Starting phenix.real_space_refine on Fri Mar 15 23:19:02 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rwx_10045/03_2024/6rwx_10045.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rwx_10045/03_2024/6rwx_10045.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.55 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rwx_10045/03_2024/6rwx_10045.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rwx_10045/03_2024/6rwx_10045.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rwx_10045/03_2024/6rwx_10045.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6rwx_10045/03_2024/6rwx_10045.pdb" } resolution = 3.55 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= 0.000 sd= 0.012 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 168 5.16 5 C 45024 2.51 5 N 12048 2.21 5 O 13728 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "S ARG 161": "NH1" <-> "NH2" Residue "S ARG 208": "NH1" <-> "NH2" Residue "S ARG 216": "NH1" <-> "NH2" Residue "S ARG 306": "NH1" <-> "NH2" Residue "T ARG 161": "NH1" <-> "NH2" Residue "T ARG 208": "NH1" <-> "NH2" Residue "T ARG 216": "NH1" <-> "NH2" Residue "T ARG 306": "NH1" <-> "NH2" Residue "R ARG 161": "NH1" <-> "NH2" Residue "R ARG 208": "NH1" <-> "NH2" Residue "R ARG 216": "NH1" <-> "NH2" Residue "R ARG 306": "NH1" <-> "NH2" Residue "Q ARG 161": "NH1" <-> "NH2" Residue "Q ARG 208": "NH1" <-> "NH2" Residue "Q ARG 216": "NH1" <-> "NH2" Residue "Q ARG 306": "NH1" <-> "NH2" Residue "P ARG 161": "NH1" <-> "NH2" Residue "P ARG 208": "NH1" <-> "NH2" Residue "P ARG 216": "NH1" <-> "NH2" Residue "P ARG 306": "NH1" <-> "NH2" Residue "O ARG 161": "NH1" <-> "NH2" Residue "O ARG 208": "NH1" <-> "NH2" Residue "O ARG 216": "NH1" <-> "NH2" Residue "O ARG 306": "NH1" <-> "NH2" Residue "N ARG 161": "NH1" <-> "NH2" Residue "N ARG 208": "NH1" <-> "NH2" Residue "N ARG 216": "NH1" <-> "NH2" Residue "N ARG 306": "NH1" <-> "NH2" Residue "M ARG 161": "NH1" <-> "NH2" Residue "M ARG 208": "NH1" <-> "NH2" Residue "M ARG 216": "NH1" <-> "NH2" Residue "M ARG 306": "NH1" <-> "NH2" Residue "L ARG 161": "NH1" <-> "NH2" Residue "L ARG 208": "NH1" <-> "NH2" Residue "L ARG 216": "NH1" <-> "NH2" Residue "L ARG 306": "NH1" <-> "NH2" Residue "K ARG 161": "NH1" <-> "NH2" Residue "K ARG 208": "NH1" <-> "NH2" Residue "K ARG 216": "NH1" <-> "NH2" Residue "K ARG 306": "NH1" <-> "NH2" Residue "J ARG 161": "NH1" <-> "NH2" Residue "J ARG 208": "NH1" <-> "NH2" Residue "J ARG 216": "NH1" <-> "NH2" Residue "J ARG 306": "NH1" <-> "NH2" Residue "I ARG 161": "NH1" <-> "NH2" Residue "I ARG 208": "NH1" <-> "NH2" Residue "I ARG 216": "NH1" <-> "NH2" Residue "I ARG 306": "NH1" <-> "NH2" Residue "H ARG 161": "NH1" <-> "NH2" Residue "H ARG 208": "NH1" <-> "NH2" Residue "H ARG 216": "NH1" <-> "NH2" Residue "H ARG 306": "NH1" <-> "NH2" Residue "G ARG 161": "NH1" <-> "NH2" Residue "G ARG 208": "NH1" <-> "NH2" Residue "G ARG 216": "NH1" <-> "NH2" Residue "G ARG 306": "NH1" <-> "NH2" Residue "F ARG 161": "NH1" <-> "NH2" Residue "F ARG 208": "NH1" <-> "NH2" Residue "F ARG 216": "NH1" <-> "NH2" Residue "F ARG 306": "NH1" <-> "NH2" Residue "E ARG 161": "NH1" <-> "NH2" Residue "E ARG 208": "NH1" <-> "NH2" Residue "E ARG 216": "NH1" <-> "NH2" Residue "E ARG 306": "NH1" <-> "NH2" Residue "D ARG 161": "NH1" <-> "NH2" Residue "D ARG 208": "NH1" <-> "NH2" Residue "D ARG 216": "NH1" <-> "NH2" Residue "D ARG 306": "NH1" <-> "NH2" Residue "C ARG 161": "NH1" <-> "NH2" Residue "C ARG 208": "NH1" <-> "NH2" Residue "C ARG 216": "NH1" <-> "NH2" Residue "C ARG 306": "NH1" <-> "NH2" Residue "B ARG 161": "NH1" <-> "NH2" Residue "B ARG 208": "NH1" <-> "NH2" Residue "B ARG 216": "NH1" <-> "NH2" Residue "B ARG 306": "NH1" <-> "NH2" Residue "A ARG 161": "NH1" <-> "NH2" Residue "A ARG 208": "NH1" <-> "NH2" Residue "A ARG 216": "NH1" <-> "NH2" Residue "A ARG 306": "NH1" <-> "NH2" Residue "W ARG 161": "NH1" <-> "NH2" Residue "W ARG 208": "NH1" <-> "NH2" Residue "W ARG 216": "NH1" <-> "NH2" Residue "W ARG 306": "NH1" <-> "NH2" Residue "V ARG 161": "NH1" <-> "NH2" Residue "V ARG 208": "NH1" <-> "NH2" Residue "V ARG 216": "NH1" <-> "NH2" Residue "V ARG 306": "NH1" <-> "NH2" Residue "U ARG 161": "NH1" <-> "NH2" Residue "U ARG 208": "NH1" <-> "NH2" Residue "U ARG 216": "NH1" <-> "NH2" Residue "U ARG 306": "NH1" <-> "NH2" Residue "X ARG 161": "NH1" <-> "NH2" Residue "X ARG 208": "NH1" <-> "NH2" Residue "X ARG 216": "NH1" <-> "NH2" Residue "X ARG 306": "NH1" <-> "NH2" Residue "a ARG 21": "NH1" <-> "NH2" Residue "a ARG 31": "NH1" <-> "NH2" Residue "a ARG 48": "NH1" <-> "NH2" Residue "a ARG 74": "NH1" <-> "NH2" Residue "a ARG 83": "NH1" <-> "NH2" Residue "a TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "b ARG 21": "NH1" <-> "NH2" Residue "b ARG 31": "NH1" <-> "NH2" Residue "b ARG 48": "NH1" <-> "NH2" Residue "b ARG 74": "NH1" <-> "NH2" Residue "b ARG 83": "NH1" <-> "NH2" Residue "b TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "c ARG 21": "NH1" <-> "NH2" Residue "c ARG 31": "NH1" <-> "NH2" Residue "c ARG 48": "NH1" <-> "NH2" Residue "c ARG 74": "NH1" <-> "NH2" Residue "c ARG 83": "NH1" <-> "NH2" Residue "c TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "d ARG 21": "NH1" <-> "NH2" Residue "d ARG 31": "NH1" <-> "NH2" Residue "d ARG 48": "NH1" <-> "NH2" Residue "d ARG 74": "NH1" <-> "NH2" Residue "d ARG 83": "NH1" <-> "NH2" Residue "d TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "e ARG 21": "NH1" <-> "NH2" Residue "e ARG 31": "NH1" <-> "NH2" Residue "e ARG 48": "NH1" <-> "NH2" Residue "e ARG 74": "NH1" <-> "NH2" Residue "e ARG 83": "NH1" <-> "NH2" Residue "e TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "f ARG 21": "NH1" <-> "NH2" Residue "f ARG 31": "NH1" <-> "NH2" Residue "f ARG 48": "NH1" <-> "NH2" Residue "f ARG 74": "NH1" <-> "NH2" Residue "f ARG 83": "NH1" <-> "NH2" Residue "f TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "g ARG 21": "NH1" <-> "NH2" Residue "g ARG 31": "NH1" <-> "NH2" Residue "g ARG 48": "NH1" <-> "NH2" Residue "g ARG 74": "NH1" <-> "NH2" Residue "g ARG 83": "NH1" <-> "NH2" Residue "g TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "h ARG 21": "NH1" <-> "NH2" Residue "h ARG 31": "NH1" <-> "NH2" Residue "h ARG 48": "NH1" <-> "NH2" Residue "h ARG 74": "NH1" <-> "NH2" Residue "h ARG 83": "NH1" <-> "NH2" Residue "h TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "i ARG 21": "NH1" <-> "NH2" Residue "i ARG 31": "NH1" <-> "NH2" Residue "i ARG 48": "NH1" <-> "NH2" Residue "i ARG 74": "NH1" <-> "NH2" Residue "i ARG 83": "NH1" <-> "NH2" Residue "i TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "j ARG 21": "NH1" <-> "NH2" Residue "j ARG 31": "NH1" <-> "NH2" Residue "j ARG 48": "NH1" <-> "NH2" Residue "j ARG 74": "NH1" <-> "NH2" Residue "j ARG 83": "NH1" <-> "NH2" Residue "j TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "k ARG 21": "NH1" <-> "NH2" Residue "k ARG 31": "NH1" <-> "NH2" Residue "k ARG 48": "NH1" <-> "NH2" Residue "k ARG 74": "NH1" <-> "NH2" Residue "k ARG 83": "NH1" <-> "NH2" Residue "k TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "l ARG 21": "NH1" <-> "NH2" Residue "l ARG 31": "NH1" <-> "NH2" Residue "l ARG 48": "NH1" <-> "NH2" Residue "l ARG 74": "NH1" <-> "NH2" Residue "l ARG 83": "NH1" <-> "NH2" Residue "l TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "m ARG 21": "NH1" <-> "NH2" Residue "m ARG 31": "NH1" <-> "NH2" Residue "m ARG 48": "NH1" <-> "NH2" Residue "m ARG 74": "NH1" <-> "NH2" Residue "m ARG 83": "NH1" <-> "NH2" Residue "m TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "n ARG 21": "NH1" <-> "NH2" Residue "n ARG 31": "NH1" <-> "NH2" Residue "n ARG 48": "NH1" <-> "NH2" Residue "n ARG 74": "NH1" <-> "NH2" Residue "n ARG 83": "NH1" <-> "NH2" Residue "n TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "o ARG 21": "NH1" <-> "NH2" Residue "o ARG 31": "NH1" <-> "NH2" Residue "o ARG 48": "NH1" <-> "NH2" Residue "o ARG 74": "NH1" <-> "NH2" Residue "o ARG 83": "NH1" <-> "NH2" Residue "o TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "p ARG 21": "NH1" <-> "NH2" Residue "p ARG 31": "NH1" <-> "NH2" Residue "p ARG 48": "NH1" <-> "NH2" Residue "p ARG 74": "NH1" <-> "NH2" Residue "p ARG 83": "NH1" <-> "NH2" Residue "p TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "q ARG 21": "NH1" <-> "NH2" Residue "q ARG 31": "NH1" <-> "NH2" Residue "q ARG 48": "NH1" <-> "NH2" Residue "q ARG 74": "NH1" <-> "NH2" Residue "q ARG 83": "NH1" <-> "NH2" Residue "q TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "r ARG 21": "NH1" <-> "NH2" Residue "r ARG 31": "NH1" <-> "NH2" Residue "r ARG 48": "NH1" <-> "NH2" Residue "r ARG 74": "NH1" <-> "NH2" Residue "r ARG 83": "NH1" <-> "NH2" Residue "r TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "s ARG 21": "NH1" <-> "NH2" Residue "s ARG 31": "NH1" <-> "NH2" Residue "s ARG 48": "NH1" <-> "NH2" Residue "s ARG 74": "NH1" <-> "NH2" Residue "s ARG 83": "NH1" <-> "NH2" Residue "s TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "t ARG 21": "NH1" <-> "NH2" Residue "t ARG 31": "NH1" <-> "NH2" Residue "t ARG 48": "NH1" <-> "NH2" Residue "t ARG 74": "NH1" <-> "NH2" Residue "t ARG 83": "NH1" <-> "NH2" Residue "t TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "u ARG 21": "NH1" <-> "NH2" Residue "u ARG 31": "NH1" <-> "NH2" Residue "u ARG 48": "NH1" <-> "NH2" Residue "u ARG 74": "NH1" <-> "NH2" Residue "u ARG 83": "NH1" <-> "NH2" Residue "u TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "v ARG 21": "NH1" <-> "NH2" Residue "v ARG 31": "NH1" <-> "NH2" Residue "v ARG 48": "NH1" <-> "NH2" Residue "v ARG 74": "NH1" <-> "NH2" Residue "v ARG 83": "NH1" <-> "NH2" Residue "v TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "w ARG 21": "NH1" <-> "NH2" Residue "w ARG 31": "NH1" <-> "NH2" Residue "w ARG 48": "NH1" <-> "NH2" Residue "w ARG 74": "NH1" <-> "NH2" Residue "w ARG 83": "NH1" <-> "NH2" Residue "w TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Residue "x ARG 21": "NH1" <-> "NH2" Residue "x ARG 31": "NH1" <-> "NH2" Residue "x ARG 48": "NH1" <-> "NH2" Residue "x ARG 74": "NH1" <-> "NH2" Residue "x ARG 83": "NH1" <-> "NH2" Residue "x TYR 133": "CD1" <-> "CD2" "CE1" <-> "CE2" Time to flip residues: 0.16s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 70968 Number of models: 1 Model: "" Number of chains: 48 Chain: "S" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "T" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "R" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "Q" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "P" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "O" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "N" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "M" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "L" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "K" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "J" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "I" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "H" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "G" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "F" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "E" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "D" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "C" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "B" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "A" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "W" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "V" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "U" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "X" Number of atoms: 1554 Number of conformers: 1 Conformer: "" Number of residues, atoms: 189, 1554 Classifications: {'peptide': 189} Link IDs: {'PTRANS': 2, 'TRANS': 186} Chain: "a" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "b" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "c" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "d" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "e" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "f" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "g" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "h" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "i" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "j" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "k" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "l" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "m" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "n" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "o" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "p" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "q" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "r" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "s" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "t" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "u" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "v" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "w" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Chain: "x" Number of atoms: 1403 Number of conformers: 1 Conformer: "" Number of residues, atoms: 177, 1403 Classifications: {'peptide': 177} Link IDs: {'PTRANS': 7, 'TRANS': 169} Time building chain proxies: 26.73, per 1000 atoms: 0.38 Number of scatterers: 70968 At special positions: 0 Unit cell: (255.983, 255.983, 78.8703, 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 168 16.00 O 13728 8.00 N 12048 7.00 C 45024 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=24, symmetry=0 Simple disulfide: pdb=" SG CYS S 170 " - pdb=" SG CYS S 196 " distance=2.03 Simple disulfide: pdb=" SG CYS T 170 " - pdb=" SG CYS T 196 " distance=2.03 Simple disulfide: pdb=" SG CYS R 170 " - pdb=" SG CYS R 196 " distance=2.03 Simple disulfide: pdb=" SG CYS Q 170 " - pdb=" SG CYS Q 196 " distance=2.03 Simple disulfide: pdb=" SG CYS P 170 " - pdb=" SG CYS P 196 " distance=2.03 Simple disulfide: pdb=" SG CYS O 170 " - pdb=" SG CYS O 196 " distance=2.03 Simple disulfide: pdb=" SG CYS N 170 " - pdb=" SG CYS N 196 " distance=2.03 Simple disulfide: pdb=" SG CYS M 170 " - pdb=" SG CYS M 196 " distance=2.03 Simple disulfide: pdb=" SG CYS L 170 " - pdb=" SG CYS L 196 " distance=2.03 Simple disulfide: pdb=" SG CYS K 170 " - pdb=" SG CYS K 196 " distance=2.03 Simple disulfide: pdb=" SG CYS J 170 " - pdb=" SG CYS J 196 " distance=2.03 Simple disulfide: pdb=" SG CYS I 170 " - pdb=" SG CYS I 196 " distance=2.03 Simple disulfide: pdb=" SG CYS H 170 " - pdb=" SG CYS H 196 " distance=2.03 Simple disulfide: pdb=" SG CYS G 170 " - pdb=" SG CYS G 196 " distance=2.03 Simple disulfide: pdb=" SG CYS F 170 " - pdb=" SG CYS F 196 " distance=2.03 Simple disulfide: pdb=" SG CYS E 170 " - pdb=" SG CYS E 196 " distance=2.03 Simple disulfide: pdb=" SG CYS D 170 " - pdb=" SG CYS D 196 " distance=2.03 Simple disulfide: pdb=" SG CYS C 170 " - pdb=" SG CYS C 196 " distance=2.03 Simple disulfide: pdb=" SG CYS B 170 " - pdb=" SG CYS B 196 " distance=2.03 Simple disulfide: pdb=" SG CYS A 170 " - pdb=" SG CYS A 196 " distance=2.03 Simple disulfide: pdb=" SG CYS W 170 " - pdb=" SG CYS W 196 " distance=2.03 Simple disulfide: pdb=" SG CYS V 170 " - pdb=" SG CYS V 196 " distance=2.03 Simple disulfide: pdb=" SG CYS U 170 " - pdb=" SG CYS U 196 " distance=2.03 Simple disulfide: pdb=" SG CYS X 170 " - pdb=" SG CYS X 196 " distance=2.03 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: 19.72 Conformation dependent library (CDL) restraints added in 9.5 seconds 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 16992 Finding SS restraints... Secondary structure from input PDB file: 288 helices and 120 sheets defined 43.7% alpha, 18.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 6.23 Creating SS restraints... Processing helix chain 'S' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE S 157 " --> pdb=" O ILE S 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP S 158 " --> pdb=" O ALA S 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 153 through 158' Processing helix chain 'S' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR S 191 " --> pdb=" O ALA S 187 " (cutoff:3.500A) Processing helix chain 'S' and resid 201 through 217 Processing helix chain 'S' and resid 246 through 261 Processing helix chain 'S' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA S 277 " --> pdb=" O SER S 273 " (cutoff:3.500A) Processing helix chain 'S' and resid 310 through 329 Processing helix chain 'T' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE T 157 " --> pdb=" O ILE T 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP T 158 " --> pdb=" O ALA T 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 153 through 158' Processing helix chain 'T' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR T 191 " --> pdb=" O ALA T 187 " (cutoff:3.500A) Processing helix chain 'T' and resid 201 through 217 Processing helix chain 'T' and resid 246 through 261 Processing helix chain 'T' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA T 277 " --> pdb=" O SER T 273 " (cutoff:3.500A) Processing helix chain 'T' and resid 310 through 329 Processing helix chain 'R' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE R 157 " --> pdb=" O ILE R 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP R 158 " --> pdb=" O ALA R 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 153 through 158' Processing helix chain 'R' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR R 191 " --> pdb=" O ALA R 187 " (cutoff:3.500A) Processing helix chain 'R' and resid 201 through 217 Processing helix chain 'R' and resid 246 through 261 Processing helix chain 'R' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA R 277 " --> pdb=" O SER R 273 " (cutoff:3.500A) Processing helix chain 'R' and resid 310 through 329 Processing helix chain 'Q' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE Q 157 " --> pdb=" O ILE Q 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP Q 158 " --> pdb=" O ALA Q 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 153 through 158' Processing helix chain 'Q' and resid 177 through 191 removed outlier: 3.743A pdb=" N THR Q 191 " --> pdb=" O ALA Q 187 " (cutoff:3.500A) Processing helix chain 'Q' and resid 201 through 217 Processing helix chain 'Q' and resid 246 through 261 Processing helix chain 'Q' and resid 273 through 288 removed outlier: 3.545A pdb=" N ALA Q 277 " --> pdb=" O SER Q 273 " (cutoff:3.500A) Processing helix chain 'Q' and resid 310 through 329 Processing helix chain 'P' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE P 157 " --> pdb=" O ILE P 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP P 158 " --> pdb=" O ALA P 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 153 through 158' Processing helix chain 'P' and resid 177 through 191 removed outlier: 3.743A pdb=" N THR P 191 " --> pdb=" O ALA P 187 " (cutoff:3.500A) Processing helix chain 'P' and resid 201 through 217 Processing helix chain 'P' and resid 246 through 261 Processing helix chain 'P' and resid 273 through 288 removed outlier: 3.547A pdb=" N ALA P 277 " --> pdb=" O SER P 273 " (cutoff:3.500A) Processing helix chain 'P' and resid 310 through 329 Processing helix chain 'O' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE O 157 " --> pdb=" O ILE O 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP O 158 " --> pdb=" O ALA O 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 153 through 158' Processing helix chain 'O' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR O 191 " --> pdb=" O ALA O 187 " (cutoff:3.500A) Processing helix chain 'O' and resid 201 through 217 Processing helix chain 'O' and resid 246 through 261 Processing helix chain 'O' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA O 277 " --> pdb=" O SER O 273 " (cutoff:3.500A) Processing helix chain 'O' and resid 310 through 329 Processing helix chain 'N' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE N 157 " --> pdb=" O ILE N 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP N 158 " --> pdb=" O ALA N 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 153 through 158' Processing helix chain 'N' and resid 177 through 191 removed outlier: 3.743A pdb=" N THR N 191 " --> pdb=" O ALA N 187 " (cutoff:3.500A) Processing helix chain 'N' and resid 201 through 217 Processing helix chain 'N' and resid 246 through 261 Processing helix chain 'N' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA N 277 " --> pdb=" O SER N 273 " (cutoff:3.500A) Processing helix chain 'N' and resid 310 through 329 Processing helix chain 'M' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE M 157 " --> pdb=" O ILE M 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP M 158 " --> pdb=" O ALA M 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 153 through 158' Processing helix chain 'M' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR M 191 " --> pdb=" O ALA M 187 " (cutoff:3.500A) Processing helix chain 'M' and resid 201 through 217 Processing helix chain 'M' and resid 246 through 261 Processing helix chain 'M' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA M 277 " --> pdb=" O SER M 273 " (cutoff:3.500A) Processing helix chain 'M' and resid 310 through 329 Processing helix chain 'L' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE L 157 " --> pdb=" O ILE L 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP L 158 " --> pdb=" O ALA L 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 153 through 158' Processing helix chain 'L' and resid 177 through 191 removed outlier: 3.743A pdb=" N THR L 191 " --> pdb=" O ALA L 187 " (cutoff:3.500A) Processing helix chain 'L' and resid 201 through 217 Processing helix chain 'L' and resid 246 through 261 Processing helix chain 'L' and resid 273 through 288 removed outlier: 3.547A pdb=" N ALA L 277 " --> pdb=" O SER L 273 " (cutoff:3.500A) Processing helix chain 'L' and resid 310 through 329 Processing helix chain 'K' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE K 157 " --> pdb=" O ILE K 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP K 158 " --> pdb=" O ALA K 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 153 through 158' Processing helix chain 'K' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR K 191 " --> pdb=" O ALA K 187 " (cutoff:3.500A) Processing helix chain 'K' and resid 201 through 217 Processing helix chain 'K' and resid 246 through 261 Processing helix chain 'K' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA K 277 " --> pdb=" O SER K 273 " (cutoff:3.500A) Processing helix chain 'K' and resid 310 through 329 Processing helix chain 'J' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE J 157 " --> pdb=" O ILE J 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP J 158 " --> pdb=" O ALA J 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 153 through 158' Processing helix chain 'J' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR J 191 " --> pdb=" O ALA J 187 " (cutoff:3.500A) Processing helix chain 'J' and resid 201 through 217 Processing helix chain 'J' and resid 246 through 261 Processing helix chain 'J' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA J 277 " --> pdb=" O SER J 273 " (cutoff:3.500A) Processing helix chain 'J' and resid 310 through 329 Processing helix chain 'I' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE I 157 " --> pdb=" O ILE I 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP I 158 " --> pdb=" O ALA I 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 153 through 158' Processing helix chain 'I' and resid 177 through 191 removed outlier: 3.741A pdb=" N THR I 191 " --> pdb=" O ALA I 187 " (cutoff:3.500A) Processing helix chain 'I' and resid 201 through 217 Processing helix chain 'I' and resid 246 through 261 Processing helix chain 'I' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA I 277 " --> pdb=" O SER I 273 " (cutoff:3.500A) Processing helix chain 'I' and resid 310 through 329 Processing helix chain 'H' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE H 157 " --> pdb=" O ILE H 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP H 158 " --> pdb=" O ALA H 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 153 through 158' Processing helix chain 'H' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR H 191 " --> pdb=" O ALA H 187 " (cutoff:3.500A) Processing helix chain 'H' and resid 201 through 217 Processing helix chain 'H' and resid 246 through 261 Processing helix chain 'H' and resid 273 through 288 removed outlier: 3.547A pdb=" N ALA H 277 " --> pdb=" O SER H 273 " (cutoff:3.500A) Processing helix chain 'H' and resid 310 through 329 Processing helix chain 'G' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE G 157 " --> pdb=" O ILE G 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP G 158 " --> pdb=" O ALA G 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 153 through 158' Processing helix chain 'G' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR G 191 " --> pdb=" O ALA G 187 " (cutoff:3.500A) Processing helix chain 'G' and resid 201 through 217 Processing helix chain 'G' and resid 246 through 261 Processing helix chain 'G' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA G 277 " --> pdb=" O SER G 273 " (cutoff:3.500A) Processing helix chain 'G' and resid 310 through 329 Processing helix chain 'F' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE F 157 " --> pdb=" O ILE F 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP F 158 " --> pdb=" O ALA F 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 153 through 158' Processing helix chain 'F' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR F 191 " --> pdb=" O ALA F 187 " (cutoff:3.500A) Processing helix chain 'F' and resid 201 through 217 Processing helix chain 'F' and resid 246 through 261 Processing helix chain 'F' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA F 277 " --> pdb=" O SER F 273 " (cutoff:3.500A) Processing helix chain 'F' and resid 310 through 329 Processing helix chain 'E' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE E 157 " --> pdb=" O ILE E 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP E 158 " --> pdb=" O ALA E 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 153 through 158' Processing helix chain 'E' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR E 191 " --> pdb=" O ALA E 187 " (cutoff:3.500A) Processing helix chain 'E' and resid 201 through 217 Processing helix chain 'E' and resid 246 through 261 Processing helix chain 'E' and resid 273 through 288 removed outlier: 3.545A pdb=" N ALA E 277 " --> pdb=" O SER E 273 " (cutoff:3.500A) Processing helix chain 'E' and resid 310 through 329 Processing helix chain 'D' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE D 157 " --> pdb=" O ILE D 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP D 158 " --> pdb=" O ALA D 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 153 through 158' Processing helix chain 'D' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR D 191 " --> pdb=" O ALA D 187 " (cutoff:3.500A) Processing helix chain 'D' and resid 201 through 217 Processing helix chain 'D' and resid 246 through 261 Processing helix chain 'D' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA D 277 " --> pdb=" O SER D 273 " (cutoff:3.500A) Processing helix chain 'D' and resid 310 through 329 Processing helix chain 'C' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE C 157 " --> pdb=" O ILE C 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP C 158 " --> pdb=" O ALA C 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 153 through 158' Processing helix chain 'C' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR C 191 " --> pdb=" O ALA C 187 " (cutoff:3.500A) Processing helix chain 'C' and resid 201 through 217 Processing helix chain 'C' and resid 246 through 261 Processing helix chain 'C' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA C 277 " --> pdb=" O SER C 273 " (cutoff:3.500A) Processing helix chain 'C' and resid 310 through 329 Processing helix chain 'B' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE B 157 " --> pdb=" O ILE B 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP B 158 " --> pdb=" O ALA B 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 153 through 158' Processing helix chain 'B' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR B 191 " --> pdb=" O ALA B 187 " (cutoff:3.500A) Processing helix chain 'B' and resid 201 through 217 Processing helix chain 'B' and resid 246 through 261 Processing helix chain 'B' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA B 277 " --> pdb=" O SER B 273 " (cutoff:3.500A) Processing helix chain 'B' and resid 310 through 329 Processing helix chain 'A' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE A 157 " --> pdb=" O ILE A 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP A 158 " --> pdb=" O ALA A 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 153 through 158' Processing helix chain 'A' and resid 177 through 191 removed outlier: 3.743A pdb=" N THR A 191 " --> pdb=" O ALA A 187 " (cutoff:3.500A) Processing helix chain 'A' and resid 201 through 217 Processing helix chain 'A' and resid 246 through 261 Processing helix chain 'A' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA A 277 " --> pdb=" O SER A 273 " (cutoff:3.500A) Processing helix chain 'A' and resid 310 through 329 Processing helix chain 'W' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE W 157 " --> pdb=" O ILE W 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP W 158 " --> pdb=" O ALA W 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 153 through 158' Processing helix chain 'W' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR W 191 " --> pdb=" O ALA W 187 " (cutoff:3.500A) Processing helix chain 'W' and resid 201 through 217 Processing helix chain 'W' and resid 246 through 261 Processing helix chain 'W' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA W 277 " --> pdb=" O SER W 273 " (cutoff:3.500A) Processing helix chain 'W' and resid 310 through 329 Processing helix chain 'V' and resid 153 through 158 removed outlier: 4.092A pdb=" N ILE V 157 " --> pdb=" O ILE V 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP V 158 " --> pdb=" O ALA V 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 153 through 158' Processing helix chain 'V' and resid 177 through 191 removed outlier: 3.742A pdb=" N THR V 191 " --> pdb=" O ALA V 187 " (cutoff:3.500A) Processing helix chain 'V' and resid 201 through 217 Processing helix chain 'V' and resid 246 through 261 Processing helix chain 'V' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA V 277 " --> pdb=" O SER V 273 " (cutoff:3.500A) Processing helix chain 'V' and resid 310 through 329 Processing helix chain 'U' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE U 157 " --> pdb=" O ILE U 153 " (cutoff:3.500A) removed outlier: 3.515A pdb=" N ASP U 158 " --> pdb=" O ALA U 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 153 through 158' Processing helix chain 'U' and resid 177 through 191 removed outlier: 3.743A pdb=" N THR U 191 " --> pdb=" O ALA U 187 " (cutoff:3.500A) Processing helix chain 'U' and resid 201 through 217 Processing helix chain 'U' and resid 246 through 261 Processing helix chain 'U' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA U 277 " --> pdb=" O SER U 273 " (cutoff:3.500A) Processing helix chain 'U' and resid 310 through 329 Processing helix chain 'X' and resid 153 through 158 removed outlier: 4.091A pdb=" N ILE X 157 " --> pdb=" O ILE X 153 " (cutoff:3.500A) removed outlier: 3.514A pdb=" N ASP X 158 " --> pdb=" O ALA X 154 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 153 through 158' Processing helix chain 'X' and resid 177 through 191 removed outlier: 3.743A pdb=" N THR X 191 " --> pdb=" O ALA X 187 " (cutoff:3.500A) Processing helix chain 'X' and resid 201 through 217 Processing helix chain 'X' and resid 246 through 261 Processing helix chain 'X' and resid 273 through 288 removed outlier: 3.546A pdb=" N ALA X 277 " --> pdb=" O SER X 273 " (cutoff:3.500A) Processing helix chain 'X' and resid 310 through 329 Processing helix chain 'a' and resid 29 through 43 Processing helix chain 'a' and resid 65 through 77 Processing helix chain 'a' and resid 85 through 90 removed outlier: 3.531A pdb=" N PHE a 90 " --> pdb=" O SER a 87 " (cutoff:3.500A) Processing helix chain 'a' and resid 98 through 118 Processing helix chain 'a' and resid 161 through 172 removed outlier: 4.268A pdb=" N ASN a 172 " --> pdb=" O ARG a 168 " (cutoff:3.500A) Processing helix chain 'a' and resid 178 through 180 No H-bonds generated for 'chain 'a' and resid 178 through 180' Processing helix chain 'b' and resid 29 through 43 Processing helix chain 'b' and resid 65 through 77 Processing helix chain 'b' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE b 90 " --> pdb=" O SER b 87 " (cutoff:3.500A) Processing helix chain 'b' and resid 98 through 118 Processing helix chain 'b' and resid 161 through 172 removed outlier: 4.268A pdb=" N ASN b 172 " --> pdb=" O ARG b 168 " (cutoff:3.500A) Processing helix chain 'b' and resid 178 through 180 No H-bonds generated for 'chain 'b' and resid 178 through 180' Processing helix chain 'c' and resid 29 through 43 Processing helix chain 'c' and resid 65 through 77 Processing helix chain 'c' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE c 90 " --> pdb=" O SER c 87 " (cutoff:3.500A) Processing helix chain 'c' and resid 98 through 118 Processing helix chain 'c' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN c 172 " --> pdb=" O ARG c 168 " (cutoff:3.500A) Processing helix chain 'c' and resid 178 through 180 No H-bonds generated for 'chain 'c' and resid 178 through 180' Processing helix chain 'd' and resid 29 through 43 Processing helix chain 'd' and resid 65 through 77 Processing helix chain 'd' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE d 90 " --> pdb=" O SER d 87 " (cutoff:3.500A) Processing helix chain 'd' and resid 98 through 118 Processing helix chain 'd' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN d 172 " --> pdb=" O ARG d 168 " (cutoff:3.500A) Processing helix chain 'd' and resid 178 through 180 No H-bonds generated for 'chain 'd' and resid 178 through 180' Processing helix chain 'e' and resid 29 through 43 Processing helix chain 'e' and resid 65 through 77 Processing helix chain 'e' and resid 85 through 90 removed outlier: 3.531A pdb=" N PHE e 90 " --> pdb=" O SER e 87 " (cutoff:3.500A) Processing helix chain 'e' and resid 98 through 118 Processing helix chain 'e' and resid 161 through 172 removed outlier: 4.268A pdb=" N ASN e 172 " --> pdb=" O ARG e 168 " (cutoff:3.500A) Processing helix chain 'e' and resid 178 through 180 No H-bonds generated for 'chain 'e' and resid 178 through 180' Processing helix chain 'f' and resid 29 through 43 Processing helix chain 'f' and resid 65 through 77 Processing helix chain 'f' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE f 90 " --> pdb=" O SER f 87 " (cutoff:3.500A) Processing helix chain 'f' and resid 98 through 118 Processing helix chain 'f' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN f 172 " --> pdb=" O ARG f 168 " (cutoff:3.500A) Processing helix chain 'f' and resid 178 through 180 No H-bonds generated for 'chain 'f' and resid 178 through 180' Processing helix chain 'g' and resid 29 through 43 Processing helix chain 'g' and resid 65 through 77 Processing helix chain 'g' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE g 90 " --> pdb=" O SER g 87 " (cutoff:3.500A) Processing helix chain 'g' and resid 98 through 118 Processing helix chain 'g' and resid 161 through 172 removed outlier: 4.268A pdb=" N ASN g 172 " --> pdb=" O ARG g 168 " (cutoff:3.500A) Processing helix chain 'g' and resid 178 through 180 No H-bonds generated for 'chain 'g' and resid 178 through 180' Processing helix chain 'h' and resid 29 through 43 Processing helix chain 'h' and resid 65 through 77 Processing helix chain 'h' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE h 90 " --> pdb=" O SER h 87 " (cutoff:3.500A) Processing helix chain 'h' and resid 98 through 118 Processing helix chain 'h' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN h 172 " --> pdb=" O ARG h 168 " (cutoff:3.500A) Processing helix chain 'h' and resid 178 through 180 No H-bonds generated for 'chain 'h' and resid 178 through 180' Processing helix chain 'i' and resid 29 through 43 Processing helix chain 'i' and resid 65 through 77 Processing helix chain 'i' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE i 90 " --> pdb=" O SER i 87 " (cutoff:3.500A) Processing helix chain 'i' and resid 98 through 118 Processing helix chain 'i' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN i 172 " --> pdb=" O ARG i 168 " (cutoff:3.500A) Processing helix chain 'i' and resid 178 through 180 No H-bonds generated for 'chain 'i' and resid 178 through 180' Processing helix chain 'j' and resid 29 through 43 Processing helix chain 'j' and resid 65 through 77 Processing helix chain 'j' and resid 85 through 90 removed outlier: 3.531A pdb=" N PHE j 90 " --> pdb=" O SER j 87 " (cutoff:3.500A) Processing helix chain 'j' and resid 98 through 118 Processing helix chain 'j' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN j 172 " --> pdb=" O ARG j 168 " (cutoff:3.500A) Processing helix chain 'j' and resid 178 through 180 No H-bonds generated for 'chain 'j' and resid 178 through 180' Processing helix chain 'k' and resid 29 through 43 Processing helix chain 'k' and resid 65 through 77 Processing helix chain 'k' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE k 90 " --> pdb=" O SER k 87 " (cutoff:3.500A) Processing helix chain 'k' and resid 98 through 118 Processing helix chain 'k' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN k 172 " --> pdb=" O ARG k 168 " (cutoff:3.500A) Processing helix chain 'k' and resid 178 through 180 No H-bonds generated for 'chain 'k' and resid 178 through 180' Processing helix chain 'l' and resid 29 through 43 Processing helix chain 'l' and resid 65 through 77 Processing helix chain 'l' and resid 85 through 90 removed outlier: 3.531A pdb=" N PHE l 90 " --> pdb=" O SER l 87 " (cutoff:3.500A) Processing helix chain 'l' and resid 98 through 118 Processing helix chain 'l' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN l 172 " --> pdb=" O ARG l 168 " (cutoff:3.500A) Processing helix chain 'l' and resid 178 through 180 No H-bonds generated for 'chain 'l' and resid 178 through 180' Processing helix chain 'm' and resid 29 through 43 Processing helix chain 'm' and resid 65 through 77 Processing helix chain 'm' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE m 90 " --> pdb=" O SER m 87 " (cutoff:3.500A) Processing helix chain 'm' and resid 98 through 118 Processing helix chain 'm' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN m 172 " --> pdb=" O ARG m 168 " (cutoff:3.500A) Processing helix chain 'm' and resid 178 through 180 No H-bonds generated for 'chain 'm' and resid 178 through 180' Processing helix chain 'n' and resid 29 through 43 Processing helix chain 'n' and resid 65 through 77 Processing helix chain 'n' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE n 90 " --> pdb=" O SER n 87 " (cutoff:3.500A) Processing helix chain 'n' and resid 98 through 118 Processing helix chain 'n' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN n 172 " --> pdb=" O ARG n 168 " (cutoff:3.500A) Processing helix chain 'n' and resid 178 through 180 No H-bonds generated for 'chain 'n' and resid 178 through 180' Processing helix chain 'o' and resid 29 through 43 Processing helix chain 'o' and resid 65 through 77 Processing helix chain 'o' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE o 90 " --> pdb=" O SER o 87 " (cutoff:3.500A) Processing helix chain 'o' and resid 98 through 118 Processing helix chain 'o' and resid 161 through 172 removed outlier: 4.268A pdb=" N ASN o 172 " --> pdb=" O ARG o 168 " (cutoff:3.500A) Processing helix chain 'o' and resid 178 through 180 No H-bonds generated for 'chain 'o' and resid 178 through 180' Processing helix chain 'p' and resid 29 through 43 Processing helix chain 'p' and resid 65 through 77 Processing helix chain 'p' and resid 85 through 90 removed outlier: 3.531A pdb=" N PHE p 90 " --> pdb=" O SER p 87 " (cutoff:3.500A) Processing helix chain 'p' and resid 98 through 118 Processing helix chain 'p' and resid 161 through 172 removed outlier: 4.270A pdb=" N ASN p 172 " --> pdb=" O ARG p 168 " (cutoff:3.500A) Processing helix chain 'p' and resid 178 through 180 No H-bonds generated for 'chain 'p' and resid 178 through 180' Processing helix chain 'q' and resid 29 through 43 Processing helix chain 'q' and resid 65 through 77 Processing helix chain 'q' and resid 85 through 90 removed outlier: 3.531A pdb=" N PHE q 90 " --> pdb=" O SER q 87 " (cutoff:3.500A) Processing helix chain 'q' and resid 98 through 118 Processing helix chain 'q' and resid 161 through 172 removed outlier: 4.268A pdb=" N ASN q 172 " --> pdb=" O ARG q 168 " (cutoff:3.500A) Processing helix chain 'q' and resid 178 through 180 No H-bonds generated for 'chain 'q' and resid 178 through 180' Processing helix chain 'r' and resid 29 through 43 Processing helix chain 'r' and resid 65 through 77 Processing helix chain 'r' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE r 90 " --> pdb=" O SER r 87 " (cutoff:3.500A) Processing helix chain 'r' and resid 98 through 118 Processing helix chain 'r' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN r 172 " --> pdb=" O ARG r 168 " (cutoff:3.500A) Processing helix chain 'r' and resid 178 through 180 No H-bonds generated for 'chain 'r' and resid 178 through 180' Processing helix chain 's' and resid 29 through 43 Processing helix chain 's' and resid 65 through 77 Processing helix chain 's' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE s 90 " --> pdb=" O SER s 87 " (cutoff:3.500A) Processing helix chain 's' and resid 98 through 118 Processing helix chain 's' and resid 161 through 172 removed outlier: 4.268A pdb=" N ASN s 172 " --> pdb=" O ARG s 168 " (cutoff:3.500A) Processing helix chain 's' and resid 178 through 180 No H-bonds generated for 'chain 's' and resid 178 through 180' Processing helix chain 't' and resid 29 through 43 Processing helix chain 't' and resid 65 through 77 Processing helix chain 't' and resid 85 through 90 removed outlier: 3.529A pdb=" N PHE t 90 " --> pdb=" O SER t 87 " (cutoff:3.500A) Processing helix chain 't' and resid 98 through 118 Processing helix chain 't' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN t 172 " --> pdb=" O ARG t 168 " (cutoff:3.500A) Processing helix chain 't' and resid 178 through 180 No H-bonds generated for 'chain 't' and resid 178 through 180' Processing helix chain 'u' and resid 29 through 43 Processing helix chain 'u' and resid 65 through 77 Processing helix chain 'u' and resid 85 through 90 removed outlier: 3.531A pdb=" N PHE u 90 " --> pdb=" O SER u 87 " (cutoff:3.500A) Processing helix chain 'u' and resid 98 through 118 Processing helix chain 'u' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN u 172 " --> pdb=" O ARG u 168 " (cutoff:3.500A) Processing helix chain 'u' and resid 178 through 180 No H-bonds generated for 'chain 'u' and resid 178 through 180' Processing helix chain 'v' and resid 29 through 43 Processing helix chain 'v' and resid 65 through 77 Processing helix chain 'v' and resid 85 through 90 removed outlier: 3.531A pdb=" N PHE v 90 " --> pdb=" O SER v 87 " (cutoff:3.500A) Processing helix chain 'v' and resid 98 through 118 Processing helix chain 'v' and resid 161 through 172 removed outlier: 4.268A pdb=" N ASN v 172 " --> pdb=" O ARG v 168 " (cutoff:3.500A) Processing helix chain 'v' and resid 178 through 180 No H-bonds generated for 'chain 'v' and resid 178 through 180' Processing helix chain 'w' and resid 29 through 43 Processing helix chain 'w' and resid 65 through 77 Processing helix chain 'w' and resid 85 through 90 removed outlier: 3.530A pdb=" N PHE w 90 " --> pdb=" O SER w 87 " (cutoff:3.500A) Processing helix chain 'w' and resid 98 through 118 Processing helix chain 'w' and resid 161 through 172 removed outlier: 4.269A pdb=" N ASN w 172 " --> pdb=" O ARG w 168 " (cutoff:3.500A) Processing helix chain 'w' and resid 178 through 180 No H-bonds generated for 'chain 'w' and resid 178 through 180' Processing helix chain 'x' and resid 29 through 43 Processing helix chain 'x' and resid 65 through 77 Processing helix chain 'x' and resid 85 through 90 removed outlier: 3.531A pdb=" N PHE x 90 " --> pdb=" O SER x 87 " (cutoff:3.500A) Processing helix chain 'x' and resid 98 through 118 Processing helix chain 'x' and resid 161 through 172 removed outlier: 4.268A pdb=" N ASN x 172 " --> pdb=" O ARG x 168 " (cutoff:3.500A) Processing helix chain 'x' and resid 178 through 180 No H-bonds generated for 'chain 'x' and resid 178 through 180' Processing sheet with id=AA1, first strand: chain 'S' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN S 171 " --> pdb=" O TYR S 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU S 200 " --> pdb=" O ASN S 171 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ILE S 173 " --> pdb=" O LEU S 200 " (cutoff:3.500A) Processing sheet with id=AA2, first strand: chain 'S' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU S 234 " --> pdb=" O LYS S 268 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ASN S 270 " --> pdb=" O LEU S 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL S 236 " --> pdb=" O ASN S 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU S 272 " --> pdb=" O VAL S 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU S 238 " --> pdb=" O LEU S 272 " (cutoff:3.500A) Processing sheet with id=AA3, first strand: chain 'S' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL S 301 " --> pdb=" O GLU S 334 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N SER S 336 " --> pdb=" O VAL S 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR S 303 " --> pdb=" O SER S 336 " (cutoff:3.500A) Processing sheet with id=AA4, first strand: chain 'T' and resid 163 through 166 removed outlier: 6.487A pdb=" N ASN T 171 " --> pdb=" O TYR T 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU T 200 " --> pdb=" O ASN T 171 " (cutoff:3.500A) removed outlier: 6.424A pdb=" N ILE T 173 " --> pdb=" O LEU T 200 " (cutoff:3.500A) Processing sheet with id=AA5, first strand: chain 'T' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU T 234 " --> pdb=" O LYS T 268 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ASN T 270 " --> pdb=" O LEU T 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL T 236 " --> pdb=" O ASN T 270 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N LEU T 272 " --> pdb=" O VAL T 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU T 238 " --> pdb=" O LEU T 272 " (cutoff:3.500A) Processing sheet with id=AA6, first strand: chain 'T' and resid 292 through 297 removed outlier: 6.944A pdb=" N VAL T 301 " --> pdb=" O GLU T 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER T 336 " --> pdb=" O VAL T 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR T 303 " --> pdb=" O SER T 336 " (cutoff:3.500A) Processing sheet with id=AA7, first strand: chain 'R' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN R 171 " --> pdb=" O TYR R 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU R 200 " --> pdb=" O ASN R 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE R 173 " --> pdb=" O LEU R 200 " (cutoff:3.500A) Processing sheet with id=AA8, first strand: chain 'R' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU R 234 " --> pdb=" O LYS R 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN R 270 " --> pdb=" O LEU R 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL R 236 " --> pdb=" O ASN R 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU R 272 " --> pdb=" O VAL R 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU R 238 " --> pdb=" O LEU R 272 " (cutoff:3.500A) Processing sheet with id=AA9, first strand: chain 'R' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL R 301 " --> pdb=" O GLU R 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER R 336 " --> pdb=" O VAL R 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR R 303 " --> pdb=" O SER R 336 " (cutoff:3.500A) Processing sheet with id=AB1, first strand: chain 'Q' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN Q 171 " --> pdb=" O TYR Q 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU Q 200 " --> pdb=" O ASN Q 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE Q 173 " --> pdb=" O LEU Q 200 " (cutoff:3.500A) Processing sheet with id=AB2, first strand: chain 'Q' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU Q 234 " --> pdb=" O LYS Q 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN Q 270 " --> pdb=" O LEU Q 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL Q 236 " --> pdb=" O ASN Q 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU Q 272 " --> pdb=" O VAL Q 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU Q 238 " --> pdb=" O LEU Q 272 " (cutoff:3.500A) Processing sheet with id=AB3, first strand: chain 'Q' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL Q 301 " --> pdb=" O GLU Q 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER Q 336 " --> pdb=" O VAL Q 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR Q 303 " --> pdb=" O SER Q 336 " (cutoff:3.500A) Processing sheet with id=AB4, first strand: chain 'P' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN P 171 " --> pdb=" O TYR P 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU P 200 " --> pdb=" O ASN P 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE P 173 " --> pdb=" O LEU P 200 " (cutoff:3.500A) Processing sheet with id=AB5, first strand: chain 'P' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU P 234 " --> pdb=" O LYS P 268 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ASN P 270 " --> pdb=" O LEU P 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL P 236 " --> pdb=" O ASN P 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU P 272 " --> pdb=" O VAL P 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU P 238 " --> pdb=" O LEU P 272 " (cutoff:3.500A) Processing sheet with id=AB6, first strand: chain 'P' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL P 301 " --> pdb=" O GLU P 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER P 336 " --> pdb=" O VAL P 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR P 303 " --> pdb=" O SER P 336 " (cutoff:3.500A) Processing sheet with id=AB7, first strand: chain 'O' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN O 171 " --> pdb=" O TYR O 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU O 200 " --> pdb=" O ASN O 171 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ILE O 173 " --> pdb=" O LEU O 200 " (cutoff:3.500A) Processing sheet with id=AB8, first strand: chain 'O' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU O 234 " --> pdb=" O LYS O 268 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ASN O 270 " --> pdb=" O LEU O 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL O 236 " --> pdb=" O ASN O 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU O 272 " --> pdb=" O VAL O 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU O 238 " --> pdb=" O LEU O 272 " (cutoff:3.500A) Processing sheet with id=AB9, first strand: chain 'O' and resid 292 through 297 removed outlier: 6.944A pdb=" N VAL O 301 " --> pdb=" O GLU O 334 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N SER O 336 " --> pdb=" O VAL O 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR O 303 " --> pdb=" O SER O 336 " (cutoff:3.500A) Processing sheet with id=AC1, first strand: chain 'N' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN N 171 " --> pdb=" O TYR N 198 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N LEU N 200 " --> pdb=" O ASN N 171 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ILE N 173 " --> pdb=" O LEU N 200 " (cutoff:3.500A) Processing sheet with id=AC2, first strand: chain 'N' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU N 234 " --> pdb=" O LYS N 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN N 270 " --> pdb=" O LEU N 234 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N VAL N 236 " --> pdb=" O ASN N 270 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N LEU N 272 " --> pdb=" O VAL N 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU N 238 " --> pdb=" O LEU N 272 " (cutoff:3.500A) Processing sheet with id=AC3, first strand: chain 'N' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL N 301 " --> pdb=" O GLU N 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER N 336 " --> pdb=" O VAL N 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR N 303 " --> pdb=" O SER N 336 " (cutoff:3.500A) Processing sheet with id=AC4, first strand: chain 'M' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN M 171 " --> pdb=" O TYR M 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU M 200 " --> pdb=" O ASN M 171 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ILE M 173 " --> pdb=" O LEU M 200 " (cutoff:3.500A) Processing sheet with id=AC5, first strand: chain 'M' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU M 234 " --> pdb=" O LYS M 268 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ASN M 270 " --> pdb=" O LEU M 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL M 236 " --> pdb=" O ASN M 270 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N LEU M 272 " --> pdb=" O VAL M 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU M 238 " --> pdb=" O LEU M 272 " (cutoff:3.500A) Processing sheet with id=AC6, first strand: chain 'M' and resid 292 through 297 removed outlier: 6.944A pdb=" N VAL M 301 " --> pdb=" O GLU M 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER M 336 " --> pdb=" O VAL M 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR M 303 " --> pdb=" O SER M 336 " (cutoff:3.500A) Processing sheet with id=AC7, first strand: chain 'L' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN L 171 " --> pdb=" O TYR L 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU L 200 " --> pdb=" O ASN L 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE L 173 " --> pdb=" O LEU L 200 " (cutoff:3.500A) Processing sheet with id=AC8, first strand: chain 'L' and resid 224 through 228 removed outlier: 6.537A pdb=" N LEU L 234 " --> pdb=" O LYS L 268 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ASN L 270 " --> pdb=" O LEU L 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL L 236 " --> pdb=" O ASN L 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU L 272 " --> pdb=" O VAL L 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU L 238 " --> pdb=" O LEU L 272 " (cutoff:3.500A) Processing sheet with id=AC9, first strand: chain 'L' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL L 301 " --> pdb=" O GLU L 334 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N SER L 336 " --> pdb=" O VAL L 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR L 303 " --> pdb=" O SER L 336 " (cutoff:3.500A) Processing sheet with id=AD1, first strand: chain 'K' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN K 171 " --> pdb=" O TYR K 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU K 200 " --> pdb=" O ASN K 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE K 173 " --> pdb=" O LEU K 200 " (cutoff:3.500A) Processing sheet with id=AD2, first strand: chain 'K' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU K 234 " --> pdb=" O LYS K 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN K 270 " --> pdb=" O LEU K 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL K 236 " --> pdb=" O ASN K 270 " (cutoff:3.500A) removed outlier: 7.170A pdb=" N LEU K 272 " --> pdb=" O VAL K 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU K 238 " --> pdb=" O LEU K 272 " (cutoff:3.500A) Processing sheet with id=AD3, first strand: chain 'K' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL K 301 " --> pdb=" O GLU K 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER K 336 " --> pdb=" O VAL K 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR K 303 " --> pdb=" O SER K 336 " (cutoff:3.500A) Processing sheet with id=AD4, first strand: chain 'J' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN J 171 " --> pdb=" O TYR J 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU J 200 " --> pdb=" O ASN J 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE J 173 " --> pdb=" O LEU J 200 " (cutoff:3.500A) Processing sheet with id=AD5, first strand: chain 'J' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU J 234 " --> pdb=" O LYS J 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN J 270 " --> pdb=" O LEU J 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL J 236 " --> pdb=" O ASN J 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU J 272 " --> pdb=" O VAL J 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU J 238 " --> pdb=" O LEU J 272 " (cutoff:3.500A) Processing sheet with id=AD6, first strand: chain 'J' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL J 301 " --> pdb=" O GLU J 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER J 336 " --> pdb=" O VAL J 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR J 303 " --> pdb=" O SER J 336 " (cutoff:3.500A) Processing sheet with id=AD7, first strand: chain 'I' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN I 171 " --> pdb=" O TYR I 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU I 200 " --> pdb=" O ASN I 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE I 173 " --> pdb=" O LEU I 200 " (cutoff:3.500A) Processing sheet with id=AD8, first strand: chain 'I' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU I 234 " --> pdb=" O LYS I 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN I 270 " --> pdb=" O LEU I 234 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N VAL I 236 " --> pdb=" O ASN I 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU I 272 " --> pdb=" O VAL I 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU I 238 " --> pdb=" O LEU I 272 " (cutoff:3.500A) Processing sheet with id=AD9, first strand: chain 'I' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL I 301 " --> pdb=" O GLU I 334 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N SER I 336 " --> pdb=" O VAL I 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR I 303 " --> pdb=" O SER I 336 " (cutoff:3.500A) Processing sheet with id=AE1, first strand: chain 'H' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN H 171 " --> pdb=" O TYR H 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU H 200 " --> pdb=" O ASN H 171 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ILE H 173 " --> pdb=" O LEU H 200 " (cutoff:3.500A) Processing sheet with id=AE2, first strand: chain 'H' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU H 234 " --> pdb=" O LYS H 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN H 270 " --> pdb=" O LEU H 234 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N VAL H 236 " --> pdb=" O ASN H 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU H 272 " --> pdb=" O VAL H 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU H 238 " --> pdb=" O LEU H 272 " (cutoff:3.500A) Processing sheet with id=AE3, first strand: chain 'H' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL H 301 " --> pdb=" O GLU H 334 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N SER H 336 " --> pdb=" O VAL H 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR H 303 " --> pdb=" O SER H 336 " (cutoff:3.500A) Processing sheet with id=AE4, first strand: chain 'G' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN G 171 " --> pdb=" O TYR G 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU G 200 " --> pdb=" O ASN G 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE G 173 " --> pdb=" O LEU G 200 " (cutoff:3.500A) Processing sheet with id=AE5, first strand: chain 'G' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU G 234 " --> pdb=" O LYS G 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN G 270 " --> pdb=" O LEU G 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL G 236 " --> pdb=" O ASN G 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU G 272 " --> pdb=" O VAL G 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU G 238 " --> pdb=" O LEU G 272 " (cutoff:3.500A) Processing sheet with id=AE6, first strand: chain 'G' and resid 292 through 297 removed outlier: 6.944A pdb=" N VAL G 301 " --> pdb=" O GLU G 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER G 336 " --> pdb=" O VAL G 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR G 303 " --> pdb=" O SER G 336 " (cutoff:3.500A) Processing sheet with id=AE7, first strand: chain 'F' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN F 171 " --> pdb=" O TYR F 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU F 200 " --> pdb=" O ASN F 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE F 173 " --> pdb=" O LEU F 200 " (cutoff:3.500A) Processing sheet with id=AE8, first strand: chain 'F' and resid 224 through 228 removed outlier: 6.535A pdb=" N LEU F 234 " --> pdb=" O LYS F 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN F 270 " --> pdb=" O LEU F 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL F 236 " --> pdb=" O ASN F 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU F 272 " --> pdb=" O VAL F 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU F 238 " --> pdb=" O LEU F 272 " (cutoff:3.500A) Processing sheet with id=AE9, first strand: chain 'F' and resid 292 through 297 removed outlier: 6.944A pdb=" N VAL F 301 " --> pdb=" O GLU F 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER F 336 " --> pdb=" O VAL F 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR F 303 " --> pdb=" O SER F 336 " (cutoff:3.500A) Processing sheet with id=AF1, first strand: chain 'E' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN E 171 " --> pdb=" O TYR E 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU E 200 " --> pdb=" O ASN E 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE E 173 " --> pdb=" O LEU E 200 " (cutoff:3.500A) Processing sheet with id=AF2, first strand: chain 'E' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU E 234 " --> pdb=" O LYS E 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN E 270 " --> pdb=" O LEU E 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL E 236 " --> pdb=" O ASN E 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU E 272 " --> pdb=" O VAL E 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU E 238 " --> pdb=" O LEU E 272 " (cutoff:3.500A) Processing sheet with id=AF3, first strand: chain 'E' and resid 292 through 297 removed outlier: 6.944A pdb=" N VAL E 301 " --> pdb=" O GLU E 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER E 336 " --> pdb=" O VAL E 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR E 303 " --> pdb=" O SER E 336 " (cutoff:3.500A) Processing sheet with id=AF4, first strand: chain 'D' and resid 163 through 166 removed outlier: 6.487A pdb=" N ASN D 171 " --> pdb=" O TYR D 198 " (cutoff:3.500A) removed outlier: 7.328A pdb=" N LEU D 200 " --> pdb=" O ASN D 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE D 173 " --> pdb=" O LEU D 200 " (cutoff:3.500A) Processing sheet with id=AF5, first strand: chain 'D' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU D 234 " --> pdb=" O LYS D 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN D 270 " --> pdb=" O LEU D 234 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N VAL D 236 " --> pdb=" O ASN D 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU D 272 " --> pdb=" O VAL D 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU D 238 " --> pdb=" O LEU D 272 " (cutoff:3.500A) Processing sheet with id=AF6, first strand: chain 'D' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL D 301 " --> pdb=" O GLU D 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER D 336 " --> pdb=" O VAL D 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR D 303 " --> pdb=" O SER D 336 " (cutoff:3.500A) Processing sheet with id=AF7, first strand: chain 'C' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN C 171 " --> pdb=" O TYR C 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU C 200 " --> pdb=" O ASN C 171 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ILE C 173 " --> pdb=" O LEU C 200 " (cutoff:3.500A) Processing sheet with id=AF8, first strand: chain 'C' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU C 234 " --> pdb=" O LYS C 268 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ASN C 270 " --> pdb=" O LEU C 234 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N VAL C 236 " --> pdb=" O ASN C 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU C 272 " --> pdb=" O VAL C 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU C 238 " --> pdb=" O LEU C 272 " (cutoff:3.500A) Processing sheet with id=AF9, first strand: chain 'C' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL C 301 " --> pdb=" O GLU C 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER C 336 " --> pdb=" O VAL C 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR C 303 " --> pdb=" O SER C 336 " (cutoff:3.500A) Processing sheet with id=AG1, first strand: chain 'B' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN B 171 " --> pdb=" O TYR B 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU B 200 " --> pdb=" O ASN B 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE B 173 " --> pdb=" O LEU B 200 " (cutoff:3.500A) Processing sheet with id=AG2, first strand: chain 'B' and resid 224 through 228 removed outlier: 6.537A pdb=" N LEU B 234 " --> pdb=" O LYS B 268 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ASN B 270 " --> pdb=" O LEU B 234 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N VAL B 236 " --> pdb=" O ASN B 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU B 272 " --> pdb=" O VAL B 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU B 238 " --> pdb=" O LEU B 272 " (cutoff:3.500A) Processing sheet with id=AG3, first strand: chain 'B' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL B 301 " --> pdb=" O GLU B 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER B 336 " --> pdb=" O VAL B 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR B 303 " --> pdb=" O SER B 336 " (cutoff:3.500A) Processing sheet with id=AG4, first strand: chain 'A' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN A 171 " --> pdb=" O TYR A 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU A 200 " --> pdb=" O ASN A 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE A 173 " --> pdb=" O LEU A 200 " (cutoff:3.500A) Processing sheet with id=AG5, first strand: chain 'A' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU A 234 " --> pdb=" O LYS A 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN A 270 " --> pdb=" O LEU A 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL A 236 " --> pdb=" O ASN A 270 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N LEU A 272 " --> pdb=" O VAL A 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU A 238 " --> pdb=" O LEU A 272 " (cutoff:3.500A) Processing sheet with id=AG6, first strand: chain 'A' and resid 292 through 297 removed outlier: 6.944A pdb=" N VAL A 301 " --> pdb=" O GLU A 334 " (cutoff:3.500A) removed outlier: 8.031A pdb=" N SER A 336 " --> pdb=" O VAL A 301 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N TYR A 303 " --> pdb=" O SER A 336 " (cutoff:3.500A) Processing sheet with id=AG7, first strand: chain 'W' and resid 163 through 166 removed outlier: 6.485A pdb=" N ASN W 171 " --> pdb=" O TYR W 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU W 200 " --> pdb=" O ASN W 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE W 173 " --> pdb=" O LEU W 200 " (cutoff:3.500A) Processing sheet with id=AG8, first strand: chain 'W' and resid 224 through 228 removed outlier: 6.535A pdb=" N LEU W 234 " --> pdb=" O LYS W 268 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ASN W 270 " --> pdb=" O LEU W 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL W 236 " --> pdb=" O ASN W 270 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N LEU W 272 " --> pdb=" O VAL W 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU W 238 " --> pdb=" O LEU W 272 " (cutoff:3.500A) Processing sheet with id=AG9, first strand: chain 'W' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL W 301 " --> pdb=" O GLU W 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER W 336 " --> pdb=" O VAL W 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR W 303 " --> pdb=" O SER W 336 " (cutoff:3.500A) Processing sheet with id=AH1, first strand: chain 'V' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN V 171 " --> pdb=" O TYR V 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU V 200 " --> pdb=" O ASN V 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE V 173 " --> pdb=" O LEU V 200 " (cutoff:3.500A) Processing sheet with id=AH2, first strand: chain 'V' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU V 234 " --> pdb=" O LYS V 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN V 270 " --> pdb=" O LEU V 234 " (cutoff:3.500A) removed outlier: 6.080A pdb=" N VAL V 236 " --> pdb=" O ASN V 270 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N LEU V 272 " --> pdb=" O VAL V 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU V 238 " --> pdb=" O LEU V 272 " (cutoff:3.500A) Processing sheet with id=AH3, first strand: chain 'V' and resid 292 through 297 removed outlier: 6.944A pdb=" N VAL V 301 " --> pdb=" O GLU V 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER V 336 " --> pdb=" O VAL V 301 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N TYR V 303 " --> pdb=" O SER V 336 " (cutoff:3.500A) Processing sheet with id=AH4, first strand: chain 'U' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN U 171 " --> pdb=" O TYR U 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU U 200 " --> pdb=" O ASN U 171 " (cutoff:3.500A) removed outlier: 6.426A pdb=" N ILE U 173 " --> pdb=" O LEU U 200 " (cutoff:3.500A) Processing sheet with id=AH5, first strand: chain 'U' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU U 234 " --> pdb=" O LYS U 268 " (cutoff:3.500A) removed outlier: 7.516A pdb=" N ASN U 270 " --> pdb=" O LEU U 234 " (cutoff:3.500A) removed outlier: 6.079A pdb=" N VAL U 236 " --> pdb=" O ASN U 270 " (cutoff:3.500A) removed outlier: 7.169A pdb=" N LEU U 272 " --> pdb=" O VAL U 236 " (cutoff:3.500A) removed outlier: 6.301A pdb=" N LEU U 238 " --> pdb=" O LEU U 272 " (cutoff:3.500A) Processing sheet with id=AH6, first strand: chain 'U' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL U 301 " --> pdb=" O GLU U 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER U 336 " --> pdb=" O VAL U 301 " (cutoff:3.500A) removed outlier: 6.529A pdb=" N TYR U 303 " --> pdb=" O SER U 336 " (cutoff:3.500A) Processing sheet with id=AH7, first strand: chain 'X' and resid 163 through 166 removed outlier: 6.486A pdb=" N ASN X 171 " --> pdb=" O TYR X 198 " (cutoff:3.500A) removed outlier: 7.327A pdb=" N LEU X 200 " --> pdb=" O ASN X 171 " (cutoff:3.500A) removed outlier: 6.425A pdb=" N ILE X 173 " --> pdb=" O LEU X 200 " (cutoff:3.500A) Processing sheet with id=AH8, first strand: chain 'X' and resid 224 through 228 removed outlier: 6.536A pdb=" N LEU X 234 " --> pdb=" O LYS X 268 " (cutoff:3.500A) removed outlier: 7.517A pdb=" N ASN X 270 " --> pdb=" O LEU X 234 " (cutoff:3.500A) removed outlier: 6.081A pdb=" N VAL X 236 " --> pdb=" O ASN X 270 " (cutoff:3.500A) removed outlier: 7.168A pdb=" N LEU X 272 " --> pdb=" O VAL X 236 " (cutoff:3.500A) removed outlier: 6.302A pdb=" N LEU X 238 " --> pdb=" O LEU X 272 " (cutoff:3.500A) Processing sheet with id=AH9, first strand: chain 'X' and resid 292 through 297 removed outlier: 6.943A pdb=" N VAL X 301 " --> pdb=" O GLU X 334 " (cutoff:3.500A) removed outlier: 8.032A pdb=" N SER X 336 " --> pdb=" O VAL X 301 " (cutoff:3.500A) removed outlier: 6.528A pdb=" N TYR X 303 " --> pdb=" O SER X 336 " (cutoff:3.500A) Processing sheet with id=AI1, first strand: chain 'a' and resid 25 through 28 removed outlier: 5.909A pdb=" N SER a 26 " --> pdb=" O VAL a 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL a 59 " --> pdb=" O SER a 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE a 57 " --> pdb=" O LEU a 28 " (cutoff:3.500A) Processing sheet with id=AI2, first strand: chain 'a' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE a 152 " --> pdb=" O ILE a 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA a 127 " --> pdb=" O ILE a 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE a 150 " --> pdb=" O ALA a 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE a 129 " --> pdb=" O SER a 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER a 148 " --> pdb=" O ILE a 129 " (cutoff:3.500A) Processing sheet with id=AI3, first strand: chain 'b' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER b 26 " --> pdb=" O VAL b 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL b 59 " --> pdb=" O SER b 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE b 57 " --> pdb=" O LEU b 28 " (cutoff:3.500A) Processing sheet with id=AI4, first strand: chain 'b' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE b 152 " --> pdb=" O ILE b 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA b 127 " --> pdb=" O ILE b 150 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE b 150 " --> pdb=" O ALA b 127 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE b 129 " --> pdb=" O SER b 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER b 148 " --> pdb=" O ILE b 129 " (cutoff:3.500A) Processing sheet with id=AI5, first strand: chain 'c' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER c 26 " --> pdb=" O VAL c 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL c 59 " --> pdb=" O SER c 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE c 57 " --> pdb=" O LEU c 28 " (cutoff:3.500A) Processing sheet with id=AI6, first strand: chain 'c' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE c 152 " --> pdb=" O ILE c 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA c 127 " --> pdb=" O ILE c 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE c 150 " --> pdb=" O ALA c 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE c 129 " --> pdb=" O SER c 148 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER c 148 " --> pdb=" O ILE c 129 " (cutoff:3.500A) Processing sheet with id=AI7, first strand: chain 'd' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER d 26 " --> pdb=" O VAL d 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL d 59 " --> pdb=" O SER d 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE d 57 " --> pdb=" O LEU d 28 " (cutoff:3.500A) Processing sheet with id=AI8, first strand: chain 'd' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE d 152 " --> pdb=" O ILE d 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA d 127 " --> pdb=" O ILE d 150 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE d 150 " --> pdb=" O ALA d 127 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE d 129 " --> pdb=" O SER d 148 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER d 148 " --> pdb=" O ILE d 129 " (cutoff:3.500A) Processing sheet with id=AI9, first strand: chain 'e' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER e 26 " --> pdb=" O VAL e 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL e 59 " --> pdb=" O SER e 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE e 57 " --> pdb=" O LEU e 28 " (cutoff:3.500A) Processing sheet with id=AJ1, first strand: chain 'e' and resid 124 through 131 removed outlier: 6.517A pdb=" N ILE e 152 " --> pdb=" O ILE e 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA e 127 " --> pdb=" O ILE e 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE e 150 " --> pdb=" O ALA e 127 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE e 129 " --> pdb=" O SER e 148 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER e 148 " --> pdb=" O ILE e 129 " (cutoff:3.500A) Processing sheet with id=AJ2, first strand: chain 'f' and resid 25 through 28 removed outlier: 5.911A pdb=" N SER f 26 " --> pdb=" O VAL f 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL f 59 " --> pdb=" O SER f 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE f 57 " --> pdb=" O LEU f 28 " (cutoff:3.500A) Processing sheet with id=AJ3, first strand: chain 'f' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE f 152 " --> pdb=" O ILE f 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA f 127 " --> pdb=" O ILE f 150 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE f 150 " --> pdb=" O ALA f 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE f 129 " --> pdb=" O SER f 148 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER f 148 " --> pdb=" O ILE f 129 " (cutoff:3.500A) Processing sheet with id=AJ4, first strand: chain 'g' and resid 25 through 28 removed outlier: 5.909A pdb=" N SER g 26 " --> pdb=" O VAL g 59 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL g 59 " --> pdb=" O SER g 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE g 57 " --> pdb=" O LEU g 28 " (cutoff:3.500A) Processing sheet with id=AJ5, first strand: chain 'g' and resid 124 through 131 removed outlier: 6.515A pdb=" N ILE g 152 " --> pdb=" O ILE g 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA g 127 " --> pdb=" O ILE g 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE g 150 " --> pdb=" O ALA g 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE g 129 " --> pdb=" O SER g 148 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER g 148 " --> pdb=" O ILE g 129 " (cutoff:3.500A) Processing sheet with id=AJ6, first strand: chain 'h' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER h 26 " --> pdb=" O VAL h 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL h 59 " --> pdb=" O SER h 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE h 57 " --> pdb=" O LEU h 28 " (cutoff:3.500A) Processing sheet with id=AJ7, first strand: chain 'h' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE h 152 " --> pdb=" O ILE h 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA h 127 " --> pdb=" O ILE h 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE h 150 " --> pdb=" O ALA h 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE h 129 " --> pdb=" O SER h 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER h 148 " --> pdb=" O ILE h 129 " (cutoff:3.500A) Processing sheet with id=AJ8, first strand: chain 'i' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER i 26 " --> pdb=" O VAL i 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL i 59 " --> pdb=" O SER i 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE i 57 " --> pdb=" O LEU i 28 " (cutoff:3.500A) Processing sheet with id=AJ9, first strand: chain 'i' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE i 152 " --> pdb=" O ILE i 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA i 127 " --> pdb=" O ILE i 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE i 150 " --> pdb=" O ALA i 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE i 129 " --> pdb=" O SER i 148 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER i 148 " --> pdb=" O ILE i 129 " (cutoff:3.500A) Processing sheet with id=AK1, first strand: chain 'j' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER j 26 " --> pdb=" O VAL j 59 " (cutoff:3.500A) removed outlier: 6.732A pdb=" N VAL j 59 " --> pdb=" O SER j 26 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE j 57 " --> pdb=" O LEU j 28 " (cutoff:3.500A) Processing sheet with id=AK2, first strand: chain 'j' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE j 152 " --> pdb=" O ILE j 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA j 127 " --> pdb=" O ILE j 150 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE j 150 " --> pdb=" O ALA j 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE j 129 " --> pdb=" O SER j 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER j 148 " --> pdb=" O ILE j 129 " (cutoff:3.500A) Processing sheet with id=AK3, first strand: chain 'k' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER k 26 " --> pdb=" O VAL k 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL k 59 " --> pdb=" O SER k 26 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE k 57 " --> pdb=" O LEU k 28 " (cutoff:3.500A) Processing sheet with id=AK4, first strand: chain 'k' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE k 152 " --> pdb=" O ILE k 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA k 127 " --> pdb=" O ILE k 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE k 150 " --> pdb=" O ALA k 127 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE k 129 " --> pdb=" O SER k 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER k 148 " --> pdb=" O ILE k 129 " (cutoff:3.500A) Processing sheet with id=AK5, first strand: chain 'l' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER l 26 " --> pdb=" O VAL l 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL l 59 " --> pdb=" O SER l 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE l 57 " --> pdb=" O LEU l 28 " (cutoff:3.500A) Processing sheet with id=AK6, first strand: chain 'l' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE l 152 " --> pdb=" O ILE l 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA l 127 " --> pdb=" O ILE l 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE l 150 " --> pdb=" O ALA l 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE l 129 " --> pdb=" O SER l 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER l 148 " --> pdb=" O ILE l 129 " (cutoff:3.500A) Processing sheet with id=AK7, first strand: chain 'm' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER m 26 " --> pdb=" O VAL m 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL m 59 " --> pdb=" O SER m 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE m 57 " --> pdb=" O LEU m 28 " (cutoff:3.500A) Processing sheet with id=AK8, first strand: chain 'm' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE m 152 " --> pdb=" O ILE m 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA m 127 " --> pdb=" O ILE m 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE m 150 " --> pdb=" O ALA m 127 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE m 129 " --> pdb=" O SER m 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER m 148 " --> pdb=" O ILE m 129 " (cutoff:3.500A) Processing sheet with id=AK9, first strand: chain 'n' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER n 26 " --> pdb=" O VAL n 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL n 59 " --> pdb=" O SER n 26 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE n 57 " --> pdb=" O LEU n 28 " (cutoff:3.500A) Processing sheet with id=AL1, first strand: chain 'n' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE n 152 " --> pdb=" O ILE n 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA n 127 " --> pdb=" O ILE n 150 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE n 150 " --> pdb=" O ALA n 127 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE n 129 " --> pdb=" O SER n 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER n 148 " --> pdb=" O ILE n 129 " (cutoff:3.500A) Processing sheet with id=AL2, first strand: chain 'o' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER o 26 " --> pdb=" O VAL o 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL o 59 " --> pdb=" O SER o 26 " (cutoff:3.500A) removed outlier: 3.550A pdb=" N ILE o 57 " --> pdb=" O LEU o 28 " (cutoff:3.500A) Processing sheet with id=AL3, first strand: chain 'o' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE o 152 " --> pdb=" O ILE o 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA o 127 " --> pdb=" O ILE o 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE o 150 " --> pdb=" O ALA o 127 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE o 129 " --> pdb=" O SER o 148 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER o 148 " --> pdb=" O ILE o 129 " (cutoff:3.500A) Processing sheet with id=AL4, first strand: chain 'p' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER p 26 " --> pdb=" O VAL p 59 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL p 59 " --> pdb=" O SER p 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE p 57 " --> pdb=" O LEU p 28 " (cutoff:3.500A) Processing sheet with id=AL5, first strand: chain 'p' and resid 124 through 131 removed outlier: 6.517A pdb=" N ILE p 152 " --> pdb=" O ILE p 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA p 127 " --> pdb=" O ILE p 150 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE p 150 " --> pdb=" O ALA p 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE p 129 " --> pdb=" O SER p 148 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER p 148 " --> pdb=" O ILE p 129 " (cutoff:3.500A) Processing sheet with id=AL6, first strand: chain 'q' and resid 25 through 28 removed outlier: 5.911A pdb=" N SER q 26 " --> pdb=" O VAL q 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL q 59 " --> pdb=" O SER q 26 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE q 57 " --> pdb=" O LEU q 28 " (cutoff:3.500A) Processing sheet with id=AL7, first strand: chain 'q' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE q 152 " --> pdb=" O ILE q 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA q 127 " --> pdb=" O ILE q 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE q 150 " --> pdb=" O ALA q 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE q 129 " --> pdb=" O SER q 148 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER q 148 " --> pdb=" O ILE q 129 " (cutoff:3.500A) Processing sheet with id=AL8, first strand: chain 'r' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER r 26 " --> pdb=" O VAL r 59 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL r 59 " --> pdb=" O SER r 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE r 57 " --> pdb=" O LEU r 28 " (cutoff:3.500A) Processing sheet with id=AL9, first strand: chain 'r' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE r 152 " --> pdb=" O ILE r 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA r 127 " --> pdb=" O ILE r 150 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE r 150 " --> pdb=" O ALA r 127 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE r 129 " --> pdb=" O SER r 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER r 148 " --> pdb=" O ILE r 129 " (cutoff:3.500A) Processing sheet with id=AM1, first strand: chain 's' and resid 25 through 28 removed outlier: 5.911A pdb=" N SER s 26 " --> pdb=" O VAL s 59 " (cutoff:3.500A) removed outlier: 6.730A pdb=" N VAL s 59 " --> pdb=" O SER s 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE s 57 " --> pdb=" O LEU s 28 " (cutoff:3.500A) Processing sheet with id=AM2, first strand: chain 's' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE s 152 " --> pdb=" O ILE s 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA s 127 " --> pdb=" O ILE s 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE s 150 " --> pdb=" O ALA s 127 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE s 129 " --> pdb=" O SER s 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER s 148 " --> pdb=" O ILE s 129 " (cutoff:3.500A) Processing sheet with id=AM3, first strand: chain 't' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER t 26 " --> pdb=" O VAL t 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL t 59 " --> pdb=" O SER t 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE t 57 " --> pdb=" O LEU t 28 " (cutoff:3.500A) Processing sheet with id=AM4, first strand: chain 't' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE t 152 " --> pdb=" O ILE t 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA t 127 " --> pdb=" O ILE t 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE t 150 " --> pdb=" O ALA t 127 " (cutoff:3.500A) removed outlier: 4.571A pdb=" N ILE t 129 " --> pdb=" O SER t 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER t 148 " --> pdb=" O ILE t 129 " (cutoff:3.500A) Processing sheet with id=AM5, first strand: chain 'u' and resid 25 through 28 removed outlier: 5.911A pdb=" N SER u 26 " --> pdb=" O VAL u 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL u 59 " --> pdb=" O SER u 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE u 57 " --> pdb=" O LEU u 28 " (cutoff:3.500A) Processing sheet with id=AM6, first strand: chain 'u' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE u 152 " --> pdb=" O ILE u 125 " (cutoff:3.500A) removed outlier: 4.227A pdb=" N ALA u 127 " --> pdb=" O ILE u 150 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE u 150 " --> pdb=" O ALA u 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE u 129 " --> pdb=" O SER u 148 " (cutoff:3.500A) removed outlier: 6.752A pdb=" N SER u 148 " --> pdb=" O ILE u 129 " (cutoff:3.500A) Processing sheet with id=AM7, first strand: chain 'v' and resid 25 through 28 removed outlier: 5.909A pdb=" N SER v 26 " --> pdb=" O VAL v 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL v 59 " --> pdb=" O SER v 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE v 57 " --> pdb=" O LEU v 28 " (cutoff:3.500A) Processing sheet with id=AM8, first strand: chain 'v' and resid 124 through 131 removed outlier: 6.517A pdb=" N ILE v 152 " --> pdb=" O ILE v 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA v 127 " --> pdb=" O ILE v 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE v 150 " --> pdb=" O ALA v 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE v 129 " --> pdb=" O SER v 148 " (cutoff:3.500A) removed outlier: 6.754A pdb=" N SER v 148 " --> pdb=" O ILE v 129 " (cutoff:3.500A) Processing sheet with id=AM9, first strand: chain 'w' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER w 26 " --> pdb=" O VAL w 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL w 59 " --> pdb=" O SER w 26 " (cutoff:3.500A) removed outlier: 3.549A pdb=" N ILE w 57 " --> pdb=" O LEU w 28 " (cutoff:3.500A) Processing sheet with id=AN1, first strand: chain 'w' and resid 124 through 131 removed outlier: 6.516A pdb=" N ILE w 152 " --> pdb=" O ILE w 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA w 127 " --> pdb=" O ILE w 150 " (cutoff:3.500A) removed outlier: 6.569A pdb=" N ILE w 150 " --> pdb=" O ALA w 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE w 129 " --> pdb=" O SER w 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER w 148 " --> pdb=" O ILE w 129 " (cutoff:3.500A) Processing sheet with id=AN2, first strand: chain 'x' and resid 25 through 28 removed outlier: 5.910A pdb=" N SER x 26 " --> pdb=" O VAL x 59 " (cutoff:3.500A) removed outlier: 6.731A pdb=" N VAL x 59 " --> pdb=" O SER x 26 " (cutoff:3.500A) removed outlier: 3.548A pdb=" N ILE x 57 " --> pdb=" O LEU x 28 " (cutoff:3.500A) Processing sheet with id=AN3, first strand: chain 'x' and resid 124 through 131 removed outlier: 6.517A pdb=" N ILE x 152 " --> pdb=" O ILE x 125 " (cutoff:3.500A) removed outlier: 4.228A pdb=" N ALA x 127 " --> pdb=" O ILE x 150 " (cutoff:3.500A) removed outlier: 6.568A pdb=" N ILE x 150 " --> pdb=" O ALA x 127 " (cutoff:3.500A) removed outlier: 4.572A pdb=" N ILE x 129 " --> pdb=" O SER x 148 " (cutoff:3.500A) removed outlier: 6.753A pdb=" N SER x 148 " --> pdb=" O ILE x 129 " (cutoff:3.500A) 3264 hydrogen bonds defined for protein. 9360 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: 25.63 Time building geometry restraints manager: 21.83 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.34: 23376 1.34 - 1.46: 15071 1.46 - 1.58: 33313 1.58 - 1.70: 0 1.70 - 1.82: 264 Bond restraints: 72024 Sorted by residual: bond pdb=" CG1 ILE g 185 " pdb=" CD1 ILE g 185 " ideal model delta sigma weight residual 1.513 1.432 0.081 3.90e-02 6.57e+02 4.34e+00 bond pdb=" CG1 ILE t 185 " pdb=" CD1 ILE t 185 " ideal model delta sigma weight residual 1.513 1.432 0.081 3.90e-02 6.57e+02 4.32e+00 bond pdb=" CG1 ILE b 185 " pdb=" CD1 ILE b 185 " ideal model delta sigma weight residual 1.513 1.432 0.081 3.90e-02 6.57e+02 4.32e+00 bond pdb=" CG1 ILE l 185 " pdb=" CD1 ILE l 185 " ideal model delta sigma weight residual 1.513 1.432 0.081 3.90e-02 6.57e+02 4.29e+00 bond pdb=" CG1 ILE p 185 " pdb=" CD1 ILE p 185 " ideal model delta sigma weight residual 1.513 1.432 0.081 3.90e-02 6.57e+02 4.27e+00 ... (remaining 72019 not shown) Histogram of bond angle deviations from ideal: 96.76 - 104.18: 624 104.18 - 111.61: 32002 111.61 - 119.03: 27520 119.03 - 126.45: 36598 126.45 - 133.87: 480 Bond angle restraints: 97224 Sorted by residual: angle pdb=" N ARG Q 161 " pdb=" CA ARG Q 161 " pdb=" C ARG Q 161 " ideal model delta sigma weight residual 114.31 107.10 7.21 1.29e+00 6.01e-01 3.13e+01 angle pdb=" N ARG C 161 " pdb=" CA ARG C 161 " pdb=" C ARG C 161 " ideal model delta sigma weight residual 114.31 107.10 7.21 1.29e+00 6.01e-01 3.13e+01 angle pdb=" N ARG W 161 " pdb=" CA ARG W 161 " pdb=" C ARG W 161 " ideal model delta sigma weight residual 114.31 107.10 7.21 1.29e+00 6.01e-01 3.13e+01 angle pdb=" N ARG I 161 " pdb=" CA ARG I 161 " pdb=" C ARG I 161 " ideal model delta sigma weight residual 114.31 107.11 7.20 1.29e+00 6.01e-01 3.11e+01 angle pdb=" N ARG J 161 " pdb=" CA ARG J 161 " pdb=" C ARG J 161 " ideal model delta sigma weight residual 114.31 107.12 7.19 1.29e+00 6.01e-01 3.11e+01 ... (remaining 97219 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.04: 42154 14.04 - 28.08: 1930 28.08 - 42.12: 484 42.12 - 56.16: 0 56.16 - 70.21: 24 Dihedral angle restraints: 44592 sinusoidal: 18432 harmonic: 26160 Sorted by residual: dihedral pdb=" CA LYS w 189 " pdb=" C LYS w 189 " pdb=" N GLU w 190 " pdb=" CA GLU w 190 " ideal model delta harmonic sigma weight residual -180.00 -155.56 -24.44 0 5.00e+00 4.00e-02 2.39e+01 dihedral pdb=" CA LYS g 189 " pdb=" C LYS g 189 " pdb=" N GLU g 190 " pdb=" CA GLU g 190 " ideal model delta harmonic sigma weight residual -180.00 -155.56 -24.44 0 5.00e+00 4.00e-02 2.39e+01 dihedral pdb=" CA LYS e 189 " pdb=" C LYS e 189 " pdb=" N GLU e 190 " pdb=" CA GLU e 190 " ideal model delta harmonic sigma weight residual -180.00 -155.56 -24.44 0 5.00e+00 4.00e-02 2.39e+01 ... (remaining 44589 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.048: 7321 0.048 - 0.096: 2695 0.096 - 0.143: 1034 0.143 - 0.191: 110 0.191 - 0.239: 48 Chirality restraints: 11208 Sorted by residual: chirality pdb=" CA LEU u 78 " pdb=" N LEU u 78 " pdb=" C LEU u 78 " pdb=" CB LEU u 78 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.43e+00 chirality pdb=" CA LEU w 78 " pdb=" N LEU w 78 " pdb=" C LEU w 78 " pdb=" CB LEU w 78 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.42e+00 chirality pdb=" CA LEU h 78 " pdb=" N LEU h 78 " pdb=" C LEU h 78 " pdb=" CB LEU h 78 " both_signs ideal model delta sigma weight residual False 2.51 2.27 0.24 2.00e-01 2.50e+01 1.42e+00 ... (remaining 11205 not shown) Planarity restraints: 12456 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA LYS O 160 " 0.010 2.00e-02 2.50e+03 2.01e-02 4.04e+00 pdb=" C LYS O 160 " -0.035 2.00e-02 2.50e+03 pdb=" O LYS O 160 " 0.013 2.00e-02 2.50e+03 pdb=" N ARG O 161 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS Q 160 " 0.010 2.00e-02 2.50e+03 2.00e-02 3.99e+00 pdb=" C LYS Q 160 " -0.035 2.00e-02 2.50e+03 pdb=" O LYS Q 160 " 0.013 2.00e-02 2.50e+03 pdb=" N ARG Q 161 " 0.012 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA LYS V 160 " 0.010 2.00e-02 2.50e+03 2.00e-02 3.98e+00 pdb=" C LYS V 160 " -0.035 2.00e-02 2.50e+03 pdb=" O LYS V 160 " 0.013 2.00e-02 2.50e+03 pdb=" N ARG V 161 " 0.012 2.00e-02 2.50e+03 ... (remaining 12453 not shown) Histogram of nonbonded interaction distances: 2.19 - 2.73: 5639 2.73 - 3.28: 65015 3.28 - 3.82: 109404 3.82 - 4.36: 128745 4.36 - 4.90: 230695 Nonbonded interactions: 539498 Sorted by model distance: nonbonded pdb=" OE1 GLU f 190 " pdb=" NH1 ARG g 74 " model vdw 2.192 2.520 nonbonded pdb=" OE1 GLU m 190 " pdb=" NH1 ARG n 74 " model vdw 2.249 2.520 nonbonded pdb=" OE1 GLU n 190 " pdb=" NH1 ARG o 74 " model vdw 2.264 2.520 nonbonded pdb=" OE1 GLU s 190 " pdb=" NH1 ARG t 74 " model vdw 2.269 2.520 nonbonded pdb=" OE1 GLU j 190 " pdb=" NH1 ARG k 74 " model vdw 2.276 2.520 ... (remaining 539493 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' selection = chain 'M' selection = chain 'N' selection = chain 'O' selection = chain 'P' selection = chain 'Q' selection = chain 'R' selection = chain 'S' selection = chain 'T' selection = chain 'U' selection = chain 'V' selection = chain 'W' selection = chain 'X' } 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' selection = chain 'm' selection = chain 'n' selection = chain 'o' selection = chain 'p' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=0.01 max=1.00 mean=0.98 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 5.780 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: 0.050 Extract box with map and model: 23.390 Check model and map are aligned: 0.770 Set scattering table: 0.480 Process input model: 138.750 Find NCS groups from input model: 3.860 Set up NCS constraints: 0.820 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.020 Load rotamer database and sin/cos tables:2.210 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 176.130 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8394 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 : 0.009 0.081 72024 Z= 0.560 Angle : 0.890 8.851 97224 Z= 0.494 Chirality : 0.058 0.239 11208 Planarity : 0.006 0.047 12456 Dihedral : 9.101 70.205 27528 Min Nonbonded Distance : 2.192 Molprobity Statistics. All-atom Clashscore : 3.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 8.29 % Favored : 91.71 % Rotamer: Outliers : 0.00 % Allowed : 3.27 % Favored : 96.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -2.76 (0.08), residues: 8688 helix: -1.59 (0.07), residues: 3432 sheet: -0.38 (0.11), residues: 2088 loop : -3.00 (0.09), residues: 3168 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.026 0.007 TRP G 183 HIS 0.007 0.003 HIS p 43 PHE 0.011 0.002 PHE D 219 TYR 0.024 0.003 TYR J 332 ARG 0.008 0.001 ARG D 161 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2422 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 2422 time to evaluate : 6.500 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 215 GLN cc_start: 0.8906 (tt0) cc_final: 0.8660 (tt0) REVERT: S 252 LYS cc_start: 0.8351 (ttpm) cc_final: 0.7916 (ttmt) REVERT: S 302 THR cc_start: 0.9049 (t) cc_final: 0.8736 (p) REVERT: S 304 SER cc_start: 0.9095 (t) cc_final: 0.8855 (p) REVERT: S 330 ASP cc_start: 0.8183 (t70) cc_final: 0.7975 (t0) REVERT: T 170 CYS cc_start: 0.6231 (t) cc_final: 0.5907 (t) REVERT: T 304 SER cc_start: 0.9101 (t) cc_final: 0.8875 (p) REVERT: Q 215 GLN cc_start: 0.8939 (tt0) cc_final: 0.8603 (tt0) REVERT: Q 274 ASP cc_start: 0.8305 (m-30) cc_final: 0.8000 (m-30) REVERT: P 210 GLN cc_start: 0.8503 (tt0) cc_final: 0.8303 (tt0) REVERT: P 273 SER cc_start: 0.8946 (t) cc_final: 0.8483 (t) REVERT: P 275 HIS cc_start: 0.7786 (m-70) cc_final: 0.7560 (m-70) REVERT: P 322 SER cc_start: 0.9373 (t) cc_final: 0.9098 (t) REVERT: P 330 ASP cc_start: 0.8063 (t70) cc_final: 0.7843 (t0) REVERT: O 275 HIS cc_start: 0.7763 (m-70) cc_final: 0.7518 (m-70) REVERT: O 330 ASP cc_start: 0.8225 (t70) cc_final: 0.8004 (t0) REVERT: M 322 SER cc_start: 0.9393 (t) cc_final: 0.9174 (t) REVERT: M 330 ASP cc_start: 0.8283 (t70) cc_final: 0.7932 (t0) REVERT: L 275 HIS cc_start: 0.7858 (m-70) cc_final: 0.7446 (m-70) REVERT: L 286 THR cc_start: 0.9517 (t) cc_final: 0.9161 (m) REVERT: L 330 ASP cc_start: 0.7905 (t70) cc_final: 0.7646 (t0) REVERT: K 167 THR cc_start: 0.8440 (p) cc_final: 0.8214 (p) REVERT: K 215 GLN cc_start: 0.8952 (tt0) cc_final: 0.8520 (tt0) REVERT: K 274 ASP cc_start: 0.8346 (m-30) cc_final: 0.7775 (m-30) REVERT: K 275 HIS cc_start: 0.7951 (m-70) cc_final: 0.7480 (m-70) REVERT: J 327 ILE cc_start: 0.9238 (mt) cc_final: 0.9004 (mt) REVERT: I 159 ASP cc_start: 0.6560 (t0) cc_final: 0.6238 (t0) REVERT: I 166 ASN cc_start: 0.8600 (t0) cc_final: 0.8083 (t0) REVERT: H 330 ASP cc_start: 0.7896 (t70) cc_final: 0.7537 (t0) REVERT: G 159 ASP cc_start: 0.6770 (t0) cc_final: 0.6544 (t0) REVERT: G 206 ILE cc_start: 0.9359 (mt) cc_final: 0.9121 (mm) REVERT: F 274 ASP cc_start: 0.8348 (m-30) cc_final: 0.7834 (m-30) REVERT: F 275 HIS cc_start: 0.7588 (m-70) cc_final: 0.7250 (m-70) REVERT: E 179 ASN cc_start: 0.7991 (t0) cc_final: 0.7629 (t0) REVERT: E 260 GLU cc_start: 0.7932 (tp30) cc_final: 0.7594 (tp30) REVERT: E 311 ASP cc_start: 0.8280 (m-30) cc_final: 0.7933 (m-30) REVERT: D 311 ASP cc_start: 0.8366 (m-30) cc_final: 0.8043 (m-30) REVERT: A 206 ILE cc_start: 0.9381 (mt) cc_final: 0.9179 (mm) REVERT: A 302 THR cc_start: 0.9013 (t) cc_final: 0.8784 (p) REVERT: V 176 GLU cc_start: 0.7194 (tt0) cc_final: 0.6865 (tt0) REVERT: V 215 GLN cc_start: 0.8997 (tt0) cc_final: 0.8662 (tt0) REVERT: V 274 ASP cc_start: 0.8452 (m-30) cc_final: 0.8057 (m-30) REVERT: V 275 HIS cc_start: 0.7751 (m-70) cc_final: 0.7406 (m-70) REVERT: X 330 ASP cc_start: 0.8127 (t70) cc_final: 0.7914 (t0) REVERT: a 65 THR cc_start: 0.8946 (p) cc_final: 0.8713 (p) REVERT: b 111 GLU cc_start: 0.8127 (tt0) cc_final: 0.7873 (tt0) REVERT: b 172 ASN cc_start: 0.8744 (m110) cc_final: 0.8434 (m110) REVERT: c 61 VAL cc_start: 0.8630 (t) cc_final: 0.8408 (p) REVERT: c 103 LYS cc_start: 0.8967 (ttmt) cc_final: 0.8757 (ttpt) REVERT: c 189 LYS cc_start: 0.8860 (ttpt) cc_final: 0.8657 (ttpp) REVERT: d 71 ASP cc_start: 0.8864 (t70) cc_final: 0.8540 (t0) REVERT: d 160 GLU cc_start: 0.6996 (mm-30) cc_final: 0.6706 (mm-30) REVERT: e 103 LYS cc_start: 0.8888 (ttmt) cc_final: 0.8520 (ttmt) REVERT: e 107 TYR cc_start: 0.8565 (m-80) cc_final: 0.8364 (m-80) REVERT: e 114 LEU cc_start: 0.9467 (mt) cc_final: 0.8901 (mt) REVERT: e 152 ILE cc_start: 0.8939 (mt) cc_final: 0.8734 (mt) REVERT: e 171 LYS cc_start: 0.9066 (tmtm) cc_final: 0.8789 (tptp) REVERT: e 194 TYR cc_start: 0.8669 (m-80) cc_final: 0.8280 (m-80) REVERT: f 30 GLN cc_start: 0.8687 (mm-40) cc_final: 0.8343 (mm-40) REVERT: f 49 LYS cc_start: 0.8227 (mtpt) cc_final: 0.8001 (mtpp) REVERT: f 111 GLU cc_start: 0.7516 (tt0) cc_final: 0.7300 (tt0) REVERT: f 194 TYR cc_start: 0.8622 (m-80) cc_final: 0.8354 (m-80) REVERT: g 194 TYR cc_start: 0.8654 (m-80) cc_final: 0.8068 (m-80) REVERT: h 65 THR cc_start: 0.8852 (p) cc_final: 0.8622 (p) REVERT: h 107 TYR cc_start: 0.9069 (m-80) cc_final: 0.8829 (m-10) REVERT: h 176 ASP cc_start: 0.8041 (p0) cc_final: 0.7819 (p0) REVERT: i 65 THR cc_start: 0.8845 (p) cc_final: 0.8611 (p) REVERT: i 189 LYS cc_start: 0.8659 (ttpt) cc_final: 0.8368 (ttpp) REVERT: i 194 TYR cc_start: 0.8522 (m-80) cc_final: 0.8118 (m-80) REVERT: k 46 THR cc_start: 0.8720 (p) cc_final: 0.8400 (p) REVERT: k 103 LYS cc_start: 0.8898 (ttmt) cc_final: 0.8613 (ttmt) REVERT: l 26 SER cc_start: 0.9021 (p) cc_final: 0.8820 (t) REVERT: l 194 TYR cc_start: 0.8552 (m-80) cc_final: 0.8349 (m-80) REVERT: n 26 SER cc_start: 0.9109 (p) cc_final: 0.8893 (t) REVERT: n 91 PRO cc_start: 0.8702 (Cg_exo) cc_final: 0.8459 (Cg_endo) REVERT: n 107 TYR cc_start: 0.9047 (m-80) cc_final: 0.8627 (m-10) REVERT: n 112 GLN cc_start: 0.8697 (mt0) cc_final: 0.8377 (mt0) REVERT: n 176 ASP cc_start: 0.8063 (p0) cc_final: 0.7780 (p0) REVERT: o 26 SER cc_start: 0.8902 (p) cc_final: 0.8515 (t) REVERT: o 189 LYS cc_start: 0.8428 (ttpt) cc_final: 0.8196 (ttpp) REVERT: o 195 THR cc_start: 0.8836 (p) cc_final: 0.8481 (p) REVERT: p 60 GLN cc_start: 0.8209 (mt0) cc_final: 0.7939 (mt0) REVERT: p 103 LYS cc_start: 0.9013 (ttmt) cc_final: 0.8778 (ttmt) REVERT: p 114 LEU cc_start: 0.9587 (mt) cc_final: 0.9342 (mt) REVERT: p 171 LYS cc_start: 0.9159 (tmtm) cc_final: 0.8938 (tptp) REVERT: p 189 LYS cc_start: 0.8387 (ttpt) cc_final: 0.8168 (ttpt) REVERT: q 21 ARG cc_start: 0.7815 (ttm-80) cc_final: 0.7576 (mmm-85) REVERT: r 189 LYS cc_start: 0.8551 (ttpt) cc_final: 0.8222 (ttpp) REVERT: r 196 ASN cc_start: 0.8976 (m-40) cc_final: 0.8703 (m110) REVERT: s 65 THR cc_start: 0.8995 (p) cc_final: 0.8728 (p) REVERT: s 108 SER cc_start: 0.9138 (t) cc_final: 0.8852 (p) REVERT: t 26 SER cc_start: 0.9047 (p) cc_final: 0.8545 (t) REVERT: t 107 TYR cc_start: 0.9055 (m-80) cc_final: 0.8523 (m-10) REVERT: t 176 ASP cc_start: 0.8077 (p0) cc_final: 0.7767 (p0) REVERT: t 189 LYS cc_start: 0.8617 (ttpt) cc_final: 0.8358 (ttpp) REVERT: u 30 GLN cc_start: 0.8494 (mm-40) cc_final: 0.8285 (mm-40) REVERT: u 189 LYS cc_start: 0.8749 (ttpt) cc_final: 0.8461 (ttpp) REVERT: v 65 THR cc_start: 0.8789 (p) cc_final: 0.8498 (p) REVERT: v 107 TYR cc_start: 0.9045 (m-80) cc_final: 0.8806 (m-80) REVERT: v 111 GLU cc_start: 0.7500 (tt0) cc_final: 0.7258 (tt0) REVERT: v 189 LYS cc_start: 0.8973 (ttpt) cc_final: 0.8762 (ttpp) REVERT: w 100 ARG cc_start: 0.8591 (ttm110) cc_final: 0.8255 (ttm110) REVERT: w 160 GLU cc_start: 0.7311 (mm-30) cc_final: 0.7038 (mm-30) REVERT: x 103 LYS cc_start: 0.8959 (ttmt) cc_final: 0.8682 (ttmt) REVERT: x 111 GLU cc_start: 0.7869 (tt0) cc_final: 0.7633 (tt0) REVERT: x 114 LEU cc_start: 0.9521 (mt) cc_final: 0.9235 (mt) REVERT: x 189 LYS cc_start: 0.8569 (ttpt) cc_final: 0.8306 (ttpt) outliers start: 0 outliers final: 0 residues processed: 2422 average time/residue: 0.7936 time to fit residues: 3115.9298 Evaluate side-chains 1691 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1691 time to evaluate : 6.332 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 709 optimal weight: 0.8980 chunk 636 optimal weight: 1.9990 chunk 353 optimal weight: 0.5980 chunk 217 optimal weight: 0.4980 chunk 429 optimal weight: 0.9980 chunk 340 optimal weight: 0.8980 chunk 658 optimal weight: 0.1980 chunk 254 optimal weight: 0.6980 chunk 400 optimal weight: 0.9980 chunk 490 optimal weight: 1.9990 chunk 762 optimal weight: 1.9990 overall best weight: 0.5780 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 171 ASN S 210 GLN S 318 ASN T 210 GLN T 318 ASN R 171 ASN R 318 ASN R 331 GLN Q 318 ASN P 171 ASN P 318 ASN O 318 ASN M 210 GLN M 318 ASN K 276 ASN K 318 ASN J 215 GLN G 179 ASN G 291 GLN F 210 GLN D 171 ASN C 215 GLN B 318 ASN A 210 GLN A 318 ASN W 171 ASN W 318 ASN V 318 ASN U 171 ASN U 318 ASN U 331 GLN X 171 ASN ** a 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 196 ASN b 44 ASN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 112 GLN ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 60 GLN ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 27 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** m 34 ASN m 112 GLN ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 27 ASN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 196 ASN o 34 ASN ** o 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 112 GLN ** p 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 27 ASN q 55 GLN ** q 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 112 GLN ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 60 GLN s 88 GLN ** s 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 172 ASN s 196 ASN ** t 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 ASN ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 60 GLN ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 112 GLN ** x 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 52 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8425 moved from start: 0.2218 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 72024 Z= 0.198 Angle : 0.523 7.394 97224 Z= 0.279 Chirality : 0.044 0.191 11208 Planarity : 0.003 0.030 12456 Dihedral : 4.686 26.707 9600 Min Nonbonded Distance : 2.124 Molprobity Statistics. All-atom Clashscore : 7.74 Ramachandran Plot: Outliers : 0.00 % Allowed : 4.65 % Favored : 95.35 % Rotamer: Outliers : 1.90 % Allowed : 11.33 % Favored : 86.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.72 (0.09), residues: 8688 helix: 1.15 (0.08), residues: 3408 sheet: -0.09 (0.11), residues: 2208 loop : -2.73 (0.10), residues: 3072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.002 TRP R 183 HIS 0.002 0.001 HIS M 324 PHE 0.012 0.001 PHE F 193 TYR 0.015 0.001 TYR q 194 ARG 0.005 0.000 ARG W 197 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2205 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 153 poor density : 2052 time to evaluate : 6.528 Fit side-chains revert: symmetry clash revert: symmetry clash REVERT: S 176 GLU cc_start: 0.8014 (mm-30) cc_final: 0.7766 (tp30) REVERT: S 223 TYR cc_start: 0.8942 (OUTLIER) cc_final: 0.8703 (m-10) REVERT: S 249 GLU cc_start: 0.6984 (mm-30) cc_final: 0.6705 (tp30) REVERT: R 275 HIS cc_start: 0.7831 (m-70) cc_final: 0.7605 (m-70) REVERT: Q 274 ASP cc_start: 0.8112 (m-30) cc_final: 0.7626 (m-30) REVERT: P 176 GLU cc_start: 0.7566 (mm-30) cc_final: 0.7227 (tp30) REVERT: P 223 TYR cc_start: 0.8979 (OUTLIER) cc_final: 0.8484 (m-10) REVERT: P 275 HIS cc_start: 0.7759 (m-70) cc_final: 0.7410 (m-70) REVERT: O 166 ASN cc_start: 0.8749 (t0) cc_final: 0.8398 (t0) REVERT: O 268 LYS cc_start: 0.8767 (OUTLIER) cc_final: 0.8541 (mttt) REVERT: O 275 HIS cc_start: 0.7673 (m-70) cc_final: 0.7386 (m-70) REVERT: M 176 GLU cc_start: 0.7950 (mm-30) cc_final: 0.7616 (tp30) REVERT: L 176 GLU cc_start: 0.7909 (mm-30) cc_final: 0.7267 (tp30) REVERT: L 275 HIS cc_start: 0.7758 (m-70) cc_final: 0.7533 (m-70) REVERT: L 330 ASP cc_start: 0.7914 (t70) cc_final: 0.7594 (t0) REVERT: K 205 GLU cc_start: 0.8430 (mm-30) cc_final: 0.7904 (mm-30) REVERT: K 274 ASP cc_start: 0.8216 (m-30) cc_final: 0.7643 (m-30) REVERT: K 275 HIS cc_start: 0.7847 (m-70) cc_final: 0.7382 (m-70) REVERT: J 166 ASN cc_start: 0.8884 (t0) cc_final: 0.8657 (t0) REVERT: J 223 TYR cc_start: 0.8992 (OUTLIER) cc_final: 0.8623 (m-10) REVERT: J 228 VAL cc_start: 0.8609 (t) cc_final: 0.8398 (t) REVERT: I 166 ASN cc_start: 0.8615 (t0) cc_final: 0.8142 (t0) REVERT: I 176 GLU cc_start: 0.7684 (mm-30) cc_final: 0.7106 (tp30) REVERT: H 159 ASP cc_start: 0.7073 (t0) cc_final: 0.6830 (t0) REVERT: G 159 ASP cc_start: 0.6793 (t0) cc_final: 0.6556 (t0) REVERT: G 180 ASP cc_start: 0.8072 (m-30) cc_final: 0.7858 (m-30) REVERT: G 206 ILE cc_start: 0.9345 (mt) cc_final: 0.9097 (mt) REVERT: G 223 TYR cc_start: 0.8873 (OUTLIER) cc_final: 0.8657 (m-10) REVERT: E 179 ASN cc_start: 0.8166 (t0) cc_final: 0.7794 (t0) REVERT: E 211 GLN cc_start: 0.8271 (tm-30) cc_final: 0.7845 (tt0) REVERT: E 223 TYR cc_start: 0.8945 (OUTLIER) cc_final: 0.8593 (m-10) REVERT: E 260 GLU cc_start: 0.7889 (tp30) cc_final: 0.7685 (tp30) REVERT: E 307 GLU cc_start: 0.6759 (tt0) cc_final: 0.6533 (tt0) REVERT: E 311 ASP cc_start: 0.8169 (m-30) cc_final: 0.7857 (m-30) REVERT: D 205 GLU cc_start: 0.8315 (mm-30) cc_final: 0.8014 (mm-30) REVERT: D 210 GLN cc_start: 0.8351 (tt0) cc_final: 0.8081 (tt0) REVERT: D 223 TYR cc_start: 0.8909 (OUTLIER) cc_final: 0.8327 (m-10) REVERT: D 302 THR cc_start: 0.9240 (t) cc_final: 0.8875 (p) REVERT: D 307 GLU cc_start: 0.6755 (tt0) cc_final: 0.6540 (tt0) REVERT: C 166 ASN cc_start: 0.8835 (t0) cc_final: 0.8564 (t0) REVERT: B 159 ASP cc_start: 0.6665 (t0) cc_final: 0.6270 (t0) REVERT: B 206 ILE cc_start: 0.9517 (mm) cc_final: 0.9184 (mt) REVERT: A 176 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7684 (tp30) REVERT: A 193 PHE cc_start: 0.9199 (t80) cc_final: 0.8851 (t80) REVERT: A 206 ILE cc_start: 0.9355 (mt) cc_final: 0.9058 (mt) REVERT: V 205 GLU cc_start: 0.8414 (mm-30) cc_final: 0.7839 (mm-30) REVERT: V 215 GLN cc_start: 0.8978 (tt0) cc_final: 0.8544 (tt0) REVERT: V 223 TYR cc_start: 0.8878 (OUTLIER) cc_final: 0.8558 (m-10) REVERT: V 241 GLU cc_start: 0.7530 (mp0) cc_final: 0.7289 (mp0) REVERT: V 274 ASP cc_start: 0.8140 (m-30) cc_final: 0.7678 (m-30) REVERT: V 275 HIS cc_start: 0.7669 (m-70) cc_final: 0.7269 (m-70) REVERT: U 176 GLU cc_start: 0.8055 (mm-30) cc_final: 0.7672 (tp30) REVERT: U 223 TYR cc_start: 0.8990 (OUTLIER) cc_final: 0.8541 (m-10) REVERT: U 263 TYR cc_start: 0.9191 (p90) cc_final: 0.8839 (p90) REVERT: X 176 GLU cc_start: 0.7777 (mm-30) cc_final: 0.7555 (tp30) REVERT: a 21 ARG cc_start: 0.7535 (mmm-85) cc_final: 0.7148 (mmt90) REVERT: b 26 SER cc_start: 0.9102 (p) cc_final: 0.8790 (t) REVERT: b 89 MET cc_start: 0.7989 (mmm) cc_final: 0.7686 (mmt) REVERT: b 108 SER cc_start: 0.9236 (t) cc_final: 0.9000 (p) REVERT: b 176 ASP cc_start: 0.8033 (p0) cc_final: 0.7600 (p0) REVERT: b 194 TYR cc_start: 0.8643 (m-80) cc_final: 0.8264 (m-80) REVERT: c 42 ARG cc_start: 0.8682 (ttm-80) cc_final: 0.8423 (ttp-110) REVERT: c 189 LYS cc_start: 0.8849 (ttpt) cc_final: 0.8620 (ttpp) REVERT: d 71 ASP cc_start: 0.8666 (t70) cc_final: 0.8291 (t0) REVERT: d 160 GLU cc_start: 0.7111 (mm-30) cc_final: 0.6877 (mm-30) REVERT: e 60 GLN cc_start: 0.8521 (mt0) cc_final: 0.8235 (mt0) REVERT: e 102 GLU cc_start: 0.8134 (mt-10) cc_final: 0.7882 (mt-10) REVERT: e 114 LEU cc_start: 0.9391 (mt) cc_final: 0.8902 (mt) REVERT: f 37 ILE cc_start: 0.9422 (mt) cc_final: 0.9150 (mt) REVERT: g 60 GLN cc_start: 0.8322 (mt0) cc_final: 0.8021 (mt0) REVERT: g 176 ASP cc_start: 0.7763 (p0) cc_final: 0.7470 (p0) REVERT: g 194 TYR cc_start: 0.8492 (m-80) cc_final: 0.8123 (m-80) REVERT: h 107 TYR cc_start: 0.9076 (m-80) cc_final: 0.8805 (m-10) REVERT: h 176 ASP cc_start: 0.8107 (p0) cc_final: 0.7805 (p0) REVERT: i 189 LYS cc_start: 0.8783 (ttpt) cc_final: 0.8505 (ttpp) REVERT: i 194 TYR cc_start: 0.8473 (m-80) cc_final: 0.8108 (m-80) REVERT: i 195 THR cc_start: 0.8898 (p) cc_final: 0.8661 (p) REVERT: j 114 LEU cc_start: 0.9456 (mt) cc_final: 0.9164 (mt) REVERT: k 46 THR cc_start: 0.8461 (p) cc_final: 0.8257 (p) REVERT: k 103 LYS cc_start: 0.9020 (ttmt) cc_final: 0.8756 (ttpt) REVERT: k 194 TYR cc_start: 0.8627 (m-80) cc_final: 0.8346 (m-80) REVERT: l 103 LYS cc_start: 0.9091 (ttpt) cc_final: 0.8831 (ttmt) REVERT: l 176 ASP cc_start: 0.7915 (p0) cc_final: 0.7594 (p0) REVERT: l 189 LYS cc_start: 0.8620 (ttpt) cc_final: 0.8403 (ttpp) REVERT: l 194 TYR cc_start: 0.8473 (m-80) cc_final: 0.8182 (m-80) REVERT: m 176 ASP cc_start: 0.7918 (p0) cc_final: 0.7717 (p0) REVERT: n 26 SER cc_start: 0.9083 (p) cc_final: 0.8855 (t) REVERT: n 107 TYR cc_start: 0.9082 (m-80) cc_final: 0.8595 (m-10) REVERT: n 176 ASP cc_start: 0.8070 (p0) cc_final: 0.7773 (p0) REVERT: o 21 ARG cc_start: 0.7495 (mmm-85) cc_final: 0.7254 (mmt90) REVERT: o 26 SER cc_start: 0.8990 (p) cc_final: 0.8763 (t) REVERT: o 30 GLN cc_start: 0.8563 (mm-40) cc_final: 0.8176 (mm-40) REVERT: o 189 LYS cc_start: 0.8791 (ttpt) cc_final: 0.8519 (ttpp) REVERT: p 191 GLU cc_start: 0.7247 (OUTLIER) cc_final: 0.6966 (mm-30) REVERT: q 113 ARG cc_start: 0.9009 (ttp80) cc_final: 0.8802 (mtp180) REVERT: q 114 LEU cc_start: 0.9578 (mt) cc_final: 0.9150 (mt) REVERT: q 194 TYR cc_start: 0.8608 (m-80) cc_final: 0.8317 (m-80) REVERT: r 176 ASP cc_start: 0.8025 (p0) cc_final: 0.7687 (p0) REVERT: s 27 ASN cc_start: 0.8662 (t0) cc_final: 0.8369 (t0) REVERT: s 72 LEU cc_start: 0.9086 (mt) cc_final: 0.8780 (mt) REVERT: s 103 LYS cc_start: 0.8838 (tttt) cc_final: 0.8529 (mtmt) REVERT: t 26 SER cc_start: 0.8980 (p) cc_final: 0.8673 (t) REVERT: t 107 TYR cc_start: 0.9120 (m-80) cc_final: 0.8650 (m-10) REVERT: t 176 ASP cc_start: 0.8114 (p0) cc_final: 0.7739 (p0) REVERT: u 189 LYS cc_start: 0.8772 (ttpt) cc_final: 0.8551 (ttpp) REVERT: v 107 TYR cc_start: 0.9189 (m-80) cc_final: 0.8605 (m-80) REVERT: v 160 GLU cc_start: 0.7250 (mm-30) cc_final: 0.7030 (mm-30) REVERT: w 100 ARG cc_start: 0.8480 (ttm110) cc_final: 0.8194 (ttm110) REVERT: w 113 ARG cc_start: 0.8571 (ttt180) cc_final: 0.8301 (ttt180) REVERT: w 176 ASP cc_start: 0.7893 (p0) cc_final: 0.7661 (p0) REVERT: x 103 LYS cc_start: 0.8940 (ttmt) cc_final: 0.8706 (ttmt) outliers start: 153 outliers final: 93 residues processed: 2137 average time/residue: 0.7500 time to fit residues: 2568.1563 Evaluate side-chains 1802 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 103 poor density : 1699 time to evaluate : 6.369 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 161 ARG Chi-restraints excluded: chain S residue 223 TYR Chi-restraints excluded: chain S residue 247 ASP Chi-restraints excluded: chain S residue 336 SER Chi-restraints excluded: chain R residue 223 TYR Chi-restraints excluded: chain Q residue 174 LEU Chi-restraints excluded: chain Q residue 338 LEU Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 250 LEU Chi-restraints excluded: chain O residue 268 LYS Chi-restraints excluded: chain M residue 167 THR Chi-restraints excluded: chain L residue 223 TYR Chi-restraints excluded: chain L residue 294 GLU Chi-restraints excluded: chain K residue 273 SER Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 286 THR Chi-restraints excluded: chain I residue 245 SER Chi-restraints excluded: chain G residue 223 TYR Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 247 ASP Chi-restraints excluded: chain F residue 294 GLU Chi-restraints excluded: chain E residue 223 TYR Chi-restraints excluded: chain E residue 231 LYS Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 229 SER Chi-restraints excluded: chain D residue 251 ASP Chi-restraints excluded: chain D residue 257 LEU Chi-restraints excluded: chain B residue 247 ASP Chi-restraints excluded: chain A residue 167 THR Chi-restraints excluded: chain A residue 336 SER Chi-restraints excluded: chain W residue 206 ILE Chi-restraints excluded: chain W residue 223 TYR Chi-restraints excluded: chain W residue 241 GLU Chi-restraints excluded: chain V residue 174 LEU Chi-restraints excluded: chain V residue 223 TYR Chi-restraints excluded: chain V residue 273 SER Chi-restraints excluded: chain U residue 196 CYS Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 247 ASP Chi-restraints excluded: chain X residue 229 SER Chi-restraints excluded: chain X residue 302 THR Chi-restraints excluded: chain a residue 27 ASN Chi-restraints excluded: chain a residue 58 SER Chi-restraints excluded: chain a residue 155 SER Chi-restraints excluded: chain b residue 27 ASN Chi-restraints excluded: chain b residue 148 SER Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain c residue 27 ASN Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain d residue 41 GLU Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 183 SER Chi-restraints excluded: chain e residue 82 GLU Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain f residue 27 ASN Chi-restraints excluded: chain f residue 58 SER Chi-restraints excluded: chain f residue 148 SER Chi-restraints excluded: chain g residue 27 ASN Chi-restraints excluded: chain g residue 97 SER Chi-restraints excluded: chain g residue 186 LEU Chi-restraints excluded: chain h residue 27 ASN Chi-restraints excluded: chain h residue 148 SER Chi-restraints excluded: chain i residue 27 ASN Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain j residue 41 GLU Chi-restraints excluded: chain j residue 108 SER Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 155 SER Chi-restraints excluded: chain l residue 27 ASN Chi-restraints excluded: chain l residue 155 SER Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 145 MET Chi-restraints excluded: chain m residue 186 LEU Chi-restraints excluded: chain n residue 186 LEU Chi-restraints excluded: chain o residue 27 ASN Chi-restraints excluded: chain o residue 132 SER Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain o residue 196 ASN Chi-restraints excluded: chain p residue 41 GLU Chi-restraints excluded: chain p residue 155 SER Chi-restraints excluded: chain p residue 186 LEU Chi-restraints excluded: chain p residue 191 GLU Chi-restraints excluded: chain q residue 155 SER Chi-restraints excluded: chain r residue 27 ASN Chi-restraints excluded: chain r residue 155 SER Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain s residue 186 LEU Chi-restraints excluded: chain t residue 27 ASN Chi-restraints excluded: chain t residue 186 LEU Chi-restraints excluded: chain u residue 27 ASN Chi-restraints excluded: chain u residue 196 ASN Chi-restraints excluded: chain v residue 27 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 148 SER Chi-restraints excluded: chain w residue 27 ASN Chi-restraints excluded: chain w residue 108 SER Chi-restraints excluded: chain x residue 27 ASN Chi-restraints excluded: chain x residue 41 GLU Chi-restraints excluded: chain x residue 61 VAL Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 155 SER Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 423 optimal weight: 6.9990 chunk 236 optimal weight: 2.9990 chunk 634 optimal weight: 2.9990 chunk 519 optimal weight: 0.5980 chunk 210 optimal weight: 0.8980 chunk 764 optimal weight: 0.6980 chunk 825 optimal weight: 1.9990 chunk 680 optimal weight: 2.9990 chunk 757 optimal weight: 0.7980 chunk 260 optimal weight: 2.9990 chunk 613 optimal weight: 1.9990 overall best weight: 0.9982 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 275 HIS R 331 GLN Q 166 ASN Q 275 HIS N 171 ASN L 171 ASN I 318 ASN H 171 ASN G 299 ASN G 318 ASN F 171 ASN E 275 HIS B 171 ASN U 331 GLN X 275 HIS ** a 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 112 GLN ** a 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 172 ASN ** b 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 112 GLN ** d 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 34 ASN ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 60 GLN h 112 GLN ** h 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** j 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 112 GLN ** j 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 30 GLN ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 88 GLN ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 196 ASN n 112 GLN ** n 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 60 GLN ** p 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 88 GLN ** p 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** q 112 GLN ** q 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 196 ASN ** s 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 112 GLN ** t 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** u 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 112 GLN ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x 112 GLN ** x 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8498 moved from start: 0.2994 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 72024 Z= 0.288 Angle : 0.558 7.807 97224 Z= 0.293 Chirality : 0.045 0.190 11208 Planarity : 0.003 0.032 12456 Dihedral : 4.523 25.017 9600 Min Nonbonded Distance : 2.104 Molprobity Statistics. All-atom Clashscore : 8.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 6.64 % Favored : 93.36 % Rotamer: Outliers : 2.99 % Allowed : 13.45 % Favored : 83.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.10 (0.09), residues: 8688 helix: 1.82 (0.09), residues: 3432 sheet: 0.09 (0.11), residues: 2160 loop : -2.46 (0.11), residues: 3096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.011 0.002 TRP V 183 HIS 0.003 0.001 HIS D 324 PHE 0.014 0.001 PHE S 335 TYR 0.016 0.001 TYR q 194 ARG 0.007 0.001 ARG L 197 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2005 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1764 time to evaluate : 6.453 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 176 GLU cc_start: 0.8012 (mm-30) cc_final: 0.7809 (tp30) REVERT: S 238 LEU cc_start: 0.9364 (OUTLIER) cc_final: 0.9021 (pp) REVERT: T 238 LEU cc_start: 0.9452 (OUTLIER) cc_final: 0.9068 (pp) REVERT: R 238 LEU cc_start: 0.9279 (OUTLIER) cc_final: 0.8988 (pp) REVERT: R 330 ASP cc_start: 0.8215 (t70) cc_final: 0.7959 (t0) REVERT: Q 274 ASP cc_start: 0.8396 (m-30) cc_final: 0.8106 (m-30) REVERT: P 176 GLU cc_start: 0.7686 (mm-30) cc_final: 0.7328 (tp30) REVERT: P 223 TYR cc_start: 0.9090 (OUTLIER) cc_final: 0.8568 (m-10) REVERT: P 238 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8877 (pp) REVERT: O 166 ASN cc_start: 0.8751 (t0) cc_final: 0.8358 (t0) REVERT: O 176 GLU cc_start: 0.7834 (mm-30) cc_final: 0.7307 (tp30) REVERT: O 238 LEU cc_start: 0.9358 (OUTLIER) cc_final: 0.9004 (pp) REVERT: N 161 ARG cc_start: 0.8718 (ttp-170) cc_final: 0.8376 (ttp-170) REVERT: M 176 GLU cc_start: 0.7853 (mm-30) cc_final: 0.7585 (tp30) REVERT: M 238 LEU cc_start: 0.9303 (OUTLIER) cc_final: 0.8974 (pp) REVERT: L 176 GLU cc_start: 0.8043 (mm-30) cc_final: 0.7459 (tp30) REVERT: L 238 LEU cc_start: 0.9226 (OUTLIER) cc_final: 0.8937 (pp) REVERT: K 179 ASN cc_start: 0.7805 (t0) cc_final: 0.7598 (t0) REVERT: K 205 GLU cc_start: 0.8496 (mm-30) cc_final: 0.8145 (mm-30) REVERT: K 233 GLU cc_start: 0.7487 (tp30) cc_final: 0.7281 (mm-30) REVERT: K 238 LEU cc_start: 0.9266 (OUTLIER) cc_final: 0.8922 (pp) REVERT: K 241 GLU cc_start: 0.7482 (mp0) cc_final: 0.7191 (mp0) REVERT: K 274 ASP cc_start: 0.8104 (m-30) cc_final: 0.7543 (m-30) REVERT: K 275 HIS cc_start: 0.7803 (m-70) cc_final: 0.7412 (m-70) REVERT: J 176 GLU cc_start: 0.7830 (mm-30) cc_final: 0.7615 (tp30) REVERT: J 223 TYR cc_start: 0.9103 (OUTLIER) cc_final: 0.8636 (m-10) REVERT: J 238 LEU cc_start: 0.9236 (OUTLIER) cc_final: 0.8854 (pp) REVERT: J 327 ILE cc_start: 0.9181 (mt) cc_final: 0.8964 (mt) REVERT: I 166 ASN cc_start: 0.8762 (t0) cc_final: 0.8354 (t0) REVERT: H 159 ASP cc_start: 0.6875 (t0) cc_final: 0.6596 (t0) REVERT: H 206 ILE cc_start: 0.9304 (mt) cc_final: 0.9100 (mp) REVERT: H 238 LEU cc_start: 0.9433 (OUTLIER) cc_final: 0.9088 (pp) REVERT: G 299 ASN cc_start: 0.9014 (OUTLIER) cc_final: 0.8737 (t0) REVERT: F 238 LEU cc_start: 0.9272 (OUTLIER) cc_final: 0.8960 (pp) REVERT: E 179 ASN cc_start: 0.8034 (t0) cc_final: 0.7815 (t0) REVERT: E 211 GLN cc_start: 0.8249 (tm-30) cc_final: 0.8029 (tt0) REVERT: E 223 TYR cc_start: 0.8962 (OUTLIER) cc_final: 0.8559 (m-10) REVERT: E 274 ASP cc_start: 0.8243 (m-30) cc_final: 0.7741 (m-30) REVERT: E 275 HIS cc_start: 0.7744 (m90) cc_final: 0.7322 (m-70) REVERT: E 307 GLU cc_start: 0.6722 (tt0) cc_final: 0.6508 (tt0) REVERT: D 211 GLN cc_start: 0.8108 (tt0) cc_final: 0.7800 (tt0) REVERT: D 223 TYR cc_start: 0.9098 (OUTLIER) cc_final: 0.8581 (m-10) REVERT: D 238 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8806 (pp) REVERT: D 245 SER cc_start: 0.8314 (OUTLIER) cc_final: 0.7932 (p) REVERT: D 275 HIS cc_start: 0.7770 (m-70) cc_final: 0.7499 (m-70) REVERT: D 302 THR cc_start: 0.9265 (t) cc_final: 0.8811 (p) REVERT: C 166 ASN cc_start: 0.8755 (t0) cc_final: 0.8432 (t0) REVERT: C 238 LEU cc_start: 0.9336 (OUTLIER) cc_final: 0.9001 (pp) REVERT: B 159 ASP cc_start: 0.6613 (t0) cc_final: 0.6335 (t0) REVERT: B 238 LEU cc_start: 0.9371 (OUTLIER) cc_final: 0.9003 (pp) REVERT: A 176 GLU cc_start: 0.8062 (mm-30) cc_final: 0.7806 (tp30) REVERT: A 228 VAL cc_start: 0.9139 (t) cc_final: 0.8840 (m) REVERT: A 238 LEU cc_start: 0.9277 (OUTLIER) cc_final: 0.8974 (pp) REVERT: W 238 LEU cc_start: 0.9265 (OUTLIER) cc_final: 0.8980 (pp) REVERT: W 275 HIS cc_start: 0.7842 (m-70) cc_final: 0.7627 (m-70) REVERT: V 223 TYR cc_start: 0.8910 (OUTLIER) cc_final: 0.8540 (m-10) REVERT: V 274 ASP cc_start: 0.8191 (m-30) cc_final: 0.7586 (m-30) REVERT: V 275 HIS cc_start: 0.7785 (m-70) cc_final: 0.7365 (m-70) REVERT: U 223 TYR cc_start: 0.9148 (OUTLIER) cc_final: 0.8758 (m-10) REVERT: U 238 LEU cc_start: 0.9175 (OUTLIER) cc_final: 0.8857 (pp) REVERT: U 275 HIS cc_start: 0.7596 (m-70) cc_final: 0.7320 (m-70) REVERT: X 166 ASN cc_start: 0.8783 (t0) cc_final: 0.8570 (t0) REVERT: a 23 GLU cc_start: 0.7808 (OUTLIER) cc_final: 0.7465 (tt0) REVERT: a 89 MET cc_start: 0.7859 (mtp) cc_final: 0.7551 (mtt) REVERT: b 26 SER cc_start: 0.9246 (p) cc_final: 0.9016 (p) REVERT: b 111 GLU cc_start: 0.8165 (tt0) cc_final: 0.7902 (tt0) REVERT: b 176 ASP cc_start: 0.8155 (p0) cc_final: 0.7554 (p0) REVERT: c 30 GLN cc_start: 0.8599 (mm-40) cc_final: 0.8125 (mm-40) REVERT: c 89 MET cc_start: 0.8525 (mmm) cc_final: 0.8028 (mmt) REVERT: c 189 LYS cc_start: 0.8924 (ttpt) cc_final: 0.8668 (ttpp) REVERT: c 194 TYR cc_start: 0.8469 (m-80) cc_final: 0.8184 (m-80) REVERT: d 134 ASP cc_start: 0.6440 (m-30) cc_final: 0.5960 (m-30) REVERT: d 160 GLU cc_start: 0.7303 (mm-30) cc_final: 0.6952 (mm-30) REVERT: g 171 LYS cc_start: 0.9331 (tptm) cc_final: 0.9080 (tptp) REVERT: g 176 ASP cc_start: 0.7944 (p0) cc_final: 0.7660 (p0) REVERT: g 194 TYR cc_start: 0.8506 (m-80) cc_final: 0.8100 (m-80) REVERT: h 107 TYR cc_start: 0.9099 (m-80) cc_final: 0.8838 (m-10) REVERT: i 189 LYS cc_start: 0.8891 (ttpt) cc_final: 0.8616 (ttpp) REVERT: j 44 ASN cc_start: 0.9405 (t0) cc_final: 0.8906 (t0) REVERT: j 113 ARG cc_start: 0.8979 (OUTLIER) cc_final: 0.8735 (ttp80) REVERT: j 114 LEU cc_start: 0.9562 (mt) cc_final: 0.9253 (mt) REVERT: j 171 LYS cc_start: 0.9396 (tmtm) cc_final: 0.8994 (tptm) REVERT: l 48 ARG cc_start: 0.7793 (mmt-90) cc_final: 0.7559 (mmt180) REVERT: l 103 LYS cc_start: 0.9097 (ttpt) cc_final: 0.8866 (ttmt) REVERT: l 176 ASP cc_start: 0.7883 (p0) cc_final: 0.7674 (p0) REVERT: m 60 GLN cc_start: 0.8388 (mt0) cc_final: 0.8128 (mt0) REVERT: m 176 ASP cc_start: 0.8086 (p0) cc_final: 0.7846 (p0) REVERT: m 194 TYR cc_start: 0.8635 (m-80) cc_final: 0.8223 (m-80) REVERT: n 26 SER cc_start: 0.9036 (p) cc_final: 0.8819 (t) REVERT: n 107 TYR cc_start: 0.9119 (m-80) cc_final: 0.8866 (m-10) REVERT: n 176 ASP cc_start: 0.8117 (p0) cc_final: 0.7753 (p0) REVERT: o 30 GLN cc_start: 0.8521 (mm-40) cc_final: 0.8138 (mm-40) REVERT: o 145 MET cc_start: 0.8304 (tpp) cc_final: 0.8015 (tpp) REVERT: o 189 LYS cc_start: 0.8932 (ttpt) cc_final: 0.8615 (ttpp) REVERT: o 194 TYR cc_start: 0.8695 (m-80) cc_final: 0.8345 (m-80) REVERT: p 171 LYS cc_start: 0.9379 (tptm) cc_final: 0.8932 (tmtt) REVERT: q 168 ARG cc_start: 0.8892 (tpt170) cc_final: 0.8673 (tpt90) REVERT: q 194 TYR cc_start: 0.8590 (m-80) cc_final: 0.8315 (m-80) REVERT: r 176 ASP cc_start: 0.7920 (p0) cc_final: 0.7611 (p0) REVERT: r 194 TYR cc_start: 0.8409 (m-80) cc_final: 0.8100 (m-80) REVERT: s 176 ASP cc_start: 0.8098 (p0) cc_final: 0.7872 (p0) REVERT: t 107 TYR cc_start: 0.9130 (m-80) cc_final: 0.8832 (m-10) REVERT: u 189 LYS cc_start: 0.8830 (ttpt) cc_final: 0.8544 (ttpp) REVERT: v 128 LYS cc_start: 0.9066 (mmmt) cc_final: 0.8804 (mmtm) REVERT: v 194 TYR cc_start: 0.8582 (m-80) cc_final: 0.8253 (m-80) REVERT: w 74 ARG cc_start: 0.8410 (ttp80) cc_final: 0.8171 (ttp80) REVERT: w 113 ARG cc_start: 0.8618 (ttt180) cc_final: 0.8355 (ttt180) REVERT: w 171 LYS cc_start: 0.9340 (tptm) cc_final: 0.9090 (tptp) REVERT: w 176 ASP cc_start: 0.8154 (p0) cc_final: 0.7849 (p0) REVERT: w 194 TYR cc_start: 0.8582 (m-80) cc_final: 0.8281 (m-80) REVERT: x 168 ARG cc_start: 0.8624 (tpt170) cc_final: 0.8416 (tpt170) REVERT: x 171 LYS cc_start: 0.9385 (tptm) cc_final: 0.8854 (tmtt) outliers start: 241 outliers final: 158 residues processed: 1914 average time/residue: 0.7947 time to fit residues: 2457.8492 Evaluate side-chains 1778 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 185 poor density : 1593 time to evaluate : 6.419 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 196 CYS Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 247 ASP Chi-restraints excluded: chain S residue 336 SER Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 247 ASP Chi-restraints excluded: chain R residue 223 TYR Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 250 LEU Chi-restraints excluded: chain R residue 331 GLN Chi-restraints excluded: chain Q residue 174 LEU Chi-restraints excluded: chain Q residue 249 GLU Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain Q residue 338 LEU Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 248 THR Chi-restraints excluded: chain P residue 302 THR Chi-restraints excluded: chain P residue 336 SER Chi-restraints excluded: chain O residue 238 LEU Chi-restraints excluded: chain O residue 294 GLU Chi-restraints excluded: chain O residue 296 CYS Chi-restraints excluded: chain O residue 338 LEU Chi-restraints excluded: chain N residue 223 TYR Chi-restraints excluded: chain N residue 251 ASP Chi-restraints excluded: chain N residue 273 SER Chi-restraints excluded: chain N residue 296 CYS Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 248 THR Chi-restraints excluded: chain M residue 296 CYS Chi-restraints excluded: chain M residue 336 SER Chi-restraints excluded: chain L residue 223 TYR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 294 GLU Chi-restraints excluded: chain L residue 296 CYS Chi-restraints excluded: chain L residue 307 GLU Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 273 SER Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 296 CYS Chi-restraints excluded: chain J residue 336 SER Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain H residue 223 TYR Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain G residue 161 ARG Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 299 ASN Chi-restraints excluded: chain F residue 220 ILE Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 250 LEU Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain E residue 223 TYR Chi-restraints excluded: chain E residue 231 LYS Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain E residue 338 LEU Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 231 LYS Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 245 SER Chi-restraints excluded: chain D residue 251 ASP Chi-restraints excluded: chain D residue 257 LEU Chi-restraints excluded: chain D residue 294 GLU Chi-restraints excluded: chain D residue 306 ARG Chi-restraints excluded: chain D residue 338 LEU Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 242 ARG Chi-restraints excluded: chain C residue 294 GLU Chi-restraints excluded: chain C residue 296 CYS Chi-restraints excluded: chain B residue 223 TYR Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain B residue 296 CYS Chi-restraints excluded: chain A residue 167 THR Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 249 GLU Chi-restraints excluded: chain A residue 336 SER Chi-restraints excluded: chain W residue 223 TYR Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 250 LEU Chi-restraints excluded: chain V residue 174 LEU Chi-restraints excluded: chain V residue 223 TYR Chi-restraints excluded: chain V residue 273 SER Chi-restraints excluded: chain V residue 296 CYS Chi-restraints excluded: chain V residue 302 THR Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 247 ASP Chi-restraints excluded: chain U residue 248 THR Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain U residue 306 ARG Chi-restraints excluded: chain U residue 338 LEU Chi-restraints excluded: chain X residue 196 CYS Chi-restraints excluded: chain X residue 247 ASP Chi-restraints excluded: chain X residue 338 LEU Chi-restraints excluded: chain a residue 23 GLU Chi-restraints excluded: chain a residue 27 ASN Chi-restraints excluded: chain a residue 58 SER Chi-restraints excluded: chain a residue 155 SER Chi-restraints excluded: chain b residue 27 ASN Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain c residue 27 ASN Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 41 GLU Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 155 SER Chi-restraints excluded: chain d residue 183 SER Chi-restraints excluded: chain e residue 25 ILE Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain f residue 27 ASN Chi-restraints excluded: chain f residue 58 SER Chi-restraints excluded: chain f residue 108 SER Chi-restraints excluded: chain g residue 27 ASN Chi-restraints excluded: chain g residue 85 ASP Chi-restraints excluded: chain g residue 97 SER Chi-restraints excluded: chain g residue 145 MET Chi-restraints excluded: chain g residue 186 LEU Chi-restraints excluded: chain h residue 27 ASN Chi-restraints excluded: chain h residue 41 GLU Chi-restraints excluded: chain h residue 148 SER Chi-restraints excluded: chain h residue 186 LEU Chi-restraints excluded: chain i residue 27 ASN Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 148 SER Chi-restraints excluded: chain i residue 196 ASN Chi-restraints excluded: chain j residue 58 SER Chi-restraints excluded: chain j residue 108 SER Chi-restraints excluded: chain j residue 113 ARG Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 155 SER Chi-restraints excluded: chain k residue 155 SER Chi-restraints excluded: chain k residue 193 VAL Chi-restraints excluded: chain l residue 27 ASN Chi-restraints excluded: chain l residue 155 SER Chi-restraints excluded: chain m residue 145 MET Chi-restraints excluded: chain m residue 186 LEU Chi-restraints excluded: chain n residue 27 ASN Chi-restraints excluded: chain n residue 186 LEU Chi-restraints excluded: chain o residue 27 ASN Chi-restraints excluded: chain o residue 85 ASP Chi-restraints excluded: chain o residue 132 SER Chi-restraints excluded: chain o residue 148 SER Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain o residue 196 ASN Chi-restraints excluded: chain p residue 41 GLU Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 155 SER Chi-restraints excluded: chain p residue 186 LEU Chi-restraints excluded: chain q residue 46 THR Chi-restraints excluded: chain q residue 58 SER Chi-restraints excluded: chain q residue 155 SER Chi-restraints excluded: chain q residue 193 VAL Chi-restraints excluded: chain r residue 27 ASN Chi-restraints excluded: chain r residue 155 SER Chi-restraints excluded: chain s residue 23 GLU Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 186 LEU Chi-restraints excluded: chain t residue 27 ASN Chi-restraints excluded: chain t residue 58 SER Chi-restraints excluded: chain t residue 186 LEU Chi-restraints excluded: chain u residue 27 ASN Chi-restraints excluded: chain u residue 58 SER Chi-restraints excluded: chain u residue 132 SER Chi-restraints excluded: chain u residue 148 SER Chi-restraints excluded: chain u residue 196 ASN Chi-restraints excluded: chain v residue 27 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 148 SER Chi-restraints excluded: chain v residue 159 SER Chi-restraints excluded: chain w residue 27 ASN Chi-restraints excluded: chain w residue 58 SER Chi-restraints excluded: chain w residue 108 SER Chi-restraints excluded: chain x residue 27 ASN Chi-restraints excluded: chain x residue 41 GLU Chi-restraints excluded: chain x residue 58 SER Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 155 SER Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 755 optimal weight: 0.9990 chunk 574 optimal weight: 2.9990 chunk 396 optimal weight: 3.9990 chunk 84 optimal weight: 0.3980 chunk 364 optimal weight: 2.9990 chunk 513 optimal weight: 1.9990 chunk 766 optimal weight: 3.9990 chunk 811 optimal weight: 0.2980 chunk 400 optimal weight: 2.9990 chunk 726 optimal weight: 0.9990 chunk 218 optimal weight: 3.9990 overall best weight: 0.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: S 179 ASN T 171 ASN N 318 ASN M 179 ASN J 171 ASN J 331 GLN G 275 HIS G 299 ASN E 318 ASN C 318 ASN B 179 ASN A 179 ASN U 331 GLN ** a 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 112 GLN ** c 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 112 GLN ** f 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 27 ASN k 55 GLN ** k 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 88 GLN ** p 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** p 88 GLN ** q 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** q 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** s 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** t 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** v 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** w 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** x 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 19 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8500 moved from start: 0.3252 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.036 72024 Z= 0.267 Angle : 0.530 8.195 97224 Z= 0.280 Chirality : 0.045 0.186 11208 Planarity : 0.003 0.027 12456 Dihedral : 4.385 24.986 9600 Min Nonbonded Distance : 2.140 Molprobity Statistics. All-atom Clashscore : 7.93 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.76 % Favored : 94.24 % Rotamer: Outliers : 3.42 % Allowed : 14.21 % Favored : 82.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.16 (0.09), residues: 8688 helix: 2.14 (0.09), residues: 3408 sheet: 0.14 (0.11), residues: 2160 loop : -2.35 (0.11), residues: 3120 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.002 TRP F 183 HIS 0.003 0.001 HIS f 43 PHE 0.011 0.001 PHE P 219 TYR 0.014 0.001 TYR q 194 ARG 0.008 0.001 ARG N 306 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1978 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 276 poor density : 1702 time to evaluate : 6.488 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: S 159 ASP cc_start: 0.5710 (t0) cc_final: 0.5457 (t0) REVERT: S 176 GLU cc_start: 0.7983 (mm-30) cc_final: 0.7781 (tp30) REVERT: S 238 LEU cc_start: 0.9361 (OUTLIER) cc_final: 0.9041 (pp) REVERT: T 206 ILE cc_start: 0.9438 (mt) cc_final: 0.9075 (mt) REVERT: T 238 LEU cc_start: 0.9428 (OUTLIER) cc_final: 0.9060 (pp) REVERT: R 238 LEU cc_start: 0.9293 (OUTLIER) cc_final: 0.8972 (pp) REVERT: R 330 ASP cc_start: 0.8143 (t70) cc_final: 0.7857 (t0) REVERT: R 340 ILE cc_start: 0.8450 (mm) cc_final: 0.8138 (mm) REVERT: Q 275 HIS cc_start: 0.7858 (m-70) cc_final: 0.7640 (m-70) REVERT: P 223 TYR cc_start: 0.8994 (OUTLIER) cc_final: 0.8498 (m-10) REVERT: P 238 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8866 (pp) REVERT: O 166 ASN cc_start: 0.8735 (t0) cc_final: 0.8267 (t0) REVERT: O 176 GLU cc_start: 0.7787 (mm-30) cc_final: 0.7333 (tp30) REVERT: O 238 LEU cc_start: 0.9347 (OUTLIER) cc_final: 0.9036 (pp) REVERT: N 159 ASP cc_start: 0.6861 (t0) cc_final: 0.6628 (t0) REVERT: N 161 ARG cc_start: 0.8731 (ttp-170) cc_final: 0.8376 (ttp-170) REVERT: N 238 LEU cc_start: 0.9273 (OUTLIER) cc_final: 0.8915 (pp) REVERT: M 159 ASP cc_start: 0.6270 (t0) cc_final: 0.5969 (t0) REVERT: M 176 GLU cc_start: 0.7881 (mm-30) cc_final: 0.7623 (tp30) REVERT: M 238 LEU cc_start: 0.9297 (OUTLIER) cc_final: 0.8989 (pp) REVERT: L 176 GLU cc_start: 0.8125 (mm-30) cc_final: 0.7523 (tp30) REVERT: L 238 LEU cc_start: 0.9210 (OUTLIER) cc_final: 0.8944 (pp) REVERT: K 223 TYR cc_start: 0.8904 (OUTLIER) cc_final: 0.8523 (m-10) REVERT: K 274 ASP cc_start: 0.8003 (m-30) cc_final: 0.7251 (m-30) REVERT: K 275 HIS cc_start: 0.7785 (m-70) cc_final: 0.7398 (m-70) REVERT: J 223 TYR cc_start: 0.8961 (OUTLIER) cc_final: 0.8549 (m-10) REVERT: J 238 LEU cc_start: 0.9200 (OUTLIER) cc_final: 0.8881 (pp) REVERT: I 166 ASN cc_start: 0.8772 (t0) cc_final: 0.8435 (t0) REVERT: I 176 GLU cc_start: 0.7937 (mm-30) cc_final: 0.7395 (tp30) REVERT: I 219 PHE cc_start: 0.8587 (p90) cc_final: 0.8266 (p90) REVERT: I 238 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.8955 (pp) REVERT: H 159 ASP cc_start: 0.6809 (t0) cc_final: 0.6454 (t0) REVERT: G 206 ILE cc_start: 0.9307 (mt) cc_final: 0.9051 (mp) REVERT: G 238 LEU cc_start: 0.9313 (OUTLIER) cc_final: 0.9003 (pp) REVERT: G 275 HIS cc_start: 0.7989 (m90) cc_final: 0.7722 (m-70) REVERT: G 299 ASN cc_start: 0.9278 (OUTLIER) cc_final: 0.8897 (t0) REVERT: F 161 ARG cc_start: 0.8714 (ttp-170) cc_final: 0.8404 (ttp-170) REVERT: F 238 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8948 (pp) REVERT: E 179 ASN cc_start: 0.8002 (t0) cc_final: 0.7797 (t0) REVERT: E 223 TYR cc_start: 0.8929 (OUTLIER) cc_final: 0.8572 (m-10) REVERT: E 274 ASP cc_start: 0.8228 (m-30) cc_final: 0.7730 (m-30) REVERT: E 275 HIS cc_start: 0.7742 (m90) cc_final: 0.7320 (m-70) REVERT: E 307 GLU cc_start: 0.6756 (tt0) cc_final: 0.6356 (tt0) REVERT: D 223 TYR cc_start: 0.9016 (OUTLIER) cc_final: 0.8524 (m-10) REVERT: D 238 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8817 (pp) REVERT: D 245 SER cc_start: 0.8287 (OUTLIER) cc_final: 0.7945 (p) REVERT: D 275 HIS cc_start: 0.7807 (m-70) cc_final: 0.7593 (m-70) REVERT: D 302 THR cc_start: 0.9241 (t) cc_final: 0.8803 (p) REVERT: C 166 ASN cc_start: 0.8786 (t0) cc_final: 0.8449 (t0) REVERT: C 238 LEU cc_start: 0.9334 (OUTLIER) cc_final: 0.9004 (pp) REVERT: B 159 ASP cc_start: 0.6634 (t0) cc_final: 0.6214 (t0) REVERT: A 176 GLU cc_start: 0.8055 (mm-30) cc_final: 0.7812 (tp30) REVERT: A 238 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.9004 (pp) REVERT: W 238 LEU cc_start: 0.9263 (OUTLIER) cc_final: 0.8975 (pp) REVERT: V 215 GLN cc_start: 0.8992 (tt0) cc_final: 0.8459 (tt0) REVERT: V 238 LEU cc_start: 0.9215 (OUTLIER) cc_final: 0.8917 (pp) REVERT: V 274 ASP cc_start: 0.8157 (m-30) cc_final: 0.7534 (m-30) REVERT: V 275 HIS cc_start: 0.7774 (m-70) cc_final: 0.7357 (m-70) REVERT: U 176 GLU cc_start: 0.8024 (mm-30) cc_final: 0.7639 (tp30) REVERT: U 223 TYR cc_start: 0.9109 (OUTLIER) cc_final: 0.8709 (m-10) REVERT: U 238 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8894 (pp) REVERT: U 251 ASP cc_start: 0.7707 (m-30) cc_final: 0.7465 (m-30) REVERT: X 166 ASN cc_start: 0.8796 (t0) cc_final: 0.8567 (t0) REVERT: X 238 LEU cc_start: 0.9352 (OUTLIER) cc_final: 0.9028 (pp) REVERT: a 23 GLU cc_start: 0.7801 (OUTLIER) cc_final: 0.7497 (tt0) REVERT: a 41 GLU cc_start: 0.7191 (mt-10) cc_final: 0.6959 (mt-10) REVERT: a 89 MET cc_start: 0.7914 (mtp) cc_final: 0.7521 (mtt) REVERT: a 194 TYR cc_start: 0.8806 (m-80) cc_final: 0.8532 (m-80) REVERT: b 111 GLU cc_start: 0.8180 (tt0) cc_final: 0.7954 (tt0) REVERT: b 113 ARG cc_start: 0.9048 (ttp80) cc_final: 0.8843 (ttt90) REVERT: b 176 ASP cc_start: 0.8232 (p0) cc_final: 0.7813 (p0) REVERT: c 30 GLN cc_start: 0.8729 (mm-40) cc_final: 0.8235 (mm-40) REVERT: c 89 MET cc_start: 0.8533 (mmm) cc_final: 0.8051 (mmt) REVERT: c 194 TYR cc_start: 0.8450 (m-80) cc_final: 0.8197 (m-80) REVERT: d 30 GLN cc_start: 0.8603 (mm-40) cc_final: 0.8208 (mm-40) REVERT: d 113 ARG cc_start: 0.9057 (OUTLIER) cc_final: 0.8762 (ttp80) REVERT: g 176 ASP cc_start: 0.7984 (p0) cc_final: 0.7610 (p0) REVERT: g 194 TYR cc_start: 0.8530 (m-80) cc_final: 0.8172 (m-80) REVERT: h 107 TYR cc_start: 0.9087 (m-80) cc_final: 0.8865 (m-10) REVERT: h 176 ASP cc_start: 0.8183 (p0) cc_final: 0.7751 (p0) REVERT: i 26 SER cc_start: 0.9008 (p) cc_final: 0.8718 (t) REVERT: i 145 MET cc_start: 0.8292 (tpt) cc_final: 0.7885 (tpt) REVERT: i 194 TYR cc_start: 0.8598 (m-80) cc_final: 0.8251 (m-80) REVERT: j 44 ASN cc_start: 0.9465 (t0) cc_final: 0.8906 (t0) REVERT: j 134 ASP cc_start: 0.6679 (m-30) cc_final: 0.6226 (m-30) REVERT: j 171 LYS cc_start: 0.9394 (tmtm) cc_final: 0.8990 (tptm) REVERT: k 194 TYR cc_start: 0.8612 (m-80) cc_final: 0.8303 (m-80) REVERT: l 48 ARG cc_start: 0.7815 (mmt-90) cc_final: 0.7562 (mmt180) REVERT: l 103 LYS cc_start: 0.9098 (ttpt) cc_final: 0.8777 (mtmt) REVERT: l 176 ASP cc_start: 0.7868 (p0) cc_final: 0.7621 (p0) REVERT: m 176 ASP cc_start: 0.8005 (p0) cc_final: 0.7661 (p0) REVERT: m 194 TYR cc_start: 0.8613 (m-80) cc_final: 0.8183 (m-80) REVERT: o 26 SER cc_start: 0.9088 (p) cc_final: 0.8802 (t) REVERT: o 145 MET cc_start: 0.8294 (tpp) cc_final: 0.8032 (tpp) REVERT: o 194 TYR cc_start: 0.8707 (m-80) cc_final: 0.8437 (m-80) REVERT: p 171 LYS cc_start: 0.9404 (tptm) cc_final: 0.9188 (tptp) REVERT: q 194 TYR cc_start: 0.8639 (m-80) cc_final: 0.8379 (m-80) REVERT: r 176 ASP cc_start: 0.7964 (p0) cc_final: 0.7662 (p0) REVERT: r 194 TYR cc_start: 0.8428 (m-80) cc_final: 0.8131 (m-80) REVERT: s 176 ASP cc_start: 0.8178 (p0) cc_final: 0.7927 (p0) REVERT: t 107 TYR cc_start: 0.9106 (m-80) cc_final: 0.8853 (m-10) REVERT: t 113 ARG cc_start: 0.9046 (ttp80) cc_final: 0.8840 (ttt90) REVERT: t 176 ASP cc_start: 0.8169 (p0) cc_final: 0.7716 (p0) REVERT: u 26 SER cc_start: 0.8998 (p) cc_final: 0.8741 (t) REVERT: v 128 LYS cc_start: 0.9086 (mmmt) cc_final: 0.8827 (mmtm) REVERT: v 194 TYR cc_start: 0.8605 (m-80) cc_final: 0.8269 (m-80) REVERT: w 74 ARG cc_start: 0.8340 (ttp80) cc_final: 0.8118 (ttp80) REVERT: w 113 ARG cc_start: 0.8637 (ttt180) cc_final: 0.8390 (ttt180) REVERT: w 171 LYS cc_start: 0.9346 (tptm) cc_final: 0.9017 (tptp) REVERT: w 176 ASP cc_start: 0.8176 (p0) cc_final: 0.7886 (p0) REVERT: w 194 TYR cc_start: 0.8621 (m-80) cc_final: 0.8298 (m-80) REVERT: x 26 SER cc_start: 0.9090 (p) cc_final: 0.8856 (t) REVERT: x 171 LYS cc_start: 0.9381 (tptm) cc_final: 0.9145 (tptp) outliers start: 276 outliers final: 199 residues processed: 1881 average time/residue: 0.7514 time to fit residues: 2267.7572 Evaluate side-chains 1796 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 228 poor density : 1568 time to evaluate : 6.375 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 196 CYS Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 247 ASP Chi-restraints excluded: chain S residue 336 SER Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 294 GLU Chi-restraints excluded: chain R residue 196 CYS Chi-restraints excluded: chain R residue 223 TYR Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain Q residue 174 LEU Chi-restraints excluded: chain Q residue 296 CYS Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 302 THR Chi-restraints excluded: chain P residue 336 SER Chi-restraints excluded: chain O residue 223 TYR Chi-restraints excluded: chain O residue 238 LEU Chi-restraints excluded: chain O residue 294 GLU Chi-restraints excluded: chain O residue 296 CYS Chi-restraints excluded: chain O residue 338 LEU Chi-restraints excluded: chain N residue 223 TYR Chi-restraints excluded: chain N residue 238 LEU Chi-restraints excluded: chain N residue 294 GLU Chi-restraints excluded: chain N residue 296 CYS Chi-restraints excluded: chain N residue 307 GLU Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 296 CYS Chi-restraints excluded: chain M residue 336 SER Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 223 TYR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 247 ASP Chi-restraints excluded: chain L residue 294 GLU Chi-restraints excluded: chain L residue 296 CYS Chi-restraints excluded: chain L residue 307 GLU Chi-restraints excluded: chain K residue 223 TYR Chi-restraints excluded: chain K residue 231 LYS Chi-restraints excluded: chain K residue 273 SER Chi-restraints excluded: chain K residue 296 CYS Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 247 ASP Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 296 CYS Chi-restraints excluded: chain J residue 302 THR Chi-restraints excluded: chain J residue 336 SER Chi-restraints excluded: chain I residue 211 GLN Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain H residue 223 TYR Chi-restraints excluded: chain G residue 161 ARG Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 247 ASP Chi-restraints excluded: chain G residue 251 ASP Chi-restraints excluded: chain G residue 299 ASN Chi-restraints excluded: chain F residue 220 ILE Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 250 LEU Chi-restraints excluded: chain F residue 286 THR Chi-restraints excluded: chain F residue 296 CYS Chi-restraints excluded: chain F residue 307 GLU Chi-restraints excluded: chain E residue 223 TYR Chi-restraints excluded: chain E residue 231 LYS Chi-restraints excluded: chain E residue 294 GLU Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain E residue 338 LEU Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 231 LYS Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 245 SER Chi-restraints excluded: chain D residue 257 LEU Chi-restraints excluded: chain D residue 294 GLU Chi-restraints excluded: chain D residue 296 CYS Chi-restraints excluded: chain C residue 220 ILE Chi-restraints excluded: chain C residue 223 TYR Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 242 ARG Chi-restraints excluded: chain C residue 294 GLU Chi-restraints excluded: chain C residue 296 CYS Chi-restraints excluded: chain C residue 338 LEU Chi-restraints excluded: chain B residue 223 TYR Chi-restraints excluded: chain B residue 247 ASP Chi-restraints excluded: chain B residue 294 GLU Chi-restraints excluded: chain B residue 296 CYS Chi-restraints excluded: chain A residue 233 GLU Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 247 ASP Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 296 CYS Chi-restraints excluded: chain A residue 336 SER Chi-restraints excluded: chain W residue 223 TYR Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 250 LEU Chi-restraints excluded: chain W residue 296 CYS Chi-restraints excluded: chain W residue 307 GLU Chi-restraints excluded: chain V residue 174 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 273 SER Chi-restraints excluded: chain V residue 296 CYS Chi-restraints excluded: chain V residue 302 THR Chi-restraints excluded: chain V residue 338 LEU Chi-restraints excluded: chain U residue 196 CYS Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 247 ASP Chi-restraints excluded: chain U residue 302 THR Chi-restraints excluded: chain U residue 338 LEU Chi-restraints excluded: chain X residue 220 ILE Chi-restraints excluded: chain X residue 223 TYR Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain X residue 338 LEU Chi-restraints excluded: chain a residue 23 GLU Chi-restraints excluded: chain a residue 27 ASN Chi-restraints excluded: chain a residue 58 SER Chi-restraints excluded: chain a residue 155 SER Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain b residue 27 ASN Chi-restraints excluded: chain b residue 41 GLU Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain c residue 27 ASN Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 132 SER Chi-restraints excluded: chain c residue 163 VAL Chi-restraints excluded: chain c residue 193 VAL Chi-restraints excluded: chain d residue 58 SER Chi-restraints excluded: chain d residue 113 ARG Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 155 SER Chi-restraints excluded: chain d residue 163 VAL Chi-restraints excluded: chain d residue 183 SER Chi-restraints excluded: chain e residue 25 ILE Chi-restraints excluded: chain e residue 58 SER Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain f residue 27 ASN Chi-restraints excluded: chain f residue 58 SER Chi-restraints excluded: chain f residue 108 SER Chi-restraints excluded: chain f residue 148 SER Chi-restraints excluded: chain f residue 159 SER Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain g residue 27 ASN Chi-restraints excluded: chain g residue 85 ASP Chi-restraints excluded: chain g residue 97 SER Chi-restraints excluded: chain g residue 145 MET Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 186 LEU Chi-restraints excluded: chain h residue 27 ASN Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 186 LEU Chi-restraints excluded: chain i residue 27 ASN Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 148 SER Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 196 ASN Chi-restraints excluded: chain j residue 58 SER Chi-restraints excluded: chain j residue 108 SER Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 155 SER Chi-restraints excluded: chain k residue 116 GLN Chi-restraints excluded: chain k residue 155 SER Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 193 VAL Chi-restraints excluded: chain l residue 27 ASN Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain m residue 25 ILE Chi-restraints excluded: chain m residue 27 ASN Chi-restraints excluded: chain m residue 145 MET Chi-restraints excluded: chain m residue 186 LEU Chi-restraints excluded: chain n residue 23 GLU Chi-restraints excluded: chain n residue 27 ASN Chi-restraints excluded: chain n residue 41 GLU Chi-restraints excluded: chain n residue 84 VAL Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 186 LEU Chi-restraints excluded: chain o residue 27 ASN Chi-restraints excluded: chain o residue 132 SER Chi-restraints excluded: chain o residue 148 SER Chi-restraints excluded: chain o residue 163 VAL Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain o residue 196 ASN Chi-restraints excluded: chain p residue 61 VAL Chi-restraints excluded: chain p residue 155 SER Chi-restraints excluded: chain p residue 186 LEU Chi-restraints excluded: chain q residue 58 SER Chi-restraints excluded: chain q residue 155 SER Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 193 VAL Chi-restraints excluded: chain r residue 27 ASN Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 186 LEU Chi-restraints excluded: chain t residue 27 ASN Chi-restraints excluded: chain t residue 41 GLU Chi-restraints excluded: chain t residue 58 SER Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 186 LEU Chi-restraints excluded: chain u residue 27 ASN Chi-restraints excluded: chain u residue 58 SER Chi-restraints excluded: chain u residue 132 SER Chi-restraints excluded: chain u residue 148 SER Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain u residue 196 ASN Chi-restraints excluded: chain v residue 27 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 108 SER Chi-restraints excluded: chain v residue 148 SER Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain w residue 27 ASN Chi-restraints excluded: chain w residue 58 SER Chi-restraints excluded: chain w residue 108 SER Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain x residue 27 ASN Chi-restraints excluded: chain x residue 41 GLU Chi-restraints excluded: chain x residue 58 SER Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 155 SER Chi-restraints excluded: chain x residue 163 VAL Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 676 optimal weight: 0.3980 chunk 460 optimal weight: 0.7980 chunk 11 optimal weight: 2.9990 chunk 604 optimal weight: 1.9990 chunk 335 optimal weight: 2.9990 chunk 692 optimal weight: 1.9990 chunk 561 optimal weight: 0.7980 chunk 0 optimal weight: 4.9990 chunk 414 optimal weight: 0.0030 chunk 728 optimal weight: 5.9990 chunk 204 optimal weight: 0.0010 overall best weight: 0.3996 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Q 331 GLN O 171 ASN N 179 ASN J 331 GLN I 210 GLN G 299 ASN E 331 GLN ** D 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 171 ASN V 171 ASN U 331 GLN ** a 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 112 GLN ** d 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 27 ASN e 55 GLN ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 34 ASN ** j 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 88 GLN ** l 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 88 GLN n 196 ASN o 112 GLN p 88 GLN ** q 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 60 GLN t 34 ASN ** t 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 196 ASN ** v 116 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** v 172 ASN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8456 moved from start: 0.3443 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.031 72024 Z= 0.152 Angle : 0.476 8.016 97224 Z= 0.253 Chirality : 0.043 0.145 11208 Planarity : 0.002 0.025 12456 Dihedral : 4.086 24.269 9600 Min Nonbonded Distance : 2.133 Molprobity Statistics. All-atom Clashscore : 7.48 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.44 % Favored : 94.56 % Rotamer: Outliers : 2.99 % Allowed : 15.28 % Favored : 81.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.45 (0.09), residues: 8688 helix: 2.35 (0.09), residues: 3432 sheet: 0.29 (0.11), residues: 2160 loop : -2.18 (0.11), residues: 3096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.007 0.001 TRP E 183 HIS 0.001 0.000 HIS f 43 PHE 0.010 0.001 PHE F 193 TYR 0.012 0.001 TYR q 194 ARG 0.006 0.000 ARG D 319 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1945 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 241 poor density : 1704 time to evaluate : 6.490 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: S 238 LEU cc_start: 0.9238 (OUTLIER) cc_final: 0.8939 (pp) REVERT: S 307 GLU cc_start: 0.6663 (tt0) cc_final: 0.6461 (tt0) REVERT: T 159 ASP cc_start: 0.6145 (t0) cc_final: 0.5536 (t0) REVERT: T 206 ILE cc_start: 0.9433 (mt) cc_final: 0.9061 (mt) REVERT: R 238 LEU cc_start: 0.9174 (OUTLIER) cc_final: 0.8887 (pp) REVERT: R 307 GLU cc_start: 0.6996 (tt0) cc_final: 0.6728 (tt0) REVERT: Q 238 LEU cc_start: 0.9182 (OUTLIER) cc_final: 0.8876 (pp) REVERT: P 176 GLU cc_start: 0.7701 (mm-30) cc_final: 0.7399 (tp30) REVERT: P 223 TYR cc_start: 0.8948 (OUTLIER) cc_final: 0.8475 (m-10) REVERT: P 238 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8821 (pp) REVERT: O 166 ASN cc_start: 0.8618 (t0) cc_final: 0.8231 (t0) REVERT: O 176 GLU cc_start: 0.7695 (mm-30) cc_final: 0.7290 (tp30) REVERT: N 159 ASP cc_start: 0.6829 (t0) cc_final: 0.6554 (t0) REVERT: N 238 LEU cc_start: 0.9171 (OUTLIER) cc_final: 0.8854 (pp) REVERT: M 176 GLU cc_start: 0.7819 (mm-30) cc_final: 0.7601 (tp30) REVERT: M 197 ARG cc_start: 0.8123 (ptt90) cc_final: 0.7888 (ptt90) REVERT: M 238 LEU cc_start: 0.9197 (OUTLIER) cc_final: 0.8904 (pp) REVERT: L 176 GLU cc_start: 0.8052 (mm-30) cc_final: 0.7485 (tp30) REVERT: L 238 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8838 (pp) REVERT: K 238 LEU cc_start: 0.9092 (OUTLIER) cc_final: 0.8831 (pp) REVERT: K 274 ASP cc_start: 0.7963 (m-30) cc_final: 0.7238 (m-30) REVERT: K 275 HIS cc_start: 0.7702 (m-70) cc_final: 0.7321 (m-70) REVERT: K 323 GLU cc_start: 0.7628 (mt-10) cc_final: 0.7392 (mt-10) REVERT: J 176 GLU cc_start: 0.7903 (tp30) cc_final: 0.7698 (tp30) REVERT: J 223 TYR cc_start: 0.8943 (OUTLIER) cc_final: 0.8550 (m-10) REVERT: J 238 LEU cc_start: 0.9137 (OUTLIER) cc_final: 0.8835 (pp) REVERT: J 275 HIS cc_start: 0.7619 (m-70) cc_final: 0.7380 (m-70) REVERT: I 166 ASN cc_start: 0.8621 (t0) cc_final: 0.8212 (t0) REVERT: I 176 GLU cc_start: 0.7797 (mm-30) cc_final: 0.7334 (tp30) REVERT: I 238 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8841 (pp) REVERT: H 159 ASP cc_start: 0.6945 (t0) cc_final: 0.6545 (t0) REVERT: H 238 LEU cc_start: 0.9245 (OUTLIER) cc_final: 0.8921 (pp) REVERT: G 179 ASN cc_start: 0.7909 (t0) cc_final: 0.7676 (t0) REVERT: G 238 LEU cc_start: 0.9230 (OUTLIER) cc_final: 0.8942 (pp) REVERT: G 299 ASN cc_start: 0.9252 (OUTLIER) cc_final: 0.8862 (t0) REVERT: F 176 GLU cc_start: 0.8040 (mm-30) cc_final: 0.7503 (tp30) REVERT: F 238 LEU cc_start: 0.9157 (OUTLIER) cc_final: 0.8900 (pp) REVERT: E 179 ASN cc_start: 0.7951 (t0) cc_final: 0.7748 (t0) REVERT: E 223 TYR cc_start: 0.8925 (OUTLIER) cc_final: 0.8633 (m-10) REVERT: E 238 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8727 (pp) REVERT: E 274 ASP cc_start: 0.8237 (m-30) cc_final: 0.7880 (m-30) REVERT: E 275 HIS cc_start: 0.7671 (m90) cc_final: 0.7337 (m90) REVERT: E 307 GLU cc_start: 0.6611 (tt0) cc_final: 0.6398 (tt0) REVERT: D 223 TYR cc_start: 0.8981 (OUTLIER) cc_final: 0.8535 (m-10) REVERT: D 238 LEU cc_start: 0.9015 (OUTLIER) cc_final: 0.8741 (pp) REVERT: D 245 SER cc_start: 0.8227 (OUTLIER) cc_final: 0.7944 (p) REVERT: D 251 ASP cc_start: 0.7728 (m-30) cc_final: 0.7482 (m-30) REVERT: C 166 ASN cc_start: 0.8686 (t0) cc_final: 0.8321 (t0) REVERT: B 159 ASP cc_start: 0.6480 (t0) cc_final: 0.6014 (t0) REVERT: B 238 LEU cc_start: 0.9203 (OUTLIER) cc_final: 0.8899 (pp) REVERT: A 176 GLU cc_start: 0.7943 (mm-30) cc_final: 0.7733 (tp30) REVERT: W 330 ASP cc_start: 0.8137 (t70) cc_final: 0.7902 (t0) REVERT: V 215 GLN cc_start: 0.8976 (tt0) cc_final: 0.8454 (tt0) REVERT: V 238 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8826 (pp) REVERT: V 274 ASP cc_start: 0.8220 (m-30) cc_final: 0.7766 (m-30) REVERT: V 275 HIS cc_start: 0.7695 (m-70) cc_final: 0.7332 (m-70) REVERT: U 176 GLU cc_start: 0.7928 (mm-30) cc_final: 0.7532 (tp30) REVERT: U 223 TYR cc_start: 0.9021 (OUTLIER) cc_final: 0.8593 (m-10) REVERT: U 238 LEU cc_start: 0.9095 (OUTLIER) cc_final: 0.8809 (pp) REVERT: U 251 ASP cc_start: 0.7689 (m-30) cc_final: 0.7467 (m-30) REVERT: X 166 ASN cc_start: 0.8657 (t0) cc_final: 0.8373 (t0) REVERT: X 238 LEU cc_start: 0.9193 (OUTLIER) cc_final: 0.8878 (pp) REVERT: a 23 GLU cc_start: 0.7798 (OUTLIER) cc_final: 0.7501 (tt0) REVERT: a 89 MET cc_start: 0.7846 (mtp) cc_final: 0.7431 (mtp) REVERT: a 189 LYS cc_start: 0.8783 (ttpp) cc_final: 0.8496 (tppp) REVERT: a 194 TYR cc_start: 0.8802 (m-80) cc_final: 0.8524 (m-80) REVERT: b 176 ASP cc_start: 0.8267 (p0) cc_final: 0.7851 (p0) REVERT: c 42 ARG cc_start: 0.8750 (ttm-80) cc_final: 0.8550 (ttp-110) REVERT: c 89 MET cc_start: 0.8506 (mmm) cc_final: 0.7978 (mmt) REVERT: c 189 LYS cc_start: 0.8845 (ttpt) cc_final: 0.8596 (ttpp) REVERT: c 194 TYR cc_start: 0.8486 (m-80) cc_final: 0.8267 (m-80) REVERT: d 30 GLN cc_start: 0.8456 (mm-40) cc_final: 0.8236 (mm-40) REVERT: d 134 ASP cc_start: 0.6425 (m-30) cc_final: 0.5958 (m-30) REVERT: g 60 GLN cc_start: 0.8384 (mt0) cc_final: 0.8137 (mt0) REVERT: g 113 ARG cc_start: 0.8683 (ttt180) cc_final: 0.8432 (ttt180) REVERT: g 171 LYS cc_start: 0.9361 (tptm) cc_final: 0.9099 (tptp) REVERT: g 176 ASP cc_start: 0.8153 (p0) cc_final: 0.7823 (p0) REVERT: g 194 TYR cc_start: 0.8570 (m-80) cc_final: 0.8326 (m-80) REVERT: h 107 TYR cc_start: 0.9064 (m-80) cc_final: 0.8838 (m-10) REVERT: h 160 GLU cc_start: 0.7243 (mm-30) cc_final: 0.6950 (mm-30) REVERT: h 176 ASP cc_start: 0.8204 (p0) cc_final: 0.7690 (p0) REVERT: i 26 SER cc_start: 0.9023 (p) cc_final: 0.8726 (t) REVERT: i 132 SER cc_start: 0.9038 (p) cc_final: 0.8838 (p) REVERT: i 145 MET cc_start: 0.8278 (tpt) cc_final: 0.7981 (tpt) REVERT: i 194 TYR cc_start: 0.8607 (m-80) cc_final: 0.8380 (m-80) REVERT: j 37 ILE cc_start: 0.9423 (mt) cc_final: 0.9217 (mp) REVERT: j 114 LEU cc_start: 0.9480 (mt) cc_final: 0.9250 (mt) REVERT: k 103 LYS cc_start: 0.9068 (ttpt) cc_final: 0.8852 (ttpt) REVERT: k 114 LEU cc_start: 0.9549 (mt) cc_final: 0.8957 (mt) REVERT: k 194 TYR cc_start: 0.8657 (m-80) cc_final: 0.8416 (m-80) REVERT: l 41 GLU cc_start: 0.7230 (OUTLIER) cc_final: 0.6945 (mp0) REVERT: l 103 LYS cc_start: 0.9064 (ttpt) cc_final: 0.8755 (mtmt) REVERT: l 176 ASP cc_start: 0.7858 (p0) cc_final: 0.7582 (p0) REVERT: l 194 TYR cc_start: 0.8529 (m-80) cc_final: 0.8266 (m-80) REVERT: m 60 GLN cc_start: 0.8363 (mt0) cc_final: 0.8104 (mt0) REVERT: m 176 ASP cc_start: 0.8148 (p0) cc_final: 0.7816 (p0) REVERT: m 194 TYR cc_start: 0.8712 (m-80) cc_final: 0.8357 (m-80) REVERT: n 176 ASP cc_start: 0.8106 (p0) cc_final: 0.7538 (p0) REVERT: o 26 SER cc_start: 0.9103 (p) cc_final: 0.8850 (t) REVERT: o 145 MET cc_start: 0.8240 (tpp) cc_final: 0.7998 (tpp) REVERT: p 171 LYS cc_start: 0.9358 (tptm) cc_final: 0.8824 (tmtt) REVERT: q 171 LYS cc_start: 0.9366 (tptp) cc_final: 0.9147 (tmtt) REVERT: r 176 ASP cc_start: 0.8040 (p0) cc_final: 0.7759 (p0) REVERT: s 176 ASP cc_start: 0.8071 (p0) cc_final: 0.7775 (p0) REVERT: t 107 TYR cc_start: 0.9103 (m-80) cc_final: 0.8884 (m-10) REVERT: t 176 ASP cc_start: 0.8219 (p0) cc_final: 0.7689 (p0) REVERT: u 189 LYS cc_start: 0.8669 (ttpt) cc_final: 0.8467 (ttpp) REVERT: v 113 ARG cc_start: 0.8820 (OUTLIER) cc_final: 0.8617 (ttt90) REVERT: v 128 LYS cc_start: 0.9044 (mmmt) cc_final: 0.8817 (mmtm) REVERT: v 194 TYR cc_start: 0.8563 (m-80) cc_final: 0.8276 (m-80) REVERT: w 46 THR cc_start: 0.9056 (p) cc_final: 0.8732 (p) REVERT: w 74 ARG cc_start: 0.8381 (ttp80) cc_final: 0.8079 (ttp80) REVERT: w 176 ASP cc_start: 0.8073 (p0) cc_final: 0.7735 (p0) REVERT: w 194 TYR cc_start: 0.8616 (m-80) cc_final: 0.8300 (m-80) REVERT: x 26 SER cc_start: 0.9117 (p) cc_final: 0.8897 (t) REVERT: x 113 ARG cc_start: 0.9028 (mtp85) cc_final: 0.8782 (ttt90) REVERT: x 171 LYS cc_start: 0.9346 (tptm) cc_final: 0.8805 (tmtt) outliers start: 241 outliers final: 163 residues processed: 1858 average time/residue: 0.7369 time to fit residues: 2211.5712 Evaluate side-chains 1781 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 192 poor density : 1589 time to evaluate : 8.059 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 196 CYS Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 247 ASP Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 294 GLU Chi-restraints excluded: chain R residue 196 CYS Chi-restraints excluded: chain R residue 223 TYR Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 250 LEU Chi-restraints excluded: chain Q residue 174 LEU Chi-restraints excluded: chain Q residue 238 LEU Chi-restraints excluded: chain Q residue 248 THR Chi-restraints excluded: chain Q residue 296 CYS Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 296 CYS Chi-restraints excluded: chain O residue 251 ASP Chi-restraints excluded: chain O residue 294 GLU Chi-restraints excluded: chain O residue 296 CYS Chi-restraints excluded: chain O residue 338 LEU Chi-restraints excluded: chain N residue 223 TYR Chi-restraints excluded: chain N residue 238 LEU Chi-restraints excluded: chain N residue 251 ASP Chi-restraints excluded: chain N residue 294 GLU Chi-restraints excluded: chain N residue 296 CYS Chi-restraints excluded: chain M residue 223 TYR Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 247 ASP Chi-restraints excluded: chain M residue 294 GLU Chi-restraints excluded: chain M residue 307 GLU Chi-restraints excluded: chain L residue 167 THR Chi-restraints excluded: chain L residue 223 TYR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 294 GLU Chi-restraints excluded: chain K residue 231 LYS Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 273 SER Chi-restraints excluded: chain K residue 296 CYS Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain I residue 211 GLN Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 251 ASP Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain H residue 223 TYR Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 247 ASP Chi-restraints excluded: chain G residue 299 ASN Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 250 LEU Chi-restraints excluded: chain F residue 294 GLU Chi-restraints excluded: chain F residue 307 GLU Chi-restraints excluded: chain E residue 158 ASP Chi-restraints excluded: chain E residue 223 TYR Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 294 GLU Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain E residue 338 LEU Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 245 SER Chi-restraints excluded: chain D residue 257 LEU Chi-restraints excluded: chain D residue 294 GLU Chi-restraints excluded: chain C residue 220 ILE Chi-restraints excluded: chain C residue 294 GLU Chi-restraints excluded: chain C residue 296 CYS Chi-restraints excluded: chain C residue 338 LEU Chi-restraints excluded: chain B residue 223 TYR Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain B residue 294 GLU Chi-restraints excluded: chain B residue 296 CYS Chi-restraints excluded: chain A residue 223 TYR Chi-restraints excluded: chain A residue 233 GLU Chi-restraints excluded: chain A residue 247 ASP Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 294 GLU Chi-restraints excluded: chain A residue 296 CYS Chi-restraints excluded: chain W residue 223 TYR Chi-restraints excluded: chain W residue 250 LEU Chi-restraints excluded: chain W residue 296 CYS Chi-restraints excluded: chain W residue 307 GLU Chi-restraints excluded: chain V residue 174 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 273 SER Chi-restraints excluded: chain V residue 296 CYS Chi-restraints excluded: chain V residue 302 THR Chi-restraints excluded: chain U residue 196 CYS Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain X residue 196 CYS Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain X residue 338 LEU Chi-restraints excluded: chain a residue 23 GLU Chi-restraints excluded: chain a residue 27 ASN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain c residue 27 ASN Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 132 SER Chi-restraints excluded: chain c residue 163 VAL Chi-restraints excluded: chain d residue 25 ILE Chi-restraints excluded: chain d residue 27 ASN Chi-restraints excluded: chain d residue 58 SER Chi-restraints excluded: chain d residue 61 VAL Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 155 SER Chi-restraints excluded: chain d residue 183 SER Chi-restraints excluded: chain e residue 25 ILE Chi-restraints excluded: chain e residue 116 GLN Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain f residue 27 ASN Chi-restraints excluded: chain f residue 58 SER Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 159 SER Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain g residue 145 MET Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 VAL Chi-restraints excluded: chain g residue 186 LEU Chi-restraints excluded: chain h residue 27 ASN Chi-restraints excluded: chain h residue 155 SER Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 186 LEU Chi-restraints excluded: chain i residue 27 ASN Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 148 SER Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 196 ASN Chi-restraints excluded: chain j residue 25 ILE Chi-restraints excluded: chain j residue 108 SER Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 155 SER Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain k residue 116 GLN Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 193 VAL Chi-restraints excluded: chain l residue 41 GLU Chi-restraints excluded: chain l residue 155 SER Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 25 ILE Chi-restraints excluded: chain m residue 186 LEU Chi-restraints excluded: chain n residue 116 GLN Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 186 LEU Chi-restraints excluded: chain o residue 27 ASN Chi-restraints excluded: chain o residue 132 SER Chi-restraints excluded: chain o residue 148 SER Chi-restraints excluded: chain o residue 163 VAL Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 155 SER Chi-restraints excluded: chain p residue 186 LEU Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain r residue 27 ASN Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 155 SER Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain s residue 25 ILE Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 186 LEU Chi-restraints excluded: chain t residue 27 ASN Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 186 LEU Chi-restraints excluded: chain u residue 27 ASN Chi-restraints excluded: chain u residue 58 SER Chi-restraints excluded: chain u residue 132 SER Chi-restraints excluded: chain u residue 148 SER Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain v residue 27 ASN Chi-restraints excluded: chain v residue 113 ARG Chi-restraints excluded: chain v residue 148 SER Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain w residue 27 ASN Chi-restraints excluded: chain w residue 58 SER Chi-restraints excluded: chain w residue 149 VAL Chi-restraints excluded: chain w residue 163 VAL Chi-restraints excluded: chain x residue 27 ASN Chi-restraints excluded: chain x residue 58 SER Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 155 SER Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 273 optimal weight: 0.5980 chunk 731 optimal weight: 1.9990 chunk 160 optimal weight: 0.9980 chunk 476 optimal weight: 0.1980 chunk 200 optimal weight: 2.9990 chunk 812 optimal weight: 0.0870 chunk 674 optimal weight: 2.9990 chunk 376 optimal weight: 0.7980 chunk 67 optimal weight: 1.9990 chunk 268 optimal weight: 0.5980 chunk 426 optimal weight: 0.4980 overall best weight: 0.3958 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: T 179 ASN P 331 GLN K 171 ASN I 275 HIS H 179 ASN G 298 ASN G 299 ASN D 331 GLN V 331 GLN U 318 ASN ** a 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 172 ASN d 112 GLN ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 172 ASN ** j 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 60 GLN m 196 ASN p 88 GLN ** q 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 172 ASN v 55 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8449 moved from start: 0.3576 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.002 0.027 72024 Z= 0.154 Angle : 0.476 8.541 97224 Z= 0.252 Chirality : 0.043 0.160 11208 Planarity : 0.002 0.026 12456 Dihedral : 3.965 23.792 9600 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 7.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.41 % Favored : 94.59 % Rotamer: Outliers : 2.95 % Allowed : 15.77 % Favored : 81.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.64 (0.09), residues: 8688 helix: 2.48 (0.09), residues: 3432 sheet: 0.42 (0.11), residues: 2160 loop : -2.08 (0.11), residues: 3096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.010 0.001 TRP M 183 HIS 0.002 0.000 HIS e 43 PHE 0.011 0.001 PHE I 219 TYR 0.014 0.001 TYR D 328 ARG 0.007 0.000 ARG D 319 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1908 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 238 poor density : 1670 time to evaluate : 6.751 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: S 238 LEU cc_start: 0.9190 (OUTLIER) cc_final: 0.8910 (pp) REVERT: T 159 ASP cc_start: 0.6043 (t0) cc_final: 0.5417 (t0) REVERT: T 206 ILE cc_start: 0.9444 (mt) cc_final: 0.9069 (mt) REVERT: T 238 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8868 (pp) REVERT: T 334 GLU cc_start: 0.7510 (tp30) cc_final: 0.6985 (tp30) REVERT: R 238 LEU cc_start: 0.9075 (OUTLIER) cc_final: 0.8820 (pp) REVERT: R 307 GLU cc_start: 0.6936 (tt0) cc_final: 0.6658 (tt0) REVERT: Q 223 TYR cc_start: 0.8789 (OUTLIER) cc_final: 0.8560 (m-10) REVERT: Q 238 LEU cc_start: 0.9128 (OUTLIER) cc_final: 0.8821 (pp) REVERT: P 176 GLU cc_start: 0.7755 (mm-30) cc_final: 0.7492 (tp30) REVERT: P 223 TYR cc_start: 0.8956 (OUTLIER) cc_final: 0.8474 (m-10) REVERT: P 238 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8793 (pp) REVERT: O 166 ASN cc_start: 0.8599 (t0) cc_final: 0.8239 (t0) REVERT: O 176 GLU cc_start: 0.7639 (mm-30) cc_final: 0.7244 (tp30) REVERT: O 238 LEU cc_start: 0.9099 (OUTLIER) cc_final: 0.8788 (pp) REVERT: O 334 GLU cc_start: 0.7603 (tp30) cc_final: 0.7236 (tp30) REVERT: N 159 ASP cc_start: 0.6795 (t0) cc_final: 0.6254 (t0) REVERT: N 238 LEU cc_start: 0.9112 (OUTLIER) cc_final: 0.8825 (pp) REVERT: M 176 GLU cc_start: 0.7819 (mm-30) cc_final: 0.7565 (tp30) REVERT: L 176 GLU cc_start: 0.8027 (mm-30) cc_final: 0.7467 (tp30) REVERT: L 233 GLU cc_start: 0.7544 (tp30) cc_final: 0.7257 (tp30) REVERT: L 238 LEU cc_start: 0.9056 (OUTLIER) cc_final: 0.8813 (pp) REVERT: K 166 ASN cc_start: 0.8768 (t0) cc_final: 0.8237 (t0) REVERT: K 238 LEU cc_start: 0.9121 (OUTLIER) cc_final: 0.8806 (pp) REVERT: K 274 ASP cc_start: 0.8085 (m-30) cc_final: 0.7458 (m-30) REVERT: K 275 HIS cc_start: 0.7659 (m-70) cc_final: 0.7321 (m-70) REVERT: K 323 GLU cc_start: 0.7630 (mt-10) cc_final: 0.7367 (mt-10) REVERT: J 223 TYR cc_start: 0.8947 (OUTLIER) cc_final: 0.8544 (m-10) REVERT: J 238 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8816 (pp) REVERT: J 275 HIS cc_start: 0.7602 (m-70) cc_final: 0.7392 (m-70) REVERT: I 166 ASN cc_start: 0.8702 (t0) cc_final: 0.8316 (t0) REVERT: I 176 GLU cc_start: 0.7785 (mm-30) cc_final: 0.7388 (tp30) REVERT: I 238 LEU cc_start: 0.9077 (OUTLIER) cc_final: 0.8786 (pp) REVERT: I 334 GLU cc_start: 0.7676 (tp30) cc_final: 0.7290 (tp30) REVERT: H 159 ASP cc_start: 0.6785 (t0) cc_final: 0.6360 (t0) REVERT: H 238 LEU cc_start: 0.9196 (OUTLIER) cc_final: 0.8875 (pp) REVERT: G 176 GLU cc_start: 0.8169 (tp30) cc_final: 0.7926 (tp30) REVERT: G 238 LEU cc_start: 0.9193 (OUTLIER) cc_final: 0.8915 (pp) REVERT: G 299 ASN cc_start: 0.9336 (OUTLIER) cc_final: 0.8978 (t0) REVERT: G 307 GLU cc_start: 0.6655 (tt0) cc_final: 0.6382 (tt0) REVERT: F 176 GLU cc_start: 0.8059 (mm-30) cc_final: 0.7569 (tp30) REVERT: F 238 LEU cc_start: 0.9071 (OUTLIER) cc_final: 0.8809 (pp) REVERT: E 179 ASN cc_start: 0.7970 (t0) cc_final: 0.7756 (t0) REVERT: E 223 TYR cc_start: 0.8932 (OUTLIER) cc_final: 0.8620 (m-10) REVERT: E 238 LEU cc_start: 0.9055 (OUTLIER) cc_final: 0.8758 (pp) REVERT: E 274 ASP cc_start: 0.8219 (m-30) cc_final: 0.7902 (m-30) REVERT: E 275 HIS cc_start: 0.7664 (m90) cc_final: 0.7314 (m90) REVERT: E 307 GLU cc_start: 0.6672 (tt0) cc_final: 0.6391 (tt0) REVERT: D 223 TYR cc_start: 0.8968 (OUTLIER) cc_final: 0.8513 (m-10) REVERT: D 251 ASP cc_start: 0.7727 (m-30) cc_final: 0.7517 (m-30) REVERT: C 166 ASN cc_start: 0.8648 (t0) cc_final: 0.8329 (t0) REVERT: C 238 LEU cc_start: 0.9113 (OUTLIER) cc_final: 0.8803 (pp) REVERT: C 334 GLU cc_start: 0.7674 (tp30) cc_final: 0.7243 (tp30) REVERT: B 159 ASP cc_start: 0.6725 (t0) cc_final: 0.6263 (t0) REVERT: B 238 LEU cc_start: 0.9154 (OUTLIER) cc_final: 0.8860 (pp) REVERT: A 159 ASP cc_start: 0.5763 (t0) cc_final: 0.5519 (t0) REVERT: A 176 GLU cc_start: 0.7902 (mm-30) cc_final: 0.7673 (tp30) REVERT: A 238 LEU cc_start: 0.9168 (OUTLIER) cc_final: 0.8899 (pp) REVERT: A 307 GLU cc_start: 0.6757 (tt0) cc_final: 0.6492 (tt0) REVERT: W 238 LEU cc_start: 0.9084 (OUTLIER) cc_final: 0.8839 (pp) REVERT: V 166 ASN cc_start: 0.8734 (t0) cc_final: 0.8169 (t0) REVERT: V 176 GLU cc_start: 0.7685 (tp30) cc_final: 0.7405 (tp30) REVERT: V 238 LEU cc_start: 0.9069 (OUTLIER) cc_final: 0.8801 (pp) REVERT: V 274 ASP cc_start: 0.8239 (m-30) cc_final: 0.7709 (m-30) REVERT: V 275 HIS cc_start: 0.7656 (m-70) cc_final: 0.7287 (m-70) REVERT: U 176 GLU cc_start: 0.7892 (mm-30) cc_final: 0.7528 (tp30) REVERT: U 223 TYR cc_start: 0.9015 (OUTLIER) cc_final: 0.8573 (m-10) REVERT: U 238 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8768 (pp) REVERT: X 166 ASN cc_start: 0.8768 (t0) cc_final: 0.8490 (t0) REVERT: X 238 LEU cc_start: 0.9125 (OUTLIER) cc_final: 0.8817 (pp) REVERT: a 23 GLU cc_start: 0.7793 (OUTLIER) cc_final: 0.7512 (tt0) REVERT: a 89 MET cc_start: 0.7829 (OUTLIER) cc_final: 0.7407 (mtp) REVERT: a 194 TYR cc_start: 0.8814 (m-80) cc_final: 0.8495 (m-80) REVERT: b 176 ASP cc_start: 0.8265 (p0) cc_final: 0.7844 (p0) REVERT: c 89 MET cc_start: 0.8496 (mmm) cc_final: 0.7985 (mmt) REVERT: g 60 GLN cc_start: 0.8360 (mt0) cc_final: 0.8097 (mt0) REVERT: g 113 ARG cc_start: 0.8757 (ttt180) cc_final: 0.8554 (ttt180) REVERT: g 171 LYS cc_start: 0.9354 (tptm) cc_final: 0.9089 (tptp) REVERT: g 176 ASP cc_start: 0.8116 (p0) cc_final: 0.7802 (p0) REVERT: g 194 TYR cc_start: 0.8617 (m-80) cc_final: 0.8366 (m-80) REVERT: h 160 GLU cc_start: 0.7227 (mm-30) cc_final: 0.6927 (mm-30) REVERT: h 176 ASP cc_start: 0.8245 (p0) cc_final: 0.7915 (p0) REVERT: i 26 SER cc_start: 0.9047 (p) cc_final: 0.8773 (t) REVERT: i 132 SER cc_start: 0.9004 (p) cc_final: 0.8801 (p) REVERT: i 145 MET cc_start: 0.8270 (tpt) cc_final: 0.7981 (tpt) REVERT: i 194 TYR cc_start: 0.8638 (m-80) cc_final: 0.8409 (m-80) REVERT: j 30 GLN cc_start: 0.8467 (mm-40) cc_final: 0.8127 (mm-40) REVERT: j 114 LEU cc_start: 0.9472 (mt) cc_final: 0.9256 (mt) REVERT: j 171 LYS cc_start: 0.9317 (tptm) cc_final: 0.9041 (tmtt) REVERT: k 194 TYR cc_start: 0.8677 (m-80) cc_final: 0.8456 (m-80) REVERT: l 41 GLU cc_start: 0.7190 (OUTLIER) cc_final: 0.6896 (mp0) REVERT: l 103 LYS cc_start: 0.9075 (ttpt) cc_final: 0.8762 (mtmt) REVERT: l 176 ASP cc_start: 0.7843 (p0) cc_final: 0.7628 (p0) REVERT: l 194 TYR cc_start: 0.8509 (m-80) cc_final: 0.8246 (m-80) REVERT: m 60 GLN cc_start: 0.8348 (mt0) cc_final: 0.8089 (mt0) REVERT: m 113 ARG cc_start: 0.8187 (ttt180) cc_final: 0.7767 (ttt180) REVERT: m 176 ASP cc_start: 0.8104 (p0) cc_final: 0.7789 (p0) REVERT: m 194 TYR cc_start: 0.8610 (m-80) cc_final: 0.8267 (m-80) REVERT: n 176 ASP cc_start: 0.8134 (p0) cc_final: 0.7509 (p0) REVERT: p 22 GLU cc_start: 0.7429 (mp0) cc_final: 0.7211 (mp0) REVERT: p 171 LYS cc_start: 0.9378 (tptm) cc_final: 0.8805 (tmtt) REVERT: q 171 LYS cc_start: 0.9382 (tptp) cc_final: 0.9032 (tmtt) REVERT: r 176 ASP cc_start: 0.7997 (p0) cc_final: 0.7732 (p0) REVERT: s 171 LYS cc_start: 0.9333 (tptp) cc_final: 0.9059 (tptp) REVERT: s 176 ASP cc_start: 0.8062 (p0) cc_final: 0.7755 (p0) REVERT: s 194 TYR cc_start: 0.8661 (m-80) cc_final: 0.8249 (m-80) REVERT: t 107 TYR cc_start: 0.9100 (m-80) cc_final: 0.8855 (m-10) REVERT: t 176 ASP cc_start: 0.8219 (p0) cc_final: 0.7870 (p0) REVERT: u 26 SER cc_start: 0.9016 (p) cc_final: 0.8758 (t) REVERT: v 113 ARG cc_start: 0.8826 (OUTLIER) cc_final: 0.8582 (ttt90) REVERT: v 194 TYR cc_start: 0.8538 (m-80) cc_final: 0.8258 (m-80) REVERT: w 46 THR cc_start: 0.9075 (p) cc_final: 0.8759 (p) REVERT: w 176 ASP cc_start: 0.8104 (p0) cc_final: 0.7741 (p0) REVERT: w 194 TYR cc_start: 0.8607 (m-80) cc_final: 0.8263 (m-80) REVERT: x 113 ARG cc_start: 0.9037 (mtp85) cc_final: 0.8783 (ttt90) REVERT: x 171 LYS cc_start: 0.9364 (tptm) cc_final: 0.8787 (tmtt) outliers start: 238 outliers final: 177 residues processed: 1819 average time/residue: 0.7673 time to fit residues: 2252.1390 Evaluate side-chains 1799 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 210 poor density : 1589 time to evaluate : 6.422 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 153 ILE Chi-restraints excluded: chain S residue 196 CYS Chi-restraints excluded: chain S residue 223 TYR Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 247 ASP Chi-restraints excluded: chain T residue 170 CYS Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 247 ASP Chi-restraints excluded: chain T residue 294 GLU Chi-restraints excluded: chain R residue 196 CYS Chi-restraints excluded: chain R residue 223 TYR Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 250 LEU Chi-restraints excluded: chain Q residue 174 LEU Chi-restraints excluded: chain Q residue 223 TYR Chi-restraints excluded: chain Q residue 238 LEU Chi-restraints excluded: chain Q residue 248 THR Chi-restraints excluded: chain Q residue 296 CYS Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 296 CYS Chi-restraints excluded: chain P residue 336 SER Chi-restraints excluded: chain O residue 238 LEU Chi-restraints excluded: chain O residue 251 ASP Chi-restraints excluded: chain O residue 296 CYS Chi-restraints excluded: chain N residue 223 TYR Chi-restraints excluded: chain N residue 238 LEU Chi-restraints excluded: chain N residue 251 ASP Chi-restraints excluded: chain N residue 294 GLU Chi-restraints excluded: chain N residue 296 CYS Chi-restraints excluded: chain N residue 307 GLU Chi-restraints excluded: chain M residue 153 ILE Chi-restraints excluded: chain M residue 223 TYR Chi-restraints excluded: chain M residue 233 GLU Chi-restraints excluded: chain M residue 248 THR Chi-restraints excluded: chain M residue 296 CYS Chi-restraints excluded: chain L residue 223 TYR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 294 GLU Chi-restraints excluded: chain L residue 307 GLU Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 231 LYS Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 273 SER Chi-restraints excluded: chain K residue 296 CYS Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 296 CYS Chi-restraints excluded: chain J residue 336 SER Chi-restraints excluded: chain I residue 211 GLN Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 251 ASP Chi-restraints excluded: chain H residue 223 TYR Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 247 ASP Chi-restraints excluded: chain H residue 250 LEU Chi-restraints excluded: chain H residue 307 GLU Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain G residue 223 TYR Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 247 ASP Chi-restraints excluded: chain G residue 299 ASN Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 250 LEU Chi-restraints excluded: chain F residue 294 GLU Chi-restraints excluded: chain F residue 296 CYS Chi-restraints excluded: chain F residue 307 GLU Chi-restraints excluded: chain E residue 158 ASP Chi-restraints excluded: chain E residue 223 TYR Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 257 LEU Chi-restraints excluded: chain D residue 294 GLU Chi-restraints excluded: chain D residue 296 CYS Chi-restraints excluded: chain C residue 211 GLN Chi-restraints excluded: chain C residue 220 ILE Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 247 ASP Chi-restraints excluded: chain C residue 294 GLU Chi-restraints excluded: chain C residue 296 CYS Chi-restraints excluded: chain C residue 338 LEU Chi-restraints excluded: chain B residue 223 TYR Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain B residue 294 GLU Chi-restraints excluded: chain B residue 296 CYS Chi-restraints excluded: chain A residue 223 TYR Chi-restraints excluded: chain A residue 233 GLU Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 247 ASP Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 294 GLU Chi-restraints excluded: chain A residue 296 CYS Chi-restraints excluded: chain W residue 223 TYR Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 250 LEU Chi-restraints excluded: chain W residue 296 CYS Chi-restraints excluded: chain W residue 307 GLU Chi-restraints excluded: chain V residue 174 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 296 CYS Chi-restraints excluded: chain V residue 302 THR Chi-restraints excluded: chain U residue 196 CYS Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 338 LEU Chi-restraints excluded: chain X residue 196 CYS Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain X residue 338 LEU Chi-restraints excluded: chain a residue 23 GLU Chi-restraints excluded: chain a residue 27 ASN Chi-restraints excluded: chain a residue 89 MET Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain c residue 27 ASN Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 132 SER Chi-restraints excluded: chain c residue 163 VAL Chi-restraints excluded: chain d residue 25 ILE Chi-restraints excluded: chain d residue 61 VAL Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 113 ARG Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 155 SER Chi-restraints excluded: chain d residue 183 SER Chi-restraints excluded: chain e residue 25 ILE Chi-restraints excluded: chain e residue 58 SER Chi-restraints excluded: chain e residue 116 GLN Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain f residue 27 ASN Chi-restraints excluded: chain f residue 58 SER Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 159 SER Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain g residue 85 ASP Chi-restraints excluded: chain g residue 145 MET Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 VAL Chi-restraints excluded: chain g residue 186 LEU Chi-restraints excluded: chain h residue 27 ASN Chi-restraints excluded: chain h residue 155 SER Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 186 LEU Chi-restraints excluded: chain i residue 27 ASN Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 148 SER Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain j residue 25 ILE Chi-restraints excluded: chain j residue 58 SER Chi-restraints excluded: chain j residue 108 SER Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 155 SER Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain k residue 116 GLN Chi-restraints excluded: chain k residue 193 VAL Chi-restraints excluded: chain l residue 27 ASN Chi-restraints excluded: chain l residue 41 GLU Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 155 SER Chi-restraints excluded: chain m residue 186 LEU Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 186 LEU Chi-restraints excluded: chain o residue 27 ASN Chi-restraints excluded: chain o residue 132 SER Chi-restraints excluded: chain o residue 148 SER Chi-restraints excluded: chain o residue 163 VAL Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 155 SER Chi-restraints excluded: chain p residue 186 LEU Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 193 VAL Chi-restraints excluded: chain r residue 27 ASN Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain s residue 25 ILE Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 186 LEU Chi-restraints excluded: chain t residue 27 ASN Chi-restraints excluded: chain t residue 143 LYS Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 186 LEU Chi-restraints excluded: chain u residue 27 ASN Chi-restraints excluded: chain u residue 58 SER Chi-restraints excluded: chain u residue 132 SER Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain v residue 27 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 113 ARG Chi-restraints excluded: chain v residue 148 SER Chi-restraints excluded: chain v residue 159 SER Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain w residue 58 SER Chi-restraints excluded: chain w residue 108 SER Chi-restraints excluded: chain w residue 149 VAL Chi-restraints excluded: chain x residue 27 ASN Chi-restraints excluded: chain x residue 61 VAL Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 155 SER Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 783 optimal weight: 0.9990 chunk 91 optimal weight: 2.9990 chunk 463 optimal weight: 0.9980 chunk 593 optimal weight: 0.6980 chunk 459 optimal weight: 0.0270 chunk 684 optimal weight: 0.9980 chunk 453 optimal weight: 2.9990 chunk 809 optimal weight: 3.9990 chunk 506 optimal weight: 0.9980 chunk 493 optimal weight: 0.0070 chunk 373 optimal weight: 0.9990 overall best weight: 0.5456 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 331 GLN P 331 GLN L 215 GLN K 331 GLN G 179 ASN G 299 ASN W 215 GLN ** a 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 60 GLN ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 60 GLN ** j 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 30 GLN n 112 GLN o 34 ASN p 88 GLN ** q 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 60 GLN t 112 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8461 moved from start: 0.3661 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 72024 Z= 0.184 Angle : 0.493 8.684 97224 Z= 0.260 Chirality : 0.043 0.155 11208 Planarity : 0.003 0.032 12456 Dihedral : 3.950 24.002 9600 Min Nonbonded Distance : 2.151 Molprobity Statistics. All-atom Clashscore : 7.66 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.42 % Favored : 94.58 % Rotamer: Outliers : 3.30 % Allowed : 15.77 % Favored : 80.93 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.73 (0.09), residues: 8688 helix: 2.52 (0.09), residues: 3432 sheet: 0.46 (0.11), residues: 2160 loop : -1.97 (0.11), residues: 3096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP M 183 HIS 0.002 0.000 HIS f 43 PHE 0.014 0.001 PHE J 219 TYR 0.014 0.001 TYR U 328 ARG 0.009 0.001 ARG L 306 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1913 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 266 poor density : 1647 time to evaluate : 6.499 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: S 228 VAL cc_start: 0.9113 (t) cc_final: 0.8853 (m) REVERT: S 238 LEU cc_start: 0.9180 (OUTLIER) cc_final: 0.8895 (pp) REVERT: T 206 ILE cc_start: 0.9449 (mt) cc_final: 0.9063 (mt) REVERT: T 238 LEU cc_start: 0.9189 (OUTLIER) cc_final: 0.8864 (pp) REVERT: T 334 GLU cc_start: 0.7472 (tp30) cc_final: 0.7060 (tp30) REVERT: R 238 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8851 (pp) REVERT: R 307 GLU cc_start: 0.7045 (tt0) cc_final: 0.6765 (tt0) REVERT: Q 223 TYR cc_start: 0.8831 (OUTLIER) cc_final: 0.8585 (m-10) REVERT: Q 238 LEU cc_start: 0.9124 (OUTLIER) cc_final: 0.8800 (pp) REVERT: P 176 GLU cc_start: 0.7786 (mm-30) cc_final: 0.7513 (tp30) REVERT: P 223 TYR cc_start: 0.8952 (OUTLIER) cc_final: 0.8469 (m-10) REVERT: P 238 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8809 (pp) REVERT: P 251 ASP cc_start: 0.7867 (m-30) cc_final: 0.7637 (m-30) REVERT: O 166 ASN cc_start: 0.8613 (t0) cc_final: 0.8259 (t0) REVERT: O 176 GLU cc_start: 0.7627 (mm-30) cc_final: 0.7273 (tp30) REVERT: O 238 LEU cc_start: 0.9114 (OUTLIER) cc_final: 0.8790 (pp) REVERT: O 334 GLU cc_start: 0.7622 (tp30) cc_final: 0.7203 (tp30) REVERT: N 159 ASP cc_start: 0.6815 (t0) cc_final: 0.6261 (t0) REVERT: N 238 LEU cc_start: 0.9118 (OUTLIER) cc_final: 0.8831 (pp) REVERT: M 176 GLU cc_start: 0.7835 (mm-30) cc_final: 0.7585 (tp30) REVERT: M 238 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8886 (pp) REVERT: L 176 GLU cc_start: 0.8031 (mm-30) cc_final: 0.7482 (tp30) REVERT: L 238 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8808 (pp) REVERT: K 166 ASN cc_start: 0.8806 (t0) cc_final: 0.8249 (t0) REVERT: K 238 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8839 (pp) REVERT: K 274 ASP cc_start: 0.8112 (m-30) cc_final: 0.7543 (m-30) REVERT: K 275 HIS cc_start: 0.7642 (m-70) cc_final: 0.7306 (m-70) REVERT: K 323 GLU cc_start: 0.7651 (mt-10) cc_final: 0.7419 (mt-10) REVERT: J 223 TYR cc_start: 0.8949 (OUTLIER) cc_final: 0.8503 (m-10) REVERT: J 238 LEU cc_start: 0.9111 (OUTLIER) cc_final: 0.8819 (pp) REVERT: J 275 HIS cc_start: 0.7672 (m-70) cc_final: 0.7447 (m-70) REVERT: I 166 ASN cc_start: 0.8713 (t0) cc_final: 0.8484 (t0) REVERT: I 176 GLU cc_start: 0.7769 (mm-30) cc_final: 0.7394 (tp30) REVERT: I 238 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8823 (pp) REVERT: I 334 GLU cc_start: 0.7699 (tp30) cc_final: 0.7250 (tp30) REVERT: H 159 ASP cc_start: 0.6789 (t0) cc_final: 0.6330 (t0) REVERT: H 238 LEU cc_start: 0.9187 (OUTLIER) cc_final: 0.8892 (pp) REVERT: G 238 LEU cc_start: 0.9183 (OUTLIER) cc_final: 0.8897 (pp) REVERT: G 299 ASN cc_start: 0.9338 (OUTLIER) cc_final: 0.9025 (t0) REVERT: G 307 GLU cc_start: 0.6594 (tt0) cc_final: 0.6350 (tt0) REVERT: F 176 GLU cc_start: 0.8062 (mm-30) cc_final: 0.7586 (tp30) REVERT: F 238 LEU cc_start: 0.9081 (OUTLIER) cc_final: 0.8820 (pp) REVERT: E 179 ASN cc_start: 0.7972 (t0) cc_final: 0.7771 (t0) REVERT: E 215 GLN cc_start: 0.8954 (tt0) cc_final: 0.8372 (tt0) REVERT: E 238 LEU cc_start: 0.9096 (OUTLIER) cc_final: 0.8812 (pp) REVERT: E 274 ASP cc_start: 0.8246 (m-30) cc_final: 0.7948 (m-30) REVERT: E 275 HIS cc_start: 0.7665 (m90) cc_final: 0.7313 (m90) REVERT: E 307 GLU cc_start: 0.6677 (tt0) cc_final: 0.6404 (tt0) REVERT: D 211 GLN cc_start: 0.8035 (tm-30) cc_final: 0.7682 (tt0) REVERT: D 223 TYR cc_start: 0.9038 (OUTLIER) cc_final: 0.8586 (m-10) REVERT: D 238 LEU cc_start: 0.9018 (OUTLIER) cc_final: 0.8762 (pp) REVERT: D 251 ASP cc_start: 0.7777 (m-30) cc_final: 0.7557 (m-30) REVERT: D 328 TYR cc_start: 0.9029 (m-80) cc_final: 0.8821 (m-80) REVERT: C 166 ASN cc_start: 0.8641 (t0) cc_final: 0.8347 (t0) REVERT: C 238 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8846 (pp) REVERT: C 334 GLU cc_start: 0.7647 (tp30) cc_final: 0.7219 (tp30) REVERT: B 159 ASP cc_start: 0.6511 (t0) cc_final: 0.6002 (t0) REVERT: B 238 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8863 (pp) REVERT: A 159 ASP cc_start: 0.5862 (t0) cc_final: 0.5603 (t0) REVERT: A 238 LEU cc_start: 0.9179 (OUTLIER) cc_final: 0.8902 (pp) REVERT: W 238 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8860 (pp) REVERT: V 238 LEU cc_start: 0.9091 (OUTLIER) cc_final: 0.8794 (pp) REVERT: V 274 ASP cc_start: 0.8233 (m-30) cc_final: 0.7825 (m-30) REVERT: V 275 HIS cc_start: 0.7659 (m-70) cc_final: 0.7292 (m-70) REVERT: V 307 GLU cc_start: 0.6745 (tt0) cc_final: 0.6525 (tt0) REVERT: U 176 GLU cc_start: 0.7904 (mm-30) cc_final: 0.7548 (tp30) REVERT: U 223 TYR cc_start: 0.9009 (OUTLIER) cc_final: 0.8587 (m-10) REVERT: U 238 LEU cc_start: 0.9072 (OUTLIER) cc_final: 0.8799 (pp) REVERT: X 166 ASN cc_start: 0.8785 (t0) cc_final: 0.8511 (t0) REVERT: X 238 LEU cc_start: 0.9135 (OUTLIER) cc_final: 0.8834 (pp) REVERT: a 23 GLU cc_start: 0.7797 (OUTLIER) cc_final: 0.7528 (tt0) REVERT: a 89 MET cc_start: 0.7746 (OUTLIER) cc_final: 0.7317 (mtp) REVERT: a 194 TYR cc_start: 0.8818 (m-80) cc_final: 0.8508 (m-80) REVERT: b 160 GLU cc_start: 0.7358 (mm-30) cc_final: 0.6950 (mm-30) REVERT: b 176 ASP cc_start: 0.8272 (p0) cc_final: 0.7859 (p0) REVERT: c 89 MET cc_start: 0.8450 (mmm) cc_final: 0.7994 (mmt) REVERT: d 37 ILE cc_start: 0.9426 (OUTLIER) cc_final: 0.9184 (mp) REVERT: d 134 ASP cc_start: 0.6408 (m-30) cc_final: 0.5951 (m-30) REVERT: g 113 ARG cc_start: 0.8777 (ttt180) cc_final: 0.8557 (ttt180) REVERT: g 171 LYS cc_start: 0.9345 (tptm) cc_final: 0.9044 (tptp) REVERT: g 176 ASP cc_start: 0.8126 (p0) cc_final: 0.7808 (p0) REVERT: g 194 TYR cc_start: 0.8622 (m-80) cc_final: 0.8351 (m-80) REVERT: h 160 GLU cc_start: 0.7231 (mm-30) cc_final: 0.6974 (mm-30) REVERT: h 176 ASP cc_start: 0.8247 (p0) cc_final: 0.7877 (p0) REVERT: i 132 SER cc_start: 0.9013 (p) cc_final: 0.8809 (p) REVERT: i 145 MET cc_start: 0.8266 (tpt) cc_final: 0.7985 (tpt) REVERT: i 194 TYR cc_start: 0.8677 (m-80) cc_final: 0.8408 (m-80) REVERT: j 26 SER cc_start: 0.9150 (p) cc_final: 0.8875 (t) REVERT: j 30 GLN cc_start: 0.8666 (mm-40) cc_final: 0.8408 (mm-40) REVERT: j 37 ILE cc_start: 0.9439 (mt) cc_final: 0.9231 (mp) REVERT: j 114 LEU cc_start: 0.9493 (mt) cc_final: 0.9250 (mt) REVERT: j 171 LYS cc_start: 0.9324 (tptm) cc_final: 0.8993 (tmtt) REVERT: k 194 TYR cc_start: 0.8696 (m-80) cc_final: 0.8456 (m-80) REVERT: l 41 GLU cc_start: 0.7191 (OUTLIER) cc_final: 0.6929 (mp0) REVERT: l 103 LYS cc_start: 0.9078 (ttpt) cc_final: 0.8775 (mtmt) REVERT: l 176 ASP cc_start: 0.7874 (p0) cc_final: 0.7660 (p0) REVERT: l 194 TYR cc_start: 0.8514 (m-80) cc_final: 0.8251 (m-80) REVERT: m 22 GLU cc_start: 0.7596 (mp0) cc_final: 0.7294 (mp0) REVERT: m 60 GLN cc_start: 0.8333 (mt0) cc_final: 0.8058 (mt0) REVERT: m 113 ARG cc_start: 0.8124 (ttt180) cc_final: 0.7879 (ttt180) REVERT: m 176 ASP cc_start: 0.8103 (p0) cc_final: 0.7785 (p0) REVERT: m 194 TYR cc_start: 0.8715 (m-80) cc_final: 0.8384 (m-80) REVERT: n 112 GLN cc_start: 0.8591 (mt0) cc_final: 0.8271 (mt0) REVERT: n 176 ASP cc_start: 0.8275 (p0) cc_final: 0.7626 (p0) REVERT: o 145 MET cc_start: 0.8242 (tpp) cc_final: 0.7997 (tpp) REVERT: q 194 TYR cc_start: 0.8617 (m-80) cc_final: 0.8368 (m-80) REVERT: r 176 ASP cc_start: 0.8023 (p0) cc_final: 0.7748 (p0) REVERT: s 171 LYS cc_start: 0.9338 (tptp) cc_final: 0.9046 (tptp) REVERT: s 176 ASP cc_start: 0.8079 (p0) cc_final: 0.7781 (p0) REVERT: t 107 TYR cc_start: 0.9088 (m-80) cc_final: 0.8810 (m-10) REVERT: t 112 GLN cc_start: 0.8515 (mt0) cc_final: 0.8200 (mt0) REVERT: t 176 ASP cc_start: 0.8239 (p0) cc_final: 0.7865 (p0) REVERT: u 26 SER cc_start: 0.9011 (p) cc_final: 0.8769 (t) REVERT: v 113 ARG cc_start: 0.8691 (OUTLIER) cc_final: 0.8442 (ttt90) REVERT: v 194 TYR cc_start: 0.8538 (m-80) cc_final: 0.8262 (m-80) REVERT: w 46 THR cc_start: 0.9086 (p) cc_final: 0.8789 (p) REVERT: w 176 ASP cc_start: 0.8129 (p0) cc_final: 0.7766 (p0) REVERT: w 194 TYR cc_start: 0.8671 (m-80) cc_final: 0.8349 (m-80) REVERT: x 22 GLU cc_start: 0.7562 (mp0) cc_final: 0.7359 (mp0) REVERT: x 26 SER cc_start: 0.9130 (p) cc_final: 0.8812 (t) REVERT: x 171 LYS cc_start: 0.9377 (tptm) cc_final: 0.9166 (tptp) outliers start: 266 outliers final: 198 residues processed: 1822 average time/residue: 0.7337 time to fit residues: 2157.2675 Evaluate side-chains 1818 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 233 poor density : 1585 time to evaluate : 6.402 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 153 ILE Chi-restraints excluded: chain S residue 196 CYS Chi-restraints excluded: chain S residue 223 TYR Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 247 ASP Chi-restraints excluded: chain T residue 170 CYS Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 247 ASP Chi-restraints excluded: chain R residue 196 CYS Chi-restraints excluded: chain R residue 223 TYR Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 250 LEU Chi-restraints excluded: chain Q residue 223 TYR Chi-restraints excluded: chain Q residue 238 LEU Chi-restraints excluded: chain Q residue 248 THR Chi-restraints excluded: chain Q residue 296 CYS Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain Q residue 338 LEU Chi-restraints excluded: chain P residue 170 CYS Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 296 CYS Chi-restraints excluded: chain P residue 336 SER Chi-restraints excluded: chain P residue 338 LEU Chi-restraints excluded: chain O residue 238 LEU Chi-restraints excluded: chain O residue 251 ASP Chi-restraints excluded: chain O residue 294 GLU Chi-restraints excluded: chain O residue 296 CYS Chi-restraints excluded: chain N residue 170 CYS Chi-restraints excluded: chain N residue 223 TYR Chi-restraints excluded: chain N residue 238 LEU Chi-restraints excluded: chain N residue 251 ASP Chi-restraints excluded: chain N residue 296 CYS Chi-restraints excluded: chain N residue 307 GLU Chi-restraints excluded: chain M residue 153 ILE Chi-restraints excluded: chain M residue 170 CYS Chi-restraints excluded: chain M residue 223 TYR Chi-restraints excluded: chain M residue 233 GLU Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 296 CYS Chi-restraints excluded: chain L residue 223 TYR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 294 GLU Chi-restraints excluded: chain L residue 296 CYS Chi-restraints excluded: chain L residue 302 THR Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 228 VAL Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 273 SER Chi-restraints excluded: chain K residue 296 CYS Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain J residue 170 CYS Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 296 CYS Chi-restraints excluded: chain J residue 336 SER Chi-restraints excluded: chain I residue 170 CYS Chi-restraints excluded: chain I residue 211 GLN Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 251 ASP Chi-restraints excluded: chain H residue 170 CYS Chi-restraints excluded: chain H residue 223 TYR Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 247 ASP Chi-restraints excluded: chain H residue 250 LEU Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain G residue 170 CYS Chi-restraints excluded: chain G residue 223 TYR Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 299 ASN Chi-restraints excluded: chain F residue 220 ILE Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 247 ASP Chi-restraints excluded: chain F residue 250 LEU Chi-restraints excluded: chain F residue 294 GLU Chi-restraints excluded: chain F residue 296 CYS Chi-restraints excluded: chain E residue 158 ASP Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 294 GLU Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 257 LEU Chi-restraints excluded: chain D residue 294 GLU Chi-restraints excluded: chain D residue 296 CYS Chi-restraints excluded: chain C residue 211 GLN Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 247 ASP Chi-restraints excluded: chain C residue 294 GLU Chi-restraints excluded: chain C residue 296 CYS Chi-restraints excluded: chain C residue 338 LEU Chi-restraints excluded: chain B residue 170 CYS Chi-restraints excluded: chain B residue 223 TYR Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain B residue 296 CYS Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 223 TYR Chi-restraints excluded: chain A residue 233 GLU Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 247 ASP Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 296 CYS Chi-restraints excluded: chain W residue 223 TYR Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 250 LEU Chi-restraints excluded: chain W residue 296 CYS Chi-restraints excluded: chain W residue 307 GLU Chi-restraints excluded: chain V residue 174 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 273 SER Chi-restraints excluded: chain V residue 296 CYS Chi-restraints excluded: chain V residue 302 THR Chi-restraints excluded: chain U residue 196 CYS Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 248 THR Chi-restraints excluded: chain U residue 338 LEU Chi-restraints excluded: chain X residue 196 CYS Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain X residue 338 LEU Chi-restraints excluded: chain a residue 23 GLU Chi-restraints excluded: chain a residue 27 ASN Chi-restraints excluded: chain a residue 89 MET Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain c residue 27 ASN Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 132 SER Chi-restraints excluded: chain c residue 163 VAL Chi-restraints excluded: chain d residue 25 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 58 SER Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 113 ARG Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 155 SER Chi-restraints excluded: chain d residue 183 SER Chi-restraints excluded: chain e residue 58 SER Chi-restraints excluded: chain e residue 116 GLN Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain f residue 27 ASN Chi-restraints excluded: chain f residue 58 SER Chi-restraints excluded: chain f residue 148 SER Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 159 SER Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain g residue 85 ASP Chi-restraints excluded: chain g residue 145 MET Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 163 VAL Chi-restraints excluded: chain g residue 186 LEU Chi-restraints excluded: chain h residue 155 SER Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 186 LEU Chi-restraints excluded: chain i residue 27 ASN Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 148 SER Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 196 ASN Chi-restraints excluded: chain j residue 25 ILE Chi-restraints excluded: chain j residue 61 VAL Chi-restraints excluded: chain j residue 108 SER Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 155 SER Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain k residue 116 GLN Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 193 VAL Chi-restraints excluded: chain l residue 27 ASN Chi-restraints excluded: chain l residue 41 GLU Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 145 MET Chi-restraints excluded: chain m residue 155 SER Chi-restraints excluded: chain m residue 186 LEU Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 186 LEU Chi-restraints excluded: chain o residue 27 ASN Chi-restraints excluded: chain o residue 132 SER Chi-restraints excluded: chain o residue 163 VAL Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 155 SER Chi-restraints excluded: chain p residue 186 LEU Chi-restraints excluded: chain q residue 58 SER Chi-restraints excluded: chain q residue 116 GLN Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 193 VAL Chi-restraints excluded: chain r residue 27 ASN Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain s residue 25 ILE Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 155 SER Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 186 LEU Chi-restraints excluded: chain t residue 27 ASN Chi-restraints excluded: chain t residue 143 LYS Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 186 LEU Chi-restraints excluded: chain t residue 189 LYS Chi-restraints excluded: chain u residue 27 ASN Chi-restraints excluded: chain u residue 58 SER Chi-restraints excluded: chain u residue 148 SER Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain u residue 196 ASN Chi-restraints excluded: chain v residue 27 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 113 ARG Chi-restraints excluded: chain v residue 148 SER Chi-restraints excluded: chain v residue 159 SER Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain w residue 27 ASN Chi-restraints excluded: chain w residue 58 SER Chi-restraints excluded: chain w residue 108 SER Chi-restraints excluded: chain w residue 149 VAL Chi-restraints excluded: chain w residue 155 SER Chi-restraints excluded: chain x residue 25 ILE Chi-restraints excluded: chain x residue 27 ASN Chi-restraints excluded: chain x residue 58 SER Chi-restraints excluded: chain x residue 61 VAL Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 155 SER Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 500 optimal weight: 0.0070 chunk 323 optimal weight: 1.9990 chunk 483 optimal weight: 1.9990 chunk 243 optimal weight: 3.9990 chunk 159 optimal weight: 2.9990 chunk 156 optimal weight: 2.9990 chunk 514 optimal weight: 0.9980 chunk 551 optimal weight: 0.0870 chunk 400 optimal weight: 2.9990 chunk 75 optimal weight: 0.0030 chunk 636 optimal weight: 2.9990 overall best weight: 0.6188 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** K 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 ASN ** E 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 210 GLN ** a 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 60 GLN b 88 GLN b 112 GLN ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 27 ASN h 60 GLN ** k 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 27 ASN p 88 GLN ** q 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 60 GLN v 112 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8469 moved from start: 0.3706 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 72024 Z= 0.200 Angle : 0.511 9.032 97224 Z= 0.268 Chirality : 0.044 0.172 11208 Planarity : 0.003 0.029 12456 Dihedral : 3.970 24.356 9600 Min Nonbonded Distance : 2.154 Molprobity Statistics. All-atom Clashscore : 7.83 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.52 % Favored : 94.48 % Rotamer: Outliers : 3.41 % Allowed : 15.65 % Favored : 80.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.79 (0.09), residues: 8688 helix: 2.55 (0.09), residues: 3432 sheet: 0.48 (0.11), residues: 2160 loop : -1.90 (0.11), residues: 3096 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP M 183 HIS 0.002 0.000 HIS f 43 PHE 0.010 0.001 PHE E 219 TYR 0.015 0.001 TYR U 263 ARG 0.008 0.001 ARG V 306 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1896 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 275 poor density : 1621 time to evaluate : 6.500 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: S 228 VAL cc_start: 0.9120 (t) cc_final: 0.8796 (m) REVERT: S 238 LEU cc_start: 0.9172 (OUTLIER) cc_final: 0.8892 (pp) REVERT: T 206 ILE cc_start: 0.9453 (mt) cc_final: 0.9078 (mt) REVERT: T 238 LEU cc_start: 0.9184 (OUTLIER) cc_final: 0.8863 (pp) REVERT: T 334 GLU cc_start: 0.7481 (tp30) cc_final: 0.7051 (tp30) REVERT: R 238 LEU cc_start: 0.9123 (OUTLIER) cc_final: 0.8852 (pp) REVERT: R 307 GLU cc_start: 0.6775 (tt0) cc_final: 0.6567 (tt0) REVERT: Q 223 TYR cc_start: 0.8861 (OUTLIER) cc_final: 0.8621 (m-10) REVERT: Q 238 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8828 (pp) REVERT: P 176 GLU cc_start: 0.7813 (mm-30) cc_final: 0.7560 (tp30) REVERT: P 223 TYR cc_start: 0.8944 (OUTLIER) cc_final: 0.8531 (m-10) REVERT: P 238 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8847 (pp) REVERT: P 251 ASP cc_start: 0.7874 (m-30) cc_final: 0.7639 (m-30) REVERT: O 166 ASN cc_start: 0.8629 (t0) cc_final: 0.8269 (t0) REVERT: O 176 GLU cc_start: 0.7594 (mm-30) cc_final: 0.7207 (tp30) REVERT: O 238 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8835 (pp) REVERT: O 334 GLU cc_start: 0.7567 (tp30) cc_final: 0.7224 (tp30) REVERT: N 159 ASP cc_start: 0.6741 (t0) cc_final: 0.6369 (t0) REVERT: N 161 ARG cc_start: 0.8536 (ttp-170) cc_final: 0.8308 (ttp-170) REVERT: N 238 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8844 (pp) REVERT: N 334 GLU cc_start: 0.7487 (tp30) cc_final: 0.7088 (tp30) REVERT: M 176 GLU cc_start: 0.7846 (mm-30) cc_final: 0.7600 (tp30) REVERT: M 238 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8887 (pp) REVERT: L 176 GLU cc_start: 0.8048 (mm-30) cc_final: 0.7501 (tp30) REVERT: L 233 GLU cc_start: 0.7594 (tp30) cc_final: 0.7251 (tp30) REVERT: L 238 LEU cc_start: 0.9076 (OUTLIER) cc_final: 0.8823 (pp) REVERT: K 238 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8839 (pp) REVERT: K 274 ASP cc_start: 0.7990 (m-30) cc_final: 0.7485 (m-30) REVERT: K 275 HIS cc_start: 0.7633 (m-70) cc_final: 0.7296 (m-70) REVERT: J 223 TYR cc_start: 0.8968 (OUTLIER) cc_final: 0.8518 (m-10) REVERT: J 238 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8834 (pp) REVERT: J 275 HIS cc_start: 0.7690 (m-70) cc_final: 0.7436 (m-70) REVERT: I 166 ASN cc_start: 0.8724 (t0) cc_final: 0.8505 (t0) REVERT: I 176 GLU cc_start: 0.7769 (mm-30) cc_final: 0.7409 (tp30) REVERT: I 238 LEU cc_start: 0.9145 (OUTLIER) cc_final: 0.8847 (pp) REVERT: I 334 GLU cc_start: 0.7697 (tp30) cc_final: 0.7261 (tp30) REVERT: H 159 ASP cc_start: 0.6380 (t0) cc_final: 0.5993 (t0) REVERT: H 238 LEU cc_start: 0.9194 (OUTLIER) cc_final: 0.8895 (pp) REVERT: G 197 ARG cc_start: 0.8391 (ptt90) cc_final: 0.8089 (ptt90) REVERT: G 238 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8867 (pp) REVERT: G 250 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8470 (mt) REVERT: G 299 ASN cc_start: 0.9254 (OUTLIER) cc_final: 0.8974 (t0) REVERT: G 307 GLU cc_start: 0.6530 (tt0) cc_final: 0.6288 (tt0) REVERT: F 238 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8839 (pp) REVERT: E 215 GLN cc_start: 0.8990 (tt0) cc_final: 0.8390 (tt0) REVERT: E 238 LEU cc_start: 0.9093 (OUTLIER) cc_final: 0.8796 (pp) REVERT: E 274 ASP cc_start: 0.8247 (m-30) cc_final: 0.8010 (m-30) REVERT: E 275 HIS cc_start: 0.7693 (m90) cc_final: 0.7342 (m90) REVERT: E 307 GLU cc_start: 0.6696 (tt0) cc_final: 0.6420 (tt0) REVERT: D 211 GLN cc_start: 0.8043 (tm-30) cc_final: 0.7681 (tt0) REVERT: D 223 TYR cc_start: 0.9041 (OUTLIER) cc_final: 0.8588 (m-10) REVERT: D 238 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8770 (pp) REVERT: D 251 ASP cc_start: 0.7803 (m-30) cc_final: 0.7600 (m-30) REVERT: D 307 GLU cc_start: 0.6827 (tt0) cc_final: 0.6558 (tt0) REVERT: D 328 TYR cc_start: 0.9046 (m-80) cc_final: 0.8834 (m-80) REVERT: C 166 ASN cc_start: 0.8633 (t0) cc_final: 0.8338 (t0) REVERT: C 238 LEU cc_start: 0.9162 (OUTLIER) cc_final: 0.8851 (pp) REVERT: C 334 GLU cc_start: 0.7659 (tp30) cc_final: 0.7250 (tp30) REVERT: B 159 ASP cc_start: 0.6436 (t0) cc_final: 0.5946 (t0) REVERT: B 238 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8866 (pp) REVERT: A 159 ASP cc_start: 0.5966 (t0) cc_final: 0.5648 (t0) REVERT: A 238 LEU cc_start: 0.9186 (OUTLIER) cc_final: 0.8903 (pp) REVERT: A 307 GLU cc_start: 0.6760 (tt0) cc_final: 0.6559 (tt0) REVERT: W 238 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8866 (pp) REVERT: V 176 GLU cc_start: 0.7691 (tp30) cc_final: 0.7269 (tp30) REVERT: V 238 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8812 (pp) REVERT: V 274 ASP cc_start: 0.8170 (m-30) cc_final: 0.7641 (m-30) REVERT: V 275 HIS cc_start: 0.7648 (m-70) cc_final: 0.7279 (m-70) REVERT: V 307 GLU cc_start: 0.6728 (tt0) cc_final: 0.6491 (tt0) REVERT: U 176 GLU cc_start: 0.7911 (mm-30) cc_final: 0.7589 (tp30) REVERT: U 223 TYR cc_start: 0.9014 (OUTLIER) cc_final: 0.8576 (m-10) REVERT: U 238 LEU cc_start: 0.9108 (OUTLIER) cc_final: 0.8820 (pp) REVERT: X 166 ASN cc_start: 0.8827 (t0) cc_final: 0.8551 (t0) REVERT: X 238 LEU cc_start: 0.9155 (OUTLIER) cc_final: 0.8855 (pp) REVERT: a 23 GLU cc_start: 0.7813 (OUTLIER) cc_final: 0.7546 (tt0) REVERT: a 194 TYR cc_start: 0.8823 (m-80) cc_final: 0.8506 (m-80) REVERT: b 160 GLU cc_start: 0.7299 (mm-30) cc_final: 0.6974 (mm-30) REVERT: b 176 ASP cc_start: 0.8263 (p0) cc_final: 0.7849 (p0) REVERT: c 89 MET cc_start: 0.8498 (mmm) cc_final: 0.8000 (mmt) REVERT: d 134 ASP cc_start: 0.6782 (m-30) cc_final: 0.6342 (m-30) REVERT: g 113 ARG cc_start: 0.8777 (ttt180) cc_final: 0.8559 (ttt180) REVERT: g 176 ASP cc_start: 0.8136 (p0) cc_final: 0.7809 (p0) REVERT: g 194 TYR cc_start: 0.8614 (m-80) cc_final: 0.8356 (m-80) REVERT: h 160 GLU cc_start: 0.7273 (mm-30) cc_final: 0.6982 (mm-30) REVERT: h 176 ASP cc_start: 0.8229 (p0) cc_final: 0.7877 (p0) REVERT: i 132 SER cc_start: 0.9025 (p) cc_final: 0.8825 (p) REVERT: i 145 MET cc_start: 0.8285 (tpt) cc_final: 0.8007 (tpt) REVERT: i 194 TYR cc_start: 0.8671 (m-80) cc_final: 0.8412 (m-80) REVERT: j 26 SER cc_start: 0.9171 (p) cc_final: 0.8895 (t) REVERT: j 30 GLN cc_start: 0.8729 (mm-40) cc_final: 0.8503 (mm-40) REVERT: j 37 ILE cc_start: 0.9443 (mt) cc_final: 0.9234 (mp) REVERT: j 114 LEU cc_start: 0.9496 (mt) cc_final: 0.9258 (mt) REVERT: j 171 LYS cc_start: 0.9343 (tptm) cc_final: 0.8968 (tmtt) REVERT: k 194 TYR cc_start: 0.8653 (m-80) cc_final: 0.8420 (m-80) REVERT: l 41 GLU cc_start: 0.7204 (OUTLIER) cc_final: 0.6969 (mp0) REVERT: l 103 LYS cc_start: 0.9076 (ttpt) cc_final: 0.8767 (mtmt) REVERT: l 194 TYR cc_start: 0.8498 (m-80) cc_final: 0.8228 (m-80) REVERT: m 60 GLN cc_start: 0.8337 (mt0) cc_final: 0.8058 (mt0) REVERT: m 113 ARG cc_start: 0.8120 (ttt180) cc_final: 0.7898 (ttt180) REVERT: m 176 ASP cc_start: 0.8100 (p0) cc_final: 0.7785 (p0) REVERT: m 194 TYR cc_start: 0.8634 (m-80) cc_final: 0.8303 (m-80) REVERT: n 176 ASP cc_start: 0.8320 (p0) cc_final: 0.7971 (p0) REVERT: p 171 LYS cc_start: 0.9383 (tptm) cc_final: 0.8978 (tmtt) REVERT: q 21 ARG cc_start: 0.7624 (mmm-85) cc_final: 0.7383 (mmm-85) REVERT: r 176 ASP cc_start: 0.8041 (p0) cc_final: 0.7720 (p0) REVERT: s 171 LYS cc_start: 0.9347 (tptp) cc_final: 0.9037 (tptp) REVERT: s 176 ASP cc_start: 0.8078 (p0) cc_final: 0.7775 (p0) REVERT: s 194 TYR cc_start: 0.8688 (m-80) cc_final: 0.8309 (m-80) REVERT: t 176 ASP cc_start: 0.8268 (p0) cc_final: 0.7866 (p0) REVERT: u 26 SER cc_start: 0.9040 (p) cc_final: 0.8773 (t) REVERT: v 113 ARG cc_start: 0.8712 (OUTLIER) cc_final: 0.8474 (ttt90) REVERT: v 194 TYR cc_start: 0.8541 (m-80) cc_final: 0.8244 (m-80) REVERT: w 46 THR cc_start: 0.9099 (p) cc_final: 0.8834 (p) REVERT: w 176 ASP cc_start: 0.8124 (p0) cc_final: 0.7765 (p0) REVERT: w 194 TYR cc_start: 0.8655 (m-80) cc_final: 0.8319 (m-80) REVERT: x 26 SER cc_start: 0.9137 (p) cc_final: 0.8825 (t) outliers start: 275 outliers final: 212 residues processed: 1801 average time/residue: 0.7422 time to fit residues: 2159.8859 Evaluate side-chains 1802 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 1556 time to evaluate : 6.438 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 153 ILE Chi-restraints excluded: chain S residue 196 CYS Chi-restraints excluded: chain S residue 223 TYR Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 336 SER Chi-restraints excluded: chain T residue 170 CYS Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 247 ASP Chi-restraints excluded: chain R residue 196 CYS Chi-restraints excluded: chain R residue 223 TYR Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 250 LEU Chi-restraints excluded: chain R residue 331 GLN Chi-restraints excluded: chain Q residue 223 TYR Chi-restraints excluded: chain Q residue 238 LEU Chi-restraints excluded: chain Q residue 248 THR Chi-restraints excluded: chain Q residue 296 CYS Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain Q residue 338 LEU Chi-restraints excluded: chain P residue 170 CYS Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 296 CYS Chi-restraints excluded: chain P residue 336 SER Chi-restraints excluded: chain P residue 338 LEU Chi-restraints excluded: chain O residue 238 LEU Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 251 ASP Chi-restraints excluded: chain O residue 294 GLU Chi-restraints excluded: chain O residue 296 CYS Chi-restraints excluded: chain O residue 338 LEU Chi-restraints excluded: chain N residue 170 CYS Chi-restraints excluded: chain N residue 223 TYR Chi-restraints excluded: chain N residue 238 LEU Chi-restraints excluded: chain N residue 251 ASP Chi-restraints excluded: chain N residue 296 CYS Chi-restraints excluded: chain N residue 307 GLU Chi-restraints excluded: chain M residue 153 ILE Chi-restraints excluded: chain M residue 170 CYS Chi-restraints excluded: chain M residue 223 TYR Chi-restraints excluded: chain M residue 233 GLU Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 296 CYS Chi-restraints excluded: chain L residue 223 TYR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 294 GLU Chi-restraints excluded: chain L residue 296 CYS Chi-restraints excluded: chain L residue 302 THR Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 228 VAL Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 273 SER Chi-restraints excluded: chain K residue 296 CYS Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain J residue 170 CYS Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 296 CYS Chi-restraints excluded: chain J residue 302 THR Chi-restraints excluded: chain J residue 336 SER Chi-restraints excluded: chain I residue 170 CYS Chi-restraints excluded: chain I residue 211 GLN Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 251 ASP Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain H residue 170 CYS Chi-restraints excluded: chain H residue 223 TYR Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 247 ASP Chi-restraints excluded: chain H residue 250 LEU Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain G residue 170 CYS Chi-restraints excluded: chain G residue 223 TYR Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 299 ASN Chi-restraints excluded: chain F residue 220 ILE Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 250 LEU Chi-restraints excluded: chain F residue 296 CYS Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 158 ASP Chi-restraints excluded: chain E residue 170 CYS Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 294 GLU Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain E residue 338 LEU Chi-restraints excluded: chain D residue 170 CYS Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 257 LEU Chi-restraints excluded: chain D residue 294 GLU Chi-restraints excluded: chain D residue 296 CYS Chi-restraints excluded: chain C residue 211 GLN Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 247 ASP Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain C residue 294 GLU Chi-restraints excluded: chain C residue 296 CYS Chi-restraints excluded: chain C residue 338 LEU Chi-restraints excluded: chain B residue 170 CYS Chi-restraints excluded: chain B residue 223 TYR Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain B residue 294 GLU Chi-restraints excluded: chain B residue 296 CYS Chi-restraints excluded: chain B residue 307 GLU Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 223 TYR Chi-restraints excluded: chain A residue 233 GLU Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 247 ASP Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 296 CYS Chi-restraints excluded: chain W residue 223 TYR Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 250 LEU Chi-restraints excluded: chain W residue 296 CYS Chi-restraints excluded: chain V residue 174 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 273 SER Chi-restraints excluded: chain V residue 296 CYS Chi-restraints excluded: chain V residue 302 THR Chi-restraints excluded: chain V residue 338 LEU Chi-restraints excluded: chain U residue 196 CYS Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 248 THR Chi-restraints excluded: chain U residue 306 ARG Chi-restraints excluded: chain U residue 338 LEU Chi-restraints excluded: chain X residue 196 CYS Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain X residue 338 LEU Chi-restraints excluded: chain a residue 23 GLU Chi-restraints excluded: chain a residue 27 ASN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain b residue 148 SER Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain c residue 27 ASN Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 132 SER Chi-restraints excluded: chain c residue 163 VAL Chi-restraints excluded: chain d residue 25 ILE Chi-restraints excluded: chain d residue 58 SER Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 113 ARG Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 155 SER Chi-restraints excluded: chain d residue 183 SER Chi-restraints excluded: chain e residue 58 SER Chi-restraints excluded: chain e residue 116 GLN Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain f residue 27 ASN Chi-restraints excluded: chain f residue 58 SER Chi-restraints excluded: chain f residue 148 SER Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 159 SER Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain g residue 85 ASP Chi-restraints excluded: chain g residue 145 MET Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 155 SER Chi-restraints excluded: chain g residue 163 VAL Chi-restraints excluded: chain g residue 186 LEU Chi-restraints excluded: chain h residue 155 SER Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 186 LEU Chi-restraints excluded: chain i residue 27 ASN Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 148 SER Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain j residue 25 ILE Chi-restraints excluded: chain j residue 58 SER Chi-restraints excluded: chain j residue 61 VAL Chi-restraints excluded: chain j residue 108 SER Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 155 SER Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain k residue 116 GLN Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 193 VAL Chi-restraints excluded: chain l residue 27 ASN Chi-restraints excluded: chain l residue 41 GLU Chi-restraints excluded: chain l residue 155 SER Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 145 MET Chi-restraints excluded: chain m residue 155 SER Chi-restraints excluded: chain m residue 186 LEU Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 186 LEU Chi-restraints excluded: chain o residue 27 ASN Chi-restraints excluded: chain o residue 132 SER Chi-restraints excluded: chain o residue 163 VAL Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 155 SER Chi-restraints excluded: chain p residue 186 LEU Chi-restraints excluded: chain q residue 58 SER Chi-restraints excluded: chain q residue 116 GLN Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 193 VAL Chi-restraints excluded: chain r residue 27 ASN Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain s residue 25 ILE Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 155 SER Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 186 LEU Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 186 LEU Chi-restraints excluded: chain u residue 27 ASN Chi-restraints excluded: chain u residue 58 SER Chi-restraints excluded: chain u residue 148 SER Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain u residue 196 ASN Chi-restraints excluded: chain v residue 27 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 113 ARG Chi-restraints excluded: chain v residue 148 SER Chi-restraints excluded: chain v residue 159 SER Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain w residue 27 ASN Chi-restraints excluded: chain w residue 58 SER Chi-restraints excluded: chain w residue 108 SER Chi-restraints excluded: chain w residue 149 VAL Chi-restraints excluded: chain w residue 155 SER Chi-restraints excluded: chain x residue 25 ILE Chi-restraints excluded: chain x residue 27 ASN Chi-restraints excluded: chain x residue 58 SER Chi-restraints excluded: chain x residue 61 VAL Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 155 SER Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 736 optimal weight: 1.9990 chunk 775 optimal weight: 1.9990 chunk 707 optimal weight: 0.4980 chunk 754 optimal weight: 0.3980 chunk 454 optimal weight: 0.6980 chunk 328 optimal weight: 1.9990 chunk 592 optimal weight: 0.9980 chunk 231 optimal weight: 0.0770 chunk 681 optimal weight: 0.5980 chunk 713 optimal weight: 1.9990 chunk 751 optimal weight: 0.8980 overall best weight: 0.4538 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 171 ASN J 210 GLN G 299 ASN E 331 GLN ** a 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 60 GLN b 88 GLN b 112 GLN b 196 ASN ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 196 ASN ** j 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 60 GLN n 112 GLN p 88 GLN ** q 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 60 GLN t 27 ASN t 60 GLN t 196 ASN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8453 moved from start: 0.3791 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 72024 Z= 0.172 Angle : 0.508 9.098 97224 Z= 0.267 Chirality : 0.044 0.183 11208 Planarity : 0.003 0.036 12456 Dihedral : 3.917 23.478 9600 Min Nonbonded Distance : 2.150 Molprobity Statistics. All-atom Clashscore : 7.91 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.42 % Favored : 94.58 % Rotamer: Outliers : 3.25 % Allowed : 15.90 % Favored : 80.85 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.82 (0.09), residues: 8688 helix: 2.55 (0.09), residues: 3456 sheet: 0.55 (0.11), residues: 2160 loop : -1.94 (0.11), residues: 3072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.009 0.001 TRP M 183 HIS 0.002 0.000 HIS f 43 PHE 0.010 0.001 PHE E 219 TYR 0.014 0.001 TYR U 263 ARG 0.008 0.001 ARG X 306 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1909 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 1647 time to evaluate : 6.771 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: S 228 VAL cc_start: 0.9117 (t) cc_final: 0.8862 (m) REVERT: S 238 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8898 (pp) REVERT: T 206 ILE cc_start: 0.9451 (mt) cc_final: 0.9078 (mt) REVERT: T 238 LEU cc_start: 0.9146 (OUTLIER) cc_final: 0.8826 (pp) REVERT: T 331 GLN cc_start: 0.8089 (mm-40) cc_final: 0.7877 (tt0) REVERT: T 334 GLU cc_start: 0.7462 (tp30) cc_final: 0.7072 (tp30) REVERT: R 238 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8811 (pp) REVERT: R 307 GLU cc_start: 0.7040 (tt0) cc_final: 0.6771 (tt0) REVERT: Q 223 TYR cc_start: 0.8791 (OUTLIER) cc_final: 0.8574 (m-10) REVERT: Q 238 LEU cc_start: 0.9107 (OUTLIER) cc_final: 0.8770 (pp) REVERT: P 176 GLU cc_start: 0.7796 (mm-30) cc_final: 0.7527 (tp30) REVERT: P 223 TYR cc_start: 0.8895 (OUTLIER) cc_final: 0.8448 (m-10) REVERT: P 238 LEU cc_start: 0.9087 (OUTLIER) cc_final: 0.8821 (pp) REVERT: P 251 ASP cc_start: 0.7861 (m-30) cc_final: 0.7623 (m-30) REVERT: O 166 ASN cc_start: 0.8587 (t0) cc_final: 0.8233 (t0) REVERT: O 176 GLU cc_start: 0.7567 (mm-30) cc_final: 0.7176 (tp30) REVERT: O 238 LEU cc_start: 0.9106 (OUTLIER) cc_final: 0.8800 (pp) REVERT: O 334 GLU cc_start: 0.7619 (tp30) cc_final: 0.7197 (tp30) REVERT: N 159 ASP cc_start: 0.6758 (t0) cc_final: 0.6217 (t0) REVERT: N 161 ARG cc_start: 0.8572 (ttp-170) cc_final: 0.8303 (ttp-170) REVERT: N 238 LEU cc_start: 0.9098 (OUTLIER) cc_final: 0.8808 (pp) REVERT: N 334 GLU cc_start: 0.7460 (tp30) cc_final: 0.7114 (tp30) REVERT: M 176 GLU cc_start: 0.7838 (mm-30) cc_final: 0.7596 (tp30) REVERT: M 238 LEU cc_start: 0.9163 (OUTLIER) cc_final: 0.8879 (pp) REVERT: L 176 GLU cc_start: 0.8024 (mm-30) cc_final: 0.7513 (tp30) REVERT: L 233 GLU cc_start: 0.7583 (tp30) cc_final: 0.7259 (tp30) REVERT: L 238 LEU cc_start: 0.9047 (OUTLIER) cc_final: 0.8793 (pp) REVERT: K 176 GLU cc_start: 0.7748 (tp30) cc_final: 0.7367 (tp30) REVERT: K 210 GLN cc_start: 0.7996 (tt0) cc_final: 0.7787 (tt0) REVERT: K 238 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8829 (pp) REVERT: K 241 GLU cc_start: 0.7581 (mp0) cc_final: 0.7151 (mp0) REVERT: K 274 ASP cc_start: 0.7930 (m-30) cc_final: 0.7209 (m-30) REVERT: K 275 HIS cc_start: 0.7664 (m-70) cc_final: 0.7294 (m-70) REVERT: K 323 GLU cc_start: 0.7650 (mt-10) cc_final: 0.7426 (mt-10) REVERT: J 223 TYR cc_start: 0.8934 (OUTLIER) cc_final: 0.8494 (m-10) REVERT: J 238 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8819 (pp) REVERT: J 275 HIS cc_start: 0.7557 (m-70) cc_final: 0.7336 (m-70) REVERT: I 166 ASN cc_start: 0.8687 (t0) cc_final: 0.8453 (t0) REVERT: I 176 GLU cc_start: 0.7758 (mm-30) cc_final: 0.7420 (tp30) REVERT: I 238 LEU cc_start: 0.9105 (OUTLIER) cc_final: 0.8804 (pp) REVERT: I 334 GLU cc_start: 0.7687 (tp30) cc_final: 0.7256 (tp30) REVERT: H 159 ASP cc_start: 0.6630 (t0) cc_final: 0.6153 (t0) REVERT: H 238 LEU cc_start: 0.9153 (OUTLIER) cc_final: 0.8862 (pp) REVERT: G 197 ARG cc_start: 0.8359 (ptt90) cc_final: 0.8070 (ptt90) REVERT: G 238 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8849 (pp) REVERT: G 250 LEU cc_start: 0.9100 (OUTLIER) cc_final: 0.8447 (mt) REVERT: G 299 ASN cc_start: 0.9308 (OUTLIER) cc_final: 0.9090 (t0) REVERT: G 307 GLU cc_start: 0.6577 (tt0) cc_final: 0.6367 (tt0) REVERT: G 328 TYR cc_start: 0.8694 (m-80) cc_final: 0.8411 (m-80) REVERT: F 238 LEU cc_start: 0.9046 (OUTLIER) cc_final: 0.8797 (pp) REVERT: E 215 GLN cc_start: 0.8957 (tt0) cc_final: 0.8372 (tt0) REVERT: E 223 TYR cc_start: 0.8905 (OUTLIER) cc_final: 0.8665 (m-10) REVERT: E 238 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8746 (pp) REVERT: E 274 ASP cc_start: 0.8327 (m-30) cc_final: 0.7953 (m-30) REVERT: E 275 HIS cc_start: 0.7656 (m90) cc_final: 0.7315 (m90) REVERT: D 211 GLN cc_start: 0.8035 (tm-30) cc_final: 0.7662 (tt0) REVERT: D 223 TYR cc_start: 0.8937 (OUTLIER) cc_final: 0.8470 (m-10) REVERT: D 238 LEU cc_start: 0.9021 (OUTLIER) cc_final: 0.8764 (pp) REVERT: D 307 GLU cc_start: 0.6814 (tt0) cc_final: 0.6561 (tt0) REVERT: D 328 TYR cc_start: 0.9039 (m-80) cc_final: 0.8811 (m-80) REVERT: C 166 ASN cc_start: 0.8639 (t0) cc_final: 0.8346 (t0) REVERT: C 238 LEU cc_start: 0.9140 (OUTLIER) cc_final: 0.8839 (pp) REVERT: C 334 GLU cc_start: 0.7643 (tp30) cc_final: 0.7236 (tp30) REVERT: B 159 ASP cc_start: 0.6574 (t0) cc_final: 0.6039 (t0) REVERT: B 238 LEU cc_start: 0.9132 (OUTLIER) cc_final: 0.8833 (pp) REVERT: A 159 ASP cc_start: 0.5785 (t0) cc_final: 0.5537 (t0) REVERT: A 238 LEU cc_start: 0.9165 (OUTLIER) cc_final: 0.8865 (pp) REVERT: A 328 TYR cc_start: 0.8831 (m-80) cc_final: 0.8355 (m-80) REVERT: W 238 LEU cc_start: 0.9079 (OUTLIER) cc_final: 0.8827 (pp) REVERT: V 238 LEU cc_start: 0.9059 (OUTLIER) cc_final: 0.8774 (pp) REVERT: V 274 ASP cc_start: 0.8165 (m-30) cc_final: 0.7783 (m-30) REVERT: V 275 HIS cc_start: 0.7622 (m-70) cc_final: 0.7179 (m-70) REVERT: V 307 GLU cc_start: 0.6715 (tt0) cc_final: 0.6479 (tt0) REVERT: U 176 GLU cc_start: 0.7900 (mm-30) cc_final: 0.7590 (tp30) REVERT: U 223 TYR cc_start: 0.8999 (OUTLIER) cc_final: 0.8636 (m-10) REVERT: U 238 LEU cc_start: 0.9066 (OUTLIER) cc_final: 0.8790 (pp) REVERT: X 166 ASN cc_start: 0.8771 (t0) cc_final: 0.8480 (t0) REVERT: X 238 LEU cc_start: 0.9119 (OUTLIER) cc_final: 0.8814 (pp) REVERT: a 23 GLU cc_start: 0.7822 (OUTLIER) cc_final: 0.7559 (tt0) REVERT: a 194 TYR cc_start: 0.8820 (m-80) cc_final: 0.8547 (m-80) REVERT: b 160 GLU cc_start: 0.7298 (mm-30) cc_final: 0.6989 (mm-30) REVERT: b 176 ASP cc_start: 0.8243 (p0) cc_final: 0.7832 (p0) REVERT: c 89 MET cc_start: 0.8426 (mmm) cc_final: 0.7874 (mmt) REVERT: d 37 ILE cc_start: 0.9429 (OUTLIER) cc_final: 0.9183 (mp) REVERT: d 134 ASP cc_start: 0.6775 (m-30) cc_final: 0.6342 (m-30) REVERT: g 113 ARG cc_start: 0.8759 (ttt180) cc_final: 0.8542 (ttt180) REVERT: g 176 ASP cc_start: 0.8036 (p0) cc_final: 0.7657 (p0) REVERT: g 194 TYR cc_start: 0.8622 (m-80) cc_final: 0.8401 (m-80) REVERT: h 176 ASP cc_start: 0.8202 (p0) cc_final: 0.7849 (p0) REVERT: i 26 SER cc_start: 0.9177 (p) cc_final: 0.8822 (t) REVERT: i 132 SER cc_start: 0.9017 (p) cc_final: 0.8810 (p) REVERT: i 145 MET cc_start: 0.8269 (tpt) cc_final: 0.7990 (tpt) REVERT: i 194 TYR cc_start: 0.8667 (m-80) cc_final: 0.8420 (m-80) REVERT: j 26 SER cc_start: 0.9104 (p) cc_final: 0.8859 (t) REVERT: j 30 GLN cc_start: 0.8703 (mm-40) cc_final: 0.8485 (mm-40) REVERT: j 37 ILE cc_start: 0.9433 (mt) cc_final: 0.9216 (mp) REVERT: j 114 LEU cc_start: 0.9471 (mt) cc_final: 0.9244 (mt) REVERT: j 171 LYS cc_start: 0.9333 (tptm) cc_final: 0.9001 (tmtt) REVERT: k 194 TYR cc_start: 0.8647 (m-80) cc_final: 0.8446 (m-80) REVERT: l 41 GLU cc_start: 0.7183 (OUTLIER) cc_final: 0.6885 (mp0) REVERT: l 103 LYS cc_start: 0.9057 (ttpt) cc_final: 0.8755 (mtmt) REVERT: l 194 TYR cc_start: 0.8477 (m-80) cc_final: 0.8263 (m-80) REVERT: m 60 GLN cc_start: 0.8330 (mt0) cc_final: 0.8044 (mt0) REVERT: m 176 ASP cc_start: 0.8145 (p0) cc_final: 0.7808 (p0) REVERT: m 194 TYR cc_start: 0.8716 (m-80) cc_final: 0.8399 (m-80) REVERT: n 26 SER cc_start: 0.9162 (p) cc_final: 0.8893 (t) REVERT: n 176 ASP cc_start: 0.8254 (p0) cc_final: 0.7891 (p0) REVERT: o 145 MET cc_start: 0.8240 (tpp) cc_final: 0.8005 (tpp) REVERT: p 171 LYS cc_start: 0.9400 (tptm) cc_final: 0.9031 (tmtt) REVERT: r 176 ASP cc_start: 0.8134 (p0) cc_final: 0.7804 (p0) REVERT: s 113 ARG cc_start: 0.8537 (ttt180) cc_final: 0.8181 (ttt180) REVERT: s 171 LYS cc_start: 0.9334 (tptp) cc_final: 0.9031 (tptp) REVERT: s 176 ASP cc_start: 0.8080 (p0) cc_final: 0.7781 (p0) REVERT: s 194 TYR cc_start: 0.8719 (m-80) cc_final: 0.8319 (m-80) REVERT: t 176 ASP cc_start: 0.8248 (p0) cc_final: 0.7851 (p0) REVERT: u 26 SER cc_start: 0.9034 (p) cc_final: 0.8808 (t) REVERT: v 48 ARG cc_start: 0.8014 (mmp80) cc_final: 0.7777 (mmp-170) REVERT: v 113 ARG cc_start: 0.8673 (OUTLIER) cc_final: 0.8467 (ttt90) REVERT: v 194 TYR cc_start: 0.8557 (m-80) cc_final: 0.8299 (m-80) REVERT: w 46 THR cc_start: 0.9059 (p) cc_final: 0.8836 (p) REVERT: w 176 ASP cc_start: 0.8077 (p0) cc_final: 0.7721 (p0) REVERT: w 194 TYR cc_start: 0.8739 (m-80) cc_final: 0.8407 (m-80) REVERT: x 26 SER cc_start: 0.9075 (p) cc_final: 0.8822 (t) REVERT: x 171 LYS cc_start: 0.9375 (tptm) cc_final: 0.8974 (tmtt) outliers start: 262 outliers final: 210 residues processed: 1815 average time/residue: 0.7356 time to fit residues: 2152.6756 Evaluate side-chains 1840 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 246 poor density : 1594 time to evaluate : 8.014 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 153 ILE Chi-restraints excluded: chain S residue 196 CYS Chi-restraints excluded: chain S residue 223 TYR Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 293 LYS Chi-restraints excluded: chain S residue 336 SER Chi-restraints excluded: chain T residue 170 CYS Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 247 ASP Chi-restraints excluded: chain T residue 294 GLU Chi-restraints excluded: chain R residue 196 CYS Chi-restraints excluded: chain R residue 223 TYR Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 250 LEU Chi-restraints excluded: chain R residue 251 ASP Chi-restraints excluded: chain R residue 331 GLN Chi-restraints excluded: chain Q residue 223 TYR Chi-restraints excluded: chain Q residue 238 LEU Chi-restraints excluded: chain Q residue 248 THR Chi-restraints excluded: chain Q residue 296 CYS Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain Q residue 338 LEU Chi-restraints excluded: chain P residue 170 CYS Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 296 CYS Chi-restraints excluded: chain P residue 336 SER Chi-restraints excluded: chain O residue 238 LEU Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 251 ASP Chi-restraints excluded: chain O residue 294 GLU Chi-restraints excluded: chain O residue 296 CYS Chi-restraints excluded: chain O residue 338 LEU Chi-restraints excluded: chain N residue 170 CYS Chi-restraints excluded: chain N residue 223 TYR Chi-restraints excluded: chain N residue 238 LEU Chi-restraints excluded: chain N residue 251 ASP Chi-restraints excluded: chain N residue 296 CYS Chi-restraints excluded: chain N residue 307 GLU Chi-restraints excluded: chain M residue 153 ILE Chi-restraints excluded: chain M residue 170 CYS Chi-restraints excluded: chain M residue 223 TYR Chi-restraints excluded: chain M residue 233 GLU Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 248 THR Chi-restraints excluded: chain M residue 296 CYS Chi-restraints excluded: chain L residue 223 TYR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 294 GLU Chi-restraints excluded: chain L residue 296 CYS Chi-restraints excluded: chain L residue 307 GLU Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 228 VAL Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 273 SER Chi-restraints excluded: chain K residue 296 CYS Chi-restraints excluded: chain K residue 302 THR Chi-restraints excluded: chain J residue 170 CYS Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 296 CYS Chi-restraints excluded: chain J residue 336 SER Chi-restraints excluded: chain I residue 170 CYS Chi-restraints excluded: chain I residue 211 GLN Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 251 ASP Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain H residue 170 CYS Chi-restraints excluded: chain H residue 223 TYR Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 247 ASP Chi-restraints excluded: chain H residue 250 LEU Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain G residue 223 TYR Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 299 ASN Chi-restraints excluded: chain F residue 220 ILE Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 250 LEU Chi-restraints excluded: chain F residue 296 CYS Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 158 ASP Chi-restraints excluded: chain E residue 170 CYS Chi-restraints excluded: chain E residue 223 TYR Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 294 GLU Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain D residue 170 CYS Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 257 LEU Chi-restraints excluded: chain D residue 294 GLU Chi-restraints excluded: chain D residue 296 CYS Chi-restraints excluded: chain C residue 211 GLN Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 251 ASP Chi-restraints excluded: chain C residue 294 GLU Chi-restraints excluded: chain C residue 296 CYS Chi-restraints excluded: chain C residue 338 LEU Chi-restraints excluded: chain B residue 170 CYS Chi-restraints excluded: chain B residue 223 TYR Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain B residue 294 GLU Chi-restraints excluded: chain B residue 296 CYS Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 170 CYS Chi-restraints excluded: chain A residue 223 TYR Chi-restraints excluded: chain A residue 233 GLU Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 247 ASP Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 296 CYS Chi-restraints excluded: chain W residue 223 TYR Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 250 LEU Chi-restraints excluded: chain W residue 296 CYS Chi-restraints excluded: chain W residue 307 GLU Chi-restraints excluded: chain V residue 174 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 273 SER Chi-restraints excluded: chain V residue 296 CYS Chi-restraints excluded: chain V residue 302 THR Chi-restraints excluded: chain V residue 338 LEU Chi-restraints excluded: chain U residue 196 CYS Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 248 THR Chi-restraints excluded: chain U residue 338 LEU Chi-restraints excluded: chain X residue 196 CYS Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain a residue 23 GLU Chi-restraints excluded: chain a residue 27 ASN Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain b residue 148 SER Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain c residue 27 ASN Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 132 SER Chi-restraints excluded: chain c residue 163 VAL Chi-restraints excluded: chain d residue 25 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 58 SER Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 113 ARG Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 155 SER Chi-restraints excluded: chain d residue 183 SER Chi-restraints excluded: chain e residue 58 SER Chi-restraints excluded: chain e residue 116 GLN Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain f residue 27 ASN Chi-restraints excluded: chain f residue 108 SER Chi-restraints excluded: chain f residue 148 SER Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 159 SER Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain g residue 85 ASP Chi-restraints excluded: chain g residue 145 MET Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 155 SER Chi-restraints excluded: chain g residue 163 VAL Chi-restraints excluded: chain g residue 186 LEU Chi-restraints excluded: chain h residue 155 SER Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 186 LEU Chi-restraints excluded: chain i residue 27 ASN Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 148 SER Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 196 ASN Chi-restraints excluded: chain j residue 25 ILE Chi-restraints excluded: chain j residue 58 SER Chi-restraints excluded: chain j residue 61 VAL Chi-restraints excluded: chain j residue 108 SER Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 155 SER Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain k residue 25 ILE Chi-restraints excluded: chain k residue 116 GLN Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 193 VAL Chi-restraints excluded: chain l residue 27 ASN Chi-restraints excluded: chain l residue 41 GLU Chi-restraints excluded: chain l residue 155 SER Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 155 SER Chi-restraints excluded: chain m residue 186 LEU Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 186 LEU Chi-restraints excluded: chain o residue 27 ASN Chi-restraints excluded: chain o residue 132 SER Chi-restraints excluded: chain o residue 163 VAL Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 116 GLN Chi-restraints excluded: chain p residue 155 SER Chi-restraints excluded: chain p residue 186 LEU Chi-restraints excluded: chain q residue 116 GLN Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 193 VAL Chi-restraints excluded: chain r residue 27 ASN Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain s residue 25 ILE Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 155 SER Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 186 LEU Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 186 LEU Chi-restraints excluded: chain t residue 189 LYS Chi-restraints excluded: chain u residue 27 ASN Chi-restraints excluded: chain u residue 148 SER Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain v residue 27 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 113 ARG Chi-restraints excluded: chain v residue 116 GLN Chi-restraints excluded: chain v residue 148 SER Chi-restraints excluded: chain v residue 159 SER Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain w residue 27 ASN Chi-restraints excluded: chain w residue 58 SER Chi-restraints excluded: chain w residue 149 VAL Chi-restraints excluded: chain w residue 155 SER Chi-restraints excluded: chain x residue 25 ILE Chi-restraints excluded: chain x residue 27 ASN Chi-restraints excluded: chain x residue 58 SER Chi-restraints excluded: chain x residue 61 VAL Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 155 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 495 optimal weight: 2.9990 chunk 797 optimal weight: 1.9990 chunk 486 optimal weight: 0.6980 chunk 378 optimal weight: 0.0970 chunk 554 optimal weight: 0.3980 chunk 836 optimal weight: 0.0570 chunk 770 optimal weight: 1.9990 chunk 666 optimal weight: 0.8980 chunk 69 optimal weight: 2.9990 chunk 514 optimal weight: 0.9990 chunk 408 optimal weight: 2.9990 overall best weight: 0.4296 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 ASN D 210 GLN b 60 GLN b 88 GLN e 27 ASN ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 112 GLN ** f 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 112 GLN ** j 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 55 GLN l 172 ASN n 60 GLN n 172 ASN n 196 ASN p 88 GLN ** q 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** t 60 GLN t 112 GLN Total number of N/Q/H flips: 15 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8448 moved from start: 0.3852 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 72024 Z= 0.172 Angle : 0.514 9.236 97224 Z= 0.270 Chirality : 0.044 0.192 11208 Planarity : 0.003 0.038 12456 Dihedral : 3.887 23.288 9600 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.49 % Favored : 94.51 % Rotamer: Outliers : 3.15 % Allowed : 16.13 % Favored : 80.72 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.86 (0.09), residues: 8688 helix: 2.58 (0.09), residues: 3456 sheet: 0.59 (0.11), residues: 2160 loop : -1.92 (0.11), residues: 3072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP M 183 HIS 0.002 0.000 HIS f 43 PHE 0.010 0.001 PHE E 219 TYR 0.017 0.001 TYR D 263 ARG 0.008 0.001 ARG C 306 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 17376 Ramachandran restraints generated. 8688 Oldfield, 0 Emsley, 8688 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1876 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 254 poor density : 1622 time to evaluate : 6.472 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: S 228 VAL cc_start: 0.9105 (t) cc_final: 0.8853 (m) REVERT: S 238 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8883 (pp) REVERT: T 159 ASP cc_start: 0.6076 (t0) cc_final: 0.5444 (t0) REVERT: T 206 ILE cc_start: 0.9440 (mt) cc_final: 0.9068 (mt) REVERT: T 238 LEU cc_start: 0.9130 (OUTLIER) cc_final: 0.8812 (pp) REVERT: T 331 GLN cc_start: 0.8080 (mm-40) cc_final: 0.7872 (tt0) REVERT: T 334 GLU cc_start: 0.7455 (tp30) cc_final: 0.7081 (tp30) REVERT: R 238 LEU cc_start: 0.9061 (OUTLIER) cc_final: 0.8807 (pp) REVERT: R 307 GLU cc_start: 0.6684 (tt0) cc_final: 0.6477 (tt0) REVERT: Q 223 TYR cc_start: 0.8799 (OUTLIER) cc_final: 0.8594 (m-10) REVERT: Q 238 LEU cc_start: 0.9110 (OUTLIER) cc_final: 0.8797 (pp) REVERT: P 176 GLU cc_start: 0.7790 (mm-30) cc_final: 0.7533 (tp30) REVERT: P 223 TYR cc_start: 0.8895 (OUTLIER) cc_final: 0.8450 (m-10) REVERT: P 238 LEU cc_start: 0.9078 (OUTLIER) cc_final: 0.8815 (pp) REVERT: O 166 ASN cc_start: 0.8614 (t0) cc_final: 0.8279 (t0) REVERT: O 176 GLU cc_start: 0.7558 (mm-30) cc_final: 0.7166 (tp30) REVERT: O 238 LEU cc_start: 0.9152 (OUTLIER) cc_final: 0.8835 (pp) REVERT: O 334 GLU cc_start: 0.7610 (tp30) cc_final: 0.7204 (tp30) REVERT: N 159 ASP cc_start: 0.6711 (t0) cc_final: 0.6184 (t0) REVERT: N 161 ARG cc_start: 0.8531 (ttp-170) cc_final: 0.8251 (ttp-170) REVERT: N 238 LEU cc_start: 0.9086 (OUTLIER) cc_final: 0.8815 (pp) REVERT: N 334 GLU cc_start: 0.7459 (tp30) cc_final: 0.7149 (tp30) REVERT: M 176 GLU cc_start: 0.7836 (mm-30) cc_final: 0.7592 (tp30) REVERT: M 238 LEU cc_start: 0.9156 (OUTLIER) cc_final: 0.8873 (pp) REVERT: L 238 LEU cc_start: 0.9029 (OUTLIER) cc_final: 0.8773 (pp) REVERT: K 166 ASN cc_start: 0.8771 (t0) cc_final: 0.8266 (t0) REVERT: K 176 GLU cc_start: 0.7769 (tp30) cc_final: 0.7317 (tp30) REVERT: K 238 LEU cc_start: 0.9094 (OUTLIER) cc_final: 0.8787 (pp) REVERT: K 241 GLU cc_start: 0.7542 (mp0) cc_final: 0.7028 (mp0) REVERT: K 274 ASP cc_start: 0.8131 (m-30) cc_final: 0.7324 (m-30) REVERT: K 275 HIS cc_start: 0.7678 (m-70) cc_final: 0.7309 (m-70) REVERT: K 323 GLU cc_start: 0.7667 (mt-10) cc_final: 0.7400 (mt-10) REVERT: J 223 TYR cc_start: 0.8928 (OUTLIER) cc_final: 0.8533 (m-10) REVERT: J 238 LEU cc_start: 0.9065 (OUTLIER) cc_final: 0.8793 (pp) REVERT: J 275 HIS cc_start: 0.7559 (m-70) cc_final: 0.7355 (m-70) REVERT: I 166 ASN cc_start: 0.8677 (t0) cc_final: 0.8299 (t0) REVERT: I 176 GLU cc_start: 0.7734 (mm-30) cc_final: 0.7427 (tp30) REVERT: I 238 LEU cc_start: 0.9053 (OUTLIER) cc_final: 0.8757 (pp) REVERT: I 334 GLU cc_start: 0.7674 (tp30) cc_final: 0.7258 (tp30) REVERT: H 159 ASP cc_start: 0.6597 (t0) cc_final: 0.6146 (t0) REVERT: H 238 LEU cc_start: 0.9139 (OUTLIER) cc_final: 0.8863 (pp) REVERT: G 197 ARG cc_start: 0.8375 (ptt90) cc_final: 0.8100 (ptt90) REVERT: G 238 LEU cc_start: 0.9142 (OUTLIER) cc_final: 0.8877 (pp) REVERT: G 250 LEU cc_start: 0.9097 (OUTLIER) cc_final: 0.8436 (mt) REVERT: G 299 ASN cc_start: 0.9308 (OUTLIER) cc_final: 0.9075 (t0) REVERT: F 238 LEU cc_start: 0.9027 (OUTLIER) cc_final: 0.8775 (pp) REVERT: E 215 GLN cc_start: 0.8949 (tt0) cc_final: 0.8342 (tt0) REVERT: E 223 TYR cc_start: 0.8927 (OUTLIER) cc_final: 0.8700 (m-10) REVERT: E 233 GLU cc_start: 0.7301 (tp30) cc_final: 0.7056 (tp30) REVERT: E 238 LEU cc_start: 0.9058 (OUTLIER) cc_final: 0.8734 (pp) REVERT: E 274 ASP cc_start: 0.8316 (m-30) cc_final: 0.8008 (m-30) REVERT: E 275 HIS cc_start: 0.7569 (m90) cc_final: 0.7276 (m90) REVERT: D 211 GLN cc_start: 0.8043 (tm-30) cc_final: 0.7663 (tt0) REVERT: D 223 TYR cc_start: 0.9015 (OUTLIER) cc_final: 0.8538 (m-10) REVERT: D 238 LEU cc_start: 0.9005 (OUTLIER) cc_final: 0.8747 (pp) REVERT: D 307 GLU cc_start: 0.6828 (tt0) cc_final: 0.6561 (tt0) REVERT: D 328 TYR cc_start: 0.9029 (m-80) cc_final: 0.8805 (m-80) REVERT: C 166 ASN cc_start: 0.8663 (t0) cc_final: 0.8368 (t0) REVERT: C 238 LEU cc_start: 0.9104 (OUTLIER) cc_final: 0.8797 (pp) REVERT: C 334 GLU cc_start: 0.7650 (tp30) cc_final: 0.7234 (tp30) REVERT: B 159 ASP cc_start: 0.6769 (t0) cc_final: 0.6292 (t0) REVERT: B 238 LEU cc_start: 0.9116 (OUTLIER) cc_final: 0.8818 (pp) REVERT: B 246 LYS cc_start: 0.7979 (mmmt) cc_final: 0.7588 (mmmt) REVERT: A 159 ASP cc_start: 0.5618 (t0) cc_final: 0.5365 (t0) REVERT: A 238 LEU cc_start: 0.9167 (OUTLIER) cc_final: 0.8903 (pp) REVERT: A 293 LYS cc_start: 0.8639 (OUTLIER) cc_final: 0.8219 (ttpp) REVERT: W 238 LEU cc_start: 0.9070 (OUTLIER) cc_final: 0.8836 (pp) REVERT: V 166 ASN cc_start: 0.8759 (t0) cc_final: 0.8205 (t0) REVERT: V 176 GLU cc_start: 0.7681 (tp30) cc_final: 0.7248 (tp30) REVERT: V 238 LEU cc_start: 0.9048 (OUTLIER) cc_final: 0.8762 (pp) REVERT: V 274 ASP cc_start: 0.8154 (m-30) cc_final: 0.7798 (m-30) REVERT: V 275 HIS cc_start: 0.7603 (m-70) cc_final: 0.7151 (m-70) REVERT: U 176 GLU cc_start: 0.7895 (mm-30) cc_final: 0.7571 (tp30) REVERT: U 223 TYR cc_start: 0.8994 (OUTLIER) cc_final: 0.8598 (m-10) REVERT: U 238 LEU cc_start: 0.9045 (OUTLIER) cc_final: 0.8775 (pp) REVERT: X 166 ASN cc_start: 0.8772 (t0) cc_final: 0.8473 (t0) REVERT: X 238 LEU cc_start: 0.9089 (OUTLIER) cc_final: 0.8774 (pp) REVERT: a 23 GLU cc_start: 0.7829 (OUTLIER) cc_final: 0.7575 (tt0) REVERT: a 194 TYR cc_start: 0.8815 (m-80) cc_final: 0.8543 (m-80) REVERT: b 160 GLU cc_start: 0.7400 (mm-30) cc_final: 0.7068 (mm-30) REVERT: b 176 ASP cc_start: 0.8234 (p0) cc_final: 0.7844 (p0) REVERT: c 89 MET cc_start: 0.8414 (mmm) cc_final: 0.7868 (mmt) REVERT: d 37 ILE cc_start: 0.9424 (OUTLIER) cc_final: 0.9185 (mp) REVERT: d 134 ASP cc_start: 0.6763 (m-30) cc_final: 0.6331 (m-30) REVERT: g 113 ARG cc_start: 0.8757 (ttt180) cc_final: 0.8541 (ttt180) REVERT: g 176 ASP cc_start: 0.8013 (p0) cc_final: 0.7630 (p0) REVERT: h 176 ASP cc_start: 0.8196 (p0) cc_final: 0.7820 (p0) REVERT: i 26 SER cc_start: 0.9193 (p) cc_final: 0.8842 (t) REVERT: i 145 MET cc_start: 0.8270 (tpt) cc_final: 0.7978 (tpt) REVERT: i 194 TYR cc_start: 0.8659 (m-80) cc_final: 0.8434 (m-80) REVERT: j 26 SER cc_start: 0.9105 (p) cc_final: 0.8859 (t) REVERT: j 30 GLN cc_start: 0.8690 (mm-40) cc_final: 0.8477 (mm-40) REVERT: j 37 ILE cc_start: 0.9427 (mt) cc_final: 0.9212 (mp) REVERT: j 171 LYS cc_start: 0.9328 (tptm) cc_final: 0.9000 (tmtt) REVERT: k 194 TYR cc_start: 0.8660 (m-80) cc_final: 0.8451 (m-80) REVERT: l 41 GLU cc_start: 0.7095 (OUTLIER) cc_final: 0.6719 (mp0) REVERT: l 44 ASN cc_start: 0.9412 (t0) cc_final: 0.9130 (t0) REVERT: l 103 LYS cc_start: 0.9052 (ttpt) cc_final: 0.8755 (mtmt) REVERT: l 194 TYR cc_start: 0.8494 (m-80) cc_final: 0.8235 (m-80) REVERT: m 60 GLN cc_start: 0.8315 (mt0) cc_final: 0.8030 (mt0) REVERT: m 176 ASP cc_start: 0.8152 (p0) cc_final: 0.7799 (p0) REVERT: n 176 ASP cc_start: 0.8259 (p0) cc_final: 0.7750 (p0) REVERT: p 171 LYS cc_start: 0.9387 (tptm) cc_final: 0.9038 (tmtt) REVERT: r 176 ASP cc_start: 0.8129 (p0) cc_final: 0.7810 (p0) REVERT: s 171 LYS cc_start: 0.9327 (tptp) cc_final: 0.9027 (tptp) REVERT: s 176 ASP cc_start: 0.8091 (p0) cc_final: 0.7809 (p0) REVERT: s 194 TYR cc_start: 0.8703 (m-80) cc_final: 0.8356 (m-80) REVERT: t 160 GLU cc_start: 0.7351 (mm-30) cc_final: 0.6999 (mm-30) REVERT: t 176 ASP cc_start: 0.8242 (p0) cc_final: 0.7847 (p0) REVERT: v 48 ARG cc_start: 0.7995 (mmp80) cc_final: 0.7783 (mmp-170) REVERT: v 194 TYR cc_start: 0.8569 (m-80) cc_final: 0.8368 (m-80) REVERT: w 46 THR cc_start: 0.9067 (p) cc_final: 0.8842 (p) REVERT: w 176 ASP cc_start: 0.8094 (p0) cc_final: 0.7749 (p0) REVERT: w 194 TYR cc_start: 0.8640 (m-80) cc_final: 0.8314 (m-80) REVERT: x 26 SER cc_start: 0.9080 (p) cc_final: 0.8832 (t) REVERT: x 171 LYS cc_start: 0.9384 (tptm) cc_final: 0.9000 (tmtt) outliers start: 254 outliers final: 201 residues processed: 1787 average time/residue: 0.7443 time to fit residues: 2144.5632 Evaluate side-chains 1832 residues out of total 8064 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 237 poor density : 1595 time to evaluate : 6.351 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain S residue 153 ILE Chi-restraints excluded: chain S residue 196 CYS Chi-restraints excluded: chain S residue 223 TYR Chi-restraints excluded: chain S residue 238 LEU Chi-restraints excluded: chain S residue 248 THR Chi-restraints excluded: chain S residue 293 LYS Chi-restraints excluded: chain S residue 336 SER Chi-restraints excluded: chain T residue 170 CYS Chi-restraints excluded: chain T residue 223 TYR Chi-restraints excluded: chain T residue 238 LEU Chi-restraints excluded: chain T residue 247 ASP Chi-restraints excluded: chain T residue 307 GLU Chi-restraints excluded: chain R residue 196 CYS Chi-restraints excluded: chain R residue 223 TYR Chi-restraints excluded: chain R residue 238 LEU Chi-restraints excluded: chain R residue 250 LEU Chi-restraints excluded: chain R residue 251 ASP Chi-restraints excluded: chain R residue 331 GLN Chi-restraints excluded: chain Q residue 174 LEU Chi-restraints excluded: chain Q residue 223 TYR Chi-restraints excluded: chain Q residue 238 LEU Chi-restraints excluded: chain Q residue 248 THR Chi-restraints excluded: chain Q residue 296 CYS Chi-restraints excluded: chain Q residue 302 THR Chi-restraints excluded: chain Q residue 338 LEU Chi-restraints excluded: chain P residue 170 CYS Chi-restraints excluded: chain P residue 223 TYR Chi-restraints excluded: chain P residue 238 LEU Chi-restraints excluded: chain P residue 296 CYS Chi-restraints excluded: chain P residue 336 SER Chi-restraints excluded: chain O residue 238 LEU Chi-restraints excluded: chain O residue 250 LEU Chi-restraints excluded: chain O residue 251 ASP Chi-restraints excluded: chain O residue 294 GLU Chi-restraints excluded: chain O residue 296 CYS Chi-restraints excluded: chain O residue 338 LEU Chi-restraints excluded: chain N residue 170 CYS Chi-restraints excluded: chain N residue 223 TYR Chi-restraints excluded: chain N residue 238 LEU Chi-restraints excluded: chain N residue 251 ASP Chi-restraints excluded: chain N residue 296 CYS Chi-restraints excluded: chain N residue 307 GLU Chi-restraints excluded: chain M residue 153 ILE Chi-restraints excluded: chain M residue 170 CYS Chi-restraints excluded: chain M residue 223 TYR Chi-restraints excluded: chain M residue 238 LEU Chi-restraints excluded: chain M residue 248 THR Chi-restraints excluded: chain M residue 296 CYS Chi-restraints excluded: chain L residue 223 TYR Chi-restraints excluded: chain L residue 238 LEU Chi-restraints excluded: chain L residue 296 CYS Chi-restraints excluded: chain K residue 153 ILE Chi-restraints excluded: chain K residue 174 LEU Chi-restraints excluded: chain K residue 238 LEU Chi-restraints excluded: chain K residue 296 CYS Chi-restraints excluded: chain J residue 170 CYS Chi-restraints excluded: chain J residue 223 TYR Chi-restraints excluded: chain J residue 238 LEU Chi-restraints excluded: chain J residue 250 LEU Chi-restraints excluded: chain J residue 296 CYS Chi-restraints excluded: chain J residue 336 SER Chi-restraints excluded: chain I residue 170 CYS Chi-restraints excluded: chain I residue 211 GLN Chi-restraints excluded: chain I residue 223 TYR Chi-restraints excluded: chain I residue 238 LEU Chi-restraints excluded: chain I residue 294 GLU Chi-restraints excluded: chain I residue 338 LEU Chi-restraints excluded: chain H residue 170 CYS Chi-restraints excluded: chain H residue 223 TYR Chi-restraints excluded: chain H residue 238 LEU Chi-restraints excluded: chain H residue 247 ASP Chi-restraints excluded: chain H residue 250 LEU Chi-restraints excluded: chain H residue 336 SER Chi-restraints excluded: chain G residue 223 TYR Chi-restraints excluded: chain G residue 238 LEU Chi-restraints excluded: chain G residue 248 THR Chi-restraints excluded: chain G residue 250 LEU Chi-restraints excluded: chain G residue 299 ASN Chi-restraints excluded: chain F residue 220 ILE Chi-restraints excluded: chain F residue 223 TYR Chi-restraints excluded: chain F residue 238 LEU Chi-restraints excluded: chain F residue 250 LEU Chi-restraints excluded: chain F residue 296 CYS Chi-restraints excluded: chain E residue 153 ILE Chi-restraints excluded: chain E residue 158 ASP Chi-restraints excluded: chain E residue 170 CYS Chi-restraints excluded: chain E residue 223 TYR Chi-restraints excluded: chain E residue 238 LEU Chi-restraints excluded: chain E residue 248 THR Chi-restraints excluded: chain E residue 294 GLU Chi-restraints excluded: chain E residue 302 THR Chi-restraints excluded: chain E residue 338 LEU Chi-restraints excluded: chain D residue 170 CYS Chi-restraints excluded: chain D residue 174 LEU Chi-restraints excluded: chain D residue 223 TYR Chi-restraints excluded: chain D residue 228 VAL Chi-restraints excluded: chain D residue 238 LEU Chi-restraints excluded: chain D residue 257 LEU Chi-restraints excluded: chain D residue 294 GLU Chi-restraints excluded: chain D residue 296 CYS Chi-restraints excluded: chain C residue 211 GLN Chi-restraints excluded: chain C residue 238 LEU Chi-restraints excluded: chain C residue 296 CYS Chi-restraints excluded: chain B residue 170 CYS Chi-restraints excluded: chain B residue 223 TYR Chi-restraints excluded: chain B residue 238 LEU Chi-restraints excluded: chain B residue 294 GLU Chi-restraints excluded: chain B residue 296 CYS Chi-restraints excluded: chain A residue 153 ILE Chi-restraints excluded: chain A residue 223 TYR Chi-restraints excluded: chain A residue 233 GLU Chi-restraints excluded: chain A residue 238 LEU Chi-restraints excluded: chain A residue 248 THR Chi-restraints excluded: chain A residue 293 LYS Chi-restraints excluded: chain A residue 296 CYS Chi-restraints excluded: chain A residue 307 GLU Chi-restraints excluded: chain W residue 223 TYR Chi-restraints excluded: chain W residue 238 LEU Chi-restraints excluded: chain W residue 250 LEU Chi-restraints excluded: chain W residue 296 CYS Chi-restraints excluded: chain V residue 174 LEU Chi-restraints excluded: chain V residue 238 LEU Chi-restraints excluded: chain V residue 273 SER Chi-restraints excluded: chain V residue 296 CYS Chi-restraints excluded: chain V residue 302 THR Chi-restraints excluded: chain U residue 196 CYS Chi-restraints excluded: chain U residue 223 TYR Chi-restraints excluded: chain U residue 238 LEU Chi-restraints excluded: chain U residue 248 THR Chi-restraints excluded: chain X residue 196 CYS Chi-restraints excluded: chain X residue 238 LEU Chi-restraints excluded: chain a residue 23 GLU Chi-restraints excluded: chain a residue 27 ASN Chi-restraints excluded: chain a residue 58 SER Chi-restraints excluded: chain a residue 163 VAL Chi-restraints excluded: chain b residue 148 SER Chi-restraints excluded: chain b residue 163 VAL Chi-restraints excluded: chain b residue 186 LEU Chi-restraints excluded: chain c residue 27 ASN Chi-restraints excluded: chain c residue 58 SER Chi-restraints excluded: chain c residue 132 SER Chi-restraints excluded: chain c residue 163 VAL Chi-restraints excluded: chain d residue 25 ILE Chi-restraints excluded: chain d residue 37 ILE Chi-restraints excluded: chain d residue 58 SER Chi-restraints excluded: chain d residue 61 VAL Chi-restraints excluded: chain d residue 108 SER Chi-restraints excluded: chain d residue 113 ARG Chi-restraints excluded: chain d residue 148 SER Chi-restraints excluded: chain d residue 155 SER Chi-restraints excluded: chain d residue 183 SER Chi-restraints excluded: chain e residue 58 SER Chi-restraints excluded: chain e residue 116 GLN Chi-restraints excluded: chain e residue 149 VAL Chi-restraints excluded: chain e residue 163 VAL Chi-restraints excluded: chain f residue 27 ASN Chi-restraints excluded: chain f residue 108 SER Chi-restraints excluded: chain f residue 148 SER Chi-restraints excluded: chain f residue 149 VAL Chi-restraints excluded: chain f residue 159 SER Chi-restraints excluded: chain f residue 163 VAL Chi-restraints excluded: chain g residue 85 ASP Chi-restraints excluded: chain g residue 145 MET Chi-restraints excluded: chain g residue 149 VAL Chi-restraints excluded: chain g residue 155 SER Chi-restraints excluded: chain g residue 163 VAL Chi-restraints excluded: chain g residue 186 LEU Chi-restraints excluded: chain g residue 195 THR Chi-restraints excluded: chain h residue 155 SER Chi-restraints excluded: chain h residue 163 VAL Chi-restraints excluded: chain h residue 186 LEU Chi-restraints excluded: chain i residue 27 ASN Chi-restraints excluded: chain i residue 58 SER Chi-restraints excluded: chain i residue 148 SER Chi-restraints excluded: chain i residue 163 VAL Chi-restraints excluded: chain i residue 196 ASN Chi-restraints excluded: chain j residue 58 SER Chi-restraints excluded: chain j residue 61 VAL Chi-restraints excluded: chain j residue 108 SER Chi-restraints excluded: chain j residue 148 SER Chi-restraints excluded: chain j residue 155 SER Chi-restraints excluded: chain j residue 163 VAL Chi-restraints excluded: chain k residue 25 ILE Chi-restraints excluded: chain k residue 116 GLN Chi-restraints excluded: chain k residue 163 VAL Chi-restraints excluded: chain k residue 193 VAL Chi-restraints excluded: chain l residue 27 ASN Chi-restraints excluded: chain l residue 41 GLU Chi-restraints excluded: chain l residue 163 VAL Chi-restraints excluded: chain m residue 23 GLU Chi-restraints excluded: chain m residue 155 SER Chi-restraints excluded: chain m residue 186 LEU Chi-restraints excluded: chain n residue 163 VAL Chi-restraints excluded: chain n residue 186 LEU Chi-restraints excluded: chain o residue 27 ASN Chi-restraints excluded: chain o residue 132 SER Chi-restraints excluded: chain o residue 163 VAL Chi-restraints excluded: chain o residue 186 LEU Chi-restraints excluded: chain p residue 92 THR Chi-restraints excluded: chain p residue 116 GLN Chi-restraints excluded: chain p residue 155 SER Chi-restraints excluded: chain p residue 186 LEU Chi-restraints excluded: chain q residue 116 GLN Chi-restraints excluded: chain q residue 163 VAL Chi-restraints excluded: chain q residue 193 VAL Chi-restraints excluded: chain r residue 27 ASN Chi-restraints excluded: chain r residue 46 THR Chi-restraints excluded: chain r residue 163 VAL Chi-restraints excluded: chain s residue 58 SER Chi-restraints excluded: chain s residue 108 SER Chi-restraints excluded: chain s residue 119 VAL Chi-restraints excluded: chain s residue 155 SER Chi-restraints excluded: chain s residue 163 VAL Chi-restraints excluded: chain s residue 186 LEU Chi-restraints excluded: chain t residue 163 VAL Chi-restraints excluded: chain t residue 186 LEU Chi-restraints excluded: chain t residue 189 LYS Chi-restraints excluded: chain u residue 27 ASN Chi-restraints excluded: chain u residue 58 SER Chi-restraints excluded: chain u residue 73 MET Chi-restraints excluded: chain u residue 148 SER Chi-restraints excluded: chain u residue 163 VAL Chi-restraints excluded: chain v residue 27 ASN Chi-restraints excluded: chain v residue 58 SER Chi-restraints excluded: chain v residue 148 SER Chi-restraints excluded: chain v residue 159 SER Chi-restraints excluded: chain v residue 163 VAL Chi-restraints excluded: chain w residue 27 ASN Chi-restraints excluded: chain w residue 108 SER Chi-restraints excluded: chain w residue 149 VAL Chi-restraints excluded: chain w residue 155 SER Chi-restraints excluded: chain x residue 25 ILE Chi-restraints excluded: chain x residue 27 ASN Chi-restraints excluded: chain x residue 58 SER Chi-restraints excluded: chain x residue 61 VAL Chi-restraints excluded: chain x residue 148 SER Chi-restraints excluded: chain x residue 155 SER Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 840 random chunks: chunk 529 optimal weight: 2.9990 chunk 709 optimal weight: 0.0970 chunk 204 optimal weight: 0.9990 chunk 614 optimal weight: 2.9990 chunk 98 optimal weight: 0.9990 chunk 185 optimal weight: 0.9980 chunk 667 optimal weight: 0.9990 chunk 279 optimal weight: 3.9990 chunk 685 optimal weight: 0.0980 chunk 84 optimal weight: 0.7980 chunk 122 optimal weight: 2.9990 overall best weight: 0.5980 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** R 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 331 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 331 GLN ** K 210 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 299 ASN D 210 GLN ** a 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 60 GLN b 88 GLN b 112 GLN b 196 ASN ** e 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 60 GLN h 88 GLN ** j 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 60 GLN n 88 GLN n 112 GLN ** n 172 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** p 88 GLN q 27 ASN ** q 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** r 60 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** s 112 GLN t 60 GLN Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3286 r_free = 0.3286 target = 0.114671 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 44)----------------| | r_work = 0.2958 r_free = 0.2958 target = 0.092271 restraints weight = 103532.199| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 40)----------------| | r_work = 0.3015 r_free = 0.3015 target = 0.096028 restraints weight = 58936.214| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3052 r_free = 0.3052 target = 0.098553 restraints weight = 40638.436| |-----------------------------------------------------------------------------| r_work (final): 0.3040 ------------------------------------------------------------------------------- Occupancy refinement ******************** r_start: 0.3040 |-occupancy refinement: start-------------------------------------------------| | r_work = 0.3040 r_free = 0.3040 target_work(ls_wunit_k1) = 0.097 | | occupancies: max = 1.00 min = 0.01 number of occupancies < 0.1: 1248 | |-----------------------------------------------------------------------------| |-occupancy refinement: end---------------------------------------------------| | r_work = 0.2981 r_free = 0.2981 target_work(ls_wunit_k1) = 0.093 | | occupancies: max = 1.00 min = 0.00 number of occupancies < 0.1: 120 | |-----------------------------------------------------------------------------| r_final: 0.2981 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8434 moved from start: 0.3877 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.052 72024 Z= 0.204 Angle : 0.527 9.198 97224 Z= 0.277 Chirality : 0.044 0.187 11208 Planarity : 0.003 0.030 12456 Dihedral : 3.920 23.658 9600 Min Nonbonded Distance : 2.152 Molprobity Statistics. All-atom Clashscore : 7.94 Ramachandran Plot: Outliers : 0.00 % Allowed : 5.51 % Favored : 94.49 % Rotamer: Outliers : 3.10 % Allowed : 16.31 % Favored : 80.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.84 (0.09), residues: 8688 helix: 2.55 (0.09), residues: 3456 sheet: 0.57 (0.11), residues: 2160 loop : -1.90 (0.11), residues: 3072 Max deviation from planes: Type MaxDev MeanDev LineInFile TRP 0.008 0.001 TRP V 183 HIS 0.002 0.000 HIS f 43 PHE 0.009 0.001 PHE E 219 TYR 0.017 0.001 TYR U 263 ARG 0.008 0.001 ARG M 319 Origin is already at (0, 0, 0), no shifts will be applied =============================================================================== Job complete usr+sys time: 28352.87 seconds wall clock time: 491 minutes 55.48 seconds (29515.48 seconds total)