Starting phenix.real_space_refine on Tue Sep 24 04:49:57 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfb_25868/09_2024/7tfb_25868.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfb_25868/09_2024/7tfb_25868.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=2.28 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfb_25868/09_2024/7tfb_25868.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfb_25868/09_2024/7tfb_25868.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfb_25868/09_2024/7tfb_25868.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/7tfb_25868/09_2024/7tfb_25868.cif" } resolution = 2.28 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= 0.064 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 28 5.21 5 S 252 5.16 5 C 31542 2.51 5 N 8498 2.21 5 O 9170 1.98 5 H 140 0.53 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 2 residue(s): 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 49630 Number of models: 1 Model: "" Number of chains: 42 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: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 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: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 Chain: "E" 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: "F" Number of atoms: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 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: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 Chain: "K" Number of atoms: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 Chain: "L" Number of atoms: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 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: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 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: 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: "R" 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: "S" Number of atoms: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 Chain: "T" Number of atoms: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 Chain: "U" Number of atoms: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 Chain: "V" Number of atoms: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 Chain: "W" 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: "X" 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: "Y" Number of atoms: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 Chain: "Z" Number of atoms: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 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: 3441 Number of conformers: 1 Conformer: "" Number of residues, atoms: 441, 3441 Classifications: {'peptide': 441} Modifications used: {'COO': 1} Incomplete info: {'truncation_to_alanine': 25} Link IDs: {'PTRANS': 25, 'TRANS': 415} Unresolved non-hydrogen bonds: 88 Unresolved non-hydrogen angles: 110 Unresolved non-hydrogen dihedrals: 66 Unresolved non-hydrogen chiralities: 3 Planarities with less than four sites: {'GLU:plan': 13, 'ASN:plan1': 1, 'ARG:plan': 1, 'ASP:plan': 4} Unresolved non-hydrogen planarities: 72 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: "D" 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: "N" 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: "U" 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: "V" 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: "Y" 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: "Z" 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: "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} Residues with excluded nonbonded symmetry interactions: 14 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 D 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU D 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 N 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU N 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 U 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU U 248 " occ=0.97 residue: pdb=" N LEU V 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU V 248 " occ=0.97 residue: pdb=" N LEU Y 248 " occ=0.97 ... (6 atoms not shown) pdb=" CD2 LEU Y 248 " occ=0.97 ... (remaining 2 not shown) Time building chain proxies: 23.72, per 1000 atoms: 0.48 Number of scatterers: 49630 At special positions: 0 Unit cell: (171.6, 168.96, 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 252 16.00 Mg 28 11.99 O 9170 8.00 N 8498 7.00 C 31542 6.00 H 140 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 - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 9.68 Conformation dependent library (CDL) restraints added in 5.1 seconds 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 11900 Finding SS restraints... Secondary structure from input PDB file: 251 helices and 30 sheets defined 43.6% alpha, 13.8% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 4.05 Creating SS restraints... Processing helix chain 'A' and resid 5 through 10 removed outlier: 4.125A pdb=" N ARG A 9 " --> pdb=" O GLU A 6 " (cutoff:3.500A) Processing helix chain 'B' and resid 4 through 15 Processing helix chain 'B' and resid 40 through 46 Processing helix chain 'B' and resid 53 through 61 removed outlier: 6.494A pdb=" N TYR B 59 " --> pdb=" O ILE B 56 " (cutoff:3.500A) removed outlier: 3.808A pdb=" N VAL B 60 " --> pdb=" O GLU B 57 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N ARG B 61 " --> pdb=" O GLY B 58 " (cutoff:3.500A) Processing helix chain 'B' and resid 80 through 83 removed outlier: 3.914A pdb=" N THR B 83 " --> pdb=" O PRO B 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 80 through 83' Processing helix chain 'B' and resid 105 through 119 Processing helix chain 'B' and resid 167 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: 4.617A pdb=" N ALA B 285 " --> pdb=" O ARG B 281 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ILE B 286 " --> pdb=" O ALA B 282 " (cutoff:3.500A) Processing helix chain 'B' and resid 292 through 297 removed outlier: 3.645A pdb=" N ARG B 296 " --> pdb=" O ASN B 292 " (cutoff:3.500A) removed outlier: 3.623A 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: 3.714A 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 402 through 408 Processing helix chain 'B' and resid 408 through 428 removed outlier: 3.615A pdb=" N ALA B 413 " --> pdb=" O ASP B 409 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N TYR B 414 " --> pdb=" O HIS B 410 " (cutoff:3.500A) removed outlier: 3.669A 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 5 through 10 removed outlier: 3.555A pdb=" N SER C 8 " --> pdb=" O GLY C 5 " (cutoff:3.500A) removed outlier: 4.146A pdb=" N ARG C 9 " --> pdb=" O GLU C 6 " (cutoff:3.500A) Processing helix chain 'D' and resid 4 through 16 Processing helix chain 'D' and resid 40 through 46 Processing helix chain 'D' and resid 53 through 61 removed outlier: 6.484A pdb=" N TYR D 59 " --> pdb=" O ILE D 56 " (cutoff:3.500A) removed outlier: 3.794A pdb=" N VAL D 60 " --> pdb=" O GLU D 57 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ARG D 61 " --> pdb=" O GLY D 58 " (cutoff:3.500A) Processing helix chain 'D' and resid 80 through 83 removed outlier: 3.900A pdb=" N THR D 83 " --> pdb=" O PRO D 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 80 through 83' Processing helix chain 'D' and resid 105 through 119 Processing helix chain 'D' and resid 167 through 177 Processing helix chain 'D' and resid 202 through 223 Processing helix chain 'D' and resid 266 through 279 Processing helix chain 'D' and resid 279 through 288 removed outlier: 4.562A pdb=" N ALA D 285 " --> pdb=" O ARG D 281 " (cutoff:3.500A) removed outlier: 4.895A pdb=" N ILE D 286 " --> pdb=" O ALA D 282 " (cutoff:3.500A) Processing helix chain 'D' and resid 292 through 297 removed outlier: 3.685A pdb=" N ARG D 296 " --> pdb=" O ASN D 292 " (cutoff:3.500A) removed outlier: 3.647A pdb=" N LEU D 297 " --> pdb=" O SER D 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 292 through 297' Processing helix chain 'D' and resid 324 through 328 removed outlier: 3.745A pdb=" N THR D 328 " --> pdb=" O GLY D 325 " (cutoff:3.500A) Processing helix chain 'D' and resid 340 through 358 Processing helix chain 'D' and resid 374 through 381 Processing helix chain 'D' and resid 389 through 400 Processing helix chain 'D' and resid 402 through 408 Processing helix chain 'D' and resid 408 through 428 removed outlier: 3.661A pdb=" N ALA D 413 " --> pdb=" O ASP D 409 " (cutoff:3.500A) removed outlier: 3.564A pdb=" N TYR D 414 " --> pdb=" O HIS D 410 " (cutoff:3.500A) removed outlier: 3.648A pdb=" N THR D 428 " --> pdb=" O ASP D 424 " (cutoff:3.500A) Processing helix chain 'D' and resid 431 through 438 Processing helix chain 'E' and resid 5 through 10 removed outlier: 3.523A pdb=" N SER E 8 " --> pdb=" O GLY E 5 " (cutoff:3.500A) removed outlier: 4.172A pdb=" N ARG E 9 " --> pdb=" O GLU E 6 " (cutoff:3.500A) Processing helix chain 'F' and resid 4 through 15 Processing helix chain 'F' and resid 40 through 46 Processing helix chain 'F' and resid 53 through 61 removed outlier: 6.526A pdb=" N TYR F 59 " --> pdb=" O ILE F 56 " (cutoff:3.500A) removed outlier: 3.846A pdb=" N VAL F 60 " --> pdb=" O GLU F 57 " (cutoff:3.500A) removed outlier: 3.811A pdb=" N ARG F 61 " --> pdb=" O GLY F 58 " (cutoff:3.500A) Processing helix chain 'F' and resid 80 through 83 removed outlier: 3.953A pdb=" N THR F 83 " --> pdb=" O PRO F 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 80 through 83' Processing helix chain 'F' and resid 105 through 119 Processing helix chain 'F' and resid 167 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: 4.537A pdb=" N ALA F 285 " --> pdb=" O ARG F 281 " (cutoff:3.500A) removed outlier: 4.893A pdb=" N ILE F 286 " --> pdb=" O ALA F 282 " (cutoff:3.500A) Processing helix chain 'F' and resid 292 through 297 removed outlier: 3.669A pdb=" N ARG F 296 " --> pdb=" O ASN F 292 " (cutoff:3.500A) removed outlier: 3.601A 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: 3.694A 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 402 through 408 Processing helix chain 'F' and resid 408 through 428 removed outlier: 3.583A pdb=" N ALA F 413 " --> pdb=" O ASP F 409 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR F 414 " --> pdb=" O HIS F 410 " (cutoff:3.500A) removed outlier: 3.678A 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 5 through 10 removed outlier: 3.559A pdb=" N SER G 8 " --> pdb=" O GLY G 5 " (cutoff:3.500A) removed outlier: 4.154A pdb=" N ARG G 9 " --> pdb=" O GLU G 6 " (cutoff:3.500A) Processing helix chain 'H' and resid 4 through 10 removed outlier: 4.267A pdb=" N ARG H 9 " --> pdb=" O GLU H 6 " (cutoff:3.500A) Processing helix chain 'I' and resid 5 through 10 removed outlier: 3.596A pdb=" N SER I 8 " --> pdb=" O GLY I 5 " (cutoff:3.500A) removed outlier: 4.173A pdb=" N ARG I 9 " --> pdb=" O GLU I 6 " (cutoff:3.500A) Processing helix chain 'J' and resid 4 through 15 Processing helix chain 'J' and resid 40 through 46 Processing helix chain 'J' and resid 53 through 61 removed outlier: 6.490A pdb=" N TYR J 59 " --> pdb=" O ILE J 56 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N VAL J 60 " --> pdb=" O GLU J 57 " (cutoff:3.500A) removed outlier: 3.818A pdb=" N ARG J 61 " --> pdb=" O GLY J 58 " (cutoff:3.500A) Processing helix chain 'J' and resid 80 through 83 removed outlier: 3.918A pdb=" N THR J 83 " --> pdb=" O PRO J 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 80 through 83' Processing helix chain 'J' and resid 105 through 119 Processing helix chain 'J' and resid 167 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: 4.616A pdb=" N ALA J 285 " --> pdb=" O ARG J 281 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ILE J 286 " --> pdb=" O ALA J 282 " (cutoff:3.500A) Processing helix chain 'J' and resid 292 through 297 removed outlier: 3.650A pdb=" N ARG J 296 " --> pdb=" O ASN J 292 " (cutoff:3.500A) removed outlier: 3.621A 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: 3.714A 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 402 through 408 Processing helix chain 'J' and resid 408 through 428 removed outlier: 3.611A pdb=" N ALA J 413 " --> pdb=" O ASP J 409 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N TYR J 414 " --> pdb=" O HIS J 410 " (cutoff:3.500A) removed outlier: 3.670A 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 15 Processing helix chain 'K' and resid 40 through 46 Processing helix chain 'K' and resid 53 through 61 removed outlier: 6.497A pdb=" N TYR K 59 " --> pdb=" O ILE K 56 " (cutoff:3.500A) removed outlier: 3.795A pdb=" N VAL K 60 " --> pdb=" O GLU K 57 " (cutoff:3.500A) removed outlier: 3.735A pdb=" N ARG K 61 " --> pdb=" O GLY K 58 " (cutoff:3.500A) Processing helix chain 'K' and resid 80 through 83 removed outlier: 4.022A pdb=" N THR K 83 " --> pdb=" O PRO K 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 80 through 83' Processing helix chain 'K' and resid 105 through 119 Processing helix chain 'K' and resid 167 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: 4.517A pdb=" N ALA K 285 " --> pdb=" O ARG K 281 " (cutoff:3.500A) removed outlier: 4.859A pdb=" N ILE K 286 " --> pdb=" O ALA K 282 " (cutoff:3.500A) Processing helix chain 'K' and resid 292 through 297 removed outlier: 3.624A pdb=" N ARG K 296 " --> pdb=" O ASN K 292 " (cutoff:3.500A) removed outlier: 3.542A 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: 3.586A pdb=" N THR K 328 " --> pdb=" O GLY K 325 " (cutoff:3.500A) Processing helix chain 'K' and resid 340 through 358 Processing helix chain 'K' and resid 374 through 381 Processing helix chain 'K' and resid 389 through 400 Processing helix chain 'K' and resid 402 through 408 Processing helix chain 'K' and resid 408 through 428 removed outlier: 3.555A pdb=" N ALA K 413 " --> pdb=" O ASP K 409 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR K 414 " --> pdb=" O HIS K 410 " (cutoff:3.500A) removed outlier: 3.666A 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 15 Processing helix chain 'L' and resid 40 through 46 Processing helix chain 'L' and resid 53 through 61 removed outlier: 6.485A pdb=" N TYR L 59 " --> pdb=" O ILE L 56 " (cutoff:3.500A) removed outlier: 3.773A pdb=" N VAL L 60 " --> pdb=" O GLU L 57 " (cutoff:3.500A) removed outlier: 3.716A pdb=" N ARG L 61 " --> pdb=" O GLY L 58 " (cutoff:3.500A) Processing helix chain 'L' and resid 80 through 83 removed outlier: 3.868A pdb=" N THR L 83 " --> pdb=" O PRO L 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 80 through 83' Processing helix chain 'L' and resid 105 through 119 Processing helix chain 'L' and resid 167 through 177 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: 4.522A pdb=" N ALA L 285 " --> pdb=" O ARG L 281 " (cutoff:3.500A) removed outlier: 4.864A pdb=" N ILE L 286 " --> pdb=" O ALA L 282 " (cutoff:3.500A) Processing helix chain 'L' and resid 292 through 297 removed outlier: 3.682A pdb=" N ARG L 296 " --> pdb=" O ASN L 292 " (cutoff:3.500A) removed outlier: 3.637A 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: 3.758A pdb=" N THR L 328 " --> pdb=" O GLY L 325 " (cutoff:3.500A) Processing helix chain 'L' and resid 340 through 358 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: 3.605A pdb=" N ALA L 413 " --> pdb=" O ASP L 409 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N TYR L 414 " --> pdb=" O HIS L 410 " (cutoff:3.500A) removed outlier: 3.647A 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 5 through 10 removed outlier: 3.526A pdb=" N SER M 8 " --> pdb=" O GLY M 5 " (cutoff:3.500A) removed outlier: 4.239A pdb=" N ARG M 9 " --> pdb=" O GLU M 6 " (cutoff:3.500A) Processing helix chain 'N' and resid 4 through 15 Processing helix chain 'N' and resid 40 through 46 Processing helix chain 'N' and resid 53 through 61 removed outlier: 6.526A pdb=" N TYR N 59 " --> pdb=" O ILE N 56 " (cutoff:3.500A) removed outlier: 3.845A pdb=" N VAL N 60 " --> pdb=" O GLU N 57 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N ARG N 61 " --> pdb=" O GLY N 58 " (cutoff:3.500A) Processing helix chain 'N' and resid 80 through 83 removed outlier: 3.971A pdb=" N THR N 83 " --> pdb=" O PRO N 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 80 through 83' Processing helix chain 'N' and resid 105 through 119 Processing helix chain 'N' and resid 165 through 178 Processing helix chain 'N' and resid 202 through 223 Processing helix chain 'N' and resid 266 through 279 Processing helix chain 'N' and resid 279 through 288 removed outlier: 4.535A pdb=" N ALA N 285 " --> pdb=" O ARG N 281 " (cutoff:3.500A) removed outlier: 4.892A pdb=" N ILE N 286 " --> pdb=" O ALA N 282 " (cutoff:3.500A) Processing helix chain 'N' and resid 292 through 297 removed outlier: 3.670A pdb=" N ARG N 296 " --> pdb=" O ASN N 292 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LEU N 297 " --> pdb=" O SER N 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 292 through 297' Processing helix chain 'N' and resid 324 through 328 removed outlier: 3.695A pdb=" N THR N 328 " --> pdb=" O GLY N 325 " (cutoff:3.500A) Processing helix chain 'N' and resid 340 through 359 Processing helix chain 'N' and resid 374 through 381 Processing helix chain 'N' and resid 389 through 400 Processing helix chain 'N' and resid 402 through 408 Processing helix chain 'N' and resid 408 through 428 removed outlier: 3.577A pdb=" N ALA N 413 " --> pdb=" O ASP N 409 " (cutoff:3.500A) removed outlier: 3.535A pdb=" N TYR N 414 " --> pdb=" O HIS N 410 " (cutoff:3.500A) removed outlier: 3.678A pdb=" N THR N 428 " --> pdb=" O ASP N 424 " (cutoff:3.500A) Processing helix chain 'N' and resid 431 through 438 Processing helix chain 'O' and resid 5 through 10 removed outlier: 3.522A pdb=" N SER O 8 " --> pdb=" O GLY O 5 " (cutoff:3.500A) removed outlier: 4.235A pdb=" N ARG O 9 " --> pdb=" O GLU O 6 " (cutoff:3.500A) Processing helix chain 'P' and resid 5 through 10 removed outlier: 3.555A pdb=" N SER P 8 " --> pdb=" O GLY P 5 " (cutoff:3.500A) removed outlier: 4.169A pdb=" N ARG P 9 " --> pdb=" O GLU P 6 " (cutoff:3.500A) Processing helix chain 'Q' and resid 4 through 10 removed outlier: 3.776A pdb=" N SER Q 8 " --> pdb=" O GLY Q 5 " (cutoff:3.500A) removed outlier: 4.170A pdb=" N ARG Q 9 " --> pdb=" O GLU Q 6 " (cutoff:3.500A) Processing helix chain 'R' and resid 6 through 10 removed outlier: 3.932A pdb=" N ARG R 9 " --> pdb=" O GLU R 6 " (cutoff:3.500A) Processing helix chain 'S' and resid 4 through 15 Processing helix chain 'S' and resid 40 through 46 Processing helix chain 'S' and resid 53 through 61 removed outlier: 6.497A pdb=" N TYR S 59 " --> pdb=" O ILE S 56 " (cutoff:3.500A) removed outlier: 3.798A pdb=" N VAL S 60 " --> pdb=" O GLU S 57 " (cutoff:3.500A) removed outlier: 3.746A pdb=" N ARG S 61 " --> pdb=" O GLY S 58 " (cutoff:3.500A) Processing helix chain 'S' and resid 80 through 83 removed outlier: 4.020A pdb=" N THR S 83 " --> pdb=" O PRO S 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 80 through 83' Processing helix chain 'S' and resid 105 through 119 Processing helix chain 'S' and resid 167 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: 4.532A pdb=" N ALA S 285 " --> pdb=" O ARG S 281 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N ILE S 286 " --> pdb=" O ALA S 282 " (cutoff:3.500A) Processing helix chain 'S' and resid 292 through 297 removed outlier: 3.623A pdb=" N ARG S 296 " --> pdb=" O ASN S 292 " (cutoff:3.500A) removed outlier: 3.537A 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: 3.664A pdb=" N THR S 328 " --> pdb=" O GLY S 325 " (cutoff:3.500A) Processing helix chain 'S' and resid 340 through 358 Processing helix chain 'S' and resid 374 through 381 Processing helix chain 'S' and resid 389 through 400 Processing helix chain 'S' and resid 402 through 408 Processing helix chain 'S' and resid 408 through 428 removed outlier: 3.551A pdb=" N ALA S 413 " --> pdb=" O ASP S 409 " (cutoff:3.500A) removed outlier: 3.525A pdb=" N TYR S 414 " --> pdb=" O HIS S 410 " (cutoff:3.500A) removed outlier: 3.665A 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 15 Processing helix chain 'T' and resid 40 through 46 Processing helix chain 'T' and resid 53 through 61 removed outlier: 6.495A pdb=" N TYR T 59 " --> pdb=" O ILE T 56 " (cutoff:3.500A) removed outlier: 3.793A pdb=" N VAL T 60 " --> pdb=" O GLU T 57 " (cutoff:3.500A) removed outlier: 3.714A pdb=" N ARG T 61 " --> pdb=" O GLY T 58 " (cutoff:3.500A) Processing helix chain 'T' and resid 80 through 83 removed outlier: 3.865A pdb=" N THR T 83 " --> pdb=" O PRO T 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 80 through 83' Processing helix chain 'T' and resid 105 through 119 Processing helix chain 'T' and resid 167 through 178 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: 4.588A pdb=" N ALA T 285 " --> pdb=" O ARG T 281 " (cutoff:3.500A) removed outlier: 4.912A pdb=" N ILE T 286 " --> pdb=" O ALA T 282 " (cutoff:3.500A) Processing helix chain 'T' and resid 292 through 297 removed outlier: 3.619A pdb=" N ARG T 296 " --> pdb=" O ASN T 292 " (cutoff:3.500A) removed outlier: 3.622A 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: 3.737A pdb=" N THR T 328 " --> pdb=" O GLY T 325 " (cutoff:3.500A) Processing helix chain 'T' and resid 340 through 358 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: 3.601A pdb=" N ALA T 413 " --> pdb=" O ASP T 409 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N TYR T 414 " --> pdb=" O HIS T 410 " (cutoff:3.500A) removed outlier: 3.660A 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 4 through 15 Processing helix chain 'U' and resid 40 through 46 Processing helix chain 'U' and resid 53 through 61 removed outlier: 6.509A pdb=" N TYR U 59 " --> pdb=" O ILE U 56 " (cutoff:3.500A) removed outlier: 3.820A pdb=" N VAL U 60 " --> pdb=" O GLU U 57 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N ARG U 61 " --> pdb=" O GLY U 58 " (cutoff:3.500A) Processing helix chain 'U' and resid 80 through 83 removed outlier: 3.870A pdb=" N THR U 83 " --> pdb=" O PRO U 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 80 through 83' Processing helix chain 'U' and resid 105 through 119 Processing helix chain 'U' and resid 167 through 177 Processing helix chain 'U' and resid 202 through 223 Processing helix chain 'U' and resid 266 through 279 Processing helix chain 'U' and resid 279 through 288 removed outlier: 4.528A pdb=" N ALA U 285 " --> pdb=" O ARG U 281 " (cutoff:3.500A) removed outlier: 4.890A pdb=" N ILE U 286 " --> pdb=" O ALA U 282 " (cutoff:3.500A) Processing helix chain 'U' and resid 292 through 297 removed outlier: 3.669A pdb=" N ARG U 296 " --> pdb=" O ASN U 292 " (cutoff:3.500A) removed outlier: 3.637A pdb=" N LEU U 297 " --> pdb=" O SER U 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 292 through 297' Processing helix chain 'U' and resid 324 through 328 removed outlier: 3.702A pdb=" N THR U 328 " --> pdb=" O GLY U 325 " (cutoff:3.500A) Processing helix chain 'U' and resid 340 through 358 Processing helix chain 'U' and resid 374 through 381 Processing helix chain 'U' and resid 389 through 400 Processing helix chain 'U' and resid 402 through 408 Processing helix chain 'U' and resid 408 through 428 removed outlier: 3.572A pdb=" N ALA U 413 " --> pdb=" O ASP U 409 " (cutoff:3.500A) removed outlier: 3.537A pdb=" N TYR U 414 " --> pdb=" O HIS U 410 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N THR U 428 " --> pdb=" O ASP U 424 " (cutoff:3.500A) Processing helix chain 'U' and resid 431 through 438 Processing helix chain 'V' and resid 4 through 15 Processing helix chain 'V' and resid 40 through 46 Processing helix chain 'V' and resid 53 through 61 removed outlier: 6.522A pdb=" N TYR V 59 " --> pdb=" O ILE V 56 " (cutoff:3.500A) removed outlier: 3.792A pdb=" N VAL V 60 " --> pdb=" O GLU V 57 " (cutoff:3.500A) removed outlier: 3.677A pdb=" N ARG V 61 " --> pdb=" O GLY V 58 " (cutoff:3.500A) Processing helix chain 'V' and resid 80 through 83 removed outlier: 4.031A pdb=" N THR V 83 " --> pdb=" O PRO V 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 80 through 83' Processing helix chain 'V' and resid 105 through 119 Processing helix chain 'V' and resid 167 through 178 Processing helix chain 'V' and resid 202 through 223 Processing helix chain 'V' and resid 266 through 279 Processing helix chain 'V' and resid 279 through 288 removed outlier: 4.472A pdb=" N ALA V 285 " --> pdb=" O ARG V 281 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N ILE V 286 " --> pdb=" O ALA V 282 " (cutoff:3.500A) Processing helix chain 'V' and resid 292 through 297 removed outlier: 3.675A pdb=" N ARG V 296 " --> pdb=" O ASN V 292 " (cutoff:3.500A) removed outlier: 3.610A pdb=" N LEU V 297 " --> pdb=" O SER V 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 292 through 297' Processing helix chain 'V' and resid 324 through 328 removed outlier: 3.686A pdb=" N THR V 328 " --> pdb=" O GLY V 325 " (cutoff:3.500A) Processing helix chain 'V' and resid 340 through 358 Processing helix chain 'V' and resid 374 through 381 Processing helix chain 'V' and resid 389 through 400 Processing helix chain 'V' and resid 402 through 408 Processing helix chain 'V' and resid 408 through 428 removed outlier: 3.652A pdb=" N ALA V 413 " --> pdb=" O ASP V 409 " (cutoff:3.500A) removed outlier: 3.566A pdb=" N TYR V 414 " --> pdb=" O HIS V 410 " (cutoff:3.500A) removed outlier: 3.642A pdb=" N THR V 428 " --> pdb=" O ASP V 424 " (cutoff:3.500A) Processing helix chain 'V' and resid 431 through 438 Processing helix chain 'W' and resid 5 through 10 removed outlier: 3.838A pdb=" N SER W 8 " --> pdb=" O GLY W 5 " (cutoff:3.500A) removed outlier: 3.909A pdb=" N ARG W 9 " --> pdb=" O GLU W 6 " (cutoff:3.500A) Processing helix chain 'X' and resid 5 through 10 removed outlier: 3.687A pdb=" N SER X 8 " --> pdb=" O GLY X 5 " (cutoff:3.500A) removed outlier: 4.143A pdb=" N ARG X 9 " --> pdb=" O GLU X 6 " (cutoff:3.500A) Processing helix chain 'Y' and resid 4 through 15 Processing helix chain 'Y' and resid 40 through 46 Processing helix chain 'Y' and resid 53 through 61 removed outlier: 6.509A pdb=" N TYR Y 59 " --> pdb=" O ILE Y 56 " (cutoff:3.500A) removed outlier: 3.810A pdb=" N VAL Y 60 " --> pdb=" O GLU Y 57 " (cutoff:3.500A) removed outlier: 3.733A pdb=" N ARG Y 61 " --> pdb=" O GLY Y 58 " (cutoff:3.500A) Processing helix chain 'Y' and resid 80 through 83 removed outlier: 4.032A pdb=" N THR Y 83 " --> pdb=" O PRO Y 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 80 through 83' Processing helix chain 'Y' and resid 105 through 119 Processing helix chain 'Y' and resid 167 through 178 Processing helix chain 'Y' and resid 202 through 223 Processing helix chain 'Y' and resid 266 through 279 Processing helix chain 'Y' and resid 279 through 288 removed outlier: 4.458A pdb=" N ALA Y 285 " --> pdb=" O ARG Y 281 " (cutoff:3.500A) removed outlier: 4.880A pdb=" N ILE Y 286 " --> pdb=" O ALA Y 282 " (cutoff:3.500A) Processing helix chain 'Y' and resid 292 through 297 removed outlier: 3.673A pdb=" N ARG Y 296 " --> pdb=" O ASN Y 292 " (cutoff:3.500A) removed outlier: 3.611A pdb=" N LEU Y 297 " --> pdb=" O SER Y 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 292 through 297' Processing helix chain 'Y' and resid 324 through 328 removed outlier: 3.682A pdb=" N THR Y 328 " --> pdb=" O GLY Y 325 " (cutoff:3.500A) Processing helix chain 'Y' and resid 340 through 358 Processing helix chain 'Y' and resid 374 through 381 Processing helix chain 'Y' and resid 389 through 400 Processing helix chain 'Y' and resid 402 through 408 Processing helix chain 'Y' and resid 408 through 428 removed outlier: 3.643A pdb=" N ALA Y 413 " --> pdb=" O ASP Y 409 " (cutoff:3.500A) removed outlier: 3.568A pdb=" N TYR Y 414 " --> pdb=" O HIS Y 410 " (cutoff:3.500A) removed outlier: 3.653A pdb=" N THR Y 428 " --> pdb=" O ASP Y 424 " (cutoff:3.500A) Processing helix chain 'Y' and resid 431 through 438 Processing helix chain 'Z' and resid 4 through 15 Processing helix chain 'Z' and resid 40 through 46 Processing helix chain 'Z' and resid 53 through 61 removed outlier: 6.498A pdb=" N TYR Z 59 " --> pdb=" O ILE Z 56 " (cutoff:3.500A) removed outlier: 3.809A pdb=" N VAL Z 60 " --> pdb=" O GLU Z 57 " (cutoff:3.500A) removed outlier: 3.710A pdb=" N ARG Z 61 " --> pdb=" O GLY Z 58 " (cutoff:3.500A) Processing helix chain 'Z' and resid 105 through 119 Processing helix chain 'Z' and resid 167 through 178 Processing helix chain 'Z' and resid 202 through 223 Processing helix chain 'Z' and resid 266 through 279 Processing helix chain 'Z' and resid 279 through 288 removed outlier: 4.571A pdb=" N ALA Z 285 " --> pdb=" O ARG Z 281 " (cutoff:3.500A) removed outlier: 4.914A pdb=" N ILE Z 286 " --> pdb=" O ALA Z 282 " (cutoff:3.500A) Processing helix chain 'Z' and resid 292 through 297 removed outlier: 3.641A pdb=" N ARG Z 296 " --> pdb=" O ASN Z 292 " (cutoff:3.500A) removed outlier: 3.583A pdb=" N LEU Z 297 " --> pdb=" O SER Z 293 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 292 through 297' Processing helix chain 'Z' and resid 324 through 328 removed outlier: 3.734A pdb=" N THR Z 328 " --> pdb=" O GLY Z 325 " (cutoff:3.500A) Processing helix chain 'Z' and resid 340 through 358 Processing helix chain 'Z' and resid 374 through 381 Processing helix chain 'Z' and resid 389 through 400 Processing helix chain 'Z' and resid 402 through 408 Processing helix chain 'Z' and resid 408 through 428 removed outlier: 3.581A pdb=" N ALA Z 413 " --> pdb=" O ASP Z 409 " (cutoff:3.500A) removed outlier: 3.541A pdb=" N TYR Z 414 " --> pdb=" O HIS Z 410 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N THR Z 428 " --> pdb=" O ASP Z 424 " (cutoff:3.500A) Processing helix chain 'Z' and resid 431 through 438 Processing helix chain 'a' and resid 6 through 10 removed outlier: 4.208A 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: 6.520A pdb=" N TYR b 59 " --> pdb=" O ILE b 56 " (cutoff:3.500A) removed outlier: 3.831A pdb=" N VAL b 60 " --> pdb=" O GLU b 57 " (cutoff:3.500A) removed outlier: 3.749A pdb=" N ARG b 61 " --> pdb=" O GLY b 58 " (cutoff:3.500A) Processing helix chain 'b' and resid 80 through 83 removed outlier: 3.931A pdb=" N THR b 83 " --> pdb=" O PRO b 80 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 80 through 83' Processing helix chain 'b' and resid 105 through 119 Processing helix chain 'b' and resid 167 through 177 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: 4.552A pdb=" N ALA b 285 " --> pdb=" O ARG b 281 " (cutoff:3.500A) removed outlier: 4.902A pdb=" N ILE b 286 " --> pdb=" O ALA b 282 " (cutoff:3.500A) Processing helix chain 'b' and resid 292 through 297 removed outlier: 3.678A pdb=" N ARG b 296 " --> pdb=" O ASN b 292 " (cutoff:3.500A) removed outlier: 3.641A 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: 3.702A pdb=" N THR b 328 " --> pdb=" O GLY b 325 " (cutoff:3.500A) Processing helix chain 'b' and resid 340 through 358 Processing helix chain 'b' and resid 374 through 381 Processing helix chain 'b' and resid 389 through 400 Processing helix chain 'b' and resid 402 through 408 Processing helix chain 'b' and resid 408 through 428 removed outlier: 3.601A pdb=" N ALA b 413 " --> pdb=" O ASP b 409 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N TYR b 414 " --> pdb=" O HIS b 410 " (cutoff:3.500A) removed outlier: 3.671A pdb=" N THR b 428 " --> pdb=" O ASP b 424 " (cutoff:3.500A) Processing helix chain 'b' and resid 431 through 438 Processing sheet with id=AA1, first strand: chain 'B' and resid 31 through 37 removed outlier: 4.812A pdb=" N VAL B 17 " --> pdb=" O ARG B 86 " (cutoff:3.500A) removed outlier: 7.208A pdb=" N ALA B 88 " --> pdb=" O VAL B 17 " (cutoff:3.500A) removed outlier: 6.460A pdb=" N PHE B 19 " --> pdb=" O ALA B 88 " (cutoff:3.500A) removed outlier: 7.982A pdb=" N LEU B 90 " --> pdb=" O PHE B 19 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N ARG B 21 " --> pdb=" O LEU B 90 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N CYS B 92 " --> pdb=" O ARG B 21 " (cutoff:3.500A) removed outlier: 6.391A pdb=" N GLN B 23 " --> pdb=" O CYS B 92 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N ILE B 94 " --> pdb=" O GLN B 23 " (cutoff:3.500A) removed outlier: 10.251A pdb=" N THR B 25 " --> pdb=" O ILE B 94 " (cutoff:3.500A) removed outlier: 11.845A pdb=" N VAL B 87 " --> pdb=" O TRP B 76 " (cutoff:3.500A) removed outlier: 10.458A pdb=" N TRP B 76 " --> pdb=" O VAL B 87 " (cutoff:3.500A) removed outlier: 10.161A pdb=" N ARG B 89 " --> pdb=" O ASP B 74 " (cutoff:3.500A) removed outlier: 8.194A pdb=" N ASP B 74 " --> pdb=" O ARG B 89 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ILE B 91 " --> pdb=" O ASP B 72 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'B' and resid 200 through 201 removed outlier: 4.113A pdb=" N HIS B 243 " --> pdb=" O GLU B 130 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'B' and resid 144 through 148 removed outlier: 5.230A pdb=" N LYS B 137 " --> pdb=" O THR B 145 " (cutoff:3.500A) removed outlier: 7.489A pdb=" N GLU B 147 " --> pdb=" O LEU B 135 " (cutoff:3.500A) removed outlier: 7.429A pdb=" N LEU B 135 " --> pdb=" O GLU B 147 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'B' and resid 181 through 186 removed outlier: 3.595A pdb=" N ALA B 183 " --> pdb=" O ASP B 196 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'D' and resid 31 through 37 removed outlier: 4.787A pdb=" N VAL D 17 " --> pdb=" O ARG D 86 " (cutoff:3.500A) removed outlier: 7.234A pdb=" N ALA D 88 " --> pdb=" O VAL D 17 " (cutoff:3.500A) removed outlier: 6.488A pdb=" N PHE D 19 " --> pdb=" O ALA D 88 " (cutoff:3.500A) removed outlier: 8.014A pdb=" N LEU D 90 " --> pdb=" O PHE D 19 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N ARG D 21 " --> pdb=" O LEU D 90 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N CYS D 92 " --> pdb=" O ARG D 21 " (cutoff:3.500A) removed outlier: 6.447A pdb=" N GLN D 23 " --> pdb=" O CYS D 92 " (cutoff:3.500A) removed outlier: 7.706A pdb=" N ILE D 94 " --> pdb=" O GLN D 23 " (cutoff:3.500A) removed outlier: 10.325A pdb=" N THR D 25 " --> pdb=" O ILE D 94 " (cutoff:3.500A) removed outlier: 11.868A pdb=" N VAL D 87 " --> pdb=" O TRP D 76 " (cutoff:3.500A) removed outlier: 10.504A pdb=" N TRP D 76 " --> pdb=" O VAL D 87 " (cutoff:3.500A) removed outlier: 10.203A pdb=" N ARG D 89 " --> pdb=" O ASP D 74 " (cutoff:3.500A) removed outlier: 8.210A pdb=" N ASP D 74 " --> pdb=" O ARG D 89 " (cutoff:3.500A) removed outlier: 4.574A pdb=" N ILE D 91 " --> pdb=" O ASP D 72 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'D' and resid 124 through 138 removed outlier: 7.286A pdb=" N LEU D 135 " --> pdb=" O GLU D 147 " (cutoff:3.500A) removed outlier: 6.998A pdb=" N GLU D 147 " --> pdb=" O LEU D 135 " (cutoff:3.500A) removed outlier: 5.387A pdb=" N LYS D 137 " --> pdb=" O THR D 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 144 through 148 current: chain 'D' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'D' and resid 192 through 197 current: chain 'D' and resid 318 through 319 Processing sheet with id=AA7, first strand: chain 'F' and resid 31 through 37 removed outlier: 4.810A pdb=" N VAL F 17 " --> pdb=" O ARG F 86 " (cutoff:3.500A) removed outlier: 7.232A pdb=" N ALA F 88 " --> pdb=" O VAL F 17 " (cutoff:3.500A) removed outlier: 6.477A pdb=" N PHE F 19 " --> pdb=" O ALA F 88 " (cutoff:3.500A) removed outlier: 8.006A pdb=" N LEU F 90 " --> pdb=" O PHE F 19 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N ARG F 21 " --> pdb=" O LEU F 90 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N CYS F 92 " --> pdb=" O ARG F 21 " (cutoff:3.500A) removed outlier: 6.408A pdb=" N GLN F 23 " --> pdb=" O CYS F 92 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N ILE F 94 " --> pdb=" O GLN F 23 " (cutoff:3.500A) removed outlier: 10.269A pdb=" N THR F 25 " --> pdb=" O ILE F 94 " (cutoff:3.500A) removed outlier: 11.873A pdb=" N VAL F 87 " --> pdb=" O TRP F 76 " (cutoff:3.500A) removed outlier: 10.500A pdb=" N TRP F 76 " --> pdb=" O VAL F 87 " (cutoff:3.500A) removed outlier: 10.180A pdb=" N ARG F 89 " --> pdb=" O ASP F 74 " (cutoff:3.500A) removed outlier: 8.214A pdb=" N ASP F 74 " --> pdb=" O ARG F 89 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N ILE F 91 " --> pdb=" O ASP F 72 " (cutoff:3.500A) removed outlier: 4.756A pdb=" N MET F 49 " --> pdb=" O LEU F 69 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'F' and resid 124 through 138 removed outlier: 7.332A pdb=" N LEU F 135 " --> pdb=" O GLU F 147 " (cutoff:3.500A) removed outlier: 7.037A pdb=" N GLU F 147 " --> pdb=" O LEU F 135 " (cutoff:3.500A) removed outlier: 5.389A 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=AA9, first strand: chain 'J' and resid 31 through 37 removed outlier: 4.825A pdb=" N VAL J 17 " --> pdb=" O ARG J 86 " (cutoff:3.500A) removed outlier: 7.211A pdb=" N ALA J 88 " --> pdb=" O VAL J 17 " (cutoff:3.500A) removed outlier: 6.459A pdb=" N PHE J 19 " --> pdb=" O ALA J 88 " (cutoff:3.500A) removed outlier: 7.981A pdb=" N LEU J 90 " --> pdb=" O PHE J 19 " (cutoff:3.500A) removed outlier: 6.150A pdb=" N ARG J 21 " --> pdb=" O LEU J 90 " (cutoff:3.500A) removed outlier: 6.832A pdb=" N CYS J 92 " --> pdb=" O ARG J 21 " (cutoff:3.500A) removed outlier: 6.390A pdb=" N GLN J 23 " --> pdb=" O CYS J 92 " (cutoff:3.500A) removed outlier: 7.665A pdb=" N ILE J 94 " --> pdb=" O GLN J 23 " (cutoff:3.500A) removed outlier: 10.249A pdb=" N THR J 25 " --> pdb=" O ILE J 94 " (cutoff:3.500A) removed outlier: 11.843A pdb=" N VAL J 87 " --> pdb=" O TRP J 76 " (cutoff:3.500A) removed outlier: 10.455A pdb=" N TRP J 76 " --> pdb=" O VAL J 87 " (cutoff:3.500A) removed outlier: 10.161A pdb=" N ARG J 89 " --> pdb=" O ASP J 74 " (cutoff:3.500A) removed outlier: 8.193A pdb=" N ASP J 74 " --> pdb=" O ARG J 89 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ILE J 91 " --> pdb=" O ASP J 72 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'J' and resid 124 through 138 removed outlier: 7.459A pdb=" N LEU J 135 " --> pdb=" O GLU J 147 " (cutoff:3.500A) removed outlier: 7.499A pdb=" N GLU J 147 " --> pdb=" O LEU J 135 " (cutoff:3.500A) removed outlier: 5.369A 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=AB2, first strand: chain 'K' and resid 31 through 37 removed outlier: 4.795A pdb=" N VAL K 17 " --> pdb=" O ARG K 86 " (cutoff:3.500A) removed outlier: 7.188A pdb=" N ALA K 88 " --> pdb=" O VAL K 17 " (cutoff:3.500A) removed outlier: 6.458A pdb=" N PHE K 19 " --> pdb=" O ALA K 88 " (cutoff:3.500A) removed outlier: 7.973A pdb=" N LEU K 90 " --> pdb=" O PHE K 19 " (cutoff:3.500A) removed outlier: 6.148A pdb=" N ARG K 21 " --> pdb=" O LEU K 90 " (cutoff:3.500A) removed outlier: 6.834A pdb=" N CYS K 92 " --> pdb=" O ARG K 21 " (cutoff:3.500A) removed outlier: 6.453A pdb=" N GLN K 23 " --> pdb=" O CYS K 92 " (cutoff:3.500A) removed outlier: 7.689A pdb=" N ILE K 94 " --> pdb=" O GLN K 23 " (cutoff:3.500A) removed outlier: 10.283A pdb=" N THR K 25 " --> pdb=" O ILE K 94 " (cutoff:3.500A) removed outlier: 11.885A pdb=" N VAL K 87 " --> pdb=" O TRP K 76 " (cutoff:3.500A) removed outlier: 10.520A pdb=" N TRP K 76 " --> pdb=" O VAL K 87 " (cutoff:3.500A) removed outlier: 10.177A pdb=" N ARG K 89 " --> pdb=" O ASP K 74 " (cutoff:3.500A) removed outlier: 8.220A pdb=" N ASP K 74 " --> pdb=" O ARG K 89 " (cutoff:3.500A) removed outlier: 4.588A pdb=" N ILE K 91 " --> pdb=" O ASP K 72 " (cutoff:3.500A) removed outlier: 4.746A pdb=" N MET K 49 " --> pdb=" O LEU K 69 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'K' and resid 124 through 138 removed outlier: 7.287A pdb=" N LEU K 135 " --> pdb=" O GLU K 147 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N GLU K 147 " --> pdb=" O LEU K 135 " (cutoff:3.500A) removed outlier: 5.397A 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=AB4, first strand: chain 'L' and resid 31 through 37 removed outlier: 4.807A pdb=" N VAL L 17 " --> pdb=" O ARG L 86 " (cutoff:3.500A) removed outlier: 7.269A pdb=" N ALA L 88 " --> pdb=" O VAL L 17 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N PHE L 19 " --> pdb=" O ALA L 88 " (cutoff:3.500A) removed outlier: 8.013A pdb=" N LEU L 90 " --> pdb=" O PHE L 19 " (cutoff:3.500A) removed outlier: 6.159A pdb=" N ARG L 21 " --> pdb=" O LEU L 90 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N CYS L 92 " --> pdb=" O ARG L 21 " (cutoff:3.500A) removed outlier: 6.433A pdb=" N GLN L 23 " --> pdb=" O CYS L 92 " (cutoff:3.500A) removed outlier: 7.682A pdb=" N ILE L 94 " --> pdb=" O GLN L 23 " (cutoff:3.500A) removed outlier: 10.320A pdb=" N THR L 25 " --> pdb=" O ILE L 94 " (cutoff:3.500A) removed outlier: 11.870A pdb=" N VAL L 87 " --> pdb=" O TRP L 76 " (cutoff:3.500A) removed outlier: 10.495A pdb=" N TRP L 76 " --> pdb=" O VAL L 87 " (cutoff:3.500A) removed outlier: 10.192A pdb=" N ARG L 89 " --> pdb=" O ASP L 74 " (cutoff:3.500A) removed outlier: 8.204A pdb=" N ASP L 74 " --> pdb=" O ARG L 89 " (cutoff:3.500A) removed outlier: 4.563A pdb=" N ILE L 91 " --> pdb=" O ASP L 72 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'L' and resid 124 through 138 removed outlier: 7.308A pdb=" N LEU L 135 " --> pdb=" O GLU L 147 " (cutoff:3.500A) removed outlier: 7.017A pdb=" N GLU L 147 " --> pdb=" O LEU L 135 " (cutoff:3.500A) removed outlier: 5.418A 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 330 through 332 Processing sheet with id=AB6, first strand: chain 'N' and resid 31 through 37 removed outlier: 4.809A pdb=" N VAL N 17 " --> pdb=" O ARG N 86 " (cutoff:3.500A) removed outlier: 7.230A pdb=" N ALA N 88 " --> pdb=" O VAL N 17 " (cutoff:3.500A) removed outlier: 6.481A pdb=" N PHE N 19 " --> pdb=" O ALA N 88 " (cutoff:3.500A) removed outlier: 8.010A pdb=" N LEU N 90 " --> pdb=" O PHE N 19 " (cutoff:3.500A) removed outlier: 6.178A pdb=" N ARG N 21 " --> pdb=" O LEU N 90 " (cutoff:3.500A) removed outlier: 6.855A pdb=" N CYS N 92 " --> pdb=" O ARG N 21 " (cutoff:3.500A) removed outlier: 6.407A pdb=" N GLN N 23 " --> pdb=" O CYS N 92 " (cutoff:3.500A) removed outlier: 7.666A pdb=" N ILE N 94 " --> pdb=" O GLN N 23 " (cutoff:3.500A) removed outlier: 10.272A pdb=" N THR N 25 " --> pdb=" O ILE N 94 " (cutoff:3.500A) removed outlier: 11.873A pdb=" N VAL N 87 " --> pdb=" O TRP N 76 " (cutoff:3.500A) removed outlier: 10.499A pdb=" N TRP N 76 " --> pdb=" O VAL N 87 " (cutoff:3.500A) removed outlier: 10.177A pdb=" N ARG N 89 " --> pdb=" O ASP N 74 " (cutoff:3.500A) removed outlier: 8.210A pdb=" N ASP N 74 " --> pdb=" O ARG N 89 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N ILE N 91 " --> pdb=" O ASP N 72 " (cutoff:3.500A) removed outlier: 4.757A pdb=" N MET N 49 " --> pdb=" O LEU N 69 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'N' and resid 124 through 138 removed outlier: 7.323A pdb=" N LEU N 135 " --> pdb=" O GLU N 147 " (cutoff:3.500A) removed outlier: 7.033A pdb=" N GLU N 147 " --> pdb=" O LEU N 135 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N LYS N 137 " --> pdb=" O THR N 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'N' and resid 144 through 148 current: chain 'N' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'N' and resid 192 through 197 current: chain 'N' and resid 318 through 319 Processing sheet with id=AB8, first strand: chain 'S' and resid 31 through 37 removed outlier: 4.798A pdb=" N VAL S 17 " --> pdb=" O ARG S 86 " (cutoff:3.500A) removed outlier: 7.183A pdb=" N ALA S 88 " --> pdb=" O VAL S 17 " (cutoff:3.500A) removed outlier: 6.462A pdb=" N PHE S 19 " --> pdb=" O ALA S 88 " (cutoff:3.500A) removed outlier: 7.975A pdb=" N LEU S 90 " --> pdb=" O PHE S 19 " (cutoff:3.500A) removed outlier: 6.151A pdb=" N ARG S 21 " --> pdb=" O LEU S 90 " (cutoff:3.500A) removed outlier: 6.835A pdb=" N CYS S 92 " --> pdb=" O ARG S 21 " (cutoff:3.500A) removed outlier: 6.454A pdb=" N GLN S 23 " --> pdb=" O CYS S 92 " (cutoff:3.500A) removed outlier: 7.688A pdb=" N ILE S 94 " --> pdb=" O GLN S 23 " (cutoff:3.500A) removed outlier: 10.283A pdb=" N THR S 25 " --> pdb=" O ILE S 94 " (cutoff:3.500A) removed outlier: 11.886A 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: 10.177A pdb=" N ARG S 89 " --> pdb=" O ASP S 74 " (cutoff:3.500A) removed outlier: 8.214A pdb=" N ASP S 74 " --> pdb=" O ARG S 89 " (cutoff:3.500A) removed outlier: 4.585A pdb=" N ILE S 91 " --> pdb=" O ASP S 72 " (cutoff:3.500A) removed outlier: 4.769A 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: 7.288A pdb=" N LEU S 135 " --> pdb=" O GLU S 147 " (cutoff:3.500A) removed outlier: 7.005A pdb=" N GLU S 147 " --> pdb=" O LEU S 135 " (cutoff:3.500A) removed outlier: 5.399A 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: 4.783A pdb=" N VAL T 17 " --> pdb=" O ARG T 86 " (cutoff:3.500A) removed outlier: 7.228A pdb=" N ALA T 88 " --> pdb=" O VAL T 17 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N PHE T 19 " --> pdb=" O ALA T 88 " (cutoff:3.500A) removed outlier: 7.973A pdb=" N LEU T 90 " --> pdb=" O PHE T 19 " (cutoff:3.500A) removed outlier: 6.132A pdb=" N ARG T 21 " --> pdb=" O LEU T 90 " (cutoff:3.500A) removed outlier: 6.821A pdb=" N CYS T 92 " --> pdb=" O ARG T 21 " (cutoff:3.500A) removed outlier: 6.409A pdb=" N GLN T 23 " --> pdb=" O CYS T 92 " (cutoff:3.500A) removed outlier: 7.709A pdb=" N ILE T 94 " --> pdb=" O GLN T 23 " (cutoff:3.500A) removed outlier: 10.281A pdb=" N THR T 25 " --> pdb=" O ILE T 94 " (cutoff:3.500A) removed outlier: 11.875A pdb=" N VAL T 87 " --> pdb=" O TRP T 76 " (cutoff:3.500A) removed outlier: 10.497A pdb=" N TRP T 76 " --> pdb=" O VAL T 87 " (cutoff:3.500A) removed outlier: 10.225A pdb=" N ARG T 89 " --> pdb=" O ASP T 74 " (cutoff:3.500A) removed outlier: 8.229A pdb=" N ASP T 74 " --> pdb=" O ARG T 89 " (cutoff:3.500A) removed outlier: 4.568A pdb=" N ILE T 91 " --> pdb=" O ASP T 72 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'T' and resid 124 through 138 removed outlier: 7.316A pdb=" N LEU T 135 " --> pdb=" O GLU T 147 " (cutoff:3.500A) removed outlier: 7.019A pdb=" N GLU T 147 " --> pdb=" O LEU T 135 " (cutoff:3.500A) removed outlier: 5.457A 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 'U' and resid 31 through 37 removed outlier: 4.820A pdb=" N VAL U 17 " --> pdb=" O ARG U 86 " (cutoff:3.500A) removed outlier: 7.241A pdb=" N ALA U 88 " --> pdb=" O VAL U 17 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N PHE U 19 " --> pdb=" O ALA U 88 " (cutoff:3.500A) removed outlier: 8.015A pdb=" N LEU U 90 " --> pdb=" O PHE U 19 " (cutoff:3.500A) removed outlier: 6.176A pdb=" N ARG U 21 " --> pdb=" O LEU U 90 " (cutoff:3.500A) removed outlier: 6.887A pdb=" N CYS U 92 " --> pdb=" O ARG U 21 " (cutoff:3.500A) removed outlier: 6.452A pdb=" N GLN U 23 " --> pdb=" O CYS U 92 " (cutoff:3.500A) removed outlier: 7.691A pdb=" N ILE U 94 " --> pdb=" O GLN U 23 " (cutoff:3.500A) removed outlier: 10.274A pdb=" N THR U 25 " --> pdb=" O ILE U 94 " (cutoff:3.500A) removed outlier: 11.874A pdb=" N VAL U 87 " --> pdb=" O TRP U 76 " (cutoff:3.500A) removed outlier: 10.498A pdb=" N TRP U 76 " --> pdb=" O VAL U 87 " (cutoff:3.500A) removed outlier: 10.187A pdb=" N ARG U 89 " --> pdb=" O ASP U 74 " (cutoff:3.500A) removed outlier: 8.212A pdb=" N ASP U 74 " --> pdb=" O ARG U 89 " (cutoff:3.500A) removed outlier: 4.583A pdb=" N ILE U 91 " --> pdb=" O ASP U 72 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'U' and resid 124 through 138 removed outlier: 7.287A pdb=" N LEU U 135 " --> pdb=" O GLU U 147 " (cutoff:3.500A) removed outlier: 7.002A pdb=" N GLU U 147 " --> pdb=" O LEU U 135 " (cutoff:3.500A) removed outlier: 5.399A pdb=" N LYS U 137 " --> pdb=" O THR U 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'U' and resid 144 through 148 current: chain 'U' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'U' and resid 192 through 197 current: chain 'U' and resid 318 through 319 Processing sheet with id=AC5, first strand: chain 'V' and resid 31 through 37 removed outlier: 4.814A pdb=" N VAL V 17 " --> pdb=" O ARG V 86 " (cutoff:3.500A) removed outlier: 7.254A pdb=" N ALA V 88 " --> pdb=" O VAL V 17 " (cutoff:3.500A) removed outlier: 6.486A pdb=" N PHE V 19 " --> pdb=" O ALA V 88 " (cutoff:3.500A) removed outlier: 8.010A pdb=" N LEU V 90 " --> pdb=" O PHE V 19 " (cutoff:3.500A) removed outlier: 6.172A pdb=" N ARG V 21 " --> pdb=" O LEU V 90 " (cutoff:3.500A) removed outlier: 6.868A pdb=" N CYS V 92 " --> pdb=" O ARG V 21 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN V 23 " --> pdb=" O CYS V 92 " (cutoff:3.500A) removed outlier: 7.654A pdb=" N ILE V 94 " --> pdb=" O GLN V 23 " (cutoff:3.500A) removed outlier: 10.253A pdb=" N THR V 25 " --> pdb=" O ILE V 94 " (cutoff:3.500A) removed outlier: 11.865A pdb=" N VAL V 87 " --> pdb=" O TRP V 76 " (cutoff:3.500A) removed outlier: 10.489A pdb=" N TRP V 76 " --> pdb=" O VAL V 87 " (cutoff:3.500A) removed outlier: 10.191A pdb=" N ARG V 89 " --> pdb=" O ASP V 74 " (cutoff:3.500A) removed outlier: 8.201A pdb=" N ASP V 74 " --> pdb=" O ARG V 89 " (cutoff:3.500A) removed outlier: 4.569A pdb=" N ILE V 91 " --> pdb=" O ASP V 72 " (cutoff:3.500A) removed outlier: 4.762A pdb=" N MET V 49 " --> pdb=" O LEU V 69 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'V' and resid 124 through 138 removed outlier: 7.294A pdb=" N LEU V 135 " --> pdb=" O GLU V 147 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N GLU V 147 " --> pdb=" O LEU V 135 " (cutoff:3.500A) removed outlier: 5.392A pdb=" N LYS V 137 " --> pdb=" O THR V 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 144 through 148 current: chain 'V' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'V' and resid 192 through 197 current: chain 'V' and resid 318 through 319 Processing sheet with id=AC7, first strand: chain 'Y' and resid 31 through 37 removed outlier: 4.813A pdb=" N VAL Y 17 " --> pdb=" O ARG Y 86 " (cutoff:3.500A) removed outlier: 7.260A pdb=" N ALA Y 88 " --> pdb=" O VAL Y 17 " (cutoff:3.500A) removed outlier: 6.485A pdb=" N PHE Y 19 " --> pdb=" O ALA Y 88 " (cutoff:3.500A) removed outlier: 8.009A pdb=" N LEU Y 90 " --> pdb=" O PHE Y 19 " (cutoff:3.500A) removed outlier: 6.175A pdb=" N ARG Y 21 " --> pdb=" O LEU Y 90 " (cutoff:3.500A) removed outlier: 6.871A pdb=" N CYS Y 92 " --> pdb=" O ARG Y 21 " (cutoff:3.500A) removed outlier: 6.399A pdb=" N GLN Y 23 " --> pdb=" O CYS Y 92 " (cutoff:3.500A) removed outlier: 7.652A pdb=" N ILE Y 94 " --> pdb=" O GLN Y 23 " (cutoff:3.500A) removed outlier: 10.252A pdb=" N THR Y 25 " --> pdb=" O ILE Y 94 " (cutoff:3.500A) removed outlier: 11.864A pdb=" N VAL Y 87 " --> pdb=" O TRP Y 76 " (cutoff:3.500A) removed outlier: 10.487A pdb=" N TRP Y 76 " --> pdb=" O VAL Y 87 " (cutoff:3.500A) removed outlier: 10.189A pdb=" N ARG Y 89 " --> pdb=" O ASP Y 74 " (cutoff:3.500A) removed outlier: 8.200A pdb=" N ASP Y 74 " --> pdb=" O ARG Y 89 " (cutoff:3.500A) removed outlier: 4.570A pdb=" N ILE Y 91 " --> pdb=" O ASP Y 72 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'Y' and resid 124 through 138 removed outlier: 7.295A pdb=" N LEU Y 135 " --> pdb=" O GLU Y 147 " (cutoff:3.500A) removed outlier: 6.970A pdb=" N GLU Y 147 " --> pdb=" O LEU Y 135 " (cutoff:3.500A) removed outlier: 5.393A pdb=" N LYS Y 137 " --> pdb=" O THR Y 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 144 through 148 current: chain 'Y' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'Y' and resid 192 through 197 current: chain 'Y' and resid 318 through 319 Processing sheet with id=AC9, first strand: chain 'Z' and resid 31 through 37 removed outlier: 4.791A pdb=" N VAL Z 17 " --> pdb=" O ARG Z 86 " (cutoff:3.500A) removed outlier: 7.220A pdb=" N ALA Z 88 " --> pdb=" O VAL Z 17 " (cutoff:3.500A) removed outlier: 6.455A pdb=" N PHE Z 19 " --> pdb=" O ALA Z 88 " (cutoff:3.500A) removed outlier: 7.976A pdb=" N LEU Z 90 " --> pdb=" O PHE Z 19 " (cutoff:3.500A) removed outlier: 6.134A pdb=" N ARG Z 21 " --> pdb=" O LEU Z 90 " (cutoff:3.500A) removed outlier: 6.826A pdb=" N CYS Z 92 " --> pdb=" O ARG Z 21 " (cutoff:3.500A) removed outlier: 6.406A pdb=" N GLN Z 23 " --> pdb=" O CYS Z 92 " (cutoff:3.500A) removed outlier: 7.707A pdb=" N ILE Z 94 " --> pdb=" O GLN Z 23 " (cutoff:3.500A) removed outlier: 10.277A pdb=" N THR Z 25 " --> pdb=" O ILE Z 94 " (cutoff:3.500A) removed outlier: 11.877A pdb=" N VAL Z 87 " --> pdb=" O TRP Z 76 " (cutoff:3.500A) removed outlier: 10.495A pdb=" N TRP Z 76 " --> pdb=" O VAL Z 87 " (cutoff:3.500A) removed outlier: 10.227A pdb=" N ARG Z 89 " --> pdb=" O ASP Z 74 " (cutoff:3.500A) removed outlier: 8.227A pdb=" N ASP Z 74 " --> pdb=" O ARG Z 89 " (cutoff:3.500A) removed outlier: 4.565A pdb=" N ILE Z 91 " --> pdb=" O ASP Z 72 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'Z' and resid 124 through 138 removed outlier: 7.263A pdb=" N LEU Z 135 " --> pdb=" O GLU Z 147 " (cutoff:3.500A) removed outlier: 6.975A pdb=" N GLU Z 147 " --> pdb=" O LEU Z 135 " (cutoff:3.500A) removed outlier: 5.403A pdb=" N LYS Z 137 " --> pdb=" O THR Z 145 " (cutoff:3.500A) WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 144 through 148 current: chain 'Z' and resid 192 through 197 WARNING: can't find start of bonding for strands! previous: chain 'Z' and resid 192 through 197 current: chain 'Z' and resid 318 through 319 Processing sheet with id=AD2, first strand: chain 'b' and resid 31 through 37 removed outlier: 4.795A pdb=" N VAL b 17 " --> pdb=" O ARG b 86 " (cutoff:3.500A) removed outlier: 7.236A pdb=" N ALA b 88 " --> pdb=" O VAL b 17 " (cutoff:3.500A) removed outlier: 6.484A pdb=" N PHE b 19 " --> pdb=" O ALA b 88 " (cutoff:3.500A) removed outlier: 8.017A pdb=" N LEU b 90 " --> pdb=" O PHE b 19 " (cutoff:3.500A) removed outlier: 6.171A pdb=" N ARG b 21 " --> pdb=" O LEU b 90 " (cutoff:3.500A) removed outlier: 6.861A pdb=" N CYS b 92 " --> pdb=" O ARG b 21 " (cutoff:3.500A) removed outlier: 6.437A pdb=" N GLN b 23 " --> pdb=" O CYS b 92 " (cutoff:3.500A) removed outlier: 7.694A pdb=" N ILE b 94 " --> pdb=" O GLN b 23 " (cutoff:3.500A) removed outlier: 10.268A pdb=" N THR b 25 " --> pdb=" O ILE b 94 " (cutoff:3.500A) removed outlier: 11.867A pdb=" N VAL b 87 " --> pdb=" O TRP b 76 " (cutoff:3.500A) removed outlier: 10.499A pdb=" N TRP b 76 " --> pdb=" O VAL b 87 " (cutoff:3.500A) removed outlier: 10.200A pdb=" N ARG b 89 " --> pdb=" O ASP b 74 " (cutoff:3.500A) removed outlier: 8.211A pdb=" N ASP b 74 " --> pdb=" O ARG b 89 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N ILE b 91 " --> pdb=" O ASP b 72 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'b' and resid 124 through 138 removed outlier: 7.296A pdb=" N LEU b 135 " --> pdb=" O GLU b 147 " (cutoff:3.500A) removed outlier: 6.972A pdb=" N GLU b 147 " --> pdb=" O LEU b 135 " (cutoff:3.500A) removed outlier: 5.373A 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 1866 hydrogen bonds defined for protein. 5322 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: 15.92 Time building geometry restraints manager: 11.61 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: 140 1.14 - 1.30: 8323 1.30 - 1.47: 20141 1.47 - 1.64: 21684 1.64 - 1.81: 448 Bond restraints: 50736 Sorted by residual: bond pdb=" NE2 GLN L 503 " pdb="HE22 GLN L 503 " ideal model delta sigma weight residual 0.860 1.017 -0.157 2.00e-02 2.50e+03 6.20e+01 bond pdb=" NE2 GLN S 503 " pdb="HE21 GLN S 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 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 6.15e+01 bond pdb=" NE2 GLN V 503 " pdb="HE21 GLN V 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 F 503 " pdb="HE22 GLN F 503 " ideal model delta sigma weight residual 0.860 1.017 -0.157 2.00e-02 2.50e+03 6.15e+01 ... (remaining 50731 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.56: 66681 1.56 - 3.12: 1990 3.12 - 4.67: 266 4.67 - 6.23: 26 6.23 - 7.79: 1 Bond angle restraints: 68964 Sorted by residual: angle pdb=" CA GLY b 239 " pdb=" C GLY b 239 " pdb=" O GLY b 239 " ideal model delta sigma weight residual 122.28 118.42 3.86 1.00e+00 1.00e+00 1.49e+01 angle pdb=" N GLN a 4 " pdb=" CA GLN a 4 " pdb=" C GLN a 4 " ideal model delta sigma weight residual 113.41 108.71 4.70 1.22e+00 6.72e-01 1.48e+01 angle pdb=" CA VAL B 188 " pdb=" C VAL B 188 " pdb=" O VAL B 188 " ideal model delta sigma weight residual 121.41 117.69 3.72 1.04e+00 9.25e-01 1.28e+01 angle pdb=" CA VAL b 237 " pdb=" C VAL b 237 " pdb=" O VAL b 237 " ideal model delta sigma weight residual 121.72 118.33 3.39 9.60e-01 1.09e+00 1.25e+01 angle pdb=" CA CYS J 166 " pdb=" C CYS J 166 " pdb=" O CYS J 166 " ideal model delta sigma weight residual 122.64 118.23 4.41 1.25e+00 6.40e-01 1.24e+01 ... (remaining 68959 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.11: 26525 17.11 - 34.21: 2801 34.21 - 51.32: 862 51.32 - 68.43: 261 68.43 - 85.53: 71 Dihedral angle restraints: 30520 sinusoidal: 12054 harmonic: 18466 Sorted by residual: dihedral pdb=" CG ARG T 399 " pdb=" CD ARG T 399 " pdb=" NE ARG T 399 " pdb=" CZ ARG T 399 " ideal model delta sinusoidal sigma weight residual 90.00 38.15 51.85 2 1.50e+01 4.44e-03 1.32e+01 dihedral pdb=" CG ARG Z 399 " pdb=" CD ARG Z 399 " pdb=" NE ARG Z 399 " pdb=" CZ ARG Z 399 " ideal model delta sinusoidal sigma weight residual 90.00 40.05 49.95 2 1.50e+01 4.44e-03 1.25e+01 dihedral pdb=" CG ARG D 399 " pdb=" CD ARG D 399 " pdb=" NE ARG D 399 " pdb=" CZ ARG D 399 " ideal model delta sinusoidal sigma weight residual 90.00 41.06 48.94 2 1.50e+01 4.44e-03 1.21e+01 ... (remaining 30517 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.043: 5537 0.043 - 0.087: 1352 0.087 - 0.130: 543 0.130 - 0.174: 79 0.174 - 0.217: 7 Chirality restraints: 7518 Sorted by residual: chirality pdb=" CB VAL F 188 " pdb=" CA VAL F 188 " pdb=" CG1 VAL F 188 " pdb=" CG2 VAL F 188 " both_signs ideal model delta sigma weight residual False -2.63 -2.41 -0.22 2.00e-01 2.50e+01 1.18e+00 chirality pdb=" CA ILE B 195 " pdb=" N ILE B 195 " pdb=" C ILE B 195 " pdb=" CB ILE B 195 " both_signs ideal model delta sigma weight residual False 2.43 2.63 -0.20 2.00e-01 2.50e+01 9.95e-01 chirality pdb=" CA ILE J 195 " pdb=" N ILE J 195 " pdb=" C ILE J 195 " pdb=" CB ILE J 195 " both_signs ideal model delta sigma weight residual False 2.43 2.62 -0.19 2.00e-01 2.50e+01 9.00e-01 ... (remaining 7515 not shown) Planarity restraints: 8988 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CG GLN L 503 " -0.343 2.00e-02 2.50e+03 4.15e-01 2.58e+03 pdb=" CD GLN L 503 " 0.027 2.00e-02 2.50e+03 pdb=" OE1 GLN L 503 " 0.331 2.00e-02 2.50e+03 pdb=" NE2 GLN L 503 " 0.002 2.00e-02 2.50e+03 pdb="HE21 GLN L 503 " -0.643 2.00e-02 2.50e+03 pdb="HE22 GLN L 503 " 0.625 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN Y 503 " -0.323 2.00e-02 2.50e+03 3.47e-01 1.81e+03 pdb=" CD GLN Y 503 " 0.025 2.00e-02 2.50e+03 pdb=" OE1 GLN Y 503 " 0.310 2.00e-02 2.50e+03 pdb=" NE2 GLN Y 503 " 0.002 2.00e-02 2.50e+03 pdb="HE21 GLN Y 503 " 0.504 2.00e-02 2.50e+03 pdb="HE22 GLN Y 503 " -0.518 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CG GLN U 503 " 0.315 2.00e-02 2.50e+03 3.33e-01 1.66e+03 pdb=" CD GLN U 503 " -0.025 2.00e-02 2.50e+03 pdb=" OE1 GLN U 503 " -0.301 2.00e-02 2.50e+03 pdb=" NE2 GLN U 503 " -0.002 2.00e-02 2.50e+03 pdb="HE21 GLN U 503 " -0.480 2.00e-02 2.50e+03 pdb="HE22 GLN U 503 " 0.494 2.00e-02 2.50e+03 ... (remaining 8985 not shown) Histogram of nonbonded interaction distances: 1.86 - 2.41: 245 2.41 - 2.96: 23393 2.96 - 3.50: 59273 3.50 - 4.05: 96942 4.05 - 4.60: 145861 Nonbonded interactions: 325714 Sorted by model distance: nonbonded pdb=" O GLY U 239 " pdb=" H1 GLN U 503 " model vdw 1.859 2.450 nonbonded pdb=" O GLY F 239 " pdb=" H1 GLN F 503 " model vdw 1.860 2.450 nonbonded pdb=" O GLY B 239 " pdb=" H1 GLN B 503 " model vdw 1.865 2.450 nonbonded pdb=" O GLY S 239 " pdb=" H1 GLN S 503 " model vdw 1.867 2.450 nonbonded pdb=" O GLY Y 239 " pdb=" H1 GLN Y 503 " model vdw 1.867 2.450 ... (remaining 325709 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'C' selection = chain 'E' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'M' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'W' selection = chain 'X' selection = chain 'a' } ncs_group { reference = chain 'B' selection = chain 'D' selection = chain 'F' selection = chain 'J' selection = chain 'K' selection = chain 'L' selection = chain 'N' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'Y' selection = chain 'Z' selection = chain 'b' } 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: 5.680 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: 1.040 Extract box with map and model: 1.510 Check model and map are aligned: 0.290 Set scattering table: 0.360 Process input model: 88.490 Find NCS groups from input model: 1.960 Set up NCS constraints: 0.370 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: 0.020 Load rotamer database and sin/cos tables:12.130 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 111.850 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6496 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 : 0.005 0.042 50596 Z= 0.299 Angle : 0.601 7.791 68656 Z= 0.367 Chirality : 0.045 0.217 7518 Planarity : 0.004 0.049 8988 Dihedral : 16.675 85.535 18606 Min Nonbonded Distance : 1.926 Molprobity Statistics. All-atom Clashscore : 6.95 Ramachandran Plot: Outliers : 0.08 % Allowed : 5.07 % Favored : 94.85 % Rotamer: Outliers : 2.11 % Allowed : 21.19 % Favored : 76.70 % 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: -0.03 (0.10), residues: 6258 helix: 1.00 (0.10), residues: 2464 sheet: -0.69 (0.16), residues: 882 loop : -0.62 (0.11), residues: 2912 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP L 309 HIS 0.007 0.001 HIS b 193 PHE 0.014 0.001 PHE F 19 TYR 0.017 0.001 TYR S 294 ARG 0.010 0.001 ARG T 399 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1243 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 107 poor density : 1136 time to evaluate : 4.328 Fit side-chains REVERT: B 42 GLU cc_start: 0.5716 (mp0) cc_final: 0.4860 (mp0) REVERT: B 48 LYS cc_start: 0.6375 (mmtp) cc_final: 0.6028 (mmtm) REVERT: B 62 ILE cc_start: 0.6495 (pt) cc_final: 0.6040 (mm) REVERT: B 63 GLU cc_start: 0.6269 (pt0) cc_final: 0.5585 (mt-10) REVERT: B 72 ASP cc_start: 0.6047 (t0) cc_final: 0.5455 (t70) REVERT: B 86 ARG cc_start: 0.6726 (mmm-85) cc_final: 0.5950 (mmm-85) REVERT: B 116 GLU cc_start: 0.6756 (pt0) cc_final: 0.6553 (pt0) REVERT: B 156 ASP cc_start: 0.7032 (OUTLIER) cc_final: 0.6798 (m-30) REVERT: B 182 GLU cc_start: 0.6337 (OUTLIER) cc_final: 0.5971 (tp30) REVERT: B 197 PHE cc_start: 0.6388 (OUTLIER) cc_final: 0.6072 (m-80) REVERT: B 221 ARG cc_start: 0.5675 (ttm110) cc_final: 0.5094 (ttm-80) REVERT: B 258 ASP cc_start: 0.6856 (t0) cc_final: 0.6153 (t0) REVERT: B 313 ASN cc_start: 0.7543 (t0) cc_final: 0.7030 (t0) REVERT: B 334 ASN cc_start: 0.5566 (m-40) cc_final: 0.5303 (m-40) REVERT: B 358 ARG cc_start: 0.6513 (mtp85) cc_final: 0.6298 (mtp85) REVERT: B 392 GLU cc_start: 0.5541 (mt-10) cc_final: 0.5142 (tt0) REVERT: B 399 ARG cc_start: 0.6261 (mtt90) cc_final: 0.5523 (mtm-85) REVERT: B 416 TYR cc_start: 0.6614 (t80) cc_final: 0.6352 (t80) REVERT: B 417 GLU cc_start: 0.5472 (mt-10) cc_final: 0.4128 (mm-30) REVERT: B 420 GLU cc_start: 0.5945 (mm-30) cc_final: 0.5297 (tp30) REVERT: B 425 MET cc_start: 0.6217 (mmt) cc_final: 0.5525 (mmp) REVERT: D 16 ASN cc_start: 0.6894 (t0) cc_final: 0.6427 (t0) REVERT: D 48 LYS cc_start: 0.6342 (mmtp) cc_final: 0.5877 (mmtm) REVERT: D 57 GLU cc_start: 0.7606 (mm-30) cc_final: 0.7008 (mp0) REVERT: D 62 ILE cc_start: 0.6845 (tp) cc_final: 0.6498 (mt) REVERT: D 63 GLU cc_start: 0.6220 (pt0) cc_final: 0.5773 (mt-10) REVERT: D 72 ASP cc_start: 0.6487 (t0) cc_final: 0.6077 (t0) REVERT: D 86 ARG cc_start: 0.6602 (mmm-85) cc_final: 0.5919 (mtp85) REVERT: D 116 GLU cc_start: 0.6764 (pt0) cc_final: 0.6542 (pt0) REVERT: D 143 ASP cc_start: 0.6077 (m-30) cc_final: 0.5583 (m-30) REVERT: D 168 ARG cc_start: 0.6434 (ttp80) cc_final: 0.6113 (mtm-85) REVERT: D 201 ASP cc_start: 0.5059 (p0) cc_final: 0.4821 (p0) REVERT: D 258 ASP cc_start: 0.6974 (t0) cc_final: 0.6382 (t0) REVERT: D 392 GLU cc_start: 0.5517 (mt-10) cc_final: 0.5055 (tt0) REVERT: D 399 ARG cc_start: 0.6289 (mtt90) cc_final: 0.5507 (mtm-85) REVERT: D 409 ASP cc_start: 0.7171 (m-30) cc_final: 0.6511 (m-30) REVERT: D 417 GLU cc_start: 0.5523 (mt-10) cc_final: 0.4182 (mm-30) REVERT: D 420 GLU cc_start: 0.6204 (mt-10) cc_final: 0.4962 (tm-30) REVERT: D 425 MET cc_start: 0.6770 (mmm) cc_final: 0.6231 (mmp) REVERT: F 48 LYS cc_start: 0.6563 (mmtp) cc_final: 0.5936 (mmtp) REVERT: F 57 GLU cc_start: 0.7441 (mm-30) cc_final: 0.7235 (mm-30) REVERT: F 62 ILE cc_start: 0.6567 (pt) cc_final: 0.6103 (mm) REVERT: F 63 GLU cc_start: 0.6325 (pt0) cc_final: 0.5811 (mt-10) REVERT: F 67 MET cc_start: 0.7726 (mtt) cc_final: 0.7152 (mtt) REVERT: F 86 ARG cc_start: 0.6657 (mmm-85) cc_final: 0.6310 (mmm-85) REVERT: F 115 LYS cc_start: 0.6332 (tppt) cc_final: 0.6024 (mptt) REVERT: F 116 GLU cc_start: 0.6843 (pt0) cc_final: 0.6598 (pt0) REVERT: F 168 ARG cc_start: 0.6338 (ttp80) cc_final: 0.5790 (mtm-85) REVERT: F 180 GLU cc_start: 0.6735 (mt-10) cc_final: 0.6413 (mt-10) REVERT: F 197 PHE cc_start: 0.6653 (OUTLIER) cc_final: 0.5210 (m-80) REVERT: F 221 ARG cc_start: 0.5575 (ttm110) cc_final: 0.5054 (ttm-80) REVERT: F 258 ASP cc_start: 0.6681 (t0) cc_final: 0.6086 (t0) REVERT: F 260 THR cc_start: 0.7014 (OUTLIER) cc_final: 0.6802 (p) REVERT: F 278 LYS cc_start: 0.6951 (ttmm) cc_final: 0.6736 (tppt) REVERT: F 314 ARG cc_start: 0.5990 (tpt170) cc_final: 0.5519 (tpt170) REVERT: F 392 GLU cc_start: 0.5508 (mt-10) cc_final: 0.5115 (tt0) REVERT: F 399 ARG cc_start: 0.6415 (mtt90) cc_final: 0.5693 (mtm-85) REVERT: F 417 GLU cc_start: 0.5425 (mt-10) cc_final: 0.4037 (mm-30) REVERT: F 420 GLU cc_start: 0.5896 (mm-30) cc_final: 0.5176 (tp30) REVERT: G 4 GLN cc_start: 0.4136 (OUTLIER) cc_final: 0.3694 (tm-30) REVERT: J 42 GLU cc_start: 0.5699 (mp0) cc_final: 0.4892 (mp0) REVERT: J 48 LYS cc_start: 0.6369 (mmtp) cc_final: 0.6013 (mmtm) REVERT: J 62 ILE cc_start: 0.6498 (pt) cc_final: 0.6052 (mm) REVERT: J 63 GLU cc_start: 0.6276 (pt0) cc_final: 0.5589 (mt-10) REVERT: J 72 ASP cc_start: 0.6079 (t0) cc_final: 0.5480 (t70) REVERT: J 86 ARG cc_start: 0.6540 (mmm-85) cc_final: 0.5852 (mmm-85) REVERT: J 150 ASP cc_start: 0.7534 (OUTLIER) cc_final: 0.7259 (p0) REVERT: J 156 ASP cc_start: 0.7075 (OUTLIER) cc_final: 0.6813 (m-30) REVERT: J 182 GLU cc_start: 0.6144 (OUTLIER) cc_final: 0.5634 (tp30) REVERT: J 198 LYS cc_start: 0.6782 (mtpp) cc_final: 0.6324 (mtpm) REVERT: J 221 ARG cc_start: 0.5671 (ttm110) cc_final: 0.5090 (ttm-80) REVERT: J 258 ASP cc_start: 0.6866 (t0) cc_final: 0.6169 (t0) REVERT: J 313 ASN cc_start: 0.7500 (t0) cc_final: 0.6842 (t0) REVERT: J 334 ASN cc_start: 0.5589 (m-40) cc_final: 0.5347 (m-40) REVERT: J 358 ARG cc_start: 0.6521 (mtp85) cc_final: 0.6308 (mtp85) REVERT: J 392 GLU cc_start: 0.5554 (mt-10) cc_final: 0.5141 (tt0) REVERT: J 399 ARG cc_start: 0.6280 (mtt90) cc_final: 0.5529 (mtm-85) REVERT: J 416 TYR cc_start: 0.6627 (t80) cc_final: 0.6379 (t80) REVERT: J 417 GLU cc_start: 0.5488 (mt-10) cc_final: 0.4139 (mm-30) REVERT: J 420 GLU cc_start: 0.5958 (mm-30) cc_final: 0.5309 (tp30) REVERT: J 425 MET cc_start: 0.6215 (mmt) cc_final: 0.5523 (mmp) REVERT: K 48 LYS cc_start: 0.6389 (mmtp) cc_final: 0.5947 (mmtp) REVERT: K 57 GLU cc_start: 0.7490 (mm-30) cc_final: 0.6994 (mp0) REVERT: K 62 ILE cc_start: 0.6705 (pt) cc_final: 0.6252 (mm) REVERT: K 63 GLU cc_start: 0.6204 (pt0) cc_final: 0.5882 (mt-10) REVERT: K 86 ARG cc_start: 0.6470 (mmm-85) cc_final: 0.5741 (mmm-85) REVERT: K 168 ARG cc_start: 0.6276 (ttp80) cc_final: 0.5995 (mtm-85) REVERT: K 176 GLU cc_start: 0.6852 (tt0) cc_final: 0.6563 (tt0) REVERT: K 177 MET cc_start: 0.6595 (ttm) cc_final: 0.6319 (mtp) REVERT: K 197 PHE cc_start: 0.6561 (OUTLIER) cc_final: 0.6277 (m-80) REVERT: K 221 ARG cc_start: 0.5636 (ttm110) cc_final: 0.5404 (ttp-110) REVERT: K 258 ASP cc_start: 0.6858 (t0) cc_final: 0.6183 (t0) REVERT: K 260 THR cc_start: 0.7094 (OUTLIER) cc_final: 0.6873 (p) REVERT: K 313 ASN cc_start: 0.7689 (t0) cc_final: 0.7332 (t0) REVERT: K 392 GLU cc_start: 0.5594 (mt-10) cc_final: 0.5109 (tt0) REVERT: K 399 ARG cc_start: 0.6191 (mtt90) cc_final: 0.5492 (mtm-85) REVERT: K 417 GLU cc_start: 0.5392 (mt-10) cc_final: 0.3994 (mm-30) REVERT: K 420 GLU cc_start: 0.6193 (mm-30) cc_final: 0.5428 (tp30) REVERT: K 424 ASP cc_start: 0.6709 (OUTLIER) cc_final: 0.6294 (t70) REVERT: K 425 MET cc_start: 0.6445 (mmm) cc_final: 0.5903 (mmp) REVERT: L 15 GLU cc_start: 0.5531 (mm-30) cc_final: 0.5298 (mm-30) REVERT: L 16 ASN cc_start: 0.6785 (t0) cc_final: 0.6330 (t0) REVERT: L 48 LYS cc_start: 0.6379 (mmtp) cc_final: 0.6001 (mmtm) REVERT: L 57 GLU cc_start: 0.7596 (mm-30) cc_final: 0.7059 (mp0) REVERT: L 62 ILE cc_start: 0.6721 (tp) cc_final: 0.6373 (mt) REVERT: L 63 GLU cc_start: 0.6165 (pt0) cc_final: 0.5781 (mt-10) REVERT: L 72 ASP cc_start: 0.6485 (t0) cc_final: 0.6076 (t0) REVERT: L 86 ARG cc_start: 0.6607 (mmm-85) cc_final: 0.6216 (mmm-85) REVERT: L 116 GLU cc_start: 0.6960 (pt0) cc_final: 0.6756 (pt0) REVERT: L 143 ASP cc_start: 0.6035 (m-30) cc_final: 0.5524 (m-30) REVERT: L 168 ARG cc_start: 0.6096 (ttp80) cc_final: 0.5825 (mtm-85) REVERT: L 201 ASP cc_start: 0.5024 (p0) cc_final: 0.4790 (p0) REVERT: L 258 ASP cc_start: 0.7051 (t0) cc_final: 0.6469 (t0) REVERT: L 313 ASN cc_start: 0.7204 (t0) cc_final: 0.6783 (t0) REVERT: L 399 ARG cc_start: 0.6470 (mtt90) cc_final: 0.5591 (mtm-85) REVERT: L 417 GLU cc_start: 0.5492 (mt-10) cc_final: 0.4157 (mm-30) REVERT: L 420 GLU cc_start: 0.6202 (mt-10) cc_final: 0.4968 (tm-30) REVERT: L 425 MET cc_start: 0.6791 (mmm) cc_final: 0.6290 (mmp) REVERT: N 48 LYS cc_start: 0.6549 (mmtp) cc_final: 0.5915 (mmtp) REVERT: N 57 GLU cc_start: 0.7440 (mm-30) cc_final: 0.7235 (mm-30) REVERT: N 62 ILE cc_start: 0.6585 (pt) cc_final: 0.6085 (mm) REVERT: N 63 GLU cc_start: 0.6306 (pt0) cc_final: 0.5801 (mt-10) REVERT: N 67 MET cc_start: 0.7720 (mtt) cc_final: 0.7148 (mtt) REVERT: N 86 ARG cc_start: 0.6650 (mmm-85) cc_final: 0.6302 (mmm-85) REVERT: N 115 LYS cc_start: 0.6315 (tppt) cc_final: 0.6011 (mptt) REVERT: N 116 GLU cc_start: 0.6845 (pt0) cc_final: 0.6599 (pt0) REVERT: N 156 ASP cc_start: 0.7021 (OUTLIER) cc_final: 0.6580 (m-30) REVERT: N 182 GLU cc_start: 0.6375 (tm-30) cc_final: 0.5723 (tp30) REVERT: N 197 PHE cc_start: 0.6655 (OUTLIER) cc_final: 0.5235 (m-80) REVERT: N 221 ARG cc_start: 0.5580 (ttm110) cc_final: 0.5067 (ttm-80) REVERT: N 258 ASP cc_start: 0.6677 (t0) cc_final: 0.6079 (t0) REVERT: N 260 THR cc_start: 0.7010 (OUTLIER) cc_final: 0.6797 (p) REVERT: N 278 LYS cc_start: 0.6933 (ttmm) cc_final: 0.6722 (tppt) REVERT: N 313 ASN cc_start: 0.7507 (t0) cc_final: 0.6979 (t0) REVERT: N 392 GLU cc_start: 0.5493 (mt-10) cc_final: 0.5097 (tt0) REVERT: N 399 ARG cc_start: 0.6381 (mtt90) cc_final: 0.5651 (mtm-85) REVERT: N 417 GLU cc_start: 0.5419 (mt-10) cc_final: 0.4034 (mm-30) REVERT: N 420 GLU cc_start: 0.5899 (mm-30) cc_final: 0.5176 (tp30) REVERT: S 48 LYS cc_start: 0.6447 (mmtp) cc_final: 0.6026 (mmtp) REVERT: S 57 GLU cc_start: 0.7494 (mm-30) cc_final: 0.6958 (mp0) REVERT: S 62 ILE cc_start: 0.6784 (pt) cc_final: 0.6239 (mm) REVERT: S 63 GLU cc_start: 0.6256 (pt0) cc_final: 0.5857 (mt-10) REVERT: S 86 ARG cc_start: 0.6478 (mmm-85) cc_final: 0.5750 (mmm-85) REVERT: S 167 ARG cc_start: 0.6570 (ttp-110) cc_final: 0.6338 (ttp-110) REVERT: S 168 ARG cc_start: 0.6243 (ttp80) cc_final: 0.5983 (mtm-85) REVERT: S 176 GLU cc_start: 0.6752 (tt0) cc_final: 0.6481 (tt0) REVERT: S 177 MET cc_start: 0.6717 (ttm) cc_final: 0.6449 (mtp) REVERT: S 197 PHE cc_start: 0.6580 (OUTLIER) cc_final: 0.6229 (m-80) REVERT: S 221 ARG cc_start: 0.5744 (ttm110) cc_final: 0.5478 (ttp-110) REVERT: S 258 ASP cc_start: 0.6862 (t0) cc_final: 0.6187 (t0) REVERT: S 260 THR cc_start: 0.7104 (OUTLIER) cc_final: 0.6883 (p) REVERT: S 313 ASN cc_start: 0.7692 (t0) cc_final: 0.7333 (t0) REVERT: S 392 GLU cc_start: 0.5577 (mt-10) cc_final: 0.5093 (tt0) REVERT: S 399 ARG cc_start: 0.6176 (mtt90) cc_final: 0.5474 (mtm-85) REVERT: S 417 GLU cc_start: 0.5402 (mt-10) cc_final: 0.4003 (mm-30) REVERT: S 420 GLU cc_start: 0.6202 (mm-30) cc_final: 0.5429 (tp30) REVERT: S 424 ASP cc_start: 0.6751 (t70) cc_final: 0.6336 (t70) REVERT: S 425 MET cc_start: 0.6467 (mmm) cc_final: 0.5990 (mmp) REVERT: T 15 GLU cc_start: 0.5780 (mm-30) cc_final: 0.5465 (mm-30) REVERT: T 35 GLU cc_start: 0.6989 (tp30) cc_final: 0.6743 (tp30) REVERT: T 36 ILE cc_start: 0.5091 (OUTLIER) cc_final: 0.4873 (tp) REVERT: T 42 GLU cc_start: 0.5131 (mp0) cc_final: 0.4925 (mp0) REVERT: T 48 LYS cc_start: 0.6293 (mmtp) cc_final: 0.5685 (mmtp) REVERT: T 57 GLU cc_start: 0.7362 (mm-30) cc_final: 0.7066 (mp0) REVERT: T 63 GLU cc_start: 0.6299 (pt0) cc_final: 0.5761 (mt-10) REVERT: T 72 ASP cc_start: 0.6265 (t0) cc_final: 0.5729 (t70) REVERT: T 86 ARG cc_start: 0.6554 (mmm-85) cc_final: 0.6280 (mmm-85) REVERT: T 116 GLU cc_start: 0.6899 (pt0) cc_final: 0.6665 (pt0) REVERT: T 180 GLU cc_start: 0.6663 (mt-10) cc_final: 0.6283 (mt-10) REVERT: T 182 GLU cc_start: 0.6623 (mm-30) cc_final: 0.6071 (tp30) REVERT: T 221 ARG cc_start: 0.5621 (ttm110) cc_final: 0.5189 (ttp-110) REVERT: T 258 ASP cc_start: 0.7093 (t0) cc_final: 0.6425 (t0) REVERT: T 314 ARG cc_start: 0.6318 (tpt170) cc_final: 0.5967 (tpt170) REVERT: T 392 GLU cc_start: 0.5559 (mt-10) cc_final: 0.5081 (tt0) REVERT: T 399 ARG cc_start: 0.6390 (mtt90) cc_final: 0.5588 (mtm-85) REVERT: T 417 GLU cc_start: 0.5282 (mt-10) cc_final: 0.3953 (mm-30) REVERT: T 420 GLU cc_start: 0.6091 (mt-10) cc_final: 0.5233 (tm-30) REVERT: U 26 ASP cc_start: 0.6496 (p0) cc_final: 0.6271 (p0) REVERT: U 48 LYS cc_start: 0.6401 (mmtp) cc_final: 0.5764 (mmtp) REVERT: U 62 ILE cc_start: 0.6718 (pt) cc_final: 0.6082 (mm) REVERT: U 63 GLU cc_start: 0.6398 (pt0) cc_final: 0.5901 (mt-10) REVERT: U 72 ASP cc_start: 0.6161 (t0) cc_final: 0.5942 (t0) REVERT: U 86 ARG cc_start: 0.6452 (mmm-85) cc_final: 0.6238 (mmm160) REVERT: U 115 LYS cc_start: 0.6387 (tppt) cc_final: 0.6127 (mptt) REVERT: U 116 GLU cc_start: 0.7039 (pt0) cc_final: 0.6809 (pt0) REVERT: U 143 ASP cc_start: 0.6188 (m-30) cc_final: 0.5909 (m-30) REVERT: U 173 LYS cc_start: 0.5499 (mptm) cc_final: 0.5220 (mmtt) REVERT: U 182 GLU cc_start: 0.6516 (mm-30) cc_final: 0.6313 (mt-10) REVERT: U 198 LYS cc_start: 0.6683 (mtpp) cc_final: 0.6127 (mtpt) REVERT: U 221 ARG cc_start: 0.5629 (ttm110) cc_final: 0.5426 (ttm110) REVERT: U 258 ASP cc_start: 0.6873 (t0) cc_final: 0.6355 (t0) REVERT: U 358 ARG cc_start: 0.6479 (mtm110) cc_final: 0.6141 (mtm180) REVERT: U 392 GLU cc_start: 0.5773 (mt-10) cc_final: 0.5356 (tt0) REVERT: U 399 ARG cc_start: 0.6297 (mtt90) cc_final: 0.5601 (mtm-85) REVERT: U 416 TYR cc_start: 0.6514 (t80) cc_final: 0.6312 (t80) REVERT: U 417 GLU cc_start: 0.5478 (mt-10) cc_final: 0.4101 (mm-30) REVERT: U 420 GLU cc_start: 0.6315 (OUTLIER) cc_final: 0.5504 (tp30) REVERT: U 425 MET cc_start: 0.6536 (mmm) cc_final: 0.6029 (mmp) REVERT: V 35 GLU cc_start: 0.7042 (tp30) cc_final: 0.6741 (mm-30) REVERT: V 48 LYS cc_start: 0.6262 (mmtp) cc_final: 0.5842 (mmtm) REVERT: V 57 GLU cc_start: 0.7396 (mm-30) cc_final: 0.7166 (mp0) REVERT: V 62 ILE cc_start: 0.6625 (tp) cc_final: 0.6208 (mm) REVERT: V 63 GLU cc_start: 0.6113 (pt0) cc_final: 0.5887 (mt-10) REVERT: V 72 ASP cc_start: 0.6168 (t0) cc_final: 0.5608 (t70) REVERT: V 86 ARG cc_start: 0.6566 (mmm-85) cc_final: 0.6352 (mmm160) REVERT: V 116 GLU cc_start: 0.6756 (pt0) cc_final: 0.6489 (pt0) REVERT: V 123 THR cc_start: 0.7448 (m) cc_final: 0.6928 (p) REVERT: V 173 LYS cc_start: 0.5734 (mptm) cc_final: 0.5463 (mmtt) REVERT: V 201 ASP cc_start: 0.5008 (p0) cc_final: 0.4763 (p0) REVERT: V 258 ASP cc_start: 0.6730 (t0) cc_final: 0.6350 (t0) REVERT: V 358 ARG cc_start: 0.6608 (mtm110) cc_final: 0.6213 (mtm110) REVERT: V 392 GLU cc_start: 0.5731 (mt-10) cc_final: 0.5283 (tt0) REVERT: V 399 ARG cc_start: 0.6637 (mtt90) cc_final: 0.5684 (mtm-85) REVERT: V 416 TYR cc_start: 0.6305 (t80) cc_final: 0.6102 (t80) REVERT: V 417 GLU cc_start: 0.5112 (mt-10) cc_final: 0.3802 (mm-30) REVERT: V 420 GLU cc_start: 0.5931 (OUTLIER) cc_final: 0.5348 (tp30) REVERT: Y 35 GLU cc_start: 0.7013 (tp30) cc_final: 0.6774 (mm-30) REVERT: Y 48 LYS cc_start: 0.6245 (mmtp) cc_final: 0.5754 (mmtp) REVERT: Y 57 GLU cc_start: 0.7391 (mm-30) cc_final: 0.7042 (mp0) REVERT: Y 62 ILE cc_start: 0.6559 (tp) cc_final: 0.6221 (mm) REVERT: Y 72 ASP cc_start: 0.6186 (t0) cc_final: 0.5659 (t70) REVERT: Y 86 ARG cc_start: 0.6559 (mmm-85) cc_final: 0.6349 (mmm160) REVERT: Y 116 GLU cc_start: 0.6730 (pt0) cc_final: 0.6468 (pt0) REVERT: Y 123 THR cc_start: 0.7448 (m) cc_final: 0.6926 (p) REVERT: Y 173 LYS cc_start: 0.5745 (mptm) cc_final: 0.5477 (mmtt) REVERT: Y 182 GLU cc_start: 0.6427 (tt0) cc_final: 0.5518 (tp30) REVERT: Y 242 MET cc_start: 0.6515 (ttp) cc_final: 0.6313 (ttp) REVERT: Y 258 ASP cc_start: 0.6804 (t0) cc_final: 0.6385 (t0) REVERT: Y 358 ARG cc_start: 0.6670 (mtm110) cc_final: 0.6194 (mtm110) REVERT: Y 399 ARG cc_start: 0.6665 (mtt90) cc_final: 0.5725 (mtm-85) REVERT: Y 416 TYR cc_start: 0.6329 (t80) cc_final: 0.6127 (t80) REVERT: Y 417 GLU cc_start: 0.5108 (mt-10) cc_final: 0.3793 (mm-30) REVERT: Z 15 GLU cc_start: 0.5736 (mm-30) cc_final: 0.5456 (mm-30) REVERT: Z 32 LYS cc_start: 0.7039 (mmtp) cc_final: 0.6766 (mmtt) REVERT: Z 35 GLU cc_start: 0.6992 (tp30) cc_final: 0.6726 (tp30) REVERT: Z 42 GLU cc_start: 0.5131 (mp0) cc_final: 0.4921 (mp0) REVERT: Z 48 LYS cc_start: 0.6303 (mmtp) cc_final: 0.5673 (mmtp) REVERT: Z 57 GLU cc_start: 0.7358 (mm-30) cc_final: 0.7066 (mp0) REVERT: Z 63 GLU cc_start: 0.6277 (pt0) cc_final: 0.5755 (mt-10) REVERT: Z 72 ASP cc_start: 0.6253 (t0) cc_final: 0.5684 (t70) REVERT: Z 86 ARG cc_start: 0.6687 (mmm-85) cc_final: 0.6474 (mmm-85) REVERT: Z 116 GLU cc_start: 0.6897 (pt0) cc_final: 0.6668 (pt0) REVERT: Z 180 GLU cc_start: 0.6617 (mt-10) cc_final: 0.6196 (mt-10) REVERT: Z 182 GLU cc_start: 0.6627 (mm-30) cc_final: 0.5995 (tp30) REVERT: Z 201 ASP cc_start: 0.4779 (p0) cc_final: 0.4486 (p0) REVERT: Z 221 ARG cc_start: 0.5479 (ttm110) cc_final: 0.5025 (ttp-110) REVERT: Z 242 MET cc_start: 0.6212 (ttp) cc_final: 0.5981 (ttp) REVERT: Z 258 ASP cc_start: 0.7148 (t0) cc_final: 0.6439 (t0) REVERT: Z 313 ASN cc_start: 0.7540 (t0) cc_final: 0.6907 (t0) REVERT: Z 314 ARG cc_start: 0.6213 (tpt170) cc_final: 0.5738 (tpt170) REVERT: Z 392 GLU cc_start: 0.5556 (mt-10) cc_final: 0.5090 (tt0) REVERT: Z 399 ARG cc_start: 0.6446 (mtt90) cc_final: 0.5652 (mtm-85) REVERT: Z 417 GLU cc_start: 0.5289 (mt-10) cc_final: 0.3969 (mm-30) REVERT: Z 420 GLU cc_start: 0.6151 (mt-10) cc_final: 0.5298 (tm-30) REVERT: Z 425 MET cc_start: 0.6607 (mmp) cc_final: 0.6376 (mmp) REVERT: b 26 ASP cc_start: 0.6485 (p0) cc_final: 0.6259 (p0) REVERT: b 35 GLU cc_start: 0.7009 (tp30) cc_final: 0.6629 (mm-30) REVERT: b 48 LYS cc_start: 0.6362 (mmtp) cc_final: 0.5710 (mmtp) REVERT: b 62 ILE cc_start: 0.6651 (pt) cc_final: 0.6037 (mm) REVERT: b 63 GLU cc_start: 0.6239 (pt0) cc_final: 0.5813 (mt-10) REVERT: b 72 ASP cc_start: 0.6167 (t0) cc_final: 0.5947 (t0) REVERT: b 86 ARG cc_start: 0.6487 (mmm-85) cc_final: 0.5750 (mmm-85) REVERT: b 115 LYS cc_start: 0.6381 (tppt) cc_final: 0.6124 (mptt) REVERT: b 116 GLU cc_start: 0.7038 (pt0) cc_final: 0.6796 (pt0) REVERT: b 143 ASP cc_start: 0.6204 (m-30) cc_final: 0.5948 (m-30) REVERT: b 173 LYS cc_start: 0.5544 (mptm) cc_final: 0.5279 (mmtt) REVERT: b 176 GLU cc_start: 0.6644 (tt0) cc_final: 0.6236 (tt0) REVERT: b 182 GLU cc_start: 0.6490 (mm-30) cc_final: 0.6261 (mt-10) REVERT: b 198 LYS cc_start: 0.6707 (mtpp) cc_final: 0.6166 (mtpt) REVERT: b 258 ASP cc_start: 0.6881 (t0) cc_final: 0.6400 (t0) REVERT: b 358 ARG cc_start: 0.6501 (mtm110) cc_final: 0.6145 (mtm180) REVERT: b 392 GLU cc_start: 0.5723 (mt-10) cc_final: 0.5323 (tt0) REVERT: b 399 ARG cc_start: 0.6285 (mtt90) cc_final: 0.5591 (mtm-85) REVERT: b 409 ASP cc_start: 0.7061 (m-30) cc_final: 0.6754 (m-30) REVERT: b 417 GLU cc_start: 0.5421 (mt-10) cc_final: 0.4058 (mm-30) REVERT: b 420 GLU cc_start: 0.6312 (OUTLIER) cc_final: 0.5521 (tp30) REVERT: b 425 MET cc_start: 0.6565 (mmm) cc_final: 0.6060 (mmp) outliers start: 107 outliers final: 10 residues processed: 1209 average time/residue: 1.5879 time to fit residues: 2313.9044 Evaluate side-chains 975 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 31 poor density : 944 time to evaluate : 4.369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 156 ASP Chi-restraints excluded: chain B residue 182 GLU Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain F residue 188 VAL Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 260 THR Chi-restraints excluded: chain G residue 4 GLN Chi-restraints excluded: chain J residue 150 ASP Chi-restraints excluded: chain J residue 154 TYR Chi-restraints excluded: chain J residue 156 ASP Chi-restraints excluded: chain J residue 182 GLU Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 260 THR Chi-restraints excluded: chain K residue 424 ASP Chi-restraints excluded: chain N residue 156 ASP Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain N residue 260 THR Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 197 PHE Chi-restraints excluded: chain S residue 260 THR Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain U residue 420 GLU Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 424 ASP Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 424 ASP Chi-restraints excluded: chain b residue 420 GLU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 630 random chunks: chunk 531 optimal weight: 4.9990 chunk 477 optimal weight: 6.9990 chunk 264 optimal weight: 0.9980 chunk 163 optimal weight: 10.0000 chunk 322 optimal weight: 0.0020 chunk 255 optimal weight: 0.7980 chunk 493 optimal weight: 4.9990 chunk 191 optimal weight: 4.9990 chunk 300 optimal weight: 5.9990 chunk 367 optimal weight: 6.9990 chunk 572 optimal weight: 4.9990 overall best weight: 2.3592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 16 ASN B 33 ASN B 193 HIS B 210 GLN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 210 GLN D 313 ASN F 16 ASN F 210 GLN J 33 ASN J 210 GLN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 16 ASN K 210 GLN ** L 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 210 GLN ** L 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 16 ASN N 33 ASN N 185 HIS N 193 HIS N 210 GLN S 16 ASN S 210 GLN T 16 ASN T 33 ASN T 210 GLN ** T 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 267 GLN U 16 ASN ** U 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 210 GLN U 313 ASN V 210 GLN Y 210 GLN Z 16 ASN Z 33 ASN Z 210 GLN Z 267 GLN b 16 ASN b 33 ASN b 192 GLN b 210 GLN ** b 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 37 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6518 moved from start: 0.1576 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 50596 Z= 0.242 Angle : 0.538 4.841 68656 Z= 0.290 Chirality : 0.043 0.157 7518 Planarity : 0.004 0.039 8988 Dihedral : 5.994 59.866 7035 Min Nonbonded Distance : 1.845 Molprobity Statistics. All-atom Clashscore : 14.16 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.83 % Favored : 95.16 % Rotamer: Outliers : 5.14 % Allowed : 17.30 % Favored : 77.57 % 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: 0.15 (0.10), residues: 6258 helix: 1.16 (0.10), residues: 2520 sheet: -0.59 (0.16), residues: 882 loop : -0.55 (0.11), residues: 2856 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.012 0.002 TRP Y 423 HIS 0.008 0.002 HIS Z 243 PHE 0.016 0.002 PHE J 197 TYR 0.024 0.002 TYR b 294 ARG 0.004 0.001 ARG T 399 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1209 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 261 poor density : 948 time to evaluate : 4.329 Fit side-chains revert: symmetry clash REVERT: B 7 ASP cc_start: 0.5637 (m-30) cc_final: 0.5272 (m-30) REVERT: B 26 ASP cc_start: 0.6967 (p0) cc_final: 0.6670 (p0) REVERT: B 35 GLU cc_start: 0.6986 (OUTLIER) cc_final: 0.5859 (tp30) REVERT: B 42 GLU cc_start: 0.5685 (mp0) cc_final: 0.4867 (mp0) REVERT: B 48 LYS cc_start: 0.6546 (mmtp) cc_final: 0.6198 (mmtm) REVERT: B 62 ILE cc_start: 0.6625 (pt) cc_final: 0.6307 (mt) REVERT: B 63 GLU cc_start: 0.6695 (pt0) cc_final: 0.5840 (mt-10) REVERT: B 72 ASP cc_start: 0.6031 (t0) cc_final: 0.5468 (t70) REVERT: B 86 ARG cc_start: 0.6643 (mmm-85) cc_final: 0.6255 (mmm-85) REVERT: B 221 ARG cc_start: 0.5769 (ttm110) cc_final: 0.5341 (ttp-110) REVERT: B 317 MET cc_start: 0.7543 (OUTLIER) cc_final: 0.7328 (tpt) REVERT: B 326 LEU cc_start: 0.7052 (OUTLIER) cc_final: 0.6787 (mp) REVERT: B 334 ASN cc_start: 0.5920 (OUTLIER) cc_final: 0.5714 (m-40) REVERT: B 359 GLN cc_start: 0.6753 (OUTLIER) cc_final: 0.6407 (mt0) REVERT: B 392 GLU cc_start: 0.5582 (mt-10) cc_final: 0.5128 (tt0) REVERT: B 399 ARG cc_start: 0.5807 (mtt90) cc_final: 0.5054 (mtm-85) REVERT: B 409 ASP cc_start: 0.6932 (m-30) cc_final: 0.6681 (m-30) REVERT: B 416 TYR cc_start: 0.6474 (t80) cc_final: 0.6126 (t80) REVERT: B 417 GLU cc_start: 0.5487 (mt-10) cc_final: 0.4151 (mm-30) REVERT: B 420 GLU cc_start: 0.5827 (OUTLIER) cc_final: 0.5275 (mm-30) REVERT: B 425 MET cc_start: 0.6425 (mmt) cc_final: 0.5808 (mmp) REVERT: D 7 ASP cc_start: 0.5598 (m-30) cc_final: 0.5156 (m-30) REVERT: D 15 GLU cc_start: 0.6300 (OUTLIER) cc_final: 0.5776 (mm-30) REVERT: D 48 LYS cc_start: 0.6463 (mmtp) cc_final: 0.6063 (mmtm) REVERT: D 50 MET cc_start: 0.6341 (OUTLIER) cc_final: 0.5807 (mmm) REVERT: D 57 GLU cc_start: 0.7330 (mm-30) cc_final: 0.6774 (mp0) REVERT: D 62 ILE cc_start: 0.6742 (tp) cc_final: 0.6434 (mt) REVERT: D 63 GLU cc_start: 0.6498 (pt0) cc_final: 0.5765 (mt-10) REVERT: D 72 ASP cc_start: 0.6434 (t0) cc_final: 0.6026 (t0) REVERT: D 116 GLU cc_start: 0.6544 (pt0) cc_final: 0.6304 (pt0) REVERT: D 143 ASP cc_start: 0.6241 (m-30) cc_final: 0.5629 (m-30) REVERT: D 168 ARG cc_start: 0.6388 (ttp80) cc_final: 0.5986 (mtm-85) REVERT: D 176 GLU cc_start: 0.6632 (tt0) cc_final: 0.6267 (tt0) REVERT: D 197 PHE cc_start: 0.6560 (OUTLIER) cc_final: 0.5930 (m-80) REVERT: D 222 GLN cc_start: 0.6476 (OUTLIER) cc_final: 0.6113 (mt0) REVERT: D 258 ASP cc_start: 0.6734 (t0) cc_final: 0.6071 (t0) REVERT: D 359 GLN cc_start: 0.7064 (OUTLIER) cc_final: 0.6303 (mt0) REVERT: D 399 ARG cc_start: 0.5952 (mtt90) cc_final: 0.5225 (mtm-85) REVERT: D 409 ASP cc_start: 0.7122 (m-30) cc_final: 0.6886 (m-30) REVERT: D 417 GLU cc_start: 0.5497 (mt-10) cc_final: 0.4161 (mm-30) REVERT: D 420 GLU cc_start: 0.6012 (mt-10) cc_final: 0.4943 (tm-30) REVERT: D 425 MET cc_start: 0.6656 (mmm) cc_final: 0.6240 (mmp) REVERT: F 7 ASP cc_start: 0.5564 (m-30) cc_final: 0.5214 (m-30) REVERT: F 48 LYS cc_start: 0.6895 (mmtp) cc_final: 0.6437 (mmtm) REVERT: F 50 MET cc_start: 0.6312 (mtm) cc_final: 0.5860 (mmm) REVERT: F 57 GLU cc_start: 0.7157 (mm-30) cc_final: 0.6801 (mm-30) REVERT: F 62 ILE cc_start: 0.6630 (pt) cc_final: 0.6108 (mm) REVERT: F 63 GLU cc_start: 0.6644 (pt0) cc_final: 0.5893 (mt-10) REVERT: F 86 ARG cc_start: 0.6687 (mmm-85) cc_final: 0.6326 (mmm-85) REVERT: F 116 GLU cc_start: 0.6774 (pt0) cc_final: 0.6404 (pt0) REVERT: F 168 ARG cc_start: 0.6222 (ttp80) cc_final: 0.5762 (mtm-85) REVERT: F 180 GLU cc_start: 0.6790 (mt-10) cc_final: 0.6469 (mt-10) REVERT: F 221 ARG cc_start: 0.5639 (ttm110) cc_final: 0.5164 (ttm-80) REVERT: F 359 GLN cc_start: 0.6676 (OUTLIER) cc_final: 0.6475 (mt0) REVERT: F 392 GLU cc_start: 0.5714 (mt-10) cc_final: 0.5282 (tt0) REVERT: F 399 ARG cc_start: 0.6283 (mtt90) cc_final: 0.5574 (mtm-85) REVERT: F 417 GLU cc_start: 0.5488 (mt-10) cc_final: 0.4110 (mm-30) REVERT: F 420 GLU cc_start: 0.5810 (OUTLIER) cc_final: 0.5072 (tp30) REVERT: F 424 ASP cc_start: 0.6791 (OUTLIER) cc_final: 0.6542 (t70) REVERT: J 7 ASP cc_start: 0.5635 (m-30) cc_final: 0.5272 (m-30) REVERT: J 26 ASP cc_start: 0.6975 (p0) cc_final: 0.6686 (p0) REVERT: J 35 GLU cc_start: 0.6940 (OUTLIER) cc_final: 0.5804 (tp30) REVERT: J 42 GLU cc_start: 0.5666 (mp0) cc_final: 0.4850 (mp0) REVERT: J 48 LYS cc_start: 0.6519 (mmtp) cc_final: 0.6169 (mmtm) REVERT: J 57 GLU cc_start: 0.6799 (OUTLIER) cc_final: 0.6386 (mm-30) REVERT: J 62 ILE cc_start: 0.6638 (pt) cc_final: 0.6311 (mt) REVERT: J 63 GLU cc_start: 0.6685 (pt0) cc_final: 0.5833 (mt-10) REVERT: J 72 ASP cc_start: 0.6022 (t0) cc_final: 0.5462 (t70) REVERT: J 86 ARG cc_start: 0.6707 (mmm-85) cc_final: 0.6064 (mmm-85) REVERT: J 125 MET cc_start: 0.7811 (ttt) cc_final: 0.7458 (ttt) REVERT: J 168 ARG cc_start: 0.6217 (mtm110) cc_final: 0.5713 (mtm-85) REVERT: J 182 GLU cc_start: 0.6545 (OUTLIER) cc_final: 0.5962 (tp30) REVERT: J 221 ARG cc_start: 0.5790 (ttm110) cc_final: 0.5363 (ttp-110) REVERT: J 317 MET cc_start: 0.7555 (OUTLIER) cc_final: 0.7345 (tpt) REVERT: J 326 LEU cc_start: 0.7054 (OUTLIER) cc_final: 0.6789 (mp) REVERT: J 392 GLU cc_start: 0.5594 (mt-10) cc_final: 0.5132 (tt0) REVERT: J 399 ARG cc_start: 0.5826 (mtt90) cc_final: 0.5074 (mtm-85) REVERT: J 409 ASP cc_start: 0.6938 (m-30) cc_final: 0.6686 (m-30) REVERT: J 416 TYR cc_start: 0.6487 (t80) cc_final: 0.6140 (t80) REVERT: J 417 GLU cc_start: 0.5504 (mt-10) cc_final: 0.4166 (mm-30) REVERT: J 420 GLU cc_start: 0.5833 (OUTLIER) cc_final: 0.5285 (mm-30) REVERT: J 425 MET cc_start: 0.6425 (mmt) cc_final: 0.5809 (mmp) REVERT: K 7 ASP cc_start: 0.5792 (m-30) cc_final: 0.5575 (m-30) REVERT: K 15 GLU cc_start: 0.6197 (mm-30) cc_final: 0.5521 (mm-30) REVERT: K 48 LYS cc_start: 0.6405 (mmtp) cc_final: 0.5873 (mmtm) REVERT: K 57 GLU cc_start: 0.7220 (mm-30) cc_final: 0.6702 (mp0) REVERT: K 62 ILE cc_start: 0.6795 (pt) cc_final: 0.6313 (mm) REVERT: K 63 GLU cc_start: 0.6410 (pt0) cc_final: 0.5853 (mt-10) REVERT: K 67 MET cc_start: 0.7735 (OUTLIER) cc_final: 0.5895 (mmt) REVERT: K 86 ARG cc_start: 0.6336 (mmm-85) cc_final: 0.5951 (mmm-85) REVERT: K 118 GLU cc_start: 0.6334 (OUTLIER) cc_final: 0.6088 (tt0) REVERT: K 147 GLU cc_start: 0.6112 (OUTLIER) cc_final: 0.5860 (tt0) REVERT: K 221 ARG cc_start: 0.5751 (ttm110) cc_final: 0.5351 (ttm-80) REVERT: K 222 GLN cc_start: 0.6385 (mt0) cc_final: 0.6087 (mt0) REVERT: K 258 ASP cc_start: 0.6709 (t0) cc_final: 0.6046 (t0) REVERT: K 392 GLU cc_start: 0.5588 (mt-10) cc_final: 0.5178 (tt0) REVERT: K 399 ARG cc_start: 0.6031 (mtt90) cc_final: 0.5467 (mtm180) REVERT: K 405 ASP cc_start: 0.6059 (m-30) cc_final: 0.5800 (m-30) REVERT: K 417 GLU cc_start: 0.5334 (mt-10) cc_final: 0.3952 (mm-30) REVERT: K 420 GLU cc_start: 0.6040 (OUTLIER) cc_final: 0.5244 (tp30) REVERT: K 424 ASP cc_start: 0.6759 (t0) cc_final: 0.6386 (t70) REVERT: K 425 MET cc_start: 0.6391 (mmm) cc_final: 0.5902 (mmp) REVERT: L 7 ASP cc_start: 0.5611 (m-30) cc_final: 0.5138 (m-30) REVERT: L 15 GLU cc_start: 0.5944 (mm-30) cc_final: 0.5538 (mm-30) REVERT: L 48 LYS cc_start: 0.6475 (mmtp) cc_final: 0.6089 (mmtm) REVERT: L 57 GLU cc_start: 0.7311 (mm-30) cc_final: 0.6754 (mp0) REVERT: L 62 ILE cc_start: 0.6661 (tp) cc_final: 0.6374 (mt) REVERT: L 63 GLU cc_start: 0.6479 (pt0) cc_final: 0.5773 (mt-10) REVERT: L 72 ASP cc_start: 0.6434 (t0) cc_final: 0.6028 (t0) REVERT: L 116 GLU cc_start: 0.6578 (pt0) cc_final: 0.6351 (pt0) REVERT: L 143 ASP cc_start: 0.6124 (m-30) cc_final: 0.5528 (m-30) REVERT: L 168 ARG cc_start: 0.6120 (ttp80) cc_final: 0.5763 (mtm-85) REVERT: L 197 PHE cc_start: 0.6552 (OUTLIER) cc_final: 0.5917 (m-80) REVERT: L 222 GLN cc_start: 0.6444 (OUTLIER) cc_final: 0.6108 (mt0) REVERT: L 258 ASP cc_start: 0.6706 (t0) cc_final: 0.6062 (t0) REVERT: L 399 ARG cc_start: 0.6229 (mtt90) cc_final: 0.5343 (mtm-85) REVERT: L 409 ASP cc_start: 0.7099 (m-30) cc_final: 0.6848 (m-30) REVERT: L 417 GLU cc_start: 0.5472 (mt-10) cc_final: 0.4138 (mm-30) REVERT: L 420 GLU cc_start: 0.6018 (mt-10) cc_final: 0.4931 (tm-30) REVERT: L 425 MET cc_start: 0.6658 (mmm) cc_final: 0.6231 (mmp) REVERT: N 7 ASP cc_start: 0.5528 (m-30) cc_final: 0.5180 (m-30) REVERT: N 48 LYS cc_start: 0.6885 (mmtp) cc_final: 0.6426 (mmtm) REVERT: N 50 MET cc_start: 0.6307 (mtm) cc_final: 0.5854 (mmm) REVERT: N 57 GLU cc_start: 0.7154 (mm-30) cc_final: 0.6798 (mm-30) REVERT: N 62 ILE cc_start: 0.6722 (pt) cc_final: 0.6286 (mt) REVERT: N 63 GLU cc_start: 0.6626 (pt0) cc_final: 0.5848 (mt-10) REVERT: N 86 ARG cc_start: 0.6676 (mmm-85) cc_final: 0.6314 (mmm-85) REVERT: N 116 GLU cc_start: 0.6774 (pt0) cc_final: 0.6404 (pt0) REVERT: N 156 ASP cc_start: 0.6845 (m-30) cc_final: 0.6487 (m-30) REVERT: N 182 GLU cc_start: 0.6578 (tm-30) cc_final: 0.5839 (tp30) REVERT: N 221 ARG cc_start: 0.5655 (ttm110) cc_final: 0.5178 (ttm-80) REVERT: N 392 GLU cc_start: 0.5700 (mt-10) cc_final: 0.5268 (tt0) REVERT: N 399 ARG cc_start: 0.6249 (mtt90) cc_final: 0.5535 (mtm-85) REVERT: N 417 GLU cc_start: 0.5484 (mt-10) cc_final: 0.4106 (mm-30) REVERT: N 420 GLU cc_start: 0.5812 (OUTLIER) cc_final: 0.5073 (tp30) REVERT: N 424 ASP cc_start: 0.6779 (OUTLIER) cc_final: 0.6530 (t70) REVERT: S 7 ASP cc_start: 0.5750 (m-30) cc_final: 0.5533 (m-30) REVERT: S 48 LYS cc_start: 0.6438 (mmtp) cc_final: 0.5867 (mmtm) REVERT: S 57 GLU cc_start: 0.7228 (mm-30) cc_final: 0.6716 (mp0) REVERT: S 62 ILE cc_start: 0.6815 (pt) cc_final: 0.6272 (mm) REVERT: S 63 GLU cc_start: 0.6516 (pt0) cc_final: 0.5834 (mt-10) REVERT: S 67 MET cc_start: 0.7752 (OUTLIER) cc_final: 0.5908 (mmt) REVERT: S 86 ARG cc_start: 0.6338 (mmm-85) cc_final: 0.6029 (mmm-85) REVERT: S 118 GLU cc_start: 0.6343 (OUTLIER) cc_final: 0.6110 (tt0) REVERT: S 168 ARG cc_start: 0.6007 (ttp80) cc_final: 0.5805 (mtm-85) REVERT: S 221 ARG cc_start: 0.5711 (ttm110) cc_final: 0.5306 (ttm-80) REVERT: S 222 GLN cc_start: 0.6463 (mt0) cc_final: 0.6191 (mt0) REVERT: S 258 ASP cc_start: 0.6707 (t0) cc_final: 0.6082 (t0) REVERT: S 392 GLU cc_start: 0.5579 (mt-10) cc_final: 0.5165 (tt0) REVERT: S 399 ARG cc_start: 0.6014 (mtt90) cc_final: 0.5449 (mtm180) REVERT: S 405 ASP cc_start: 0.6046 (m-30) cc_final: 0.5784 (m-30) REVERT: S 417 GLU cc_start: 0.5346 (mt-10) cc_final: 0.3962 (mm-30) REVERT: S 420 GLU cc_start: 0.6028 (OUTLIER) cc_final: 0.5244 (tp30) REVERT: S 424 ASP cc_start: 0.6746 (OUTLIER) cc_final: 0.6359 (t70) REVERT: T 7 ASP cc_start: 0.5488 (m-30) cc_final: 0.5073 (m-30) REVERT: T 15 GLU cc_start: 0.5950 (mm-30) cc_final: 0.5527 (mm-30) REVERT: T 42 GLU cc_start: 0.4823 (mp0) cc_final: 0.4621 (mp0) REVERT: T 48 LYS cc_start: 0.6500 (mmtp) cc_final: 0.5901 (mmtp) REVERT: T 62 ILE cc_start: 0.6825 (pt) cc_final: 0.6446 (mt) REVERT: T 63 GLU cc_start: 0.6424 (pt0) cc_final: 0.5968 (mt-10) REVERT: T 72 ASP cc_start: 0.6129 (t0) cc_final: 0.5545 (t0) REVERT: T 86 ARG cc_start: 0.6836 (mmm-85) cc_final: 0.6510 (mmm-85) REVERT: T 115 LYS cc_start: 0.6010 (OUTLIER) cc_final: 0.5786 (ttmt) REVERT: T 118 GLU cc_start: 0.6175 (OUTLIER) cc_final: 0.5849 (tt0) REVERT: T 169 GLU cc_start: 0.6746 (OUTLIER) cc_final: 0.6540 (tp30) REVERT: T 180 GLU cc_start: 0.6624 (mt-10) cc_final: 0.6249 (mt-10) REVERT: T 182 GLU cc_start: 0.6676 (OUTLIER) cc_final: 0.6019 (tp30) REVERT: T 221 ARG cc_start: 0.5626 (ttm110) cc_final: 0.5242 (ttp-110) REVERT: T 258 ASP cc_start: 0.6967 (t0) cc_final: 0.6319 (t0) REVERT: T 313 ASN cc_start: 0.7483 (t0) cc_final: 0.6850 (t0) REVERT: T 314 ARG cc_start: 0.6023 (tpt170) cc_final: 0.5704 (tpt170) REVERT: T 392 GLU cc_start: 0.5672 (mt-10) cc_final: 0.5428 (tt0) REVERT: T 399 ARG cc_start: 0.6202 (mtt90) cc_final: 0.5368 (mtm-85) REVERT: T 417 GLU cc_start: 0.5189 (mt-10) cc_final: 0.3908 (mm-30) REVERT: T 420 GLU cc_start: 0.6130 (mt-10) cc_final: 0.5264 (tm-30) REVERT: T 424 ASP cc_start: 0.6689 (OUTLIER) cc_final: 0.6256 (t0) REVERT: U 7 ASP cc_start: 0.5661 (m-30) cc_final: 0.5200 (m-30) REVERT: U 15 GLU cc_start: 0.5915 (mm-30) cc_final: 0.5339 (mm-30) REVERT: U 26 ASP cc_start: 0.6468 (p0) cc_final: 0.6248 (p0) REVERT: U 48 LYS cc_start: 0.6367 (mmtp) cc_final: 0.5902 (mmtp) REVERT: U 62 ILE cc_start: 0.6968 (pt) cc_final: 0.6526 (mt) REVERT: U 63 GLU cc_start: 0.6511 (pt0) cc_final: 0.5940 (mt-10) REVERT: U 72 ASP cc_start: 0.6063 (t0) cc_final: 0.5554 (t70) REVERT: U 86 ARG cc_start: 0.6478 (mmm-85) cc_final: 0.6116 (mmm-85) REVERT: U 116 GLU cc_start: 0.6502 (pt0) cc_final: 0.6197 (pt0) REVERT: U 118 GLU cc_start: 0.6291 (OUTLIER) cc_final: 0.5904 (tt0) REVERT: U 143 ASP cc_start: 0.6270 (m-30) cc_final: 0.5994 (m-30) REVERT: U 168 ARG cc_start: 0.6196 (ttp80) cc_final: 0.5958 (mtm-85) REVERT: U 221 ARG cc_start: 0.5578 (ttm110) cc_final: 0.5309 (ttp-110) REVERT: U 358 ARG cc_start: 0.6508 (mtm110) cc_final: 0.6074 (mtm110) REVERT: U 370 ILE cc_start: 0.4738 (OUTLIER) cc_final: 0.4499 (mp) REVERT: U 392 GLU cc_start: 0.5870 (mt-10) cc_final: 0.5567 (tt0) REVERT: U 399 ARG cc_start: 0.6063 (mtt90) cc_final: 0.5438 (mtm-85) REVERT: U 417 GLU cc_start: 0.5421 (mt-10) cc_final: 0.4119 (mm-30) REVERT: U 420 GLU cc_start: 0.6270 (mm-30) cc_final: 0.5500 (tp30) REVERT: U 425 MET cc_start: 0.6517 (mmm) cc_final: 0.6087 (mmp) REVERT: V 7 ASP cc_start: 0.5698 (m-30) cc_final: 0.5282 (m-30) REVERT: V 15 GLU cc_start: 0.5934 (mm-30) cc_final: 0.5400 (mm-30) REVERT: V 35 GLU cc_start: 0.7127 (tp30) cc_final: 0.6826 (mm-30) REVERT: V 48 LYS cc_start: 0.6476 (mmtp) cc_final: 0.6054 (mmtm) REVERT: V 57 GLU cc_start: 0.7153 (mm-30) cc_final: 0.6698 (mm-30) REVERT: V 62 ILE cc_start: 0.6694 (tp) cc_final: 0.6284 (mm) REVERT: V 63 GLU cc_start: 0.6380 (pt0) cc_final: 0.5955 (mt-10) REVERT: V 67 MET cc_start: 0.7499 (OUTLIER) cc_final: 0.6364 (mtt) REVERT: V 72 ASP cc_start: 0.6128 (t0) cc_final: 0.5641 (t70) REVERT: V 123 THR cc_start: 0.7504 (m) cc_final: 0.7049 (p) REVERT: V 258 ASP cc_start: 0.6723 (t0) cc_final: 0.6344 (t0) REVERT: V 358 ARG cc_start: 0.6635 (mtm110) cc_final: 0.6302 (mtp85) REVERT: V 370 ILE cc_start: 0.4858 (OUTLIER) cc_final: 0.4605 (mp) REVERT: V 392 GLU cc_start: 0.5877 (mt-10) cc_final: 0.5451 (tt0) REVERT: V 399 ARG cc_start: 0.6075 (mtt90) cc_final: 0.5255 (mtm-85) REVERT: V 409 ASP cc_start: 0.6965 (m-30) cc_final: 0.6701 (m-30) REVERT: V 417 GLU cc_start: 0.5137 (mt-10) cc_final: 0.3806 (mm-30) REVERT: Y 7 ASP cc_start: 0.5717 (m-30) cc_final: 0.5316 (m-30) REVERT: Y 15 GLU cc_start: 0.5941 (mm-30) cc_final: 0.5408 (mm-30) REVERT: Y 35 GLU cc_start: 0.7092 (tp30) cc_final: 0.6819 (mm-30) REVERT: Y 48 LYS cc_start: 0.6375 (mmtp) cc_final: 0.5994 (mmtm) REVERT: Y 57 GLU cc_start: 0.7142 (mm-30) cc_final: 0.6691 (mm-30) REVERT: Y 62 ILE cc_start: 0.6680 (tp) cc_final: 0.6319 (mm) REVERT: Y 67 MET cc_start: 0.7535 (OUTLIER) cc_final: 0.6659 (mtt) REVERT: Y 72 ASP cc_start: 0.6164 (t0) cc_final: 0.5676 (t70) REVERT: Y 123 THR cc_start: 0.7474 (m) cc_final: 0.7026 (p) REVERT: Y 182 GLU cc_start: 0.6172 (tt0) cc_final: 0.5368 (tp30) REVERT: Y 258 ASP cc_start: 0.6822 (t0) cc_final: 0.6412 (t0) REVERT: Y 358 ARG cc_start: 0.6569 (mtm110) cc_final: 0.6281 (mtp85) REVERT: Y 370 ILE cc_start: 0.4801 (OUTLIER) cc_final: 0.4548 (mp) REVERT: Y 399 ARG cc_start: 0.6092 (mtt90) cc_final: 0.5254 (mtm-85) REVERT: Y 403 ILE cc_start: 0.6199 (OUTLIER) cc_final: 0.5991 (pp) REVERT: Y 409 ASP cc_start: 0.6946 (m-30) cc_final: 0.6693 (m-30) REVERT: Y 417 GLU cc_start: 0.5127 (mt-10) cc_final: 0.3795 (mm-30) REVERT: Y 420 GLU cc_start: 0.5637 (OUTLIER) cc_final: 0.5082 (tp30) REVERT: Z 7 ASP cc_start: 0.5361 (m-30) cc_final: 0.4943 (m-30) REVERT: Z 15 GLU cc_start: 0.5892 (mm-30) cc_final: 0.5459 (mm-30) REVERT: Z 35 GLU cc_start: 0.7067 (OUTLIER) cc_final: 0.6846 (tp30) REVERT: Z 42 GLU cc_start: 0.4821 (mp0) cc_final: 0.4620 (mp0) REVERT: Z 63 GLU cc_start: 0.6471 (pt0) cc_final: 0.5874 (mt-10) REVERT: Z 72 ASP cc_start: 0.6121 (t0) cc_final: 0.5514 (t0) REVERT: Z 86 ARG cc_start: 0.6818 (mmm-85) cc_final: 0.6474 (mmm-85) REVERT: Z 115 LYS cc_start: 0.6041 (OUTLIER) cc_final: 0.5803 (ttmt) REVERT: Z 180 GLU cc_start: 0.6613 (mt-10) cc_final: 0.6191 (mt-10) REVERT: Z 182 GLU cc_start: 0.6657 (OUTLIER) cc_final: 0.6022 (tp30) REVERT: Z 221 ARG cc_start: 0.5410 (ttm110) cc_final: 0.5030 (ttp-110) REVERT: Z 242 MET cc_start: 0.6224 (ttp) cc_final: 0.5987 (ttp) REVERT: Z 258 ASP cc_start: 0.7091 (t0) cc_final: 0.6456 (t0) REVERT: Z 314 ARG cc_start: 0.6075 (tpt170) cc_final: 0.5784 (tpt170) REVERT: Z 370 ILE cc_start: 0.4645 (OUTLIER) cc_final: 0.4371 (mp) REVERT: Z 392 GLU cc_start: 0.5678 (mt-10) cc_final: 0.5438 (tt0) REVERT: Z 399 ARG cc_start: 0.6262 (mtt90) cc_final: 0.5471 (mtm-85) REVERT: Z 409 ASP cc_start: 0.6887 (m-30) cc_final: 0.6676 (m-30) REVERT: Z 417 GLU cc_start: 0.5253 (mt-10) cc_final: 0.3920 (mm-30) REVERT: Z 420 GLU cc_start: 0.6157 (mt-10) cc_final: 0.5275 (tm-30) REVERT: Z 424 ASP cc_start: 0.6726 (OUTLIER) cc_final: 0.6280 (t0) REVERT: Z 425 MET cc_start: 0.6664 (mmp) cc_final: 0.6421 (mmp) REVERT: b 7 ASP cc_start: 0.5694 (m-30) cc_final: 0.5261 (m-30) REVERT: b 15 GLU cc_start: 0.5730 (mm-30) cc_final: 0.5158 (mm-30) REVERT: b 26 ASP cc_start: 0.6458 (p0) cc_final: 0.6236 (p0) REVERT: b 48 LYS cc_start: 0.6393 (mmtp) cc_final: 0.5875 (mmtp) REVERT: b 57 GLU cc_start: 0.7059 (OUTLIER) cc_final: 0.6361 (mm-30) REVERT: b 62 ILE cc_start: 0.6616 (pt) cc_final: 0.6115 (mm) REVERT: b 63 GLU cc_start: 0.6572 (pt0) cc_final: 0.5889 (mt-10) REVERT: b 72 ASP cc_start: 0.6078 (t0) cc_final: 0.5591 (t0) REVERT: b 86 ARG cc_start: 0.6398 (mmm-85) cc_final: 0.6167 (mmm-85) REVERT: b 116 GLU cc_start: 0.6465 (pt0) cc_final: 0.6151 (pt0) REVERT: b 118 GLU cc_start: 0.6276 (OUTLIER) cc_final: 0.5902 (tt0) REVERT: b 143 ASP cc_start: 0.6202 (m-30) cc_final: 0.5931 (m-30) REVERT: b 168 ARG cc_start: 0.6178 (ttp80) cc_final: 0.5954 (mtm-85) REVERT: b 221 ARG cc_start: 0.5537 (ttm110) cc_final: 0.5180 (ttp-110) REVERT: b 358 ARG cc_start: 0.6471 (mtm110) cc_final: 0.6059 (mtm110) REVERT: b 373 MET cc_start: 0.6323 (ptp) cc_final: 0.6006 (ptm) REVERT: b 392 GLU cc_start: 0.5877 (mt-10) cc_final: 0.5564 (tt0) REVERT: b 399 ARG cc_start: 0.6062 (mtt90) cc_final: 0.5420 (mtm-85) REVERT: b 409 ASP cc_start: 0.6779 (m-30) cc_final: 0.6523 (m-30) REVERT: b 417 GLU cc_start: 0.5439 (mt-10) cc_final: 0.4067 (mm-30) REVERT: b 420 GLU cc_start: 0.6194 (OUTLIER) cc_final: 0.5472 (tp30) REVERT: b 425 MET cc_start: 0.6540 (mmm) cc_final: 0.6101 (mmp) outliers start: 261 outliers final: 78 residues processed: 1068 average time/residue: 1.4814 time to fit residues: 1927.7628 Evaluate side-chains 1043 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 131 poor density : 912 time to evaluate : 4.317 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 77 VAL Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 317 MET Chi-restraints excluded: chain B residue 326 LEU Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 334 ASN Chi-restraints excluded: chain B residue 359 GLN Chi-restraints excluded: chain B residue 402 VAL Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 77 VAL Chi-restraints excluded: chain D residue 115 LYS Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain D residue 222 GLN Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 359 GLN Chi-restraints excluded: chain D residue 398 ILE Chi-restraints excluded: chain D residue 403 ILE Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 118 GLU Chi-restraints excluded: chain F residue 182 GLU Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 359 GLN Chi-restraints excluded: chain F residue 398 ILE Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain F residue 424 ASP Chi-restraints excluded: chain J residue 35 GLU Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 77 VAL Chi-restraints excluded: chain J residue 182 GLU Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 326 LEU Chi-restraints excluded: chain J residue 328 THR Chi-restraints excluded: chain J residue 334 ASN Chi-restraints excluded: chain J residue 402 VAL Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 67 MET Chi-restraints excluded: chain K residue 77 VAL Chi-restraints excluded: chain K residue 118 GLU Chi-restraints excluded: chain K residue 147 GLU Chi-restraints excluded: chain K residue 175 GLU Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 334 ASN Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 77 VAL Chi-restraints excluded: chain L residue 115 LYS Chi-restraints excluded: chain L residue 197 PHE Chi-restraints excluded: chain L residue 222 GLN Chi-restraints excluded: chain L residue 328 THR Chi-restraints excluded: chain L residue 398 ILE Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 118 GLU Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain N residue 398 ILE Chi-restraints excluded: chain N residue 403 ILE Chi-restraints excluded: chain N residue 420 GLU Chi-restraints excluded: chain N residue 424 ASP Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 118 GLU Chi-restraints excluded: chain S residue 175 GLU Chi-restraints excluded: chain S residue 197 PHE Chi-restraints excluded: chain S residue 334 ASN Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain S residue 424 ASP Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 115 LYS Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 169 GLU Chi-restraints excluded: chain T residue 182 GLU Chi-restraints excluded: chain T residue 334 ASN Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 424 ASP Chi-restraints excluded: chain U residue 77 VAL Chi-restraints excluded: chain U residue 118 GLU Chi-restraints excluded: chain U residue 197 PHE Chi-restraints excluded: chain U residue 328 THR Chi-restraints excluded: chain U residue 334 ASN Chi-restraints excluded: chain U residue 370 ILE Chi-restraints excluded: chain U residue 424 ASP Chi-restraints excluded: chain V residue 67 MET Chi-restraints excluded: chain V residue 115 LYS Chi-restraints excluded: chain V residue 175 GLU Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 328 THR Chi-restraints excluded: chain V residue 370 ILE Chi-restraints excluded: chain V residue 373 MET Chi-restraints excluded: chain V residue 398 ILE Chi-restraints excluded: chain V residue 424 ASP Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 67 MET Chi-restraints excluded: chain Y residue 115 LYS Chi-restraints excluded: chain Y residue 175 GLU Chi-restraints excluded: chain Y residue 370 ILE Chi-restraints excluded: chain Y residue 373 MET Chi-restraints excluded: chain Y residue 398 ILE Chi-restraints excluded: chain Y residue 403 ILE Chi-restraints excluded: chain Y residue 420 GLU Chi-restraints excluded: chain Y residue 424 ASP Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 77 VAL Chi-restraints excluded: chain Z residue 115 LYS Chi-restraints excluded: chain Z residue 123 THR Chi-restraints excluded: chain Z residue 182 GLU Chi-restraints excluded: chain Z residue 370 ILE Chi-restraints excluded: chain Z residue 403 ILE Chi-restraints excluded: chain Z residue 424 ASP Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 77 VAL Chi-restraints excluded: chain b residue 118 GLU Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain b residue 263 LEU Chi-restraints excluded: chain b residue 328 THR Chi-restraints excluded: chain b residue 334 ASN Chi-restraints excluded: chain b residue 420 GLU Chi-restraints excluded: chain b residue 424 ASP Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 630 random chunks: chunk 317 optimal weight: 0.0030 chunk 177 optimal weight: 0.6980 chunk 476 optimal weight: 9.9990 chunk 389 optimal weight: 4.9990 chunk 157 optimal weight: 0.9980 chunk 573 optimal weight: 6.9990 chunk 619 optimal weight: 5.9990 chunk 510 optimal weight: 8.9990 chunk 568 optimal weight: 0.5980 chunk 195 optimal weight: 7.9990 chunk 459 optimal weight: 9.9990 overall best weight: 1.4592 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 16 ASN B 33 ASN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 ASN ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 16 ASN ** F 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 33 ASN J 313 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 313 ASN L 16 ASN ** L 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 16 ASN N 193 HIS S 313 ASN T 149 ASN ** T 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** T 267 GLN U 16 ASN ** U 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 267 GLN Z 313 ASN b 16 ASN b 33 ASN ** b 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6502 moved from start: 0.1829 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 50596 Z= 0.162 Angle : 0.451 3.825 68656 Z= 0.242 Chirality : 0.040 0.139 7518 Planarity : 0.004 0.038 8988 Dihedral : 5.328 55.868 7000 Min Nonbonded Distance : 1.872 Molprobity Statistics. All-atom Clashscore : 15.34 Ramachandran Plot: Outliers : 0.02 % Allowed : 4.67 % Favored : 95.32 % Rotamer: Outliers : 4.33 % Allowed : 17.32 % Favored : 78.35 % 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: 0.37 (0.11), residues: 6258 helix: 1.42 (0.11), residues: 2520 sheet: -0.52 (0.17), residues: 882 loop : -0.50 (0.11), residues: 2856 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP V 423 HIS 0.005 0.001 HIS B 185 PHE 0.012 0.001 PHE J 197 TYR 0.022 0.002 TYR U 294 ARG 0.003 0.000 ARG T 399 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1158 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 220 poor density : 938 time to evaluate : 4.409 Fit side-chains revert: symmetry clash REVERT: B 7 ASP cc_start: 0.5609 (m-30) cc_final: 0.5250 (m-30) REVERT: B 26 ASP cc_start: 0.6950 (p0) cc_final: 0.6688 (p0) REVERT: B 35 GLU cc_start: 0.6921 (OUTLIER) cc_final: 0.5849 (tp30) REVERT: B 42 GLU cc_start: 0.5548 (mp0) cc_final: 0.4790 (mp0) REVERT: B 48 LYS cc_start: 0.6589 (mmtp) cc_final: 0.6216 (mmtm) REVERT: B 50 MET cc_start: 0.6479 (OUTLIER) cc_final: 0.5686 (mmm) REVERT: B 62 ILE cc_start: 0.6681 (pt) cc_final: 0.6366 (mt) REVERT: B 63 GLU cc_start: 0.6729 (pt0) cc_final: 0.5732 (mt-10) REVERT: B 72 ASP cc_start: 0.6119 (t0) cc_final: 0.5484 (t0) REVERT: B 86 ARG cc_start: 0.6581 (mmm-85) cc_final: 0.6230 (mmm-85) REVERT: B 168 ARG cc_start: 0.6129 (mtm110) cc_final: 0.5609 (mtm-85) REVERT: B 221 ARG cc_start: 0.5768 (ttm110) cc_final: 0.5351 (ttp-110) REVERT: B 350 ARG cc_start: 0.6326 (tpt90) cc_final: 0.6038 (tpt-90) REVERT: B 359 GLN cc_start: 0.6733 (OUTLIER) cc_final: 0.6360 (mt0) REVERT: B 392 GLU cc_start: 0.5473 (mt-10) cc_final: 0.5227 (tt0) REVERT: B 399 ARG cc_start: 0.5659 (mtt90) cc_final: 0.4962 (mtm-85) REVERT: B 409 ASP cc_start: 0.6873 (m-30) cc_final: 0.6609 (m-30) REVERT: B 416 TYR cc_start: 0.6440 (t80) cc_final: 0.6160 (t80) REVERT: B 417 GLU cc_start: 0.5456 (mt-10) cc_final: 0.4139 (mm-30) REVERT: B 420 GLU cc_start: 0.5815 (OUTLIER) cc_final: 0.5283 (mm-30) REVERT: B 425 MET cc_start: 0.6430 (mmt) cc_final: 0.5811 (mmp) REVERT: D 6 GLU cc_start: 0.6542 (mp0) cc_final: 0.6279 (mp0) REVERT: D 7 ASP cc_start: 0.5650 (m-30) cc_final: 0.5202 (m-30) REVERT: D 15 GLU cc_start: 0.6240 (OUTLIER) cc_final: 0.5697 (mt-10) REVERT: D 48 LYS cc_start: 0.6441 (mmtp) cc_final: 0.6031 (mmtm) REVERT: D 50 MET cc_start: 0.6455 (OUTLIER) cc_final: 0.5925 (mmm) REVERT: D 57 GLU cc_start: 0.7148 (mm-30) cc_final: 0.6569 (mp0) REVERT: D 62 ILE cc_start: 0.6717 (tp) cc_final: 0.6379 (mt) REVERT: D 63 GLU cc_start: 0.6617 (pt0) cc_final: 0.5724 (mt-10) REVERT: D 72 ASP cc_start: 0.6399 (t0) cc_final: 0.5945 (t0) REVERT: D 123 THR cc_start: 0.6979 (OUTLIER) cc_final: 0.6665 (p) REVERT: D 143 ASP cc_start: 0.6294 (m-30) cc_final: 0.5693 (m-30) REVERT: D 168 ARG cc_start: 0.6163 (ttp80) cc_final: 0.5912 (mtm-85) REVERT: D 177 MET cc_start: 0.6872 (ttm) cc_final: 0.6633 (mtp) REVERT: D 197 PHE cc_start: 0.6528 (OUTLIER) cc_final: 0.6021 (m-80) REVERT: D 222 GLN cc_start: 0.6351 (OUTLIER) cc_final: 0.5992 (mt0) REVERT: D 263 LEU cc_start: 0.6497 (OUTLIER) cc_final: 0.6124 (mp) REVERT: D 359 GLN cc_start: 0.6846 (OUTLIER) cc_final: 0.6240 (mt0) REVERT: D 399 ARG cc_start: 0.5828 (mtt90) cc_final: 0.5202 (mtm-85) REVERT: D 409 ASP cc_start: 0.6903 (m-30) cc_final: 0.6690 (m-30) REVERT: D 417 GLU cc_start: 0.5451 (mt-10) cc_final: 0.4071 (mm-30) REVERT: D 420 GLU cc_start: 0.6133 (mt-10) cc_final: 0.5847 (mm-30) REVERT: D 425 MET cc_start: 0.6629 (mmm) cc_final: 0.6260 (mmp) REVERT: F 7 ASP cc_start: 0.5635 (m-30) cc_final: 0.5398 (m-30) REVERT: F 28 LEU cc_start: 0.6819 (OUTLIER) cc_final: 0.6525 (mp) REVERT: F 42 GLU cc_start: 0.5476 (mp0) cc_final: 0.4866 (mp0) REVERT: F 48 LYS cc_start: 0.6855 (mmtp) cc_final: 0.6393 (mmtm) REVERT: F 50 MET cc_start: 0.6231 (mtm) cc_final: 0.5809 (mmm) REVERT: F 57 GLU cc_start: 0.7142 (mm-30) cc_final: 0.6781 (mm-30) REVERT: F 62 ILE cc_start: 0.6673 (pt) cc_final: 0.6219 (mm) REVERT: F 63 GLU cc_start: 0.6717 (pt0) cc_final: 0.5812 (mt-10) REVERT: F 72 ASP cc_start: 0.6366 (t0) cc_final: 0.5745 (t70) REVERT: F 86 ARG cc_start: 0.6666 (mmm-85) cc_final: 0.6322 (mmm-85) REVERT: F 115 LYS cc_start: 0.6225 (OUTLIER) cc_final: 0.5370 (tmtp) REVERT: F 168 ARG cc_start: 0.6121 (OUTLIER) cc_final: 0.5798 (mtm-85) REVERT: F 180 GLU cc_start: 0.6757 (mt-10) cc_final: 0.6440 (mt-10) REVERT: F 221 ARG cc_start: 0.5610 (ttm110) cc_final: 0.5134 (ttp-110) REVERT: F 273 MET cc_start: 0.7144 (mtp) cc_final: 0.6936 (mtp) REVERT: F 359 GLN cc_start: 0.6713 (OUTLIER) cc_final: 0.6507 (mt0) REVERT: F 392 GLU cc_start: 0.5600 (mt-10) cc_final: 0.5237 (tt0) REVERT: F 399 ARG cc_start: 0.6280 (mtt90) cc_final: 0.5531 (mtm-85) REVERT: F 409 ASP cc_start: 0.6957 (m-30) cc_final: 0.6702 (m-30) REVERT: F 417 GLU cc_start: 0.5455 (mt-10) cc_final: 0.4050 (mm-30) REVERT: F 420 GLU cc_start: 0.5812 (OUTLIER) cc_final: 0.5096 (tp30) REVERT: J 7 ASP cc_start: 0.5607 (m-30) cc_final: 0.5251 (m-30) REVERT: J 26 ASP cc_start: 0.6954 (p0) cc_final: 0.6696 (p0) REVERT: J 35 GLU cc_start: 0.6877 (OUTLIER) cc_final: 0.5817 (tp30) REVERT: J 42 GLU cc_start: 0.5529 (mp0) cc_final: 0.4771 (mp0) REVERT: J 48 LYS cc_start: 0.6527 (mmtp) cc_final: 0.6124 (mmtm) REVERT: J 50 MET cc_start: 0.6499 (OUTLIER) cc_final: 0.5700 (mmm) REVERT: J 62 ILE cc_start: 0.6695 (pt) cc_final: 0.6367 (mt) REVERT: J 63 GLU cc_start: 0.6734 (pt0) cc_final: 0.5736 (mt-10) REVERT: J 72 ASP cc_start: 0.6113 (t0) cc_final: 0.5476 (t0) REVERT: J 86 ARG cc_start: 0.6588 (mmm-85) cc_final: 0.6007 (mmm-85) REVERT: J 125 MET cc_start: 0.7671 (ttt) cc_final: 0.7097 (ttt) REVERT: J 168 ARG cc_start: 0.6179 (mtm110) cc_final: 0.5617 (mtm-85) REVERT: J 182 GLU cc_start: 0.6514 (mm-30) cc_final: 0.5921 (tp30) REVERT: J 197 PHE cc_start: 0.6188 (OUTLIER) cc_final: 0.5714 (p90) REVERT: J 221 ARG cc_start: 0.5756 (ttm110) cc_final: 0.5339 (ttp-110) REVERT: J 317 MET cc_start: 0.7441 (OUTLIER) cc_final: 0.7233 (tpt) REVERT: J 334 ASN cc_start: 0.5590 (OUTLIER) cc_final: 0.5385 (m-40) REVERT: J 350 ARG cc_start: 0.6332 (tpt90) cc_final: 0.6043 (tpt-90) REVERT: J 392 GLU cc_start: 0.5480 (mt-10) cc_final: 0.5227 (tt0) REVERT: J 399 ARG cc_start: 0.5685 (mtt90) cc_final: 0.4993 (mtm-85) REVERT: J 409 ASP cc_start: 0.6896 (m-30) cc_final: 0.6633 (m-30) REVERT: J 416 TYR cc_start: 0.6455 (t80) cc_final: 0.6170 (t80) REVERT: J 417 GLU cc_start: 0.5472 (mt-10) cc_final: 0.4154 (mm-30) REVERT: J 420 GLU cc_start: 0.5826 (OUTLIER) cc_final: 0.5295 (mm-30) REVERT: J 425 MET cc_start: 0.6432 (mmt) cc_final: 0.5813 (mmp) REVERT: K 7 ASP cc_start: 0.5783 (m-30) cc_final: 0.5534 (m-30) REVERT: K 15 GLU cc_start: 0.6184 (mm-30) cc_final: 0.5498 (mm-30) REVERT: K 42 GLU cc_start: 0.5058 (mp0) cc_final: 0.4495 (mp0) REVERT: K 48 LYS cc_start: 0.6456 (mmtp) cc_final: 0.5959 (mmtm) REVERT: K 54 SER cc_start: 0.6191 (OUTLIER) cc_final: 0.5228 (p) REVERT: K 57 GLU cc_start: 0.7248 (mm-30) cc_final: 0.6752 (mp0) REVERT: K 62 ILE cc_start: 0.6787 (pt) cc_final: 0.6319 (mm) REVERT: K 63 GLU cc_start: 0.6531 (pt0) cc_final: 0.5900 (mt-10) REVERT: K 86 ARG cc_start: 0.6478 (mmm-85) cc_final: 0.6211 (mmm-85) REVERT: K 118 GLU cc_start: 0.6380 (OUTLIER) cc_final: 0.6139 (tt0) REVERT: K 167 ARG cc_start: 0.6664 (ttp-110) cc_final: 0.6385 (ttp80) REVERT: K 221 ARG cc_start: 0.5722 (ttm110) cc_final: 0.5342 (ttm-80) REVERT: K 222 GLN cc_start: 0.6352 (mt0) cc_final: 0.6051 (mt0) REVERT: K 258 ASP cc_start: 0.6590 (t0) cc_final: 0.6046 (t0) REVERT: K 263 LEU cc_start: 0.6626 (OUTLIER) cc_final: 0.6179 (mp) REVERT: K 392 GLU cc_start: 0.5559 (mt-10) cc_final: 0.5240 (tt0) REVERT: K 399 ARG cc_start: 0.5913 (mtt90) cc_final: 0.5158 (mtm-85) REVERT: K 405 ASP cc_start: 0.6019 (m-30) cc_final: 0.5758 (m-30) REVERT: K 409 ASP cc_start: 0.7011 (m-30) cc_final: 0.6796 (m-30) REVERT: K 417 GLU cc_start: 0.5375 (mt-10) cc_final: 0.4080 (mm-30) REVERT: K 420 GLU cc_start: 0.5971 (OUTLIER) cc_final: 0.5213 (tp30) REVERT: K 425 MET cc_start: 0.6399 (mmm) cc_final: 0.6052 (mmp) REVERT: L 7 ASP cc_start: 0.5650 (m-30) cc_final: 0.5144 (m-30) REVERT: L 15 GLU cc_start: 0.5907 (mm-30) cc_final: 0.5452 (mm-30) REVERT: L 48 LYS cc_start: 0.6471 (mmtp) cc_final: 0.6018 (mmtm) REVERT: L 50 MET cc_start: 0.6336 (mtm) cc_final: 0.5925 (mmm) REVERT: L 57 GLU cc_start: 0.7142 (mm-30) cc_final: 0.6562 (mp0) REVERT: L 62 ILE cc_start: 0.6669 (tp) cc_final: 0.6323 (mt) REVERT: L 63 GLU cc_start: 0.6596 (pt0) cc_final: 0.5736 (mt-10) REVERT: L 72 ASP cc_start: 0.6395 (t0) cc_final: 0.5942 (t0) REVERT: L 143 ASP cc_start: 0.6283 (m-30) cc_final: 0.5694 (m-30) REVERT: L 168 ARG cc_start: 0.5950 (ttp80) cc_final: 0.5741 (mtm-85) REVERT: L 169 GLU cc_start: 0.6402 (OUTLIER) cc_final: 0.5933 (tt0) REVERT: L 197 PHE cc_start: 0.6501 (OUTLIER) cc_final: 0.5971 (m-80) REVERT: L 222 GLN cc_start: 0.6335 (OUTLIER) cc_final: 0.5988 (mt0) REVERT: L 263 LEU cc_start: 0.6418 (OUTLIER) cc_final: 0.6041 (mp) REVERT: L 399 ARG cc_start: 0.6173 (mtt90) cc_final: 0.5307 (mtm-85) REVERT: L 409 ASP cc_start: 0.6943 (m-30) cc_final: 0.6701 (m-30) REVERT: L 417 GLU cc_start: 0.5426 (mt-10) cc_final: 0.4048 (mm-30) REVERT: L 420 GLU cc_start: 0.6049 (mt-10) cc_final: 0.5753 (mm-30) REVERT: L 425 MET cc_start: 0.6609 (mmm) cc_final: 0.6268 (mmp) REVERT: N 7 ASP cc_start: 0.5590 (m-30) cc_final: 0.5367 (m-30) REVERT: N 28 LEU cc_start: 0.6802 (OUTLIER) cc_final: 0.6510 (mp) REVERT: N 42 GLU cc_start: 0.5461 (mp0) cc_final: 0.4850 (mp0) REVERT: N 48 LYS cc_start: 0.6846 (mmtp) cc_final: 0.6383 (mmtm) REVERT: N 50 MET cc_start: 0.6228 (mtm) cc_final: 0.5806 (mmm) REVERT: N 57 GLU cc_start: 0.7136 (mm-30) cc_final: 0.6774 (mm-30) REVERT: N 62 ILE cc_start: 0.6790 (pt) cc_final: 0.6399 (mt) REVERT: N 63 GLU cc_start: 0.6722 (pt0) cc_final: 0.5829 (mt-10) REVERT: N 72 ASP cc_start: 0.6345 (t0) cc_final: 0.5692 (t70) REVERT: N 86 ARG cc_start: 0.6650 (mmm-85) cc_final: 0.6305 (mmm-85) REVERT: N 115 LYS cc_start: 0.6227 (OUTLIER) cc_final: 0.5373 (tmtp) REVERT: N 156 ASP cc_start: 0.6917 (m-30) cc_final: 0.6578 (m-30) REVERT: N 182 GLU cc_start: 0.6606 (OUTLIER) cc_final: 0.5833 (tp30) REVERT: N 221 ARG cc_start: 0.5633 (ttm110) cc_final: 0.5176 (ttm-80) REVERT: N 273 MET cc_start: 0.7114 (mtp) cc_final: 0.6905 (mtp) REVERT: N 392 GLU cc_start: 0.5585 (mt-10) cc_final: 0.5220 (tt0) REVERT: N 399 ARG cc_start: 0.6246 (mtt90) cc_final: 0.5492 (mtm-85) REVERT: N 409 ASP cc_start: 0.6890 (m-30) cc_final: 0.6659 (m-30) REVERT: N 417 GLU cc_start: 0.5410 (mt-10) cc_final: 0.4023 (mm-30) REVERT: N 420 GLU cc_start: 0.5814 (OUTLIER) cc_final: 0.5097 (tp30) REVERT: S 7 ASP cc_start: 0.5724 (m-30) cc_final: 0.5450 (m-30) REVERT: S 15 GLU cc_start: 0.6129 (mm-30) cc_final: 0.5454 (mm-30) REVERT: S 42 GLU cc_start: 0.5056 (mp0) cc_final: 0.4496 (mp0) REVERT: S 48 LYS cc_start: 0.6422 (mmtp) cc_final: 0.5838 (mmtm) REVERT: S 54 SER cc_start: 0.6159 (OUTLIER) cc_final: 0.5212 (p) REVERT: S 57 GLU cc_start: 0.7257 (mm-30) cc_final: 0.6756 (mp0) REVERT: S 62 ILE cc_start: 0.6773 (pt) cc_final: 0.6253 (mm) REVERT: S 63 GLU cc_start: 0.6540 (pt0) cc_final: 0.5729 (mt-10) REVERT: S 86 ARG cc_start: 0.6481 (mmm-85) cc_final: 0.6218 (mmm-85) REVERT: S 118 GLU cc_start: 0.6399 (OUTLIER) cc_final: 0.6159 (tt0) REVERT: S 221 ARG cc_start: 0.5718 (ttm110) cc_final: 0.5330 (ttm-80) REVERT: S 222 GLN cc_start: 0.6564 (mt0) cc_final: 0.6293 (mt0) REVERT: S 258 ASP cc_start: 0.6600 (t0) cc_final: 0.6129 (t0) REVERT: S 263 LEU cc_start: 0.6617 (OUTLIER) cc_final: 0.6173 (mp) REVERT: S 392 GLU cc_start: 0.5549 (mt-10) cc_final: 0.5216 (tt0) REVERT: S 399 ARG cc_start: 0.5905 (mtt90) cc_final: 0.5142 (mtm-85) REVERT: S 405 ASP cc_start: 0.6026 (m-30) cc_final: 0.5764 (m-30) REVERT: S 409 ASP cc_start: 0.7025 (m-30) cc_final: 0.6806 (m-30) REVERT: S 417 GLU cc_start: 0.5409 (mt-10) cc_final: 0.4058 (mm-30) REVERT: S 420 GLU cc_start: 0.5975 (OUTLIER) cc_final: 0.5217 (tp30) REVERT: S 424 ASP cc_start: 0.6808 (OUTLIER) cc_final: 0.6424 (t70) REVERT: T 7 ASP cc_start: 0.5380 (m-30) cc_final: 0.4958 (m-30) REVERT: T 15 GLU cc_start: 0.5929 (mm-30) cc_final: 0.5522 (mm-30) REVERT: T 42 GLU cc_start: 0.4838 (mp0) cc_final: 0.4626 (mp0) REVERT: T 48 LYS cc_start: 0.6631 (mmtp) cc_final: 0.6216 (mmtp) REVERT: T 50 MET cc_start: 0.6352 (OUTLIER) cc_final: 0.5958 (mmm) REVERT: T 62 ILE cc_start: 0.6803 (pt) cc_final: 0.6464 (mt) REVERT: T 63 GLU cc_start: 0.6535 (pt0) cc_final: 0.6006 (mt-10) REVERT: T 72 ASP cc_start: 0.6245 (t0) cc_final: 0.5657 (t0) REVERT: T 86 ARG cc_start: 0.6711 (mmm-85) cc_final: 0.6409 (mmm-85) REVERT: T 115 LYS cc_start: 0.6029 (OUTLIER) cc_final: 0.5771 (ttmt) REVERT: T 118 GLU cc_start: 0.6220 (OUTLIER) cc_final: 0.5876 (tt0) REVERT: T 180 GLU cc_start: 0.6527 (mt-10) cc_final: 0.6152 (mt-10) REVERT: T 182 GLU cc_start: 0.6634 (OUTLIER) cc_final: 0.6002 (tp30) REVERT: T 221 ARG cc_start: 0.5597 (ttm110) cc_final: 0.5192 (ttp-110) REVERT: T 258 ASP cc_start: 0.6900 (t0) cc_final: 0.6290 (t0) REVERT: T 313 ASN cc_start: 0.7431 (t0) cc_final: 0.6745 (t0) REVERT: T 366 ILE cc_start: 0.6541 (pt) cc_final: 0.5986 (mm) REVERT: T 392 GLU cc_start: 0.5686 (mt-10) cc_final: 0.5460 (tt0) REVERT: T 399 ARG cc_start: 0.6025 (mtt90) cc_final: 0.5329 (mtm-85) REVERT: T 417 GLU cc_start: 0.5159 (mt-10) cc_final: 0.3872 (mm-30) REVERT: T 420 GLU cc_start: 0.5922 (mt-10) cc_final: 0.5042 (tm-30) REVERT: T 424 ASP cc_start: 0.6675 (OUTLIER) cc_final: 0.6235 (t0) REVERT: U 7 ASP cc_start: 0.5769 (m-30) cc_final: 0.5317 (m-30) REVERT: U 15 GLU cc_start: 0.5961 (mm-30) cc_final: 0.5295 (mt-10) REVERT: U 26 ASP cc_start: 0.6358 (p0) cc_final: 0.6136 (p0) REVERT: U 42 GLU cc_start: 0.4884 (mp0) cc_final: 0.4464 (mp0) REVERT: U 48 LYS cc_start: 0.6511 (mmtp) cc_final: 0.5941 (mmtp) REVERT: U 50 MET cc_start: 0.6491 (OUTLIER) cc_final: 0.5734 (mmm) REVERT: U 62 ILE cc_start: 0.6945 (pt) cc_final: 0.6413 (mm) REVERT: U 63 GLU cc_start: 0.6547 (pt0) cc_final: 0.5846 (mt-10) REVERT: U 72 ASP cc_start: 0.5920 (t0) cc_final: 0.5382 (t0) REVERT: U 86 ARG cc_start: 0.6384 (mmm-85) cc_final: 0.6051 (mmm-85) REVERT: U 98 ASP cc_start: 0.6974 (OUTLIER) cc_final: 0.6708 (p0) REVERT: U 116 GLU cc_start: 0.6374 (pt0) cc_final: 0.6093 (pt0) REVERT: U 118 GLU cc_start: 0.6290 (OUTLIER) cc_final: 0.5898 (tt0) REVERT: U 143 ASP cc_start: 0.6162 (m-30) cc_final: 0.5873 (m-30) REVERT: U 221 ARG cc_start: 0.5571 (ttm110) cc_final: 0.5322 (ttp-110) REVERT: U 358 ARG cc_start: 0.6470 (mtm110) cc_final: 0.6137 (mtm110) REVERT: U 359 GLN cc_start: 0.7012 (OUTLIER) cc_final: 0.6290 (mt0) REVERT: U 373 MET cc_start: 0.6593 (ptt) cc_final: 0.6209 (ptm) REVERT: U 399 ARG cc_start: 0.5951 (mtt90) cc_final: 0.5370 (mtm-85) REVERT: U 409 ASP cc_start: 0.6782 (m-30) cc_final: 0.6556 (m-30) REVERT: U 417 GLU cc_start: 0.5385 (mt-10) cc_final: 0.4104 (mm-30) REVERT: U 420 GLU cc_start: 0.6276 (OUTLIER) cc_final: 0.5486 (tp30) REVERT: U 425 MET cc_start: 0.6499 (mmm) cc_final: 0.6136 (mmp) REVERT: V 7 ASP cc_start: 0.5726 (m-30) cc_final: 0.5331 (m-30) REVERT: V 15 GLU cc_start: 0.5861 (mm-30) cc_final: 0.5303 (mm-30) REVERT: V 42 GLU cc_start: 0.5117 (mp0) cc_final: 0.4614 (mp0) REVERT: V 48 LYS cc_start: 0.6539 (mmtp) cc_final: 0.6114 (mmtm) REVERT: V 57 GLU cc_start: 0.7140 (mm-30) cc_final: 0.6721 (mm-30) REVERT: V 62 ILE cc_start: 0.6661 (tp) cc_final: 0.6266 (mm) REVERT: V 63 GLU cc_start: 0.6389 (pt0) cc_final: 0.5903 (mt-10) REVERT: V 67 MET cc_start: 0.7495 (OUTLIER) cc_final: 0.6264 (mtt) REVERT: V 72 ASP cc_start: 0.6045 (t0) cc_final: 0.5555 (t70) REVERT: V 123 THR cc_start: 0.7478 (m) cc_final: 0.7099 (p) REVERT: V 258 ASP cc_start: 0.6745 (t0) cc_final: 0.6332 (t0) REVERT: V 358 ARG cc_start: 0.6527 (mtm110) cc_final: 0.6234 (mtp85) REVERT: V 370 ILE cc_start: 0.4970 (OUTLIER) cc_final: 0.4757 (mp) REVERT: V 392 GLU cc_start: 0.5873 (mt-10) cc_final: 0.5504 (tt0) REVERT: V 399 ARG cc_start: 0.5936 (mtt90) cc_final: 0.5142 (mtm-85) REVERT: V 409 ASP cc_start: 0.6885 (m-30) cc_final: 0.6619 (m-30) REVERT: V 417 GLU cc_start: 0.4947 (mt-10) cc_final: 0.3607 (mm-30) REVERT: Y 7 ASP cc_start: 0.5747 (m-30) cc_final: 0.5348 (m-30) REVERT: Y 15 GLU cc_start: 0.5909 (mm-30) cc_final: 0.5343 (mm-30) REVERT: Y 35 GLU cc_start: 0.7053 (tp30) cc_final: 0.6755 (mm-30) REVERT: Y 42 GLU cc_start: 0.5123 (mp0) cc_final: 0.4634 (mp0) REVERT: Y 48 LYS cc_start: 0.6434 (mmtp) cc_final: 0.6038 (mmtm) REVERT: Y 57 GLU cc_start: 0.7160 (mm-30) cc_final: 0.6758 (mm-30) REVERT: Y 62 ILE cc_start: 0.6683 (tp) cc_final: 0.6321 (mm) REVERT: Y 67 MET cc_start: 0.7530 (OUTLIER) cc_final: 0.6570 (mtt) REVERT: Y 72 ASP cc_start: 0.6010 (t0) cc_final: 0.5550 (t70) REVERT: Y 123 THR cc_start: 0.7483 (m) cc_final: 0.7105 (p) REVERT: Y 182 GLU cc_start: 0.6159 (tt0) cc_final: 0.5338 (tp30) REVERT: Y 258 ASP cc_start: 0.6742 (t0) cc_final: 0.6329 (t0) REVERT: Y 358 ARG cc_start: 0.6416 (mtm110) cc_final: 0.6161 (mtp85) REVERT: Y 370 ILE cc_start: 0.4876 (OUTLIER) cc_final: 0.4640 (mp) REVERT: Y 399 ARG cc_start: 0.5897 (mtt90) cc_final: 0.5127 (mtm-85) REVERT: Y 403 ILE cc_start: 0.6027 (OUTLIER) cc_final: 0.5809 (pp) REVERT: Y 409 ASP cc_start: 0.6901 (m-30) cc_final: 0.6636 (m-30) REVERT: Y 417 GLU cc_start: 0.4917 (mt-10) cc_final: 0.3611 (mm-30) REVERT: Z 7 ASP cc_start: 0.5215 (m-30) cc_final: 0.4774 (m-30) REVERT: Z 15 GLU cc_start: 0.5876 (mm-30) cc_final: 0.5494 (mm-30) REVERT: Z 35 GLU cc_start: 0.7020 (tp30) cc_final: 0.6762 (tp30) REVERT: Z 42 GLU cc_start: 0.4844 (mp0) cc_final: 0.4637 (mp0) REVERT: Z 50 MET cc_start: 0.6200 (mtm) cc_final: 0.5771 (mmm) REVERT: Z 62 ILE cc_start: 0.6803 (pt) cc_final: 0.6445 (mt) REVERT: Z 63 GLU cc_start: 0.6524 (pt0) cc_final: 0.5997 (mt-10) REVERT: Z 72 ASP cc_start: 0.6236 (t0) cc_final: 0.5644 (t0) REVERT: Z 115 LYS cc_start: 0.6036 (OUTLIER) cc_final: 0.5782 (ttmt) REVERT: Z 118 GLU cc_start: 0.6208 (OUTLIER) cc_final: 0.5854 (tt0) REVERT: Z 180 GLU cc_start: 0.6541 (mt-10) cc_final: 0.6116 (mt-10) REVERT: Z 182 GLU cc_start: 0.6620 (OUTLIER) cc_final: 0.5991 (tp30) REVERT: Z 221 ARG cc_start: 0.5478 (ttm110) cc_final: 0.5090 (ttp-110) REVERT: Z 242 MET cc_start: 0.6065 (ttp) cc_final: 0.5845 (ttp) REVERT: Z 258 ASP cc_start: 0.6883 (t0) cc_final: 0.6267 (t0) REVERT: Z 366 ILE cc_start: 0.6559 (pt) cc_final: 0.6001 (mm) REVERT: Z 370 ILE cc_start: 0.4709 (OUTLIER) cc_final: 0.4489 (mp) REVERT: Z 399 ARG cc_start: 0.6038 (mtt90) cc_final: 0.5316 (mtm-85) REVERT: Z 409 ASP cc_start: 0.6696 (m-30) cc_final: 0.6489 (m-30) REVERT: Z 417 GLU cc_start: 0.5173 (mt-10) cc_final: 0.3889 (mm-30) REVERT: Z 420 GLU cc_start: 0.5921 (mt-10) cc_final: 0.5051 (tm-30) REVERT: Z 424 ASP cc_start: 0.6708 (OUTLIER) cc_final: 0.6264 (t0) REVERT: Z 425 MET cc_start: 0.6579 (mmp) cc_final: 0.6354 (mmp) REVERT: b 7 ASP cc_start: 0.5840 (m-30) cc_final: 0.5387 (m-30) REVERT: b 15 GLU cc_start: 0.5839 (mm-30) cc_final: 0.5299 (mm-30) REVERT: b 26 ASP cc_start: 0.6358 (p0) cc_final: 0.6136 (p0) REVERT: b 42 GLU cc_start: 0.4903 (mp0) cc_final: 0.4466 (mp0) REVERT: b 48 LYS cc_start: 0.6470 (mmtp) cc_final: 0.5930 (mmtp) REVERT: b 50 MET cc_start: 0.6550 (OUTLIER) cc_final: 0.5759 (mmm) REVERT: b 62 ILE cc_start: 0.6601 (pt) cc_final: 0.6118 (mm) REVERT: b 63 GLU cc_start: 0.6615 (pt0) cc_final: 0.5767 (mt-10) REVERT: b 72 ASP cc_start: 0.5905 (t0) cc_final: 0.5385 (t0) REVERT: b 98 ASP cc_start: 0.7010 (OUTLIER) cc_final: 0.6749 (p0) REVERT: b 116 GLU cc_start: 0.6332 (pt0) cc_final: 0.6058 (pt0) REVERT: b 118 GLU cc_start: 0.6279 (OUTLIER) cc_final: 0.5892 (tt0) REVERT: b 143 ASP cc_start: 0.6087 (m-30) cc_final: 0.5810 (m-30) REVERT: b 221 ARG cc_start: 0.5547 (ttm110) cc_final: 0.5342 (ttp-110) REVERT: b 358 ARG cc_start: 0.6466 (mtm110) cc_final: 0.6233 (mtp85) REVERT: b 392 GLU cc_start: 0.5749 (mt-10) cc_final: 0.5539 (tt0) REVERT: b 399 ARG cc_start: 0.5938 (mtt90) cc_final: 0.5355 (mtm-85) REVERT: b 409 ASP cc_start: 0.6662 (m-30) cc_final: 0.6398 (m-30) REVERT: b 417 GLU cc_start: 0.5423 (mt-10) cc_final: 0.4095 (mm-30) REVERT: b 420 GLU cc_start: 0.6155 (mm-30) cc_final: 0.5424 (tp30) REVERT: b 425 MET cc_start: 0.6495 (mmm) cc_final: 0.6145 (mmp) outliers start: 220 outliers final: 80 residues processed: 1035 average time/residue: 1.5256 time to fit residues: 1923.3992 Evaluate side-chains 1049 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 142 poor density : 907 time to evaluate : 4.339 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 98 ASP Chi-restraints excluded: chain B residue 154 TYR Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 359 GLN Chi-restraints excluded: chain B residue 370 ILE Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 115 LYS Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain D residue 222 GLN Chi-restraints excluded: chain D residue 263 LEU Chi-restraints excluded: chain D residue 359 GLN Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 398 ILE Chi-restraints excluded: chain F residue 28 LEU Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 115 LYS Chi-restraints excluded: chain F residue 118 GLU Chi-restraints excluded: chain F residue 166 CYS Chi-restraints excluded: chain F residue 168 ARG Chi-restraints excluded: chain F residue 182 GLU Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 359 GLN Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain J residue 35 GLU Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 98 ASP Chi-restraints excluded: chain J residue 154 TYR Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 334 ASN Chi-restraints excluded: chain J residue 370 ILE Chi-restraints excluded: chain J residue 403 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 54 SER Chi-restraints excluded: chain K residue 77 VAL Chi-restraints excluded: chain K residue 118 GLU Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 263 LEU Chi-restraints excluded: chain K residue 370 ILE Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 28 LEU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 115 LYS Chi-restraints excluded: chain L residue 169 GLU Chi-restraints excluded: chain L residue 197 PHE Chi-restraints excluded: chain L residue 222 GLN Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 370 ILE Chi-restraints excluded: chain L residue 398 ILE Chi-restraints excluded: chain N residue 28 LEU Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 115 LYS Chi-restraints excluded: chain N residue 118 GLU Chi-restraints excluded: chain N residue 182 GLU Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain N residue 370 ILE Chi-restraints excluded: chain N residue 403 ILE Chi-restraints excluded: chain N residue 420 GLU Chi-restraints excluded: chain S residue 54 SER Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 118 GLU Chi-restraints excluded: chain S residue 175 GLU Chi-restraints excluded: chain S residue 197 PHE Chi-restraints excluded: chain S residue 263 LEU Chi-restraints excluded: chain S residue 370 ILE Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain S residue 424 ASP Chi-restraints excluded: chain T residue 28 LEU Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 50 MET Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 115 LYS Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 182 GLU Chi-restraints excluded: chain T residue 398 ILE Chi-restraints excluded: chain T residue 424 ASP Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 50 MET Chi-restraints excluded: chain U residue 98 ASP Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain U residue 118 GLU Chi-restraints excluded: chain U residue 197 PHE Chi-restraints excluded: chain U residue 263 LEU Chi-restraints excluded: chain U residue 359 GLN Chi-restraints excluded: chain U residue 398 ILE Chi-restraints excluded: chain U residue 403 ILE Chi-restraints excluded: chain U residue 420 GLU Chi-restraints excluded: chain U residue 424 ASP Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 67 MET Chi-restraints excluded: chain V residue 115 LYS Chi-restraints excluded: chain V residue 149 ASN Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 334 ASN Chi-restraints excluded: chain V residue 370 ILE Chi-restraints excluded: chain V residue 373 MET Chi-restraints excluded: chain V residue 398 ILE Chi-restraints excluded: chain V residue 424 ASP Chi-restraints excluded: chain Y residue 67 MET Chi-restraints excluded: chain Y residue 115 LYS Chi-restraints excluded: chain Y residue 149 ASN Chi-restraints excluded: chain Y residue 334 ASN Chi-restraints excluded: chain Y residue 370 ILE Chi-restraints excluded: chain Y residue 373 MET Chi-restraints excluded: chain Y residue 398 ILE Chi-restraints excluded: chain Y residue 403 ILE Chi-restraints excluded: chain Y residue 424 ASP Chi-restraints excluded: chain Z residue 28 LEU Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 77 VAL Chi-restraints excluded: chain Z residue 115 LYS Chi-restraints excluded: chain Z residue 118 GLU Chi-restraints excluded: chain Z residue 123 THR Chi-restraints excluded: chain Z residue 182 GLU Chi-restraints excluded: chain Z residue 334 ASN Chi-restraints excluded: chain Z residue 370 ILE Chi-restraints excluded: chain Z residue 398 ILE Chi-restraints excluded: chain Z residue 424 ASP Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain b residue 50 MET Chi-restraints excluded: chain b residue 64 GLU Chi-restraints excluded: chain b residue 98 ASP Chi-restraints excluded: chain b residue 115 LYS Chi-restraints excluded: chain b residue 118 GLU Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain b residue 263 LEU Chi-restraints excluded: chain b residue 398 ILE Chi-restraints excluded: chain b residue 403 ILE Chi-restraints excluded: chain b residue 424 ASP Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 630 random chunks: chunk 566 optimal weight: 4.9990 chunk 430 optimal weight: 20.0000 chunk 297 optimal weight: 8.9990 chunk 63 optimal weight: 6.9990 chunk 273 optimal weight: 2.9990 chunk 384 optimal weight: 0.7980 chunk 575 optimal weight: 5.9990 chunk 608 optimal weight: 10.0000 chunk 300 optimal weight: 4.9990 chunk 545 optimal weight: 9.9990 chunk 164 optimal weight: 0.0670 overall best weight: 2.7724 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 ASN ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 16 ASN J 33 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 16 ASN ** L 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 16 ASN N 193 HIS T 267 GLN U 16 ASN ** U 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 16 ASN ** V 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 16 ASN ** Y 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 267 GLN b 16 ASN b 33 ASN b 223 HIS Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6527 moved from start: 0.2122 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 50596 Z= 0.274 Angle : 0.551 4.996 68656 Z= 0.297 Chirality : 0.044 0.156 7518 Planarity : 0.005 0.048 8988 Dihedral : 5.563 56.018 6990 Min Nonbonded Distance : 1.869 Molprobity Statistics. All-atom Clashscore : 15.41 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.15 % Favored : 94.84 % Rotamer: Outliers : 4.86 % Allowed : 16.33 % Favored : 78.81 % 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: 0.17 (0.10), residues: 6258 helix: 1.14 (0.11), residues: 2520 sheet: -0.53 (0.17), residues: 882 loop : -0.54 (0.11), residues: 2856 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP Y 423 HIS 0.006 0.002 HIS B 185 PHE 0.017 0.002 PHE J 197 TYR 0.029 0.002 TYR b 294 ARG 0.004 0.001 ARG J 399 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1148 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 247 poor density : 901 time to evaluate : 4.436 Fit side-chains REVERT: B 7 ASP cc_start: 0.5642 (m-30) cc_final: 0.5062 (m-30) REVERT: B 10 ARG cc_start: 0.5894 (ttp-110) cc_final: 0.5172 (ttp80) REVERT: B 35 GLU cc_start: 0.6835 (OUTLIER) cc_final: 0.5727 (tp30) REVERT: B 42 GLU cc_start: 0.5435 (mp0) cc_final: 0.4756 (mp0) REVERT: B 48 LYS cc_start: 0.6581 (mmtp) cc_final: 0.6198 (mmtm) REVERT: B 50 MET cc_start: 0.6489 (OUTLIER) cc_final: 0.5681 (mmm) REVERT: B 57 GLU cc_start: 0.7033 (OUTLIER) cc_final: 0.6464 (mm-30) REVERT: B 62 ILE cc_start: 0.6740 (pt) cc_final: 0.6400 (mt) REVERT: B 63 GLU cc_start: 0.6813 (pt0) cc_final: 0.5756 (mt-10) REVERT: B 72 ASP cc_start: 0.6071 (t0) cc_final: 0.5540 (t70) REVERT: B 86 ARG cc_start: 0.6604 (mmm-85) cc_final: 0.6357 (mmm-85) REVERT: B 168 ARG cc_start: 0.6156 (mtm110) cc_final: 0.5546 (mtm-85) REVERT: B 221 ARG cc_start: 0.5766 (ttm110) cc_final: 0.5303 (ttp-110) REVERT: B 350 ARG cc_start: 0.6331 (tpt90) cc_final: 0.6020 (tpt-90) REVERT: B 359 GLN cc_start: 0.6746 (OUTLIER) cc_final: 0.6416 (mt0) REVERT: B 399 ARG cc_start: 0.5875 (mtt90) cc_final: 0.5170 (mtm-85) REVERT: B 416 TYR cc_start: 0.6411 (t80) cc_final: 0.6057 (t80) REVERT: B 417 GLU cc_start: 0.5466 (mt-10) cc_final: 0.4160 (mm-30) REVERT: B 420 GLU cc_start: 0.5792 (OUTLIER) cc_final: 0.5250 (mm-30) REVERT: B 425 MET cc_start: 0.6410 (mmt) cc_final: 0.5827 (mmp) REVERT: D 5 ARG cc_start: 0.5885 (OUTLIER) cc_final: 0.5666 (mtp-110) REVERT: D 7 ASP cc_start: 0.5709 (m-30) cc_final: 0.5242 (m-30) REVERT: D 15 GLU cc_start: 0.6220 (OUTLIER) cc_final: 0.5669 (mm-30) REVERT: D 35 GLU cc_start: 0.6800 (OUTLIER) cc_final: 0.5693 (tp30) REVERT: D 48 LYS cc_start: 0.6483 (mmtp) cc_final: 0.6028 (mmtm) REVERT: D 57 GLU cc_start: 0.7173 (mm-30) cc_final: 0.6711 (mp0) REVERT: D 62 ILE cc_start: 0.6769 (tp) cc_final: 0.6409 (mt) REVERT: D 63 GLU cc_start: 0.6571 (pt0) cc_final: 0.5701 (mt-10) REVERT: D 72 ASP cc_start: 0.6441 (t0) cc_final: 0.6023 (t0) REVERT: D 123 THR cc_start: 0.7044 (OUTLIER) cc_final: 0.6683 (p) REVERT: D 143 ASP cc_start: 0.6303 (m-30) cc_final: 0.5599 (m-30) REVERT: D 168 ARG cc_start: 0.6086 (OUTLIER) cc_final: 0.5859 (mtm-85) REVERT: D 177 MET cc_start: 0.6938 (ttm) cc_final: 0.6736 (mtp) REVERT: D 197 PHE cc_start: 0.6591 (OUTLIER) cc_final: 0.6038 (m-80) REVERT: D 222 GLN cc_start: 0.6538 (OUTLIER) cc_final: 0.6204 (mt0) REVERT: D 263 LEU cc_start: 0.6354 (OUTLIER) cc_final: 0.5964 (mp) REVERT: D 317 MET cc_start: 0.7769 (OUTLIER) cc_final: 0.7254 (ttt) REVERT: D 358 ARG cc_start: 0.6495 (OUTLIER) cc_final: 0.5809 (mtm110) REVERT: D 359 GLN cc_start: 0.6805 (OUTLIER) cc_final: 0.6377 (mt0) REVERT: D 373 MET cc_start: 0.6563 (OUTLIER) cc_final: 0.6167 (ptp) REVERT: D 399 ARG cc_start: 0.6015 (mtt90) cc_final: 0.5227 (mtm-85) REVERT: D 403 ILE cc_start: 0.5973 (OUTLIER) cc_final: 0.5692 (pp) REVERT: D 409 ASP cc_start: 0.6805 (m-30) cc_final: 0.6578 (m-30) REVERT: D 417 GLU cc_start: 0.5454 (mt-10) cc_final: 0.5075 (mt-10) REVERT: D 420 GLU cc_start: 0.6123 (mt-10) cc_final: 0.5840 (mm-30) REVERT: D 425 MET cc_start: 0.6603 (mmm) cc_final: 0.6229 (mmp) REVERT: F 7 ASP cc_start: 0.5777 (m-30) cc_final: 0.5475 (m-30) REVERT: F 28 LEU cc_start: 0.6884 (OUTLIER) cc_final: 0.6551 (mp) REVERT: F 35 GLU cc_start: 0.7053 (OUTLIER) cc_final: 0.5870 (tp30) REVERT: F 42 GLU cc_start: 0.5462 (mp0) cc_final: 0.4814 (mp0) REVERT: F 48 LYS cc_start: 0.6870 (mmtp) cc_final: 0.6393 (mmtm) REVERT: F 50 MET cc_start: 0.6267 (mtm) cc_final: 0.5812 (mmm) REVERT: F 57 GLU cc_start: 0.7161 (mm-30) cc_final: 0.6870 (mm-30) REVERT: F 62 ILE cc_start: 0.6649 (pt) cc_final: 0.6256 (mm) REVERT: F 63 GLU cc_start: 0.6766 (pt0) cc_final: 0.5846 (mt-10) REVERT: F 86 ARG cc_start: 0.6672 (mmm-85) cc_final: 0.6370 (mmm-85) REVERT: F 168 ARG cc_start: 0.6124 (OUTLIER) cc_final: 0.5795 (mtm-85) REVERT: F 180 GLU cc_start: 0.6796 (mt-10) cc_final: 0.6484 (mt-10) REVERT: F 221 ARG cc_start: 0.5529 (ttm110) cc_final: 0.5062 (ttm-80) REVERT: F 273 MET cc_start: 0.7140 (mtp) cc_final: 0.6921 (mtp) REVERT: F 359 GLN cc_start: 0.6842 (OUTLIER) cc_final: 0.6638 (mt0) REVERT: F 399 ARG cc_start: 0.6287 (mtt90) cc_final: 0.5560 (mtm-85) REVERT: F 417 GLU cc_start: 0.5426 (mt-10) cc_final: 0.4058 (mm-30) REVERT: F 420 GLU cc_start: 0.5787 (OUTLIER) cc_final: 0.5087 (tp30) REVERT: F 424 ASP cc_start: 0.6785 (OUTLIER) cc_final: 0.6558 (t70) REVERT: J 7 ASP cc_start: 0.5642 (m-30) cc_final: 0.5062 (m-30) REVERT: J 10 ARG cc_start: 0.5897 (ttp-110) cc_final: 0.5177 (ttp80) REVERT: J 35 GLU cc_start: 0.6818 (OUTLIER) cc_final: 0.5698 (tp30) REVERT: J 42 GLU cc_start: 0.5416 (mp0) cc_final: 0.4738 (mp0) REVERT: J 48 LYS cc_start: 0.6554 (mmtp) cc_final: 0.6172 (mmtm) REVERT: J 50 MET cc_start: 0.6484 (OUTLIER) cc_final: 0.5672 (mmm) REVERT: J 62 ILE cc_start: 0.6756 (pt) cc_final: 0.6403 (mt) REVERT: J 63 GLU cc_start: 0.6793 (pt0) cc_final: 0.5746 (mt-10) REVERT: J 72 ASP cc_start: 0.6067 (t0) cc_final: 0.5532 (t70) REVERT: J 86 ARG cc_start: 0.6583 (mmm-85) cc_final: 0.6342 (mmm-85) REVERT: J 125 MET cc_start: 0.7802 (ttt) cc_final: 0.7338 (ttt) REVERT: J 168 ARG cc_start: 0.6177 (mtm110) cc_final: 0.5757 (mtm-85) REVERT: J 182 GLU cc_start: 0.6438 (OUTLIER) cc_final: 0.5719 (tp30) REVERT: J 197 PHE cc_start: 0.6296 (OUTLIER) cc_final: 0.5756 (p90) REVERT: J 198 LYS cc_start: 0.6782 (mtpp) cc_final: 0.6053 (mtpt) REVERT: J 221 ARG cc_start: 0.5767 (ttm110) cc_final: 0.5305 (ttp-110) REVERT: J 350 ARG cc_start: 0.6345 (tpt90) cc_final: 0.6028 (tpt-90) REVERT: J 399 ARG cc_start: 0.5868 (mtt90) cc_final: 0.5167 (mtm-85) REVERT: J 416 TYR cc_start: 0.6426 (t80) cc_final: 0.6073 (t80) REVERT: J 417 GLU cc_start: 0.5480 (mt-10) cc_final: 0.4171 (mm-30) REVERT: J 420 GLU cc_start: 0.5802 (OUTLIER) cc_final: 0.5261 (mm-30) REVERT: J 425 MET cc_start: 0.6410 (mmt) cc_final: 0.5829 (mmp) REVERT: K 7 ASP cc_start: 0.5839 (m-30) cc_final: 0.5588 (m-30) REVERT: K 42 GLU cc_start: 0.5226 (mp0) cc_final: 0.4601 (mp0) REVERT: K 48 LYS cc_start: 0.6457 (mmtp) cc_final: 0.5953 (mmtm) REVERT: K 50 MET cc_start: 0.6369 (OUTLIER) cc_final: 0.6004 (mmm) REVERT: K 57 GLU cc_start: 0.7263 (mm-30) cc_final: 0.6985 (mm-30) REVERT: K 62 ILE cc_start: 0.6842 (pt) cc_final: 0.6330 (mm) REVERT: K 63 GLU cc_start: 0.6571 (pt0) cc_final: 0.5710 (mt-10) REVERT: K 86 ARG cc_start: 0.6617 (mmm-85) cc_final: 0.6416 (mmm-85) REVERT: K 118 GLU cc_start: 0.6410 (OUTLIER) cc_final: 0.6174 (tt0) REVERT: K 221 ARG cc_start: 0.5732 (ttm110) cc_final: 0.5348 (ttm-80) REVERT: K 222 GLN cc_start: 0.6489 (OUTLIER) cc_final: 0.6209 (mt0) REVERT: K 258 ASP cc_start: 0.6452 (t0) cc_final: 0.5973 (t0) REVERT: K 392 GLU cc_start: 0.5525 (mt-10) cc_final: 0.5244 (tt0) REVERT: K 399 ARG cc_start: 0.6096 (mtt90) cc_final: 0.5490 (mtm110) REVERT: K 405 ASP cc_start: 0.6064 (m-30) cc_final: 0.5783 (m-30) REVERT: K 409 ASP cc_start: 0.7028 (m-30) cc_final: 0.6815 (m-30) REVERT: K 417 GLU cc_start: 0.5329 (mt-10) cc_final: 0.3931 (mm-30) REVERT: K 420 GLU cc_start: 0.6035 (OUTLIER) cc_final: 0.5235 (tp30) REVERT: K 425 MET cc_start: 0.6519 (mmm) cc_final: 0.6172 (mmp) REVERT: L 7 ASP cc_start: 0.5810 (m-30) cc_final: 0.5515 (m-30) REVERT: L 15 GLU cc_start: 0.5811 (mm-30) cc_final: 0.5396 (mm-30) REVERT: L 35 GLU cc_start: 0.6919 (OUTLIER) cc_final: 0.5784 (tp30) REVERT: L 48 LYS cc_start: 0.6509 (mmtp) cc_final: 0.6064 (mmtm) REVERT: L 57 GLU cc_start: 0.7165 (mm-30) cc_final: 0.6705 (mp0) REVERT: L 62 ILE cc_start: 0.6714 (tp) cc_final: 0.6356 (mt) REVERT: L 63 GLU cc_start: 0.6623 (pt0) cc_final: 0.5719 (mt-10) REVERT: L 72 ASP cc_start: 0.6444 (t0) cc_final: 0.6028 (t0) REVERT: L 143 ASP cc_start: 0.6278 (m-30) cc_final: 0.5691 (m-30) REVERT: L 168 ARG cc_start: 0.5948 (OUTLIER) cc_final: 0.5709 (mtm-85) REVERT: L 169 GLU cc_start: 0.6436 (OUTLIER) cc_final: 0.5961 (tt0) REVERT: L 197 PHE cc_start: 0.6593 (OUTLIER) cc_final: 0.6041 (m-80) REVERT: L 222 GLN cc_start: 0.6632 (OUTLIER) cc_final: 0.6308 (mt0) REVERT: L 373 MET cc_start: 0.6513 (OUTLIER) cc_final: 0.6160 (ptp) REVERT: L 399 ARG cc_start: 0.6233 (mtt90) cc_final: 0.5374 (mtm-85) REVERT: L 409 ASP cc_start: 0.6912 (m-30) cc_final: 0.6680 (m-30) REVERT: L 417 GLU cc_start: 0.5429 (mt-10) cc_final: 0.5050 (mt-10) REVERT: L 420 GLU cc_start: 0.6162 (mt-10) cc_final: 0.5907 (mm-30) REVERT: L 425 MET cc_start: 0.6586 (mmm) cc_final: 0.6256 (mmp) REVERT: N 7 ASP cc_start: 0.5724 (m-30) cc_final: 0.5435 (m-30) REVERT: N 28 LEU cc_start: 0.6867 (OUTLIER) cc_final: 0.6553 (mp) REVERT: N 35 GLU cc_start: 0.7054 (OUTLIER) cc_final: 0.5874 (tp30) REVERT: N 42 GLU cc_start: 0.5447 (mp0) cc_final: 0.4798 (mp0) REVERT: N 48 LYS cc_start: 0.6880 (mmtp) cc_final: 0.6409 (mmtm) REVERT: N 50 MET cc_start: 0.6266 (mtm) cc_final: 0.5811 (mmm) REVERT: N 57 GLU cc_start: 0.7153 (mm-30) cc_final: 0.6862 (mm-30) REVERT: N 62 ILE cc_start: 0.6852 (pt) cc_final: 0.6501 (mt) REVERT: N 63 GLU cc_start: 0.6762 (pt0) cc_final: 0.5848 (mt-10) REVERT: N 86 ARG cc_start: 0.6649 (mmm-85) cc_final: 0.6350 (mmm-85) REVERT: N 156 ASP cc_start: 0.6867 (m-30) cc_final: 0.6576 (m-30) REVERT: N 182 GLU cc_start: 0.6651 (OUTLIER) cc_final: 0.5871 (tp30) REVERT: N 221 ARG cc_start: 0.5525 (ttm110) cc_final: 0.5058 (ttm-80) REVERT: N 273 MET cc_start: 0.7109 (mtp) cc_final: 0.6885 (mtp) REVERT: N 399 ARG cc_start: 0.6250 (mtt90) cc_final: 0.5518 (mtm-85) REVERT: N 417 GLU cc_start: 0.5421 (mt-10) cc_final: 0.4054 (mm-30) REVERT: N 420 GLU cc_start: 0.5788 (OUTLIER) cc_final: 0.5087 (tp30) REVERT: N 424 ASP cc_start: 0.6777 (OUTLIER) cc_final: 0.6551 (t70) REVERT: S 7 ASP cc_start: 0.5799 (m-30) cc_final: 0.5540 (m-30) REVERT: S 42 GLU cc_start: 0.5226 (mp0) cc_final: 0.4598 (mp0) REVERT: S 48 LYS cc_start: 0.6383 (mmtp) cc_final: 0.5864 (mmtm) REVERT: S 57 GLU cc_start: 0.7270 (mm-30) cc_final: 0.6992 (mm-30) REVERT: S 62 ILE cc_start: 0.6783 (pt) cc_final: 0.6272 (mm) REVERT: S 63 GLU cc_start: 0.6724 (pt0) cc_final: 0.5821 (mt-10) REVERT: S 118 GLU cc_start: 0.6388 (OUTLIER) cc_final: 0.6151 (tt0) REVERT: S 221 ARG cc_start: 0.5736 (ttm110) cc_final: 0.5352 (ttm-80) REVERT: S 222 GLN cc_start: 0.6529 (mt0) cc_final: 0.6252 (mt0) REVERT: S 258 ASP cc_start: 0.6514 (t0) cc_final: 0.6037 (t0) REVERT: S 392 GLU cc_start: 0.5508 (mt-10) cc_final: 0.5226 (tt0) REVERT: S 399 ARG cc_start: 0.6081 (mtt90) cc_final: 0.5473 (mtm110) REVERT: S 405 ASP cc_start: 0.6065 (m-30) cc_final: 0.5786 (m-30) REVERT: S 409 ASP cc_start: 0.7021 (m-30) cc_final: 0.6805 (m-30) REVERT: S 417 GLU cc_start: 0.5336 (mt-10) cc_final: 0.3938 (mm-30) REVERT: S 420 GLU cc_start: 0.6042 (OUTLIER) cc_final: 0.5240 (tp30) REVERT: S 424 ASP cc_start: 0.6784 (OUTLIER) cc_final: 0.6380 (t70) REVERT: S 425 MET cc_start: 0.6394 (mmm) cc_final: 0.6126 (mmp) REVERT: T 7 ASP cc_start: 0.5458 (m-30) cc_final: 0.5100 (m-30) REVERT: T 15 GLU cc_start: 0.5792 (mm-30) cc_final: 0.5307 (mm-30) REVERT: T 42 GLU cc_start: 0.4786 (mp0) cc_final: 0.4566 (mp0) REVERT: T 48 LYS cc_start: 0.6575 (mmtp) cc_final: 0.6095 (mmtm) REVERT: T 50 MET cc_start: 0.6353 (OUTLIER) cc_final: 0.5954 (mmm) REVERT: T 62 ILE cc_start: 0.6846 (pt) cc_final: 0.6520 (mt) REVERT: T 63 GLU cc_start: 0.6595 (pt0) cc_final: 0.6036 (mt-10) REVERT: T 72 ASP cc_start: 0.6167 (t0) cc_final: 0.5568 (t0) REVERT: T 96 LYS cc_start: 0.6088 (OUTLIER) cc_final: 0.5773 (mttp) REVERT: T 180 GLU cc_start: 0.6618 (mt-10) cc_final: 0.6239 (mt-10) REVERT: T 182 GLU cc_start: 0.6677 (OUTLIER) cc_final: 0.6004 (tp30) REVERT: T 221 ARG cc_start: 0.5486 (ttm110) cc_final: 0.5093 (ttp-110) REVERT: T 258 ASP cc_start: 0.6721 (t0) cc_final: 0.6152 (t0) REVERT: T 366 ILE cc_start: 0.6689 (pt) cc_final: 0.6112 (mm) REVERT: T 399 ARG cc_start: 0.6099 (mtt90) cc_final: 0.5541 (mtm180) REVERT: T 417 GLU cc_start: 0.5180 (mt-10) cc_final: 0.3841 (mm-30) REVERT: T 420 GLU cc_start: 0.5928 (mt-10) cc_final: 0.5086 (tm-30) REVERT: T 424 ASP cc_start: 0.6680 (OUTLIER) cc_final: 0.6239 (t0) REVERT: U 7 ASP cc_start: 0.5876 (m-30) cc_final: 0.5489 (m-30) REVERT: U 15 GLU cc_start: 0.5929 (mm-30) cc_final: 0.5326 (mm-30) REVERT: U 26 ASP cc_start: 0.6200 (p0) cc_final: 0.5972 (p0) REVERT: U 42 GLU cc_start: 0.4862 (mp0) cc_final: 0.4421 (mp0) REVERT: U 48 LYS cc_start: 0.6504 (mmtp) cc_final: 0.5941 (mmtp) REVERT: U 50 MET cc_start: 0.6516 (OUTLIER) cc_final: 0.5750 (mmm) REVERT: U 62 ILE cc_start: 0.6969 (pt) cc_final: 0.6568 (mt) REVERT: U 63 GLU cc_start: 0.6585 (pt0) cc_final: 0.5821 (mt-10) REVERT: U 72 ASP cc_start: 0.6049 (t0) cc_final: 0.5543 (t70) REVERT: U 98 ASP cc_start: 0.6971 (OUTLIER) cc_final: 0.6689 (p0) REVERT: U 116 GLU cc_start: 0.6307 (pt0) cc_final: 0.5856 (pt0) REVERT: U 118 GLU cc_start: 0.6297 (OUTLIER) cc_final: 0.5902 (tt0) REVERT: U 143 ASP cc_start: 0.6176 (m-30) cc_final: 0.5889 (m-30) REVERT: U 221 ARG cc_start: 0.5649 (ttm110) cc_final: 0.5359 (ttp-110) REVERT: U 358 ARG cc_start: 0.6457 (mtm110) cc_final: 0.6119 (mtm110) REVERT: U 373 MET cc_start: 0.6317 (ptt) cc_final: 0.5880 (ptm) REVERT: U 399 ARG cc_start: 0.5927 (mtt90) cc_final: 0.5344 (mtm-85) REVERT: U 409 ASP cc_start: 0.6751 (m-30) cc_final: 0.6528 (m-30) REVERT: U 417 GLU cc_start: 0.5467 (mt-10) cc_final: 0.4116 (mm-30) REVERT: U 420 GLU cc_start: 0.6156 (OUTLIER) cc_final: 0.5388 (tp30) REVERT: U 425 MET cc_start: 0.6446 (mmm) cc_final: 0.6079 (mmp) REVERT: V 7 ASP cc_start: 0.5796 (m-30) cc_final: 0.5496 (m-30) REVERT: V 15 GLU cc_start: 0.5942 (mm-30) cc_final: 0.5424 (mm-30) REVERT: V 42 GLU cc_start: 0.5176 (mp0) cc_final: 0.4698 (mp0) REVERT: V 48 LYS cc_start: 0.6542 (mmtp) cc_final: 0.6095 (mmtm) REVERT: V 57 GLU cc_start: 0.7138 (mm-30) cc_final: 0.6853 (mm-30) REVERT: V 62 ILE cc_start: 0.6703 (tp) cc_final: 0.6282 (mm) REVERT: V 63 GLU cc_start: 0.6514 (pt0) cc_final: 0.6024 (mt-10) REVERT: V 67 MET cc_start: 0.7523 (OUTLIER) cc_final: 0.6349 (mtt) REVERT: V 72 ASP cc_start: 0.6085 (t0) cc_final: 0.5594 (t70) REVERT: V 123 THR cc_start: 0.7528 (m) cc_final: 0.7212 (p) REVERT: V 221 ARG cc_start: 0.5544 (ttm110) cc_final: 0.5178 (ttp-110) REVERT: V 222 GLN cc_start: 0.6585 (OUTLIER) cc_final: 0.6311 (mt0) REVERT: V 258 ASP cc_start: 0.6612 (t0) cc_final: 0.6231 (t0) REVERT: V 358 ARG cc_start: 0.6491 (mtm110) cc_final: 0.6208 (mtp85) REVERT: V 366 ILE cc_start: 0.6772 (pt) cc_final: 0.6190 (mm) REVERT: V 370 ILE cc_start: 0.4997 (OUTLIER) cc_final: 0.4767 (mp) REVERT: V 392 GLU cc_start: 0.5887 (mt-10) cc_final: 0.5638 (tt0) REVERT: V 399 ARG cc_start: 0.5953 (mtt90) cc_final: 0.5237 (mtm180) REVERT: V 409 ASP cc_start: 0.6838 (m-30) cc_final: 0.6599 (m-30) REVERT: V 417 GLU cc_start: 0.5069 (mt-10) cc_final: 0.3741 (mm-30) REVERT: Y 7 ASP cc_start: 0.5759 (m-30) cc_final: 0.5447 (m-30) REVERT: Y 15 GLU cc_start: 0.5916 (mm-30) cc_final: 0.5329 (mt-10) REVERT: Y 35 GLU cc_start: 0.7110 (OUTLIER) cc_final: 0.6893 (tp30) REVERT: Y 42 GLU cc_start: 0.5108 (mp0) cc_final: 0.4632 (mp0) REVERT: Y 48 LYS cc_start: 0.6373 (mmtp) cc_final: 0.5908 (mmtm) REVERT: Y 57 GLU cc_start: 0.7126 (mm-30) cc_final: 0.6733 (mm-30) REVERT: Y 62 ILE cc_start: 0.6653 (tp) cc_final: 0.6282 (mm) REVERT: Y 67 MET cc_start: 0.7562 (OUTLIER) cc_final: 0.6885 (mtt) REVERT: Y 72 ASP cc_start: 0.6103 (t0) cc_final: 0.5669 (t70) REVERT: Y 123 THR cc_start: 0.7527 (m) cc_final: 0.7214 (p) REVERT: Y 182 GLU cc_start: 0.6013 (tt0) cc_final: 0.5321 (tp30) REVERT: Y 221 ARG cc_start: 0.5556 (ttm110) cc_final: 0.5181 (ttp-110) REVERT: Y 222 GLN cc_start: 0.6578 (OUTLIER) cc_final: 0.6305 (mt0) REVERT: Y 258 ASP cc_start: 0.6611 (t0) cc_final: 0.6206 (t0) REVERT: Y 358 ARG cc_start: 0.6493 (mtm110) cc_final: 0.6219 (mtp85) REVERT: Y 366 ILE cc_start: 0.6764 (pt) cc_final: 0.6183 (mm) REVERT: Y 370 ILE cc_start: 0.5022 (OUTLIER) cc_final: 0.4798 (mp) REVERT: Y 399 ARG cc_start: 0.5940 (mtt90) cc_final: 0.5191 (mtm180) REVERT: Y 409 ASP cc_start: 0.6887 (m-30) cc_final: 0.6658 (m-30) REVERT: Y 417 GLU cc_start: 0.5055 (mt-10) cc_final: 0.3757 (mm-30) REVERT: Y 420 GLU cc_start: 0.5682 (OUTLIER) cc_final: 0.5132 (tp30) REVERT: Z 7 ASP cc_start: 0.5427 (m-30) cc_final: 0.5055 (m-30) REVERT: Z 15 GLU cc_start: 0.5786 (mm-30) cc_final: 0.5364 (mm-30) REVERT: Z 35 GLU cc_start: 0.7185 (OUTLIER) cc_final: 0.6925 (tp30) REVERT: Z 62 ILE cc_start: 0.6846 (pt) cc_final: 0.6515 (mt) REVERT: Z 63 GLU cc_start: 0.6579 (pt0) cc_final: 0.6021 (mt-10) REVERT: Z 72 ASP cc_start: 0.6157 (t0) cc_final: 0.5555 (t0) REVERT: Z 180 GLU cc_start: 0.6628 (mt-10) cc_final: 0.6250 (mt-10) REVERT: Z 182 GLU cc_start: 0.6662 (OUTLIER) cc_final: 0.5989 (tp30) REVERT: Z 221 ARG cc_start: 0.5459 (ttm110) cc_final: 0.5078 (ttp-110) REVERT: Z 258 ASP cc_start: 0.6708 (t0) cc_final: 0.6135 (t0) REVERT: Z 366 ILE cc_start: 0.6686 (pt) cc_final: 0.6135 (mm) REVERT: Z 370 ILE cc_start: 0.4885 (OUTLIER) cc_final: 0.4647 (mp) REVERT: Z 399 ARG cc_start: 0.6126 (mtt90) cc_final: 0.5544 (mtm180) REVERT: Z 409 ASP cc_start: 0.6700 (m-30) cc_final: 0.6449 (m-30) REVERT: Z 417 GLU cc_start: 0.5233 (mt-10) cc_final: 0.3894 (mm-30) REVERT: Z 420 GLU cc_start: 0.5947 (mt-10) cc_final: 0.5110 (tm-30) REVERT: Z 424 ASP cc_start: 0.6714 (OUTLIER) cc_final: 0.6260 (t0) REVERT: Z 425 MET cc_start: 0.6544 (mmp) cc_final: 0.6313 (mmp) REVERT: b 7 ASP cc_start: 0.5892 (m-30) cc_final: 0.5424 (m-30) REVERT: b 10 ARG cc_start: 0.5844 (ttp-110) cc_final: 0.5377 (ttp80) REVERT: b 26 ASP cc_start: 0.6195 (p0) cc_final: 0.5967 (p0) REVERT: b 35 GLU cc_start: 0.6895 (OUTLIER) cc_final: 0.5670 (tp30) REVERT: b 42 GLU cc_start: 0.4863 (mp0) cc_final: 0.4415 (mp0) REVERT: b 48 LYS cc_start: 0.6497 (mmtp) cc_final: 0.5889 (mmtp) REVERT: b 50 MET cc_start: 0.6411 (OUTLIER) cc_final: 0.5644 (mmm) REVERT: b 57 GLU cc_start: 0.7148 (OUTLIER) cc_final: 0.6330 (mm-30) REVERT: b 63 GLU cc_start: 0.6638 (pt0) cc_final: 0.5692 (mt-10) REVERT: b 72 ASP cc_start: 0.6051 (t0) cc_final: 0.5544 (t70) REVERT: b 98 ASP cc_start: 0.6975 (OUTLIER) cc_final: 0.6679 (p0) REVERT: b 116 GLU cc_start: 0.6280 (pt0) cc_final: 0.5828 (pt0) REVERT: b 118 GLU cc_start: 0.6285 (OUTLIER) cc_final: 0.5892 (tt0) REVERT: b 143 ASP cc_start: 0.6118 (m-30) cc_final: 0.5836 (m-30) REVERT: b 221 ARG cc_start: 0.5563 (ttm110) cc_final: 0.5181 (ttp-110) REVERT: b 358 ARG cc_start: 0.6460 (mtm110) cc_final: 0.6122 (mtm110) REVERT: b 373 MET cc_start: 0.6187 (ptp) cc_final: 0.5853 (ptm) REVERT: b 399 ARG cc_start: 0.5925 (mtt90) cc_final: 0.5337 (mtm-85) REVERT: b 409 ASP cc_start: 0.6647 (m-30) cc_final: 0.6390 (m-30) REVERT: b 417 GLU cc_start: 0.5442 (mt-10) cc_final: 0.4100 (mm-30) REVERT: b 420 GLU cc_start: 0.6121 (OUTLIER) cc_final: 0.5398 (tp30) REVERT: b 425 MET cc_start: 0.6470 (mmm) cc_final: 0.6120 (mmp) outliers start: 247 outliers final: 106 residues processed: 1004 average time/residue: 1.5246 time to fit residues: 1861.6153 Evaluate side-chains 1073 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 179 poor density : 894 time to evaluate : 4.360 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 28 LEU Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 57 GLU Chi-restraints excluded: chain B residue 98 ASP Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 334 ASN Chi-restraints excluded: chain B residue 359 GLN Chi-restraints excluded: chain B residue 370 ILE Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain D residue 5 ARG Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 28 LEU Chi-restraints excluded: chain D residue 35 GLU Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 115 LYS Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 168 ARG Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain D residue 222 GLN Chi-restraints excluded: chain D residue 263 LEU Chi-restraints excluded: chain D residue 317 MET Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 358 ARG Chi-restraints excluded: chain D residue 359 GLN Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 373 MET Chi-restraints excluded: chain D residue 398 ILE Chi-restraints excluded: chain D residue 403 ILE Chi-restraints excluded: chain F residue 28 LEU Chi-restraints excluded: chain F residue 35 GLU Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 54 SER Chi-restraints excluded: chain F residue 118 GLU Chi-restraints excluded: chain F residue 166 CYS Chi-restraints excluded: chain F residue 168 ARG Chi-restraints excluded: chain F residue 182 GLU Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 328 THR Chi-restraints excluded: chain F residue 334 ASN Chi-restraints excluded: chain F residue 359 GLN Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain F residue 424 ASP Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 35 GLU Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 98 ASP Chi-restraints excluded: chain J residue 182 GLU Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 328 THR Chi-restraints excluded: chain J residue 334 ASN Chi-restraints excluded: chain J residue 370 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 50 MET Chi-restraints excluded: chain K residue 77 VAL Chi-restraints excluded: chain K residue 118 GLU Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 222 GLN Chi-restraints excluded: chain K residue 263 LEU Chi-restraints excluded: chain K residue 370 ILE Chi-restraints excluded: chain K residue 403 ILE Chi-restraints excluded: chain K residue 420 GLU Chi-restraints excluded: chain L residue 28 LEU Chi-restraints excluded: chain L residue 35 GLU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 115 LYS Chi-restraints excluded: chain L residue 168 ARG Chi-restraints excluded: chain L residue 169 GLU Chi-restraints excluded: chain L residue 197 PHE Chi-restraints excluded: chain L residue 222 GLN Chi-restraints excluded: chain L residue 328 THR Chi-restraints excluded: chain L residue 370 ILE Chi-restraints excluded: chain L residue 373 MET Chi-restraints excluded: chain L residue 398 ILE Chi-restraints excluded: chain N residue 28 LEU Chi-restraints excluded: chain N residue 35 GLU Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 118 GLU Chi-restraints excluded: chain N residue 182 GLU Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain N residue 328 THR Chi-restraints excluded: chain N residue 334 ASN Chi-restraints excluded: chain N residue 370 ILE Chi-restraints excluded: chain N residue 403 ILE Chi-restraints excluded: chain N residue 420 GLU Chi-restraints excluded: chain N residue 424 ASP Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 118 GLU Chi-restraints excluded: chain S residue 175 GLU Chi-restraints excluded: chain S residue 197 PHE Chi-restraints excluded: chain S residue 263 LEU Chi-restraints excluded: chain S residue 370 ILE Chi-restraints excluded: chain S residue 403 ILE Chi-restraints excluded: chain S residue 420 GLU Chi-restraints excluded: chain S residue 424 ASP Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 50 MET Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 96 LYS Chi-restraints excluded: chain T residue 182 GLU Chi-restraints excluded: chain T residue 398 ILE Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 424 ASP Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 50 MET Chi-restraints excluded: chain U residue 98 ASP Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain U residue 118 GLU Chi-restraints excluded: chain U residue 182 GLU Chi-restraints excluded: chain U residue 197 PHE Chi-restraints excluded: chain U residue 263 LEU Chi-restraints excluded: chain U residue 398 ILE Chi-restraints excluded: chain U residue 403 ILE Chi-restraints excluded: chain U residue 420 GLU Chi-restraints excluded: chain U residue 424 ASP Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 67 MET Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 115 LYS Chi-restraints excluded: chain V residue 149 ASN Chi-restraints excluded: chain V residue 166 CYS Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 222 GLN Chi-restraints excluded: chain V residue 334 ASN Chi-restraints excluded: chain V residue 370 ILE Chi-restraints excluded: chain V residue 373 MET Chi-restraints excluded: chain V residue 424 ASP Chi-restraints excluded: chain Y residue 35 GLU Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 67 MET Chi-restraints excluded: chain Y residue 77 VAL Chi-restraints excluded: chain Y residue 115 LYS Chi-restraints excluded: chain Y residue 149 ASN Chi-restraints excluded: chain Y residue 166 CYS Chi-restraints excluded: chain Y residue 222 GLN Chi-restraints excluded: chain Y residue 334 ASN Chi-restraints excluded: chain Y residue 370 ILE Chi-restraints excluded: chain Y residue 373 MET Chi-restraints excluded: chain Y residue 403 ILE Chi-restraints excluded: chain Y residue 420 GLU Chi-restraints excluded: chain Y residue 424 ASP Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 54 SER Chi-restraints excluded: chain Z residue 77 VAL Chi-restraints excluded: chain Z residue 123 THR Chi-restraints excluded: chain Z residue 182 GLU Chi-restraints excluded: chain Z residue 370 ILE Chi-restraints excluded: chain Z residue 398 ILE Chi-restraints excluded: chain Z residue 403 ILE Chi-restraints excluded: chain Z residue 424 ASP Chi-restraints excluded: chain b residue 35 GLU Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain b residue 50 MET Chi-restraints excluded: chain b residue 54 SER Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 64 GLU Chi-restraints excluded: chain b residue 98 ASP Chi-restraints excluded: chain b residue 115 LYS Chi-restraints excluded: chain b residue 118 GLU Chi-restraints excluded: chain b residue 182 GLU Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain b residue 263 LEU Chi-restraints excluded: chain b residue 398 ILE Chi-restraints excluded: chain b residue 403 ILE Chi-restraints excluded: chain b residue 420 GLU Chi-restraints excluded: chain b residue 424 ASP Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 630 random chunks: chunk 507 optimal weight: 10.0000 chunk 345 optimal weight: 3.9990 chunk 8 optimal weight: 4.9990 chunk 453 optimal weight: 7.9990 chunk 251 optimal weight: 10.0000 chunk 519 optimal weight: 5.9990 chunk 420 optimal weight: 8.9990 chunk 0 optimal weight: 10.0000 chunk 310 optimal weight: 0.9980 chunk 546 optimal weight: 1.9990 chunk 153 optimal weight: 0.8980 overall best weight: 2.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN B 313 ASN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 ASN ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 16 ASN J 33 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 16 ASN ** L 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 238 ASN N 16 ASN P 4 GLN T 267 GLN T 313 ASN U 16 ASN ** U 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** V 313 ASN Y 313 ASN Z 267 GLN b 16 ASN b 33 ASN b 192 GLN b 313 ASN Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6528 moved from start: 0.2252 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.039 50596 Z= 0.252 Angle : 0.529 5.308 68656 Z= 0.285 Chirality : 0.043 0.153 7518 Planarity : 0.005 0.044 8988 Dihedral : 5.477 57.422 6988 Min Nonbonded Distance : 1.890 Molprobity Statistics. All-atom Clashscore : 15.71 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.53 % Favored : 94.46 % Rotamer: Outliers : 4.78 % Allowed : 16.23 % Favored : 78.98 % 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: 0.16 (0.10), residues: 6258 helix: 1.12 (0.11), residues: 2534 sheet: -0.55 (0.16), residues: 882 loop : -0.52 (0.11), residues: 2842 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP V 423 HIS 0.006 0.002 HIS B 185 PHE 0.017 0.002 PHE J 197 TYR 0.028 0.002 TYR U 294 ARG 0.004 0.000 ARG J 358 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1142 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 899 time to evaluate : 4.412 Fit side-chains REVERT: B 7 ASP cc_start: 0.5645 (m-30) cc_final: 0.5115 (m-30) REVERT: B 10 ARG cc_start: 0.5845 (ttp-110) cc_final: 0.5266 (ttp80) REVERT: B 35 GLU cc_start: 0.6828 (OUTLIER) cc_final: 0.5702 (tp30) REVERT: B 42 GLU cc_start: 0.5446 (mp0) cc_final: 0.4758 (mp0) REVERT: B 48 LYS cc_start: 0.6580 (mmtp) cc_final: 0.6045 (mmtp) REVERT: B 50 MET cc_start: 0.6505 (OUTLIER) cc_final: 0.5704 (mmm) REVERT: B 57 GLU cc_start: 0.7032 (OUTLIER) cc_final: 0.6560 (mp0) REVERT: B 62 ILE cc_start: 0.6766 (pt) cc_final: 0.6561 (mt) REVERT: B 72 ASP cc_start: 0.5935 (t0) cc_final: 0.5424 (t70) REVERT: B 168 ARG cc_start: 0.6113 (mtm110) cc_final: 0.5647 (mtm-85) REVERT: B 175 GLU cc_start: 0.6539 (OUTLIER) cc_final: 0.6103 (mt-10) REVERT: B 221 ARG cc_start: 0.5743 (ttm110) cc_final: 0.5230 (ttp-110) REVERT: B 359 GLN cc_start: 0.6746 (OUTLIER) cc_final: 0.6407 (mt0) REVERT: B 399 ARG cc_start: 0.5785 (mtt90) cc_final: 0.5086 (mtm-85) REVERT: B 409 ASP cc_start: 0.6831 (m-30) cc_final: 0.6610 (m-30) REVERT: B 416 TYR cc_start: 0.6433 (t80) cc_final: 0.6101 (t80) REVERT: B 417 GLU cc_start: 0.5459 (mt-10) cc_final: 0.4133 (mm-30) REVERT: B 420 GLU cc_start: 0.5696 (OUTLIER) cc_final: 0.5142 (mm-30) REVERT: B 425 MET cc_start: 0.6407 (mmt) cc_final: 0.5822 (mmp) REVERT: D 5 ARG cc_start: 0.5861 (OUTLIER) cc_final: 0.5573 (mtp-110) REVERT: D 7 ASP cc_start: 0.5676 (m-30) cc_final: 0.5432 (m-30) REVERT: D 15 GLU cc_start: 0.6213 (OUTLIER) cc_final: 0.5665 (mm-30) REVERT: D 35 GLU cc_start: 0.6822 (OUTLIER) cc_final: 0.5722 (tp30) REVERT: D 48 LYS cc_start: 0.6496 (mmtp) cc_final: 0.6054 (mmtm) REVERT: D 50 MET cc_start: 0.6442 (OUTLIER) cc_final: 0.5870 (OUTLIER) REVERT: D 57 GLU cc_start: 0.7158 (mm-30) cc_final: 0.6738 (mp0) REVERT: D 62 ILE cc_start: 0.6800 (tp) cc_final: 0.6404 (mt) REVERT: D 63 GLU cc_start: 0.6584 (pt0) cc_final: 0.5707 (mt-10) REVERT: D 72 ASP cc_start: 0.6429 (t0) cc_final: 0.5997 (t0) REVERT: D 123 THR cc_start: 0.7178 (OUTLIER) cc_final: 0.6876 (p) REVERT: D 143 ASP cc_start: 0.6286 (m-30) cc_final: 0.5560 (m-30) REVERT: D 168 ARG cc_start: 0.6083 (OUTLIER) cc_final: 0.5830 (mtm-85) REVERT: D 197 PHE cc_start: 0.6637 (OUTLIER) cc_final: 0.6051 (m-80) REVERT: D 221 ARG cc_start: 0.5686 (ttm110) cc_final: 0.5289 (ttp-110) REVERT: D 222 GLN cc_start: 0.6518 (OUTLIER) cc_final: 0.6195 (mt0) REVERT: D 263 LEU cc_start: 0.6332 (OUTLIER) cc_final: 0.5931 (mp) REVERT: D 358 ARG cc_start: 0.6511 (OUTLIER) cc_final: 0.5845 (mtm110) REVERT: D 359 GLN cc_start: 0.6723 (OUTLIER) cc_final: 0.6378 (mt0) REVERT: D 399 ARG cc_start: 0.6040 (mtt90) cc_final: 0.5261 (mtm-85) REVERT: D 403 ILE cc_start: 0.6030 (OUTLIER) cc_final: 0.5747 (pp) REVERT: D 409 ASP cc_start: 0.6768 (m-30) cc_final: 0.6541 (m-30) REVERT: D 417 GLU cc_start: 0.5469 (mt-10) cc_final: 0.5129 (mt-10) REVERT: D 420 GLU cc_start: 0.6195 (OUTLIER) cc_final: 0.5943 (mm-30) REVERT: D 425 MET cc_start: 0.6584 (mmm) cc_final: 0.6276 (mmp) REVERT: F 7 ASP cc_start: 0.5824 (m-30) cc_final: 0.5484 (m-30) REVERT: F 28 LEU cc_start: 0.6880 (OUTLIER) cc_final: 0.6544 (mp) REVERT: F 35 GLU cc_start: 0.7045 (OUTLIER) cc_final: 0.5838 (tp30) REVERT: F 42 GLU cc_start: 0.5405 (mp0) cc_final: 0.4759 (mp0) REVERT: F 48 LYS cc_start: 0.6894 (mmtp) cc_final: 0.6425 (mmtm) REVERT: F 50 MET cc_start: 0.6215 (mtm) cc_final: 0.5759 (mmm) REVERT: F 57 GLU cc_start: 0.7187 (mm-30) cc_final: 0.6902 (mm-30) REVERT: F 62 ILE cc_start: 0.6666 (pt) cc_final: 0.6290 (mm) REVERT: F 63 GLU cc_start: 0.6760 (pt0) cc_final: 0.5826 (mt-10) REVERT: F 86 ARG cc_start: 0.6604 (mmm-85) cc_final: 0.6367 (mmm-85) REVERT: F 168 ARG cc_start: 0.6108 (OUTLIER) cc_final: 0.5798 (mtm-85) REVERT: F 180 GLU cc_start: 0.6799 (mt-10) cc_final: 0.6536 (mt-10) REVERT: F 221 ARG cc_start: 0.5466 (ttm110) cc_final: 0.4992 (ttm-80) REVERT: F 273 MET cc_start: 0.7157 (mtp) cc_final: 0.6868 (mtp) REVERT: F 359 GLN cc_start: 0.6816 (OUTLIER) cc_final: 0.6605 (mt0) REVERT: F 399 ARG cc_start: 0.6255 (mtt90) cc_final: 0.5536 (mtm-85) REVERT: F 417 GLU cc_start: 0.5493 (mt-10) cc_final: 0.4062 (mm-30) REVERT: F 420 GLU cc_start: 0.5803 (OUTLIER) cc_final: 0.5097 (tp30) REVERT: F 424 ASP cc_start: 0.6792 (OUTLIER) cc_final: 0.6559 (t70) REVERT: J 7 ASP cc_start: 0.5673 (m-30) cc_final: 0.5131 (m-30) REVERT: J 10 ARG cc_start: 0.5848 (ttp-110) cc_final: 0.5263 (ttp80) REVERT: J 35 GLU cc_start: 0.6816 (OUTLIER) cc_final: 0.5693 (tp30) REVERT: J 42 GLU cc_start: 0.5425 (mp0) cc_final: 0.4739 (mp0) REVERT: J 48 LYS cc_start: 0.6550 (mmtp) cc_final: 0.6015 (mmtp) REVERT: J 50 MET cc_start: 0.6504 (OUTLIER) cc_final: 0.5709 (mmm) REVERT: J 62 ILE cc_start: 0.6790 (pt) cc_final: 0.6558 (mt) REVERT: J 72 ASP cc_start: 0.5973 (t0) cc_final: 0.5452 (t70) REVERT: J 168 ARG cc_start: 0.6177 (mtm110) cc_final: 0.5724 (mtm-85) REVERT: J 175 GLU cc_start: 0.6493 (OUTLIER) cc_final: 0.6101 (mt-10) REVERT: J 182 GLU cc_start: 0.6497 (OUTLIER) cc_final: 0.5752 (tp30) REVERT: J 197 PHE cc_start: 0.6324 (OUTLIER) cc_final: 0.5666 (p90) REVERT: J 198 LYS cc_start: 0.6811 (mtpp) cc_final: 0.6084 (mtpt) REVERT: J 221 ARG cc_start: 0.5758 (ttm110) cc_final: 0.5240 (ttp-110) REVERT: J 317 MET cc_start: 0.7538 (OUTLIER) cc_final: 0.7289 (tpt) REVERT: J 399 ARG cc_start: 0.5796 (mtt90) cc_final: 0.5098 (mtm-85) REVERT: J 409 ASP cc_start: 0.6848 (m-30) cc_final: 0.6625 (m-30) REVERT: J 416 TYR cc_start: 0.6446 (t80) cc_final: 0.6138 (t80) REVERT: J 417 GLU cc_start: 0.5474 (mt-10) cc_final: 0.4152 (mm-30) REVERT: J 420 GLU cc_start: 0.5706 (OUTLIER) cc_final: 0.5014 (tp30) REVERT: J 425 MET cc_start: 0.6422 (mmt) cc_final: 0.5875 (mmp) REVERT: K 7 ASP cc_start: 0.5817 (m-30) cc_final: 0.5557 (m-30) REVERT: K 42 GLU cc_start: 0.5155 (mp0) cc_final: 0.4517 (mp0) REVERT: K 48 LYS cc_start: 0.6456 (mmtp) cc_final: 0.5937 (mmtm) REVERT: K 57 GLU cc_start: 0.7312 (mm-30) cc_final: 0.6999 (mm-30) REVERT: K 62 ILE cc_start: 0.6945 (pt) cc_final: 0.6396 (mm) REVERT: K 63 GLU cc_start: 0.6699 (pt0) cc_final: 0.5787 (mt-10) REVERT: K 118 GLU cc_start: 0.6406 (OUTLIER) cc_final: 0.6172 (tt0) REVERT: K 221 ARG cc_start: 0.5720 (ttm110) cc_final: 0.5317 (ttm-80) REVERT: K 222 GLN cc_start: 0.6481 (OUTLIER) cc_final: 0.6197 (mt0) REVERT: K 258 ASP cc_start: 0.6478 (t0) cc_final: 0.6092 (t0) REVERT: K 392 GLU cc_start: 0.5574 (mt-10) cc_final: 0.5279 (tt0) REVERT: K 399 ARG cc_start: 0.6005 (mtt90) cc_final: 0.5392 (mtm180) REVERT: K 405 ASP cc_start: 0.6055 (m-30) cc_final: 0.5766 (m-30) REVERT: K 417 GLU cc_start: 0.5328 (mt-10) cc_final: 0.3930 (mm-30) REVERT: K 420 GLU cc_start: 0.6032 (OUTLIER) cc_final: 0.5235 (tp30) REVERT: K 425 MET cc_start: 0.6483 (mmm) cc_final: 0.6154 (mmp) REVERT: L 7 ASP cc_start: 0.5730 (m-30) cc_final: 0.5424 (m-30) REVERT: L 15 GLU cc_start: 0.5805 (mm-30) cc_final: 0.5346 (mm-30) REVERT: L 35 GLU cc_start: 0.6832 (OUTLIER) cc_final: 0.5706 (tp30) REVERT: L 48 LYS cc_start: 0.6622 (mmtp) cc_final: 0.6165 (mmtm) REVERT: L 50 MET cc_start: 0.6339 (OUTLIER) cc_final: 0.5909 (mmm) REVERT: L 57 GLU cc_start: 0.7149 (mm-30) cc_final: 0.6739 (mp0) REVERT: L 62 ILE cc_start: 0.6783 (tp) cc_final: 0.6468 (mt) REVERT: L 72 ASP cc_start: 0.6429 (t0) cc_final: 0.6003 (t0) REVERT: L 143 ASP cc_start: 0.6287 (m-30) cc_final: 0.5622 (m-30) REVERT: L 169 GLU cc_start: 0.6413 (OUTLIER) cc_final: 0.5942 (tt0) REVERT: L 197 PHE cc_start: 0.6628 (OUTLIER) cc_final: 0.6036 (m-80) REVERT: L 221 ARG cc_start: 0.5777 (ttm110) cc_final: 0.5317 (ttp-110) REVERT: L 222 GLN cc_start: 0.6441 (OUTLIER) cc_final: 0.6129 (mt0) REVERT: L 263 LEU cc_start: 0.6337 (OUTLIER) cc_final: 0.5927 (mp) REVERT: L 399 ARG cc_start: 0.6172 (mtt90) cc_final: 0.5239 (mtm-85) REVERT: L 403 ILE cc_start: 0.5988 (OUTLIER) cc_final: 0.5663 (pp) REVERT: L 409 ASP cc_start: 0.6869 (m-30) cc_final: 0.6645 (m-30) REVERT: L 417 GLU cc_start: 0.5448 (mt-10) cc_final: 0.5106 (mt-10) REVERT: L 420 GLU cc_start: 0.6172 (OUTLIER) cc_final: 0.5909 (mm-30) REVERT: L 425 MET cc_start: 0.6585 (mmm) cc_final: 0.6325 (mmp) REVERT: N 7 ASP cc_start: 0.5787 (m-30) cc_final: 0.5467 (m-30) REVERT: N 28 LEU cc_start: 0.6891 (OUTLIER) cc_final: 0.6566 (mp) REVERT: N 35 GLU cc_start: 0.7053 (OUTLIER) cc_final: 0.5855 (tp30) REVERT: N 42 GLU cc_start: 0.5386 (mp0) cc_final: 0.4741 (mp0) REVERT: N 48 LYS cc_start: 0.6945 (mmtp) cc_final: 0.6465 (mmtm) REVERT: N 50 MET cc_start: 0.6215 (mtm) cc_final: 0.5756 (mmm) REVERT: N 57 GLU cc_start: 0.7179 (mm-30) cc_final: 0.6894 (mm-30) REVERT: N 62 ILE cc_start: 0.6863 (pt) cc_final: 0.6505 (mt) REVERT: N 63 GLU cc_start: 0.6819 (pt0) cc_final: 0.5833 (mt-10) REVERT: N 86 ARG cc_start: 0.6599 (mmm-85) cc_final: 0.6364 (mmm-85) REVERT: N 156 ASP cc_start: 0.6857 (m-30) cc_final: 0.6563 (m-30) REVERT: N 182 GLU cc_start: 0.6669 (OUTLIER) cc_final: 0.5885 (tp30) REVERT: N 221 ARG cc_start: 0.5472 (ttm110) cc_final: 0.4999 (ttm-80) REVERT: N 273 MET cc_start: 0.7127 (mtp) cc_final: 0.6838 (mtp) REVERT: N 399 ARG cc_start: 0.6217 (mtt90) cc_final: 0.5495 (mtm-85) REVERT: N 417 GLU cc_start: 0.5487 (mt-10) cc_final: 0.4058 (mm-30) REVERT: N 420 GLU cc_start: 0.5805 (OUTLIER) cc_final: 0.5098 (tp30) REVERT: N 424 ASP cc_start: 0.6783 (OUTLIER) cc_final: 0.6551 (t70) REVERT: S 7 ASP cc_start: 0.5805 (m-30) cc_final: 0.5517 (m-30) REVERT: S 42 GLU cc_start: 0.5121 (mp0) cc_final: 0.4484 (mp0) REVERT: S 48 LYS cc_start: 0.6427 (mmtp) cc_final: 0.5911 (mmtm) REVERT: S 57 GLU cc_start: 0.7320 (mm-30) cc_final: 0.7006 (mm-30) REVERT: S 62 ILE cc_start: 0.6846 (pt) cc_final: 0.6347 (mm) REVERT: S 63 GLU cc_start: 0.6684 (pt0) cc_final: 0.5668 (mt-10) REVERT: S 118 GLU cc_start: 0.6391 (OUTLIER) cc_final: 0.6156 (tt0) REVERT: S 221 ARG cc_start: 0.5664 (ttm110) cc_final: 0.5254 (ttm-80) REVERT: S 222 GLN cc_start: 0.6501 (mt0) cc_final: 0.6229 (mt0) REVERT: S 258 ASP cc_start: 0.6467 (t0) cc_final: 0.6006 (t0) REVERT: S 392 GLU cc_start: 0.5556 (mt-10) cc_final: 0.5261 (tt0) REVERT: S 399 ARG cc_start: 0.5988 (mtt90) cc_final: 0.5373 (mtm180) REVERT: S 405 ASP cc_start: 0.6047 (m-30) cc_final: 0.5755 (m-30) REVERT: S 417 GLU cc_start: 0.5337 (mt-10) cc_final: 0.3939 (mm-30) REVERT: S 420 GLU cc_start: 0.6039 (OUTLIER) cc_final: 0.5241 (tp30) REVERT: S 424 ASP cc_start: 0.6765 (OUTLIER) cc_final: 0.6379 (t70) REVERT: S 425 MET cc_start: 0.6383 (mmm) cc_final: 0.6138 (mmp) REVERT: T 7 ASP cc_start: 0.5549 (m-30) cc_final: 0.5037 (m-30) REVERT: T 10 ARG cc_start: 0.5666 (ttp-110) cc_final: 0.5231 (ttm110) REVERT: T 50 MET cc_start: 0.6400 (OUTLIER) cc_final: 0.6009 (mmm) REVERT: T 62 ILE cc_start: 0.6799 (pt) cc_final: 0.6516 (mt) REVERT: T 63 GLU cc_start: 0.6610 (pt0) cc_final: 0.6049 (mt-10) REVERT: T 72 ASP cc_start: 0.6208 (t0) cc_final: 0.5631 (t0) REVERT: T 96 LYS cc_start: 0.6116 (OUTLIER) cc_final: 0.5717 (mttp) REVERT: T 118 GLU cc_start: 0.6165 (OUTLIER) cc_final: 0.5837 (tt0) REVERT: T 175 GLU cc_start: 0.6648 (OUTLIER) cc_final: 0.6394 (mt-10) REVERT: T 180 GLU cc_start: 0.6582 (mt-10) cc_final: 0.6254 (mt-10) REVERT: T 182 GLU cc_start: 0.6667 (OUTLIER) cc_final: 0.5996 (tp30) REVERT: T 221 ARG cc_start: 0.5581 (ttm110) cc_final: 0.5187 (ttp-110) REVERT: T 258 ASP cc_start: 0.6695 (t0) cc_final: 0.6120 (t0) REVERT: T 366 ILE cc_start: 0.6681 (pt) cc_final: 0.6139 (mm) REVERT: T 399 ARG cc_start: 0.6040 (mtt90) cc_final: 0.5483 (mtm180) REVERT: T 417 GLU cc_start: 0.5141 (mt-10) cc_final: 0.3862 (mm-30) REVERT: T 420 GLU cc_start: 0.5868 (mt-10) cc_final: 0.5030 (tm-30) REVERT: T 424 ASP cc_start: 0.6674 (OUTLIER) cc_final: 0.6236 (t0) REVERT: U 7 ASP cc_start: 0.5873 (m-30) cc_final: 0.5380 (m-30) REVERT: U 10 ARG cc_start: 0.5658 (ttp-110) cc_final: 0.5254 (ttp80) REVERT: U 26 ASP cc_start: 0.6158 (p0) cc_final: 0.5923 (p0) REVERT: U 35 GLU cc_start: 0.6835 (OUTLIER) cc_final: 0.5682 (tp30) REVERT: U 42 GLU cc_start: 0.4946 (mp0) cc_final: 0.4456 (mp0) REVERT: U 48 LYS cc_start: 0.6510 (mmtp) cc_final: 0.5954 (mmtp) REVERT: U 50 MET cc_start: 0.6510 (OUTLIER) cc_final: 0.5695 (mmm) REVERT: U 57 GLU cc_start: 0.7139 (OUTLIER) cc_final: 0.6381 (mm-30) REVERT: U 62 ILE cc_start: 0.6953 (pt) cc_final: 0.6668 (mt) REVERT: U 63 GLU cc_start: 0.6577 (pt0) cc_final: 0.5713 (mt-10) REVERT: U 72 ASP cc_start: 0.6031 (t0) cc_final: 0.5565 (t70) REVERT: U 98 ASP cc_start: 0.6934 (OUTLIER) cc_final: 0.6677 (p0) REVERT: U 116 GLU cc_start: 0.6282 (pt0) cc_final: 0.5807 (pt0) REVERT: U 118 GLU cc_start: 0.6294 (OUTLIER) cc_final: 0.5894 (tt0) REVERT: U 143 ASP cc_start: 0.6106 (m-30) cc_final: 0.5804 (m-30) REVERT: U 221 ARG cc_start: 0.5661 (ttm110) cc_final: 0.5370 (ttp-110) REVERT: U 358 ARG cc_start: 0.6425 (mtm110) cc_final: 0.6133 (mtm110) REVERT: U 373 MET cc_start: 0.6296 (ptt) cc_final: 0.5899 (ptm) REVERT: U 399 ARG cc_start: 0.5923 (mtt90) cc_final: 0.5395 (mtm180) REVERT: U 403 ILE cc_start: 0.5960 (OUTLIER) cc_final: 0.5649 (pp) REVERT: U 417 GLU cc_start: 0.5418 (mt-10) cc_final: 0.4115 (mm-30) REVERT: U 420 GLU cc_start: 0.6174 (OUTLIER) cc_final: 0.5408 (tp30) REVERT: U 425 MET cc_start: 0.6413 (mmm) cc_final: 0.6077 (mmp) REVERT: V 7 ASP cc_start: 0.5807 (m-30) cc_final: 0.5393 (m-30) REVERT: V 10 ARG cc_start: 0.5479 (ttp-110) cc_final: 0.4877 (ttp80) REVERT: V 15 GLU cc_start: 0.5937 (mm-30) cc_final: 0.5369 (mm-30) REVERT: V 35 GLU cc_start: 0.7181 (OUTLIER) cc_final: 0.5921 (tp30) REVERT: V 42 GLU cc_start: 0.5280 (mp0) cc_final: 0.4724 (mp0) REVERT: V 48 LYS cc_start: 0.6535 (mmtp) cc_final: 0.6092 (mmtm) REVERT: V 57 GLU cc_start: 0.7135 (mm-30) cc_final: 0.6827 (mm-30) REVERT: V 62 ILE cc_start: 0.6737 (tp) cc_final: 0.6342 (mm) REVERT: V 63 GLU cc_start: 0.6580 (pt0) cc_final: 0.6070 (mt-10) REVERT: V 67 MET cc_start: 0.7516 (OUTLIER) cc_final: 0.6296 (mtt) REVERT: V 72 ASP cc_start: 0.6083 (t0) cc_final: 0.5595 (t70) REVERT: V 221 ARG cc_start: 0.5501 (ttm110) cc_final: 0.5220 (ttp-110) REVERT: V 222 GLN cc_start: 0.6630 (OUTLIER) cc_final: 0.6369 (mt0) REVERT: V 258 ASP cc_start: 0.6568 (t0) cc_final: 0.6184 (t0) REVERT: V 358 ARG cc_start: 0.6527 (mtm110) cc_final: 0.6260 (mtp85) REVERT: V 366 ILE cc_start: 0.6765 (pt) cc_final: 0.6163 (mm) REVERT: V 370 ILE cc_start: 0.4997 (OUTLIER) cc_final: 0.4767 (mp) REVERT: V 392 GLU cc_start: 0.5871 (mt-10) cc_final: 0.5618 (tt0) REVERT: V 399 ARG cc_start: 0.5852 (mtt90) cc_final: 0.5214 (mtm180) REVERT: V 409 ASP cc_start: 0.6690 (m-30) cc_final: 0.6458 (m-30) REVERT: V 417 GLU cc_start: 0.5073 (mt-10) cc_final: 0.3733 (mm-30) REVERT: V 420 GLU cc_start: 0.5777 (OUTLIER) cc_final: 0.4552 (tm-30) REVERT: Y 7 ASP cc_start: 0.5771 (m-30) cc_final: 0.5359 (m-30) REVERT: Y 10 ARG cc_start: 0.5510 (ttp-110) cc_final: 0.4905 (ttp80) REVERT: Y 15 GLU cc_start: 0.5961 (mm-30) cc_final: 0.5385 (mm-30) REVERT: Y 35 GLU cc_start: 0.7192 (OUTLIER) cc_final: 0.6961 (tp30) REVERT: Y 42 GLU cc_start: 0.5205 (mp0) cc_final: 0.4659 (mp0) REVERT: Y 48 LYS cc_start: 0.6423 (mmtp) cc_final: 0.5969 (mmtm) REVERT: Y 50 MET cc_start: 0.6365 (OUTLIER) cc_final: 0.5816 (mmm) REVERT: Y 57 GLU cc_start: 0.7142 (mm-30) cc_final: 0.6865 (mm-30) REVERT: Y 62 ILE cc_start: 0.6635 (tp) cc_final: 0.6292 (mm) REVERT: Y 67 MET cc_start: 0.7528 (OUTLIER) cc_final: 0.6607 (mtt) REVERT: Y 72 ASP cc_start: 0.6101 (t0) cc_final: 0.5666 (t70) REVERT: Y 182 GLU cc_start: 0.5994 (tt0) cc_final: 0.5325 (tp30) REVERT: Y 221 ARG cc_start: 0.5522 (ttm110) cc_final: 0.5229 (ttp-110) REVERT: Y 222 GLN cc_start: 0.6625 (OUTLIER) cc_final: 0.6365 (mt0) REVERT: Y 258 ASP cc_start: 0.6583 (t0) cc_final: 0.6208 (t0) REVERT: Y 358 ARG cc_start: 0.6533 (mtm110) cc_final: 0.6268 (mtp85) REVERT: Y 366 ILE cc_start: 0.6762 (pt) cc_final: 0.6163 (mm) REVERT: Y 370 ILE cc_start: 0.4991 (OUTLIER) cc_final: 0.4768 (mp) REVERT: Y 399 ARG cc_start: 0.5816 (mtt90) cc_final: 0.5185 (mtm180) REVERT: Y 409 ASP cc_start: 0.6729 (m-30) cc_final: 0.6506 (m-30) REVERT: Y 417 GLU cc_start: 0.5063 (mt-10) cc_final: 0.3745 (mm-30) REVERT: Y 420 GLU cc_start: 0.5680 (OUTLIER) cc_final: 0.4618 (tm-30) REVERT: Z 7 ASP cc_start: 0.5487 (m-30) cc_final: 0.4962 (m-30) REVERT: Z 10 ARG cc_start: 0.5625 (ttp-110) cc_final: 0.5193 (ttm110) REVERT: Z 15 GLU cc_start: 0.5811 (mm-30) cc_final: 0.5364 (mm-30) REVERT: Z 35 GLU cc_start: 0.7153 (OUTLIER) cc_final: 0.6897 (tp30) REVERT: Z 50 MET cc_start: 0.6177 (OUTLIER) cc_final: 0.5668 (mmm) REVERT: Z 62 ILE cc_start: 0.6838 (pt) cc_final: 0.6531 (mt) REVERT: Z 63 GLU cc_start: 0.6625 (pt0) cc_final: 0.6032 (mt-10) REVERT: Z 72 ASP cc_start: 0.6196 (t0) cc_final: 0.5615 (t0) REVERT: Z 118 GLU cc_start: 0.6208 (OUTLIER) cc_final: 0.5886 (tt0) REVERT: Z 180 GLU cc_start: 0.6587 (mt-10) cc_final: 0.6258 (mt-10) REVERT: Z 182 GLU cc_start: 0.6673 (OUTLIER) cc_final: 0.6002 (tp30) REVERT: Z 221 ARG cc_start: 0.5506 (ttm110) cc_final: 0.5116 (ttp-110) REVERT: Z 258 ASP cc_start: 0.6695 (t0) cc_final: 0.6114 (t0) REVERT: Z 366 ILE cc_start: 0.6671 (pt) cc_final: 0.6148 (mm) REVERT: Z 370 ILE cc_start: 0.4998 (OUTLIER) cc_final: 0.4765 (mp) REVERT: Z 399 ARG cc_start: 0.6132 (mtt90) cc_final: 0.5566 (mtm180) REVERT: Z 417 GLU cc_start: 0.5155 (mt-10) cc_final: 0.3876 (mm-30) REVERT: Z 420 GLU cc_start: 0.5877 (mt-10) cc_final: 0.5045 (tm-30) REVERT: Z 424 ASP cc_start: 0.6712 (OUTLIER) cc_final: 0.6261 (t0) REVERT: Z 425 MET cc_start: 0.6461 (mmp) cc_final: 0.6250 (mmp) REVERT: b 7 ASP cc_start: 0.5894 (m-30) cc_final: 0.5391 (m-30) REVERT: b 10 ARG cc_start: 0.5788 (ttp-110) cc_final: 0.5430 (ttp80) REVERT: b 26 ASP cc_start: 0.6157 (p0) cc_final: 0.5925 (p0) REVERT: b 35 GLU cc_start: 0.6890 (OUTLIER) cc_final: 0.5659 (tp30) REVERT: b 42 GLU cc_start: 0.4957 (mp0) cc_final: 0.4468 (mp0) REVERT: b 48 LYS cc_start: 0.6512 (mmtp) cc_final: 0.5955 (mmtp) REVERT: b 50 MET cc_start: 0.6453 (OUTLIER) cc_final: 0.5666 (mmm) REVERT: b 57 GLU cc_start: 0.7135 (OUTLIER) cc_final: 0.6880 (mp0) REVERT: b 63 GLU cc_start: 0.6630 (pt0) cc_final: 0.5652 (mt-10) REVERT: b 72 ASP cc_start: 0.6036 (t0) cc_final: 0.5567 (t70) REVERT: b 98 ASP cc_start: 0.6883 (OUTLIER) cc_final: 0.6625 (p0) REVERT: b 116 GLU cc_start: 0.6280 (pt0) cc_final: 0.5818 (pt0) REVERT: b 118 GLU cc_start: 0.6280 (OUTLIER) cc_final: 0.5882 (tt0) REVERT: b 143 ASP cc_start: 0.6024 (m-30) cc_final: 0.5732 (m-30) REVERT: b 221 ARG cc_start: 0.5617 (ttm110) cc_final: 0.5363 (ttp-110) REVERT: b 358 ARG cc_start: 0.6437 (mtm110) cc_final: 0.6134 (mtm110) REVERT: b 373 MET cc_start: 0.6117 (ptp) cc_final: 0.5753 (ptm) REVERT: b 399 ARG cc_start: 0.5910 (mtt90) cc_final: 0.5383 (mtm180) REVERT: b 403 ILE cc_start: 0.5989 (OUTLIER) cc_final: 0.5625 (pp) REVERT: b 409 ASP cc_start: 0.6677 (m-30) cc_final: 0.6417 (m-30) REVERT: b 417 GLU cc_start: 0.5411 (mt-10) cc_final: 0.4106 (mm-30) REVERT: b 420 GLU cc_start: 0.6118 (OUTLIER) cc_final: 0.5400 (tp30) REVERT: b 425 MET cc_start: 0.6408 (mmm) cc_final: 0.6082 (mmp) outliers start: 243 outliers final: 102 residues processed: 1004 average time/residue: 1.5682 time to fit residues: 1911.8248 Evaluate side-chains 1064 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 875 time to evaluate : 4.376 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 28 LEU Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 57 GLU Chi-restraints excluded: chain B residue 98 ASP Chi-restraints excluded: chain B residue 175 GLU Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 334 ASN Chi-restraints excluded: chain B residue 359 GLN Chi-restraints excluded: chain B residue 370 ILE Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain D residue 5 ARG Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 28 LEU Chi-restraints excluded: chain D residue 35 GLU Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 54 SER Chi-restraints excluded: chain D residue 115 LYS Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 166 CYS Chi-restraints excluded: chain D residue 168 ARG Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain D residue 222 GLN Chi-restraints excluded: chain D residue 263 LEU Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 358 ARG Chi-restraints excluded: chain D residue 359 GLN Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 403 ILE Chi-restraints excluded: chain D residue 420 GLU Chi-restraints excluded: chain F residue 28 LEU Chi-restraints excluded: chain F residue 35 GLU Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 54 SER Chi-restraints excluded: chain F residue 118 GLU Chi-restraints excluded: chain F residue 166 CYS Chi-restraints excluded: chain F residue 168 ARG Chi-restraints excluded: chain F residue 182 GLU Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 334 ASN Chi-restraints excluded: chain F residue 359 GLN Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain F residue 424 ASP Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 35 GLU Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 54 SER Chi-restraints excluded: chain J residue 98 ASP Chi-restraints excluded: chain J residue 175 GLU Chi-restraints excluded: chain J residue 182 GLU Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 328 THR Chi-restraints excluded: chain J residue 334 ASN Chi-restraints excluded: chain J residue 370 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 54 SER Chi-restraints excluded: chain K residue 77 VAL Chi-restraints excluded: chain K residue 118 GLU Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 222 GLN Chi-restraints excluded: chain K residue 370 ILE 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 28 LEU Chi-restraints excluded: chain L residue 35 GLU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 50 MET Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 115 LYS Chi-restraints excluded: chain L residue 169 GLU Chi-restraints excluded: chain L residue 197 PHE Chi-restraints excluded: chain L residue 222 GLN Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 328 THR Chi-restraints excluded: chain L residue 370 ILE Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain L residue 424 ASP Chi-restraints excluded: chain N residue 28 LEU Chi-restraints excluded: chain N residue 35 GLU Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 118 GLU Chi-restraints excluded: chain N residue 182 GLU Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain N residue 370 ILE Chi-restraints excluded: chain N residue 403 ILE Chi-restraints excluded: chain N residue 420 GLU Chi-restraints excluded: chain N residue 424 ASP Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 54 SER Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 118 GLU Chi-restraints excluded: chain S residue 175 GLU Chi-restraints excluded: chain S residue 197 PHE Chi-restraints excluded: chain S residue 370 ILE 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 S residue 424 ASP Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 50 MET Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 96 LYS Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 175 GLU Chi-restraints excluded: chain T residue 182 GLU Chi-restraints excluded: chain T residue 398 ILE Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 424 ASP Chi-restraints excluded: chain U residue 35 GLU Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 50 MET Chi-restraints excluded: chain U residue 54 SER Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 98 ASP Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain U residue 118 GLU Chi-restraints excluded: chain U residue 182 GLU Chi-restraints excluded: chain U residue 263 LEU Chi-restraints excluded: chain U residue 398 ILE Chi-restraints excluded: chain U residue 403 ILE Chi-restraints excluded: chain U residue 420 GLU Chi-restraints excluded: chain U residue 424 ASP Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 67 MET Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 98 ASP Chi-restraints excluded: chain V residue 115 LYS Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 222 GLN Chi-restraints excluded: chain V residue 334 ASN Chi-restraints excluded: chain V residue 370 ILE Chi-restraints excluded: chain V residue 373 MET Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 424 ASP Chi-restraints excluded: chain Y residue 35 GLU Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 50 MET Chi-restraints excluded: chain Y residue 67 MET Chi-restraints excluded: chain Y residue 77 VAL Chi-restraints excluded: chain Y residue 98 ASP Chi-restraints excluded: chain Y residue 115 LYS Chi-restraints excluded: chain Y residue 222 GLN Chi-restraints excluded: chain Y residue 334 ASN Chi-restraints excluded: chain Y residue 370 ILE Chi-restraints excluded: chain Y residue 373 MET Chi-restraints excluded: chain Y residue 403 ILE Chi-restraints excluded: chain Y residue 420 GLU Chi-restraints excluded: chain Y residue 424 ASP Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 50 MET Chi-restraints excluded: chain Z residue 54 SER Chi-restraints excluded: chain Z residue 77 VAL Chi-restraints excluded: chain Z residue 118 GLU Chi-restraints excluded: chain Z residue 123 THR Chi-restraints excluded: chain Z residue 182 GLU Chi-restraints excluded: chain Z residue 370 ILE Chi-restraints excluded: chain Z residue 398 ILE Chi-restraints excluded: chain Z residue 403 ILE Chi-restraints excluded: chain Z residue 424 ASP Chi-restraints excluded: chain b residue 35 GLU Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain b residue 50 MET Chi-restraints excluded: chain b residue 54 SER Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 98 ASP Chi-restraints excluded: chain b residue 115 LYS Chi-restraints excluded: chain b residue 118 GLU Chi-restraints excluded: chain b residue 182 GLU Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain b residue 398 ILE Chi-restraints excluded: chain b residue 403 ILE Chi-restraints excluded: chain b residue 420 GLU Chi-restraints excluded: chain b residue 424 ASP Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 630 random chunks: chunk 204 optimal weight: 5.9990 chunk 548 optimal weight: 6.9990 chunk 120 optimal weight: 5.9990 chunk 357 optimal weight: 5.9990 chunk 150 optimal weight: 8.9990 chunk 609 optimal weight: 0.5980 chunk 506 optimal weight: 0.9990 chunk 282 optimal weight: 0.0270 chunk 50 optimal weight: 3.9990 chunk 201 optimal weight: 5.9990 chunk 320 optimal weight: 10.0000 overall best weight: 2.3244 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 ASN ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 33 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 16 ASN ** L 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 223 HIS T 16 ASN T 149 ASN T 267 GLN U 16 ASN ** U 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Z 16 ASN Z 267 GLN b 16 ASN b 33 ASN Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6528 moved from start: 0.2318 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 50596 Z= 0.231 Angle : 0.514 4.410 68656 Z= 0.277 Chirality : 0.043 0.152 7518 Planarity : 0.004 0.044 8988 Dihedral : 5.430 59.982 6988 Min Nonbonded Distance : 1.893 Molprobity Statistics. All-atom Clashscore : 15.81 Ramachandran Plot: Outliers : 0.02 % Allowed : 5.39 % Favored : 94.60 % Rotamer: Outliers : 5.12 % Allowed : 15.56 % Favored : 79.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.22 (0.10), residues: 6258 helix: 1.19 (0.11), residues: 2534 sheet: -0.57 (0.16), residues: 882 loop : -0.48 (0.11), residues: 2842 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP V 423 HIS 0.005 0.001 HIS B 185 PHE 0.017 0.002 PHE J 197 TYR 0.027 0.002 TYR U 294 ARG 0.005 0.000 ARG Y 427 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1128 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 260 poor density : 868 time to evaluate : 4.374 Fit side-chains REVERT: B 7 ASP cc_start: 0.5694 (m-30) cc_final: 0.5190 (m-30) REVERT: B 10 ARG cc_start: 0.5862 (ttp-110) cc_final: 0.5288 (ttp80) REVERT: B 35 GLU cc_start: 0.6800 (OUTLIER) cc_final: 0.5694 (tp30) REVERT: B 42 GLU cc_start: 0.5443 (mp0) cc_final: 0.4754 (mp0) REVERT: B 48 LYS cc_start: 0.6574 (mmtp) cc_final: 0.6040 (mmtp) REVERT: B 50 MET cc_start: 0.6453 (OUTLIER) cc_final: 0.5603 (mmm) REVERT: B 57 GLU cc_start: 0.7038 (OUTLIER) cc_final: 0.6546 (mp0) REVERT: B 62 ILE cc_start: 0.6779 (pt) cc_final: 0.6567 (mt) REVERT: B 72 ASP cc_start: 0.5912 (t0) cc_final: 0.5407 (t70) REVERT: B 168 ARG cc_start: 0.6204 (mtm110) cc_final: 0.5710 (mtm-85) REVERT: B 175 GLU cc_start: 0.6623 (OUTLIER) cc_final: 0.6168 (mt-10) REVERT: B 221 ARG cc_start: 0.5752 (ttm110) cc_final: 0.5228 (ttp-110) REVERT: B 359 GLN cc_start: 0.6741 (OUTLIER) cc_final: 0.6417 (mt0) REVERT: B 399 ARG cc_start: 0.5810 (mtt90) cc_final: 0.5105 (mtm-85) REVERT: B 409 ASP cc_start: 0.6834 (m-30) cc_final: 0.6613 (m-30) REVERT: B 416 TYR cc_start: 0.6408 (t80) cc_final: 0.6070 (t80) REVERT: B 417 GLU cc_start: 0.5392 (mt-10) cc_final: 0.4092 (mm-30) REVERT: B 420 GLU cc_start: 0.5694 (OUTLIER) cc_final: 0.5142 (mm-30) REVERT: B 425 MET cc_start: 0.6421 (mmt) cc_final: 0.5875 (mmp) REVERT: D 5 ARG cc_start: 0.5884 (OUTLIER) cc_final: 0.5077 (ttt180) REVERT: D 7 ASP cc_start: 0.5721 (m-30) cc_final: 0.5455 (m-30) REVERT: D 15 GLU cc_start: 0.6243 (OUTLIER) cc_final: 0.5691 (mm-30) REVERT: D 35 GLU cc_start: 0.6848 (OUTLIER) cc_final: 0.5744 (tp30) REVERT: D 48 LYS cc_start: 0.6541 (mmtp) cc_final: 0.6078 (mmtm) REVERT: D 50 MET cc_start: 0.6452 (OUTLIER) cc_final: 0.5974 (mmm) REVERT: D 57 GLU cc_start: 0.7154 (mm-30) cc_final: 0.6742 (mp0) REVERT: D 62 ILE cc_start: 0.6772 (tp) cc_final: 0.6534 (mt) REVERT: D 72 ASP cc_start: 0.6395 (t0) cc_final: 0.5996 (t0) REVERT: D 123 THR cc_start: 0.7180 (OUTLIER) cc_final: 0.6904 (p) REVERT: D 143 ASP cc_start: 0.6291 (m-30) cc_final: 0.5556 (m-30) REVERT: D 168 ARG cc_start: 0.6054 (OUTLIER) cc_final: 0.5774 (mtm-85) REVERT: D 197 PHE cc_start: 0.6619 (OUTLIER) cc_final: 0.6045 (m-80) REVERT: D 222 GLN cc_start: 0.6435 (OUTLIER) cc_final: 0.6125 (mt0) REVERT: D 263 LEU cc_start: 0.6382 (OUTLIER) cc_final: 0.5969 (mp) REVERT: D 358 ARG cc_start: 0.6493 (OUTLIER) cc_final: 0.5813 (mtm110) REVERT: D 359 GLN cc_start: 0.6698 (OUTLIER) cc_final: 0.6376 (mt0) REVERT: D 373 MET cc_start: 0.6470 (OUTLIER) cc_final: 0.6041 (ptp) REVERT: D 399 ARG cc_start: 0.5842 (mtt90) cc_final: 0.5170 (mtm-85) REVERT: D 403 ILE cc_start: 0.6004 (OUTLIER) cc_final: 0.5728 (pp) REVERT: D 409 ASP cc_start: 0.6765 (m-30) cc_final: 0.6536 (m-30) REVERT: D 417 GLU cc_start: 0.5454 (mt-10) cc_final: 0.5076 (mt-10) REVERT: D 420 GLU cc_start: 0.6184 (OUTLIER) cc_final: 0.5927 (mm-30) REVERT: D 425 MET cc_start: 0.6568 (mmm) cc_final: 0.6281 (mmp) REVERT: F 7 ASP cc_start: 0.5854 (m-30) cc_final: 0.5520 (m-30) REVERT: F 28 LEU cc_start: 0.6860 (OUTLIER) cc_final: 0.6526 (mp) REVERT: F 35 GLU cc_start: 0.7059 (OUTLIER) cc_final: 0.5855 (tp30) REVERT: F 42 GLU cc_start: 0.5489 (mp0) cc_final: 0.4838 (mp0) REVERT: F 48 LYS cc_start: 0.6904 (mmtp) cc_final: 0.6437 (mmtm) REVERT: F 50 MET cc_start: 0.6237 (mtm) cc_final: 0.5779 (mmm) REVERT: F 57 GLU cc_start: 0.7178 (mm-30) cc_final: 0.6887 (mm-30) REVERT: F 62 ILE cc_start: 0.6626 (pt) cc_final: 0.6303 (mm) REVERT: F 63 GLU cc_start: 0.6794 (pt0) cc_final: 0.5865 (mt-10) REVERT: F 86 ARG cc_start: 0.6617 (mmm-85) cc_final: 0.6405 (mmm-85) REVERT: F 168 ARG cc_start: 0.6079 (OUTLIER) cc_final: 0.5746 (mtm-85) REVERT: F 180 GLU cc_start: 0.6815 (mt-10) cc_final: 0.6546 (mt-10) REVERT: F 221 ARG cc_start: 0.5456 (ttm110) cc_final: 0.4979 (ttm-80) REVERT: F 273 MET cc_start: 0.7159 (mtp) cc_final: 0.6880 (mtp) REVERT: F 359 GLN cc_start: 0.6728 (OUTLIER) cc_final: 0.6517 (mt0) REVERT: F 399 ARG cc_start: 0.6255 (mtt90) cc_final: 0.5539 (mtm-85) REVERT: F 417 GLU cc_start: 0.5467 (mt-10) cc_final: 0.4116 (mm-30) REVERT: F 420 GLU cc_start: 0.5812 (OUTLIER) cc_final: 0.5101 (tp30) REVERT: F 424 ASP cc_start: 0.6792 (OUTLIER) cc_final: 0.6557 (t70) REVERT: J 7 ASP cc_start: 0.5642 (m-30) cc_final: 0.5155 (m-30) REVERT: J 10 ARG cc_start: 0.5845 (ttp-110) cc_final: 0.5287 (ttp80) REVERT: J 35 GLU cc_start: 0.6819 (OUTLIER) cc_final: 0.5708 (tp30) REVERT: J 42 GLU cc_start: 0.5423 (mp0) cc_final: 0.4735 (mp0) REVERT: J 48 LYS cc_start: 0.6548 (mmtp) cc_final: 0.6021 (mmtp) REVERT: J 50 MET cc_start: 0.6466 (OUTLIER) cc_final: 0.5740 (mmm) REVERT: J 62 ILE cc_start: 0.6794 (pt) cc_final: 0.6562 (mt) REVERT: J 72 ASP cc_start: 0.5923 (t0) cc_final: 0.5406 (t70) REVERT: J 168 ARG cc_start: 0.6140 (mtm110) cc_final: 0.5654 (mtm-85) REVERT: J 175 GLU cc_start: 0.6533 (OUTLIER) cc_final: 0.6113 (mt-10) REVERT: J 182 GLU cc_start: 0.6472 (OUTLIER) cc_final: 0.5744 (tp30) REVERT: J 197 PHE cc_start: 0.6199 (OUTLIER) cc_final: 0.5543 (p90) REVERT: J 198 LYS cc_start: 0.6809 (mtpp) cc_final: 0.6116 (mtpt) REVERT: J 221 ARG cc_start: 0.5727 (ttm110) cc_final: 0.5204 (ttp-110) REVERT: J 317 MET cc_start: 0.7521 (OUTLIER) cc_final: 0.7291 (tpt) REVERT: J 359 GLN cc_start: 0.6780 (OUTLIER) cc_final: 0.6437 (mt0) REVERT: J 399 ARG cc_start: 0.5836 (mtt90) cc_final: 0.5113 (mtm-85) REVERT: J 405 ASP cc_start: 0.6331 (m-30) cc_final: 0.5989 (m-30) REVERT: J 409 ASP cc_start: 0.6861 (m-30) cc_final: 0.6631 (m-30) REVERT: J 416 TYR cc_start: 0.6421 (t80) cc_final: 0.6108 (t80) REVERT: J 417 GLU cc_start: 0.5410 (mt-10) cc_final: 0.4112 (mm-30) REVERT: J 420 GLU cc_start: 0.5715 (OUTLIER) cc_final: 0.5031 (tp30) REVERT: J 425 MET cc_start: 0.6488 (mmt) cc_final: 0.5903 (mmp) REVERT: K 7 ASP cc_start: 0.5855 (m-30) cc_final: 0.5587 (m-30) REVERT: K 42 GLU cc_start: 0.5129 (mp0) cc_final: 0.4482 (mp0) REVERT: K 48 LYS cc_start: 0.6519 (mmtp) cc_final: 0.5979 (mmtm) REVERT: K 50 MET cc_start: 0.6377 (OUTLIER) cc_final: 0.6019 (mmm) REVERT: K 57 GLU cc_start: 0.7225 (mm-30) cc_final: 0.6650 (mp0) REVERT: K 63 GLU cc_start: 0.6660 (pt0) cc_final: 0.5570 (mt-10) REVERT: K 67 MET cc_start: 0.7637 (OUTLIER) cc_final: 0.5568 (mmt) REVERT: K 118 GLU cc_start: 0.6378 (OUTLIER) cc_final: 0.6141 (tt0) REVERT: K 221 ARG cc_start: 0.5737 (ttm110) cc_final: 0.5333 (ttm-80) REVERT: K 222 GLN cc_start: 0.6485 (mt0) cc_final: 0.6202 (mt0) REVERT: K 258 ASP cc_start: 0.6452 (t0) cc_final: 0.5994 (t0) REVERT: K 392 GLU cc_start: 0.5567 (mt-10) cc_final: 0.5283 (tt0) REVERT: K 399 ARG cc_start: 0.5964 (mtt90) cc_final: 0.5368 (mtm180) REVERT: K 405 ASP cc_start: 0.6043 (m-30) cc_final: 0.5742 (m-30) REVERT: K 417 GLU cc_start: 0.5298 (mt-10) cc_final: 0.3918 (mm-30) REVERT: K 420 GLU cc_start: 0.6025 (OUTLIER) cc_final: 0.5233 (tp30) REVERT: K 425 MET cc_start: 0.6458 (mmm) cc_final: 0.6152 (mmp) REVERT: L 7 ASP cc_start: 0.5744 (m-30) cc_final: 0.5430 (m-30) REVERT: L 15 GLU cc_start: 0.5779 (mm-30) cc_final: 0.5392 (mm-30) REVERT: L 35 GLU cc_start: 0.6847 (OUTLIER) cc_final: 0.5712 (tp30) REVERT: L 48 LYS cc_start: 0.6563 (mmtp) cc_final: 0.6108 (mmtm) REVERT: L 50 MET cc_start: 0.6363 (OUTLIER) cc_final: 0.5932 (mmm) REVERT: L 57 GLU cc_start: 0.7145 (mm-30) cc_final: 0.6745 (mp0) REVERT: L 62 ILE cc_start: 0.6741 (tp) cc_final: 0.6492 (mt) REVERT: L 72 ASP cc_start: 0.6384 (t0) cc_final: 0.6000 (t0) REVERT: L 143 ASP cc_start: 0.6294 (m-30) cc_final: 0.5625 (m-30) REVERT: L 169 GLU cc_start: 0.6444 (OUTLIER) cc_final: 0.5990 (tt0) REVERT: L 197 PHE cc_start: 0.6618 (OUTLIER) cc_final: 0.6043 (m-80) REVERT: L 221 ARG cc_start: 0.5763 (ttm110) cc_final: 0.5297 (ttp-110) REVERT: L 222 GLN cc_start: 0.6431 (OUTLIER) cc_final: 0.6126 (mt0) REVERT: L 263 LEU cc_start: 0.6338 (OUTLIER) cc_final: 0.5922 (mp) REVERT: L 373 MET cc_start: 0.6439 (OUTLIER) cc_final: 0.6014 (ptp) REVERT: L 399 ARG cc_start: 0.5978 (mtt90) cc_final: 0.5175 (mtm-85) REVERT: L 403 ILE cc_start: 0.6049 (OUTLIER) cc_final: 0.5737 (pp) REVERT: L 417 GLU cc_start: 0.5440 (mt-10) cc_final: 0.5107 (mt-10) REVERT: L 420 GLU cc_start: 0.6177 (OUTLIER) cc_final: 0.5931 (mm-30) REVERT: L 425 MET cc_start: 0.6571 (mmm) cc_final: 0.6331 (mmp) REVERT: N 7 ASP cc_start: 0.5797 (m-30) cc_final: 0.5474 (m-30) REVERT: N 28 LEU cc_start: 0.6867 (OUTLIER) cc_final: 0.6532 (mp) REVERT: N 35 GLU cc_start: 0.7044 (OUTLIER) cc_final: 0.5842 (tp30) REVERT: N 42 GLU cc_start: 0.5469 (mp0) cc_final: 0.4819 (mp0) REVERT: N 48 LYS cc_start: 0.6893 (mmtp) cc_final: 0.6427 (mmtm) REVERT: N 50 MET cc_start: 0.6232 (mtm) cc_final: 0.5773 (mmm) REVERT: N 57 GLU cc_start: 0.7170 (mm-30) cc_final: 0.6878 (mm-30) REVERT: N 62 ILE cc_start: 0.6877 (pt) cc_final: 0.6530 (mt) REVERT: N 63 GLU cc_start: 0.6813 (pt0) cc_final: 0.5841 (mt-10) REVERT: N 86 ARG cc_start: 0.6590 (mmm-85) cc_final: 0.6372 (mmm-85) REVERT: N 156 ASP cc_start: 0.6903 (m-30) cc_final: 0.6645 (m-30) REVERT: N 182 GLU cc_start: 0.6660 (OUTLIER) cc_final: 0.5884 (tp30) REVERT: N 221 ARG cc_start: 0.5452 (ttm110) cc_final: 0.4968 (ttm-80) REVERT: N 273 MET cc_start: 0.7131 (mtp) cc_final: 0.6850 (mtp) REVERT: N 399 ARG cc_start: 0.6219 (mtt90) cc_final: 0.5500 (mtm-85) REVERT: N 417 GLU cc_start: 0.5462 (mt-10) cc_final: 0.4113 (mm-30) REVERT: N 420 GLU cc_start: 0.5815 (OUTLIER) cc_final: 0.5102 (tp30) REVERT: N 424 ASP cc_start: 0.6785 (OUTLIER) cc_final: 0.6550 (t70) REVERT: S 7 ASP cc_start: 0.5842 (m-30) cc_final: 0.5567 (m-30) REVERT: S 42 GLU cc_start: 0.5129 (mp0) cc_final: 0.4479 (mp0) REVERT: S 48 LYS cc_start: 0.6473 (mmtp) cc_final: 0.5988 (mmtm) REVERT: S 57 GLU cc_start: 0.7234 (mm-30) cc_final: 0.6655 (mp0) REVERT: S 62 ILE cc_start: 0.6842 (pt) cc_final: 0.6360 (mm) REVERT: S 63 GLU cc_start: 0.6655 (pt0) cc_final: 0.5653 (mt-10) REVERT: S 67 MET cc_start: 0.7673 (OUTLIER) cc_final: 0.5765 (mmt) REVERT: S 118 GLU cc_start: 0.6389 (OUTLIER) cc_final: 0.6147 (tt0) REVERT: S 221 ARG cc_start: 0.5703 (ttm110) cc_final: 0.5291 (ttm-80) REVERT: S 222 GLN cc_start: 0.6502 (mt0) cc_final: 0.6232 (mt0) REVERT: S 258 ASP cc_start: 0.6452 (t0) cc_final: 0.6057 (t0) REVERT: S 392 GLU cc_start: 0.5549 (mt-10) cc_final: 0.5266 (tt0) REVERT: S 399 ARG cc_start: 0.5958 (mtt90) cc_final: 0.5362 (mtm180) REVERT: S 405 ASP cc_start: 0.6043 (m-30) cc_final: 0.5741 (m-30) REVERT: S 417 GLU cc_start: 0.5307 (mt-10) cc_final: 0.3927 (mm-30) REVERT: S 420 GLU cc_start: 0.6032 (OUTLIER) cc_final: 0.5239 (tp30) REVERT: S 424 ASP cc_start: 0.6763 (OUTLIER) cc_final: 0.6374 (t70) REVERT: S 425 MET cc_start: 0.6395 (mmm) cc_final: 0.6169 (mmp) REVERT: T 7 ASP cc_start: 0.5571 (m-30) cc_final: 0.5248 (m-30) REVERT: T 50 MET cc_start: 0.6360 (OUTLIER) cc_final: 0.5981 (mmm) REVERT: T 62 ILE cc_start: 0.6774 (pt) cc_final: 0.6537 (mt) REVERT: T 63 GLU cc_start: 0.6572 (pt0) cc_final: 0.5972 (mt-10) REVERT: T 72 ASP cc_start: 0.6139 (t0) cc_final: 0.5546 (t0) REVERT: T 96 LYS cc_start: 0.6117 (OUTLIER) cc_final: 0.5696 (mttp) REVERT: T 118 GLU cc_start: 0.6136 (OUTLIER) cc_final: 0.5811 (tt0) REVERT: T 175 GLU cc_start: 0.6657 (OUTLIER) cc_final: 0.6368 (mt-10) REVERT: T 180 GLU cc_start: 0.6587 (mt-10) cc_final: 0.6241 (mt-10) REVERT: T 182 GLU cc_start: 0.6668 (OUTLIER) cc_final: 0.6020 (tp30) REVERT: T 221 ARG cc_start: 0.5536 (ttm110) cc_final: 0.5139 (ttp-110) REVERT: T 258 ASP cc_start: 0.6692 (t70) cc_final: 0.6124 (t0) REVERT: T 359 GLN cc_start: 0.6533 (OUTLIER) cc_final: 0.6205 (mt0) REVERT: T 366 ILE cc_start: 0.6617 (pt) cc_final: 0.6127 (mm) REVERT: T 370 ILE cc_start: 0.4700 (OUTLIER) cc_final: 0.4453 (mp) REVERT: T 399 ARG cc_start: 0.6055 (mtt90) cc_final: 0.5471 (mtm180) REVERT: T 417 GLU cc_start: 0.5172 (mt-10) cc_final: 0.3875 (mm-30) REVERT: T 420 GLU cc_start: 0.5856 (mt-10) cc_final: 0.5011 (tm-30) REVERT: T 424 ASP cc_start: 0.6676 (OUTLIER) cc_final: 0.6241 (t0) REVERT: U 7 ASP cc_start: 0.5881 (m-30) cc_final: 0.5382 (m-30) REVERT: U 10 ARG cc_start: 0.5647 (ttp-110) cc_final: 0.5309 (ttp80) REVERT: U 26 ASP cc_start: 0.6142 (p0) cc_final: 0.5907 (p0) REVERT: U 35 GLU cc_start: 0.6831 (OUTLIER) cc_final: 0.5659 (tp30) REVERT: U 42 GLU cc_start: 0.4942 (mp0) cc_final: 0.4441 (mp0) REVERT: U 48 LYS cc_start: 0.6505 (mmtp) cc_final: 0.5970 (mmtp) REVERT: U 50 MET cc_start: 0.6536 (OUTLIER) cc_final: 0.5715 (mmm) REVERT: U 62 ILE cc_start: 0.6989 (pt) cc_final: 0.6668 (mt) REVERT: U 63 GLU cc_start: 0.6563 (pt0) cc_final: 0.5711 (mt-10) REVERT: U 72 ASP cc_start: 0.5936 (t0) cc_final: 0.5456 (t70) REVERT: U 98 ASP cc_start: 0.6969 (OUTLIER) cc_final: 0.6686 (p0) REVERT: U 116 GLU cc_start: 0.6254 (pt0) cc_final: 0.6036 (pt0) REVERT: U 118 GLU cc_start: 0.6280 (OUTLIER) cc_final: 0.5883 (tt0) REVERT: U 143 ASP cc_start: 0.6101 (m-30) cc_final: 0.5798 (m-30) REVERT: U 221 ARG cc_start: 0.5657 (ttm110) cc_final: 0.5384 (ttp-110) REVERT: U 373 MET cc_start: 0.6328 (ptt) cc_final: 0.5972 (ptm) REVERT: U 399 ARG cc_start: 0.5953 (mtt90) cc_final: 0.5396 (mtm180) REVERT: U 417 GLU cc_start: 0.5401 (mt-10) cc_final: 0.4114 (mm-30) REVERT: U 420 GLU cc_start: 0.6155 (OUTLIER) cc_final: 0.5399 (tp30) REVERT: U 425 MET cc_start: 0.6379 (mmm) cc_final: 0.6059 (mmp) REVERT: V 7 ASP cc_start: 0.5785 (m-30) cc_final: 0.5378 (m-30) REVERT: V 10 ARG cc_start: 0.5635 (ttp-110) cc_final: 0.5118 (ttp80) REVERT: V 15 GLU cc_start: 0.5969 (mm-30) cc_final: 0.5352 (mt-10) REVERT: V 35 GLU cc_start: 0.7100 (OUTLIER) cc_final: 0.5834 (tp30) REVERT: V 42 GLU cc_start: 0.5226 (mp0) cc_final: 0.4673 (mp0) REVERT: V 48 LYS cc_start: 0.6539 (mmtp) cc_final: 0.6094 (mmtm) REVERT: V 57 GLU cc_start: 0.7101 (mm-30) cc_final: 0.6790 (mm-30) REVERT: V 62 ILE cc_start: 0.6798 (tp) cc_final: 0.6429 (mm) REVERT: V 63 GLU cc_start: 0.6459 (pt0) cc_final: 0.5883 (mt-10) REVERT: V 67 MET cc_start: 0.7493 (OUTLIER) cc_final: 0.6281 (mtt) REVERT: V 72 ASP cc_start: 0.6079 (t0) cc_final: 0.5614 (t70) REVERT: V 221 ARG cc_start: 0.5522 (ttm110) cc_final: 0.5249 (ttp-110) REVERT: V 222 GLN cc_start: 0.6488 (OUTLIER) cc_final: 0.6219 (mt0) REVERT: V 258 ASP cc_start: 0.6546 (t0) cc_final: 0.6160 (t0) REVERT: V 357 LYS cc_start: 0.6728 (OUTLIER) cc_final: 0.6518 (ttmm) REVERT: V 358 ARG cc_start: 0.6531 (mtm110) cc_final: 0.6269 (mtp85) REVERT: V 366 ILE cc_start: 0.6797 (pt) cc_final: 0.6217 (mm) REVERT: V 370 ILE cc_start: 0.5026 (OUTLIER) cc_final: 0.4794 (mp) REVERT: V 392 GLU cc_start: 0.5867 (mt-10) cc_final: 0.5625 (tt0) REVERT: V 399 ARG cc_start: 0.5864 (mtt90) cc_final: 0.5246 (mtm180) REVERT: V 409 ASP cc_start: 0.6680 (m-30) cc_final: 0.6448 (m-30) REVERT: V 417 GLU cc_start: 0.5012 (mt-10) cc_final: 0.3689 (mm-30) REVERT: V 420 GLU cc_start: 0.5706 (OUTLIER) cc_final: 0.4596 (tm-30) REVERT: Y 7 ASP cc_start: 0.5805 (m-30) cc_final: 0.5403 (m-30) REVERT: Y 10 ARG cc_start: 0.5644 (ttp-110) cc_final: 0.5126 (ttp80) REVERT: Y 15 GLU cc_start: 0.5979 (mm-30) cc_final: 0.5364 (mt-10) REVERT: Y 35 GLU cc_start: 0.7095 (OUTLIER) cc_final: 0.6853 (tp30) REVERT: Y 42 GLU cc_start: 0.5231 (mp0) cc_final: 0.4677 (mp0) REVERT: Y 48 LYS cc_start: 0.6427 (mmtp) cc_final: 0.5976 (mmtm) REVERT: Y 50 MET cc_start: 0.6372 (OUTLIER) cc_final: 0.5834 (mmm) REVERT: Y 57 GLU cc_start: 0.7101 (mm-30) cc_final: 0.6798 (mm-30) REVERT: Y 62 ILE cc_start: 0.6656 (tp) cc_final: 0.6307 (mm) REVERT: Y 67 MET cc_start: 0.7527 (OUTLIER) cc_final: 0.6630 (mtt) REVERT: Y 72 ASP cc_start: 0.6081 (t0) cc_final: 0.5642 (t70) REVERT: Y 182 GLU cc_start: 0.5992 (tt0) cc_final: 0.5337 (tp30) REVERT: Y 221 ARG cc_start: 0.5535 (ttm110) cc_final: 0.5246 (ttp-110) REVERT: Y 222 GLN cc_start: 0.6482 (OUTLIER) cc_final: 0.6214 (mt0) REVERT: Y 258 ASP cc_start: 0.6555 (t0) cc_final: 0.6155 (t0) REVERT: Y 358 ARG cc_start: 0.6561 (mtm110) cc_final: 0.6305 (mtp85) REVERT: Y 366 ILE cc_start: 0.6790 (pt) cc_final: 0.6211 (mm) REVERT: Y 370 ILE cc_start: 0.5085 (OUTLIER) cc_final: 0.4858 (mp) REVERT: Y 399 ARG cc_start: 0.5818 (mtt90) cc_final: 0.5202 (mtm180) REVERT: Y 409 ASP cc_start: 0.6712 (m-30) cc_final: 0.6469 (m-30) REVERT: Y 417 GLU cc_start: 0.5004 (mt-10) cc_final: 0.3681 (mm-30) REVERT: Y 420 GLU cc_start: 0.5681 (OUTLIER) cc_final: 0.4621 (tm-30) REVERT: Z 7 ASP cc_start: 0.5483 (m-30) cc_final: 0.5148 (m-30) REVERT: Z 35 GLU cc_start: 0.7145 (OUTLIER) cc_final: 0.6873 (tp30) REVERT: Z 48 LYS cc_start: 0.6642 (mmtp) cc_final: 0.6050 (mmtp) REVERT: Z 50 MET cc_start: 0.6181 (OUTLIER) cc_final: 0.5713 (mmm) REVERT: Z 62 ILE cc_start: 0.6832 (pt) cc_final: 0.6535 (mt) REVERT: Z 63 GLU cc_start: 0.6566 (pt0) cc_final: 0.5942 (mt-10) REVERT: Z 72 ASP cc_start: 0.6152 (t0) cc_final: 0.5558 (t0) REVERT: Z 96 LYS cc_start: 0.6070 (OUTLIER) cc_final: 0.5679 (mttp) REVERT: Z 118 GLU cc_start: 0.6201 (OUTLIER) cc_final: 0.5889 (tt0) REVERT: Z 180 GLU cc_start: 0.6592 (mt-10) cc_final: 0.6255 (mt-10) REVERT: Z 182 GLU cc_start: 0.6666 (OUTLIER) cc_final: 0.6019 (tp30) REVERT: Z 221 ARG cc_start: 0.5544 (ttm110) cc_final: 0.5142 (ttp-110) REVERT: Z 258 ASP cc_start: 0.6689 (t0) cc_final: 0.6111 (t0) REVERT: Z 366 ILE cc_start: 0.6608 (pt) cc_final: 0.6116 (mm) REVERT: Z 370 ILE cc_start: 0.4963 (OUTLIER) cc_final: 0.4734 (mp) REVERT: Z 399 ARG cc_start: 0.6110 (mtt90) cc_final: 0.5523 (mtm180) REVERT: Z 409 ASP cc_start: 0.6787 (m-30) cc_final: 0.6572 (m-30) REVERT: Z 417 GLU cc_start: 0.5163 (mt-10) cc_final: 0.3884 (mm-30) REVERT: Z 420 GLU cc_start: 0.5775 (mt-10) cc_final: 0.4991 (tm-30) REVERT: Z 424 ASP cc_start: 0.6709 (OUTLIER) cc_final: 0.6258 (t0) REVERT: Z 425 MET cc_start: 0.6420 (mmp) cc_final: 0.6219 (mmp) REVERT: b 7 ASP cc_start: 0.5883 (m-30) cc_final: 0.5343 (m-30) REVERT: b 10 ARG cc_start: 0.5856 (ttp-110) cc_final: 0.5527 (ttm110) REVERT: b 26 ASP cc_start: 0.6137 (p0) cc_final: 0.5902 (p0) REVERT: b 35 GLU cc_start: 0.6903 (OUTLIER) cc_final: 0.5692 (tp30) REVERT: b 42 GLU cc_start: 0.4936 (mp0) cc_final: 0.4435 (mp0) REVERT: b 48 LYS cc_start: 0.6500 (mmtp) cc_final: 0.5970 (mmtp) REVERT: b 50 MET cc_start: 0.6439 (OUTLIER) cc_final: 0.5648 (mmm) REVERT: b 57 GLU cc_start: 0.7139 (OUTLIER) cc_final: 0.6863 (mp0) REVERT: b 63 GLU cc_start: 0.6654 (pt0) cc_final: 0.5673 (mt-10) REVERT: b 72 ASP cc_start: 0.5996 (t0) cc_final: 0.5514 (t70) REVERT: b 98 ASP cc_start: 0.6861 (OUTLIER) cc_final: 0.6586 (p0) REVERT: b 116 GLU cc_start: 0.6255 (pt0) cc_final: 0.6039 (pt0) REVERT: b 118 GLU cc_start: 0.6268 (OUTLIER) cc_final: 0.5873 (tt0) REVERT: b 143 ASP cc_start: 0.5980 (m-30) cc_final: 0.5696 (m-30) REVERT: b 221 ARG cc_start: 0.5656 (ttm110) cc_final: 0.5392 (ttp-110) REVERT: b 358 ARG cc_start: 0.6410 (mtm110) cc_final: 0.6090 (mtm110) REVERT: b 373 MET cc_start: 0.6079 (ptp) cc_final: 0.5794 (ptm) REVERT: b 399 ARG cc_start: 0.5930 (mtt90) cc_final: 0.5392 (mtm180) REVERT: b 409 ASP cc_start: 0.6715 (m-30) cc_final: 0.6459 (m-30) REVERT: b 417 GLU cc_start: 0.5402 (mt-10) cc_final: 0.4111 (mm-30) REVERT: b 420 GLU cc_start: 0.6113 (OUTLIER) cc_final: 0.5394 (tp30) REVERT: b 425 MET cc_start: 0.6405 (mmm) cc_final: 0.6096 (mmp) outliers start: 260 outliers final: 110 residues processed: 994 average time/residue: 1.5477 time to fit residues: 1871.3674 Evaluate side-chains 1066 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 862 time to evaluate : 4.388 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 28 LEU Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 57 GLU Chi-restraints excluded: chain B residue 98 ASP Chi-restraints excluded: chain B residue 175 GLU Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 334 ASN Chi-restraints excluded: chain B residue 359 GLN Chi-restraints excluded: chain B residue 370 ILE Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain B residue 424 ASP Chi-restraints excluded: chain D residue 5 ARG Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 28 LEU Chi-restraints excluded: chain D residue 35 GLU Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 54 SER Chi-restraints excluded: chain D residue 115 LYS Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 166 CYS Chi-restraints excluded: chain D residue 168 ARG Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain D residue 222 GLN Chi-restraints excluded: chain D residue 263 LEU Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 358 ARG Chi-restraints excluded: chain D residue 359 GLN Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 373 MET Chi-restraints excluded: chain D residue 403 ILE Chi-restraints excluded: chain D residue 420 GLU Chi-restraints excluded: chain D residue 424 ASP Chi-restraints excluded: chain F residue 28 LEU Chi-restraints excluded: chain F residue 35 GLU Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 54 SER Chi-restraints excluded: chain F residue 118 GLU Chi-restraints excluded: chain F residue 168 ARG Chi-restraints excluded: chain F residue 182 GLU Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 334 ASN Chi-restraints excluded: chain F residue 359 GLN Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain F residue 424 ASP Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 35 GLU Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 54 SER Chi-restraints excluded: chain J residue 98 ASP Chi-restraints excluded: chain J residue 175 GLU Chi-restraints excluded: chain J residue 182 GLU Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 328 THR Chi-restraints excluded: chain J residue 334 ASN Chi-restraints excluded: chain J residue 359 GLN Chi-restraints excluded: chain J residue 370 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain J residue 424 ASP Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 50 MET Chi-restraints excluded: chain K residue 54 SER Chi-restraints excluded: chain K residue 67 MET Chi-restraints excluded: chain K residue 77 VAL Chi-restraints excluded: chain K residue 118 GLU Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 370 ILE 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 28 LEU Chi-restraints excluded: chain L residue 35 GLU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 50 MET Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 115 LYS Chi-restraints excluded: chain L residue 169 GLU Chi-restraints excluded: chain L residue 197 PHE Chi-restraints excluded: chain L residue 222 GLN Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 328 THR Chi-restraints excluded: chain L residue 370 ILE Chi-restraints excluded: chain L residue 373 MET Chi-restraints excluded: chain L residue 398 ILE Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain N residue 28 LEU Chi-restraints excluded: chain N residue 35 GLU Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 118 GLU Chi-restraints excluded: chain N residue 182 GLU Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain N residue 370 ILE Chi-restraints excluded: chain N residue 403 ILE Chi-restraints excluded: chain N residue 420 GLU Chi-restraints excluded: chain N residue 424 ASP Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 54 SER Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 118 GLU Chi-restraints excluded: chain S residue 175 GLU Chi-restraints excluded: chain S residue 197 PHE Chi-restraints excluded: chain S residue 370 ILE 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 S residue 424 ASP Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 50 MET Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 96 LYS Chi-restraints excluded: chain T residue 116 GLU Chi-restraints excluded: chain T residue 118 GLU Chi-restraints excluded: chain T residue 175 GLU Chi-restraints excluded: chain T residue 182 GLU Chi-restraints excluded: chain T residue 359 GLN Chi-restraints excluded: chain T residue 370 ILE Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 424 ASP Chi-restraints excluded: chain U residue 35 GLU Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 50 MET Chi-restraints excluded: chain U residue 54 SER Chi-restraints excluded: chain U residue 98 ASP Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain U residue 118 GLU Chi-restraints excluded: chain U residue 182 GLU Chi-restraints excluded: chain U residue 263 LEU Chi-restraints excluded: chain U residue 370 ILE Chi-restraints excluded: chain U residue 398 ILE Chi-restraints excluded: chain U residue 403 ILE Chi-restraints excluded: chain U residue 420 GLU Chi-restraints excluded: chain U residue 424 ASP Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 54 SER Chi-restraints excluded: chain V residue 67 MET Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 98 ASP Chi-restraints excluded: chain V residue 115 LYS Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 222 GLN Chi-restraints excluded: chain V residue 334 ASN Chi-restraints excluded: chain V residue 357 LYS Chi-restraints excluded: chain V residue 370 ILE Chi-restraints excluded: chain V residue 373 MET Chi-restraints excluded: chain V residue 398 ILE Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 424 ASP Chi-restraints excluded: chain Y residue 35 GLU Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 50 MET Chi-restraints excluded: chain Y residue 67 MET Chi-restraints excluded: chain Y residue 77 VAL Chi-restraints excluded: chain Y residue 98 ASP Chi-restraints excluded: chain Y residue 115 LYS Chi-restraints excluded: chain Y residue 222 GLN Chi-restraints excluded: chain Y residue 334 ASN Chi-restraints excluded: chain Y residue 370 ILE Chi-restraints excluded: chain Y residue 373 MET Chi-restraints excluded: chain Y residue 398 ILE Chi-restraints excluded: chain Y residue 403 ILE Chi-restraints excluded: chain Y residue 420 GLU Chi-restraints excluded: chain Y residue 424 ASP Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 50 MET Chi-restraints excluded: chain Z residue 54 SER Chi-restraints excluded: chain Z residue 77 VAL Chi-restraints excluded: chain Z residue 96 LYS Chi-restraints excluded: chain Z residue 118 GLU Chi-restraints excluded: chain Z residue 123 THR Chi-restraints excluded: chain Z residue 182 GLU Chi-restraints excluded: chain Z residue 370 ILE Chi-restraints excluded: chain Z residue 398 ILE Chi-restraints excluded: chain Z residue 403 ILE Chi-restraints excluded: chain Z residue 424 ASP Chi-restraints excluded: chain b residue 35 GLU Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain b residue 50 MET Chi-restraints excluded: chain b residue 54 SER Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 64 GLU Chi-restraints excluded: chain b residue 98 ASP Chi-restraints excluded: chain b residue 115 LYS Chi-restraints excluded: chain b residue 118 GLU Chi-restraints excluded: chain b residue 182 GLU Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain b residue 398 ILE Chi-restraints excluded: chain b residue 420 GLU Chi-restraints excluded: chain b residue 424 ASP Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 630 random chunks: chunk 587 optimal weight: 6.9990 chunk 68 optimal weight: 9.9990 chunk 347 optimal weight: 2.9990 chunk 445 optimal weight: 0.5980 chunk 344 optimal weight: 9.9990 chunk 513 optimal weight: 9.9990 chunk 340 optimal weight: 5.9990 chunk 607 optimal weight: 8.9990 chunk 380 optimal weight: 2.9990 chunk 370 optimal weight: 0.1980 chunk 280 optimal weight: 6.9990 overall best weight: 2.5586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 ASN ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 185 HIS J 33 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 223 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** L 16 ASN ** L 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 313 ASN T 267 GLN ** U 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 223 HIS Z 238 ASN Z 267 GLN b 33 ASN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6532 moved from start: 0.2398 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 50596 Z= 0.251 Angle : 0.534 4.832 68656 Z= 0.288 Chirality : 0.043 0.155 7518 Planarity : 0.005 0.045 8988 Dihedral : 5.501 59.036 6988 Min Nonbonded Distance : 1.898 Molprobity Statistics. All-atom Clashscore : 15.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.67 % Favored : 94.33 % Rotamer: Outliers : 5.18 % Allowed : 15.21 % Favored : 79.61 % 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: 0.17 (0.10), residues: 6258 helix: 1.12 (0.11), residues: 2534 sheet: -0.62 (0.16), residues: 882 loop : -0.48 (0.11), residues: 2842 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.002 TRP V 423 HIS 0.005 0.002 HIS D 226 PHE 0.018 0.002 PHE J 197 TYR 0.029 0.002 TYR U 294 ARG 0.004 0.000 ARG J 358 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1133 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 263 poor density : 870 time to evaluate : 4.421 Fit side-chains REVERT: B 7 ASP cc_start: 0.5692 (m-30) cc_final: 0.5146 (m-30) REVERT: B 10 ARG cc_start: 0.5872 (ttp-110) cc_final: 0.5392 (ttp80) REVERT: B 35 GLU cc_start: 0.6828 (OUTLIER) cc_final: 0.5695 (tp30) REVERT: B 42 GLU cc_start: 0.5445 (mp0) cc_final: 0.4752 (mp0) REVERT: B 48 LYS cc_start: 0.6600 (mmtp) cc_final: 0.6067 (mmtp) REVERT: B 50 MET cc_start: 0.6451 (OUTLIER) cc_final: 0.5668 (mmm) REVERT: B 57 GLU cc_start: 0.7031 (OUTLIER) cc_final: 0.6569 (mp0) REVERT: B 62 ILE cc_start: 0.6779 (pt) cc_final: 0.6557 (mt) REVERT: B 72 ASP cc_start: 0.5937 (t0) cc_final: 0.5436 (t70) REVERT: B 175 GLU cc_start: 0.6538 (OUTLIER) cc_final: 0.6057 (mt-10) REVERT: B 221 ARG cc_start: 0.5760 (ttm110) cc_final: 0.5422 (ttp-110) REVERT: B 359 GLN cc_start: 0.6745 (OUTLIER) cc_final: 0.6388 (mt0) REVERT: B 399 ARG cc_start: 0.5826 (mtt90) cc_final: 0.5100 (mtm-85) REVERT: B 409 ASP cc_start: 0.6832 (m-30) cc_final: 0.6611 (m-30) REVERT: B 416 TYR cc_start: 0.6440 (t80) cc_final: 0.6100 (t80) REVERT: B 417 GLU cc_start: 0.5364 (mt-10) cc_final: 0.4063 (mm-30) REVERT: B 420 GLU cc_start: 0.5688 (OUTLIER) cc_final: 0.5143 (mm-30) REVERT: B 425 MET cc_start: 0.6424 (mmt) cc_final: 0.5843 (mmp) REVERT: D 7 ASP cc_start: 0.5729 (m-30) cc_final: 0.5315 (m-30) REVERT: D 10 ARG cc_start: 0.6059 (ttp-110) cc_final: 0.5488 (ttm110) REVERT: D 15 GLU cc_start: 0.6239 (OUTLIER) cc_final: 0.5682 (mm-30) REVERT: D 35 GLU cc_start: 0.6840 (OUTLIER) cc_final: 0.5718 (tp30) REVERT: D 48 LYS cc_start: 0.6614 (mmtp) cc_final: 0.6156 (mmtm) REVERT: D 50 MET cc_start: 0.6415 (OUTLIER) cc_final: 0.5875 (OUTLIER) REVERT: D 57 GLU cc_start: 0.7160 (mm-30) cc_final: 0.6771 (mp0) REVERT: D 62 ILE cc_start: 0.6845 (tp) cc_final: 0.6545 (mt) REVERT: D 72 ASP cc_start: 0.6384 (t0) cc_final: 0.5997 (t0) REVERT: D 123 THR cc_start: 0.7160 (OUTLIER) cc_final: 0.6877 (p) REVERT: D 143 ASP cc_start: 0.6284 (m-30) cc_final: 0.5551 (m-30) REVERT: D 168 ARG cc_start: 0.6023 (OUTLIER) cc_final: 0.5780 (mtm-85) REVERT: D 197 PHE cc_start: 0.6639 (OUTLIER) cc_final: 0.6038 (m-80) REVERT: D 221 ARG cc_start: 0.5780 (ttm110) cc_final: 0.5310 (ttp-110) REVERT: D 222 GLN cc_start: 0.6530 (OUTLIER) cc_final: 0.6217 (mt0) REVERT: D 263 LEU cc_start: 0.6384 (OUTLIER) cc_final: 0.5976 (mp) REVERT: D 358 ARG cc_start: 0.6506 (OUTLIER) cc_final: 0.5712 (mtm110) REVERT: D 359 GLN cc_start: 0.6718 (OUTLIER) cc_final: 0.6282 (mt0) REVERT: D 399 ARG cc_start: 0.5946 (mtt90) cc_final: 0.5253 (mtm-85) REVERT: D 403 ILE cc_start: 0.6020 (OUTLIER) cc_final: 0.5735 (pp) REVERT: D 409 ASP cc_start: 0.6765 (m-30) cc_final: 0.6536 (m-30) REVERT: D 417 GLU cc_start: 0.5444 (mt-10) cc_final: 0.5072 (mt-10) REVERT: D 420 GLU cc_start: 0.6201 (OUTLIER) cc_final: 0.5966 (mm-30) REVERT: D 425 MET cc_start: 0.6587 (mmm) cc_final: 0.6323 (mmp) REVERT: F 7 ASP cc_start: 0.5879 (m-30) cc_final: 0.5527 (m-30) REVERT: F 28 LEU cc_start: 0.6844 (OUTLIER) cc_final: 0.6535 (mp) REVERT: F 35 GLU cc_start: 0.7062 (OUTLIER) cc_final: 0.5855 (tp30) REVERT: F 42 GLU cc_start: 0.5462 (mp0) cc_final: 0.4803 (mp0) REVERT: F 48 LYS cc_start: 0.6946 (mmtp) cc_final: 0.6463 (mmtm) REVERT: F 50 MET cc_start: 0.6233 (mtm) cc_final: 0.5773 (mmm) REVERT: F 57 GLU cc_start: 0.7163 (mm-30) cc_final: 0.6878 (mm-30) REVERT: F 62 ILE cc_start: 0.6647 (pt) cc_final: 0.6303 (mm) REVERT: F 63 GLU cc_start: 0.6782 (pt0) cc_final: 0.5864 (mt-10) REVERT: F 86 ARG cc_start: 0.6595 (mmm-85) cc_final: 0.6391 (mmm-85) REVERT: F 168 ARG cc_start: 0.6069 (OUTLIER) cc_final: 0.5742 (mtm-85) REVERT: F 180 GLU cc_start: 0.6822 (mt-10) cc_final: 0.6541 (mt-10) REVERT: F 221 ARG cc_start: 0.5440 (ttm110) cc_final: 0.4954 (ttm-80) REVERT: F 273 MET cc_start: 0.7182 (mtp) cc_final: 0.6909 (mtp) REVERT: F 359 GLN cc_start: 0.6732 (OUTLIER) cc_final: 0.6526 (mt0) REVERT: F 399 ARG cc_start: 0.6251 (mtt90) cc_final: 0.5543 (mtm-85) REVERT: F 417 GLU cc_start: 0.5478 (mt-10) cc_final: 0.4042 (mm-30) REVERT: F 420 GLU cc_start: 0.5813 (OUTLIER) cc_final: 0.5100 (tp30) REVERT: F 424 ASP cc_start: 0.6792 (OUTLIER) cc_final: 0.6561 (t70) REVERT: J 7 ASP cc_start: 0.5692 (m-30) cc_final: 0.5193 (m-30) REVERT: J 10 ARG cc_start: 0.5872 (ttp-110) cc_final: 0.5393 (ttp80) REVERT: J 35 GLU cc_start: 0.6821 (OUTLIER) cc_final: 0.5683 (tp30) REVERT: J 42 GLU cc_start: 0.5447 (mp0) cc_final: 0.4754 (mp0) REVERT: J 48 LYS cc_start: 0.6551 (mmtp) cc_final: 0.6019 (mmtp) REVERT: J 50 MET cc_start: 0.6445 (OUTLIER) cc_final: 0.5662 (mmm) REVERT: J 57 GLU cc_start: 0.7052 (OUTLIER) cc_final: 0.6583 (mp0) REVERT: J 62 ILE cc_start: 0.6791 (pt) cc_final: 0.6553 (mt) REVERT: J 72 ASP cc_start: 0.5928 (t0) cc_final: 0.5424 (t70) REVERT: J 168 ARG cc_start: 0.6152 (mtm110) cc_final: 0.5616 (mtm-85) REVERT: J 175 GLU cc_start: 0.6610 (OUTLIER) cc_final: 0.6159 (mt-10) REVERT: J 182 GLU cc_start: 0.6473 (OUTLIER) cc_final: 0.5729 (tp30) REVERT: J 197 PHE cc_start: 0.6244 (OUTLIER) cc_final: 0.5489 (p90) REVERT: J 198 LYS cc_start: 0.6763 (mtpp) cc_final: 0.6021 (mtpt) REVERT: J 221 ARG cc_start: 0.5752 (ttm110) cc_final: 0.5416 (ttp-110) REVERT: J 359 GLN cc_start: 0.6781 (OUTLIER) cc_final: 0.6447 (mt0) REVERT: J 399 ARG cc_start: 0.5841 (mtt90) cc_final: 0.5118 (mtm-85) REVERT: J 405 ASP cc_start: 0.6337 (m-30) cc_final: 0.5977 (m-30) REVERT: J 409 ASP cc_start: 0.6880 (m-30) cc_final: 0.6649 (m-30) REVERT: J 416 TYR cc_start: 0.6454 (t80) cc_final: 0.6113 (t80) REVERT: J 417 GLU cc_start: 0.5379 (mt-10) cc_final: 0.4076 (mm-30) REVERT: J 420 GLU cc_start: 0.5699 (OUTLIER) cc_final: 0.5157 (mm-30) REVERT: J 425 MET cc_start: 0.6430 (mmt) cc_final: 0.5846 (mmp) REVERT: K 7 ASP cc_start: 0.5846 (m-30) cc_final: 0.5558 (m-30) REVERT: K 35 GLU cc_start: 0.6950 (OUTLIER) cc_final: 0.5657 (tp30) REVERT: K 42 GLU cc_start: 0.5263 (mp0) cc_final: 0.4597 (mp0) REVERT: K 48 LYS cc_start: 0.6522 (mmtp) cc_final: 0.5984 (mmtm) REVERT: K 50 MET cc_start: 0.6382 (OUTLIER) cc_final: 0.6025 (mmm) REVERT: K 57 GLU cc_start: 0.7267 (mm-30) cc_final: 0.6746 (mp0) REVERT: K 63 GLU cc_start: 0.6646 (pt0) cc_final: 0.5537 (mt-10) REVERT: K 67 MET cc_start: 0.7623 (OUTLIER) cc_final: 0.5535 (mmt) REVERT: K 118 GLU cc_start: 0.6404 (OUTLIER) cc_final: 0.6168 (tt0) REVERT: K 221 ARG cc_start: 0.5738 (ttm110) cc_final: 0.5381 (ttm-80) REVERT: K 222 GLN cc_start: 0.6479 (OUTLIER) cc_final: 0.6196 (mt0) REVERT: K 258 ASP cc_start: 0.6438 (t0) cc_final: 0.6016 (t0) REVERT: K 392 GLU cc_start: 0.5505 (mt-10) cc_final: 0.5233 (tt0) REVERT: K 399 ARG cc_start: 0.5987 (mtt90) cc_final: 0.5367 (mtm180) REVERT: K 405 ASP cc_start: 0.6060 (m-30) cc_final: 0.5761 (m-30) REVERT: K 417 GLU cc_start: 0.5308 (mt-10) cc_final: 0.3924 (mm-30) REVERT: K 420 GLU cc_start: 0.6032 (OUTLIER) cc_final: 0.5235 (tp30) REVERT: K 425 MET cc_start: 0.6452 (mmm) cc_final: 0.6160 (mmp) REVERT: L 7 ASP cc_start: 0.5752 (m-30) cc_final: 0.5308 (m-30) REVERT: L 10 ARG cc_start: 0.5883 (ttp-110) cc_final: 0.5413 (ttm110) REVERT: L 15 GLU cc_start: 0.5808 (mm-30) cc_final: 0.5396 (mm-30) REVERT: L 35 GLU cc_start: 0.6935 (OUTLIER) cc_final: 0.5764 (tp30) REVERT: L 48 LYS cc_start: 0.6637 (mmtp) cc_final: 0.6183 (mmtm) REVERT: L 50 MET cc_start: 0.6340 (OUTLIER) cc_final: 0.5920 (mmm) REVERT: L 57 GLU cc_start: 0.7151 (mm-30) cc_final: 0.6771 (mp0) REVERT: L 62 ILE cc_start: 0.6826 (tp) cc_final: 0.6507 (mt) REVERT: L 72 ASP cc_start: 0.6382 (t0) cc_final: 0.5998 (t0) REVERT: L 143 ASP cc_start: 0.6327 (m-30) cc_final: 0.5609 (m-30) REVERT: L 197 PHE cc_start: 0.6634 (OUTLIER) cc_final: 0.6037 (m-80) REVERT: L 222 GLN cc_start: 0.6558 (OUTLIER) cc_final: 0.6254 (mt0) REVERT: L 263 LEU cc_start: 0.6399 (OUTLIER) cc_final: 0.5994 (mp) REVERT: L 359 GLN cc_start: 0.6657 (OUTLIER) cc_final: 0.6404 (mt0) REVERT: L 399 ARG cc_start: 0.6107 (mtt90) cc_final: 0.5248 (mtm-85) REVERT: L 403 ILE cc_start: 0.5978 (OUTLIER) cc_final: 0.5662 (pp) REVERT: L 417 GLU cc_start: 0.5420 (mt-10) cc_final: 0.5046 (mt-10) REVERT: L 420 GLU cc_start: 0.6171 (OUTLIER) cc_final: 0.5902 (mm-30) REVERT: L 425 MET cc_start: 0.6566 (mmm) cc_final: 0.6344 (mmp) REVERT: N 7 ASP cc_start: 0.5806 (m-30) cc_final: 0.5472 (m-30) REVERT: N 28 LEU cc_start: 0.6831 (OUTLIER) cc_final: 0.6523 (mp) REVERT: N 35 GLU cc_start: 0.7059 (OUTLIER) cc_final: 0.5855 (tp30) REVERT: N 42 GLU cc_start: 0.5459 (mp0) cc_final: 0.4801 (mp0) REVERT: N 48 LYS cc_start: 0.6935 (mmtp) cc_final: 0.6453 (mmtm) REVERT: N 50 MET cc_start: 0.6237 (mtm) cc_final: 0.5742 (mmm) REVERT: N 57 GLU cc_start: 0.7153 (mm-30) cc_final: 0.6867 (mm-30) REVERT: N 63 GLU cc_start: 0.6799 (pt0) cc_final: 0.5778 (mt-10) REVERT: N 86 ARG cc_start: 0.6569 (mmm-85) cc_final: 0.6359 (mmm-85) REVERT: N 156 ASP cc_start: 0.6894 (m-30) cc_final: 0.6633 (m-30) REVERT: N 182 GLU cc_start: 0.6665 (OUTLIER) cc_final: 0.5881 (tp30) REVERT: N 221 ARG cc_start: 0.5455 (ttm110) cc_final: 0.4963 (ttm-80) REVERT: N 273 MET cc_start: 0.7153 (mtp) cc_final: 0.6879 (mtp) REVERT: N 399 ARG cc_start: 0.6216 (mtt90) cc_final: 0.5503 (mtm-85) REVERT: N 417 GLU cc_start: 0.5472 (mt-10) cc_final: 0.4036 (mm-30) REVERT: N 420 GLU cc_start: 0.5814 (OUTLIER) cc_final: 0.5100 (tp30) REVERT: N 424 ASP cc_start: 0.6785 (OUTLIER) cc_final: 0.6555 (t70) REVERT: S 7 ASP cc_start: 0.5848 (m-30) cc_final: 0.5560 (m-30) REVERT: S 35 GLU cc_start: 0.6940 (OUTLIER) cc_final: 0.5647 (tp30) REVERT: S 42 GLU cc_start: 0.5261 (mp0) cc_final: 0.4593 (mp0) REVERT: S 48 LYS cc_start: 0.6509 (mmtp) cc_final: 0.6044 (mmtm) REVERT: S 57 GLU cc_start: 0.7284 (mm-30) cc_final: 0.6763 (mp0) REVERT: S 62 ILE cc_start: 0.6890 (pt) cc_final: 0.6408 (mm) REVERT: S 63 GLU cc_start: 0.6622 (pt0) cc_final: 0.5627 (mt-10) REVERT: S 67 MET cc_start: 0.7650 (OUTLIER) cc_final: 0.5731 (mmt) REVERT: S 118 GLU cc_start: 0.6417 (OUTLIER) cc_final: 0.6176 (tt0) REVERT: S 167 ARG cc_start: 0.6391 (ttp-110) cc_final: 0.6121 (ttm170) REVERT: S 221 ARG cc_start: 0.5581 (ttm110) cc_final: 0.5223 (ttm-80) REVERT: S 222 GLN cc_start: 0.6496 (mt0) cc_final: 0.6225 (mt0) REVERT: S 258 ASP cc_start: 0.6445 (t0) cc_final: 0.6092 (t0) REVERT: S 392 GLU cc_start: 0.5486 (mt-10) cc_final: 0.5216 (tt0) REVERT: S 399 ARG cc_start: 0.5971 (mtt90) cc_final: 0.5350 (mtm180) REVERT: S 405 ASP cc_start: 0.6060 (m-30) cc_final: 0.5761 (m-30) REVERT: S 417 GLU cc_start: 0.5317 (mt-10) cc_final: 0.3933 (mm-30) REVERT: S 420 GLU cc_start: 0.6038 (OUTLIER) cc_final: 0.5242 (tp30) REVERT: S 424 ASP cc_start: 0.6763 (OUTLIER) cc_final: 0.6378 (t70) REVERT: S 425 MET cc_start: 0.6404 (mmm) cc_final: 0.6191 (mmp) REVERT: T 7 ASP cc_start: 0.5608 (m-30) cc_final: 0.5240 (m-30) REVERT: T 50 MET cc_start: 0.6402 (OUTLIER) cc_final: 0.6018 (mmm) REVERT: T 62 ILE cc_start: 0.6810 (pt) cc_final: 0.6569 (mt) REVERT: T 63 GLU cc_start: 0.6518 (pt0) cc_final: 0.5896 (mt-10) REVERT: T 72 ASP cc_start: 0.6178 (t0) cc_final: 0.5588 (t0) REVERT: T 96 LYS cc_start: 0.6108 (OUTLIER) cc_final: 0.5709 (mttp) REVERT: T 175 GLU cc_start: 0.6688 (OUTLIER) cc_final: 0.6417 (mt-10) REVERT: T 180 GLU cc_start: 0.6597 (mt-10) cc_final: 0.6254 (mt-10) REVERT: T 182 GLU cc_start: 0.6670 (OUTLIER) cc_final: 0.6000 (tp30) REVERT: T 221 ARG cc_start: 0.5506 (ttm110) cc_final: 0.5218 (ttp-110) REVERT: T 258 ASP cc_start: 0.6680 (t70) cc_final: 0.6126 (t0) REVERT: T 359 GLN cc_start: 0.6493 (OUTLIER) cc_final: 0.6161 (mt0) REVERT: T 366 ILE cc_start: 0.6652 (pt) cc_final: 0.6142 (mm) REVERT: T 370 ILE cc_start: 0.4778 (OUTLIER) cc_final: 0.4518 (mp) REVERT: T 399 ARG cc_start: 0.6103 (mtt90) cc_final: 0.5519 (mtm180) REVERT: T 417 GLU cc_start: 0.5201 (mt-10) cc_final: 0.3854 (mm-30) REVERT: T 420 GLU cc_start: 0.5693 (mt-10) cc_final: 0.5015 (tm-30) REVERT: T 424 ASP cc_start: 0.6677 (OUTLIER) cc_final: 0.6244 (t0) REVERT: U 7 ASP cc_start: 0.5884 (m-30) cc_final: 0.5404 (m-30) REVERT: U 10 ARG cc_start: 0.5730 (ttp-110) cc_final: 0.5421 (ttp80) REVERT: U 26 ASP cc_start: 0.6032 (p0) cc_final: 0.5766 (p0) REVERT: U 35 GLU cc_start: 0.6831 (OUTLIER) cc_final: 0.5651 (tp30) REVERT: U 42 GLU cc_start: 0.4948 (mp0) cc_final: 0.4439 (mp0) REVERT: U 48 LYS cc_start: 0.6506 (mmtp) cc_final: 0.5970 (mmtp) REVERT: U 50 MET cc_start: 0.6519 (OUTLIER) cc_final: 0.5689 (mmm) REVERT: U 57 GLU cc_start: 0.7115 (OUTLIER) cc_final: 0.6349 (mm-30) REVERT: U 62 ILE cc_start: 0.6943 (pt) cc_final: 0.6660 (mt) REVERT: U 63 GLU cc_start: 0.6559 (pt0) cc_final: 0.5711 (mt-10) REVERT: U 72 ASP cc_start: 0.6025 (t0) cc_final: 0.5570 (t70) REVERT: U 98 ASP cc_start: 0.6842 (OUTLIER) cc_final: 0.6556 (p0) REVERT: U 116 GLU cc_start: 0.6294 (pt0) cc_final: 0.5837 (pt0) REVERT: U 118 GLU cc_start: 0.6283 (OUTLIER) cc_final: 0.5882 (tt0) REVERT: U 143 ASP cc_start: 0.6090 (m-30) cc_final: 0.5781 (m-30) REVERT: U 221 ARG cc_start: 0.5691 (ttm110) cc_final: 0.5418 (ttp-110) REVERT: U 373 MET cc_start: 0.6319 (ptt) cc_final: 0.5947 (ptm) REVERT: U 399 ARG cc_start: 0.5944 (mtt90) cc_final: 0.5409 (mtm180) REVERT: U 417 GLU cc_start: 0.5413 (mt-10) cc_final: 0.4124 (mm-30) REVERT: U 420 GLU cc_start: 0.6167 (OUTLIER) cc_final: 0.5407 (tp30) REVERT: U 425 MET cc_start: 0.6371 (mmm) cc_final: 0.6072 (mmp) REVERT: V 7 ASP cc_start: 0.5782 (m-30) cc_final: 0.5399 (m-30) REVERT: V 10 ARG cc_start: 0.5626 (ttp-110) cc_final: 0.5099 (ttp80) REVERT: V 15 GLU cc_start: 0.5960 (mm-30) cc_final: 0.5355 (mt-10) REVERT: V 35 GLU cc_start: 0.7127 (OUTLIER) cc_final: 0.5874 (tp30) REVERT: V 42 GLU cc_start: 0.5279 (mp0) cc_final: 0.4692 (mp0) REVERT: V 48 LYS cc_start: 0.6537 (mmtp) cc_final: 0.6096 (mmtm) REVERT: V 50 MET cc_start: 0.6411 (OUTLIER) cc_final: 0.5819 (mmm) REVERT: V 57 GLU cc_start: 0.7092 (mm-30) cc_final: 0.6778 (mm-30) REVERT: V 62 ILE cc_start: 0.6787 (tp) cc_final: 0.6436 (mm) REVERT: V 63 GLU cc_start: 0.6542 (pt0) cc_final: 0.6087 (mt-10) REVERT: V 67 MET cc_start: 0.7495 (OUTLIER) cc_final: 0.6171 (mtt) REVERT: V 72 ASP cc_start: 0.6133 (t0) cc_final: 0.5657 (t70) REVERT: V 221 ARG cc_start: 0.5508 (ttm110) cc_final: 0.5226 (ttp-110) REVERT: V 222 GLN cc_start: 0.6507 (OUTLIER) cc_final: 0.6237 (mt0) REVERT: V 258 ASP cc_start: 0.6537 (t0) cc_final: 0.6158 (t0) REVERT: V 358 ARG cc_start: 0.6575 (mtm110) cc_final: 0.6322 (mtp85) REVERT: V 366 ILE cc_start: 0.6794 (pt) cc_final: 0.6184 (mm) REVERT: V 370 ILE cc_start: 0.4963 (OUTLIER) cc_final: 0.4745 (mp) REVERT: V 392 GLU cc_start: 0.5874 (mt-10) cc_final: 0.5636 (tt0) REVERT: V 399 ARG cc_start: 0.5847 (mtt90) cc_final: 0.5223 (mtm180) REVERT: V 417 GLU cc_start: 0.5025 (mt-10) cc_final: 0.3717 (mm-30) REVERT: V 420 GLU cc_start: 0.5763 (OUTLIER) cc_final: 0.4521 (tm-30) REVERT: Y 7 ASP cc_start: 0.5801 (m-30) cc_final: 0.5424 (m-30) REVERT: Y 10 ARG cc_start: 0.5640 (ttp-110) cc_final: 0.5113 (ttp80) REVERT: Y 15 GLU cc_start: 0.5962 (mm-30) cc_final: 0.5366 (mt-10) REVERT: Y 35 GLU cc_start: 0.7152 (OUTLIER) cc_final: 0.6912 (tp30) REVERT: Y 42 GLU cc_start: 0.5239 (mp0) cc_final: 0.4699 (mp0) REVERT: Y 48 LYS cc_start: 0.6430 (mmtp) cc_final: 0.5979 (mmtm) REVERT: Y 50 MET cc_start: 0.6375 (OUTLIER) cc_final: 0.5834 (mmm) REVERT: Y 57 GLU cc_start: 0.7117 (mm-30) cc_final: 0.6812 (mm-30) REVERT: Y 62 ILE cc_start: 0.6674 (tp) cc_final: 0.6334 (mm) REVERT: Y 67 MET cc_start: 0.7535 (OUTLIER) cc_final: 0.6675 (mtt) REVERT: Y 72 ASP cc_start: 0.6090 (t0) cc_final: 0.5654 (t70) REVERT: Y 182 GLU cc_start: 0.6023 (tt0) cc_final: 0.5348 (tp30) REVERT: Y 221 ARG cc_start: 0.5502 (ttm110) cc_final: 0.5208 (ttp-110) REVERT: Y 222 GLN cc_start: 0.6501 (OUTLIER) cc_final: 0.6232 (mt0) REVERT: Y 258 ASP cc_start: 0.6563 (t70) cc_final: 0.6166 (t0) REVERT: Y 358 ARG cc_start: 0.6568 (mtm110) cc_final: 0.6314 (mtp85) REVERT: Y 366 ILE cc_start: 0.6799 (pt) cc_final: 0.6206 (mm) REVERT: Y 370 ILE cc_start: 0.5063 (OUTLIER) cc_final: 0.4839 (mp) REVERT: Y 399 ARG cc_start: 0.5813 (mtt90) cc_final: 0.5199 (mtm180) REVERT: Y 417 GLU cc_start: 0.5016 (mt-10) cc_final: 0.3731 (mm-30) REVERT: Y 420 GLU cc_start: 0.5686 (OUTLIER) cc_final: 0.4559 (tm-30) REVERT: Z 7 ASP cc_start: 0.5615 (m-30) cc_final: 0.5367 (m-30) REVERT: Z 35 GLU cc_start: 0.7102 (OUTLIER) cc_final: 0.6826 (tp30) REVERT: Z 50 MET cc_start: 0.6182 (OUTLIER) cc_final: 0.5715 (mmm) REVERT: Z 62 ILE cc_start: 0.6802 (pt) cc_final: 0.6506 (mt) REVERT: Z 63 GLU cc_start: 0.6533 (pt0) cc_final: 0.5911 (mt-10) REVERT: Z 72 ASP cc_start: 0.6167 (t0) cc_final: 0.5574 (t0) REVERT: Z 96 LYS cc_start: 0.6066 (OUTLIER) cc_final: 0.5664 (mttp) REVERT: Z 180 GLU cc_start: 0.6597 (mt-10) cc_final: 0.6293 (mt-10) REVERT: Z 182 GLU cc_start: 0.6673 (OUTLIER) cc_final: 0.6000 (tp30) REVERT: Z 221 ARG cc_start: 0.5454 (ttm110) cc_final: 0.5096 (ttp-110) REVERT: Z 258 ASP cc_start: 0.6676 (t70) cc_final: 0.6116 (t0) REVERT: Z 366 ILE cc_start: 0.6559 (pt) cc_final: 0.6121 (mm) REVERT: Z 370 ILE cc_start: 0.5007 (OUTLIER) cc_final: 0.4772 (mp) REVERT: Z 399 ARG cc_start: 0.6132 (mtt90) cc_final: 0.5558 (mtm180) REVERT: Z 417 GLU cc_start: 0.5215 (mt-10) cc_final: 0.3869 (mm-30) REVERT: Z 420 GLU cc_start: 0.5721 (mt-10) cc_final: 0.4975 (tm-30) REVERT: Z 424 ASP cc_start: 0.6711 (OUTLIER) cc_final: 0.6266 (t0) REVERT: b 7 ASP cc_start: 0.5892 (m-30) cc_final: 0.5393 (m-30) REVERT: b 10 ARG cc_start: 0.6015 (ttp-110) cc_final: 0.5596 (ttp80) REVERT: b 26 ASP cc_start: 0.6014 (p0) cc_final: 0.5765 (p0) REVERT: b 35 GLU cc_start: 0.6953 (OUTLIER) cc_final: 0.5730 (tp30) REVERT: b 42 GLU cc_start: 0.4942 (mp0) cc_final: 0.4427 (mp0) REVERT: b 48 LYS cc_start: 0.6502 (mmtp) cc_final: 0.5966 (mmtp) REVERT: b 50 MET cc_start: 0.6442 (OUTLIER) cc_final: 0.5651 (mmm) REVERT: b 57 GLU cc_start: 0.7287 (OUTLIER) cc_final: 0.6984 (mp0) REVERT: b 63 GLU cc_start: 0.6661 (pt0) cc_final: 0.5672 (mt-10) REVERT: b 72 ASP cc_start: 0.6030 (t0) cc_final: 0.5572 (t70) REVERT: b 98 ASP cc_start: 0.6930 (OUTLIER) cc_final: 0.6646 (p0) REVERT: b 116 GLU cc_start: 0.6293 (pt0) cc_final: 0.5822 (pt0) REVERT: b 118 GLU cc_start: 0.6272 (OUTLIER) cc_final: 0.5873 (tt0) REVERT: b 143 ASP cc_start: 0.5994 (m-30) cc_final: 0.5703 (m-30) REVERT: b 221 ARG cc_start: 0.5626 (ttm110) cc_final: 0.5357 (ttp-110) REVERT: b 358 ARG cc_start: 0.6411 (mtm110) cc_final: 0.6093 (mtm110) REVERT: b 373 MET cc_start: 0.6211 (ptp) cc_final: 0.5890 (ptm) REVERT: b 399 ARG cc_start: 0.5933 (mtt90) cc_final: 0.5396 (mtm180) REVERT: b 409 ASP cc_start: 0.6714 (m-30) cc_final: 0.6456 (m-30) REVERT: b 417 GLU cc_start: 0.5413 (mt-10) cc_final: 0.4116 (mm-30) REVERT: b 420 GLU cc_start: 0.6116 (OUTLIER) cc_final: 0.5401 (tp30) REVERT: b 425 MET cc_start: 0.6395 (mmm) cc_final: 0.6079 (mmp) outliers start: 263 outliers final: 118 residues processed: 993 average time/residue: 1.5863 time to fit residues: 1912.3328 Evaluate side-chains 1077 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 867 time to evaluate : 4.407 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 28 LEU Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 57 GLU Chi-restraints excluded: chain B residue 98 ASP Chi-restraints excluded: chain B residue 115 LYS Chi-restraints excluded: chain B residue 175 GLU Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 328 THR Chi-restraints excluded: chain B residue 334 ASN Chi-restraints excluded: chain B residue 359 GLN Chi-restraints excluded: chain B residue 370 ILE Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain B residue 424 ASP Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 28 LEU Chi-restraints excluded: chain D residue 35 GLU Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 54 SER Chi-restraints excluded: chain D residue 115 LYS Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 166 CYS Chi-restraints excluded: chain D residue 168 ARG Chi-restraints excluded: chain D residue 175 GLU Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain D residue 222 GLN Chi-restraints excluded: chain D residue 263 LEU Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 358 ARG Chi-restraints excluded: chain D residue 359 GLN Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 398 ILE Chi-restraints excluded: chain D residue 403 ILE Chi-restraints excluded: chain D residue 420 GLU Chi-restraints excluded: chain D residue 424 ASP Chi-restraints excluded: chain F residue 28 LEU Chi-restraints excluded: chain F residue 35 GLU Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 54 SER Chi-restraints excluded: chain F residue 118 GLU Chi-restraints excluded: chain F residue 166 CYS Chi-restraints excluded: chain F residue 168 ARG Chi-restraints excluded: chain F residue 182 GLU Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 359 GLN Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain F residue 424 ASP Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 35 GLU Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 54 SER Chi-restraints excluded: chain J residue 57 GLU Chi-restraints excluded: chain J residue 98 ASP Chi-restraints excluded: chain J residue 115 LYS Chi-restraints excluded: chain J residue 175 GLU Chi-restraints excluded: chain J residue 182 GLU Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 328 THR Chi-restraints excluded: chain J residue 334 ASN Chi-restraints excluded: chain J residue 359 GLN Chi-restraints excluded: chain J residue 370 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain J residue 424 ASP Chi-restraints excluded: chain K residue 35 GLU Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 50 MET Chi-restraints excluded: chain K residue 54 SER Chi-restraints excluded: chain K residue 67 MET Chi-restraints excluded: chain K residue 77 VAL Chi-restraints excluded: chain K residue 118 GLU Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 222 GLN Chi-restraints excluded: chain K residue 370 ILE 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 28 LEU Chi-restraints excluded: chain L residue 35 GLU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 50 MET Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 115 LYS Chi-restraints excluded: chain L residue 197 PHE Chi-restraints excluded: chain L residue 222 GLN Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 328 THR Chi-restraints excluded: chain L residue 359 GLN Chi-restraints excluded: chain L residue 370 ILE Chi-restraints excluded: chain L residue 398 ILE Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain N residue 28 LEU Chi-restraints excluded: chain N residue 35 GLU Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 118 GLU Chi-restraints excluded: chain N residue 182 GLU Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain N residue 370 ILE Chi-restraints excluded: chain N residue 403 ILE Chi-restraints excluded: chain N residue 420 GLU Chi-restraints excluded: chain N residue 424 ASP Chi-restraints excluded: chain S residue 35 GLU Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 54 SER Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 118 GLU Chi-restraints excluded: chain S residue 175 GLU Chi-restraints excluded: chain S residue 197 PHE Chi-restraints excluded: chain S residue 370 ILE 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 S residue 424 ASP Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 50 MET Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 96 LYS Chi-restraints excluded: chain T residue 116 GLU Chi-restraints excluded: chain T residue 175 GLU Chi-restraints excluded: chain T residue 182 GLU Chi-restraints excluded: chain T residue 359 GLN Chi-restraints excluded: chain T residue 370 ILE Chi-restraints excluded: chain T residue 398 ILE Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 424 ASP Chi-restraints excluded: chain U residue 35 GLU Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 50 MET Chi-restraints excluded: chain U residue 54 SER Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 98 ASP Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain U residue 118 GLU Chi-restraints excluded: chain U residue 182 GLU Chi-restraints excluded: chain U residue 370 ILE Chi-restraints excluded: chain U residue 398 ILE Chi-restraints excluded: chain U residue 403 ILE Chi-restraints excluded: chain U residue 420 GLU Chi-restraints excluded: chain U residue 424 ASP Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 50 MET Chi-restraints excluded: chain V residue 54 SER Chi-restraints excluded: chain V residue 67 MET Chi-restraints excluded: chain V residue 77 VAL Chi-restraints excluded: chain V residue 98 ASP Chi-restraints excluded: chain V residue 115 LYS Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 222 GLN Chi-restraints excluded: chain V residue 334 ASN Chi-restraints excluded: chain V residue 370 ILE Chi-restraints excluded: chain V residue 373 MET Chi-restraints excluded: chain V residue 398 ILE Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 424 ASP Chi-restraints excluded: chain Y residue 35 GLU Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 50 MET Chi-restraints excluded: chain Y residue 67 MET Chi-restraints excluded: chain Y residue 77 VAL Chi-restraints excluded: chain Y residue 98 ASP Chi-restraints excluded: chain Y residue 115 LYS Chi-restraints excluded: chain Y residue 149 ASN Chi-restraints excluded: chain Y residue 222 GLN Chi-restraints excluded: chain Y residue 334 ASN Chi-restraints excluded: chain Y residue 370 ILE Chi-restraints excluded: chain Y residue 373 MET Chi-restraints excluded: chain Y residue 398 ILE Chi-restraints excluded: chain Y residue 403 ILE Chi-restraints excluded: chain Y residue 420 GLU Chi-restraints excluded: chain Y residue 424 ASP Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 50 MET Chi-restraints excluded: chain Z residue 54 SER Chi-restraints excluded: chain Z residue 77 VAL Chi-restraints excluded: chain Z residue 96 LYS Chi-restraints excluded: chain Z residue 123 THR Chi-restraints excluded: chain Z residue 182 GLU Chi-restraints excluded: chain Z residue 370 ILE Chi-restraints excluded: chain Z residue 398 ILE Chi-restraints excluded: chain Z residue 403 ILE Chi-restraints excluded: chain Z residue 424 ASP Chi-restraints excluded: chain b residue 35 GLU Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain b residue 50 MET Chi-restraints excluded: chain b residue 54 SER Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 98 ASP Chi-restraints excluded: chain b residue 115 LYS Chi-restraints excluded: chain b residue 118 GLU Chi-restraints excluded: chain b residue 182 GLU Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain b residue 398 ILE Chi-restraints excluded: chain b residue 403 ILE Chi-restraints excluded: chain b residue 420 GLU Chi-restraints excluded: chain b residue 424 ASP Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 630 random chunks: chunk 375 optimal weight: 0.9990 chunk 242 optimal weight: 9.9990 chunk 362 optimal weight: 5.9990 chunk 182 optimal weight: 3.9990 chunk 119 optimal weight: 2.9990 chunk 117 optimal weight: 9.9990 chunk 386 optimal weight: 4.9990 chunk 413 optimal weight: 7.9990 chunk 300 optimal weight: 0.0970 chunk 56 optimal weight: 2.9990 chunk 477 optimal weight: 2.9990 overall best weight: 2.0186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 16 ASN ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 185 HIS J 33 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 16 ASN ** L 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 185 HIS T 267 GLN ** U 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 149 ASN Z 267 GLN b 33 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6523 moved from start: 0.2403 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 50596 Z= 0.206 Angle : 0.490 4.987 68656 Z= 0.264 Chirality : 0.042 0.147 7518 Planarity : 0.004 0.044 8988 Dihedral : 5.321 58.344 6988 Min Nonbonded Distance : 1.902 Molprobity Statistics. All-atom Clashscore : 15.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.37 % Favored : 94.63 % Rotamer: Outliers : 4.51 % Allowed : 15.74 % Favored : 79.75 % 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 (0.11), residues: 6258 helix: 1.27 (0.11), residues: 2534 sheet: -0.61 (0.16), residues: 882 loop : -0.42 (0.11), residues: 2842 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP V 423 HIS 0.004 0.001 HIS J 226 PHE 0.016 0.001 PHE J 197 TYR 0.026 0.002 TYR b 294 ARG 0.004 0.000 ARG Z 168 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1110 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 229 poor density : 881 time to evaluate : 4.374 Fit side-chains REVERT: B 7 ASP cc_start: 0.5683 (m-30) cc_final: 0.5417 (m-30) REVERT: B 35 GLU cc_start: 0.6816 (OUTLIER) cc_final: 0.5706 (tp30) REVERT: B 42 GLU cc_start: 0.5438 (mp0) cc_final: 0.4756 (mp0) REVERT: B 50 MET cc_start: 0.6471 (OUTLIER) cc_final: 0.5673 (mmm) REVERT: B 62 ILE cc_start: 0.6771 (pt) cc_final: 0.6550 (mt) REVERT: B 72 ASP cc_start: 0.5901 (t0) cc_final: 0.5402 (t70) REVERT: B 221 ARG cc_start: 0.5728 (ttm110) cc_final: 0.5372 (ttp-110) REVERT: B 359 GLN cc_start: 0.6724 (OUTLIER) cc_final: 0.6362 (mt0) REVERT: B 399 ARG cc_start: 0.5755 (mtt90) cc_final: 0.5060 (mtm-85) REVERT: B 409 ASP cc_start: 0.6833 (m-30) cc_final: 0.6613 (m-30) REVERT: B 416 TYR cc_start: 0.6398 (t80) cc_final: 0.6063 (t80) REVERT: B 417 GLU cc_start: 0.5365 (mt-10) cc_final: 0.4069 (mm-30) REVERT: B 420 GLU cc_start: 0.5706 (OUTLIER) cc_final: 0.5158 (mm-30) REVERT: B 425 MET cc_start: 0.6422 (mmt) cc_final: 0.5836 (mmp) REVERT: D 7 ASP cc_start: 0.5702 (m-30) cc_final: 0.5274 (m-30) REVERT: D 10 ARG cc_start: 0.6063 (ttp-110) cc_final: 0.5572 (ttm110) REVERT: D 15 GLU cc_start: 0.6256 (OUTLIER) cc_final: 0.5693 (mm-30) REVERT: D 48 LYS cc_start: 0.6537 (mmtp) cc_final: 0.6075 (mmtm) REVERT: D 50 MET cc_start: 0.6475 (OUTLIER) cc_final: 0.6006 (mmm) REVERT: D 57 GLU cc_start: 0.7144 (mm-30) cc_final: 0.6731 (mp0) REVERT: D 62 ILE cc_start: 0.6739 (tp) cc_final: 0.6495 (mt) REVERT: D 72 ASP cc_start: 0.6371 (t0) cc_final: 0.5973 (t0) REVERT: D 123 THR cc_start: 0.7102 (OUTLIER) cc_final: 0.6879 (p) REVERT: D 143 ASP cc_start: 0.6275 (m-30) cc_final: 0.5554 (m-30) REVERT: D 168 ARG cc_start: 0.5984 (OUTLIER) cc_final: 0.5757 (mtm-85) REVERT: D 197 PHE cc_start: 0.6596 (OUTLIER) cc_final: 0.6099 (m-80) REVERT: D 222 GLN cc_start: 0.6388 (OUTLIER) cc_final: 0.6053 (mt0) REVERT: D 263 LEU cc_start: 0.6377 (OUTLIER) cc_final: 0.5955 (mp) REVERT: D 358 ARG cc_start: 0.6457 (OUTLIER) cc_final: 0.5778 (mtm110) REVERT: D 359 GLN cc_start: 0.6710 (OUTLIER) cc_final: 0.6296 (mt0) REVERT: D 399 ARG cc_start: 0.5843 (mtt90) cc_final: 0.5173 (mtm-85) REVERT: D 403 ILE cc_start: 0.5966 (OUTLIER) cc_final: 0.5699 (pp) REVERT: D 409 ASP cc_start: 0.6768 (m-30) cc_final: 0.6540 (m-30) REVERT: D 417 GLU cc_start: 0.5441 (mt-10) cc_final: 0.5075 (mt-10) REVERT: D 420 GLU cc_start: 0.6206 (OUTLIER) cc_final: 0.5931 (mm-30) REVERT: D 425 MET cc_start: 0.6555 (mmm) cc_final: 0.6291 (mmp) REVERT: F 7 ASP cc_start: 0.5881 (m-30) cc_final: 0.5589 (m-30) REVERT: F 28 LEU cc_start: 0.6865 (OUTLIER) cc_final: 0.6533 (mp) REVERT: F 35 GLU cc_start: 0.7047 (OUTLIER) cc_final: 0.5823 (tp30) REVERT: F 42 GLU cc_start: 0.5505 (mp0) cc_final: 0.4846 (mp0) REVERT: F 48 LYS cc_start: 0.6906 (mmtp) cc_final: 0.6478 (mmtm) REVERT: F 50 MET cc_start: 0.6236 (mtm) cc_final: 0.5779 (mmm) REVERT: F 57 GLU cc_start: 0.7153 (mm-30) cc_final: 0.6908 (mm-30) REVERT: F 62 ILE cc_start: 0.6622 (pt) cc_final: 0.6304 (mm) REVERT: F 63 GLU cc_start: 0.6750 (pt0) cc_final: 0.5861 (mt-10) REVERT: F 168 ARG cc_start: 0.5984 (OUTLIER) cc_final: 0.5685 (mtm-85) REVERT: F 175 GLU cc_start: 0.6711 (OUTLIER) cc_final: 0.6480 (mt-10) REVERT: F 180 GLU cc_start: 0.6813 (mt-10) cc_final: 0.6535 (mt-10) REVERT: F 221 ARG cc_start: 0.5455 (ttm110) cc_final: 0.4972 (ttm-80) REVERT: F 273 MET cc_start: 0.7195 (mtp) cc_final: 0.6923 (mtp) REVERT: F 359 GLN cc_start: 0.6690 (OUTLIER) cc_final: 0.6477 (mt0) REVERT: F 399 ARG cc_start: 0.6104 (mtt90) cc_final: 0.5396 (mtm-85) REVERT: F 417 GLU cc_start: 0.5437 (mt-10) cc_final: 0.4113 (mm-30) REVERT: F 420 GLU cc_start: 0.5814 (OUTLIER) cc_final: 0.5101 (tp30) REVERT: F 424 ASP cc_start: 0.6797 (OUTLIER) cc_final: 0.6558 (t70) REVERT: J 7 ASP cc_start: 0.5679 (m-30) cc_final: 0.5414 (m-30) REVERT: J 35 GLU cc_start: 0.6816 (OUTLIER) cc_final: 0.5691 (tp30) REVERT: J 42 GLU cc_start: 0.5419 (mp0) cc_final: 0.4737 (mp0) REVERT: J 48 LYS cc_start: 0.6551 (mmtp) cc_final: 0.6133 (mmtm) REVERT: J 50 MET cc_start: 0.6463 (OUTLIER) cc_final: 0.5665 (mmm) REVERT: J 62 ILE cc_start: 0.6788 (pt) cc_final: 0.6549 (mt) REVERT: J 72 ASP cc_start: 0.5893 (t0) cc_final: 0.5391 (t70) REVERT: J 168 ARG cc_start: 0.6157 (mtm110) cc_final: 0.5603 (mtm-85) REVERT: J 175 GLU cc_start: 0.6529 (OUTLIER) cc_final: 0.6078 (mt-10) REVERT: J 182 GLU cc_start: 0.6456 (OUTLIER) cc_final: 0.5726 (tp30) REVERT: J 197 PHE cc_start: 0.6158 (OUTLIER) cc_final: 0.5387 (p90) REVERT: J 198 LYS cc_start: 0.6807 (mtpp) cc_final: 0.6100 (mtpt) REVERT: J 221 ARG cc_start: 0.5718 (ttm110) cc_final: 0.5362 (ttp-110) REVERT: J 317 MET cc_start: 0.7466 (OUTLIER) cc_final: 0.7264 (tpt) REVERT: J 359 GLN cc_start: 0.6770 (OUTLIER) cc_final: 0.6433 (mt0) REVERT: J 399 ARG cc_start: 0.5779 (mtt90) cc_final: 0.5078 (mtm-85) REVERT: J 405 ASP cc_start: 0.6255 (m-30) cc_final: 0.5909 (m-30) REVERT: J 409 ASP cc_start: 0.6853 (m-30) cc_final: 0.6630 (m-30) REVERT: J 416 TYR cc_start: 0.6412 (t80) cc_final: 0.6102 (t80) REVERT: J 417 GLU cc_start: 0.5381 (mt-10) cc_final: 0.4088 (mm-30) REVERT: J 420 GLU cc_start: 0.5716 (OUTLIER) cc_final: 0.5032 (tp30) REVERT: J 425 MET cc_start: 0.6491 (mmt) cc_final: 0.5903 (mmp) REVERT: K 7 ASP cc_start: 0.5859 (m-30) cc_final: 0.5569 (m-30) REVERT: K 35 GLU cc_start: 0.6943 (OUTLIER) cc_final: 0.5622 (tp30) REVERT: K 42 GLU cc_start: 0.5166 (mp0) cc_final: 0.4509 (mp0) REVERT: K 48 LYS cc_start: 0.6491 (mmtp) cc_final: 0.5978 (mmtm) REVERT: K 50 MET cc_start: 0.6457 (OUTLIER) cc_final: 0.6090 (mmm) REVERT: K 57 GLU cc_start: 0.7269 (mm-30) cc_final: 0.6685 (mp0) REVERT: K 62 ILE cc_start: 0.6885 (pt) cc_final: 0.6374 (mm) REVERT: K 63 GLU cc_start: 0.6665 (pt0) cc_final: 0.5557 (mt-10) REVERT: K 67 MET cc_start: 0.7656 (OUTLIER) cc_final: 0.5607 (mmt) REVERT: K 118 GLU cc_start: 0.6374 (OUTLIER) cc_final: 0.6137 (tt0) REVERT: K 221 ARG cc_start: 0.5750 (ttm110) cc_final: 0.5401 (ttm-80) REVERT: K 222 GLN cc_start: 0.6470 (OUTLIER) cc_final: 0.6188 (mt0) REVERT: K 258 ASP cc_start: 0.6444 (t0) cc_final: 0.6048 (t0) REVERT: K 392 GLU cc_start: 0.5570 (mt-10) cc_final: 0.5271 (tt0) REVERT: K 399 ARG cc_start: 0.5960 (mtt90) cc_final: 0.5356 (mtm180) REVERT: K 405 ASP cc_start: 0.6048 (m-30) cc_final: 0.5736 (m-30) REVERT: K 417 GLU cc_start: 0.5334 (mt-10) cc_final: 0.3976 (mm-30) REVERT: K 420 GLU cc_start: 0.6020 (OUTLIER) cc_final: 0.5230 (tp30) REVERT: K 425 MET cc_start: 0.6444 (mmm) cc_final: 0.6157 (mmp) REVERT: L 7 ASP cc_start: 0.5771 (m-30) cc_final: 0.5368 (m-30) REVERT: L 10 ARG cc_start: 0.6026 (ttp-110) cc_final: 0.5657 (ttm110) REVERT: L 15 GLU cc_start: 0.5796 (mm-30) cc_final: 0.5362 (mm-30) REVERT: L 48 LYS cc_start: 0.6556 (mmtp) cc_final: 0.6102 (mmtm) REVERT: L 50 MET cc_start: 0.6362 (OUTLIER) cc_final: 0.5943 (mmm) REVERT: L 57 GLU cc_start: 0.7136 (mm-30) cc_final: 0.6758 (mp0) REVERT: L 62 ILE cc_start: 0.6750 (tp) cc_final: 0.6494 (mt) REVERT: L 72 ASP cc_start: 0.6370 (t0) cc_final: 0.5976 (t0) REVERT: L 143 ASP cc_start: 0.6323 (m-30) cc_final: 0.5614 (m-30) REVERT: L 197 PHE cc_start: 0.6591 (OUTLIER) cc_final: 0.6099 (m-80) REVERT: L 221 ARG cc_start: 0.5781 (ttm110) cc_final: 0.5368 (ttp-110) REVERT: L 222 GLN cc_start: 0.6443 (OUTLIER) cc_final: 0.6133 (mt0) REVERT: L 263 LEU cc_start: 0.6411 (OUTLIER) cc_final: 0.6031 (mp) REVERT: L 359 GLN cc_start: 0.6632 (OUTLIER) cc_final: 0.6409 (mt0) REVERT: L 373 MET cc_start: 0.6321 (OUTLIER) cc_final: 0.5873 (ptp) REVERT: L 399 ARG cc_start: 0.6058 (mtt90) cc_final: 0.5222 (mtm-85) REVERT: L 403 ILE cc_start: 0.6045 (OUTLIER) cc_final: 0.5746 (pp) REVERT: L 417 GLU cc_start: 0.5408 (mt-10) cc_final: 0.5036 (mt-10) REVERT: L 420 GLU cc_start: 0.6168 (OUTLIER) cc_final: 0.5925 (mm-30) REVERT: L 425 MET cc_start: 0.6535 (mmm) cc_final: 0.6309 (mmp) REVERT: N 7 ASP cc_start: 0.5819 (m-30) cc_final: 0.5528 (m-30) REVERT: N 28 LEU cc_start: 0.6853 (OUTLIER) cc_final: 0.6520 (mp) REVERT: N 35 GLU cc_start: 0.7049 (OUTLIER) cc_final: 0.5826 (tp30) REVERT: N 42 GLU cc_start: 0.5486 (mp0) cc_final: 0.4828 (mp0) REVERT: N 48 LYS cc_start: 0.6895 (mmtp) cc_final: 0.6468 (mmtm) REVERT: N 50 MET cc_start: 0.6239 (mtm) cc_final: 0.5752 (mmm) REVERT: N 57 GLU cc_start: 0.7143 (mm-30) cc_final: 0.6898 (mm-30) REVERT: N 62 ILE cc_start: 0.6903 (pt) cc_final: 0.6570 (mt) REVERT: N 63 GLU cc_start: 0.6795 (pt0) cc_final: 0.5849 (mt-10) REVERT: N 156 ASP cc_start: 0.6834 (m-30) cc_final: 0.6618 (m-30) REVERT: N 182 GLU cc_start: 0.6643 (tm-30) cc_final: 0.5869 (tp30) REVERT: N 221 ARG cc_start: 0.5464 (ttm110) cc_final: 0.4984 (ttm-80) REVERT: N 273 MET cc_start: 0.7166 (mtp) cc_final: 0.6892 (mtp) REVERT: N 399 ARG cc_start: 0.6064 (mtt90) cc_final: 0.5354 (mtm-85) REVERT: N 417 GLU cc_start: 0.5432 (mt-10) cc_final: 0.4109 (mm-30) REVERT: N 420 GLU cc_start: 0.5816 (OUTLIER) cc_final: 0.5102 (tp30) REVERT: N 424 ASP cc_start: 0.6790 (OUTLIER) cc_final: 0.6550 (t70) REVERT: S 7 ASP cc_start: 0.5760 (m-30) cc_final: 0.5441 (m-30) REVERT: S 35 GLU cc_start: 0.6898 (OUTLIER) cc_final: 0.5574 (tp30) REVERT: S 42 GLU cc_start: 0.5162 (mp0) cc_final: 0.4503 (mp0) REVERT: S 48 LYS cc_start: 0.6549 (mmtp) cc_final: 0.5980 (mmtm) REVERT: S 57 GLU cc_start: 0.7318 (mm-30) cc_final: 0.6745 (mp0) REVERT: S 62 ILE cc_start: 0.6862 (pt) cc_final: 0.6374 (mm) REVERT: S 63 GLU cc_start: 0.6644 (pt0) cc_final: 0.5611 (mt-10) REVERT: S 67 MET cc_start: 0.7673 (OUTLIER) cc_final: 0.5704 (mmt) REVERT: S 118 GLU cc_start: 0.6382 (OUTLIER) cc_final: 0.6146 (tt0) REVERT: S 221 ARG cc_start: 0.5724 (ttm110) cc_final: 0.5359 (ttm-80) REVERT: S 222 GLN cc_start: 0.6494 (mt0) cc_final: 0.6228 (mt0) REVERT: S 258 ASP cc_start: 0.6453 (t0) cc_final: 0.6095 (t0) REVERT: S 392 GLU cc_start: 0.5551 (mt-10) cc_final: 0.5253 (tt0) REVERT: S 399 ARG cc_start: 0.5943 (mtt90) cc_final: 0.5338 (mtm180) REVERT: S 405 ASP cc_start: 0.6049 (m-30) cc_final: 0.5737 (m-30) REVERT: S 417 GLU cc_start: 0.5344 (mt-10) cc_final: 0.3984 (mm-30) REVERT: S 420 GLU cc_start: 0.6026 (OUTLIER) cc_final: 0.5236 (tp30) REVERT: S 424 ASP cc_start: 0.6816 (OUTLIER) cc_final: 0.6434 (t70) REVERT: T 7 ASP cc_start: 0.5574 (m-30) cc_final: 0.5233 (m-30) REVERT: T 48 LYS cc_start: 0.6669 (mmtp) cc_final: 0.6051 (mmtp) REVERT: T 50 MET cc_start: 0.6409 (OUTLIER) cc_final: 0.6029 (mmm) REVERT: T 62 ILE cc_start: 0.6790 (pt) cc_final: 0.6565 (mt) REVERT: T 63 GLU cc_start: 0.6534 (pt0) cc_final: 0.5894 (mt-10) REVERT: T 72 ASP cc_start: 0.6120 (t0) cc_final: 0.5524 (t0) REVERT: T 96 LYS cc_start: 0.6105 (OUTLIER) cc_final: 0.5671 (mttp) REVERT: T 175 GLU cc_start: 0.6661 (OUTLIER) cc_final: 0.6379 (mt-10) REVERT: T 180 GLU cc_start: 0.6584 (mt-10) cc_final: 0.6280 (mt-10) REVERT: T 182 GLU cc_start: 0.6657 (OUTLIER) cc_final: 0.6008 (tp30) REVERT: T 221 ARG cc_start: 0.5687 (ttm110) cc_final: 0.5371 (ttp-110) REVERT: T 258 ASP cc_start: 0.6681 (t70) cc_final: 0.6114 (t0) REVERT: T 359 GLN cc_start: 0.6543 (OUTLIER) cc_final: 0.6212 (mt0) REVERT: T 366 ILE cc_start: 0.6587 (pt) cc_final: 0.6123 (mm) REVERT: T 370 ILE cc_start: 0.4817 (OUTLIER) cc_final: 0.4578 (mp) REVERT: T 399 ARG cc_start: 0.6055 (mtt90) cc_final: 0.5477 (mtm180) REVERT: T 417 GLU cc_start: 0.5151 (mt-10) cc_final: 0.3824 (mm-30) REVERT: T 420 GLU cc_start: 0.5744 (mt-10) cc_final: 0.4929 (tm-30) REVERT: T 424 ASP cc_start: 0.6680 (OUTLIER) cc_final: 0.6247 (t0) REVERT: U 7 ASP cc_start: 0.5878 (m-30) cc_final: 0.5371 (m-30) REVERT: U 10 ARG cc_start: 0.5821 (ttp-110) cc_final: 0.5505 (ttm110) REVERT: U 26 ASP cc_start: 0.6044 (p0) cc_final: 0.5788 (p0) REVERT: U 35 GLU cc_start: 0.6834 (OUTLIER) cc_final: 0.5659 (tp30) REVERT: U 42 GLU cc_start: 0.4998 (mp0) cc_final: 0.4445 (mp0) REVERT: U 48 LYS cc_start: 0.6501 (mmtp) cc_final: 0.5968 (mmtp) REVERT: U 50 MET cc_start: 0.6540 (OUTLIER) cc_final: 0.5721 (mmm) REVERT: U 57 GLU cc_start: 0.7062 (OUTLIER) cc_final: 0.6800 (mp0) REVERT: U 62 ILE cc_start: 0.6948 (pt) cc_final: 0.6678 (mt) REVERT: U 63 GLU cc_start: 0.6586 (pt0) cc_final: 0.5731 (mt-10) REVERT: U 72 ASP cc_start: 0.5967 (t0) cc_final: 0.5460 (t70) REVERT: U 98 ASP cc_start: 0.6855 (OUTLIER) cc_final: 0.6550 (p0) REVERT: U 116 GLU cc_start: 0.6275 (pt0) cc_final: 0.5993 (pt0) REVERT: U 118 GLU cc_start: 0.6296 (OUTLIER) cc_final: 0.5911 (tt0) REVERT: U 143 ASP cc_start: 0.6052 (m-30) cc_final: 0.5765 (m-30) REVERT: U 221 ARG cc_start: 0.5701 (ttm110) cc_final: 0.5437 (ttp-110) REVERT: U 373 MET cc_start: 0.6390 (OUTLIER) cc_final: 0.6024 (ptm) REVERT: U 399 ARG cc_start: 0.5927 (mtt90) cc_final: 0.5394 (mtm-85) REVERT: U 417 GLU cc_start: 0.5353 (mt-10) cc_final: 0.4087 (mm-30) REVERT: U 420 GLU cc_start: 0.6150 (OUTLIER) cc_final: 0.5391 (tp30) REVERT: U 425 MET cc_start: 0.6369 (mmm) cc_final: 0.6050 (mmp) REVERT: V 7 ASP cc_start: 0.5781 (m-30) cc_final: 0.5374 (m-30) REVERT: V 10 ARG cc_start: 0.5765 (ttp-110) cc_final: 0.5231 (ttp80) REVERT: V 15 GLU cc_start: 0.5979 (mm-30) cc_final: 0.5362 (mt-10) REVERT: V 35 GLU cc_start: 0.6979 (OUTLIER) cc_final: 0.5752 (tp30) REVERT: V 42 GLU cc_start: 0.5286 (mp0) cc_final: 0.4690 (mp0) REVERT: V 48 LYS cc_start: 0.6543 (mmtp) cc_final: 0.6105 (mmtm) REVERT: V 50 MET cc_start: 0.6408 (OUTLIER) cc_final: 0.5821 (mmm) REVERT: V 57 GLU cc_start: 0.7049 (mm-30) cc_final: 0.6742 (mm-30) REVERT: V 62 ILE cc_start: 0.6804 (tp) cc_final: 0.6470 (mm) REVERT: V 63 GLU cc_start: 0.6542 (pt0) cc_final: 0.6088 (mt-10) REVERT: V 67 MET cc_start: 0.7502 (OUTLIER) cc_final: 0.6185 (mtt) REVERT: V 72 ASP cc_start: 0.6118 (t0) cc_final: 0.5636 (t70) REVERT: V 221 ARG cc_start: 0.5549 (ttm110) cc_final: 0.5289 (ttp-110) REVERT: V 222 GLN cc_start: 0.6536 (OUTLIER) cc_final: 0.6270 (mt0) REVERT: V 258 ASP cc_start: 0.6543 (t0) cc_final: 0.6159 (t0) REVERT: V 358 ARG cc_start: 0.6545 (mtm110) cc_final: 0.6290 (mtp85) REVERT: V 366 ILE cc_start: 0.6747 (pt) cc_final: 0.6226 (mm) REVERT: V 370 ILE cc_start: 0.5034 (OUTLIER) cc_final: 0.4813 (mp) REVERT: V 392 GLU cc_start: 0.5898 (mt-10) cc_final: 0.5523 (tt0) REVERT: V 399 ARG cc_start: 0.5802 (mtt90) cc_final: 0.5191 (mtm180) REVERT: V 417 GLU cc_start: 0.4909 (mt-10) cc_final: 0.3593 (mm-30) REVERT: V 420 GLU cc_start: 0.5675 (OUTLIER) cc_final: 0.4583 (tm-30) REVERT: Y 7 ASP cc_start: 0.5802 (m-30) cc_final: 0.5404 (m-30) REVERT: Y 10 ARG cc_start: 0.5710 (ttp-110) cc_final: 0.5252 (ttp80) REVERT: Y 15 GLU cc_start: 0.5964 (mm-30) cc_final: 0.5367 (mt-10) REVERT: Y 42 GLU cc_start: 0.5331 (mp0) cc_final: 0.4739 (mp0) REVERT: Y 48 LYS cc_start: 0.6428 (mmtp) cc_final: 0.6023 (mmtm) REVERT: Y 50 MET cc_start: 0.6366 (OUTLIER) cc_final: 0.5830 (mmm) REVERT: Y 57 GLU cc_start: 0.7056 (mm-30) cc_final: 0.6758 (mm-30) REVERT: Y 62 ILE cc_start: 0.6704 (tp) cc_final: 0.6377 (mm) REVERT: Y 67 MET cc_start: 0.7523 (OUTLIER) cc_final: 0.6562 (mtt) REVERT: Y 72 ASP cc_start: 0.6065 (t0) cc_final: 0.5620 (t70) REVERT: Y 182 GLU cc_start: 0.5986 (tt0) cc_final: 0.5346 (tp30) REVERT: Y 221 ARG cc_start: 0.5565 (ttm110) cc_final: 0.5287 (ttp-110) REVERT: Y 222 GLN cc_start: 0.6533 (OUTLIER) cc_final: 0.6268 (mt0) REVERT: Y 258 ASP cc_start: 0.6564 (t70) cc_final: 0.6163 (t0) REVERT: Y 358 ARG cc_start: 0.6557 (mtm110) cc_final: 0.6304 (mtp85) REVERT: Y 366 ILE cc_start: 0.6760 (pt) cc_final: 0.6212 (mm) REVERT: Y 370 ILE cc_start: 0.5036 (OUTLIER) cc_final: 0.4810 (mp) REVERT: Y 399 ARG cc_start: 0.5826 (mtt90) cc_final: 0.5206 (mtm180) REVERT: Y 417 GLU cc_start: 0.4899 (mt-10) cc_final: 0.3583 (mm-30) REVERT: Y 420 GLU cc_start: 0.5676 (mm-30) cc_final: 0.4619 (tm-30) REVERT: Z 7 ASP cc_start: 0.5601 (m-30) cc_final: 0.5294 (m-30) REVERT: Z 35 GLU cc_start: 0.7084 (OUTLIER) cc_final: 0.6841 (tp30) REVERT: Z 48 LYS cc_start: 0.6618 (mmtp) cc_final: 0.6013 (mmtp) REVERT: Z 50 MET cc_start: 0.6180 (OUTLIER) cc_final: 0.5720 (mmm) REVERT: Z 62 ILE cc_start: 0.6794 (pt) cc_final: 0.6489 (mt) REVERT: Z 63 GLU cc_start: 0.6569 (pt0) cc_final: 0.5929 (mt-10) REVERT: Z 72 ASP cc_start: 0.6108 (t0) cc_final: 0.5508 (t0) REVERT: Z 96 LYS cc_start: 0.6066 (OUTLIER) cc_final: 0.5682 (mttp) REVERT: Z 123 THR cc_start: 0.7092 (OUTLIER) cc_final: 0.6853 (p) REVERT: Z 149 ASN cc_start: 0.6507 (OUTLIER) cc_final: 0.6286 (p0) REVERT: Z 180 GLU cc_start: 0.6578 (mt-10) cc_final: 0.6229 (mt-10) REVERT: Z 182 GLU cc_start: 0.6656 (OUTLIER) cc_final: 0.6006 (tp30) REVERT: Z 221 ARG cc_start: 0.5533 (ttm110) cc_final: 0.5181 (ttp-110) REVERT: Z 258 ASP cc_start: 0.6675 (t70) cc_final: 0.6104 (t0) REVERT: Z 366 ILE cc_start: 0.6481 (pt) cc_final: 0.6085 (mm) REVERT: Z 370 ILE cc_start: 0.4978 (OUTLIER) cc_final: 0.4752 (mp) REVERT: Z 399 ARG cc_start: 0.6078 (mtt90) cc_final: 0.5500 (mtm180) REVERT: Z 417 GLU cc_start: 0.5149 (mt-10) cc_final: 0.3838 (mm-30) REVERT: Z 420 GLU cc_start: 0.5753 (mt-10) cc_final: 0.4943 (tm-30) REVERT: Z 424 ASP cc_start: 0.6689 (OUTLIER) cc_final: 0.6271 (t0) REVERT: b 7 ASP cc_start: 0.5866 (m-30) cc_final: 0.5436 (m-30) REVERT: b 26 ASP cc_start: 0.6143 (p0) cc_final: 0.5893 (p0) REVERT: b 35 GLU cc_start: 0.6918 (OUTLIER) cc_final: 0.5694 (tp30) REVERT: b 42 GLU cc_start: 0.4963 (mp0) cc_final: 0.4455 (mp0) REVERT: b 48 LYS cc_start: 0.6497 (mmtp) cc_final: 0.5963 (mmtp) REVERT: b 50 MET cc_start: 0.6440 (OUTLIER) cc_final: 0.5654 (mmm) REVERT: b 57 GLU cc_start: 0.7261 (OUTLIER) cc_final: 0.6939 (mp0) REVERT: b 63 GLU cc_start: 0.6697 (pt0) cc_final: 0.5628 (mt-10) REVERT: b 72 ASP cc_start: 0.5969 (t0) cc_final: 0.5490 (t0) REVERT: b 98 ASP cc_start: 0.6857 (OUTLIER) cc_final: 0.6583 (p0) REVERT: b 116 GLU cc_start: 0.6222 (pt0) cc_final: 0.5746 (pt0) REVERT: b 118 GLU cc_start: 0.6285 (OUTLIER) cc_final: 0.5901 (tt0) REVERT: b 143 ASP cc_start: 0.5976 (m-30) cc_final: 0.5710 (m-30) REVERT: b 221 ARG cc_start: 0.5653 (ttm110) cc_final: 0.5403 (ttp-110) REVERT: b 358 ARG cc_start: 0.6344 (mtm110) cc_final: 0.6033 (mtm110) REVERT: b 373 MET cc_start: 0.6217 (ptp) cc_final: 0.5890 (ptm) REVERT: b 399 ARG cc_start: 0.5906 (mtt90) cc_final: 0.5381 (mtm-85) REVERT: b 409 ASP cc_start: 0.6718 (m-30) cc_final: 0.6458 (m-30) REVERT: b 417 GLU cc_start: 0.5385 (mt-10) cc_final: 0.4108 (mm-30) REVERT: b 420 GLU cc_start: 0.6111 (OUTLIER) cc_final: 0.5395 (tp30) REVERT: b 425 MET cc_start: 0.6404 (mmm) cc_final: 0.6092 (mmp) outliers start: 229 outliers final: 105 residues processed: 987 average time/residue: 1.5677 time to fit residues: 1876.8352 Evaluate side-chains 1062 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 196 poor density : 866 time to evaluate : 4.386 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 28 LEU Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 98 ASP Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 334 ASN Chi-restraints excluded: chain B residue 359 GLN Chi-restraints excluded: chain B residue 370 ILE Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 28 LEU Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 54 SER Chi-restraints excluded: chain D residue 115 LYS Chi-restraints excluded: chain D residue 123 THR Chi-restraints excluded: chain D residue 157 LEU Chi-restraints excluded: chain D residue 166 CYS Chi-restraints excluded: chain D residue 168 ARG Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain D residue 222 GLN Chi-restraints excluded: chain D residue 263 LEU Chi-restraints excluded: chain D residue 328 THR Chi-restraints excluded: chain D residue 358 ARG Chi-restraints excluded: chain D residue 359 GLN Chi-restraints excluded: chain D residue 370 ILE Chi-restraints excluded: chain D residue 403 ILE Chi-restraints excluded: chain D residue 420 GLU Chi-restraints excluded: chain F residue 28 LEU Chi-restraints excluded: chain F residue 35 GLU Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 54 SER Chi-restraints excluded: chain F residue 118 GLU Chi-restraints excluded: chain F residue 166 CYS Chi-restraints excluded: chain F residue 168 ARG Chi-restraints excluded: chain F residue 175 GLU Chi-restraints excluded: chain F residue 182 GLU Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 359 GLN Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain F residue 424 ASP Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 35 GLU Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 54 SER Chi-restraints excluded: chain J residue 98 ASP Chi-restraints excluded: chain J residue 175 GLU Chi-restraints excluded: chain J residue 182 GLU Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 334 ASN Chi-restraints excluded: chain J residue 359 GLN Chi-restraints excluded: chain J residue 370 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 50 MET Chi-restraints excluded: chain K residue 54 SER Chi-restraints excluded: chain K residue 67 MET Chi-restraints excluded: chain K residue 77 VAL Chi-restraints excluded: chain K residue 118 GLU Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 222 GLN 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 28 LEU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 50 MET Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 115 LYS Chi-restraints excluded: chain L residue 197 PHE Chi-restraints excluded: chain L residue 222 GLN Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 328 THR Chi-restraints excluded: chain L residue 359 GLN Chi-restraints excluded: chain L residue 370 ILE Chi-restraints excluded: chain L residue 373 MET Chi-restraints excluded: chain L residue 398 ILE Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 409 ASP Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain N residue 28 LEU Chi-restraints excluded: chain N residue 35 GLU Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain N residue 77 VAL Chi-restraints excluded: chain N residue 118 GLU Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain N residue 370 ILE Chi-restraints excluded: chain N residue 403 ILE Chi-restraints excluded: chain N residue 420 GLU Chi-restraints excluded: chain N residue 424 ASP Chi-restraints excluded: chain S residue 35 GLU Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 54 SER Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 118 GLU Chi-restraints excluded: chain S residue 175 GLU Chi-restraints excluded: chain S residue 197 PHE Chi-restraints excluded: chain S residue 370 ILE 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 S residue 424 ASP Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 50 MET Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 96 LYS Chi-restraints excluded: chain T residue 116 GLU Chi-restraints excluded: chain T residue 175 GLU Chi-restraints excluded: chain T residue 182 GLU Chi-restraints excluded: chain T residue 359 GLN Chi-restraints excluded: chain T residue 370 ILE Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 424 ASP Chi-restraints excluded: chain U residue 35 GLU Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 50 MET Chi-restraints excluded: chain U residue 54 SER Chi-restraints excluded: chain U residue 57 GLU Chi-restraints excluded: chain U residue 98 ASP Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain U residue 118 GLU Chi-restraints excluded: chain U residue 182 GLU Chi-restraints excluded: chain U residue 370 ILE Chi-restraints excluded: chain U residue 373 MET Chi-restraints excluded: chain U residue 398 ILE Chi-restraints excluded: chain U residue 403 ILE Chi-restraints excluded: chain U residue 409 ASP Chi-restraints excluded: chain U residue 420 GLU Chi-restraints excluded: chain U residue 424 ASP Chi-restraints excluded: chain V residue 35 GLU Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 50 MET Chi-restraints excluded: chain V residue 54 SER Chi-restraints excluded: chain V residue 67 MET Chi-restraints excluded: chain V residue 98 ASP Chi-restraints excluded: chain V residue 115 LYS Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 222 GLN Chi-restraints excluded: chain V residue 334 ASN Chi-restraints excluded: chain V residue 370 ILE Chi-restraints excluded: chain V residue 373 MET Chi-restraints excluded: chain V residue 398 ILE Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 424 ASP Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 50 MET Chi-restraints excluded: chain Y residue 67 MET Chi-restraints excluded: chain Y residue 98 ASP Chi-restraints excluded: chain Y residue 115 LYS Chi-restraints excluded: chain Y residue 149 ASN Chi-restraints excluded: chain Y residue 222 GLN Chi-restraints excluded: chain Y residue 334 ASN Chi-restraints excluded: chain Y residue 370 ILE Chi-restraints excluded: chain Y residue 373 MET Chi-restraints excluded: chain Y residue 398 ILE Chi-restraints excluded: chain Y residue 403 ILE Chi-restraints excluded: chain Y residue 424 ASP Chi-restraints excluded: chain Z residue 35 GLU Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 50 MET Chi-restraints excluded: chain Z residue 54 SER Chi-restraints excluded: chain Z residue 77 VAL Chi-restraints excluded: chain Z residue 96 LYS Chi-restraints excluded: chain Z residue 123 THR Chi-restraints excluded: chain Z residue 149 ASN Chi-restraints excluded: chain Z residue 182 GLU Chi-restraints excluded: chain Z residue 370 ILE Chi-restraints excluded: chain Z residue 398 ILE Chi-restraints excluded: chain Z residue 403 ILE Chi-restraints excluded: chain Z residue 424 ASP Chi-restraints excluded: chain b residue 35 GLU Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain b residue 50 MET Chi-restraints excluded: chain b residue 54 SER Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 98 ASP Chi-restraints excluded: chain b residue 115 LYS Chi-restraints excluded: chain b residue 118 GLU Chi-restraints excluded: chain b residue 182 GLU Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain b residue 263 LEU Chi-restraints excluded: chain b residue 398 ILE Chi-restraints excluded: chain b residue 403 ILE Chi-restraints excluded: chain b residue 420 GLU Chi-restraints excluded: chain b residue 424 ASP Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 630 random chunks: chunk 552 optimal weight: 0.2980 chunk 581 optimal weight: 8.9990 chunk 530 optimal weight: 0.6980 chunk 565 optimal weight: 4.9990 chunk 340 optimal weight: 5.9990 chunk 246 optimal weight: 3.9990 chunk 444 optimal weight: 0.7980 chunk 173 optimal weight: 0.6980 chunk 511 optimal weight: 4.9990 chunk 535 optimal weight: 3.9990 chunk 563 optimal weight: 7.9990 overall best weight: 1.2982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 238 ASN J 33 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 16 ASN ** L 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 267 GLN ** U 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 252 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 149 ASN Z 267 GLN b 33 ASN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6507 moved from start: 0.2400 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.025 50596 Z= 0.148 Angle : 0.438 4.434 68656 Z= 0.235 Chirality : 0.040 0.139 7518 Planarity : 0.004 0.043 8988 Dihedral : 5.079 55.913 6988 Min Nonbonded Distance : 1.904 Molprobity Statistics. All-atom Clashscore : 16.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.07 % Favored : 94.93 % Rotamer: Outliers : 3.92 % Allowed : 16.49 % Favored : 79.59 % 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: 6258 helix: 1.47 (0.11), residues: 2534 sheet: -0.57 (0.17), residues: 882 loop : -0.32 (0.11), residues: 2842 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP V 423 HIS 0.004 0.001 HIS S 226 PHE 0.012 0.001 PHE S 197 TYR 0.022 0.001 TYR U 294 ARG 0.003 0.000 ARG Z 168 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1069 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 199 poor density : 870 time to evaluate : 4.422 Fit side-chains REVERT: B 7 ASP cc_start: 0.5720 (m-30) cc_final: 0.5422 (m-30) REVERT: B 35 GLU cc_start: 0.6837 (OUTLIER) cc_final: 0.5754 (tp30) REVERT: B 42 GLU cc_start: 0.5435 (mp0) cc_final: 0.4748 (mp0) REVERT: B 50 MET cc_start: 0.6400 (OUTLIER) cc_final: 0.5723 (mmm) REVERT: B 72 ASP cc_start: 0.6027 (t0) cc_final: 0.5435 (t0) REVERT: B 221 ARG cc_start: 0.5681 (ttm110) cc_final: 0.5336 (ttp-110) REVERT: B 399 ARG cc_start: 0.5600 (mtt90) cc_final: 0.4936 (mtm-85) REVERT: B 409 ASP cc_start: 0.6822 (m-30) cc_final: 0.6617 (m-30) REVERT: B 417 GLU cc_start: 0.5374 (mt-10) cc_final: 0.4070 (mm-30) REVERT: B 420 GLU cc_start: 0.5682 (OUTLIER) cc_final: 0.5183 (mm-30) REVERT: B 425 MET cc_start: 0.6418 (mmt) cc_final: 0.5826 (mmp) REVERT: D 7 ASP cc_start: 0.5704 (m-30) cc_final: 0.5165 (m-30) REVERT: D 10 ARG cc_start: 0.6060 (ttp-110) cc_final: 0.5579 (ttm110) REVERT: D 15 GLU cc_start: 0.6235 (OUTLIER) cc_final: 0.5749 (mm-30) REVERT: D 48 LYS cc_start: 0.6518 (mmtp) cc_final: 0.6061 (mmtm) REVERT: D 50 MET cc_start: 0.6432 (OUTLIER) cc_final: 0.5937 (OUTLIER) REVERT: D 57 GLU cc_start: 0.7130 (mm-30) cc_final: 0.6694 (mp0) REVERT: D 62 ILE cc_start: 0.6742 (tp) cc_final: 0.6510 (mt) REVERT: D 72 ASP cc_start: 0.6304 (t0) cc_final: 0.5900 (t0) REVERT: D 143 ASP cc_start: 0.6284 (m-30) cc_final: 0.5563 (m-30) REVERT: D 168 ARG cc_start: 0.5979 (OUTLIER) cc_final: 0.5769 (mtm-85) REVERT: D 197 PHE cc_start: 0.6571 (OUTLIER) cc_final: 0.6110 (m-80) REVERT: D 222 GLN cc_start: 0.6409 (OUTLIER) cc_final: 0.6087 (mt0) REVERT: D 263 LEU cc_start: 0.6428 (OUTLIER) cc_final: 0.6043 (mp) REVERT: D 359 GLN cc_start: 0.6661 (OUTLIER) cc_final: 0.6422 (mt0) REVERT: D 399 ARG cc_start: 0.5785 (mtt90) cc_final: 0.5096 (mtm-85) REVERT: D 409 ASP cc_start: 0.6765 (m-30) cc_final: 0.6536 (m-30) REVERT: D 417 GLU cc_start: 0.5357 (mt-10) cc_final: 0.4091 (mm-30) REVERT: D 420 GLU cc_start: 0.6157 (OUTLIER) cc_final: 0.5902 (mm-30) REVERT: D 425 MET cc_start: 0.6574 (mmm) cc_final: 0.6296 (mmp) REVERT: F 7 ASP cc_start: 0.5827 (m-30) cc_final: 0.5568 (m-30) REVERT: F 28 LEU cc_start: 0.6908 (OUTLIER) cc_final: 0.6580 (mp) REVERT: F 42 GLU cc_start: 0.5341 (mp0) cc_final: 0.4690 (mp0) REVERT: F 48 LYS cc_start: 0.6880 (mmtp) cc_final: 0.6367 (mmtm) REVERT: F 50 MET cc_start: 0.6242 (mtm) cc_final: 0.5795 (mmm) REVERT: F 57 GLU cc_start: 0.7150 (mm-30) cc_final: 0.6529 (mp0) REVERT: F 62 ILE cc_start: 0.6609 (pt) cc_final: 0.6326 (mm) REVERT: F 63 GLU cc_start: 0.6723 (pt0) cc_final: 0.5806 (mt-10) REVERT: F 72 ASP cc_start: 0.6347 (t0) cc_final: 0.5849 (t70) REVERT: F 168 ARG cc_start: 0.5995 (OUTLIER) cc_final: 0.5707 (mtm-85) REVERT: F 180 GLU cc_start: 0.6779 (mt-10) cc_final: 0.6509 (mt-10) REVERT: F 221 ARG cc_start: 0.5507 (ttm110) cc_final: 0.5026 (ttm-80) REVERT: F 273 MET cc_start: 0.7183 (mtp) cc_final: 0.6913 (mtp) REVERT: F 359 GLN cc_start: 0.6719 (OUTLIER) cc_final: 0.6510 (mt0) REVERT: F 399 ARG cc_start: 0.6042 (mtt90) cc_final: 0.5329 (mtm-85) REVERT: F 409 ASP cc_start: 0.6645 (m-30) cc_final: 0.6425 (m-30) REVERT: F 417 GLU cc_start: 0.5440 (mt-10) cc_final: 0.4062 (mm-30) REVERT: F 420 GLU cc_start: 0.5787 (OUTLIER) cc_final: 0.5084 (tp30) REVERT: F 424 ASP cc_start: 0.6802 (OUTLIER) cc_final: 0.6553 (t70) REVERT: J 7 ASP cc_start: 0.5715 (m-30) cc_final: 0.5418 (m-30) REVERT: J 35 GLU cc_start: 0.6824 (OUTLIER) cc_final: 0.5743 (tp30) REVERT: J 42 GLU cc_start: 0.5415 (mp0) cc_final: 0.4731 (mp0) REVERT: J 50 MET cc_start: 0.6389 (OUTLIER) cc_final: 0.5713 (mmm) REVERT: J 62 ILE cc_start: 0.6738 (pt) cc_final: 0.6529 (mt) REVERT: J 72 ASP cc_start: 0.6019 (t0) cc_final: 0.5423 (t0) REVERT: J 168 ARG cc_start: 0.6236 (mtm110) cc_final: 0.5686 (mtm-85) REVERT: J 175 GLU cc_start: 0.6528 (OUTLIER) cc_final: 0.6059 (mt-10) REVERT: J 182 GLU cc_start: 0.6458 (mm-30) cc_final: 0.5748 (tp30) REVERT: J 197 PHE cc_start: 0.6090 (OUTLIER) cc_final: 0.5338 (p90) REVERT: J 198 LYS cc_start: 0.6701 (mtpp) cc_final: 0.6017 (mtpt) REVERT: J 221 ARG cc_start: 0.5671 (ttm110) cc_final: 0.5327 (ttp-110) REVERT: J 317 MET cc_start: 0.7438 (OUTLIER) cc_final: 0.7194 (tpt) REVERT: J 334 ASN cc_start: 0.5521 (OUTLIER) cc_final: 0.5319 (m-40) REVERT: J 359 GLN cc_start: 0.6722 (OUTLIER) cc_final: 0.6347 (mt0) REVERT: J 399 ARG cc_start: 0.5654 (mtt90) cc_final: 0.4984 (mtm-85) REVERT: J 405 ASP cc_start: 0.6432 (m-30) cc_final: 0.6105 (m-30) REVERT: J 409 ASP cc_start: 0.6836 (m-30) cc_final: 0.6627 (m-30) REVERT: J 417 GLU cc_start: 0.5389 (mt-10) cc_final: 0.4085 (mm-30) REVERT: J 420 GLU cc_start: 0.5693 (OUTLIER) cc_final: 0.5003 (tp30) REVERT: J 425 MET cc_start: 0.6490 (mmt) cc_final: 0.5892 (mmp) REVERT: K 7 ASP cc_start: 0.5813 (m-30) cc_final: 0.5484 (m-30) REVERT: K 42 GLU cc_start: 0.5161 (mp0) cc_final: 0.4505 (mp0) REVERT: K 48 LYS cc_start: 0.6463 (mmtp) cc_final: 0.5967 (mmtm) REVERT: K 50 MET cc_start: 0.6475 (OUTLIER) cc_final: 0.6117 (mmm) REVERT: K 57 GLU cc_start: 0.7255 (mm-30) cc_final: 0.6675 (mp0) REVERT: K 62 ILE cc_start: 0.6797 (pt) cc_final: 0.6276 (mm) REVERT: K 63 GLU cc_start: 0.6735 (pt0) cc_final: 0.5561 (mt-10) REVERT: K 67 MET cc_start: 0.7663 (OUTLIER) cc_final: 0.5576 (mmt) REVERT: K 118 GLU cc_start: 0.6380 (OUTLIER) cc_final: 0.6135 (tt0) REVERT: K 221 ARG cc_start: 0.5752 (ttm110) cc_final: 0.5524 (ttp-110) REVERT: K 222 GLN cc_start: 0.6380 (OUTLIER) cc_final: 0.6091 (mt0) REVERT: K 258 ASP cc_start: 0.6458 (t0) cc_final: 0.6080 (t0) REVERT: K 392 GLU cc_start: 0.5536 (mt-10) cc_final: 0.5308 (tt0) REVERT: K 399 ARG cc_start: 0.5951 (mtt90) cc_final: 0.5361 (mtm180) REVERT: K 405 ASP cc_start: 0.6012 (m-30) cc_final: 0.5689 (m-30) REVERT: K 417 GLU cc_start: 0.5251 (mt-10) cc_final: 0.3868 (mm-30) REVERT: K 420 GLU cc_start: 0.5976 (OUTLIER) cc_final: 0.5215 (tp30) REVERT: K 425 MET cc_start: 0.6411 (mmm) cc_final: 0.6131 (mmp) REVERT: L 7 ASP cc_start: 0.5745 (m-30) cc_final: 0.5311 (m-30) REVERT: L 10 ARG cc_start: 0.6034 (ttp-110) cc_final: 0.5474 (ttm110) REVERT: L 15 GLU cc_start: 0.5790 (mm-30) cc_final: 0.5377 (mm-30) REVERT: L 48 LYS cc_start: 0.6554 (mmtp) cc_final: 0.6105 (mmtm) REVERT: L 50 MET cc_start: 0.6398 (OUTLIER) cc_final: 0.5949 (OUTLIER) REVERT: L 57 GLU cc_start: 0.7122 (mm-30) cc_final: 0.6698 (mp0) REVERT: L 62 ILE cc_start: 0.6715 (tp) cc_final: 0.6445 (mt) REVERT: L 72 ASP cc_start: 0.6305 (t0) cc_final: 0.5903 (t0) REVERT: L 143 ASP cc_start: 0.6346 (m-30) cc_final: 0.5649 (m-30) REVERT: L 197 PHE cc_start: 0.6567 (OUTLIER) cc_final: 0.6109 (m-80) REVERT: L 222 GLN cc_start: 0.6391 (OUTLIER) cc_final: 0.6082 (mt0) REVERT: L 263 LEU cc_start: 0.6424 (OUTLIER) cc_final: 0.5673 (tt) REVERT: L 359 GLN cc_start: 0.6544 (OUTLIER) cc_final: 0.6344 (mt0) REVERT: L 399 ARG cc_start: 0.5986 (mtt90) cc_final: 0.5166 (mtm-85) REVERT: L 403 ILE cc_start: 0.6014 (OUTLIER) cc_final: 0.5724 (pp) REVERT: L 417 GLU cc_start: 0.5335 (mt-10) cc_final: 0.4069 (mm-30) REVERT: L 420 GLU cc_start: 0.6134 (OUTLIER) cc_final: 0.5912 (mm-30) REVERT: L 425 MET cc_start: 0.6478 (mmm) cc_final: 0.6243 (mmp) REVERT: N 7 ASP cc_start: 0.5747 (m-30) cc_final: 0.5497 (m-30) REVERT: N 28 LEU cc_start: 0.6893 (OUTLIER) cc_final: 0.6567 (mp) REVERT: N 42 GLU cc_start: 0.5485 (mp0) cc_final: 0.4818 (mp0) REVERT: N 48 LYS cc_start: 0.6870 (mmtp) cc_final: 0.6357 (mmtm) REVERT: N 50 MET cc_start: 0.6240 (mtm) cc_final: 0.5792 (mmm) REVERT: N 57 GLU cc_start: 0.7141 (mm-30) cc_final: 0.6526 (mp0) REVERT: N 62 ILE cc_start: 0.6847 (pt) cc_final: 0.6488 (mt) REVERT: N 63 GLU cc_start: 0.6860 (pt0) cc_final: 0.5915 (mt-10) REVERT: N 156 ASP cc_start: 0.6806 (m-30) cc_final: 0.6595 (m-30) REVERT: N 182 GLU cc_start: 0.6651 (tm-30) cc_final: 0.5880 (tp30) REVERT: N 197 PHE cc_start: 0.6493 (OUTLIER) cc_final: 0.5900 (p90) REVERT: N 221 ARG cc_start: 0.5503 (ttm110) cc_final: 0.5185 (ttp-110) REVERT: N 273 MET cc_start: 0.7153 (mtp) cc_final: 0.6884 (mtp) REVERT: N 399 ARG cc_start: 0.6002 (mtt90) cc_final: 0.5286 (mtm-85) REVERT: N 417 GLU cc_start: 0.5436 (mt-10) cc_final: 0.4018 (mm-30) REVERT: N 420 GLU cc_start: 0.5790 (OUTLIER) cc_final: 0.5086 (tp30) REVERT: N 424 ASP cc_start: 0.6793 (OUTLIER) cc_final: 0.6545 (t70) REVERT: S 7 ASP cc_start: 0.5774 (m-30) cc_final: 0.5243 (m-30) REVERT: S 10 ARG cc_start: 0.5826 (ttp-110) cc_final: 0.5482 (ttm110) REVERT: S 42 GLU cc_start: 0.5149 (mp0) cc_final: 0.4513 (mp0) REVERT: S 48 LYS cc_start: 0.6515 (mmtp) cc_final: 0.5963 (mmtm) REVERT: S 57 GLU cc_start: 0.7277 (mm-30) cc_final: 0.6699 (mp0) REVERT: S 62 ILE cc_start: 0.6764 (pt) cc_final: 0.6311 (mm) REVERT: S 63 GLU cc_start: 0.6630 (pt0) cc_final: 0.5625 (mt-10) REVERT: S 67 MET cc_start: 0.7687 (OUTLIER) cc_final: 0.5694 (mmt) REVERT: S 118 GLU cc_start: 0.6369 (OUTLIER) cc_final: 0.6127 (tt0) REVERT: S 167 ARG cc_start: 0.6412 (ttp-110) cc_final: 0.6179 (ttm170) REVERT: S 221 ARG cc_start: 0.5762 (ttm110) cc_final: 0.5416 (ttm-80) REVERT: S 222 GLN cc_start: 0.6459 (mt0) cc_final: 0.6199 (mt0) REVERT: S 258 ASP cc_start: 0.6448 (t0) cc_final: 0.6011 (t0) REVERT: S 392 GLU cc_start: 0.5518 (mt-10) cc_final: 0.5291 (tt0) REVERT: S 399 ARG cc_start: 0.5937 (mtt90) cc_final: 0.5351 (mtm180) REVERT: S 405 ASP cc_start: 0.6009 (m-30) cc_final: 0.5686 (m-30) REVERT: S 417 GLU cc_start: 0.5258 (mt-10) cc_final: 0.3875 (mm-30) REVERT: S 420 GLU cc_start: 0.6000 (OUTLIER) cc_final: 0.5224 (tp30) REVERT: S 424 ASP cc_start: 0.6795 (OUTLIER) cc_final: 0.6388 (t70) REVERT: T 7 ASP cc_start: 0.5592 (m-30) cc_final: 0.5289 (m-30) REVERT: T 48 LYS cc_start: 0.6649 (mmtp) cc_final: 0.6050 (mmtp) REVERT: T 50 MET cc_start: 0.6410 (OUTLIER) cc_final: 0.6042 (mmm) REVERT: T 62 ILE cc_start: 0.6793 (pt) cc_final: 0.6570 (mt) REVERT: T 63 GLU cc_start: 0.6488 (pt0) cc_final: 0.5818 (mt-10) REVERT: T 72 ASP cc_start: 0.6248 (t0) cc_final: 0.5638 (t0) REVERT: T 96 LYS cc_start: 0.6103 (OUTLIER) cc_final: 0.5701 (mttp) REVERT: T 116 GLU cc_start: 0.6467 (OUTLIER) cc_final: 0.6234 (pt0) REVERT: T 175 GLU cc_start: 0.6671 (OUTLIER) cc_final: 0.6343 (mt-10) REVERT: T 180 GLU cc_start: 0.6564 (mt-10) cc_final: 0.6227 (mt-10) REVERT: T 182 GLU cc_start: 0.6642 (OUTLIER) cc_final: 0.5994 (tp30) REVERT: T 221 ARG cc_start: 0.5658 (ttm110) cc_final: 0.5356 (ttp-110) REVERT: T 258 ASP cc_start: 0.6692 (t70) cc_final: 0.6100 (t0) REVERT: T 366 ILE cc_start: 0.6499 (pt) cc_final: 0.6072 (mm) REVERT: T 370 ILE cc_start: 0.4812 (OUTLIER) cc_final: 0.4581 (mp) REVERT: T 399 ARG cc_start: 0.5971 (mtt90) cc_final: 0.5434 (mtm180) REVERT: T 417 GLU cc_start: 0.5225 (mt-10) cc_final: 0.3903 (mm-30) REVERT: T 420 GLU cc_start: 0.5742 (mt-10) cc_final: 0.4967 (tm-30) REVERT: T 424 ASP cc_start: 0.6671 (OUTLIER) cc_final: 0.6226 (t0) REVERT: U 7 ASP cc_start: 0.5830 (m-30) cc_final: 0.5345 (m-30) REVERT: U 10 ARG cc_start: 0.5848 (ttp-110) cc_final: 0.5438 (ttp80) REVERT: U 26 ASP cc_start: 0.6165 (p0) cc_final: 0.5924 (p0) REVERT: U 42 GLU cc_start: 0.4981 (mp0) cc_final: 0.4429 (mp0) REVERT: U 48 LYS cc_start: 0.6536 (mmtp) cc_final: 0.6023 (mmtp) REVERT: U 50 MET cc_start: 0.6524 (OUTLIER) cc_final: 0.5727 (mmm) REVERT: U 62 ILE cc_start: 0.6929 (pt) cc_final: 0.6587 (mt) REVERT: U 63 GLU cc_start: 0.6543 (pt0) cc_final: 0.5704 (mt-10) REVERT: U 72 ASP cc_start: 0.5883 (t0) cc_final: 0.5365 (t0) REVERT: U 98 ASP cc_start: 0.6830 (OUTLIER) cc_final: 0.6549 (p0) REVERT: U 116 GLU cc_start: 0.6218 (pt0) cc_final: 0.5946 (pt0) REVERT: U 118 GLU cc_start: 0.6280 (OUTLIER) cc_final: 0.5891 (tt0) REVERT: U 143 ASP cc_start: 0.6072 (m-30) cc_final: 0.5784 (m-30) REVERT: U 167 ARG cc_start: 0.6813 (ttp-170) cc_final: 0.6567 (mtm-85) REVERT: U 221 ARG cc_start: 0.5696 (ttm110) cc_final: 0.5436 (ttp-110) REVERT: U 373 MET cc_start: 0.6578 (OUTLIER) cc_final: 0.6194 (ptm) REVERT: U 399 ARG cc_start: 0.5924 (mtt90) cc_final: 0.5362 (mtm-85) REVERT: U 417 GLU cc_start: 0.5335 (mt-10) cc_final: 0.4078 (mm-30) REVERT: U 420 GLU cc_start: 0.6270 (OUTLIER) cc_final: 0.5485 (tp30) REVERT: U 425 MET cc_start: 0.6373 (mmm) cc_final: 0.6072 (mmp) REVERT: V 7 ASP cc_start: 0.5766 (m-30) cc_final: 0.5336 (m-30) REVERT: V 10 ARG cc_start: 0.5732 (ttp-110) cc_final: 0.5269 (ttp80) REVERT: V 15 GLU cc_start: 0.5929 (mm-30) cc_final: 0.5339 (mt-10) REVERT: V 42 GLU cc_start: 0.5293 (mp0) cc_final: 0.4686 (mp0) REVERT: V 48 LYS cc_start: 0.6542 (mmtp) cc_final: 0.6109 (mmtm) REVERT: V 50 MET cc_start: 0.6410 (OUTLIER) cc_final: 0.5819 (mmm) REVERT: V 62 ILE cc_start: 0.6805 (tp) cc_final: 0.6477 (mm) REVERT: V 63 GLU cc_start: 0.6508 (pt0) cc_final: 0.6045 (mt-10) REVERT: V 67 MET cc_start: 0.7471 (OUTLIER) cc_final: 0.6070 (mtt) REVERT: V 72 ASP cc_start: 0.5992 (t0) cc_final: 0.5544 (t70) REVERT: V 221 ARG cc_start: 0.5558 (ttm110) cc_final: 0.5320 (ttp-110) REVERT: V 222 GLN cc_start: 0.6500 (OUTLIER) cc_final: 0.6236 (mt0) REVERT: V 258 ASP cc_start: 0.6522 (t0) cc_final: 0.6132 (t0) REVERT: V 358 ARG cc_start: 0.6486 (mtm110) cc_final: 0.6227 (mtp85) REVERT: V 366 ILE cc_start: 0.6653 (pt) cc_final: 0.6192 (mm) REVERT: V 370 ILE cc_start: 0.5041 (OUTLIER) cc_final: 0.4833 (mp) REVERT: V 392 GLU cc_start: 0.5803 (mt-10) cc_final: 0.5511 (tt0) REVERT: V 399 ARG cc_start: 0.5778 (mtt90) cc_final: 0.5168 (mtm180) REVERT: V 417 GLU cc_start: 0.4909 (mt-10) cc_final: 0.3601 (mm-30) REVERT: V 420 GLU cc_start: 0.5709 (OUTLIER) cc_final: 0.4617 (tm-30) REVERT: Y 7 ASP cc_start: 0.5741 (m-30) cc_final: 0.5314 (m-30) REVERT: Y 10 ARG cc_start: 0.5743 (ttp-110) cc_final: 0.5279 (ttp80) REVERT: Y 15 GLU cc_start: 0.5975 (mm-30) cc_final: 0.5374 (mt-10) REVERT: Y 42 GLU cc_start: 0.5297 (mp0) cc_final: 0.4728 (mp0) REVERT: Y 48 LYS cc_start: 0.6466 (mmtp) cc_final: 0.6059 (mmtm) REVERT: Y 50 MET cc_start: 0.6403 (OUTLIER) cc_final: 0.5918 (mmm) REVERT: Y 62 ILE cc_start: 0.6615 (tp) cc_final: 0.6288 (mm) REVERT: Y 67 MET cc_start: 0.7540 (OUTLIER) cc_final: 0.6326 (mtt) REVERT: Y 72 ASP cc_start: 0.5993 (t0) cc_final: 0.5540 (t70) REVERT: Y 182 GLU cc_start: 0.6016 (tt0) cc_final: 0.5365 (tp30) REVERT: Y 221 ARG cc_start: 0.5579 (ttm110) cc_final: 0.5278 (ttp-110) REVERT: Y 222 GLN cc_start: 0.6496 (OUTLIER) cc_final: 0.6232 (mt0) REVERT: Y 258 ASP cc_start: 0.6556 (t70) cc_final: 0.6151 (t0) REVERT: Y 358 ARG cc_start: 0.6512 (mtm110) cc_final: 0.6257 (mtp85) REVERT: Y 366 ILE cc_start: 0.6626 (pt) cc_final: 0.6186 (mm) REVERT: Y 370 ILE cc_start: 0.5058 (OUTLIER) cc_final: 0.4846 (mp) REVERT: Y 399 ARG cc_start: 0.5783 (mtt90) cc_final: 0.5191 (mtm180) REVERT: Y 417 GLU cc_start: 0.4856 (mt-10) cc_final: 0.3572 (mm-30) REVERT: Y 420 GLU cc_start: 0.5669 (OUTLIER) cc_final: 0.4626 (tm-30) REVERT: Z 7 ASP cc_start: 0.5603 (m-30) cc_final: 0.5289 (m-30) REVERT: Z 35 GLU cc_start: 0.7041 (tp30) cc_final: 0.6804 (tp30) REVERT: Z 48 LYS cc_start: 0.6729 (mmtp) cc_final: 0.6142 (mmtp) REVERT: Z 50 MET cc_start: 0.6190 (OUTLIER) cc_final: 0.5742 (OUTLIER) REVERT: Z 62 ILE cc_start: 0.6776 (pt) cc_final: 0.6486 (mt) REVERT: Z 63 GLU cc_start: 0.6502 (pt0) cc_final: 0.5832 (mt-10) REVERT: Z 72 ASP cc_start: 0.6235 (t0) cc_final: 0.5624 (t0) REVERT: Z 96 LYS cc_start: 0.6067 (OUTLIER) cc_final: 0.5653 (mttp) REVERT: Z 123 THR cc_start: 0.7081 (OUTLIER) cc_final: 0.6874 (p) REVERT: Z 180 GLU cc_start: 0.6555 (mt-10) cc_final: 0.6215 (mt-10) REVERT: Z 182 GLU cc_start: 0.6660 (OUTLIER) cc_final: 0.6009 (tp30) REVERT: Z 221 ARG cc_start: 0.5545 (ttm110) cc_final: 0.5212 (ttp-110) REVERT: Z 258 ASP cc_start: 0.6695 (t70) cc_final: 0.6096 (t0) REVERT: Z 366 ILE cc_start: 0.6447 (pt) cc_final: 0.6047 (mm) REVERT: Z 370 ILE cc_start: 0.4961 (OUTLIER) cc_final: 0.4737 (mp) REVERT: Z 399 ARG cc_start: 0.6035 (mtt90) cc_final: 0.5508 (mtm180) REVERT: Z 417 GLU cc_start: 0.5235 (mt-10) cc_final: 0.3916 (mm-30) REVERT: Z 420 GLU cc_start: 0.5771 (mt-10) cc_final: 0.4924 (tm-30) REVERT: Z 424 ASP cc_start: 0.6680 (OUTLIER) cc_final: 0.6246 (t0) REVERT: b 7 ASP cc_start: 0.5984 (m-30) cc_final: 0.5535 (m-30) REVERT: b 26 ASP cc_start: 0.6177 (p0) cc_final: 0.5939 (p0) REVERT: b 35 GLU cc_start: 0.6922 (OUTLIER) cc_final: 0.5704 (tp30) REVERT: b 42 GLU cc_start: 0.4976 (mp0) cc_final: 0.4430 (mp0) REVERT: b 48 LYS cc_start: 0.6533 (mmtp) cc_final: 0.6019 (mmtp) REVERT: b 50 MET cc_start: 0.6417 (OUTLIER) cc_final: 0.5629 (mmm) REVERT: b 57 GLU cc_start: 0.7221 (OUTLIER) cc_final: 0.6976 (mp0) REVERT: b 62 ILE cc_start: 0.6613 (pt) cc_final: 0.6151 (mm) REVERT: b 63 GLU cc_start: 0.6681 (pt0) cc_final: 0.5706 (mt-10) REVERT: b 72 ASP cc_start: 0.5887 (t0) cc_final: 0.5369 (t0) REVERT: b 96 LYS cc_start: 0.6332 (mttm) cc_final: 0.6096 (mttm) REVERT: b 98 ASP cc_start: 0.6822 (OUTLIER) cc_final: 0.6521 (p0) REVERT: b 116 GLU cc_start: 0.6171 (pt0) cc_final: 0.5930 (pt0) REVERT: b 118 GLU cc_start: 0.6269 (OUTLIER) cc_final: 0.5881 (tt0) REVERT: b 143 ASP cc_start: 0.6052 (m-30) cc_final: 0.5763 (m-30) REVERT: b 221 ARG cc_start: 0.5659 (ttm110) cc_final: 0.5418 (ttp-110) REVERT: b 358 ARG cc_start: 0.6289 (mtm110) cc_final: 0.6084 (mtp85) REVERT: b 373 MET cc_start: 0.6218 (ptp) cc_final: 0.5899 (ptm) REVERT: b 399 ARG cc_start: 0.5910 (mtt90) cc_final: 0.5347 (mtm-85) REVERT: b 409 ASP cc_start: 0.6696 (m-30) cc_final: 0.6450 (m-30) REVERT: b 417 GLU cc_start: 0.5368 (mt-10) cc_final: 0.4100 (mm-30) REVERT: b 420 GLU cc_start: 0.6105 (OUTLIER) cc_final: 0.5389 (tp30) REVERT: b 425 MET cc_start: 0.6377 (mmm) cc_final: 0.6081 (mmp) outliers start: 199 outliers final: 94 residues processed: 970 average time/residue: 1.5634 time to fit residues: 1837.1491 Evaluate side-chains 1025 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 856 time to evaluate : 4.338 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 28 LEU Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 98 ASP Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 334 ASN Chi-restraints excluded: chain B residue 370 ILE Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 28 LEU Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 54 SER Chi-restraints excluded: chain D residue 115 LYS Chi-restraints excluded: chain D residue 166 CYS Chi-restraints excluded: chain D residue 168 ARG Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain D residue 222 GLN Chi-restraints excluded: chain D residue 263 LEU Chi-restraints excluded: chain D residue 359 GLN Chi-restraints excluded: chain D residue 398 ILE Chi-restraints excluded: chain D residue 420 GLU Chi-restraints excluded: chain F residue 28 LEU Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 54 SER Chi-restraints excluded: chain F residue 118 GLU Chi-restraints excluded: chain F residue 166 CYS Chi-restraints excluded: chain F residue 168 ARG Chi-restraints excluded: chain F residue 182 GLU Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 359 GLN Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain F residue 424 ASP Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 35 GLU Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 98 ASP Chi-restraints excluded: chain J residue 175 GLU Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 334 ASN Chi-restraints excluded: chain J residue 359 GLN Chi-restraints excluded: chain J residue 370 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 50 MET Chi-restraints excluded: chain K residue 54 SER Chi-restraints excluded: chain K residue 67 MET Chi-restraints excluded: chain K residue 77 VAL Chi-restraints excluded: chain K residue 118 GLU Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 222 GLN Chi-restraints excluded: chain K residue 370 ILE 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 28 LEU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 50 MET Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 115 LYS Chi-restraints excluded: chain L residue 197 PHE Chi-restraints excluded: chain L residue 222 GLN Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 359 GLN Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 409 ASP Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain N residue 28 LEU Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain N residue 118 GLU Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain N residue 370 ILE Chi-restraints excluded: chain N residue 403 ILE Chi-restraints excluded: chain N residue 420 GLU Chi-restraints excluded: chain N residue 424 ASP Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 54 SER Chi-restraints excluded: chain S residue 67 MET Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 118 GLU Chi-restraints excluded: chain S residue 197 PHE 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 S residue 424 ASP Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 50 MET Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 96 LYS Chi-restraints excluded: chain T residue 116 GLU Chi-restraints excluded: chain T residue 175 GLU Chi-restraints excluded: chain T residue 182 GLU Chi-restraints excluded: chain T residue 370 ILE Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 424 ASP Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 50 MET Chi-restraints excluded: chain U residue 54 SER Chi-restraints excluded: chain U residue 98 ASP Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain U residue 118 GLU Chi-restraints excluded: chain U residue 182 GLU Chi-restraints excluded: chain U residue 263 LEU Chi-restraints excluded: chain U residue 370 ILE Chi-restraints excluded: chain U residue 373 MET Chi-restraints excluded: chain U residue 398 ILE Chi-restraints excluded: chain U residue 403 ILE Chi-restraints excluded: chain U residue 420 GLU Chi-restraints excluded: chain U residue 424 ASP Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 50 MET Chi-restraints excluded: chain V residue 67 MET Chi-restraints excluded: chain V residue 98 ASP Chi-restraints excluded: chain V residue 115 LYS Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 222 GLN Chi-restraints excluded: chain V residue 334 ASN Chi-restraints excluded: chain V residue 370 ILE Chi-restraints excluded: chain V residue 373 MET Chi-restraints excluded: chain V residue 398 ILE Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 424 ASP Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 50 MET Chi-restraints excluded: chain Y residue 67 MET Chi-restraints excluded: chain Y residue 98 ASP Chi-restraints excluded: chain Y residue 115 LYS Chi-restraints excluded: chain Y residue 222 GLN Chi-restraints excluded: chain Y residue 334 ASN Chi-restraints excluded: chain Y residue 370 ILE Chi-restraints excluded: chain Y residue 373 MET Chi-restraints excluded: chain Y residue 398 ILE Chi-restraints excluded: chain Y residue 403 ILE Chi-restraints excluded: chain Y residue 420 GLU Chi-restraints excluded: chain Y residue 424 ASP Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 50 MET Chi-restraints excluded: chain Z residue 54 SER Chi-restraints excluded: chain Z residue 77 VAL Chi-restraints excluded: chain Z residue 96 LYS Chi-restraints excluded: chain Z residue 123 THR Chi-restraints excluded: chain Z residue 182 GLU Chi-restraints excluded: chain Z residue 370 ILE Chi-restraints excluded: chain Z residue 398 ILE Chi-restraints excluded: chain Z residue 403 ILE Chi-restraints excluded: chain Z residue 424 ASP Chi-restraints excluded: chain b residue 35 GLU Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain b residue 50 MET Chi-restraints excluded: chain b residue 54 SER Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 98 ASP Chi-restraints excluded: chain b residue 115 LYS Chi-restraints excluded: chain b residue 118 GLU Chi-restraints excluded: chain b residue 182 GLU Chi-restraints excluded: chain b residue 197 PHE Chi-restraints excluded: chain b residue 263 LEU Chi-restraints excluded: chain b residue 398 ILE Chi-restraints excluded: chain b residue 420 GLU Chi-restraints excluded: chain b residue 424 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 630 random chunks: chunk 371 optimal weight: 0.0870 chunk 598 optimal weight: 9.9990 chunk 365 optimal weight: 6.9990 chunk 283 optimal weight: 0.8980 chunk 415 optimal weight: 10.0000 chunk 627 optimal weight: 2.9990 chunk 577 optimal weight: 3.9990 chunk 499 optimal weight: 1.9990 chunk 51 optimal weight: 3.9990 chunk 386 optimal weight: 3.9990 chunk 306 optimal weight: 0.4980 overall best weight: 1.2962 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN ** B 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 33 ASN ** J 334 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 185 HIS ** L 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 185 HIS T 267 GLN ** U 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 33 ASN Y 149 ASN Z 149 ASN Z 267 GLN b 33 ASN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.6507 moved from start: 0.2420 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.024 50596 Z= 0.149 Angle : 0.439 5.280 68656 Z= 0.235 Chirality : 0.040 0.140 7518 Planarity : 0.003 0.042 8988 Dihedral : 4.995 55.695 6988 Min Nonbonded Distance : 1.901 Molprobity Statistics. All-atom Clashscore : 16.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.11 % Favored : 94.89 % Rotamer: Outliers : 3.62 % Allowed : 16.82 % Favored : 79.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.69 (0.11), residues: 6258 helix: 1.54 (0.11), residues: 2534 sheet: -0.28 (0.16), residues: 1022 loop : -0.19 (0.12), residues: 2702 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.001 TRP V 423 HIS 0.003 0.001 HIS Y 226 PHE 0.013 0.001 PHE S 197 TYR 0.022 0.001 TYR U 294 ARG 0.004 0.000 ARG Z 168 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 12516 Ramachandran restraints generated. 6258 Oldfield, 0 Emsley, 6258 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1049 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 865 time to evaluate : 4.361 Fit side-chains REVERT: B 7 ASP cc_start: 0.5710 (m-30) cc_final: 0.5403 (m-30) REVERT: B 35 GLU cc_start: 0.6844 (OUTLIER) cc_final: 0.5758 (tp30) REVERT: B 42 GLU cc_start: 0.5370 (mp0) cc_final: 0.4737 (mp0) REVERT: B 48 LYS cc_start: 0.6634 (mmtp) cc_final: 0.6214 (mmtm) REVERT: B 50 MET cc_start: 0.6397 (OUTLIER) cc_final: 0.5725 (mmm) REVERT: B 72 ASP cc_start: 0.5979 (t0) cc_final: 0.5410 (t0) REVERT: B 221 ARG cc_start: 0.5737 (ttm110) cc_final: 0.5390 (ttp-110) REVERT: B 399 ARG cc_start: 0.5624 (mtt90) cc_final: 0.5037 (mtm-85) REVERT: B 409 ASP cc_start: 0.6819 (m-30) cc_final: 0.6614 (m-30) REVERT: B 417 GLU cc_start: 0.5409 (mt-10) cc_final: 0.4108 (mm-30) REVERT: B 420 GLU cc_start: 0.5678 (OUTLIER) cc_final: 0.5183 (mm-30) REVERT: B 425 MET cc_start: 0.6420 (mmt) cc_final: 0.5832 (mmp) REVERT: D 7 ASP cc_start: 0.5736 (m-30) cc_final: 0.5194 (m-30) REVERT: D 10 ARG cc_start: 0.6061 (ttp-110) cc_final: 0.5545 (ttm110) REVERT: D 15 GLU cc_start: 0.6216 (OUTLIER) cc_final: 0.5744 (mm-30) REVERT: D 48 LYS cc_start: 0.6508 (mmtp) cc_final: 0.6043 (mmtm) REVERT: D 50 MET cc_start: 0.6437 (OUTLIER) cc_final: 0.6047 (mmm) REVERT: D 57 GLU cc_start: 0.7134 (mm-30) cc_final: 0.6683 (mp0) REVERT: D 62 ILE cc_start: 0.6755 (tp) cc_final: 0.6525 (mt) REVERT: D 72 ASP cc_start: 0.6260 (t0) cc_final: 0.5820 (t0) REVERT: D 143 ASP cc_start: 0.6320 (m-30) cc_final: 0.5584 (m-30) REVERT: D 168 ARG cc_start: 0.6005 (OUTLIER) cc_final: 0.5792 (mtm-85) REVERT: D 197 PHE cc_start: 0.6550 (OUTLIER) cc_final: 0.6133 (m-80) REVERT: D 222 GLN cc_start: 0.6427 (OUTLIER) cc_final: 0.6098 (mt0) REVERT: D 263 LEU cc_start: 0.6509 (OUTLIER) cc_final: 0.6142 (mp) REVERT: D 359 GLN cc_start: 0.6643 (OUTLIER) cc_final: 0.6422 (mt0) REVERT: D 373 MET cc_start: 0.6456 (ptm) cc_final: 0.5944 (ptp) REVERT: D 399 ARG cc_start: 0.5751 (mtt90) cc_final: 0.5076 (mtm-85) REVERT: D 409 ASP cc_start: 0.6692 (m-30) cc_final: 0.6453 (m-30) REVERT: D 417 GLU cc_start: 0.5359 (mt-10) cc_final: 0.4029 (mm-30) REVERT: D 420 GLU cc_start: 0.6161 (OUTLIER) cc_final: 0.5899 (mm-30) REVERT: D 425 MET cc_start: 0.6587 (mmm) cc_final: 0.6313 (mmp) REVERT: F 7 ASP cc_start: 0.5823 (m-30) cc_final: 0.5560 (m-30) REVERT: F 28 LEU cc_start: 0.6910 (OUTLIER) cc_final: 0.6583 (mp) REVERT: F 42 GLU cc_start: 0.5339 (mp0) cc_final: 0.4684 (mp0) REVERT: F 48 LYS cc_start: 0.6871 (mmtp) cc_final: 0.6368 (mmtm) REVERT: F 50 MET cc_start: 0.6205 (mtm) cc_final: 0.5777 (mmm) REVERT: F 57 GLU cc_start: 0.7139 (mm-30) cc_final: 0.6527 (mp0) REVERT: F 62 ILE cc_start: 0.6606 (pt) cc_final: 0.6341 (mm) REVERT: F 63 GLU cc_start: 0.6722 (pt0) cc_final: 0.5805 (mt-10) REVERT: F 72 ASP cc_start: 0.6308 (t0) cc_final: 0.5800 (t70) REVERT: F 168 ARG cc_start: 0.5993 (OUTLIER) cc_final: 0.5675 (mtm-85) REVERT: F 175 GLU cc_start: 0.6735 (OUTLIER) cc_final: 0.6520 (mt-10) REVERT: F 180 GLU cc_start: 0.6810 (mt-10) cc_final: 0.6542 (mt-10) REVERT: F 197 PHE cc_start: 0.6538 (OUTLIER) cc_final: 0.6056 (p90) REVERT: F 221 ARG cc_start: 0.5514 (ttm110) cc_final: 0.5032 (ttm-80) REVERT: F 273 MET cc_start: 0.7182 (mtp) cc_final: 0.6907 (mtp) REVERT: F 359 GLN cc_start: 0.6713 (OUTLIER) cc_final: 0.6491 (mt0) REVERT: F 399 ARG cc_start: 0.6020 (mtt90) cc_final: 0.5316 (mtm-85) REVERT: F 409 ASP cc_start: 0.6661 (m-30) cc_final: 0.6427 (m-30) REVERT: F 417 GLU cc_start: 0.5459 (mt-10) cc_final: 0.4043 (mm-30) REVERT: F 420 GLU cc_start: 0.5786 (OUTLIER) cc_final: 0.5085 (tp30) REVERT: F 424 ASP cc_start: 0.6802 (OUTLIER) cc_final: 0.6552 (t70) REVERT: J 7 ASP cc_start: 0.5705 (m-30) cc_final: 0.5400 (m-30) REVERT: J 35 GLU cc_start: 0.6841 (OUTLIER) cc_final: 0.5760 (tp30) REVERT: J 42 GLU cc_start: 0.5349 (mp0) cc_final: 0.4718 (mp0) REVERT: J 50 MET cc_start: 0.6389 (OUTLIER) cc_final: 0.5716 (mmm) REVERT: J 62 ILE cc_start: 0.6734 (pt) cc_final: 0.6534 (mt) REVERT: J 72 ASP cc_start: 0.6012 (t0) cc_final: 0.5437 (t0) REVERT: J 168 ARG cc_start: 0.6249 (mtm110) cc_final: 0.5697 (mtm-85) REVERT: J 175 GLU cc_start: 0.6527 (OUTLIER) cc_final: 0.6057 (mt-10) REVERT: J 182 GLU cc_start: 0.6440 (mm-30) cc_final: 0.5733 (tp30) REVERT: J 197 PHE cc_start: 0.6053 (OUTLIER) cc_final: 0.5373 (p90) REVERT: J 198 LYS cc_start: 0.6601 (mtpp) cc_final: 0.5898 (mtpt) REVERT: J 221 ARG cc_start: 0.5726 (ttm110) cc_final: 0.5380 (ttp-110) REVERT: J 317 MET cc_start: 0.7469 (OUTLIER) cc_final: 0.7231 (tpt) REVERT: J 359 GLN cc_start: 0.6749 (OUTLIER) cc_final: 0.6376 (mt0) REVERT: J 399 ARG cc_start: 0.5669 (mtt90) cc_final: 0.5002 (mtm-85) REVERT: J 405 ASP cc_start: 0.6395 (m-30) cc_final: 0.6087 (m-30) REVERT: J 409 ASP cc_start: 0.6824 (m-30) cc_final: 0.6622 (m-30) REVERT: J 417 GLU cc_start: 0.5421 (mt-10) cc_final: 0.4121 (mm-30) REVERT: J 420 GLU cc_start: 0.5713 (OUTLIER) cc_final: 0.5217 (mm-30) REVERT: J 425 MET cc_start: 0.6427 (mmt) cc_final: 0.5837 (mmp) REVERT: K 7 ASP cc_start: 0.5816 (m-30) cc_final: 0.5337 (m-30) REVERT: K 42 GLU cc_start: 0.5154 (mp0) cc_final: 0.4519 (mp0) REVERT: K 48 LYS cc_start: 0.6475 (mmtp) cc_final: 0.5978 (mmtm) REVERT: K 50 MET cc_start: 0.6489 (OUTLIER) cc_final: 0.6143 (mmm) REVERT: K 57 GLU cc_start: 0.7244 (mm-30) cc_final: 0.6672 (mp0) REVERT: K 62 ILE cc_start: 0.6806 (pt) cc_final: 0.6280 (mm) REVERT: K 63 GLU cc_start: 0.6722 (pt0) cc_final: 0.5543 (mt-10) REVERT: K 118 GLU cc_start: 0.6374 (OUTLIER) cc_final: 0.6132 (tt0) REVERT: K 221 ARG cc_start: 0.5769 (ttm110) cc_final: 0.5538 (ttp-110) REVERT: K 222 GLN cc_start: 0.6478 (OUTLIER) cc_final: 0.6188 (mt0) REVERT: K 258 ASP cc_start: 0.6464 (t0) cc_final: 0.6071 (t0) REVERT: K 392 GLU cc_start: 0.5537 (mt-10) cc_final: 0.5288 (tt0) REVERT: K 399 ARG cc_start: 0.5959 (mtt90) cc_final: 0.5374 (mtm180) REVERT: K 405 ASP cc_start: 0.5962 (m-30) cc_final: 0.5680 (m-30) REVERT: K 417 GLU cc_start: 0.5242 (mt-10) cc_final: 0.3854 (mm-30) REVERT: K 420 GLU cc_start: 0.5966 (OUTLIER) cc_final: 0.5203 (tp30) REVERT: K 425 MET cc_start: 0.6393 (mmm) cc_final: 0.6119 (mmp) REVERT: L 7 ASP cc_start: 0.5728 (m-30) cc_final: 0.5283 (m-30) REVERT: L 10 ARG cc_start: 0.6017 (ttp-110) cc_final: 0.5455 (ttm110) REVERT: L 15 GLU cc_start: 0.5808 (mm-30) cc_final: 0.5395 (mm-30) REVERT: L 48 LYS cc_start: 0.6511 (mmtp) cc_final: 0.6053 (mmtm) REVERT: L 50 MET cc_start: 0.6413 (OUTLIER) cc_final: 0.5999 (mmm) REVERT: L 57 GLU cc_start: 0.7136 (mm-30) cc_final: 0.6706 (mp0) REVERT: L 62 ILE cc_start: 0.6726 (tp) cc_final: 0.6461 (mt) REVERT: L 72 ASP cc_start: 0.6260 (t0) cc_final: 0.5823 (t0) REVERT: L 143 ASP cc_start: 0.6310 (m-30) cc_final: 0.5620 (m-30) REVERT: L 197 PHE cc_start: 0.6547 (OUTLIER) cc_final: 0.6133 (m-80) REVERT: L 222 GLN cc_start: 0.6359 (OUTLIER) cc_final: 0.6046 (mt0) REVERT: L 263 LEU cc_start: 0.6523 (OUTLIER) cc_final: 0.5787 (tt) REVERT: L 359 GLN cc_start: 0.6548 (OUTLIER) cc_final: 0.6312 (mt0) REVERT: L 399 ARG cc_start: 0.5996 (mtt90) cc_final: 0.5168 (mtm-85) REVERT: L 403 ILE cc_start: 0.5999 (OUTLIER) cc_final: 0.5722 (pp) REVERT: L 417 GLU cc_start: 0.5337 (mt-10) cc_final: 0.4008 (mm-30) REVERT: L 420 GLU cc_start: 0.6154 (OUTLIER) cc_final: 0.5924 (mm-30) REVERT: L 425 MET cc_start: 0.6500 (mmm) cc_final: 0.6269 (mmp) REVERT: N 7 ASP cc_start: 0.5766 (m-30) cc_final: 0.5519 (m-30) REVERT: N 28 LEU cc_start: 0.6897 (OUTLIER) cc_final: 0.6571 (mp) REVERT: N 42 GLU cc_start: 0.5317 (mp0) cc_final: 0.4664 (mp0) REVERT: N 48 LYS cc_start: 0.6862 (mmtp) cc_final: 0.6358 (mmtm) REVERT: N 50 MET cc_start: 0.6219 (mtm) cc_final: 0.5792 (mmm) REVERT: N 57 GLU cc_start: 0.7126 (mm-30) cc_final: 0.6507 (mp0) REVERT: N 62 ILE cc_start: 0.6851 (pt) cc_final: 0.6537 (mt) REVERT: N 63 GLU cc_start: 0.6822 (pt0) cc_final: 0.5867 (mt-10) REVERT: N 72 ASP cc_start: 0.6283 (t0) cc_final: 0.5741 (t70) REVERT: N 156 ASP cc_start: 0.6804 (m-30) cc_final: 0.6594 (m-30) REVERT: N 182 GLU cc_start: 0.6649 (tm-30) cc_final: 0.5886 (tp30) REVERT: N 197 PHE cc_start: 0.6557 (OUTLIER) cc_final: 0.6132 (p90) REVERT: N 221 ARG cc_start: 0.5526 (ttm110) cc_final: 0.5046 (ttm-80) REVERT: N 273 MET cc_start: 0.7152 (mtp) cc_final: 0.6879 (mtp) REVERT: N 399 ARG cc_start: 0.6002 (mtt90) cc_final: 0.5288 (mtm-85) REVERT: N 409 ASP cc_start: 0.6650 (m-30) cc_final: 0.6418 (m-30) REVERT: N 417 GLU cc_start: 0.5455 (mt-10) cc_final: 0.4041 (mm-30) REVERT: N 420 GLU cc_start: 0.5791 (OUTLIER) cc_final: 0.5087 (tp30) REVERT: N 424 ASP cc_start: 0.6793 (OUTLIER) cc_final: 0.6544 (t70) REVERT: S 7 ASP cc_start: 0.5768 (m-30) cc_final: 0.5309 (m-30) REVERT: S 42 GLU cc_start: 0.5153 (mp0) cc_final: 0.4512 (mp0) REVERT: S 48 LYS cc_start: 0.6485 (mmtp) cc_final: 0.5943 (mmtm) REVERT: S 57 GLU cc_start: 0.7279 (mm-30) cc_final: 0.6707 (mp0) REVERT: S 62 ILE cc_start: 0.6772 (pt) cc_final: 0.6322 (mm) REVERT: S 63 GLU cc_start: 0.6611 (pt0) cc_final: 0.5667 (mt-10) REVERT: S 118 GLU cc_start: 0.6381 (OUTLIER) cc_final: 0.6142 (tt0) REVERT: S 167 ARG cc_start: 0.6414 (ttp-110) cc_final: 0.6176 (ttm170) REVERT: S 221 ARG cc_start: 0.5768 (ttm110) cc_final: 0.5518 (ttp-110) REVERT: S 222 GLN cc_start: 0.6493 (mt0) cc_final: 0.6240 (mt0) REVERT: S 258 ASP cc_start: 0.6461 (t0) cc_final: 0.6014 (t0) REVERT: S 392 GLU cc_start: 0.5520 (mt-10) cc_final: 0.5272 (tt0) REVERT: S 399 ARG cc_start: 0.5937 (mtt90) cc_final: 0.5349 (mtm180) REVERT: S 405 ASP cc_start: 0.5960 (m-30) cc_final: 0.5678 (m-30) REVERT: S 417 GLU cc_start: 0.5260 (mt-10) cc_final: 0.3859 (mm-30) REVERT: S 420 GLU cc_start: 0.5991 (OUTLIER) cc_final: 0.5212 (tp30) REVERT: S 424 ASP cc_start: 0.6781 (OUTLIER) cc_final: 0.6368 (t70) REVERT: T 7 ASP cc_start: 0.5530 (m-30) cc_final: 0.5220 (m-30) REVERT: T 48 LYS cc_start: 0.6651 (mmtp) cc_final: 0.6052 (mmtp) REVERT: T 50 MET cc_start: 0.6366 (OUTLIER) cc_final: 0.5967 (mmm) REVERT: T 62 ILE cc_start: 0.6794 (pt) cc_final: 0.6579 (mt) REVERT: T 63 GLU cc_start: 0.6506 (pt0) cc_final: 0.5833 (mt-10) REVERT: T 72 ASP cc_start: 0.6235 (t0) cc_final: 0.5621 (t0) REVERT: T 96 LYS cc_start: 0.6135 (OUTLIER) cc_final: 0.5686 (mttp) REVERT: T 175 GLU cc_start: 0.6671 (OUTLIER) cc_final: 0.6339 (mt-10) REVERT: T 180 GLU cc_start: 0.6561 (mt-10) cc_final: 0.6227 (mt-10) REVERT: T 182 GLU cc_start: 0.6645 (OUTLIER) cc_final: 0.5986 (tp30) REVERT: T 221 ARG cc_start: 0.5660 (ttm110) cc_final: 0.5369 (ttp-110) REVERT: T 258 ASP cc_start: 0.6712 (t70) cc_final: 0.6119 (t0) REVERT: T 366 ILE cc_start: 0.6500 (pt) cc_final: 0.6090 (mm) REVERT: T 370 ILE cc_start: 0.4875 (OUTLIER) cc_final: 0.4639 (mp) REVERT: T 399 ARG cc_start: 0.6005 (mtt90) cc_final: 0.5482 (mtm180) REVERT: T 409 ASP cc_start: 0.6674 (m-30) cc_final: 0.6445 (m-30) REVERT: T 417 GLU cc_start: 0.5223 (mt-10) cc_final: 0.3911 (mm-30) REVERT: T 420 GLU cc_start: 0.5753 (mt-10) cc_final: 0.4921 (tm-30) REVERT: T 424 ASP cc_start: 0.6654 (OUTLIER) cc_final: 0.6202 (t0) REVERT: U 7 ASP cc_start: 0.5827 (m-30) cc_final: 0.5337 (m-30) REVERT: U 10 ARG cc_start: 0.5804 (ttp-110) cc_final: 0.5409 (ttp80) REVERT: U 26 ASP cc_start: 0.6177 (p0) cc_final: 0.5938 (p0) REVERT: U 42 GLU cc_start: 0.4984 (mp0) cc_final: 0.4427 (mp0) REVERT: U 48 LYS cc_start: 0.6523 (mmtp) cc_final: 0.6027 (mmtp) REVERT: U 50 MET cc_start: 0.6449 (OUTLIER) cc_final: 0.5761 (mmm) REVERT: U 62 ILE cc_start: 0.6924 (pt) cc_final: 0.6624 (mt) REVERT: U 63 GLU cc_start: 0.6541 (pt0) cc_final: 0.5702 (mt-10) REVERT: U 72 ASP cc_start: 0.5891 (t0) cc_final: 0.5393 (t0) REVERT: U 96 LYS cc_start: 0.6329 (mttm) cc_final: 0.6095 (mttm) REVERT: U 98 ASP cc_start: 0.6775 (OUTLIER) cc_final: 0.6464 (p0) REVERT: U 116 GLU cc_start: 0.6328 (pt0) cc_final: 0.6091 (pt0) REVERT: U 118 GLU cc_start: 0.6264 (OUTLIER) cc_final: 0.5879 (tt0) REVERT: U 143 ASP cc_start: 0.6059 (m-30) cc_final: 0.5771 (m-30) REVERT: U 167 ARG cc_start: 0.6800 (ttp-170) cc_final: 0.6561 (mtm-85) REVERT: U 221 ARG cc_start: 0.5669 (ttm110) cc_final: 0.5398 (ttp-110) REVERT: U 373 MET cc_start: 0.6582 (OUTLIER) cc_final: 0.6195 (ptm) REVERT: U 399 ARG cc_start: 0.5952 (mtt90) cc_final: 0.5381 (mtm-85) REVERT: U 417 GLU cc_start: 0.5337 (mt-10) cc_final: 0.4077 (mm-30) REVERT: U 420 GLU cc_start: 0.6274 (OUTLIER) cc_final: 0.5516 (tp30) REVERT: U 425 MET cc_start: 0.6381 (mmm) cc_final: 0.6076 (mmp) REVERT: V 7 ASP cc_start: 0.5764 (m-30) cc_final: 0.5332 (m-30) REVERT: V 10 ARG cc_start: 0.5714 (ttp-110) cc_final: 0.5265 (ttp80) REVERT: V 15 GLU cc_start: 0.5983 (mm-30) cc_final: 0.5370 (mt-10) REVERT: V 42 GLU cc_start: 0.5289 (mp0) cc_final: 0.4677 (mp0) REVERT: V 48 LYS cc_start: 0.6541 (mmtp) cc_final: 0.6113 (mmtm) REVERT: V 50 MET cc_start: 0.6477 (OUTLIER) cc_final: 0.5864 (mmm) REVERT: V 62 ILE cc_start: 0.6734 (tp) cc_final: 0.6398 (mm) REVERT: V 63 GLU cc_start: 0.6510 (pt0) cc_final: 0.5916 (mt-10) REVERT: V 67 MET cc_start: 0.7473 (OUTLIER) cc_final: 0.6068 (mtt) REVERT: V 72 ASP cc_start: 0.5943 (t0) cc_final: 0.5499 (t70) REVERT: V 115 LYS cc_start: 0.6008 (OUTLIER) cc_final: 0.5539 (ttmt) REVERT: V 221 ARG cc_start: 0.5576 (ttm110) cc_final: 0.5334 (ttp-110) REVERT: V 222 GLN cc_start: 0.6512 (OUTLIER) cc_final: 0.6260 (mt0) REVERT: V 258 ASP cc_start: 0.6533 (t0) cc_final: 0.6142 (t0) REVERT: V 358 ARG cc_start: 0.6484 (mtm110) cc_final: 0.6222 (mtp85) REVERT: V 366 ILE cc_start: 0.6627 (pt) cc_final: 0.6190 (mm) REVERT: V 370 ILE cc_start: 0.5038 (OUTLIER) cc_final: 0.4830 (mp) REVERT: V 392 GLU cc_start: 0.5821 (mt-10) cc_final: 0.5540 (tt0) REVERT: V 399 ARG cc_start: 0.5795 (mtt90) cc_final: 0.5171 (mtm180) REVERT: V 417 GLU cc_start: 0.4866 (mt-10) cc_final: 0.3561 (mm-30) REVERT: V 420 GLU cc_start: 0.5739 (OUTLIER) cc_final: 0.4616 (tm-30) REVERT: Y 7 ASP cc_start: 0.5792 (m-30) cc_final: 0.5367 (m-30) REVERT: Y 10 ARG cc_start: 0.5765 (ttp-110) cc_final: 0.5280 (ttp80) REVERT: Y 42 GLU cc_start: 0.5293 (mp0) cc_final: 0.4722 (mp0) REVERT: Y 48 LYS cc_start: 0.6492 (mmtp) cc_final: 0.6087 (mmtm) REVERT: Y 50 MET cc_start: 0.6417 (OUTLIER) cc_final: 0.5900 (mmm) REVERT: Y 62 ILE cc_start: 0.6611 (tp) cc_final: 0.6284 (mm) REVERT: Y 67 MET cc_start: 0.7536 (OUTLIER) cc_final: 0.6290 (mtt) REVERT: Y 72 ASP cc_start: 0.5965 (t0) cc_final: 0.5542 (t70) REVERT: Y 182 GLU cc_start: 0.6033 (tt0) cc_final: 0.5367 (tp30) REVERT: Y 221 ARG cc_start: 0.5596 (ttm110) cc_final: 0.5335 (ttp-110) REVERT: Y 222 GLN cc_start: 0.6509 (OUTLIER) cc_final: 0.6258 (mt0) REVERT: Y 258 ASP cc_start: 0.6544 (t70) cc_final: 0.6139 (t0) REVERT: Y 358 ARG cc_start: 0.6480 (mtm110) cc_final: 0.6222 (mtp85) REVERT: Y 366 ILE cc_start: 0.6611 (pt) cc_final: 0.6178 (mm) REVERT: Y 370 ILE cc_start: 0.5097 (OUTLIER) cc_final: 0.4891 (mp) REVERT: Y 399 ARG cc_start: 0.5770 (mtt90) cc_final: 0.5186 (mtm180) REVERT: Y 417 GLU cc_start: 0.4887 (mt-10) cc_final: 0.3579 (mm-30) REVERT: Y 420 GLU cc_start: 0.5644 (OUTLIER) cc_final: 0.4628 (tm-30) REVERT: Z 7 ASP cc_start: 0.5547 (m-30) cc_final: 0.5254 (m-30) REVERT: Z 35 GLU cc_start: 0.6997 (tp30) cc_final: 0.6770 (tp30) REVERT: Z 48 LYS cc_start: 0.6739 (mmtp) cc_final: 0.6143 (mmtp) REVERT: Z 50 MET cc_start: 0.6144 (OUTLIER) cc_final: 0.5724 (OUTLIER) REVERT: Z 62 ILE cc_start: 0.6779 (pt) cc_final: 0.6499 (mt) REVERT: Z 63 GLU cc_start: 0.6480 (pt0) cc_final: 0.5878 (mt-10) REVERT: Z 72 ASP cc_start: 0.6224 (t0) cc_final: 0.5608 (t0) REVERT: Z 96 LYS cc_start: 0.6100 (OUTLIER) cc_final: 0.5649 (mttp) REVERT: Z 123 THR cc_start: 0.7080 (OUTLIER) cc_final: 0.6849 (p) REVERT: Z 180 GLU cc_start: 0.6565 (mt-10) cc_final: 0.6238 (mt-10) REVERT: Z 182 GLU cc_start: 0.6648 (OUTLIER) cc_final: 0.6000 (tp30) REVERT: Z 221 ARG cc_start: 0.5577 (ttm110) cc_final: 0.5246 (ttp-110) REVERT: Z 258 ASP cc_start: 0.6706 (t70) cc_final: 0.6108 (t0) REVERT: Z 366 ILE cc_start: 0.6409 (pt) cc_final: 0.6026 (mm) REVERT: Z 370 ILE cc_start: 0.5038 (OUTLIER) cc_final: 0.4815 (mp) REVERT: Z 399 ARG cc_start: 0.6042 (mtt90) cc_final: 0.5508 (mtm180) REVERT: Z 409 ASP cc_start: 0.6692 (m-30) cc_final: 0.6452 (m-30) REVERT: Z 417 GLU cc_start: 0.5234 (mt-10) cc_final: 0.3925 (mm-30) REVERT: Z 420 GLU cc_start: 0.5761 (mt-10) cc_final: 0.4937 (tm-30) REVERT: Z 424 ASP cc_start: 0.6682 (OUTLIER) cc_final: 0.6241 (t0) REVERT: b 7 ASP cc_start: 0.5821 (m-30) cc_final: 0.5392 (m-30) REVERT: b 26 ASP cc_start: 0.6165 (p0) cc_final: 0.5928 (p0) REVERT: b 35 GLU cc_start: 0.6928 (OUTLIER) cc_final: 0.5722 (tp30) REVERT: b 42 GLU cc_start: 0.4993 (mp0) cc_final: 0.4438 (mp0) REVERT: b 48 LYS cc_start: 0.6519 (mmtp) cc_final: 0.6023 (mmtp) REVERT: b 50 MET cc_start: 0.6433 (OUTLIER) cc_final: 0.5656 (mmm) REVERT: b 57 GLU cc_start: 0.7225 (OUTLIER) cc_final: 0.6984 (mp0) REVERT: b 62 ILE cc_start: 0.6615 (pt) cc_final: 0.6143 (mm) REVERT: b 63 GLU cc_start: 0.6649 (pt0) cc_final: 0.5683 (mt-10) REVERT: b 72 ASP cc_start: 0.5891 (t0) cc_final: 0.5396 (t0) REVERT: b 96 LYS cc_start: 0.6336 (mttm) cc_final: 0.6095 (mttm) REVERT: b 98 ASP cc_start: 0.6800 (OUTLIER) cc_final: 0.6507 (p0) REVERT: b 116 GLU cc_start: 0.6258 (pt0) cc_final: 0.6029 (pt0) REVERT: b 118 GLU cc_start: 0.6252 (OUTLIER) cc_final: 0.5869 (tt0) REVERT: b 143 ASP cc_start: 0.6074 (m-30) cc_final: 0.5784 (m-30) REVERT: b 221 ARG cc_start: 0.5641 (ttm110) cc_final: 0.5386 (ttp-110) REVERT: b 358 ARG cc_start: 0.6329 (mtm110) cc_final: 0.6126 (mtp85) REVERT: b 373 MET cc_start: 0.6293 (ptp) cc_final: 0.5976 (ptm) REVERT: b 399 ARG cc_start: 0.5885 (mtt90) cc_final: 0.5335 (mtm-85) REVERT: b 409 ASP cc_start: 0.6713 (m-30) cc_final: 0.6472 (m-30) REVERT: b 417 GLU cc_start: 0.5335 (mt-10) cc_final: 0.4073 (mm-30) REVERT: b 420 GLU cc_start: 0.6103 (OUTLIER) cc_final: 0.5384 (tp30) REVERT: b 425 MET cc_start: 0.6382 (mmm) cc_final: 0.6087 (mmp) outliers start: 184 outliers final: 88 residues processed: 956 average time/residue: 1.5495 time to fit residues: 1796.2588 Evaluate side-chains 1022 residues out of total 5446 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 164 poor density : 858 time to evaluate : 4.346 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain B residue 28 LEU Chi-restraints excluded: chain B residue 35 GLU Chi-restraints excluded: chain B residue 36 ILE Chi-restraints excluded: chain B residue 50 MET Chi-restraints excluded: chain B residue 54 SER Chi-restraints excluded: chain B residue 98 ASP Chi-restraints excluded: chain B residue 197 PHE Chi-restraints excluded: chain B residue 334 ASN Chi-restraints excluded: chain B residue 370 ILE Chi-restraints excluded: chain B residue 403 ILE Chi-restraints excluded: chain B residue 420 GLU Chi-restraints excluded: chain D residue 15 GLU Chi-restraints excluded: chain D residue 28 LEU Chi-restraints excluded: chain D residue 36 ILE Chi-restraints excluded: chain D residue 50 MET Chi-restraints excluded: chain D residue 54 SER Chi-restraints excluded: chain D residue 115 LYS Chi-restraints excluded: chain D residue 166 CYS Chi-restraints excluded: chain D residue 168 ARG Chi-restraints excluded: chain D residue 197 PHE Chi-restraints excluded: chain D residue 222 GLN Chi-restraints excluded: chain D residue 263 LEU Chi-restraints excluded: chain D residue 359 GLN Chi-restraints excluded: chain D residue 398 ILE Chi-restraints excluded: chain D residue 420 GLU Chi-restraints excluded: chain F residue 28 LEU Chi-restraints excluded: chain F residue 36 ILE Chi-restraints excluded: chain F residue 54 SER Chi-restraints excluded: chain F residue 168 ARG Chi-restraints excluded: chain F residue 175 GLU Chi-restraints excluded: chain F residue 182 GLU Chi-restraints excluded: chain F residue 197 PHE Chi-restraints excluded: chain F residue 359 GLN Chi-restraints excluded: chain F residue 370 ILE Chi-restraints excluded: chain F residue 403 ILE Chi-restraints excluded: chain F residue 420 GLU Chi-restraints excluded: chain F residue 424 ASP Chi-restraints excluded: chain J residue 28 LEU Chi-restraints excluded: chain J residue 35 GLU Chi-restraints excluded: chain J residue 36 ILE Chi-restraints excluded: chain J residue 50 MET Chi-restraints excluded: chain J residue 54 SER Chi-restraints excluded: chain J residue 98 ASP Chi-restraints excluded: chain J residue 175 GLU Chi-restraints excluded: chain J residue 197 PHE Chi-restraints excluded: chain J residue 317 MET Chi-restraints excluded: chain J residue 359 GLN Chi-restraints excluded: chain J residue 370 ILE Chi-restraints excluded: chain J residue 420 GLU Chi-restraints excluded: chain K residue 36 ILE Chi-restraints excluded: chain K residue 50 MET Chi-restraints excluded: chain K residue 54 SER Chi-restraints excluded: chain K residue 77 VAL Chi-restraints excluded: chain K residue 118 GLU Chi-restraints excluded: chain K residue 197 PHE Chi-restraints excluded: chain K residue 222 GLN Chi-restraints excluded: chain K residue 370 ILE 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 28 LEU Chi-restraints excluded: chain L residue 36 ILE Chi-restraints excluded: chain L residue 50 MET Chi-restraints excluded: chain L residue 54 SER Chi-restraints excluded: chain L residue 115 LYS Chi-restraints excluded: chain L residue 197 PHE Chi-restraints excluded: chain L residue 222 GLN Chi-restraints excluded: chain L residue 263 LEU Chi-restraints excluded: chain L residue 359 GLN Chi-restraints excluded: chain L residue 403 ILE Chi-restraints excluded: chain L residue 409 ASP Chi-restraints excluded: chain L residue 420 GLU Chi-restraints excluded: chain N residue 28 LEU Chi-restraints excluded: chain N residue 36 ILE Chi-restraints excluded: chain N residue 54 SER Chi-restraints excluded: chain N residue 118 GLU Chi-restraints excluded: chain N residue 197 PHE Chi-restraints excluded: chain N residue 370 ILE Chi-restraints excluded: chain N residue 403 ILE Chi-restraints excluded: chain N residue 420 GLU Chi-restraints excluded: chain N residue 424 ASP Chi-restraints excluded: chain S residue 36 ILE Chi-restraints excluded: chain S residue 54 SER Chi-restraints excluded: chain S residue 77 VAL Chi-restraints excluded: chain S residue 118 GLU Chi-restraints excluded: chain S residue 197 PHE Chi-restraints excluded: chain S residue 370 ILE 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 S residue 424 ASP Chi-restraints excluded: chain T residue 36 ILE Chi-restraints excluded: chain T residue 50 MET Chi-restraints excluded: chain T residue 54 SER Chi-restraints excluded: chain T residue 77 VAL Chi-restraints excluded: chain T residue 96 LYS Chi-restraints excluded: chain T residue 175 GLU Chi-restraints excluded: chain T residue 182 GLU Chi-restraints excluded: chain T residue 370 ILE Chi-restraints excluded: chain T residue 403 ILE Chi-restraints excluded: chain T residue 424 ASP Chi-restraints excluded: chain U residue 36 ILE Chi-restraints excluded: chain U residue 50 MET Chi-restraints excluded: chain U residue 54 SER Chi-restraints excluded: chain U residue 98 ASP Chi-restraints excluded: chain U residue 115 LYS Chi-restraints excluded: chain U residue 118 GLU Chi-restraints excluded: chain U residue 182 GLU Chi-restraints excluded: chain U residue 263 LEU Chi-restraints excluded: chain U residue 370 ILE Chi-restraints excluded: chain U residue 373 MET Chi-restraints excluded: chain U residue 398 ILE Chi-restraints excluded: chain U residue 403 ILE Chi-restraints excluded: chain U residue 420 GLU Chi-restraints excluded: chain U residue 424 ASP Chi-restraints excluded: chain V residue 36 ILE Chi-restraints excluded: chain V residue 50 MET Chi-restraints excluded: chain V residue 67 MET Chi-restraints excluded: chain V residue 98 ASP Chi-restraints excluded: chain V residue 115 LYS Chi-restraints excluded: chain V residue 182 GLU Chi-restraints excluded: chain V residue 222 GLN Chi-restraints excluded: chain V residue 334 ASN Chi-restraints excluded: chain V residue 370 ILE Chi-restraints excluded: chain V residue 373 MET Chi-restraints excluded: chain V residue 398 ILE Chi-restraints excluded: chain V residue 420 GLU Chi-restraints excluded: chain V residue 424 ASP Chi-restraints excluded: chain Y residue 36 ILE Chi-restraints excluded: chain Y residue 50 MET Chi-restraints excluded: chain Y residue 67 MET Chi-restraints excluded: chain Y residue 98 ASP Chi-restraints excluded: chain Y residue 115 LYS Chi-restraints excluded: chain Y residue 222 GLN Chi-restraints excluded: chain Y residue 334 ASN Chi-restraints excluded: chain Y residue 370 ILE Chi-restraints excluded: chain Y residue 373 MET Chi-restraints excluded: chain Y residue 398 ILE Chi-restraints excluded: chain Y residue 403 ILE Chi-restraints excluded: chain Y residue 420 GLU Chi-restraints excluded: chain Y residue 424 ASP Chi-restraints excluded: chain Z residue 36 ILE Chi-restraints excluded: chain Z residue 50 MET Chi-restraints excluded: chain Z residue 54 SER Chi-restraints excluded: chain Z residue 77 VAL Chi-restraints excluded: chain Z residue 96 LYS Chi-restraints excluded: chain Z residue 123 THR Chi-restraints excluded: chain Z residue 182 GLU Chi-restraints excluded: chain Z residue 370 ILE Chi-restraints excluded: chain Z residue 398 ILE Chi-restraints excluded: chain Z residue 403 ILE Chi-restraints excluded: chain Z residue 424 ASP Chi-restraints excluded: chain b residue 35 GLU Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain b residue 50 MET Chi-restraints excluded: chain b residue 54 SER Chi-restraints excluded: chain b residue 57 GLU Chi-restraints excluded: chain b residue 98 ASP Chi-restraints excluded: chain b residue 115 LYS Chi-restraints excluded: chain b residue 118 GLU Chi-restraints excluded: chain b residue 182 GLU Chi-restraints excluded: chain b residue 263 LEU Chi-restraints excluded: chain b residue 420 GLU Chi-restraints excluded: chain b residue 424 ASP Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 630 random chunks: chunk 396 optimal weight: 3.9990 chunk 532 optimal weight: 1.9990 chunk 153 optimal weight: 0.0980 chunk 460 optimal weight: 0.0970 chunk 73 optimal weight: 0.7980 chunk 138 optimal weight: 3.9990 chunk 500 optimal weight: 0.0470 chunk 209 optimal weight: 6.9990 chunk 514 optimal weight: 6.9990 chunk 63 optimal weight: 8.9990 chunk 92 optimal weight: 0.0030 overall best weight: 0.2086 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 33 ASN B 334 ASN ** D 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 33 ASN J 334 ASN ** L 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 193 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 243 HIS T 149 ASN T 238 ASN T 243 HIS T 267 GLN ** U 33 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 33 ASN Y 33 ASN Y 40 GLN Y 149 ASN Z 243 HIS Z 267 GLN b 33 ASN b 243 HIS Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3868 r_free = 0.3868 target = 0.164199 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 66)----------------| | r_work = 0.3591 r_free = 0.3591 target = 0.139217 restraints weight = 45178.148| |-----------------------------------------------------------------------------| r_work (start): 0.3586 rms_B_bonded: 1.29 r_work: 0.3477 rms_B_bonded: 1.89 restraints_weight: 0.5000 r_work: 0.3364 rms_B_bonded: 3.18 restraints_weight: 0.2500 r_work (final): 0.3364 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3366 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3366 r_free = 0.3366 target_work(ls_wunit_k1) = 0.120 | | occupancies: max = 1.00 min = 0.97 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3366 r_free = 0.3366 target_work(ls_wunit_k1) = 0.120 | | occupancies: max = 1.00 min = 0.74 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| r_final: 0.3366 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8332 moved from start: 0.2539 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.001 0.028 50596 Z= 0.087 Angle : 0.361 3.408 68656 Z= 0.189 Chirality : 0.038 0.126 7518 Planarity : 0.003 0.039 8988 Dihedral : 4.241 51.937 6988 Min Nonbonded Distance : 1.937 Molprobity Statistics. All-atom Clashscore : 18.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.25 % Favored : 95.75 % Rotamer: Outliers : 2.13 % Allowed : 18.56 % Favored : 79.32 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.12 (0.11), residues: 6258 helix: 1.99 (0.11), residues: 2534 sheet: -0.28 (0.15), residues: 1050 loop : 0.06 (0.12), residues: 2674 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP J 423 HIS 0.001 0.000 HIS V 226 PHE 0.010 0.001 PHE Y 19 TYR 0.015 0.001 TYR V 294 ARG 0.002 0.000 ARG B 333 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 25189.79 seconds wall clock time: 427 minutes 49.27 seconds (25669.27 seconds total)