Starting phenix.real_space_refine on Thu Feb 22 19:38:48 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6r21_4706/02_2024/6r21_4706.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6r21_4706/02_2024/6r21_4706.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.33 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6r21_4706/02_2024/6r21_4706.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6r21_4706/02_2024/6r21_4706.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6r21_4706/02_2024/6r21_4706.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6r21_4706/02_2024/6r21_4706.pdb" } resolution = 3.33 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= 0.007 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 4 Type Number sf(0) Gaussians S 384 5.16 5 C 63648 2.51 5 N 17202 2.21 5 O 19830 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "A ARG 182": "NH1" <-> "NH2" Residue "A ARG 258": "NH1" <-> "NH2" Residue "A ARG 266": "NH1" <-> "NH2" Residue "A ARG 351": "NH1" <-> "NH2" Residue "A ARG 364": "NH1" <-> "NH2" Residue "A ARG 435": "NH1" <-> "NH2" Residue "A ARG 444": "NH1" <-> "NH2" Residue "B PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "B ARG 182": "NH1" <-> "NH2" Residue "B ARG 258": "NH1" <-> "NH2" Residue "B ARG 266": "NH1" <-> "NH2" Residue "B ARG 351": "NH1" <-> "NH2" Residue "B ARG 364": "NH1" <-> "NH2" Residue "B ARG 435": "NH1" <-> "NH2" Residue "B ARG 444": "NH1" <-> "NH2" Residue "C PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "C ARG 182": "NH1" <-> "NH2" Residue "C ARG 258": "NH1" <-> "NH2" Residue "C ARG 266": "NH1" <-> "NH2" Residue "C ARG 351": "NH1" <-> "NH2" Residue "C ARG 364": "NH1" <-> "NH2" Residue "C ARG 435": "NH1" <-> "NH2" Residue "C ARG 444": "NH1" <-> "NH2" Residue "D PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "D ARG 182": "NH1" <-> "NH2" Residue "D ARG 258": "NH1" <-> "NH2" Residue "D ARG 266": "NH1" <-> "NH2" Residue "D ARG 351": "NH1" <-> "NH2" Residue "D ARG 364": "NH1" <-> "NH2" Residue "D ARG 435": "NH1" <-> "NH2" Residue "D ARG 444": "NH1" <-> "NH2" Residue "E PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "E ARG 182": "NH1" <-> "NH2" Residue "E ARG 258": "NH1" <-> "NH2" Residue "E ARG 266": "NH1" <-> "NH2" Residue "E ARG 351": "NH1" <-> "NH2" Residue "E ARG 364": "NH1" <-> "NH2" Residue "E ARG 435": "NH1" <-> "NH2" Residue "E ARG 444": "NH1" <-> "NH2" Residue "F PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "F ARG 182": "NH1" <-> "NH2" Residue "F ARG 258": "NH1" <-> "NH2" Residue "F ARG 266": "NH1" <-> "NH2" Residue "F ARG 351": "NH1" <-> "NH2" Residue "F ARG 364": "NH1" <-> "NH2" Residue "F ARG 435": "NH1" <-> "NH2" Residue "F ARG 444": "NH1" <-> "NH2" Residue "G PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "G ARG 182": "NH1" <-> "NH2" Residue "G ARG 258": "NH1" <-> "NH2" Residue "G ARG 266": "NH1" <-> "NH2" Residue "G ARG 351": "NH1" <-> "NH2" Residue "G ARG 364": "NH1" <-> "NH2" Residue "G ARG 435": "NH1" <-> "NH2" Residue "G ARG 444": "NH1" <-> "NH2" Residue "H PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "H ARG 182": "NH1" <-> "NH2" Residue "H ARG 258": "NH1" <-> "NH2" Residue "H ARG 266": "NH1" <-> "NH2" Residue "H ARG 351": "NH1" <-> "NH2" Residue "H ARG 364": "NH1" <-> "NH2" Residue "H ARG 435": "NH1" <-> "NH2" Residue "H ARG 444": "NH1" <-> "NH2" Residue "I PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "I ARG 182": "NH1" <-> "NH2" Residue "I ARG 258": "NH1" <-> "NH2" Residue "I ARG 266": "NH1" <-> "NH2" Residue "I ARG 351": "NH1" <-> "NH2" Residue "I ARG 364": "NH1" <-> "NH2" Residue "I ARG 435": "NH1" <-> "NH2" Residue "I ARG 444": "NH1" <-> "NH2" Residue "J PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "J ARG 182": "NH1" <-> "NH2" Residue "J ARG 258": "NH1" <-> "NH2" Residue "J ARG 266": "NH1" <-> "NH2" Residue "J ARG 351": "NH1" <-> "NH2" Residue "J ARG 364": "NH1" <-> "NH2" Residue "J ARG 435": "NH1" <-> "NH2" Residue "J ARG 444": "NH1" <-> "NH2" Residue "K PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "K ARG 182": "NH1" <-> "NH2" Residue "K ARG 258": "NH1" <-> "NH2" Residue "K ARG 266": "NH1" <-> "NH2" Residue "K ARG 351": "NH1" <-> "NH2" Residue "K ARG 364": "NH1" <-> "NH2" Residue "K ARG 435": "NH1" <-> "NH2" Residue "K ARG 444": "NH1" <-> "NH2" Residue "L PHE 43": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L PHE 131": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "L ARG 182": "NH1" <-> "NH2" Residue "L ARG 258": "NH1" <-> "NH2" Residue "L ARG 266": "NH1" <-> "NH2" Residue "L ARG 351": "NH1" <-> "NH2" Residue "L ARG 364": "NH1" <-> "NH2" Residue "L ARG 435": "NH1" <-> "NH2" Residue "L ARG 444": "NH1" <-> "NH2" Residue "M ARG 57": "NH1" <-> "NH2" Residue "M ARG 99": "NH1" <-> "NH2" Residue "M ARG 168": "NH1" <-> "NH2" Residue "M ARG 169": "NH1" <-> "NH2" Residue "N ARG 57": "NH1" <-> "NH2" Residue "N ARG 99": "NH1" <-> "NH2" Residue "N ARG 168": "NH1" <-> "NH2" Residue "N ARG 169": "NH1" <-> "NH2" Residue "O ARG 57": "NH1" <-> "NH2" Residue "O ARG 99": "NH1" <-> "NH2" Residue "O ARG 168": "NH1" <-> "NH2" Residue "O ARG 169": "NH1" <-> "NH2" Residue "P ARG 57": "NH1" <-> "NH2" Residue "P ARG 99": "NH1" <-> "NH2" Residue "P ARG 168": "NH1" <-> "NH2" Residue "P ARG 169": "NH1" <-> "NH2" Residue "Q ARG 57": "NH1" <-> "NH2" Residue "Q ARG 99": "NH1" <-> "NH2" Residue "Q ARG 168": "NH1" <-> "NH2" Residue "Q ARG 169": "NH1" <-> "NH2" Residue "R ARG 57": "NH1" <-> "NH2" Residue "R ARG 99": "NH1" <-> "NH2" Residue "R ARG 168": "NH1" <-> "NH2" Residue "R ARG 169": "NH1" <-> "NH2" Residue "S ARG 57": "NH1" <-> "NH2" Residue "S ARG 99": "NH1" <-> "NH2" Residue "S ARG 168": "NH1" <-> "NH2" Residue "S ARG 169": "NH1" <-> "NH2" Residue "T ARG 57": "NH1" <-> "NH2" Residue "T ARG 99": "NH1" <-> "NH2" Residue "T ARG 168": "NH1" <-> "NH2" Residue "T ARG 169": "NH1" <-> "NH2" Residue "U ARG 57": "NH1" <-> "NH2" Residue "U ARG 99": "NH1" <-> "NH2" Residue "U ARG 168": "NH1" <-> "NH2" Residue "U ARG 169": "NH1" <-> "NH2" Residue "V ARG 57": "NH1" <-> "NH2" Residue "V ARG 99": "NH1" <-> "NH2" Residue "V ARG 168": "NH1" <-> "NH2" Residue "V ARG 169": "NH1" <-> "NH2" Residue "W ARG 57": "NH1" <-> "NH2" Residue "W ARG 99": "NH1" <-> "NH2" Residue "W ARG 168": "NH1" <-> "NH2" Residue "W ARG 169": "NH1" <-> "NH2" Residue "X ARG 57": "NH1" <-> "NH2" Residue "X ARG 99": "NH1" <-> "NH2" Residue "X ARG 168": "NH1" <-> "NH2" Residue "X ARG 169": "NH1" <-> "NH2" Residue "a ARG 288": "NH1" <-> "NH2" Residue "a PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 355": "NH1" <-> "NH2" Residue "a ARG 370": "NH1" <-> "NH2" Residue "a ARG 399": "NH1" <-> "NH2" Residue "a ARG 448": "NH1" <-> "NH2" Residue "a ARG 450": "NH1" <-> "NH2" Residue "a ARG 464": "NH1" <-> "NH2" Residue "a PHE 511": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 566": "NH1" <-> "NH2" Residue "a ARG 575": "NH1" <-> "NH2" Residue "a ARG 591": "NH1" <-> "NH2" Residue "a ARG 599": "NH1" <-> "NH2" Residue "a ARG 628": "NH1" <-> "NH2" Residue "a ARG 735": "NH1" <-> "NH2" Residue "a TYR 767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "a ARG 789": "NH1" <-> "NH2" Residue "b ARG 288": "NH1" <-> "NH2" Residue "b PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 355": "NH1" <-> "NH2" Residue "b ARG 370": "NH1" <-> "NH2" Residue "b ARG 399": "NH1" <-> "NH2" Residue "b ARG 448": "NH1" <-> "NH2" Residue "b ARG 450": "NH1" <-> "NH2" Residue "b ARG 464": "NH1" <-> "NH2" Residue "b PHE 511": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 566": "NH1" <-> "NH2" Residue "b ARG 575": "NH1" <-> "NH2" Residue "b ARG 591": "NH1" <-> "NH2" Residue "b ARG 599": "NH1" <-> "NH2" Residue "b ARG 628": "NH1" <-> "NH2" Residue "b ARG 735": "NH1" <-> "NH2" Residue "b TYR 767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 789": "NH1" <-> "NH2" Residue "c ARG 288": "NH1" <-> "NH2" Residue "c PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 355": "NH1" <-> "NH2" Residue "c ARG 370": "NH1" <-> "NH2" Residue "c ARG 399": "NH1" <-> "NH2" Residue "c ARG 448": "NH1" <-> "NH2" Residue "c ARG 450": "NH1" <-> "NH2" Residue "c ARG 464": "NH1" <-> "NH2" Residue "c PHE 511": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 566": "NH1" <-> "NH2" Residue "c ARG 575": "NH1" <-> "NH2" Residue "c ARG 591": "NH1" <-> "NH2" Residue "c ARG 599": "NH1" <-> "NH2" Residue "c ARG 628": "NH1" <-> "NH2" Residue "c ARG 735": "NH1" <-> "NH2" Residue "c TYR 767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 789": "NH1" <-> "NH2" Residue "d ARG 288": "NH1" <-> "NH2" Residue "d PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 355": "NH1" <-> "NH2" Residue "d ARG 370": "NH1" <-> "NH2" Residue "d ARG 399": "NH1" <-> "NH2" Residue "d ARG 448": "NH1" <-> "NH2" Residue "d ARG 450": "NH1" <-> "NH2" Residue "d ARG 464": "NH1" <-> "NH2" Residue "d PHE 511": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 566": "NH1" <-> "NH2" Residue "d ARG 575": "NH1" <-> "NH2" Residue "d ARG 591": "NH1" <-> "NH2" Residue "d ARG 599": "NH1" <-> "NH2" Residue "d ARG 628": "NH1" <-> "NH2" Residue "d ARG 735": "NH1" <-> "NH2" Residue "d TYR 767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 789": "NH1" <-> "NH2" Residue "e ARG 288": "NH1" <-> "NH2" Residue "e PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 355": "NH1" <-> "NH2" Residue "e ARG 370": "NH1" <-> "NH2" Residue "e ARG 399": "NH1" <-> "NH2" Residue "e ARG 448": "NH1" <-> "NH2" Residue "e ARG 450": "NH1" <-> "NH2" Residue "e ARG 464": "NH1" <-> "NH2" Residue "e PHE 511": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 566": "NH1" <-> "NH2" Residue "e ARG 575": "NH1" <-> "NH2" Residue "e ARG 591": "NH1" <-> "NH2" Residue "e ARG 599": "NH1" <-> "NH2" Residue "e ARG 628": "NH1" <-> "NH2" Residue "e ARG 735": "NH1" <-> "NH2" Residue "e TYR 767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 789": "NH1" <-> "NH2" Residue "f ARG 288": "NH1" <-> "NH2" Residue "f PHE 343": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 355": "NH1" <-> "NH2" Residue "f ARG 370": "NH1" <-> "NH2" Residue "f ARG 399": "NH1" <-> "NH2" Residue "f ARG 448": "NH1" <-> "NH2" Residue "f ARG 450": "NH1" <-> "NH2" Residue "f ARG 464": "NH1" <-> "NH2" Residue "f PHE 511": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 566": "NH1" <-> "NH2" Residue "f ARG 575": "NH1" <-> "NH2" Residue "f ARG 591": "NH1" <-> "NH2" Residue "f ARG 599": "NH1" <-> "NH2" Residue "f ARG 628": "NH1" <-> "NH2" Residue "f ARG 735": "NH1" <-> "NH2" Residue "f TYR 767": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 789": "NH1" <-> "NH2" Time to flip residues: 0.24s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 101064 Number of models: 1 Model: "" Number of chains: 30 Chain: "A" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "B" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "C" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "D" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "E" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "F" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "G" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "H" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "I" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "J" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "K" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "L" Number of atoms: 3780 Number of conformers: 1 Conformer: "" Number of residues, atoms: 483, 3780 Classifications: {'peptide': 483} Link IDs: {'PTRANS': 22, 'TRANS': 460} Chain: "M" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1512 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 184} Chain: "N" Number of atoms: 1520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1520 Classifications: {'peptide': 191} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "O" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1512 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 184} Chain: "P" Number of atoms: 1520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1520 Classifications: {'peptide': 191} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "Q" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1512 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 184} Chain: "R" Number of atoms: 1520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1520 Classifications: {'peptide': 191} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "S" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1512 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 184} Chain: "T" Number of atoms: 1520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1520 Classifications: {'peptide': 191} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "U" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1512 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 184} Chain: "V" Number of atoms: 1520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1520 Classifications: {'peptide': 191} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "W" Number of atoms: 1512 Number of conformers: 1 Conformer: "" Number of residues, atoms: 190, 1512 Classifications: {'peptide': 190} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 184} Chain: "X" Number of atoms: 1520 Number of conformers: 1 Conformer: "" Number of residues, atoms: 191, 1520 Classifications: {'peptide': 191} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 5, 'TRANS': 185} Chain: "a" Number of atoms: 6252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 784, 6252 Classifications: {'peptide': 784} Link IDs: {'PTRANS': 36, 'TRANS': 747} Chain breaks: 1 Chain: "b" Number of atoms: 6252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 784, 6252 Classifications: {'peptide': 784} Link IDs: {'PTRANS': 36, 'TRANS': 747} Chain breaks: 1 Chain: "c" Number of atoms: 6252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 784, 6252 Classifications: {'peptide': 784} Link IDs: {'PTRANS': 36, 'TRANS': 747} Chain breaks: 1 Chain: "d" Number of atoms: 6252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 784, 6252 Classifications: {'peptide': 784} Link IDs: {'PTRANS': 36, 'TRANS': 747} Chain breaks: 1 Chain: "e" Number of atoms: 6252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 784, 6252 Classifications: {'peptide': 784} Link IDs: {'PTRANS': 36, 'TRANS': 747} Chain breaks: 1 Chain: "f" Number of atoms: 6252 Number of conformers: 1 Conformer: "" Number of residues, atoms: 784, 6252 Classifications: {'peptide': 784} Link IDs: {'PTRANS': 36, 'TRANS': 747} Chain breaks: 1 Time building chain proxies: 39.56, per 1000 atoms: 0.39 Number of scatterers: 101064 At special positions: 0 Unit cell: (191.784, 191.784, 289.248, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 4 Type Number sf(0) S 384 16.00 O 19830 8.00 N 17202 7.00 C 63648 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=18, symmetry=0 Simple disulfide: pdb=" SG CYS M 133 " - pdb=" SG CYS M 171 " distance=2.04 Simple disulfide: pdb=" SG CYS N 133 " - pdb=" SG CYS N 171 " distance=2.04 Simple disulfide: pdb=" SG CYS O 133 " - pdb=" SG CYS O 171 " distance=2.04 Simple disulfide: pdb=" SG CYS P 133 " - pdb=" SG CYS P 171 " distance=2.04 Simple disulfide: pdb=" SG CYS Q 133 " - pdb=" SG CYS Q 171 " distance=2.04 Simple disulfide: pdb=" SG CYS R 133 " - pdb=" SG CYS R 171 " distance=2.04 Simple disulfide: pdb=" SG CYS S 133 " - pdb=" SG CYS S 171 " distance=2.04 Simple disulfide: pdb=" SG CYS T 133 " - pdb=" SG CYS T 171 " distance=2.04 Simple disulfide: pdb=" SG CYS U 133 " - pdb=" SG CYS U 171 " distance=2.04 Simple disulfide: pdb=" SG CYS V 133 " - pdb=" SG CYS V 171 " distance=2.04 Simple disulfide: pdb=" SG CYS W 133 " - pdb=" SG CYS W 171 " distance=2.04 Simple disulfide: pdb=" SG CYS X 133 " - pdb=" SG CYS X 171 " distance=2.04 Simple disulfide: pdb=" SG CYS a 504 " - pdb=" SG CYS a 554 " distance=2.04 Simple disulfide: pdb=" SG CYS b 504 " - pdb=" SG CYS b 554 " distance=2.04 Simple disulfide: pdb=" SG CYS c 504 " - pdb=" SG CYS c 554 " distance=2.04 Simple disulfide: pdb=" SG CYS d 504 " - pdb=" SG CYS d 554 " distance=2.04 Simple disulfide: pdb=" SG CYS e 504 " - pdb=" SG CYS e 554 " distance=2.04 Simple disulfide: pdb=" SG CYS f 504 " - pdb=" SG CYS f 554 " distance=2.04 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 31.36 Conformation dependent library (CDL) restraints added in 13.6 seconds 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23760 Finding SS restraints... Secondary structure from input PDB file: 292 helices and 210 sheets defined 30.9% alpha, 18.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 8.44 Creating SS restraints... Processing helix chain 'A' and resid 6 through 10 removed outlier: 3.530A pdb=" N ALA A 9 " --> pdb=" O THR A 6 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU A 10 " --> pdb=" O GLY A 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 6 through 10' Processing helix chain 'A' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN A 22 " --> pdb=" O GLU A 18 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP A 23 " --> pdb=" O ARG A 19 " (cutoff:3.500A) Proline residue: A 26 - end of helix Processing helix chain 'A' and resid 39 through 43 removed outlier: 3.963A pdb=" N PHE A 43 " --> pdb=" O PRO A 40 " (cutoff:3.500A) Processing helix chain 'A' and resid 60 through 78 removed outlier: 3.652A pdb=" N ASN A 67 " --> pdb=" O ALA A 63 " (cutoff:3.500A) Processing helix chain 'A' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN A 95 " --> pdb=" O TYR A 91 " (cutoff:3.500A) Processing helix chain 'A' and resid 102 through 124 removed outlier: 4.321A pdb=" N VAL A 106 " --> pdb=" O GLY A 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN A 124 " --> pdb=" O TYR A 120 " (cutoff:3.500A) Processing helix chain 'A' and resid 125 through 140 removed outlier: 4.126A pdb=" N THR A 129 " --> pdb=" O SER A 125 " (cutoff:3.500A) Processing helix chain 'A' and resid 162 through 164 No H-bonds generated for 'chain 'A' and resid 162 through 164' Processing helix chain 'A' and resid 191 through 200 removed outlier: 3.595A pdb=" N LYS A 196 " --> pdb=" O GLU A 192 " (cutoff:3.500A) Processing helix chain 'A' and resid 269 through 272 Processing helix chain 'A' and resid 273 through 294 removed outlier: 3.529A pdb=" N LEU A 282 " --> pdb=" O SER A 278 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ILE A 286 " --> pdb=" O LEU A 282 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER A 293 " --> pdb=" O MET A 289 " (cutoff:3.500A) Processing helix chain 'A' and resid 335 through 357 removed outlier: 3.963A pdb=" N ARG A 351 " --> pdb=" O ALA A 347 " (cutoff:3.500A) Processing helix chain 'A' and resid 372 through 384 Processing helix chain 'A' and resid 387 through 396 Processing helix chain 'A' and resid 396 through 412 removed outlier: 3.721A pdb=" N LEU A 404 " --> pdb=" O LEU A 400 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN A 409 " --> pdb=" O LEU A 405 " (cutoff:3.500A) Processing helix chain 'A' and resid 438 through 451 Processing helix chain 'A' and resid 463 through 474 removed outlier: 3.569A pdb=" N LYS A 467 " --> pdb=" O LEU A 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU A 468 " --> pdb=" O ALA A 464 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE A 474 " --> pdb=" O ILE A 470 " (cutoff:3.500A) Processing helix chain 'B' and resid 6 through 10 removed outlier: 3.530A pdb=" N ALA B 9 " --> pdb=" O THR B 6 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLU B 10 " --> pdb=" O GLY B 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 6 through 10' Processing helix chain 'B' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN B 22 " --> pdb=" O GLU B 18 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP B 23 " --> pdb=" O ARG B 19 " (cutoff:3.500A) Proline residue: B 26 - end of helix Processing helix chain 'B' and resid 39 through 43 removed outlier: 3.963A pdb=" N PHE B 43 " --> pdb=" O PRO B 40 " (cutoff:3.500A) Processing helix chain 'B' and resid 60 through 78 removed outlier: 3.652A pdb=" N ASN B 67 " --> pdb=" O ALA B 63 " (cutoff:3.500A) Processing helix chain 'B' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN B 95 " --> pdb=" O TYR B 91 " (cutoff:3.500A) Processing helix chain 'B' and resid 102 through 124 removed outlier: 4.320A pdb=" N VAL B 106 " --> pdb=" O GLY B 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN B 124 " --> pdb=" O TYR B 120 " (cutoff:3.500A) Processing helix chain 'B' and resid 125 through 140 removed outlier: 4.126A pdb=" N THR B 129 " --> pdb=" O SER B 125 " (cutoff:3.500A) Processing helix chain 'B' and resid 162 through 164 No H-bonds generated for 'chain 'B' and resid 162 through 164' Processing helix chain 'B' and resid 191 through 200 removed outlier: 3.595A pdb=" N LYS B 196 " --> pdb=" O GLU B 192 " (cutoff:3.500A) Processing helix chain 'B' and resid 269 through 272 Processing helix chain 'B' and resid 273 through 294 removed outlier: 3.528A pdb=" N LEU B 282 " --> pdb=" O SER B 278 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ILE B 286 " --> pdb=" O LEU B 282 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER B 293 " --> pdb=" O MET B 289 " (cutoff:3.500A) Processing helix chain 'B' and resid 335 through 357 removed outlier: 3.963A pdb=" N ARG B 351 " --> pdb=" O ALA B 347 " (cutoff:3.500A) Processing helix chain 'B' and resid 372 through 384 Processing helix chain 'B' and resid 387 through 396 Processing helix chain 'B' and resid 396 through 412 removed outlier: 3.721A pdb=" N LEU B 404 " --> pdb=" O LEU B 400 " (cutoff:3.500A) removed outlier: 3.823A pdb=" N GLN B 409 " --> pdb=" O LEU B 405 " (cutoff:3.500A) Processing helix chain 'B' and resid 438 through 451 Processing helix chain 'B' and resid 463 through 474 removed outlier: 3.569A pdb=" N LYS B 467 " --> pdb=" O LEU B 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU B 468 " --> pdb=" O ALA B 464 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE B 474 " --> pdb=" O ILE B 470 " (cutoff:3.500A) Processing helix chain 'C' and resid 6 through 10 removed outlier: 3.529A pdb=" N ALA C 9 " --> pdb=" O THR C 6 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU C 10 " --> pdb=" O GLY C 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 6 through 10' Processing helix chain 'C' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN C 22 " --> pdb=" O GLU C 18 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP C 23 " --> pdb=" O ARG C 19 " (cutoff:3.500A) Proline residue: C 26 - end of helix Processing helix chain 'C' and resid 39 through 43 removed outlier: 3.964A pdb=" N PHE C 43 " --> pdb=" O PRO C 40 " (cutoff:3.500A) Processing helix chain 'C' and resid 60 through 78 removed outlier: 3.652A pdb=" N ASN C 67 " --> pdb=" O ALA C 63 " (cutoff:3.500A) Processing helix chain 'C' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN C 95 " --> pdb=" O TYR C 91 " (cutoff:3.500A) Processing helix chain 'C' and resid 102 through 124 removed outlier: 4.321A pdb=" N VAL C 106 " --> pdb=" O GLY C 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN C 124 " --> pdb=" O TYR C 120 " (cutoff:3.500A) Processing helix chain 'C' and resid 125 through 140 removed outlier: 4.126A pdb=" N THR C 129 " --> pdb=" O SER C 125 " (cutoff:3.500A) Processing helix chain 'C' and resid 162 through 164 No H-bonds generated for 'chain 'C' and resid 162 through 164' Processing helix chain 'C' and resid 191 through 200 removed outlier: 3.596A pdb=" N LYS C 196 " --> pdb=" O GLU C 192 " (cutoff:3.500A) Processing helix chain 'C' and resid 269 through 272 Processing helix chain 'C' and resid 273 through 294 removed outlier: 3.529A pdb=" N LEU C 282 " --> pdb=" O SER C 278 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ILE C 286 " --> pdb=" O LEU C 282 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER C 293 " --> pdb=" O MET C 289 " (cutoff:3.500A) Processing helix chain 'C' and resid 335 through 357 removed outlier: 3.962A pdb=" N ARG C 351 " --> pdb=" O ALA C 347 " (cutoff:3.500A) Processing helix chain 'C' and resid 372 through 384 Processing helix chain 'C' and resid 387 through 396 Processing helix chain 'C' and resid 396 through 412 removed outlier: 3.721A pdb=" N LEU C 404 " --> pdb=" O LEU C 400 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN C 409 " --> pdb=" O LEU C 405 " (cutoff:3.500A) Processing helix chain 'C' and resid 438 through 451 Processing helix chain 'C' and resid 463 through 474 removed outlier: 3.570A pdb=" N LYS C 467 " --> pdb=" O LEU C 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU C 468 " --> pdb=" O ALA C 464 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE C 474 " --> pdb=" O ILE C 470 " (cutoff:3.500A) Processing helix chain 'D' and resid 6 through 10 removed outlier: 3.530A pdb=" N ALA D 9 " --> pdb=" O THR D 6 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLU D 10 " --> pdb=" O GLY D 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 6 through 10' Processing helix chain 'D' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN D 22 " --> pdb=" O GLU D 18 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP D 23 " --> pdb=" O ARG D 19 " (cutoff:3.500A) Proline residue: D 26 - end of helix Processing helix chain 'D' and resid 39 through 43 removed outlier: 3.963A pdb=" N PHE D 43 " --> pdb=" O PRO D 40 " (cutoff:3.500A) Processing helix chain 'D' and resid 60 through 78 removed outlier: 3.652A pdb=" N ASN D 67 " --> pdb=" O ALA D 63 " (cutoff:3.500A) Processing helix chain 'D' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN D 95 " --> pdb=" O TYR D 91 " (cutoff:3.500A) Processing helix chain 'D' and resid 102 through 124 removed outlier: 4.320A pdb=" N VAL D 106 " --> pdb=" O GLY D 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN D 124 " --> pdb=" O TYR D 120 " (cutoff:3.500A) Processing helix chain 'D' and resid 125 through 140 removed outlier: 4.126A pdb=" N THR D 129 " --> pdb=" O SER D 125 " (cutoff:3.500A) Processing helix chain 'D' and resid 162 through 164 No H-bonds generated for 'chain 'D' and resid 162 through 164' Processing helix chain 'D' and resid 191 through 200 removed outlier: 3.596A pdb=" N LYS D 196 " --> pdb=" O GLU D 192 " (cutoff:3.500A) Processing helix chain 'D' and resid 269 through 272 Processing helix chain 'D' and resid 273 through 294 removed outlier: 3.529A pdb=" N LEU D 282 " --> pdb=" O SER D 278 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ILE D 286 " --> pdb=" O LEU D 282 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER D 293 " --> pdb=" O MET D 289 " (cutoff:3.500A) Processing helix chain 'D' and resid 335 through 357 removed outlier: 3.963A pdb=" N ARG D 351 " --> pdb=" O ALA D 347 " (cutoff:3.500A) Processing helix chain 'D' and resid 372 through 384 Processing helix chain 'D' and resid 387 through 396 Processing helix chain 'D' and resid 396 through 412 removed outlier: 3.721A pdb=" N LEU D 404 " --> pdb=" O LEU D 400 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLN D 409 " --> pdb=" O LEU D 405 " (cutoff:3.500A) Processing helix chain 'D' and resid 438 through 451 Processing helix chain 'D' and resid 463 through 474 removed outlier: 3.570A pdb=" N LYS D 467 " --> pdb=" O LEU D 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU D 468 " --> pdb=" O ALA D 464 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE D 474 " --> pdb=" O ILE D 470 " (cutoff:3.500A) Processing helix chain 'E' and resid 6 through 10 removed outlier: 3.530A pdb=" N ALA E 9 " --> pdb=" O THR E 6 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU E 10 " --> pdb=" O GLY E 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 6 through 10' Processing helix chain 'E' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN E 22 " --> pdb=" O GLU E 18 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP E 23 " --> pdb=" O ARG E 19 " (cutoff:3.500A) Proline residue: E 26 - end of helix Processing helix chain 'E' and resid 39 through 43 removed outlier: 3.963A pdb=" N PHE E 43 " --> pdb=" O PRO E 40 " (cutoff:3.500A) Processing helix chain 'E' and resid 60 through 78 removed outlier: 3.652A pdb=" N ASN E 67 " --> pdb=" O ALA E 63 " (cutoff:3.500A) Processing helix chain 'E' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN E 95 " --> pdb=" O TYR E 91 " (cutoff:3.500A) Processing helix chain 'E' and resid 102 through 124 removed outlier: 4.321A pdb=" N VAL E 106 " --> pdb=" O GLY E 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN E 124 " --> pdb=" O TYR E 120 " (cutoff:3.500A) Processing helix chain 'E' and resid 125 through 140 removed outlier: 4.126A pdb=" N THR E 129 " --> pdb=" O SER E 125 " (cutoff:3.500A) Processing helix chain 'E' and resid 162 through 164 No H-bonds generated for 'chain 'E' and resid 162 through 164' Processing helix chain 'E' and resid 191 through 200 removed outlier: 3.596A pdb=" N LYS E 196 " --> pdb=" O GLU E 192 " (cutoff:3.500A) Processing helix chain 'E' and resid 269 through 272 Processing helix chain 'E' and resid 273 through 294 removed outlier: 3.529A pdb=" N LEU E 282 " --> pdb=" O SER E 278 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ILE E 286 " --> pdb=" O LEU E 282 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER E 293 " --> pdb=" O MET E 289 " (cutoff:3.500A) Processing helix chain 'E' and resid 335 through 357 removed outlier: 3.963A pdb=" N ARG E 351 " --> pdb=" O ALA E 347 " (cutoff:3.500A) Processing helix chain 'E' and resid 372 through 384 Processing helix chain 'E' and resid 387 through 396 Processing helix chain 'E' and resid 396 through 412 removed outlier: 3.721A pdb=" N LEU E 404 " --> pdb=" O LEU E 400 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN E 409 " --> pdb=" O LEU E 405 " (cutoff:3.500A) Processing helix chain 'E' and resid 438 through 451 Processing helix chain 'E' and resid 463 through 474 removed outlier: 3.570A pdb=" N LYS E 467 " --> pdb=" O LEU E 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU E 468 " --> pdb=" O ALA E 464 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE E 474 " --> pdb=" O ILE E 470 " (cutoff:3.500A) Processing helix chain 'F' and resid 6 through 10 removed outlier: 3.530A pdb=" N ALA F 9 " --> pdb=" O THR F 6 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU F 10 " --> pdb=" O GLY F 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 6 through 10' Processing helix chain 'F' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN F 22 " --> pdb=" O GLU F 18 " (cutoff:3.500A) removed outlier: 4.814A pdb=" N ASP F 23 " --> pdb=" O ARG F 19 " (cutoff:3.500A) Proline residue: F 26 - end of helix Processing helix chain 'F' and resid 39 through 43 removed outlier: 3.963A pdb=" N PHE F 43 " --> pdb=" O PRO F 40 " (cutoff:3.500A) Processing helix chain 'F' and resid 60 through 78 removed outlier: 3.652A pdb=" N ASN F 67 " --> pdb=" O ALA F 63 " (cutoff:3.500A) Processing helix chain 'F' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN F 95 " --> pdb=" O TYR F 91 " (cutoff:3.500A) Processing helix chain 'F' and resid 102 through 124 removed outlier: 4.320A pdb=" N VAL F 106 " --> pdb=" O GLY F 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN F 124 " --> pdb=" O TYR F 120 " (cutoff:3.500A) Processing helix chain 'F' and resid 125 through 140 removed outlier: 4.127A pdb=" N THR F 129 " --> pdb=" O SER F 125 " (cutoff:3.500A) Processing helix chain 'F' and resid 162 through 164 No H-bonds generated for 'chain 'F' and resid 162 through 164' Processing helix chain 'F' and resid 191 through 200 removed outlier: 3.595A pdb=" N LYS F 196 " --> pdb=" O GLU F 192 " (cutoff:3.500A) Processing helix chain 'F' and resid 269 through 272 Processing helix chain 'F' and resid 273 through 294 removed outlier: 3.529A pdb=" N LEU F 282 " --> pdb=" O SER F 278 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ILE F 286 " --> pdb=" O LEU F 282 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER F 293 " --> pdb=" O MET F 289 " (cutoff:3.500A) Processing helix chain 'F' and resid 335 through 357 removed outlier: 3.963A pdb=" N ARG F 351 " --> pdb=" O ALA F 347 " (cutoff:3.500A) Processing helix chain 'F' and resid 372 through 384 Processing helix chain 'F' and resid 387 through 396 Processing helix chain 'F' and resid 396 through 412 removed outlier: 3.720A pdb=" N LEU F 404 " --> pdb=" O LEU F 400 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN F 409 " --> pdb=" O LEU F 405 " (cutoff:3.500A) Processing helix chain 'F' and resid 438 through 451 Processing helix chain 'F' and resid 463 through 474 removed outlier: 3.569A pdb=" N LYS F 467 " --> pdb=" O LEU F 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU F 468 " --> pdb=" O ALA F 464 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE F 474 " --> pdb=" O ILE F 470 " (cutoff:3.500A) Processing helix chain 'G' and resid 6 through 10 removed outlier: 3.530A pdb=" N ALA G 9 " --> pdb=" O THR G 6 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU G 10 " --> pdb=" O GLY G 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 6 through 10' Processing helix chain 'G' and resid 12 through 38 removed outlier: 4.494A pdb=" N ASN G 22 " --> pdb=" O GLU G 18 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP G 23 " --> pdb=" O ARG G 19 " (cutoff:3.500A) Proline residue: G 26 - end of helix Processing helix chain 'G' and resid 39 through 43 removed outlier: 3.964A pdb=" N PHE G 43 " --> pdb=" O PRO G 40 " (cutoff:3.500A) Processing helix chain 'G' and resid 60 through 78 removed outlier: 3.652A pdb=" N ASN G 67 " --> pdb=" O ALA G 63 " (cutoff:3.500A) Processing helix chain 'G' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN G 95 " --> pdb=" O TYR G 91 " (cutoff:3.500A) Processing helix chain 'G' and resid 102 through 124 removed outlier: 4.321A pdb=" N VAL G 106 " --> pdb=" O GLY G 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN G 124 " --> pdb=" O TYR G 120 " (cutoff:3.500A) Processing helix chain 'G' and resid 125 through 140 removed outlier: 4.126A pdb=" N THR G 129 " --> pdb=" O SER G 125 " (cutoff:3.500A) Processing helix chain 'G' and resid 162 through 164 No H-bonds generated for 'chain 'G' and resid 162 through 164' Processing helix chain 'G' and resid 191 through 200 removed outlier: 3.595A pdb=" N LYS G 196 " --> pdb=" O GLU G 192 " (cutoff:3.500A) Processing helix chain 'G' and resid 269 through 272 Processing helix chain 'G' and resid 273 through 294 removed outlier: 3.529A pdb=" N LEU G 282 " --> pdb=" O SER G 278 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ILE G 286 " --> pdb=" O LEU G 282 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER G 293 " --> pdb=" O MET G 289 " (cutoff:3.500A) Processing helix chain 'G' and resid 335 through 357 removed outlier: 3.964A pdb=" N ARG G 351 " --> pdb=" O ALA G 347 " (cutoff:3.500A) Processing helix chain 'G' and resid 372 through 384 Processing helix chain 'G' and resid 387 through 396 Processing helix chain 'G' and resid 396 through 412 removed outlier: 3.721A pdb=" N LEU G 404 " --> pdb=" O LEU G 400 " (cutoff:3.500A) removed outlier: 3.825A pdb=" N GLN G 409 " --> pdb=" O LEU G 405 " (cutoff:3.500A) Processing helix chain 'G' and resid 438 through 451 Processing helix chain 'G' and resid 463 through 474 removed outlier: 3.570A pdb=" N LYS G 467 " --> pdb=" O LEU G 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU G 468 " --> pdb=" O ALA G 464 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE G 474 " --> pdb=" O ILE G 470 " (cutoff:3.500A) Processing helix chain 'H' and resid 6 through 10 removed outlier: 3.530A pdb=" N ALA H 9 " --> pdb=" O THR H 6 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLU H 10 " --> pdb=" O GLY H 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 6 through 10' Processing helix chain 'H' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN H 22 " --> pdb=" O GLU H 18 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP H 23 " --> pdb=" O ARG H 19 " (cutoff:3.500A) Proline residue: H 26 - end of helix Processing helix chain 'H' and resid 39 through 43 removed outlier: 3.963A pdb=" N PHE H 43 " --> pdb=" O PRO H 40 " (cutoff:3.500A) Processing helix chain 'H' and resid 60 through 78 removed outlier: 3.652A pdb=" N ASN H 67 " --> pdb=" O ALA H 63 " (cutoff:3.500A) Processing helix chain 'H' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN H 95 " --> pdb=" O TYR H 91 " (cutoff:3.500A) Processing helix chain 'H' and resid 102 through 124 removed outlier: 4.320A pdb=" N VAL H 106 " --> pdb=" O GLY H 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN H 124 " --> pdb=" O TYR H 120 " (cutoff:3.500A) Processing helix chain 'H' and resid 125 through 140 removed outlier: 4.125A pdb=" N THR H 129 " --> pdb=" O SER H 125 " (cutoff:3.500A) Processing helix chain 'H' and resid 162 through 164 No H-bonds generated for 'chain 'H' and resid 162 through 164' Processing helix chain 'H' and resid 191 through 200 removed outlier: 3.595A pdb=" N LYS H 196 " --> pdb=" O GLU H 192 " (cutoff:3.500A) Processing helix chain 'H' and resid 269 through 272 Processing helix chain 'H' and resid 273 through 294 removed outlier: 3.529A pdb=" N LEU H 282 " --> pdb=" O SER H 278 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ILE H 286 " --> pdb=" O LEU H 282 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N SER H 293 " --> pdb=" O MET H 289 " (cutoff:3.500A) Processing helix chain 'H' and resid 335 through 357 removed outlier: 3.962A pdb=" N ARG H 351 " --> pdb=" O ALA H 347 " (cutoff:3.500A) Processing helix chain 'H' and resid 372 through 384 Processing helix chain 'H' and resid 387 through 396 Processing helix chain 'H' and resid 396 through 412 removed outlier: 3.721A pdb=" N LEU H 404 " --> pdb=" O LEU H 400 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN H 409 " --> pdb=" O LEU H 405 " (cutoff:3.500A) Processing helix chain 'H' and resid 438 through 451 Processing helix chain 'H' and resid 463 through 474 removed outlier: 3.569A pdb=" N LYS H 467 " --> pdb=" O LEU H 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU H 468 " --> pdb=" O ALA H 464 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE H 474 " --> pdb=" O ILE H 470 " (cutoff:3.500A) Processing helix chain 'I' and resid 6 through 10 removed outlier: 3.529A pdb=" N ALA I 9 " --> pdb=" O THR I 6 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU I 10 " --> pdb=" O GLY I 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 6 through 10' Processing helix chain 'I' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN I 22 " --> pdb=" O GLU I 18 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP I 23 " --> pdb=" O ARG I 19 " (cutoff:3.500A) Proline residue: I 26 - end of helix Processing helix chain 'I' and resid 39 through 43 removed outlier: 3.964A pdb=" N PHE I 43 " --> pdb=" O PRO I 40 " (cutoff:3.500A) Processing helix chain 'I' and resid 60 through 78 removed outlier: 3.651A pdb=" N ASN I 67 " --> pdb=" O ALA I 63 " (cutoff:3.500A) Processing helix chain 'I' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN I 95 " --> pdb=" O TYR I 91 " (cutoff:3.500A) Processing helix chain 'I' and resid 102 through 124 removed outlier: 4.320A pdb=" N VAL I 106 " --> pdb=" O GLY I 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN I 124 " --> pdb=" O TYR I 120 " (cutoff:3.500A) Processing helix chain 'I' and resid 125 through 140 removed outlier: 4.125A pdb=" N THR I 129 " --> pdb=" O SER I 125 " (cutoff:3.500A) Processing helix chain 'I' and resid 162 through 164 No H-bonds generated for 'chain 'I' and resid 162 through 164' Processing helix chain 'I' and resid 191 through 200 removed outlier: 3.595A pdb=" N LYS I 196 " --> pdb=" O GLU I 192 " (cutoff:3.500A) Processing helix chain 'I' and resid 269 through 272 Processing helix chain 'I' and resid 273 through 294 removed outlier: 3.529A pdb=" N LEU I 282 " --> pdb=" O SER I 278 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ILE I 286 " --> pdb=" O LEU I 282 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N SER I 293 " --> pdb=" O MET I 289 " (cutoff:3.500A) Processing helix chain 'I' and resid 335 through 357 removed outlier: 3.963A pdb=" N ARG I 351 " --> pdb=" O ALA I 347 " (cutoff:3.500A) Processing helix chain 'I' and resid 372 through 384 Processing helix chain 'I' and resid 387 through 396 Processing helix chain 'I' and resid 396 through 412 removed outlier: 3.721A pdb=" N LEU I 404 " --> pdb=" O LEU I 400 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN I 409 " --> pdb=" O LEU I 405 " (cutoff:3.500A) Processing helix chain 'I' and resid 438 through 451 Processing helix chain 'I' and resid 463 through 474 removed outlier: 3.570A pdb=" N LYS I 467 " --> pdb=" O LEU I 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU I 468 " --> pdb=" O ALA I 464 " (cutoff:3.500A) removed outlier: 3.862A pdb=" N ILE I 474 " --> pdb=" O ILE I 470 " (cutoff:3.500A) Processing helix chain 'J' and resid 6 through 10 removed outlier: 3.530A pdb=" N ALA J 9 " --> pdb=" O THR J 6 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLU J 10 " --> pdb=" O GLY J 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 6 through 10' Processing helix chain 'J' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN J 22 " --> pdb=" O GLU J 18 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP J 23 " --> pdb=" O ARG J 19 " (cutoff:3.500A) Proline residue: J 26 - end of helix Processing helix chain 'J' and resid 39 through 43 removed outlier: 3.964A pdb=" N PHE J 43 " --> pdb=" O PRO J 40 " (cutoff:3.500A) Processing helix chain 'J' and resid 60 through 78 removed outlier: 3.652A pdb=" N ASN J 67 " --> pdb=" O ALA J 63 " (cutoff:3.500A) Processing helix chain 'J' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN J 95 " --> pdb=" O TYR J 91 " (cutoff:3.500A) Processing helix chain 'J' and resid 102 through 124 removed outlier: 4.321A pdb=" N VAL J 106 " --> pdb=" O GLY J 102 " (cutoff:3.500A) removed outlier: 3.512A pdb=" N ASN J 124 " --> pdb=" O TYR J 120 " (cutoff:3.500A) Processing helix chain 'J' and resid 125 through 140 removed outlier: 4.126A pdb=" N THR J 129 " --> pdb=" O SER J 125 " (cutoff:3.500A) Processing helix chain 'J' and resid 162 through 164 No H-bonds generated for 'chain 'J' and resid 162 through 164' Processing helix chain 'J' and resid 191 through 200 removed outlier: 3.595A pdb=" N LYS J 196 " --> pdb=" O GLU J 192 " (cutoff:3.500A) Processing helix chain 'J' and resid 269 through 272 Processing helix chain 'J' and resid 273 through 294 removed outlier: 3.529A pdb=" N LEU J 282 " --> pdb=" O SER J 278 " (cutoff:3.500A) removed outlier: 4.317A pdb=" N ILE J 286 " --> pdb=" O LEU J 282 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N SER J 293 " --> pdb=" O MET J 289 " (cutoff:3.500A) Processing helix chain 'J' and resid 335 through 357 removed outlier: 3.963A pdb=" N ARG J 351 " --> pdb=" O ALA J 347 " (cutoff:3.500A) Processing helix chain 'J' and resid 372 through 384 Processing helix chain 'J' and resid 387 through 396 Processing helix chain 'J' and resid 396 through 412 removed outlier: 3.722A pdb=" N LEU J 404 " --> pdb=" O LEU J 400 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN J 409 " --> pdb=" O LEU J 405 " (cutoff:3.500A) Processing helix chain 'J' and resid 438 through 451 Processing helix chain 'J' and resid 463 through 474 removed outlier: 3.569A pdb=" N LYS J 467 " --> pdb=" O LEU J 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU J 468 " --> pdb=" O ALA J 464 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE J 474 " --> pdb=" O ILE J 470 " (cutoff:3.500A) Processing helix chain 'K' and resid 6 through 10 removed outlier: 3.530A pdb=" N ALA K 9 " --> pdb=" O THR K 6 " (cutoff:3.500A) removed outlier: 3.775A pdb=" N GLU K 10 " --> pdb=" O GLY K 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 6 through 10' Processing helix chain 'K' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN K 22 " --> pdb=" O GLU K 18 " (cutoff:3.500A) removed outlier: 4.813A pdb=" N ASP K 23 " --> pdb=" O ARG K 19 " (cutoff:3.500A) Proline residue: K 26 - end of helix Processing helix chain 'K' and resid 39 through 43 removed outlier: 3.964A pdb=" N PHE K 43 " --> pdb=" O PRO K 40 " (cutoff:3.500A) Processing helix chain 'K' and resid 60 through 78 removed outlier: 3.651A pdb=" N ASN K 67 " --> pdb=" O ALA K 63 " (cutoff:3.500A) Processing helix chain 'K' and resid 91 through 96 removed outlier: 3.763A pdb=" N GLN K 95 " --> pdb=" O TYR K 91 " (cutoff:3.500A) Processing helix chain 'K' and resid 102 through 124 removed outlier: 4.320A pdb=" N VAL K 106 " --> pdb=" O GLY K 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN K 124 " --> pdb=" O TYR K 120 " (cutoff:3.500A) Processing helix chain 'K' and resid 125 through 140 removed outlier: 4.125A pdb=" N THR K 129 " --> pdb=" O SER K 125 " (cutoff:3.500A) Processing helix chain 'K' and resid 162 through 164 No H-bonds generated for 'chain 'K' and resid 162 through 164' Processing helix chain 'K' and resid 191 through 200 removed outlier: 3.595A pdb=" N LYS K 196 " --> pdb=" O GLU K 192 " (cutoff:3.500A) Processing helix chain 'K' and resid 269 through 272 Processing helix chain 'K' and resid 273 through 294 removed outlier: 3.528A pdb=" N LEU K 282 " --> pdb=" O SER K 278 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ILE K 286 " --> pdb=" O LEU K 282 " (cutoff:3.500A) removed outlier: 3.914A pdb=" N SER K 293 " --> pdb=" O MET K 289 " (cutoff:3.500A) Processing helix chain 'K' and resid 335 through 357 removed outlier: 3.963A pdb=" N ARG K 351 " --> pdb=" O ALA K 347 " (cutoff:3.500A) Processing helix chain 'K' and resid 372 through 384 Processing helix chain 'K' and resid 387 through 396 Processing helix chain 'K' and resid 396 through 412 removed outlier: 3.721A pdb=" N LEU K 404 " --> pdb=" O LEU K 400 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN K 409 " --> pdb=" O LEU K 405 " (cutoff:3.500A) Processing helix chain 'K' and resid 438 through 451 Processing helix chain 'K' and resid 463 through 474 removed outlier: 3.569A pdb=" N LYS K 467 " --> pdb=" O LEU K 463 " (cutoff:3.500A) removed outlier: 4.005A pdb=" N LEU K 468 " --> pdb=" O ALA K 464 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE K 474 " --> pdb=" O ILE K 470 " (cutoff:3.500A) Processing helix chain 'L' and resid 6 through 10 removed outlier: 3.529A pdb=" N ALA L 9 " --> pdb=" O THR L 6 " (cutoff:3.500A) removed outlier: 3.776A pdb=" N GLU L 10 " --> pdb=" O GLY L 7 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 6 through 10' Processing helix chain 'L' and resid 12 through 38 removed outlier: 4.495A pdb=" N ASN L 22 " --> pdb=" O GLU L 18 " (cutoff:3.500A) removed outlier: 4.812A pdb=" N ASP L 23 " --> pdb=" O ARG L 19 " (cutoff:3.500A) Proline residue: L 26 - end of helix Processing helix chain 'L' and resid 39 through 43 removed outlier: 3.964A pdb=" N PHE L 43 " --> pdb=" O PRO L 40 " (cutoff:3.500A) Processing helix chain 'L' and resid 60 through 78 removed outlier: 3.652A pdb=" N ASN L 67 " --> pdb=" O ALA L 63 " (cutoff:3.500A) Processing helix chain 'L' and resid 91 through 96 removed outlier: 3.764A pdb=" N GLN L 95 " --> pdb=" O TYR L 91 " (cutoff:3.500A) Processing helix chain 'L' and resid 102 through 124 removed outlier: 4.320A pdb=" N VAL L 106 " --> pdb=" O GLY L 102 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N ASN L 124 " --> pdb=" O TYR L 120 " (cutoff:3.500A) Processing helix chain 'L' and resid 125 through 140 removed outlier: 4.126A pdb=" N THR L 129 " --> pdb=" O SER L 125 " (cutoff:3.500A) Processing helix chain 'L' and resid 162 through 164 No H-bonds generated for 'chain 'L' and resid 162 through 164' Processing helix chain 'L' and resid 191 through 200 removed outlier: 3.595A pdb=" N LYS L 196 " --> pdb=" O GLU L 192 " (cutoff:3.500A) Processing helix chain 'L' and resid 269 through 272 Processing helix chain 'L' and resid 273 through 294 removed outlier: 3.529A pdb=" N LEU L 282 " --> pdb=" O SER L 278 " (cutoff:3.500A) removed outlier: 4.318A pdb=" N ILE L 286 " --> pdb=" O LEU L 282 " (cutoff:3.500A) removed outlier: 3.915A pdb=" N SER L 293 " --> pdb=" O MET L 289 " (cutoff:3.500A) Processing helix chain 'L' and resid 335 through 357 removed outlier: 3.963A pdb=" N ARG L 351 " --> pdb=" O ALA L 347 " (cutoff:3.500A) Processing helix chain 'L' and resid 372 through 384 Processing helix chain 'L' and resid 387 through 396 Processing helix chain 'L' and resid 396 through 412 removed outlier: 3.721A pdb=" N LEU L 404 " --> pdb=" O LEU L 400 " (cutoff:3.500A) removed outlier: 3.824A pdb=" N GLN L 409 " --> pdb=" O LEU L 405 " (cutoff:3.500A) Processing helix chain 'L' and resid 438 through 451 Processing helix chain 'L' and resid 463 through 474 removed outlier: 3.569A pdb=" N LYS L 467 " --> pdb=" O LEU L 463 " (cutoff:3.500A) removed outlier: 4.004A pdb=" N LEU L 468 " --> pdb=" O ALA L 464 " (cutoff:3.500A) removed outlier: 3.863A pdb=" N ILE L 474 " --> pdb=" O ILE L 470 " (cutoff:3.500A) Processing helix chain 'M' and resid 12 through 21 Processing helix chain 'M' and resid 37 through 55 Processing helix chain 'M' and resid 131 through 150 Processing helix chain 'M' and resid 153 through 178 Processing helix chain 'M' and resid 191 through 195 Processing helix chain 'N' and resid 12 through 22 Processing helix chain 'N' and resid 39 through 55 removed outlier: 3.947A pdb=" N GLN N 55 " --> pdb=" O ASN N 51 " (cutoff:3.500A) Processing helix chain 'N' and resid 131 through 151 Processing helix chain 'N' and resid 153 through 178 Processing helix chain 'N' and resid 188 through 193 removed outlier: 4.443A pdb=" N GLY N 192 " --> pdb=" O ALA N 188 " (cutoff:3.500A) removed outlier: 3.631A pdb=" N LEU N 193 " --> pdb=" O PHE N 189 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 188 through 193' Processing helix chain 'O' and resid 10 through 21 removed outlier: 3.970A pdb=" N SER O 15 " --> pdb=" O ALA O 11 " (cutoff:3.500A) Processing helix chain 'O' and resid 37 through 55 Processing helix chain 'O' and resid 131 through 150 Processing helix chain 'O' and resid 153 through 178 Processing helix chain 'O' and resid 182 through 187 removed outlier: 3.561A pdb=" N GLY O 186 " --> pdb=" O ASN O 182 " (cutoff:3.500A) removed outlier: 4.230A pdb=" N ASP O 187 " --> pdb=" O MET O 183 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 182 through 187' Processing helix chain 'P' and resid 12 through 21 Processing helix chain 'P' and resid 39 through 55 removed outlier: 3.807A pdb=" N GLN P 55 " --> pdb=" O ASN P 51 " (cutoff:3.500A) Processing helix chain 'P' and resid 131 through 151 Processing helix chain 'P' and resid 153 through 178 Processing helix chain 'Q' and resid 10 through 22 removed outlier: 3.810A pdb=" N SER Q 15 " --> pdb=" O ALA Q 11 " (cutoff:3.500A) Processing helix chain 'Q' and resid 37 through 55 Processing helix chain 'Q' and resid 131 through 150 Processing helix chain 'Q' and resid 153 through 178 Processing helix chain 'Q' and resid 182 through 187 removed outlier: 3.915A pdb=" N ASP Q 187 " --> pdb=" O MET Q 183 " (cutoff:3.500A) Processing helix chain 'Q' and resid 191 through 195 Processing helix chain 'R' and resid 10 through 22 removed outlier: 3.984A pdb=" N SER R 15 " --> pdb=" O ALA R 11 " (cutoff:3.500A) Processing helix chain 'R' and resid 39 through 55 removed outlier: 4.096A pdb=" N GLN R 55 " --> pdb=" O ASN R 51 " (cutoff:3.500A) Processing helix chain 'R' and resid 131 through 151 Processing helix chain 'R' and resid 153 through 178 Processing helix chain 'S' and resid 12 through 21 Processing helix chain 'S' and resid 37 through 55 Processing helix chain 'S' and resid 131 through 150 Processing helix chain 'S' and resid 153 through 178 Processing helix chain 'S' and resid 191 through 195 Processing helix chain 'T' and resid 12 through 22 Processing helix chain 'T' and resid 39 through 55 removed outlier: 3.951A pdb=" N GLN T 55 " --> pdb=" O ASN T 51 " (cutoff:3.500A) Processing helix chain 'T' and resid 131 through 151 Processing helix chain 'T' and resid 153 through 178 Processing helix chain 'T' and resid 188 through 193 removed outlier: 4.463A pdb=" N GLY T 192 " --> pdb=" O ALA T 188 " (cutoff:3.500A) removed outlier: 3.639A pdb=" N LEU T 193 " --> pdb=" O PHE T 189 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 188 through 193' Processing helix chain 'U' and resid 10 through 21 removed outlier: 3.981A pdb=" N SER U 15 " --> pdb=" O ALA U 11 " (cutoff:3.500A) Processing helix chain 'U' and resid 37 through 55 Processing helix chain 'U' and resid 131 through 150 Processing helix chain 'U' and resid 153 through 178 Processing helix chain 'U' and resid 182 through 187 removed outlier: 3.572A pdb=" N GLY U 186 " --> pdb=" O ASN U 182 " (cutoff:3.500A) removed outlier: 4.251A pdb=" N ASP U 187 " --> pdb=" O MET U 183 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 182 through 187' Processing helix chain 'V' and resid 12 through 21 Processing helix chain 'V' and resid 39 through 55 removed outlier: 3.801A pdb=" N GLN V 55 " --> pdb=" O ASN V 51 " (cutoff:3.500A) Processing helix chain 'V' and resid 131 through 151 Processing helix chain 'V' and resid 153 through 178 Processing helix chain 'W' and resid 10 through 21 removed outlier: 3.814A pdb=" N SER W 15 " --> pdb=" O ALA W 11 " (cutoff:3.500A) Processing helix chain 'W' and resid 37 through 55 Processing helix chain 'W' and resid 131 through 150 Processing helix chain 'W' and resid 153 through 178 Processing helix chain 'W' and resid 182 through 187 removed outlier: 3.900A pdb=" N ASP W 187 " --> pdb=" O MET W 183 " (cutoff:3.500A) Processing helix chain 'W' and resid 191 through 195 Processing helix chain 'X' and resid 10 through 22 removed outlier: 3.982A pdb=" N SER X 15 " --> pdb=" O ALA X 11 " (cutoff:3.500A) Processing helix chain 'X' and resid 39 through 55 removed outlier: 4.093A pdb=" N GLN X 55 " --> pdb=" O ASN X 51 " (cutoff:3.500A) Processing helix chain 'X' and resid 131 through 151 Processing helix chain 'X' and resid 153 through 178 Processing helix chain 'a' and resid 19 through 23 removed outlier: 3.767A pdb=" N ARG a 23 " --> pdb=" O ASP a 20 " (cutoff:3.500A) Processing helix chain 'a' and resid 111 through 115 Processing helix chain 'a' and resid 184 through 191 removed outlier: 3.741A pdb=" N VAL a 188 " --> pdb=" O PRO a 185 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N THR a 191 " --> pdb=" O VAL a 188 " (cutoff:3.500A) Processing helix chain 'a' and resid 192 through 207 Processing helix chain 'a' and resid 618 through 622 Processing helix chain 'b' and resid 19 through 23 removed outlier: 3.767A pdb=" N ARG b 23 " --> pdb=" O ASP b 20 " (cutoff:3.500A) Processing helix chain 'b' and resid 111 through 115 Processing helix chain 'b' and resid 184 through 191 removed outlier: 3.740A pdb=" N VAL b 188 " --> pdb=" O PRO b 185 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR b 191 " --> pdb=" O VAL b 188 " (cutoff:3.500A) Processing helix chain 'b' and resid 192 through 207 Processing helix chain 'b' and resid 618 through 622 Processing helix chain 'c' and resid 19 through 23 removed outlier: 3.767A pdb=" N ARG c 23 " --> pdb=" O ASP c 20 " (cutoff:3.500A) Processing helix chain 'c' and resid 111 through 115 Processing helix chain 'c' and resid 184 through 191 removed outlier: 3.741A pdb=" N VAL c 188 " --> pdb=" O PRO c 185 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR c 191 " --> pdb=" O VAL c 188 " (cutoff:3.500A) Processing helix chain 'c' and resid 192 through 207 Processing helix chain 'c' and resid 618 through 622 Processing helix chain 'd' and resid 19 through 23 removed outlier: 3.767A pdb=" N ARG d 23 " --> pdb=" O ASP d 20 " (cutoff:3.500A) Processing helix chain 'd' and resid 111 through 115 Processing helix chain 'd' and resid 184 through 191 removed outlier: 3.741A pdb=" N VAL d 188 " --> pdb=" O PRO d 185 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N THR d 191 " --> pdb=" O VAL d 188 " (cutoff:3.500A) Processing helix chain 'd' and resid 192 through 207 Processing helix chain 'd' and resid 618 through 622 Processing helix chain 'e' and resid 19 through 23 removed outlier: 3.767A pdb=" N ARG e 23 " --> pdb=" O ASP e 20 " (cutoff:3.500A) Processing helix chain 'e' and resid 111 through 115 Processing helix chain 'e' and resid 184 through 191 removed outlier: 3.741A pdb=" N VAL e 188 " --> pdb=" O PRO e 185 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N THR e 191 " --> pdb=" O VAL e 188 " (cutoff:3.500A) Processing helix chain 'e' and resid 192 through 207 Processing helix chain 'e' and resid 618 through 622 Processing helix chain 'f' and resid 19 through 23 removed outlier: 3.768A pdb=" N ARG f 23 " --> pdb=" O ASP f 20 " (cutoff:3.500A) Processing helix chain 'f' and resid 111 through 115 Processing helix chain 'f' and resid 184 through 191 removed outlier: 3.741A pdb=" N VAL f 188 " --> pdb=" O PRO f 185 " (cutoff:3.500A) removed outlier: 3.542A pdb=" N THR f 191 " --> pdb=" O VAL f 188 " (cutoff:3.500A) Processing helix chain 'f' and resid 192 through 207 Processing helix chain 'f' and resid 618 through 622 Processing sheet with id=AA1, first strand: chain 'A' and resid 85 through 87 Processing sheet with id=AA2, first strand: chain 'A' and resid 159 through 161 Processing sheet with id=AA3, first strand: chain 'A' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU A 177 " --> pdb=" O LEU A 219 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'A' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU A 177 " --> pdb=" O LEU A 219 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'A' and resid 327 through 329 removed outlier: 5.711A pdb=" N GLY A 298 " --> pdb=" O VAL L 320 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'A' and resid 318 through 321 Processing sheet with id=AA7, first strand: chain 'B' and resid 85 through 87 Processing sheet with id=AA8, first strand: chain 'B' and resid 159 through 161 Processing sheet with id=AA9, first strand: chain 'B' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU B 177 " --> pdb=" O LEU B 219 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'B' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU B 177 " --> pdb=" O LEU B 219 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'B' and resid 318 through 321 Processing sheet with id=AB3, first strand: chain 'C' and resid 85 through 87 Processing sheet with id=AB4, first strand: chain 'C' and resid 159 through 161 Processing sheet with id=AB5, first strand: chain 'C' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU C 177 " --> pdb=" O LEU C 219 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'C' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU C 177 " --> pdb=" O LEU C 219 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'C' and resid 318 through 321 Processing sheet with id=AB8, first strand: chain 'D' and resid 85 through 87 Processing sheet with id=AB9, first strand: chain 'D' and resid 159 through 161 Processing sheet with id=AC1, first strand: chain 'D' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU D 177 " --> pdb=" O LEU D 219 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'D' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU D 177 " --> pdb=" O LEU D 219 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'D' and resid 318 through 321 Processing sheet with id=AC4, first strand: chain 'E' and resid 85 through 87 Processing sheet with id=AC5, first strand: chain 'E' and resid 159 through 161 Processing sheet with id=AC6, first strand: chain 'E' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU E 177 " --> pdb=" O LEU E 219 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'E' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU E 177 " --> pdb=" O LEU E 219 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'E' and resid 318 through 321 Processing sheet with id=AC9, first strand: chain 'F' and resid 85 through 87 Processing sheet with id=AD1, first strand: chain 'F' and resid 159 through 161 Processing sheet with id=AD2, first strand: chain 'F' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU F 177 " --> pdb=" O LEU F 219 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'F' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU F 177 " --> pdb=" O LEU F 219 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'F' and resid 318 through 321 Processing sheet with id=AD5, first strand: chain 'G' and resid 85 through 87 Processing sheet with id=AD6, first strand: chain 'G' and resid 159 through 161 Processing sheet with id=AD7, first strand: chain 'G' and resid 166 through 170 removed outlier: 8.106A pdb=" N LEU G 177 " --> pdb=" O LEU G 219 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'G' and resid 166 through 170 removed outlier: 8.106A pdb=" N LEU G 177 " --> pdb=" O LEU G 219 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'G' and resid 318 through 321 Processing sheet with id=AE1, first strand: chain 'H' and resid 85 through 87 Processing sheet with id=AE2, first strand: chain 'H' and resid 159 through 161 Processing sheet with id=AE3, first strand: chain 'H' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU H 177 " --> pdb=" O LEU H 219 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'H' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU H 177 " --> pdb=" O LEU H 219 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'H' and resid 318 through 321 Processing sheet with id=AE6, first strand: chain 'I' and resid 85 through 87 Processing sheet with id=AE7, first strand: chain 'I' and resid 159 through 161 Processing sheet with id=AE8, first strand: chain 'I' and resid 166 through 170 removed outlier: 8.106A pdb=" N LEU I 177 " --> pdb=" O LEU I 219 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'I' and resid 166 through 170 removed outlier: 8.106A pdb=" N LEU I 177 " --> pdb=" O LEU I 219 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'I' and resid 318 through 321 Processing sheet with id=AF2, first strand: chain 'J' and resid 85 through 87 Processing sheet with id=AF3, first strand: chain 'J' and resid 159 through 161 Processing sheet with id=AF4, first strand: chain 'J' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU J 177 " --> pdb=" O LEU J 219 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'J' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU J 177 " --> pdb=" O LEU J 219 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'J' and resid 318 through 321 Processing sheet with id=AF7, first strand: chain 'K' and resid 85 through 87 Processing sheet with id=AF8, first strand: chain 'K' and resid 159 through 161 Processing sheet with id=AF9, first strand: chain 'K' and resid 166 through 170 removed outlier: 8.106A pdb=" N LEU K 177 " --> pdb=" O LEU K 219 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'K' and resid 166 through 170 removed outlier: 8.106A pdb=" N LEU K 177 " --> pdb=" O LEU K 219 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'K' and resid 318 through 321 Processing sheet with id=AG3, first strand: chain 'L' and resid 85 through 87 Processing sheet with id=AG4, first strand: chain 'L' and resid 159 through 161 Processing sheet with id=AG5, first strand: chain 'L' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU L 177 " --> pdb=" O LEU L 219 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'L' and resid 166 through 170 removed outlier: 8.107A pdb=" N LEU L 177 " --> pdb=" O LEU L 219 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'M' and resid 63 through 69 removed outlier: 5.547A pdb=" N GLU M 65 " --> pdb=" O ILE M 121 " (cutoff:3.500A) removed outlier: 4.891A pdb=" N ILE M 121 " --> pdb=" O GLU M 65 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'M' and resid 96 through 99 Processing sheet with id=AG9, first strand: chain 'N' and resid 63 through 69 removed outlier: 7.238A pdb=" N ILE N 63 " --> pdb=" O ARG N 123 " (cutoff:3.500A) removed outlier: 8.048A pdb=" N ARG N 123 " --> pdb=" O ILE N 63 " (cutoff:3.500A) removed outlier: 5.278A pdb=" N GLU N 65 " --> pdb=" O ILE N 121 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ILE N 121 " --> pdb=" O GLU N 65 " (cutoff:3.500A) removed outlier: 3.629A pdb=" N SER N 86 " --> pdb=" O ILE N 122 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'N' and resid 96 through 99 Processing sheet with id=AH2, first strand: chain 'O' and resid 63 through 69 removed outlier: 5.541A pdb=" N GLU O 65 " --> pdb=" O ILE O 121 " (cutoff:3.500A) removed outlier: 4.910A pdb=" N ILE O 121 " --> pdb=" O GLU O 65 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'O' and resid 96 through 99 Processing sheet with id=AH4, first strand: chain 'P' and resid 63 through 69 removed outlier: 7.241A pdb=" N ILE P 63 " --> pdb=" O ARG P 123 " (cutoff:3.500A) removed outlier: 8.108A pdb=" N ARG P 123 " --> pdb=" O ILE P 63 " (cutoff:3.500A) removed outlier: 5.433A pdb=" N GLU P 65 " --> pdb=" O ILE P 121 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N ILE P 121 " --> pdb=" O GLU P 65 " (cutoff:3.500A) removed outlier: 6.829A pdb=" N ASN P 120 " --> pdb=" O LEU P 87 " (cutoff:3.500A) removed outlier: 4.581A pdb=" N LEU P 87 " --> pdb=" O ASN P 120 " (cutoff:3.500A) removed outlier: 6.657A pdb=" N ILE P 122 " --> pdb=" O LEU P 85 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'P' and resid 96 through 99 Processing sheet with id=AH6, first strand: chain 'Q' and resid 63 through 69 removed outlier: 5.533A pdb=" N GLU Q 65 " --> pdb=" O ILE Q 121 " (cutoff:3.500A) removed outlier: 4.870A pdb=" N ILE Q 121 " --> pdb=" O GLU Q 65 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'Q' and resid 96 through 99 Processing sheet with id=AH8, first strand: chain 'R' and resid 63 through 69 removed outlier: 7.339A pdb=" N ILE R 63 " --> pdb=" O ARG R 123 " (cutoff:3.500A) removed outlier: 8.149A pdb=" N ARG R 123 " --> pdb=" O ILE R 63 " (cutoff:3.500A) removed outlier: 5.406A pdb=" N GLU R 65 " --> pdb=" O ILE R 121 " (cutoff:3.500A) removed outlier: 4.843A pdb=" N ILE R 121 " --> pdb=" O GLU R 65 " (cutoff:3.500A) removed outlier: 6.802A pdb=" N ASN R 120 " --> pdb=" O LEU R 87 " (cutoff:3.500A) removed outlier: 4.577A pdb=" N LEU R 87 " --> pdb=" O ASN R 120 " (cutoff:3.500A) removed outlier: 6.749A pdb=" N ILE R 122 " --> pdb=" O LEU R 85 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'R' and resid 96 through 99 Processing sheet with id=AI1, first strand: chain 'S' and resid 63 through 69 removed outlier: 5.540A pdb=" N GLU S 65 " --> pdb=" O ILE S 121 " (cutoff:3.500A) removed outlier: 4.888A pdb=" N ILE S 121 " --> pdb=" O GLU S 65 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'S' and resid 96 through 99 Processing sheet with id=AI3, first strand: chain 'T' and resid 63 through 69 removed outlier: 7.231A pdb=" N ILE T 63 " --> pdb=" O ARG T 123 " (cutoff:3.500A) removed outlier: 8.046A pdb=" N ARG T 123 " --> pdb=" O ILE T 63 " (cutoff:3.500A) removed outlier: 5.279A pdb=" N GLU T 65 " --> pdb=" O ILE T 121 " (cutoff:3.500A) removed outlier: 4.666A pdb=" N ILE T 121 " --> pdb=" O GLU T 65 " (cutoff:3.500A) removed outlier: 3.627A pdb=" N SER T 86 " --> pdb=" O ILE T 122 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'T' and resid 96 through 99 Processing sheet with id=AI5, first strand: chain 'U' and resid 64 through 69 removed outlier: 5.547A pdb=" N GLU U 65 " --> pdb=" O ILE U 121 " (cutoff:3.500A) removed outlier: 4.916A pdb=" N ILE U 121 " --> pdb=" O GLU U 65 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'U' and resid 96 through 99 Processing sheet with id=AI7, first strand: chain 'V' and resid 63 through 69 removed outlier: 7.243A pdb=" N ILE V 63 " --> pdb=" O ARG V 123 " (cutoff:3.500A) removed outlier: 8.107A pdb=" N ARG V 123 " --> pdb=" O ILE V 63 " (cutoff:3.500A) removed outlier: 5.431A pdb=" N GLU V 65 " --> pdb=" O ILE V 121 " (cutoff:3.500A) removed outlier: 4.855A pdb=" N ILE V 121 " --> pdb=" O GLU V 65 " (cutoff:3.500A) removed outlier: 6.833A pdb=" N ASN V 120 " --> pdb=" O LEU V 87 " (cutoff:3.500A) removed outlier: 4.586A pdb=" N LEU V 87 " --> pdb=" O ASN V 120 " (cutoff:3.500A) removed outlier: 6.658A pdb=" N ILE V 122 " --> pdb=" O LEU V 85 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'V' and resid 96 through 99 Processing sheet with id=AI9, first strand: chain 'W' and resid 63 through 69 removed outlier: 5.539A pdb=" N GLU W 65 " --> pdb=" O ILE W 121 " (cutoff:3.500A) removed outlier: 4.877A pdb=" N ILE W 121 " --> pdb=" O GLU W 65 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'W' and resid 96 through 99 Processing sheet with id=AJ2, first strand: chain 'X' and resid 63 through 69 removed outlier: 7.356A pdb=" N ILE X 63 " --> pdb=" O ARG X 123 " (cutoff:3.500A) removed outlier: 8.164A pdb=" N ARG X 123 " --> pdb=" O ILE X 63 " (cutoff:3.500A) removed outlier: 5.428A pdb=" N GLU X 65 " --> pdb=" O ILE X 121 " (cutoff:3.500A) removed outlier: 4.857A pdb=" N ILE X 121 " --> pdb=" O GLU X 65 " (cutoff:3.500A) removed outlier: 6.799A pdb=" N ASN X 120 " --> pdb=" O LEU X 87 " (cutoff:3.500A) removed outlier: 4.575A pdb=" N LEU X 87 " --> pdb=" O ASN X 120 " (cutoff:3.500A) removed outlier: 6.739A pdb=" N ILE X 122 " --> pdb=" O LEU X 85 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'X' and resid 96 through 99 Processing sheet with id=AJ4, first strand: chain 'a' and resid 5 through 6 removed outlier: 3.568A pdb=" N GLY a 780 " --> pdb=" O ASN a 709 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY a 782 " --> pdb=" O TRP a 707 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG a 704 " --> pdb=" O VAL a 757 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'a' and resid 31 through 32 removed outlier: 3.584A pdb=" N PHE a 675 " --> pdb=" O SER a 770 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'a' and resid 31 through 32 removed outlier: 3.584A pdb=" N PHE a 675 " --> pdb=" O SER a 770 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N PHE a 716 " --> pdb=" O MET a 731 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'a' and resid 34 through 35 Processing sheet with id=AJ8, first strand: chain 'a' and resid 49 through 55 removed outlier: 5.522A pdb=" N PHE a 50 " --> pdb=" O ARG a 575 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N ARG a 575 " --> pdb=" O PHE a 50 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN a 52 " --> pdb=" O LEU a 573 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N LEU a 573 " --> pdb=" O ASN a 52 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N THR a 571 " --> pdb=" O LEU a 54 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN a 555 " --> pdb=" O TYR a 562 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'a' and resid 65 through 66 removed outlier: 3.500A pdb=" N TYR a 65 " --> pdb=" O PHE a 81 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N VAL a 88 " --> pdb=" O LYS a 96 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'a' and resid 69 through 72 removed outlier: 6.741A pdb=" N GLU a 75 " --> pdb=" O ARG a 71 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'a' and resid 116 through 120 Processing sheet with id=AK3, first strand: chain 'a' and resid 219 through 221 Processing sheet with id=AK4, first strand: chain 'a' and resid 176 through 178 removed outlier: 3.543A pdb=" N THR a 234 " --> pdb=" O HIS a 168 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'a' and resid 266 through 269 removed outlier: 3.813A pdb=" N ASP a 285 " --> pdb=" O VAL a 290 " (cutoff:3.500A) removed outlier: 3.987A pdb=" N VAL a 290 " --> pdb=" O ASP a 285 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'a' and resid 351 through 353 Processing sheet with id=AK7, first strand: chain 'a' and resid 405 through 407 Processing sheet with id=AK8, first strand: chain 'a' and resid 452 through 453 removed outlier: 3.565A pdb=" N VAL a 458 " --> pdb=" O TYR a 473 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER a 469 " --> pdb=" O SER a 462 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN a 484 " --> pdb=" O TYR a 474 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'a' and resid 500 through 503 removed outlier: 4.306A pdb=" N SER a 502 " --> pdb=" O LEU a 515 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N SER a 516 " --> pdb=" O LYS a 522 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS a 522 " --> pdb=" O SER a 516 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'a' and resid 500 through 503 removed outlier: 4.306A pdb=" N SER a 502 " --> pdb=" O LEU a 515 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N SER a 516 " --> pdb=" O LYS a 522 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS a 522 " --> pdb=" O SER a 516 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'a' and resid 530 through 531 removed outlier: 3.512A pdb=" N GLU a 534 " --> pdb=" O LEU a 531 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'a' and resid 550 through 551 Processing sheet with id=AL4, first strand: chain 'a' and resid 600 through 601 Processing sheet with id=AL5, first strand: chain 'a' and resid 613 through 617 Processing sheet with id=AL6, first strand: chain 'a' and resid 684 through 687 removed outlier: 4.481A pdb=" N ILE a 684 " --> pdb=" O GLU a 696 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLN a 686 " --> pdb=" O SER a 694 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER a 694 " --> pdb=" O GLN a 686 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'b' and resid 5 through 6 removed outlier: 3.568A pdb=" N GLY b 780 " --> pdb=" O ASN b 709 " (cutoff:3.500A) removed outlier: 3.510A pdb=" N GLY b 782 " --> pdb=" O TRP b 707 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG b 704 " --> pdb=" O VAL b 757 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'b' and resid 31 through 32 removed outlier: 3.585A pdb=" N PHE b 675 " --> pdb=" O SER b 770 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'b' and resid 31 through 32 removed outlier: 3.585A pdb=" N PHE b 675 " --> pdb=" O SER b 770 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N PHE b 716 " --> pdb=" O MET b 731 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 'b' and resid 34 through 35 Processing sheet with id=AM2, first strand: chain 'b' and resid 49 through 55 removed outlier: 5.522A pdb=" N PHE b 50 " --> pdb=" O ARG b 575 " (cutoff:3.500A) removed outlier: 5.955A pdb=" N ARG b 575 " --> pdb=" O PHE b 50 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN b 52 " --> pdb=" O LEU b 573 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N LEU b 573 " --> pdb=" O ASN b 52 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N THR b 571 " --> pdb=" O LEU b 54 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN b 555 " --> pdb=" O TYR b 562 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 'b' and resid 65 through 66 removed outlier: 4.402A pdb=" N VAL b 88 " --> pdb=" O LYS b 96 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 'b' and resid 69 through 72 removed outlier: 6.741A pdb=" N GLU b 75 " --> pdb=" O ARG b 71 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'b' and resid 116 through 120 Processing sheet with id=AM6, first strand: chain 'b' and resid 219 through 221 Processing sheet with id=AM7, first strand: chain 'b' and resid 176 through 178 removed outlier: 3.544A pdb=" N THR b 234 " --> pdb=" O HIS b 168 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'b' and resid 266 through 269 removed outlier: 3.813A pdb=" N ASP b 285 " --> pdb=" O VAL b 290 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL b 290 " --> pdb=" O ASP b 285 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'b' and resid 351 through 353 Processing sheet with id=AN1, first strand: chain 'b' and resid 405 through 407 Processing sheet with id=AN2, first strand: chain 'b' and resid 452 through 453 removed outlier: 3.565A pdb=" N VAL b 458 " --> pdb=" O TYR b 473 " (cutoff:3.500A) removed outlier: 3.933A pdb=" N SER b 469 " --> pdb=" O SER b 462 " (cutoff:3.500A) removed outlier: 3.717A pdb=" N ASN b 484 " --> pdb=" O TYR b 474 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'b' and resid 500 through 503 removed outlier: 4.306A pdb=" N SER b 502 " --> pdb=" O LEU b 515 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N SER b 516 " --> pdb=" O LYS b 522 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS b 522 " --> pdb=" O SER b 516 " (cutoff:3.500A) Processing sheet with id=AN4, first strand: chain 'b' and resid 500 through 503 removed outlier: 4.306A pdb=" N SER b 502 " --> pdb=" O LEU b 515 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N SER b 516 " --> pdb=" O LYS b 522 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS b 522 " --> pdb=" O SER b 516 " (cutoff:3.500A) Processing sheet with id=AN5, first strand: chain 'b' and resid 530 through 531 removed outlier: 3.512A pdb=" N GLU b 534 " --> pdb=" O LEU b 531 " (cutoff:3.500A) Processing sheet with id=AN6, first strand: chain 'b' and resid 550 through 551 Processing sheet with id=AN7, first strand: chain 'b' and resid 600 through 601 Processing sheet with id=AN8, first strand: chain 'b' and resid 613 through 617 Processing sheet with id=AN9, first strand: chain 'b' and resid 684 through 687 removed outlier: 4.482A pdb=" N ILE b 684 " --> pdb=" O GLU b 696 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLN b 686 " --> pdb=" O SER b 694 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER b 694 " --> pdb=" O GLN b 686 " (cutoff:3.500A) Processing sheet with id=AO1, first strand: chain 'c' and resid 5 through 6 removed outlier: 3.568A pdb=" N GLY c 780 " --> pdb=" O ASN c 709 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY c 782 " --> pdb=" O TRP c 707 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG c 704 " --> pdb=" O VAL c 757 " (cutoff:3.500A) Processing sheet with id=AO2, first strand: chain 'c' and resid 31 through 32 removed outlier: 3.584A pdb=" N PHE c 675 " --> pdb=" O SER c 770 " (cutoff:3.500A) Processing sheet with id=AO3, first strand: chain 'c' and resid 31 through 32 removed outlier: 3.584A pdb=" N PHE c 675 " --> pdb=" O SER c 770 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N PHE c 716 " --> pdb=" O MET c 731 " (cutoff:3.500A) Processing sheet with id=AO4, first strand: chain 'c' and resid 34 through 35 Processing sheet with id=AO5, first strand: chain 'c' and resid 49 through 55 removed outlier: 5.521A pdb=" N PHE c 50 " --> pdb=" O ARG c 575 " (cutoff:3.500A) removed outlier: 5.955A pdb=" N ARG c 575 " --> pdb=" O PHE c 50 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN c 52 " --> pdb=" O LEU c 573 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N LEU c 573 " --> pdb=" O ASN c 52 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N THR c 571 " --> pdb=" O LEU c 54 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN c 555 " --> pdb=" O TYR c 562 " (cutoff:3.500A) Processing sheet with id=AO6, first strand: chain 'c' and resid 65 through 66 removed outlier: 3.501A pdb=" N TYR c 65 " --> pdb=" O PHE c 81 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N VAL c 88 " --> pdb=" O LYS c 96 " (cutoff:3.500A) Processing sheet with id=AO7, first strand: chain 'c' and resid 69 through 72 removed outlier: 6.742A pdb=" N GLU c 75 " --> pdb=" O ARG c 71 " (cutoff:3.500A) Processing sheet with id=AO8, first strand: chain 'c' and resid 116 through 120 Processing sheet with id=AO9, first strand: chain 'c' and resid 219 through 221 Processing sheet with id=AP1, first strand: chain 'c' and resid 176 through 178 removed outlier: 3.544A pdb=" N THR c 234 " --> pdb=" O HIS c 168 " (cutoff:3.500A) Processing sheet with id=AP2, first strand: chain 'c' and resid 266 through 269 removed outlier: 3.812A pdb=" N ASP c 285 " --> pdb=" O VAL c 290 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N VAL c 290 " --> pdb=" O ASP c 285 " (cutoff:3.500A) Processing sheet with id=AP3, first strand: chain 'c' and resid 351 through 353 Processing sheet with id=AP4, first strand: chain 'c' and resid 405 through 407 Processing sheet with id=AP5, first strand: chain 'c' and resid 452 through 453 removed outlier: 3.565A pdb=" N VAL c 458 " --> pdb=" O TYR c 473 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER c 469 " --> pdb=" O SER c 462 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN c 484 " --> pdb=" O TYR c 474 " (cutoff:3.500A) Processing sheet with id=AP6, first strand: chain 'c' and resid 500 through 503 removed outlier: 4.306A pdb=" N SER c 502 " --> pdb=" O LEU c 515 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N SER c 516 " --> pdb=" O LYS c 522 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS c 522 " --> pdb=" O SER c 516 " (cutoff:3.500A) Processing sheet with id=AP7, first strand: chain 'c' and resid 500 through 503 removed outlier: 4.306A pdb=" N SER c 502 " --> pdb=" O LEU c 515 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N SER c 516 " --> pdb=" O LYS c 522 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS c 522 " --> pdb=" O SER c 516 " (cutoff:3.500A) Processing sheet with id=AP8, first strand: chain 'c' and resid 530 through 531 removed outlier: 3.513A pdb=" N GLU c 534 " --> pdb=" O LEU c 531 " (cutoff:3.500A) Processing sheet with id=AP9, first strand: chain 'c' and resid 550 through 551 Processing sheet with id=AQ1, first strand: chain 'c' and resid 600 through 601 Processing sheet with id=AQ2, first strand: chain 'c' and resid 613 through 617 Processing sheet with id=AQ3, first strand: chain 'c' and resid 684 through 687 removed outlier: 4.481A pdb=" N ILE c 684 " --> pdb=" O GLU c 696 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLN c 686 " --> pdb=" O SER c 694 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER c 694 " --> pdb=" O GLN c 686 " (cutoff:3.500A) Processing sheet with id=AQ4, first strand: chain 'd' and resid 5 through 6 removed outlier: 3.568A pdb=" N GLY d 780 " --> pdb=" O ASN d 709 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY d 782 " --> pdb=" O TRP d 707 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG d 704 " --> pdb=" O VAL d 757 " (cutoff:3.500A) Processing sheet with id=AQ5, first strand: chain 'd' and resid 31 through 32 removed outlier: 3.584A pdb=" N PHE d 675 " --> pdb=" O SER d 770 " (cutoff:3.500A) Processing sheet with id=AQ6, first strand: chain 'd' and resid 31 through 32 removed outlier: 3.584A pdb=" N PHE d 675 " --> pdb=" O SER d 770 " (cutoff:3.500A) removed outlier: 3.578A pdb=" N PHE d 716 " --> pdb=" O MET d 731 " (cutoff:3.500A) Processing sheet with id=AQ7, first strand: chain 'd' and resid 34 through 35 Processing sheet with id=AQ8, first strand: chain 'd' and resid 49 through 55 removed outlier: 5.522A pdb=" N PHE d 50 " --> pdb=" O ARG d 575 " (cutoff:3.500A) removed outlier: 5.955A pdb=" N ARG d 575 " --> pdb=" O PHE d 50 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN d 52 " --> pdb=" O LEU d 573 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N LEU d 573 " --> pdb=" O ASN d 52 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N THR d 571 " --> pdb=" O LEU d 54 " (cutoff:3.500A) removed outlier: 3.544A pdb=" N GLN d 555 " --> pdb=" O TYR d 562 " (cutoff:3.500A) Processing sheet with id=AQ9, first strand: chain 'd' and resid 65 through 66 removed outlier: 3.501A pdb=" N TYR d 65 " --> pdb=" O PHE d 81 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N VAL d 88 " --> pdb=" O LYS d 96 " (cutoff:3.500A) Processing sheet with id=AR1, first strand: chain 'd' and resid 69 through 72 removed outlier: 6.741A pdb=" N GLU d 75 " --> pdb=" O ARG d 71 " (cutoff:3.500A) Processing sheet with id=AR2, first strand: chain 'd' and resid 116 through 120 Processing sheet with id=AR3, first strand: chain 'd' and resid 219 through 221 Processing sheet with id=AR4, first strand: chain 'd' and resid 176 through 178 removed outlier: 3.544A pdb=" N THR d 234 " --> pdb=" O HIS d 168 " (cutoff:3.500A) Processing sheet with id=AR5, first strand: chain 'd' and resid 266 through 269 removed outlier: 3.812A pdb=" N ASP d 285 " --> pdb=" O VAL d 290 " (cutoff:3.500A) removed outlier: 3.985A pdb=" N VAL d 290 " --> pdb=" O ASP d 285 " (cutoff:3.500A) Processing sheet with id=AR6, first strand: chain 'd' and resid 351 through 353 Processing sheet with id=AR7, first strand: chain 'd' and resid 405 through 407 Processing sheet with id=AR8, first strand: chain 'd' and resid 452 through 453 removed outlier: 3.565A pdb=" N VAL d 458 " --> pdb=" O TYR d 473 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER d 469 " --> pdb=" O SER d 462 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN d 484 " --> pdb=" O TYR d 474 " (cutoff:3.500A) Processing sheet with id=AR9, first strand: chain 'd' and resid 500 through 503 removed outlier: 4.305A pdb=" N SER d 502 " --> pdb=" O LEU d 515 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N SER d 516 " --> pdb=" O LYS d 522 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS d 522 " --> pdb=" O SER d 516 " (cutoff:3.500A) Processing sheet with id=AS1, first strand: chain 'd' and resid 500 through 503 removed outlier: 4.305A pdb=" N SER d 502 " --> pdb=" O LEU d 515 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N SER d 516 " --> pdb=" O LYS d 522 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS d 522 " --> pdb=" O SER d 516 " (cutoff:3.500A) Processing sheet with id=AS2, first strand: chain 'd' and resid 530 through 531 removed outlier: 3.512A pdb=" N GLU d 534 " --> pdb=" O LEU d 531 " (cutoff:3.500A) Processing sheet with id=AS3, first strand: chain 'd' and resid 550 through 551 Processing sheet with id=AS4, first strand: chain 'd' and resid 600 through 601 Processing sheet with id=AS5, first strand: chain 'd' and resid 613 through 617 Processing sheet with id=AS6, first strand: chain 'd' and resid 684 through 687 removed outlier: 4.482A pdb=" N ILE d 684 " --> pdb=" O GLU d 696 " (cutoff:3.500A) removed outlier: 3.663A pdb=" N GLN d 686 " --> pdb=" O SER d 694 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER d 694 " --> pdb=" O GLN d 686 " (cutoff:3.500A) Processing sheet with id=AS7, first strand: chain 'e' and resid 5 through 6 removed outlier: 3.567A pdb=" N GLY e 780 " --> pdb=" O ASN e 709 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY e 782 " --> pdb=" O TRP e 707 " (cutoff:3.500A) removed outlier: 3.657A pdb=" N ARG e 704 " --> pdb=" O VAL e 757 " (cutoff:3.500A) Processing sheet with id=AS8, first strand: chain 'e' and resid 31 through 32 removed outlier: 3.584A pdb=" N PHE e 675 " --> pdb=" O SER e 770 " (cutoff:3.500A) Processing sheet with id=AS9, first strand: chain 'e' and resid 31 through 32 removed outlier: 3.584A pdb=" N PHE e 675 " --> pdb=" O SER e 770 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N PHE e 716 " --> pdb=" O MET e 731 " (cutoff:3.500A) Processing sheet with id=AT1, first strand: chain 'e' and resid 34 through 35 Processing sheet with id=AT2, first strand: chain 'e' and resid 49 through 55 removed outlier: 5.523A pdb=" N PHE e 50 " --> pdb=" O ARG e 575 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N ARG e 575 " --> pdb=" O PHE e 50 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN e 52 " --> pdb=" O LEU e 573 " (cutoff:3.500A) removed outlier: 3.993A pdb=" N LEU e 573 " --> pdb=" O ASN e 52 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N THR e 571 " --> pdb=" O LEU e 54 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN e 555 " --> pdb=" O TYR e 562 " (cutoff:3.500A) Processing sheet with id=AT3, first strand: chain 'e' and resid 65 through 66 removed outlier: 3.501A pdb=" N TYR e 65 " --> pdb=" O PHE e 81 " (cutoff:3.500A) removed outlier: 4.402A pdb=" N VAL e 88 " --> pdb=" O LYS e 96 " (cutoff:3.500A) Processing sheet with id=AT4, first strand: chain 'e' and resid 69 through 72 removed outlier: 6.742A pdb=" N GLU e 75 " --> pdb=" O ARG e 71 " (cutoff:3.500A) Processing sheet with id=AT5, first strand: chain 'e' and resid 116 through 120 Processing sheet with id=AT6, first strand: chain 'e' and resid 219 through 221 Processing sheet with id=AT7, first strand: chain 'e' and resid 176 through 178 removed outlier: 3.544A pdb=" N THR e 234 " --> pdb=" O HIS e 168 " (cutoff:3.500A) Processing sheet with id=AT8, first strand: chain 'e' and resid 266 through 269 removed outlier: 3.813A pdb=" N ASP e 285 " --> pdb=" O VAL e 290 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL e 290 " --> pdb=" O ASP e 285 " (cutoff:3.500A) Processing sheet with id=AT9, first strand: chain 'e' and resid 351 through 353 Processing sheet with id=AU1, first strand: chain 'e' and resid 405 through 407 Processing sheet with id=AU2, first strand: chain 'e' and resid 452 through 453 removed outlier: 3.565A pdb=" N VAL e 458 " --> pdb=" O TYR e 473 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER e 469 " --> pdb=" O SER e 462 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN e 484 " --> pdb=" O TYR e 474 " (cutoff:3.500A) Processing sheet with id=AU3, first strand: chain 'e' and resid 500 through 503 removed outlier: 4.305A pdb=" N SER e 502 " --> pdb=" O LEU e 515 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N SER e 516 " --> pdb=" O LYS e 522 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS e 522 " --> pdb=" O SER e 516 " (cutoff:3.500A) Processing sheet with id=AU4, first strand: chain 'e' and resid 500 through 503 removed outlier: 4.305A pdb=" N SER e 502 " --> pdb=" O LEU e 515 " (cutoff:3.500A) removed outlier: 4.664A pdb=" N SER e 516 " --> pdb=" O LYS e 522 " (cutoff:3.500A) removed outlier: 6.128A pdb=" N LYS e 522 " --> pdb=" O SER e 516 " (cutoff:3.500A) Processing sheet with id=AU5, first strand: chain 'e' and resid 530 through 531 removed outlier: 3.512A pdb=" N GLU e 534 " --> pdb=" O LEU e 531 " (cutoff:3.500A) Processing sheet with id=AU6, first strand: chain 'e' and resid 550 through 551 Processing sheet with id=AU7, first strand: chain 'e' and resid 600 through 601 Processing sheet with id=AU8, first strand: chain 'e' and resid 613 through 617 Processing sheet with id=AU9, first strand: chain 'e' and resid 684 through 687 removed outlier: 4.482A pdb=" N ILE e 684 " --> pdb=" O GLU e 696 " (cutoff:3.500A) removed outlier: 3.664A pdb=" N GLN e 686 " --> pdb=" O SER e 694 " (cutoff:3.500A) removed outlier: 3.650A pdb=" N SER e 694 " --> pdb=" O GLN e 686 " (cutoff:3.500A) Processing sheet with id=AV1, first strand: chain 'f' and resid 5 through 6 removed outlier: 3.568A pdb=" N GLY f 780 " --> pdb=" O ASN f 709 " (cutoff:3.500A) removed outlier: 3.511A pdb=" N GLY f 782 " --> pdb=" O TRP f 707 " (cutoff:3.500A) removed outlier: 3.658A pdb=" N ARG f 704 " --> pdb=" O VAL f 757 " (cutoff:3.500A) Processing sheet with id=AV2, first strand: chain 'f' and resid 31 through 32 removed outlier: 3.585A pdb=" N PHE f 675 " --> pdb=" O SER f 770 " (cutoff:3.500A) Processing sheet with id=AV3, first strand: chain 'f' and resid 31 through 32 removed outlier: 3.585A pdb=" N PHE f 675 " --> pdb=" O SER f 770 " (cutoff:3.500A) removed outlier: 3.577A pdb=" N PHE f 716 " --> pdb=" O MET f 731 " (cutoff:3.500A) Processing sheet with id=AV4, first strand: chain 'f' and resid 34 through 35 Processing sheet with id=AV5, first strand: chain 'f' and resid 49 through 55 removed outlier: 5.522A pdb=" N PHE f 50 " --> pdb=" O ARG f 575 " (cutoff:3.500A) removed outlier: 5.956A pdb=" N ARG f 575 " --> pdb=" O PHE f 50 " (cutoff:3.500A) removed outlier: 4.533A pdb=" N ASN f 52 " --> pdb=" O LEU f 573 " (cutoff:3.500A) removed outlier: 3.992A pdb=" N LEU f 573 " --> pdb=" O ASN f 52 " (cutoff:3.500A) removed outlier: 6.746A pdb=" N THR f 571 " --> pdb=" O LEU f 54 " (cutoff:3.500A) removed outlier: 3.543A pdb=" N GLN f 555 " --> pdb=" O TYR f 562 " (cutoff:3.500A) Processing sheet with id=AV6, first strand: chain 'f' and resid 65 through 66 removed outlier: 3.500A pdb=" N TYR f 65 " --> pdb=" O PHE f 81 " (cutoff:3.500A) removed outlier: 4.401A pdb=" N VAL f 88 " --> pdb=" O LYS f 96 " (cutoff:3.500A) Processing sheet with id=AV7, first strand: chain 'f' and resid 69 through 72 removed outlier: 6.741A pdb=" N GLU f 75 " --> pdb=" O ARG f 71 " (cutoff:3.500A) Processing sheet with id=AV8, first strand: chain 'f' and resid 116 through 120 Processing sheet with id=AV9, first strand: chain 'f' and resid 219 through 221 Processing sheet with id=AW1, first strand: chain 'f' and resid 176 through 178 removed outlier: 3.543A pdb=" N THR f 234 " --> pdb=" O HIS f 168 " (cutoff:3.500A) Processing sheet with id=AW2, first strand: chain 'f' and resid 266 through 269 removed outlier: 3.814A pdb=" N ASP f 285 " --> pdb=" O VAL f 290 " (cutoff:3.500A) removed outlier: 3.986A pdb=" N VAL f 290 " --> pdb=" O ASP f 285 " (cutoff:3.500A) Processing sheet with id=AW3, first strand: chain 'f' and resid 351 through 353 Processing sheet with id=AW4, first strand: chain 'f' and resid 405 through 407 Processing sheet with id=AW5, first strand: chain 'f' and resid 452 through 453 removed outlier: 3.565A pdb=" N VAL f 458 " --> pdb=" O TYR f 473 " (cutoff:3.500A) removed outlier: 3.932A pdb=" N SER f 469 " --> pdb=" O SER f 462 " (cutoff:3.500A) removed outlier: 3.718A pdb=" N ASN f 484 " --> pdb=" O TYR f 474 " (cutoff:3.500A) Processing sheet with id=AW6, first strand: chain 'f' and resid 500 through 503 removed outlier: 4.306A pdb=" N SER f 502 " --> pdb=" O LEU f 515 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N SER f 516 " --> pdb=" O LYS f 522 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N LYS f 522 " --> pdb=" O SER f 516 " (cutoff:3.500A) Processing sheet with id=AW7, first strand: chain 'f' and resid 500 through 503 removed outlier: 4.306A pdb=" N SER f 502 " --> pdb=" O LEU f 515 " (cutoff:3.500A) removed outlier: 4.665A pdb=" N SER f 516 " --> pdb=" O LYS f 522 " (cutoff:3.500A) removed outlier: 6.129A pdb=" N LYS f 522 " --> pdb=" O SER f 516 " (cutoff:3.500A) Processing sheet with id=AW8, first strand: chain 'f' and resid 530 through 531 removed outlier: 3.512A pdb=" N GLU f 534 " --> pdb=" O LEU f 531 " (cutoff:3.500A) Processing sheet with id=AW9, first strand: chain 'f' and resid 550 through 551 Processing sheet with id=AX1, first strand: chain 'f' and resid 600 through 601 Processing sheet with id=AX2, first strand: chain 'f' and resid 613 through 617 Processing sheet with id=AX3, first strand: chain 'f' and resid 684 through 687 removed outlier: 4.482A pdb=" N ILE f 684 " --> pdb=" O GLU f 696 " (cutoff:3.500A) removed outlier: 3.665A pdb=" N GLN f 686 " --> pdb=" O SER f 694 " (cutoff:3.500A) removed outlier: 3.651A pdb=" N SER f 694 " --> pdb=" O GLN f 686 " (cutoff:3.500A) 3971 hydrogen bonds defined for protein. 11148 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: 52.42 Time building geometry restraints manager: 34.34 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.16 - 1.29: 17643 1.29 - 1.43: 27561 1.43 - 1.57: 57056 1.57 - 1.71: 112 1.71 - 1.85: 678 Bond restraints: 103050 Sorted by residual: bond pdb=" N THR G 312 " pdb=" CA THR G 312 " ideal model delta sigma weight residual 1.458 1.308 0.150 1.26e-02 6.30e+03 1.42e+02 bond pdb=" N THR E 312 " pdb=" CA THR E 312 " ideal model delta sigma weight residual 1.458 1.308 0.150 1.26e-02 6.30e+03 1.42e+02 bond pdb=" N THR J 312 " pdb=" CA THR J 312 " ideal model delta sigma weight residual 1.458 1.308 0.150 1.26e-02 6.30e+03 1.42e+02 bond pdb=" N THR I 312 " pdb=" CA THR I 312 " ideal model delta sigma weight residual 1.458 1.308 0.150 1.26e-02 6.30e+03 1.42e+02 bond pdb=" N THR L 312 " pdb=" CA THR L 312 " ideal model delta sigma weight residual 1.458 1.309 0.150 1.26e-02 6.30e+03 1.42e+02 ... (remaining 103045 not shown) Histogram of bond angle deviations from ideal: 88.02 - 97.23: 43 97.23 - 106.44: 3520 106.44 - 115.65: 60631 115.65 - 124.87: 73410 124.87 - 134.08: 2190 Bond angle restraints: 139794 Sorted by residual: angle pdb=" C PRO L 302 " pdb=" CA PRO L 302 " pdb=" CB PRO L 302 " ideal model delta sigma weight residual 111.85 99.02 12.83 1.42e+00 4.96e-01 8.16e+01 angle pdb=" C PRO E 302 " pdb=" CA PRO E 302 " pdb=" CB PRO E 302 " ideal model delta sigma weight residual 111.85 99.05 12.80 1.42e+00 4.96e-01 8.12e+01 angle pdb=" C PRO B 302 " pdb=" CA PRO B 302 " pdb=" CB PRO B 302 " ideal model delta sigma weight residual 111.85 99.05 12.80 1.42e+00 4.96e-01 8.12e+01 angle pdb=" C PRO H 302 " pdb=" CA PRO H 302 " pdb=" CB PRO H 302 " ideal model delta sigma weight residual 111.85 99.05 12.80 1.42e+00 4.96e-01 8.12e+01 angle pdb=" C PRO F 302 " pdb=" CA PRO F 302 " pdb=" CB PRO F 302 " ideal model delta sigma weight residual 111.85 99.06 12.79 1.42e+00 4.96e-01 8.11e+01 ... (remaining 139789 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.52: 57712 17.52 - 35.05: 3559 35.05 - 52.57: 761 52.57 - 70.10: 68 70.10 - 87.62: 54 Dihedral angle restraints: 62154 sinusoidal: 25020 harmonic: 37134 Sorted by residual: dihedral pdb=" CB CYS S 133 " pdb=" SG CYS S 133 " pdb=" SG CYS S 171 " pdb=" CB CYS S 171 " ideal model delta sinusoidal sigma weight residual 93.00 -179.38 -87.62 1 1.00e+01 1.00e-02 9.20e+01 dihedral pdb=" CB CYS M 133 " pdb=" SG CYS M 133 " pdb=" SG CYS M 171 " pdb=" CB CYS M 171 " ideal model delta sinusoidal sigma weight residual 93.00 -179.44 -87.56 1 1.00e+01 1.00e-02 9.19e+01 dihedral pdb=" CB CYS U 133 " pdb=" SG CYS U 133 " pdb=" SG CYS U 171 " pdb=" CB CYS U 171 " ideal model delta sinusoidal sigma weight residual 93.00 178.36 -85.36 1 1.00e+01 1.00e-02 8.82e+01 ... (remaining 62151 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.103: 11597 0.103 - 0.207: 2811 0.207 - 0.310: 738 0.310 - 0.413: 208 0.413 - 0.517: 36 Chirality restraints: 15390 Sorted by residual: chirality pdb=" CA GLN B 307 " pdb=" N GLN B 307 " pdb=" C GLN B 307 " pdb=" CB GLN B 307 " both_signs ideal model delta sigma weight residual False 2.51 1.99 0.52 2.00e-01 2.50e+01 6.68e+00 chirality pdb=" CA GLN I 307 " pdb=" N GLN I 307 " pdb=" C GLN I 307 " pdb=" CB GLN I 307 " both_signs ideal model delta sigma weight residual False 2.51 1.99 0.52 2.00e-01 2.50e+01 6.67e+00 chirality pdb=" CA GLN E 307 " pdb=" N GLN E 307 " pdb=" C GLN E 307 " pdb=" CB GLN E 307 " both_signs ideal model delta sigma weight residual False 2.51 1.99 0.52 2.00e-01 2.50e+01 6.66e+00 ... (remaining 15387 not shown) Planarity restraints: 18420 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CB TRP D 58 " -0.027 2.00e-02 2.50e+03 3.91e-02 3.82e+01 pdb=" CG TRP D 58 " 0.018 2.00e-02 2.50e+03 pdb=" CD1 TRP D 58 " 0.057 2.00e-02 2.50e+03 pdb=" CD2 TRP D 58 " -0.040 2.00e-02 2.50e+03 pdb=" NE1 TRP D 58 " 0.025 2.00e-02 2.50e+03 pdb=" CE2 TRP D 58 " -0.070 2.00e-02 2.50e+03 pdb=" CE3 TRP D 58 " -0.005 2.00e-02 2.50e+03 pdb=" CZ2 TRP D 58 " -0.026 2.00e-02 2.50e+03 pdb=" CZ3 TRP D 58 " 0.053 2.00e-02 2.50e+03 pdb=" CH2 TRP D 58 " 0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP E 58 " 0.027 2.00e-02 2.50e+03 3.91e-02 3.82e+01 pdb=" CG TRP E 58 " -0.018 2.00e-02 2.50e+03 pdb=" CD1 TRP E 58 " -0.057 2.00e-02 2.50e+03 pdb=" CD2 TRP E 58 " 0.040 2.00e-02 2.50e+03 pdb=" NE1 TRP E 58 " -0.025 2.00e-02 2.50e+03 pdb=" CE2 TRP E 58 " 0.070 2.00e-02 2.50e+03 pdb=" CE3 TRP E 58 " 0.005 2.00e-02 2.50e+03 pdb=" CZ2 TRP E 58 " 0.026 2.00e-02 2.50e+03 pdb=" CZ3 TRP E 58 " -0.053 2.00e-02 2.50e+03 pdb=" CH2 TRP E 58 " -0.015 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CB TRP K 58 " -0.027 2.00e-02 2.50e+03 3.91e-02 3.82e+01 pdb=" CG TRP K 58 " 0.018 2.00e-02 2.50e+03 pdb=" CD1 TRP K 58 " 0.057 2.00e-02 2.50e+03 pdb=" CD2 TRP K 58 " -0.040 2.00e-02 2.50e+03 pdb=" NE1 TRP K 58 " 0.025 2.00e-02 2.50e+03 pdb=" CE2 TRP K 58 " -0.070 2.00e-02 2.50e+03 pdb=" CE3 TRP K 58 " -0.005 2.00e-02 2.50e+03 pdb=" CZ2 TRP K 58 " -0.026 2.00e-02 2.50e+03 pdb=" CZ3 TRP K 58 " 0.053 2.00e-02 2.50e+03 pdb=" CH2 TRP K 58 " 0.015 2.00e-02 2.50e+03 ... (remaining 18417 not shown) Histogram of nonbonded interaction distances: 1.28 - 2.01: 54 2.01 - 2.73: 10648 2.73 - 3.45: 138435 3.45 - 4.18: 239275 4.18 - 4.90: 414186 Nonbonded interactions: 802598 Sorted by model distance: nonbonded pdb=" O PHE S 150 " pdb=" NE ARG a 704 " model vdw 1.283 2.520 nonbonded pdb=" O PHE M 150 " pdb=" NE ARG d 704 " model vdw 1.289 2.520 nonbonded pdb=" O PHE Q 150 " pdb=" NE ARG f 704 " model vdw 1.291 2.520 nonbonded pdb=" O PHE W 150 " pdb=" NE ARG b 704 " model vdw 1.298 2.520 nonbonded pdb=" CB ALA R 153 " pdb=" CD1 LEU f 788 " model vdw 1.351 3.880 ... (remaining 802593 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain 'A' selection = chain 'B' selection = chain 'C' selection = chain 'D' selection = chain 'E' selection = chain 'F' selection = chain 'G' selection = chain 'H' selection = chain 'I' selection = chain 'J' selection = chain 'K' selection = chain 'L' } ncs_group { reference = chain 'M' selection = (chain 'N' and resid 7 through 196) selection = chain 'O' selection = (chain 'P' and resid 7 through 196) selection = chain 'Q' selection = (chain 'R' and resid 7 through 196) selection = chain 'S' selection = (chain 'T' and resid 7 through 196) selection = chain 'U' selection = (chain 'V' and resid 7 through 196) selection = chain 'W' selection = (chain 'X' and resid 7 through 196) } ncs_group { reference = chain 'a' selection = chain 'b' selection = chain 'c' selection = chain 'd' selection = chain 'e' selection = chain 'f' } 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=0.10 max=1.00 mean=0.96 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: 2.520 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.100 Extract box with map and model: 13.250 Check model and map are aligned: 1.160 Set scattering table: 0.720 Process input model: 219.960 Find NCS groups from input model: 5.770 Set up NCS constraints: 0.700 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: 0.030 Load rotamer database and sin/cos tables:2.320 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 246.530 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7766 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 : 0.016 0.150 103050 Z= 1.026 Angle : 1.509 13.568 139794 Z= 0.866 Chirality : 0.103 0.517 15390 Planarity : 0.009 0.082 18420 Dihedral : 12.186 76.295 38340 Min Nonbonded Distance : 1.283 Molprobity Statistics. All-atom Clashscore : 16.56 Ramachandran Plot: Outliers : 0.05 % Allowed : 11.93 % Favored : 88.02 % Rotamer: Outliers : 1.64 % Allowed : 6.99 % Favored : 91.37 % Cbeta Deviations : 0.40 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 2.22 % Twisted General : 0.25 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.23 (0.06), residues: 12714 helix: -2.26 (0.07), residues: 3402 sheet: -2.46 (0.09), residues: 2610 loop : -3.33 (0.06), residues: 6702 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.075 0.008 TRP e 324 HIS 0.009 0.002 HIS a 617 PHE 0.043 0.006 PHE H 131 TYR 0.041 0.006 TYR J 272 ARG 0.035 0.002 ARG H 309 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3586 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 180 poor density : 3406 time to evaluate : 8.792 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 42 LEU cc_start: 0.8960 (OUTLIER) cc_final: 0.8716 (tt) REVERT: A 64 ARG cc_start: 0.8398 (ttp-110) cc_final: 0.7789 (mtp85) REVERT: A 78 PHE cc_start: 0.9202 (m-80) cc_final: 0.8772 (m-80) REVERT: A 157 PRO cc_start: 0.8948 (Cg_endo) cc_final: 0.8590 (Cg_exo) REVERT: A 173 PHE cc_start: 0.8863 (OUTLIER) cc_final: 0.8378 (m-80) REVERT: A 466 ILE cc_start: 0.5423 (OUTLIER) cc_final: 0.4700 (mt) REVERT: B 116 ILE cc_start: 0.8527 (tt) cc_final: 0.8241 (tp) REVERT: B 118 MET cc_start: 0.7569 (mmm) cc_final: 0.7236 (tpp) REVERT: B 192 GLU cc_start: 0.8513 (tt0) cc_final: 0.8280 (mm-30) REVERT: B 394 GLN cc_start: 0.8607 (tt0) cc_final: 0.8162 (tm-30) REVERT: C 56 THR cc_start: 0.9548 (t) cc_final: 0.9326 (p) REVERT: C 59 GLN cc_start: 0.8958 (pp30) cc_final: 0.8611 (pp30) REVERT: C 64 ARG cc_start: 0.8480 (ttp-110) cc_final: 0.7929 (mtp85) REVERT: C 78 PHE cc_start: 0.9151 (m-80) cc_final: 0.8825 (m-80) REVERT: C 118 MET cc_start: 0.8055 (mmm) cc_final: 0.7792 (mmm) REVERT: C 155 TYR cc_start: 0.9051 (t80) cc_final: 0.8845 (t80) REVERT: C 157 PRO cc_start: 0.8885 (Cg_endo) cc_final: 0.8324 (Cg_exo) REVERT: C 187 PHE cc_start: 0.8789 (t80) cc_final: 0.8586 (t80) REVERT: C 198 VAL cc_start: 0.9073 (t) cc_final: 0.8769 (p) REVERT: C 370 THR cc_start: 0.8448 (OUTLIER) cc_final: 0.8237 (t) REVERT: C 465 MET cc_start: 0.6107 (ttp) cc_final: 0.5775 (ttp) REVERT: C 466 ILE cc_start: 0.5212 (OUTLIER) cc_final: 0.3992 (mt) REVERT: C 472 ASN cc_start: 0.7775 (t0) cc_final: 0.7320 (t0) REVERT: D 112 MET cc_start: 0.8458 (tpt) cc_final: 0.8220 (tpt) REVERT: D 118 MET cc_start: 0.7498 (mmm) cc_final: 0.7187 (tpp) REVERT: D 192 GLU cc_start: 0.8347 (tt0) cc_final: 0.7889 (mp0) REVERT: D 214 TYR cc_start: 0.9074 (m-80) cc_final: 0.8811 (m-10) REVERT: D 256 MET cc_start: 0.8672 (tpp) cc_final: 0.8354 (tpp) REVERT: D 291 MET cc_start: 0.9171 (mmt) cc_final: 0.8941 (mmt) REVERT: D 388 VAL cc_start: 0.8608 (t) cc_final: 0.8294 (m) REVERT: E 64 ARG cc_start: 0.8479 (ttp-110) cc_final: 0.7956 (mtp85) REVERT: E 78 PHE cc_start: 0.9179 (m-80) cc_final: 0.8734 (m-80) REVERT: E 85 ARG cc_start: 0.6561 (ttt90) cc_final: 0.6234 (mmm-85) REVERT: E 157 PRO cc_start: 0.8834 (Cg_endo) cc_final: 0.8448 (Cg_exo) REVERT: E 162 ARG cc_start: 0.8295 (ptp-110) cc_final: 0.8077 (ptp-110) REVERT: E 173 PHE cc_start: 0.8857 (OUTLIER) cc_final: 0.8594 (m-80) REVERT: E 214 TYR cc_start: 0.9052 (m-80) cc_final: 0.8659 (m-10) REVERT: E 254 ILE cc_start: 0.9104 (mp) cc_final: 0.8838 (tp) REVERT: E 320 VAL cc_start: 0.9286 (p) cc_final: 0.9050 (m) REVERT: E 370 THR cc_start: 0.8403 (OUTLIER) cc_final: 0.8149 (t) REVERT: E 389 TYR cc_start: 0.8719 (t80) cc_final: 0.8153 (t80) REVERT: E 430 LEU cc_start: 0.8703 (mt) cc_final: 0.8390 (tp) REVERT: E 443 GLU cc_start: 0.7684 (tt0) cc_final: 0.7238 (pt0) REVERT: E 461 ILE cc_start: 0.7767 (tp) cc_final: 0.7528 (mt) REVERT: E 465 MET cc_start: 0.6354 (ttp) cc_final: 0.6101 (ttt) REVERT: E 466 ILE cc_start: 0.5510 (OUTLIER) cc_final: 0.4142 (mt) REVERT: F 28 GLU cc_start: 0.8446 (tt0) cc_final: 0.8185 (tt0) REVERT: F 37 TYR cc_start: 0.8802 (m-80) cc_final: 0.8488 (m-80) REVERT: F 116 ILE cc_start: 0.8705 (tt) cc_final: 0.8457 (tp) REVERT: F 118 MET cc_start: 0.7743 (mmm) cc_final: 0.7419 (tpp) REVERT: F 147 LEU cc_start: 0.8599 (pt) cc_final: 0.8370 (pp) REVERT: F 192 GLU cc_start: 0.8367 (tt0) cc_final: 0.8039 (mp0) REVERT: F 235 MET cc_start: 0.7577 (ttp) cc_final: 0.7374 (ptm) REVERT: F 256 MET cc_start: 0.8713 (tpp) cc_final: 0.8509 (tpp) REVERT: F 379 SER cc_start: 0.8368 (t) cc_final: 0.8081 (p) REVERT: F 389 TYR cc_start: 0.8808 (t80) cc_final: 0.8587 (t80) REVERT: G 59 GLN cc_start: 0.8824 (pp30) cc_final: 0.8393 (pp30) REVERT: G 64 ARG cc_start: 0.8393 (ttp-110) cc_final: 0.7802 (mtp85) REVERT: G 78 PHE cc_start: 0.9199 (m-80) cc_final: 0.8774 (m-80) REVERT: G 155 TYR cc_start: 0.8926 (t80) cc_final: 0.8703 (t80) REVERT: G 157 PRO cc_start: 0.8935 (Cg_endo) cc_final: 0.8483 (Cg_exo) REVERT: G 254 ILE cc_start: 0.9165 (mp) cc_final: 0.8916 (tp) REVERT: G 455 MET cc_start: 0.4697 (tpt) cc_final: 0.3672 (tpp) REVERT: G 465 MET cc_start: 0.6532 (ttp) cc_final: 0.6317 (ttp) REVERT: G 466 ILE cc_start: 0.5087 (OUTLIER) cc_final: 0.3975 (mt) REVERT: H 116 ILE cc_start: 0.8457 (tt) cc_final: 0.8162 (tp) REVERT: H 118 MET cc_start: 0.7588 (mmm) cc_final: 0.7230 (tpp) REVERT: H 192 GLU cc_start: 0.8513 (tt0) cc_final: 0.8303 (mm-30) REVERT: H 394 GLN cc_start: 0.8612 (tt0) cc_final: 0.8175 (tm-30) REVERT: I 56 THR cc_start: 0.9547 (t) cc_final: 0.9327 (p) REVERT: I 64 ARG cc_start: 0.8472 (ttp-110) cc_final: 0.7913 (mtp85) REVERT: I 78 PHE cc_start: 0.9200 (m-80) cc_final: 0.8883 (m-80) REVERT: I 118 MET cc_start: 0.8113 (mmm) cc_final: 0.7852 (mmm) REVERT: I 155 TYR cc_start: 0.9042 (t80) cc_final: 0.8797 (t80) REVERT: I 157 PRO cc_start: 0.8876 (Cg_endo) cc_final: 0.8385 (Cg_exo) REVERT: I 198 VAL cc_start: 0.9101 (t) cc_final: 0.8816 (p) REVERT: I 370 THR cc_start: 0.8437 (OUTLIER) cc_final: 0.8232 (t) REVERT: I 389 TYR cc_start: 0.8748 (t80) cc_final: 0.8429 (t80) REVERT: I 465 MET cc_start: 0.6167 (ttp) cc_final: 0.5954 (ttp) REVERT: I 466 ILE cc_start: 0.5181 (OUTLIER) cc_final: 0.4016 (mt) REVERT: I 472 ASN cc_start: 0.7771 (t0) cc_final: 0.7373 (t0) REVERT: J 112 MET cc_start: 0.8365 (tpt) cc_final: 0.8097 (tpt) REVERT: J 118 MET cc_start: 0.7446 (mmm) cc_final: 0.7127 (tpp) REVERT: J 192 GLU cc_start: 0.8342 (tt0) cc_final: 0.7831 (mp0) REVERT: J 256 MET cc_start: 0.8716 (tpp) cc_final: 0.8384 (tpp) REVERT: J 291 MET cc_start: 0.9204 (mmt) cc_final: 0.8968 (mmt) REVERT: J 388 VAL cc_start: 0.8574 (t) cc_final: 0.8255 (m) REVERT: J 389 TYR cc_start: 0.8723 (t80) cc_final: 0.8502 (t80) REVERT: K 64 ARG cc_start: 0.8480 (ttp-110) cc_final: 0.7957 (mtp85) REVERT: K 78 PHE cc_start: 0.9187 (m-80) cc_final: 0.8720 (m-80) REVERT: K 85 ARG cc_start: 0.6454 (ttt90) cc_final: 0.6131 (mmm-85) REVERT: K 157 PRO cc_start: 0.8818 (Cg_endo) cc_final: 0.8444 (Cg_exo) REVERT: K 173 PHE cc_start: 0.8844 (OUTLIER) cc_final: 0.8515 (m-80) REVERT: K 214 TYR cc_start: 0.9043 (m-80) cc_final: 0.8569 (m-10) REVERT: K 254 ILE cc_start: 0.9107 (mp) cc_final: 0.8854 (tp) REVERT: K 320 VAL cc_start: 0.9287 (p) cc_final: 0.9050 (m) REVERT: K 370 THR cc_start: 0.8432 (OUTLIER) cc_final: 0.8231 (t) REVERT: K 430 LEU cc_start: 0.8682 (mt) cc_final: 0.8394 (tp) REVERT: K 443 GLU cc_start: 0.7683 (tt0) cc_final: 0.7241 (pt0) REVERT: K 461 ILE cc_start: 0.7762 (tp) cc_final: 0.7542 (mt) REVERT: K 465 MET cc_start: 0.6422 (ttp) cc_final: 0.6052 (ttt) REVERT: K 466 ILE cc_start: 0.5499 (OUTLIER) cc_final: 0.4158 (mt) REVERT: L 28 GLU cc_start: 0.8445 (tt0) cc_final: 0.8189 (tt0) REVERT: L 37 TYR cc_start: 0.8790 (m-80) cc_final: 0.8464 (m-80) REVERT: L 84 MET cc_start: 0.8670 (pmm) cc_final: 0.8454 (ptp) REVERT: L 116 ILE cc_start: 0.8689 (tt) cc_final: 0.8438 (tp) REVERT: L 118 MET cc_start: 0.7719 (mmm) cc_final: 0.7368 (tpp) REVERT: L 147 LEU cc_start: 0.8610 (pt) cc_final: 0.8395 (pp) REVERT: L 159 LYS cc_start: 0.8255 (mttt) cc_final: 0.8035 (ttmm) REVERT: L 192 GLU cc_start: 0.8363 (tt0) cc_final: 0.7904 (mp0) REVERT: L 379 SER cc_start: 0.8366 (t) cc_final: 0.8072 (p) REVERT: L 389 TYR cc_start: 0.8770 (t80) cc_final: 0.8547 (t80) REVERT: M 52 ARG cc_start: 0.7944 (ttm-80) cc_final: 0.7716 (mtp85) REVERT: M 85 LEU cc_start: 0.8568 (OUTLIER) cc_final: 0.8265 (tt) REVERT: M 108 SER cc_start: 0.8686 (t) cc_final: 0.8473 (t) REVERT: M 172 MET cc_start: 0.7840 (mmm) cc_final: 0.7583 (mmt) REVERT: M 175 GLU cc_start: 0.7846 (tm-30) cc_final: 0.7477 (tm-30) REVERT: M 177 ASP cc_start: 0.7728 (t0) cc_final: 0.7449 (t0) REVERT: N 39 ASP cc_start: 0.8185 (m-30) cc_final: 0.7966 (m-30) REVERT: N 53 GLN cc_start: 0.8072 (tm130) cc_final: 0.7627 (tm-30) REVERT: N 88 MET cc_start: 0.8217 (mtm) cc_final: 0.7831 (mtp) REVERT: N 111 ASP cc_start: 0.8923 (t0) cc_final: 0.8700 (p0) REVERT: N 122 ILE cc_start: 0.8148 (mt) cc_final: 0.7779 (tt) REVERT: N 172 MET cc_start: 0.7914 (mmm) cc_final: 0.7662 (tpp) REVERT: O 53 GLN cc_start: 0.8032 (tm130) cc_final: 0.7772 (tm-30) REVERT: O 60 THR cc_start: 0.8678 (p) cc_final: 0.7978 (m) REVERT: O 85 LEU cc_start: 0.8491 (OUTLIER) cc_final: 0.8137 (tp) REVERT: O 177 ASP cc_start: 0.7760 (t0) cc_final: 0.7064 (t0) REVERT: P 54 ILE cc_start: 0.8522 (tp) cc_final: 0.8180 (tt) REVERT: P 60 THR cc_start: 0.8815 (p) cc_final: 0.8612 (t) REVERT: P 85 LEU cc_start: 0.9054 (OUTLIER) cc_final: 0.8773 (tp) REVERT: P 172 MET cc_start: 0.7838 (mmm) cc_final: 0.7596 (tpp) REVERT: Q 20 ILE cc_start: 0.8860 (mm) cc_final: 0.8632 (mt) REVERT: Q 53 GLN cc_start: 0.8210 (tm130) cc_final: 0.7928 (tm-30) REVERT: Q 60 THR cc_start: 0.8737 (p) cc_final: 0.8414 (m) REVERT: Q 76 ASN cc_start: 0.8619 (t160) cc_final: 0.7964 (t0) REVERT: Q 85 LEU cc_start: 0.8382 (OUTLIER) cc_final: 0.8155 (tt) REVERT: Q 130 MET cc_start: 0.7944 (mmm) cc_final: 0.7679 (mtp) REVERT: R 60 THR cc_start: 0.8225 (p) cc_final: 0.7179 (m) REVERT: R 82 ASP cc_start: 0.8689 (t70) cc_final: 0.8455 (t70) REVERT: R 85 LEU cc_start: 0.9037 (OUTLIER) cc_final: 0.8765 (tp) REVERT: R 130 MET cc_start: 0.8089 (mmm) cc_final: 0.7708 (mtp) REVERT: R 172 MET cc_start: 0.7953 (mmm) cc_final: 0.7721 (tpp) REVERT: S 85 LEU cc_start: 0.8567 (OUTLIER) cc_final: 0.8235 (tt) REVERT: S 108 SER cc_start: 0.8680 (t) cc_final: 0.8468 (t) REVERT: S 172 MET cc_start: 0.7847 (mmm) cc_final: 0.7582 (mmt) REVERT: S 175 GLU cc_start: 0.7867 (tm-30) cc_final: 0.7519 (tm-30) REVERT: S 177 ASP cc_start: 0.7727 (t0) cc_final: 0.7444 (t0) REVERT: T 39 ASP cc_start: 0.8245 (m-30) cc_final: 0.8008 (m-30) REVERT: T 53 GLN cc_start: 0.8076 (tm130) cc_final: 0.7663 (tm-30) REVERT: T 111 ASP cc_start: 0.8912 (t0) cc_final: 0.8690 (p0) REVERT: T 122 ILE cc_start: 0.8151 (mt) cc_final: 0.7793 (tt) REVERT: T 172 MET cc_start: 0.7923 (mmm) cc_final: 0.7674 (tpp) REVERT: U 60 THR cc_start: 0.8665 (p) cc_final: 0.8233 (m) REVERT: U 85 LEU cc_start: 0.8485 (OUTLIER) cc_final: 0.8126 (tp) REVERT: V 51 ASN cc_start: 0.8292 (t0) cc_final: 0.7981 (t0) REVERT: V 54 ILE cc_start: 0.8539 (tp) cc_final: 0.8187 (tt) REVERT: V 78 ILE cc_start: 0.8093 (tp) cc_final: 0.7848 (tt) REVERT: V 85 LEU cc_start: 0.9028 (OUTLIER) cc_final: 0.8771 (tp) REVERT: V 111 ASP cc_start: 0.8797 (t0) cc_final: 0.8595 (p0) REVERT: V 172 MET cc_start: 0.7808 (mmm) cc_final: 0.7564 (tpp) REVERT: W 20 ILE cc_start: 0.8845 (mm) cc_final: 0.8625 (mt) REVERT: W 53 GLN cc_start: 0.8201 (tm130) cc_final: 0.7928 (tm-30) REVERT: W 76 ASN cc_start: 0.8585 (t160) cc_final: 0.7980 (t0) REVERT: W 85 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.8138 (tt) REVERT: X 60 THR cc_start: 0.8217 (p) cc_final: 0.7129 (m) REVERT: X 82 ASP cc_start: 0.8674 (t70) cc_final: 0.8444 (t70) REVERT: X 85 LEU cc_start: 0.9023 (OUTLIER) cc_final: 0.8743 (tp) REVERT: X 130 MET cc_start: 0.7973 (mmm) cc_final: 0.7696 (mtp) REVERT: X 172 MET cc_start: 0.7927 (mmm) cc_final: 0.7705 (tpp) REVERT: a 66 ILE cc_start: 0.8541 (mm) cc_final: 0.8308 (mm) REVERT: a 84 SER cc_start: 0.8946 (t) cc_final: 0.8654 (p) REVERT: a 160 GLN cc_start: 0.8052 (mm110) cc_final: 0.7393 (mt0) REVERT: a 170 ASN cc_start: 0.8720 (t0) cc_final: 0.8428 (t0) REVERT: a 183 SER cc_start: 0.8745 (t) cc_final: 0.8460 (p) REVERT: a 215 VAL cc_start: 0.8931 (t) cc_final: 0.8660 (p) REVERT: a 305 TRP cc_start: 0.8542 (m-10) cc_final: 0.8190 (m-10) REVERT: a 308 MET cc_start: 0.8595 (mmm) cc_final: 0.7921 (mmp) REVERT: a 327 TRP cc_start: 0.8343 (m100) cc_final: 0.7959 (m100) REVERT: a 338 ASN cc_start: 0.8906 (t0) cc_final: 0.8515 (t0) REVERT: a 382 ILE cc_start: 0.8519 (pp) cc_final: 0.8077 (tp) REVERT: a 387 ASP cc_start: 0.7875 (m-30) cc_final: 0.7661 (m-30) REVERT: a 407 VAL cc_start: 0.8991 (t) cc_final: 0.8753 (m) REVERT: a 409 PHE cc_start: 0.8044 (t80) cc_final: 0.7806 (t80) REVERT: a 452 PHE cc_start: 0.8183 (t80) cc_final: 0.7700 (t80) REVERT: a 526 TYR cc_start: 0.8122 (t80) cc_final: 0.7819 (t80) REVERT: a 548 ASN cc_start: 0.8447 (t0) cc_final: 0.8171 (t0) REVERT: a 583 ILE cc_start: 0.8491 (mp) cc_final: 0.7991 (tp) REVERT: a 669 ILE cc_start: 0.7921 (mt) cc_final: 0.7650 (mt) REVERT: a 695 THR cc_start: 0.8348 (p) cc_final: 0.8031 (t) REVERT: a 753 TYR cc_start: 0.8177 (t80) cc_final: 0.7951 (t80) REVERT: a 778 ILE cc_start: 0.8313 (mt) cc_final: 0.8056 (mm) REVERT: a 784 GLU cc_start: 0.7902 (tt0) cc_final: 0.7613 (tt0) REVERT: b 84 SER cc_start: 0.8594 (t) cc_final: 0.8321 (p) REVERT: b 98 VAL cc_start: 0.8342 (t) cc_final: 0.8123 (m) REVERT: b 102 ASN cc_start: 0.8368 (m110) cc_final: 0.8017 (m-40) REVERT: b 160 GLN cc_start: 0.8017 (mm110) cc_final: 0.7463 (mt0) REVERT: b 170 ASN cc_start: 0.8496 (t0) cc_final: 0.8156 (t0) REVERT: b 183 SER cc_start: 0.8748 (t) cc_final: 0.8375 (p) REVERT: b 212 THR cc_start: 0.8761 (m) cc_final: 0.8349 (p) REVERT: b 215 VAL cc_start: 0.8964 (t) cc_final: 0.8604 (p) REVERT: b 250 TYR cc_start: 0.8420 (m-80) cc_final: 0.7922 (m-10) REVERT: b 282 VAL cc_start: 0.8595 (t) cc_final: 0.8223 (p) REVERT: b 305 TRP cc_start: 0.8429 (m-10) cc_final: 0.8047 (m-10) REVERT: b 335 VAL cc_start: 0.8375 (t) cc_final: 0.8119 (m) REVERT: b 346 SER cc_start: 0.8926 (p) cc_final: 0.8363 (m) REVERT: b 352 PHE cc_start: 0.8434 (p90) cc_final: 0.8085 (p90) REVERT: b 367 ILE cc_start: 0.8464 (mp) cc_final: 0.8124 (mm) REVERT: b 407 VAL cc_start: 0.9012 (t) cc_final: 0.8777 (m) REVERT: b 423 VAL cc_start: 0.8009 (t) cc_final: 0.7746 (p) REVERT: b 452 PHE cc_start: 0.8103 (t80) cc_final: 0.7566 (t80) REVERT: b 548 ASN cc_start: 0.8478 (t0) cc_final: 0.8089 (t0) REVERT: b 583 ILE cc_start: 0.8549 (mp) cc_final: 0.8038 (tp) REVERT: b 590 TYR cc_start: 0.8519 (p90) cc_final: 0.8260 (p90) REVERT: b 601 THR cc_start: 0.8440 (p) cc_final: 0.8239 (m) REVERT: b 643 PHE cc_start: 0.7901 (m-80) cc_final: 0.7276 (m-80) REVERT: b 645 GLN cc_start: 0.8504 (pt0) cc_final: 0.8022 (pt0) REVERT: b 666 MET cc_start: 0.7593 (mmt) cc_final: 0.7085 (mmt) REVERT: b 712 ASN cc_start: 0.8440 (t0) cc_final: 0.8212 (t0) REVERT: b 753 TYR cc_start: 0.8213 (t80) cc_final: 0.7885 (t80) REVERT: c 15 ILE cc_start: 0.8248 (mt) cc_final: 0.7916 (tt) REVERT: c 84 SER cc_start: 0.8688 (t) cc_final: 0.8390 (p) REVERT: c 183 SER cc_start: 0.8688 (t) cc_final: 0.8288 (p) REVERT: c 212 THR cc_start: 0.8797 (m) cc_final: 0.8341 (p) REVERT: c 282 VAL cc_start: 0.8709 (t) cc_final: 0.8210 (p) REVERT: c 305 TRP cc_start: 0.8142 (m-10) cc_final: 0.7804 (m-10) REVERT: c 327 TRP cc_start: 0.8228 (m100) cc_final: 0.7999 (m100) REVERT: c 338 ASN cc_start: 0.8801 (t0) cc_final: 0.8473 (t0) REVERT: c 346 SER cc_start: 0.8943 (p) cc_final: 0.8484 (m) REVERT: c 393 VAL cc_start: 0.8756 (t) cc_final: 0.8546 (p) REVERT: c 407 VAL cc_start: 0.8870 (t) cc_final: 0.8614 (m) REVERT: c 445 VAL cc_start: 0.9020 (p) cc_final: 0.8680 (m) REVERT: c 452 PHE cc_start: 0.8123 (t80) cc_final: 0.7830 (t80) REVERT: c 519 ASP cc_start: 0.7776 (t0) cc_final: 0.7517 (t70) REVERT: c 565 LEU cc_start: 0.8096 (pt) cc_final: 0.7793 (pp) REVERT: c 572 PHE cc_start: 0.8662 (m-10) cc_final: 0.8423 (m-10) REVERT: c 577 SER cc_start: 0.8450 (m) cc_final: 0.8241 (p) REVERT: c 583 ILE cc_start: 0.8479 (mp) cc_final: 0.7952 (tp) REVERT: c 643 PHE cc_start: 0.8064 (m-80) cc_final: 0.7654 (m-80) REVERT: c 666 MET cc_start: 0.7502 (mmt) cc_final: 0.6995 (mmt) REVERT: c 669 ILE cc_start: 0.7960 (mt) cc_final: 0.7746 (mt) REVERT: c 710 TYR cc_start: 0.7605 (p90) cc_final: 0.6590 (p90) REVERT: c 712 ASN cc_start: 0.8315 (t0) cc_final: 0.8076 (t0) REVERT: c 753 TYR cc_start: 0.8236 (t80) cc_final: 0.7529 (t80) REVERT: c 758 VAL cc_start: 0.8715 (t) cc_final: 0.8400 (m) REVERT: c 760 ASN cc_start: 0.8379 (t0) cc_final: 0.8150 (t0) REVERT: c 772 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7922 (tt0) REVERT: d 66 ILE cc_start: 0.8538 (mm) cc_final: 0.8309 (mm) REVERT: d 84 SER cc_start: 0.8933 (t) cc_final: 0.8624 (p) REVERT: d 160 GLN cc_start: 0.8033 (mm110) cc_final: 0.7371 (mt0) REVERT: d 170 ASN cc_start: 0.8716 (t0) cc_final: 0.8423 (t0) REVERT: d 183 SER cc_start: 0.8719 (t) cc_final: 0.8434 (p) REVERT: d 215 VAL cc_start: 0.8938 (t) cc_final: 0.8673 (p) REVERT: d 305 TRP cc_start: 0.8542 (m-10) cc_final: 0.8212 (m-10) REVERT: d 308 MET cc_start: 0.8591 (mmm) cc_final: 0.7908 (mmp) REVERT: d 338 ASN cc_start: 0.8906 (t0) cc_final: 0.8390 (t0) REVERT: d 382 ILE cc_start: 0.8511 (pp) cc_final: 0.8068 (tp) REVERT: d 387 ASP cc_start: 0.7880 (m-30) cc_final: 0.7672 (m-30) REVERT: d 407 VAL cc_start: 0.8984 (t) cc_final: 0.8767 (m) REVERT: d 409 PHE cc_start: 0.8099 (t80) cc_final: 0.7858 (t80) REVERT: d 452 PHE cc_start: 0.8195 (t80) cc_final: 0.7710 (t80) REVERT: d 526 TYR cc_start: 0.8119 (t80) cc_final: 0.7816 (t80) REVERT: d 548 ASN cc_start: 0.8457 (t0) cc_final: 0.8192 (t0) REVERT: d 583 ILE cc_start: 0.8484 (mp) cc_final: 0.7994 (tp) REVERT: d 669 ILE cc_start: 0.7910 (mt) cc_final: 0.7687 (mt) REVERT: d 695 THR cc_start: 0.8345 (p) cc_final: 0.8027 (t) REVERT: d 753 TYR cc_start: 0.8171 (t80) cc_final: 0.7952 (t80) REVERT: d 778 ILE cc_start: 0.8351 (mt) cc_final: 0.8090 (mm) REVERT: d 784 GLU cc_start: 0.7907 (tt0) cc_final: 0.7617 (tt0) REVERT: e 15 ILE cc_start: 0.8243 (mt) cc_final: 0.7905 (tt) REVERT: e 84 SER cc_start: 0.8673 (t) cc_final: 0.8388 (p) REVERT: e 183 SER cc_start: 0.8685 (t) cc_final: 0.8278 (p) REVERT: e 282 VAL cc_start: 0.8707 (t) cc_final: 0.8192 (p) REVERT: e 305 TRP cc_start: 0.8147 (m-10) cc_final: 0.7817 (m-10) REVERT: e 338 ASN cc_start: 0.8821 (t0) cc_final: 0.8483 (t0) REVERT: e 346 SER cc_start: 0.8960 (p) cc_final: 0.8483 (m) REVERT: e 393 VAL cc_start: 0.8759 (t) cc_final: 0.8539 (p) REVERT: e 407 VAL cc_start: 0.8831 (t) cc_final: 0.8596 (m) REVERT: e 445 VAL cc_start: 0.9019 (p) cc_final: 0.8686 (m) REVERT: e 452 PHE cc_start: 0.8134 (t80) cc_final: 0.7844 (t80) REVERT: e 519 ASP cc_start: 0.7787 (t0) cc_final: 0.7532 (t70) REVERT: e 565 LEU cc_start: 0.8093 (pt) cc_final: 0.7805 (pp) REVERT: e 572 PHE cc_start: 0.8659 (m-10) cc_final: 0.8424 (m-10) REVERT: e 577 SER cc_start: 0.8462 (m) cc_final: 0.8246 (p) REVERT: e 583 ILE cc_start: 0.8481 (mp) cc_final: 0.7961 (tp) REVERT: e 643 PHE cc_start: 0.8072 (m-80) cc_final: 0.7722 (m-80) REVERT: e 666 MET cc_start: 0.7561 (mmt) cc_final: 0.7047 (mmt) REVERT: e 669 ILE cc_start: 0.7956 (mt) cc_final: 0.7752 (mt) REVERT: e 710 TYR cc_start: 0.7613 (p90) cc_final: 0.6637 (p90) REVERT: e 712 ASN cc_start: 0.8313 (t0) cc_final: 0.8070 (t0) REVERT: e 753 TYR cc_start: 0.8233 (t80) cc_final: 0.7530 (t80) REVERT: e 758 VAL cc_start: 0.8706 (t) cc_final: 0.8379 (m) REVERT: e 772 GLU cc_start: 0.8204 (mm-30) cc_final: 0.7935 (tt0) REVERT: f 84 SER cc_start: 0.8616 (t) cc_final: 0.8336 (p) REVERT: f 98 VAL cc_start: 0.8357 (t) cc_final: 0.8139 (m) REVERT: f 102 ASN cc_start: 0.8403 (m110) cc_final: 0.8059 (m-40) REVERT: f 160 GLN cc_start: 0.8008 (mm110) cc_final: 0.7488 (mt0) REVERT: f 170 ASN cc_start: 0.8491 (t0) cc_final: 0.8147 (t0) REVERT: f 183 SER cc_start: 0.8791 (t) cc_final: 0.8427 (p) REVERT: f 212 THR cc_start: 0.8751 (m) cc_final: 0.8345 (p) REVERT: f 215 VAL cc_start: 0.8957 (t) cc_final: 0.8595 (p) REVERT: f 250 TYR cc_start: 0.8370 (m-80) cc_final: 0.7939 (m-10) REVERT: f 282 VAL cc_start: 0.8664 (t) cc_final: 0.8269 (p) REVERT: f 305 TRP cc_start: 0.8440 (m-10) cc_final: 0.8055 (m-10) REVERT: f 335 VAL cc_start: 0.8371 (t) cc_final: 0.8105 (m) REVERT: f 346 SER cc_start: 0.8921 (p) cc_final: 0.8355 (m) REVERT: f 367 ILE cc_start: 0.8451 (mp) cc_final: 0.8098 (mm) REVERT: f 374 TYR cc_start: 0.8671 (m-10) cc_final: 0.8453 (m-10) REVERT: f 407 VAL cc_start: 0.9024 (t) cc_final: 0.8787 (m) REVERT: f 423 VAL cc_start: 0.8022 (t) cc_final: 0.7771 (p) REVERT: f 452 PHE cc_start: 0.8108 (t80) cc_final: 0.7768 (t80) REVERT: f 548 ASN cc_start: 0.8484 (t0) cc_final: 0.8099 (t0) REVERT: f 583 ILE cc_start: 0.8559 (mp) cc_final: 0.8048 (tp) REVERT: f 590 TYR cc_start: 0.8511 (p90) cc_final: 0.8276 (p90) REVERT: f 643 PHE cc_start: 0.7901 (m-80) cc_final: 0.7279 (m-80) REVERT: f 645 GLN cc_start: 0.8479 (pt0) cc_final: 0.8023 (pt0) REVERT: f 666 MET cc_start: 0.7636 (mmt) cc_final: 0.7125 (mmt) REVERT: f 712 ASN cc_start: 0.8431 (t0) cc_final: 0.8226 (t0) REVERT: f 753 TYR cc_start: 0.8215 (t80) cc_final: 0.7873 (t80) outliers start: 180 outliers final: 32 residues processed: 3524 average time/residue: 0.9097 time to fit residues: 5586.9643 Evaluate side-chains 2635 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 56 poor density : 2579 time to evaluate : 8.890 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 42 LEU Chi-restraints excluded: chain A residue 173 PHE Chi-restraints excluded: chain A residue 466 ILE Chi-restraints excluded: chain B residue 42 LEU Chi-restraints excluded: chain B residue 173 PHE Chi-restraints excluded: chain C residue 370 THR Chi-restraints excluded: chain C residue 466 ILE Chi-restraints excluded: chain D residue 42 LEU Chi-restraints excluded: chain D residue 163 LEU Chi-restraints excluded: chain E residue 42 LEU Chi-restraints excluded: chain E residue 173 PHE Chi-restraints excluded: chain E residue 370 THR Chi-restraints excluded: chain E residue 466 ILE Chi-restraints excluded: chain F residue 42 LEU Chi-restraints excluded: chain F residue 163 LEU Chi-restraints excluded: chain F residue 173 PHE Chi-restraints excluded: chain F residue 332 LEU Chi-restraints excluded: chain G residue 42 LEU Chi-restraints excluded: chain G residue 466 ILE Chi-restraints excluded: chain H residue 42 LEU Chi-restraints excluded: chain H residue 173 PHE Chi-restraints excluded: chain I residue 370 THR Chi-restraints excluded: chain I residue 466 ILE Chi-restraints excluded: chain J residue 42 LEU Chi-restraints excluded: chain J residue 163 LEU Chi-restraints excluded: chain K residue 42 LEU Chi-restraints excluded: chain K residue 173 PHE Chi-restraints excluded: chain K residue 370 THR Chi-restraints excluded: chain K residue 466 ILE Chi-restraints excluded: chain L residue 42 LEU Chi-restraints excluded: chain L residue 163 LEU Chi-restraints excluded: chain L residue 173 PHE Chi-restraints excluded: chain L residue 332 LEU Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain N residue 85 LEU Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain P residue 85 LEU Chi-restraints excluded: chain Q residue 85 LEU Chi-restraints excluded: chain Q residue 171 CYS Chi-restraints excluded: chain R residue 85 LEU Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain T residue 85 LEU Chi-restraints excluded: chain U residue 85 LEU Chi-restraints excluded: chain V residue 85 LEU Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain X residue 85 LEU Chi-restraints excluded: chain a residue 22 LEU Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 243 LEU Chi-restraints excluded: chain c residue 22 LEU Chi-restraints excluded: chain c residue 243 LEU Chi-restraints excluded: chain d residue 22 LEU Chi-restraints excluded: chain e residue 22 LEU Chi-restraints excluded: chain e residue 243 LEU Chi-restraints excluded: chain f residue 22 LEU Chi-restraints excluded: chain f residue 243 LEU Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1272 random chunks: chunk 1074 optimal weight: 0.7980 chunk 964 optimal weight: 4.9990 chunk 534 optimal weight: 0.9980 chunk 329 optimal weight: 0.7980 chunk 650 optimal weight: 0.7980 chunk 515 optimal weight: 0.9980 chunk 996 optimal weight: 0.9990 chunk 385 optimal weight: 1.9990 chunk 606 optimal weight: 2.9990 chunk 742 optimal weight: 1.9990 chunk 1155 optimal weight: 3.9990 overall best weight: 0.8780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 81 GLN A 124 ASN ** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** A 156 ASN ** A 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 283 GLN A 307 GLN ** A 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 437 GLN ** A 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 124 ASN B 156 ASN B 283 GLN B 409 GLN ** B 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 437 GLN ** B 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 124 ASN ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 156 ASN ** C 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 283 GLN ** C 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 437 GLN ** C 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 124 ASN D 156 ASN ** D 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 283 GLN D 307 GLN ** D 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 437 GLN ** D 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 81 GLN E 124 ASN ** E 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 156 ASN ** E 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 283 GLN ** E 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 437 GLN ** E 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 124 ASN F 156 ASN ** F 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 283 GLN ** F 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 437 GLN ** F 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 81 GLN G 124 ASN ** G 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** G 156 ASN ** G 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 283 GLN G 307 GLN ** G 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 437 GLN ** G 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 124 ASN H 156 ASN H 283 GLN H 409 GLN ** H 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 437 GLN ** H 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 124 ASN ** I 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 156 ASN ** I 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 283 GLN ** I 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 437 GLN ** I 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 124 ASN J 156 ASN ** J 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 283 GLN J 307 GLN ** J 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 437 GLN ** J 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 124 ASN ** K 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** K 156 ASN ** K 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 283 GLN K 307 GLN ** K 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 437 GLN ** K 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 124 ASN L 156 ASN ** L 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 283 GLN ** L 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 437 GLN ** L 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 37 ASN M 145 GLN ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 51 ASN N 76 ASN N 93 GLN N 109 GLN O 37 ASN O 62 ASN O 76 ASN ** O 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** O 145 GLN ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** P 51 ASN P 93 GLN P 109 GLN ** P 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 18 ASN Q 37 ASN ** Q 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 93 GLN ** Q 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 51 ASN R 76 ASN R 93 GLN R 109 GLN S 37 ASN S 145 GLN ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 51 ASN T 76 ASN T 93 GLN T 109 GLN ** T 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** U 37 ASN ** U 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 62 ASN U 76 ASN ** U 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** V 51 ASN V 93 GLN V 109 GLN W 18 ASN W 37 ASN ** W 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 93 GLN ** W 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 51 ASN X 76 ASN X 93 GLN X 109 GLN ** X 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 27 GLN ** a 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 155 ASN a 187 HIS a 190 ASN a 221 HIS a 310 HIS a 438 ASN a 457 ASN a 567 ASN ** a 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 617 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 651 ASN a 764 ASN b 67 HIS b 137 ASN b 155 ASN b 190 ASN b 221 HIS b 310 HIS b 457 ASN b 567 ASN ** b 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 617 HIS b 651 ASN b 672 ASN c 27 GLN c 67 HIS c 137 ASN c 155 ASN ** c 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 260 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 310 HIS c 457 ASN ** c 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 567 ASN ** c 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 617 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** c 651 ASN d 27 GLN ** d 137 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 155 ASN d 187 HIS d 190 ASN d 221 HIS d 310 HIS d 438 ASN d 457 ASN d 567 ASN ** d 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 617 HIS d 651 ASN d 764 ASN e 27 GLN e 67 HIS e 137 ASN e 155 ASN e 190 ASN e 310 HIS e 457 ASN e 537 GLN ** e 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 567 ASN ** e 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 617 HIS e 651 ASN e 760 ASN f 67 HIS f 137 ASN f 155 ASN f 187 HIS f 190 ASN f 221 HIS f 310 HIS f 457 ASN f 537 GLN f 567 ASN ** f 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 617 HIS f 651 ASN f 672 ASN Total number of N/Q/H flips: 164 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7703 moved from start: 0.2451 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.054 103050 Z= 0.234 Angle : 0.761 11.634 139794 Z= 0.391 Chirality : 0.048 0.188 15390 Planarity : 0.006 0.081 18420 Dihedral : 7.121 57.918 14261 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 14.27 Ramachandran Plot: Outliers : 0.05 % Allowed : 9.47 % Favored : 90.48 % Rotamer: Outliers : 4.34 % Allowed : 14.71 % Favored : 80.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.37 % Twisted General : 0.15 % 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: -3.07 (0.07), residues: 12714 helix: -0.51 (0.08), residues: 3474 sheet: -1.97 (0.10), residues: 2610 loop : -3.00 (0.06), residues: 6630 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.037 0.002 TRP a 324 HIS 0.006 0.001 HIS e 617 PHE 0.027 0.002 PHE A 187 TYR 0.027 0.002 TYR K 272 ARG 0.007 0.001 ARG b 472 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3256 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 476 poor density : 2780 time to evaluate : 8.866 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 59 GLN cc_start: 0.8665 (pp30) cc_final: 0.8199 (pp30) REVERT: A 64 ARG cc_start: 0.8149 (ttp-110) cc_final: 0.7663 (mtp85) REVERT: A 155 TYR cc_start: 0.8857 (t80) cc_final: 0.8610 (t80) REVERT: A 389 TYR cc_start: 0.8397 (t80) cc_final: 0.7902 (t80) REVERT: A 430 LEU cc_start: 0.8828 (tp) cc_final: 0.8628 (tp) REVERT: A 442 LEU cc_start: 0.5796 (OUTLIER) cc_final: 0.5455 (mt) REVERT: B 11 ASP cc_start: 0.8847 (t0) cc_final: 0.8617 (t0) REVERT: B 69 LEU cc_start: 0.8526 (OUTLIER) cc_final: 0.8253 (tp) REVERT: B 84 MET cc_start: 0.8502 (pmm) cc_final: 0.8267 (ptp) REVERT: B 116 ILE cc_start: 0.8503 (tt) cc_final: 0.8249 (tp) REVERT: B 330 LEU cc_start: 0.8730 (tp) cc_final: 0.8431 (tt) REVERT: B 389 TYR cc_start: 0.8768 (t80) cc_final: 0.8455 (t80) REVERT: B 394 GLN cc_start: 0.8518 (tt0) cc_final: 0.8193 (tm-30) REVERT: B 452 LEU cc_start: 0.8479 (OUTLIER) cc_final: 0.8254 (tt) REVERT: C 64 ARG cc_start: 0.8298 (ttp-110) cc_final: 0.7852 (mtp85) REVERT: C 69 LEU cc_start: 0.8370 (OUTLIER) cc_final: 0.8049 (tp) REVERT: C 155 TYR cc_start: 0.9134 (t80) cc_final: 0.8639 (t80) REVERT: C 157 PRO cc_start: 0.8818 (Cg_endo) cc_final: 0.8335 (Cg_exo) REVERT: C 240 SER cc_start: 0.9097 (t) cc_final: 0.8833 (p) REVERT: C 258 ARG cc_start: 0.8686 (mtm180) cc_final: 0.8486 (ptp90) REVERT: C 442 LEU cc_start: 0.5821 (OUTLIER) cc_final: 0.5536 (mt) REVERT: C 455 MET cc_start: 0.4686 (tpt) cc_final: 0.4295 (tpp) REVERT: C 472 ASN cc_start: 0.7325 (OUTLIER) cc_final: 0.6952 (t0) REVERT: D 32 GLN cc_start: 0.8923 (mt0) cc_final: 0.8706 (mp10) REVERT: D 37 TYR cc_start: 0.8687 (m-80) cc_final: 0.8415 (m-80) REVERT: D 69 LEU cc_start: 0.8500 (OUTLIER) cc_final: 0.8262 (tp) REVERT: D 75 LEU cc_start: 0.7274 (OUTLIER) cc_final: 0.7034 (tt) REVERT: D 84 MET cc_start: 0.8393 (pmm) cc_final: 0.8187 (ptp) REVERT: D 192 GLU cc_start: 0.7883 (tt0) cc_final: 0.7665 (mp0) REVERT: D 246 LYS cc_start: 0.7291 (tttt) cc_final: 0.6716 (pttm) REVERT: D 389 TYR cc_start: 0.8714 (t80) cc_final: 0.8265 (t80) REVERT: D 394 GLN cc_start: 0.8436 (tt0) cc_final: 0.8088 (tm-30) REVERT: E 64 ARG cc_start: 0.8359 (ttp-110) cc_final: 0.7837 (mtp85) REVERT: E 69 LEU cc_start: 0.8374 (OUTLIER) cc_final: 0.8165 (tp) REVERT: E 74 MET cc_start: 0.8454 (ttm) cc_final: 0.8222 (ttm) REVERT: E 157 PRO cc_start: 0.8751 (Cg_endo) cc_final: 0.8534 (Cg_exo) REVERT: E 280 GLU cc_start: 0.8790 (tp30) cc_final: 0.8561 (tp30) REVERT: E 306 THR cc_start: 0.9162 (OUTLIER) cc_final: 0.8844 (p) REVERT: E 442 LEU cc_start: 0.5954 (OUTLIER) cc_final: 0.5549 (mt) REVERT: E 443 GLU cc_start: 0.7705 (tt0) cc_final: 0.7459 (mt-10) REVERT: E 465 MET cc_start: 0.6455 (ttp) cc_final: 0.5913 (ttt) REVERT: F 37 TYR cc_start: 0.8622 (m-80) cc_final: 0.8391 (m-80) REVERT: F 116 ILE cc_start: 0.8497 (tt) cc_final: 0.8257 (tp) REVERT: F 379 SER cc_start: 0.8377 (t) cc_final: 0.8023 (p) REVERT: G 59 GLN cc_start: 0.8631 (pp30) cc_final: 0.8179 (pp30) REVERT: G 64 ARG cc_start: 0.8163 (ttp-110) cc_final: 0.7692 (mtp85) REVERT: G 69 LEU cc_start: 0.8222 (OUTLIER) cc_final: 0.7904 (tp) REVERT: G 144 LEU cc_start: 0.8699 (tp) cc_final: 0.8432 (tp) REVERT: G 155 TYR cc_start: 0.9010 (t80) cc_final: 0.8787 (t80) REVERT: G 157 PRO cc_start: 0.8845 (Cg_endo) cc_final: 0.8381 (Cg_exo) REVERT: G 173 PHE cc_start: 0.8708 (OUTLIER) cc_final: 0.8397 (m-80) REVERT: G 256 MET cc_start: 0.8490 (tpp) cc_final: 0.8212 (tpp) REVERT: G 442 LEU cc_start: 0.5788 (OUTLIER) cc_final: 0.5471 (mt) REVERT: G 455 MET cc_start: 0.4901 (tpt) cc_final: 0.4669 (tpp) REVERT: G 465 MET cc_start: 0.6362 (ttp) cc_final: 0.6018 (tmm) REVERT: H 11 ASP cc_start: 0.8862 (t0) cc_final: 0.8635 (t0) REVERT: H 69 LEU cc_start: 0.8536 (OUTLIER) cc_final: 0.8268 (tp) REVERT: H 84 MET cc_start: 0.8474 (pmm) cc_final: 0.8240 (ptp) REVERT: H 116 ILE cc_start: 0.8537 (tt) cc_final: 0.8287 (tp) REVERT: H 134 LEU cc_start: 0.8934 (mt) cc_final: 0.8717 (mp) REVERT: H 291 MET cc_start: 0.8883 (mmt) cc_final: 0.8682 (mmm) REVERT: H 330 LEU cc_start: 0.8728 (tp) cc_final: 0.8430 (tt) REVERT: H 389 TYR cc_start: 0.8796 (t80) cc_final: 0.8486 (t80) REVERT: H 394 GLN cc_start: 0.8512 (tt0) cc_final: 0.8202 (tm-30) REVERT: H 452 LEU cc_start: 0.8509 (OUTLIER) cc_final: 0.8297 (tt) REVERT: I 56 THR cc_start: 0.9283 (t) cc_final: 0.8945 (p) REVERT: I 64 ARG cc_start: 0.8284 (ttp-110) cc_final: 0.7836 (mtp85) REVERT: I 69 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8066 (tp) REVERT: I 155 TYR cc_start: 0.9122 (t80) cc_final: 0.8897 (t80) REVERT: I 157 PRO cc_start: 0.8798 (Cg_endo) cc_final: 0.8509 (Cg_exo) REVERT: I 212 ASP cc_start: 0.9459 (p0) cc_final: 0.9197 (p0) REVERT: I 240 SER cc_start: 0.9102 (t) cc_final: 0.8843 (p) REVERT: I 389 TYR cc_start: 0.8852 (t80) cc_final: 0.8469 (t80) REVERT: I 442 LEU cc_start: 0.5887 (OUTLIER) cc_final: 0.5580 (mt) REVERT: I 455 MET cc_start: 0.4690 (tpt) cc_final: 0.4288 (tpp) REVERT: I 472 ASN cc_start: 0.7173 (OUTLIER) cc_final: 0.6847 (t0) REVERT: J 37 TYR cc_start: 0.8641 (m-80) cc_final: 0.8430 (m-80) REVERT: J 69 LEU cc_start: 0.8503 (OUTLIER) cc_final: 0.8258 (tp) REVERT: J 84 MET cc_start: 0.8379 (pmm) cc_final: 0.8166 (ptp) REVERT: J 192 GLU cc_start: 0.7910 (tt0) cc_final: 0.7688 (mp0) REVERT: J 246 LYS cc_start: 0.7269 (tttt) cc_final: 0.6699 (pttm) REVERT: J 394 GLN cc_start: 0.8364 (tt0) cc_final: 0.8060 (tm-30) REVERT: K 64 ARG cc_start: 0.8325 (ttp-110) cc_final: 0.7818 (mtp85) REVERT: K 157 PRO cc_start: 0.8734 (Cg_endo) cc_final: 0.8502 (Cg_exo) REVERT: K 280 GLU cc_start: 0.8767 (tp30) cc_final: 0.8531 (tp30) REVERT: K 306 THR cc_start: 0.9139 (OUTLIER) cc_final: 0.8826 (p) REVERT: K 442 LEU cc_start: 0.5967 (OUTLIER) cc_final: 0.5582 (mt) REVERT: K 443 GLU cc_start: 0.7674 (tt0) cc_final: 0.7427 (mt-10) REVERT: K 465 MET cc_start: 0.6437 (ttp) cc_final: 0.5918 (ttt) REVERT: L 37 TYR cc_start: 0.8597 (m-80) cc_final: 0.8359 (m-80) REVERT: L 116 ILE cc_start: 0.8458 (tt) cc_final: 0.8223 (tp) REVERT: L 379 SER cc_start: 0.8345 (t) cc_final: 0.7993 (p) REVERT: M 13 GLU cc_start: 0.8484 (tt0) cc_final: 0.8276 (tt0) REVERT: M 60 THR cc_start: 0.8928 (p) cc_final: 0.8270 (m) REVERT: M 113 PHE cc_start: 0.8347 (m-10) cc_final: 0.8077 (m-80) REVERT: M 148 ASN cc_start: 0.7915 (m110) cc_final: 0.7593 (m110) REVERT: M 164 GLU cc_start: 0.8308 (tt0) cc_final: 0.8031 (tt0) REVERT: M 175 GLU cc_start: 0.7981 (tm-30) cc_final: 0.7681 (tm-30) REVERT: N 17 VAL cc_start: 0.9044 (p) cc_final: 0.8802 (t) REVERT: N 18 ASN cc_start: 0.7949 (t160) cc_final: 0.7730 (t0) REVERT: N 53 GLN cc_start: 0.8111 (tm130) cc_final: 0.7629 (tm-30) REVERT: N 60 THR cc_start: 0.8270 (m) cc_final: 0.7327 (m) REVERT: N 76 ASN cc_start: 0.8425 (t0) cc_final: 0.8147 (t0) REVERT: N 85 LEU cc_start: 0.8987 (OUTLIER) cc_final: 0.8555 (tp) REVERT: N 89 SER cc_start: 0.8616 (t) cc_final: 0.8318 (m) REVERT: N 111 ASP cc_start: 0.8939 (t0) cc_final: 0.8674 (p0) REVERT: N 118 THR cc_start: 0.8620 (m) cc_final: 0.8415 (m) REVERT: N 147 ASN cc_start: 0.8154 (t0) cc_final: 0.7841 (t0) REVERT: N 172 MET cc_start: 0.7698 (mmm) cc_final: 0.7495 (tpp) REVERT: N 185 ASP cc_start: 0.8281 (t0) cc_final: 0.7987 (t0) REVERT: O 60 THR cc_start: 0.8451 (p) cc_final: 0.8074 (m) REVERT: O 85 LEU cc_start: 0.8490 (OUTLIER) cc_final: 0.8126 (tp) REVERT: O 130 MET cc_start: 0.8315 (mmm) cc_final: 0.7552 (mmm) REVERT: O 148 ASN cc_start: 0.8146 (m110) cc_final: 0.7666 (m-40) REVERT: O 172 MET cc_start: 0.7986 (mmm) cc_final: 0.7772 (mmt) REVERT: P 39 ASP cc_start: 0.8354 (m-30) cc_final: 0.8106 (m-30) REVERT: P 60 THR cc_start: 0.8726 (p) cc_final: 0.8498 (m) REVERT: P 77 LEU cc_start: 0.7991 (tp) cc_final: 0.7757 (tp) REVERT: P 183 MET cc_start: 0.6353 (mtm) cc_final: 0.6082 (mtp) REVERT: P 185 ASP cc_start: 0.8315 (t0) cc_final: 0.7936 (t0) REVERT: Q 53 GLN cc_start: 0.8335 (tm130) cc_final: 0.7968 (tm-30) REVERT: Q 60 THR cc_start: 0.8710 (p) cc_final: 0.7840 (m) REVERT: Q 76 ASN cc_start: 0.8623 (t160) cc_final: 0.8016 (t0) REVERT: Q 85 LEU cc_start: 0.8392 (OUTLIER) cc_final: 0.8096 (tt) REVERT: Q 172 MET cc_start: 0.8238 (OUTLIER) cc_final: 0.7842 (tpp) REVERT: Q 175 GLU cc_start: 0.7917 (tm-30) cc_final: 0.7708 (tp30) REVERT: Q 177 ASP cc_start: 0.8172 (t0) cc_final: 0.7906 (m-30) REVERT: R 85 LEU cc_start: 0.8950 (OUTLIER) cc_final: 0.8722 (tp) REVERT: R 130 MET cc_start: 0.8011 (mmm) cc_final: 0.7676 (mtp) REVERT: R 177 ASP cc_start: 0.8355 (OUTLIER) cc_final: 0.8075 (m-30) REVERT: S 13 GLU cc_start: 0.8488 (tt0) cc_final: 0.8277 (tt0) REVERT: S 60 THR cc_start: 0.8919 (p) cc_final: 0.8267 (m) REVERT: S 113 PHE cc_start: 0.8372 (m-10) cc_final: 0.8119 (m-80) REVERT: S 148 ASN cc_start: 0.7901 (m110) cc_final: 0.7595 (m110) REVERT: S 164 GLU cc_start: 0.8298 (tt0) cc_final: 0.8009 (tt0) REVERT: S 175 GLU cc_start: 0.7976 (tm-30) cc_final: 0.7684 (tm-30) REVERT: T 53 GLN cc_start: 0.8094 (tm130) cc_final: 0.7649 (tm-30) REVERT: T 60 THR cc_start: 0.8293 (m) cc_final: 0.7324 (m) REVERT: T 76 ASN cc_start: 0.8408 (t0) cc_final: 0.8150 (t0) REVERT: T 85 LEU cc_start: 0.8981 (OUTLIER) cc_final: 0.8566 (tp) REVERT: T 89 SER cc_start: 0.8612 (t) cc_final: 0.8302 (m) REVERT: T 96 TYR cc_start: 0.8612 (m-80) cc_final: 0.8378 (m-80) REVERT: T 111 ASP cc_start: 0.8947 (t0) cc_final: 0.8685 (p0) REVERT: T 118 THR cc_start: 0.8622 (m) cc_final: 0.8410 (m) REVERT: T 130 MET cc_start: 0.7802 (mmm) cc_final: 0.7594 (mtp) REVERT: T 147 ASN cc_start: 0.8114 (t0) cc_final: 0.7823 (t0) REVERT: T 185 ASP cc_start: 0.8316 (t0) cc_final: 0.8043 (t0) REVERT: U 60 THR cc_start: 0.8668 (p) cc_final: 0.8240 (m) REVERT: U 85 LEU cc_start: 0.8487 (OUTLIER) cc_final: 0.8139 (tp) REVERT: U 130 MET cc_start: 0.8318 (mmm) cc_final: 0.7508 (mmm) REVERT: U 148 ASN cc_start: 0.8180 (m110) cc_final: 0.7816 (m-40) REVERT: U 175 GLU cc_start: 0.8180 (tm-30) cc_final: 0.7754 (tm-30) REVERT: V 39 ASP cc_start: 0.8302 (m-30) cc_final: 0.8048 (m-30) REVERT: V 54 ILE cc_start: 0.8557 (tp) cc_final: 0.8234 (tt) REVERT: V 77 LEU cc_start: 0.8131 (tp) cc_final: 0.7835 (tp) REVERT: V 111 ASP cc_start: 0.8839 (t0) cc_final: 0.8557 (p0) REVERT: V 183 MET cc_start: 0.6397 (mtm) cc_final: 0.6142 (mtp) REVERT: W 53 GLN cc_start: 0.8331 (tm130) cc_final: 0.7964 (tm-30) REVERT: W 60 THR cc_start: 0.8666 (m) cc_final: 0.7741 (m) REVERT: W 76 ASN cc_start: 0.8602 (t160) cc_final: 0.8034 (t0) REVERT: W 85 LEU cc_start: 0.8348 (OUTLIER) cc_final: 0.8046 (tt) REVERT: W 172 MET cc_start: 0.8211 (tpp) cc_final: 0.7867 (tpp) REVERT: W 177 ASP cc_start: 0.8187 (t0) cc_final: 0.7930 (m-30) REVERT: X 60 THR cc_start: 0.8099 (p) cc_final: 0.7711 (m) REVERT: X 85 LEU cc_start: 0.8972 (OUTLIER) cc_final: 0.8737 (tp) REVERT: X 130 MET cc_start: 0.7974 (mmm) cc_final: 0.7656 (mtp) REVERT: X 175 GLU cc_start: 0.7829 (tp30) cc_final: 0.7510 (tp30) REVERT: X 177 ASP cc_start: 0.8368 (OUTLIER) cc_final: 0.8117 (m-30) REVERT: a 77 TYR cc_start: 0.8065 (m-80) cc_final: 0.7820 (m-80) REVERT: a 80 VAL cc_start: 0.8658 (p) cc_final: 0.8312 (m) REVERT: a 84 SER cc_start: 0.8927 (t) cc_final: 0.8590 (p) REVERT: a 155 ASN cc_start: 0.7127 (m110) cc_final: 0.6640 (m-40) REVERT: a 170 ASN cc_start: 0.8639 (t0) cc_final: 0.8313 (t0) REVERT: a 183 SER cc_start: 0.8806 (t) cc_final: 0.8537 (p) REVERT: a 196 LEU cc_start: 0.8577 (tp) cc_final: 0.8325 (tt) REVERT: a 215 VAL cc_start: 0.8865 (t) cc_final: 0.8488 (p) REVERT: a 242 GLN cc_start: 0.7769 (pm20) cc_final: 0.7541 (pm20) REVERT: a 305 TRP cc_start: 0.8436 (m-10) cc_final: 0.8184 (m-10) REVERT: a 338 ASN cc_start: 0.8855 (t0) cc_final: 0.8461 (t0) REVERT: a 382 ILE cc_start: 0.8164 (pp) cc_final: 0.7719 (tp) REVERT: a 385 LEU cc_start: 0.8332 (OUTLIER) cc_final: 0.8006 (pp) REVERT: a 407 VAL cc_start: 0.8576 (t) cc_final: 0.8307 (m) REVERT: a 452 PHE cc_start: 0.8146 (t80) cc_final: 0.7733 (t80) REVERT: a 548 ASN cc_start: 0.8454 (t0) cc_final: 0.8152 (t0) REVERT: a 583 ILE cc_start: 0.8466 (mp) cc_final: 0.7891 (tp) REVERT: a 599 ARG cc_start: 0.7618 (tmt90) cc_final: 0.7302 (ttt-90) REVERT: a 673 ILE cc_start: 0.8294 (mm) cc_final: 0.8031 (mm) REVERT: a 695 THR cc_start: 0.8299 (p) cc_final: 0.8012 (t) REVERT: a 778 ILE cc_start: 0.8235 (mt) cc_final: 0.7952 (mm) REVERT: a 784 GLU cc_start: 0.7545 (tt0) cc_final: 0.7285 (tt0) REVERT: b 10 ASN cc_start: 0.7479 (p0) cc_final: 0.7179 (p0) REVERT: b 84 SER cc_start: 0.8621 (t) cc_final: 0.8298 (p) REVERT: b 102 ASN cc_start: 0.8313 (m110) cc_final: 0.8046 (m110) REVERT: b 160 GLN cc_start: 0.8003 (mm110) cc_final: 0.7535 (mt0) REVERT: b 170 ASN cc_start: 0.8424 (t0) cc_final: 0.8036 (t0) REVERT: b 183 SER cc_start: 0.8749 (t) cc_final: 0.8401 (p) REVERT: b 215 VAL cc_start: 0.8757 (t) cc_final: 0.8417 (p) REVERT: b 250 TYR cc_start: 0.8321 (m-80) cc_final: 0.7913 (m-80) REVERT: b 305 TRP cc_start: 0.8351 (m-10) cc_final: 0.8100 (m-10) REVERT: b 335 VAL cc_start: 0.8299 (t) cc_final: 0.8087 (m) REVERT: b 346 SER cc_start: 0.8819 (p) cc_final: 0.8357 (m) REVERT: b 350 ASP cc_start: 0.7562 (m-30) cc_final: 0.7262 (m-30) REVERT: b 367 ILE cc_start: 0.8414 (mp) cc_final: 0.8064 (mm) REVERT: b 388 ASP cc_start: 0.8220 (m-30) cc_final: 0.7854 (t0) REVERT: b 407 VAL cc_start: 0.8638 (t) cc_final: 0.8323 (m) REVERT: b 452 PHE cc_start: 0.8025 (t80) cc_final: 0.7716 (t80) REVERT: b 548 ASN cc_start: 0.8507 (t0) cc_final: 0.8130 (t0) REVERT: b 645 GLN cc_start: 0.8475 (pt0) cc_final: 0.8046 (pt0) REVERT: b 666 MET cc_start: 0.7624 (mmt) cc_final: 0.7252 (mmt) REVERT: b 712 ASN cc_start: 0.8436 (t0) cc_final: 0.8117 (t0) REVERT: c 15 ILE cc_start: 0.8198 (mt) cc_final: 0.7829 (tt) REVERT: c 77 TYR cc_start: 0.7997 (m-80) cc_final: 0.7641 (m-80) REVERT: c 84 SER cc_start: 0.8712 (t) cc_final: 0.8398 (p) REVERT: c 160 GLN cc_start: 0.8042 (mm-40) cc_final: 0.7672 (mt0) REVERT: c 183 SER cc_start: 0.8653 (t) cc_final: 0.8318 (p) REVERT: c 212 THR cc_start: 0.8747 (m) cc_final: 0.8367 (p) REVERT: c 282 VAL cc_start: 0.8556 (t) cc_final: 0.8231 (p) REVERT: c 314 ARG cc_start: 0.8409 (ptm-80) cc_final: 0.8083 (ptm160) REVERT: c 327 TRP cc_start: 0.8197 (m100) cc_final: 0.7944 (m100) REVERT: c 338 ASN cc_start: 0.8773 (t0) cc_final: 0.8484 (t0) REVERT: c 346 SER cc_start: 0.8860 (p) cc_final: 0.8475 (m) REVERT: c 407 VAL cc_start: 0.8384 (t) cc_final: 0.8104 (m) REVERT: c 445 VAL cc_start: 0.8992 (p) cc_final: 0.8668 (m) REVERT: c 452 PHE cc_start: 0.8083 (t80) cc_final: 0.7674 (t80) REVERT: c 572 PHE cc_start: 0.8577 (m-10) cc_final: 0.8348 (m-10) REVERT: c 583 ILE cc_start: 0.8470 (mp) cc_final: 0.7904 (tp) REVERT: c 599 ARG cc_start: 0.7506 (tmt90) cc_final: 0.7119 (ttt-90) REVERT: c 639 LYS cc_start: 0.8028 (tppp) cc_final: 0.7782 (mmmm) REVERT: c 643 PHE cc_start: 0.7851 (m-80) cc_final: 0.7595 (m-80) REVERT: c 758 VAL cc_start: 0.8522 (t) cc_final: 0.8198 (m) REVERT: c 768 ILE cc_start: 0.7562 (OUTLIER) cc_final: 0.7339 (mt) REVERT: c 772 GLU cc_start: 0.8326 (mm-30) cc_final: 0.8082 (tt0) REVERT: d 77 TYR cc_start: 0.8082 (m-80) cc_final: 0.7598 (m-80) REVERT: d 80 VAL cc_start: 0.8646 (p) cc_final: 0.8311 (m) REVERT: d 84 SER cc_start: 0.8928 (t) cc_final: 0.8610 (p) REVERT: d 149 ASN cc_start: 0.8414 (p0) cc_final: 0.8153 (p0) REVERT: d 170 ASN cc_start: 0.8632 (t0) cc_final: 0.8291 (t0) REVERT: d 183 SER cc_start: 0.8773 (t) cc_final: 0.8443 (p) REVERT: d 196 LEU cc_start: 0.8531 (tp) cc_final: 0.8292 (tt) REVERT: d 215 VAL cc_start: 0.8858 (t) cc_final: 0.8483 (p) REVERT: d 242 GLN cc_start: 0.7748 (pm20) cc_final: 0.7513 (pm20) REVERT: d 305 TRP cc_start: 0.8421 (m-10) cc_final: 0.8193 (m-10) REVERT: d 314 ARG cc_start: 0.8267 (ptm-80) cc_final: 0.8005 (ptm160) REVERT: d 330 LYS cc_start: 0.7510 (tttt) cc_final: 0.7097 (ttmm) REVERT: d 338 ASN cc_start: 0.8845 (t0) cc_final: 0.8205 (t0) REVERT: d 382 ILE cc_start: 0.8242 (pp) cc_final: 0.7755 (tp) REVERT: d 385 LEU cc_start: 0.8432 (OUTLIER) cc_final: 0.8098 (pp) REVERT: d 407 VAL cc_start: 0.8553 (t) cc_final: 0.8265 (m) REVERT: d 452 PHE cc_start: 0.8147 (t80) cc_final: 0.7736 (t80) REVERT: d 548 ASN cc_start: 0.8460 (t0) cc_final: 0.8171 (t0) REVERT: d 583 ILE cc_start: 0.8470 (mp) cc_final: 0.7965 (tp) REVERT: d 599 ARG cc_start: 0.7592 (tmt90) cc_final: 0.7265 (ttt-90) REVERT: d 695 THR cc_start: 0.8306 (p) cc_final: 0.7994 (t) REVERT: d 778 ILE cc_start: 0.8229 (mt) cc_final: 0.7942 (mm) REVERT: d 784 GLU cc_start: 0.7548 (tt0) cc_final: 0.7260 (tt0) REVERT: e 15 ILE cc_start: 0.8190 (mt) cc_final: 0.7818 (tt) REVERT: e 84 SER cc_start: 0.8679 (t) cc_final: 0.8366 (p) REVERT: e 160 GLN cc_start: 0.8053 (mm-40) cc_final: 0.7704 (mt0) REVERT: e 183 SER cc_start: 0.8679 (t) cc_final: 0.8333 (p) REVERT: e 212 THR cc_start: 0.8844 (m) cc_final: 0.8457 (p) REVERT: e 250 TYR cc_start: 0.8041 (m-80) cc_final: 0.7705 (m-10) REVERT: e 282 VAL cc_start: 0.8608 (t) cc_final: 0.8289 (p) REVERT: e 338 ASN cc_start: 0.8790 (t0) cc_final: 0.8513 (t0) REVERT: e 346 SER cc_start: 0.8870 (p) cc_final: 0.8476 (m) REVERT: e 407 VAL cc_start: 0.8380 (t) cc_final: 0.8124 (m) REVERT: e 445 VAL cc_start: 0.9008 (p) cc_final: 0.8678 (m) REVERT: e 452 PHE cc_start: 0.8093 (t80) cc_final: 0.7688 (t80) REVERT: e 572 PHE cc_start: 0.8555 (m-10) cc_final: 0.8288 (m-10) REVERT: e 583 ILE cc_start: 0.8481 (mp) cc_final: 0.7918 (tp) REVERT: e 599 ARG cc_start: 0.7548 (tmt90) cc_final: 0.7227 (ttt-90) REVERT: e 639 LYS cc_start: 0.8022 (tppp) cc_final: 0.7768 (mmmm) REVERT: e 643 PHE cc_start: 0.7871 (m-80) cc_final: 0.7646 (m-80) REVERT: e 758 VAL cc_start: 0.8501 (t) cc_final: 0.8147 (m) REVERT: e 768 ILE cc_start: 0.7555 (OUTLIER) cc_final: 0.7332 (mt) REVERT: e 772 GLU cc_start: 0.8334 (mm-30) cc_final: 0.8098 (tt0) REVERT: f 10 ASN cc_start: 0.7492 (p0) cc_final: 0.7189 (p0) REVERT: f 84 SER cc_start: 0.8650 (t) cc_final: 0.8344 (p) REVERT: f 102 ASN cc_start: 0.8312 (m110) cc_final: 0.8012 (m110) REVERT: f 160 GLN cc_start: 0.7998 (mm110) cc_final: 0.7537 (mt0) REVERT: f 170 ASN cc_start: 0.8432 (t0) cc_final: 0.8038 (t0) REVERT: f 183 SER cc_start: 0.8764 (t) cc_final: 0.8428 (p) REVERT: f 215 VAL cc_start: 0.8755 (t) cc_final: 0.8413 (p) REVERT: f 250 TYR cc_start: 0.8312 (m-80) cc_final: 0.7906 (m-80) REVERT: f 335 VAL cc_start: 0.8294 (t) cc_final: 0.8082 (m) REVERT: f 346 SER cc_start: 0.8877 (p) cc_final: 0.8376 (m) REVERT: f 350 ASP cc_start: 0.7468 (OUTLIER) cc_final: 0.7196 (m-30) REVERT: f 367 ILE cc_start: 0.8391 (mp) cc_final: 0.8036 (mm) REVERT: f 388 ASP cc_start: 0.8233 (m-30) cc_final: 0.7885 (t0) REVERT: f 391 ILE cc_start: 0.8069 (pp) cc_final: 0.7796 (pt) REVERT: f 407 VAL cc_start: 0.8619 (t) cc_final: 0.8331 (m) REVERT: f 439 LEU cc_start: 0.8483 (pp) cc_final: 0.8272 (pp) REVERT: f 452 PHE cc_start: 0.8089 (t80) cc_final: 0.7733 (t80) REVERT: f 548 ASN cc_start: 0.8515 (t0) cc_final: 0.8131 (t0) REVERT: f 590 TYR cc_start: 0.8412 (p90) cc_final: 0.8187 (p90) REVERT: f 645 GLN cc_start: 0.8465 (pt0) cc_final: 0.8049 (pt0) REVERT: f 666 MET cc_start: 0.7685 (mmt) cc_final: 0.7154 (mmt) REVERT: f 712 ASN cc_start: 0.8448 (t0) cc_final: 0.8116 (t0) REVERT: f 765 THR cc_start: 0.8194 (m) cc_final: 0.7820 (p) outliers start: 476 outliers final: 203 residues processed: 3037 average time/residue: 0.8944 time to fit residues: 4760.0834 Evaluate side-chains 2737 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 2496 time to evaluate : 9.013 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 147 LEU Chi-restraints excluded: chain A residue 173 PHE Chi-restraints excluded: chain A residue 300 VAL Chi-restraints excluded: chain A residue 305 ILE Chi-restraints excluded: chain A residue 442 LEU Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 80 MET Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 139 VAL Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 173 PHE Chi-restraints excluded: chain B residue 260 ASP Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 352 LEU Chi-restraints excluded: chain B residue 370 THR Chi-restraints excluded: chain B residue 379 SER Chi-restraints excluded: chain B residue 452 LEU Chi-restraints excluded: chain C residue 38 THR Chi-restraints excluded: chain C residue 69 LEU Chi-restraints excluded: chain C residue 147 LEU Chi-restraints excluded: chain C residue 213 VAL Chi-restraints excluded: chain C residue 305 ILE Chi-restraints excluded: chain C residue 320 VAL Chi-restraints excluded: chain C residue 442 LEU Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 75 LEU Chi-restraints excluded: chain D residue 80 MET Chi-restraints excluded: chain D residue 147 LEU Chi-restraints excluded: chain D residue 173 PHE Chi-restraints excluded: chain D residue 305 ILE Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 370 THR Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 466 ILE Chi-restraints excluded: chain E residue 38 THR Chi-restraints excluded: chain E residue 69 LEU Chi-restraints excluded: chain E residue 118 MET Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 300 VAL Chi-restraints excluded: chain E residue 306 THR Chi-restraints excluded: chain E residue 320 VAL Chi-restraints excluded: chain E residue 442 LEU Chi-restraints excluded: chain F residue 163 LEU Chi-restraints excluded: chain F residue 173 PHE Chi-restraints excluded: chain F residue 320 VAL Chi-restraints excluded: chain F residue 326 ASP Chi-restraints excluded: chain F residue 370 THR Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 173 PHE Chi-restraints excluded: chain G residue 300 VAL Chi-restraints excluded: chain G residue 305 ILE Chi-restraints excluded: chain G residue 442 LEU Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 80 MET Chi-restraints excluded: chain H residue 130 LEU Chi-restraints excluded: chain H residue 139 VAL Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 173 PHE Chi-restraints excluded: chain H residue 305 ILE Chi-restraints excluded: chain H residue 320 VAL Chi-restraints excluded: chain H residue 326 ASP Chi-restraints excluded: chain H residue 352 LEU Chi-restraints excluded: chain H residue 370 THR Chi-restraints excluded: chain H residue 379 SER Chi-restraints excluded: chain H residue 452 LEU Chi-restraints excluded: chain I residue 38 THR Chi-restraints excluded: chain I residue 69 LEU Chi-restraints excluded: chain I residue 147 LEU Chi-restraints excluded: chain I residue 305 ILE Chi-restraints excluded: chain I residue 320 VAL Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 430 LEU Chi-restraints excluded: chain I residue 442 LEU Chi-restraints excluded: chain I residue 472 ASN Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 80 MET Chi-restraints excluded: chain J residue 147 LEU Chi-restraints excluded: chain J residue 163 LEU Chi-restraints excluded: chain J residue 173 PHE Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 320 VAL Chi-restraints excluded: chain J residue 370 THR Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain K residue 38 THR Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 173 PHE Chi-restraints excluded: chain K residue 270 GLU Chi-restraints excluded: chain K residue 300 VAL Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 320 VAL Chi-restraints excluded: chain K residue 442 LEU Chi-restraints excluded: chain L residue 163 LEU Chi-restraints excluded: chain L residue 173 PHE Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 305 ILE Chi-restraints excluded: chain L residue 320 VAL Chi-restraints excluded: chain L residue 326 ASP Chi-restraints excluded: chain L residue 370 THR Chi-restraints excluded: chain M residue 54 ILE Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 29 VAL Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 85 LEU Chi-restraints excluded: chain N residue 108 SER Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain O residue 184 LEU Chi-restraints excluded: chain P residue 79 VAL Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 177 ASP Chi-restraints excluded: chain Q residue 54 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 79 VAL Chi-restraints excluded: chain Q residue 85 LEU Chi-restraints excluded: chain Q residue 88 MET Chi-restraints excluded: chain Q residue 172 MET Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 85 LEU Chi-restraints excluded: chain R residue 177 ASP Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 85 LEU Chi-restraints excluded: chain T residue 108 SER Chi-restraints excluded: chain U residue 54 ILE Chi-restraints excluded: chain U residue 79 VAL Chi-restraints excluded: chain U residue 85 LEU Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain W residue 54 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 79 VAL Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 184 LEU Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 85 LEU Chi-restraints excluded: chain X residue 177 ASP Chi-restraints excluded: chain a residue 22 LEU Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 188 VAL Chi-restraints excluded: chain a residue 210 ASP Chi-restraints excluded: chain a residue 232 SER Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 351 VAL Chi-restraints excluded: chain a residue 385 LEU Chi-restraints excluded: chain a residue 431 THR Chi-restraints excluded: chain a residue 531 LEU Chi-restraints excluded: chain a residue 631 ILE Chi-restraints excluded: chain a residue 717 ASP Chi-restraints excluded: chain a residue 730 THR Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 SER Chi-restraints excluded: chain b residue 232 SER Chi-restraints excluded: chain b residue 243 LEU Chi-restraints excluded: chain b residue 295 LEU Chi-restraints excluded: chain b residue 351 VAL Chi-restraints excluded: chain b residue 397 THR Chi-restraints excluded: chain b residue 478 ASP Chi-restraints excluded: chain b residue 531 LEU Chi-restraints excluded: chain b residue 565 LEU Chi-restraints excluded: chain b residue 632 THR Chi-restraints excluded: chain b residue 695 THR Chi-restraints excluded: chain b residue 730 THR Chi-restraints excluded: chain c residue 8 ILE Chi-restraints excluded: chain c residue 22 LEU Chi-restraints excluded: chain c residue 78 TYR Chi-restraints excluded: chain c residue 133 VAL Chi-restraints excluded: chain c residue 170 ASN Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain c residue 214 ASN Chi-restraints excluded: chain c residue 217 GLN Chi-restraints excluded: chain c residue 232 SER Chi-restraints excluded: chain c residue 243 LEU Chi-restraints excluded: chain c residue 337 THR Chi-restraints excluded: chain c residue 350 ASP Chi-restraints excluded: chain c residue 413 LEU Chi-restraints excluded: chain c residue 431 THR Chi-restraints excluded: chain c residue 478 ASP Chi-restraints excluded: chain c residue 544 ASP Chi-restraints excluded: chain c residue 594 MET Chi-restraints excluded: chain c residue 631 ILE Chi-restraints excluded: chain c residue 687 THR Chi-restraints excluded: chain c residue 695 THR Chi-restraints excluded: chain c residue 730 THR Chi-restraints excluded: chain c residue 768 ILE Chi-restraints excluded: chain d residue 22 LEU Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 188 VAL Chi-restraints excluded: chain d residue 232 SER Chi-restraints excluded: chain d residue 295 LEU Chi-restraints excluded: chain d residue 351 VAL Chi-restraints excluded: chain d residue 385 LEU Chi-restraints excluded: chain d residue 431 THR Chi-restraints excluded: chain d residue 531 LEU Chi-restraints excluded: chain d residue 631 ILE Chi-restraints excluded: chain d residue 717 ASP Chi-restraints excluded: chain d residue 730 THR Chi-restraints excluded: chain e residue 8 ILE Chi-restraints excluded: chain e residue 22 LEU Chi-restraints excluded: chain e residue 78 TYR Chi-restraints excluded: chain e residue 133 VAL Chi-restraints excluded: chain e residue 170 ASN Chi-restraints excluded: chain e residue 188 VAL Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 232 SER Chi-restraints excluded: chain e residue 243 LEU Chi-restraints excluded: chain e residue 337 THR Chi-restraints excluded: chain e residue 350 ASP Chi-restraints excluded: chain e residue 431 THR Chi-restraints excluded: chain e residue 478 ASP Chi-restraints excluded: chain e residue 544 ASP Chi-restraints excluded: chain e residue 594 MET Chi-restraints excluded: chain e residue 687 THR Chi-restraints excluded: chain e residue 695 THR Chi-restraints excluded: chain e residue 730 THR Chi-restraints excluded: chain e residue 768 ILE Chi-restraints excluded: chain f residue 22 LEU Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 232 SER Chi-restraints excluded: chain f residue 243 LEU Chi-restraints excluded: chain f residue 295 LEU Chi-restraints excluded: chain f residue 350 ASP Chi-restraints excluded: chain f residue 351 VAL Chi-restraints excluded: chain f residue 397 THR Chi-restraints excluded: chain f residue 478 ASP Chi-restraints excluded: chain f residue 531 LEU Chi-restraints excluded: chain f residue 565 LEU Chi-restraints excluded: chain f residue 695 THR Chi-restraints excluded: chain f residue 730 THR Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1272 random chunks: chunk 641 optimal weight: 0.5980 chunk 358 optimal weight: 5.9990 chunk 961 optimal weight: 8.9990 chunk 786 optimal weight: 0.0070 chunk 318 optimal weight: 0.0970 chunk 1157 optimal weight: 0.9990 chunk 1250 optimal weight: 2.9990 chunk 1030 optimal weight: 3.9990 chunk 1147 optimal weight: 7.9990 chunk 394 optimal weight: 9.9990 chunk 928 optimal weight: 5.9990 overall best weight: 0.9400 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 409 GLN ** B 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 142 ASN E 178 GLN ** E 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 412 GLN ** G 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 175 ASN ** H 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 409 GLN ** H 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 142 ASN I 175 ASN ** I 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 142 ASN K 178 GLN ** K 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** L 281 ASN L 412 GLN M 62 ASN ** M 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 120 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 62 ASN ** Q 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 62 ASN ** S 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 53 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 62 ASN W 76 ASN ** W 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 137 ASN a 190 ASN ** a 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 617 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 190 ASN ** c 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 617 HIS d 67 HIS d 137 ASN d 356 ASN ** d 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 114 ASN ** e 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 537 GLN ** e 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 438 ASN f 537 GLN ** f 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7695 moved from start: 0.2957 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.093 103050 Z= 0.223 Angle : 0.705 11.789 139794 Z= 0.359 Chirality : 0.046 0.198 15390 Planarity : 0.005 0.065 18420 Dihedral : 6.473 59.931 14212 Min Nonbonded Distance : 2.132 Molprobity Statistics. All-atom Clashscore : 14.14 Ramachandran Plot: Outliers : 0.06 % Allowed : 9.77 % Favored : 90.17 % Rotamer: Outliers : 5.01 % Allowed : 16.68 % Favored : 78.30 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.44 (0.07), residues: 12714 helix: 0.34 (0.09), residues: 3480 sheet: -1.68 (0.10), residues: 2628 loop : -2.78 (0.07), residues: 6606 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.020 0.001 TRP b 324 HIS 0.007 0.001 HIS f 221 PHE 0.027 0.002 PHE C 187 TYR 0.029 0.002 TYR O 96 ARG 0.009 0.001 ARG f 599 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3104 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 549 poor density : 2555 time to evaluate : 8.799 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 59 GLN cc_start: 0.8543 (pp30) cc_final: 0.8026 (pp30) REVERT: A 64 ARG cc_start: 0.8116 (ttp-110) cc_final: 0.7553 (ttt-90) REVERT: A 155 TYR cc_start: 0.8922 (t80) cc_final: 0.8713 (t80) REVERT: A 282 LEU cc_start: 0.8822 (tp) cc_final: 0.8580 (mt) REVERT: A 354 PHE cc_start: 0.7748 (t80) cc_final: 0.7252 (t80) REVERT: A 389 TYR cc_start: 0.8468 (t80) cc_final: 0.8051 (t80) REVERT: A 430 LEU cc_start: 0.8959 (tp) cc_final: 0.8750 (tp) REVERT: B 37 TYR cc_start: 0.8257 (m-80) cc_final: 0.7061 (m-80) REVERT: B 69 LEU cc_start: 0.8407 (OUTLIER) cc_final: 0.8187 (tp) REVERT: B 116 ILE cc_start: 0.8536 (OUTLIER) cc_final: 0.8286 (tp) REVERT: B 125 SER cc_start: 0.8247 (m) cc_final: 0.7795 (p) REVERT: B 237 VAL cc_start: 0.7639 (t) cc_final: 0.7434 (p) REVERT: B 238 GLN cc_start: 0.8299 (tm-30) cc_final: 0.7808 (mp10) REVERT: B 389 TYR cc_start: 0.8811 (t80) cc_final: 0.8466 (t80) REVERT: B 394 GLN cc_start: 0.8470 (tt0) cc_final: 0.8228 (tm-30) REVERT: B 442 LEU cc_start: 0.5107 (OUTLIER) cc_final: 0.4647 (mt) REVERT: B 452 LEU cc_start: 0.8468 (OUTLIER) cc_final: 0.8252 (tt) REVERT: C 56 THR cc_start: 0.9295 (t) cc_final: 0.8998 (p) REVERT: C 64 ARG cc_start: 0.8300 (ttp-110) cc_final: 0.7619 (ttt-90) REVERT: C 69 LEU cc_start: 0.8299 (OUTLIER) cc_final: 0.7981 (tp) REVERT: C 155 TYR cc_start: 0.9141 (t80) cc_final: 0.8914 (t80) REVERT: C 157 PRO cc_start: 0.8838 (Cg_endo) cc_final: 0.8564 (Cg_exo) REVERT: C 240 SER cc_start: 0.9121 (t) cc_final: 0.8870 (p) REVERT: C 442 LEU cc_start: 0.5869 (OUTLIER) cc_final: 0.5432 (mt) REVERT: C 455 MET cc_start: 0.4683 (tpt) cc_final: 0.4287 (tpp) REVERT: C 472 ASN cc_start: 0.7262 (OUTLIER) cc_final: 0.6914 (t0) REVERT: D 11 ASP cc_start: 0.8829 (t0) cc_final: 0.8614 (t0) REVERT: D 69 LEU cc_start: 0.8351 (OUTLIER) cc_final: 0.8106 (tp) REVERT: D 394 GLN cc_start: 0.8445 (tt0) cc_final: 0.8150 (tm-30) REVERT: D 442 LEU cc_start: 0.4748 (OUTLIER) cc_final: 0.4353 (mt) REVERT: E 64 ARG cc_start: 0.8315 (ttp-110) cc_final: 0.7736 (ttt-90) REVERT: E 157 PRO cc_start: 0.8772 (Cg_endo) cc_final: 0.8546 (Cg_exo) REVERT: E 442 LEU cc_start: 0.5869 (OUTLIER) cc_final: 0.5370 (mt) REVERT: E 443 GLU cc_start: 0.7695 (tt0) cc_final: 0.7469 (mt-10) REVERT: E 465 MET cc_start: 0.6414 (ttp) cc_final: 0.5544 (tmm) REVERT: F 112 MET cc_start: 0.8141 (tpt) cc_final: 0.7914 (tpt) REVERT: F 116 ILE cc_start: 0.8558 (tt) cc_final: 0.8326 (tp) REVERT: F 394 GLN cc_start: 0.8330 (tt0) cc_final: 0.7922 (tm-30) REVERT: F 442 LEU cc_start: 0.5514 (OUTLIER) cc_final: 0.5066 (mt) REVERT: G 59 GLN cc_start: 0.8544 (pp30) cc_final: 0.8056 (pp30) REVERT: G 64 ARG cc_start: 0.8117 (ttp-110) cc_final: 0.7544 (ttt-90) REVERT: G 155 TYR cc_start: 0.8981 (t80) cc_final: 0.8765 (t80) REVERT: G 157 PRO cc_start: 0.8842 (Cg_endo) cc_final: 0.8380 (Cg_exo) REVERT: G 173 PHE cc_start: 0.8672 (OUTLIER) cc_final: 0.8175 (m-80) REVERT: G 455 MET cc_start: 0.4868 (tpt) cc_final: 0.4628 (tpp) REVERT: G 465 MET cc_start: 0.6351 (ttp) cc_final: 0.6093 (tmm) REVERT: H 69 LEU cc_start: 0.8419 (OUTLIER) cc_final: 0.8202 (tp) REVERT: H 116 ILE cc_start: 0.8552 (OUTLIER) cc_final: 0.8300 (tp) REVERT: H 238 GLN cc_start: 0.8287 (tm-30) cc_final: 0.7780 (mp10) REVERT: H 330 LEU cc_start: 0.8726 (tp) cc_final: 0.8427 (tt) REVERT: H 389 TYR cc_start: 0.8777 (t80) cc_final: 0.8538 (t80) REVERT: H 394 GLN cc_start: 0.8505 (tt0) cc_final: 0.8248 (tm-30) REVERT: H 442 LEU cc_start: 0.5087 (OUTLIER) cc_final: 0.4646 (mt) REVERT: H 452 LEU cc_start: 0.8500 (tp) cc_final: 0.8291 (tt) REVERT: I 56 THR cc_start: 0.9271 (t) cc_final: 0.8968 (p) REVERT: I 69 LEU cc_start: 0.8375 (OUTLIER) cc_final: 0.8060 (tp) REVERT: I 155 TYR cc_start: 0.9136 (t80) cc_final: 0.8925 (t80) REVERT: I 157 PRO cc_start: 0.8810 (Cg_endo) cc_final: 0.8565 (Cg_exo) REVERT: I 240 SER cc_start: 0.9078 (t) cc_final: 0.8838 (p) REVERT: I 258 ARG cc_start: 0.8456 (ptp90) cc_final: 0.8169 (ptt180) REVERT: I 389 TYR cc_start: 0.8865 (t80) cc_final: 0.8499 (t80) REVERT: I 442 LEU cc_start: 0.5819 (OUTLIER) cc_final: 0.5384 (mt) REVERT: I 465 MET cc_start: 0.5389 (ttt) cc_final: 0.4753 (tmm) REVERT: I 472 ASN cc_start: 0.7230 (OUTLIER) cc_final: 0.6874 (t0) REVERT: J 59 GLN cc_start: 0.7826 (pp30) cc_final: 0.7565 (pm20) REVERT: J 69 LEU cc_start: 0.8341 (OUTLIER) cc_final: 0.8100 (tp) REVERT: J 192 GLU cc_start: 0.8011 (tt0) cc_final: 0.7785 (mp0) REVERT: J 394 GLN cc_start: 0.8431 (tt0) cc_final: 0.8129 (tm-30) REVERT: J 420 GLU cc_start: 0.6393 (pt0) cc_final: 0.6186 (tp30) REVERT: J 442 LEU cc_start: 0.4718 (OUTLIER) cc_final: 0.4337 (mt) REVERT: K 64 ARG cc_start: 0.8264 (ttp-110) cc_final: 0.7680 (ttt-90) REVERT: K 157 PRO cc_start: 0.8750 (Cg_endo) cc_final: 0.8516 (Cg_exo) REVERT: K 442 LEU cc_start: 0.5914 (OUTLIER) cc_final: 0.5427 (mt) REVERT: K 443 GLU cc_start: 0.7656 (tt0) cc_final: 0.7408 (mt-10) REVERT: K 465 MET cc_start: 0.6446 (ttp) cc_final: 0.5576 (tmm) REVERT: L 112 MET cc_start: 0.8033 (tpt) cc_final: 0.7745 (tpt) REVERT: L 116 ILE cc_start: 0.8594 (tt) cc_final: 0.8385 (tp) REVERT: L 394 GLN cc_start: 0.8372 (tt0) cc_final: 0.7915 (tm-30) REVERT: L 442 LEU cc_start: 0.5540 (OUTLIER) cc_final: 0.5130 (mt) REVERT: M 13 GLU cc_start: 0.8451 (tt0) cc_final: 0.8243 (tt0) REVERT: M 29 VAL cc_start: 0.8730 (t) cc_final: 0.8501 (p) REVERT: M 60 THR cc_start: 0.8912 (p) cc_final: 0.8450 (m) REVERT: M 113 PHE cc_start: 0.8188 (m-10) cc_final: 0.7953 (m-80) REVERT: M 148 ASN cc_start: 0.7870 (m110) cc_final: 0.7371 (m110) REVERT: M 163 GLU cc_start: 0.7592 (tp30) cc_final: 0.7292 (tp30) REVERT: M 164 GLU cc_start: 0.8290 (tt0) cc_final: 0.7968 (tt0) REVERT: M 172 MET cc_start: 0.7797 (mmm) cc_final: 0.7508 (tpp) REVERT: N 17 VAL cc_start: 0.9045 (p) cc_final: 0.8820 (t) REVERT: N 53 GLN cc_start: 0.8111 (tm130) cc_final: 0.7890 (tm-30) REVERT: N 76 ASN cc_start: 0.8605 (t0) cc_final: 0.8356 (t0) REVERT: N 89 SER cc_start: 0.8667 (t) cc_final: 0.8309 (m) REVERT: N 111 ASP cc_start: 0.8951 (t0) cc_final: 0.8670 (p0) REVERT: N 147 ASN cc_start: 0.8050 (t0) cc_final: 0.7762 (t0) REVERT: N 157 GLU cc_start: 0.7505 (tm-30) cc_final: 0.7268 (tm-30) REVERT: N 172 MET cc_start: 0.7789 (mmm) cc_final: 0.7521 (tpp) REVERT: N 177 ASP cc_start: 0.8471 (OUTLIER) cc_final: 0.8271 (m-30) REVERT: O 47 LEU cc_start: 0.8134 (OUTLIER) cc_final: 0.7891 (tt) REVERT: O 60 THR cc_start: 0.8625 (p) cc_final: 0.8236 (m) REVERT: O 85 LEU cc_start: 0.8480 (OUTLIER) cc_final: 0.8169 (tp) REVERT: O 130 MET cc_start: 0.8234 (mmm) cc_final: 0.7559 (mmm) REVERT: O 148 ASN cc_start: 0.8142 (m110) cc_final: 0.7471 (m-40) REVERT: P 53 GLN cc_start: 0.8314 (tm-30) cc_final: 0.7989 (tm-30) REVERT: P 117 ILE cc_start: 0.7856 (mm) cc_final: 0.7552 (tt) REVERT: P 175 GLU cc_start: 0.7596 (tm-30) cc_final: 0.6752 (tm-30) REVERT: P 176 MET cc_start: 0.7912 (mtt) cc_final: 0.7516 (mtt) REVERT: P 183 MET cc_start: 0.6406 (mtm) cc_final: 0.6036 (mtp) REVERT: Q 53 GLN cc_start: 0.8405 (tm130) cc_final: 0.8008 (tm-30) REVERT: Q 60 THR cc_start: 0.8743 (p) cc_final: 0.8505 (m) REVERT: Q 76 ASN cc_start: 0.8619 (t160) cc_final: 0.8005 (t0) REVERT: Q 85 LEU cc_start: 0.8366 (OUTLIER) cc_final: 0.7997 (tp) REVERT: Q 148 ASN cc_start: 0.8278 (m-40) cc_final: 0.8069 (m110) REVERT: Q 177 ASP cc_start: 0.8162 (OUTLIER) cc_final: 0.7844 (m-30) REVERT: Q 178 TYR cc_start: 0.8156 (t80) cc_final: 0.7592 (t80) REVERT: R 14 LEU cc_start: 0.8379 (OUTLIER) cc_final: 0.8047 (tt) REVERT: R 85 LEU cc_start: 0.8882 (OUTLIER) cc_final: 0.8553 (mt) REVERT: R 130 MET cc_start: 0.7942 (mmm) cc_final: 0.7623 (mtp) REVERT: R 185 ASP cc_start: 0.8339 (t0) cc_final: 0.7823 (t0) REVERT: S 13 GLU cc_start: 0.8430 (tt0) cc_final: 0.8224 (tt0) REVERT: S 60 THR cc_start: 0.8895 (p) cc_final: 0.8456 (m) REVERT: S 113 PHE cc_start: 0.8186 (m-10) cc_final: 0.7949 (m-80) REVERT: S 148 ASN cc_start: 0.7877 (m110) cc_final: 0.7369 (m-40) REVERT: S 163 GLU cc_start: 0.7591 (tp30) cc_final: 0.7284 (tp30) REVERT: S 164 GLU cc_start: 0.8281 (tt0) cc_final: 0.7972 (tt0) REVERT: S 172 MET cc_start: 0.7900 (mmm) cc_final: 0.7697 (mmm) REVERT: T 17 VAL cc_start: 0.9012 (p) cc_final: 0.8803 (t) REVERT: T 53 GLN cc_start: 0.8081 (tm130) cc_final: 0.7609 (tm-30) REVERT: T 76 ASN cc_start: 0.8593 (t0) cc_final: 0.8369 (t0) REVERT: T 89 SER cc_start: 0.8594 (t) cc_final: 0.8287 (m) REVERT: T 111 ASP cc_start: 0.8945 (t0) cc_final: 0.8675 (p0) REVERT: T 147 ASN cc_start: 0.8027 (t0) cc_final: 0.7731 (t0) REVERT: T 185 ASP cc_start: 0.8229 (t70) cc_final: 0.8005 (t0) REVERT: U 47 LEU cc_start: 0.8143 (OUTLIER) cc_final: 0.7888 (tt) REVERT: U 60 THR cc_start: 0.8695 (p) cc_final: 0.8231 (m) REVERT: U 85 LEU cc_start: 0.8491 (OUTLIER) cc_final: 0.8159 (tp) REVERT: U 130 MET cc_start: 0.8263 (mmm) cc_final: 0.7512 (mmm) REVERT: U 172 MET cc_start: 0.8197 (mmt) cc_final: 0.7922 (tpp) REVERT: U 175 GLU cc_start: 0.8220 (tm-30) cc_final: 0.7806 (tm-30) REVERT: V 14 LEU cc_start: 0.8015 (OUTLIER) cc_final: 0.7711 (tt) REVERT: V 77 LEU cc_start: 0.8034 (tp) cc_final: 0.7724 (tp) REVERT: V 111 ASP cc_start: 0.8825 (t0) cc_final: 0.8535 (p0) REVERT: V 117 ILE cc_start: 0.7874 (mm) cc_final: 0.7560 (tt) REVERT: V 185 ASP cc_start: 0.8514 (t0) cc_final: 0.7895 (t0) REVERT: W 53 GLN cc_start: 0.8381 (tm130) cc_final: 0.8011 (tm-30) REVERT: W 76 ASN cc_start: 0.8519 (t0) cc_final: 0.8036 (t0) REVERT: W 85 LEU cc_start: 0.8349 (OUTLIER) cc_final: 0.7972 (tp) REVERT: W 172 MET cc_start: 0.8121 (OUTLIER) cc_final: 0.7844 (tpp) REVERT: W 177 ASP cc_start: 0.8153 (t0) cc_final: 0.7894 (m-30) REVERT: X 14 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.8038 (tt) REVERT: X 60 THR cc_start: 0.8163 (p) cc_final: 0.7943 (m) REVERT: X 85 LEU cc_start: 0.8909 (OUTLIER) cc_final: 0.8579 (mt) REVERT: X 130 MET cc_start: 0.7927 (mmm) cc_final: 0.7629 (mtp) REVERT: X 185 ASP cc_start: 0.8280 (t0) cc_final: 0.7859 (t0) REVERT: a 77 TYR cc_start: 0.8024 (m-80) cc_final: 0.7501 (m-10) REVERT: a 84 SER cc_start: 0.8879 (t) cc_final: 0.8583 (p) REVERT: a 149 ASN cc_start: 0.8387 (p0) cc_final: 0.8117 (p0) REVERT: a 155 ASN cc_start: 0.7084 (m110) cc_final: 0.6653 (m-40) REVERT: a 160 GLN cc_start: 0.8025 (mm-40) cc_final: 0.7618 (mt0) REVERT: a 170 ASN cc_start: 0.8641 (t0) cc_final: 0.8282 (t0) REVERT: a 183 SER cc_start: 0.8817 (t) cc_final: 0.8509 (p) REVERT: a 215 VAL cc_start: 0.8854 (t) cc_final: 0.8547 (p) REVERT: a 305 TRP cc_start: 0.8490 (m-10) cc_final: 0.8165 (m-10) REVERT: a 314 ARG cc_start: 0.8528 (ptm-80) cc_final: 0.8107 (ptm160) REVERT: a 334 ASP cc_start: 0.7415 (m-30) cc_final: 0.7005 (m-30) REVERT: a 382 ILE cc_start: 0.8047 (pp) cc_final: 0.7523 (tp) REVERT: a 405 TYR cc_start: 0.7978 (m-80) cc_final: 0.7652 (m-10) REVERT: a 407 VAL cc_start: 0.8585 (t) cc_final: 0.8326 (m) REVERT: a 452 PHE cc_start: 0.8098 (t80) cc_final: 0.7705 (t80) REVERT: a 548 ASN cc_start: 0.8435 (t0) cc_final: 0.8060 (t0) REVERT: a 583 ILE cc_start: 0.8408 (mp) cc_final: 0.7849 (tp) REVERT: a 599 ARG cc_start: 0.7616 (tmt90) cc_final: 0.7218 (ttt-90) REVERT: a 695 THR cc_start: 0.8262 (p) cc_final: 0.7923 (t) REVERT: a 712 ASN cc_start: 0.8362 (t0) cc_final: 0.7994 (t0) REVERT: a 726 ASN cc_start: 0.7868 (t0) cc_final: 0.7660 (p0) REVERT: a 784 GLU cc_start: 0.7555 (tt0) cc_final: 0.7281 (tt0) REVERT: b 10 ASN cc_start: 0.7561 (p0) cc_final: 0.7142 (p0) REVERT: b 84 SER cc_start: 0.8724 (t) cc_final: 0.8353 (p) REVERT: b 102 ASN cc_start: 0.8281 (m110) cc_final: 0.7994 (m110) REVERT: b 160 GLN cc_start: 0.8027 (mm110) cc_final: 0.7607 (mt0) REVERT: b 183 SER cc_start: 0.8763 (t) cc_final: 0.8409 (p) REVERT: b 215 VAL cc_start: 0.8762 (t) cc_final: 0.8439 (p) REVERT: b 250 TYR cc_start: 0.8391 (m-80) cc_final: 0.7929 (m-10) REVERT: b 282 VAL cc_start: 0.8231 (t) cc_final: 0.7769 (p) REVERT: b 288 ARG cc_start: 0.7412 (OUTLIER) cc_final: 0.7092 (ptm-80) REVERT: b 305 TRP cc_start: 0.8401 (m-10) cc_final: 0.8128 (m-10) REVERT: b 346 SER cc_start: 0.8770 (p) cc_final: 0.8341 (m) REVERT: b 350 ASP cc_start: 0.7504 (m-30) cc_final: 0.7214 (m-30) REVERT: b 351 VAL cc_start: 0.8702 (t) cc_final: 0.8466 (m) REVERT: b 367 ILE cc_start: 0.8385 (mp) cc_final: 0.8035 (mm) REVERT: b 388 ASP cc_start: 0.8279 (m-30) cc_final: 0.7654 (t0) REVERT: b 407 VAL cc_start: 0.8642 (t) cc_final: 0.8355 (m) REVERT: b 452 PHE cc_start: 0.8030 (t80) cc_final: 0.7586 (t80) REVERT: b 454 ILE cc_start: 0.8223 (mp) cc_final: 0.7880 (mm) REVERT: b 548 ASN cc_start: 0.8498 (t0) cc_final: 0.8121 (t0) REVERT: b 599 ARG cc_start: 0.7965 (ttt-90) cc_final: 0.7443 (ttt-90) REVERT: b 628 ARG cc_start: 0.8473 (ptp-170) cc_final: 0.8259 (ptt-90) REVERT: b 644 GLU cc_start: 0.8348 (mm-30) cc_final: 0.7970 (mm-30) REVERT: b 666 MET cc_start: 0.7732 (mmt) cc_final: 0.6982 (mmt) REVERT: b 712 ASN cc_start: 0.8417 (t0) cc_final: 0.8147 (t0) REVERT: c 15 ILE cc_start: 0.8208 (mt) cc_final: 0.7834 (tt) REVERT: c 77 TYR cc_start: 0.8015 (m-80) cc_final: 0.7385 (m-80) REVERT: c 84 SER cc_start: 0.8697 (t) cc_final: 0.8407 (p) REVERT: c 160 GLN cc_start: 0.8034 (mm-40) cc_final: 0.7638 (mt0) REVERT: c 183 SER cc_start: 0.8694 (t) cc_final: 0.8341 (p) REVERT: c 282 VAL cc_start: 0.8528 (t) cc_final: 0.8315 (p) REVERT: c 314 ARG cc_start: 0.8461 (ptm-80) cc_final: 0.7873 (ptm160) REVERT: c 338 ASN cc_start: 0.8774 (t0) cc_final: 0.8485 (t0) REVERT: c 346 SER cc_start: 0.8758 (p) cc_final: 0.8496 (m) REVERT: c 374 TYR cc_start: 0.8524 (m-80) cc_final: 0.8272 (m-80) REVERT: c 407 VAL cc_start: 0.8378 (t) cc_final: 0.8121 (m) REVERT: c 445 VAL cc_start: 0.8962 (OUTLIER) cc_final: 0.8656 (m) REVERT: c 452 PHE cc_start: 0.8071 (t80) cc_final: 0.7701 (t80) REVERT: c 599 ARG cc_start: 0.7422 (tmt90) cc_final: 0.7071 (ttt-90) REVERT: c 601 THR cc_start: 0.8612 (m) cc_final: 0.8145 (p) REVERT: c 643 PHE cc_start: 0.7918 (m-80) cc_final: 0.7542 (m-80) REVERT: c 758 VAL cc_start: 0.8370 (t) cc_final: 0.8130 (m) REVERT: c 768 ILE cc_start: 0.7595 (OUTLIER) cc_final: 0.7379 (mt) REVERT: c 772 GLU cc_start: 0.8335 (mm-30) cc_final: 0.8114 (tt0) REVERT: d 77 TYR cc_start: 0.8062 (m-80) cc_final: 0.7802 (m-10) REVERT: d 84 SER cc_start: 0.8869 (t) cc_final: 0.8598 (p) REVERT: d 105 ASN cc_start: 0.8675 (t0) cc_final: 0.8444 (t0) REVERT: d 149 ASN cc_start: 0.8366 (p0) cc_final: 0.8100 (p0) REVERT: d 155 ASN cc_start: 0.7006 (m110) cc_final: 0.6614 (m-40) REVERT: d 160 GLN cc_start: 0.8016 (mm-40) cc_final: 0.7577 (mt0) REVERT: d 170 ASN cc_start: 0.8647 (t0) cc_final: 0.8274 (t0) REVERT: d 183 SER cc_start: 0.8776 (t) cc_final: 0.8446 (p) REVERT: d 215 VAL cc_start: 0.8838 (t) cc_final: 0.8532 (p) REVERT: d 305 TRP cc_start: 0.8520 (m-10) cc_final: 0.8218 (m-10) REVERT: d 334 ASP cc_start: 0.7377 (m-30) cc_final: 0.7018 (m-30) REVERT: d 382 ILE cc_start: 0.8153 (pp) cc_final: 0.7634 (tp) REVERT: d 405 TYR cc_start: 0.8001 (m-80) cc_final: 0.7730 (m-10) REVERT: d 407 VAL cc_start: 0.8569 (t) cc_final: 0.8329 (m) REVERT: d 452 PHE cc_start: 0.8098 (t80) cc_final: 0.7659 (t80) REVERT: d 548 ASN cc_start: 0.8443 (t0) cc_final: 0.8082 (t0) REVERT: d 583 ILE cc_start: 0.8466 (mp) cc_final: 0.7928 (tp) REVERT: d 599 ARG cc_start: 0.7610 (tmt90) cc_final: 0.7196 (ttt-90) REVERT: d 695 THR cc_start: 0.8265 (p) cc_final: 0.7928 (t) REVERT: d 712 ASN cc_start: 0.8346 (t0) cc_final: 0.7982 (t0) REVERT: d 771 ASP cc_start: 0.8064 (m-30) cc_final: 0.7862 (m-30) REVERT: d 784 GLU cc_start: 0.7548 (tt0) cc_final: 0.7241 (tt0) REVERT: e 15 ILE cc_start: 0.8203 (mt) cc_final: 0.7785 (tt) REVERT: e 21 ILE cc_start: 0.7605 (mp) cc_final: 0.7343 (mp) REVERT: e 84 SER cc_start: 0.8662 (t) cc_final: 0.8374 (p) REVERT: e 102 ASN cc_start: 0.8347 (m110) cc_final: 0.7941 (m-40) REVERT: e 160 GLN cc_start: 0.8061 (mm-40) cc_final: 0.7699 (mt0) REVERT: e 183 SER cc_start: 0.8703 (t) cc_final: 0.8344 (p) REVERT: e 250 TYR cc_start: 0.8032 (m-80) cc_final: 0.7779 (m-10) REVERT: e 282 VAL cc_start: 0.8580 (t) cc_final: 0.8334 (p) REVERT: e 308 MET cc_start: 0.8140 (mmm) cc_final: 0.7749 (mmt) REVERT: e 314 ARG cc_start: 0.8503 (ptm-80) cc_final: 0.7952 (ptm160) REVERT: e 338 ASN cc_start: 0.8780 (t0) cc_final: 0.8479 (t0) REVERT: e 346 SER cc_start: 0.8804 (p) cc_final: 0.8524 (m) REVERT: e 407 VAL cc_start: 0.8413 (t) cc_final: 0.8106 (m) REVERT: e 445 VAL cc_start: 0.8957 (OUTLIER) cc_final: 0.8660 (m) REVERT: e 452 PHE cc_start: 0.8082 (t80) cc_final: 0.7708 (t80) REVERT: e 599 ARG cc_start: 0.7512 (tmt90) cc_final: 0.7187 (ttt-90) REVERT: e 643 PHE cc_start: 0.7934 (m-80) cc_final: 0.7611 (m-80) REVERT: e 768 ILE cc_start: 0.7595 (OUTLIER) cc_final: 0.7373 (mt) REVERT: e 772 GLU cc_start: 0.8352 (mm-30) cc_final: 0.8136 (tt0) REVERT: f 10 ASN cc_start: 0.7559 (p0) cc_final: 0.7137 (p0) REVERT: f 62 GLN cc_start: 0.7152 (tp40) cc_final: 0.6912 (tp-100) REVERT: f 84 SER cc_start: 0.8648 (t) cc_final: 0.8358 (p) REVERT: f 102 ASN cc_start: 0.8305 (m110) cc_final: 0.8010 (m110) REVERT: f 160 GLN cc_start: 0.8013 (mm110) cc_final: 0.7590 (mt0) REVERT: f 183 SER cc_start: 0.8774 (t) cc_final: 0.8434 (p) REVERT: f 215 VAL cc_start: 0.8768 (t) cc_final: 0.8420 (p) REVERT: f 250 TYR cc_start: 0.8370 (m-80) cc_final: 0.7971 (m-10) REVERT: f 282 VAL cc_start: 0.8244 (t) cc_final: 0.7767 (p) REVERT: f 308 MET cc_start: 0.8255 (mmm) cc_final: 0.7859 (mmp) REVERT: f 346 SER cc_start: 0.8774 (p) cc_final: 0.8334 (m) REVERT: f 367 ILE cc_start: 0.8370 (mp) cc_final: 0.8013 (mm) REVERT: f 388 ASP cc_start: 0.8253 (m-30) cc_final: 0.7874 (t0) REVERT: f 391 ILE cc_start: 0.8046 (pp) cc_final: 0.7798 (pt) REVERT: f 407 VAL cc_start: 0.8610 (t) cc_final: 0.8368 (m) REVERT: f 452 PHE cc_start: 0.7972 (t80) cc_final: 0.7668 (t80) REVERT: f 548 ASN cc_start: 0.8494 (t0) cc_final: 0.8097 (t0) REVERT: f 590 TYR cc_start: 0.8388 (p90) cc_final: 0.8054 (p90) REVERT: f 599 ARG cc_start: 0.7980 (ttt-90) cc_final: 0.7465 (ttt-90) REVERT: f 644 GLU cc_start: 0.8385 (mm-30) cc_final: 0.8000 (mm-30) REVERT: f 666 MET cc_start: 0.7699 (mmt) cc_final: 0.6680 (mmt) REVERT: f 712 ASN cc_start: 0.8408 (t0) cc_final: 0.8147 (t0) outliers start: 549 outliers final: 274 residues processed: 2849 average time/residue: 0.8730 time to fit residues: 4405.8563 Evaluate side-chains 2745 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 315 poor density : 2430 time to evaluate : 8.785 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 132 GLU Chi-restraints excluded: chain A residue 147 LEU Chi-restraints excluded: chain A residue 173 PHE Chi-restraints excluded: chain A residue 175 ASN Chi-restraints excluded: chain A residue 267 SER Chi-restraints excluded: chain A residue 294 SER Chi-restraints excluded: chain A residue 313 LYS Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 88 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 128 VAL Chi-restraints excluded: chain B residue 130 LEU Chi-restraints excluded: chain B residue 139 VAL Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 173 PHE Chi-restraints excluded: chain B residue 267 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 352 LEU Chi-restraints excluded: chain B residue 370 THR Chi-restraints excluded: chain B residue 442 LEU Chi-restraints excluded: chain B residue 452 LEU Chi-restraints excluded: chain C residue 69 LEU Chi-restraints excluded: chain C residue 136 GLN Chi-restraints excluded: chain C residue 147 LEU Chi-restraints excluded: chain C residue 175 ASN Chi-restraints excluded: chain C residue 294 SER Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 382 GLU Chi-restraints excluded: chain C residue 442 LEU Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 80 MET Chi-restraints excluded: chain D residue 128 VAL Chi-restraints excluded: chain D residue 147 LEU Chi-restraints excluded: chain D residue 173 PHE Chi-restraints excluded: chain D residue 305 ILE Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 392 LEU Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 465 MET Chi-restraints excluded: chain D residue 466 ILE Chi-restraints excluded: chain E residue 118 MET Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 175 ASN Chi-restraints excluded: chain E residue 254 ILE Chi-restraints excluded: chain E residue 294 SER Chi-restraints excluded: chain E residue 300 VAL Chi-restraints excluded: chain E residue 320 VAL Chi-restraints excluded: chain E residue 442 LEU Chi-restraints excluded: chain F residue 80 MET Chi-restraints excluded: chain F residue 128 VAL Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain F residue 163 LEU Chi-restraints excluded: chain F residue 173 PHE Chi-restraints excluded: chain F residue 267 SER Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 320 VAL Chi-restraints excluded: chain F residue 442 LEU Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 132 GLU Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 173 PHE Chi-restraints excluded: chain G residue 175 ASN Chi-restraints excluded: chain G residue 179 MET Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain H residue 128 VAL Chi-restraints excluded: chain H residue 139 VAL Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 173 PHE Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 267 SER Chi-restraints excluded: chain H residue 293 SER Chi-restraints excluded: chain H residue 305 ILE Chi-restraints excluded: chain H residue 320 VAL Chi-restraints excluded: chain H residue 326 ASP Chi-restraints excluded: chain H residue 352 LEU Chi-restraints excluded: chain H residue 370 THR Chi-restraints excluded: chain H residue 442 LEU Chi-restraints excluded: chain H residue 470 ILE Chi-restraints excluded: chain I residue 69 LEU Chi-restraints excluded: chain I residue 139 VAL Chi-restraints excluded: chain I residue 147 LEU Chi-restraints excluded: chain I residue 267 SER Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 358 LEU Chi-restraints excluded: chain I residue 382 GLU Chi-restraints excluded: chain I residue 430 LEU Chi-restraints excluded: chain I residue 442 LEU Chi-restraints excluded: chain I residue 472 ASN Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 128 VAL Chi-restraints excluded: chain J residue 147 LEU Chi-restraints excluded: chain J residue 163 LEU Chi-restraints excluded: chain J residue 173 PHE Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 320 VAL Chi-restraints excluded: chain J residue 370 THR Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 442 LEU Chi-restraints excluded: chain J residue 465 MET Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 175 ASN Chi-restraints excluded: chain K residue 235 MET Chi-restraints excluded: chain K residue 293 SER Chi-restraints excluded: chain K residue 294 SER Chi-restraints excluded: chain K residue 300 VAL Chi-restraints excluded: chain K residue 320 VAL Chi-restraints excluded: chain K residue 442 LEU Chi-restraints excluded: chain L residue 80 MET Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 163 LEU Chi-restraints excluded: chain L residue 173 PHE Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 267 SER Chi-restraints excluded: chain L residue 305 ILE Chi-restraints excluded: chain L residue 320 VAL Chi-restraints excluded: chain L residue 442 LEU Chi-restraints excluded: chain M residue 54 ILE Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain N residue 9 GLU Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 29 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 67 ILE Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 85 LEU Chi-restraints excluded: chain N residue 108 SER Chi-restraints excluded: chain N residue 121 ILE Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 177 ASP Chi-restraints excluded: chain N residue 183 MET Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 191 SER Chi-restraints excluded: chain O residue 47 LEU Chi-restraints excluded: chain O residue 54 ILE Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain P residue 9 GLU Chi-restraints excluded: chain P residue 14 LEU Chi-restraints excluded: chain P residue 54 ILE Chi-restraints excluded: chain P residue 79 VAL Chi-restraints excluded: chain P residue 90 THR Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 177 ASP Chi-restraints excluded: chain Q residue 46 ILE Chi-restraints excluded: chain Q residue 54 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 79 VAL Chi-restraints excluded: chain Q residue 85 LEU Chi-restraints excluded: chain Q residue 88 MET Chi-restraints excluded: chain Q residue 121 ILE Chi-restraints excluded: chain Q residue 177 ASP Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 19 ASP Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 85 LEU Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 170 LEU Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain T residue 9 GLU Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 67 ILE Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 85 LEU Chi-restraints excluded: chain T residue 128 ASP Chi-restraints excluded: chain T residue 183 MET Chi-restraints excluded: chain T residue 190 THR Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain U residue 47 LEU Chi-restraints excluded: chain U residue 54 ILE Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 79 VAL Chi-restraints excluded: chain U residue 85 LEU Chi-restraints excluded: chain V residue 9 GLU Chi-restraints excluded: chain V residue 14 LEU Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 90 THR Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain W residue 46 ILE Chi-restraints excluded: chain W residue 54 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 79 VAL Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 172 MET Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 85 LEU Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain a residue 22 LEU Chi-restraints excluded: chain a residue 78 TYR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 210 ASP Chi-restraints excluded: chain a residue 232 SER Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 270 VAL Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 351 VAL Chi-restraints excluded: chain a residue 431 THR Chi-restraints excluded: chain a residue 445 VAL Chi-restraints excluded: chain a residue 478 ASP Chi-restraints excluded: chain a residue 531 LEU Chi-restraints excluded: chain a residue 631 ILE Chi-restraints excluded: chain a residue 730 THR Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 SER Chi-restraints excluded: chain b residue 78 TYR Chi-restraints excluded: chain b residue 232 SER Chi-restraints excluded: chain b residue 243 LEU Chi-restraints excluded: chain b residue 270 VAL Chi-restraints excluded: chain b residue 288 ARG Chi-restraints excluded: chain b residue 294 THR Chi-restraints excluded: chain b residue 295 LEU Chi-restraints excluded: chain b residue 445 VAL Chi-restraints excluded: chain b residue 478 ASP Chi-restraints excluded: chain b residue 531 LEU Chi-restraints excluded: chain b residue 563 VAL Chi-restraints excluded: chain b residue 565 LEU Chi-restraints excluded: chain b residue 632 THR Chi-restraints excluded: chain b residue 695 THR Chi-restraints excluded: chain b residue 730 THR Chi-restraints excluded: chain c residue 8 ILE Chi-restraints excluded: chain c residue 22 LEU Chi-restraints excluded: chain c residue 78 TYR Chi-restraints excluded: chain c residue 133 VAL Chi-restraints excluded: chain c residue 167 VAL Chi-restraints excluded: chain c residue 170 ASN Chi-restraints excluded: chain c residue 214 ASN Chi-restraints excluded: chain c residue 217 GLN Chi-restraints excluded: chain c residue 232 SER Chi-restraints excluded: chain c residue 243 LEU Chi-restraints excluded: chain c residue 392 ASP Chi-restraints excluded: chain c residue 431 THR Chi-restraints excluded: chain c residue 445 VAL Chi-restraints excluded: chain c residue 478 ASP Chi-restraints excluded: chain c residue 544 ASP Chi-restraints excluded: chain c residue 568 GLU Chi-restraints excluded: chain c residue 594 MET Chi-restraints excluded: chain c residue 631 ILE Chi-restraints excluded: chain c residue 695 THR Chi-restraints excluded: chain c residue 721 GLU Chi-restraints excluded: chain c residue 730 THR Chi-restraints excluded: chain c residue 768 ILE Chi-restraints excluded: chain d residue 22 LEU Chi-restraints excluded: chain d residue 78 TYR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 232 SER Chi-restraints excluded: chain d residue 270 VAL Chi-restraints excluded: chain d residue 295 LEU Chi-restraints excluded: chain d residue 351 VAL Chi-restraints excluded: chain d residue 356 ASN Chi-restraints excluded: chain d residue 384 ASN Chi-restraints excluded: chain d residue 385 LEU Chi-restraints excluded: chain d residue 431 THR Chi-restraints excluded: chain d residue 445 VAL Chi-restraints excluded: chain d residue 478 ASP Chi-restraints excluded: chain d residue 531 LEU Chi-restraints excluded: chain d residue 631 ILE Chi-restraints excluded: chain d residue 730 THR Chi-restraints excluded: chain e residue 8 ILE Chi-restraints excluded: chain e residue 22 LEU Chi-restraints excluded: chain e residue 78 TYR Chi-restraints excluded: chain e residue 133 VAL Chi-restraints excluded: chain e residue 167 VAL Chi-restraints excluded: chain e residue 170 ASN Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 232 SER Chi-restraints excluded: chain e residue 243 LEU Chi-restraints excluded: chain e residue 292 THR Chi-restraints excluded: chain e residue 392 ASP Chi-restraints excluded: chain e residue 431 THR Chi-restraints excluded: chain e residue 445 VAL Chi-restraints excluded: chain e residue 478 ASP Chi-restraints excluded: chain e residue 544 ASP Chi-restraints excluded: chain e residue 568 GLU Chi-restraints excluded: chain e residue 594 MET Chi-restraints excluded: chain e residue 631 ILE Chi-restraints excluded: chain e residue 695 THR Chi-restraints excluded: chain e residue 721 GLU Chi-restraints excluded: chain e residue 730 THR Chi-restraints excluded: chain e residue 768 ILE Chi-restraints excluded: chain f residue 22 LEU Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 78 TYR Chi-restraints excluded: chain f residue 232 SER Chi-restraints excluded: chain f residue 243 LEU Chi-restraints excluded: chain f residue 270 VAL Chi-restraints excluded: chain f residue 295 LEU Chi-restraints excluded: chain f residue 351 VAL Chi-restraints excluded: chain f residue 397 THR Chi-restraints excluded: chain f residue 445 VAL Chi-restraints excluded: chain f residue 478 ASP Chi-restraints excluded: chain f residue 563 VAL Chi-restraints excluded: chain f residue 565 LEU Chi-restraints excluded: chain f residue 687 THR Chi-restraints excluded: chain f residue 695 THR Chi-restraints excluded: chain f residue 730 THR Chi-restraints excluded: chain f residue 757 VAL Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1272 random chunks: chunk 1143 optimal weight: 4.9990 chunk 870 optimal weight: 6.9990 chunk 600 optimal weight: 0.9990 chunk 128 optimal weight: 4.9990 chunk 552 optimal weight: 0.5980 chunk 777 optimal weight: 6.9990 chunk 1161 optimal weight: 0.0070 chunk 1229 optimal weight: 0.7980 chunk 606 optimal weight: 0.4980 chunk 1100 optimal weight: 4.9990 chunk 331 optimal weight: 5.9990 overall best weight: 0.5800 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 142 ASN ** A 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 307 GLN ** A 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 331 GLN B 412 GLN ** C 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 142 ASN ** C 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** C 412 GLN ** C 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** D 281 ASN D 307 GLN ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 412 GLN E 55 GLN ** E 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 412 GLN ** F 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 142 ASN ** G 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 307 GLN G 412 GLN ** H 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 281 ASN H 331 GLN H 412 GLN ** I 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 175 ASN ** I 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** I 412 GLN ** I 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 55 GLN ** J 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 281 ASN J 307 GLN ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 412 GLN K 55 GLN ** K 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 307 GLN K 412 GLN ** L 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 55 GLN ** M 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 76 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 27 GLN a 67 HIS ** a 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 617 HIS b 438 ASN ** b 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 764 ASN c 27 GLN c 190 ASN c 438 ASN ** c 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 27 GLN d 356 ASN ** d 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 190 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 438 ASN e 537 GLN ** e 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 537 GLN ** f 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 40 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7667 moved from start: 0.3314 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 103050 Z= 0.193 Angle : 0.678 12.534 139794 Z= 0.343 Chirality : 0.046 0.190 15390 Planarity : 0.004 0.064 18420 Dihedral : 6.175 59.698 14210 Min Nonbonded Distance : 2.116 Molprobity Statistics. All-atom Clashscore : 13.81 Ramachandran Plot: Outliers : 0.06 % Allowed : 9.64 % Favored : 90.30 % Rotamer: Outliers : 4.59 % Allowed : 18.19 % Favored : 77.22 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.05 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.12 (0.07), residues: 12714 helix: 0.74 (0.09), residues: 3486 sheet: -1.53 (0.10), residues: 2640 loop : -2.66 (0.07), residues: 6588 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP d 650 HIS 0.006 0.001 HIS f 221 PHE 0.026 0.002 PHE b 501 TYR 0.028 0.001 TYR e 600 ARG 0.014 0.000 ARG C 30 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3010 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 503 poor density : 2507 time to evaluate : 8.921 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 64 ARG cc_start: 0.8151 (ttp-110) cc_final: 0.7517 (ttt-90) REVERT: A 69 LEU cc_start: 0.8136 (OUTLIER) cc_final: 0.7912 (tp) REVERT: A 155 TYR cc_start: 0.8925 (t80) cc_final: 0.8709 (t80) REVERT: A 389 TYR cc_start: 0.8430 (t80) cc_final: 0.8051 (t80) REVERT: A 442 LEU cc_start: 0.5810 (OUTLIER) cc_final: 0.5452 (mt) REVERT: B 37 TYR cc_start: 0.8197 (m-80) cc_final: 0.7195 (m-80) REVERT: B 74 MET cc_start: 0.8426 (tpp) cc_final: 0.7942 (tpp) REVERT: B 116 ILE cc_start: 0.8511 (tt) cc_final: 0.8278 (tp) REVERT: B 125 SER cc_start: 0.8228 (m) cc_final: 0.7783 (p) REVERT: B 238 GLN cc_start: 0.8297 (tm-30) cc_final: 0.7782 (mp10) REVERT: B 389 TYR cc_start: 0.8817 (t80) cc_final: 0.8481 (t80) REVERT: B 442 LEU cc_start: 0.5030 (OUTLIER) cc_final: 0.4611 (mt) REVERT: B 452 LEU cc_start: 0.8457 (OUTLIER) cc_final: 0.8257 (tt) REVERT: C 64 ARG cc_start: 0.8308 (ttp-110) cc_final: 0.7785 (mtp85) REVERT: C 80 MET cc_start: 0.7875 (mmm) cc_final: 0.7672 (mmm) REVERT: C 84 MET cc_start: 0.8367 (pmm) cc_final: 0.8142 (ptp) REVERT: C 155 TYR cc_start: 0.9115 (t80) cc_final: 0.8758 (t80) REVERT: C 240 SER cc_start: 0.9166 (t) cc_final: 0.8868 (p) REVERT: C 389 TYR cc_start: 0.8778 (t80) cc_final: 0.8313 (t80) REVERT: C 455 MET cc_start: 0.4763 (tpt) cc_final: 0.4363 (tpp) REVERT: C 472 ASN cc_start: 0.7286 (OUTLIER) cc_final: 0.6924 (t0) REVERT: D 69 LEU cc_start: 0.8300 (OUTLIER) cc_final: 0.8051 (tp) REVERT: D 118 MET cc_start: 0.7157 (mmm) cc_final: 0.6944 (mmm) REVERT: D 225 GLU cc_start: 0.8045 (mm-30) cc_final: 0.7783 (mm-30) REVERT: D 394 GLN cc_start: 0.8387 (tt0) cc_final: 0.8177 (tm-30) REVERT: D 442 LEU cc_start: 0.4663 (OUTLIER) cc_final: 0.4288 (mt) REVERT: E 64 ARG cc_start: 0.8310 (ttp-110) cc_final: 0.7748 (ttt-90) REVERT: E 205 LYS cc_start: 0.8536 (mmmt) cc_final: 0.8304 (mmmm) REVERT: E 306 THR cc_start: 0.9178 (OUTLIER) cc_final: 0.8860 (p) REVERT: E 442 LEU cc_start: 0.5329 (OUTLIER) cc_final: 0.5064 (mt) REVERT: E 443 GLU cc_start: 0.7704 (tt0) cc_final: 0.7461 (mt-10) REVERT: E 465 MET cc_start: 0.6283 (ttp) cc_final: 0.5469 (tmm) REVERT: F 116 ILE cc_start: 0.8401 (tt) cc_final: 0.8164 (tp) REVERT: F 394 GLN cc_start: 0.8304 (tt0) cc_final: 0.7978 (tm-30) REVERT: F 442 LEU cc_start: 0.5457 (OUTLIER) cc_final: 0.5025 (mt) REVERT: G 59 GLN cc_start: 0.8507 (pp30) cc_final: 0.7994 (pp30) REVERT: G 64 ARG cc_start: 0.8136 (ttp-110) cc_final: 0.7527 (ttt-90) REVERT: G 69 LEU cc_start: 0.8088 (OUTLIER) cc_final: 0.7843 (tp) REVERT: G 74 MET cc_start: 0.8454 (OUTLIER) cc_final: 0.8079 (ttm) REVERT: G 173 PHE cc_start: 0.8511 (OUTLIER) cc_final: 0.8049 (m-80) REVERT: G 442 LEU cc_start: 0.5850 (OUTLIER) cc_final: 0.5446 (mt) REVERT: G 443 GLU cc_start: 0.7565 (mt-10) cc_final: 0.7342 (mt-10) REVERT: G 465 MET cc_start: 0.6221 (ttp) cc_final: 0.5996 (tmm) REVERT: H 37 TYR cc_start: 0.8189 (m-80) cc_final: 0.7110 (m-80) REVERT: H 74 MET cc_start: 0.8380 (tpp) cc_final: 0.7806 (tpp) REVERT: H 116 ILE cc_start: 0.8526 (tt) cc_final: 0.8288 (tp) REVERT: H 125 SER cc_start: 0.8231 (m) cc_final: 0.7791 (p) REVERT: H 238 GLN cc_start: 0.8252 (tm-30) cc_final: 0.7715 (mp10) REVERT: H 330 LEU cc_start: 0.8725 (tp) cc_final: 0.8437 (tt) REVERT: H 389 TYR cc_start: 0.8793 (t80) cc_final: 0.8445 (t80) REVERT: H 442 LEU cc_start: 0.5018 (OUTLIER) cc_final: 0.4596 (mt) REVERT: H 452 LEU cc_start: 0.8484 (tp) cc_final: 0.8254 (tt) REVERT: I 4 LYS cc_start: 0.7444 (tppt) cc_final: 0.7085 (tppp) REVERT: I 69 LEU cc_start: 0.8303 (OUTLIER) cc_final: 0.7981 (tp) REVERT: I 74 MET cc_start: 0.7967 (OUTLIER) cc_final: 0.7634 (ttt) REVERT: I 155 TYR cc_start: 0.9116 (t80) cc_final: 0.8882 (t80) REVERT: I 157 PRO cc_start: 0.8802 (Cg_endo) cc_final: 0.8553 (Cg_exo) REVERT: I 240 SER cc_start: 0.9106 (t) cc_final: 0.8802 (p) REVERT: I 258 ARG cc_start: 0.8401 (ptp90) cc_final: 0.8140 (ptt180) REVERT: I 389 TYR cc_start: 0.8842 (t80) cc_final: 0.8422 (t80) REVERT: I 465 MET cc_start: 0.5268 (ttt) cc_final: 0.4989 (tmm) REVERT: I 472 ASN cc_start: 0.7288 (OUTLIER) cc_final: 0.6913 (t0) REVERT: J 69 LEU cc_start: 0.8301 (OUTLIER) cc_final: 0.8060 (tp) REVERT: J 115 ARG cc_start: 0.7221 (ttt180) cc_final: 0.6921 (ttm110) REVERT: J 192 GLU cc_start: 0.8041 (tt0) cc_final: 0.7831 (mp0) REVERT: J 225 GLU cc_start: 0.8053 (mm-30) cc_final: 0.7797 (mm-30) REVERT: J 291 MET cc_start: 0.8914 (mmt) cc_final: 0.8704 (mtt) REVERT: J 394 GLN cc_start: 0.8385 (tt0) cc_final: 0.8157 (tm-30) REVERT: J 442 LEU cc_start: 0.4599 (OUTLIER) cc_final: 0.4257 (mt) REVERT: K 64 ARG cc_start: 0.8266 (ttp-110) cc_final: 0.7673 (ttt-90) REVERT: K 157 PRO cc_start: 0.8734 (Cg_endo) cc_final: 0.8510 (Cg_exo) REVERT: K 306 THR cc_start: 0.9158 (OUTLIER) cc_final: 0.8844 (p) REVERT: K 320 VAL cc_start: 0.8849 (p) cc_final: 0.8646 (m) REVERT: K 442 LEU cc_start: 0.5316 (OUTLIER) cc_final: 0.5068 (mt) REVERT: K 443 GLU cc_start: 0.7723 (tt0) cc_final: 0.7496 (mt-10) REVERT: K 465 MET cc_start: 0.6274 (ttp) cc_final: 0.5445 (tmm) REVERT: L 116 ILE cc_start: 0.8433 (tt) cc_final: 0.8207 (tp) REVERT: L 136 GLN cc_start: 0.8012 (mm110) cc_final: 0.7696 (mm-40) REVERT: L 246 LYS cc_start: 0.6971 (tttt) cc_final: 0.6555 (pttm) REVERT: L 394 GLN cc_start: 0.8319 (tt0) cc_final: 0.7939 (tm-30) REVERT: L 442 LEU cc_start: 0.5474 (OUTLIER) cc_final: 0.5043 (mt) REVERT: M 76 ASN cc_start: 0.8670 (t160) cc_final: 0.8450 (t0) REVERT: M 113 PHE cc_start: 0.8249 (m-10) cc_final: 0.7913 (m-80) REVERT: M 148 ASN cc_start: 0.7824 (m110) cc_final: 0.7304 (m110) REVERT: M 164 GLU cc_start: 0.8313 (OUTLIER) cc_final: 0.7977 (tt0) REVERT: M 172 MET cc_start: 0.7991 (mmm) cc_final: 0.7749 (tpp) REVERT: N 76 ASN cc_start: 0.8654 (t0) cc_final: 0.8416 (t0) REVERT: N 89 SER cc_start: 0.8585 (t) cc_final: 0.8228 (m) REVERT: N 111 ASP cc_start: 0.8948 (t0) cc_final: 0.8653 (p0) REVERT: N 147 ASN cc_start: 0.8028 (t0) cc_final: 0.7735 (t0) REVERT: N 157 GLU cc_start: 0.7403 (tm-30) cc_final: 0.7202 (tm-30) REVERT: N 172 MET cc_start: 0.7781 (mmm) cc_final: 0.7530 (tpp) REVERT: N 178 TYR cc_start: 0.8256 (t80) cc_final: 0.7995 (t80) REVERT: O 85 LEU cc_start: 0.8486 (OUTLIER) cc_final: 0.8130 (tp) REVERT: O 124 LEU cc_start: 0.8674 (tm) cc_final: 0.8454 (tp) REVERT: P 53 GLN cc_start: 0.8344 (tm-30) cc_final: 0.8039 (tm-30) REVERT: P 183 MET cc_start: 0.6418 (mtm) cc_final: 0.6055 (mtp) REVERT: Q 60 THR cc_start: 0.8743 (p) cc_final: 0.8500 (m) REVERT: Q 76 ASN cc_start: 0.8600 (t160) cc_final: 0.8002 (t0) REVERT: Q 85 LEU cc_start: 0.8298 (OUTLIER) cc_final: 0.7951 (tp) REVERT: Q 148 ASN cc_start: 0.8241 (m-40) cc_final: 0.8033 (m110) REVERT: Q 178 TYR cc_start: 0.8190 (t80) cc_final: 0.7589 (t80) REVERT: R 14 LEU cc_start: 0.8393 (OUTLIER) cc_final: 0.8064 (tt) REVERT: R 53 GLN cc_start: 0.8181 (tm-30) cc_final: 0.7713 (tm-30) REVERT: R 85 LEU cc_start: 0.8827 (OUTLIER) cc_final: 0.8541 (mt) REVERT: R 124 LEU cc_start: 0.8603 (tm) cc_final: 0.8382 (tp) REVERT: R 130 MET cc_start: 0.7926 (mmm) cc_final: 0.7668 (mtp) REVERT: R 185 ASP cc_start: 0.8348 (t0) cc_final: 0.7978 (t0) REVERT: S 76 ASN cc_start: 0.8669 (t160) cc_final: 0.8467 (t0) REVERT: S 113 PHE cc_start: 0.8274 (m-10) cc_final: 0.7958 (m-80) REVERT: S 130 MET cc_start: 0.8277 (mmm) cc_final: 0.8055 (mtp) REVERT: S 148 ASN cc_start: 0.7838 (m110) cc_final: 0.7314 (m110) REVERT: S 164 GLU cc_start: 0.8332 (OUTLIER) cc_final: 0.7984 (tt0) REVERT: S 172 MET cc_start: 0.8050 (mmm) cc_final: 0.7804 (tpp) REVERT: T 53 GLN cc_start: 0.8102 (tm130) cc_final: 0.7585 (tm-30) REVERT: T 76 ASN cc_start: 0.8638 (t0) cc_final: 0.8427 (t0) REVERT: T 89 SER cc_start: 0.8572 (t) cc_final: 0.8246 (m) REVERT: T 111 ASP cc_start: 0.8956 (t0) cc_final: 0.8662 (p0) REVERT: T 147 ASN cc_start: 0.8008 (t0) cc_final: 0.7696 (t0) REVERT: T 185 ASP cc_start: 0.8221 (t70) cc_final: 0.7954 (t0) REVERT: U 60 THR cc_start: 0.8660 (p) cc_final: 0.8228 (m) REVERT: U 85 LEU cc_start: 0.8481 (OUTLIER) cc_final: 0.8150 (tp) REVERT: U 96 TYR cc_start: 0.8042 (m-80) cc_final: 0.7752 (m-80) REVERT: U 124 LEU cc_start: 0.8648 (tm) cc_final: 0.8447 (tp) REVERT: U 148 ASN cc_start: 0.8186 (m110) cc_final: 0.7857 (m-40) REVERT: V 47 LEU cc_start: 0.8041 (OUTLIER) cc_final: 0.7737 (tt) REVERT: V 53 GLN cc_start: 0.8360 (tm-30) cc_final: 0.8045 (tm-30) REVERT: V 77 LEU cc_start: 0.7930 (tp) cc_final: 0.7642 (tp) REVERT: V 111 ASP cc_start: 0.8793 (t0) cc_final: 0.8481 (p0) REVERT: V 117 ILE cc_start: 0.7987 (mm) cc_final: 0.7495 (tt) REVERT: V 175 GLU cc_start: 0.7677 (tm-30) cc_final: 0.6880 (tm-30) REVERT: V 176 MET cc_start: 0.7709 (mtt) cc_final: 0.7429 (mtt) REVERT: V 183 MET cc_start: 0.6419 (mtm) cc_final: 0.5991 (mtm) REVERT: W 53 GLN cc_start: 0.8383 (tm130) cc_final: 0.8011 (tm-30) REVERT: W 76 ASN cc_start: 0.8757 (t0) cc_final: 0.8276 (t0) REVERT: W 85 LEU cc_start: 0.8301 (OUTLIER) cc_final: 0.7953 (tp) REVERT: W 177 ASP cc_start: 0.8048 (t0) cc_final: 0.7807 (m-30) REVERT: X 14 LEU cc_start: 0.8381 (OUTLIER) cc_final: 0.8050 (tt) REVERT: X 53 GLN cc_start: 0.8099 (tm-30) cc_final: 0.7679 (tm-30) REVERT: X 60 THR cc_start: 0.8176 (p) cc_final: 0.7863 (m) REVERT: X 85 LEU cc_start: 0.8883 (OUTLIER) cc_final: 0.8588 (mt) REVERT: X 130 MET cc_start: 0.7837 (mmm) cc_final: 0.7599 (mtp) REVERT: X 185 ASP cc_start: 0.8287 (t0) cc_final: 0.8028 (t0) REVERT: a 77 TYR cc_start: 0.7998 (m-80) cc_final: 0.7312 (m-10) REVERT: a 84 SER cc_start: 0.8835 (t) cc_final: 0.8568 (p) REVERT: a 149 ASN cc_start: 0.8372 (p0) cc_final: 0.8070 (p0) REVERT: a 155 ASN cc_start: 0.7088 (m110) cc_final: 0.6700 (m-40) REVERT: a 160 GLN cc_start: 0.8020 (mm-40) cc_final: 0.7554 (mt0) REVERT: a 183 SER cc_start: 0.8803 (t) cc_final: 0.8471 (p) REVERT: a 215 VAL cc_start: 0.8859 (t) cc_final: 0.8540 (p) REVERT: a 314 ARG cc_start: 0.8519 (ptm-80) cc_final: 0.7926 (ptm160) REVERT: a 334 ASP cc_start: 0.7385 (m-30) cc_final: 0.6836 (m-30) REVERT: a 351 VAL cc_start: 0.8846 (t) cc_final: 0.8605 (m) REVERT: a 382 ILE cc_start: 0.7943 (OUTLIER) cc_final: 0.7418 (tp) REVERT: a 405 TYR cc_start: 0.7907 (m-80) cc_final: 0.7682 (m-10) REVERT: a 407 VAL cc_start: 0.8539 (t) cc_final: 0.8272 (m) REVERT: a 497 PRO cc_start: 0.7915 (Cg_exo) cc_final: 0.7696 (Cg_endo) REVERT: a 548 ASN cc_start: 0.8421 (t0) cc_final: 0.8040 (t0) REVERT: a 583 ILE cc_start: 0.8415 (mp) cc_final: 0.7866 (tp) REVERT: a 594 MET cc_start: 0.7175 (mtp) cc_final: 0.6667 (mtp) REVERT: a 599 ARG cc_start: 0.7564 (tmt90) cc_final: 0.7097 (ttt-90) REVERT: a 600 TYR cc_start: 0.6532 (t80) cc_final: 0.6269 (t80) REVERT: a 695 THR cc_start: 0.8217 (p) cc_final: 0.7906 (t) REVERT: a 712 ASN cc_start: 0.8294 (t0) cc_final: 0.7888 (t0) REVERT: a 784 GLU cc_start: 0.7441 (tt0) cc_final: 0.7193 (tt0) REVERT: b 10 ASN cc_start: 0.7542 (p0) cc_final: 0.7151 (p0) REVERT: b 84 SER cc_start: 0.8710 (t) cc_final: 0.8357 (p) REVERT: b 146 TYR cc_start: 0.8602 (t80) cc_final: 0.8350 (t80) REVERT: b 160 GLN cc_start: 0.8032 (mm110) cc_final: 0.7601 (mt0) REVERT: b 170 ASN cc_start: 0.8427 (m-40) cc_final: 0.7914 (m-40) REVERT: b 215 VAL cc_start: 0.8744 (t) cc_final: 0.8385 (p) REVERT: b 250 TYR cc_start: 0.8349 (m-80) cc_final: 0.7925 (m-80) REVERT: b 305 TRP cc_start: 0.8375 (m-10) cc_final: 0.8134 (m-10) REVERT: b 346 SER cc_start: 0.8675 (p) cc_final: 0.8275 (m) REVERT: b 350 ASP cc_start: 0.7482 (m-30) cc_final: 0.7167 (m-30) REVERT: b 367 ILE cc_start: 0.8353 (mp) cc_final: 0.7989 (mm) REVERT: b 388 ASP cc_start: 0.8280 (m-30) cc_final: 0.7781 (t0) REVERT: b 392 ASP cc_start: 0.7958 (OUTLIER) cc_final: 0.7684 (p0) REVERT: b 407 VAL cc_start: 0.8627 (t) cc_final: 0.8365 (m) REVERT: b 452 PHE cc_start: 0.8014 (t80) cc_final: 0.7594 (t80) REVERT: b 498 ASN cc_start: 0.7897 (t0) cc_final: 0.7671 (t0) REVERT: b 548 ASN cc_start: 0.8471 (t0) cc_final: 0.8030 (t0) REVERT: b 599 ARG cc_start: 0.7963 (ttt-90) cc_final: 0.7571 (ttt-90) REVERT: b 644 GLU cc_start: 0.8412 (mm-30) cc_final: 0.8051 (mm-30) REVERT: b 666 MET cc_start: 0.7674 (mmt) cc_final: 0.7058 (mmt) REVERT: b 712 ASN cc_start: 0.8364 (t0) cc_final: 0.8163 (t0) REVERT: c 77 TYR cc_start: 0.7998 (m-80) cc_final: 0.7581 (m-80) REVERT: c 84 SER cc_start: 0.8612 (t) cc_final: 0.8352 (p) REVERT: c 146 TYR cc_start: 0.8447 (t80) cc_final: 0.8136 (t80) REVERT: c 149 ASN cc_start: 0.8233 (p0) cc_final: 0.7958 (p0) REVERT: c 160 GLN cc_start: 0.8042 (mm-40) cc_final: 0.7673 (mt0) REVERT: c 183 SER cc_start: 0.8673 (t) cc_final: 0.8353 (p) REVERT: c 314 ARG cc_start: 0.8477 (ptm-80) cc_final: 0.7964 (ptm160) REVERT: c 338 ASN cc_start: 0.8763 (t0) cc_final: 0.8450 (t0) REVERT: c 346 SER cc_start: 0.8725 (p) cc_final: 0.8485 (m) REVERT: c 407 VAL cc_start: 0.8433 (t) cc_final: 0.8143 (m) REVERT: c 445 VAL cc_start: 0.8934 (OUTLIER) cc_final: 0.8632 (m) REVERT: c 452 PHE cc_start: 0.8015 (t80) cc_final: 0.7640 (t80) REVERT: c 599 ARG cc_start: 0.7283 (tmt90) cc_final: 0.6793 (ttt-90) REVERT: c 601 THR cc_start: 0.8337 (m) cc_final: 0.8046 (p) REVERT: c 643 PHE cc_start: 0.7935 (m-80) cc_final: 0.7522 (m-80) REVERT: c 758 VAL cc_start: 0.8302 (t) cc_final: 0.8060 (m) REVERT: c 772 GLU cc_start: 0.8304 (mm-30) cc_final: 0.8075 (tt0) REVERT: d 77 TYR cc_start: 0.8029 (m-80) cc_final: 0.7764 (m-10) REVERT: d 84 SER cc_start: 0.8785 (t) cc_final: 0.8568 (p) REVERT: d 105 ASN cc_start: 0.8607 (t0) cc_final: 0.8375 (t0) REVERT: d 149 ASN cc_start: 0.8333 (p0) cc_final: 0.8028 (p0) REVERT: d 155 ASN cc_start: 0.7064 (m110) cc_final: 0.6702 (m-40) REVERT: d 160 GLN cc_start: 0.8012 (mm-40) cc_final: 0.7604 (mt0) REVERT: d 183 SER cc_start: 0.8760 (t) cc_final: 0.8427 (p) REVERT: d 215 VAL cc_start: 0.8834 (t) cc_final: 0.8518 (p) REVERT: d 282 VAL cc_start: 0.8561 (t) cc_final: 0.8304 (p) REVERT: d 334 ASP cc_start: 0.7404 (m-30) cc_final: 0.7055 (m-30) REVERT: d 335 VAL cc_start: 0.8632 (t) cc_final: 0.8426 (m) REVERT: d 351 VAL cc_start: 0.8823 (t) cc_final: 0.8595 (m) REVERT: d 374 TYR cc_start: 0.8359 (m-80) cc_final: 0.8122 (m-80) REVERT: d 382 ILE cc_start: 0.8091 (pp) cc_final: 0.7527 (tp) REVERT: d 405 TYR cc_start: 0.7896 (m-80) cc_final: 0.7673 (m-10) REVERT: d 407 VAL cc_start: 0.8559 (t) cc_final: 0.8267 (m) REVERT: d 474 TYR cc_start: 0.7713 (OUTLIER) cc_final: 0.7357 (m-10) REVERT: d 497 PRO cc_start: 0.7874 (Cg_exo) cc_final: 0.7653 (Cg_endo) REVERT: d 548 ASN cc_start: 0.8442 (t0) cc_final: 0.8071 (t0) REVERT: d 583 ILE cc_start: 0.8418 (mp) cc_final: 0.7881 (tp) REVERT: d 594 MET cc_start: 0.7199 (mtp) cc_final: 0.6671 (mtp) REVERT: d 599 ARG cc_start: 0.7554 (tmt90) cc_final: 0.7076 (ttt-90) REVERT: d 600 TYR cc_start: 0.6557 (t80) cc_final: 0.6326 (t80) REVERT: d 695 THR cc_start: 0.8210 (p) cc_final: 0.7853 (t) REVERT: d 712 ASN cc_start: 0.8286 (t0) cc_final: 0.7865 (t0) REVERT: d 764 ASN cc_start: 0.7793 (m110) cc_final: 0.7516 (m110) REVERT: d 771 ASP cc_start: 0.8062 (m-30) cc_final: 0.7852 (m-30) REVERT: d 772 GLU cc_start: 0.8458 (mt-10) cc_final: 0.8249 (tt0) REVERT: e 21 ILE cc_start: 0.7520 (mp) cc_final: 0.7262 (mp) REVERT: e 84 SER cc_start: 0.8582 (t) cc_final: 0.8314 (p) REVERT: e 149 ASN cc_start: 0.8262 (p0) cc_final: 0.7964 (p0) REVERT: e 160 GLN cc_start: 0.8057 (mm-40) cc_final: 0.7692 (mt0) REVERT: e 183 SER cc_start: 0.8709 (t) cc_final: 0.8353 (p) REVERT: e 250 TYR cc_start: 0.8053 (m-80) cc_final: 0.7803 (m-10) REVERT: e 282 VAL cc_start: 0.8568 (t) cc_final: 0.8318 (p) REVERT: e 314 ARG cc_start: 0.8520 (ptm-80) cc_final: 0.8091 (ptm160) REVERT: e 338 ASN cc_start: 0.8765 (t0) cc_final: 0.8463 (t0) REVERT: e 346 SER cc_start: 0.8753 (p) cc_final: 0.8480 (m) REVERT: e 407 VAL cc_start: 0.8371 (t) cc_final: 0.8100 (m) REVERT: e 445 VAL cc_start: 0.8918 (OUTLIER) cc_final: 0.8639 (m) REVERT: e 452 PHE cc_start: 0.8018 (t80) cc_final: 0.7675 (t80) REVERT: e 599 ARG cc_start: 0.7447 (tmt90) cc_final: 0.6971 (ttt-90) REVERT: e 643 PHE cc_start: 0.7941 (m-80) cc_final: 0.7601 (m-80) REVERT: e 772 GLU cc_start: 0.8301 (mm-30) cc_final: 0.8068 (tt0) REVERT: f 10 ASN cc_start: 0.7559 (p0) cc_final: 0.7152 (p0) REVERT: f 62 GLN cc_start: 0.7200 (tp40) cc_final: 0.6933 (tp-100) REVERT: f 77 TYR cc_start: 0.7989 (m-80) cc_final: 0.7480 (m-80) REVERT: f 78 TYR cc_start: 0.8476 (OUTLIER) cc_final: 0.5611 (t80) REVERT: f 84 SER cc_start: 0.8587 (t) cc_final: 0.8320 (p) REVERT: f 146 TYR cc_start: 0.8568 (t80) cc_final: 0.8313 (t80) REVERT: f 160 GLN cc_start: 0.8026 (mm110) cc_final: 0.7692 (mt0) REVERT: f 170 ASN cc_start: 0.8415 (m-40) cc_final: 0.7903 (m-40) REVERT: f 183 SER cc_start: 0.8780 (t) cc_final: 0.8446 (p) REVERT: f 215 VAL cc_start: 0.8736 (t) cc_final: 0.8391 (p) REVERT: f 250 TYR cc_start: 0.8323 (m-80) cc_final: 0.7897 (m-80) REVERT: f 308 MET cc_start: 0.8189 (mmm) cc_final: 0.7783 (mmp) REVERT: f 346 SER cc_start: 0.8697 (p) cc_final: 0.8265 (m) REVERT: f 367 ILE cc_start: 0.8315 (mp) cc_final: 0.7964 (mm) REVERT: f 388 ASP cc_start: 0.8287 (m-30) cc_final: 0.7677 (t0) REVERT: f 391 ILE cc_start: 0.7989 (pp) cc_final: 0.7727 (pt) REVERT: f 407 VAL cc_start: 0.8636 (t) cc_final: 0.8366 (m) REVERT: f 452 PHE cc_start: 0.7862 (t80) cc_final: 0.7625 (t80) REVERT: f 498 ASN cc_start: 0.7905 (t0) cc_final: 0.7675 (t0) REVERT: f 548 ASN cc_start: 0.8479 (t0) cc_final: 0.8076 (t0) REVERT: f 599 ARG cc_start: 0.7977 (ttt-90) cc_final: 0.7386 (ttt-90) REVERT: f 601 THR cc_start: 0.8544 (m) cc_final: 0.8121 (p) REVERT: f 643 PHE cc_start: 0.7769 (m-80) cc_final: 0.7043 (m-80) REVERT: f 644 GLU cc_start: 0.8408 (mm-30) cc_final: 0.8078 (mm-30) REVERT: f 666 MET cc_start: 0.7682 (mmt) cc_final: 0.6862 (mmt) REVERT: f 712 ASN cc_start: 0.8364 (t0) cc_final: 0.8146 (t0) outliers start: 503 outliers final: 294 residues processed: 2765 average time/residue: 0.8970 time to fit residues: 4420.5133 Evaluate side-chains 2723 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 334 poor density : 2389 time to evaluate : 8.846 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 75 LEU Chi-restraints excluded: chain A residue 147 LEU Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 173 PHE Chi-restraints excluded: chain A residue 175 ASN Chi-restraints excluded: chain A residue 294 SER Chi-restraints excluded: chain A residue 307 GLN Chi-restraints excluded: chain A residue 358 LEU Chi-restraints excluded: chain A residue 392 LEU Chi-restraints excluded: chain A residue 442 LEU Chi-restraints excluded: chain B residue 55 GLN Chi-restraints excluded: chain B residue 80 MET Chi-restraints excluded: chain B residue 128 VAL Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 173 PHE Chi-restraints excluded: chain B residue 267 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 307 GLN Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 352 LEU Chi-restraints excluded: chain B residue 442 LEU Chi-restraints excluded: chain B residue 452 LEU Chi-restraints excluded: chain C residue 139 VAL Chi-restraints excluded: chain C residue 147 LEU Chi-restraints excluded: chain C residue 173 PHE Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 267 SER Chi-restraints excluded: chain C residue 294 SER Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 382 GLU Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 80 MET Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 128 VAL Chi-restraints excluded: chain D residue 147 LEU Chi-restraints excluded: chain D residue 173 PHE Chi-restraints excluded: chain D residue 267 SER Chi-restraints excluded: chain D residue 294 SER Chi-restraints excluded: chain D residue 305 ILE Chi-restraints excluded: chain D residue 307 GLN Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 370 THR Chi-restraints excluded: chain D residue 392 LEU Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 466 ILE Chi-restraints excluded: chain D residue 470 ILE Chi-restraints excluded: chain E residue 118 MET Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 163 LEU Chi-restraints excluded: chain E residue 175 ASN Chi-restraints excluded: chain E residue 267 SER Chi-restraints excluded: chain E residue 294 SER Chi-restraints excluded: chain E residue 306 THR Chi-restraints excluded: chain E residue 307 GLN Chi-restraints excluded: chain E residue 388 VAL Chi-restraints excluded: chain E residue 442 LEU Chi-restraints excluded: chain F residue 88 ILE Chi-restraints excluded: chain F residue 128 VAL Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain F residue 163 LEU Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 173 PHE Chi-restraints excluded: chain F residue 267 SER Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 326 ASP Chi-restraints excluded: chain F residue 442 LEU Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 75 LEU Chi-restraints excluded: chain G residue 139 VAL Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 163 LEU Chi-restraints excluded: chain G residue 173 PHE Chi-restraints excluded: chain G residue 175 ASN Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 307 GLN Chi-restraints excluded: chain G residue 392 LEU Chi-restraints excluded: chain G residue 439 LEU Chi-restraints excluded: chain G residue 442 LEU Chi-restraints excluded: chain H residue 55 GLN Chi-restraints excluded: chain H residue 128 VAL Chi-restraints excluded: chain H residue 130 LEU Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 173 PHE Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 267 SER Chi-restraints excluded: chain H residue 305 ILE Chi-restraints excluded: chain H residue 307 GLN Chi-restraints excluded: chain H residue 320 VAL Chi-restraints excluded: chain H residue 326 ASP Chi-restraints excluded: chain H residue 352 LEU Chi-restraints excluded: chain H residue 442 LEU Chi-restraints excluded: chain I residue 69 LEU Chi-restraints excluded: chain I residue 74 MET Chi-restraints excluded: chain I residue 139 VAL Chi-restraints excluded: chain I residue 147 LEU Chi-restraints excluded: chain I residue 162 ARG Chi-restraints excluded: chain I residue 163 LEU Chi-restraints excluded: chain I residue 173 PHE Chi-restraints excluded: chain I residue 267 SER Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 358 LEU Chi-restraints excluded: chain I residue 382 GLU Chi-restraints excluded: chain I residue 430 LEU Chi-restraints excluded: chain I residue 472 ASN Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 80 MET Chi-restraints excluded: chain J residue 88 ILE Chi-restraints excluded: chain J residue 128 VAL Chi-restraints excluded: chain J residue 147 LEU Chi-restraints excluded: chain J residue 163 LEU Chi-restraints excluded: chain J residue 173 PHE Chi-restraints excluded: chain J residue 267 SER Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 320 VAL Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 442 LEU Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 163 LEU Chi-restraints excluded: chain K residue 175 ASN Chi-restraints excluded: chain K residue 267 SER Chi-restraints excluded: chain K residue 294 SER Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 442 LEU Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 163 LEU Chi-restraints excluded: chain L residue 173 PHE Chi-restraints excluded: chain L residue 267 SER Chi-restraints excluded: chain L residue 320 VAL Chi-restraints excluded: chain L residue 442 LEU Chi-restraints excluded: chain M residue 54 ILE Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 164 GLU Chi-restraints excluded: chain N residue 9 GLU Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 29 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 67 ILE Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 85 LEU Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain N residue 121 ILE Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain O residue 19 ASP Chi-restraints excluded: chain O residue 54 ILE Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain O residue 184 LEU Chi-restraints excluded: chain P residue 14 LEU Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 177 ASP Chi-restraints excluded: chain Q residue 14 LEU Chi-restraints excluded: chain Q residue 54 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 79 VAL Chi-restraints excluded: chain Q residue 85 LEU Chi-restraints excluded: chain Q residue 88 MET Chi-restraints excluded: chain Q residue 121 ILE Chi-restraints excluded: chain R residue 9 GLU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 85 LEU Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 170 LEU Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain S residue 164 GLU Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain T residue 9 GLU Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 67 ILE Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 85 LEU Chi-restraints excluded: chain T residue 88 MET Chi-restraints excluded: chain T residue 103 VAL Chi-restraints excluded: chain T residue 175 GLU Chi-restraints excluded: chain T residue 190 THR Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain U residue 19 ASP Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 79 VAL Chi-restraints excluded: chain U residue 85 LEU Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain V residue 14 LEU Chi-restraints excluded: chain V residue 47 LEU Chi-restraints excluded: chain V residue 60 THR Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 85 LEU Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 177 ASP Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 54 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 79 VAL Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 124 LEU Chi-restraints excluded: chain X residue 9 GLU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 85 LEU Chi-restraints excluded: chain X residue 170 LEU Chi-restraints excluded: chain a residue 22 LEU Chi-restraints excluded: chain a residue 78 TYR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 188 VAL Chi-restraints excluded: chain a residue 210 ASP Chi-restraints excluded: chain a residue 232 SER Chi-restraints excluded: chain a residue 270 VAL Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 304 LEU Chi-restraints excluded: chain a residue 382 ILE Chi-restraints excluded: chain a residue 431 THR Chi-restraints excluded: chain a residue 531 LEU Chi-restraints excluded: chain a residue 616 ILE Chi-restraints excluded: chain a residue 631 ILE Chi-restraints excluded: chain a residue 717 ASP Chi-restraints excluded: chain a residue 730 THR Chi-restraints excluded: chain a residue 788 LEU Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 SER Chi-restraints excluded: chain b residue 78 TYR Chi-restraints excluded: chain b residue 231 ASP Chi-restraints excluded: chain b residue 232 SER Chi-restraints excluded: chain b residue 243 LEU Chi-restraints excluded: chain b residue 270 VAL Chi-restraints excluded: chain b residue 294 THR Chi-restraints excluded: chain b residue 295 LEU Chi-restraints excluded: chain b residue 392 ASP Chi-restraints excluded: chain b residue 478 ASP Chi-restraints excluded: chain b residue 531 LEU Chi-restraints excluded: chain b residue 557 ILE Chi-restraints excluded: chain b residue 563 VAL Chi-restraints excluded: chain b residue 565 LEU Chi-restraints excluded: chain b residue 632 THR Chi-restraints excluded: chain b residue 687 THR Chi-restraints excluded: chain b residue 695 THR Chi-restraints excluded: chain b residue 730 THR Chi-restraints excluded: chain b residue 764 ASN Chi-restraints excluded: chain c residue 8 ILE Chi-restraints excluded: chain c residue 22 LEU Chi-restraints excluded: chain c residue 78 TYR Chi-restraints excluded: chain c residue 133 VAL Chi-restraints excluded: chain c residue 167 VAL Chi-restraints excluded: chain c residue 170 ASN Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain c residue 214 ASN Chi-restraints excluded: chain c residue 232 SER Chi-restraints excluded: chain c residue 237 ASP Chi-restraints excluded: chain c residue 392 ASP Chi-restraints excluded: chain c residue 431 THR Chi-restraints excluded: chain c residue 445 VAL Chi-restraints excluded: chain c residue 474 TYR Chi-restraints excluded: chain c residue 478 ASP Chi-restraints excluded: chain c residue 568 GLU Chi-restraints excluded: chain c residue 594 MET Chi-restraints excluded: chain c residue 631 ILE Chi-restraints excluded: chain c residue 687 THR Chi-restraints excluded: chain c residue 695 THR Chi-restraints excluded: chain c residue 721 GLU Chi-restraints excluded: chain c residue 730 THR Chi-restraints excluded: chain d residue 22 LEU Chi-restraints excluded: chain d residue 78 TYR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 188 VAL Chi-restraints excluded: chain d residue 232 SER Chi-restraints excluded: chain d residue 270 VAL Chi-restraints excluded: chain d residue 295 LEU Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 385 LEU Chi-restraints excluded: chain d residue 431 THR Chi-restraints excluded: chain d residue 474 TYR Chi-restraints excluded: chain d residue 531 LEU Chi-restraints excluded: chain d residue 586 GLN Chi-restraints excluded: chain d residue 616 ILE Chi-restraints excluded: chain d residue 631 ILE Chi-restraints excluded: chain d residue 717 ASP Chi-restraints excluded: chain d residue 730 THR Chi-restraints excluded: chain d residue 788 LEU Chi-restraints excluded: chain e residue 8 ILE Chi-restraints excluded: chain e residue 22 LEU Chi-restraints excluded: chain e residue 78 TYR Chi-restraints excluded: chain e residue 133 VAL Chi-restraints excluded: chain e residue 167 VAL Chi-restraints excluded: chain e residue 170 ASN Chi-restraints excluded: chain e residue 188 VAL Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 232 SER Chi-restraints excluded: chain e residue 243 LEU Chi-restraints excluded: chain e residue 292 THR Chi-restraints excluded: chain e residue 392 ASP Chi-restraints excluded: chain e residue 431 THR Chi-restraints excluded: chain e residue 445 VAL Chi-restraints excluded: chain e residue 474 TYR Chi-restraints excluded: chain e residue 478 ASP Chi-restraints excluded: chain e residue 568 GLU Chi-restraints excluded: chain e residue 594 MET Chi-restraints excluded: chain e residue 631 ILE Chi-restraints excluded: chain e residue 687 THR Chi-restraints excluded: chain e residue 695 THR Chi-restraints excluded: chain e residue 721 GLU Chi-restraints excluded: chain e residue 730 THR Chi-restraints excluded: chain f residue 22 LEU Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 78 TYR Chi-restraints excluded: chain f residue 231 ASP Chi-restraints excluded: chain f residue 232 SER Chi-restraints excluded: chain f residue 243 LEU Chi-restraints excluded: chain f residue 270 VAL Chi-restraints excluded: chain f residue 295 LEU Chi-restraints excluded: chain f residue 478 ASP Chi-restraints excluded: chain f residue 563 VAL Chi-restraints excluded: chain f residue 565 LEU Chi-restraints excluded: chain f residue 616 ILE Chi-restraints excluded: chain f residue 695 THR Chi-restraints excluded: chain f residue 730 THR Chi-restraints excluded: chain f residue 757 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1272 random chunks: chunk 1023 optimal weight: 1.9990 chunk 697 optimal weight: 4.9990 chunk 17 optimal weight: 2.9990 chunk 915 optimal weight: 3.9990 chunk 507 optimal weight: 1.9990 chunk 1049 optimal weight: 0.9990 chunk 849 optimal weight: 3.9990 chunk 1 optimal weight: 0.5980 chunk 627 optimal weight: 0.7980 chunk 1103 optimal weight: 6.9990 chunk 310 optimal weight: 9.9990 overall best weight: 1.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 412 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** B 331 GLN ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 156 ASN ** F 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 175 ASN ** F 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** H 394 GLN ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 175 ASN ** I 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 156 ASN ** L 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 62 ASN M 76 ASN ** M 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 62 ASN Q 76 ASN ** Q 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 55 GLN S 62 ASN S 76 ASN ** S 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 ASN ** T 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 52 ASN ** b 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 764 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 190 ASN e 537 GLN ** e 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 52 ASN f 537 GLN ** f 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7685 moved from start: 0.3506 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.121 103050 Z= 0.236 Angle : 0.676 16.917 139794 Z= 0.342 Chirality : 0.046 0.208 15390 Planarity : 0.004 0.064 18420 Dihedral : 6.071 59.886 14208 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 13.82 Ramachandran Plot: Outliers : 0.06 % Allowed : 9.52 % Favored : 90.41 % Rotamer: Outliers : 5.04 % Allowed : 18.57 % Favored : 76.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -1.91 (0.07), residues: 12714 helix: 0.91 (0.09), residues: 3522 sheet: -1.26 (0.10), residues: 2526 loop : -2.60 (0.07), residues: 6666 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.016 0.001 TRP c 324 HIS 0.008 0.001 HIS f 221 PHE 0.027 0.002 PHE b 501 TYR 0.026 0.002 TYR f 526 ARG 0.015 0.000 ARG F 266 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3033 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 552 poor density : 2481 time to evaluate : 8.802 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 64 ARG cc_start: 0.8268 (ttp-110) cc_final: 0.7590 (ttt-90) REVERT: A 69 LEU cc_start: 0.8149 (OUTLIER) cc_final: 0.7937 (tp) REVERT: A 442 LEU cc_start: 0.5600 (OUTLIER) cc_final: 0.5231 (mt) REVERT: B 37 TYR cc_start: 0.8236 (m-80) cc_final: 0.7238 (m-80) REVERT: B 69 LEU cc_start: 0.8375 (OUTLIER) cc_final: 0.8133 (tp) REVERT: B 74 MET cc_start: 0.8406 (tpp) cc_final: 0.8047 (tpp) REVERT: B 116 ILE cc_start: 0.8596 (OUTLIER) cc_final: 0.8349 (tp) REVERT: B 125 SER cc_start: 0.8227 (m) cc_final: 0.7786 (p) REVERT: B 254 ILE cc_start: 0.8915 (OUTLIER) cc_final: 0.8436 (tp) REVERT: B 389 TYR cc_start: 0.8764 (t80) cc_final: 0.8461 (t80) REVERT: B 442 LEU cc_start: 0.5095 (OUTLIER) cc_final: 0.4650 (mt) REVERT: C 64 ARG cc_start: 0.8319 (ttp-110) cc_final: 0.7761 (mtp85) REVERT: C 69 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.7991 (tp) REVERT: C 84 MET cc_start: 0.8349 (pmm) cc_final: 0.8148 (ptp) REVERT: C 155 TYR cc_start: 0.9105 (t80) cc_final: 0.8843 (t80) REVERT: C 442 LEU cc_start: 0.5746 (OUTLIER) cc_final: 0.5362 (mt) REVERT: C 455 MET cc_start: 0.4789 (tpt) cc_final: 0.4385 (tpp) REVERT: C 472 ASN cc_start: 0.7386 (OUTLIER) cc_final: 0.7007 (t0) REVERT: D 69 LEU cc_start: 0.8277 (OUTLIER) cc_final: 0.8025 (tp) REVERT: D 118 MET cc_start: 0.7146 (mmm) cc_final: 0.6704 (mmm) REVERT: D 246 LYS cc_start: 0.7282 (tttt) cc_final: 0.6824 (pttm) REVERT: D 394 GLN cc_start: 0.8394 (tt0) cc_final: 0.8171 (tm-30) REVERT: D 442 LEU cc_start: 0.4720 (OUTLIER) cc_final: 0.4293 (mt) REVERT: E 37 TYR cc_start: 0.8685 (m-80) cc_final: 0.8471 (m-80) REVERT: E 64 ARG cc_start: 0.8334 (ttp-110) cc_final: 0.7738 (ttt-90) REVERT: E 80 MET cc_start: 0.8004 (mmm) cc_final: 0.7724 (mmm) REVERT: E 84 MET cc_start: 0.8297 (pmm) cc_final: 0.7847 (mtm) REVERT: E 205 LYS cc_start: 0.8537 (mmmt) cc_final: 0.8305 (mmmm) REVERT: E 306 THR cc_start: 0.9216 (OUTLIER) cc_final: 0.8913 (p) REVERT: E 443 GLU cc_start: 0.7707 (tt0) cc_final: 0.7476 (mt-10) REVERT: E 465 MET cc_start: 0.6116 (ttp) cc_final: 0.5325 (tmm) REVERT: F 116 ILE cc_start: 0.8377 (tt) cc_final: 0.8138 (tp) REVERT: F 394 GLN cc_start: 0.8307 (tt0) cc_final: 0.7962 (tm-30) REVERT: F 442 LEU cc_start: 0.5533 (OUTLIER) cc_final: 0.5081 (mt) REVERT: G 64 ARG cc_start: 0.8127 (ttp-110) cc_final: 0.7459 (ttt-90) REVERT: G 69 LEU cc_start: 0.8091 (OUTLIER) cc_final: 0.7874 (tp) REVERT: G 74 MET cc_start: 0.8408 (OUTLIER) cc_final: 0.8049 (ttm) REVERT: G 173 PHE cc_start: 0.8555 (OUTLIER) cc_final: 0.7959 (m-80) REVERT: G 354 PHE cc_start: 0.7787 (t80) cc_final: 0.7316 (t80) REVERT: G 442 LEU cc_start: 0.5818 (OUTLIER) cc_final: 0.5387 (mt) REVERT: G 443 GLU cc_start: 0.7700 (mt-10) cc_final: 0.7498 (mt-10) REVERT: G 455 MET cc_start: 0.4702 (tpt) cc_final: 0.4280 (tpp) REVERT: G 465 MET cc_start: 0.6174 (ttp) cc_final: 0.5961 (tmm) REVERT: H 37 TYR cc_start: 0.8227 (m-80) cc_final: 0.7160 (m-80) REVERT: H 69 LEU cc_start: 0.8385 (OUTLIER) cc_final: 0.8144 (tp) REVERT: H 74 MET cc_start: 0.8405 (tpp) cc_final: 0.8035 (tpp) REVERT: H 116 ILE cc_start: 0.8600 (tt) cc_final: 0.8353 (tp) REVERT: H 125 SER cc_start: 0.8220 (m) cc_final: 0.7793 (p) REVERT: H 238 GLN cc_start: 0.8235 (tm-30) cc_final: 0.7770 (mp10) REVERT: H 254 ILE cc_start: 0.8922 (OUTLIER) cc_final: 0.8443 (tp) REVERT: H 389 TYR cc_start: 0.8779 (t80) cc_final: 0.8470 (t80) REVERT: H 442 LEU cc_start: 0.5134 (OUTLIER) cc_final: 0.4691 (mt) REVERT: H 452 LEU cc_start: 0.8501 (tp) cc_final: 0.8284 (tt) REVERT: I 4 LYS cc_start: 0.7437 (tppt) cc_final: 0.7104 (tppp) REVERT: I 69 LEU cc_start: 0.8310 (OUTLIER) cc_final: 0.7996 (tp) REVERT: I 74 MET cc_start: 0.7950 (OUTLIER) cc_final: 0.7748 (ttm) REVERT: I 155 TYR cc_start: 0.9115 (t80) cc_final: 0.8737 (t80) REVERT: I 258 ARG cc_start: 0.8396 (ptp90) cc_final: 0.8108 (ptt180) REVERT: I 389 TYR cc_start: 0.8886 (t80) cc_final: 0.8480 (t80) REVERT: I 442 LEU cc_start: 0.5705 (OUTLIER) cc_final: 0.5361 (mt) REVERT: I 472 ASN cc_start: 0.7379 (OUTLIER) cc_final: 0.6980 (t0) REVERT: J 69 LEU cc_start: 0.8282 (OUTLIER) cc_final: 0.8025 (tp) REVERT: J 115 ARG cc_start: 0.7313 (ttt180) cc_final: 0.6993 (ttm110) REVERT: J 118 MET cc_start: 0.7455 (mmm) cc_final: 0.7147 (mmm) REVERT: J 246 LYS cc_start: 0.7411 (tttt) cc_final: 0.6925 (pttm) REVERT: J 394 GLN cc_start: 0.8395 (tt0) cc_final: 0.8160 (tm-30) REVERT: J 442 LEU cc_start: 0.4714 (OUTLIER) cc_final: 0.4309 (mt) REVERT: K 37 TYR cc_start: 0.8670 (m-80) cc_final: 0.8462 (m-80) REVERT: K 64 ARG cc_start: 0.8288 (ttp-110) cc_final: 0.7677 (ttt-90) REVERT: K 306 THR cc_start: 0.9208 (OUTLIER) cc_final: 0.8900 (p) REVERT: K 443 GLU cc_start: 0.7721 (tt0) cc_final: 0.7519 (mt-10) REVERT: K 465 MET cc_start: 0.6218 (ttp) cc_final: 0.5388 (tmm) REVERT: L 116 ILE cc_start: 0.8422 (tt) cc_final: 0.8192 (tp) REVERT: L 136 GLN cc_start: 0.8042 (mm110) cc_final: 0.7726 (mm-40) REVERT: L 246 LYS cc_start: 0.7034 (tttt) cc_final: 0.6610 (pttm) REVERT: L 291 MET cc_start: 0.9053 (OUTLIER) cc_final: 0.8667 (mpp) REVERT: L 394 GLN cc_start: 0.8283 (tt0) cc_final: 0.7972 (tm-30) REVERT: L 442 LEU cc_start: 0.5533 (OUTLIER) cc_final: 0.5059 (mt) REVERT: M 47 LEU cc_start: 0.7990 (OUTLIER) cc_final: 0.7724 (tt) REVERT: M 113 PHE cc_start: 0.8308 (m-10) cc_final: 0.8009 (m-80) REVERT: M 148 ASN cc_start: 0.7863 (m110) cc_final: 0.7328 (m110) REVERT: M 164 GLU cc_start: 0.8371 (OUTLIER) cc_final: 0.8046 (tt0) REVERT: M 172 MET cc_start: 0.7800 (mmm) cc_final: 0.7596 (tpp) REVERT: N 85 LEU cc_start: 0.8953 (OUTLIER) cc_final: 0.8671 (mm) REVERT: N 89 SER cc_start: 0.8550 (t) cc_final: 0.8215 (m) REVERT: N 111 ASP cc_start: 0.8958 (t0) cc_final: 0.8671 (p0) REVERT: N 147 ASN cc_start: 0.8082 (t0) cc_final: 0.7727 (t0) REVERT: N 157 GLU cc_start: 0.7499 (tm-30) cc_final: 0.7270 (tm-30) REVERT: N 172 MET cc_start: 0.7755 (mmm) cc_final: 0.7531 (tpp) REVERT: N 178 TYR cc_start: 0.8406 (t80) cc_final: 0.8155 (t80) REVERT: O 124 LEU cc_start: 0.8680 (OUTLIER) cc_final: 0.8474 (tp) REVERT: P 53 GLN cc_start: 0.8301 (tm-30) cc_final: 0.8003 (tm-30) REVERT: P 99 ARG cc_start: 0.8296 (OUTLIER) cc_final: 0.6989 (ptp90) REVERT: P 175 GLU cc_start: 0.7762 (tm-30) cc_final: 0.6983 (tm-30) REVERT: P 176 MET cc_start: 0.7721 (mtt) cc_final: 0.7519 (mtt) REVERT: P 177 ASP cc_start: 0.8538 (OUTLIER) cc_final: 0.8265 (m-30) REVERT: P 183 MET cc_start: 0.6411 (mtm) cc_final: 0.5982 (mtp) REVERT: Q 76 ASN cc_start: 0.8507 (t0) cc_final: 0.7994 (t0) REVERT: Q 85 LEU cc_start: 0.8252 (OUTLIER) cc_final: 0.7912 (tp) REVERT: Q 178 TYR cc_start: 0.8195 (t80) cc_final: 0.7380 (t80) REVERT: R 14 LEU cc_start: 0.8389 (OUTLIER) cc_final: 0.8055 (tt) REVERT: R 53 GLN cc_start: 0.8141 (tm-30) cc_final: 0.7755 (tm-30) REVERT: R 85 LEU cc_start: 0.8850 (OUTLIER) cc_final: 0.8636 (mt) REVERT: R 175 GLU cc_start: 0.7854 (tp30) cc_final: 0.7626 (tp30) REVERT: R 185 ASP cc_start: 0.8405 (t0) cc_final: 0.8025 (t0) REVERT: S 47 LEU cc_start: 0.8007 (OUTLIER) cc_final: 0.7736 (tt) REVERT: S 113 PHE cc_start: 0.8321 (m-10) cc_final: 0.8022 (m-80) REVERT: S 148 ASN cc_start: 0.7860 (m110) cc_final: 0.7336 (m110) REVERT: S 164 GLU cc_start: 0.8350 (OUTLIER) cc_final: 0.8075 (tt0) REVERT: S 172 MET cc_start: 0.7886 (mmm) cc_final: 0.7678 (tpp) REVERT: S 185 ASP cc_start: 0.7977 (m-30) cc_final: 0.7767 (m-30) REVERT: T 85 LEU cc_start: 0.8941 (OUTLIER) cc_final: 0.8657 (mm) REVERT: T 89 SER cc_start: 0.8533 (t) cc_final: 0.8237 (m) REVERT: T 111 ASP cc_start: 0.8958 (t0) cc_final: 0.8689 (p0) REVERT: T 124 LEU cc_start: 0.8656 (OUTLIER) cc_final: 0.8401 (tm) REVERT: T 147 ASN cc_start: 0.8107 (t0) cc_final: 0.7719 (t0) REVERT: T 157 GLU cc_start: 0.7511 (tm-30) cc_final: 0.7270 (tm-30) REVERT: U 47 LEU cc_start: 0.8104 (OUTLIER) cc_final: 0.7903 (tt) REVERT: U 60 THR cc_start: 0.8646 (p) cc_final: 0.8238 (m) REVERT: U 124 LEU cc_start: 0.8660 (OUTLIER) cc_final: 0.8458 (tp) REVERT: U 148 ASN cc_start: 0.8187 (m110) cc_final: 0.7866 (m-40) REVERT: U 172 MET cc_start: 0.8158 (mmt) cc_final: 0.7897 (tpp) REVERT: V 53 GLN cc_start: 0.8290 (tm-30) cc_final: 0.7961 (tm-30) REVERT: V 77 LEU cc_start: 0.7970 (tp) cc_final: 0.7686 (tp) REVERT: V 99 ARG cc_start: 0.8228 (OUTLIER) cc_final: 0.6876 (ptp90) REVERT: V 111 ASP cc_start: 0.8835 (t0) cc_final: 0.8531 (p0) REVERT: V 185 ASP cc_start: 0.8575 (t0) cc_final: 0.8004 (t0) REVERT: W 76 ASN cc_start: 0.8795 (t0) cc_final: 0.8281 (t0) REVERT: W 85 LEU cc_start: 0.8264 (OUTLIER) cc_final: 0.7926 (tp) REVERT: W 130 MET cc_start: 0.8200 (mmm) cc_final: 0.7958 (mtp) REVERT: W 177 ASP cc_start: 0.8165 (t0) cc_final: 0.7880 (m-30) REVERT: W 193 LEU cc_start: 0.7833 (mp) cc_final: 0.7628 (mp) REVERT: X 14 LEU cc_start: 0.8359 (OUTLIER) cc_final: 0.8026 (tt) REVERT: X 53 GLN cc_start: 0.8092 (tm-30) cc_final: 0.7624 (tm-30) REVERT: X 60 THR cc_start: 0.8246 (p) cc_final: 0.8042 (m) REVERT: X 85 LEU cc_start: 0.8871 (OUTLIER) cc_final: 0.8666 (mt) REVERT: X 130 MET cc_start: 0.7838 (mmm) cc_final: 0.7595 (mtp) REVERT: X 185 ASP cc_start: 0.8413 (t0) cc_final: 0.8004 (t0) REVERT: a 9 LYS cc_start: 0.7836 (ptpp) cc_final: 0.7624 (mttp) REVERT: a 77 TYR cc_start: 0.7986 (m-80) cc_final: 0.7300 (m-80) REVERT: a 84 SER cc_start: 0.8840 (t) cc_final: 0.8577 (p) REVERT: a 149 ASN cc_start: 0.8318 (p0) cc_final: 0.8023 (p0) REVERT: a 155 ASN cc_start: 0.7076 (m110) cc_final: 0.6672 (m-40) REVERT: a 183 SER cc_start: 0.8805 (t) cc_final: 0.8478 (p) REVERT: a 215 VAL cc_start: 0.8886 (t) cc_final: 0.8572 (p) REVERT: a 260 ASN cc_start: 0.7674 (m110) cc_final: 0.7350 (m110) REVERT: a 282 VAL cc_start: 0.8587 (t) cc_final: 0.8326 (p) REVERT: a 303 VAL cc_start: 0.6514 (OUTLIER) cc_final: 0.6314 (m) REVERT: a 314 ARG cc_start: 0.8583 (ptm-80) cc_final: 0.7920 (ptm160) REVERT: a 334 ASP cc_start: 0.7405 (m-30) cc_final: 0.7015 (m-30) REVERT: a 351 VAL cc_start: 0.8838 (t) cc_final: 0.8637 (m) REVERT: a 382 ILE cc_start: 0.8000 (pp) cc_final: 0.7493 (tp) REVERT: a 405 TYR cc_start: 0.7990 (m-80) cc_final: 0.7755 (m-10) REVERT: a 407 VAL cc_start: 0.8611 (t) cc_final: 0.8292 (m) REVERT: a 474 TYR cc_start: 0.7808 (OUTLIER) cc_final: 0.7513 (m-10) REVERT: a 497 PRO cc_start: 0.7918 (Cg_exo) cc_final: 0.7700 (Cg_endo) REVERT: a 548 ASN cc_start: 0.8435 (t0) cc_final: 0.8049 (t0) REVERT: a 583 ILE cc_start: 0.8380 (mp) cc_final: 0.7819 (tp) REVERT: a 594 MET cc_start: 0.7236 (mtp) cc_final: 0.6673 (mtp) REVERT: a 599 ARG cc_start: 0.7623 (tmt90) cc_final: 0.7122 (ttt-90) REVERT: a 600 TYR cc_start: 0.6375 (t80) cc_final: 0.6109 (t80) REVERT: a 712 ASN cc_start: 0.8340 (t0) cc_final: 0.7933 (t0) REVERT: a 764 ASN cc_start: 0.7865 (m110) cc_final: 0.7594 (m110) REVERT: a 771 ASP cc_start: 0.8034 (m-30) cc_final: 0.7503 (t0) REVERT: b 10 ASN cc_start: 0.7643 (p0) cc_final: 0.7294 (p0) REVERT: b 84 SER cc_start: 0.8767 (t) cc_final: 0.8426 (p) REVERT: b 160 GLN cc_start: 0.8022 (mm110) cc_final: 0.7541 (mt0) REVERT: b 170 ASN cc_start: 0.8484 (m-40) cc_final: 0.7948 (m-40) REVERT: b 215 VAL cc_start: 0.8760 (t) cc_final: 0.8432 (p) REVERT: b 242 GLN cc_start: 0.7749 (pm20) cc_final: 0.7503 (pm20) REVERT: b 250 TYR cc_start: 0.8397 (m-80) cc_final: 0.7964 (m-80) REVERT: b 282 VAL cc_start: 0.8228 (t) cc_final: 0.7751 (p) REVERT: b 305 TRP cc_start: 0.8422 (m-10) cc_final: 0.8157 (m-10) REVERT: b 346 SER cc_start: 0.8747 (p) cc_final: 0.8305 (m) REVERT: b 350 ASP cc_start: 0.7391 (m-30) cc_final: 0.7086 (m-30) REVERT: b 367 ILE cc_start: 0.8356 (mp) cc_final: 0.7994 (mm) REVERT: b 388 ASP cc_start: 0.8332 (m-30) cc_final: 0.7618 (t0) REVERT: b 407 VAL cc_start: 0.8615 (t) cc_final: 0.8362 (m) REVERT: b 452 PHE cc_start: 0.8051 (t80) cc_final: 0.7703 (t80) REVERT: b 548 ASN cc_start: 0.8469 (t0) cc_final: 0.8086 (t0) REVERT: b 594 MET cc_start: 0.7264 (mmm) cc_final: 0.6247 (mmm) REVERT: b 599 ARG cc_start: 0.8008 (ttt-90) cc_final: 0.7522 (ttt-90) REVERT: b 601 THR cc_start: 0.8654 (m) cc_final: 0.8330 (p) REVERT: b 644 GLU cc_start: 0.8457 (mm-30) cc_final: 0.8121 (mm-30) REVERT: c 15 ILE cc_start: 0.8297 (mt) cc_final: 0.7959 (tt) REVERT: c 77 TYR cc_start: 0.8027 (m-80) cc_final: 0.7596 (m-80) REVERT: c 84 SER cc_start: 0.8618 (t) cc_final: 0.8354 (p) REVERT: c 149 ASN cc_start: 0.8242 (p0) cc_final: 0.7935 (p0) REVERT: c 160 GLN cc_start: 0.8065 (mm-40) cc_final: 0.7734 (mt0) REVERT: c 170 ASN cc_start: 0.8640 (OUTLIER) cc_final: 0.7782 (m-40) REVERT: c 183 SER cc_start: 0.8686 (t) cc_final: 0.8366 (p) REVERT: c 314 ARG cc_start: 0.8523 (ptm-80) cc_final: 0.7959 (ptm160) REVERT: c 338 ASN cc_start: 0.8789 (t0) cc_final: 0.8484 (t0) REVERT: c 346 SER cc_start: 0.8693 (p) cc_final: 0.8492 (m) REVERT: c 407 VAL cc_start: 0.8357 (t) cc_final: 0.8098 (m) REVERT: c 445 VAL cc_start: 0.8910 (OUTLIER) cc_final: 0.8605 (m) REVERT: c 452 PHE cc_start: 0.8078 (t80) cc_final: 0.7760 (t80) REVERT: c 643 PHE cc_start: 0.7996 (m-80) cc_final: 0.7475 (m-80) REVERT: c 666 MET cc_start: 0.7344 (mmt) cc_final: 0.6844 (mmt) REVERT: c 758 VAL cc_start: 0.8311 (t) cc_final: 0.8044 (m) REVERT: c 772 GLU cc_start: 0.8324 (mm-30) cc_final: 0.8089 (tt0) REVERT: d 9 LYS cc_start: 0.7831 (ptpp) cc_final: 0.7624 (mttp) REVERT: d 77 TYR cc_start: 0.8019 (m-80) cc_final: 0.7734 (m-10) REVERT: d 84 SER cc_start: 0.8828 (t) cc_final: 0.8583 (p) REVERT: d 149 ASN cc_start: 0.8327 (p0) cc_final: 0.8020 (p0) REVERT: d 155 ASN cc_start: 0.7088 (m110) cc_final: 0.6689 (m-40) REVERT: d 183 SER cc_start: 0.8755 (t) cc_final: 0.8403 (p) REVERT: d 215 VAL cc_start: 0.8869 (t) cc_final: 0.8558 (p) REVERT: d 282 VAL cc_start: 0.8568 (t) cc_final: 0.8307 (p) REVERT: d 323 LYS cc_start: 0.7819 (ptmm) cc_final: 0.7475 (ptpp) REVERT: d 334 ASP cc_start: 0.7408 (m-30) cc_final: 0.7088 (m-30) REVERT: d 335 VAL cc_start: 0.8637 (t) cc_final: 0.8421 (m) REVERT: d 382 ILE cc_start: 0.8159 (OUTLIER) cc_final: 0.7587 (tp) REVERT: d 407 VAL cc_start: 0.8577 (t) cc_final: 0.8261 (m) REVERT: d 474 TYR cc_start: 0.7822 (OUTLIER) cc_final: 0.7545 (m-10) REVERT: d 497 PRO cc_start: 0.7876 (Cg_exo) cc_final: 0.7661 (Cg_endo) REVERT: d 548 ASN cc_start: 0.8443 (t0) cc_final: 0.8058 (t0) REVERT: d 583 ILE cc_start: 0.8403 (mp) cc_final: 0.7855 (tp) REVERT: d 594 MET cc_start: 0.7204 (mtp) cc_final: 0.6653 (mtp) REVERT: d 599 ARG cc_start: 0.7608 (tmt90) cc_final: 0.7135 (ttt-90) REVERT: d 600 TYR cc_start: 0.6397 (t80) cc_final: 0.6127 (t80) REVERT: d 695 THR cc_start: 0.8204 (p) cc_final: 0.7862 (t) REVERT: d 712 ASN cc_start: 0.8319 (t0) cc_final: 0.7919 (t0) REVERT: d 764 ASN cc_start: 0.7847 (m110) cc_final: 0.7575 (m110) REVERT: d 771 ASP cc_start: 0.7971 (m-30) cc_final: 0.7492 (t0) REVERT: e 15 ILE cc_start: 0.8295 (mt) cc_final: 0.7929 (tt) REVERT: e 84 SER cc_start: 0.8607 (t) cc_final: 0.8326 (p) REVERT: e 149 ASN cc_start: 0.8264 (p0) cc_final: 0.7939 (p0) REVERT: e 160 GLN cc_start: 0.8094 (mm-40) cc_final: 0.7764 (mt0) REVERT: e 170 ASN cc_start: 0.8666 (OUTLIER) cc_final: 0.7929 (m-40) REVERT: e 183 SER cc_start: 0.8720 (t) cc_final: 0.8371 (p) REVERT: e 282 VAL cc_start: 0.8562 (t) cc_final: 0.8306 (p) REVERT: e 308 MET cc_start: 0.8022 (mmt) cc_final: 0.7801 (mmp) REVERT: e 314 ARG cc_start: 0.8550 (ptm-80) cc_final: 0.7924 (ptm160) REVERT: e 338 ASN cc_start: 0.8756 (t0) cc_final: 0.8482 (t0) REVERT: e 346 SER cc_start: 0.8705 (p) cc_final: 0.8485 (m) REVERT: e 407 VAL cc_start: 0.8410 (t) cc_final: 0.8089 (m) REVERT: e 421 GLN cc_start: 0.8311 (mp10) cc_final: 0.7876 (mp10) REVERT: e 445 VAL cc_start: 0.8944 (OUTLIER) cc_final: 0.8693 (m) REVERT: e 452 PHE cc_start: 0.8058 (t80) cc_final: 0.7741 (t80) REVERT: e 599 ARG cc_start: 0.7557 (tmt90) cc_final: 0.7294 (ttt-90) REVERT: e 643 PHE cc_start: 0.8007 (m-80) cc_final: 0.7591 (m-80) REVERT: e 666 MET cc_start: 0.7399 (mmt) cc_final: 0.6934 (mmt) REVERT: e 772 GLU cc_start: 0.8352 (mm-30) cc_final: 0.8129 (tt0) REVERT: f 10 ASN cc_start: 0.7656 (p0) cc_final: 0.7310 (p0) REVERT: f 84 SER cc_start: 0.8594 (t) cc_final: 0.8331 (p) REVERT: f 160 GLN cc_start: 0.8037 (mm110) cc_final: 0.7520 (mt0) REVERT: f 170 ASN cc_start: 0.8465 (m-40) cc_final: 0.7941 (m-40) REVERT: f 215 VAL cc_start: 0.8755 (t) cc_final: 0.8413 (p) REVERT: f 242 GLN cc_start: 0.7753 (pm20) cc_final: 0.7488 (pm20) REVERT: f 250 TYR cc_start: 0.8381 (m-80) cc_final: 0.7951 (m-80) REVERT: f 282 VAL cc_start: 0.8203 (t) cc_final: 0.7734 (p) REVERT: f 346 SER cc_start: 0.8731 (p) cc_final: 0.8297 (m) REVERT: f 367 ILE cc_start: 0.8327 (mp) cc_final: 0.7986 (mm) REVERT: f 388 ASP cc_start: 0.8312 (m-30) cc_final: 0.7774 (t0) REVERT: f 391 ILE cc_start: 0.8017 (pp) cc_final: 0.7714 (pt) REVERT: f 392 ASP cc_start: 0.7963 (OUTLIER) cc_final: 0.7655 (p0) REVERT: f 407 VAL cc_start: 0.8624 (t) cc_final: 0.8375 (m) REVERT: f 452 PHE cc_start: 0.7867 (t80) cc_final: 0.7605 (t80) REVERT: f 548 ASN cc_start: 0.8474 (t0) cc_final: 0.8058 (t0) REVERT: f 594 MET cc_start: 0.7354 (mmm) cc_final: 0.6349 (mmm) REVERT: f 599 ARG cc_start: 0.8024 (ttt-90) cc_final: 0.7583 (ttt-90) REVERT: f 601 THR cc_start: 0.8528 (m) cc_final: 0.8152 (p) REVERT: f 644 GLU cc_start: 0.8413 (mm-30) cc_final: 0.8058 (mm-30) REVERT: f 712 ASN cc_start: 0.8344 (t0) cc_final: 0.8139 (t0) outliers start: 552 outliers final: 351 residues processed: 2773 average time/residue: 0.9147 time to fit residues: 4531.3146 Evaluate side-chains 2816 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 408 poor density : 2408 time to evaluate : 8.789 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 147 LEU Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 173 PHE Chi-restraints excluded: chain A residue 175 ASN Chi-restraints excluded: chain A residue 267 SER Chi-restraints excluded: chain A residue 294 SER Chi-restraints excluded: chain A residue 358 LEU Chi-restraints excluded: chain A residue 439 LEU Chi-restraints excluded: chain A residue 442 LEU Chi-restraints excluded: chain B residue 55 GLN Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 80 MET Chi-restraints excluded: chain B residue 88 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 128 VAL Chi-restraints excluded: chain B residue 139 VAL Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 163 LEU Chi-restraints excluded: chain B residue 173 PHE Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 259 LEU Chi-restraints excluded: chain B residue 267 SER Chi-restraints excluded: chain B residue 289 MET Chi-restraints excluded: chain B residue 292 ILE Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 307 GLN Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 442 LEU Chi-restraints excluded: chain B residue 466 ILE Chi-restraints excluded: chain C residue 51 SER Chi-restraints excluded: chain C residue 69 LEU Chi-restraints excluded: chain C residue 74 MET Chi-restraints excluded: chain C residue 147 LEU Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 173 PHE Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 282 LEU Chi-restraints excluded: chain C residue 294 SER Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 442 LEU Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain D residue 6 THR Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 128 VAL Chi-restraints excluded: chain D residue 147 LEU Chi-restraints excluded: chain D residue 173 PHE Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 267 SER Chi-restraints excluded: chain D residue 292 ILE Chi-restraints excluded: chain D residue 305 ILE Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 392 LEU Chi-restraints excluded: chain D residue 405 LEU Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 470 ILE Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 118 MET Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 163 LEU Chi-restraints excluded: chain E residue 175 ASN Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 267 SER Chi-restraints excluded: chain E residue 271 GLU Chi-restraints excluded: chain E residue 294 SER Chi-restraints excluded: chain E residue 306 THR Chi-restraints excluded: chain E residue 307 GLN Chi-restraints excluded: chain E residue 388 VAL Chi-restraints excluded: chain F residue 55 GLN Chi-restraints excluded: chain F residue 88 ILE Chi-restraints excluded: chain F residue 128 VAL Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain F residue 163 LEU Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 173 PHE Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 294 SER Chi-restraints excluded: chain F residue 320 VAL Chi-restraints excluded: chain F residue 442 LEU Chi-restraints excluded: chain F residue 465 MET Chi-restraints excluded: chain G residue 51 SER Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 163 LEU Chi-restraints excluded: chain G residue 173 PHE Chi-restraints excluded: chain G residue 175 ASN Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 358 LEU Chi-restraints excluded: chain G residue 392 LEU Chi-restraints excluded: chain G residue 442 LEU Chi-restraints excluded: chain H residue 55 GLN Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 84 MET Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 128 VAL Chi-restraints excluded: chain H residue 139 VAL Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 163 LEU Chi-restraints excluded: chain H residue 173 PHE Chi-restraints excluded: chain H residue 176 VAL Chi-restraints excluded: chain H residue 254 ILE Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 267 SER Chi-restraints excluded: chain H residue 292 ILE Chi-restraints excluded: chain H residue 305 ILE Chi-restraints excluded: chain H residue 307 GLN Chi-restraints excluded: chain H residue 320 VAL Chi-restraints excluded: chain H residue 326 ASP Chi-restraints excluded: chain H residue 442 LEU Chi-restraints excluded: chain I residue 69 LEU Chi-restraints excluded: chain I residue 74 MET Chi-restraints excluded: chain I residue 139 VAL Chi-restraints excluded: chain I residue 147 LEU Chi-restraints excluded: chain I residue 162 ARG Chi-restraints excluded: chain I residue 163 LEU Chi-restraints excluded: chain I residue 173 PHE Chi-restraints excluded: chain I residue 267 SER Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 358 LEU Chi-restraints excluded: chain I residue 382 GLU Chi-restraints excluded: chain I residue 430 LEU Chi-restraints excluded: chain I residue 442 LEU Chi-restraints excluded: chain I residue 472 ASN Chi-restraints excluded: chain J residue 6 THR Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 88 ILE Chi-restraints excluded: chain J residue 128 VAL Chi-restraints excluded: chain J residue 147 LEU Chi-restraints excluded: chain J residue 163 LEU Chi-restraints excluded: chain J residue 173 PHE Chi-restraints excluded: chain J residue 267 SER Chi-restraints excluded: chain J residue 294 SER Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 320 VAL Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 442 LEU Chi-restraints excluded: chain J residue 466 ILE Chi-restraints excluded: chain K residue 51 SER Chi-restraints excluded: chain K residue 139 VAL Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 163 LEU Chi-restraints excluded: chain K residue 175 ASN Chi-restraints excluded: chain K residue 235 MET Chi-restraints excluded: chain K residue 267 SER Chi-restraints excluded: chain K residue 300 VAL Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 307 GLN Chi-restraints excluded: chain K residue 320 VAL Chi-restraints excluded: chain K residue 388 VAL Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 163 LEU Chi-restraints excluded: chain L residue 173 PHE Chi-restraints excluded: chain L residue 267 SER Chi-restraints excluded: chain L residue 291 MET Chi-restraints excluded: chain L residue 320 VAL Chi-restraints excluded: chain L residue 326 ASP Chi-restraints excluded: chain L residue 442 LEU Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 54 ILE Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 164 GLU Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 29 VAL Chi-restraints excluded: chain N residue 67 ILE Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 85 LEU Chi-restraints excluded: chain N residue 88 MET Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain N residue 121 ILE Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 183 MET Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 191 SER Chi-restraints excluded: chain O residue 19 ASP Chi-restraints excluded: chain O residue 54 ILE Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain O residue 118 THR Chi-restraints excluded: chain O residue 124 LEU Chi-restraints excluded: chain P residue 14 LEU Chi-restraints excluded: chain P residue 54 ILE Chi-restraints excluded: chain P residue 79 VAL Chi-restraints excluded: chain P residue 90 THR Chi-restraints excluded: chain P residue 99 ARG Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 124 LEU Chi-restraints excluded: chain P residue 132 GLU Chi-restraints excluded: chain P residue 177 ASP Chi-restraints excluded: chain Q residue 14 LEU Chi-restraints excluded: chain Q residue 29 VAL Chi-restraints excluded: chain Q residue 54 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 79 VAL Chi-restraints excluded: chain Q residue 85 LEU Chi-restraints excluded: chain Q residue 88 MET Chi-restraints excluded: chain Q residue 121 ILE Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 126 ASP Chi-restraints excluded: chain R residue 9 GLU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 85 LEU Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 118 THR Chi-restraints excluded: chain R residue 170 LEU Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain S residue 164 GLU Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain T residue 9 GLU Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 67 ILE Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 85 LEU Chi-restraints excluded: chain T residue 88 MET Chi-restraints excluded: chain T residue 103 VAL Chi-restraints excluded: chain T residue 124 LEU Chi-restraints excluded: chain T residue 128 ASP Chi-restraints excluded: chain T residue 175 GLU Chi-restraints excluded: chain T residue 183 MET Chi-restraints excluded: chain T residue 190 THR Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain U residue 19 ASP Chi-restraints excluded: chain U residue 47 LEU Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 79 VAL Chi-restraints excluded: chain U residue 85 LEU Chi-restraints excluded: chain U residue 124 LEU Chi-restraints excluded: chain V residue 14 LEU Chi-restraints excluded: chain V residue 60 THR Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 85 LEU Chi-restraints excluded: chain V residue 90 THR Chi-restraints excluded: chain V residue 99 ARG Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 29 VAL Chi-restraints excluded: chain W residue 47 LEU Chi-restraints excluded: chain W residue 54 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 79 VAL Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 121 ILE Chi-restraints excluded: chain W residue 124 LEU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 85 LEU Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain X residue 118 THR Chi-restraints excluded: chain X residue 170 LEU Chi-restraints excluded: chain a residue 22 LEU Chi-restraints excluded: chain a residue 78 TYR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 188 VAL Chi-restraints excluded: chain a residue 204 MET Chi-restraints excluded: chain a residue 210 ASP Chi-restraints excluded: chain a residue 232 SER Chi-restraints excluded: chain a residue 243 LEU Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 270 VAL Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 303 VAL Chi-restraints excluded: chain a residue 304 LEU Chi-restraints excluded: chain a residue 414 LEU Chi-restraints excluded: chain a residue 431 THR Chi-restraints excluded: chain a residue 445 VAL Chi-restraints excluded: chain a residue 474 TYR Chi-restraints excluded: chain a residue 478 ASP Chi-restraints excluded: chain a residue 482 VAL Chi-restraints excluded: chain a residue 531 LEU Chi-restraints excluded: chain a residue 616 ILE Chi-restraints excluded: chain a residue 631 ILE Chi-restraints excluded: chain a residue 717 ASP Chi-restraints excluded: chain a residue 730 THR Chi-restraints excluded: chain a residue 788 LEU Chi-restraints excluded: chain b residue 8 ILE Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 SER Chi-restraints excluded: chain b residue 78 TYR Chi-restraints excluded: chain b residue 188 VAL Chi-restraints excluded: chain b residue 232 SER Chi-restraints excluded: chain b residue 243 LEU Chi-restraints excluded: chain b residue 252 GLN Chi-restraints excluded: chain b residue 270 VAL Chi-restraints excluded: chain b residue 294 THR Chi-restraints excluded: chain b residue 295 LEU Chi-restraints excluded: chain b residue 445 VAL Chi-restraints excluded: chain b residue 474 TYR Chi-restraints excluded: chain b residue 478 ASP Chi-restraints excluded: chain b residue 482 VAL Chi-restraints excluded: chain b residue 531 LEU Chi-restraints excluded: chain b residue 563 VAL Chi-restraints excluded: chain b residue 565 LEU Chi-restraints excluded: chain b residue 616 ILE Chi-restraints excluded: chain b residue 632 THR Chi-restraints excluded: chain b residue 687 THR Chi-restraints excluded: chain b residue 695 THR Chi-restraints excluded: chain b residue 730 THR Chi-restraints excluded: chain c residue 8 ILE Chi-restraints excluded: chain c residue 22 LEU Chi-restraints excluded: chain c residue 78 TYR Chi-restraints excluded: chain c residue 133 VAL Chi-restraints excluded: chain c residue 167 VAL Chi-restraints excluded: chain c residue 170 ASN Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain c residue 214 ASN Chi-restraints excluded: chain c residue 232 SER Chi-restraints excluded: chain c residue 243 LEU Chi-restraints excluded: chain c residue 392 ASP Chi-restraints excluded: chain c residue 431 THR Chi-restraints excluded: chain c residue 445 VAL Chi-restraints excluded: chain c residue 478 ASP Chi-restraints excluded: chain c residue 482 VAL Chi-restraints excluded: chain c residue 568 GLU Chi-restraints excluded: chain c residue 631 ILE Chi-restraints excluded: chain c residue 687 THR Chi-restraints excluded: chain c residue 695 THR Chi-restraints excluded: chain c residue 721 GLU Chi-restraints excluded: chain c residue 730 THR Chi-restraints excluded: chain d residue 22 LEU Chi-restraints excluded: chain d residue 78 TYR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 166 ILE Chi-restraints excluded: chain d residue 188 VAL Chi-restraints excluded: chain d residue 204 MET Chi-restraints excluded: chain d residue 232 SER Chi-restraints excluded: chain d residue 252 GLN Chi-restraints excluded: chain d residue 270 VAL Chi-restraints excluded: chain d residue 295 LEU Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 382 ILE Chi-restraints excluded: chain d residue 384 ASN Chi-restraints excluded: chain d residue 385 LEU Chi-restraints excluded: chain d residue 414 LEU Chi-restraints excluded: chain d residue 431 THR Chi-restraints excluded: chain d residue 445 VAL Chi-restraints excluded: chain d residue 474 TYR Chi-restraints excluded: chain d residue 478 ASP Chi-restraints excluded: chain d residue 482 VAL Chi-restraints excluded: chain d residue 531 LEU Chi-restraints excluded: chain d residue 616 ILE Chi-restraints excluded: chain d residue 631 ILE Chi-restraints excluded: chain d residue 669 ILE Chi-restraints excluded: chain d residue 717 ASP Chi-restraints excluded: chain d residue 730 THR Chi-restraints excluded: chain d residue 788 LEU Chi-restraints excluded: chain e residue 8 ILE Chi-restraints excluded: chain e residue 22 LEU Chi-restraints excluded: chain e residue 78 TYR Chi-restraints excluded: chain e residue 133 VAL Chi-restraints excluded: chain e residue 167 VAL Chi-restraints excluded: chain e residue 170 ASN Chi-restraints excluded: chain e residue 188 VAL Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 232 SER Chi-restraints excluded: chain e residue 243 LEU Chi-restraints excluded: chain e residue 392 ASP Chi-restraints excluded: chain e residue 431 THR Chi-restraints excluded: chain e residue 445 VAL Chi-restraints excluded: chain e residue 478 ASP Chi-restraints excluded: chain e residue 482 VAL Chi-restraints excluded: chain e residue 568 GLU Chi-restraints excluded: chain e residue 687 THR Chi-restraints excluded: chain e residue 695 THR Chi-restraints excluded: chain e residue 721 GLU Chi-restraints excluded: chain e residue 730 THR Chi-restraints excluded: chain e residue 788 LEU Chi-restraints excluded: chain f residue 22 LEU Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 78 TYR Chi-restraints excluded: chain f residue 232 SER Chi-restraints excluded: chain f residue 243 LEU Chi-restraints excluded: chain f residue 252 GLN Chi-restraints excluded: chain f residue 267 VAL Chi-restraints excluded: chain f residue 270 VAL Chi-restraints excluded: chain f residue 295 LEU Chi-restraints excluded: chain f residue 392 ASP Chi-restraints excluded: chain f residue 445 VAL Chi-restraints excluded: chain f residue 478 ASP Chi-restraints excluded: chain f residue 482 VAL Chi-restraints excluded: chain f residue 563 VAL Chi-restraints excluded: chain f residue 565 LEU Chi-restraints excluded: chain f residue 616 ILE Chi-restraints excluded: chain f residue 632 THR Chi-restraints excluded: chain f residue 687 THR Chi-restraints excluded: chain f residue 695 THR Chi-restraints excluded: chain f residue 730 THR Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1272 random chunks: chunk 413 optimal weight: 10.0000 chunk 1107 optimal weight: 0.3980 chunk 243 optimal weight: 5.9990 chunk 721 optimal weight: 1.9990 chunk 303 optimal weight: 7.9990 chunk 1230 optimal weight: 2.9990 chunk 1021 optimal weight: 6.9990 chunk 569 optimal weight: 0.1980 chunk 102 optimal weight: 0.9990 chunk 407 optimal weight: 9.9990 chunk 646 optimal weight: 0.6980 overall best weight: 0.8584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 412 GLN ** B 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 307 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 281 ASN ** C 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 95 GLN ** F 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 175 ASN ** F 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 142 ASN ** H 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 175 ASN ** I 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 95 GLN ** L 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 37 ASN N 76 ASN N 147 ASN ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 62 ASN ** Q 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 76 ASN R 147 ASN ** S 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 ASN T 76 ASN T 147 ASN ** U 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 114 ASN ** a 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 538 GLN ** b 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 760 ASN ** d 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 190 ASN e 537 GLN ** e 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 537 GLN ** f 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 22 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7661 moved from start: 0.3768 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.128 103050 Z= 0.197 Angle : 0.663 12.332 139794 Z= 0.335 Chirality : 0.045 0.297 15390 Planarity : 0.004 0.064 18420 Dihedral : 5.924 59.951 14208 Min Nonbonded Distance : 2.141 Molprobity Statistics. All-atom Clashscore : 13.44 Ramachandran Plot: Outliers : 0.06 % Allowed : 9.15 % Favored : 90.79 % Rotamer: Outliers : 4.97 % Allowed : 19.41 % Favored : 75.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.73 (0.07), residues: 12714 helix: 1.07 (0.09), residues: 3534 sheet: -1.17 (0.10), residues: 2652 loop : -2.50 (0.07), residues: 6528 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP c 324 HIS 0.007 0.001 HIS f 221 PHE 0.029 0.002 PHE b 501 TYR 0.033 0.001 TYR e 250 ARG 0.008 0.000 ARG G 30 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 3011 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 544 poor density : 2467 time to evaluate : 8.726 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 64 ARG cc_start: 0.8286 (ttp-110) cc_final: 0.7582 (ttt-90) REVERT: A 69 LEU cc_start: 0.8096 (OUTLIER) cc_final: 0.7885 (tp) REVERT: A 354 PHE cc_start: 0.7756 (t80) cc_final: 0.7310 (t80) REVERT: A 389 TYR cc_start: 0.8496 (t80) cc_final: 0.7954 (t80) REVERT: A 442 LEU cc_start: 0.5546 (OUTLIER) cc_final: 0.5124 (mt) REVERT: B 37 TYR cc_start: 0.8212 (m-80) cc_final: 0.7309 (m-80) REVERT: B 69 LEU cc_start: 0.8352 (OUTLIER) cc_final: 0.8090 (tp) REVERT: B 116 ILE cc_start: 0.8533 (tt) cc_final: 0.8278 (tp) REVERT: B 125 SER cc_start: 0.8189 (m) cc_final: 0.7762 (p) REVERT: B 238 GLN cc_start: 0.8104 (tm-30) cc_final: 0.7666 (mp10) REVERT: B 254 ILE cc_start: 0.8864 (OUTLIER) cc_final: 0.8376 (tp) REVERT: B 389 TYR cc_start: 0.8742 (t80) cc_final: 0.8455 (t80) REVERT: B 442 LEU cc_start: 0.5274 (OUTLIER) cc_final: 0.4798 (mt) REVERT: C 64 ARG cc_start: 0.8325 (ttp-110) cc_final: 0.7714 (mtp85) REVERT: C 69 LEU cc_start: 0.8266 (OUTLIER) cc_final: 0.7984 (tp) REVERT: C 155 TYR cc_start: 0.9044 (t80) cc_final: 0.8836 (t80) REVERT: C 280 GLU cc_start: 0.8562 (OUTLIER) cc_final: 0.7889 (tp30) REVERT: C 442 LEU cc_start: 0.5601 (OUTLIER) cc_final: 0.5291 (mt) REVERT: C 472 ASN cc_start: 0.7255 (OUTLIER) cc_final: 0.6812 (t0) REVERT: D 69 LEU cc_start: 0.8255 (OUTLIER) cc_final: 0.8011 (tp) REVERT: D 118 MET cc_start: 0.7209 (mmm) cc_final: 0.6728 (mmm) REVERT: D 192 GLU cc_start: 0.8147 (mm-30) cc_final: 0.7885 (mm-30) REVERT: D 225 GLU cc_start: 0.7793 (mm-30) cc_final: 0.7578 (mm-30) REVERT: D 246 LYS cc_start: 0.7457 (tttt) cc_final: 0.7068 (pttm) REVERT: D 442 LEU cc_start: 0.4750 (OUTLIER) cc_final: 0.4302 (mt) REVERT: E 37 TYR cc_start: 0.8584 (m-80) cc_final: 0.8363 (m-80) REVERT: E 64 ARG cc_start: 0.8319 (ttp-110) cc_final: 0.7729 (ttt-90) REVERT: E 84 MET cc_start: 0.8151 (pmm) cc_final: 0.7822 (mtm) REVERT: E 205 LYS cc_start: 0.8520 (mmmt) cc_final: 0.8297 (mmmm) REVERT: E 306 THR cc_start: 0.9205 (OUTLIER) cc_final: 0.8839 (p) REVERT: E 443 GLU cc_start: 0.7710 (tt0) cc_final: 0.7273 (pt0) REVERT: E 465 MET cc_start: 0.6035 (ttp) cc_final: 0.5513 (tmm) REVERT: F 116 ILE cc_start: 0.8315 (tt) cc_final: 0.8088 (tp) REVERT: F 246 LYS cc_start: 0.7100 (tttt) cc_final: 0.6615 (pttm) REVERT: F 394 GLN cc_start: 0.8286 (tt0) cc_final: 0.7984 (tm-30) REVERT: F 442 LEU cc_start: 0.5508 (OUTLIER) cc_final: 0.5024 (mt) REVERT: G 64 ARG cc_start: 0.8200 (ttp-110) cc_final: 0.7432 (ttt-90) REVERT: G 69 LEU cc_start: 0.8089 (OUTLIER) cc_final: 0.7864 (tp) REVERT: G 74 MET cc_start: 0.8369 (OUTLIER) cc_final: 0.7992 (ttm) REVERT: G 173 PHE cc_start: 0.8501 (OUTLIER) cc_final: 0.7850 (m-80) REVERT: G 354 PHE cc_start: 0.7769 (t80) cc_final: 0.7311 (t80) REVERT: G 442 LEU cc_start: 0.5780 (OUTLIER) cc_final: 0.5352 (mt) REVERT: G 443 GLU cc_start: 0.7755 (mt-10) cc_final: 0.7495 (mt-10) REVERT: G 465 MET cc_start: 0.6215 (ttp) cc_final: 0.5871 (tmm) REVERT: H 37 TYR cc_start: 0.8203 (m-80) cc_final: 0.7223 (m-80) REVERT: H 69 LEU cc_start: 0.8353 (OUTLIER) cc_final: 0.8095 (tp) REVERT: H 116 ILE cc_start: 0.8562 (OUTLIER) cc_final: 0.8299 (tp) REVERT: H 125 SER cc_start: 0.8213 (m) cc_final: 0.7755 (p) REVERT: H 238 GLN cc_start: 0.8217 (tm-30) cc_final: 0.7808 (mp10) REVERT: H 246 LYS cc_start: 0.7544 (tttt) cc_final: 0.7114 (pttm) REVERT: H 254 ILE cc_start: 0.8847 (OUTLIER) cc_final: 0.8362 (tp) REVERT: H 382 GLU cc_start: 0.7937 (mm-30) cc_final: 0.7728 (tp30) REVERT: H 389 TYR cc_start: 0.8757 (t80) cc_final: 0.8481 (t80) REVERT: H 442 LEU cc_start: 0.5358 (OUTLIER) cc_final: 0.4904 (mt) REVERT: H 452 LEU cc_start: 0.8490 (tp) cc_final: 0.8274 (tt) REVERT: I 69 LEU cc_start: 0.8264 (OUTLIER) cc_final: 0.7968 (tp) REVERT: I 74 MET cc_start: 0.7882 (OUTLIER) cc_final: 0.7662 (ttm) REVERT: I 84 MET cc_start: 0.8279 (pmm) cc_final: 0.7765 (mtp) REVERT: I 155 TYR cc_start: 0.9118 (t80) cc_final: 0.8751 (t80) REVERT: I 258 ARG cc_start: 0.8350 (ptp90) cc_final: 0.8056 (ptt180) REVERT: I 382 GLU cc_start: 0.7708 (OUTLIER) cc_final: 0.7400 (mm-30) REVERT: I 389 TYR cc_start: 0.8871 (t80) cc_final: 0.8501 (t80) REVERT: I 442 LEU cc_start: 0.5693 (OUTLIER) cc_final: 0.5330 (mt) REVERT: I 465 MET cc_start: 0.5187 (tmm) cc_final: 0.4809 (tmm) REVERT: J 69 LEU cc_start: 0.8227 (OUTLIER) cc_final: 0.7977 (tp) REVERT: J 115 ARG cc_start: 0.7305 (ttt180) cc_final: 0.6983 (ttm110) REVERT: J 118 MET cc_start: 0.7429 (mmm) cc_final: 0.7164 (mmm) REVERT: J 192 GLU cc_start: 0.8175 (mm-30) cc_final: 0.7904 (mm-30) REVERT: J 225 GLU cc_start: 0.7758 (mm-30) cc_final: 0.7493 (mm-30) REVERT: J 246 LYS cc_start: 0.7495 (tttt) cc_final: 0.7161 (pttm) REVERT: J 442 LEU cc_start: 0.4714 (OUTLIER) cc_final: 0.4285 (mt) REVERT: K 37 TYR cc_start: 0.8603 (m-80) cc_final: 0.8379 (m-80) REVERT: K 64 ARG cc_start: 0.8261 (ttp-110) cc_final: 0.7642 (ttt-90) REVERT: K 74 MET cc_start: 0.8143 (mtp) cc_final: 0.7706 (mtp) REVERT: K 157 PRO cc_start: 0.8747 (Cg_endo) cc_final: 0.8508 (Cg_exo) REVERT: K 306 THR cc_start: 0.9202 (OUTLIER) cc_final: 0.8836 (p) REVERT: K 443 GLU cc_start: 0.7705 (tt0) cc_final: 0.7272 (pt0) REVERT: K 465 MET cc_start: 0.6034 (ttp) cc_final: 0.5489 (tmm) REVERT: L 116 ILE cc_start: 0.8334 (tt) cc_final: 0.8109 (tp) REVERT: L 136 GLN cc_start: 0.8009 (mm110) cc_final: 0.7725 (mm-40) REVERT: L 246 LYS cc_start: 0.6974 (tttt) cc_final: 0.6599 (pttm) REVERT: L 291 MET cc_start: 0.9048 (OUTLIER) cc_final: 0.8699 (mpp) REVERT: L 394 GLN cc_start: 0.8338 (tt0) cc_final: 0.8008 (tm-30) REVERT: L 442 LEU cc_start: 0.5527 (OUTLIER) cc_final: 0.5085 (mt) REVERT: M 47 LEU cc_start: 0.7979 (OUTLIER) cc_final: 0.7719 (tt) REVERT: M 113 PHE cc_start: 0.8515 (m-10) cc_final: 0.8135 (m-80) REVERT: M 148 ASN cc_start: 0.7831 (m110) cc_final: 0.7293 (m110) REVERT: M 164 GLU cc_start: 0.8362 (OUTLIER) cc_final: 0.8028 (tt0) REVERT: N 85 LEU cc_start: 0.8931 (OUTLIER) cc_final: 0.8671 (mm) REVERT: N 111 ASP cc_start: 0.8928 (t0) cc_final: 0.8637 (p0) REVERT: N 147 ASN cc_start: 0.8052 (t0) cc_final: 0.7757 (t0) REVERT: N 157 GLU cc_start: 0.7413 (tm-30) cc_final: 0.7206 (tm-30) REVERT: N 172 MET cc_start: 0.7714 (mmm) cc_final: 0.7471 (tpp) REVERT: N 178 TYR cc_start: 0.8451 (t80) cc_final: 0.7975 (t80) REVERT: O 148 ASN cc_start: 0.8202 (m110) cc_final: 0.7876 (m-40) REVERT: P 47 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7732 (tt) REVERT: P 53 GLN cc_start: 0.8335 (tm-30) cc_final: 0.8049 (tm-30) REVERT: P 98 ASN cc_start: 0.7424 (p0) cc_final: 0.7204 (p0) REVERT: P 99 ARG cc_start: 0.8284 (OUTLIER) cc_final: 0.7154 (ptp90) REVERT: P 177 ASP cc_start: 0.8509 (OUTLIER) cc_final: 0.8258 (m-30) REVERT: Q 76 ASN cc_start: 0.8717 (t0) cc_final: 0.8200 (t0) REVERT: R 14 LEU cc_start: 0.8371 (OUTLIER) cc_final: 0.8035 (tt) REVERT: R 53 GLN cc_start: 0.8119 (tm-30) cc_final: 0.7742 (tm-30) REVERT: R 130 MET cc_start: 0.8161 (mmm) cc_final: 0.7611 (mtp) REVERT: R 185 ASP cc_start: 0.8478 (t0) cc_final: 0.7945 (t0) REVERT: S 47 LEU cc_start: 0.7982 (OUTLIER) cc_final: 0.7736 (tt) REVERT: S 113 PHE cc_start: 0.8525 (m-10) cc_final: 0.8147 (m-80) REVERT: S 148 ASN cc_start: 0.7841 (m110) cc_final: 0.7278 (m-40) REVERT: S 164 GLU cc_start: 0.8361 (OUTLIER) cc_final: 0.8043 (tt0) REVERT: T 53 GLN cc_start: 0.8196 (tm-30) cc_final: 0.7798 (tm-30) REVERT: T 85 LEU cc_start: 0.8915 (OUTLIER) cc_final: 0.8695 (mm) REVERT: T 111 ASP cc_start: 0.8940 (t0) cc_final: 0.8665 (p0) REVERT: T 124 LEU cc_start: 0.8671 (OUTLIER) cc_final: 0.8422 (tm) REVERT: T 147 ASN cc_start: 0.8048 (t0) cc_final: 0.7764 (t0) REVERT: T 157 GLU cc_start: 0.7439 (tm-30) cc_final: 0.7186 (tm-30) REVERT: U 47 LEU cc_start: 0.8041 (OUTLIER) cc_final: 0.7837 (tt) REVERT: U 148 ASN cc_start: 0.8111 (m110) cc_final: 0.7752 (m-40) REVERT: U 172 MET cc_start: 0.8164 (mmt) cc_final: 0.7871 (tpp) REVERT: V 53 GLN cc_start: 0.8322 (tm-30) cc_final: 0.7964 (tm-30) REVERT: V 77 LEU cc_start: 0.7901 (tp) cc_final: 0.7684 (tp) REVERT: V 98 ASN cc_start: 0.7444 (p0) cc_final: 0.7203 (p0) REVERT: V 99 ARG cc_start: 0.8251 (OUTLIER) cc_final: 0.7116 (ptp90) REVERT: V 183 MET cc_start: 0.6539 (mtm) cc_final: 0.6293 (mtm) REVERT: V 185 ASP cc_start: 0.8579 (t0) cc_final: 0.8101 (t0) REVERT: W 76 ASN cc_start: 0.8789 (t0) cc_final: 0.8254 (t0) REVERT: W 130 MET cc_start: 0.8171 (mmm) cc_final: 0.7932 (mtp) REVERT: W 177 ASP cc_start: 0.8140 (t0) cc_final: 0.7912 (m-30) REVERT: X 14 LEU cc_start: 0.8317 (OUTLIER) cc_final: 0.7982 (tt) REVERT: X 53 GLN cc_start: 0.8066 (tm-30) cc_final: 0.7377 (tm-30) REVERT: X 56 SER cc_start: 0.8351 (t) cc_final: 0.8140 (p) REVERT: X 130 MET cc_start: 0.7814 (mmm) cc_final: 0.7566 (mtp) REVERT: X 185 ASP cc_start: 0.8383 (t0) cc_final: 0.7927 (t0) REVERT: a 9 LYS cc_start: 0.7773 (ptpp) cc_final: 0.7567 (mttp) REVERT: a 84 SER cc_start: 0.8839 (t) cc_final: 0.8589 (p) REVERT: a 149 ASN cc_start: 0.8272 (p0) cc_final: 0.7966 (p0) REVERT: a 155 ASN cc_start: 0.7158 (m110) cc_final: 0.6806 (m110) REVERT: a 183 SER cc_start: 0.8801 (t) cc_final: 0.8469 (p) REVERT: a 196 LEU cc_start: 0.8535 (tt) cc_final: 0.8209 (tt) REVERT: a 215 VAL cc_start: 0.8882 (t) cc_final: 0.8561 (p) REVERT: a 260 ASN cc_start: 0.7637 (m110) cc_final: 0.7347 (m110) REVERT: a 282 VAL cc_start: 0.8581 (t) cc_final: 0.8335 (p) REVERT: a 303 VAL cc_start: 0.6192 (OUTLIER) cc_final: 0.5978 (m) REVERT: a 334 ASP cc_start: 0.7360 (m-30) cc_final: 0.7002 (m-30) REVERT: a 405 TYR cc_start: 0.7918 (m-80) cc_final: 0.7716 (m-10) REVERT: a 407 VAL cc_start: 0.8532 (t) cc_final: 0.8188 (m) REVERT: a 445 VAL cc_start: 0.8923 (OUTLIER) cc_final: 0.8566 (t) REVERT: a 474 TYR cc_start: 0.7793 (OUTLIER) cc_final: 0.7392 (m-10) REVERT: a 497 PRO cc_start: 0.7840 (Cg_exo) cc_final: 0.7627 (Cg_endo) REVERT: a 548 ASN cc_start: 0.8421 (t0) cc_final: 0.8025 (t0) REVERT: a 583 ILE cc_start: 0.8402 (mp) cc_final: 0.7789 (tp) REVERT: a 594 MET cc_start: 0.7072 (mtp) cc_final: 0.6548 (mtp) REVERT: a 599 ARG cc_start: 0.7607 (tmt90) cc_final: 0.7139 (ttt-90) REVERT: a 600 TYR cc_start: 0.6314 (t80) cc_final: 0.5951 (t80) REVERT: a 712 ASN cc_start: 0.8340 (t0) cc_final: 0.7906 (t0) REVERT: a 764 ASN cc_start: 0.7771 (m110) cc_final: 0.7483 (m110) REVERT: a 771 ASP cc_start: 0.7936 (m-30) cc_final: 0.7492 (t0) REVERT: b 10 ASN cc_start: 0.7629 (p0) cc_final: 0.7317 (p0) REVERT: b 77 TYR cc_start: 0.7917 (m-80) cc_final: 0.7685 (m-80) REVERT: b 78 TYR cc_start: 0.8420 (OUTLIER) cc_final: 0.5850 (t80) REVERT: b 84 SER cc_start: 0.8738 (t) cc_final: 0.8421 (p) REVERT: b 170 ASN cc_start: 0.8545 (m-40) cc_final: 0.8076 (m-40) REVERT: b 215 VAL cc_start: 0.8732 (t) cc_final: 0.8388 (p) REVERT: b 242 GLN cc_start: 0.7765 (pm20) cc_final: 0.7525 (pm20) REVERT: b 250 TYR cc_start: 0.8353 (m-80) cc_final: 0.7918 (m-80) REVERT: b 252 GLN cc_start: 0.7381 (OUTLIER) cc_final: 0.7150 (tt0) REVERT: b 265 TYR cc_start: 0.7351 (t80) cc_final: 0.7142 (t80) REVERT: b 282 VAL cc_start: 0.8217 (t) cc_final: 0.7803 (p) REVERT: b 305 TRP cc_start: 0.8380 (m-10) cc_final: 0.8151 (m-10) REVERT: b 346 SER cc_start: 0.8694 (p) cc_final: 0.8249 (m) REVERT: b 367 ILE cc_start: 0.8323 (mp) cc_final: 0.7970 (mm) REVERT: b 388 ASP cc_start: 0.8331 (m-30) cc_final: 0.7606 (t0) REVERT: b 407 VAL cc_start: 0.8626 (t) cc_final: 0.8348 (m) REVERT: b 452 PHE cc_start: 0.8168 (t80) cc_final: 0.7778 (t80) REVERT: b 548 ASN cc_start: 0.8460 (t0) cc_final: 0.8069 (t0) REVERT: b 594 MET cc_start: 0.7200 (mmm) cc_final: 0.6034 (mmm) REVERT: b 599 ARG cc_start: 0.8000 (ttt-90) cc_final: 0.7465 (ttt-90) REVERT: b 601 THR cc_start: 0.8641 (m) cc_final: 0.8309 (p) REVERT: b 644 GLU cc_start: 0.8455 (mm-30) cc_final: 0.8119 (mm-30) REVERT: b 679 PHE cc_start: 0.6631 (m-80) cc_final: 0.6418 (m-80) REVERT: b 712 ASN cc_start: 0.8364 (t0) cc_final: 0.7896 (t0) REVERT: c 15 ILE cc_start: 0.8214 (mt) cc_final: 0.7846 (tt) REVERT: c 77 TYR cc_start: 0.7961 (m-80) cc_final: 0.7524 (m-80) REVERT: c 84 SER cc_start: 0.8577 (t) cc_final: 0.8334 (p) REVERT: c 149 ASN cc_start: 0.8207 (p0) cc_final: 0.7885 (p0) REVERT: c 160 GLN cc_start: 0.8085 (mm-40) cc_final: 0.7725 (mt0) REVERT: c 170 ASN cc_start: 0.8628 (OUTLIER) cc_final: 0.7909 (m-40) REVERT: c 183 SER cc_start: 0.8720 (t) cc_final: 0.8398 (p) REVERT: c 314 ARG cc_start: 0.8541 (ptm-80) cc_final: 0.7931 (ptm160) REVERT: c 338 ASN cc_start: 0.8776 (t0) cc_final: 0.8483 (t0) REVERT: c 346 SER cc_start: 0.8702 (p) cc_final: 0.8478 (m) REVERT: c 407 VAL cc_start: 0.8391 (t) cc_final: 0.8076 (m) REVERT: c 421 GLN cc_start: 0.8316 (mp10) cc_final: 0.8094 (mp10) REVERT: c 445 VAL cc_start: 0.8891 (OUTLIER) cc_final: 0.8635 (m) REVERT: c 452 PHE cc_start: 0.8069 (t80) cc_final: 0.7747 (t80) REVERT: c 599 ARG cc_start: 0.7408 (ptm-80) cc_final: 0.7045 (ptm-80) REVERT: c 643 PHE cc_start: 0.7984 (m-80) cc_final: 0.7452 (m-80) REVERT: c 666 MET cc_start: 0.7395 (mmt) cc_final: 0.6893 (mmt) REVERT: c 712 ASN cc_start: 0.8358 (t0) cc_final: 0.7993 (t0) REVERT: c 758 VAL cc_start: 0.8282 (t) cc_final: 0.7991 (m) REVERT: c 772 GLU cc_start: 0.8312 (mm-30) cc_final: 0.8097 (tt0) REVERT: d 9 LYS cc_start: 0.7779 (ptpp) cc_final: 0.7570 (mttp) REVERT: d 84 SER cc_start: 0.8818 (t) cc_final: 0.8615 (p) REVERT: d 149 ASN cc_start: 0.8238 (p0) cc_final: 0.7930 (p0) REVERT: d 155 ASN cc_start: 0.7102 (m110) cc_final: 0.6767 (m110) REVERT: d 160 GLN cc_start: 0.8045 (mm-40) cc_final: 0.7514 (mt0) REVERT: d 183 SER cc_start: 0.8745 (t) cc_final: 0.8396 (p) REVERT: d 196 LEU cc_start: 0.8540 (tt) cc_final: 0.8217 (tt) REVERT: d 215 VAL cc_start: 0.8862 (t) cc_final: 0.8544 (p) REVERT: d 282 VAL cc_start: 0.8570 (t) cc_final: 0.8303 (p) REVERT: d 334 ASP cc_start: 0.7380 (m-30) cc_final: 0.6997 (m-30) REVERT: d 335 VAL cc_start: 0.8568 (t) cc_final: 0.8359 (m) REVERT: d 374 TYR cc_start: 0.8355 (m-80) cc_final: 0.8103 (m-80) REVERT: d 382 ILE cc_start: 0.8061 (OUTLIER) cc_final: 0.7540 (tp) REVERT: d 407 VAL cc_start: 0.8541 (t) cc_final: 0.8176 (m) REVERT: d 445 VAL cc_start: 0.8932 (OUTLIER) cc_final: 0.8585 (t) REVERT: d 497 PRO cc_start: 0.7823 (Cg_exo) cc_final: 0.7602 (Cg_endo) REVERT: d 548 ASN cc_start: 0.8416 (t0) cc_final: 0.8026 (t0) REVERT: d 583 ILE cc_start: 0.8385 (mp) cc_final: 0.7776 (tp) REVERT: d 594 MET cc_start: 0.7082 (mtp) cc_final: 0.6589 (mtp) REVERT: d 599 ARG cc_start: 0.7590 (tmt90) cc_final: 0.7124 (ttt-90) REVERT: d 600 TYR cc_start: 0.6344 (t80) cc_final: 0.5972 (t80) REVERT: d 712 ASN cc_start: 0.8314 (t0) cc_final: 0.7886 (t0) REVERT: d 764 ASN cc_start: 0.7722 (m110) cc_final: 0.7456 (m110) REVERT: d 771 ASP cc_start: 0.7845 (m-30) cc_final: 0.7447 (t0) REVERT: e 15 ILE cc_start: 0.8200 (mt) cc_final: 0.7845 (tt) REVERT: e 84 SER cc_start: 0.8548 (t) cc_final: 0.8314 (p) REVERT: e 149 ASN cc_start: 0.8195 (p0) cc_final: 0.7884 (p0) REVERT: e 160 GLN cc_start: 0.8121 (mm-40) cc_final: 0.7758 (mt0) REVERT: e 170 ASN cc_start: 0.8662 (OUTLIER) cc_final: 0.8103 (m-40) REVERT: e 183 SER cc_start: 0.8705 (t) cc_final: 0.8368 (p) REVERT: e 282 VAL cc_start: 0.8548 (t) cc_final: 0.8309 (p) REVERT: e 308 MET cc_start: 0.7995 (mmt) cc_final: 0.7618 (mmp) REVERT: e 314 ARG cc_start: 0.8549 (ptm-80) cc_final: 0.7973 (ptm160) REVERT: e 338 ASN cc_start: 0.8802 (t0) cc_final: 0.8509 (t0) REVERT: e 407 VAL cc_start: 0.8336 (t) cc_final: 0.8095 (m) REVERT: e 421 GLN cc_start: 0.8180 (mp10) cc_final: 0.7829 (mp10) REVERT: e 445 VAL cc_start: 0.8888 (OUTLIER) cc_final: 0.8659 (m) REVERT: e 452 PHE cc_start: 0.8080 (t80) cc_final: 0.7726 (t80) REVERT: e 583 ILE cc_start: 0.8215 (mp) cc_final: 0.7999 (mp) REVERT: e 601 THR cc_start: 0.8696 (m) cc_final: 0.8162 (p) REVERT: e 643 PHE cc_start: 0.7989 (m-80) cc_final: 0.7583 (m-80) REVERT: e 666 MET cc_start: 0.7417 (mmt) cc_final: 0.7031 (mmt) REVERT: e 712 ASN cc_start: 0.8353 (t0) cc_final: 0.7984 (t0) REVERT: e 772 GLU cc_start: 0.8301 (mm-30) cc_final: 0.8089 (tt0) REVERT: f 10 ASN cc_start: 0.7707 (p0) cc_final: 0.7384 (p0) REVERT: f 62 GLN cc_start: 0.7194 (tp40) cc_final: 0.6971 (tp-100) REVERT: f 78 TYR cc_start: 0.8433 (OUTLIER) cc_final: 0.5892 (t80) REVERT: f 84 SER cc_start: 0.8549 (t) cc_final: 0.8304 (p) REVERT: f 160 GLN cc_start: 0.8013 (mm110) cc_final: 0.7505 (mt0) REVERT: f 170 ASN cc_start: 0.8544 (m-40) cc_final: 0.8083 (m-40) REVERT: f 215 VAL cc_start: 0.8730 (t) cc_final: 0.8384 (p) REVERT: f 242 GLN cc_start: 0.7734 (pm20) cc_final: 0.7492 (pm20) REVERT: f 250 TYR cc_start: 0.8328 (m-80) cc_final: 0.7949 (m-80) REVERT: f 308 MET cc_start: 0.8071 (mmm) cc_final: 0.7758 (mmp) REVERT: f 346 SER cc_start: 0.8741 (p) cc_final: 0.8255 (m) REVERT: f 367 ILE cc_start: 0.8227 (mp) cc_final: 0.7884 (mm) REVERT: f 388 ASP cc_start: 0.8311 (m-30) cc_final: 0.7758 (t0) REVERT: f 392 ASP cc_start: 0.7949 (OUTLIER) cc_final: 0.7701 (p0) REVERT: f 407 VAL cc_start: 0.8645 (t) cc_final: 0.8361 (m) REVERT: f 452 PHE cc_start: 0.7819 (t80) cc_final: 0.7577 (t80) REVERT: f 548 ASN cc_start: 0.8471 (t0) cc_final: 0.8049 (t0) REVERT: f 594 MET cc_start: 0.7253 (mmm) cc_final: 0.6234 (mmm) REVERT: f 599 ARG cc_start: 0.8019 (ttt-90) cc_final: 0.7554 (ttt-90) REVERT: f 601 THR cc_start: 0.8541 (m) cc_final: 0.8186 (p) REVERT: f 644 GLU cc_start: 0.8494 (mm-30) cc_final: 0.8171 (mm-30) REVERT: f 712 ASN cc_start: 0.8340 (t0) cc_final: 0.8112 (t0) outliers start: 544 outliers final: 342 residues processed: 2737 average time/residue: 0.8717 time to fit residues: 4263.4059 Evaluate side-chains 2763 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 399 poor density : 2364 time to evaluate : 8.710 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 10 GLU Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 147 LEU Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 173 PHE Chi-restraints excluded: chain A residue 175 ASN Chi-restraints excluded: chain A residue 294 SER Chi-restraints excluded: chain A residue 358 LEU Chi-restraints excluded: chain A residue 439 LEU Chi-restraints excluded: chain A residue 442 LEU Chi-restraints excluded: chain B residue 55 GLN Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 80 MET Chi-restraints excluded: chain B residue 88 ILE Chi-restraints excluded: chain B residue 128 VAL Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 163 LEU Chi-restraints excluded: chain B residue 173 PHE Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 267 SER Chi-restraints excluded: chain B residue 289 MET Chi-restraints excluded: chain B residue 294 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 307 GLN Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 442 LEU Chi-restraints excluded: chain B residue 466 ILE Chi-restraints excluded: chain C residue 69 LEU Chi-restraints excluded: chain C residue 74 MET Chi-restraints excluded: chain C residue 147 LEU Chi-restraints excluded: chain C residue 154 ASN Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 173 PHE Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 280 GLU Chi-restraints excluded: chain C residue 294 SER Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 442 LEU Chi-restraints excluded: chain C residue 472 ASN Chi-restraints excluded: chain D residue 6 THR Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 128 VAL Chi-restraints excluded: chain D residue 147 LEU Chi-restraints excluded: chain D residue 173 PHE Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 305 ILE Chi-restraints excluded: chain D residue 392 LEU Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 470 ILE Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 118 MET Chi-restraints excluded: chain E residue 130 LEU Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 163 LEU Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 294 SER Chi-restraints excluded: chain E residue 300 VAL Chi-restraints excluded: chain E residue 306 THR Chi-restraints excluded: chain E residue 307 GLN Chi-restraints excluded: chain E residue 388 VAL Chi-restraints excluded: chain F residue 55 GLN Chi-restraints excluded: chain F residue 88 ILE Chi-restraints excluded: chain F residue 128 VAL Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain F residue 153 SER Chi-restraints excluded: chain F residue 163 LEU Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 173 PHE Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 320 VAL Chi-restraints excluded: chain F residue 326 ASP Chi-restraints excluded: chain F residue 380 GLU Chi-restraints excluded: chain F residue 442 LEU Chi-restraints excluded: chain G residue 51 SER Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 74 MET Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 163 LEU Chi-restraints excluded: chain G residue 173 PHE Chi-restraints excluded: chain G residue 175 ASN Chi-restraints excluded: chain G residue 292 ILE Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 358 LEU Chi-restraints excluded: chain G residue 392 LEU Chi-restraints excluded: chain G residue 439 LEU Chi-restraints excluded: chain G residue 442 LEU Chi-restraints excluded: chain H residue 55 GLN Chi-restraints excluded: chain H residue 69 LEU Chi-restraints excluded: chain H residue 84 MET Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain H residue 128 VAL Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 163 LEU Chi-restraints excluded: chain H residue 173 PHE Chi-restraints excluded: chain H residue 254 ILE Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 267 SER Chi-restraints excluded: chain H residue 305 ILE Chi-restraints excluded: chain H residue 307 GLN Chi-restraints excluded: chain H residue 326 ASP Chi-restraints excluded: chain H residue 442 LEU Chi-restraints excluded: chain H residue 466 ILE Chi-restraints excluded: chain I residue 51 SER Chi-restraints excluded: chain I residue 69 LEU Chi-restraints excluded: chain I residue 74 MET Chi-restraints excluded: chain I residue 139 VAL Chi-restraints excluded: chain I residue 154 ASN Chi-restraints excluded: chain I residue 162 ARG Chi-restraints excluded: chain I residue 163 LEU Chi-restraints excluded: chain I residue 173 PHE Chi-restraints excluded: chain I residue 267 SER Chi-restraints excluded: chain I residue 292 ILE Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 358 LEU Chi-restraints excluded: chain I residue 382 GLU Chi-restraints excluded: chain I residue 430 LEU Chi-restraints excluded: chain I residue 442 LEU Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 88 ILE Chi-restraints excluded: chain J residue 128 VAL Chi-restraints excluded: chain J residue 139 VAL Chi-restraints excluded: chain J residue 147 LEU Chi-restraints excluded: chain J residue 163 LEU Chi-restraints excluded: chain J residue 173 PHE Chi-restraints excluded: chain J residue 267 SER Chi-restraints excluded: chain J residue 291 MET Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 442 LEU Chi-restraints excluded: chain K residue 51 SER Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 163 LEU Chi-restraints excluded: chain K residue 175 ASN Chi-restraints excluded: chain K residue 219 LEU Chi-restraints excluded: chain K residue 235 MET Chi-restraints excluded: chain K residue 294 SER Chi-restraints excluded: chain K residue 300 VAL Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 307 GLN Chi-restraints excluded: chain K residue 388 VAL Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 163 LEU Chi-restraints excluded: chain L residue 173 PHE Chi-restraints excluded: chain L residue 256 MET Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 267 SER Chi-restraints excluded: chain L residue 291 MET Chi-restraints excluded: chain L residue 294 SER Chi-restraints excluded: chain L residue 305 ILE Chi-restraints excluded: chain L residue 326 ASP Chi-restraints excluded: chain L residue 442 LEU Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 54 ILE Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 164 GLU Chi-restraints excluded: chain N residue 9 GLU Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 29 VAL Chi-restraints excluded: chain N residue 56 SER Chi-restraints excluded: chain N residue 67 ILE Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 85 LEU Chi-restraints excluded: chain N residue 88 MET Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain N residue 121 ILE Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 191 SER Chi-restraints excluded: chain O residue 19 ASP Chi-restraints excluded: chain O residue 54 ILE Chi-restraints excluded: chain O residue 68 THR Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain O residue 118 THR Chi-restraints excluded: chain O residue 184 LEU Chi-restraints excluded: chain P residue 47 LEU Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 79 VAL Chi-restraints excluded: chain P residue 99 ARG Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 124 LEU Chi-restraints excluded: chain P residue 177 ASP Chi-restraints excluded: chain Q residue 14 LEU Chi-restraints excluded: chain Q residue 54 ILE Chi-restraints excluded: chain Q residue 67 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 79 VAL Chi-restraints excluded: chain Q residue 85 LEU Chi-restraints excluded: chain Q residue 88 MET Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 126 ASP Chi-restraints excluded: chain R residue 9 GLU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 170 LEU Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain S residue 164 GLU Chi-restraints excluded: chain S residue 184 LEU Chi-restraints excluded: chain T residue 9 GLU Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 67 ILE Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 82 ASP Chi-restraints excluded: chain T residue 85 LEU Chi-restraints excluded: chain T residue 88 MET Chi-restraints excluded: chain T residue 103 VAL Chi-restraints excluded: chain T residue 124 LEU Chi-restraints excluded: chain T residue 128 ASP Chi-restraints excluded: chain T residue 175 GLU Chi-restraints excluded: chain T residue 190 THR Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain U residue 19 ASP Chi-restraints excluded: chain U residue 47 LEU Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 79 VAL Chi-restraints excluded: chain U residue 85 LEU Chi-restraints excluded: chain U residue 118 THR Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain V residue 79 VAL Chi-restraints excluded: chain V residue 85 LEU Chi-restraints excluded: chain V residue 90 THR Chi-restraints excluded: chain V residue 99 ARG Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 170 LEU Chi-restraints excluded: chain V residue 177 ASP Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 54 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 79 VAL Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain X residue 9 GLU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain X residue 170 LEU Chi-restraints excluded: chain a residue 22 LEU Chi-restraints excluded: chain a residue 78 TYR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 147 ASN Chi-restraints excluded: chain a residue 166 ILE Chi-restraints excluded: chain a residue 188 VAL Chi-restraints excluded: chain a residue 204 MET Chi-restraints excluded: chain a residue 210 ASP Chi-restraints excluded: chain a residue 232 SER Chi-restraints excluded: chain a residue 243 LEU Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 270 VAL Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 303 VAL Chi-restraints excluded: chain a residue 304 LEU Chi-restraints excluded: chain a residue 431 THR Chi-restraints excluded: chain a residue 445 VAL Chi-restraints excluded: chain a residue 474 TYR Chi-restraints excluded: chain a residue 482 VAL Chi-restraints excluded: chain a residue 531 LEU Chi-restraints excluded: chain a residue 616 ILE Chi-restraints excluded: chain a residue 631 ILE Chi-restraints excluded: chain a residue 695 THR Chi-restraints excluded: chain a residue 717 ASP Chi-restraints excluded: chain a residue 730 THR Chi-restraints excluded: chain a residue 788 LEU Chi-restraints excluded: chain b residue 8 ILE Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 SER Chi-restraints excluded: chain b residue 78 TYR Chi-restraints excluded: chain b residue 188 VAL Chi-restraints excluded: chain b residue 231 ASP Chi-restraints excluded: chain b residue 232 SER Chi-restraints excluded: chain b residue 243 LEU Chi-restraints excluded: chain b residue 252 GLN Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain b residue 270 VAL Chi-restraints excluded: chain b residue 295 LEU Chi-restraints excluded: chain b residue 397 THR Chi-restraints excluded: chain b residue 445 VAL Chi-restraints excluded: chain b residue 478 ASP Chi-restraints excluded: chain b residue 557 ILE Chi-restraints excluded: chain b residue 565 LEU Chi-restraints excluded: chain b residue 616 ILE Chi-restraints excluded: chain b residue 632 THR Chi-restraints excluded: chain b residue 687 THR Chi-restraints excluded: chain b residue 695 THR Chi-restraints excluded: chain b residue 730 THR Chi-restraints excluded: chain c residue 8 ILE Chi-restraints excluded: chain c residue 22 LEU Chi-restraints excluded: chain c residue 78 TYR Chi-restraints excluded: chain c residue 133 VAL Chi-restraints excluded: chain c residue 167 VAL Chi-restraints excluded: chain c residue 170 ASN Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain c residue 214 ASN Chi-restraints excluded: chain c residue 232 SER Chi-restraints excluded: chain c residue 243 LEU Chi-restraints excluded: chain c residue 392 ASP Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain c residue 431 THR Chi-restraints excluded: chain c residue 445 VAL Chi-restraints excluded: chain c residue 478 ASP Chi-restraints excluded: chain c residue 482 VAL Chi-restraints excluded: chain c residue 568 GLU Chi-restraints excluded: chain c residue 687 THR Chi-restraints excluded: chain c residue 696 GLU Chi-restraints excluded: chain c residue 721 GLU Chi-restraints excluded: chain c residue 730 THR Chi-restraints excluded: chain d residue 22 LEU Chi-restraints excluded: chain d residue 78 TYR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 147 ASN Chi-restraints excluded: chain d residue 188 VAL Chi-restraints excluded: chain d residue 204 MET Chi-restraints excluded: chain d residue 232 SER Chi-restraints excluded: chain d residue 243 LEU Chi-restraints excluded: chain d residue 252 GLN Chi-restraints excluded: chain d residue 270 VAL Chi-restraints excluded: chain d residue 295 LEU Chi-restraints excluded: chain d residue 382 ILE Chi-restraints excluded: chain d residue 385 LEU Chi-restraints excluded: chain d residue 431 THR Chi-restraints excluded: chain d residue 445 VAL Chi-restraints excluded: chain d residue 482 VAL Chi-restraints excluded: chain d residue 531 LEU Chi-restraints excluded: chain d residue 616 ILE Chi-restraints excluded: chain d residue 631 ILE Chi-restraints excluded: chain d residue 669 ILE Chi-restraints excluded: chain d residue 717 ASP Chi-restraints excluded: chain d residue 730 THR Chi-restraints excluded: chain d residue 788 LEU Chi-restraints excluded: chain e residue 8 ILE Chi-restraints excluded: chain e residue 22 LEU Chi-restraints excluded: chain e residue 78 TYR Chi-restraints excluded: chain e residue 133 VAL Chi-restraints excluded: chain e residue 167 VAL Chi-restraints excluded: chain e residue 170 ASN Chi-restraints excluded: chain e residue 188 VAL Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 232 SER Chi-restraints excluded: chain e residue 292 THR Chi-restraints excluded: chain e residue 294 THR Chi-restraints excluded: chain e residue 392 ASP Chi-restraints excluded: chain e residue 431 THR Chi-restraints excluded: chain e residue 445 VAL Chi-restraints excluded: chain e residue 474 TYR Chi-restraints excluded: chain e residue 478 ASP Chi-restraints excluded: chain e residue 482 VAL Chi-restraints excluded: chain e residue 568 GLU Chi-restraints excluded: chain e residue 687 THR Chi-restraints excluded: chain e residue 695 THR Chi-restraints excluded: chain e residue 721 GLU Chi-restraints excluded: chain e residue 730 THR Chi-restraints excluded: chain e residue 788 LEU Chi-restraints excluded: chain f residue 8 ILE Chi-restraints excluded: chain f residue 22 LEU Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 78 TYR Chi-restraints excluded: chain f residue 231 ASP Chi-restraints excluded: chain f residue 232 SER Chi-restraints excluded: chain f residue 243 LEU Chi-restraints excluded: chain f residue 252 GLN Chi-restraints excluded: chain f residue 267 VAL Chi-restraints excluded: chain f residue 270 VAL Chi-restraints excluded: chain f residue 295 LEU Chi-restraints excluded: chain f residue 392 ASP Chi-restraints excluded: chain f residue 445 VAL Chi-restraints excluded: chain f residue 478 ASP Chi-restraints excluded: chain f residue 482 VAL Chi-restraints excluded: chain f residue 488 ILE Chi-restraints excluded: chain f residue 563 VAL Chi-restraints excluded: chain f residue 565 LEU Chi-restraints excluded: chain f residue 616 ILE Chi-restraints excluded: chain f residue 632 THR Chi-restraints excluded: chain f residue 687 THR Chi-restraints excluded: chain f residue 695 THR Chi-restraints excluded: chain f residue 730 THR Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1272 random chunks: chunk 1186 optimal weight: 0.9990 chunk 138 optimal weight: 0.0670 chunk 701 optimal weight: 6.9990 chunk 898 optimal weight: 5.9990 chunk 696 optimal weight: 0.0570 chunk 1036 optimal weight: 2.9990 chunk 687 optimal weight: 3.9990 chunk 1226 optimal weight: 0.9990 chunk 767 optimal weight: 4.9990 chunk 747 optimal weight: 8.9990 chunk 566 optimal weight: 5.9990 overall best weight: 1.0242 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 472 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** F 175 ASN ** F 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 175 ASN H 281 ASN ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 175 ASN ** I 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 81 GLN ** L 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 281 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 37 ASN ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 37 ASN T 62 ASN ** U 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 145 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** W 148 ASN X 76 ASN ** X 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 438 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 27 GLN ** b 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 190 ASN ** c 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 672 ASN e 190 ASN e 537 GLN ** e 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 27 GLN f 537 GLN ** f 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7664 moved from start: 0.3913 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.109 103050 Z= 0.212 Angle : 0.670 13.898 139794 Z= 0.337 Chirality : 0.045 0.265 15390 Planarity : 0.004 0.067 18420 Dihedral : 5.847 59.807 14202 Min Nonbonded Distance : 2.139 Molprobity Statistics. All-atom Clashscore : 13.80 Ramachandran Plot: Outliers : 0.06 % Allowed : 9.23 % Favored : 90.70 % Rotamer: Outliers : 4.79 % Allowed : 20.51 % Favored : 74.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -1.63 (0.07), residues: 12714 helix: 1.19 (0.09), residues: 3522 sheet: -1.05 (0.10), residues: 2532 loop : -2.47 (0.07), residues: 6660 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.013 0.001 TRP a 650 HIS 0.007 0.001 HIS f 221 PHE 0.030 0.002 PHE b 501 TYR 0.025 0.001 TYR b 526 ARG 0.009 0.000 ARG V 112 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2952 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 525 poor density : 2427 time to evaluate : 8.749 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 64 ARG cc_start: 0.8297 (ttp-110) cc_final: 0.7583 (ttt-90) REVERT: A 69 LEU cc_start: 0.8078 (OUTLIER) cc_final: 0.7872 (tp) REVERT: A 254 ILE cc_start: 0.8965 (OUTLIER) cc_final: 0.8683 (tp) REVERT: A 354 PHE cc_start: 0.7723 (t80) cc_final: 0.7309 (t80) REVERT: A 389 TYR cc_start: 0.8501 (t80) cc_final: 0.7979 (t80) REVERT: A 442 LEU cc_start: 0.5600 (OUTLIER) cc_final: 0.5156 (mt) REVERT: B 37 TYR cc_start: 0.8197 (m-80) cc_final: 0.7290 (m-80) REVERT: B 69 LEU cc_start: 0.8301 (OUTLIER) cc_final: 0.8052 (tp) REVERT: B 116 ILE cc_start: 0.8528 (OUTLIER) cc_final: 0.8273 (tp) REVERT: B 125 SER cc_start: 0.8193 (m) cc_final: 0.7733 (p) REVERT: B 225 GLU cc_start: 0.7501 (mm-30) cc_final: 0.7158 (tp30) REVERT: B 238 GLN cc_start: 0.8049 (tm-30) cc_final: 0.7734 (mp10) REVERT: B 246 LYS cc_start: 0.7595 (tttt) cc_final: 0.7144 (pttm) REVERT: B 247 GLU cc_start: 0.8599 (tt0) cc_final: 0.8368 (mm-30) REVERT: B 254 ILE cc_start: 0.8845 (OUTLIER) cc_final: 0.8360 (tp) REVERT: B 382 GLU cc_start: 0.7954 (mm-30) cc_final: 0.7678 (tp30) REVERT: B 389 TYR cc_start: 0.8734 (t80) cc_final: 0.8511 (t80) REVERT: B 442 LEU cc_start: 0.5285 (OUTLIER) cc_final: 0.4830 (mt) REVERT: C 64 ARG cc_start: 0.8375 (ttp-110) cc_final: 0.7740 (mtp85) REVERT: C 69 LEU cc_start: 0.8264 (OUTLIER) cc_final: 0.7988 (tp) REVERT: C 80 MET cc_start: 0.7603 (mmm) cc_final: 0.7355 (mmm) REVERT: C 280 GLU cc_start: 0.8601 (OUTLIER) cc_final: 0.7909 (tp30) REVERT: C 442 LEU cc_start: 0.5612 (OUTLIER) cc_final: 0.5301 (mt) REVERT: D 69 LEU cc_start: 0.8251 (OUTLIER) cc_final: 0.8008 (tp) REVERT: D 118 MET cc_start: 0.7181 (mmm) cc_final: 0.6728 (mmm) REVERT: D 192 GLU cc_start: 0.8168 (mm-30) cc_final: 0.7890 (mm-30) REVERT: D 225 GLU cc_start: 0.7789 (mm-30) cc_final: 0.7511 (mm-30) REVERT: D 246 LYS cc_start: 0.7517 (tttt) cc_final: 0.7099 (pttm) REVERT: D 442 LEU cc_start: 0.4802 (OUTLIER) cc_final: 0.4348 (mt) REVERT: E 37 TYR cc_start: 0.8608 (m-80) cc_final: 0.8396 (m-80) REVERT: E 64 ARG cc_start: 0.8331 (ttp-110) cc_final: 0.7721 (ttt-90) REVERT: E 84 MET cc_start: 0.8087 (pmm) cc_final: 0.7813 (mtm) REVERT: E 205 LYS cc_start: 0.8433 (mmmt) cc_final: 0.8231 (mmmm) REVERT: E 306 THR cc_start: 0.9178 (OUTLIER) cc_final: 0.8815 (p) REVERT: E 389 TYR cc_start: 0.8677 (t80) cc_final: 0.8142 (t80) REVERT: E 443 GLU cc_start: 0.7708 (tt0) cc_final: 0.7267 (pt0) REVERT: E 465 MET cc_start: 0.5974 (ttp) cc_final: 0.5453 (tmm) REVERT: F 116 ILE cc_start: 0.8283 (tt) cc_final: 0.8048 (tp) REVERT: F 246 LYS cc_start: 0.7066 (tttt) cc_final: 0.6579 (ptpp) REVERT: F 394 GLN cc_start: 0.8309 (tt0) cc_final: 0.8004 (tm-30) REVERT: F 442 LEU cc_start: 0.5555 (OUTLIER) cc_final: 0.5084 (mt) REVERT: G 64 ARG cc_start: 0.8303 (ttp-110) cc_final: 0.7412 (ttt-90) REVERT: G 69 LEU cc_start: 0.8089 (OUTLIER) cc_final: 0.7872 (tp) REVERT: G 354 PHE cc_start: 0.7753 (t80) cc_final: 0.7305 (t80) REVERT: G 442 LEU cc_start: 0.5870 (OUTLIER) cc_final: 0.5456 (mt) REVERT: G 443 GLU cc_start: 0.7753 (mt-10) cc_final: 0.7437 (mt-10) REVERT: G 455 MET cc_start: 0.4817 (tpt) cc_final: 0.4157 (tpp) REVERT: G 465 MET cc_start: 0.6279 (ttp) cc_final: 0.5934 (tmm) REVERT: H 37 TYR cc_start: 0.8226 (m-80) cc_final: 0.7246 (m-80) REVERT: H 116 ILE cc_start: 0.8542 (OUTLIER) cc_final: 0.8282 (tp) REVERT: H 125 SER cc_start: 0.8244 (m) cc_final: 0.7794 (p) REVERT: H 225 GLU cc_start: 0.7552 (mm-30) cc_final: 0.7211 (tp30) REVERT: H 238 GLN cc_start: 0.8181 (tm-30) cc_final: 0.7770 (mp10) REVERT: H 246 LYS cc_start: 0.7596 (tttt) cc_final: 0.7156 (pttm) REVERT: H 254 ILE cc_start: 0.8822 (OUTLIER) cc_final: 0.8341 (tp) REVERT: H 382 GLU cc_start: 0.7963 (mm-30) cc_final: 0.7759 (tp30) REVERT: H 389 TYR cc_start: 0.8768 (t80) cc_final: 0.8536 (t80) REVERT: H 442 LEU cc_start: 0.5272 (OUTLIER) cc_final: 0.4831 (mt) REVERT: H 452 LEU cc_start: 0.8481 (tp) cc_final: 0.8271 (tt) REVERT: I 69 LEU cc_start: 0.8259 (OUTLIER) cc_final: 0.7969 (tp) REVERT: I 74 MET cc_start: 0.7882 (OUTLIER) cc_final: 0.7669 (ttm) REVERT: I 84 MET cc_start: 0.8224 (pmm) cc_final: 0.7831 (mtp) REVERT: I 258 ARG cc_start: 0.8323 (ptp90) cc_final: 0.8024 (ptt180) REVERT: I 382 GLU cc_start: 0.7707 (OUTLIER) cc_final: 0.7402 (mm-30) REVERT: I 389 TYR cc_start: 0.8862 (t80) cc_final: 0.8516 (t80) REVERT: I 442 LEU cc_start: 0.5711 (OUTLIER) cc_final: 0.5389 (mt) REVERT: J 69 LEU cc_start: 0.8194 (OUTLIER) cc_final: 0.7943 (tp) REVERT: J 118 MET cc_start: 0.7452 (mmm) cc_final: 0.7242 (mmm) REVERT: J 192 GLU cc_start: 0.8196 (mm-30) cc_final: 0.7906 (mm-30) REVERT: J 225 GLU cc_start: 0.7886 (mm-30) cc_final: 0.7598 (mm-30) REVERT: J 246 LYS cc_start: 0.7562 (tttt) cc_final: 0.7170 (pttm) REVERT: J 430 LEU cc_start: 0.8676 (tp) cc_final: 0.8468 (tp) REVERT: J 442 LEU cc_start: 0.4762 (OUTLIER) cc_final: 0.4330 (mt) REVERT: K 37 TYR cc_start: 0.8612 (m-80) cc_final: 0.8401 (m-80) REVERT: K 64 ARG cc_start: 0.8273 (ttp-110) cc_final: 0.7636 (ttt-90) REVERT: K 74 MET cc_start: 0.8170 (OUTLIER) cc_final: 0.7675 (mtp) REVERT: K 306 THR cc_start: 0.9190 (OUTLIER) cc_final: 0.8869 (p) REVERT: K 443 GLU cc_start: 0.7702 (tt0) cc_final: 0.7276 (pt0) REVERT: K 465 MET cc_start: 0.5941 (ttp) cc_final: 0.5394 (tmm) REVERT: L 116 ILE cc_start: 0.8262 (tt) cc_final: 0.8028 (tp) REVERT: L 136 GLN cc_start: 0.8088 (mm110) cc_final: 0.7759 (mm-40) REVERT: L 246 LYS cc_start: 0.6943 (tttt) cc_final: 0.6551 (pttm) REVERT: L 291 MET cc_start: 0.9020 (OUTLIER) cc_final: 0.8550 (mpp) REVERT: L 394 GLN cc_start: 0.8370 (tt0) cc_final: 0.8025 (tm-30) REVERT: L 442 LEU cc_start: 0.5596 (OUTLIER) cc_final: 0.5138 (mt) REVERT: M 47 LEU cc_start: 0.7971 (OUTLIER) cc_final: 0.7719 (tt) REVERT: M 113 PHE cc_start: 0.8546 (m-10) cc_final: 0.8190 (m-80) REVERT: M 148 ASN cc_start: 0.7821 (m110) cc_final: 0.7292 (m110) REVERT: M 164 GLU cc_start: 0.8376 (OUTLIER) cc_final: 0.8051 (tt0) REVERT: N 85 LEU cc_start: 0.8894 (OUTLIER) cc_final: 0.8587 (mt) REVERT: N 111 ASP cc_start: 0.8926 (t0) cc_final: 0.8634 (p0) REVERT: N 147 ASN cc_start: 0.8074 (t0) cc_final: 0.7759 (t0) REVERT: N 178 TYR cc_start: 0.8491 (t80) cc_final: 0.7972 (t80) REVERT: O 148 ASN cc_start: 0.8184 (m110) cc_final: 0.7898 (m-40) REVERT: P 53 GLN cc_start: 0.8324 (tm-30) cc_final: 0.8039 (tm-30) REVERT: P 99 ARG cc_start: 0.8287 (OUTLIER) cc_final: 0.7078 (ptp90) REVERT: P 177 ASP cc_start: 0.8357 (OUTLIER) cc_final: 0.8115 (m-30) REVERT: Q 76 ASN cc_start: 0.8720 (t0) cc_final: 0.8186 (t0) REVERT: R 14 LEU cc_start: 0.8387 (OUTLIER) cc_final: 0.8065 (tt) REVERT: R 53 GLN cc_start: 0.8117 (tm-30) cc_final: 0.7523 (tm-30) REVERT: R 56 SER cc_start: 0.8377 (t) cc_final: 0.8160 (p) REVERT: R 185 ASP cc_start: 0.8443 (t0) cc_final: 0.7934 (t0) REVERT: S 47 LEU cc_start: 0.7969 (OUTLIER) cc_final: 0.7727 (tt) REVERT: S 113 PHE cc_start: 0.8570 (m-10) cc_final: 0.8220 (m-80) REVERT: S 148 ASN cc_start: 0.7834 (m110) cc_final: 0.7275 (m-40) REVERT: S 164 GLU cc_start: 0.8361 (tt0) cc_final: 0.8091 (tt0) REVERT: T 53 GLN cc_start: 0.8277 (tm-30) cc_final: 0.7889 (tm-30) REVERT: T 85 LEU cc_start: 0.8880 (OUTLIER) cc_final: 0.8612 (mt) REVERT: T 111 ASP cc_start: 0.8926 (t0) cc_final: 0.8655 (p0) REVERT: T 147 ASN cc_start: 0.8017 (t0) cc_final: 0.7710 (t0) REVERT: U 47 LEU cc_start: 0.8042 (OUTLIER) cc_final: 0.7834 (tt) REVERT: U 148 ASN cc_start: 0.8103 (m110) cc_final: 0.7730 (m-40) REVERT: U 172 MET cc_start: 0.8042 (mmt) cc_final: 0.7800 (tpp) REVERT: V 98 ASN cc_start: 0.7467 (p0) cc_final: 0.7226 (p0) REVERT: V 99 ARG cc_start: 0.8278 (OUTLIER) cc_final: 0.7030 (ptp90) REVERT: V 183 MET cc_start: 0.6540 (mtm) cc_final: 0.6251 (mtm) REVERT: V 185 ASP cc_start: 0.8519 (t0) cc_final: 0.8080 (t0) REVERT: W 76 ASN cc_start: 0.8793 (t0) cc_final: 0.8263 (t0) REVERT: W 130 MET cc_start: 0.8168 (mmm) cc_final: 0.7931 (mtp) REVERT: W 148 ASN cc_start: 0.7954 (m-40) cc_final: 0.7485 (m110) REVERT: W 177 ASP cc_start: 0.8159 (t0) cc_final: 0.7879 (m-30) REVERT: W 185 ASP cc_start: 0.8079 (m-30) cc_final: 0.7852 (m-30) REVERT: X 14 LEU cc_start: 0.8340 (OUTLIER) cc_final: 0.8011 (tt) REVERT: X 53 GLN cc_start: 0.8081 (tm-30) cc_final: 0.7731 (tm-30) REVERT: X 130 MET cc_start: 0.7837 (mmm) cc_final: 0.7591 (mtp) REVERT: X 185 ASP cc_start: 0.8376 (t0) cc_final: 0.7913 (t0) REVERT: a 84 SER cc_start: 0.8838 (t) cc_final: 0.8601 (p) REVERT: a 149 ASN cc_start: 0.8250 (p0) cc_final: 0.7930 (p0) REVERT: a 155 ASN cc_start: 0.7145 (m110) cc_final: 0.6755 (m-40) REVERT: a 183 SER cc_start: 0.8803 (t) cc_final: 0.8477 (p) REVERT: a 196 LEU cc_start: 0.8538 (tt) cc_final: 0.8219 (tt) REVERT: a 215 VAL cc_start: 0.8879 (t) cc_final: 0.8562 (p) REVERT: a 260 ASN cc_start: 0.7648 (m110) cc_final: 0.7363 (m110) REVERT: a 282 VAL cc_start: 0.8583 (t) cc_final: 0.8341 (p) REVERT: a 334 ASP cc_start: 0.7371 (m-30) cc_final: 0.7009 (m-30) REVERT: a 382 ILE cc_start: 0.7900 (pt) cc_final: 0.7554 (tp) REVERT: a 405 TYR cc_start: 0.7962 (m-80) cc_final: 0.7442 (m-10) REVERT: a 407 VAL cc_start: 0.8553 (t) cc_final: 0.8230 (m) REVERT: a 445 VAL cc_start: 0.8925 (OUTLIER) cc_final: 0.8574 (t) REVERT: a 474 TYR cc_start: 0.7911 (OUTLIER) cc_final: 0.7692 (m-10) REVERT: a 548 ASN cc_start: 0.8408 (t0) cc_final: 0.8000 (t0) REVERT: a 583 ILE cc_start: 0.8335 (mp) cc_final: 0.7741 (tp) REVERT: a 599 ARG cc_start: 0.7608 (tmt90) cc_final: 0.7125 (ttt-90) REVERT: a 600 TYR cc_start: 0.6344 (t80) cc_final: 0.6007 (t80) REVERT: a 618 ILE cc_start: 0.8033 (pt) cc_final: 0.7811 (mm) REVERT: a 712 ASN cc_start: 0.8348 (t0) cc_final: 0.7934 (t0) REVERT: a 764 ASN cc_start: 0.7782 (m110) cc_final: 0.7510 (m110) REVERT: a 771 ASP cc_start: 0.7907 (m-30) cc_final: 0.7505 (t0) REVERT: a 787 TYR cc_start: 0.7991 (t80) cc_final: 0.7772 (t80) REVERT: b 10 ASN cc_start: 0.7674 (p0) cc_final: 0.7357 (p0) REVERT: b 84 SER cc_start: 0.8746 (t) cc_final: 0.8449 (p) REVERT: b 160 GLN cc_start: 0.8101 (mm110) cc_final: 0.7483 (mt0) REVERT: b 170 ASN cc_start: 0.8564 (m-40) cc_final: 0.8112 (m-40) REVERT: b 215 VAL cc_start: 0.8722 (t) cc_final: 0.8374 (p) REVERT: b 242 GLN cc_start: 0.7744 (pm20) cc_final: 0.7505 (pm20) REVERT: b 250 TYR cc_start: 0.8344 (m-80) cc_final: 0.7953 (m-80) REVERT: b 252 GLN cc_start: 0.7451 (OUTLIER) cc_final: 0.7246 (tt0) REVERT: b 282 VAL cc_start: 0.8255 (t) cc_final: 0.7845 (p) REVERT: b 305 TRP cc_start: 0.8364 (m-10) cc_final: 0.8153 (m-10) REVERT: b 346 SER cc_start: 0.8694 (p) cc_final: 0.8275 (m) REVERT: b 367 ILE cc_start: 0.8266 (mp) cc_final: 0.7888 (mm) REVERT: b 388 ASP cc_start: 0.8333 (m-30) cc_final: 0.7725 (t0) REVERT: b 407 VAL cc_start: 0.8506 (t) cc_final: 0.8254 (m) REVERT: b 548 ASN cc_start: 0.8459 (t0) cc_final: 0.8001 (t0) REVERT: b 594 MET cc_start: 0.7177 (mmm) cc_final: 0.5955 (mmm) REVERT: b 599 ARG cc_start: 0.7898 (ttt-90) cc_final: 0.7450 (ttt-90) REVERT: b 601 THR cc_start: 0.8478 (m) cc_final: 0.8202 (p) REVERT: b 644 GLU cc_start: 0.8457 (mm-30) cc_final: 0.8128 (mm-30) REVERT: b 679 PHE cc_start: 0.6555 (m-80) cc_final: 0.6348 (m-80) REVERT: b 712 ASN cc_start: 0.8484 (t0) cc_final: 0.7986 (t0) REVERT: c 15 ILE cc_start: 0.8217 (mt) cc_final: 0.7859 (tt) REVERT: c 77 TYR cc_start: 0.7950 (m-80) cc_final: 0.7501 (m-80) REVERT: c 84 SER cc_start: 0.8558 (t) cc_final: 0.8340 (p) REVERT: c 149 ASN cc_start: 0.8181 (p0) cc_final: 0.7859 (p0) REVERT: c 170 ASN cc_start: 0.8645 (OUTLIER) cc_final: 0.8092 (m-40) REVERT: c 183 SER cc_start: 0.8723 (t) cc_final: 0.8405 (p) REVERT: c 314 ARG cc_start: 0.8560 (ptm-80) cc_final: 0.7938 (ptm160) REVERT: c 338 ASN cc_start: 0.8780 (t0) cc_final: 0.8576 (t0) REVERT: c 407 VAL cc_start: 0.8351 (t) cc_final: 0.8096 (m) REVERT: c 445 VAL cc_start: 0.8844 (OUTLIER) cc_final: 0.8582 (m) REVERT: c 452 PHE cc_start: 0.8092 (t80) cc_final: 0.7778 (t80) REVERT: c 599 ARG cc_start: 0.7452 (ptm-80) cc_final: 0.6885 (ptm-80) REVERT: c 643 PHE cc_start: 0.7993 (m-80) cc_final: 0.7510 (m-80) REVERT: c 666 MET cc_start: 0.7397 (mmt) cc_final: 0.6824 (mmt) REVERT: c 712 ASN cc_start: 0.8369 (t0) cc_final: 0.7990 (t0) REVERT: c 758 VAL cc_start: 0.8261 (t) cc_final: 0.7971 (m) REVERT: c 772 GLU cc_start: 0.8313 (mm-30) cc_final: 0.8102 (tt0) REVERT: d 84 SER cc_start: 0.8824 (t) cc_final: 0.8622 (p) REVERT: d 149 ASN cc_start: 0.8217 (p0) cc_final: 0.7886 (p0) REVERT: d 155 ASN cc_start: 0.7127 (m110) cc_final: 0.6746 (m-40) REVERT: d 160 GLN cc_start: 0.8092 (mm-40) cc_final: 0.7511 (mt0) REVERT: d 183 SER cc_start: 0.8751 (t) cc_final: 0.8415 (p) REVERT: d 196 LEU cc_start: 0.8541 (tt) cc_final: 0.8214 (tt) REVERT: d 215 VAL cc_start: 0.8865 (t) cc_final: 0.8550 (p) REVERT: d 282 VAL cc_start: 0.8575 (t) cc_final: 0.8302 (p) REVERT: d 334 ASP cc_start: 0.7377 (m-30) cc_final: 0.7026 (m-30) REVERT: d 335 VAL cc_start: 0.8476 (t) cc_final: 0.8259 (m) REVERT: d 407 VAL cc_start: 0.8586 (t) cc_final: 0.8225 (m) REVERT: d 445 VAL cc_start: 0.8939 (OUTLIER) cc_final: 0.8589 (t) REVERT: d 474 TYR cc_start: 0.7947 (OUTLIER) cc_final: 0.7680 (m-10) REVERT: d 497 PRO cc_start: 0.7793 (Cg_exo) cc_final: 0.7591 (Cg_endo) REVERT: d 548 ASN cc_start: 0.8408 (t0) cc_final: 0.8007 (t0) REVERT: d 583 ILE cc_start: 0.8347 (mp) cc_final: 0.7760 (tp) REVERT: d 599 ARG cc_start: 0.7611 (tmt90) cc_final: 0.7125 (ttt-90) REVERT: d 600 TYR cc_start: 0.6359 (t80) cc_final: 0.6012 (t80) REVERT: d 712 ASN cc_start: 0.8315 (t0) cc_final: 0.7919 (t0) REVERT: d 764 ASN cc_start: 0.7732 (m110) cc_final: 0.7459 (m110) REVERT: d 771 ASP cc_start: 0.7830 (m-30) cc_final: 0.7518 (t0) REVERT: e 84 SER cc_start: 0.8534 (t) cc_final: 0.8320 (p) REVERT: e 149 ASN cc_start: 0.8224 (p0) cc_final: 0.7890 (p0) REVERT: e 160 GLN cc_start: 0.8114 (mm-40) cc_final: 0.7803 (mt0) REVERT: e 170 ASN cc_start: 0.8640 (OUTLIER) cc_final: 0.8089 (m-40) REVERT: e 183 SER cc_start: 0.8697 (t) cc_final: 0.8372 (p) REVERT: e 308 MET cc_start: 0.7959 (mmt) cc_final: 0.7620 (mmp) REVERT: e 314 ARG cc_start: 0.8579 (ptm-80) cc_final: 0.7985 (ptm160) REVERT: e 330 LYS cc_start: 0.7854 (ttmt) cc_final: 0.7030 (ttmm) REVERT: e 338 ASN cc_start: 0.8821 (t0) cc_final: 0.8273 (t0) REVERT: e 407 VAL cc_start: 0.8386 (t) cc_final: 0.8104 (m) REVERT: e 445 VAL cc_start: 0.8882 (OUTLIER) cc_final: 0.8620 (m) REVERT: e 452 PHE cc_start: 0.8073 (t80) cc_final: 0.7784 (t80) REVERT: e 643 PHE cc_start: 0.8010 (m-80) cc_final: 0.7599 (m-80) REVERT: e 666 MET cc_start: 0.7585 (mmt) cc_final: 0.7348 (mtm) REVERT: e 712 ASN cc_start: 0.8371 (t0) cc_final: 0.7986 (t0) REVERT: e 772 GLU cc_start: 0.8322 (mm-30) cc_final: 0.8115 (tt0) REVERT: f 9 LYS cc_start: 0.8099 (ptpt) cc_final: 0.7844 (mtmt) REVERT: f 10 ASN cc_start: 0.7658 (p0) cc_final: 0.7311 (p0) REVERT: f 62 GLN cc_start: 0.7295 (tp40) cc_final: 0.7038 (tp-100) REVERT: f 78 TYR cc_start: 0.8417 (OUTLIER) cc_final: 0.5911 (t80) REVERT: f 170 ASN cc_start: 0.8565 (m-40) cc_final: 0.8094 (m-40) REVERT: f 215 VAL cc_start: 0.8713 (t) cc_final: 0.8364 (p) REVERT: f 250 TYR cc_start: 0.8336 (m-80) cc_final: 0.7976 (m-80) REVERT: f 252 GLN cc_start: 0.7501 (OUTLIER) cc_final: 0.7196 (tt0) REVERT: f 282 VAL cc_start: 0.8225 (t) cc_final: 0.7848 (p) REVERT: f 346 SER cc_start: 0.8725 (p) cc_final: 0.8236 (m) REVERT: f 367 ILE cc_start: 0.8225 (mp) cc_final: 0.7870 (mm) REVERT: f 388 ASP cc_start: 0.8292 (m-30) cc_final: 0.7736 (t0) REVERT: f 407 VAL cc_start: 0.8622 (t) cc_final: 0.8306 (m) REVERT: f 452 PHE cc_start: 0.7843 (t80) cc_final: 0.7600 (t80) REVERT: f 548 ASN cc_start: 0.8466 (t0) cc_final: 0.8030 (t0) REVERT: f 594 MET cc_start: 0.7199 (mmm) cc_final: 0.6022 (mmm) REVERT: f 599 ARG cc_start: 0.7899 (ttt-90) cc_final: 0.7479 (ttt-90) REVERT: f 601 THR cc_start: 0.8496 (m) cc_final: 0.8161 (p) REVERT: f 644 GLU cc_start: 0.8495 (mm-30) cc_final: 0.8175 (mm-30) REVERT: f 712 ASN cc_start: 0.8499 (t0) cc_final: 0.8255 (t0) outliers start: 525 outliers final: 362 residues processed: 2690 average time/residue: 0.8423 time to fit residues: 4027.8893 Evaluate side-chains 2780 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 413 poor density : 2367 time to evaluate : 8.682 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 75 LEU Chi-restraints excluded: chain A residue 147 LEU Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 173 PHE Chi-restraints excluded: chain A residue 175 ASN Chi-restraints excluded: chain A residue 254 ILE Chi-restraints excluded: chain A residue 294 SER Chi-restraints excluded: chain A residue 358 LEU Chi-restraints excluded: chain A residue 442 LEU Chi-restraints excluded: chain B residue 55 GLN Chi-restraints excluded: chain B residue 69 LEU Chi-restraints excluded: chain B residue 80 MET Chi-restraints excluded: chain B residue 88 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 128 VAL Chi-restraints excluded: chain B residue 142 ASN Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 163 LEU Chi-restraints excluded: chain B residue 173 PHE Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 259 LEU Chi-restraints excluded: chain B residue 267 SER Chi-restraints excluded: chain B residue 294 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 307 GLN Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 442 LEU Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain B residue 466 ILE Chi-restraints excluded: chain C residue 69 LEU Chi-restraints excluded: chain C residue 74 MET Chi-restraints excluded: chain C residue 147 LEU Chi-restraints excluded: chain C residue 154 ASN Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 173 PHE Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 280 GLU Chi-restraints excluded: chain C residue 282 LEU Chi-restraints excluded: chain C residue 294 SER Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 442 LEU Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 80 MET Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 128 VAL Chi-restraints excluded: chain D residue 139 VAL Chi-restraints excluded: chain D residue 147 LEU Chi-restraints excluded: chain D residue 173 PHE Chi-restraints excluded: chain D residue 176 VAL Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 267 SER Chi-restraints excluded: chain D residue 292 ILE Chi-restraints excluded: chain D residue 294 SER Chi-restraints excluded: chain D residue 305 ILE Chi-restraints excluded: chain D residue 307 GLN Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 352 LEU Chi-restraints excluded: chain D residue 392 LEU Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 465 MET Chi-restraints excluded: chain D residue 470 ILE Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 118 MET Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 163 LEU Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 294 SER Chi-restraints excluded: chain E residue 300 VAL Chi-restraints excluded: chain E residue 306 THR Chi-restraints excluded: chain E residue 307 GLN Chi-restraints excluded: chain E residue 388 VAL Chi-restraints excluded: chain F residue 55 GLN Chi-restraints excluded: chain F residue 88 ILE Chi-restraints excluded: chain F residue 128 VAL Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain F residue 163 LEU Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 173 PHE Chi-restraints excluded: chain F residue 282 LEU Chi-restraints excluded: chain F residue 320 VAL Chi-restraints excluded: chain F residue 326 ASP Chi-restraints excluded: chain F residue 380 GLU Chi-restraints excluded: chain F residue 442 LEU Chi-restraints excluded: chain G residue 51 SER Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 163 LEU Chi-restraints excluded: chain G residue 175 ASN Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 358 LEU Chi-restraints excluded: chain G residue 392 LEU Chi-restraints excluded: chain G residue 439 LEU Chi-restraints excluded: chain G residue 442 LEU Chi-restraints excluded: chain H residue 84 MET Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain H residue 128 VAL Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 163 LEU Chi-restraints excluded: chain H residue 173 PHE Chi-restraints excluded: chain H residue 176 VAL Chi-restraints excluded: chain H residue 254 ILE Chi-restraints excluded: chain H residue 260 ASP Chi-restraints excluded: chain H residue 267 SER Chi-restraints excluded: chain H residue 289 MET Chi-restraints excluded: chain H residue 294 SER Chi-restraints excluded: chain H residue 305 ILE Chi-restraints excluded: chain H residue 320 VAL Chi-restraints excluded: chain H residue 326 ASP Chi-restraints excluded: chain H residue 442 LEU Chi-restraints excluded: chain H residue 466 ILE Chi-restraints excluded: chain I residue 51 SER Chi-restraints excluded: chain I residue 69 LEU Chi-restraints excluded: chain I residue 74 MET Chi-restraints excluded: chain I residue 139 VAL Chi-restraints excluded: chain I residue 154 ASN Chi-restraints excluded: chain I residue 162 ARG Chi-restraints excluded: chain I residue 163 LEU Chi-restraints excluded: chain I residue 267 SER Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 358 LEU Chi-restraints excluded: chain I residue 382 GLU Chi-restraints excluded: chain I residue 430 LEU Chi-restraints excluded: chain I residue 442 LEU Chi-restraints excluded: chain J residue 6 THR Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 88 ILE Chi-restraints excluded: chain J residue 128 VAL Chi-restraints excluded: chain J residue 139 VAL Chi-restraints excluded: chain J residue 147 LEU Chi-restraints excluded: chain J residue 163 LEU Chi-restraints excluded: chain J residue 173 PHE Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 267 SER Chi-restraints excluded: chain J residue 291 MET Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 320 VAL Chi-restraints excluded: chain J residue 392 LEU Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 442 LEU Chi-restraints excluded: chain K residue 74 MET Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 163 LEU Chi-restraints excluded: chain K residue 235 MET Chi-restraints excluded: chain K residue 294 SER Chi-restraints excluded: chain K residue 300 VAL Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 307 GLN Chi-restraints excluded: chain K residue 320 VAL Chi-restraints excluded: chain K residue 388 VAL Chi-restraints excluded: chain L residue 55 GLN Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 163 LEU Chi-restraints excluded: chain L residue 173 PHE Chi-restraints excluded: chain L residue 256 MET Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 291 MET Chi-restraints excluded: chain L residue 294 SER Chi-restraints excluded: chain L residue 305 ILE Chi-restraints excluded: chain L residue 320 VAL Chi-restraints excluded: chain L residue 392 LEU Chi-restraints excluded: chain L residue 442 LEU Chi-restraints excluded: chain L residue 465 MET Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 54 ILE Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 164 GLU Chi-restraints excluded: chain N residue 9 GLU Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 29 VAL Chi-restraints excluded: chain N residue 67 ILE Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 85 LEU Chi-restraints excluded: chain N residue 88 MET Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain N residue 121 ILE Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 138 ILE Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 183 MET Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 191 SER Chi-restraints excluded: chain O residue 19 ASP Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain O residue 118 THR Chi-restraints excluded: chain O residue 184 LEU Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 99 ARG Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 124 LEU Chi-restraints excluded: chain P residue 177 ASP Chi-restraints excluded: chain Q residue 14 LEU Chi-restraints excluded: chain Q residue 54 ILE Chi-restraints excluded: chain Q residue 67 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 79 VAL Chi-restraints excluded: chain Q residue 85 LEU Chi-restraints excluded: chain Q residue 88 MET Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 126 ASP Chi-restraints excluded: chain R residue 9 GLU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 90 THR Chi-restraints excluded: chain R residue 170 LEU Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 56 SER Chi-restraints excluded: chain T residue 67 ILE Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 85 LEU Chi-restraints excluded: chain T residue 88 MET Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 103 VAL Chi-restraints excluded: chain T residue 128 ASP Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 175 GLU Chi-restraints excluded: chain T residue 190 THR Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain U residue 19 ASP Chi-restraints excluded: chain U residue 47 LEU Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 79 VAL Chi-restraints excluded: chain U residue 85 LEU Chi-restraints excluded: chain U residue 118 THR Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain V residue 14 LEU Chi-restraints excluded: chain V residue 85 LEU Chi-restraints excluded: chain V residue 99 ARG Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 170 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 29 VAL Chi-restraints excluded: chain W residue 54 ILE Chi-restraints excluded: chain W residue 67 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 79 VAL Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 103 VAL Chi-restraints excluded: chain W residue 124 LEU Chi-restraints excluded: chain W residue 133 CYS Chi-restraints excluded: chain W residue 184 LEU Chi-restraints excluded: chain X residue 9 GLU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain X residue 170 LEU Chi-restraints excluded: chain a residue 22 LEU Chi-restraints excluded: chain a residue 78 TYR Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 166 ILE Chi-restraints excluded: chain a residue 188 VAL Chi-restraints excluded: chain a residue 204 MET Chi-restraints excluded: chain a residue 210 ASP Chi-restraints excluded: chain a residue 232 SER Chi-restraints excluded: chain a residue 243 LEU Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 270 VAL Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 431 THR Chi-restraints excluded: chain a residue 445 VAL Chi-restraints excluded: chain a residue 474 TYR Chi-restraints excluded: chain a residue 482 VAL Chi-restraints excluded: chain a residue 531 LEU Chi-restraints excluded: chain a residue 616 ILE Chi-restraints excluded: chain a residue 631 ILE Chi-restraints excluded: chain a residue 695 THR Chi-restraints excluded: chain a residue 717 ASP Chi-restraints excluded: chain a residue 730 THR Chi-restraints excluded: chain a residue 788 LEU Chi-restraints excluded: chain b residue 8 ILE Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 SER Chi-restraints excluded: chain b residue 78 TYR Chi-restraints excluded: chain b residue 147 ASN Chi-restraints excluded: chain b residue 188 VAL Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain b residue 231 ASP Chi-restraints excluded: chain b residue 232 SER Chi-restraints excluded: chain b residue 243 LEU Chi-restraints excluded: chain b residue 252 GLN Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain b residue 295 LEU Chi-restraints excluded: chain b residue 397 THR Chi-restraints excluded: chain b residue 445 VAL Chi-restraints excluded: chain b residue 478 ASP Chi-restraints excluded: chain b residue 482 VAL Chi-restraints excluded: chain b residue 557 ILE Chi-restraints excluded: chain b residue 565 LEU Chi-restraints excluded: chain b residue 616 ILE Chi-restraints excluded: chain b residue 621 ILE Chi-restraints excluded: chain b residue 632 THR Chi-restraints excluded: chain b residue 687 THR Chi-restraints excluded: chain b residue 695 THR Chi-restraints excluded: chain b residue 730 THR Chi-restraints excluded: chain c residue 8 ILE Chi-restraints excluded: chain c residue 22 LEU Chi-restraints excluded: chain c residue 78 TYR Chi-restraints excluded: chain c residue 133 VAL Chi-restraints excluded: chain c residue 167 VAL Chi-restraints excluded: chain c residue 170 ASN Chi-restraints excluded: chain c residue 188 VAL Chi-restraints excluded: chain c residue 214 ASN Chi-restraints excluded: chain c residue 232 SER Chi-restraints excluded: chain c residue 243 LEU Chi-restraints excluded: chain c residue 392 ASP Chi-restraints excluded: chain c residue 431 THR Chi-restraints excluded: chain c residue 445 VAL Chi-restraints excluded: chain c residue 478 ASP Chi-restraints excluded: chain c residue 482 VAL Chi-restraints excluded: chain c residue 488 ILE Chi-restraints excluded: chain c residue 568 GLU Chi-restraints excluded: chain c residue 687 THR Chi-restraints excluded: chain c residue 696 GLU Chi-restraints excluded: chain c residue 721 GLU Chi-restraints excluded: chain c residue 730 THR Chi-restraints excluded: chain d residue 22 LEU Chi-restraints excluded: chain d residue 56 ASP Chi-restraints excluded: chain d residue 78 TYR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 147 ASN Chi-restraints excluded: chain d residue 166 ILE Chi-restraints excluded: chain d residue 188 VAL Chi-restraints excluded: chain d residue 204 MET Chi-restraints excluded: chain d residue 210 ASP Chi-restraints excluded: chain d residue 232 SER Chi-restraints excluded: chain d residue 243 LEU Chi-restraints excluded: chain d residue 252 GLN Chi-restraints excluded: chain d residue 270 VAL Chi-restraints excluded: chain d residue 295 LEU Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 385 LEU Chi-restraints excluded: chain d residue 431 THR Chi-restraints excluded: chain d residue 445 VAL Chi-restraints excluded: chain d residue 474 TYR Chi-restraints excluded: chain d residue 482 VAL Chi-restraints excluded: chain d residue 531 LEU Chi-restraints excluded: chain d residue 616 ILE Chi-restraints excluded: chain d residue 631 ILE Chi-restraints excluded: chain d residue 695 THR Chi-restraints excluded: chain d residue 717 ASP Chi-restraints excluded: chain d residue 730 THR Chi-restraints excluded: chain d residue 788 LEU Chi-restraints excluded: chain e residue 8 ILE Chi-restraints excluded: chain e residue 22 LEU Chi-restraints excluded: chain e residue 78 TYR Chi-restraints excluded: chain e residue 133 VAL Chi-restraints excluded: chain e residue 167 VAL Chi-restraints excluded: chain e residue 170 ASN Chi-restraints excluded: chain e residue 188 VAL Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 232 SER Chi-restraints excluded: chain e residue 243 LEU Chi-restraints excluded: chain e residue 294 THR Chi-restraints excluded: chain e residue 392 ASP Chi-restraints excluded: chain e residue 431 THR Chi-restraints excluded: chain e residue 445 VAL Chi-restraints excluded: chain e residue 478 ASP Chi-restraints excluded: chain e residue 482 VAL Chi-restraints excluded: chain e residue 568 GLU Chi-restraints excluded: chain e residue 676 VAL Chi-restraints excluded: chain e residue 687 THR Chi-restraints excluded: chain e residue 696 GLU Chi-restraints excluded: chain e residue 730 THR Chi-restraints excluded: chain e residue 788 LEU Chi-restraints excluded: chain f residue 8 ILE Chi-restraints excluded: chain f residue 22 LEU Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 78 TYR Chi-restraints excluded: chain f residue 147 ASN Chi-restraints excluded: chain f residue 231 ASP Chi-restraints excluded: chain f residue 232 SER Chi-restraints excluded: chain f residue 243 LEU Chi-restraints excluded: chain f residue 252 GLN Chi-restraints excluded: chain f residue 267 VAL Chi-restraints excluded: chain f residue 295 LEU Chi-restraints excluded: chain f residue 431 THR Chi-restraints excluded: chain f residue 445 VAL Chi-restraints excluded: chain f residue 474 TYR Chi-restraints excluded: chain f residue 478 ASP Chi-restraints excluded: chain f residue 482 VAL Chi-restraints excluded: chain f residue 488 ILE Chi-restraints excluded: chain f residue 563 VAL Chi-restraints excluded: chain f residue 565 LEU Chi-restraints excluded: chain f residue 616 ILE Chi-restraints excluded: chain f residue 621 ILE Chi-restraints excluded: chain f residue 632 THR Chi-restraints excluded: chain f residue 695 THR Chi-restraints excluded: chain f residue 730 THR Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1272 random chunks: chunk 758 optimal weight: 3.9990 chunk 489 optimal weight: 3.9990 chunk 732 optimal weight: 0.9990 chunk 369 optimal weight: 0.9980 chunk 240 optimal weight: 0.0870 chunk 237 optimal weight: 0.7980 chunk 779 optimal weight: 0.9980 chunk 835 optimal weight: 0.0040 chunk 606 optimal weight: 1.9990 chunk 114 optimal weight: 20.0000 chunk 963 optimal weight: 7.9990 overall best weight: 0.5770 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 142 ASN ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 55 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 394 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 175 ASN ** I 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 32 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** J 175 ASN ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 394 GLN L 36 GLN L 142 ASN L 281 ASN ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 42 ASN N 62 ASN ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 42 ASN T 62 ASN ** U 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 76 ASN ** X 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 438 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 190 ASN ** c 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** d 114 ASN ** d 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 190 ASN ** e 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 538 GLN ** f 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7635 moved from start: 0.4114 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.104 103050 Z= 0.181 Angle : 0.666 13.940 139794 Z= 0.334 Chirality : 0.045 0.263 15390 Planarity : 0.004 0.067 18420 Dihedral : 5.772 59.636 14202 Min Nonbonded Distance : 2.134 Molprobity Statistics. All-atom Clashscore : 13.52 Ramachandran Plot: Outliers : 0.07 % Allowed : 8.96 % Favored : 90.97 % Rotamer: Outliers : 4.51 % Allowed : 21.16 % Favored : 74.33 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.51 (0.07), residues: 12714 helix: 1.28 (0.09), residues: 3516 sheet: -0.96 (0.10), residues: 2616 loop : -2.42 (0.07), residues: 6582 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.014 0.001 TRP c 324 HIS 0.006 0.001 HIS f 221 PHE 0.028 0.001 PHE b 501 TYR 0.048 0.001 TYR A 272 ARG 0.007 0.000 ARG G 30 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2931 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 494 poor density : 2437 time to evaluate : 8.931 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 64 ARG cc_start: 0.8290 (ttp-110) cc_final: 0.7565 (ttm-80) REVERT: A 69 LEU cc_start: 0.8077 (OUTLIER) cc_final: 0.7864 (tp) REVERT: A 74 MET cc_start: 0.8306 (mtp) cc_final: 0.8100 (ttm) REVERT: A 254 ILE cc_start: 0.8904 (OUTLIER) cc_final: 0.8622 (tp) REVERT: A 354 PHE cc_start: 0.7735 (t80) cc_final: 0.7371 (t80) REVERT: A 389 TYR cc_start: 0.8499 (t80) cc_final: 0.7969 (t80) REVERT: A 442 LEU cc_start: 0.5339 (OUTLIER) cc_final: 0.4970 (mt) REVERT: B 37 TYR cc_start: 0.8141 (m-80) cc_final: 0.7296 (m-80) REVERT: B 116 ILE cc_start: 0.8512 (OUTLIER) cc_final: 0.8258 (tp) REVERT: B 125 SER cc_start: 0.8188 (m) cc_final: 0.7749 (p) REVERT: B 238 GLN cc_start: 0.8022 (tm-30) cc_final: 0.7752 (mp10) REVERT: B 246 LYS cc_start: 0.7586 (tttt) cc_final: 0.7197 (pttm) REVERT: B 247 GLU cc_start: 0.8590 (tt0) cc_final: 0.8366 (mm-30) REVERT: B 382 GLU cc_start: 0.7906 (mm-30) cc_final: 0.7624 (tp30) REVERT: B 389 TYR cc_start: 0.8688 (t80) cc_final: 0.8460 (t80) REVERT: B 442 LEU cc_start: 0.5289 (OUTLIER) cc_final: 0.4834 (mt) REVERT: C 64 ARG cc_start: 0.8369 (ttp-110) cc_final: 0.7735 (mtp85) REVERT: C 80 MET cc_start: 0.7894 (mmm) cc_final: 0.7643 (mmm) REVERT: C 225 GLU cc_start: 0.7878 (pm20) cc_final: 0.7606 (pm20) REVERT: C 280 GLU cc_start: 0.8586 (OUTLIER) cc_final: 0.7918 (tp30) REVERT: C 442 LEU cc_start: 0.5608 (OUTLIER) cc_final: 0.5309 (mt) REVERT: D 69 LEU cc_start: 0.8225 (OUTLIER) cc_final: 0.7979 (tp) REVERT: D 118 MET cc_start: 0.7173 (mmm) cc_final: 0.6710 (mmm) REVERT: D 192 GLU cc_start: 0.8188 (mm-30) cc_final: 0.7900 (mm-30) REVERT: D 225 GLU cc_start: 0.7803 (mm-30) cc_final: 0.7504 (mm-30) REVERT: D 246 LYS cc_start: 0.7514 (tttt) cc_final: 0.7100 (pttm) REVERT: D 442 LEU cc_start: 0.4757 (OUTLIER) cc_final: 0.4321 (mt) REVERT: E 37 TYR cc_start: 0.8532 (m-80) cc_final: 0.8320 (m-80) REVERT: E 64 ARG cc_start: 0.8295 (ttp-110) cc_final: 0.7702 (ttt-90) REVERT: E 465 MET cc_start: 0.5910 (ttp) cc_final: 0.5403 (tmm) REVERT: F 37 TYR cc_start: 0.8557 (m-80) cc_final: 0.7943 (m-80) REVERT: F 246 LYS cc_start: 0.7040 (tttt) cc_final: 0.6554 (ptpp) REVERT: F 394 GLN cc_start: 0.8294 (tt0) cc_final: 0.8020 (tm-30) REVERT: F 442 LEU cc_start: 0.5540 (OUTLIER) cc_final: 0.5081 (mt) REVERT: G 64 ARG cc_start: 0.8284 (ttp-110) cc_final: 0.7365 (ttt-90) REVERT: G 69 LEU cc_start: 0.8076 (OUTLIER) cc_final: 0.7848 (tp) REVERT: G 354 PHE cc_start: 0.7722 (t80) cc_final: 0.7298 (t80) REVERT: G 442 LEU cc_start: 0.5805 (OUTLIER) cc_final: 0.5374 (mt) REVERT: G 443 GLU cc_start: 0.7778 (mt-10) cc_final: 0.7433 (mt-10) REVERT: G 455 MET cc_start: 0.4793 (tpt) cc_final: 0.4146 (tpp) REVERT: G 465 MET cc_start: 0.6189 (ttp) cc_final: 0.5863 (tmm) REVERT: H 37 TYR cc_start: 0.8135 (m-80) cc_final: 0.7297 (m-80) REVERT: H 116 ILE cc_start: 0.8498 (OUTLIER) cc_final: 0.8235 (tp) REVERT: H 125 SER cc_start: 0.8229 (m) cc_final: 0.7783 (p) REVERT: H 238 GLN cc_start: 0.8206 (tm-30) cc_final: 0.7798 (mp10) REVERT: H 246 LYS cc_start: 0.7581 (tttt) cc_final: 0.7180 (pttm) REVERT: H 247 GLU cc_start: 0.8595 (tt0) cc_final: 0.8363 (mm-30) REVERT: H 389 TYR cc_start: 0.8748 (t80) cc_final: 0.8531 (t80) REVERT: H 442 LEU cc_start: 0.5245 (OUTLIER) cc_final: 0.4802 (mt) REVERT: I 69 LEU cc_start: 0.8245 (OUTLIER) cc_final: 0.7967 (tp) REVERT: I 84 MET cc_start: 0.8150 (pmm) cc_final: 0.7822 (mtp) REVERT: I 254 ILE cc_start: 0.8930 (OUTLIER) cc_final: 0.8650 (tp) REVERT: I 258 ARG cc_start: 0.8164 (ptp90) cc_final: 0.7835 (ptt180) REVERT: I 389 TYR cc_start: 0.8851 (t80) cc_final: 0.8441 (t80) REVERT: I 442 LEU cc_start: 0.5712 (OUTLIER) cc_final: 0.5378 (mt) REVERT: I 472 ASN cc_start: 0.7360 (t0) cc_final: 0.7117 (t0) REVERT: J 69 LEU cc_start: 0.8169 (OUTLIER) cc_final: 0.7929 (tp) REVERT: J 192 GLU cc_start: 0.8211 (mm-30) cc_final: 0.7900 (mm-30) REVERT: J 225 GLU cc_start: 0.7911 (mm-30) cc_final: 0.7595 (mm-30) REVERT: J 246 LYS cc_start: 0.7555 (tttt) cc_final: 0.7177 (pttm) REVERT: J 442 LEU cc_start: 0.4726 (OUTLIER) cc_final: 0.4316 (mt) REVERT: K 37 TYR cc_start: 0.8533 (m-80) cc_final: 0.8317 (m-80) REVERT: K 64 ARG cc_start: 0.8229 (ttp-110) cc_final: 0.7608 (ttt-90) REVERT: K 74 MET cc_start: 0.8142 (OUTLIER) cc_final: 0.7632 (mtp) REVERT: K 157 PRO cc_start: 0.8787 (Cg_endo) cc_final: 0.8543 (Cg_exo) REVERT: K 443 GLU cc_start: 0.7703 (tt0) cc_final: 0.7493 (mt-10) REVERT: K 465 MET cc_start: 0.5872 (ttp) cc_final: 0.5340 (tmm) REVERT: L 136 GLN cc_start: 0.8059 (mm110) cc_final: 0.7744 (mm-40) REVERT: L 246 LYS cc_start: 0.6999 (tttt) cc_final: 0.6565 (pttm) REVERT: L 291 MET cc_start: 0.9036 (OUTLIER) cc_final: 0.8601 (mpp) REVERT: L 394 GLN cc_start: 0.8373 (tt0) cc_final: 0.8038 (tm-30) REVERT: L 442 LEU cc_start: 0.5575 (OUTLIER) cc_final: 0.5096 (mt) REVERT: M 47 LEU cc_start: 0.7944 (OUTLIER) cc_final: 0.7674 (tt) REVERT: M 113 PHE cc_start: 0.8567 (m-10) cc_final: 0.8194 (m-80) REVERT: M 148 ASN cc_start: 0.7762 (m110) cc_final: 0.7219 (m-40) REVERT: M 164 GLU cc_start: 0.8349 (OUTLIER) cc_final: 0.7985 (tt0) REVERT: N 85 LEU cc_start: 0.8836 (OUTLIER) cc_final: 0.8566 (mt) REVERT: N 106 ARG cc_start: 0.7896 (ptt90) cc_final: 0.7648 (ptt90) REVERT: N 111 ASP cc_start: 0.8908 (t0) cc_final: 0.8608 (p0) REVERT: N 147 ASN cc_start: 0.8122 (t0) cc_final: 0.7775 (t0) REVERT: O 148 ASN cc_start: 0.8192 (m110) cc_final: 0.7739 (m-40) REVERT: P 53 GLN cc_start: 0.8324 (tm-30) cc_final: 0.8061 (tm-30) REVERT: P 99 ARG cc_start: 0.8260 (OUTLIER) cc_final: 0.7070 (ptp90) REVERT: P 164 GLU cc_start: 0.8076 (tt0) cc_final: 0.7830 (tt0) REVERT: P 183 MET cc_start: 0.6431 (mtm) cc_final: 0.6162 (mtm) REVERT: Q 76 ASN cc_start: 0.8739 (t0) cc_final: 0.8244 (t0) REVERT: R 14 LEU cc_start: 0.8384 (OUTLIER) cc_final: 0.8053 (tt) REVERT: R 53 GLN cc_start: 0.8108 (tm-30) cc_final: 0.7721 (tm-30) REVERT: R 130 MET cc_start: 0.8141 (mmm) cc_final: 0.7641 (mtp) REVERT: R 185 ASP cc_start: 0.8379 (t0) cc_final: 0.7886 (t0) REVERT: S 47 LEU cc_start: 0.7986 (OUTLIER) cc_final: 0.7721 (tt) REVERT: S 113 PHE cc_start: 0.8590 (m-10) cc_final: 0.8219 (m-80) REVERT: S 148 ASN cc_start: 0.7776 (m110) cc_final: 0.7233 (m-40) REVERT: S 164 GLU cc_start: 0.8349 (OUTLIER) cc_final: 0.8029 (tt0) REVERT: S 177 ASP cc_start: 0.7936 (m-30) cc_final: 0.7714 (m-30) REVERT: T 53 GLN cc_start: 0.8207 (tm-30) cc_final: 0.7811 (tm-30) REVERT: T 85 LEU cc_start: 0.8884 (OUTLIER) cc_final: 0.8607 (mt) REVERT: T 88 MET cc_start: 0.8438 (OUTLIER) cc_final: 0.8069 (mtp) REVERT: T 99 ARG cc_start: 0.8020 (OUTLIER) cc_final: 0.7757 (ptt180) REVERT: T 111 ASP cc_start: 0.8909 (t0) cc_final: 0.8613 (p0) REVERT: T 147 ASN cc_start: 0.8069 (t0) cc_final: 0.7714 (t0) REVERT: U 53 GLN cc_start: 0.8294 (tm-30) cc_final: 0.7997 (tm-30) REVERT: U 148 ASN cc_start: 0.8090 (m110) cc_final: 0.7714 (m-40) REVERT: V 53 GLN cc_start: 0.8320 (tm-30) cc_final: 0.7986 (tm-30) REVERT: V 98 ASN cc_start: 0.7459 (p0) cc_final: 0.7188 (p0) REVERT: V 99 ARG cc_start: 0.8258 (OUTLIER) cc_final: 0.7144 (ptp90) REVERT: V 183 MET cc_start: 0.6516 (mtm) cc_final: 0.6197 (mtm) REVERT: V 185 ASP cc_start: 0.8559 (t0) cc_final: 0.8107 (t0) REVERT: W 76 ASN cc_start: 0.8775 (t0) cc_final: 0.8333 (t0) REVERT: W 130 MET cc_start: 0.8047 (mmm) cc_final: 0.7834 (mtp) REVERT: X 14 LEU cc_start: 0.8321 (OUTLIER) cc_final: 0.7981 (tt) REVERT: X 53 GLN cc_start: 0.8089 (tm-30) cc_final: 0.7428 (tm-30) REVERT: X 89 SER cc_start: 0.8227 (p) cc_final: 0.8020 (m) REVERT: a 149 ASN cc_start: 0.8174 (p0) cc_final: 0.7845 (p0) REVERT: a 155 ASN cc_start: 0.7070 (m110) cc_final: 0.6761 (m-40) REVERT: a 183 SER cc_start: 0.8797 (t) cc_final: 0.8475 (p) REVERT: a 196 LEU cc_start: 0.8504 (tt) cc_final: 0.8192 (tt) REVERT: a 215 VAL cc_start: 0.8861 (t) cc_final: 0.8527 (p) REVERT: a 260 ASN cc_start: 0.7707 (m110) cc_final: 0.7348 (m110) REVERT: a 282 VAL cc_start: 0.8569 (t) cc_final: 0.8342 (p) REVERT: a 334 ASP cc_start: 0.7370 (m-30) cc_final: 0.7068 (m-30) REVERT: a 405 TYR cc_start: 0.7684 (m-80) cc_final: 0.7483 (m-10) REVERT: a 407 VAL cc_start: 0.8517 (t) cc_final: 0.8186 (m) REVERT: a 445 VAL cc_start: 0.8905 (OUTLIER) cc_final: 0.8552 (t) REVERT: a 548 ASN cc_start: 0.8402 (t0) cc_final: 0.7964 (t0) REVERT: a 583 ILE cc_start: 0.8267 (mp) cc_final: 0.7667 (tp) REVERT: a 594 MET cc_start: 0.7126 (mtp) cc_final: 0.6555 (mmm) REVERT: a 599 ARG cc_start: 0.7603 (tmt90) cc_final: 0.7137 (ttt-90) REVERT: a 600 TYR cc_start: 0.6298 (t80) cc_final: 0.5926 (t80) REVERT: a 712 ASN cc_start: 0.8327 (t0) cc_final: 0.7931 (t0) REVERT: a 764 ASN cc_start: 0.7723 (m110) cc_final: 0.7450 (m110) REVERT: a 771 ASP cc_start: 0.7829 (m-30) cc_final: 0.7514 (t0) REVERT: b 10 ASN cc_start: 0.7698 (p0) cc_final: 0.7390 (p0) REVERT: b 77 TYR cc_start: 0.7763 (m-80) cc_final: 0.7522 (m-10) REVERT: b 78 TYR cc_start: 0.8353 (OUTLIER) cc_final: 0.5887 (t80) REVERT: b 84 SER cc_start: 0.8690 (t) cc_final: 0.8451 (p) REVERT: b 160 GLN cc_start: 0.8105 (mm110) cc_final: 0.7492 (mt0) REVERT: b 170 ASN cc_start: 0.8565 (m-40) cc_final: 0.8148 (m-40) REVERT: b 215 VAL cc_start: 0.8683 (t) cc_final: 0.8325 (p) REVERT: b 242 GLN cc_start: 0.7822 (pm20) cc_final: 0.7572 (pm20) REVERT: b 250 TYR cc_start: 0.8316 (m-80) cc_final: 0.7923 (m-80) REVERT: b 282 VAL cc_start: 0.8224 (t) cc_final: 0.7814 (p) REVERT: b 346 SER cc_start: 0.8631 (p) cc_final: 0.8206 (m) REVERT: b 367 ILE cc_start: 0.8243 (mp) cc_final: 0.7872 (mm) REVERT: b 388 ASP cc_start: 0.8321 (m-30) cc_final: 0.7731 (t0) REVERT: b 407 VAL cc_start: 0.8521 (t) cc_final: 0.8253 (m) REVERT: b 548 ASN cc_start: 0.8443 (t0) cc_final: 0.7953 (t0) REVERT: b 594 MET cc_start: 0.7132 (mmm) cc_final: 0.6233 (mmm) REVERT: b 599 ARG cc_start: 0.7894 (ttt-90) cc_final: 0.7421 (ttt-90) REVERT: b 600 TYR cc_start: 0.6659 (t80) cc_final: 0.6259 (t80) REVERT: b 601 THR cc_start: 0.8492 (m) cc_final: 0.7913 (p) REVERT: b 644 GLU cc_start: 0.8456 (mm-30) cc_final: 0.8153 (mm-30) REVERT: b 679 PHE cc_start: 0.6584 (m-80) cc_final: 0.6378 (m-80) REVERT: b 712 ASN cc_start: 0.8492 (t0) cc_final: 0.8069 (t0) REVERT: c 15 ILE cc_start: 0.8200 (mt) cc_final: 0.7797 (tt) REVERT: c 77 TYR cc_start: 0.7873 (m-80) cc_final: 0.7428 (m-80) REVERT: c 84 SER cc_start: 0.8453 (t) cc_final: 0.8241 (p) REVERT: c 149 ASN cc_start: 0.8137 (p0) cc_final: 0.7804 (p0) REVERT: c 170 ASN cc_start: 0.8605 (OUTLIER) cc_final: 0.8060 (m-40) REVERT: c 183 SER cc_start: 0.8723 (t) cc_final: 0.8410 (p) REVERT: c 285 ASP cc_start: 0.6252 (m-30) cc_final: 0.6010 (m-30) REVERT: c 314 ARG cc_start: 0.8561 (ptm-80) cc_final: 0.7913 (ptm160) REVERT: c 338 ASN cc_start: 0.8782 (t0) cc_final: 0.8572 (t0) REVERT: c 407 VAL cc_start: 0.8391 (t) cc_final: 0.8108 (m) REVERT: c 445 VAL cc_start: 0.8789 (OUTLIER) cc_final: 0.8496 (m) REVERT: c 452 PHE cc_start: 0.8046 (t80) cc_final: 0.7696 (t80) REVERT: c 599 ARG cc_start: 0.7491 (ptm-80) cc_final: 0.6866 (ptm-80) REVERT: c 600 TYR cc_start: 0.5828 (t80) cc_final: 0.5513 (t80) REVERT: c 643 PHE cc_start: 0.7975 (m-80) cc_final: 0.7487 (m-80) REVERT: c 654 PRO cc_start: 0.9195 (Cg_endo) cc_final: 0.8990 (Cg_exo) REVERT: c 666 MET cc_start: 0.7400 (mmt) cc_final: 0.6735 (mmt) REVERT: c 712 ASN cc_start: 0.8354 (t0) cc_final: 0.7975 (t0) REVERT: c 758 VAL cc_start: 0.8200 (t) cc_final: 0.7906 (m) REVERT: c 772 GLU cc_start: 0.8321 (mm-30) cc_final: 0.8120 (tt0) REVERT: d 149 ASN cc_start: 0.8158 (p0) cc_final: 0.7829 (p0) REVERT: d 155 ASN cc_start: 0.7090 (m110) cc_final: 0.6747 (m-40) REVERT: d 183 SER cc_start: 0.8744 (t) cc_final: 0.8413 (p) REVERT: d 196 LEU cc_start: 0.8521 (tt) cc_final: 0.8203 (tt) REVERT: d 215 VAL cc_start: 0.8841 (t) cc_final: 0.8510 (p) REVERT: d 260 ASN cc_start: 0.7763 (m110) cc_final: 0.7361 (m110) REVERT: d 282 VAL cc_start: 0.8551 (t) cc_final: 0.8314 (p) REVERT: d 334 ASP cc_start: 0.7354 (m-30) cc_final: 0.6995 (m-30) REVERT: d 335 VAL cc_start: 0.8436 (t) cc_final: 0.8215 (m) REVERT: d 382 ILE cc_start: 0.8018 (pt) cc_final: 0.7648 (tp) REVERT: d 407 VAL cc_start: 0.8495 (t) cc_final: 0.8171 (m) REVERT: d 445 VAL cc_start: 0.8903 (OUTLIER) cc_final: 0.8573 (t) REVERT: d 474 TYR cc_start: 0.7880 (OUTLIER) cc_final: 0.7522 (m-10) REVERT: d 548 ASN cc_start: 0.8392 (t0) cc_final: 0.7987 (t0) REVERT: d 583 ILE cc_start: 0.8231 (mp) cc_final: 0.7620 (tp) REVERT: d 599 ARG cc_start: 0.7595 (tmt90) cc_final: 0.7116 (ttt-90) REVERT: d 600 TYR cc_start: 0.6337 (t80) cc_final: 0.5956 (t80) REVERT: d 679 PHE cc_start: 0.6007 (m-80) cc_final: 0.5743 (m-80) REVERT: d 712 ASN cc_start: 0.8341 (t0) cc_final: 0.7932 (t0) REVERT: d 764 ASN cc_start: 0.7661 (m110) cc_final: 0.7395 (m110) REVERT: d 771 ASP cc_start: 0.7747 (m-30) cc_final: 0.7451 (t0) REVERT: e 84 SER cc_start: 0.8438 (t) cc_final: 0.8230 (p) REVERT: e 149 ASN cc_start: 0.8179 (p0) cc_final: 0.7829 (p0) REVERT: e 170 ASN cc_start: 0.8637 (OUTLIER) cc_final: 0.8078 (m-40) REVERT: e 183 SER cc_start: 0.8667 (t) cc_final: 0.8338 (p) REVERT: e 308 MET cc_start: 0.7880 (mmt) cc_final: 0.7560 (mmp) REVERT: e 314 ARG cc_start: 0.8559 (ptm-80) cc_final: 0.7972 (ptm160) REVERT: e 330 LYS cc_start: 0.7825 (ttmt) cc_final: 0.7409 (ttmm) REVERT: e 361 LEU cc_start: 0.7941 (mt) cc_final: 0.7737 (mp) REVERT: e 407 VAL cc_start: 0.8346 (t) cc_final: 0.8056 (m) REVERT: e 421 GLN cc_start: 0.8185 (mp10) cc_final: 0.7900 (mp10) REVERT: e 445 VAL cc_start: 0.8873 (OUTLIER) cc_final: 0.8652 (m) REVERT: e 452 PHE cc_start: 0.8047 (t80) cc_final: 0.7690 (t80) REVERT: e 583 ILE cc_start: 0.8296 (mp) cc_final: 0.7777 (tp) REVERT: e 643 PHE cc_start: 0.8009 (m-80) cc_final: 0.7582 (m-80) REVERT: e 712 ASN cc_start: 0.8352 (t0) cc_final: 0.7965 (t0) REVERT: e 787 TYR cc_start: 0.7572 (t80) cc_final: 0.7366 (t80) REVERT: f 10 ASN cc_start: 0.7698 (p0) cc_final: 0.7356 (p0) REVERT: f 62 GLN cc_start: 0.7272 (tp40) cc_final: 0.7010 (tp-100) REVERT: f 78 TYR cc_start: 0.8373 (OUTLIER) cc_final: 0.5921 (t80) REVERT: f 160 GLN cc_start: 0.8150 (mm110) cc_final: 0.7567 (mm-40) REVERT: f 170 ASN cc_start: 0.8556 (m-40) cc_final: 0.8143 (m-40) REVERT: f 215 VAL cc_start: 0.8659 (t) cc_final: 0.8300 (p) REVERT: f 250 TYR cc_start: 0.8292 (m-80) cc_final: 0.7919 (m-80) REVERT: f 252 GLN cc_start: 0.7491 (OUTLIER) cc_final: 0.7205 (tt0) REVERT: f 282 VAL cc_start: 0.8253 (t) cc_final: 0.7820 (p) REVERT: f 346 SER cc_start: 0.8664 (p) cc_final: 0.8161 (m) REVERT: f 367 ILE cc_start: 0.8234 (mp) cc_final: 0.7863 (mm) REVERT: f 388 ASP cc_start: 0.8279 (m-30) cc_final: 0.7722 (t0) REVERT: f 407 VAL cc_start: 0.8491 (t) cc_final: 0.8234 (m) REVERT: f 452 PHE cc_start: 0.7807 (t80) cc_final: 0.7573 (t80) REVERT: f 548 ASN cc_start: 0.8437 (t0) cc_final: 0.7944 (t0) REVERT: f 594 MET cc_start: 0.7117 (mmm) cc_final: 0.5918 (mmm) REVERT: f 599 ARG cc_start: 0.7909 (ttt-90) cc_final: 0.7441 (ttt-90) REVERT: f 600 TYR cc_start: 0.6732 (t80) cc_final: 0.6351 (t80) REVERT: f 601 THR cc_start: 0.8454 (m) cc_final: 0.7839 (p) REVERT: f 644 GLU cc_start: 0.8490 (mm-30) cc_final: 0.8165 (mm-30) REVERT: f 712 ASN cc_start: 0.8445 (t0) cc_final: 0.8214 (t0) outliers start: 494 outliers final: 335 residues processed: 2682 average time/residue: 0.8453 time to fit residues: 4028.6360 Evaluate side-chains 2731 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 379 poor density : 2352 time to evaluate : 8.821 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 84 MET Chi-restraints excluded: chain A residue 147 LEU Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 175 ASN Chi-restraints excluded: chain A residue 254 ILE Chi-restraints excluded: chain A residue 294 SER Chi-restraints excluded: chain A residue 358 LEU Chi-restraints excluded: chain A residue 374 ILE Chi-restraints excluded: chain A residue 439 LEU Chi-restraints excluded: chain A residue 442 LEU Chi-restraints excluded: chain B residue 55 GLN Chi-restraints excluded: chain B residue 80 MET Chi-restraints excluded: chain B residue 84 MET Chi-restraints excluded: chain B residue 88 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 128 VAL Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 163 LEU Chi-restraints excluded: chain B residue 173 PHE Chi-restraints excluded: chain B residue 176 VAL Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 267 SER Chi-restraints excluded: chain B residue 289 MET Chi-restraints excluded: chain B residue 294 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 442 LEU Chi-restraints excluded: chain C residue 69 LEU Chi-restraints excluded: chain C residue 74 MET Chi-restraints excluded: chain C residue 147 LEU Chi-restraints excluded: chain C residue 154 ASN Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 173 PHE Chi-restraints excluded: chain C residue 217 ILE Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 280 GLU Chi-restraints excluded: chain C residue 282 LEU Chi-restraints excluded: chain C residue 294 SER Chi-restraints excluded: chain C residue 354 PHE Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 442 LEU Chi-restraints excluded: chain D residue 55 GLN Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 80 MET Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 128 VAL Chi-restraints excluded: chain D residue 139 VAL Chi-restraints excluded: chain D residue 147 LEU Chi-restraints excluded: chain D residue 173 PHE Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 267 SER Chi-restraints excluded: chain D residue 305 ILE Chi-restraints excluded: chain D residue 307 GLN Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 392 LEU Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 465 MET Chi-restraints excluded: chain D residue 470 ILE Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 118 MET Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 163 LEU Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 294 SER Chi-restraints excluded: chain E residue 300 VAL Chi-restraints excluded: chain E residue 307 GLN Chi-restraints excluded: chain E residue 388 VAL Chi-restraints excluded: chain F residue 128 VAL Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain F residue 163 LEU Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 173 PHE Chi-restraints excluded: chain F residue 320 VAL Chi-restraints excluded: chain F residue 326 ASP Chi-restraints excluded: chain F residue 380 GLU Chi-restraints excluded: chain F residue 442 LEU Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 163 LEU Chi-restraints excluded: chain G residue 175 ASN Chi-restraints excluded: chain G residue 235 MET Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 358 LEU Chi-restraints excluded: chain G residue 439 LEU Chi-restraints excluded: chain G residue 442 LEU Chi-restraints excluded: chain H residue 55 GLN Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain H residue 128 VAL Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 163 LEU Chi-restraints excluded: chain H residue 173 PHE Chi-restraints excluded: chain H residue 254 ILE Chi-restraints excluded: chain H residue 267 SER Chi-restraints excluded: chain H residue 289 MET Chi-restraints excluded: chain H residue 294 SER Chi-restraints excluded: chain H residue 305 ILE Chi-restraints excluded: chain H residue 320 VAL Chi-restraints excluded: chain H residue 442 LEU Chi-restraints excluded: chain H residue 466 ILE Chi-restraints excluded: chain I residue 69 LEU Chi-restraints excluded: chain I residue 139 VAL Chi-restraints excluded: chain I residue 154 ASN Chi-restraints excluded: chain I residue 162 ARG Chi-restraints excluded: chain I residue 163 LEU Chi-restraints excluded: chain I residue 173 PHE Chi-restraints excluded: chain I residue 217 ILE Chi-restraints excluded: chain I residue 254 ILE Chi-restraints excluded: chain I residue 267 SER Chi-restraints excluded: chain I residue 294 SER Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 358 LEU Chi-restraints excluded: chain I residue 430 LEU Chi-restraints excluded: chain I residue 442 LEU Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 88 ILE Chi-restraints excluded: chain J residue 128 VAL Chi-restraints excluded: chain J residue 139 VAL Chi-restraints excluded: chain J residue 147 LEU Chi-restraints excluded: chain J residue 163 LEU Chi-restraints excluded: chain J residue 173 PHE Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 254 ILE Chi-restraints excluded: chain J residue 291 MET Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 320 VAL Chi-restraints excluded: chain J residue 392 LEU Chi-restraints excluded: chain J residue 442 LEU Chi-restraints excluded: chain K residue 74 MET Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 163 LEU Chi-restraints excluded: chain K residue 294 SER Chi-restraints excluded: chain K residue 300 VAL Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 307 GLN Chi-restraints excluded: chain K residue 320 VAL Chi-restraints excluded: chain K residue 388 VAL Chi-restraints excluded: chain L residue 55 GLN Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 163 LEU Chi-restraints excluded: chain L residue 173 PHE Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 291 MET Chi-restraints excluded: chain L residue 294 SER Chi-restraints excluded: chain L residue 305 ILE Chi-restraints excluded: chain L residue 320 VAL Chi-restraints excluded: chain L residue 326 ASP Chi-restraints excluded: chain L residue 392 LEU Chi-restraints excluded: chain L residue 442 LEU Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 54 ILE Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 164 GLU Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain N residue 9 GLU Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 29 VAL Chi-restraints excluded: chain N residue 67 ILE Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 85 LEU Chi-restraints excluded: chain N residue 88 MET Chi-restraints excluded: chain N residue 99 ARG Chi-restraints excluded: chain N residue 121 ILE Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 191 SER Chi-restraints excluded: chain O residue 19 ASP Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain O residue 118 THR Chi-restraints excluded: chain O residue 184 LEU Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 85 LEU Chi-restraints excluded: chain P residue 99 ARG Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 124 LEU Chi-restraints excluded: chain Q residue 14 LEU Chi-restraints excluded: chain Q residue 54 ILE Chi-restraints excluded: chain Q residue 67 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 79 VAL Chi-restraints excluded: chain Q residue 85 LEU Chi-restraints excluded: chain Q residue 118 THR Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 126 ASP Chi-restraints excluded: chain R residue 9 GLU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 138 ILE Chi-restraints excluded: chain R residue 170 LEU Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain S residue 164 GLU Chi-restraints excluded: chain S residue 170 LEU Chi-restraints excluded: chain T residue 9 GLU Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 56 SER Chi-restraints excluded: chain T residue 67 ILE Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 82 ASP Chi-restraints excluded: chain T residue 85 LEU Chi-restraints excluded: chain T residue 88 MET Chi-restraints excluded: chain T residue 89 SER Chi-restraints excluded: chain T residue 99 ARG Chi-restraints excluded: chain T residue 103 VAL Chi-restraints excluded: chain T residue 128 ASP Chi-restraints excluded: chain T residue 138 ILE Chi-restraints excluded: chain T residue 190 THR Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain U residue 19 ASP Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 79 VAL Chi-restraints excluded: chain U residue 85 LEU Chi-restraints excluded: chain U residue 118 THR Chi-restraints excluded: chain U residue 184 LEU Chi-restraints excluded: chain V residue 14 LEU Chi-restraints excluded: chain V residue 85 LEU Chi-restraints excluded: chain V residue 99 ARG Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain V residue 170 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 54 ILE Chi-restraints excluded: chain W residue 67 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 79 VAL Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 88 MET Chi-restraints excluded: chain W residue 103 VAL Chi-restraints excluded: chain W residue 124 LEU Chi-restraints excluded: chain W residue 133 CYS Chi-restraints excluded: chain X residue 9 GLU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain X residue 170 LEU Chi-restraints excluded: chain a residue 22 LEU Chi-restraints excluded: chain a residue 56 ASP Chi-restraints excluded: chain a residue 133 VAL Chi-restraints excluded: chain a residue 166 ILE Chi-restraints excluded: chain a residue 188 VAL Chi-restraints excluded: chain a residue 204 MET Chi-restraints excluded: chain a residue 210 ASP Chi-restraints excluded: chain a residue 232 SER Chi-restraints excluded: chain a residue 243 LEU Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 270 VAL Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 445 VAL Chi-restraints excluded: chain a residue 482 VAL Chi-restraints excluded: chain a residue 616 ILE Chi-restraints excluded: chain a residue 631 ILE Chi-restraints excluded: chain a residue 695 THR Chi-restraints excluded: chain a residue 717 ASP Chi-restraints excluded: chain a residue 730 THR Chi-restraints excluded: chain a residue 788 LEU Chi-restraints excluded: chain b residue 8 ILE Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 SER Chi-restraints excluded: chain b residue 78 TYR Chi-restraints excluded: chain b residue 188 VAL Chi-restraints excluded: chain b residue 231 ASP Chi-restraints excluded: chain b residue 232 SER Chi-restraints excluded: chain b residue 243 LEU Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain b residue 295 LEU Chi-restraints excluded: chain b residue 445 VAL Chi-restraints excluded: chain b residue 478 ASP Chi-restraints excluded: chain b residue 565 LEU Chi-restraints excluded: chain b residue 616 ILE Chi-restraints excluded: chain b residue 621 ILE Chi-restraints excluded: chain b residue 632 THR Chi-restraints excluded: chain b residue 687 THR Chi-restraints excluded: chain b residue 695 THR Chi-restraints excluded: chain b residue 730 THR Chi-restraints excluded: chain c residue 8 ILE Chi-restraints excluded: chain c residue 22 LEU Chi-restraints excluded: chain c residue 78 TYR Chi-restraints excluded: chain c residue 133 VAL Chi-restraints excluded: chain c residue 167 VAL Chi-restraints excluded: chain c residue 170 ASN Chi-restraints excluded: chain c residue 214 ASN Chi-restraints excluded: chain c residue 232 SER Chi-restraints excluded: chain c residue 392 ASP Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain c residue 431 THR Chi-restraints excluded: chain c residue 445 VAL Chi-restraints excluded: chain c residue 478 ASP Chi-restraints excluded: chain c residue 482 VAL Chi-restraints excluded: chain c residue 488 ILE Chi-restraints excluded: chain c residue 568 GLU Chi-restraints excluded: chain c residue 687 THR Chi-restraints excluded: chain c residue 696 GLU Chi-restraints excluded: chain c residue 721 GLU Chi-restraints excluded: chain c residue 730 THR Chi-restraints excluded: chain c residue 788 LEU Chi-restraints excluded: chain d residue 22 LEU Chi-restraints excluded: chain d residue 78 TYR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 166 ILE Chi-restraints excluded: chain d residue 188 VAL Chi-restraints excluded: chain d residue 204 MET Chi-restraints excluded: chain d residue 210 ASP Chi-restraints excluded: chain d residue 232 SER Chi-restraints excluded: chain d residue 243 LEU Chi-restraints excluded: chain d residue 252 GLN Chi-restraints excluded: chain d residue 270 VAL Chi-restraints excluded: chain d residue 295 LEU Chi-restraints excluded: chain d residue 385 LEU Chi-restraints excluded: chain d residue 431 THR Chi-restraints excluded: chain d residue 445 VAL Chi-restraints excluded: chain d residue 474 TYR Chi-restraints excluded: chain d residue 482 VAL Chi-restraints excluded: chain d residue 616 ILE Chi-restraints excluded: chain d residue 631 ILE Chi-restraints excluded: chain d residue 695 THR Chi-restraints excluded: chain d residue 717 ASP Chi-restraints excluded: chain d residue 730 THR Chi-restraints excluded: chain d residue 788 LEU Chi-restraints excluded: chain e residue 8 ILE Chi-restraints excluded: chain e residue 22 LEU Chi-restraints excluded: chain e residue 78 TYR Chi-restraints excluded: chain e residue 133 VAL Chi-restraints excluded: chain e residue 167 VAL Chi-restraints excluded: chain e residue 170 ASN Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 232 SER Chi-restraints excluded: chain e residue 243 LEU Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 392 ASP Chi-restraints excluded: chain e residue 403 LEU Chi-restraints excluded: chain e residue 431 THR Chi-restraints excluded: chain e residue 445 VAL Chi-restraints excluded: chain e residue 478 ASP Chi-restraints excluded: chain e residue 482 VAL Chi-restraints excluded: chain e residue 488 ILE Chi-restraints excluded: chain e residue 568 GLU Chi-restraints excluded: chain e residue 621 ILE Chi-restraints excluded: chain e residue 631 ILE Chi-restraints excluded: chain e residue 687 THR Chi-restraints excluded: chain e residue 721 GLU Chi-restraints excluded: chain e residue 730 THR Chi-restraints excluded: chain e residue 788 LEU Chi-restraints excluded: chain f residue 8 ILE Chi-restraints excluded: chain f residue 22 LEU Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 78 TYR Chi-restraints excluded: chain f residue 231 ASP Chi-restraints excluded: chain f residue 232 SER Chi-restraints excluded: chain f residue 243 LEU Chi-restraints excluded: chain f residue 252 GLN Chi-restraints excluded: chain f residue 267 VAL Chi-restraints excluded: chain f residue 303 VAL Chi-restraints excluded: chain f residue 445 VAL Chi-restraints excluded: chain f residue 478 ASP Chi-restraints excluded: chain f residue 565 LEU Chi-restraints excluded: chain f residue 616 ILE Chi-restraints excluded: chain f residue 632 THR Chi-restraints excluded: chain f residue 669 ILE Chi-restraints excluded: chain f residue 687 THR Chi-restraints excluded: chain f residue 695 THR Chi-restraints excluded: chain f residue 730 THR Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1272 random chunks: chunk 1115 optimal weight: 2.9990 chunk 1174 optimal weight: 3.9990 chunk 1071 optimal weight: 0.5980 chunk 1142 optimal weight: 2.9990 chunk 687 optimal weight: 0.0170 chunk 497 optimal weight: 8.9990 chunk 897 optimal weight: 0.7980 chunk 350 optimal weight: 0.7980 chunk 1032 optimal weight: 3.9990 chunk 1080 optimal weight: 6.9990 chunk 1138 optimal weight: 5.9990 overall best weight: 1.0420 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 175 ASN ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 142 ASN ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 175 ASN ** I 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 81 GLN J 142 ASN ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 394 GLN ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 42 ASN N 62 ASN ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 145 GLN ** S 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 42 ASN ** U 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 76 ASN ** X 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 438 ASN ** a 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 252 GLN ** b 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 190 ASN ** c 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 94 ASN ** e 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 190 ASN ** e 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 102 ASN ** f 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 17 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7648 moved from start: 0.4199 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.126 103050 Z= 0.224 Angle : 0.693 15.651 139794 Z= 0.346 Chirality : 0.046 0.262 15390 Planarity : 0.004 0.063 18420 Dihedral : 5.751 59.996 14200 Min Nonbonded Distance : 2.142 Molprobity Statistics. All-atom Clashscore : 14.33 Ramachandran Plot: Outliers : 0.09 % Allowed : 9.20 % Favored : 90.71 % Rotamer: Outliers : 4.01 % Allowed : 22.17 % Favored : 73.82 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % 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: -1.49 (0.07), residues: 12714 helix: 1.30 (0.09), residues: 3522 sheet: -0.91 (0.10), residues: 2586 loop : -2.42 (0.07), residues: 6606 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.017 0.001 TRP a 297 HIS 0.009 0.001 HIS f 517 PHE 0.029 0.002 PHE b 501 TYR 0.035 0.001 TYR A 272 ARG 0.007 0.000 ARG b 399 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2847 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 439 poor density : 2408 time to evaluate : 8.929 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 64 ARG cc_start: 0.8310 (ttp-110) cc_final: 0.7373 (ttt-90) REVERT: A 69 LEU cc_start: 0.8086 (OUTLIER) cc_final: 0.7882 (tp) REVERT: A 74 MET cc_start: 0.8305 (OUTLIER) cc_final: 0.8078 (ttm) REVERT: A 80 MET cc_start: 0.7907 (mmm) cc_final: 0.7650 (mmm) REVERT: A 354 PHE cc_start: 0.7689 (t80) cc_final: 0.7316 (t80) REVERT: A 389 TYR cc_start: 0.8539 (t80) cc_final: 0.8022 (t80) REVERT: A 442 LEU cc_start: 0.5351 (OUTLIER) cc_final: 0.4957 (mt) REVERT: B 37 TYR cc_start: 0.8132 (m-80) cc_final: 0.7357 (m-80) REVERT: B 116 ILE cc_start: 0.8515 (OUTLIER) cc_final: 0.8257 (tp) REVERT: B 125 SER cc_start: 0.8197 (m) cc_final: 0.7743 (p) REVERT: B 238 GLN cc_start: 0.8028 (tm-30) cc_final: 0.7777 (mp10) REVERT: B 246 LYS cc_start: 0.7565 (tttt) cc_final: 0.7175 (pttm) REVERT: B 247 GLU cc_start: 0.8650 (tt0) cc_final: 0.8420 (mm-30) REVERT: B 382 GLU cc_start: 0.7888 (mm-30) cc_final: 0.7615 (tp30) REVERT: B 442 LEU cc_start: 0.5288 (OUTLIER) cc_final: 0.5030 (mt) REVERT: C 64 ARG cc_start: 0.8383 (ttp-110) cc_final: 0.7741 (mtp85) REVERT: C 69 LEU cc_start: 0.8249 (OUTLIER) cc_final: 0.7982 (tp) REVERT: C 80 MET cc_start: 0.7767 (mmm) cc_final: 0.7516 (mmm) REVERT: C 225 GLU cc_start: 0.7849 (pm20) cc_final: 0.7571 (pm20) REVERT: C 280 GLU cc_start: 0.8601 (OUTLIER) cc_final: 0.7910 (tp30) REVERT: C 442 LEU cc_start: 0.5593 (OUTLIER) cc_final: 0.5297 (mt) REVERT: C 465 MET cc_start: 0.5695 (ttp) cc_final: 0.5348 (tmm) REVERT: C 472 ASN cc_start: 0.7366 (t0) cc_final: 0.7165 (t0) REVERT: D 69 LEU cc_start: 0.8236 (OUTLIER) cc_final: 0.7984 (tp) REVERT: D 118 MET cc_start: 0.7197 (mmm) cc_final: 0.6794 (mmm) REVERT: D 192 GLU cc_start: 0.8209 (mm-30) cc_final: 0.7905 (mm-30) REVERT: D 225 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7574 (mm-30) REVERT: D 246 LYS cc_start: 0.7501 (tttt) cc_final: 0.7099 (pttm) REVERT: D 442 LEU cc_start: 0.4736 (OUTLIER) cc_final: 0.4298 (mt) REVERT: E 37 TYR cc_start: 0.8571 (m-80) cc_final: 0.8367 (m-80) REVERT: E 64 ARG cc_start: 0.8310 (ttp-110) cc_final: 0.7704 (ttt-90) REVERT: E 84 MET cc_start: 0.7975 (mtm) cc_final: 0.7686 (mtp) REVERT: E 465 MET cc_start: 0.5913 (ttp) cc_final: 0.5413 (tmm) REVERT: F 37 TYR cc_start: 0.8600 (m-80) cc_final: 0.8019 (m-80) REVERT: F 246 LYS cc_start: 0.7078 (tttt) cc_final: 0.6607 (ptpp) REVERT: F 394 GLN cc_start: 0.8301 (tt0) cc_final: 0.8006 (tm-30) REVERT: F 442 LEU cc_start: 0.5449 (OUTLIER) cc_final: 0.5020 (mt) REVERT: G 64 ARG cc_start: 0.8310 (ttp-110) cc_final: 0.7375 (ttt-90) REVERT: G 69 LEU cc_start: 0.8079 (OUTLIER) cc_final: 0.7864 (tp) REVERT: G 354 PHE cc_start: 0.7747 (t80) cc_final: 0.7343 (t80) REVERT: G 442 LEU cc_start: 0.5806 (OUTLIER) cc_final: 0.5395 (mt) REVERT: G 443 GLU cc_start: 0.7775 (mt-10) cc_final: 0.7410 (mt-10) REVERT: G 455 MET cc_start: 0.4775 (tpt) cc_final: 0.4128 (tpp) REVERT: G 465 MET cc_start: 0.6259 (ttp) cc_final: 0.5936 (tmm) REVERT: H 37 TYR cc_start: 0.8188 (m-80) cc_final: 0.7252 (m-80) REVERT: H 116 ILE cc_start: 0.8501 (OUTLIER) cc_final: 0.8240 (tp) REVERT: H 125 SER cc_start: 0.8236 (m) cc_final: 0.7790 (p) REVERT: H 142 ASN cc_start: 0.8452 (m-40) cc_final: 0.8218 (m110) REVERT: H 238 GLN cc_start: 0.8198 (tm-30) cc_final: 0.7807 (mp10) REVERT: H 246 LYS cc_start: 0.7623 (tttt) cc_final: 0.7188 (pttm) REVERT: H 247 GLU cc_start: 0.8641 (tt0) cc_final: 0.8407 (mm-30) REVERT: H 442 LEU cc_start: 0.5245 (OUTLIER) cc_final: 0.4828 (mt) REVERT: I 69 LEU cc_start: 0.8237 (OUTLIER) cc_final: 0.7956 (tp) REVERT: I 80 MET cc_start: 0.7835 (mmm) cc_final: 0.7630 (mmm) REVERT: I 84 MET cc_start: 0.8157 (pmm) cc_final: 0.7814 (mtp) REVERT: I 254 ILE cc_start: 0.8876 (OUTLIER) cc_final: 0.8587 (tp) REVERT: I 258 ARG cc_start: 0.8124 (ptp90) cc_final: 0.7798 (ptt180) REVERT: I 389 TYR cc_start: 0.8821 (t80) cc_final: 0.8472 (t80) REVERT: I 442 LEU cc_start: 0.5736 (OUTLIER) cc_final: 0.5413 (mt) REVERT: I 443 GLU cc_start: 0.7907 (tp30) cc_final: 0.7467 (tm-30) REVERT: I 465 MET cc_start: 0.4988 (tmm) cc_final: 0.4664 (tmm) REVERT: J 69 LEU cc_start: 0.8196 (OUTLIER) cc_final: 0.7948 (tp) REVERT: J 192 GLU cc_start: 0.8235 (mm-30) cc_final: 0.7912 (mm-30) REVERT: J 225 GLU cc_start: 0.7894 (mm-30) cc_final: 0.7570 (mm-30) REVERT: J 246 LYS cc_start: 0.7571 (tttt) cc_final: 0.7190 (pttm) REVERT: J 254 ILE cc_start: 0.8832 (OUTLIER) cc_final: 0.8398 (tp) REVERT: J 442 LEU cc_start: 0.4771 (OUTLIER) cc_final: 0.4339 (mt) REVERT: K 37 TYR cc_start: 0.8546 (m-80) cc_final: 0.8339 (m-80) REVERT: K 64 ARG cc_start: 0.8246 (ttp-110) cc_final: 0.7625 (ttt-90) REVERT: K 74 MET cc_start: 0.8120 (OUTLIER) cc_final: 0.7628 (mtp) REVERT: K 443 GLU cc_start: 0.7687 (tt0) cc_final: 0.7479 (mt-10) REVERT: K 465 MET cc_start: 0.5870 (ttp) cc_final: 0.5353 (tmm) REVERT: L 136 GLN cc_start: 0.8054 (mm110) cc_final: 0.7694 (mm-40) REVERT: L 246 LYS cc_start: 0.6977 (tttt) cc_final: 0.6565 (pttm) REVERT: L 291 MET cc_start: 0.9052 (OUTLIER) cc_final: 0.8645 (mpp) REVERT: L 394 GLN cc_start: 0.8300 (tt0) cc_final: 0.8025 (tm-30) REVERT: L 442 LEU cc_start: 0.5427 (OUTLIER) cc_final: 0.4966 (mt) REVERT: M 47 LEU cc_start: 0.8022 (OUTLIER) cc_final: 0.7732 (tt) REVERT: M 113 PHE cc_start: 0.8602 (m-10) cc_final: 0.8324 (m-10) REVERT: M 148 ASN cc_start: 0.7774 (m110) cc_final: 0.7219 (m-40) REVERT: M 164 GLU cc_start: 0.8366 (OUTLIER) cc_final: 0.8054 (tt0) REVERT: N 85 LEU cc_start: 0.8866 (OUTLIER) cc_final: 0.8626 (mt) REVERT: N 106 ARG cc_start: 0.7945 (ptt90) cc_final: 0.7670 (ptt90) REVERT: N 111 ASP cc_start: 0.8878 (t0) cc_final: 0.8589 (p0) REVERT: N 147 ASN cc_start: 0.8130 (t0) cc_final: 0.7902 (t0) REVERT: N 157 GLU cc_start: 0.7497 (tp30) cc_final: 0.7153 (tm-30) REVERT: O 148 ASN cc_start: 0.8100 (m110) cc_final: 0.7816 (m-40) REVERT: P 39 ASP cc_start: 0.8433 (m-30) cc_final: 0.8233 (m-30) REVERT: P 53 GLN cc_start: 0.8331 (tm-30) cc_final: 0.8067 (tm-30) REVERT: P 99 ARG cc_start: 0.8273 (OUTLIER) cc_final: 0.7056 (ptp90) REVERT: P 183 MET cc_start: 0.6616 (mtm) cc_final: 0.6216 (mtm) REVERT: Q 76 ASN cc_start: 0.8771 (t0) cc_final: 0.8298 (t0) REVERT: Q 148 ASN cc_start: 0.8195 (m110) cc_final: 0.7995 (m110) REVERT: R 14 LEU cc_start: 0.8383 (OUTLIER) cc_final: 0.8057 (tt) REVERT: R 53 GLN cc_start: 0.8110 (tm-30) cc_final: 0.7725 (tm-30) REVERT: R 185 ASP cc_start: 0.8363 (t0) cc_final: 0.7862 (t0) REVERT: S 47 LEU cc_start: 0.7957 (OUTLIER) cc_final: 0.7728 (tt) REVERT: S 113 PHE cc_start: 0.8623 (m-10) cc_final: 0.8327 (m-10) REVERT: S 148 ASN cc_start: 0.7781 (m110) cc_final: 0.7259 (m-40) REVERT: S 164 GLU cc_start: 0.8358 (OUTLIER) cc_final: 0.8068 (tt0) REVERT: S 177 ASP cc_start: 0.7951 (m-30) cc_final: 0.7737 (m-30) REVERT: T 53 GLN cc_start: 0.8296 (tm-30) cc_final: 0.7907 (tm-30) REVERT: T 85 LEU cc_start: 0.8887 (OUTLIER) cc_final: 0.8620 (mt) REVERT: T 89 SER cc_start: 0.8422 (t) cc_final: 0.8122 (m) REVERT: T 111 ASP cc_start: 0.8920 (t0) cc_final: 0.8636 (p0) REVERT: T 147 ASN cc_start: 0.8142 (t0) cc_final: 0.7784 (t0) REVERT: U 148 ASN cc_start: 0.8096 (m110) cc_final: 0.7738 (m-40) REVERT: V 98 ASN cc_start: 0.7501 (p0) cc_final: 0.7235 (p0) REVERT: V 99 ARG cc_start: 0.8253 (OUTLIER) cc_final: 0.7011 (ptp90) REVERT: V 183 MET cc_start: 0.6651 (mtm) cc_final: 0.6227 (mtm) REVERT: V 185 ASP cc_start: 0.8529 (t0) cc_final: 0.8156 (t0) REVERT: W 76 ASN cc_start: 0.8792 (t0) cc_final: 0.8339 (t0) REVERT: W 130 MET cc_start: 0.8092 (mmm) cc_final: 0.7879 (mtp) REVERT: X 14 LEU cc_start: 0.8315 (OUTLIER) cc_final: 0.7975 (tt) REVERT: X 53 GLN cc_start: 0.7923 (tm-30) cc_final: 0.7561 (tm-30) REVERT: X 130 MET cc_start: 0.8272 (mmm) cc_final: 0.7698 (mtp) REVERT: X 185 ASP cc_start: 0.8343 (t0) cc_final: 0.7846 (t0) REVERT: a 78 TYR cc_start: 0.8073 (OUTLIER) cc_final: 0.6473 (t80) REVERT: a 149 ASN cc_start: 0.8166 (p0) cc_final: 0.7761 (p0) REVERT: a 155 ASN cc_start: 0.7081 (m110) cc_final: 0.6753 (m-40) REVERT: a 183 SER cc_start: 0.8786 (t) cc_final: 0.8473 (p) REVERT: a 196 LEU cc_start: 0.8518 (tt) cc_final: 0.8204 (tt) REVERT: a 215 VAL cc_start: 0.8886 (t) cc_final: 0.8567 (p) REVERT: a 260 ASN cc_start: 0.7720 (m110) cc_final: 0.7346 (m110) REVERT: a 282 VAL cc_start: 0.8576 (t) cc_final: 0.8349 (p) REVERT: a 334 ASP cc_start: 0.7346 (m-30) cc_final: 0.7034 (m-30) REVERT: a 382 ILE cc_start: 0.7806 (pt) cc_final: 0.7473 (tp) REVERT: a 407 VAL cc_start: 0.8566 (t) cc_final: 0.8233 (m) REVERT: a 445 VAL cc_start: 0.8898 (OUTLIER) cc_final: 0.8557 (t) REVERT: a 548 ASN cc_start: 0.8381 (t0) cc_final: 0.7971 (t0) REVERT: a 583 ILE cc_start: 0.8268 (mp) cc_final: 0.7666 (tp) REVERT: a 594 MET cc_start: 0.7157 (mtp) cc_final: 0.6954 (mmm) REVERT: a 599 ARG cc_start: 0.7648 (tmt90) cc_final: 0.7136 (ttt-90) REVERT: a 600 TYR cc_start: 0.6368 (t80) cc_final: 0.6025 (t80) REVERT: a 712 ASN cc_start: 0.8339 (t0) cc_final: 0.7924 (t0) REVERT: a 764 ASN cc_start: 0.7762 (m110) cc_final: 0.7497 (m110) REVERT: a 771 ASP cc_start: 0.7758 (m-30) cc_final: 0.7507 (t0) REVERT: b 10 ASN cc_start: 0.7722 (p0) cc_final: 0.7414 (p0) REVERT: b 77 TYR cc_start: 0.7809 (m-80) cc_final: 0.7492 (m-10) REVERT: b 84 SER cc_start: 0.8691 (t) cc_final: 0.8460 (p) REVERT: b 160 GLN cc_start: 0.8128 (mm110) cc_final: 0.7512 (mt0) REVERT: b 170 ASN cc_start: 0.8589 (m-40) cc_final: 0.8178 (m-40) REVERT: b 215 VAL cc_start: 0.8697 (t) cc_final: 0.8344 (p) REVERT: b 250 TYR cc_start: 0.8368 (m-80) cc_final: 0.8008 (m-80) REVERT: b 282 VAL cc_start: 0.8246 (t) cc_final: 0.7837 (p) REVERT: b 346 SER cc_start: 0.8651 (p) cc_final: 0.8242 (m) REVERT: b 367 ILE cc_start: 0.8239 (mp) cc_final: 0.7870 (mm) REVERT: b 388 ASP cc_start: 0.8324 (m-30) cc_final: 0.7724 (t0) REVERT: b 407 VAL cc_start: 0.8520 (t) cc_final: 0.8234 (m) REVERT: b 531 LEU cc_start: 0.8279 (tp) cc_final: 0.8036 (mt) REVERT: b 548 ASN cc_start: 0.8432 (t0) cc_final: 0.7933 (t0) REVERT: b 599 ARG cc_start: 0.7904 (ttt-90) cc_final: 0.7192 (ttt-90) REVERT: b 600 TYR cc_start: 0.6641 (t80) cc_final: 0.6241 (t80) REVERT: b 601 THR cc_start: 0.8508 (m) cc_final: 0.7899 (p) REVERT: b 644 GLU cc_start: 0.8462 (mm-30) cc_final: 0.8170 (mm-30) REVERT: b 666 MET cc_start: 0.7657 (mmt) cc_final: 0.6776 (mmt) REVERT: b 679 PHE cc_start: 0.6572 (m-80) cc_final: 0.6351 (m-80) REVERT: b 712 ASN cc_start: 0.8512 (t0) cc_final: 0.8085 (t0) REVERT: c 84 SER cc_start: 0.8522 (t) cc_final: 0.8317 (p) REVERT: c 149 ASN cc_start: 0.8134 (p0) cc_final: 0.7795 (p0) REVERT: c 170 ASN cc_start: 0.8618 (OUTLIER) cc_final: 0.8092 (m-40) REVERT: c 183 SER cc_start: 0.8743 (t) cc_final: 0.8417 (p) REVERT: c 285 ASP cc_start: 0.6254 (m-30) cc_final: 0.6014 (m-30) REVERT: c 314 ARG cc_start: 0.8596 (ptm-80) cc_final: 0.7929 (ptm160) REVERT: c 338 ASN cc_start: 0.8794 (t0) cc_final: 0.8577 (t0) REVERT: c 407 VAL cc_start: 0.8458 (t) cc_final: 0.8163 (m) REVERT: c 445 VAL cc_start: 0.8776 (OUTLIER) cc_final: 0.8490 (m) REVERT: c 452 PHE cc_start: 0.8067 (t80) cc_final: 0.7724 (t80) REVERT: c 599 ARG cc_start: 0.7526 (ptm-80) cc_final: 0.6794 (ptm-80) REVERT: c 600 TYR cc_start: 0.5653 (t80) cc_final: 0.5356 (t80) REVERT: c 643 PHE cc_start: 0.8003 (m-80) cc_final: 0.7516 (m-80) REVERT: c 666 MET cc_start: 0.7420 (mmt) cc_final: 0.6783 (mmt) REVERT: c 712 ASN cc_start: 0.8378 (t0) cc_final: 0.7978 (t0) REVERT: c 758 VAL cc_start: 0.8221 (t) cc_final: 0.7930 (m) REVERT: d 149 ASN cc_start: 0.8135 (p0) cc_final: 0.7768 (p0) REVERT: d 155 ASN cc_start: 0.7055 (m110) cc_final: 0.6684 (m-40) REVERT: d 183 SER cc_start: 0.8750 (t) cc_final: 0.8435 (p) REVERT: d 215 VAL cc_start: 0.8849 (t) cc_final: 0.8526 (p) REVERT: d 260 ASN cc_start: 0.7759 (m110) cc_final: 0.7354 (m110) REVERT: d 282 VAL cc_start: 0.8557 (t) cc_final: 0.8297 (p) REVERT: d 334 ASP cc_start: 0.7362 (m-30) cc_final: 0.7006 (m-30) REVERT: d 382 ILE cc_start: 0.8064 (pt) cc_final: 0.7628 (tp) REVERT: d 407 VAL cc_start: 0.8561 (t) cc_final: 0.8220 (m) REVERT: d 445 VAL cc_start: 0.8905 (OUTLIER) cc_final: 0.8556 (t) REVERT: d 474 TYR cc_start: 0.7965 (OUTLIER) cc_final: 0.7685 (m-10) REVERT: d 548 ASN cc_start: 0.8375 (t0) cc_final: 0.7961 (t0) REVERT: d 583 ILE cc_start: 0.8262 (mp) cc_final: 0.7664 (tp) REVERT: d 594 MET cc_start: 0.7013 (mmm) cc_final: 0.6761 (mtp) REVERT: d 599 ARG cc_start: 0.7625 (tmt90) cc_final: 0.7119 (ttt-90) REVERT: d 600 TYR cc_start: 0.6388 (t80) cc_final: 0.5999 (t80) REVERT: d 679 PHE cc_start: 0.6029 (m-80) cc_final: 0.5741 (m-80) REVERT: d 712 ASN cc_start: 0.8357 (t0) cc_final: 0.7922 (t0) REVERT: d 764 ASN cc_start: 0.7704 (m110) cc_final: 0.7444 (m110) REVERT: d 771 ASP cc_start: 0.7711 (m-30) cc_final: 0.7486 (t0) REVERT: e 84 SER cc_start: 0.8496 (t) cc_final: 0.8295 (p) REVERT: e 149 ASN cc_start: 0.8179 (p0) cc_final: 0.7830 (p0) REVERT: e 170 ASN cc_start: 0.8665 (OUTLIER) cc_final: 0.8161 (m-40) REVERT: e 183 SER cc_start: 0.8685 (t) cc_final: 0.8361 (p) REVERT: e 308 MET cc_start: 0.7922 (mmt) cc_final: 0.7588 (mmp) REVERT: e 314 ARG cc_start: 0.8588 (ptm-80) cc_final: 0.8031 (ptm160) REVERT: e 407 VAL cc_start: 0.8359 (t) cc_final: 0.8088 (m) REVERT: e 421 GLN cc_start: 0.8149 (mp10) cc_final: 0.7823 (mp10) REVERT: e 445 VAL cc_start: 0.8895 (OUTLIER) cc_final: 0.8666 (m) REVERT: e 452 PHE cc_start: 0.8060 (t80) cc_final: 0.7699 (t80) REVERT: e 639 LYS cc_start: 0.6894 (ttmm) cc_final: 0.6653 (ttpt) REVERT: e 643 PHE cc_start: 0.8039 (m-80) cc_final: 0.7588 (m-80) REVERT: e 712 ASN cc_start: 0.8389 (t0) cc_final: 0.7946 (t0) REVERT: f 10 ASN cc_start: 0.7624 (p0) cc_final: 0.7305 (p0) REVERT: f 62 GLN cc_start: 0.7379 (tp40) cc_final: 0.7101 (tp-100) REVERT: f 147 ASN cc_start: 0.8668 (OUTLIER) cc_final: 0.8079 (t0) REVERT: f 160 GLN cc_start: 0.8162 (mm110) cc_final: 0.7570 (mm-40) REVERT: f 170 ASN cc_start: 0.8579 (m-40) cc_final: 0.8162 (m-40) REVERT: f 215 VAL cc_start: 0.8663 (t) cc_final: 0.8312 (p) REVERT: f 250 TYR cc_start: 0.8312 (m-80) cc_final: 0.7977 (m-80) REVERT: f 252 GLN cc_start: 0.7571 (OUTLIER) cc_final: 0.7298 (tt0) REVERT: f 282 VAL cc_start: 0.8239 (t) cc_final: 0.7830 (p) REVERT: f 346 SER cc_start: 0.8679 (p) cc_final: 0.8215 (m) REVERT: f 367 ILE cc_start: 0.8247 (mp) cc_final: 0.7867 (mm) REVERT: f 388 ASP cc_start: 0.8285 (m-30) cc_final: 0.7733 (t0) REVERT: f 407 VAL cc_start: 0.8564 (t) cc_final: 0.8275 (m) REVERT: f 548 ASN cc_start: 0.8436 (t0) cc_final: 0.7937 (t0) REVERT: f 564 ILE cc_start: 0.8414 (pt) cc_final: 0.8144 (pt) REVERT: f 594 MET cc_start: 0.7090 (mmm) cc_final: 0.6039 (mtp) REVERT: f 599 ARG cc_start: 0.7904 (ttt-90) cc_final: 0.7178 (ttt-90) REVERT: f 601 THR cc_start: 0.8457 (m) cc_final: 0.8121 (p) REVERT: f 644 GLU cc_start: 0.8500 (mm-30) cc_final: 0.8175 (mm-30) REVERT: f 666 MET cc_start: 0.7628 (mmt) cc_final: 0.6857 (mmt) REVERT: f 712 ASN cc_start: 0.8458 (t0) cc_final: 0.8238 (t0) REVERT: f 723 GLN cc_start: 0.8021 (mm-40) cc_final: 0.7741 (mm-40) outliers start: 439 outliers final: 331 residues processed: 2620 average time/residue: 0.8913 time to fit residues: 4167.5027 Evaluate side-chains 2715 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 375 poor density : 2340 time to evaluate : 8.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 74 MET Chi-restraints excluded: chain A residue 147 LEU Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 294 SER Chi-restraints excluded: chain A residue 358 LEU Chi-restraints excluded: chain A residue 374 ILE Chi-restraints excluded: chain A residue 439 LEU Chi-restraints excluded: chain A residue 442 LEU Chi-restraints excluded: chain B residue 55 GLN Chi-restraints excluded: chain B residue 80 MET Chi-restraints excluded: chain B residue 84 MET Chi-restraints excluded: chain B residue 88 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 128 VAL Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 163 LEU Chi-restraints excluded: chain B residue 173 PHE Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 267 SER Chi-restraints excluded: chain B residue 289 MET Chi-restraints excluded: chain B residue 294 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 326 ASP Chi-restraints excluded: chain B residue 442 LEU Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain C residue 69 LEU Chi-restraints excluded: chain C residue 74 MET Chi-restraints excluded: chain C residue 137 LEU Chi-restraints excluded: chain C residue 154 ASN Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 173 PHE Chi-restraints excluded: chain C residue 179 MET Chi-restraints excluded: chain C residue 217 ILE Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 280 GLU Chi-restraints excluded: chain C residue 282 LEU Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 442 LEU Chi-restraints excluded: chain D residue 55 GLN Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 80 MET Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 128 VAL Chi-restraints excluded: chain D residue 139 VAL Chi-restraints excluded: chain D residue 147 LEU Chi-restraints excluded: chain D residue 173 PHE Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 267 SER Chi-restraints excluded: chain D residue 305 ILE Chi-restraints excluded: chain D residue 307 GLN Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 392 LEU Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain D residue 470 ILE Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 118 MET Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 163 LEU Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 294 SER Chi-restraints excluded: chain E residue 300 VAL Chi-restraints excluded: chain E residue 307 GLN Chi-restraints excluded: chain E residue 348 ILE Chi-restraints excluded: chain E residue 388 VAL Chi-restraints excluded: chain F residue 128 VAL Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain F residue 163 LEU Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 173 PHE Chi-restraints excluded: chain F residue 320 VAL Chi-restraints excluded: chain F residue 326 ASP Chi-restraints excluded: chain F residue 380 GLU Chi-restraints excluded: chain F residue 442 LEU Chi-restraints excluded: chain F residue 465 MET Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 163 LEU Chi-restraints excluded: chain G residue 235 MET Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 358 LEU Chi-restraints excluded: chain G residue 439 LEU Chi-restraints excluded: chain G residue 442 LEU Chi-restraints excluded: chain H residue 55 GLN Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain H residue 128 VAL Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 163 LEU Chi-restraints excluded: chain H residue 173 PHE Chi-restraints excluded: chain H residue 254 ILE Chi-restraints excluded: chain H residue 267 SER Chi-restraints excluded: chain H residue 289 MET Chi-restraints excluded: chain H residue 294 SER Chi-restraints excluded: chain H residue 305 ILE Chi-restraints excluded: chain H residue 320 VAL Chi-restraints excluded: chain H residue 442 LEU Chi-restraints excluded: chain H residue 466 ILE Chi-restraints excluded: chain I residue 69 LEU Chi-restraints excluded: chain I residue 139 VAL Chi-restraints excluded: chain I residue 154 ASN Chi-restraints excluded: chain I residue 162 ARG Chi-restraints excluded: chain I residue 163 LEU Chi-restraints excluded: chain I residue 173 PHE Chi-restraints excluded: chain I residue 217 ILE Chi-restraints excluded: chain I residue 254 ILE Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 358 LEU Chi-restraints excluded: chain I residue 430 LEU Chi-restraints excluded: chain I residue 442 LEU Chi-restraints excluded: chain J residue 55 GLN Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 88 ILE Chi-restraints excluded: chain J residue 128 VAL Chi-restraints excluded: chain J residue 139 VAL Chi-restraints excluded: chain J residue 147 LEU Chi-restraints excluded: chain J residue 163 LEU Chi-restraints excluded: chain J residue 173 PHE Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 254 ILE Chi-restraints excluded: chain J residue 291 MET Chi-restraints excluded: chain J residue 292 ILE Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 320 VAL Chi-restraints excluded: chain J residue 405 LEU Chi-restraints excluded: chain J residue 442 LEU Chi-restraints excluded: chain K residue 74 MET Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 163 LEU Chi-restraints excluded: chain K residue 222 ASP Chi-restraints excluded: chain K residue 300 VAL Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 307 GLN Chi-restraints excluded: chain K residue 320 VAL Chi-restraints excluded: chain K residue 388 VAL Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 163 LEU Chi-restraints excluded: chain L residue 173 PHE Chi-restraints excluded: chain L residue 260 ASP Chi-restraints excluded: chain L residue 291 MET Chi-restraints excluded: chain L residue 294 SER Chi-restraints excluded: chain L residue 305 ILE Chi-restraints excluded: chain L residue 320 VAL Chi-restraints excluded: chain L residue 326 ASP Chi-restraints excluded: chain L residue 392 LEU Chi-restraints excluded: chain L residue 442 LEU Chi-restraints excluded: chain L residue 465 MET Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 54 ILE Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 164 GLU Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 29 VAL Chi-restraints excluded: chain N residue 67 ILE Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 85 LEU Chi-restraints excluded: chain N residue 88 MET Chi-restraints excluded: chain N residue 99 ARG Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain N residue 121 ILE Chi-restraints excluded: chain N residue 128 ASP Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 191 SER Chi-restraints excluded: chain O residue 19 ASP Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain O residue 118 THR Chi-restraints excluded: chain P residue 56 SER Chi-restraints excluded: chain P residue 78 ILE Chi-restraints excluded: chain P residue 85 LEU Chi-restraints excluded: chain P residue 99 ARG Chi-restraints excluded: chain P residue 103 VAL Chi-restraints excluded: chain P residue 124 LEU Chi-restraints excluded: chain P residue 184 LEU Chi-restraints excluded: chain Q residue 14 LEU Chi-restraints excluded: chain Q residue 54 ILE Chi-restraints excluded: chain Q residue 67 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 79 VAL Chi-restraints excluded: chain Q residue 85 LEU Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 118 THR Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 126 ASP Chi-restraints excluded: chain R residue 9 GLU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain R residue 138 ILE Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain S residue 164 GLU Chi-restraints excluded: chain T residue 9 GLU Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 67 ILE Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 85 LEU Chi-restraints excluded: chain T residue 88 MET Chi-restraints excluded: chain T residue 99 ARG Chi-restraints excluded: chain T residue 103 VAL Chi-restraints excluded: chain T residue 128 ASP Chi-restraints excluded: chain T residue 190 THR Chi-restraints excluded: chain T residue 191 SER Chi-restraints excluded: chain U residue 19 ASP Chi-restraints excluded: chain U residue 68 THR Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 79 VAL Chi-restraints excluded: chain U residue 85 LEU Chi-restraints excluded: chain U residue 118 THR Chi-restraints excluded: chain V residue 14 LEU Chi-restraints excluded: chain V residue 85 LEU Chi-restraints excluded: chain V residue 99 ARG Chi-restraints excluded: chain V residue 103 VAL Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 47 LEU Chi-restraints excluded: chain W residue 54 ILE Chi-restraints excluded: chain W residue 67 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 79 VAL Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 103 VAL Chi-restraints excluded: chain W residue 124 LEU Chi-restraints excluded: chain W residue 184 LEU Chi-restraints excluded: chain X residue 9 GLU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain X residue 90 THR Chi-restraints excluded: chain X residue 138 ILE Chi-restraints excluded: chain a residue 22 LEU Chi-restraints excluded: chain a residue 78 TYR Chi-restraints excluded: chain a residue 166 ILE Chi-restraints excluded: chain a residue 188 VAL Chi-restraints excluded: chain a residue 204 MET Chi-restraints excluded: chain a residue 210 ASP Chi-restraints excluded: chain a residue 232 SER Chi-restraints excluded: chain a residue 243 LEU Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 270 VAL Chi-restraints excluded: chain a residue 275 LYS Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 445 VAL Chi-restraints excluded: chain a residue 482 VAL Chi-restraints excluded: chain a residue 531 LEU Chi-restraints excluded: chain a residue 616 ILE Chi-restraints excluded: chain a residue 631 ILE Chi-restraints excluded: chain a residue 695 THR Chi-restraints excluded: chain a residue 730 THR Chi-restraints excluded: chain a residue 788 LEU Chi-restraints excluded: chain b residue 8 ILE Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 SER Chi-restraints excluded: chain b residue 78 TYR Chi-restraints excluded: chain b residue 147 ASN Chi-restraints excluded: chain b residue 188 VAL Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain b residue 231 ASP Chi-restraints excluded: chain b residue 232 SER Chi-restraints excluded: chain b residue 243 LEU Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain b residue 294 THR Chi-restraints excluded: chain b residue 295 LEU Chi-restraints excluded: chain b residue 445 VAL Chi-restraints excluded: chain b residue 478 ASP Chi-restraints excluded: chain b residue 565 LEU Chi-restraints excluded: chain b residue 616 ILE Chi-restraints excluded: chain b residue 621 ILE Chi-restraints excluded: chain b residue 632 THR Chi-restraints excluded: chain b residue 687 THR Chi-restraints excluded: chain b residue 695 THR Chi-restraints excluded: chain b residue 730 THR Chi-restraints excluded: chain c residue 8 ILE Chi-restraints excluded: chain c residue 22 LEU Chi-restraints excluded: chain c residue 78 TYR Chi-restraints excluded: chain c residue 133 VAL Chi-restraints excluded: chain c residue 167 VAL Chi-restraints excluded: chain c residue 170 ASN Chi-restraints excluded: chain c residue 214 ASN Chi-restraints excluded: chain c residue 232 SER Chi-restraints excluded: chain c residue 252 GLN Chi-restraints excluded: chain c residue 392 ASP Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain c residue 431 THR Chi-restraints excluded: chain c residue 445 VAL Chi-restraints excluded: chain c residue 478 ASP Chi-restraints excluded: chain c residue 482 VAL Chi-restraints excluded: chain c residue 488 ILE Chi-restraints excluded: chain c residue 568 GLU Chi-restraints excluded: chain c residue 687 THR Chi-restraints excluded: chain c residue 696 GLU Chi-restraints excluded: chain c residue 721 GLU Chi-restraints excluded: chain c residue 730 THR Chi-restraints excluded: chain d residue 22 LEU Chi-restraints excluded: chain d residue 68 LEU Chi-restraints excluded: chain d residue 78 TYR Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 161 TYR Chi-restraints excluded: chain d residue 166 ILE Chi-restraints excluded: chain d residue 188 VAL Chi-restraints excluded: chain d residue 204 MET Chi-restraints excluded: chain d residue 210 ASP Chi-restraints excluded: chain d residue 232 SER Chi-restraints excluded: chain d residue 243 LEU Chi-restraints excluded: chain d residue 252 GLN Chi-restraints excluded: chain d residue 270 VAL Chi-restraints excluded: chain d residue 295 LEU Chi-restraints excluded: chain d residue 304 LEU Chi-restraints excluded: chain d residue 385 LEU Chi-restraints excluded: chain d residue 431 THR Chi-restraints excluded: chain d residue 445 VAL Chi-restraints excluded: chain d residue 474 TYR Chi-restraints excluded: chain d residue 482 VAL Chi-restraints excluded: chain d residue 531 LEU Chi-restraints excluded: chain d residue 616 ILE Chi-restraints excluded: chain d residue 631 ILE Chi-restraints excluded: chain d residue 695 THR Chi-restraints excluded: chain d residue 717 ASP Chi-restraints excluded: chain d residue 730 THR Chi-restraints excluded: chain d residue 788 LEU Chi-restraints excluded: chain e residue 8 ILE Chi-restraints excluded: chain e residue 22 LEU Chi-restraints excluded: chain e residue 78 TYR Chi-restraints excluded: chain e residue 133 VAL Chi-restraints excluded: chain e residue 167 VAL Chi-restraints excluded: chain e residue 170 ASN Chi-restraints excluded: chain e residue 214 ASN Chi-restraints excluded: chain e residue 232 SER Chi-restraints excluded: chain e residue 243 LEU Chi-restraints excluded: chain e residue 295 LEU Chi-restraints excluded: chain e residue 392 ASP Chi-restraints excluded: chain e residue 403 LEU Chi-restraints excluded: chain e residue 445 VAL Chi-restraints excluded: chain e residue 478 ASP Chi-restraints excluded: chain e residue 482 VAL Chi-restraints excluded: chain e residue 488 ILE Chi-restraints excluded: chain e residue 568 GLU Chi-restraints excluded: chain e residue 687 THR Chi-restraints excluded: chain e residue 695 THR Chi-restraints excluded: chain e residue 730 THR Chi-restraints excluded: chain e residue 788 LEU Chi-restraints excluded: chain f residue 8 ILE Chi-restraints excluded: chain f residue 22 LEU Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 78 TYR Chi-restraints excluded: chain f residue 147 ASN Chi-restraints excluded: chain f residue 231 ASP Chi-restraints excluded: chain f residue 232 SER Chi-restraints excluded: chain f residue 243 LEU Chi-restraints excluded: chain f residue 252 GLN Chi-restraints excluded: chain f residue 267 VAL Chi-restraints excluded: chain f residue 295 LEU Chi-restraints excluded: chain f residue 445 VAL Chi-restraints excluded: chain f residue 478 ASP Chi-restraints excluded: chain f residue 488 ILE Chi-restraints excluded: chain f residue 565 LEU Chi-restraints excluded: chain f residue 616 ILE Chi-restraints excluded: chain f residue 632 THR Chi-restraints excluded: chain f residue 695 THR Chi-restraints excluded: chain f residue 730 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1272 random chunks: chunk 750 optimal weight: 0.8980 chunk 1208 optimal weight: 0.8980 chunk 737 optimal weight: 0.9990 chunk 573 optimal weight: 0.0870 chunk 839 optimal weight: 0.9980 chunk 1267 optimal weight: 10.0000 chunk 1166 optimal weight: 0.9990 chunk 1009 optimal weight: 0.8980 chunk 104 optimal weight: 0.0770 chunk 779 optimal weight: 3.9990 chunk 618 optimal weight: 3.9990 overall best weight: 0.5716 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 81 GLN ** I 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 175 ASN ** I 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 42 ASN N 62 ASN ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** S 120 ASN ** S 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 42 ASN T 62 ASN ** U 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** X 76 ASN ** X 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** a 438 ASN ** a 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 94 ASN ** c 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 190 ASN ** c 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 190 ASN e 442 GLN ** e 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 13 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7618 moved from start: 0.4376 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.153 103050 Z= 0.194 Angle : 0.694 16.449 139794 Z= 0.346 Chirality : 0.045 0.275 15390 Planarity : 0.004 0.071 18420 Dihedral : 5.678 59.946 14200 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 13.89 Ramachandran Plot: Outliers : 0.06 % Allowed : 8.94 % Favored : 91.01 % Rotamer: Outliers : 3.57 % Allowed : 22.70 % Favored : 73.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.04 % 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: -1.45 (0.07), residues: 12714 helix: 1.31 (0.09), residues: 3522 sheet: -0.89 (0.10), residues: 2658 loop : -2.40 (0.07), residues: 6534 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.015 0.001 TRP U 137 HIS 0.008 0.001 HIS f 517 PHE 0.028 0.001 PHE f 501 TYR 0.039 0.001 TYR e 600 ARG 0.008 0.000 ARG b 399 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 25428 Ramachandran restraints generated. 12714 Oldfield, 0 Emsley, 12714 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2808 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 391 poor density : 2417 time to evaluate : 8.945 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 64 ARG cc_start: 0.8292 (ttp-110) cc_final: 0.7680 (ttm-80) REVERT: A 69 LEU cc_start: 0.8066 (OUTLIER) cc_final: 0.7862 (tp) REVERT: A 74 MET cc_start: 0.8277 (OUTLIER) cc_final: 0.8049 (ttm) REVERT: A 80 MET cc_start: 0.7898 (mmm) cc_final: 0.7636 (mmm) REVERT: A 354 PHE cc_start: 0.7665 (t80) cc_final: 0.7302 (t80) REVERT: B 37 TYR cc_start: 0.8108 (m-80) cc_final: 0.7408 (m-80) REVERT: B 74 MET cc_start: 0.7939 (mtp) cc_final: 0.7527 (ttm) REVERT: B 116 ILE cc_start: 0.8492 (OUTLIER) cc_final: 0.8236 (tp) REVERT: B 125 SER cc_start: 0.8154 (m) cc_final: 0.7702 (p) REVERT: B 238 GLN cc_start: 0.7944 (tm-30) cc_final: 0.7728 (mp10) REVERT: B 246 LYS cc_start: 0.7510 (tttt) cc_final: 0.7130 (pttm) REVERT: B 247 GLU cc_start: 0.8633 (tt0) cc_final: 0.8396 (mm-30) REVERT: B 382 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7571 (tp30) REVERT: B 442 LEU cc_start: 0.5066 (OUTLIER) cc_final: 0.4716 (mt) REVERT: C 64 ARG cc_start: 0.8358 (ttp-110) cc_final: 0.7701 (mtp85) REVERT: C 155 TYR cc_start: 0.8789 (t80) cc_final: 0.8574 (t80) REVERT: C 225 GLU cc_start: 0.7890 (pm20) cc_final: 0.7622 (pm20) REVERT: C 280 GLU cc_start: 0.8591 (OUTLIER) cc_final: 0.7869 (tp30) REVERT: C 442 LEU cc_start: 0.5570 (OUTLIER) cc_final: 0.5363 (mt) REVERT: C 465 MET cc_start: 0.5906 (ttp) cc_final: 0.5622 (tmm) REVERT: D 69 LEU cc_start: 0.8206 (OUTLIER) cc_final: 0.7945 (tp) REVERT: D 118 MET cc_start: 0.7199 (mmm) cc_final: 0.6835 (mmm) REVERT: D 138 VAL cc_start: 0.6296 (t) cc_final: 0.5882 (p) REVERT: D 192 GLU cc_start: 0.8228 (mm-30) cc_final: 0.7886 (mm-30) REVERT: D 225 GLU cc_start: 0.7879 (mm-30) cc_final: 0.7576 (mm-30) REVERT: D 246 LYS cc_start: 0.7525 (tttt) cc_final: 0.7143 (pttm) REVERT: D 442 LEU cc_start: 0.4917 (OUTLIER) cc_final: 0.4484 (mt) REVERT: E 37 TYR cc_start: 0.8500 (m-80) cc_final: 0.8286 (m-80) REVERT: E 64 ARG cc_start: 0.8288 (ttp-110) cc_final: 0.7686 (ttt-90) REVERT: E 84 MET cc_start: 0.7959 (mtm) cc_final: 0.7672 (mtp) REVERT: E 258 ARG cc_start: 0.8626 (mtm180) cc_final: 0.8334 (mtm-85) REVERT: E 465 MET cc_start: 0.5883 (ttp) cc_final: 0.5376 (tmm) REVERT: F 37 TYR cc_start: 0.8586 (m-80) cc_final: 0.7953 (m-80) REVERT: F 116 ILE cc_start: 0.8081 (tt) cc_final: 0.7836 (tp) REVERT: F 246 LYS cc_start: 0.7013 (tttt) cc_final: 0.6606 (ptpp) REVERT: F 394 GLN cc_start: 0.8298 (tt0) cc_final: 0.8020 (tm-30) REVERT: F 442 LEU cc_start: 0.5452 (OUTLIER) cc_final: 0.5055 (mt) REVERT: G 64 ARG cc_start: 0.8281 (ttp-110) cc_final: 0.7636 (ttm-80) REVERT: G 354 PHE cc_start: 0.7767 (t80) cc_final: 0.7371 (t80) REVERT: G 442 LEU cc_start: 0.5719 (OUTLIER) cc_final: 0.5301 (mt) REVERT: G 443 GLU cc_start: 0.7776 (mt-10) cc_final: 0.7418 (mt-10) REVERT: G 455 MET cc_start: 0.4765 (tpt) cc_final: 0.4141 (tpp) REVERT: G 465 MET cc_start: 0.6216 (ttp) cc_final: 0.5914 (tmm) REVERT: H 37 TYR cc_start: 0.8092 (m-80) cc_final: 0.7312 (m-80) REVERT: H 116 ILE cc_start: 0.8486 (OUTLIER) cc_final: 0.8223 (tp) REVERT: H 125 SER cc_start: 0.8183 (m) cc_final: 0.7749 (p) REVERT: H 142 ASN cc_start: 0.8426 (m-40) cc_final: 0.8178 (m110) REVERT: H 238 GLN cc_start: 0.8219 (tm-30) cc_final: 0.7846 (mp10) REVERT: H 246 LYS cc_start: 0.7670 (tttt) cc_final: 0.7182 (pttm) REVERT: H 247 GLU cc_start: 0.8636 (tt0) cc_final: 0.8391 (mm-30) REVERT: H 442 LEU cc_start: 0.5233 (OUTLIER) cc_final: 0.4831 (mt) REVERT: I 69 LEU cc_start: 0.8114 (OUTLIER) cc_final: 0.7844 (tp) REVERT: I 84 MET cc_start: 0.8121 (pmm) cc_final: 0.7826 (mtp) REVERT: I 254 ILE cc_start: 0.8806 (OUTLIER) cc_final: 0.8504 (tp) REVERT: I 258 ARG cc_start: 0.8033 (ptp90) cc_final: 0.7719 (ptt180) REVERT: I 389 TYR cc_start: 0.8806 (t80) cc_final: 0.8466 (t80) REVERT: I 442 LEU cc_start: 0.5767 (OUTLIER) cc_final: 0.5487 (mt) REVERT: I 443 GLU cc_start: 0.7902 (OUTLIER) cc_final: 0.7552 (mt-10) REVERT: I 465 MET cc_start: 0.5032 (tmm) cc_final: 0.4744 (tmm) REVERT: J 69 LEU cc_start: 0.8168 (OUTLIER) cc_final: 0.7911 (tp) REVERT: J 192 GLU cc_start: 0.8261 (mm-30) cc_final: 0.7904 (mm-30) REVERT: J 225 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7569 (mm-30) REVERT: J 246 LYS cc_start: 0.7570 (tttt) cc_final: 0.7200 (pttm) REVERT: J 254 ILE cc_start: 0.8800 (OUTLIER) cc_final: 0.8396 (tp) REVERT: J 291 MET cc_start: 0.8908 (OUTLIER) cc_final: 0.8666 (mtt) REVERT: J 442 LEU cc_start: 0.4757 (OUTLIER) cc_final: 0.4350 (mt) REVERT: K 37 TYR cc_start: 0.8471 (m-80) cc_final: 0.8254 (m-80) REVERT: K 64 ARG cc_start: 0.8221 (ttp-110) cc_final: 0.7604 (ttt-90) REVERT: K 74 MET cc_start: 0.8083 (OUTLIER) cc_final: 0.7599 (mtp) REVERT: K 258 ARG cc_start: 0.8536 (mtm180) cc_final: 0.8278 (mtm-85) REVERT: K 306 THR cc_start: 0.9212 (OUTLIER) cc_final: 0.8891 (p) REVERT: K 465 MET cc_start: 0.5819 (ttp) cc_final: 0.5334 (tmm) REVERT: L 136 GLN cc_start: 0.8044 (mm110) cc_final: 0.7682 (mm-40) REVERT: L 246 LYS cc_start: 0.6885 (tttt) cc_final: 0.6491 (pttm) REVERT: L 291 MET cc_start: 0.9054 (OUTLIER) cc_final: 0.8659 (mpp) REVERT: L 394 GLN cc_start: 0.8310 (tt0) cc_final: 0.8042 (tm-30) REVERT: L 442 LEU cc_start: 0.5538 (OUTLIER) cc_final: 0.5086 (mt) REVERT: M 47 LEU cc_start: 0.7998 (OUTLIER) cc_final: 0.7725 (tt) REVERT: M 113 PHE cc_start: 0.8616 (m-10) cc_final: 0.8277 (m-10) REVERT: M 148 ASN cc_start: 0.7736 (m110) cc_final: 0.7188 (m-40) REVERT: M 164 GLU cc_start: 0.8347 (OUTLIER) cc_final: 0.8002 (tt0) REVERT: N 111 ASP cc_start: 0.8859 (t0) cc_final: 0.8556 (p0) REVERT: N 147 ASN cc_start: 0.8073 (t0) cc_final: 0.7756 (t0) REVERT: N 157 GLU cc_start: 0.7499 (tp30) cc_final: 0.7166 (tm-30) REVERT: O 148 ASN cc_start: 0.8055 (m110) cc_final: 0.7753 (m-40) REVERT: P 39 ASP cc_start: 0.8399 (m-30) cc_final: 0.8191 (m-30) REVERT: P 53 GLN cc_start: 0.8323 (tm-30) cc_final: 0.8069 (tm-30) REVERT: P 99 ARG cc_start: 0.8230 (OUTLIER) cc_final: 0.7038 (ptp90) REVERT: P 157 GLU cc_start: 0.6929 (tm-30) cc_final: 0.6663 (tm-30) REVERT: P 183 MET cc_start: 0.6668 (mtm) cc_final: 0.6242 (mtm) REVERT: Q 18 ASN cc_start: 0.7807 (t0) cc_final: 0.7501 (t0) REVERT: Q 76 ASN cc_start: 0.8837 (t0) cc_final: 0.8328 (t0) REVERT: Q 148 ASN cc_start: 0.8167 (m110) cc_final: 0.7827 (m110) REVERT: R 14 LEU cc_start: 0.8399 (OUTLIER) cc_final: 0.8070 (tt) REVERT: R 53 GLN cc_start: 0.8093 (tm-30) cc_final: 0.7708 (tm-30) REVERT: R 185 ASP cc_start: 0.8434 (t0) cc_final: 0.7888 (t0) REVERT: S 47 LEU cc_start: 0.7975 (OUTLIER) cc_final: 0.7714 (tt) REVERT: S 113 PHE cc_start: 0.8632 (m-10) cc_final: 0.8256 (m-80) REVERT: S 148 ASN cc_start: 0.7758 (m110) cc_final: 0.7228 (m-40) REVERT: S 164 GLU cc_start: 0.8342 (OUTLIER) cc_final: 0.8021 (tt0) REVERT: T 53 GLN cc_start: 0.8221 (tm-30) cc_final: 0.7798 (tm-30) REVERT: T 85 LEU cc_start: 0.8856 (OUTLIER) cc_final: 0.8628 (mt) REVERT: T 89 SER cc_start: 0.8372 (t) cc_final: 0.8080 (m) REVERT: T 111 ASP cc_start: 0.8897 (t0) cc_final: 0.8601 (p0) REVERT: T 147 ASN cc_start: 0.8105 (t0) cc_final: 0.7815 (t0) REVERT: U 148 ASN cc_start: 0.8085 (m110) cc_final: 0.7702 (m-40) REVERT: V 98 ASN cc_start: 0.7451 (p0) cc_final: 0.7146 (p0) REVERT: V 99 ARG cc_start: 0.8259 (OUTLIER) cc_final: 0.7158 (ptp90) REVERT: V 183 MET cc_start: 0.6663 (mtm) cc_final: 0.6368 (mtm) REVERT: W 53 GLN cc_start: 0.8685 (tm-30) cc_final: 0.8390 (tm-30) REVERT: W 76 ASN cc_start: 0.8817 (t0) cc_final: 0.8337 (t0) REVERT: W 148 ASN cc_start: 0.7646 (m110) cc_final: 0.7410 (m110) REVERT: X 14 LEU cc_start: 0.8308 (OUTLIER) cc_final: 0.7971 (tt) REVERT: X 53 GLN cc_start: 0.7930 (tm-30) cc_final: 0.7564 (tm-30) REVERT: X 185 ASP cc_start: 0.8394 (t0) cc_final: 0.7875 (t0) REVERT: a 78 TYR cc_start: 0.8102 (OUTLIER) cc_final: 0.6551 (t80) REVERT: a 149 ASN cc_start: 0.8107 (p0) cc_final: 0.7580 (p0) REVERT: a 155 ASN cc_start: 0.7056 (m110) cc_final: 0.6739 (m-40) REVERT: a 183 SER cc_start: 0.8789 (t) cc_final: 0.8478 (p) REVERT: a 196 LEU cc_start: 0.8444 (tt) cc_final: 0.8141 (tt) REVERT: a 215 VAL cc_start: 0.8867 (t) cc_final: 0.8537 (p) REVERT: a 229 GLN cc_start: 0.8398 (mt0) cc_final: 0.8055 (mt0) REVERT: a 260 ASN cc_start: 0.7704 (m110) cc_final: 0.7303 (m110) REVERT: a 282 VAL cc_start: 0.8564 (t) cc_final: 0.8351 (p) REVERT: a 334 ASP cc_start: 0.7309 (m-30) cc_final: 0.6947 (m-30) REVERT: a 382 ILE cc_start: 0.7708 (pt) cc_final: 0.7460 (tp) REVERT: a 399 ARG cc_start: 0.7887 (mtp-110) cc_final: 0.7597 (ptp-110) REVERT: a 407 VAL cc_start: 0.8556 (t) cc_final: 0.8231 (m) REVERT: a 421 GLN cc_start: 0.8218 (mp10) cc_final: 0.7769 (mp10) REVERT: a 445 VAL cc_start: 0.8866 (OUTLIER) cc_final: 0.8527 (t) REVERT: a 548 ASN cc_start: 0.8395 (t0) cc_final: 0.7953 (t0) REVERT: a 599 ARG cc_start: 0.7622 (tmt90) cc_final: 0.7112 (ttt-90) REVERT: a 600 TYR cc_start: 0.6343 (t80) cc_final: 0.5972 (t80) REVERT: a 712 ASN cc_start: 0.8316 (t0) cc_final: 0.7925 (t0) REVERT: a 764 ASN cc_start: 0.7720 (m110) cc_final: 0.7477 (m110) REVERT: a 771 ASP cc_start: 0.7674 (m-30) cc_final: 0.7367 (t0) REVERT: b 10 ASN cc_start: 0.7675 (p0) cc_final: 0.7377 (p0) REVERT: b 77 TYR cc_start: 0.7782 (m-80) cc_final: 0.7505 (m-80) REVERT: b 78 TYR cc_start: 0.8322 (OUTLIER) cc_final: 0.5935 (t80) REVERT: b 84 SER cc_start: 0.8652 (t) cc_final: 0.8450 (p) REVERT: b 160 GLN cc_start: 0.8121 (mm110) cc_final: 0.7685 (mm-40) REVERT: b 170 ASN cc_start: 0.8573 (m-40) cc_final: 0.8178 (m-40) REVERT: b 215 VAL cc_start: 0.8645 (t) cc_final: 0.8268 (p) REVERT: b 250 TYR cc_start: 0.8310 (m-80) cc_final: 0.7915 (m-80) REVERT: b 282 VAL cc_start: 0.8235 (t) cc_final: 0.7826 (p) REVERT: b 346 SER cc_start: 0.8601 (p) cc_final: 0.8174 (m) REVERT: b 367 ILE cc_start: 0.8242 (mp) cc_final: 0.7869 (mm) REVERT: b 388 ASP cc_start: 0.8315 (m-30) cc_final: 0.7719 (t0) REVERT: b 407 VAL cc_start: 0.8476 (t) cc_final: 0.8226 (m) REVERT: b 515 LEU cc_start: 0.8398 (mm) cc_final: 0.8120 (mp) REVERT: b 531 LEU cc_start: 0.8244 (tp) cc_final: 0.8016 (mt) REVERT: b 548 ASN cc_start: 0.8416 (t0) cc_final: 0.7915 (t0) REVERT: b 564 ILE cc_start: 0.8389 (pt) cc_final: 0.8126 (pt) REVERT: b 599 ARG cc_start: 0.7879 (ttt-90) cc_final: 0.7312 (ttt-90) REVERT: b 601 THR cc_start: 0.8487 (m) cc_final: 0.8198 (p) REVERT: b 644 GLU cc_start: 0.8464 (mm-30) cc_final: 0.8159 (mm-30) REVERT: b 712 ASN cc_start: 0.8505 (t0) cc_final: 0.8094 (t0) REVERT: c 10 ASN cc_start: 0.7842 (p0) cc_final: 0.7466 (p0) REVERT: c 77 TYR cc_start: 0.7771 (m-80) cc_final: 0.7335 (m-80) REVERT: c 149 ASN cc_start: 0.8073 (p0) cc_final: 0.7717 (p0) REVERT: c 170 ASN cc_start: 0.8613 (OUTLIER) cc_final: 0.8131 (m-40) REVERT: c 183 SER cc_start: 0.8723 (t) cc_final: 0.8389 (p) REVERT: c 285 ASP cc_start: 0.6258 (m-30) cc_final: 0.6038 (m-30) REVERT: c 314 ARG cc_start: 0.8568 (ptm-80) cc_final: 0.7899 (ptm160) REVERT: c 338 ASN cc_start: 0.8784 (t0) cc_final: 0.8559 (t0) REVERT: c 407 VAL cc_start: 0.8367 (t) cc_final: 0.8120 (m) REVERT: c 445 VAL cc_start: 0.8746 (OUTLIER) cc_final: 0.8470 (m) REVERT: c 452 PHE cc_start: 0.8033 (t80) cc_final: 0.7703 (t80) REVERT: c 599 ARG cc_start: 0.7559 (ptm-80) cc_final: 0.6755 (ptm-80) REVERT: c 643 PHE cc_start: 0.7973 (m-80) cc_final: 0.7539 (m-80) REVERT: c 666 MET cc_start: 0.7419 (mmt) cc_final: 0.6761 (mmt) REVERT: c 712 ASN cc_start: 0.8391 (t0) cc_final: 0.7999 (t0) REVERT: c 758 VAL cc_start: 0.8158 (t) cc_final: 0.7875 (m) REVERT: d 149 ASN cc_start: 0.8064 (p0) cc_final: 0.7724 (p0) REVERT: d 155 ASN cc_start: 0.7036 (m110) cc_final: 0.6753 (m-40) REVERT: d 183 SER cc_start: 0.8797 (t) cc_final: 0.8433 (p) REVERT: d 196 LEU cc_start: 0.8449 (tt) cc_final: 0.8072 (tt) REVERT: d 215 VAL cc_start: 0.8749 (t) cc_final: 0.8407 (p) REVERT: d 260 ASN cc_start: 0.7736 (m110) cc_final: 0.7326 (m110) REVERT: d 282 VAL cc_start: 0.8535 (t) cc_final: 0.8317 (p) REVERT: d 334 ASP cc_start: 0.7313 (m-30) cc_final: 0.6975 (m-30) REVERT: d 335 VAL cc_start: 0.8275 (t) cc_final: 0.8056 (m) REVERT: d 445 VAL cc_start: 0.8849 (OUTLIER) cc_final: 0.8528 (t) REVERT: d 474 TYR cc_start: 0.7878 (OUTLIER) cc_final: 0.7580 (m-10) REVERT: d 548 ASN cc_start: 0.8405 (t0) cc_final: 0.7974 (t0) REVERT: d 594 MET cc_start: 0.6918 (mmm) cc_final: 0.6599 (mmm) REVERT: d 599 ARG cc_start: 0.7597 (tmt90) cc_final: 0.7095 (ttt-90) REVERT: d 600 TYR cc_start: 0.6336 (t80) cc_final: 0.5969 (t80) REVERT: d 679 PHE cc_start: 0.5970 (m-80) cc_final: 0.5686 (m-80) REVERT: d 712 ASN cc_start: 0.8331 (t0) cc_final: 0.7883 (t0) REVERT: d 764 ASN cc_start: 0.7621 (m110) cc_final: 0.7392 (m110) REVERT: e 10 ASN cc_start: 0.7834 (p0) cc_final: 0.7459 (p0) REVERT: e 149 ASN cc_start: 0.8102 (p0) cc_final: 0.7672 (p0) REVERT: e 170 ASN cc_start: 0.8635 (OUTLIER) cc_final: 0.8134 (m-40) REVERT: e 183 SER cc_start: 0.8661 (t) cc_final: 0.8335 (p) REVERT: e 308 MET cc_start: 0.7911 (mmt) cc_final: 0.7611 (mmp) REVERT: e 314 ARG cc_start: 0.8565 (ptm-80) cc_final: 0.8022 (ptm160) REVERT: e 407 VAL cc_start: 0.8337 (t) cc_final: 0.8048 (m) REVERT: e 421 GLN cc_start: 0.8042 (mp10) cc_final: 0.7829 (mp10) REVERT: e 445 VAL cc_start: 0.8860 (p) cc_final: 0.8603 (m) REVERT: e 452 PHE cc_start: 0.8037 (t80) cc_final: 0.7675 (t80) REVERT: e 583 ILE cc_start: 0.8271 (mp) cc_final: 0.7739 (tp) REVERT: e 601 THR cc_start: 0.8282 (m) cc_final: 0.8027 (p) REVERT: e 643 PHE cc_start: 0.8023 (m-80) cc_final: 0.7622 (m-80) REVERT: e 712 ASN cc_start: 0.8320 (t0) cc_final: 0.7934 (t0) REVERT: f 10 ASN cc_start: 0.7658 (p0) cc_final: 0.7359 (p0) REVERT: f 62 GLN cc_start: 0.7370 (tp40) cc_final: 0.7091 (tp-100) REVERT: f 78 TYR cc_start: 0.8340 (OUTLIER) cc_final: 0.6068 (t80) REVERT: f 160 GLN cc_start: 0.8150 (mm110) cc_final: 0.7599 (mm-40) REVERT: f 170 ASN cc_start: 0.8565 (m-40) cc_final: 0.8161 (m-40) REVERT: f 215 VAL cc_start: 0.8600 (t) cc_final: 0.8243 (p) REVERT: f 250 TYR cc_start: 0.8292 (m-80) cc_final: 0.7994 (m-80) REVERT: f 252 GLN cc_start: 0.7544 (OUTLIER) cc_final: 0.7299 (tt0) REVERT: f 282 VAL cc_start: 0.8225 (t) cc_final: 0.7804 (p) REVERT: f 346 SER cc_start: 0.8648 (p) cc_final: 0.8179 (m) REVERT: f 367 ILE cc_start: 0.8240 (mp) cc_final: 0.7851 (mm) REVERT: f 388 ASP cc_start: 0.8281 (m-30) cc_final: 0.7728 (t0) REVERT: f 407 VAL cc_start: 0.8523 (t) cc_final: 0.8232 (m) REVERT: f 548 ASN cc_start: 0.8426 (t0) cc_final: 0.7916 (t0) REVERT: f 564 ILE cc_start: 0.8377 (pt) cc_final: 0.8099 (pt) REVERT: f 594 MET cc_start: 0.7035 (mmm) cc_final: 0.6060 (mtp) REVERT: f 599 ARG cc_start: 0.7887 (ttt-90) cc_final: 0.7146 (ttt-90) REVERT: f 601 THR cc_start: 0.8400 (m) cc_final: 0.8062 (p) REVERT: f 639 LYS cc_start: 0.7311 (ttmm) cc_final: 0.7091 (ttpp) REVERT: f 644 GLU cc_start: 0.8500 (mm-30) cc_final: 0.8163 (mm-30) REVERT: f 666 MET cc_start: 0.7619 (mmt) cc_final: 0.6819 (mmt) REVERT: f 712 ASN cc_start: 0.8452 (t0) cc_final: 0.8245 (t0) REVERT: f 723 GLN cc_start: 0.7994 (mm-40) cc_final: 0.7727 (mm-40) outliers start: 391 outliers final: 295 residues processed: 2606 average time/residue: 0.8559 time to fit residues: 3959.7613 Evaluate side-chains 2701 residues out of total 10956 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 338 poor density : 2363 time to evaluate : 8.924 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 69 LEU Chi-restraints excluded: chain A residue 74 MET Chi-restraints excluded: chain A residue 147 LEU Chi-restraints excluded: chain A residue 154 ASN Chi-restraints excluded: chain A residue 163 LEU Chi-restraints excluded: chain A residue 294 SER Chi-restraints excluded: chain A residue 358 LEU Chi-restraints excluded: chain A residue 374 ILE Chi-restraints excluded: chain B residue 80 MET Chi-restraints excluded: chain B residue 84 MET Chi-restraints excluded: chain B residue 88 ILE Chi-restraints excluded: chain B residue 116 ILE Chi-restraints excluded: chain B residue 128 VAL Chi-restraints excluded: chain B residue 147 LEU Chi-restraints excluded: chain B residue 154 ASN Chi-restraints excluded: chain B residue 163 LEU Chi-restraints excluded: chain B residue 173 PHE Chi-restraints excluded: chain B residue 254 ILE Chi-restraints excluded: chain B residue 267 SER Chi-restraints excluded: chain B residue 289 MET Chi-restraints excluded: chain B residue 294 SER Chi-restraints excluded: chain B residue 305 ILE Chi-restraints excluded: chain B residue 320 VAL Chi-restraints excluded: chain B residue 442 LEU Chi-restraints excluded: chain B residue 465 MET Chi-restraints excluded: chain C residue 69 LEU Chi-restraints excluded: chain C residue 74 MET Chi-restraints excluded: chain C residue 163 LEU Chi-restraints excluded: chain C residue 173 PHE Chi-restraints excluded: chain C residue 217 ILE Chi-restraints excluded: chain C residue 219 LEU Chi-restraints excluded: chain C residue 280 GLU Chi-restraints excluded: chain C residue 282 LEU Chi-restraints excluded: chain C residue 354 PHE Chi-restraints excluded: chain C residue 358 LEU Chi-restraints excluded: chain C residue 442 LEU Chi-restraints excluded: chain D residue 55 GLN Chi-restraints excluded: chain D residue 69 LEU Chi-restraints excluded: chain D residue 80 MET Chi-restraints excluded: chain D residue 88 ILE Chi-restraints excluded: chain D residue 128 VAL Chi-restraints excluded: chain D residue 139 VAL Chi-restraints excluded: chain D residue 147 LEU Chi-restraints excluded: chain D residue 173 PHE Chi-restraints excluded: chain D residue 237 VAL Chi-restraints excluded: chain D residue 254 ILE Chi-restraints excluded: chain D residue 267 SER Chi-restraints excluded: chain D residue 305 ILE Chi-restraints excluded: chain D residue 307 GLN Chi-restraints excluded: chain D residue 320 VAL Chi-restraints excluded: chain D residue 392 LEU Chi-restraints excluded: chain D residue 442 LEU Chi-restraints excluded: chain E residue 51 SER Chi-restraints excluded: chain E residue 74 MET Chi-restraints excluded: chain E residue 118 MET Chi-restraints excluded: chain E residue 139 VAL Chi-restraints excluded: chain E residue 147 LEU Chi-restraints excluded: chain E residue 163 LEU Chi-restraints excluded: chain E residue 219 LEU Chi-restraints excluded: chain E residue 294 SER Chi-restraints excluded: chain E residue 300 VAL Chi-restraints excluded: chain E residue 348 ILE Chi-restraints excluded: chain E residue 388 VAL Chi-restraints excluded: chain F residue 128 VAL Chi-restraints excluded: chain F residue 147 LEU Chi-restraints excluded: chain F residue 163 LEU Chi-restraints excluded: chain F residue 167 VAL Chi-restraints excluded: chain F residue 173 PHE Chi-restraints excluded: chain F residue 267 SER Chi-restraints excluded: chain F residue 320 VAL Chi-restraints excluded: chain F residue 326 ASP Chi-restraints excluded: chain F residue 380 GLU Chi-restraints excluded: chain F residue 442 LEU Chi-restraints excluded: chain F residue 465 MET Chi-restraints excluded: chain G residue 69 LEU Chi-restraints excluded: chain G residue 147 LEU Chi-restraints excluded: chain G residue 154 ASN Chi-restraints excluded: chain G residue 163 LEU Chi-restraints excluded: chain G residue 235 MET Chi-restraints excluded: chain G residue 294 SER Chi-restraints excluded: chain G residue 358 LEU Chi-restraints excluded: chain G residue 439 LEU Chi-restraints excluded: chain G residue 442 LEU Chi-restraints excluded: chain H residue 55 GLN Chi-restraints excluded: chain H residue 88 ILE Chi-restraints excluded: chain H residue 116 ILE Chi-restraints excluded: chain H residue 128 VAL Chi-restraints excluded: chain H residue 147 LEU Chi-restraints excluded: chain H residue 163 LEU Chi-restraints excluded: chain H residue 173 PHE Chi-restraints excluded: chain H residue 254 ILE Chi-restraints excluded: chain H residue 267 SER Chi-restraints excluded: chain H residue 289 MET Chi-restraints excluded: chain H residue 294 SER Chi-restraints excluded: chain H residue 305 ILE Chi-restraints excluded: chain H residue 320 VAL Chi-restraints excluded: chain H residue 442 LEU Chi-restraints excluded: chain H residue 466 ILE Chi-restraints excluded: chain I residue 69 LEU Chi-restraints excluded: chain I residue 139 VAL Chi-restraints excluded: chain I residue 154 ASN Chi-restraints excluded: chain I residue 162 ARG Chi-restraints excluded: chain I residue 163 LEU Chi-restraints excluded: chain I residue 173 PHE Chi-restraints excluded: chain I residue 217 ILE Chi-restraints excluded: chain I residue 254 ILE Chi-restraints excluded: chain I residue 352 LEU Chi-restraints excluded: chain I residue 358 LEU Chi-restraints excluded: chain I residue 430 LEU Chi-restraints excluded: chain I residue 442 LEU Chi-restraints excluded: chain I residue 443 GLU Chi-restraints excluded: chain J residue 6 THR Chi-restraints excluded: chain J residue 55 GLN Chi-restraints excluded: chain J residue 69 LEU Chi-restraints excluded: chain J residue 88 ILE Chi-restraints excluded: chain J residue 128 VAL Chi-restraints excluded: chain J residue 139 VAL Chi-restraints excluded: chain J residue 147 LEU Chi-restraints excluded: chain J residue 163 LEU Chi-restraints excluded: chain J residue 173 PHE Chi-restraints excluded: chain J residue 237 VAL Chi-restraints excluded: chain J residue 254 ILE Chi-restraints excluded: chain J residue 291 MET Chi-restraints excluded: chain J residue 305 ILE Chi-restraints excluded: chain J residue 320 VAL Chi-restraints excluded: chain J residue 392 LEU Chi-restraints excluded: chain J residue 442 LEU Chi-restraints excluded: chain K residue 74 MET Chi-restraints excluded: chain K residue 147 LEU Chi-restraints excluded: chain K residue 163 LEU Chi-restraints excluded: chain K residue 300 VAL Chi-restraints excluded: chain K residue 306 THR Chi-restraints excluded: chain K residue 307 GLN Chi-restraints excluded: chain K residue 320 VAL Chi-restraints excluded: chain K residue 388 VAL Chi-restraints excluded: chain L residue 88 ILE Chi-restraints excluded: chain L residue 147 LEU Chi-restraints excluded: chain L residue 163 LEU Chi-restraints excluded: chain L residue 173 PHE Chi-restraints excluded: chain L residue 291 MET Chi-restraints excluded: chain L residue 305 ILE Chi-restraints excluded: chain L residue 320 VAL Chi-restraints excluded: chain L residue 392 LEU Chi-restraints excluded: chain L residue 442 LEU Chi-restraints excluded: chain M residue 47 LEU Chi-restraints excluded: chain M residue 54 ILE Chi-restraints excluded: chain M residue 78 ILE Chi-restraints excluded: chain M residue 85 LEU Chi-restraints excluded: chain M residue 103 VAL Chi-restraints excluded: chain M residue 128 ASP Chi-restraints excluded: chain M residue 164 GLU Chi-restraints excluded: chain M residue 184 LEU Chi-restraints excluded: chain N residue 14 LEU Chi-restraints excluded: chain N residue 29 VAL Chi-restraints excluded: chain N residue 67 ILE Chi-restraints excluded: chain N residue 78 ILE Chi-restraints excluded: chain N residue 88 MET Chi-restraints excluded: chain N residue 103 VAL Chi-restraints excluded: chain N residue 121 ILE Chi-restraints excluded: chain N residue 175 GLU Chi-restraints excluded: chain N residue 190 THR Chi-restraints excluded: chain N residue 191 SER Chi-restraints excluded: chain O residue 78 ILE Chi-restraints excluded: chain O residue 79 VAL Chi-restraints excluded: chain O residue 85 LEU Chi-restraints excluded: chain O residue 118 THR Chi-restraints excluded: chain P residue 85 LEU Chi-restraints excluded: chain P residue 99 ARG Chi-restraints excluded: chain P residue 124 LEU Chi-restraints excluded: chain P residue 184 LEU Chi-restraints excluded: chain Q residue 14 LEU Chi-restraints excluded: chain Q residue 54 ILE Chi-restraints excluded: chain Q residue 67 ILE Chi-restraints excluded: chain Q residue 78 ILE Chi-restraints excluded: chain Q residue 85 LEU Chi-restraints excluded: chain Q residue 103 VAL Chi-restraints excluded: chain Q residue 118 THR Chi-restraints excluded: chain Q residue 124 LEU Chi-restraints excluded: chain Q residue 126 ASP Chi-restraints excluded: chain R residue 9 GLU Chi-restraints excluded: chain R residue 14 LEU Chi-restraints excluded: chain R residue 78 ILE Chi-restraints excluded: chain S residue 47 LEU Chi-restraints excluded: chain S residue 54 ILE Chi-restraints excluded: chain S residue 78 ILE Chi-restraints excluded: chain S residue 85 LEU Chi-restraints excluded: chain S residue 103 VAL Chi-restraints excluded: chain S residue 128 ASP Chi-restraints excluded: chain S residue 164 GLU Chi-restraints excluded: chain T residue 9 GLU Chi-restraints excluded: chain T residue 14 LEU Chi-restraints excluded: chain T residue 29 VAL Chi-restraints excluded: chain T residue 78 ILE Chi-restraints excluded: chain T residue 85 LEU Chi-restraints excluded: chain T residue 99 ARG Chi-restraints excluded: chain T residue 103 VAL Chi-restraints excluded: chain U residue 68 THR Chi-restraints excluded: chain U residue 78 ILE Chi-restraints excluded: chain U residue 79 VAL Chi-restraints excluded: chain U residue 85 LEU Chi-restraints excluded: chain U residue 118 THR Chi-restraints excluded: chain V residue 14 LEU Chi-restraints excluded: chain V residue 85 LEU Chi-restraints excluded: chain V residue 99 ARG Chi-restraints excluded: chain V residue 124 LEU Chi-restraints excluded: chain W residue 14 LEU Chi-restraints excluded: chain W residue 54 ILE Chi-restraints excluded: chain W residue 78 ILE Chi-restraints excluded: chain W residue 79 VAL Chi-restraints excluded: chain W residue 85 LEU Chi-restraints excluded: chain W residue 103 VAL Chi-restraints excluded: chain W residue 133 CYS Chi-restraints excluded: chain W residue 176 MET Chi-restraints excluded: chain W residue 184 LEU Chi-restraints excluded: chain X residue 9 GLU Chi-restraints excluded: chain X residue 14 LEU Chi-restraints excluded: chain X residue 78 ILE Chi-restraints excluded: chain a residue 22 LEU Chi-restraints excluded: chain a residue 68 LEU Chi-restraints excluded: chain a residue 78 TYR Chi-restraints excluded: chain a residue 147 ASN Chi-restraints excluded: chain a residue 166 ILE Chi-restraints excluded: chain a residue 188 VAL Chi-restraints excluded: chain a residue 204 MET Chi-restraints excluded: chain a residue 210 ASP Chi-restraints excluded: chain a residue 232 SER Chi-restraints excluded: chain a residue 243 LEU Chi-restraints excluded: chain a residue 252 GLN Chi-restraints excluded: chain a residue 270 VAL Chi-restraints excluded: chain a residue 275 LYS Chi-restraints excluded: chain a residue 295 LEU Chi-restraints excluded: chain a residue 445 VAL Chi-restraints excluded: chain a residue 482 VAL Chi-restraints excluded: chain a residue 531 LEU Chi-restraints excluded: chain a residue 616 ILE Chi-restraints excluded: chain a residue 695 THR Chi-restraints excluded: chain a residue 730 THR Chi-restraints excluded: chain a residue 788 LEU Chi-restraints excluded: chain b residue 8 ILE Chi-restraints excluded: chain b residue 22 LEU Chi-restraints excluded: chain b residue 29 SER Chi-restraints excluded: chain b residue 78 TYR Chi-restraints excluded: chain b residue 147 ASN Chi-restraints excluded: chain b residue 188 VAL Chi-restraints excluded: chain b residue 210 ASP Chi-restraints excluded: chain b residue 231 ASP Chi-restraints excluded: chain b residue 232 SER Chi-restraints excluded: chain b residue 243 LEU Chi-restraints excluded: chain b residue 267 VAL Chi-restraints excluded: chain b residue 294 THR Chi-restraints excluded: chain b residue 295 LEU Chi-restraints excluded: chain b residue 445 VAL Chi-restraints excluded: chain b residue 478 ASP Chi-restraints excluded: chain b residue 557 ILE Chi-restraints excluded: chain b residue 565 LEU Chi-restraints excluded: chain b residue 616 ILE Chi-restraints excluded: chain b residue 621 ILE Chi-restraints excluded: chain b residue 632 THR Chi-restraints excluded: chain b residue 687 THR Chi-restraints excluded: chain b residue 695 THR Chi-restraints excluded: chain b residue 730 THR Chi-restraints excluded: chain c residue 8 ILE Chi-restraints excluded: chain c residue 22 LEU Chi-restraints excluded: chain c residue 78 TYR Chi-restraints excluded: chain c residue 133 VAL Chi-restraints excluded: chain c residue 167 VAL Chi-restraints excluded: chain c residue 170 ASN Chi-restraints excluded: chain c residue 214 ASN Chi-restraints excluded: chain c residue 232 SER Chi-restraints excluded: chain c residue 392 ASP Chi-restraints excluded: chain c residue 403 LEU Chi-restraints excluded: chain c residue 431 THR Chi-restraints excluded: chain c residue 445 VAL Chi-restraints excluded: chain c residue 482 VAL Chi-restraints excluded: chain c residue 488 ILE Chi-restraints excluded: chain c residue 568 GLU Chi-restraints excluded: chain c residue 687 THR Chi-restraints excluded: chain c residue 721 GLU Chi-restraints excluded: chain c residue 730 THR Chi-restraints excluded: chain c residue 788 LEU Chi-restraints excluded: chain d residue 22 LEU Chi-restraints excluded: chain d residue 68 LEU Chi-restraints excluded: chain d residue 133 VAL Chi-restraints excluded: chain d residue 161 TYR Chi-restraints excluded: chain d residue 166 ILE Chi-restraints excluded: chain d residue 188 VAL Chi-restraints excluded: chain d residue 204 MET Chi-restraints excluded: chain d residue 232 SER Chi-restraints excluded: chain d residue 243 LEU Chi-restraints excluded: chain d residue 252 GLN Chi-restraints excluded: chain d residue 270 VAL Chi-restraints excluded: chain d residue 295 LEU Chi-restraints excluded: chain d residue 445 VAL Chi-restraints excluded: chain d residue 474 TYR Chi-restraints excluded: chain d residue 482 VAL Chi-restraints excluded: chain d residue 531 LEU Chi-restraints excluded: chain d residue 616 ILE Chi-restraints excluded: chain d residue 695 THR Chi-restraints excluded: chain d residue 717 ASP Chi-restraints excluded: chain d residue 730 THR Chi-restraints excluded: chain d residue 788 LEU Chi-restraints excluded: chain e residue 8 ILE Chi-restraints excluded: chain e residue 22 LEU Chi-restraints excluded: chain e residue 78 TYR Chi-restraints excluded: chain e residue 133 VAL Chi-restraints excluded: chain e residue 167 VAL Chi-restraints excluded: chain e residue 170 ASN Chi-restraints excluded: chain e residue 232 SER Chi-restraints excluded: chain e residue 237 ASP Chi-restraints excluded: chain e residue 388 ASP Chi-restraints excluded: chain e residue 403 LEU Chi-restraints excluded: chain e residue 478 ASP Chi-restraints excluded: chain e residue 482 VAL Chi-restraints excluded: chain e residue 488 ILE Chi-restraints excluded: chain e residue 568 GLU Chi-restraints excluded: chain e residue 687 THR Chi-restraints excluded: chain e residue 695 THR Chi-restraints excluded: chain e residue 721 GLU Chi-restraints excluded: chain e residue 788 LEU Chi-restraints excluded: chain f residue 8 ILE Chi-restraints excluded: chain f residue 22 LEU Chi-restraints excluded: chain f residue 29 SER Chi-restraints excluded: chain f residue 78 TYR Chi-restraints excluded: chain f residue 196 LEU Chi-restraints excluded: chain f residue 231 ASP Chi-restraints excluded: chain f residue 232 SER Chi-restraints excluded: chain f residue 252 GLN Chi-restraints excluded: chain f residue 267 VAL Chi-restraints excluded: chain f residue 295 LEU Chi-restraints excluded: chain f residue 445 VAL Chi-restraints excluded: chain f residue 478 ASP Chi-restraints excluded: chain f residue 488 ILE Chi-restraints excluded: chain f residue 565 LEU Chi-restraints excluded: chain f residue 616 ILE Chi-restraints excluded: chain f residue 632 THR Chi-restraints excluded: chain f residue 687 THR Chi-restraints excluded: chain f residue 695 THR Chi-restraints excluded: chain f residue 730 THR Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1272 random chunks: chunk 801 optimal weight: 0.8980 chunk 1074 optimal weight: 1.9990 chunk 309 optimal weight: 10.0000 chunk 930 optimal weight: 0.8980 chunk 148 optimal weight: 1.9990 chunk 280 optimal weight: 2.9990 chunk 1010 optimal weight: 2.9990 chunk 422 optimal weight: 10.0000 chunk 1037 optimal weight: 6.9990 chunk 127 optimal weight: 2.9990 chunk 186 optimal weight: 5.9990 overall best weight: 1.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** B 81 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 81 GLN ** E 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 142 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 281 ASN ** I 169 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 175 ASN ** I 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 175 ASN ** J 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 136 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 178 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 62 ASN ** M 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 51 ASN N 62 ASN ** O 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 62 ASN ** Q 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 18 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** T 42 ASN ** U 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 148 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 147 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** b 27 GLN ** b 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 190 ASN ** c 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** c 760 ASN ** d 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 102 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 190 ASN ** e 538 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** f 27 GLN ** f 570 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3759 r_free = 0.3759 target = 0.136051 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3470 r_free = 0.3470 target = 0.114226 restraints weight = 162984.399| |-----------------------------------------------------------------------------| r_work (start): 0.3451 rms_B_bonded: 2.34 r_work: 0.3352 rms_B_bonded: 2.60 restraints_weight: 0.5000 r_work: 0.3216 rms_B_bonded: 4.54 restraints_weight: 0.2500 r_work (final): 0.3216 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3218 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3218 r_free = 0.3218 target_work(ls_wunit_k1) = 0.094 | | occupancies: max = 1.00 min = 0.10 number of occupancies < 0.1: 0 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.3192 r_free = 0.3192 target_work(ls_wunit_k1) = 0.092 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 1154 | |-----------------------------------------------------------------------------| r_final: 0.3192 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7760 moved from start: 0.4336 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.148 103050 Z= 0.294 Angle : 0.729 16.748 139794 Z= 0.363 Chirality : 0.047 0.293 15390 Planarity : 0.004 0.065 18420 Dihedral : 5.730 59.479 14196 Min Nonbonded Distance : 2.105 Molprobity Statistics. All-atom Clashscore : 14.63 Ramachandran Plot: Outliers : 0.09 % Allowed : 9.64 % Favored : 90.28 % Rotamer: Outliers : 3.56 % Allowed : 23.00 % Favored : 73.44 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.07 % 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: -1.49 (0.07), residues: 12714 helix: 1.30 (0.09), residues: 3528 sheet: -0.96 (0.10), residues: 2694 loop : -2.41 (0.07), residues: 6492 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.028 0.002 TRP I 58 HIS 0.009 0.001 HIS f 221 PHE 0.036 0.002 PHE X 151 TYR 0.037 0.002 TYR A 272 ARG 0.009 0.000 ARG U 196 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 53528.86 seconds wall clock time: 923 minutes 43.22 seconds (55423.22 seconds total)