLU cc_start: 0.5828 (pt0) cc_final: 0.5255 (pt0) REVERT: K 126 ASN cc_start: 0.7415 (t0) cc_final: 0.7049 (t0) REVERT: K 180 GLU cc_start: 0.6459 (mm-30) cc_final: 0.6013 (mt-10) REVERT: K 221 ARG cc_start: 0.5786 (tpt-90) cc_final: 0.4938 (tpp-160) REVERT: K 312 SER cc_start: 0.7304 (p) cc_final: 0.7044 (p) REVERT: K 317 MET cc_start: 0.7040 (OUTLIER) cc_final: 0.5445 (tpt) REVERT: K 328 THR cc_start: 0.7519 (t) cc_final: 0.7268 (m) REVERT: K 357 LYS cc_start: 0.6662 (mtmp) cc_final: 0.6425 (mtpp) REVERT: K 358 ARG cc_start: 0.6348 (mtp180) cc_final: 0.5677 (mtm180) REVERT: K 373 MET cc_start: 0.6624 (OUTLIER) cc_final: 0.5863 (ptm) REVERT: K 420 GLU cc_start: 0.6246 (OUTLIER) cc_final: 0.5968 (mm-30) REVERT: L 5 ARG cc_start: 0.5926 (mtp-110) cc_final: 0.5424 (ttt90) REVERT: L 48 LYS cc_start: 0.6268 (mtpt) cc_final: 0.5573 (mmtm) REVERT: L 57 GLU cc_start: 0.6411 (mt-10) cc_final: 0.6000 (mp0) REVERT: L 63 GLU cc_start: 0.6863 (pt0) cc_final: 0.6202 (mt-10) REVERT: L 86 ARG cc_start: 0.5955 (mmt90) cc_final: 0.4812 (mmm160) REVERT: L 93 ASP cc_start: 0.6189 (m-30) cc_final: 0.5964 (m-30) REVERT: L 96 LYS cc_start: 0.6594 (mttm) cc_final: 0.5621 (mmmt) REVERT: L 115 LYS cc_start: 0.5817 (tptp) cc_final: 0.4270 (mmtm) REVERT: L 125 MET cc_start: 0.6598 (ttt) cc_final: 0.6353 (ttt) REVERT: L 126 ASN cc_start: 0.7484 (t0) cc_final: 0.7215 (t0) REVERT: L 180 GLU cc_start: 0.6557 (mm-30) cc_final: 0.6162 (mt-10) REVERT: L 221 ARG cc_start: 0.5870 (ttp-170) cc_final: 0.4685 (tpp-160) REVERT: L 317 MET cc_start: 0.7149 (OUTLIER) cc_final: 0.5118 (tpt) REVERT: L 328 THR cc_start: 0.7437 (t) cc_final: 0.7096 (m) REVERT: L 350 ARG cc_start: 0.6684 (OUTLIER) cc_final: 0.6089 (tpt90) REVERT: L 358 ARG cc_start: 0.6208 (mtp180) cc_final: 0.5559 (mtm180) REVERT: L 396 GLU cc_start: 0.5904 (mm-30) cc_final: 0.5525 (mm-30) REVERT: L 399 ARG cc_start: 0.5942 (mtm110) cc_final: 0.5693 (mtp-110) REVERT: L 417 GLU cc_start: 0.5622 (OUTLIER) cc_final: 0.5309 (mt-10) REVERT: M 4 GLN cc_start: 0.4593 (mp10) cc_final: 0.3846 (tp40) REVERT: N 4 GLN cc_start: 0.4567 (mp10) cc_final: 0.4076 (tp40) REVERT: O 4 GLN cc_start: 0.4704 (mp10) cc_final: 0.3977 (mt0) REVERT: P 4 GLN cc_start: 0.4747 (mm110) cc_final: 0.4022 (mt0) REVERT: Q 15 GLU cc_start: 0.6044 (mm-30) cc_final: 0.5710 (mm-30) REVERT: Q 35 GLU cc_start: 0.6526 (OUTLIER) cc_final: 0.5773 (mp0) REVERT: Q 48 LYS cc_start: 0.6472 (mtpt) cc_final: 0.5779 (mmpt) REVERT: Q 57 GLU cc_start: 0.6336 (mt-10) cc_final: 0.6003 (mp0) REVERT: Q 62 ILE cc_start: 0.6869 (OUTLIER) cc_final: 0.6312 (pt) REVERT: Q 63 GLU cc_start: 0.6584 (pt0) cc_final: 0.5869 (mt-10) REVERT: Q 67 MET cc_start: 0.7173 (mtp) cc_final: 0.6923 (mtt) REVERT: Q 73 LEU cc_start: 0.6422 (mt) cc_final: 0.6150 (mt) REVERT: Q 86 ARG cc_start: 0.5941 (mmt90) cc_final: 0.4757 (mmm160) REVERT: Q 96 LYS cc_start: 0.6760 (mttm) cc_final: 0.5826 (mmmt) REVERT: Q 115 LYS cc_start: 0.6151 (OUTLIER) cc_final: 0.4594 (mmtm) REVERT: Q 116 GLU cc_start: 0.5815 (pt0) cc_final: 0.5206 (pt0) REVERT: Q 126 ASN cc_start: 0.7409 (t0) cc_final: 0.7023 (t0) REVERT: Q 180 GLU cc_start: 0.6515 (mm-30) cc_final: 0.6139 (mt-10) REVERT: Q 221 ARG cc_start: 0.6187 (ttp-170) cc_final: 0.4931 (tpp-160) REVERT: Q 312 SER cc_start: 0.7313 (p) cc_final: 0.7052 (p) REVERT: Q 328 THR cc_start: 0.7504 (t) cc_final: 0.7258 (m) REVERT: Q 357 LYS cc_start: 0.6669 (mtmp) cc_final: 0.6418 (mtpp) REVERT: Q 358 ARG cc_start: 0.6326 (mtp180) cc_final: 0.5797 (mtm180) REVERT: Q 424 ASP cc_start: 0.6792 (t70) cc_final: 0.6563 (t70) REVERT: Q 425 MET cc_start: 0.7086 (mmt) cc_final: 0.6479 (mmp) REVERT: R 5 ARG cc_start: 0.5997 (mtp-110) cc_final: 0.5443 (ttt90) REVERT: R 48 LYS cc_start: 0.6264 (mtpt) cc_final: 0.5569 (mmtm) REVERT: R 57 GLU cc_start: 0.6371 (mt-10) cc_final: 0.6068 (mp0) REVERT: R 63 GLU cc_start: 0.6883 (pt0) cc_final: 0.6197 (mt-10) REVERT: R 86 ARG cc_start: 0.5966 (mmt90) cc_final: 0.4828 (mmm160) REVERT: R 93 ASP cc_start: 0.6176 (m-30) cc_final: 0.5951 (m-30) REVERT: R 96 LYS cc_start: 0.6568 (mttm) cc_final: 0.5595 (mmmt) REVERT: R 115 LYS cc_start: 0.5814 (tptp) cc_final: 0.4270 (mmtm) REVERT: R 125 MET cc_start: 0.6557 (ttt) cc_final: 0.6272 (ttt) REVERT: R 180 GLU cc_start: 0.6559 (mm-30) cc_final: 0.6163 (mt-10) REVERT: R 221 ARG cc_start: 0.5887 (ttp-170) cc_final: 0.4698 (tpp-160) REVERT: R 317 MET cc_start: 0.7151 (OUTLIER) cc_final: 0.5434 (tpt) REVERT: R 328 THR cc_start: 0.7422 (t) cc_final: 0.7080 (m) REVERT: R 350 ARG cc_start: 0.6682 (OUTLIER) cc_final: 0.6096 (tpt90) REVERT: R 358 ARG cc_start: 0.6147 (mtp180) cc_final: 0.5505 (mtm180) REVERT: R 396 GLU cc_start: 0.5913 (mm-30) cc_final: 0.5533 (mm-30) REVERT: R 399 ARG cc_start: 0.5929 (mtm110) cc_final: 0.5706 (mtp-110) REVERT: R 417 GLU cc_start: 0.5588 (OUTLIER) cc_final: 0.5278 (mt-10) REVERT: S 5 ARG cc_start: 0.6233 (mtp-110) cc_final: 0.5684 (ttt90) REVERT: S 33 ASN cc_start: 0.6928 (OUTLIER) cc_final: 0.6481 (p0) REVERT: S 35 GLU cc_start: 0.6119 (mm-30) cc_final: 0.5720 (mp0) REVERT: S 42 GLU cc_start: 0.4675 (pm20) cc_final: 0.4330 (pm20) REVERT: S 48 LYS cc_start: 0.6301 (mtpt) cc_final: 0.5596 (mmtm) REVERT: S 50 MET cc_start: 0.5228 (ttp) cc_final: 0.4907 (ttm) REVERT: S 86 ARG cc_start: 0.5826 (mmt90) cc_final: 0.4807 (mmm160) REVERT: S 116 GLU cc_start: 0.5645 (pt0) cc_final: 0.5340 (pt0) REVERT: S 126 ASN cc_start: 0.7295 (t0) cc_final: 0.6869 (t0) REVERT: S 180 GLU cc_start: 0.6565 (mm-30) cc_final: 0.6043 (mt-10) REVERT: S 221 ARG cc_start: 0.5499 (ttp-170) cc_final: 0.4782 (tpp-160) REVERT: S 250 LYS cc_start: 0.5732 (ttmt) cc_final: 0.5530 (ttmt) REVERT: S 391 LYS cc_start: 0.5872 (OUTLIER) cc_final: 0.5131 (ttpt) REVERT: S 396 GLU cc_start: 0.6239 (mm-30) cc_final: 0.6035 (mm-30) REVERT: S 417 GLU cc_start: 0.5612 (tt0) cc_final: 0.5180 (mt-10) REVERT: S 420 GLU cc_start: 0.5838 (OUTLIER) cc_final: 0.5451 (tp30) REVERT: T 5 ARG cc_start: 0.5945 (mtp-110) cc_final: 0.5423 (ttt90) REVERT: T 48 LYS cc_start: 0.6251 (mtpt) cc_final: 0.5565 (mmtm) REVERT: T 57 GLU cc_start: 0.6412 (mt-10) cc_final: 0.6008 (mp0) REVERT: T 63 GLU cc_start: 0.6725 (pt0) cc_final: 0.6031 (mt-10) REVERT: T 86 ARG cc_start: 0.5966 (mmt90) cc_final: 0.4827 (mmm160) REVERT: T 93 ASP cc_start: 0.6160 (m-30) cc_final: 0.5841 (m-30) REVERT: T 96 LYS cc_start: 0.6590 (mttm) cc_final: 0.5615 (mmmt) REVERT: T 115 LYS cc_start: 0.5841 (tptp) cc_final: 0.4301 (mmtm) REVERT: T 125 MET cc_start: 0.6601 (ttt) cc_final: 0.6342 (ttt) REVERT: T 180 GLU cc_start: 0.6530 (mm-30) cc_final: 0.6107 (mt-10) REVERT: T 221 ARG cc_start: 0.5871 (ttp-170) cc_final: 0.4682 (tpp-160) REVERT: T 317 MET cc_start: 0.7152 (OUTLIER) cc_final: 0.5432 (tpt) REVERT: T 328 THR cc_start: 0.7445 (t) cc_final: 0.7103 (m) REVERT: T 350 ARG cc_start: 0.6696 (OUTLIER) cc_final: 0.6101 (tpt90) REVERT: T 358 ARG cc_start: 0.6214 (mtp180) cc_final: 0.5565 (mtm180) REVERT: T 396 GLU cc_start: 0.5915 (mm-30) cc_final: 0.5539 (mm-30) REVERT: T 399 ARG cc_start: 0.5949 (mtm110) cc_final: 0.5701 (mtp-110) REVERT: T 417 GLU cc_start: 0.5629 (OUTLIER) cc_final: 0.5316 (mt-10) REVERT: U 4 GLN cc_start: 0.4477 (mm-40) cc_final: 0.3591 (mt0) REVERT: V 4 GLN cc_start: 0.4917 (mp-120) cc_final: 0.4096 (mt0) REVERT: W 5 ARG cc_start: 0.6235 (mtp-110) cc_final: 0.5510 (ttt180) REVERT: W 15 GLU cc_start: 0.6289 (mm-30) cc_final: 0.5923 (mm-30) REVERT: W 33 ASN cc_start: 0.6882 (OUTLIER) cc_final: 0.6466 (p0) REVERT: W 35 GLU cc_start: 0.6072 (mm-30) cc_final: 0.5726 (mp0) REVERT: W 42 GLU cc_start: 0.4636 (pm20) cc_final: 0.4296 (pm20) REVERT: W 48 LYS cc_start: 0.6259 (mtpt) cc_final: 0.5591 (mmtm) REVERT: W 50 MET cc_start: 0.5200 (OUTLIER) cc_final: 0.4882 (ttm) REVERT: W 62 ILE cc_start: 0.6756 (OUTLIER) cc_final: 0.6223 (pt) REVERT: W 63 GLU cc_start: 0.6766 (pt0) cc_final: 0.6140 (mt-10) REVERT: W 86 ARG cc_start: 0.5811 (mmt90) cc_final: 0.4770 (mmm160) REVERT: W 116 GLU cc_start: 0.5656 (pt0) cc_final: 0.5352 (pt0) REVERT: W 126 ASN cc_start: 0.7299 (t0) cc_final: 0.6884 (t0) REVERT: W 180 GLU cc_start: 0.6577 (mm-30) cc_final: 0.6027 (mt-10) REVERT: W 221 ARG cc_start: 0.5465 (ttp-170) cc_final: 0.4714 (tpp-160) REVERT: W 222 GLN cc_start: 0.6206 (OUTLIER) cc_final: 0.5467 (mt0) REVERT: W 391 LYS cc_start: 0.5895 (OUTLIER) cc_final: 0.5222 (ttpt) REVERT: W 396 GLU cc_start: 0.6175 (mm-30) cc_final: 0.5957 (mm-30) REVERT: W 417 GLU cc_start: 0.5468 (tt0) cc_final: 0.5164 (mt-10) REVERT: W 420 GLU cc_start: 0.6036 (OUTLIER) cc_final: 0.4908 (mm-30) REVERT: W 425 MET cc_start: 0.7042 (mmt) cc_final: 0.6496 (mmp) REVERT: X 15 GLU cc_start: 0.6066 (mm-30) cc_final: 0.5727 (mm-30) REVERT: X 33 ASN cc_start: 0.6622 (OUTLIER) cc_final: 0.6234 (p0) REVERT: X 35 GLU cc_start: 0.5665 (mm-30) cc_final: 0.5422 (mp0) REVERT: X 48 LYS cc_start: 0.6533 (mtpt) cc_final: 0.5781 (mmpt) REVERT: X 57 GLU cc_start: 0.6315 (mt-10) cc_final: 0.6000 (mp0) REVERT: X 62 ILE cc_start: 0.6884 (OUTLIER) cc_final: 0.6328 (pt) REVERT: X 67 MET cc_start: 0.7192 (mtp) cc_final: 0.6925 (mtt) REVERT: X 86 ARG cc_start: 0.5940 (mmt90) cc_final: 0.4755 (mmm160) REVERT: X 96 LYS cc_start: 0.6719 (mttm) cc_final: 0.5777 (mmmt) REVERT: X 115 LYS cc_start: 0.6217 (tptp) cc_final: 0.4646 (mmtm) REVERT: X 116 GLU cc_start: 0.5861 (pt0) cc_final: 0.5381 (pt0) REVERT: X 126 ASN cc_start: 0.7402 (t0) cc_final: 0.7018 (t0) REVERT: X 180 GLU cc_start: 0.6457 (mm-30) cc_final: 0.6013 (mt-10) REVERT: X 221 ARG cc_start: 0.6053 (ttp-170) cc_final: 0.4904 (tpp-160) REVERT: X 312 SER cc_start: 0.7321 (p) cc_final: 0.7073 (p) REVERT: X 317 MET cc_start: 0.7093 (OUTLIER) cc_final: 0.5478 (tpt) REVERT: X 357 LYS cc_start: 0.6540 (mtmp) cc_final: 0.6277 (mtpp) REVERT: X 358 ARG cc_start: 0.6412 (mtp180) cc_final: 0.5713 (mtm180) REVERT: X 373 MET cc_start: 0.6623 (OUTLIER) cc_final: 0.5445 (ptm) REVERT: X 420 GLU cc_start: 0.6240 (OUTLIER) cc_final: 0.5967 (mm-30) REVERT: X 424 ASP cc_start: 0.6778 (t70) cc_final: 0.6563 (t70) REVERT: X 425 MET cc_start: 0.7075 (mmt) cc_final: 0.6468 (mmp) outliers start: 185 outliers final: 70 residues processed: 900 average time/residue: 1.8243 time to fit residues: 1947.7982 Evaluate side-chains 914 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 123 poor density : 791 time to evaluate : 4.879 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 2 SER Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 160 MET Chi-restraints excluded: chain B residue 222 GLN Chi-restraints excluded: chain B residue 237 VAL Chi-restraints excluded: chain B residue 317 MET Chi-restraints excluded: chain B residue 326 LEU Chi-restraints excluded: chain B residue 373 MET Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain E residue 33 ASN Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 62 ILE Chi-restraints excluded: chain E residue 115 LYS Chi-restraints excluded: chain E residue 172 LEU Chi-restraints excluded: chain E residue 237 VAL Chi-restraints excluded: chain E residue 317 MET Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 33 ASN Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 237 VAL Chi-restraints excluded: chain F residue 326 LEU Chi-restraints excluded: chain F residue 334 ASN Chi-restraints excluded: chain F residue 350 ARG Chi-restraints excluded: chain F residue 417 GLU Chi-restraints excluded: chain J residue 2 SER Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 157 LEU Chi-restraints excluded: chain J residue 160 MET Chi-restraints excluded: chain J residue 222 GLN Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 326 LEU Chi-restraints excluded: chain J residue 391 LYS Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 33 ASN Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 62 ILE Chi-restraints excluded: chain K residue 172 LEU Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain K residue 317 MET Chi-restraints excluded: chain K residue 373 MET Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 2 SER Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 62 ILE Chi-restraints excluded: chain L residue 237 VAL Chi-restraints excluded: chain L residue 317 MET Chi-restraints excluded: chain L residue 326 LEU Chi-restraints excluded: chain L residue 350 ARG Chi-restraints excluded: chain L residue 391 LYS Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 417 GLU Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 36 ILE Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 115 LYS Chi-restraints excluded: chain Q residue 172 LEU Chi-restraints excluded: chain Q residue 237 VAL Chi-restraints excluded: chain Q residue 403 ILE Chi-restraints excluded: chain R residue 2 SER Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 62 ILE Chi-restraints excluded: chain R residue 237 VAL Chi-restraints excluded: chain R residue 317 MET Chi-restraints excluded: chain R residue 326 LEU Chi-restraints excluded: chain R residue 334 ASN Chi-restraints excluded: chain R residue 350 ARG Chi-restraints excluded: chain R residue 417 GLU Chi-restraints excluded: chain S residue 2 SER Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 160 MET Chi-restraints excluded: chain S residue 237 VAL Chi-restraints excluded: chain S residue 317 MET Chi-restraints excluded: chain S residue 326 LEU Chi-restraints excluded: chain S residue 373 MET Chi-restraints excluded: chain S residue 391 LYS Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain T residue 2 SER Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 62 ILE Chi-restraints excluded: chain T residue 237 VAL Chi-restraints excluded: chain T residue 317 MET Chi-restraints excluded: chain T residue 326 LEU Chi-restraints excluded: chain T residue 334 ASN Chi-restraints excluded: chain T residue 350 ARG Chi-restraints excluded: chain T residue 391 LYS Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 417 GLU Chi-restraints excluded: chain W residue 2 SER Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 160 MET Chi-restraints excluded: chain W residue 222 GLN Chi-restraints excluded: chain W residue 237 VAL Chi-restraints excluded: chain W residue 326 LEU Chi-restraints excluded: chain W residue 391 LYS Chi-restraints excluded: chain W residue 403 ILE Chi-restraints excluded: chain W residue 420 GLU Chi-restraints excluded: chain X residue 33 ASN Chi-restraints excluded: chain X residue 36 ILE Chi-restraints excluded: chain X residue 62 ILE Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 237 VAL Chi-restraints excluded: chain X residue 317 MET Chi-restraints excluded: chain X residue 373 MET Chi-restraints excluded: chain X residue 403 ILE Chi-restraints excluded: chain X residue 420 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 540 random chunks: chunk 485 optimal weight: 8.9990 chunk 369 optimal weight: 3.9990 chunk 254 optimal weight: 0.0980 chunk 54 optimal weight: 0.0000 chunk 234 optimal weight: 4.9990 chunk 329 optimal weight: 8.9990 chunk 493 optimal weight: 6.9990 chunk 521 optimal weight: 9.9990 chunk 257 optimal weight: 4.9990 chunk 467 optimal weight: 1.9990 chunk 140 optimal weight: 7.9990 overall best weight: 2.2190 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 165 ASN F 165 ASN L 33 ASN L 288 ASN Q 33 ASN R 33 ASN S 165 ASN T 33 ASN T 126 ASN T 223 HIS ** W 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6428 moved from start: 0.2240 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 43464 Z= 0.220 Angle : 0.555 5.795 58968 Z= 0.297 Chirality : 0.042 0.148 6456 Planarity : 0.005 0.047 7716 Dihedral : 5.684 56.214 6008 Min Nonbonded Distance : 1.817 Molprobity Statistics. All-atom Clashscore : 16.97 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.31 % Favored : 95.69 % Rotamer: Outliers : 4.26 % Allowed : 16.87 % Favored : 78.87 % 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: 0.10 (0.11), residues: 5364 helix: 1.21 (0.11), residues: 2196 sheet: -1.58 (0.17), residues: 756 loop : -0.33 (0.12), residues: 2412 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.002 TRP W 423 HIS 0.006 0.001 HIS B 193 PHE 0.015 0.002 PHE K 197 TYR 0.027 0.002 TYR J 294 ARG 0.004 0.000 ARG L 324 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 982 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 187 poor density : 795 time to evaluate : 5.142 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 4 GLN cc_start: 0.4676 (mp10) cc_final: 0.3915 (mt0) REVERT: B 5 ARG cc_start: 0.6237 (mtp-110) cc_final: 0.5616 (ttt90) REVERT: B 15 GLU cc_start: 0.6210 (mm-30) cc_final: 0.5856 (mm-30) REVERT: B 35 GLU cc_start: 0.6257 (mm-30) cc_final: 0.5816 (mp0) REVERT: B 42 GLU cc_start: 0.4628 (pm20) cc_final: 0.4323 (pm20) REVERT: B 48 LYS cc_start: 0.6275 (mtpt) cc_final: 0.5614 (mmtm) REVERT: B 50 MET cc_start: 0.5237 (OUTLIER) cc_final: 0.4938 (ttm) REVERT: B 63 GLU cc_start: 0.6731 (pt0) cc_final: 0.6040 (mt-10) REVERT: B 86 ARG cc_start: 0.5880 (mmt90) cc_final: 0.4808 (mmm160) REVERT: B 96 LYS cc_start: 0.6652 (mttm) cc_final: 0.6411 (mtpt) REVERT: B 116 GLU cc_start: 0.5615 (pt0) cc_final: 0.5335 (pt0) REVERT: B 126 ASN cc_start: 0.7269 (t0) cc_final: 0.6828 (t0) REVERT: B 180 GLU cc_start: 0.6583 (mm-30) cc_final: 0.6076 (mt-10) REVERT: B 221 ARG cc_start: 0.5493 (ttp-170) cc_final: 0.4723 (tpp-160) REVERT: B 222 GLN cc_start: 0.6192 (OUTLIER) cc_final: 0.5475 (mt0) REVERT: B 317 MET cc_start: 0.7041 (OUTLIER) cc_final: 0.5544 (ttt) REVERT: B 391 LYS cc_start: 0.5900 (OUTLIER) cc_final: 0.5259 (ttmt) REVERT: B 417 GLU cc_start: 0.5458 (tt0) cc_final: 0.5144 (mt-10) REVERT: B 420 GLU cc_start: 0.6073 (OUTLIER) cc_final: 0.4971 (mm-30) REVERT: B 425 MET cc_start: 0.7032 (mmt) cc_final: 0.6472 (mmp) REVERT: C 4 GLN cc_start: 0.4800 (mp10) cc_final: 0.4130 (mt0) REVERT: C 6 GLU cc_start: 0.5256 (tp30) cc_final: 0.4464 (mm-30) REVERT: D 4 GLN cc_start: 0.4618 (mm-40) cc_final: 0.3869 (mt0) REVERT: E 15 GLU cc_start: 0.6024 (mm-30) cc_final: 0.5701 (mm-30) REVERT: E 33 ASN cc_start: 0.6818 (OUTLIER) cc_final: 0.6429 (p0) REVERT: E 48 LYS cc_start: 0.6392 (mtpt) cc_final: 0.5666 (mmpt) REVERT: E 57 GLU cc_start: 0.6726 (OUTLIER) cc_final: 0.6272 (mp0) REVERT: E 62 ILE cc_start: 0.6863 (OUTLIER) cc_final: 0.6287 (pt) REVERT: E 63 GLU cc_start: 0.6605 (pt0) cc_final: 0.5910 (mt-10) REVERT: E 67 MET cc_start: 0.7191 (mtp) cc_final: 0.6760 (mtt) REVERT: E 86 ARG cc_start: 0.5980 (mmt90) cc_final: 0.4838 (mmm160) REVERT: E 115 LYS cc_start: 0.6173 (OUTLIER) cc_final: 0.4612 (mmtm) REVERT: E 116 GLU cc_start: 0.5821 (pt0) cc_final: 0.5218 (pt0) REVERT: E 126 ASN cc_start: 0.7384 (t0) cc_final: 0.7043 (t0) REVERT: E 180 GLU cc_start: 0.6398 (mm-30) cc_final: 0.5998 (mt-10) REVERT: E 221 ARG cc_start: 0.6259 (ttp-170) cc_final: 0.4995 (tpp-160) REVERT: E 312 SER cc_start: 0.7387 (p) cc_final: 0.7118 (p) REVERT: E 328 THR cc_start: 0.7513 (t) cc_final: 0.7221 (m) REVERT: E 357 LYS cc_start: 0.6687 (mtmp) cc_final: 0.6442 (mtpp) REVERT: E 358 ARG cc_start: 0.6388 (mtp180) cc_final: 0.5734 (mtm180) REVERT: E 424 ASP cc_start: 0.6785 (t70) cc_final: 0.6555 (t70) REVERT: E 425 MET cc_start: 0.7039 (mmt) cc_final: 0.6514 (mmp) REVERT: F 5 ARG cc_start: 0.5939 (mtp-110) cc_final: 0.5376 (ttt90) REVERT: F 35 GLU cc_start: 0.6050 (mm-30) cc_final: 0.5770 (mp0) REVERT: F 48 LYS cc_start: 0.6134 (mtpt) cc_final: 0.5613 (mttp) REVERT: F 57 GLU cc_start: 0.6361 (mt-10) cc_final: 0.6031 (mp0) REVERT: F 63 GLU cc_start: 0.6802 (pt0) cc_final: 0.6191 (mt-10) REVERT: F 86 ARG cc_start: 0.5981 (mmt90) cc_final: 0.4825 (mmm160) REVERT: F 93 ASP cc_start: 0.6123 (m-30) cc_final: 0.5804 (m-30) REVERT: F 96 LYS cc_start: 0.6583 (mttm) cc_final: 0.5597 (mmmt) REVERT: F 115 LYS cc_start: 0.5825 (tptp) cc_final: 0.4289 (mmtm) REVERT: F 116 GLU cc_start: 0.5823 (pt0) cc_final: 0.5436 (pt0) REVERT: F 125 MET cc_start: 0.6555 (ttt) cc_final: 0.6346 (ttt) REVERT: F 160 MET cc_start: 0.5677 (OUTLIER) cc_final: 0.5315 (ptt) REVERT: F 180 GLU cc_start: 0.6598 (mm-30) cc_final: 0.6175 (mt-10) REVERT: F 221 ARG cc_start: 0.5878 (ttp-170) cc_final: 0.4674 (tpp-160) REVERT: F 328 THR cc_start: 0.7420 (t) cc_final: 0.7066 (m) REVERT: F 350 ARG cc_start: 0.6693 (OUTLIER) cc_final: 0.6130 (tpt90) REVERT: F 358 ARG cc_start: 0.6284 (mtp180) cc_final: 0.5663 (mtm180) REVERT: F 396 GLU cc_start: 0.6101 (mm-30) cc_final: 0.5672 (mm-30) REVERT: F 399 ARG cc_start: 0.5930 (mtm110) cc_final: 0.5475 (mtp-110) REVERT: F 417 GLU cc_start: 0.5598 (OUTLIER) cc_final: 0.5290 (mt-10) REVERT: G 4 GLN cc_start: 0.4370 (mm110) cc_final: 0.3708 (mt0) REVERT: H 4 GLN cc_start: 0.4928 (mp-120) cc_final: 0.4056 (mt0) REVERT: H 6 GLU cc_start: 0.5187 (tp30) cc_final: 0.4890 (mm-30) REVERT: I 4 GLN cc_start: 0.4891 (mp10) cc_final: 0.4064 (mt0) REVERT: J 5 ARG cc_start: 0.6243 (mtp-110) cc_final: 0.5630 (ttt90) REVERT: J 15 GLU cc_start: 0.6219 (mm-30) cc_final: 0.5863 (mm-30) REVERT: J 35 GLU cc_start: 0.6169 (mm-30) cc_final: 0.5750 (mp0) REVERT: J 42 GLU cc_start: 0.4636 (pm20) cc_final: 0.4322 (pm20) REVERT: J 48 LYS cc_start: 0.6280 (mtpt) cc_final: 0.5625 (mmtm) REVERT: J 50 MET cc_start: 0.5237 (OUTLIER) cc_final: 0.4928 (ttm) REVERT: J 63 GLU cc_start: 0.6807 (pt0) cc_final: 0.6123 (mt-10) REVERT: J 86 ARG cc_start: 0.5886 (mmt90) cc_final: 0.4819 (mmm160) REVERT: J 96 LYS cc_start: 0.6645 (mttm) cc_final: 0.6404 (mtpt) REVERT: J 116 GLU cc_start: 0.5614 (pt0) cc_final: 0.5335 (pt0) REVERT: J 126 ASN cc_start: 0.7265 (t0) cc_final: 0.6830 (t0) REVERT: J 157 LEU cc_start: 0.6504 (OUTLIER) cc_final: 0.6165 (tt) REVERT: J 180 GLU cc_start: 0.6584 (mm-30) cc_final: 0.6076 (mt-10) REVERT: J 221 ARG cc_start: 0.5443 (ttp-170) cc_final: 0.4691 (tpp-160) REVERT: J 222 GLN cc_start: 0.6170 (OUTLIER) cc_final: 0.5454 (mt0) REVERT: J 317 MET cc_start: 0.7034 (OUTLIER) cc_final: 0.5541 (ttt) REVERT: J 391 LYS cc_start: 0.5858 (OUTLIER) cc_final: 0.5175 (ttpt) REVERT: J 417 GLU cc_start: 0.5461 (tt0) cc_final: 0.5148 (mt-10) REVERT: J 420 GLU cc_start: 0.6074 (OUTLIER) cc_final: 0.4973 (mm-30) REVERT: J 425 MET cc_start: 0.7015 (mmt) cc_final: 0.6458 (mmp) REVERT: K 5 ARG cc_start: 0.6078 (mtp-110) cc_final: 0.5578 (ttp80) REVERT: K 15 GLU cc_start: 0.6037 (mm-30) cc_final: 0.5717 (mm-30) REVERT: K 33 ASN cc_start: 0.6836 (OUTLIER) cc_final: 0.6414 (p0) REVERT: K 48 LYS cc_start: 0.6409 (mtpt) cc_final: 0.5763 (mmpt) REVERT: K 57 GLU cc_start: 0.6309 (mt-10) cc_final: 0.5987 (mp0) REVERT: K 62 ILE cc_start: 0.6881 (OUTLIER) cc_final: 0.6327 (pt) REVERT: K 63 GLU cc_start: 0.6632 (pt0) cc_final: 0.5948 (mt-10) REVERT: K 67 MET cc_start: 0.7242 (mtp) cc_final: 0.6898 (mtt) REVERT: K 72 ASP cc_start: 0.6449 (t70) cc_final: 0.6237 (t0) REVERT: K 86 ARG cc_start: 0.5972 (mmt90) cc_final: 0.4824 (mmm160) REVERT: K 96 LYS cc_start: 0.6675 (mttm) cc_final: 0.5757 (mmmt) REVERT: K 115 LYS cc_start: 0.6151 (tptp) cc_final: 0.4592 (mmtm) REVERT: K 116 GLU cc_start: 0.5811 (pt0) cc_final: 0.5202 (pt0) REVERT: K 126 ASN cc_start: 0.7407 (t0) cc_final: 0.7058 (t0) REVERT: K 180 GLU cc_start: 0.6414 (mm-30) cc_final: 0.5942 (mt-10) REVERT: K 221 ARG cc_start: 0.5784 (tpt-90) cc_final: 0.4704 (tpp-160) REVERT: K 312 SER cc_start: 0.7378 (p) cc_final: 0.7110 (p) REVERT: K 328 THR cc_start: 0.7506 (t) cc_final: 0.7207 (m) REVERT: K 357 LYS cc_start: 0.6652 (mtmp) cc_final: 0.6413 (mtpp) REVERT: K 358 ARG cc_start: 0.6360 (mtp180) cc_final: 0.5692 (mtm180) REVERT: K 373 MET cc_start: 0.6643 (OUTLIER) cc_final: 0.5879 (ptm) REVERT: K 420 GLU cc_start: 0.6263 (OUTLIER) cc_final: 0.5982 (mm-30) REVERT: L 5 ARG cc_start: 0.5978 (mtp-110) cc_final: 0.5428 (ttt90) REVERT: L 35 GLU cc_start: 0.6306 (OUTLIER) cc_final: 0.5698 (mt-10) REVERT: L 48 LYS cc_start: 0.6136 (mtpt) cc_final: 0.5612 (mttp) REVERT: L 57 GLU cc_start: 0.6434 (mt-10) cc_final: 0.6034 (mp0) REVERT: L 63 GLU cc_start: 0.6873 (pt0) cc_final: 0.6247 (mt-10) REVERT: L 86 ARG cc_start: 0.5985 (mmt90) cc_final: 0.4828 (mmm160) REVERT: L 93 ASP cc_start: 0.6168 (m-30) cc_final: 0.5852 (m-30) REVERT: L 96 LYS cc_start: 0.6608 (mttm) cc_final: 0.5621 (mmmt) REVERT: L 115 LYS cc_start: 0.5816 (tptp) cc_final: 0.4292 (mmtm) REVERT: L 116 GLU cc_start: 0.5802 (pt0) cc_final: 0.5412 (pt0) REVERT: L 125 MET cc_start: 0.6620 (ttt) cc_final: 0.6416 (ttt) REVERT: L 180 GLU cc_start: 0.6597 (mm-30) cc_final: 0.6175 (mt-10) REVERT: L 221 ARG cc_start: 0.5873 (ttp-170) cc_final: 0.4667 (tpp-160) REVERT: L 317 MET cc_start: 0.7123 (OUTLIER) cc_final: 0.5329 (tpt) REVERT: L 328 THR cc_start: 0.7430 (t) cc_final: 0.7081 (m) REVERT: L 350 ARG cc_start: 0.6692 (OUTLIER) cc_final: 0.6128 (tpt90) REVERT: L 358 ARG cc_start: 0.6256 (mtp180) cc_final: 0.5567 (mtm180) REVERT: L 396 GLU cc_start: 0.6026 (mm-30) cc_final: 0.5601 (mm-30) REVERT: L 399 ARG cc_start: 0.5930 (mtm110) cc_final: 0.5476 (mtp-110) REVERT: L 417 GLU cc_start: 0.5615 (OUTLIER) cc_final: 0.5300 (mt-10) REVERT: M 4 GLN cc_start: 0.4777 (mp10) cc_final: 0.4127 (mt0) REVERT: N 4 GLN cc_start: 0.4791 (mp10) cc_final: 0.4049 (mt0) REVERT: O 4 GLN cc_start: 0.4765 (mp10) cc_final: 0.3962 (mt0) REVERT: P 4 GLN cc_start: 0.4791 (mm110) cc_final: 0.4049 (mt0) REVERT: Q 15 GLU cc_start: 0.6027 (mm-30) cc_final: 0.5696 (mm-30) REVERT: Q 35 GLU cc_start: 0.6459 (OUTLIER) cc_final: 0.5813 (mt-10) REVERT: Q 48 LYS cc_start: 0.6381 (mtpt) cc_final: 0.5683 (mmpt) REVERT: Q 57 GLU cc_start: 0.6342 (mt-10) cc_final: 0.6022 (mp0) REVERT: Q 62 ILE cc_start: 0.6872 (OUTLIER) cc_final: 0.6291 (pt) REVERT: Q 63 GLU cc_start: 0.6608 (pt0) cc_final: 0.5904 (mt-10) REVERT: Q 67 MET cc_start: 0.7213 (mtp) cc_final: 0.6938 (mtt) REVERT: Q 86 ARG cc_start: 0.5942 (mmt90) cc_final: 0.4831 (mmm160) REVERT: Q 96 LYS cc_start: 0.6721 (mttm) cc_final: 0.5817 (mmmt) REVERT: Q 115 LYS cc_start: 0.6182 (OUTLIER) cc_final: 0.4622 (mmtm) REVERT: Q 116 GLU cc_start: 0.5814 (pt0) cc_final: 0.5216 (pt0) REVERT: Q 126 ASN cc_start: 0.7382 (t0) cc_final: 0.7040 (t0) REVERT: Q 180 GLU cc_start: 0.6479 (mm-30) cc_final: 0.6110 (mt-10) REVERT: Q 221 ARG cc_start: 0.6232 (ttp-170) cc_final: 0.4960 (tpp-160) REVERT: Q 312 SER cc_start: 0.7384 (p) cc_final: 0.7117 (p) REVERT: Q 317 MET cc_start: 0.7233 (OUTLIER) cc_final: 0.5423 (tpt) REVERT: Q 328 THR cc_start: 0.7510 (t) cc_final: 0.7226 (m) REVERT: Q 357 LYS cc_start: 0.6644 (mtmp) cc_final: 0.6397 (mtpp) REVERT: Q 358 ARG cc_start: 0.6375 (mtp180) cc_final: 0.5755 (mtm180) REVERT: Q 424 ASP cc_start: 0.6793 (t70) cc_final: 0.6564 (t70) REVERT: Q 425 MET cc_start: 0.7088 (mmt) cc_final: 0.6479 (mmp) REVERT: R 5 ARG cc_start: 0.5944 (mtp-110) cc_final: 0.5378 (ttt90) REVERT: R 35 GLU cc_start: 0.6307 (OUTLIER) cc_final: 0.5701 (mt-10) REVERT: R 48 LYS cc_start: 0.6130 (mtpt) cc_final: 0.5607 (mttp) REVERT: R 57 GLU cc_start: 0.6382 (mt-10) cc_final: 0.6059 (mp0) REVERT: R 63 GLU cc_start: 0.6803 (pt0) cc_final: 0.6192 (mt-10) REVERT: R 86 ARG cc_start: 0.5994 (mmt90) cc_final: 0.4841 (mmm160) REVERT: R 93 ASP cc_start: 0.6150 (m-30) cc_final: 0.5831 (m-30) REVERT: R 96 LYS cc_start: 0.6581 (mttm) cc_final: 0.5596 (mmmt) REVERT: R 115 LYS cc_start: 0.5814 (tptp) cc_final: 0.4278 (mmtm) REVERT: R 125 MET cc_start: 0.6603 (ttt) cc_final: 0.6319 (ttt) REVERT: R 180 GLU cc_start: 0.6601 (mm-30) cc_final: 0.6178 (mt-10) REVERT: R 221 ARG cc_start: 0.5888 (ttp-170) cc_final: 0.4681 (tpp-160) REVERT: R 328 THR cc_start: 0.7440 (t) cc_final: 0.7116 (m) REVERT: R 350 ARG cc_start: 0.6689 (OUTLIER) cc_final: 0.6110 (tpt90) REVERT: R 358 ARG cc_start: 0.6193 (mtp180) cc_final: 0.5541 (mtm180) REVERT: R 396 GLU cc_start: 0.6101 (mm-30) cc_final: 0.5672 (mm-30) REVERT: R 399 ARG cc_start: 0.5929 (mtm110) cc_final: 0.5474 (mtp-110) REVERT: R 417 GLU cc_start: 0.5597 (OUTLIER) cc_final: 0.5289 (mt-10) REVERT: S 5 ARG cc_start: 0.6229 (mtp-110) cc_final: 0.5563 (ttt180) REVERT: S 15 GLU cc_start: 0.6175 (tp30) cc_final: 0.5781 (tt0) REVERT: S 35 GLU cc_start: 0.6266 (mm-30) cc_final: 0.5835 (mp0) REVERT: S 42 GLU cc_start: 0.4612 (pm20) cc_final: 0.4284 (pm20) REVERT: S 48 LYS cc_start: 0.6307 (mtpt) cc_final: 0.5619 (mmtm) REVERT: S 50 MET cc_start: 0.5238 (OUTLIER) cc_final: 0.4942 (ttm) REVERT: S 86 ARG cc_start: 0.5895 (mmt90) cc_final: 0.4875 (mmm160) REVERT: S 96 LYS cc_start: 0.6627 (mttm) cc_final: 0.6386 (mtpt) REVERT: S 116 GLU cc_start: 0.5610 (pt0) cc_final: 0.5326 (pt0) REVERT: S 126 ASN cc_start: 0.7275 (t0) cc_final: 0.6835 (t0) REVERT: S 157 LEU cc_start: 0.6573 (OUTLIER) cc_final: 0.6237 (tt) REVERT: S 180 GLU cc_start: 0.6617 (mm-30) cc_final: 0.6099 (mt-10) REVERT: S 221 ARG cc_start: 0.5510 (ttp-170) cc_final: 0.4788 (tpp-160) REVERT: S 391 LYS cc_start: 0.5862 (OUTLIER) cc_final: 0.5153 (ttmt) REVERT: S 417 GLU cc_start: 0.5632 (tt0) cc_final: 0.5196 (mt-10) REVERT: S 420 GLU cc_start: 0.5851 (OUTLIER) cc_final: 0.5446 (tp30) REVERT: T 5 ARG cc_start: 0.5995 (mtp-110) cc_final: 0.5421 (ttt90) REVERT: T 35 GLU cc_start: 0.6309 (OUTLIER) cc_final: 0.5702 (mt-10) REVERT: T 48 LYS cc_start: 0.6133 (mtpt) cc_final: 0.5608 (mttp) REVERT: T 57 GLU cc_start: 0.6380 (mt-10) cc_final: 0.5974 (mp0) REVERT: T 63 GLU cc_start: 0.6725 (pt0) cc_final: 0.6076 (mt-10) REVERT: T 86 ARG cc_start: 0.6000 (mmt90) cc_final: 0.4852 (mmm160) REVERT: T 93 ASP cc_start: 0.6151 (m-30) cc_final: 0.5830 (m-30) REVERT: T 96 LYS cc_start: 0.6603 (mttm) cc_final: 0.5617 (mmmt) REVERT: T 115 LYS cc_start: 0.5841 (tptp) cc_final: 0.4305 (mmtm) REVERT: T 116 GLU cc_start: 0.5836 (pt0) cc_final: 0.5450 (pt0) REVERT: T 125 MET cc_start: 0.6688 (ttt) cc_final: 0.6485 (ttt) REVERT: T 180 GLU cc_start: 0.6598 (mm-30) cc_final: 0.6175 (mt-10) REVERT: T 221 ARG cc_start: 0.5871 (ttp-170) cc_final: 0.4666 (tpp-160) REVERT: T 328 THR cc_start: 0.7460 (t) cc_final: 0.7138 (m) REVERT: T 350 ARG cc_start: 0.6704 (OUTLIER) cc_final: 0.6139 (tpt90) REVERT: T 358 ARG cc_start: 0.6259 (mtp180) cc_final: 0.5572 (mtm180) REVERT: T 396 GLU cc_start: 0.6036 (mm-30) cc_final: 0.5648 (mm-30) REVERT: T 399 ARG cc_start: 0.5937 (mtm110) cc_final: 0.5666 (mtp-110) REVERT: T 417 GLU cc_start: 0.5623 (OUTLIER) cc_final: 0.5307 (mt-10) REVERT: U 4 GLN cc_start: 0.4494 (mm-40) cc_final: 0.3611 (mt0) REVERT: U 6 GLU cc_start: 0.5310 (tp30) cc_final: 0.4526 (mm-30) REVERT: V 4 GLN cc_start: 0.4901 (mp-120) cc_final: 0.4048 (mt0) REVERT: V 6 GLU cc_start: 0.5160 (tp30) cc_final: 0.4880 (mm-30) REVERT: W 5 ARG cc_start: 0.6231 (mtp-110) cc_final: 0.5611 (ttt90) REVERT: W 15 GLU cc_start: 0.6207 (mm-30) cc_final: 0.5857 (mm-30) REVERT: W 35 GLU cc_start: 0.6165 (mm-30) cc_final: 0.5746 (mp0) REVERT: W 42 GLU cc_start: 0.4600 (pm20) cc_final: 0.4293 (pm20) REVERT: W 48 LYS cc_start: 0.6274 (mtpt) cc_final: 0.5617 (mmtm) REVERT: W 50 MET cc_start: 0.5238 (OUTLIER) cc_final: 0.4941 (ttm) REVERT: W 62 ILE cc_start: 0.6776 (OUTLIER) cc_final: 0.6184 (pt) REVERT: W 63 GLU cc_start: 0.6772 (pt0) cc_final: 0.6121 (mt-10) REVERT: W 86 ARG cc_start: 0.5882 (mmt90) cc_final: 0.4815 (mmm160) REVERT: W 96 LYS cc_start: 0.6661 (mttm) cc_final: 0.6420 (mtpt) REVERT: W 116 GLU cc_start: 0.5603 (pt0) cc_final: 0.5322 (pt0) REVERT: W 126 ASN cc_start: 0.7263 (t0) cc_final: 0.6821 (t0) REVERT: W 180 GLU cc_start: 0.6583 (mm-30) cc_final: 0.6073 (mt-10) REVERT: W 221 ARG cc_start: 0.5477 (ttp-170) cc_final: 0.4740 (tpp-160) REVERT: W 222 GLN cc_start: 0.6195 (OUTLIER) cc_final: 0.5480 (mt0) REVERT: W 391 LYS cc_start: 0.5880 (OUTLIER) cc_final: 0.5242 (ttmt) REVERT: W 417 GLU cc_start: 0.5446 (tt0) cc_final: 0.5134 (mt-10) REVERT: W 420 GLU cc_start: 0.6038 (OUTLIER) cc_final: 0.4908 (mm-30) REVERT: W 425 MET cc_start: 0.7018 (mmt) cc_final: 0.6461 (mmp) REVERT: X 15 GLU cc_start: 0.6034 (mm-30) cc_final: 0.5708 (mm-30) REVERT: X 33 ASN cc_start: 0.6813 (OUTLIER) cc_final: 0.6411 (p0) REVERT: X 48 LYS cc_start: 0.6520 (mtpt) cc_final: 0.5799 (mmpt) REVERT: X 57 GLU cc_start: 0.6327 (mt-10) cc_final: 0.5999 (mp0) REVERT: X 62 ILE cc_start: 0.6899 (OUTLIER) cc_final: 0.6338 (pt) REVERT: X 67 MET cc_start: 0.7235 (mtp) cc_final: 0.6896 (mtt) REVERT: X 86 ARG cc_start: 0.5981 (mmt90) cc_final: 0.4820 (mmm160) REVERT: X 96 LYS cc_start: 0.6675 (mttm) cc_final: 0.5757 (mmmt) REVERT: X 115 LYS cc_start: 0.6091 (tptp) cc_final: 0.4563 (mmtm) REVERT: X 116 GLU cc_start: 0.5954 (pt0) cc_final: 0.5405 (pt0) REVERT: X 126 ASN cc_start: 0.7391 (t0) cc_final: 0.7021 (t0) REVERT: X 180 GLU cc_start: 0.6422 (mm-30) cc_final: 0.5933 (mt-10) REVERT: X 221 ARG cc_start: 0.6196 (ttp-170) cc_final: 0.4977 (tpp-160) REVERT: X 312 SER cc_start: 0.7395 (p) cc_final: 0.7130 (p) REVERT: X 317 MET cc_start: 0.7082 (OUTLIER) cc_final: 0.5511 (tpt) REVERT: X 357 LYS cc_start: 0.6494 (mtmp) cc_final: 0.6262 (mtpp) REVERT: X 358 ARG cc_start: 0.6404 (mtp180) cc_final: 0.5719 (mtm180) REVERT: X 373 MET cc_start: 0.6621 (OUTLIER) cc_final: 0.5393 (ptm) REVERT: X 424 ASP cc_start: 0.6750 (t70) cc_final: 0.6534 (t70) REVERT: X 425 MET cc_start: 0.7075 (mmt) cc_final: 0.6467 (mmp) outliers start: 187 outliers final: 103 residues processed: 886 average time/residue: 1.8421 time to fit residues: 1936.1988 Evaluate side-chains 949 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 152 poor density : 797 time to evaluate : 4.584 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 2 SER Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 160 MET Chi-restraints excluded: chain B residue 222 GLN Chi-restraints excluded: chain B residue 237 VAL Chi-restraints excluded: chain B residue 317 MET Chi-restraints excluded: chain B residue 326 LEU Chi-restraints excluded: chain B residue 373 MET Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 395 SER Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain E residue 33 ASN Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 62 ILE Chi-restraints excluded: chain E residue 115 LYS Chi-restraints excluded: chain E residue 172 LEU Chi-restraints excluded: chain E residue 237 VAL Chi-restraints excluded: chain E residue 255 VAL Chi-restraints excluded: chain E residue 317 MET Chi-restraints excluded: chain E residue 398 ILE Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 33 ASN Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 138 THR Chi-restraints excluded: chain F residue 160 MET Chi-restraints excluded: chain F residue 237 VAL Chi-restraints excluded: chain F residue 312 SER Chi-restraints excluded: chain F residue 317 MET Chi-restraints excluded: chain F residue 326 LEU Chi-restraints excluded: chain F residue 334 ASN Chi-restraints excluded: chain F residue 350 ARG Chi-restraints excluded: chain F residue 369 ASN Chi-restraints excluded: chain F residue 395 SER Chi-restraints excluded: chain F residue 417 GLU Chi-restraints excluded: chain G residue 3 ILE Chi-restraints excluded: chain J residue 2 SER Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 62 ILE Chi-restraints excluded: chain J residue 157 LEU Chi-restraints excluded: chain J residue 160 MET Chi-restraints excluded: chain J residue 222 GLN Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 326 LEU Chi-restraints excluded: chain J residue 373 MET Chi-restraints excluded: chain J residue 391 LYS Chi-restraints excluded: chain J residue 395 SER Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 33 ASN Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 62 ILE Chi-restraints excluded: chain K residue 172 LEU Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain K residue 255 VAL Chi-restraints excluded: chain K residue 373 MET Chi-restraints excluded: chain K residue 398 ILE Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 2 SER Chi-restraints excluded: chain L residue 35 GLU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 62 ILE Chi-restraints excluded: chain L residue 138 THR Chi-restraints excluded: chain L residue 237 VAL Chi-restraints excluded: chain L residue 312 SER Chi-restraints excluded: chain L residue 317 MET Chi-restraints excluded: chain L residue 326 LEU Chi-restraints excluded: chain L residue 334 ASN Chi-restraints excluded: chain L residue 350 ARG Chi-restraints excluded: chain L residue 391 LYS Chi-restraints excluded: chain L residue 395 SER Chi-restraints excluded: chain L residue 417 GLU Chi-restraints excluded: chain Q residue 35 GLU Chi-restraints excluded: chain Q residue 36 ILE Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 115 LYS Chi-restraints excluded: chain Q residue 172 LEU Chi-restraints excluded: chain Q residue 237 VAL Chi-restraints excluded: chain Q residue 255 VAL Chi-restraints excluded: chain Q residue 317 MET Chi-restraints excluded: chain Q residue 398 ILE Chi-restraints excluded: chain Q residue 403 ILE Chi-restraints excluded: chain R residue 2 SER Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 62 ILE Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 237 VAL Chi-restraints excluded: chain R residue 312 SER Chi-restraints excluded: chain R residue 326 LEU Chi-restraints excluded: chain R residue 350 ARG Chi-restraints excluded: chain R residue 395 SER Chi-restraints excluded: chain R residue 417 GLU Chi-restraints excluded: chain S residue 2 SER Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 50 MET Chi-restraints excluded: chain S residue 157 LEU Chi-restraints excluded: chain S residue 160 MET Chi-restraints excluded: chain S residue 237 VAL Chi-restraints excluded: chain S residue 317 MET Chi-restraints excluded: chain S residue 326 LEU Chi-restraints excluded: chain S residue 373 MET Chi-restraints excluded: chain S residue 391 LYS Chi-restraints excluded: chain S residue 395 SER Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain T residue 2 SER Chi-restraints excluded: chain T residue 35 GLU Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 62 ILE Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 237 VAL Chi-restraints excluded: chain T residue 312 SER Chi-restraints excluded: chain T residue 326 LEU Chi-restraints excluded: chain T residue 350 ARG Chi-restraints excluded: chain T residue 369 ASN Chi-restraints excluded: chain T residue 391 LYS Chi-restraints excluded: chain T residue 395 SER Chi-restraints excluded: chain T residue 417 GLU Chi-restraints excluded: chain W residue 2 SER Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 222 GLN Chi-restraints excluded: chain W residue 237 VAL Chi-restraints excluded: chain W residue 326 LEU Chi-restraints excluded: chain W residue 373 MET Chi-restraints excluded: chain W residue 391 LYS Chi-restraints excluded: chain W residue 395 SER Chi-restraints excluded: chain W residue 403 ILE Chi-restraints excluded: chain W residue 420 GLU Chi-restraints excluded: chain X residue 33 ASN Chi-restraints excluded: chain X residue 36 ILE Chi-restraints excluded: chain X residue 62 ILE Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 237 VAL Chi-restraints excluded: chain X residue 255 VAL Chi-restraints excluded: chain X residue 317 MET Chi-restraints excluded: chain X residue 373 MET Chi-restraints excluded: chain X residue 398 ILE Chi-restraints excluded: chain X residue 403 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 540 random chunks: chunk 434 optimal weight: 10.0000 chunk 296 optimal weight: 8.9990 chunk 7 optimal weight: 8.9990 chunk 388 optimal weight: 7.9990 chunk 215 optimal weight: 0.0970 chunk 445 optimal weight: 1.9990 chunk 360 optimal weight: 7.9990 chunk 0 optimal weight: 10.0000 chunk 266 optimal weight: 8.9990 chunk 468 optimal weight: 9.9990 chunk 131 optimal weight: 8.9990 overall best weight: 5.4186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 4 GLN F 210 GLN F 246 GLN L 33 ASN L 210 GLN L 246 GLN L 313 ASN Q 33 ASN R 33 ASN R 210 GLN R 246 GLN ** S 165 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 33 ASN T 126 ASN T 210 GLN T 246 GLN ** W 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6462 moved from start: 0.2555 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.007 0.085 43464 Z= 0.467 Angle : 0.817 7.652 58968 Z= 0.441 Chirality : 0.053 0.262 6456 Planarity : 0.008 0.101 7716 Dihedral : 6.367 54.492 6008 Min Nonbonded Distance : 1.826 Molprobity Statistics. All-atom Clashscore : 17.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.16 % Favored : 94.84 % Rotamer: Outliers : 5.37 % Allowed : 14.96 % Favored : 79.67 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.51 (0.11), residues: 5364 helix: 0.60 (0.11), residues: 2184 sheet: -1.85 (0.16), residues: 756 loop : -0.58 (0.12), residues: 2424 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.023 0.004 TRP W 423 HIS 0.009 0.002 HIS S 193 PHE 0.024 0.003 PHE B 179 TYR 0.040 0.004 TYR J 294 ARG 0.008 0.001 ARG S 168 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1004 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 768 time to evaluate : 5.215 Fit side-chains REVERT: A 4 GLN cc_start: 0.4653 (mp10) cc_final: 0.3893 (mt0) REVERT: A 6 GLU cc_start: 0.4976 (mm-30) cc_final: 0.4762 (mm-30) REVERT: B 5 ARG cc_start: 0.6248 (mtp-110) cc_final: 0.5512 (ttt180) REVERT: B 15 GLU cc_start: 0.6245 (mm-30) cc_final: 0.5861 (mm-30) REVERT: B 35 GLU cc_start: 0.6262 (mm-30) cc_final: 0.5925 (mp0) REVERT: B 42 GLU cc_start: 0.4439 (pm20) cc_final: 0.4095 (pm20) REVERT: B 48 LYS cc_start: 0.6231 (mtpt) cc_final: 0.5838 (mtmm) REVERT: B 50 MET cc_start: 0.5209 (OUTLIER) cc_final: 0.4906 (ttm) REVERT: B 86 ARG cc_start: 0.5905 (mmt90) cc_final: 0.4834 (mmm160) REVERT: B 96 LYS cc_start: 0.6658 (mttm) cc_final: 0.6453 (mtmt) REVERT: B 126 ASN cc_start: 0.7361 (t0) cc_final: 0.6951 (t0) REVERT: B 157 LEU cc_start: 0.6711 (OUTLIER) cc_final: 0.6330 (tt) REVERT: B 180 GLU cc_start: 0.6649 (mm-30) cc_final: 0.6224 (mt-10) REVERT: B 221 ARG cc_start: 0.5395 (ttp-170) cc_final: 0.4688 (tpp-160) REVERT: B 222 GLN cc_start: 0.6229 (OUTLIER) cc_final: 0.5533 (mt0) REVERT: B 391 LYS cc_start: 0.5789 (OUTLIER) cc_final: 0.5169 (ttmt) REVERT: B 417 GLU cc_start: 0.5517 (tt0) cc_final: 0.5213 (mt-10) REVERT: B 420 GLU cc_start: 0.6087 (OUTLIER) cc_final: 0.4975 (mm-30) REVERT: B 425 MET cc_start: 0.7067 (mmt) cc_final: 0.6449 (mmp) REVERT: C 4 GLN cc_start: 0.4822 (mp10) cc_final: 0.4082 (mt0) REVERT: C 6 GLU cc_start: 0.5253 (tp30) cc_final: 0.4956 (mm-30) REVERT: D 4 GLN cc_start: 0.4800 (mm110) cc_final: 0.4041 (mt0) REVERT: E 15 GLU cc_start: 0.6102 (mm-30) cc_final: 0.5767 (mm-30) REVERT: E 35 GLU cc_start: 0.6609 (OUTLIER) cc_final: 0.6130 (mt-10) REVERT: E 48 LYS cc_start: 0.6337 (mtpt) cc_final: 0.5635 (mmpt) REVERT: E 57 GLU cc_start: 0.6786 (OUTLIER) cc_final: 0.6254 (mp0) REVERT: E 63 GLU cc_start: 0.6590 (pt0) cc_final: 0.5959 (mt-10) REVERT: E 67 MET cc_start: 0.7204 (mtp) cc_final: 0.6789 (mtt) REVERT: E 86 ARG cc_start: 0.5927 (mmt90) cc_final: 0.4771 (mmm160) REVERT: E 115 LYS cc_start: 0.6050 (OUTLIER) cc_final: 0.4492 (mmtm) REVERT: E 116 GLU cc_start: 0.5856 (pt0) cc_final: 0.5288 (pt0) REVERT: E 180 GLU cc_start: 0.6385 (mm-30) cc_final: 0.6007 (mt-10) REVERT: E 221 ARG cc_start: 0.6222 (ttp-170) cc_final: 0.4907 (tpp-160) REVERT: E 312 SER cc_start: 0.7328 (p) cc_final: 0.7076 (p) REVERT: E 328 THR cc_start: 0.7509 (OUTLIER) cc_final: 0.7118 (m) REVERT: E 357 LYS cc_start: 0.6695 (mtmp) cc_final: 0.6455 (mtpp) REVERT: E 358 ARG cc_start: 0.6361 (mtp180) cc_final: 0.5709 (mtm180) REVERT: E 425 MET cc_start: 0.7106 (mmt) cc_final: 0.6565 (mmp) REVERT: F 5 ARG cc_start: 0.5947 (mtp-110) cc_final: 0.5280 (ttt90) REVERT: F 35 GLU cc_start: 0.6158 (mm-30) cc_final: 0.5927 (mt-10) REVERT: F 48 LYS cc_start: 0.6164 (mtpt) cc_final: 0.5675 (mttp) REVERT: F 50 MET cc_start: 0.5064 (ttp) cc_final: 0.4767 (ttm) REVERT: F 57 GLU cc_start: 0.6366 (mt-10) cc_final: 0.6092 (mp0) REVERT: F 63 GLU cc_start: 0.6822 (pt0) cc_final: 0.6206 (mt-10) REVERT: F 86 ARG cc_start: 0.5946 (mmt90) cc_final: 0.4766 (mmm160) REVERT: F 93 ASP cc_start: 0.6226 (m-30) cc_final: 0.5914 (m-30) REVERT: F 96 LYS cc_start: 0.6694 (mttm) cc_final: 0.5631 (mmmt) REVERT: F 115 LYS cc_start: 0.5729 (tptp) cc_final: 0.4263 (mmtm) REVERT: F 125 MET cc_start: 0.6860 (ttt) cc_final: 0.6560 (ttt) REVERT: F 160 MET cc_start: 0.5864 (OUTLIER) cc_final: 0.5595 (ptt) REVERT: F 180 GLU cc_start: 0.6667 (mm-30) cc_final: 0.6254 (mt-10) REVERT: F 197 PHE cc_start: 0.7089 (OUTLIER) cc_final: 0.6732 (m-10) REVERT: F 221 ARG cc_start: 0.5935 (ttp-170) cc_final: 0.4896 (tpp-160) REVERT: F 350 ARG cc_start: 0.6775 (OUTLIER) cc_final: 0.6413 (tpt90) REVERT: F 358 ARG cc_start: 0.6330 (mtp180) cc_final: 0.5663 (mtm180) REVERT: F 396 GLU cc_start: 0.6230 (mm-30) cc_final: 0.5895 (mm-30) REVERT: F 399 ARG cc_start: 0.6050 (mtm110) cc_final: 0.5786 (mtp-110) REVERT: F 403 ILE cc_start: 0.6675 (OUTLIER) cc_final: 0.6473 (pp) REVERT: F 417 GLU cc_start: 0.5643 (OUTLIER) cc_final: 0.5355 (mt-10) REVERT: G 4 GLN cc_start: 0.4515 (mm110) cc_final: 0.3804 (mt0) REVERT: G 6 GLU cc_start: 0.5268 (tp30) cc_final: 0.4551 (mm-30) REVERT: H 4 GLN cc_start: 0.5017 (mp-120) cc_final: 0.4104 (mt0) REVERT: H 6 GLU cc_start: 0.5191 (tp30) cc_final: 0.4929 (mm-30) REVERT: I 4 GLN cc_start: 0.4954 (mp10) cc_final: 0.4152 (mt0) REVERT: J 5 ARG cc_start: 0.6258 (mtp-110) cc_final: 0.5518 (ttt180) REVERT: J 15 GLU cc_start: 0.6252 (mm-30) cc_final: 0.5867 (mm-30) REVERT: J 35 GLU cc_start: 0.6233 (mm-30) cc_final: 0.5912 (mp0) REVERT: J 42 GLU cc_start: 0.4445 (pm20) cc_final: 0.4101 (pm20) REVERT: J 48 LYS cc_start: 0.6229 (mtpt) cc_final: 0.5829 (mtmm) REVERT: J 50 MET cc_start: 0.5210 (OUTLIER) cc_final: 0.4916 (ttm) REVERT: J 63 GLU cc_start: 0.6896 (pt0) cc_final: 0.6105 (mt-10) REVERT: J 86 ARG cc_start: 0.5911 (mmt90) cc_final: 0.4844 (mmm160) REVERT: J 96 LYS cc_start: 0.6651 (mttm) cc_final: 0.6446 (mtmt) REVERT: J 126 ASN cc_start: 0.7359 (t0) cc_final: 0.6950 (t0) REVERT: J 157 LEU cc_start: 0.6702 (OUTLIER) cc_final: 0.6318 (tt) REVERT: J 180 GLU cc_start: 0.6617 (mm-30) cc_final: 0.6167 (mt-10) REVERT: J 221 ARG cc_start: 0.5460 (ttp-170) cc_final: 0.4702 (tpp-160) REVERT: J 222 GLN cc_start: 0.6215 (OUTLIER) cc_final: 0.5547 (mt0) REVERT: J 273 MET cc_start: 0.7092 (mtp) cc_final: 0.6829 (mtp) REVERT: J 391 LYS cc_start: 0.5777 (OUTLIER) cc_final: 0.5156 (ttmt) REVERT: J 417 GLU cc_start: 0.5519 (tt0) cc_final: 0.5216 (mt-10) REVERT: J 420 GLU cc_start: 0.6088 (OUTLIER) cc_final: 0.4977 (mm-30) REVERT: J 425 MET cc_start: 0.7052 (mmt) cc_final: 0.6434 (mmp) REVERT: K 15 GLU cc_start: 0.6107 (mm-30) cc_final: 0.5768 (mm-30) REVERT: K 35 GLU cc_start: 0.6610 (OUTLIER) cc_final: 0.6150 (mt-10) REVERT: K 48 LYS cc_start: 0.6356 (mtpt) cc_final: 0.6026 (mtmm) REVERT: K 57 GLU cc_start: 0.6338 (mt-10) cc_final: 0.6019 (mp0) REVERT: K 63 GLU cc_start: 0.6583 (pt0) cc_final: 0.5949 (mt-10) REVERT: K 67 MET cc_start: 0.7262 (mtp) cc_final: 0.6825 (mtt) REVERT: K 86 ARG cc_start: 0.5930 (mmt90) cc_final: 0.4781 (mmm160) REVERT: K 115 LYS cc_start: 0.6002 (tptp) cc_final: 0.4481 (mmtm) REVERT: K 116 GLU cc_start: 0.5864 (pt0) cc_final: 0.5291 (pt0) REVERT: K 180 GLU cc_start: 0.6400 (mm-30) cc_final: 0.5981 (mt-10) REVERT: K 221 ARG cc_start: 0.5726 (tpt-90) cc_final: 0.4826 (tpp-160) REVERT: K 312 SER cc_start: 0.7322 (p) cc_final: 0.7070 (p) REVERT: K 317 MET cc_start: 0.7256 (OUTLIER) cc_final: 0.6227 (ttt) REVERT: K 328 THR cc_start: 0.7488 (OUTLIER) cc_final: 0.7096 (m) REVERT: K 357 LYS cc_start: 0.6704 (mtmp) cc_final: 0.6462 (mtpp) REVERT: K 358 ARG cc_start: 0.6388 (mtp180) cc_final: 0.5737 (mtm180) REVERT: K 373 MET cc_start: 0.6599 (OUTLIER) cc_final: 0.5869 (ptm) REVERT: K 420 GLU cc_start: 0.6301 (OUTLIER) cc_final: 0.6011 (mm-30) REVERT: K 425 MET cc_start: 0.7069 (mmt) cc_final: 0.6503 (mmp) REVERT: L 5 ARG cc_start: 0.5955 (mtp-110) cc_final: 0.5296 (ttt90) REVERT: L 35 GLU cc_start: 0.6425 (OUTLIER) cc_final: 0.5786 (mt-10) REVERT: L 48 LYS cc_start: 0.6167 (mtpt) cc_final: 0.5675 (mttp) REVERT: L 57 GLU cc_start: 0.6244 (mt-10) cc_final: 0.5846 (mp0) REVERT: L 63 GLU cc_start: 0.6762 (pt0) cc_final: 0.6160 (mt-10) REVERT: L 86 ARG cc_start: 0.5988 (mmt90) cc_final: 0.4787 (mmm160) REVERT: L 93 ASP cc_start: 0.6263 (m-30) cc_final: 0.5946 (m-30) REVERT: L 96 LYS cc_start: 0.6711 (mttm) cc_final: 0.5650 (mmmt) REVERT: L 115 LYS cc_start: 0.5725 (tptp) cc_final: 0.4259 (mmtm) REVERT: L 125 MET cc_start: 0.6876 (ttt) cc_final: 0.6579 (ttt) REVERT: L 180 GLU cc_start: 0.6665 (mm-30) cc_final: 0.6254 (mt-10) REVERT: L 197 PHE cc_start: 0.7093 (OUTLIER) cc_final: 0.6737 (m-10) REVERT: L 221 ARG cc_start: 0.5935 (ttp-170) cc_final: 0.4895 (tpp-160) REVERT: L 350 ARG cc_start: 0.6772 (OUTLIER) cc_final: 0.6408 (tpt90) REVERT: L 358 ARG cc_start: 0.6312 (mtp180) cc_final: 0.5642 (mtm180) REVERT: L 396 GLU cc_start: 0.6180 (mm-30) cc_final: 0.5840 (mm-30) REVERT: L 399 ARG cc_start: 0.6035 (mtm110) cc_final: 0.5771 (mtp-110) REVERT: L 417 GLU cc_start: 0.5638 (OUTLIER) cc_final: 0.5350 (mt-10) REVERT: M 4 GLN cc_start: 0.4883 (mp10) cc_final: 0.4109 (mt0) REVERT: M 6 GLU cc_start: 0.5211 (tp30) cc_final: 0.4904 (mm-30) REVERT: N 4 GLN cc_start: 0.4881 (mp10) cc_final: 0.4143 (mt0) REVERT: O 4 GLN cc_start: 0.4779 (mp10) cc_final: 0.3956 (mt0) REVERT: P 4 GLN cc_start: 0.4868 (mm110) cc_final: 0.4150 (mt0) REVERT: Q 15 GLU cc_start: 0.6098 (mm-30) cc_final: 0.5761 (mm-30) REVERT: Q 48 LYS cc_start: 0.6338 (mtpt) cc_final: 0.5637 (mmpt) REVERT: Q 57 GLU cc_start: 0.6361 (mt-10) cc_final: 0.6069 (mp0) REVERT: Q 63 GLU cc_start: 0.6594 (pt0) cc_final: 0.5962 (mt-10) REVERT: Q 67 MET cc_start: 0.7212 (mtp) cc_final: 0.6850 (mtt) REVERT: Q 86 ARG cc_start: 0.5978 (mmt90) cc_final: 0.4802 (mmm160) REVERT: Q 115 LYS cc_start: 0.6063 (OUTLIER) cc_final: 0.4513 (mmtm) REVERT: Q 116 GLU cc_start: 0.5835 (pt0) cc_final: 0.5254 (pt0) REVERT: Q 180 GLU cc_start: 0.6376 (mm-30) cc_final: 0.6000 (mt-10) REVERT: Q 221 ARG cc_start: 0.6327 (ttp-170) cc_final: 0.4943 (tpp-160) REVERT: Q 312 SER cc_start: 0.7327 (p) cc_final: 0.7075 (p) REVERT: Q 317 MET cc_start: 0.7227 (OUTLIER) cc_final: 0.5616 (ttt) REVERT: Q 328 THR cc_start: 0.7507 (OUTLIER) cc_final: 0.7121 (m) REVERT: Q 357 LYS cc_start: 0.6661 (mtmp) cc_final: 0.6413 (mtpp) REVERT: Q 358 ARG cc_start: 0.6430 (mtp180) cc_final: 0.5841 (mtm180) REVERT: R 5 ARG cc_start: 0.5951 (mtp-110) cc_final: 0.5277 (ttt90) REVERT: R 35 GLU cc_start: 0.6423 (OUTLIER) cc_final: 0.5760 (mt-10) REVERT: R 48 LYS cc_start: 0.6163 (mtpt) cc_final: 0.5674 (mttp) REVERT: R 50 MET cc_start: 0.5098 (ttp) cc_final: 0.4802 (ttm) REVERT: R 57 GLU cc_start: 0.6381 (mt-10) cc_final: 0.6111 (mp0) REVERT: R 63 GLU cc_start: 0.6825 (pt0) cc_final: 0.6214 (mt-10) REVERT: R 86 ARG cc_start: 0.5998 (mmt90) cc_final: 0.4803 (mmm160) REVERT: R 93 ASP cc_start: 0.6260 (m-30) cc_final: 0.5944 (m-30) REVERT: R 96 LYS cc_start: 0.6694 (mttm) cc_final: 0.5631 (mmmt) REVERT: R 115 LYS cc_start: 0.5655 (tptp) cc_final: 0.4223 (mmtm) REVERT: R 125 MET cc_start: 0.6866 (ttt) cc_final: 0.6594 (ttt) REVERT: R 180 GLU cc_start: 0.6669 (mm-30) cc_final: 0.6258 (mt-10) REVERT: R 197 PHE cc_start: 0.7089 (OUTLIER) cc_final: 0.6733 (m-10) REVERT: R 221 ARG cc_start: 0.5947 (ttp-170) cc_final: 0.4911 (tpp-160) REVERT: R 317 MET cc_start: 0.7252 (OUTLIER) cc_final: 0.5147 (tpt) REVERT: R 350 ARG cc_start: 0.6765 (OUTLIER) cc_final: 0.6422 (tpt90) REVERT: R 358 ARG cc_start: 0.6314 (mtp180) cc_final: 0.5657 (mtm180) REVERT: R 366 ILE cc_start: 0.6223 (OUTLIER) cc_final: 0.6019 (pt) REVERT: R 396 GLU cc_start: 0.6229 (mm-30) cc_final: 0.5893 (mm-30) REVERT: R 399 ARG cc_start: 0.6051 (mtm110) cc_final: 0.5788 (mtp-110) REVERT: R 403 ILE cc_start: 0.6684 (OUTLIER) cc_final: 0.6476 (pp) REVERT: R 417 GLU cc_start: 0.5641 (OUTLIER) cc_final: 0.5350 (mt-10) REVERT: S 5 ARG cc_start: 0.6260 (mtp-110) cc_final: 0.5586 (ttt180) REVERT: S 15 GLU cc_start: 0.6272 (OUTLIER) cc_final: 0.5868 (tt0) REVERT: S 35 GLU cc_start: 0.6252 (mm-30) cc_final: 0.5915 (mp0) REVERT: S 42 GLU cc_start: 0.4438 (pm20) cc_final: 0.4088 (pm20) REVERT: S 48 LYS cc_start: 0.6236 (mtpt) cc_final: 0.5841 (mtmm) REVERT: S 50 MET cc_start: 0.5237 (OUTLIER) cc_final: 0.4942 (ttm) REVERT: S 86 ARG cc_start: 0.5922 (mmt90) cc_final: 0.4871 (mmm160) REVERT: S 96 LYS cc_start: 0.6662 (mttm) cc_final: 0.6459 (mtmt) REVERT: S 126 ASN cc_start: 0.7241 (t0) cc_final: 0.6815 (t0) REVERT: S 157 LEU cc_start: 0.6699 (OUTLIER) cc_final: 0.6317 (tt) REVERT: S 180 GLU cc_start: 0.6709 (mm-30) cc_final: 0.6209 (mt-10) REVERT: S 221 ARG cc_start: 0.5561 (ttp-170) cc_final: 0.4707 (tpp-160) REVERT: S 273 MET cc_start: 0.7103 (mtp) cc_final: 0.6722 (mtp) REVERT: S 391 LYS cc_start: 0.5778 (OUTLIER) cc_final: 0.5046 (ttmt) REVERT: S 417 GLU cc_start: 0.5674 (tt0) cc_final: 0.5244 (mt-10) REVERT: S 420 GLU cc_start: 0.5830 (OUTLIER) cc_final: 0.5088 (tm-30) REVERT: S 425 MET cc_start: 0.7040 (mmt) cc_final: 0.6423 (mmp) REVERT: T 5 ARG cc_start: 0.5965 (mtp-110) cc_final: 0.5297 (ttt90) REVERT: T 35 GLU cc_start: 0.6384 (OUTLIER) cc_final: 0.5766 (mt-10) REVERT: T 48 LYS cc_start: 0.6167 (mtpt) cc_final: 0.5674 (mttp) REVERT: T 50 MET cc_start: 0.5096 (ttp) cc_final: 0.4803 (ttm) REVERT: T 57 GLU cc_start: 0.6410 (mt-10) cc_final: 0.6038 (mp0) REVERT: T 63 GLU cc_start: 0.6723 (pt0) cc_final: 0.6102 (mt-10) REVERT: T 86 ARG cc_start: 0.5996 (mmt90) cc_final: 0.4799 (mmm160) REVERT: T 93 ASP cc_start: 0.6243 (m-30) cc_final: 0.5936 (m-30) REVERT: T 96 LYS cc_start: 0.6708 (mttm) cc_final: 0.5646 (mmmt) REVERT: T 115 LYS cc_start: 0.5746 (tptp) cc_final: 0.4280 (mmtm) REVERT: T 125 MET cc_start: 0.6877 (ttt) cc_final: 0.6594 (ttt) REVERT: T 180 GLU cc_start: 0.6667 (mm-30) cc_final: 0.6254 (mt-10) REVERT: T 197 PHE cc_start: 0.7091 (OUTLIER) cc_final: 0.6735 (m-10) REVERT: T 221 ARG cc_start: 0.5935 (ttp-170) cc_final: 0.4894 (tpp-160) REVERT: T 317 MET cc_start: 0.7255 (OUTLIER) cc_final: 0.5147 (tpt) REVERT: T 350 ARG cc_start: 0.6785 (OUTLIER) cc_final: 0.6418 (tpt90) REVERT: T 358 ARG cc_start: 0.6318 (mtp180) cc_final: 0.5648 (mtm180) REVERT: T 396 GLU cc_start: 0.6134 (mm-30) cc_final: 0.5794 (mm-30) REVERT: T 399 ARG cc_start: 0.6045 (mtm110) cc_final: 0.5780 (mtp-110) REVERT: T 403 ILE cc_start: 0.6650 (OUTLIER) cc_final: 0.6449 (pp) REVERT: T 417 GLU cc_start: 0.5644 (OUTLIER) cc_final: 0.5356 (mt-10) REVERT: U 4 GLN cc_start: 0.4515 (mm-40) cc_final: 0.3642 (mt0) REVERT: U 6 GLU cc_start: 0.5200 (tp30) cc_final: 0.4523 (mm-30) REVERT: V 4 GLN cc_start: 0.4924 (mp-120) cc_final: 0.4001 (mt0) REVERT: V 6 GLU cc_start: 0.5200 (tp30) cc_final: 0.4924 (mm-30) REVERT: W 5 ARG cc_start: 0.6243 (mtp-110) cc_final: 0.5510 (ttt180) REVERT: W 15 GLU cc_start: 0.6231 (mm-30) cc_final: 0.5842 (mm-30) REVERT: W 35 GLU cc_start: 0.6228 (mm-30) cc_final: 0.5906 (mp0) REVERT: W 42 GLU cc_start: 0.4406 (pm20) cc_final: 0.4063 (pm20) REVERT: W 48 LYS cc_start: 0.6232 (mtpt) cc_final: 0.5841 (mtmm) REVERT: W 50 MET cc_start: 0.5210 (OUTLIER) cc_final: 0.4908 (ttm) REVERT: W 62 ILE cc_start: 0.6849 (OUTLIER) cc_final: 0.6255 (pt) REVERT: W 63 GLU cc_start: 0.6824 (pt0) cc_final: 0.6137 (mt-10) REVERT: W 86 ARG cc_start: 0.5909 (mmt90) cc_final: 0.4841 (mmm160) REVERT: W 96 LYS cc_start: 0.6666 (mttm) cc_final: 0.6462 (mtmt) REVERT: W 126 ASN cc_start: 0.7354 (t0) cc_final: 0.6946 (t0) REVERT: W 157 LEU cc_start: 0.6709 (OUTLIER) cc_final: 0.6303 (tt) REVERT: W 180 GLU cc_start: 0.6630 (mm-30) cc_final: 0.6188 (mt-10) REVERT: W 221 ARG cc_start: 0.5489 (ttp-170) cc_final: 0.4736 (tpp-160) REVERT: W 222 GLN cc_start: 0.6240 (OUTLIER) cc_final: 0.5574 (mt0) REVERT: W 273 MET cc_start: 0.7091 (mtp) cc_final: 0.6829 (mtp) REVERT: W 391 LYS cc_start: 0.5788 (OUTLIER) cc_final: 0.5091 (ttmt) REVERT: W 417 GLU cc_start: 0.5506 (tt0) cc_final: 0.5203 (mt-10) REVERT: W 425 MET cc_start: 0.7055 (mmt) cc_final: 0.6437 (mmp) REVERT: X 15 GLU cc_start: 0.6107 (mm-30) cc_final: 0.5774 (mm-30) REVERT: X 35 GLU cc_start: 0.6625 (OUTLIER) cc_final: 0.6146 (mt-10) REVERT: X 48 LYS cc_start: 0.6398 (mtpt) cc_final: 0.5646 (mmpt) REVERT: X 57 GLU cc_start: 0.6316 (mt-10) cc_final: 0.6031 (mp0) REVERT: X 67 MET cc_start: 0.7246 (mtp) cc_final: 0.6855 (mtt) REVERT: X 86 ARG cc_start: 0.5924 (mmt90) cc_final: 0.4782 (mmm160) REVERT: X 115 LYS cc_start: 0.5985 (tptp) cc_final: 0.4475 (mmtm) REVERT: X 126 ASN cc_start: 0.7360 (t0) cc_final: 0.7061 (t0) REVERT: X 180 GLU cc_start: 0.6415 (mm-30) cc_final: 0.5979 (mt-10) REVERT: X 221 ARG cc_start: 0.6087 (ttp-170) cc_final: 0.4958 (tpp-160) REVERT: X 312 SER cc_start: 0.7339 (p) cc_final: 0.7088 (p) REVERT: X 317 MET cc_start: 0.7271 (OUTLIER) cc_final: 0.6150 (ttt) REVERT: X 357 LYS cc_start: 0.6533 (mtmp) cc_final: 0.6331 (mtpp) REVERT: X 358 ARG cc_start: 0.6434 (mtp180) cc_final: 0.5710 (mtm180) REVERT: X 373 MET cc_start: 0.6632 (OUTLIER) cc_final: 0.5423 (ptm) outliers start: 236 outliers final: 124 residues processed: 911 average time/residue: 1.8879 time to fit residues: 2052.4260 Evaluate side-chains 926 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 181 poor density : 745 time to evaluate : 5.064 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 2 SER Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 56 ILE Chi-restraints excluded: chain B residue 138 THR Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 160 MET Chi-restraints excluded: chain B residue 222 GLN Chi-restraints excluded: chain B residue 237 VAL Chi-restraints excluded: chain B residue 317 MET Chi-restraints excluded: chain B residue 326 LEU Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 395 SER Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain E residue 35 GLU Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 62 ILE Chi-restraints excluded: chain E residue 115 LYS Chi-restraints excluded: chain E residue 172 LEU Chi-restraints excluded: chain E residue 197 PHE Chi-restraints excluded: chain E residue 237 VAL Chi-restraints excluded: chain E residue 255 VAL Chi-restraints excluded: chain E residue 317 MET Chi-restraints excluded: chain E residue 326 LEU Chi-restraints excluded: chain E residue 328 THR Chi-restraints excluded: chain E residue 395 SER Chi-restraints excluded: chain E residue 398 ILE Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 33 ASN Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 62 ILE Chi-restraints excluded: chain F residue 138 THR Chi-restraints excluded: chain F residue 160 MET Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 237 VAL Chi-restraints excluded: chain F residue 312 SER Chi-restraints excluded: chain F residue 317 MET Chi-restraints excluded: chain F residue 326 LEU Chi-restraints excluded: chain F residue 334 ASN Chi-restraints excluded: chain F residue 350 ARG Chi-restraints excluded: chain F residue 395 SER Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 417 GLU Chi-restraints excluded: chain G residue 3 ILE Chi-restraints excluded: chain J residue 2 SER Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 56 ILE Chi-restraints excluded: chain J residue 138 THR Chi-restraints excluded: chain J residue 157 LEU Chi-restraints excluded: chain J residue 160 MET Chi-restraints excluded: chain J residue 222 GLN Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 326 LEU Chi-restraints excluded: chain J residue 391 LYS Chi-restraints excluded: chain J residue 395 SER Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 35 GLU Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 62 ILE Chi-restraints excluded: chain K residue 172 LEU Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain K residue 255 VAL Chi-restraints excluded: chain K residue 317 MET Chi-restraints excluded: chain K residue 326 LEU Chi-restraints excluded: chain K residue 328 THR Chi-restraints excluded: chain K residue 373 MET Chi-restraints excluded: chain K residue 395 SER Chi-restraints excluded: chain K residue 398 ILE Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 2 SER Chi-restraints excluded: chain L residue 35 GLU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 62 ILE Chi-restraints excluded: chain L residue 138 THR Chi-restraints excluded: chain L residue 197 PHE Chi-restraints excluded: chain L residue 237 VAL Chi-restraints excluded: chain L residue 312 SER Chi-restraints excluded: chain L residue 317 MET Chi-restraints excluded: chain L residue 326 LEU Chi-restraints excluded: chain L residue 334 ASN Chi-restraints excluded: chain L residue 350 ARG Chi-restraints excluded: chain L residue 395 SER Chi-restraints excluded: chain L residue 417 GLU Chi-restraints excluded: chain O residue 3 ILE Chi-restraints excluded: chain Q residue 36 ILE Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 115 LYS Chi-restraints excluded: chain Q residue 172 LEU Chi-restraints excluded: chain Q residue 197 PHE Chi-restraints excluded: chain Q residue 237 VAL Chi-restraints excluded: chain Q residue 255 VAL Chi-restraints excluded: chain Q residue 317 MET Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 328 THR Chi-restraints excluded: chain Q residue 334 ASN Chi-restraints excluded: chain Q residue 395 SER Chi-restraints excluded: chain Q residue 398 ILE Chi-restraints excluded: chain Q residue 403 ILE Chi-restraints excluded: chain R residue 2 SER Chi-restraints excluded: chain R residue 35 GLU Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 62 ILE Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 197 PHE Chi-restraints excluded: chain R residue 237 VAL Chi-restraints excluded: chain R residue 312 SER Chi-restraints excluded: chain R residue 317 MET Chi-restraints excluded: chain R residue 326 LEU Chi-restraints excluded: chain R residue 350 ARG Chi-restraints excluded: chain R residue 366 ILE Chi-restraints excluded: chain R residue 395 SER Chi-restraints excluded: chain R residue 403 ILE Chi-restraints excluded: chain R residue 417 GLU Chi-restraints excluded: chain S residue 2 SER Chi-restraints excluded: chain S residue 15 GLU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 50 MET Chi-restraints excluded: chain S residue 56 ILE Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 157 LEU Chi-restraints excluded: chain S residue 160 MET Chi-restraints excluded: chain S residue 237 VAL Chi-restraints excluded: chain S residue 317 MET Chi-restraints excluded: chain S residue 326 LEU Chi-restraints excluded: chain S residue 373 MET Chi-restraints excluded: chain S residue 391 LYS Chi-restraints excluded: chain S residue 395 SER Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain T residue 2 SER Chi-restraints excluded: chain T residue 35 GLU Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 62 ILE Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 197 PHE Chi-restraints excluded: chain T residue 237 VAL Chi-restraints excluded: chain T residue 312 SER Chi-restraints excluded: chain T residue 317 MET Chi-restraints excluded: chain T residue 326 LEU Chi-restraints excluded: chain T residue 350 ARG Chi-restraints excluded: chain T residue 395 SER Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 417 GLU Chi-restraints excluded: chain W residue 2 SER Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 56 ILE Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 138 THR Chi-restraints excluded: chain W residue 157 LEU Chi-restraints excluded: chain W residue 222 GLN Chi-restraints excluded: chain W residue 237 VAL Chi-restraints excluded: chain W residue 326 LEU Chi-restraints excluded: chain W residue 391 LYS Chi-restraints excluded: chain W residue 395 SER Chi-restraints excluded: chain W residue 403 ILE Chi-restraints excluded: chain X residue 35 GLU Chi-restraints excluded: chain X residue 36 ILE Chi-restraints excluded: chain X residue 62 ILE Chi-restraints excluded: chain X residue 172 LEU Chi-restraints excluded: chain X residue 197 PHE Chi-restraints excluded: chain X residue 237 VAL Chi-restraints excluded: chain X residue 255 VAL Chi-restraints excluded: chain X residue 317 MET Chi-restraints excluded: chain X residue 326 LEU Chi-restraints excluded: chain X residue 373 MET Chi-restraints excluded: chain X residue 395 SER Chi-restraints excluded: chain X residue 398 ILE Chi-restraints excluded: chain X residue 403 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 540 random chunks: chunk 175 optimal weight: 9.9990 chunk 470 optimal weight: 0.2980 chunk 103 optimal weight: 10.0000 chunk 306 optimal weight: 0.7980 chunk 128 optimal weight: 1.9990 chunk 522 optimal weight: 3.9990 chunk 433 optimal weight: 2.9990 chunk 241 optimal weight: 4.9990 chunk 43 optimal weight: 0.9980 chunk 172 optimal weight: 0.6980 chunk 274 optimal weight: 1.9990 overall best weight: 0.9582 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 165 ASN ** B 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 33 ASN E 165 ASN F 313 ASN ** J 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 33 ASN K 165 ASN L 33 ASN Q 33 ASN R 33 ASN R 126 ASN S 165 ASN T 33 ASN T 126 ASN T 313 ASN ** W 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** X 33 ASN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6406 moved from start: 0.2354 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.034 43464 Z= 0.136 Angle : 0.461 4.851 58968 Z= 0.247 Chirality : 0.039 0.136 6456 Planarity : 0.004 0.045 7716 Dihedral : 5.370 59.007 6002 Min Nonbonded Distance : 1.867 Molprobity Statistics. All-atom Clashscore : 18.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.23 % Favored : 95.77 % Rotamer: Outliers : 3.21 % Allowed : 16.67 % Favored : 80.12 % 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 (0.11), residues: 5364 helix: 1.37 (0.11), residues: 2184 sheet: -1.23 (0.16), residues: 900 loop : -0.35 (0.13), residues: 2280 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP S 423 HIS 0.004 0.001 HIS S 193 PHE 0.010 0.001 PHE B 179 TYR 0.022 0.002 TYR T 294 ARG 0.001 0.000 ARG F 324 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 927 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 141 poor density : 786 time to evaluate : 4.914 Fit side-chains revert: symmetry clash REVERT: A 4 GLN cc_start: 0.4669 (mp10) cc_final: 0.3873 (mt0) REVERT: B 5 ARG cc_start: 0.6245 (mtp-110) cc_final: 0.5507 (ttt180) REVERT: B 15 GLU cc_start: 0.6140 (mm-30) cc_final: 0.5800 (mm-30) REVERT: B 33 ASN cc_start: 0.6707 (OUTLIER) cc_final: 0.6306 (p0) REVERT: B 35 GLU cc_start: 0.5931 (mm-30) cc_final: 0.5661 (mp0) REVERT: B 36 ILE cc_start: 0.5487 (OUTLIER) cc_final: 0.5237 (tp) REVERT: B 48 LYS cc_start: 0.6276 (mtpt) cc_final: 0.5624 (mmtm) REVERT: B 50 MET cc_start: 0.5198 (OUTLIER) cc_final: 0.4894 (ttm) REVERT: B 86 ARG cc_start: 0.5891 (mmt90) cc_final: 0.4851 (mmm160) REVERT: B 116 GLU cc_start: 0.5921 (pt0) cc_final: 0.5649 (pt0) REVERT: B 126 ASN cc_start: 0.7342 (t0) cc_final: 0.6974 (t0) REVERT: B 157 LEU cc_start: 0.6405 (OUTLIER) cc_final: 0.6051 (tt) REVERT: B 180 GLU cc_start: 0.6521 (mm-30) cc_final: 0.6056 (mt-10) REVERT: B 221 ARG cc_start: 0.5518 (ttp-170) cc_final: 0.4780 (tpp-160) REVERT: B 222 GLN cc_start: 0.6171 (tt0) cc_final: 0.5435 (mt0) REVERT: B 317 MET cc_start: 0.6902 (OUTLIER) cc_final: 0.6525 (tpp) REVERT: B 326 LEU cc_start: 0.6430 (OUTLIER) cc_final: 0.6200 (mt) REVERT: B 417 GLU cc_start: 0.5452 (tt0) cc_final: 0.5146 (mt-10) REVERT: B 420 GLU cc_start: 0.6064 (OUTLIER) cc_final: 0.4950 (mm-30) REVERT: B 425 MET cc_start: 0.7010 (mmt) cc_final: 0.6456 (mmp) REVERT: C 4 GLN cc_start: 0.4885 (mp10) cc_final: 0.4067 (mt0) REVERT: C 6 GLU cc_start: 0.5205 (OUTLIER) cc_final: 0.4945 (mm-30) REVERT: D 4 GLN cc_start: 0.4759 (mm110) cc_final: 0.3977 (mt0) REVERT: E 48 LYS cc_start: 0.6352 (mtpt) cc_final: 0.5674 (mmpt) REVERT: E 57 GLU cc_start: 0.6757 (OUTLIER) cc_final: 0.6344 (mp0) REVERT: E 62 ILE cc_start: 0.6851 (OUTLIER) cc_final: 0.6335 (pt) REVERT: E 63 GLU cc_start: 0.6601 (pt0) cc_final: 0.5993 (mt-10) REVERT: E 67 MET cc_start: 0.7173 (mtp) cc_final: 0.6767 (mtt) REVERT: E 86 ARG cc_start: 0.5933 (mmt90) cc_final: 0.4838 (mmm160) REVERT: E 115 LYS cc_start: 0.6235 (tptp) cc_final: 0.4603 (mmtm) REVERT: E 116 GLU cc_start: 0.5810 (pt0) cc_final: 0.5133 (pt0) REVERT: E 180 GLU cc_start: 0.6359 (mm-30) cc_final: 0.5939 (mt-10) REVERT: E 221 ARG cc_start: 0.6206 (ttp-170) cc_final: 0.4991 (tpp-160) REVERT: E 312 SER cc_start: 0.7344 (p) cc_final: 0.7072 (p) REVERT: E 328 THR cc_start: 0.7504 (t) cc_final: 0.6909 (p) REVERT: E 357 LYS cc_start: 0.6635 (mtmp) cc_final: 0.6390 (mtpp) REVERT: E 358 ARG cc_start: 0.6390 (mtp180) cc_final: 0.5686 (mtm180) REVERT: E 424 ASP cc_start: 0.6797 (t70) cc_final: 0.6553 (t70) REVERT: F 5 ARG cc_start: 0.6008 (mtp-110) cc_final: 0.5381 (ttt90) REVERT: F 33 ASN cc_start: 0.6803 (OUTLIER) cc_final: 0.6474 (p0) REVERT: F 48 LYS cc_start: 0.5964 (mtpt) cc_final: 0.5558 (mttp) REVERT: F 50 MET cc_start: 0.5108 (ttp) cc_final: 0.4813 (ttm) REVERT: F 57 GLU cc_start: 0.6301 (mt-10) cc_final: 0.5981 (mp0) REVERT: F 63 GLU cc_start: 0.6767 (pt0) cc_final: 0.6146 (mt-10) REVERT: F 86 ARG cc_start: 0.5987 (mmt90) cc_final: 0.4843 (mmm160) REVERT: F 93 ASP cc_start: 0.6098 (m-30) cc_final: 0.5884 (m-30) REVERT: F 96 LYS cc_start: 0.6643 (mttm) cc_final: 0.5604 (mmmt) REVERT: F 115 LYS cc_start: 0.5752 (tptp) cc_final: 0.4200 (mmtm) REVERT: F 116 GLU cc_start: 0.5857 (pt0) cc_final: 0.5617 (pt0) REVERT: F 125 MET cc_start: 0.6585 (ttt) cc_final: 0.6198 (ttt) REVERT: F 180 GLU cc_start: 0.6498 (mm-30) cc_final: 0.6102 (mt-10) REVERT: F 221 ARG cc_start: 0.5840 (ttp-170) cc_final: 0.4748 (tpp-160) REVERT: F 358 ARG cc_start: 0.6229 (mtp180) cc_final: 0.5595 (mtm180) REVERT: F 396 GLU cc_start: 0.6326 (mm-30) cc_final: 0.5984 (mm-30) REVERT: F 399 ARG cc_start: 0.5879 (mtm110) cc_final: 0.5631 (mtp180) REVERT: F 417 GLU cc_start: 0.5606 (OUTLIER) cc_final: 0.5290 (mt-10) REVERT: F 420 GLU cc_start: 0.6103 (OUTLIER) cc_final: 0.4973 (mm-30) REVERT: G 4 GLN cc_start: 0.4729 (mm110) cc_final: 0.3969 (mt0) REVERT: G 6 GLU cc_start: 0.5310 (tp30) cc_final: 0.4445 (mm-30) REVERT: H 4 GLN cc_start: 0.4998 (mp-120) cc_final: 0.4046 (mt0) REVERT: H 6 GLU cc_start: 0.5143 (tp30) cc_final: 0.4911 (mm-30) REVERT: I 4 GLN cc_start: 0.4881 (mp10) cc_final: 0.4048 (mt0) REVERT: J 5 ARG cc_start: 0.6225 (mtp-110) cc_final: 0.5513 (ttt180) REVERT: J 15 GLU cc_start: 0.6151 (mm-30) cc_final: 0.5815 (mm-30) REVERT: J 33 ASN cc_start: 0.6667 (OUTLIER) cc_final: 0.6300 (p0) REVERT: J 35 GLU cc_start: 0.5931 (mm-30) cc_final: 0.5705 (mp0) REVERT: J 36 ILE cc_start: 0.5471 (OUTLIER) cc_final: 0.5220 (tp) REVERT: J 48 LYS cc_start: 0.6269 (mtpt) cc_final: 0.5603 (mmtm) REVERT: J 50 MET cc_start: 0.5089 (OUTLIER) cc_final: 0.4781 (ttm) REVERT: J 86 ARG cc_start: 0.5896 (mmt90) cc_final: 0.4860 (mmm160) REVERT: J 116 GLU cc_start: 0.5919 (pt0) cc_final: 0.5646 (pt0) REVERT: J 126 ASN cc_start: 0.7337 (t0) cc_final: 0.6971 (t0) REVERT: J 157 LEU cc_start: 0.6412 (OUTLIER) cc_final: 0.6080 (tt) REVERT: J 160 MET cc_start: 0.5184 (OUTLIER) cc_final: 0.4914 (ptt) REVERT: J 180 GLU cc_start: 0.6521 (mm-30) cc_final: 0.6054 (mt-10) REVERT: J 221 ARG cc_start: 0.5463 (ttp-170) cc_final: 0.4732 (tpp-160) REVERT: J 222 GLN cc_start: 0.6157 (tt0) cc_final: 0.5420 (mt0) REVERT: J 317 MET cc_start: 0.6893 (OUTLIER) cc_final: 0.6516 (tpp) REVERT: J 326 LEU cc_start: 0.6422 (OUTLIER) cc_final: 0.6192 (mt) REVERT: J 417 GLU cc_start: 0.5456 (tt0) cc_final: 0.5151 (mt-10) REVERT: J 420 GLU cc_start: 0.6066 (OUTLIER) cc_final: 0.4950 (mm-30) REVERT: J 425 MET cc_start: 0.6997 (mmt) cc_final: 0.6441 (mmp) REVERT: K 35 GLU cc_start: 0.6635 (OUTLIER) cc_final: 0.5955 (mt-10) REVERT: K 48 LYS cc_start: 0.6320 (mtpt) cc_final: 0.5653 (mmpt) REVERT: K 57 GLU cc_start: 0.6513 (mt-10) cc_final: 0.6127 (mp0) REVERT: K 62 ILE cc_start: 0.6854 (OUTLIER) cc_final: 0.6344 (pt) REVERT: K 63 GLU cc_start: 0.6690 (pt0) cc_final: 0.6028 (mt-10) REVERT: K 67 MET cc_start: 0.7216 (mtp) cc_final: 0.6814 (mtt) REVERT: K 86 ARG cc_start: 0.5918 (mmt90) cc_final: 0.4837 (mmm160) REVERT: K 115 LYS cc_start: 0.6204 (tptp) cc_final: 0.4591 (mmtm) REVERT: K 116 GLU cc_start: 0.5815 (pt0) cc_final: 0.5107 (pt0) REVERT: K 180 GLU cc_start: 0.6399 (mm-30) cc_final: 0.5978 (mt-10) REVERT: K 221 ARG cc_start: 0.5801 (tpt-90) cc_final: 0.4751 (tpp-160) REVERT: K 312 SER cc_start: 0.7337 (p) cc_final: 0.7077 (p) REVERT: K 317 MET cc_start: 0.7019 (OUTLIER) cc_final: 0.6607 (tpp) REVERT: K 328 THR cc_start: 0.7495 (t) cc_final: 0.6891 (p) REVERT: K 357 LYS cc_start: 0.6641 (mtmp) cc_final: 0.6397 (mtpp) REVERT: K 358 ARG cc_start: 0.6424 (mtp180) cc_final: 0.5675 (mtm180) REVERT: K 420 GLU cc_start: 0.6226 (OUTLIER) cc_final: 0.5951 (mm-30) REVERT: K 425 MET cc_start: 0.6961 (mmt) cc_final: 0.6604 (mmm) REVERT: L 5 ARG cc_start: 0.6009 (mtp-110) cc_final: 0.5396 (ttt90) REVERT: L 48 LYS cc_start: 0.5968 (mtpt) cc_final: 0.5567 (mttp) REVERT: L 50 MET cc_start: 0.5082 (ttp) cc_final: 0.4788 (ttm) REVERT: L 57 GLU cc_start: 0.6396 (mt-10) cc_final: 0.5990 (mp0) REVERT: L 63 GLU cc_start: 0.6752 (pt0) cc_final: 0.6162 (mt-10) REVERT: L 86 ARG cc_start: 0.5989 (mmt90) cc_final: 0.4845 (mmm160) REVERT: L 93 ASP cc_start: 0.6110 (m-30) cc_final: 0.5907 (m-30) REVERT: L 96 LYS cc_start: 0.6693 (mttm) cc_final: 0.5664 (mmmt) REVERT: L 115 LYS cc_start: 0.5747 (tptp) cc_final: 0.4195 (mmtm) REVERT: L 116 GLU cc_start: 0.5859 (pt0) cc_final: 0.5619 (pt0) REVERT: L 125 MET cc_start: 0.6592 (ttt) cc_final: 0.6206 (ttt) REVERT: L 180 GLU cc_start: 0.6496 (mm-30) cc_final: 0.6100 (mt-10) REVERT: L 221 ARG cc_start: 0.5810 (ttp-170) cc_final: 0.4699 (tpp-160) REVERT: L 358 ARG cc_start: 0.6241 (mtp180) cc_final: 0.5603 (mtm180) REVERT: L 396 GLU cc_start: 0.6206 (mm-30) cc_final: 0.5864 (mm-30) REVERT: L 399 ARG cc_start: 0.5875 (mtm110) cc_final: 0.5626 (mtp180) REVERT: L 417 GLU cc_start: 0.5585 (OUTLIER) cc_final: 0.5266 (mt-10) REVERT: L 420 GLU cc_start: 0.6101 (OUTLIER) cc_final: 0.4971 (mm-30) REVERT: M 4 GLN cc_start: 0.4905 (mp10) cc_final: 0.4146 (mt0) REVERT: M 6 GLU cc_start: 0.5210 (tp30) cc_final: 0.4952 (mm-30) REVERT: N 4 GLN cc_start: 0.4925 (mp10) cc_final: 0.4084 (mt0) REVERT: O 4 GLN cc_start: 0.4738 (mp10) cc_final: 0.4001 (mt0) REVERT: P 4 GLN cc_start: 0.4731 (mm110) cc_final: 0.4041 (mt0) REVERT: Q 48 LYS cc_start: 0.6403 (mtpt) cc_final: 0.5683 (mmpt) REVERT: Q 57 GLU cc_start: 0.6538 (mt-10) cc_final: 0.6146 (mp0) REVERT: Q 62 ILE cc_start: 0.6863 (OUTLIER) cc_final: 0.6343 (pt) REVERT: Q 63 GLU cc_start: 0.6602 (pt0) cc_final: 0.5991 (mt-10) REVERT: Q 67 MET cc_start: 0.7200 (mtp) cc_final: 0.6810 (mtt) REVERT: Q 86 ARG cc_start: 0.5890 (mmt90) cc_final: 0.4815 (mmm160) REVERT: Q 115 LYS cc_start: 0.6411 (tptp) cc_final: 0.4761 (mmtm) REVERT: Q 116 GLU cc_start: 0.5799 (pt0) cc_final: 0.5105 (pt0) REVERT: Q 180 GLU cc_start: 0.6354 (mm-30) cc_final: 0.5931 (mt-10) REVERT: Q 221 ARG cc_start: 0.6343 (ttp-170) cc_final: 0.5058 (tpp-160) REVERT: Q 312 SER cc_start: 0.7336 (p) cc_final: 0.7070 (p) REVERT: Q 328 THR cc_start: 0.7478 (t) cc_final: 0.6859 (p) REVERT: Q 357 LYS cc_start: 0.6619 (mtmp) cc_final: 0.6368 (mtpp) REVERT: Q 358 ARG cc_start: 0.6368 (mtp180) cc_final: 0.5813 (mtm180) REVERT: Q 424 ASP cc_start: 0.6814 (t70) cc_final: 0.6575 (t70) REVERT: R 5 ARG cc_start: 0.6009 (mtp-110) cc_final: 0.5376 (ttt90) REVERT: R 48 LYS cc_start: 0.5962 (mtpt) cc_final: 0.5556 (mttp) REVERT: R 50 MET cc_start: 0.5109 (ttp) cc_final: 0.4813 (ttm) REVERT: R 57 GLU cc_start: 0.6387 (mt-10) cc_final: 0.6061 (mp0) REVERT: R 63 GLU cc_start: 0.6769 (pt0) cc_final: 0.6150 (mt-10) REVERT: R 86 ARG cc_start: 0.5997 (mmt90) cc_final: 0.4859 (mmm160) REVERT: R 93 ASP cc_start: 0.6088 (m-30) cc_final: 0.5884 (m-30) REVERT: R 96 LYS cc_start: 0.6644 (mttm) cc_final: 0.5605 (mmmt) REVERT: R 115 LYS cc_start: 0.5722 (tptp) cc_final: 0.4174 (mmtm) REVERT: R 125 MET cc_start: 0.6595 (ttt) cc_final: 0.6111 (ttt) REVERT: R 180 GLU cc_start: 0.6501 (mm-30) cc_final: 0.6106 (mt-10) REVERT: R 221 ARG cc_start: 0.5824 (ttp-170) cc_final: 0.4714 (tpp-160) REVERT: R 317 MET cc_start: 0.6998 (OUTLIER) cc_final: 0.4993 (tpt) REVERT: R 358 ARG cc_start: 0.6144 (mtp180) cc_final: 0.5515 (mtm180) REVERT: R 396 GLU cc_start: 0.6325 (mm-30) cc_final: 0.5983 (mm-30) REVERT: R 399 ARG cc_start: 0.5879 (mtm110) cc_final: 0.5632 (mtp180) REVERT: R 417 GLU cc_start: 0.5606 (OUTLIER) cc_final: 0.5288 (mt-10) REVERT: R 420 GLU cc_start: 0.6107 (OUTLIER) cc_final: 0.4975 (mm-30) REVERT: S 5 ARG cc_start: 0.6231 (mtp-110) cc_final: 0.5574 (ttt180) REVERT: S 15 GLU cc_start: 0.6200 (OUTLIER) cc_final: 0.5853 (tt0) REVERT: S 33 ASN cc_start: 0.6714 (OUTLIER) cc_final: 0.6317 (p0) REVERT: S 35 GLU cc_start: 0.5990 (mm-30) cc_final: 0.5732 (mp0) REVERT: S 36 ILE cc_start: 0.5472 (OUTLIER) cc_final: 0.5252 (tp) REVERT: S 48 LYS cc_start: 0.6269 (mtpt) cc_final: 0.5608 (mmtm) REVERT: S 50 MET cc_start: 0.5206 (ttp) cc_final: 0.4908 (ttm) REVERT: S 86 ARG cc_start: 0.5923 (mmt90) cc_final: 0.4903 (mmm160) REVERT: S 116 GLU cc_start: 0.5919 (pt0) cc_final: 0.5645 (pt0) REVERT: S 126 ASN cc_start: 0.7320 (t0) cc_final: 0.6942 (t0) REVERT: S 157 LEU cc_start: 0.6481 (OUTLIER) cc_final: 0.6026 (tt) REVERT: S 165 ASN cc_start: 0.5682 (t0) cc_final: 0.5343 (t0) REVERT: S 180 GLU cc_start: 0.6522 (mm-30) cc_final: 0.6048 (mt-10) REVERT: S 221 ARG cc_start: 0.5480 (ttp-170) cc_final: 0.4752 (tpp-160) REVERT: S 273 MET cc_start: 0.6952 (mtp) cc_final: 0.6562 (mtp) REVERT: S 317 MET cc_start: 0.6951 (OUTLIER) cc_final: 0.5735 (ttt) REVERT: S 326 LEU cc_start: 0.6584 (OUTLIER) cc_final: 0.6049 (tp) REVERT: S 417 GLU cc_start: 0.5650 (tt0) cc_final: 0.5227 (mt-10) REVERT: S 420 GLU cc_start: 0.5930 (OUTLIER) cc_final: 0.5527 (tp30) REVERT: S 425 MET cc_start: 0.7000 (mmt) cc_final: 0.6377 (mmp) REVERT: T 5 ARG cc_start: 0.6026 (mtp-110) cc_final: 0.5397 (ttt90) REVERT: T 48 LYS cc_start: 0.5965 (mtpt) cc_final: 0.5559 (mttp) REVERT: T 50 MET cc_start: 0.5107 (ttp) cc_final: 0.4823 (ttm) REVERT: T 57 GLU cc_start: 0.6378 (mt-10) cc_final: 0.5975 (mp0) REVERT: T 63 GLU cc_start: 0.6641 (pt0) cc_final: 0.6054 (mt-10) REVERT: T 86 ARG cc_start: 0.5998 (mmt90) cc_final: 0.4857 (mmm160) REVERT: T 93 ASP cc_start: 0.6110 (m-30) cc_final: 0.5907 (m-30) REVERT: T 96 LYS cc_start: 0.6691 (mttm) cc_final: 0.5661 (mmmt) REVERT: T 115 LYS cc_start: 0.5769 (tptp) cc_final: 0.4216 (mmtm) REVERT: T 125 MET cc_start: 0.6615 (ttt) cc_final: 0.6218 (ttt) REVERT: T 180 GLU cc_start: 0.6497 (mm-30) cc_final: 0.6100 (mt-10) REVERT: T 221 ARG cc_start: 0.5808 (ttp-170) cc_final: 0.4697 (tpp-160) REVERT: T 317 MET cc_start: 0.6997 (OUTLIER) cc_final: 0.4988 (tpt) REVERT: T 358 ARG cc_start: 0.6262 (mtp180) cc_final: 0.5628 (mtm180) REVERT: T 396 GLU cc_start: 0.6187 (mm-30) cc_final: 0.5837 (mm-30) REVERT: T 399 ARG cc_start: 0.5875 (mtm110) cc_final: 0.5623 (mtp180) REVERT: T 417 GLU cc_start: 0.5589 (OUTLIER) cc_final: 0.5277 (mt-10) REVERT: T 420 GLU cc_start: 0.6101 (OUTLIER) cc_final: 0.4971 (mm-30) REVERT: U 4 GLN cc_start: 0.4705 (mm-40) cc_final: 0.3855 (mt0) REVERT: U 6 GLU cc_start: 0.5241 (tp30) cc_final: 0.4552 (mm-30) REVERT: V 4 GLN cc_start: 0.4878 (mp-120) cc_final: 0.3969 (mt0) REVERT: V 6 GLU cc_start: 0.5159 (tp30) cc_final: 0.4840 (mm-30) REVERT: W 5 ARG cc_start: 0.6213 (mtp-110) cc_final: 0.5502 (ttt180) REVERT: W 15 GLU cc_start: 0.6142 (mm-30) cc_final: 0.5793 (mm-30) REVERT: W 33 ASN cc_start: 0.6669 (OUTLIER) cc_final: 0.6231 (p0) REVERT: W 35 GLU cc_start: 0.5926 (mm-30) cc_final: 0.5642 (mp0) REVERT: W 36 ILE cc_start: 0.5461 (OUTLIER) cc_final: 0.5211 (tp) REVERT: W 48 LYS cc_start: 0.6273 (mtpt) cc_final: 0.5610 (mmtm) REVERT: W 50 MET cc_start: 0.5197 (OUTLIER) cc_final: 0.4894 (ttm) REVERT: W 62 ILE cc_start: 0.6751 (OUTLIER) cc_final: 0.6169 (pt) REVERT: W 63 GLU cc_start: 0.6792 (pt0) cc_final: 0.6149 (mt-10) REVERT: W 86 ARG cc_start: 0.5892 (mmt90) cc_final: 0.4856 (mmm160) REVERT: W 116 GLU cc_start: 0.5909 (pt0) cc_final: 0.5636 (pt0) REVERT: W 126 ASN cc_start: 0.7335 (t0) cc_final: 0.6966 (t0) REVERT: W 157 LEU cc_start: 0.6396 (OUTLIER) cc_final: 0.6022 (tt) REVERT: W 180 GLU cc_start: 0.6521 (mm-30) cc_final: 0.6054 (mt-10) REVERT: W 221 ARG cc_start: 0.5501 (ttp-170) cc_final: 0.4765 (tpp-160) REVERT: W 222 GLN cc_start: 0.6185 (tt0) cc_final: 0.5444 (mt0) REVERT: W 417 GLU cc_start: 0.5440 (tt0) cc_final: 0.5136 (mt-10) REVERT: W 420 GLU cc_start: 0.6104 (OUTLIER) cc_final: 0.4955 (mm-30) REVERT: W 425 MET cc_start: 0.6996 (mmt) cc_final: 0.6441 (mmp) REVERT: X 48 LYS cc_start: 0.6447 (mtpt) cc_final: 0.5788 (mmpt) REVERT: X 57 GLU cc_start: 0.6509 (mt-10) cc_final: 0.6130 (mp0) REVERT: X 62 ILE cc_start: 0.6863 (OUTLIER) cc_final: 0.6353 (pt) REVERT: X 67 MET cc_start: 0.7192 (mtp) cc_final: 0.6795 (mtt) REVERT: X 86 ARG cc_start: 0.5913 (mmt90) cc_final: 0.4845 (mmm160) REVERT: X 115 LYS cc_start: 0.6145 (tptp) cc_final: 0.4592 (mmtm) REVERT: X 116 GLU cc_start: 0.5923 (pt0) cc_final: 0.5581 (pt0) REVERT: X 126 ASN cc_start: 0.7298 (t0) cc_final: 0.7049 (t0) REVERT: X 180 GLU cc_start: 0.6393 (mm-30) cc_final: 0.5962 (mt-10) REVERT: X 221 ARG cc_start: 0.6183 (ttp-170) cc_final: 0.5027 (tpp-160) REVERT: X 312 SER cc_start: 0.7358 (p) cc_final: 0.7086 (p) REVERT: X 317 MET cc_start: 0.6999 (OUTLIER) cc_final: 0.6624 (tpp) REVERT: X 357 LYS cc_start: 0.6487 (mtmp) cc_final: 0.6277 (mtpp) REVERT: X 358 ARG cc_start: 0.6452 (mtp180) cc_final: 0.5741 (mtm180) outliers start: 141 outliers final: 44 residues processed: 859 average time/residue: 1.9344 time to fit residues: 1973.7327 Evaluate side-chains 867 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 93 poor density : 774 time to evaluate : 4.652 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 138 THR Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 160 MET Chi-restraints excluded: chain B residue 237 VAL Chi-restraints excluded: chain B residue 317 MET Chi-restraints excluded: chain B residue 326 LEU Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 62 ILE Chi-restraints excluded: chain E residue 398 ILE Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain F residue 33 ASN Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 317 MET Chi-restraints excluded: chain F residue 326 LEU Chi-restraints excluded: chain F residue 395 SER Chi-restraints excluded: chain F residue 417 GLU Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 138 THR Chi-restraints excluded: chain J residue 157 LEU Chi-restraints excluded: chain J residue 160 MET Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 326 LEU Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 35 GLU Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 62 ILE Chi-restraints excluded: chain K residue 317 MET Chi-restraints excluded: chain K residue 398 ILE Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 203 VAL Chi-restraints excluded: chain L residue 326 LEU Chi-restraints excluded: chain L residue 395 SER Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 417 GLU Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain Q residue 36 ILE Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 398 ILE Chi-restraints excluded: chain Q residue 403 ILE Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain R residue 317 MET Chi-restraints excluded: chain R residue 326 LEU Chi-restraints excluded: chain R residue 395 SER Chi-restraints excluded: chain R residue 417 GLU Chi-restraints excluded: chain R residue 420 GLU Chi-restraints excluded: chain S residue 15 GLU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 157 LEU Chi-restraints excluded: chain S residue 237 VAL Chi-restraints excluded: chain S residue 317 MET Chi-restraints excluded: chain S residue 326 LEU Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain T residue 2 SER Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 203 VAL Chi-restraints excluded: chain T residue 317 MET Chi-restraints excluded: chain T residue 326 LEU Chi-restraints excluded: chain T residue 395 SER Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 417 GLU Chi-restraints excluded: chain T residue 420 GLU Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 138 THR Chi-restraints excluded: chain W residue 157 LEU Chi-restraints excluded: chain W residue 237 VAL Chi-restraints excluded: chain W residue 403 ILE Chi-restraints excluded: chain W residue 420 GLU Chi-restraints excluded: chain X residue 36 ILE Chi-restraints excluded: chain X residue 62 ILE Chi-restraints excluded: chain X residue 237 VAL Chi-restraints excluded: chain X residue 317 MET Chi-restraints excluded: chain X residue 373 MET Chi-restraints excluded: chain X residue 398 ILE Chi-restraints excluded: chain X residue 403 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 540 random chunks: chunk 503 optimal weight: 1.9990 chunk 58 optimal weight: 8.9990 chunk 297 optimal weight: 4.9990 chunk 381 optimal weight: 10.0000 chunk 295 optimal weight: 4.9990 chunk 439 optimal weight: 6.9990 chunk 291 optimal weight: 5.9990 chunk 520 optimal weight: 8.9990 chunk 325 optimal weight: 0.0980 chunk 317 optimal weight: 6.9990 chunk 240 optimal weight: 2.9990 overall best weight: 3.0188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 165 ASN E 33 ASN F 126 ASN F 165 ASN F 210 GLN F 288 ASN F 313 ASN K 33 ASN L 33 ASN L 126 ASN L 210 GLN Q 33 ASN Q 165 ASN R 33 ASN R 126 ASN R 210 GLN T 33 ASN T 126 ASN T 210 GLN T 313 ASN X 33 ASN X 165 ASN Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6443 moved from start: 0.2513 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 43464 Z= 0.282 Angle : 0.625 5.779 58968 Z= 0.335 Chirality : 0.044 0.178 6456 Planarity : 0.006 0.069 7716 Dihedral : 5.849 56.565 6002 Min Nonbonded Distance : 1.856 Molprobity Statistics. All-atom Clashscore : 17.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.13 % Favored : 94.87 % Rotamer: Outliers : 4.69 % Allowed : 15.69 % Favored : 79.62 % 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: -0.08 (0.11), residues: 5364 helix: 1.04 (0.11), residues: 2196 sheet: -1.73 (0.16), residues: 756 loop : -0.39 (0.12), residues: 2412 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.003 TRP S 423 HIS 0.008 0.002 HIS W 193 PHE 0.018 0.002 PHE W 179 TYR 0.032 0.003 TYR B 294 ARG 0.004 0.001 ARG L 324 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 974 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 206 poor density : 768 time to evaluate : 4.726 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: A 4 GLN cc_start: 0.4674 (mp10) cc_final: 0.3875 (mt0) REVERT: B 5 ARG cc_start: 0.6259 (mtp-110) cc_final: 0.5607 (ttt90) REVERT: B 15 GLU cc_start: 0.6165 (mm-30) cc_final: 0.5815 (mm-30) REVERT: B 35 GLU cc_start: 0.6036 (mm-30) cc_final: 0.5756 (mp0) REVERT: B 48 LYS cc_start: 0.6229 (mtpt) cc_final: 0.5567 (mmtm) REVERT: B 50 MET cc_start: 0.5240 (OUTLIER) cc_final: 0.4936 (ttm) REVERT: B 63 GLU cc_start: 0.7078 (pt0) cc_final: 0.6298 (mt-10) REVERT: B 86 ARG cc_start: 0.5902 (mmt90) cc_final: 0.4861 (mmm160) REVERT: B 126 ASN cc_start: 0.7409 (t0) cc_final: 0.7058 (t0) REVERT: B 157 LEU cc_start: 0.6619 (OUTLIER) cc_final: 0.6233 (tt) REVERT: B 180 GLU cc_start: 0.6599 (mm-30) cc_final: 0.6185 (mt-10) REVERT: B 221 ARG cc_start: 0.5464 (ttp-170) cc_final: 0.4739 (tpp-160) REVERT: B 222 GLN cc_start: 0.6183 (OUTLIER) cc_final: 0.5483 (mt0) REVERT: B 317 MET cc_start: 0.7126 (OUTLIER) cc_final: 0.5770 (ttt) REVERT: B 373 MET cc_start: 0.6716 (OUTLIER) cc_final: 0.6115 (ptm) REVERT: B 417 GLU cc_start: 0.5545 (tt0) cc_final: 0.5241 (mt-10) REVERT: B 420 GLU cc_start: 0.6087 (OUTLIER) cc_final: 0.4975 (mm-30) REVERT: B 425 MET cc_start: 0.7034 (mmt) cc_final: 0.6399 (mmp) REVERT: C 4 GLN cc_start: 0.4777 (mp10) cc_final: 0.3914 (mt0) REVERT: C 6 GLU cc_start: 0.5260 (OUTLIER) cc_final: 0.4968 (mm-30) REVERT: D 4 GLN cc_start: 0.4824 (mm110) cc_final: 0.4051 (mt0) REVERT: E 48 LYS cc_start: 0.6394 (mtpt) cc_final: 0.5691 (mmpt) REVERT: E 57 GLU cc_start: 0.6740 (OUTLIER) cc_final: 0.6301 (mp0) REVERT: E 62 ILE cc_start: 0.6885 (OUTLIER) cc_final: 0.6334 (pt) REVERT: E 63 GLU cc_start: 0.6552 (pt0) cc_final: 0.5905 (mt-10) REVERT: E 67 MET cc_start: 0.7205 (mtp) cc_final: 0.6771 (mtt) REVERT: E 86 ARG cc_start: 0.5920 (mmt90) cc_final: 0.4791 (mmm160) REVERT: E 115 LYS cc_start: 0.6157 (OUTLIER) cc_final: 0.4597 (mmtm) REVERT: E 116 GLU cc_start: 0.5764 (pt0) cc_final: 0.5109 (pt0) REVERT: E 180 GLU cc_start: 0.6388 (mm-30) cc_final: 0.5969 (mt-10) REVERT: E 221 ARG cc_start: 0.6273 (ttp-170) cc_final: 0.4979 (tpp-160) REVERT: E 312 SER cc_start: 0.7353 (p) cc_final: 0.7098 (p) REVERT: E 328 THR cc_start: 0.7503 (t) cc_final: 0.7187 (m) REVERT: E 350 ARG cc_start: 0.6934 (OUTLIER) cc_final: 0.6397 (tpt90) REVERT: E 357 LYS cc_start: 0.6590 (mtmp) cc_final: 0.6343 (mtpp) REVERT: E 358 ARG cc_start: 0.6342 (mtp180) cc_final: 0.5694 (mtm180) REVERT: E 424 ASP cc_start: 0.6787 (OUTLIER) cc_final: 0.6549 (t70) REVERT: E 425 MET cc_start: 0.6967 (mmt) cc_final: 0.6460 (mmp) REVERT: F 5 ARG cc_start: 0.5952 (mtp-110) cc_final: 0.5316 (ttt90) REVERT: F 48 LYS cc_start: 0.6006 (mtpt) cc_final: 0.5537 (mttp) REVERT: F 50 MET cc_start: 0.5070 (ttp) cc_final: 0.4779 (ttm) REVERT: F 57 GLU cc_start: 0.6260 (mt-10) cc_final: 0.5947 (mp0) REVERT: F 63 GLU cc_start: 0.6718 (pt0) cc_final: 0.6143 (mt-10) REVERT: F 86 ARG cc_start: 0.5998 (mmt90) cc_final: 0.4810 (mmm160) REVERT: F 93 ASP cc_start: 0.6202 (m-30) cc_final: 0.5867 (m-30) REVERT: F 96 LYS cc_start: 0.6671 (mttm) cc_final: 0.5679 (mttm) REVERT: F 115 LYS cc_start: 0.5744 (tptp) cc_final: 0.4215 (mmtm) REVERT: F 125 MET cc_start: 0.6729 (ttt) cc_final: 0.6450 (ttt) REVERT: F 180 GLU cc_start: 0.6709 (mm-30) cc_final: 0.6281 (mt-10) REVERT: F 221 ARG cc_start: 0.5899 (ttp-170) cc_final: 0.4886 (tpp-160) REVERT: F 350 ARG cc_start: 0.6738 (OUTLIER) cc_final: 0.6128 (tpt90) REVERT: F 358 ARG cc_start: 0.6284 (mtp180) cc_final: 0.5632 (mtm180) REVERT: F 396 GLU cc_start: 0.6265 (mm-30) cc_final: 0.5938 (mm-30) REVERT: F 399 ARG cc_start: 0.5986 (mtm110) cc_final: 0.5746 (mtp-110) REVERT: F 417 GLU cc_start: 0.5546 (OUTLIER) cc_final: 0.5240 (mt-10) REVERT: F 420 GLU cc_start: 0.6085 (OUTLIER) cc_final: 0.4965 (mm-30) REVERT: G 4 GLN cc_start: 0.4617 (mm110) cc_final: 0.3830 (mt0) REVERT: G 6 GLU cc_start: 0.5267 (tp30) cc_final: 0.4417 (mm-30) REVERT: H 4 GLN cc_start: 0.4951 (mp-120) cc_final: 0.4013 (mt0) REVERT: H 6 GLU cc_start: 0.5188 (tp30) cc_final: 0.4863 (mm-30) REVERT: I 4 GLN cc_start: 0.4831 (mp10) cc_final: 0.4003 (mt0) REVERT: J 5 ARG cc_start: 0.6253 (mtp-110) cc_final: 0.5647 (ttt90) REVERT: J 15 GLU cc_start: 0.6165 (mm-30) cc_final: 0.5812 (mm-30) REVERT: J 35 GLU cc_start: 0.6026 (mm-30) cc_final: 0.5760 (mp0) REVERT: J 48 LYS cc_start: 0.6230 (mtpt) cc_final: 0.5559 (mmtm) REVERT: J 50 MET cc_start: 0.5236 (OUTLIER) cc_final: 0.4927 (ttm) REVERT: J 63 GLU cc_start: 0.7061 (pt0) cc_final: 0.6300 (mt-10) REVERT: J 86 ARG cc_start: 0.5908 (mmt90) cc_final: 0.4872 (mmm160) REVERT: J 126 ASN cc_start: 0.7405 (t0) cc_final: 0.7053 (t0) REVERT: J 157 LEU cc_start: 0.6583 (OUTLIER) cc_final: 0.6201 (tt) REVERT: J 180 GLU cc_start: 0.6601 (mm-30) cc_final: 0.6183 (mt-10) REVERT: J 221 ARG cc_start: 0.5440 (ttp-170) cc_final: 0.4724 (tpp-160) REVERT: J 222 GLN cc_start: 0.6133 (OUTLIER) cc_final: 0.5437 (mt0) REVERT: J 317 MET cc_start: 0.7118 (OUTLIER) cc_final: 0.5773 (ttt) REVERT: J 417 GLU cc_start: 0.5549 (tt0) cc_final: 0.5245 (mt-10) REVERT: J 420 GLU cc_start: 0.6089 (OUTLIER) cc_final: 0.4975 (mm-30) REVERT: J 425 MET cc_start: 0.7020 (mmt) cc_final: 0.6375 (mmp) REVERT: K 35 GLU cc_start: 0.6681 (OUTLIER) cc_final: 0.6176 (mt-10) REVERT: K 48 LYS cc_start: 0.6383 (mtpt) cc_final: 0.5681 (mmpt) REVERT: K 57 GLU cc_start: 0.6355 (mt-10) cc_final: 0.6038 (mp0) REVERT: K 62 ILE cc_start: 0.6890 (OUTLIER) cc_final: 0.6341 (pt) REVERT: K 63 GLU cc_start: 0.6549 (pt0) cc_final: 0.5901 (mt-10) REVERT: K 67 MET cc_start: 0.7290 (mtp) cc_final: 0.6803 (mtt) REVERT: K 86 ARG cc_start: 0.5924 (mmt90) cc_final: 0.4798 (mmm160) REVERT: K 115 LYS cc_start: 0.6114 (tptp) cc_final: 0.4577 (mmtm) REVERT: K 116 GLU cc_start: 0.5769 (pt0) cc_final: 0.5200 (pt0) REVERT: K 180 GLU cc_start: 0.6366 (mm-30) cc_final: 0.5981 (mt-10) REVERT: K 221 ARG cc_start: 0.5780 (tpt-90) cc_final: 0.4760 (tpp-160) REVERT: K 312 SER cc_start: 0.7309 (p) cc_final: 0.7053 (p) REVERT: K 317 MET cc_start: 0.7121 (OUTLIER) cc_final: 0.5623 (tpt) REVERT: K 328 THR cc_start: 0.7494 (t) cc_final: 0.7183 (m) REVERT: K 357 LYS cc_start: 0.6599 (mtmp) cc_final: 0.6351 (mtpp) REVERT: K 358 ARG cc_start: 0.6373 (mtp180) cc_final: 0.5708 (mtm180) REVERT: K 420 GLU cc_start: 0.6272 (OUTLIER) cc_final: 0.6006 (mm-30) REVERT: K 425 MET cc_start: 0.6991 (mmt) cc_final: 0.6445 (mmp) REVERT: L 5 ARG cc_start: 0.5953 (mtp-110) cc_final: 0.5316 (ttt90) REVERT: L 48 LYS cc_start: 0.6007 (mtpt) cc_final: 0.5536 (mttp) REVERT: L 50 MET cc_start: 0.5117 (ttp) cc_final: 0.4827 (ttm) REVERT: L 57 GLU cc_start: 0.6350 (mt-10) cc_final: 0.5935 (mp0) REVERT: L 63 GLU cc_start: 0.6757 (pt0) cc_final: 0.6179 (mt-10) REVERT: L 86 ARG cc_start: 0.6000 (mmt90) cc_final: 0.4812 (mmm160) REVERT: L 93 ASP cc_start: 0.6195 (m-30) cc_final: 0.5852 (m-30) REVERT: L 96 LYS cc_start: 0.6696 (mttm) cc_final: 0.5659 (mmmt) REVERT: L 115 LYS cc_start: 0.5740 (tptp) cc_final: 0.4211 (mmtm) REVERT: L 125 MET cc_start: 0.6729 (ttt) cc_final: 0.6453 (ttt) REVERT: L 180 GLU cc_start: 0.6663 (mm-30) cc_final: 0.6224 (mt-10) REVERT: L 221 ARG cc_start: 0.5897 (ttp-170) cc_final: 0.4885 (tpp-160) REVERT: L 350 ARG cc_start: 0.6736 (OUTLIER) cc_final: 0.6128 (tpt90) REVERT: L 358 ARG cc_start: 0.6270 (mtp180) cc_final: 0.5611 (mtm180) REVERT: L 396 GLU cc_start: 0.6179 (mm-30) cc_final: 0.5853 (mm-30) REVERT: L 399 ARG cc_start: 0.5989 (mtm110) cc_final: 0.5742 (mtp-110) REVERT: L 417 GLU cc_start: 0.5540 (OUTLIER) cc_final: 0.5242 (mt-10) REVERT: M 4 GLN cc_start: 0.4895 (mp10) cc_final: 0.4065 (mt0) REVERT: M 6 GLU cc_start: 0.5170 (tp30) cc_final: 0.4934 (mm-30) REVERT: N 4 GLN cc_start: 0.4832 (mp10) cc_final: 0.4050 (mt0) REVERT: O 4 GLN cc_start: 0.4758 (mp10) cc_final: 0.3975 (mt0) REVERT: P 4 GLN cc_start: 0.4819 (mm110) cc_final: 0.4092 (mt0) REVERT: Q 48 LYS cc_start: 0.6392 (mtpt) cc_final: 0.5695 (mmpt) REVERT: Q 57 GLU cc_start: 0.6395 (mt-10) cc_final: 0.6033 (mp0) REVERT: Q 62 ILE cc_start: 0.6909 (OUTLIER) cc_final: 0.6343 (pt) REVERT: Q 63 GLU cc_start: 0.6617 (pt0) cc_final: 0.5942 (mt-10) REVERT: Q 67 MET cc_start: 0.7252 (mtp) cc_final: 0.6841 (mtt) REVERT: Q 86 ARG cc_start: 0.5943 (mmt90) cc_final: 0.4825 (mmm160) REVERT: Q 115 LYS cc_start: 0.6174 (OUTLIER) cc_final: 0.4605 (mmtm) REVERT: Q 116 GLU cc_start: 0.5757 (pt0) cc_final: 0.5051 (pt0) REVERT: Q 180 GLU cc_start: 0.6387 (mm-30) cc_final: 0.5973 (mt-10) REVERT: Q 221 ARG cc_start: 0.6285 (ttp-170) cc_final: 0.4954 (tpp-160) REVERT: Q 312 SER cc_start: 0.7317 (p) cc_final: 0.7067 (p) REVERT: Q 328 THR cc_start: 0.7497 (t) cc_final: 0.7187 (m) REVERT: Q 350 ARG cc_start: 0.6926 (OUTLIER) cc_final: 0.6387 (tpt90) REVERT: Q 357 LYS cc_start: 0.6689 (mtmp) cc_final: 0.6432 (mtpp) REVERT: Q 358 ARG cc_start: 0.6514 (mtp180) cc_final: 0.5836 (mtm180) REVERT: Q 424 ASP cc_start: 0.6840 (t70) cc_final: 0.6629 (t70) REVERT: Q 425 MET cc_start: 0.7031 (mmt) cc_final: 0.6530 (mmp) REVERT: R 5 ARG cc_start: 0.5954 (mtp-110) cc_final: 0.5310 (ttt90) REVERT: R 48 LYS cc_start: 0.6008 (mtpt) cc_final: 0.5541 (mttp) REVERT: R 50 MET cc_start: 0.5072 (ttp) cc_final: 0.4782 (ttm) REVERT: R 57 GLU cc_start: 0.6219 (mt-10) cc_final: 0.5916 (mp0) REVERT: R 63 GLU cc_start: 0.6721 (pt0) cc_final: 0.6150 (mt-10) REVERT: R 86 ARG cc_start: 0.6007 (mmt90) cc_final: 0.4826 (mmm160) REVERT: R 93 ASP cc_start: 0.6198 (m-30) cc_final: 0.5856 (m-30) REVERT: R 96 LYS cc_start: 0.6667 (mttm) cc_final: 0.5675 (mttm) REVERT: R 115 LYS cc_start: 0.5674 (tptp) cc_final: 0.4188 (mmtm) REVERT: R 125 MET cc_start: 0.6752 (ttt) cc_final: 0.6405 (ttt) REVERT: R 180 GLU cc_start: 0.6671 (mm-30) cc_final: 0.6231 (mt-10) REVERT: R 221 ARG cc_start: 0.5915 (ttp-170) cc_final: 0.4905 (tpp-160) REVERT: R 317 MET cc_start: 0.7194 (OUTLIER) cc_final: 0.5111 (tpt) REVERT: R 350 ARG cc_start: 0.6807 (OUTLIER) cc_final: 0.6134 (tpt90) REVERT: R 358 ARG cc_start: 0.6208 (mtp180) cc_final: 0.5575 (mtm180) REVERT: R 396 GLU cc_start: 0.6264 (mm-30) cc_final: 0.5936 (mm-30) REVERT: R 399 ARG cc_start: 0.5988 (mtm110) cc_final: 0.5748 (mtp-110) REVERT: R 417 GLU cc_start: 0.5545 (OUTLIER) cc_final: 0.5244 (mt-10) REVERT: S 5 ARG cc_start: 0.6247 (mtp-110) cc_final: 0.5582 (ttt180) REVERT: S 15 GLU cc_start: 0.6221 (OUTLIER) cc_final: 0.5836 (tt0) REVERT: S 35 GLU cc_start: 0.6041 (mm-30) cc_final: 0.5761 (mp0) REVERT: S 48 LYS cc_start: 0.6215 (mtpt) cc_final: 0.5552 (mmtm) REVERT: S 50 MET cc_start: 0.5215 (ttp) cc_final: 0.4905 (ttm) REVERT: S 86 ARG cc_start: 0.5928 (mmt90) cc_final: 0.4898 (mmm160) REVERT: S 126 ASN cc_start: 0.7372 (t0) cc_final: 0.6981 (t0) REVERT: S 157 LEU cc_start: 0.6514 (OUTLIER) cc_final: 0.6068 (tt) REVERT: S 180 GLU cc_start: 0.6606 (mm-30) cc_final: 0.6181 (mt-10) REVERT: S 221 ARG cc_start: 0.5500 (ttp-170) cc_final: 0.4753 (tpp-160) REVERT: S 417 GLU cc_start: 0.5674 (tt0) cc_final: 0.5232 (mt-10) REVERT: S 420 GLU cc_start: 0.5938 (OUTLIER) cc_final: 0.5527 (tp30) REVERT: S 425 MET cc_start: 0.7031 (mmt) cc_final: 0.6416 (mmp) REVERT: T 5 ARG cc_start: 0.5968 (mtp-110) cc_final: 0.5329 (ttt90) REVERT: T 48 LYS cc_start: 0.6006 (mtpt) cc_final: 0.5537 (mttp) REVERT: T 50 MET cc_start: 0.5096 (ttp) cc_final: 0.4808 (ttm) REVERT: T 57 GLU cc_start: 0.6403 (mt-10) cc_final: 0.6000 (mp0) REVERT: T 63 GLU cc_start: 0.6598 (pt0) cc_final: 0.6043 (mt-10) REVERT: T 86 ARG cc_start: 0.6007 (mmt90) cc_final: 0.4825 (mmm160) REVERT: T 93 ASP cc_start: 0.6214 (m-30) cc_final: 0.5875 (m-30) REVERT: T 96 LYS cc_start: 0.6697 (mttm) cc_final: 0.5717 (mttm) REVERT: T 115 LYS cc_start: 0.5708 (tptp) cc_final: 0.4219 (mmtm) REVERT: T 125 MET cc_start: 0.6807 (ttt) cc_final: 0.6570 (ttt) REVERT: T 180 GLU cc_start: 0.6668 (mm-30) cc_final: 0.6226 (mt-10) REVERT: T 221 ARG cc_start: 0.5895 (ttp-170) cc_final: 0.4882 (tpp-160) REVERT: T 317 MET cc_start: 0.7199 (OUTLIER) cc_final: 0.5122 (tpt) REVERT: T 350 ARG cc_start: 0.6820 (OUTLIER) cc_final: 0.6154 (tpt90) REVERT: T 358 ARG cc_start: 0.6273 (mtp180) cc_final: 0.5616 (mtm180) REVERT: T 396 GLU cc_start: 0.6261 (mm-30) cc_final: 0.5929 (mm-30) REVERT: T 399 ARG cc_start: 0.5991 (mtm110) cc_final: 0.5742 (mtp-110) REVERT: T 417 GLU cc_start: 0.5546 (OUTLIER) cc_final: 0.5249 (mt-10) REVERT: U 4 GLN cc_start: 0.4517 (mm-40) cc_final: 0.3647 (mt0) REVERT: U 6 GLU cc_start: 0.5192 (tp30) cc_final: 0.4558 (mm-30) REVERT: V 4 GLN cc_start: 0.4912 (mp-120) cc_final: 0.3969 (mt0) REVERT: V 6 GLU cc_start: 0.5186 (tp30) cc_final: 0.4869 (mm-30) REVERT: W 5 ARG cc_start: 0.6242 (mtp-110) cc_final: 0.5635 (ttt90) REVERT: W 15 GLU cc_start: 0.6165 (mm-30) cc_final: 0.5812 (mm-30) REVERT: W 35 GLU cc_start: 0.6023 (mm-30) cc_final: 0.5757 (mp0) REVERT: W 48 LYS cc_start: 0.6230 (mtpt) cc_final: 0.5571 (mmtm) REVERT: W 50 MET cc_start: 0.5240 (OUTLIER) cc_final: 0.4937 (ttm) REVERT: W 62 ILE cc_start: 0.6764 (OUTLIER) cc_final: 0.6177 (pt) REVERT: W 63 GLU cc_start: 0.6878 (pt0) cc_final: 0.6119 (mt-10) REVERT: W 86 ARG cc_start: 0.5904 (mmt90) cc_final: 0.4867 (mmm160) REVERT: W 126 ASN cc_start: 0.7403 (t0) cc_final: 0.7050 (t0) REVERT: W 157 LEU cc_start: 0.6608 (OUTLIER) cc_final: 0.6233 (tt) REVERT: W 180 GLU cc_start: 0.6599 (mm-30) cc_final: 0.6183 (mt-10) REVERT: W 221 ARG cc_start: 0.5469 (ttp-170) cc_final: 0.4755 (tpp-160) REVERT: W 222 GLN cc_start: 0.6161 (OUTLIER) cc_final: 0.5465 (mt0) REVERT: W 417 GLU cc_start: 0.5499 (tt0) cc_final: 0.5198 (mt-10) REVERT: W 420 GLU cc_start: 0.5986 (OUTLIER) cc_final: 0.4851 (mm-30) REVERT: W 425 MET cc_start: 0.7023 (mmt) cc_final: 0.6378 (mmp) REVERT: X 48 LYS cc_start: 0.6401 (mtpt) cc_final: 0.5700 (mmpt) REVERT: X 57 GLU cc_start: 0.6357 (mt-10) cc_final: 0.6040 (mp0) REVERT: X 62 ILE cc_start: 0.6903 (OUTLIER) cc_final: 0.6349 (pt) REVERT: X 67 MET cc_start: 0.7246 (mtp) cc_final: 0.6823 (mtt) REVERT: X 86 ARG cc_start: 0.5926 (mmt90) cc_final: 0.4802 (mmm160) REVERT: X 115 LYS cc_start: 0.6050 (tptp) cc_final: 0.4546 (mmtm) REVERT: X 180 GLU cc_start: 0.6331 (mm-30) cc_final: 0.5944 (mt-10) REVERT: X 221 ARG cc_start: 0.6182 (ttp-170) cc_final: 0.5011 (tpp-160) REVERT: X 312 SER cc_start: 0.7369 (p) cc_final: 0.7103 (p) REVERT: X 317 MET cc_start: 0.7115 (OUTLIER) cc_final: 0.5891 (ttt) REVERT: X 350 ARG cc_start: 0.6914 (OUTLIER) cc_final: 0.6405 (tpt90) REVERT: X 357 LYS cc_start: 0.6502 (mtmp) cc_final: 0.6298 (mtpp) REVERT: X 358 ARG cc_start: 0.6424 (mtp180) cc_final: 0.5696 (mtm180) REVERT: X 425 MET cc_start: 0.6969 (mmt) cc_final: 0.6464 (mmp) outliers start: 206 outliers final: 110 residues processed: 872 average time/residue: 1.8571 time to fit residues: 1921.1836 Evaluate side-chains 918 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 156 poor density : 762 time to evaluate : 5.114 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 2 SER Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 138 THR Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 160 MET Chi-restraints excluded: chain B residue 222 GLN Chi-restraints excluded: chain B residue 237 VAL Chi-restraints excluded: chain B residue 317 MET Chi-restraints excluded: chain B residue 326 LEU Chi-restraints excluded: chain B residue 373 MET Chi-restraints excluded: chain B residue 395 SER Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain E residue 36 ILE Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 62 ILE Chi-restraints excluded: chain E residue 115 LYS Chi-restraints excluded: chain E residue 138 THR Chi-restraints excluded: chain E residue 172 LEU Chi-restraints excluded: chain E residue 237 VAL Chi-restraints excluded: chain E residue 255 VAL Chi-restraints excluded: chain E residue 317 MET Chi-restraints excluded: chain E residue 326 LEU Chi-restraints excluded: chain E residue 350 ARG Chi-restraints excluded: chain E residue 395 SER Chi-restraints excluded: chain E residue 398 ILE Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain E residue 424 ASP Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 138 THR Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 237 VAL Chi-restraints excluded: chain F residue 317 MET Chi-restraints excluded: chain F residue 326 LEU Chi-restraints excluded: chain F residue 334 ASN Chi-restraints excluded: chain F residue 350 ARG Chi-restraints excluded: chain F residue 395 SER Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 417 GLU Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain G residue 3 ILE Chi-restraints excluded: chain J residue 2 SER Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 138 THR Chi-restraints excluded: chain J residue 157 LEU Chi-restraints excluded: chain J residue 160 MET Chi-restraints excluded: chain J residue 222 GLN Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 326 LEU Chi-restraints excluded: chain J residue 395 SER Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 35 GLU Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 62 ILE Chi-restraints excluded: chain K residue 138 THR Chi-restraints excluded: chain K residue 172 LEU Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain K residue 255 VAL Chi-restraints excluded: chain K residue 317 MET Chi-restraints excluded: chain K residue 326 LEU Chi-restraints excluded: chain K residue 395 SER Chi-restraints excluded: chain K residue 398 ILE Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 2 SER Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 138 THR Chi-restraints excluded: chain L residue 203 VAL Chi-restraints excluded: chain L residue 237 VAL Chi-restraints excluded: chain L residue 326 LEU Chi-restraints excluded: chain L residue 350 ARG Chi-restraints excluded: chain L residue 395 SER Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 417 GLU Chi-restraints excluded: chain O residue 3 ILE Chi-restraints excluded: chain Q residue 36 ILE Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 115 LYS Chi-restraints excluded: chain Q residue 138 THR Chi-restraints excluded: chain Q residue 172 LEU Chi-restraints excluded: chain Q residue 237 VAL Chi-restraints excluded: chain Q residue 255 VAL Chi-restraints excluded: chain Q residue 326 LEU Chi-restraints excluded: chain Q residue 350 ARG Chi-restraints excluded: chain Q residue 395 SER Chi-restraints excluded: chain Q residue 398 ILE Chi-restraints excluded: chain Q residue 403 ILE Chi-restraints excluded: chain R residue 2 SER Chi-restraints excluded: chain R residue 36 ILE Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain R residue 237 VAL Chi-restraints excluded: chain R residue 312 SER Chi-restraints excluded: chain R residue 317 MET Chi-restraints excluded: chain R residue 326 LEU Chi-restraints excluded: chain R residue 350 ARG Chi-restraints excluded: chain R residue 395 SER Chi-restraints excluded: chain R residue 403 ILE Chi-restraints excluded: chain R residue 417 GLU Chi-restraints excluded: chain S residue 2 SER Chi-restraints excluded: chain S residue 15 GLU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 157 LEU Chi-restraints excluded: chain S residue 237 VAL Chi-restraints excluded: chain S residue 317 MET Chi-restraints excluded: chain S residue 326 LEU Chi-restraints excluded: chain S residue 373 MET Chi-restraints excluded: chain S residue 395 SER Chi-restraints excluded: chain S residue 398 ILE Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain T residue 2 SER Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 203 VAL Chi-restraints excluded: chain T residue 237 VAL Chi-restraints excluded: chain T residue 317 MET Chi-restraints excluded: chain T residue 326 LEU Chi-restraints excluded: chain T residue 350 ARG Chi-restraints excluded: chain T residue 395 SER Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 417 GLU Chi-restraints excluded: chain W residue 2 SER Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 138 THR Chi-restraints excluded: chain W residue 157 LEU Chi-restraints excluded: chain W residue 222 GLN Chi-restraints excluded: chain W residue 237 VAL Chi-restraints excluded: chain W residue 395 SER Chi-restraints excluded: chain W residue 403 ILE Chi-restraints excluded: chain W residue 420 GLU Chi-restraints excluded: chain X residue 36 ILE Chi-restraints excluded: chain X residue 62 ILE Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 237 VAL Chi-restraints excluded: chain X residue 255 VAL Chi-restraints excluded: chain X residue 317 MET Chi-restraints excluded: chain X residue 326 LEU Chi-restraints excluded: chain X residue 350 ARG Chi-restraints excluded: chain X residue 373 MET Chi-restraints excluded: chain X residue 395 SER Chi-restraints excluded: chain X residue 398 ILE Chi-restraints excluded: chain X residue 403 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 540 random chunks: chunk 321 optimal weight: 5.9990 chunk 207 optimal weight: 10.0000 chunk 310 optimal weight: 4.9990 chunk 156 optimal weight: 0.9980 chunk 102 optimal weight: 5.9990 chunk 100 optimal weight: 0.7980 chunk 330 optimal weight: 9.9990 chunk 354 optimal weight: 0.9980 chunk 257 optimal weight: 0.0370 chunk 48 optimal weight: 6.9990 chunk 409 optimal weight: 0.0770 overall best weight: 0.5816 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 165 ASN E 33 ASN E 210 GLN F 33 ASN F 126 ASN F 165 ASN F 210 GLN F 288 ASN F 313 ASN ** J 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 33 ASN K 210 GLN K 243 HIS L 33 ASN L 126 ASN L 210 GLN Q 33 ASN Q 165 ASN ** Q 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 33 ASN R 126 ASN R 210 GLN S 313 ASN T 33 ASN T 126 ASN T 210 GLN T 313 ASN X 33 ASN X 165 ASN Total number of N/Q/H flips: 27 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6388 moved from start: 0.2382 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 43464 Z= 0.111 Angle : 0.419 4.237 58968 Z= 0.222 Chirality : 0.038 0.129 6456 Planarity : 0.003 0.041 7716 Dihedral : 5.017 59.689 6000 Min Nonbonded Distance : 1.921 Molprobity Statistics. All-atom Clashscore : 19.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.84 % Favored : 96.16 % Rotamer: Outliers : 2.66 % Allowed : 17.60 % Favored : 79.74 % 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: 0.58 (0.12), residues: 5364 helix: 1.76 (0.11), residues: 2184 sheet: -1.19 (0.16), residues: 900 loop : -0.19 (0.13), residues: 2280 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP S 423 HIS 0.003 0.001 HIS W 193 PHE 0.009 0.001 PHE S 197 TYR 0.019 0.001 TYR T 294 ARG 0.002 0.000 ARG R 314 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 891 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 117 poor density : 774 time to evaluate : 4.998 Fit side-chains revert: symmetry clash REVERT: A 4 GLN cc_start: 0.4686 (mp10) cc_final: 0.3876 (mt0) REVERT: B 5 ARG cc_start: 0.6191 (mtp-110) cc_final: 0.5465 (ttt180) REVERT: B 15 GLU cc_start: 0.6304 (mm-30) cc_final: 0.5992 (mm-30) REVERT: B 33 ASN cc_start: 0.6564 (OUTLIER) cc_final: 0.6196 (p0) REVERT: B 35 GLU cc_start: 0.5872 (mm-30) cc_final: 0.5618 (mp0) REVERT: B 36 ILE cc_start: 0.5436 (OUTLIER) cc_final: 0.5204 (tp) REVERT: B 48 LYS cc_start: 0.6229 (mtpt) cc_final: 0.5620 (mmtm) REVERT: B 50 MET cc_start: 0.5206 (OUTLIER) cc_final: 0.4904 (ttm) REVERT: B 63 GLU cc_start: 0.6988 (pt0) cc_final: 0.6256 (mt-10) REVERT: B 86 ARG cc_start: 0.5871 (mmt90) cc_final: 0.4840 (mmm160) REVERT: B 116 GLU cc_start: 0.5705 (pt0) cc_final: 0.5428 (pt0) REVERT: B 126 ASN cc_start: 0.7375 (t0) cc_final: 0.7131 (t0) REVERT: B 157 LEU cc_start: 0.6382 (OUTLIER) cc_final: 0.5926 (tt) REVERT: B 180 GLU cc_start: 0.6480 (mm-30) cc_final: 0.6056 (mt-10) REVERT: B 221 ARG cc_start: 0.5490 (ttp-170) cc_final: 0.4778 (tpp-160) REVERT: B 222 GLN cc_start: 0.6210 (tt0) cc_final: 0.5436 (mt0) REVERT: B 317 MET cc_start: 0.6902 (OUTLIER) cc_final: 0.6528 (tpp) REVERT: B 326 LEU cc_start: 0.6569 (OUTLIER) cc_final: 0.6345 (mt) REVERT: B 403 ILE cc_start: 0.6908 (OUTLIER) cc_final: 0.6502 (mm) REVERT: B 417 GLU cc_start: 0.5774 (tt0) cc_final: 0.5412 (mt-10) REVERT: B 420 GLU cc_start: 0.6122 (OUTLIER) cc_final: 0.4968 (mm-30) REVERT: B 425 MET cc_start: 0.7018 (mmt) cc_final: 0.6460 (mmp) REVERT: C 4 GLN cc_start: 0.4795 (mp10) cc_final: 0.3941 (mt0) REVERT: C 6 GLU cc_start: 0.5167 (OUTLIER) cc_final: 0.4849 (mm-30) REVERT: D 4 GLN cc_start: 0.4747 (mm110) cc_final: 0.4015 (mt0) REVERT: E 48 LYS cc_start: 0.6411 (mtpt) cc_final: 0.5762 (mmpt) REVERT: E 57 GLU cc_start: 0.6636 (OUTLIER) cc_final: 0.6284 (mp0) REVERT: E 62 ILE cc_start: 0.6850 (OUTLIER) cc_final: 0.6323 (pt) REVERT: E 63 GLU cc_start: 0.6493 (pt0) cc_final: 0.5904 (mt-10) REVERT: E 67 MET cc_start: 0.7183 (mtp) cc_final: 0.6835 (mtt) REVERT: E 86 ARG cc_start: 0.5911 (mmt90) cc_final: 0.4830 (mmm160) REVERT: E 115 LYS cc_start: 0.6386 (tptp) cc_final: 0.6126 (tptt) REVERT: E 116 GLU cc_start: 0.5671 (pt0) cc_final: 0.4831 (pt0) REVERT: E 180 GLU cc_start: 0.6293 (mm-30) cc_final: 0.5897 (mt-10) REVERT: E 221 ARG cc_start: 0.6226 (ttp-170) cc_final: 0.4995 (tpp-160) REVERT: E 312 SER cc_start: 0.7473 (p) cc_final: 0.7221 (p) REVERT: E 328 THR cc_start: 0.7436 (t) cc_final: 0.6867 (p) REVERT: E 357 LYS cc_start: 0.6531 (mtmp) cc_final: 0.6296 (mtpp) REVERT: E 358 ARG cc_start: 0.6368 (mtp180) cc_final: 0.5679 (mtm180) REVERT: E 403 ILE cc_start: 0.6948 (OUTLIER) cc_final: 0.6501 (mm) REVERT: E 424 ASP cc_start: 0.6798 (t70) cc_final: 0.6559 (t70) REVERT: F 5 ARG cc_start: 0.5995 (mtp-110) cc_final: 0.5366 (ttt90) REVERT: F 48 LYS cc_start: 0.5957 (mtpt) cc_final: 0.5428 (mmtm) REVERT: F 50 MET cc_start: 0.5058 (ttp) cc_final: 0.4771 (ttm) REVERT: F 57 GLU cc_start: 0.6315 (mt-10) cc_final: 0.5957 (mp0) REVERT: F 63 GLU cc_start: 0.6740 (pt0) cc_final: 0.6128 (mt-10) REVERT: F 86 ARG cc_start: 0.5975 (mmt90) cc_final: 0.4830 (mmm160) REVERT: F 93 ASP cc_start: 0.6083 (m-30) cc_final: 0.5861 (m-30) REVERT: F 96 LYS cc_start: 0.6631 (mttm) cc_final: 0.5648 (mmmt) REVERT: F 115 LYS cc_start: 0.5736 (tptp) cc_final: 0.4166 (mmtm) REVERT: F 125 MET cc_start: 0.6533 (ttt) cc_final: 0.6182 (ttt) REVERT: F 180 GLU cc_start: 0.6380 (mm-30) cc_final: 0.6020 (mt-10) REVERT: F 221 ARG cc_start: 0.5748 (ttp-170) cc_final: 0.4724 (tpp-160) REVERT: F 358 ARG cc_start: 0.6231 (mtp180) cc_final: 0.5612 (mtm180) REVERT: F 396 GLU cc_start: 0.6299 (mm-30) cc_final: 0.5953 (mm-30) REVERT: F 399 ARG cc_start: 0.5723 (mtm110) cc_final: 0.5459 (mtp-110) REVERT: F 417 GLU cc_start: 0.5558 (OUTLIER) cc_final: 0.5261 (mt-10) REVERT: F 420 GLU cc_start: 0.6203 (OUTLIER) cc_final: 0.5045 (mm-30) REVERT: G 4 GLN cc_start: 0.4729 (mm110) cc_final: 0.3994 (mt0) REVERT: G 6 GLU cc_start: 0.5290 (tp30) cc_final: 0.4433 (mm-30) REVERT: H 4 GLN cc_start: 0.4897 (mp-120) cc_final: 0.3964 (mt0) REVERT: H 6 GLU cc_start: 0.5127 (tp30) cc_final: 0.4827 (mm-30) REVERT: I 4 GLN cc_start: 0.4916 (mp10) cc_final: 0.4039 (mt0) REVERT: J 5 ARG cc_start: 0.6195 (mtp-110) cc_final: 0.5469 (ttt180) REVERT: J 15 GLU cc_start: 0.6310 (mm-30) cc_final: 0.5998 (mm-30) REVERT: J 33 ASN cc_start: 0.6587 (OUTLIER) cc_final: 0.6204 (p0) REVERT: J 35 GLU cc_start: 0.5886 (mm-30) cc_final: 0.5641 (mp0) REVERT: J 36 ILE cc_start: 0.5442 (OUTLIER) cc_final: 0.5210 (tp) REVERT: J 48 LYS cc_start: 0.6212 (mtpt) cc_final: 0.5628 (mmtm) REVERT: J 50 MET cc_start: 0.5095 (OUTLIER) cc_final: 0.4795 (ttm) REVERT: J 63 GLU cc_start: 0.7004 (pt0) cc_final: 0.6288 (mt-10) REVERT: J 86 ARG cc_start: 0.5878 (mmt90) cc_final: 0.4850 (mmm160) REVERT: J 116 GLU cc_start: 0.5689 (pt0) cc_final: 0.5415 (pt0) REVERT: J 126 ASN cc_start: 0.7369 (t0) cc_final: 0.7167 (t0) REVERT: J 157 LEU cc_start: 0.6358 (OUTLIER) cc_final: 0.5925 (tt) REVERT: J 160 MET cc_start: 0.5313 (OUTLIER) cc_final: 0.4999 (ptt) REVERT: J 180 GLU cc_start: 0.6465 (mm-30) cc_final: 0.6051 (mt-10) REVERT: J 221 ARG cc_start: 0.5398 (ttp-170) cc_final: 0.4705 (tpp-160) REVERT: J 222 GLN cc_start: 0.6181 (tt0) cc_final: 0.5446 (mt0) REVERT: J 273 MET cc_start: 0.6909 (mtp) cc_final: 0.6639 (mtp) REVERT: J 317 MET cc_start: 0.6895 (OUTLIER) cc_final: 0.6522 (tpp) REVERT: J 326 LEU cc_start: 0.6566 (OUTLIER) cc_final: 0.6344 (mt) REVERT: J 403 ILE cc_start: 0.6903 (OUTLIER) cc_final: 0.6504 (mm) REVERT: J 417 GLU cc_start: 0.5777 (tt0) cc_final: 0.5416 (mt-10) REVERT: J 420 GLU cc_start: 0.6123 (OUTLIER) cc_final: 0.4968 (mm-30) REVERT: J 425 MET cc_start: 0.7001 (mmt) cc_final: 0.6442 (mmp) REVERT: K 35 GLU cc_start: 0.6587 (mp0) cc_final: 0.5839 (mp0) REVERT: K 48 LYS cc_start: 0.6358 (mtpt) cc_final: 0.5719 (mmpt) REVERT: K 57 GLU cc_start: 0.6528 (mt-10) cc_final: 0.6122 (mp0) REVERT: K 62 ILE cc_start: 0.6847 (OUTLIER) cc_final: 0.6326 (pt) REVERT: K 63 GLU cc_start: 0.6494 (pt0) cc_final: 0.5895 (mt-10) REVERT: K 67 MET cc_start: 0.7247 (mtp) cc_final: 0.6844 (mtt) REVERT: K 86 ARG cc_start: 0.5917 (mmt90) cc_final: 0.4837 (mmm160) REVERT: K 116 GLU cc_start: 0.5676 (pt0) cc_final: 0.4836 (pt0) REVERT: K 180 GLU cc_start: 0.6364 (mm-30) cc_final: 0.5941 (mt-10) REVERT: K 221 ARG cc_start: 0.5843 (tpt-90) cc_final: 0.4810 (tpp-160) REVERT: K 312 SER cc_start: 0.7451 (p) cc_final: 0.7197 (p) REVERT: K 317 MET cc_start: 0.6985 (OUTLIER) cc_final: 0.6585 (tpp) REVERT: K 328 THR cc_start: 0.7428 (t) cc_final: 0.6853 (p) REVERT: K 357 LYS cc_start: 0.6540 (mtmp) cc_final: 0.6307 (mtpp) REVERT: K 358 ARG cc_start: 0.6392 (mtp180) cc_final: 0.5660 (mtm180) REVERT: K 403 ILE cc_start: 0.6918 (OUTLIER) cc_final: 0.6472 (mm) REVERT: K 420 GLU cc_start: 0.6231 (OUTLIER) cc_final: 0.5954 (mm-30) REVERT: K 425 MET cc_start: 0.6955 (mmt) cc_final: 0.6593 (mmm) REVERT: L 5 ARG cc_start: 0.5991 (mtp-110) cc_final: 0.5387 (ttt90) REVERT: L 48 LYS cc_start: 0.6031 (mtpt) cc_final: 0.5504 (mmtm) REVERT: L 50 MET cc_start: 0.5154 (ttp) cc_final: 0.4872 (ttm) REVERT: L 57 GLU cc_start: 0.6321 (mt-10) cc_final: 0.5908 (mp0) REVERT: L 63 GLU cc_start: 0.6721 (pt0) cc_final: 0.6102 (mt-10) REVERT: L 86 ARG cc_start: 0.5976 (mmt90) cc_final: 0.4832 (mmm160) REVERT: L 93 ASP cc_start: 0.6052 (m-30) cc_final: 0.5847 (m-30) REVERT: L 96 LYS cc_start: 0.6655 (mttm) cc_final: 0.5672 (mmmt) REVERT: L 115 LYS cc_start: 0.5735 (tptp) cc_final: 0.4167 (mmtm) REVERT: L 125 MET cc_start: 0.6543 (ttt) cc_final: 0.6195 (ttt) REVERT: L 180 GLU cc_start: 0.6374 (mm-30) cc_final: 0.6012 (mt-10) REVERT: L 221 ARG cc_start: 0.5746 (ttp-170) cc_final: 0.4722 (tpp-160) REVERT: L 358 ARG cc_start: 0.6175 (mtp180) cc_final: 0.5541 (mtm180) REVERT: L 396 GLU cc_start: 0.6288 (mm-30) cc_final: 0.5939 (mm-30) REVERT: L 399 ARG cc_start: 0.5748 (mtm110) cc_final: 0.5469 (mtp-110) REVERT: L 417 GLU cc_start: 0.5578 (OUTLIER) cc_final: 0.5135 (tt0) REVERT: M 4 GLN cc_start: 0.4901 (mp10) cc_final: 0.4084 (mt0) REVERT: M 6 GLU cc_start: 0.5190 (tp30) cc_final: 0.4880 (mm-30) REVERT: N 4 GLN cc_start: 0.4811 (mp10) cc_final: 0.4024 (mt0) REVERT: O 4 GLN cc_start: 0.4773 (mp10) cc_final: 0.3959 (mt0) REVERT: P 4 GLN cc_start: 0.4749 (mm110) cc_final: 0.4080 (mt0) REVERT: Q 48 LYS cc_start: 0.6207 (mtpt) cc_final: 0.5591 (mmpt) REVERT: Q 57 GLU cc_start: 0.6554 (mt-10) cc_final: 0.6145 (mp0) REVERT: Q 62 ILE cc_start: 0.6862 (OUTLIER) cc_final: 0.6333 (pt) REVERT: Q 63 GLU cc_start: 0.6494 (pt0) cc_final: 0.5892 (mt-10) REVERT: Q 67 MET cc_start: 0.7203 (mtp) cc_final: 0.6812 (mtt) REVERT: Q 86 ARG cc_start: 0.5900 (mmt90) cc_final: 0.4815 (mmm160) REVERT: Q 115 LYS cc_start: 0.6402 (tptp) cc_final: 0.4735 (mmtm) REVERT: Q 116 GLU cc_start: 0.5661 (pt0) cc_final: 0.4801 (pt0) REVERT: Q 180 GLU cc_start: 0.6304 (mm-30) cc_final: 0.5900 (mt-10) REVERT: Q 221 ARG cc_start: 0.6351 (ttp-170) cc_final: 0.5075 (tpp-160) REVERT: Q 312 SER cc_start: 0.7475 (p) cc_final: 0.7228 (p) REVERT: Q 328 THR cc_start: 0.7443 (t) cc_final: 0.6863 (p) REVERT: Q 357 LYS cc_start: 0.6616 (mtmp) cc_final: 0.6365 (mtpp) REVERT: Q 358 ARG cc_start: 0.6323 (mtp180) cc_final: 0.5776 (mtm180) REVERT: Q 403 ILE cc_start: 0.6937 (OUTLIER) cc_final: 0.6489 (mm) REVERT: Q 424 ASP cc_start: 0.6857 (t70) cc_final: 0.6623 (t70) REVERT: R 5 ARG cc_start: 0.5996 (mtp-110) cc_final: 0.5362 (ttt90) REVERT: R 48 LYS cc_start: 0.5955 (mtpt) cc_final: 0.5425 (mmtm) REVERT: R 50 MET cc_start: 0.5061 (ttp) cc_final: 0.4775 (ttm) REVERT: R 57 GLU cc_start: 0.6331 (mt-10) cc_final: 0.5976 (mp0) REVERT: R 63 GLU cc_start: 0.6692 (pt0) cc_final: 0.6085 (mt-10) REVERT: R 86 ARG cc_start: 0.5984 (mmt90) cc_final: 0.4800 (mmm160) REVERT: R 93 ASP cc_start: 0.6077 (m-30) cc_final: 0.5861 (m-30) REVERT: R 96 LYS cc_start: 0.6599 (mttm) cc_final: 0.5605 (mmmt) REVERT: R 125 MET cc_start: 0.6523 (ttt) cc_final: 0.6099 (ttt) REVERT: R 180 GLU cc_start: 0.6380 (mm-30) cc_final: 0.6019 (mt-10) REVERT: R 221 ARG cc_start: 0.5760 (ttp-170) cc_final: 0.4736 (tpp-160) REVERT: R 273 MET cc_start: 0.6937 (mtp) cc_final: 0.6610 (mtp) REVERT: R 317 MET cc_start: 0.6974 (OUTLIER) cc_final: 0.6615 (tpp) REVERT: R 358 ARG cc_start: 0.6174 (mtp180) cc_final: 0.5503 (mtm180) REVERT: R 396 GLU cc_start: 0.6301 (mm-30) cc_final: 0.5953 (mm-30) REVERT: R 399 ARG cc_start: 0.5723 (mtm110) cc_final: 0.5458 (mtp-110) REVERT: R 417 GLU cc_start: 0.5557 (OUTLIER) cc_final: 0.5265 (mt-10) REVERT: S 5 ARG cc_start: 0.6235 (mtp-110) cc_final: 0.5579 (ttt180) REVERT: S 15 GLU cc_start: 0.6132 (OUTLIER) cc_final: 0.5833 (tt0) REVERT: S 33 ASN cc_start: 0.6576 (OUTLIER) cc_final: 0.6167 (p0) REVERT: S 35 GLU cc_start: 0.5870 (mm-30) cc_final: 0.5588 (mp0) REVERT: S 36 ILE cc_start: 0.5467 (OUTLIER) cc_final: 0.5253 (tp) REVERT: S 48 LYS cc_start: 0.6222 (mtpt) cc_final: 0.5628 (mmtm) REVERT: S 50 MET cc_start: 0.5208 (ttp) cc_final: 0.4915 (ttm) REVERT: S 86 ARG cc_start: 0.5896 (mmt90) cc_final: 0.4891 (mmm160) REVERT: S 116 GLU cc_start: 0.5704 (pt0) cc_final: 0.5424 (pt0) REVERT: S 126 ASN cc_start: 0.7384 (t0) cc_final: 0.7125 (t0) REVERT: S 157 LEU cc_start: 0.6331 (OUTLIER) cc_final: 0.5899 (tt) REVERT: S 180 GLU cc_start: 0.6501 (mm-30) cc_final: 0.6070 (mt-10) REVERT: S 221 ARG cc_start: 0.5464 (ttp-170) cc_final: 0.4760 (tpp-160) REVERT: S 273 MET cc_start: 0.7057 (mtp) cc_final: 0.6702 (mtp) REVERT: S 317 MET cc_start: 0.6862 (OUTLIER) cc_final: 0.6595 (tpp) REVERT: S 403 ILE cc_start: 0.6900 (OUTLIER) cc_final: 0.6501 (mm) REVERT: S 417 GLU cc_start: 0.5821 (tt0) cc_final: 0.5356 (mt-10) REVERT: S 420 GLU cc_start: 0.5832 (OUTLIER) cc_final: 0.5432 (tp30) REVERT: S 425 MET cc_start: 0.7001 (mmt) cc_final: 0.6367 (mmp) REVERT: T 48 LYS cc_start: 0.5956 (mtpt) cc_final: 0.5424 (mmtm) REVERT: T 50 MET cc_start: 0.5067 (ttp) cc_final: 0.4787 (ttm) REVERT: T 57 GLU cc_start: 0.6358 (mt-10) cc_final: 0.5948 (mp0) REVERT: T 63 GLU cc_start: 0.6696 (pt0) cc_final: 0.6081 (mt-10) REVERT: T 86 ARG cc_start: 0.5986 (mmt90) cc_final: 0.4845 (mmm160) REVERT: T 93 ASP cc_start: 0.6043 (m-30) cc_final: 0.5837 (m-30) REVERT: T 96 LYS cc_start: 0.6653 (mttm) cc_final: 0.5670 (mmmt) REVERT: T 115 LYS cc_start: 0.5773 (tptp) cc_final: 0.4206 (mmtm) REVERT: T 125 MET cc_start: 0.6497 (ttt) cc_final: 0.6160 (ttt) REVERT: T 180 GLU cc_start: 0.6376 (mm-30) cc_final: 0.6013 (mt-10) REVERT: T 221 ARG cc_start: 0.5745 (ttp-170) cc_final: 0.4719 (tpp-160) REVERT: T 317 MET cc_start: 0.6945 (OUTLIER) cc_final: 0.6603 (tpp) REVERT: T 358 ARG cc_start: 0.6135 (mtp180) cc_final: 0.5514 (mtm180) REVERT: T 370 ILE cc_start: 0.4661 (OUTLIER) cc_final: 0.4376 (tp) REVERT: T 396 GLU cc_start: 0.6260 (mm-30) cc_final: 0.5929 (mm-30) REVERT: T 399 ARG cc_start: 0.5740 (mtm110) cc_final: 0.5461 (mtp180) REVERT: T 417 GLU cc_start: 0.5555 (OUTLIER) cc_final: 0.5142 (tt0) REVERT: U 4 GLN cc_start: 0.4517 (mm-40) cc_final: 0.3690 (mt0) REVERT: U 6 GLU cc_start: 0.5236 (tp30) cc_final: 0.4398 (mm-30) REVERT: V 4 GLN cc_start: 0.4889 (mp-120) cc_final: 0.3986 (mt0) REVERT: V 6 GLU cc_start: 0.5122 (tp30) cc_final: 0.4836 (mm-30) REVERT: W 5 ARG cc_start: 0.6187 (mtp-110) cc_final: 0.5457 (ttt180) REVERT: W 15 GLU cc_start: 0.6195 (mm-30) cc_final: 0.5889 (mm-30) REVERT: W 33 ASN cc_start: 0.6590 (OUTLIER) cc_final: 0.6206 (p0) REVERT: W 35 GLU cc_start: 0.5884 (mm-30) cc_final: 0.5639 (mp0) REVERT: W 36 ILE cc_start: 0.5424 (OUTLIER) cc_final: 0.5192 (tp) REVERT: W 48 LYS cc_start: 0.6230 (mtpt) cc_final: 0.5622 (mmtm) REVERT: W 50 MET cc_start: 0.5209 (OUTLIER) cc_final: 0.4907 (ttm) REVERT: W 62 ILE cc_start: 0.6771 (OUTLIER) cc_final: 0.6144 (pt) REVERT: W 63 GLU cc_start: 0.6839 (pt0) cc_final: 0.6089 (mt-10) REVERT: W 86 ARG cc_start: 0.5874 (mmt90) cc_final: 0.4844 (mmm160) REVERT: W 116 GLU cc_start: 0.5679 (pt0) cc_final: 0.5404 (pt0) REVERT: W 126 ASN cc_start: 0.7370 (t0) cc_final: 0.7128 (t0) REVERT: W 157 LEU cc_start: 0.6347 (OUTLIER) cc_final: 0.5878 (tt) REVERT: W 180 GLU cc_start: 0.6473 (mm-30) cc_final: 0.6059 (mt-10) REVERT: W 221 ARG cc_start: 0.5421 (ttp-170) cc_final: 0.4746 (tpp-160) REVERT: W 222 GLN cc_start: 0.6207 (tt0) cc_final: 0.5473 (mt0) REVERT: W 273 MET cc_start: 0.6906 (mtp) cc_final: 0.6636 (mtp) REVERT: W 403 ILE cc_start: 0.6894 (OUTLIER) cc_final: 0.6495 (mm) REVERT: W 417 GLU cc_start: 0.5728 (tt0) cc_final: 0.5373 (mt-10) REVERT: W 420 GLU cc_start: 0.6104 (OUTLIER) cc_final: 0.4986 (mm-30) REVERT: W 425 MET cc_start: 0.7006 (mmt) cc_final: 0.6448 (mmp) REVERT: X 48 LYS cc_start: 0.6398 (mtpt) cc_final: 0.5763 (mmpt) REVERT: X 57 GLU cc_start: 0.6533 (mt-10) cc_final: 0.6136 (mp0) REVERT: X 62 ILE cc_start: 0.6858 (OUTLIER) cc_final: 0.6336 (pt) REVERT: X 67 MET cc_start: 0.7187 (mtp) cc_final: 0.6842 (mtt) REVERT: X 86 ARG cc_start: 0.5916 (mmt90) cc_final: 0.4840 (mmm160) REVERT: X 115 LYS cc_start: 0.6190 (tptp) cc_final: 0.4560 (mmtm) REVERT: X 116 GLU cc_start: 0.5839 (pt0) cc_final: 0.5480 (pt0) REVERT: X 180 GLU cc_start: 0.6322 (mm-30) cc_final: 0.5902 (mt-10) REVERT: X 221 ARG cc_start: 0.6106 (ttp-170) cc_final: 0.4763 (tpp-160) REVERT: X 312 SER cc_start: 0.7472 (p) cc_final: 0.7220 (p) REVERT: X 317 MET cc_start: 0.6957 (OUTLIER) cc_final: 0.6604 (tpp) REVERT: X 358 ARG cc_start: 0.6405 (mtp180) cc_final: 0.5656 (mtm180) outliers start: 117 outliers final: 32 residues processed: 834 average time/residue: 1.9048 time to fit residues: 1874.8400 Evaluate side-chains 846 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 83 poor density : 763 time to evaluate : 5.275 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 2 SER Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 138 THR Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 317 MET Chi-restraints excluded: chain B residue 326 LEU Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 62 ILE Chi-restraints excluded: chain E residue 138 THR Chi-restraints excluded: chain E residue 237 VAL Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 312 SER Chi-restraints excluded: chain F residue 317 MET Chi-restraints excluded: chain F residue 369 ASN Chi-restraints excluded: chain F residue 395 SER Chi-restraints excluded: chain F residue 417 GLU Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain G residue 3 ILE Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 138 THR Chi-restraints excluded: chain J residue 157 LEU Chi-restraints excluded: chain J residue 160 MET Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 326 LEU Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 62 ILE Chi-restraints excluded: chain K residue 138 THR Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain K residue 317 MET Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 203 VAL Chi-restraints excluded: chain L residue 312 SER Chi-restraints excluded: chain L residue 395 SER Chi-restraints excluded: chain L residue 417 GLU Chi-restraints excluded: chain O residue 3 ILE Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 138 THR Chi-restraints excluded: chain Q residue 403 ILE Chi-restraints excluded: chain R residue 2 SER Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain R residue 317 MET Chi-restraints excluded: chain R residue 395 SER Chi-restraints excluded: chain R residue 417 GLU Chi-restraints excluded: chain S residue 2 SER Chi-restraints excluded: chain S residue 15 GLU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 157 LEU Chi-restraints excluded: chain S residue 179 PHE Chi-restraints excluded: chain S residue 317 MET Chi-restraints excluded: chain S residue 373 MET Chi-restraints excluded: chain S residue 398 ILE Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain T residue 203 VAL Chi-restraints excluded: chain T residue 317 MET Chi-restraints excluded: chain T residue 370 ILE Chi-restraints excluded: chain T residue 395 SER Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 417 GLU Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 138 THR Chi-restraints excluded: chain W residue 157 LEU Chi-restraints excluded: chain W residue 403 ILE Chi-restraints excluded: chain W residue 420 GLU Chi-restraints excluded: chain X residue 62 ILE Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 317 MET Chi-restraints excluded: chain X residue 373 MET Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 540 random chunks: chunk 473 optimal weight: 5.9990 chunk 498 optimal weight: 0.6980 chunk 454 optimal weight: 10.0000 chunk 485 optimal weight: 0.9990 chunk 291 optimal weight: 6.9990 chunk 211 optimal weight: 7.9990 chunk 380 optimal weight: 3.9990 chunk 148 optimal weight: 8.9990 chunk 438 optimal weight: 0.0980 chunk 458 optimal weight: 7.9990 chunk 483 optimal weight: 0.6980 overall best weight: 1.2984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 33 ASN E 126 ASN E 210 GLN F 33 ASN F 126 ASN F 313 ASN K 33 ASN K 126 ASN K 210 GLN L 33 ASN L 126 ASN Q 33 ASN Q 126 ASN R 33 ASN R 126 ASN T 33 ASN T 126 ASN T 313 ASN X 33 ASN X 126 ASN Total number of N/Q/H flips: 20 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6411 moved from start: 0.2417 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.033 43464 Z= 0.155 Angle : 0.476 4.201 58968 Z= 0.254 Chirality : 0.040 0.137 6456 Planarity : 0.004 0.042 7716 Dihedral : 5.254 59.039 5998 Min Nonbonded Distance : 1.881 Molprobity Statistics. All-atom Clashscore : 18.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.57 % Favored : 95.43 % Rotamer: Outliers : 3.19 % Allowed : 17.74 % Favored : 79.08 % 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: 0.50 (0.11), residues: 5364 helix: 1.71 (0.11), residues: 2184 sheet: -1.56 (0.16), residues: 780 loop : -0.20 (0.13), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP W 423 HIS 0.005 0.001 HIS J 193 PHE 0.012 0.001 PHE W 179 TYR 0.022 0.002 TYR S 294 ARG 0.002 0.000 ARG R 324 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 910 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 140 poor density : 770 time to evaluate : 5.167 Fit side-chains revert: symmetry clash REVERT: A 4 GLN cc_start: 0.4689 (mp10) cc_final: 0.3871 (mt0) REVERT: B 5 ARG cc_start: 0.6193 (mtp-110) cc_final: 0.5574 (ttt90) REVERT: B 15 GLU cc_start: 0.6299 (mm-30) cc_final: 0.6012 (mm-30) REVERT: B 33 ASN cc_start: 0.6748 (OUTLIER) cc_final: 0.6293 (p0) REVERT: B 35 GLU cc_start: 0.5970 (mm-30) cc_final: 0.5690 (mp0) REVERT: B 36 ILE cc_start: 0.5508 (OUTLIER) cc_final: 0.5276 (tp) REVERT: B 48 LYS cc_start: 0.6226 (mtpt) cc_final: 0.5621 (mmtm) REVERT: B 50 MET cc_start: 0.5223 (OUTLIER) cc_final: 0.4918 (ttm) REVERT: B 63 GLU cc_start: 0.7016 (pt0) cc_final: 0.6288 (mt-10) REVERT: B 86 ARG cc_start: 0.5866 (mmt90) cc_final: 0.4847 (mmm160) REVERT: B 116 GLU cc_start: 0.5781 (pt0) cc_final: 0.5485 (pt0) REVERT: B 126 ASN cc_start: 0.7339 (t0) cc_final: 0.7133 (t0) REVERT: B 157 LEU cc_start: 0.6480 (OUTLIER) cc_final: 0.6001 (tt) REVERT: B 180 GLU cc_start: 0.6543 (mm-30) cc_final: 0.6062 (mt-10) REVERT: B 221 ARG cc_start: 0.5499 (ttp-170) cc_final: 0.4775 (tpp-160) REVERT: B 222 GLN cc_start: 0.6194 (tt0) cc_final: 0.5467 (mt0) REVERT: B 317 MET cc_start: 0.6986 (OUTLIER) cc_final: 0.4976 (tpt) REVERT: B 391 LYS cc_start: 0.5766 (OUTLIER) cc_final: 0.5113 (ttmt) REVERT: B 403 ILE cc_start: 0.6888 (OUTLIER) cc_final: 0.6468 (mm) REVERT: B 417 GLU cc_start: 0.5559 (tt0) cc_final: 0.5185 (mt-10) REVERT: B 420 GLU cc_start: 0.6049 (OUTLIER) cc_final: 0.4911 (mm-30) REVERT: C 4 GLN cc_start: 0.4794 (mp10) cc_final: 0.3946 (mt0) REVERT: C 6 GLU cc_start: 0.5176 (OUTLIER) cc_final: 0.4923 (mm-30) REVERT: D 4 GLN cc_start: 0.4782 (mm110) cc_final: 0.4059 (mt0) REVERT: E 48 LYS cc_start: 0.6328 (mtpt) cc_final: 0.5649 (mmpt) REVERT: E 57 GLU cc_start: 0.6735 (OUTLIER) cc_final: 0.6388 (mp0) REVERT: E 62 ILE cc_start: 0.6832 (OUTLIER) cc_final: 0.6285 (pt) REVERT: E 63 GLU cc_start: 0.6457 (pt0) cc_final: 0.5886 (mt-10) REVERT: E 67 MET cc_start: 0.7235 (mtp) cc_final: 0.6804 (mtt) REVERT: E 86 ARG cc_start: 0.5914 (mmt90) cc_final: 0.4814 (mmm160) REVERT: E 115 LYS cc_start: 0.6351 (tptp) cc_final: 0.4741 (mmtm) REVERT: E 116 GLU cc_start: 0.5722 (pt0) cc_final: 0.4922 (pt0) REVERT: E 180 GLU cc_start: 0.6333 (mm-30) cc_final: 0.5925 (mt-10) REVERT: E 221 ARG cc_start: 0.6229 (ttp-170) cc_final: 0.5042 (tpp-160) REVERT: E 312 SER cc_start: 0.7354 (p) cc_final: 0.7079 (p) REVERT: E 328 THR cc_start: 0.7477 (t) cc_final: 0.7186 (m) REVERT: E 357 LYS cc_start: 0.6552 (mtmp) cc_final: 0.6311 (mtpp) REVERT: E 358 ARG cc_start: 0.6396 (mtp180) cc_final: 0.5701 (mtm180) REVERT: E 403 ILE cc_start: 0.6973 (OUTLIER) cc_final: 0.6479 (mm) REVERT: E 424 ASP cc_start: 0.6845 (t70) cc_final: 0.6602 (t70) REVERT: F 5 ARG cc_start: 0.5982 (mtp-110) cc_final: 0.5394 (ttt90) REVERT: F 48 LYS cc_start: 0.5963 (mtpt) cc_final: 0.5427 (mmtm) REVERT: F 50 MET cc_start: 0.5064 (ttp) cc_final: 0.4775 (ttm) REVERT: F 57 GLU cc_start: 0.6237 (mt-10) cc_final: 0.5898 (mp0) REVERT: F 63 GLU cc_start: 0.6741 (pt0) cc_final: 0.6142 (mt-10) REVERT: F 86 ARG cc_start: 0.5978 (mmt90) cc_final: 0.4800 (mmm160) REVERT: F 93 ASP cc_start: 0.6101 (m-30) cc_final: 0.5860 (m-30) REVERT: F 96 LYS cc_start: 0.6611 (mttm) cc_final: 0.5623 (mmmt) REVERT: F 115 LYS cc_start: 0.5733 (tptp) cc_final: 0.4185 (mmtm) REVERT: F 116 GLU cc_start: 0.5917 (pt0) cc_final: 0.5694 (pt0) REVERT: F 125 MET cc_start: 0.6551 (ttt) cc_final: 0.6214 (ttt) REVERT: F 180 GLU cc_start: 0.6502 (mm-30) cc_final: 0.6092 (mt-10) REVERT: F 221 ARG cc_start: 0.5797 (ttp-170) cc_final: 0.4790 (tpp-160) REVERT: F 350 ARG cc_start: 0.6764 (OUTLIER) cc_final: 0.6099 (tpt90) REVERT: F 358 ARG cc_start: 0.6165 (mtp180) cc_final: 0.5548 (mtm180) REVERT: F 391 LYS cc_start: 0.5802 (tptp) cc_final: 0.5258 (ttmt) REVERT: F 396 GLU cc_start: 0.6227 (mm-30) cc_final: 0.5889 (mm-30) REVERT: F 399 ARG cc_start: 0.5804 (mtm110) cc_final: 0.5529 (mtp-110) REVERT: F 417 GLU cc_start: 0.5567 (OUTLIER) cc_final: 0.5146 (tt0) REVERT: F 420 GLU cc_start: 0.6059 (OUTLIER) cc_final: 0.4947 (mm-30) REVERT: G 4 GLN cc_start: 0.4607 (mm110) cc_final: 0.3830 (mt0) REVERT: G 6 GLU cc_start: 0.5293 (tp30) cc_final: 0.4427 (mm-30) REVERT: H 4 GLN cc_start: 0.4889 (mp-120) cc_final: 0.3963 (mt0) REVERT: H 6 GLU cc_start: 0.5143 (tp30) cc_final: 0.4913 (mm-30) REVERT: I 4 GLN cc_start: 0.4894 (mp10) cc_final: 0.4035 (mt0) REVERT: J 5 ARG cc_start: 0.6195 (mtp-110) cc_final: 0.5584 (ttt90) REVERT: J 15 GLU cc_start: 0.6307 (mm-30) cc_final: 0.6007 (mm-30) REVERT: J 33 ASN cc_start: 0.6732 (OUTLIER) cc_final: 0.6278 (p0) REVERT: J 35 GLU cc_start: 0.5966 (mm-30) cc_final: 0.5697 (mp0) REVERT: J 36 ILE cc_start: 0.5515 (OUTLIER) cc_final: 0.5285 (tp) REVERT: J 48 LYS cc_start: 0.6198 (mtpt) cc_final: 0.5581 (mmtm) REVERT: J 50 MET cc_start: 0.5184 (OUTLIER) cc_final: 0.4881 (ttm) REVERT: J 63 GLU cc_start: 0.7029 (pt0) cc_final: 0.6315 (mt-10) REVERT: J 86 ARG cc_start: 0.5873 (mmt90) cc_final: 0.4858 (mmm160) REVERT: J 116 GLU cc_start: 0.5762 (pt0) cc_final: 0.5472 (pt0) REVERT: J 126 ASN cc_start: 0.7319 (t0) cc_final: 0.7116 (t0) REVERT: J 157 LEU cc_start: 0.6436 (OUTLIER) cc_final: 0.5966 (tt) REVERT: J 180 GLU cc_start: 0.6543 (mm-30) cc_final: 0.6060 (mt-10) REVERT: J 221 ARG cc_start: 0.5428 (ttp-170) cc_final: 0.4733 (tpp-160) REVERT: J 222 GLN cc_start: 0.6175 (tt0) cc_final: 0.5428 (mt0) REVERT: J 273 MET cc_start: 0.6963 (mtp) cc_final: 0.6725 (mtp) REVERT: J 317 MET cc_start: 0.6979 (OUTLIER) cc_final: 0.4972 (tpt) REVERT: J 391 LYS cc_start: 0.5734 (OUTLIER) cc_final: 0.5106 (ttmt) REVERT: J 403 ILE cc_start: 0.6887 (OUTLIER) cc_final: 0.6470 (mm) REVERT: J 417 GLU cc_start: 0.5562 (tt0) cc_final: 0.5189 (mt-10) REVERT: J 420 GLU cc_start: 0.6051 (OUTLIER) cc_final: 0.4912 (mm-30) REVERT: J 425 MET cc_start: 0.7017 (mmt) cc_final: 0.6388 (mmp) REVERT: K 35 GLU cc_start: 0.6644 (OUTLIER) cc_final: 0.5991 (mt-10) REVERT: K 48 LYS cc_start: 0.6271 (mtpt) cc_final: 0.5644 (mmpt) REVERT: K 57 GLU cc_start: 0.6493 (mt-10) cc_final: 0.6113 (mp0) REVERT: K 62 ILE cc_start: 0.6826 (OUTLIER) cc_final: 0.6281 (pt) REVERT: K 63 GLU cc_start: 0.6454 (pt0) cc_final: 0.5880 (mt-10) REVERT: K 67 MET cc_start: 0.7201 (mtp) cc_final: 0.6790 (mtt) REVERT: K 86 ARG cc_start: 0.5939 (mmt90) cc_final: 0.4823 (mmm160) REVERT: K 115 LYS cc_start: 0.6336 (tptp) cc_final: 0.4760 (mmtm) REVERT: K 116 GLU cc_start: 0.5742 (pt0) cc_final: 0.4902 (pt0) REVERT: K 180 GLU cc_start: 0.6362 (mm-30) cc_final: 0.5926 (mt-10) REVERT: K 221 ARG cc_start: 0.5827 (tpt-90) cc_final: 0.4802 (tpp-160) REVERT: K 312 SER cc_start: 0.7352 (p) cc_final: 0.7081 (p) REVERT: K 317 MET cc_start: 0.7043 (OUTLIER) cc_final: 0.5280 (tpt) REVERT: K 328 THR cc_start: 0.7472 (t) cc_final: 0.7186 (m) REVERT: K 350 ARG cc_start: 0.6844 (OUTLIER) cc_final: 0.6267 (tpt90) REVERT: K 357 LYS cc_start: 0.6569 (mtmp) cc_final: 0.6325 (mtpp) REVERT: K 358 ARG cc_start: 0.6442 (mtp180) cc_final: 0.5672 (mtm180) REVERT: K 373 MET cc_start: 0.6506 (OUTLIER) cc_final: 0.5880 (ptm) REVERT: K 403 ILE cc_start: 0.6940 (OUTLIER) cc_final: 0.6445 (mm) REVERT: K 420 GLU cc_start: 0.6250 (OUTLIER) cc_final: 0.6006 (mm-30) REVERT: L 5 ARG cc_start: 0.5928 (mtp-110) cc_final: 0.5349 (ttt90) REVERT: L 48 LYS cc_start: 0.5961 (mtpt) cc_final: 0.5426 (mmtm) REVERT: L 50 MET cc_start: 0.5130 (ttp) cc_final: 0.4842 (ttm) REVERT: L 57 GLU cc_start: 0.6341 (mt-10) cc_final: 0.5943 (mp0) REVERT: L 63 GLU cc_start: 0.6781 (pt0) cc_final: 0.6189 (mt-10) REVERT: L 86 ARG cc_start: 0.5977 (mmt90) cc_final: 0.4799 (mmm160) REVERT: L 93 ASP cc_start: 0.6146 (m-30) cc_final: 0.5923 (m-30) REVERT: L 96 LYS cc_start: 0.6630 (mttm) cc_final: 0.5645 (mmmt) REVERT: L 115 LYS cc_start: 0.5730 (tptp) cc_final: 0.4180 (mmtm) REVERT: L 116 GLU cc_start: 0.5919 (pt0) cc_final: 0.5697 (pt0) REVERT: L 125 MET cc_start: 0.6561 (ttt) cc_final: 0.6230 (ttt) REVERT: L 180 GLU cc_start: 0.6495 (mm-30) cc_final: 0.6085 (mt-10) REVERT: L 221 ARG cc_start: 0.5797 (ttp-170) cc_final: 0.4788 (tpp-160) REVERT: L 350 ARG cc_start: 0.6768 (OUTLIER) cc_final: 0.6094 (tpt90) REVERT: L 358 ARG cc_start: 0.6187 (mtp180) cc_final: 0.5528 (mtm180) REVERT: L 370 ILE cc_start: 0.4769 (OUTLIER) cc_final: 0.4526 (tp) REVERT: L 396 GLU cc_start: 0.6216 (mm-30) cc_final: 0.5893 (mm-30) REVERT: L 399 ARG cc_start: 0.5774 (mtm110) cc_final: 0.5511 (mtp-110) REVERT: L 417 GLU cc_start: 0.5582 (OUTLIER) cc_final: 0.5156 (tt0) REVERT: L 420 GLU cc_start: 0.6054 (OUTLIER) cc_final: 0.4940 (mm-30) REVERT: M 4 GLN cc_start: 0.4871 (mp10) cc_final: 0.4045 (mt0) REVERT: M 6 GLU cc_start: 0.5171 (tp30) cc_final: 0.4864 (mm-30) REVERT: N 4 GLN cc_start: 0.4752 (mp10) cc_final: 0.3958 (mt0) REVERT: O 4 GLN cc_start: 0.4778 (mp10) cc_final: 0.3952 (mt0) REVERT: P 4 GLN cc_start: 0.4798 (mm110) cc_final: 0.4109 (mt0) REVERT: Q 48 LYS cc_start: 0.6292 (mtpt) cc_final: 0.5642 (mmpt) REVERT: Q 57 GLU cc_start: 0.6515 (mt-10) cc_final: 0.6134 (mp0) REVERT: Q 62 ILE cc_start: 0.6854 (OUTLIER) cc_final: 0.6317 (pt) REVERT: Q 63 GLU cc_start: 0.6520 (pt0) cc_final: 0.5934 (mt-10) REVERT: Q 67 MET cc_start: 0.7257 (mtp) cc_final: 0.6862 (mtt) REVERT: Q 86 ARG cc_start: 0.5911 (mmt90) cc_final: 0.4809 (mmm160) REVERT: Q 115 LYS cc_start: 0.6361 (tptp) cc_final: 0.4734 (mmtm) REVERT: Q 116 GLU cc_start: 0.5716 (pt0) cc_final: 0.4935 (pt0) REVERT: Q 180 GLU cc_start: 0.6327 (mm-30) cc_final: 0.5926 (mt-10) REVERT: Q 221 ARG cc_start: 0.6329 (ttp-170) cc_final: 0.5031 (tpp-160) REVERT: Q 312 SER cc_start: 0.7354 (p) cc_final: 0.7078 (p) REVERT: Q 328 THR cc_start: 0.7480 (t) cc_final: 0.7204 (m) REVERT: Q 357 LYS cc_start: 0.6606 (mtmp) cc_final: 0.6352 (mtpp) REVERT: Q 358 ARG cc_start: 0.6407 (mtp180) cc_final: 0.5832 (mtm180) REVERT: Q 403 ILE cc_start: 0.6962 (OUTLIER) cc_final: 0.6469 (mm) REVERT: Q 424 ASP cc_start: 0.6832 (t70) cc_final: 0.6599 (t70) REVERT: R 5 ARG cc_start: 0.5980 (mtp-110) cc_final: 0.5380 (ttt90) REVERT: R 48 LYS cc_start: 0.5960 (mtpt) cc_final: 0.5424 (mmtm) REVERT: R 50 MET cc_start: 0.5066 (ttp) cc_final: 0.4778 (ttm) REVERT: R 57 GLU cc_start: 0.6252 (mt-10) cc_final: 0.5916 (mp0) REVERT: R 63 GLU cc_start: 0.6743 (pt0) cc_final: 0.6147 (mt-10) REVERT: R 86 ARG cc_start: 0.5986 (mmt90) cc_final: 0.4814 (mmm160) REVERT: R 93 ASP cc_start: 0.6144 (m-30) cc_final: 0.5921 (m-30) REVERT: R 96 LYS cc_start: 0.6601 (mttm) cc_final: 0.5613 (mmmt) REVERT: R 115 LYS cc_start: 0.5713 (tptp) cc_final: 0.4171 (mmtm) REVERT: R 125 MET cc_start: 0.6505 (ttt) cc_final: 0.6133 (ttt) REVERT: R 180 GLU cc_start: 0.6502 (mm-30) cc_final: 0.6092 (mt-10) REVERT: R 221 ARG cc_start: 0.5803 (ttp-170) cc_final: 0.4889 (tpp-160) REVERT: R 317 MET cc_start: 0.7052 (OUTLIER) cc_final: 0.5017 (tpt) REVERT: R 350 ARG cc_start: 0.6749 (OUTLIER) cc_final: 0.6134 (tpt90) REVERT: R 358 ARG cc_start: 0.6161 (mtp180) cc_final: 0.5493 (mtm180) REVERT: R 391 LYS cc_start: 0.5820 (tptp) cc_final: 0.5273 (ttmt) REVERT: R 396 GLU cc_start: 0.6227 (mm-30) cc_final: 0.5906 (mm-30) REVERT: R 399 ARG cc_start: 0.5786 (mtm110) cc_final: 0.5510 (mtp180) REVERT: R 417 GLU cc_start: 0.5562 (OUTLIER) cc_final: 0.5136 (tt0) REVERT: R 420 GLU cc_start: 0.6060 (OUTLIER) cc_final: 0.4951 (mm-30) REVERT: S 5 ARG cc_start: 0.6213 (mtp-110) cc_final: 0.5587 (ttt180) REVERT: S 15 GLU cc_start: 0.6189 (OUTLIER) cc_final: 0.5855 (tt0) REVERT: S 33 ASN cc_start: 0.6756 (OUTLIER) cc_final: 0.6299 (p0) REVERT: S 35 GLU cc_start: 0.5969 (mm-30) cc_final: 0.5689 (mp0) REVERT: S 36 ILE cc_start: 0.5512 (OUTLIER) cc_final: 0.5310 (tp) REVERT: S 48 LYS cc_start: 0.6221 (mtpt) cc_final: 0.5624 (mmtm) REVERT: S 50 MET cc_start: 0.5202 (ttp) cc_final: 0.4898 (ttm) REVERT: S 86 ARG cc_start: 0.5895 (mmt90) cc_final: 0.4884 (mmm160) REVERT: S 116 GLU cc_start: 0.5778 (pt0) cc_final: 0.5487 (pt0) REVERT: S 126 ASN cc_start: 0.7347 (t0) cc_final: 0.7120 (t0) REVERT: S 157 LEU cc_start: 0.6412 (OUTLIER) cc_final: 0.5992 (tt) REVERT: S 180 GLU cc_start: 0.6519 (mm-30) cc_final: 0.6056 (mt-10) REVERT: S 221 ARG cc_start: 0.5490 (ttp-170) cc_final: 0.4770 (tpp-160) REVERT: S 317 MET cc_start: 0.6988 (OUTLIER) cc_final: 0.5935 (ttt) REVERT: S 326 LEU cc_start: 0.6355 (OUTLIER) cc_final: 0.5962 (tp) REVERT: S 358 ARG cc_start: 0.6466 (OUTLIER) cc_final: 0.5727 (mtm-85) REVERT: S 403 ILE cc_start: 0.6872 (OUTLIER) cc_final: 0.6468 (mm) REVERT: S 417 GLU cc_start: 0.5742 (tt0) cc_final: 0.5261 (mt-10) REVERT: S 420 GLU cc_start: 0.5852 (OUTLIER) cc_final: 0.5452 (tp30) REVERT: S 425 MET cc_start: 0.7015 (mmt) cc_final: 0.6380 (mmp) REVERT: T 36 ILE cc_start: 0.5789 (OUTLIER) cc_final: 0.5369 (pt) REVERT: T 48 LYS cc_start: 0.5965 (mtpt) cc_final: 0.5426 (mmtm) REVERT: T 50 MET cc_start: 0.5106 (ttp) cc_final: 0.4818 (ttm) REVERT: T 57 GLU cc_start: 0.6381 (mt-10) cc_final: 0.5937 (mp0) REVERT: T 63 GLU cc_start: 0.6695 (pt0) cc_final: 0.6088 (mt-10) REVERT: T 86 ARG cc_start: 0.5987 (mmt90) cc_final: 0.4813 (mmm160) REVERT: T 93 ASP cc_start: 0.6146 (m-30) cc_final: 0.5924 (m-30) REVERT: T 96 LYS cc_start: 0.6631 (mttm) cc_final: 0.5644 (mmmt) REVERT: T 115 LYS cc_start: 0.5746 (tptp) cc_final: 0.4199 (mmtm) REVERT: T 125 MET cc_start: 0.6594 (ttt) cc_final: 0.6261 (ttt) REVERT: T 180 GLU cc_start: 0.6495 (mm-30) cc_final: 0.6082 (mt-10) REVERT: T 221 ARG cc_start: 0.5794 (ttp-170) cc_final: 0.4786 (tpp-160) REVERT: T 317 MET cc_start: 0.7048 (OUTLIER) cc_final: 0.5007 (tpt) REVERT: T 350 ARG cc_start: 0.6777 (OUTLIER) cc_final: 0.6112 (tpt90) REVERT: T 358 ARG cc_start: 0.6205 (mtp180) cc_final: 0.5549 (mtm180) REVERT: T 370 ILE cc_start: 0.4627 (OUTLIER) cc_final: 0.4335 (tp) REVERT: T 396 GLU cc_start: 0.6233 (mm-30) cc_final: 0.5899 (mm-30) REVERT: T 399 ARG cc_start: 0.5780 (mtm110) cc_final: 0.5513 (mtp-110) REVERT: T 417 GLU cc_start: 0.5572 (OUTLIER) cc_final: 0.5143 (tt0) REVERT: T 420 GLU cc_start: 0.6054 (OUTLIER) cc_final: 0.4940 (mm-30) REVERT: U 4 GLN cc_start: 0.4536 (mm-40) cc_final: 0.3685 (mt0) REVERT: U 6 GLU cc_start: 0.5229 (tp30) cc_final: 0.4379 (mm-30) REVERT: V 4 GLN cc_start: 0.4891 (mp-120) cc_final: 0.3975 (mt0) REVERT: V 6 GLU cc_start: 0.5139 (tp30) cc_final: 0.4849 (mm-30) REVERT: W 5 ARG cc_start: 0.6187 (mtp-110) cc_final: 0.5572 (ttt90) REVERT: W 15 GLU cc_start: 0.6296 (mm-30) cc_final: 0.6007 (mm-30) REVERT: W 33 ASN cc_start: 0.6734 (OUTLIER) cc_final: 0.6281 (p0) REVERT: W 35 GLU cc_start: 0.5960 (mm-30) cc_final: 0.5696 (mp0) REVERT: W 36 ILE cc_start: 0.5500 (OUTLIER) cc_final: 0.5269 (tp) REVERT: W 48 LYS cc_start: 0.6226 (mtpt) cc_final: 0.5622 (mmtm) REVERT: W 50 MET cc_start: 0.5225 (OUTLIER) cc_final: 0.4919 (ttm) REVERT: W 62 ILE cc_start: 0.6746 (OUTLIER) cc_final: 0.6103 (pt) REVERT: W 63 GLU cc_start: 0.6834 (pt0) cc_final: 0.6147 (mt-10) REVERT: W 86 ARG cc_start: 0.5870 (mmt90) cc_final: 0.4854 (mmm160) REVERT: W 116 GLU cc_start: 0.5750 (pt0) cc_final: 0.5461 (pt0) REVERT: W 126 ASN cc_start: 0.7330 (t0) cc_final: 0.7125 (t0) REVERT: W 157 LEU cc_start: 0.6447 (OUTLIER) cc_final: 0.5981 (tt) REVERT: W 180 GLU cc_start: 0.6526 (mm-30) cc_final: 0.6048 (mt-10) REVERT: W 221 ARG cc_start: 0.5438 (ttp-170) cc_final: 0.4752 (tpp-160) REVERT: W 222 GLN cc_start: 0.6216 (tt0) cc_final: 0.5461 (mt0) REVERT: W 273 MET cc_start: 0.6960 (mtp) cc_final: 0.6721 (mtp) REVERT: W 403 ILE cc_start: 0.6875 (OUTLIER) cc_final: 0.6461 (mm) REVERT: W 417 GLU cc_start: 0.5546 (tt0) cc_final: 0.5172 (mt-10) REVERT: W 420 GLU cc_start: 0.6006 (OUTLIER) cc_final: 0.4895 (mm-30) REVERT: X 48 LYS cc_start: 0.6336 (mtpt) cc_final: 0.5663 (mmpt) REVERT: X 57 GLU cc_start: 0.6488 (mt-10) cc_final: 0.6117 (mp0) REVERT: X 62 ILE cc_start: 0.6880 (OUTLIER) cc_final: 0.6350 (pt) REVERT: X 67 MET cc_start: 0.7239 (mtp) cc_final: 0.6827 (mtt) REVERT: X 86 ARG cc_start: 0.5919 (mmt90) cc_final: 0.4823 (mmm160) REVERT: X 115 LYS cc_start: 0.6165 (tptp) cc_final: 0.4623 (mmtm) REVERT: X 116 GLU cc_start: 0.5830 (pt0) cc_final: 0.5405 (pt0) REVERT: X 180 GLU cc_start: 0.6318 (mm-30) cc_final: 0.5912 (mt-10) REVERT: X 221 ARG cc_start: 0.6141 (ttp-170) cc_final: 0.4898 (tpp-160) REVERT: X 312 SER cc_start: 0.7371 (p) cc_final: 0.7095 (p) REVERT: X 317 MET cc_start: 0.7043 (OUTLIER) cc_final: 0.5306 (tpt) REVERT: X 358 ARG cc_start: 0.6466 (mtp180) cc_final: 0.5719 (mtm180) outliers start: 140 outliers final: 52 residues processed: 850 average time/residue: 1.8836 time to fit residues: 1894.9260 Evaluate side-chains 886 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 116 poor density : 770 time to evaluate : 4.687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 2 SER Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 138 THR Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 317 MET Chi-restraints excluded: chain B residue 326 LEU Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 62 ILE Chi-restraints excluded: chain E residue 138 THR Chi-restraints excluded: chain E residue 237 VAL Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 138 THR Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 237 VAL Chi-restraints excluded: chain F residue 312 SER Chi-restraints excluded: chain F residue 317 MET Chi-restraints excluded: chain F residue 350 ARG Chi-restraints excluded: chain F residue 369 ASN Chi-restraints excluded: chain F residue 395 SER Chi-restraints excluded: chain F residue 417 GLU Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain G residue 3 ILE Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 138 THR Chi-restraints excluded: chain J residue 157 LEU Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 326 LEU Chi-restraints excluded: chain J residue 373 MET Chi-restraints excluded: chain J residue 391 LYS Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 35 GLU Chi-restraints excluded: chain K residue 62 ILE Chi-restraints excluded: chain K residue 138 THR Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain K residue 317 MET Chi-restraints excluded: chain K residue 350 ARG Chi-restraints excluded: chain K residue 373 MET Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 2 SER Chi-restraints excluded: chain L residue 138 THR Chi-restraints excluded: chain L residue 203 VAL Chi-restraints excluded: chain L residue 237 VAL Chi-restraints excluded: chain L residue 312 SER Chi-restraints excluded: chain L residue 334 ASN Chi-restraints excluded: chain L residue 350 ARG Chi-restraints excluded: chain L residue 370 ILE Chi-restraints excluded: chain L residue 391 LYS Chi-restraints excluded: chain L residue 395 SER Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 417 GLU Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain O residue 3 ILE Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 138 THR Chi-restraints excluded: chain Q residue 237 VAL Chi-restraints excluded: chain Q residue 403 ILE Chi-restraints excluded: chain R residue 2 SER Chi-restraints excluded: chain R residue 138 THR Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain R residue 237 VAL Chi-restraints excluded: chain R residue 317 MET Chi-restraints excluded: chain R residue 350 ARG Chi-restraints excluded: chain R residue 395 SER Chi-restraints excluded: chain R residue 417 GLU Chi-restraints excluded: chain R residue 420 GLU Chi-restraints excluded: chain S residue 2 SER Chi-restraints excluded: chain S residue 15 GLU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 157 LEU Chi-restraints excluded: chain S residue 179 PHE Chi-restraints excluded: chain S residue 317 MET Chi-restraints excluded: chain S residue 326 LEU Chi-restraints excluded: chain S residue 358 ARG Chi-restraints excluded: chain S residue 373 MET Chi-restraints excluded: chain S residue 398 ILE Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain T residue 2 SER Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 138 THR Chi-restraints excluded: chain T residue 203 VAL Chi-restraints excluded: chain T residue 237 VAL Chi-restraints excluded: chain T residue 317 MET Chi-restraints excluded: chain T residue 350 ARG Chi-restraints excluded: chain T residue 370 ILE Chi-restraints excluded: chain T residue 395 SER Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 417 GLU Chi-restraints excluded: chain T residue 420 GLU Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 138 THR Chi-restraints excluded: chain W residue 157 LEU Chi-restraints excluded: chain W residue 373 MET Chi-restraints excluded: chain W residue 403 ILE Chi-restraints excluded: chain W residue 420 GLU Chi-restraints excluded: chain X residue 62 ILE Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 317 MET Chi-restraints excluded: chain X residue 326 LEU Chi-restraints excluded: chain X residue 373 MET Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 540 random chunks: chunk 318 optimal weight: 3.9990 chunk 512 optimal weight: 9.9990 chunk 313 optimal weight: 4.9990 chunk 243 optimal weight: 5.9990 chunk 356 optimal weight: 5.9990 chunk 537 optimal weight: 0.7980 chunk 495 optimal weight: 2.9990 chunk 428 optimal weight: 0.0020 chunk 44 optimal weight: 0.0970 chunk 330 optimal weight: 10.0000 chunk 262 optimal weight: 0.9980 overall best weight: 0.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 165 ASN E 33 ASN E 165 ASN F 33 ASN F 126 ASN F 313 ASN K 33 ASN K 165 ASN L 33 ASN L 126 ASN Q 33 ASN Q 165 ASN R 33 ASN R 126 ASN R 313 ASN T 33 ASN T 126 ASN T 313 ASN X 33 ASN X 165 ASN X 243 HIS Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6401 moved from start: 0.2410 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 43464 Z= 0.133 Angle : 0.445 3.965 58968 Z= 0.237 Chirality : 0.039 0.134 6456 Planarity : 0.003 0.042 7716 Dihedral : 5.108 59.978 5998 Min Nonbonded Distance : 1.899 Molprobity Statistics. All-atom Clashscore : 19.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.90 % Favored : 96.10 % Rotamer: Outliers : 3.07 % Allowed : 17.85 % Favored : 79.08 % 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: 0.58 (0.11), residues: 5364 helix: 1.81 (0.11), residues: 2184 sheet: -1.57 (0.16), residues: 780 loop : -0.17 (0.13), residues: 2400 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP S 423 HIS 0.004 0.001 HIS J 193 PHE 0.010 0.001 PHE B 179 TYR 0.021 0.002 TYR T 294 ARG 0.002 0.000 ARG L 333 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 10728 Ramachandran restraints generated. 5364 Oldfield, 0 Emsley, 5364 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 904 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 135 poor density : 769 time to evaluate : 4.980 Fit side-chains revert: symmetry clash REVERT: A 4 GLN cc_start: 0.4699 (mp10) cc_final: 0.3879 (mt0) REVERT: B 5 ARG cc_start: 0.6180 (mtp-110) cc_final: 0.5563 (ttt90) REVERT: B 15 GLU cc_start: 0.6291 (mm-30) cc_final: 0.6016 (mm-30) REVERT: B 33 ASN cc_start: 0.6699 (OUTLIER) cc_final: 0.6322 (p0) REVERT: B 35 GLU cc_start: 0.5960 (mm-30) cc_final: 0.5719 (mp0) REVERT: B 36 ILE cc_start: 0.5479 (OUTLIER) cc_final: 0.5269 (tp) REVERT: B 48 LYS cc_start: 0.6209 (mtpt) cc_final: 0.5624 (mmtm) REVERT: B 50 MET cc_start: 0.5149 (OUTLIER) cc_final: 0.4841 (ttm) REVERT: B 63 GLU cc_start: 0.6975 (pt0) cc_final: 0.6253 (mt-10) REVERT: B 86 ARG cc_start: 0.5884 (mmt90) cc_final: 0.4806 (mmm160) REVERT: B 116 GLU cc_start: 0.5772 (pt0) cc_final: 0.5474 (pt0) REVERT: B 157 LEU cc_start: 0.6408 (OUTLIER) cc_final: 0.5960 (tt) REVERT: B 180 GLU cc_start: 0.6521 (mm-30) cc_final: 0.6061 (mt-10) REVERT: B 221 ARG cc_start: 0.5511 (ttp-170) cc_final: 0.4772 (tpp-160) REVERT: B 222 GLN cc_start: 0.6223 (tt0) cc_final: 0.5487 (mt0) REVERT: B 317 MET cc_start: 0.6959 (OUTLIER) cc_final: 0.4961 (tpt) REVERT: B 326 LEU cc_start: 0.6376 (OUTLIER) cc_final: 0.5897 (tp) REVERT: B 391 LYS cc_start: 0.5851 (OUTLIER) cc_final: 0.5179 (ttpt) REVERT: B 403 ILE cc_start: 0.6918 (OUTLIER) cc_final: 0.6514 (mm) REVERT: B 417 GLU cc_start: 0.5699 (tt0) cc_final: 0.5337 (mt-10) REVERT: B 420 GLU cc_start: 0.6143 (OUTLIER) cc_final: 0.4998 (mm-30) REVERT: B 425 MET cc_start: 0.7019 (mmt) cc_final: 0.6457 (mmp) REVERT: C 4 GLN cc_start: 0.4786 (mp10) cc_final: 0.3936 (mt0) REVERT: C 6 GLU cc_start: 0.5157 (OUTLIER) cc_final: 0.4916 (mm-30) REVERT: D 4 GLN cc_start: 0.4873 (mm110) cc_final: 0.4119 (mt0) REVERT: E 48 LYS cc_start: 0.6254 (mtpt) cc_final: 0.5643 (mmpt) REVERT: E 57 GLU cc_start: 0.6675 (OUTLIER) cc_final: 0.6308 (mp0) REVERT: E 62 ILE cc_start: 0.6826 (OUTLIER) cc_final: 0.6281 (pt) REVERT: E 63 GLU cc_start: 0.6541 (pt0) cc_final: 0.5945 (mt-10) REVERT: E 67 MET cc_start: 0.7227 (mtp) cc_final: 0.6880 (mtt) REVERT: E 86 ARG cc_start: 0.5933 (mmt90) cc_final: 0.4862 (mmm160) REVERT: E 115 LYS cc_start: 0.6383 (tptp) cc_final: 0.4746 (mmtm) REVERT: E 116 GLU cc_start: 0.5676 (pt0) cc_final: 0.4796 (pt0) REVERT: E 180 GLU cc_start: 0.6364 (mm-30) cc_final: 0.5947 (mt-10) REVERT: E 221 ARG cc_start: 0.6197 (ttp-170) cc_final: 0.4988 (tpp-160) REVERT: E 312 SER cc_start: 0.7457 (p) cc_final: 0.7193 (p) REVERT: E 328 THR cc_start: 0.7473 (t) cc_final: 0.7205 (m) REVERT: E 357 LYS cc_start: 0.6526 (mtmp) cc_final: 0.6291 (mtpp) REVERT: E 358 ARG cc_start: 0.6384 (mtp180) cc_final: 0.5688 (mtm180) REVERT: E 403 ILE cc_start: 0.6942 (OUTLIER) cc_final: 0.6522 (mm) REVERT: E 424 ASP cc_start: 0.6830 (t70) cc_final: 0.6591 (t70) REVERT: F 5 ARG cc_start: 0.5950 (mtp-110) cc_final: 0.5381 (ttt90) REVERT: F 48 LYS cc_start: 0.5959 (mtpt) cc_final: 0.5427 (mmtm) REVERT: F 50 MET cc_start: 0.5080 (ttp) cc_final: 0.4789 (ttm) REVERT: F 57 GLU cc_start: 0.6250 (mt-10) cc_final: 0.5905 (mp0) REVERT: F 63 GLU cc_start: 0.6751 (pt0) cc_final: 0.6153 (mt-10) REVERT: F 86 ARG cc_start: 0.5980 (mmt90) cc_final: 0.4829 (mmm160) REVERT: F 93 ASP cc_start: 0.6060 (m-30) cc_final: 0.5834 (m-30) REVERT: F 96 LYS cc_start: 0.6623 (mttm) cc_final: 0.5657 (mmmt) REVERT: F 115 LYS cc_start: 0.5753 (tptp) cc_final: 0.4193 (mmtm) REVERT: F 125 MET cc_start: 0.6491 (ttt) cc_final: 0.6158 (ttt) REVERT: F 180 GLU cc_start: 0.6384 (mm-30) cc_final: 0.6025 (mt-10) REVERT: F 221 ARG cc_start: 0.5770 (ttp-170) cc_final: 0.4775 (tpp-160) REVERT: F 358 ARG cc_start: 0.6178 (mtp180) cc_final: 0.5567 (mtm180) REVERT: F 396 GLU cc_start: 0.6283 (mm-30) cc_final: 0.5937 (mm-30) REVERT: F 399 ARG cc_start: 0.5726 (mtm110) cc_final: 0.5462 (mtp-110) REVERT: F 417 GLU cc_start: 0.5559 (OUTLIER) cc_final: 0.5135 (tt0) REVERT: F 420 GLU cc_start: 0.6065 (OUTLIER) cc_final: 0.4923 (mm-30) REVERT: G 4 GLN cc_start: 0.4602 (mm110) cc_final: 0.3824 (mt0) REVERT: G 6 GLU cc_start: 0.5255 (tp30) cc_final: 0.4417 (mm-30) REVERT: H 4 GLN cc_start: 0.4884 (mp-120) cc_final: 0.3980 (mt0) REVERT: H 6 GLU cc_start: 0.5127 (tp30) cc_final: 0.4914 (mm-30) REVERT: I 4 GLN cc_start: 0.4883 (mp10) cc_final: 0.4035 (mt0) REVERT: J 5 ARG cc_start: 0.6162 (mtp-110) cc_final: 0.5552 (ttt90) REVERT: J 15 GLU cc_start: 0.6299 (mm-30) cc_final: 0.6024 (mm-30) REVERT: J 33 ASN cc_start: 0.6677 (OUTLIER) cc_final: 0.6329 (p0) REVERT: J 35 GLU cc_start: 0.5953 (mm-30) cc_final: 0.5752 (mp0) REVERT: J 36 ILE cc_start: 0.5485 (OUTLIER) cc_final: 0.5276 (tp) REVERT: J 48 LYS cc_start: 0.6184 (mtpt) cc_final: 0.5600 (mmtm) REVERT: J 50 MET cc_start: 0.5085 (OUTLIER) cc_final: 0.4772 (ttm) REVERT: J 63 GLU cc_start: 0.7002 (pt0) cc_final: 0.6292 (mt-10) REVERT: J 86 ARG cc_start: 0.5904 (mmt90) cc_final: 0.4826 (mmm160) REVERT: J 116 GLU cc_start: 0.5761 (pt0) cc_final: 0.5469 (pt0) REVERT: J 157 LEU cc_start: 0.6382 (OUTLIER) cc_final: 0.5946 (tt) REVERT: J 180 GLU cc_start: 0.6514 (mm-30) cc_final: 0.6047 (mt-10) REVERT: J 221 ARG cc_start: 0.5383 (ttp-170) cc_final: 0.4708 (tpp-160) REVERT: J 222 GLN cc_start: 0.6203 (tt0) cc_final: 0.5502 (mt0) REVERT: J 317 MET cc_start: 0.6951 (OUTLIER) cc_final: 0.4956 (tpt) REVERT: J 326 LEU cc_start: 0.6350 (OUTLIER) cc_final: 0.5868 (tp) REVERT: J 391 LYS cc_start: 0.5844 (OUTLIER) cc_final: 0.5172 (ttpt) REVERT: J 403 ILE cc_start: 0.6916 (OUTLIER) cc_final: 0.6513 (mm) REVERT: J 417 GLU cc_start: 0.5699 (tt0) cc_final: 0.5338 (mt-10) REVERT: J 420 GLU cc_start: 0.6144 (OUTLIER) cc_final: 0.4999 (mm-30) REVERT: J 425 MET cc_start: 0.7003 (mmt) cc_final: 0.6439 (mmp) REVERT: K 35 GLU cc_start: 0.6618 (OUTLIER) cc_final: 0.5953 (mt-10) REVERT: K 48 LYS cc_start: 0.6226 (mtpt) cc_final: 0.5645 (mmpt) REVERT: K 57 GLU cc_start: 0.6503 (mt-10) cc_final: 0.6115 (mp0) REVERT: K 62 ILE cc_start: 0.6822 (OUTLIER) cc_final: 0.6277 (pt) REVERT: K 63 GLU cc_start: 0.6541 (pt0) cc_final: 0.5939 (mt-10) REVERT: K 67 MET cc_start: 0.7217 (mtp) cc_final: 0.6887 (mtt) REVERT: K 86 ARG cc_start: 0.5958 (mmt90) cc_final: 0.4871 (mmm160) REVERT: K 96 LYS cc_start: 0.7202 (OUTLIER) cc_final: 0.6080 (mmmt) REVERT: K 115 LYS cc_start: 0.6339 (tptp) cc_final: 0.4757 (mmtm) REVERT: K 116 GLU cc_start: 0.5679 (pt0) cc_final: 0.4802 (pt0) REVERT: K 180 GLU cc_start: 0.6314 (mm-30) cc_final: 0.5900 (mt-10) REVERT: K 221 ARG cc_start: 0.5784 (tpt-90) cc_final: 0.4752 (tpp-160) REVERT: K 312 SER cc_start: 0.7453 (p) cc_final: 0.7197 (p) REVERT: K 317 MET cc_start: 0.7028 (OUTLIER) cc_final: 0.5243 (tpt) REVERT: K 328 THR cc_start: 0.7461 (t) cc_final: 0.7195 (m) REVERT: K 357 LYS cc_start: 0.6538 (mtmp) cc_final: 0.6300 (mtpp) REVERT: K 358 ARG cc_start: 0.6424 (mtp180) cc_final: 0.5666 (mtm180) REVERT: K 373 MET cc_start: 0.6513 (OUTLIER) cc_final: 0.5877 (ptm) REVERT: K 403 ILE cc_start: 0.6919 (OUTLIER) cc_final: 0.6482 (mm) REVERT: K 425 MET cc_start: 0.6969 (mmt) cc_final: 0.6605 (mmm) REVERT: L 5 ARG cc_start: 0.5979 (mtp-110) cc_final: 0.5401 (ttt90) REVERT: L 48 LYS cc_start: 0.5959 (mtpt) cc_final: 0.5427 (mmtm) REVERT: L 50 MET cc_start: 0.5133 (ttp) cc_final: 0.4842 (ttm) REVERT: L 57 GLU cc_start: 0.6353 (mt-10) cc_final: 0.5942 (mp0) REVERT: L 63 GLU cc_start: 0.6768 (pt0) cc_final: 0.6177 (mt-10) REVERT: L 86 ARG cc_start: 0.5983 (mmt90) cc_final: 0.4831 (mmm160) REVERT: L 93 ASP cc_start: 0.6122 (m-30) cc_final: 0.5902 (m-30) REVERT: L 96 LYS cc_start: 0.6643 (mttm) cc_final: 0.5678 (mmmt) REVERT: L 115 LYS cc_start: 0.5749 (tptp) cc_final: 0.4188 (mmtm) REVERT: L 125 MET cc_start: 0.6501 (ttt) cc_final: 0.6175 (ttt) REVERT: L 180 GLU cc_start: 0.6293 (mm-30) cc_final: 0.5947 (mt-10) REVERT: L 221 ARG cc_start: 0.5770 (ttp-170) cc_final: 0.4855 (tpp-160) REVERT: L 350 ARG cc_start: 0.6797 (OUTLIER) cc_final: 0.6168 (tpt90) REVERT: L 358 ARG cc_start: 0.6174 (mtp180) cc_final: 0.5519 (mtm180) REVERT: L 396 GLU cc_start: 0.6225 (mm-30) cc_final: 0.5883 (mm-30) REVERT: L 399 ARG cc_start: 0.5711 (mtm110) cc_final: 0.5442 (mtp-110) REVERT: L 417 GLU cc_start: 0.5560 (OUTLIER) cc_final: 0.5126 (tt0) REVERT: L 420 GLU cc_start: 0.6170 (OUTLIER) cc_final: 0.5004 (mm-30) REVERT: M 4 GLN cc_start: 0.4882 (mp10) cc_final: 0.4029 (mt0) REVERT: M 6 GLU cc_start: 0.5195 (tp30) cc_final: 0.4888 (mm-30) REVERT: N 4 GLN cc_start: 0.4794 (mp10) cc_final: 0.3964 (mt0) REVERT: O 4 GLN cc_start: 0.4781 (mp10) cc_final: 0.3934 (mt0) REVERT: P 4 GLN cc_start: 0.4891 (mm110) cc_final: 0.4109 (mt0) REVERT: Q 48 LYS cc_start: 0.6200 (mtpt) cc_final: 0.5629 (mmtm) REVERT: Q 57 GLU cc_start: 0.6526 (mt-10) cc_final: 0.6136 (mp0) REVERT: Q 62 ILE cc_start: 0.6838 (OUTLIER) cc_final: 0.6288 (pt) REVERT: Q 63 GLU cc_start: 0.6544 (pt0) cc_final: 0.5936 (mt-10) REVERT: Q 67 MET cc_start: 0.7192 (mtp) cc_final: 0.6772 (mtt) REVERT: Q 86 ARG cc_start: 0.5929 (mmt90) cc_final: 0.4858 (mmm160) REVERT: Q 115 LYS cc_start: 0.6394 (tptp) cc_final: 0.4738 (mmtm) REVERT: Q 116 GLU cc_start: 0.5674 (pt0) cc_final: 0.4825 (pt0) REVERT: Q 180 GLU cc_start: 0.6360 (mm-30) cc_final: 0.5950 (mt-10) REVERT: Q 221 ARG cc_start: 0.6352 (ttp-170) cc_final: 0.5041 (tpp-160) REVERT: Q 312 SER cc_start: 0.7457 (p) cc_final: 0.7194 (p) REVERT: Q 328 THR cc_start: 0.7430 (t) cc_final: 0.7177 (m) REVERT: Q 357 LYS cc_start: 0.6599 (mtmp) cc_final: 0.6346 (mtpp) REVERT: Q 358 ARG cc_start: 0.6387 (mtp180) cc_final: 0.5817 (mtm180) REVERT: Q 403 ILE cc_start: 0.6930 (OUTLIER) cc_final: 0.6512 (mm) REVERT: Q 424 ASP cc_start: 0.6855 (t70) cc_final: 0.6621 (t70) REVERT: R 5 ARG cc_start: 0.5923 (mtp-110) cc_final: 0.5343 (ttt90) REVERT: R 48 LYS cc_start: 0.5959 (mtpt) cc_final: 0.5426 (mmtm) REVERT: R 50 MET cc_start: 0.5081 (ttp) cc_final: 0.4791 (ttm) REVERT: R 57 GLU cc_start: 0.6264 (mt-10) cc_final: 0.5923 (mp0) REVERT: R 63 GLU cc_start: 0.6745 (pt0) cc_final: 0.6149 (mt-10) REVERT: R 86 ARG cc_start: 0.5990 (mmt90) cc_final: 0.4845 (mmm160) REVERT: R 93 ASP cc_start: 0.6118 (m-30) cc_final: 0.5900 (m-30) REVERT: R 96 LYS cc_start: 0.6588 (mttm) cc_final: 0.5609 (mmmt) REVERT: R 115 LYS cc_start: 0.5741 (tptp) cc_final: 0.4180 (mmtm) REVERT: R 125 MET cc_start: 0.6510 (ttt) cc_final: 0.6093 (ttt) REVERT: R 180 GLU cc_start: 0.6464 (mm-30) cc_final: 0.6088 (mt-10) REVERT: R 221 ARG cc_start: 0.5784 (ttp-170) cc_final: 0.4872 (tpp-160) REVERT: R 317 MET cc_start: 0.7013 (OUTLIER) cc_final: 0.6694 (tpp) REVERT: R 350 ARG cc_start: 0.6794 (OUTLIER) cc_final: 0.6158 (tpt90) REVERT: R 358 ARG cc_start: 0.6147 (mtp180) cc_final: 0.5488 (mtm180) REVERT: R 391 LYS cc_start: 0.5843 (tptp) cc_final: 0.5301 (ttmt) REVERT: R 396 GLU cc_start: 0.6208 (mm-30) cc_final: 0.5863 (mm-30) REVERT: R 399 ARG cc_start: 0.5728 (mtm110) cc_final: 0.5462 (mtp-110) REVERT: R 417 GLU cc_start: 0.5556 (OUTLIER) cc_final: 0.5132 (tt0) REVERT: R 420 GLU cc_start: 0.6174 (OUTLIER) cc_final: 0.5014 (mm-30) REVERT: S 5 ARG cc_start: 0.6203 (mtp-110) cc_final: 0.5578 (ttt180) REVERT: S 15 GLU cc_start: 0.6186 (OUTLIER) cc_final: 0.5856 (tt0) REVERT: S 33 ASN cc_start: 0.6705 (OUTLIER) cc_final: 0.6347 (p0) REVERT: S 35 GLU cc_start: 0.5957 (mm-30) cc_final: 0.5727 (mp0) REVERT: S 36 ILE cc_start: 0.5497 (OUTLIER) cc_final: 0.5287 (tp) REVERT: S 48 LYS cc_start: 0.6220 (mtpt) cc_final: 0.5647 (mmtm) REVERT: S 50 MET cc_start: 0.5202 (ttp) cc_final: 0.4904 (ttm) REVERT: S 86 ARG cc_start: 0.5903 (mmt90) cc_final: 0.4834 (mmm160) REVERT: S 116 GLU cc_start: 0.5780 (pt0) cc_final: 0.5482 (pt0) REVERT: S 126 ASN cc_start: 0.7299 (t0) cc_final: 0.7096 (t0) REVERT: S 157 LEU cc_start: 0.6352 (OUTLIER) cc_final: 0.5930 (tt) REVERT: S 180 GLU cc_start: 0.6514 (mm-30) cc_final: 0.6057 (mt-10) REVERT: S 221 ARG cc_start: 0.5495 (ttp-170) cc_final: 0.4778 (tpp-160) REVERT: S 273 MET cc_start: 0.7047 (mtp) cc_final: 0.6643 (mtp) REVERT: S 317 MET cc_start: 0.6961 (OUTLIER) cc_final: 0.6661 (tpp) REVERT: S 326 LEU cc_start: 0.6305 (OUTLIER) cc_final: 0.5929 (tp) REVERT: S 358 ARG cc_start: 0.6484 (OUTLIER) cc_final: 0.5734 (mtm-85) REVERT: S 403 ILE cc_start: 0.6913 (OUTLIER) cc_final: 0.6524 (mm) REVERT: S 417 GLU cc_start: 0.5886 (tt0) cc_final: 0.5435 (mt-10) REVERT: S 420 GLU cc_start: 0.5840 (OUTLIER) cc_final: 0.5450 (tp30) REVERT: S 425 MET cc_start: 0.6997 (mmt) cc_final: 0.6438 (mmp) REVERT: T 36 ILE cc_start: 0.5737 (OUTLIER) cc_final: 0.5374 (pt) REVERT: T 48 LYS cc_start: 0.6002 (mtpt) cc_final: 0.5462 (mmtm) REVERT: T 50 MET cc_start: 0.5116 (ttp) cc_final: 0.4828 (ttm) REVERT: T 57 GLU cc_start: 0.6389 (mt-10) cc_final: 0.5935 (mp0) REVERT: T 63 GLU cc_start: 0.6669 (pt0) cc_final: 0.6064 (mt-10) REVERT: T 86 ARG cc_start: 0.5992 (mmt90) cc_final: 0.4845 (mmm160) REVERT: T 93 ASP cc_start: 0.6121 (m-30) cc_final: 0.5902 (m-30) REVERT: T 96 LYS cc_start: 0.6644 (mttm) cc_final: 0.5680 (mmmt) REVERT: T 115 LYS cc_start: 0.5769 (tptp) cc_final: 0.4206 (mmtm) REVERT: T 125 MET cc_start: 0.6562 (ttt) cc_final: 0.6235 (ttt) REVERT: T 180 GLU cc_start: 0.6462 (mm-30) cc_final: 0.6079 (mt-10) REVERT: T 221 ARG cc_start: 0.5766 (ttp-170) cc_final: 0.4771 (tpp-160) REVERT: T 317 MET cc_start: 0.7019 (OUTLIER) cc_final: 0.6701 (tpp) REVERT: T 350 ARG cc_start: 0.6810 (OUTLIER) cc_final: 0.6180 (tpt90) REVERT: T 358 ARG cc_start: 0.6178 (mtp180) cc_final: 0.5522 (mtm180) REVERT: T 396 GLU cc_start: 0.6242 (mm-30) cc_final: 0.5911 (mm-30) REVERT: T 399 ARG cc_start: 0.5723 (mtm110) cc_final: 0.5469 (mtp-110) REVERT: T 417 GLU cc_start: 0.5566 (OUTLIER) cc_final: 0.5132 (tt0) REVERT: T 420 GLU cc_start: 0.6170 (OUTLIER) cc_final: 0.5004 (mm-30) REVERT: U 4 GLN cc_start: 0.4523 (mm-40) cc_final: 0.3692 (mt0) REVERT: U 6 GLU cc_start: 0.5228 (tp30) cc_final: 0.4385 (mm-30) REVERT: V 4 GLN cc_start: 0.4945 (mp-120) cc_final: 0.4005 (mt0) REVERT: V 6 GLU cc_start: 0.5118 (tp30) cc_final: 0.4872 (mm-30) REVERT: W 5 ARG cc_start: 0.6172 (mtp-110) cc_final: 0.5509 (ttt180) REVERT: W 15 GLU cc_start: 0.6274 (mm-30) cc_final: 0.5998 (mm-30) REVERT: W 33 ASN cc_start: 0.6674 (OUTLIER) cc_final: 0.6297 (p0) REVERT: W 35 GLU cc_start: 0.5952 (mm-30) cc_final: 0.5725 (mp0) REVERT: W 36 ILE cc_start: 0.5469 (OUTLIER) cc_final: 0.5263 (tp) REVERT: W 48 LYS cc_start: 0.6221 (mtpt) cc_final: 0.5632 (mmtm) REVERT: W 50 MET cc_start: 0.5152 (OUTLIER) cc_final: 0.4844 (ttm) REVERT: W 62 ILE cc_start: 0.6749 (OUTLIER) cc_final: 0.6114 (pt) REVERT: W 63 GLU cc_start: 0.6834 (pt0) cc_final: 0.6143 (mt-10) REVERT: W 86 ARG cc_start: 0.5899 (mmt90) cc_final: 0.4821 (mmm160) REVERT: W 116 GLU cc_start: 0.5749 (pt0) cc_final: 0.5458 (pt0) REVERT: W 157 LEU cc_start: 0.6394 (OUTLIER) cc_final: 0.5924 (tt) REVERT: W 180 GLU cc_start: 0.6522 (mm-30) cc_final: 0.6059 (mt-10) REVERT: W 221 ARG cc_start: 0.5398 (ttp-170) cc_final: 0.4731 (tpp-160) REVERT: W 222 GLN cc_start: 0.6229 (tt0) cc_final: 0.5531 (mt0) REVERT: W 403 ILE cc_start: 0.6907 (OUTLIER) cc_final: 0.6505 (mm) REVERT: W 417 GLU cc_start: 0.5763 (tt0) cc_final: 0.5397 (mt-10) REVERT: W 420 GLU cc_start: 0.6015 (OUTLIER) cc_final: 0.4902 (mm-30) REVERT: W 425 MET cc_start: 0.7010 (mmt) cc_final: 0.6447 (mmp) REVERT: X 48 LYS cc_start: 0.6380 (mtpt) cc_final: 0.5773 (mmpt) REVERT: X 57 GLU cc_start: 0.6500 (mt-10) cc_final: 0.6119 (mp0) REVERT: X 62 ILE cc_start: 0.6872 (OUTLIER) cc_final: 0.6346 (pt) REVERT: X 67 MET cc_start: 0.7176 (mtp) cc_final: 0.6830 (mtt) REVERT: X 86 ARG cc_start: 0.5938 (mmt90) cc_final: 0.4871 (mmm160) REVERT: X 115 LYS cc_start: 0.6148 (tptp) cc_final: 0.4589 (mmtm) REVERT: X 116 GLU cc_start: 0.5852 (pt0) cc_final: 0.5492 (pt0) REVERT: X 180 GLU cc_start: 0.6368 (mm-30) cc_final: 0.5929 (mt-10) REVERT: X 221 ARG cc_start: 0.6145 (ttp-170) cc_final: 0.4921 (tpp-160) REVERT: X 312 SER cc_start: 0.7472 (p) cc_final: 0.7209 (p) REVERT: X 317 MET cc_start: 0.7016 (OUTLIER) cc_final: 0.5222 (tpt) REVERT: X 358 ARG cc_start: 0.6444 (mtp180) cc_final: 0.5699 (mtm180) REVERT: X 403 ILE cc_start: 0.7011 (tt) cc_final: 0.6445 (mm) outliers start: 135 outliers final: 57 residues processed: 845 average time/residue: 1.9044 time to fit residues: 1906.1905 Evaluate side-chains 886 residues out of total 4668 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 119 poor density : 767 time to evaluate : 4.889 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 2 SER Chi-restraints excluded: chain B residue 33 ASN Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 138 THR Chi-restraints excluded: chain B residue 157 LEU Chi-restraints excluded: chain B residue 317 MET Chi-restraints excluded: chain B residue 326 LEU Chi-restraints excluded: chain B residue 391 LYS Chi-restraints excluded: chain B residue 395 SER Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain C residue 6 GLU Chi-restraints excluded: chain E residue 57 GLU Chi-restraints excluded: chain E residue 62 ILE Chi-restraints excluded: chain E residue 138 THR Chi-restraints excluded: chain E residue 237 VAL Chi-restraints excluded: chain E residue 398 ILE Chi-restraints excluded: chain E residue 403 ILE Chi-restraints excluded: chain F residue 2 SER Chi-restraints excluded: chain F residue 138 THR Chi-restraints excluded: chain F residue 203 VAL Chi-restraints excluded: chain F residue 237 VAL Chi-restraints excluded: chain F residue 312 SER Chi-restraints excluded: chain F residue 317 MET Chi-restraints excluded: chain F residue 369 ASN Chi-restraints excluded: chain F residue 395 SER Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 417 GLU Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain G residue 3 ILE Chi-restraints excluded: chain J residue 33 ASN Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 138 THR Chi-restraints excluded: chain J residue 157 LEU Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 326 LEU Chi-restraints excluded: chain J residue 373 MET Chi-restraints excluded: chain J residue 391 LYS Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 35 GLU Chi-restraints excluded: chain K residue 62 ILE Chi-restraints excluded: chain K residue 96 LYS Chi-restraints excluded: chain K residue 138 THR Chi-restraints excluded: chain K residue 237 VAL Chi-restraints excluded: chain K residue 317 MET Chi-restraints excluded: chain K residue 373 MET Chi-restraints excluded: chain K residue 398 ILE Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain L residue 2 SER Chi-restraints excluded: chain L residue 138 THR Chi-restraints excluded: chain L residue 203 VAL Chi-restraints excluded: chain L residue 237 VAL Chi-restraints excluded: chain L residue 312 SER Chi-restraints excluded: chain L residue 350 ARG Chi-restraints excluded: chain L residue 395 SER Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 417 GLU Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain O residue 3 ILE Chi-restraints excluded: chain Q residue 62 ILE Chi-restraints excluded: chain Q residue 138 THR Chi-restraints excluded: chain Q residue 237 VAL Chi-restraints excluded: chain Q residue 398 ILE Chi-restraints excluded: chain Q residue 403 ILE Chi-restraints excluded: chain R residue 2 SER Chi-restraints excluded: chain R residue 203 VAL Chi-restraints excluded: chain R residue 237 VAL Chi-restraints excluded: chain R residue 317 MET Chi-restraints excluded: chain R residue 350 ARG Chi-restraints excluded: chain R residue 395 SER Chi-restraints excluded: chain R residue 403 ILE Chi-restraints excluded: chain R residue 417 GLU Chi-restraints excluded: chain R residue 420 GLU Chi-restraints excluded: chain S residue 2 SER Chi-restraints excluded: chain S residue 15 GLU Chi-restraints excluded: chain S residue 33 ASN Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 138 THR Chi-restraints excluded: chain S residue 157 LEU Chi-restraints excluded: chain S residue 179 PHE Chi-restraints excluded: chain S residue 317 MET Chi-restraints excluded: chain S residue 326 LEU Chi-restraints excluded: chain S residue 358 ARG Chi-restraints excluded: chain S residue 395 SER Chi-restraints excluded: chain S residue 398 ILE Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain T residue 2 SER Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 203 VAL Chi-restraints excluded: chain T residue 237 VAL Chi-restraints excluded: chain T residue 312 SER Chi-restraints excluded: chain T residue 317 MET Chi-restraints excluded: chain T residue 350 ARG Chi-restraints excluded: chain T residue 395 SER Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 417 GLU Chi-restraints excluded: chain T residue 420 GLU Chi-restraints excluded: chain W residue 2 SER Chi-restraints excluded: chain W residue 33 ASN Chi-restraints excluded: chain W residue 36 ILE Chi-restraints excluded: chain W residue 50 MET Chi-restraints excluded: chain W residue 62 ILE Chi-restraints excluded: chain W residue 138 THR Chi-restraints excluded: chain W residue 157 LEU Chi-restraints excluded: chain W residue 237 VAL Chi-restraints excluded: chain W residue 373 MET Chi-restraints excluded: chain W residue 395 SER Chi-restraints excluded: chain W residue 403 ILE Chi-restraints excluded: chain W residue 420 GLU Chi-restraints excluded: chain X residue 62 ILE Chi-restraints excluded: chain X residue 138 THR Chi-restraints excluded: chain X residue 317 MET Chi-restraints excluded: chain X residue 373 MET Chi-restraints excluded: chain X residue 398 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 540 random chunks: chunk 340 optimal weight: 10.0000 chunk 456 optimal weight: 0.0070 chunk 131 optimal weight: 8.9990 chunk 395 optimal weight: 0.1980 chunk 63 optimal weight: 5.9990 chunk 119 optimal weight: 2.9990 chunk 429 optimal weight: 1.9990 chunk 179 optimal weight: 1.9990 chunk 440 optimal weight: 0.9990 chunk 54 optimal weight: 0.9990 chunk 79 optimal weight: 2.9990 overall best weight: 0.8404 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 165 ASN E 33 ASN F 33 ASN F 313 ASN ** J 222 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 33 ASN L 33 ASN Q 33 ASN ** Q 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 33 ASN R 126 ASN T 33 ASN T 126 ASN T 313 ASN X 33 ASN X 165 ASN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.4048 r_free = 0.4048 target = 0.187826 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.3864 r_free = 0.3864 target = 0.170972 restraints weight = 34552.508| |-----------------------------------------------------------------------------| r_work (start): 0.3863 rms_B_bonded: 0.79 r_work: 0.3783 rms_B_bonded: 1.23 restraints_weight: 0.5000 r_work: 0.3697 rms_B_bonded: 2.11 restraints_weight: 0.2500 r_work (final): 0.3697 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3694 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3694 r_free = 0.3694 target_work(ls_wunit_k1) = 0.155 | | occupancies: max = 1.00 min = 0.97 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3694 r_free = 0.3694 target_work(ls_wunit_k1) = 0.155 | | occupancies: max = 1.00 min = 0.73 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3694 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8030 moved from start: 0.2413 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 43464 Z= 0.123 Angle : 0.431 3.953 58968 Z= 0.228 Chirality : 0.038 0.133 6456 Planarity : 0.003 0.040 7716 Dihedral : 4.969 58.372 5998 Min Nonbonded Distance : 1.898 Molprobity Statistics. All-atom Clashscore : 19.57 Ramachandran Plot: Outliers : 0.00 % Allowed : 3.90 % Favored : 96.10 % Rotamer: Outliers : 3.07 % Allowed : 17.83 % Favored : 79.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.80 (0.12), residues: 5364 helix: 1.96 (0.11), residues: 2172 sheet: -1.19 (0.16), residues: 900 loop : -0.03 (0.13), residues: 2292 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP S 423 HIS 0.004 0.001 HIS J 193 PHE 0.009 0.001 PHE W 179 TYR 0.020 0.001 TYR T 294 ARG 0.002 0.000 ARG T 5 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 25767.33 seconds wall clock time: 451 minutes 9.71 seconds (27069.71 seconds total)