Starting phenix.real_space_refine on Wed Feb 21 07:45:32 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wjt_8847/02_2024/5wjt_8847_neut.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wjt_8847/02_2024/5wjt_8847.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=3.8 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wjt_8847/02_2024/5wjt_8847.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wjt_8847/02_2024/5wjt_8847.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wjt_8847/02_2024/5wjt_8847_neut.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/5wjt_8847/02_2024/5wjt_8847_neut.pdb" } resolution = 3.8 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 ------------------------------------------------------------------------------- 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= 0.003 sd= 0.017 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 328 5.16 5 C 56211 2.51 5 N 16974 2.21 5 O 19434 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A ARG 15": "NH1" <-> "NH2" Residue "A ARG 35": "NH1" <-> "NH2" Residue "A ARG 53": "NH1" <-> "NH2" Residue "A ARG 129": "NH1" <-> "NH2" Residue "A ARG 264": "NH1" <-> "NH2" Residue "B ARG 15": "NH1" <-> "NH2" Residue "B ARG 35": "NH1" <-> "NH2" Residue "B ARG 53": "NH1" <-> "NH2" Residue "B ARG 129": "NH1" <-> "NH2" Residue "B ARG 264": "NH1" <-> "NH2" Residue "C ARG 15": "NH1" <-> "NH2" Residue "C ARG 35": "NH1" <-> "NH2" Residue "C ARG 53": "NH1" <-> "NH2" Residue "C ARG 129": "NH1" <-> "NH2" Residue "C ARG 264": "NH1" <-> "NH2" Residue "D ARG 15": "NH1" <-> "NH2" Residue "D ARG 35": "NH1" <-> "NH2" Residue "D ARG 53": "NH1" <-> "NH2" Residue "D ARG 129": "NH1" <-> "NH2" Residue "D ARG 264": "NH1" <-> "NH2" Residue "E ARG 15": "NH1" <-> "NH2" Residue "E ARG 35": "NH1" <-> "NH2" Residue "E ARG 53": "NH1" <-> "NH2" Residue "E ARG 129": "NH1" <-> "NH2" Residue "E ARG 264": "NH1" <-> "NH2" Residue "F ARG 15": "NH1" <-> "NH2" Residue "F ARG 35": "NH1" <-> "NH2" Residue "F ARG 53": "NH1" <-> "NH2" Residue "F ARG 129": "NH1" <-> "NH2" Residue "F ARG 264": "NH1" <-> "NH2" Residue "G ARG 15": "NH1" <-> "NH2" Residue "G ARG 35": "NH1" <-> "NH2" Residue "G ARG 53": "NH1" <-> "NH2" Residue "G ARG 129": "NH1" <-> "NH2" Residue "G ARG 264": "NH1" <-> "NH2" Residue "H ARG 15": "NH1" <-> "NH2" Residue "H ARG 35": "NH1" <-> "NH2" Residue "H ARG 53": "NH1" <-> "NH2" Residue "H ARG 129": "NH1" <-> "NH2" Residue "H ARG 264": "NH1" <-> "NH2" Residue "I ARG 15": "NH1" <-> "NH2" Residue "I ARG 35": "NH1" <-> "NH2" Residue "I ARG 53": "NH1" <-> "NH2" Residue "I ARG 129": "NH1" <-> "NH2" Residue "I ARG 264": "NH1" <-> "NH2" Residue "J ARG 15": "NH1" <-> "NH2" Residue "J ARG 35": "NH1" <-> "NH2" Residue "J ARG 53": "NH1" <-> "NH2" Residue "J ARG 129": "NH1" <-> "NH2" Residue "J ARG 264": "NH1" <-> "NH2" Residue "K ARG 15": "NH1" <-> "NH2" Residue "K ARG 35": "NH1" <-> "NH2" Residue "K ARG 53": "NH1" <-> "NH2" Residue "K ARG 129": "NH1" <-> "NH2" Residue "K ARG 264": "NH1" <-> "NH2" Residue "L ARG 15": "NH1" <-> "NH2" Residue "L ARG 35": "NH1" <-> "NH2" Residue "L ARG 53": "NH1" <-> "NH2" Residue "L ARG 129": "NH1" <-> "NH2" Residue "L ARG 264": "NH1" <-> "NH2" Residue "M ARG 15": "NH1" <-> "NH2" Residue "M ARG 35": "NH1" <-> "NH2" Residue "M ARG 53": "NH1" <-> "NH2" Residue "M ARG 129": "NH1" <-> "NH2" Residue "M ARG 264": "NH1" <-> "NH2" Residue "N ARG 15": "NH1" <-> "NH2" Residue "N ARG 35": "NH1" <-> "NH2" Residue "N ARG 53": "NH1" <-> "NH2" Residue "N ARG 129": "NH1" <-> "NH2" Residue "N ARG 264": "NH1" <-> "NH2" Residue "O ARG 15": "NH1" <-> "NH2" Residue "O ARG 35": "NH1" <-> "NH2" Residue "O ARG 53": "NH1" <-> "NH2" Residue "O ARG 129": "NH1" <-> "NH2" Residue "O ARG 264": "NH1" <-> "NH2" Residue "P ARG 15": "NH1" <-> "NH2" Residue "P ARG 35": "NH1" <-> "NH2" Residue "P ARG 53": "NH1" <-> "NH2" Residue "P ARG 129": "NH1" <-> "NH2" Residue "P ARG 264": "NH1" <-> "NH2" Residue "Q ARG 15": "NH1" <-> "NH2" Residue "Q ARG 35": "NH1" <-> "NH2" Residue "Q ARG 53": "NH1" <-> "NH2" Residue "Q ARG 129": "NH1" <-> "NH2" Residue "Q ARG 264": "NH1" <-> "NH2" Residue "R ARG 15": "NH1" <-> "NH2" Residue "R ARG 35": "NH1" <-> "NH2" Residue "R ARG 53": "NH1" <-> "NH2" Residue "R ARG 129": "NH1" <-> "NH2" Residue "R ARG 264": "NH1" <-> "NH2" Residue "S ARG 15": "NH1" <-> "NH2" Residue "S ARG 35": "NH1" <-> "NH2" Residue "S ARG 53": "NH1" <-> "NH2" Residue "S ARG 129": "NH1" <-> "NH2" Residue "S ARG 264": "NH1" <-> "NH2" Residue "T ARG 15": "NH1" <-> "NH2" Residue "T ARG 35": "NH1" <-> "NH2" Residue "T ARG 53": "NH1" <-> "NH2" Residue "T ARG 129": "NH1" <-> "NH2" Residue "T ARG 264": "NH1" <-> "NH2" Residue "U ARG 15": "NH1" <-> "NH2" Residue "U ARG 35": "NH1" <-> "NH2" Residue "U ARG 53": "NH1" <-> "NH2" Residue "U ARG 129": "NH1" <-> "NH2" Residue "U ARG 264": "NH1" <-> "NH2" Residue "V ARG 15": "NH1" <-> "NH2" Residue "V ARG 35": "NH1" <-> "NH2" Residue "V ARG 53": "NH1" <-> "NH2" Residue "V ARG 129": "NH1" <-> "NH2" Residue "V ARG 264": "NH1" <-> "NH2" Residue "W ARG 15": "NH1" <-> "NH2" Residue "W ARG 35": "NH1" <-> "NH2" Residue "W ARG 53": "NH1" <-> "NH2" Residue "W ARG 129": "NH1" <-> "NH2" Residue "W ARG 264": "NH1" <-> "NH2" Residue "X ARG 15": "NH1" <-> "NH2" Residue "X ARG 35": "NH1" <-> "NH2" Residue "X ARG 53": "NH1" <-> "NH2" Residue "X ARG 129": "NH1" <-> "NH2" Residue "X ARG 264": "NH1" <-> "NH2" Residue "Y ARG 15": "NH1" <-> "NH2" Residue "Y ARG 35": "NH1" <-> "NH2" Residue "Y ARG 53": "NH1" <-> "NH2" Residue "Y ARG 129": "NH1" <-> "NH2" Residue "Y ARG 264": "NH1" <-> "NH2" Residue "Z ARG 15": "NH1" <-> "NH2" Residue "Z ARG 35": "NH1" <-> "NH2" Residue "Z ARG 53": "NH1" <-> "NH2" Residue "Z ARG 129": "NH1" <-> "NH2" Residue "Z ARG 264": "NH1" <-> "NH2" Residue "a ARG 15": "NH1" <-> "NH2" Residue "a ARG 35": "NH1" <-> "NH2" Residue "a ARG 53": "NH1" <-> "NH2" Residue "a ARG 129": "NH1" <-> "NH2" Residue "a ARG 264": "NH1" <-> "NH2" Residue "b ARG 15": "NH1" <-> "NH2" Residue "b ARG 35": "NH1" <-> "NH2" Residue "b ARG 53": "NH1" <-> "NH2" Residue "b ARG 129": "NH1" <-> "NH2" Residue "b ARG 264": "NH1" <-> "NH2" Residue "c ARG 15": "NH1" <-> "NH2" Residue "c ARG 35": "NH1" <-> "NH2" Residue "c ARG 53": "NH1" <-> "NH2" Residue "c ARG 129": "NH1" <-> "NH2" Residue "c ARG 264": "NH1" <-> "NH2" Residue "d ARG 15": "NH1" <-> "NH2" Residue "d ARG 35": "NH1" <-> "NH2" Residue "d ARG 53": "NH1" <-> "NH2" Residue "d ARG 129": "NH1" <-> "NH2" Residue "d ARG 264": "NH1" <-> "NH2" Residue "e ARG 15": "NH1" <-> "NH2" Residue "e ARG 35": "NH1" <-> "NH2" Residue "e ARG 53": "NH1" <-> "NH2" Residue "e ARG 129": "NH1" <-> "NH2" Residue "e ARG 264": "NH1" <-> "NH2" Residue "f ARG 15": "NH1" <-> "NH2" Residue "f ARG 35": "NH1" <-> "NH2" Residue "f ARG 53": "NH1" <-> "NH2" Residue "f ARG 129": "NH1" <-> "NH2" Residue "f ARG 264": "NH1" <-> "NH2" Residue "g ARG 15": "NH1" <-> "NH2" Residue "g ARG 35": "NH1" <-> "NH2" Residue "g ARG 53": "NH1" <-> "NH2" Residue "g ARG 129": "NH1" <-> "NH2" Residue "g ARG 264": "NH1" <-> "NH2" Residue "h ARG 15": "NH1" <-> "NH2" Residue "h ARG 35": "NH1" <-> "NH2" Residue "h ARG 53": "NH1" <-> "NH2" Residue "h ARG 129": "NH1" <-> "NH2" Residue "h ARG 264": "NH1" <-> "NH2" Residue "i ARG 15": "NH1" <-> "NH2" Residue "i ARG 35": "NH1" <-> "NH2" Residue "i ARG 53": "NH1" <-> "NH2" Residue "i ARG 129": "NH1" <-> "NH2" Residue "i ARG 264": "NH1" <-> "NH2" Residue "j ARG 15": "NH1" <-> "NH2" Residue "j ARG 35": "NH1" <-> "NH2" Residue "j ARG 53": "NH1" <-> "NH2" Residue "j ARG 129": "NH1" <-> "NH2" Residue "j ARG 264": "NH1" <-> "NH2" Residue "k ARG 15": "NH1" <-> "NH2" Residue "k ARG 35": "NH1" <-> "NH2" Residue "k ARG 53": "NH1" <-> "NH2" Residue "k ARG 129": "NH1" <-> "NH2" Residue "k ARG 264": "NH1" <-> "NH2" Residue "l ARG 15": "NH1" <-> "NH2" Residue "l ARG 35": "NH1" <-> "NH2" Residue "l ARG 53": "NH1" <-> "NH2" Residue "l ARG 129": "NH1" <-> "NH2" Residue "l ARG 264": "NH1" <-> "NH2" Residue "m ARG 15": "NH1" <-> "NH2" Residue "m ARG 35": "NH1" <-> "NH2" Residue "m ARG 53": "NH1" <-> "NH2" Residue "m ARG 129": "NH1" <-> "NH2" Residue "m ARG 264": "NH1" <-> "NH2" Residue "n ARG 15": "NH1" <-> "NH2" Residue "n ARG 35": "NH1" <-> "NH2" Residue "n ARG 53": "NH1" <-> "NH2" Residue "n ARG 129": "NH1" <-> "NH2" Residue "n ARG 264": "NH1" <-> "NH2" Residue "o ARG 15": "NH1" <-> "NH2" Residue "o ARG 35": "NH1" <-> "NH2" Residue "o ARG 53": "NH1" <-> "NH2" Residue "o ARG 129": "NH1" <-> "NH2" Residue "o ARG 264": "NH1" <-> "NH2" Time to flip residues: 0.19s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5238/modules/chem_data/mon_lib" Total number of atoms: 92947 Number of models: 1 Model: "" Number of chains: 41 Chain: "A" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "B" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "C" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "D" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "E" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "F" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "G" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "H" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "I" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "J" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "K" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "L" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "M" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "N" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "O" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "P" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "Q" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "R" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "S" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "T" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "U" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "V" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "W" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "X" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "Y" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "Z" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "a" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "b" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "c" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "d" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "e" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "f" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "g" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "h" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "i" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "j" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "k" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "l" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "m" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "n" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Chain: "o" Number of atoms: 2267 Number of conformers: 1 Conformer: "" Number of residues, atoms: 302, 2267 Classifications: {'peptide': 302} Modifications used: {'COO': 1} Link IDs: {'PTRANS': 2, 'TRANS': 299} Time building chain proxies: 34.69, per 1000 atoms: 0.37 Number of scatterers: 92947 At special positions: 0 Unit cell: (154.35, 154.35, 340.2, 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 328 16.00 O 19434 8.00 N 16974 7.00 C 56211 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 30.16 Conformation dependent library (CDL) restraints added in 13.0 seconds 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 23206 Finding SS restraints... Secondary structure from input PDB file: 328 helices and 82 sheets defined 67.2% alpha, 1.3% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 5.56 Creating SS restraints... Processing helix chain 'A' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER A 21 " --> pdb=" O SER A 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS A 25 " --> pdb=" O SER A 21 " (cutoff:3.500A) Processing helix chain 'A' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS A 51 " --> pdb=" O ALA A 47 " (cutoff:3.500A) Processing helix chain 'A' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE A 112 " --> pdb=" O ASP A 108 " (cutoff:3.500A) Processing helix chain 'A' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR A 142 " --> pdb=" O ASP A 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS A 143 " --> pdb=" O GLY A 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'A' and resid 139 through 143' Processing helix chain 'A' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN A 152 " --> pdb=" O PRO A 149 " (cutoff:3.500A) Processing helix chain 'A' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU A 235 " --> pdb=" O GLN A 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY A 236 " --> pdb=" O ARG A 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA A 237 " --> pdb=" O ALA A 233 " (cutoff:3.500A) Processing helix chain 'A' and resid 267 through 293 Processing helix chain 'A' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL A 299 " --> pdb=" O GLN A 295 " (cutoff:3.500A) Processing helix chain 'B' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER B 21 " --> pdb=" O SER B 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS B 25 " --> pdb=" O SER B 21 " (cutoff:3.500A) Processing helix chain 'B' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS B 51 " --> pdb=" O ALA B 47 " (cutoff:3.500A) Processing helix chain 'B' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE B 112 " --> pdb=" O ASP B 108 " (cutoff:3.500A) Processing helix chain 'B' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR B 142 " --> pdb=" O ASP B 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS B 143 " --> pdb=" O GLY B 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'B' and resid 139 through 143' Processing helix chain 'B' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN B 152 " --> pdb=" O PRO B 149 " (cutoff:3.500A) Processing helix chain 'B' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU B 235 " --> pdb=" O GLN B 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY B 236 " --> pdb=" O ARG B 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA B 237 " --> pdb=" O ALA B 233 " (cutoff:3.500A) Processing helix chain 'B' and resid 267 through 293 Processing helix chain 'B' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL B 299 " --> pdb=" O GLN B 295 " (cutoff:3.500A) Processing helix chain 'C' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER C 21 " --> pdb=" O SER C 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS C 25 " --> pdb=" O SER C 21 " (cutoff:3.500A) Processing helix chain 'C' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS C 51 " --> pdb=" O ALA C 47 " (cutoff:3.500A) Processing helix chain 'C' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE C 112 " --> pdb=" O ASP C 108 " (cutoff:3.500A) Processing helix chain 'C' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR C 142 " --> pdb=" O ASP C 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS C 143 " --> pdb=" O GLY C 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'C' and resid 139 through 143' Processing helix chain 'C' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN C 152 " --> pdb=" O PRO C 149 " (cutoff:3.500A) Processing helix chain 'C' and resid 213 through 264 removed outlier: 3.595A pdb=" N LEU C 235 " --> pdb=" O GLN C 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY C 236 " --> pdb=" O ARG C 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA C 237 " --> pdb=" O ALA C 233 " (cutoff:3.500A) Processing helix chain 'C' and resid 267 through 293 Processing helix chain 'C' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL C 299 " --> pdb=" O GLN C 295 " (cutoff:3.500A) Processing helix chain 'D' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER D 21 " --> pdb=" O SER D 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS D 25 " --> pdb=" O SER D 21 " (cutoff:3.500A) Processing helix chain 'D' and resid 42 through 98 removed outlier: 4.022A pdb=" N LYS D 51 " --> pdb=" O ALA D 47 " (cutoff:3.500A) Processing helix chain 'D' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE D 112 " --> pdb=" O ASP D 108 " (cutoff:3.500A) Processing helix chain 'D' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR D 142 " --> pdb=" O ASP D 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS D 143 " --> pdb=" O GLY D 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'D' and resid 139 through 143' Processing helix chain 'D' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN D 152 " --> pdb=" O PRO D 149 " (cutoff:3.500A) Processing helix chain 'D' and resid 213 through 264 removed outlier: 3.595A pdb=" N LEU D 235 " --> pdb=" O GLN D 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY D 236 " --> pdb=" O ARG D 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA D 237 " --> pdb=" O ALA D 233 " (cutoff:3.500A) Processing helix chain 'D' and resid 267 through 293 Processing helix chain 'D' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL D 299 " --> pdb=" O GLN D 295 " (cutoff:3.500A) Processing helix chain 'E' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER E 21 " --> pdb=" O SER E 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS E 25 " --> pdb=" O SER E 21 " (cutoff:3.500A) Processing helix chain 'E' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS E 51 " --> pdb=" O ALA E 47 " (cutoff:3.500A) Processing helix chain 'E' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE E 112 " --> pdb=" O ASP E 108 " (cutoff:3.500A) Processing helix chain 'E' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR E 142 " --> pdb=" O ASP E 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS E 143 " --> pdb=" O GLY E 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'E' and resid 139 through 143' Processing helix chain 'E' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN E 152 " --> pdb=" O PRO E 149 " (cutoff:3.500A) Processing helix chain 'E' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU E 235 " --> pdb=" O GLN E 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY E 236 " --> pdb=" O ARG E 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA E 237 " --> pdb=" O ALA E 233 " (cutoff:3.500A) Processing helix chain 'E' and resid 267 through 293 Processing helix chain 'E' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL E 299 " --> pdb=" O GLN E 295 " (cutoff:3.500A) Processing helix chain 'F' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER F 21 " --> pdb=" O SER F 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS F 25 " --> pdb=" O SER F 21 " (cutoff:3.500A) Processing helix chain 'F' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS F 51 " --> pdb=" O ALA F 47 " (cutoff:3.500A) Processing helix chain 'F' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE F 112 " --> pdb=" O ASP F 108 " (cutoff:3.500A) Processing helix chain 'F' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR F 142 " --> pdb=" O ASP F 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS F 143 " --> pdb=" O GLY F 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'F' and resid 139 through 143' Processing helix chain 'F' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN F 152 " --> pdb=" O PRO F 149 " (cutoff:3.500A) Processing helix chain 'F' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU F 235 " --> pdb=" O GLN F 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY F 236 " --> pdb=" O ARG F 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA F 237 " --> pdb=" O ALA F 233 " (cutoff:3.500A) Processing helix chain 'F' and resid 267 through 293 Processing helix chain 'F' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL F 299 " --> pdb=" O GLN F 295 " (cutoff:3.500A) Processing helix chain 'G' and resid 10 through 31 removed outlier: 3.888A pdb=" N SER G 21 " --> pdb=" O SER G 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS G 25 " --> pdb=" O SER G 21 " (cutoff:3.500A) Processing helix chain 'G' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS G 51 " --> pdb=" O ALA G 47 " (cutoff:3.500A) Processing helix chain 'G' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE G 112 " --> pdb=" O ASP G 108 " (cutoff:3.500A) Processing helix chain 'G' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR G 142 " --> pdb=" O ASP G 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS G 143 " --> pdb=" O GLY G 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'G' and resid 139 through 143' Processing helix chain 'G' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN G 152 " --> pdb=" O PRO G 149 " (cutoff:3.500A) Processing helix chain 'G' and resid 213 through 264 removed outlier: 3.595A pdb=" N LEU G 235 " --> pdb=" O GLN G 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY G 236 " --> pdb=" O ARG G 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA G 237 " --> pdb=" O ALA G 233 " (cutoff:3.500A) Processing helix chain 'G' and resid 267 through 293 Processing helix chain 'G' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL G 299 " --> pdb=" O GLN G 295 " (cutoff:3.500A) Processing helix chain 'H' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER H 21 " --> pdb=" O SER H 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS H 25 " --> pdb=" O SER H 21 " (cutoff:3.500A) Processing helix chain 'H' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS H 51 " --> pdb=" O ALA H 47 " (cutoff:3.500A) Processing helix chain 'H' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE H 112 " --> pdb=" O ASP H 108 " (cutoff:3.500A) Processing helix chain 'H' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR H 142 " --> pdb=" O ASP H 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS H 143 " --> pdb=" O GLY H 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'H' and resid 139 through 143' Processing helix chain 'H' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN H 152 " --> pdb=" O PRO H 149 " (cutoff:3.500A) Processing helix chain 'H' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU H 235 " --> pdb=" O GLN H 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY H 236 " --> pdb=" O ARG H 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA H 237 " --> pdb=" O ALA H 233 " (cutoff:3.500A) Processing helix chain 'H' and resid 267 through 293 Processing helix chain 'H' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL H 299 " --> pdb=" O GLN H 295 " (cutoff:3.500A) Processing helix chain 'I' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER I 21 " --> pdb=" O SER I 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS I 25 " --> pdb=" O SER I 21 " (cutoff:3.500A) Processing helix chain 'I' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS I 51 " --> pdb=" O ALA I 47 " (cutoff:3.500A) Processing helix chain 'I' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE I 112 " --> pdb=" O ASP I 108 " (cutoff:3.500A) Processing helix chain 'I' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR I 142 " --> pdb=" O ASP I 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS I 143 " --> pdb=" O GLY I 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'I' and resid 139 through 143' Processing helix chain 'I' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN I 152 " --> pdb=" O PRO I 149 " (cutoff:3.500A) Processing helix chain 'I' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU I 235 " --> pdb=" O GLN I 231 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY I 236 " --> pdb=" O ARG I 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA I 237 " --> pdb=" O ALA I 233 " (cutoff:3.500A) Processing helix chain 'I' and resid 267 through 293 Processing helix chain 'I' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL I 299 " --> pdb=" O GLN I 295 " (cutoff:3.500A) Processing helix chain 'J' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER J 21 " --> pdb=" O SER J 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS J 25 " --> pdb=" O SER J 21 " (cutoff:3.500A) Processing helix chain 'J' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS J 51 " --> pdb=" O ALA J 47 " (cutoff:3.500A) Processing helix chain 'J' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE J 112 " --> pdb=" O ASP J 108 " (cutoff:3.500A) Processing helix chain 'J' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR J 142 " --> pdb=" O ASP J 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS J 143 " --> pdb=" O GLY J 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'J' and resid 139 through 143' Processing helix chain 'J' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN J 152 " --> pdb=" O PRO J 149 " (cutoff:3.500A) Processing helix chain 'J' and resid 213 through 264 removed outlier: 3.595A pdb=" N LEU J 235 " --> pdb=" O GLN J 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY J 236 " --> pdb=" O ARG J 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA J 237 " --> pdb=" O ALA J 233 " (cutoff:3.500A) Processing helix chain 'J' and resid 267 through 293 Processing helix chain 'J' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL J 299 " --> pdb=" O GLN J 295 " (cutoff:3.500A) Processing helix chain 'K' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER K 21 " --> pdb=" O SER K 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS K 25 " --> pdb=" O SER K 21 " (cutoff:3.500A) Processing helix chain 'K' and resid 42 through 98 removed outlier: 4.022A pdb=" N LYS K 51 " --> pdb=" O ALA K 47 " (cutoff:3.500A) Processing helix chain 'K' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE K 112 " --> pdb=" O ASP K 108 " (cutoff:3.500A) Processing helix chain 'K' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR K 142 " --> pdb=" O ASP K 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS K 143 " --> pdb=" O GLY K 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'K' and resid 139 through 143' Processing helix chain 'K' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN K 152 " --> pdb=" O PRO K 149 " (cutoff:3.500A) Processing helix chain 'K' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU K 235 " --> pdb=" O GLN K 231 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N GLY K 236 " --> pdb=" O ARG K 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA K 237 " --> pdb=" O ALA K 233 " (cutoff:3.500A) Processing helix chain 'K' and resid 267 through 293 Processing helix chain 'K' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL K 299 " --> pdb=" O GLN K 295 " (cutoff:3.500A) Processing helix chain 'L' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER L 21 " --> pdb=" O SER L 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS L 25 " --> pdb=" O SER L 21 " (cutoff:3.500A) Processing helix chain 'L' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS L 51 " --> pdb=" O ALA L 47 " (cutoff:3.500A) Processing helix chain 'L' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE L 112 " --> pdb=" O ASP L 108 " (cutoff:3.500A) Processing helix chain 'L' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR L 142 " --> pdb=" O ASP L 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS L 143 " --> pdb=" O GLY L 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'L' and resid 139 through 143' Processing helix chain 'L' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN L 152 " --> pdb=" O PRO L 149 " (cutoff:3.500A) Processing helix chain 'L' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU L 235 " --> pdb=" O GLN L 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY L 236 " --> pdb=" O ARG L 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA L 237 " --> pdb=" O ALA L 233 " (cutoff:3.500A) Processing helix chain 'L' and resid 267 through 293 Processing helix chain 'L' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL L 299 " --> pdb=" O GLN L 295 " (cutoff:3.500A) Processing helix chain 'M' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER M 21 " --> pdb=" O SER M 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS M 25 " --> pdb=" O SER M 21 " (cutoff:3.500A) Processing helix chain 'M' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS M 51 " --> pdb=" O ALA M 47 " (cutoff:3.500A) Processing helix chain 'M' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE M 112 " --> pdb=" O ASP M 108 " (cutoff:3.500A) Processing helix chain 'M' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR M 142 " --> pdb=" O ASP M 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS M 143 " --> pdb=" O GLY M 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'M' and resid 139 through 143' Processing helix chain 'M' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN M 152 " --> pdb=" O PRO M 149 " (cutoff:3.500A) Processing helix chain 'M' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU M 235 " --> pdb=" O GLN M 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY M 236 " --> pdb=" O ARG M 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA M 237 " --> pdb=" O ALA M 233 " (cutoff:3.500A) Processing helix chain 'M' and resid 267 through 293 Processing helix chain 'M' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL M 299 " --> pdb=" O GLN M 295 " (cutoff:3.500A) Processing helix chain 'N' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER N 21 " --> pdb=" O SER N 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS N 25 " --> pdb=" O SER N 21 " (cutoff:3.500A) Processing helix chain 'N' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS N 51 " --> pdb=" O ALA N 47 " (cutoff:3.500A) Processing helix chain 'N' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE N 112 " --> pdb=" O ASP N 108 " (cutoff:3.500A) Processing helix chain 'N' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR N 142 " --> pdb=" O ASP N 139 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS N 143 " --> pdb=" O GLY N 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'N' and resid 139 through 143' Processing helix chain 'N' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN N 152 " --> pdb=" O PRO N 149 " (cutoff:3.500A) Processing helix chain 'N' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU N 235 " --> pdb=" O GLN N 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY N 236 " --> pdb=" O ARG N 232 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N ALA N 237 " --> pdb=" O ALA N 233 " (cutoff:3.500A) Processing helix chain 'N' and resid 267 through 293 Processing helix chain 'N' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL N 299 " --> pdb=" O GLN N 295 " (cutoff:3.500A) Processing helix chain 'O' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER O 21 " --> pdb=" O SER O 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS O 25 " --> pdb=" O SER O 21 " (cutoff:3.500A) Processing helix chain 'O' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS O 51 " --> pdb=" O ALA O 47 " (cutoff:3.500A) Processing helix chain 'O' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE O 112 " --> pdb=" O ASP O 108 " (cutoff:3.500A) Processing helix chain 'O' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR O 142 " --> pdb=" O ASP O 139 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS O 143 " --> pdb=" O GLY O 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'O' and resid 139 through 143' Processing helix chain 'O' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN O 152 " --> pdb=" O PRO O 149 " (cutoff:3.500A) Processing helix chain 'O' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU O 235 " --> pdb=" O GLN O 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY O 236 " --> pdb=" O ARG O 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA O 237 " --> pdb=" O ALA O 233 " (cutoff:3.500A) Processing helix chain 'O' and resid 267 through 293 Processing helix chain 'O' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL O 299 " --> pdb=" O GLN O 295 " (cutoff:3.500A) Processing helix chain 'P' and resid 10 through 31 removed outlier: 3.888A pdb=" N SER P 21 " --> pdb=" O SER P 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS P 25 " --> pdb=" O SER P 21 " (cutoff:3.500A) Processing helix chain 'P' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS P 51 " --> pdb=" O ALA P 47 " (cutoff:3.500A) Processing helix chain 'P' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE P 112 " --> pdb=" O ASP P 108 " (cutoff:3.500A) Processing helix chain 'P' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR P 142 " --> pdb=" O ASP P 139 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS P 143 " --> pdb=" O GLY P 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'P' and resid 139 through 143' Processing helix chain 'P' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN P 152 " --> pdb=" O PRO P 149 " (cutoff:3.500A) Processing helix chain 'P' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU P 235 " --> pdb=" O GLN P 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY P 236 " --> pdb=" O ARG P 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA P 237 " --> pdb=" O ALA P 233 " (cutoff:3.500A) Processing helix chain 'P' and resid 267 through 293 Processing helix chain 'P' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL P 299 " --> pdb=" O GLN P 295 " (cutoff:3.500A) Processing helix chain 'Q' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER Q 21 " --> pdb=" O SER Q 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS Q 25 " --> pdb=" O SER Q 21 " (cutoff:3.500A) Processing helix chain 'Q' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS Q 51 " --> pdb=" O ALA Q 47 " (cutoff:3.500A) Processing helix chain 'Q' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE Q 112 " --> pdb=" O ASP Q 108 " (cutoff:3.500A) Processing helix chain 'Q' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR Q 142 " --> pdb=" O ASP Q 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS Q 143 " --> pdb=" O GLY Q 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'Q' and resid 139 through 143' Processing helix chain 'Q' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN Q 152 " --> pdb=" O PRO Q 149 " (cutoff:3.500A) Processing helix chain 'Q' and resid 213 through 264 removed outlier: 3.595A pdb=" N LEU Q 235 " --> pdb=" O GLN Q 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY Q 236 " --> pdb=" O ARG Q 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA Q 237 " --> pdb=" O ALA Q 233 " (cutoff:3.500A) Processing helix chain 'Q' and resid 267 through 293 Processing helix chain 'Q' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL Q 299 " --> pdb=" O GLN Q 295 " (cutoff:3.500A) Processing helix chain 'R' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER R 21 " --> pdb=" O SER R 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS R 25 " --> pdb=" O SER R 21 " (cutoff:3.500A) Processing helix chain 'R' and resid 42 through 98 removed outlier: 4.022A pdb=" N LYS R 51 " --> pdb=" O ALA R 47 " (cutoff:3.500A) Processing helix chain 'R' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE R 112 " --> pdb=" O ASP R 108 " (cutoff:3.500A) Processing helix chain 'R' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR R 142 " --> pdb=" O ASP R 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS R 143 " --> pdb=" O GLY R 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'R' and resid 139 through 143' Processing helix chain 'R' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN R 152 " --> pdb=" O PRO R 149 " (cutoff:3.500A) Processing helix chain 'R' and resid 213 through 264 removed outlier: 3.595A pdb=" N LEU R 235 " --> pdb=" O GLN R 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY R 236 " --> pdb=" O ARG R 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA R 237 " --> pdb=" O ALA R 233 " (cutoff:3.500A) Processing helix chain 'R' and resid 267 through 293 Processing helix chain 'R' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL R 299 " --> pdb=" O GLN R 295 " (cutoff:3.500A) Processing helix chain 'S' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER S 21 " --> pdb=" O SER S 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS S 25 " --> pdb=" O SER S 21 " (cutoff:3.500A) Processing helix chain 'S' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS S 51 " --> pdb=" O ALA S 47 " (cutoff:3.500A) Processing helix chain 'S' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE S 112 " --> pdb=" O ASP S 108 " (cutoff:3.500A) Processing helix chain 'S' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR S 142 " --> pdb=" O ASP S 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS S 143 " --> pdb=" O GLY S 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'S' and resid 139 through 143' Processing helix chain 'S' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN S 152 " --> pdb=" O PRO S 149 " (cutoff:3.500A) Processing helix chain 'S' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU S 235 " --> pdb=" O GLN S 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY S 236 " --> pdb=" O ARG S 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA S 237 " --> pdb=" O ALA S 233 " (cutoff:3.500A) Processing helix chain 'S' and resid 267 through 293 Processing helix chain 'S' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL S 299 " --> pdb=" O GLN S 295 " (cutoff:3.500A) Processing helix chain 'T' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER T 21 " --> pdb=" O SER T 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS T 25 " --> pdb=" O SER T 21 " (cutoff:3.500A) Processing helix chain 'T' and resid 42 through 98 removed outlier: 4.022A pdb=" N LYS T 51 " --> pdb=" O ALA T 47 " (cutoff:3.500A) Processing helix chain 'T' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE T 112 " --> pdb=" O ASP T 108 " (cutoff:3.500A) Processing helix chain 'T' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR T 142 " --> pdb=" O ASP T 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS T 143 " --> pdb=" O GLY T 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'T' and resid 139 through 143' Processing helix chain 'T' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN T 152 " --> pdb=" O PRO T 149 " (cutoff:3.500A) Processing helix chain 'T' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU T 235 " --> pdb=" O GLN T 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY T 236 " --> pdb=" O ARG T 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA T 237 " --> pdb=" O ALA T 233 " (cutoff:3.500A) Processing helix chain 'T' and resid 267 through 293 Processing helix chain 'T' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL T 299 " --> pdb=" O GLN T 295 " (cutoff:3.500A) Processing helix chain 'U' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER U 21 " --> pdb=" O SER U 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS U 25 " --> pdb=" O SER U 21 " (cutoff:3.500A) Processing helix chain 'U' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS U 51 " --> pdb=" O ALA U 47 " (cutoff:3.500A) Processing helix chain 'U' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE U 112 " --> pdb=" O ASP U 108 " (cutoff:3.500A) Processing helix chain 'U' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR U 142 " --> pdb=" O ASP U 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS U 143 " --> pdb=" O GLY U 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'U' and resid 139 through 143' Processing helix chain 'U' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN U 152 " --> pdb=" O PRO U 149 " (cutoff:3.500A) Processing helix chain 'U' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU U 235 " --> pdb=" O GLN U 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY U 236 " --> pdb=" O ARG U 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA U 237 " --> pdb=" O ALA U 233 " (cutoff:3.500A) Processing helix chain 'U' and resid 267 through 293 Processing helix chain 'U' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL U 299 " --> pdb=" O GLN U 295 " (cutoff:3.500A) Processing helix chain 'V' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER V 21 " --> pdb=" O SER V 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS V 25 " --> pdb=" O SER V 21 " (cutoff:3.500A) Processing helix chain 'V' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS V 51 " --> pdb=" O ALA V 47 " (cutoff:3.500A) Processing helix chain 'V' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE V 112 " --> pdb=" O ASP V 108 " (cutoff:3.500A) Processing helix chain 'V' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR V 142 " --> pdb=" O ASP V 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS V 143 " --> pdb=" O GLY V 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'V' and resid 139 through 143' Processing helix chain 'V' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN V 152 " --> pdb=" O PRO V 149 " (cutoff:3.500A) Processing helix chain 'V' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU V 235 " --> pdb=" O GLN V 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY V 236 " --> pdb=" O ARG V 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA V 237 " --> pdb=" O ALA V 233 " (cutoff:3.500A) Processing helix chain 'V' and resid 267 through 293 Processing helix chain 'V' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL V 299 " --> pdb=" O GLN V 295 " (cutoff:3.500A) Processing helix chain 'W' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER W 21 " --> pdb=" O SER W 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS W 25 " --> pdb=" O SER W 21 " (cutoff:3.500A) Processing helix chain 'W' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS W 51 " --> pdb=" O ALA W 47 " (cutoff:3.500A) Processing helix chain 'W' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE W 112 " --> pdb=" O ASP W 108 " (cutoff:3.500A) Processing helix chain 'W' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR W 142 " --> pdb=" O ASP W 139 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS W 143 " --> pdb=" O GLY W 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'W' and resid 139 through 143' Processing helix chain 'W' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN W 152 " --> pdb=" O PRO W 149 " (cutoff:3.500A) Processing helix chain 'W' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU W 235 " --> pdb=" O GLN W 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY W 236 " --> pdb=" O ARG W 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA W 237 " --> pdb=" O ALA W 233 " (cutoff:3.500A) Processing helix chain 'W' and resid 267 through 293 Processing helix chain 'W' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL W 299 " --> pdb=" O GLN W 295 " (cutoff:3.500A) Processing helix chain 'X' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER X 21 " --> pdb=" O SER X 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS X 25 " --> pdb=" O SER X 21 " (cutoff:3.500A) Processing helix chain 'X' and resid 42 through 98 removed outlier: 4.022A pdb=" N LYS X 51 " --> pdb=" O ALA X 47 " (cutoff:3.500A) Processing helix chain 'X' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE X 112 " --> pdb=" O ASP X 108 " (cutoff:3.500A) Processing helix chain 'X' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR X 142 " --> pdb=" O ASP X 139 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS X 143 " --> pdb=" O GLY X 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'X' and resid 139 through 143' Processing helix chain 'X' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN X 152 " --> pdb=" O PRO X 149 " (cutoff:3.500A) Processing helix chain 'X' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU X 235 " --> pdb=" O GLN X 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY X 236 " --> pdb=" O ARG X 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA X 237 " --> pdb=" O ALA X 233 " (cutoff:3.500A) Processing helix chain 'X' and resid 267 through 293 Processing helix chain 'X' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL X 299 " --> pdb=" O GLN X 295 " (cutoff:3.500A) Processing helix chain 'Y' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER Y 21 " --> pdb=" O SER Y 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS Y 25 " --> pdb=" O SER Y 21 " (cutoff:3.500A) Processing helix chain 'Y' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS Y 51 " --> pdb=" O ALA Y 47 " (cutoff:3.500A) Processing helix chain 'Y' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE Y 112 " --> pdb=" O ASP Y 108 " (cutoff:3.500A) Processing helix chain 'Y' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR Y 142 " --> pdb=" O ASP Y 139 " (cutoff:3.500A) removed outlier: 3.533A pdb=" N LYS Y 143 " --> pdb=" O GLY Y 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'Y' and resid 139 through 143' Processing helix chain 'Y' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN Y 152 " --> pdb=" O PRO Y 149 " (cutoff:3.500A) Processing helix chain 'Y' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU Y 235 " --> pdb=" O GLN Y 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY Y 236 " --> pdb=" O ARG Y 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA Y 237 " --> pdb=" O ALA Y 233 " (cutoff:3.500A) Processing helix chain 'Y' and resid 267 through 293 Processing helix chain 'Y' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL Y 299 " --> pdb=" O GLN Y 295 " (cutoff:3.500A) Processing helix chain 'Z' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER Z 21 " --> pdb=" O SER Z 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS Z 25 " --> pdb=" O SER Z 21 " (cutoff:3.500A) Processing helix chain 'Z' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS Z 51 " --> pdb=" O ALA Z 47 " (cutoff:3.500A) Processing helix chain 'Z' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE Z 112 " --> pdb=" O ASP Z 108 " (cutoff:3.500A) Processing helix chain 'Z' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR Z 142 " --> pdb=" O ASP Z 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS Z 143 " --> pdb=" O GLY Z 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'Z' and resid 139 through 143' Processing helix chain 'Z' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN Z 152 " --> pdb=" O PRO Z 149 " (cutoff:3.500A) Processing helix chain 'Z' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU Z 235 " --> pdb=" O GLN Z 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY Z 236 " --> pdb=" O ARG Z 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA Z 237 " --> pdb=" O ALA Z 233 " (cutoff:3.500A) Processing helix chain 'Z' and resid 267 through 293 Processing helix chain 'Z' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL Z 299 " --> pdb=" O GLN Z 295 " (cutoff:3.500A) Processing helix chain 'a' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER a 21 " --> pdb=" O SER a 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS a 25 " --> pdb=" O SER a 21 " (cutoff:3.500A) Processing helix chain 'a' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS a 51 " --> pdb=" O ALA a 47 " (cutoff:3.500A) Processing helix chain 'a' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE a 112 " --> pdb=" O ASP a 108 " (cutoff:3.500A) Processing helix chain 'a' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR a 142 " --> pdb=" O ASP a 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS a 143 " --> pdb=" O GLY a 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'a' and resid 139 through 143' Processing helix chain 'a' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN a 152 " --> pdb=" O PRO a 149 " (cutoff:3.500A) Processing helix chain 'a' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU a 235 " --> pdb=" O GLN a 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY a 236 " --> pdb=" O ARG a 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA a 237 " --> pdb=" O ALA a 233 " (cutoff:3.500A) Processing helix chain 'a' and resid 267 through 293 Processing helix chain 'a' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL a 299 " --> pdb=" O GLN a 295 " (cutoff:3.500A) Processing helix chain 'b' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER b 21 " --> pdb=" O SER b 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS b 25 " --> pdb=" O SER b 21 " (cutoff:3.500A) Processing helix chain 'b' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS b 51 " --> pdb=" O ALA b 47 " (cutoff:3.500A) Processing helix chain 'b' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE b 112 " --> pdb=" O ASP b 108 " (cutoff:3.500A) Processing helix chain 'b' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR b 142 " --> pdb=" O ASP b 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS b 143 " --> pdb=" O GLY b 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'b' and resid 139 through 143' Processing helix chain 'b' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN b 152 " --> pdb=" O PRO b 149 " (cutoff:3.500A) Processing helix chain 'b' and resid 213 through 264 removed outlier: 3.595A pdb=" N LEU b 235 " --> pdb=" O GLN b 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY b 236 " --> pdb=" O ARG b 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA b 237 " --> pdb=" O ALA b 233 " (cutoff:3.500A) Processing helix chain 'b' and resid 267 through 293 Processing helix chain 'b' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL b 299 " --> pdb=" O GLN b 295 " (cutoff:3.500A) Processing helix chain 'c' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER c 21 " --> pdb=" O SER c 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS c 25 " --> pdb=" O SER c 21 " (cutoff:3.500A) Processing helix chain 'c' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS c 51 " --> pdb=" O ALA c 47 " (cutoff:3.500A) Processing helix chain 'c' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE c 112 " --> pdb=" O ASP c 108 " (cutoff:3.500A) Processing helix chain 'c' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR c 142 " --> pdb=" O ASP c 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS c 143 " --> pdb=" O GLY c 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'c' and resid 139 through 143' Processing helix chain 'c' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN c 152 " --> pdb=" O PRO c 149 " (cutoff:3.500A) Processing helix chain 'c' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU c 235 " --> pdb=" O GLN c 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY c 236 " --> pdb=" O ARG c 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA c 237 " --> pdb=" O ALA c 233 " (cutoff:3.500A) Processing helix chain 'c' and resid 267 through 293 Processing helix chain 'c' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL c 299 " --> pdb=" O GLN c 295 " (cutoff:3.500A) Processing helix chain 'd' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER d 21 " --> pdb=" O SER d 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS d 25 " --> pdb=" O SER d 21 " (cutoff:3.500A) Processing helix chain 'd' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS d 51 " --> pdb=" O ALA d 47 " (cutoff:3.500A) Processing helix chain 'd' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE d 112 " --> pdb=" O ASP d 108 " (cutoff:3.500A) Processing helix chain 'd' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR d 142 " --> pdb=" O ASP d 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS d 143 " --> pdb=" O GLY d 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'd' and resid 139 through 143' Processing helix chain 'd' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN d 152 " --> pdb=" O PRO d 149 " (cutoff:3.500A) Processing helix chain 'd' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU d 235 " --> pdb=" O GLN d 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY d 236 " --> pdb=" O ARG d 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA d 237 " --> pdb=" O ALA d 233 " (cutoff:3.500A) Processing helix chain 'd' and resid 267 through 293 Processing helix chain 'd' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL d 299 " --> pdb=" O GLN d 295 " (cutoff:3.500A) Processing helix chain 'e' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER e 21 " --> pdb=" O SER e 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS e 25 " --> pdb=" O SER e 21 " (cutoff:3.500A) Processing helix chain 'e' and resid 42 through 98 removed outlier: 4.022A pdb=" N LYS e 51 " --> pdb=" O ALA e 47 " (cutoff:3.500A) Processing helix chain 'e' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE e 112 " --> pdb=" O ASP e 108 " (cutoff:3.500A) Processing helix chain 'e' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR e 142 " --> pdb=" O ASP e 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS e 143 " --> pdb=" O GLY e 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'e' and resid 139 through 143' Processing helix chain 'e' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN e 152 " --> pdb=" O PRO e 149 " (cutoff:3.500A) Processing helix chain 'e' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU e 235 " --> pdb=" O GLN e 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY e 236 " --> pdb=" O ARG e 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA e 237 " --> pdb=" O ALA e 233 " (cutoff:3.500A) Processing helix chain 'e' and resid 267 through 293 Processing helix chain 'e' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL e 299 " --> pdb=" O GLN e 295 " (cutoff:3.500A) Processing helix chain 'f' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER f 21 " --> pdb=" O SER f 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS f 25 " --> pdb=" O SER f 21 " (cutoff:3.500A) Processing helix chain 'f' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS f 51 " --> pdb=" O ALA f 47 " (cutoff:3.500A) Processing helix chain 'f' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE f 112 " --> pdb=" O ASP f 108 " (cutoff:3.500A) Processing helix chain 'f' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR f 142 " --> pdb=" O ASP f 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS f 143 " --> pdb=" O GLY f 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'f' and resid 139 through 143' Processing helix chain 'f' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN f 152 " --> pdb=" O PRO f 149 " (cutoff:3.500A) Processing helix chain 'f' and resid 213 through 264 removed outlier: 3.595A pdb=" N LEU f 235 " --> pdb=" O GLN f 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY f 236 " --> pdb=" O ARG f 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA f 237 " --> pdb=" O ALA f 233 " (cutoff:3.500A) Processing helix chain 'f' and resid 267 through 293 Processing helix chain 'f' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL f 299 " --> pdb=" O GLN f 295 " (cutoff:3.500A) Processing helix chain 'g' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER g 21 " --> pdb=" O SER g 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS g 25 " --> pdb=" O SER g 21 " (cutoff:3.500A) Processing helix chain 'g' and resid 42 through 98 removed outlier: 4.022A pdb=" N LYS g 51 " --> pdb=" O ALA g 47 " (cutoff:3.500A) Processing helix chain 'g' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE g 112 " --> pdb=" O ASP g 108 " (cutoff:3.500A) Processing helix chain 'g' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR g 142 " --> pdb=" O ASP g 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS g 143 " --> pdb=" O GLY g 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'g' and resid 139 through 143' Processing helix chain 'g' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN g 152 " --> pdb=" O PRO g 149 " (cutoff:3.500A) Processing helix chain 'g' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU g 235 " --> pdb=" O GLN g 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY g 236 " --> pdb=" O ARG g 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA g 237 " --> pdb=" O ALA g 233 " (cutoff:3.500A) Processing helix chain 'g' and resid 267 through 293 Processing helix chain 'g' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL g 299 " --> pdb=" O GLN g 295 " (cutoff:3.500A) Processing helix chain 'h' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER h 21 " --> pdb=" O SER h 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS h 25 " --> pdb=" O SER h 21 " (cutoff:3.500A) Processing helix chain 'h' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS h 51 " --> pdb=" O ALA h 47 " (cutoff:3.500A) Processing helix chain 'h' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE h 112 " --> pdb=" O ASP h 108 " (cutoff:3.500A) Processing helix chain 'h' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR h 142 " --> pdb=" O ASP h 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS h 143 " --> pdb=" O GLY h 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'h' and resid 139 through 143' Processing helix chain 'h' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN h 152 " --> pdb=" O PRO h 149 " (cutoff:3.500A) Processing helix chain 'h' and resid 213 through 264 removed outlier: 3.595A pdb=" N LEU h 235 " --> pdb=" O GLN h 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY h 236 " --> pdb=" O ARG h 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA h 237 " --> pdb=" O ALA h 233 " (cutoff:3.500A) Processing helix chain 'h' and resid 267 through 293 Processing helix chain 'h' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL h 299 " --> pdb=" O GLN h 295 " (cutoff:3.500A) Processing helix chain 'i' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER i 21 " --> pdb=" O SER i 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS i 25 " --> pdb=" O SER i 21 " (cutoff:3.500A) Processing helix chain 'i' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS i 51 " --> pdb=" O ALA i 47 " (cutoff:3.500A) Processing helix chain 'i' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE i 112 " --> pdb=" O ASP i 108 " (cutoff:3.500A) Processing helix chain 'i' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR i 142 " --> pdb=" O ASP i 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS i 143 " --> pdb=" O GLY i 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'i' and resid 139 through 143' Processing helix chain 'i' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN i 152 " --> pdb=" O PRO i 149 " (cutoff:3.500A) Processing helix chain 'i' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU i 235 " --> pdb=" O GLN i 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY i 236 " --> pdb=" O ARG i 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA i 237 " --> pdb=" O ALA i 233 " (cutoff:3.500A) Processing helix chain 'i' and resid 267 through 293 Processing helix chain 'i' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL i 299 " --> pdb=" O GLN i 295 " (cutoff:3.500A) Processing helix chain 'j' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER j 21 " --> pdb=" O SER j 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS j 25 " --> pdb=" O SER j 21 " (cutoff:3.500A) Processing helix chain 'j' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS j 51 " --> pdb=" O ALA j 47 " (cutoff:3.500A) Processing helix chain 'j' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE j 112 " --> pdb=" O ASP j 108 " (cutoff:3.500A) Processing helix chain 'j' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR j 142 " --> pdb=" O ASP j 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS j 143 " --> pdb=" O GLY j 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'j' and resid 139 through 143' Processing helix chain 'j' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN j 152 " --> pdb=" O PRO j 149 " (cutoff:3.500A) Processing helix chain 'j' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU j 235 " --> pdb=" O GLN j 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY j 236 " --> pdb=" O ARG j 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA j 237 " --> pdb=" O ALA j 233 " (cutoff:3.500A) Processing helix chain 'j' and resid 267 through 293 Processing helix chain 'j' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL j 299 " --> pdb=" O GLN j 295 " (cutoff:3.500A) Processing helix chain 'k' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER k 21 " --> pdb=" O SER k 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS k 25 " --> pdb=" O SER k 21 " (cutoff:3.500A) Processing helix chain 'k' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS k 51 " --> pdb=" O ALA k 47 " (cutoff:3.500A) Processing helix chain 'k' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE k 112 " --> pdb=" O ASP k 108 " (cutoff:3.500A) Processing helix chain 'k' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR k 142 " --> pdb=" O ASP k 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS k 143 " --> pdb=" O GLY k 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'k' and resid 139 through 143' Processing helix chain 'k' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN k 152 " --> pdb=" O PRO k 149 " (cutoff:3.500A) Processing helix chain 'k' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU k 235 " --> pdb=" O GLN k 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY k 236 " --> pdb=" O ARG k 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA k 237 " --> pdb=" O ALA k 233 " (cutoff:3.500A) Processing helix chain 'k' and resid 267 through 293 Processing helix chain 'k' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL k 299 " --> pdb=" O GLN k 295 " (cutoff:3.500A) Processing helix chain 'l' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER l 21 " --> pdb=" O SER l 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS l 25 " --> pdb=" O SER l 21 " (cutoff:3.500A) Processing helix chain 'l' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS l 51 " --> pdb=" O ALA l 47 " (cutoff:3.500A) Processing helix chain 'l' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE l 112 " --> pdb=" O ASP l 108 " (cutoff:3.500A) Processing helix chain 'l' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR l 142 " --> pdb=" O ASP l 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS l 143 " --> pdb=" O GLY l 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'l' and resid 139 through 143' Processing helix chain 'l' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN l 152 " --> pdb=" O PRO l 149 " (cutoff:3.500A) Processing helix chain 'l' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU l 235 " --> pdb=" O GLN l 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY l 236 " --> pdb=" O ARG l 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA l 237 " --> pdb=" O ALA l 233 " (cutoff:3.500A) Processing helix chain 'l' and resid 267 through 293 Processing helix chain 'l' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL l 299 " --> pdb=" O GLN l 295 " (cutoff:3.500A) Processing helix chain 'm' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER m 21 " --> pdb=" O SER m 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS m 25 " --> pdb=" O SER m 21 " (cutoff:3.500A) Processing helix chain 'm' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS m 51 " --> pdb=" O ALA m 47 " (cutoff:3.500A) Processing helix chain 'm' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE m 112 " --> pdb=" O ASP m 108 " (cutoff:3.500A) Processing helix chain 'm' and resid 139 through 143 removed outlier: 3.674A pdb=" N TYR m 142 " --> pdb=" O ASP m 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS m 143 " --> pdb=" O GLY m 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'm' and resid 139 through 143' Processing helix chain 'm' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN m 152 " --> pdb=" O PRO m 149 " (cutoff:3.500A) Processing helix chain 'm' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU m 235 " --> pdb=" O GLN m 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY m 236 " --> pdb=" O ARG m 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA m 237 " --> pdb=" O ALA m 233 " (cutoff:3.500A) Processing helix chain 'm' and resid 267 through 293 Processing helix chain 'm' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL m 299 " --> pdb=" O GLN m 295 " (cutoff:3.500A) Processing helix chain 'n' and resid 10 through 31 removed outlier: 3.889A pdb=" N SER n 21 " --> pdb=" O SER n 17 " (cutoff:3.500A) removed outlier: 3.600A pdb=" N LYS n 25 " --> pdb=" O SER n 21 " (cutoff:3.500A) Processing helix chain 'n' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS n 51 " --> pdb=" O ALA n 47 " (cutoff:3.500A) Processing helix chain 'n' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE n 112 " --> pdb=" O ASP n 108 " (cutoff:3.500A) Processing helix chain 'n' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR n 142 " --> pdb=" O ASP n 139 " (cutoff:3.500A) removed outlier: 3.531A pdb=" N LYS n 143 " --> pdb=" O GLY n 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'n' and resid 139 through 143' Processing helix chain 'n' and resid 148 through 152 removed outlier: 3.666A pdb=" N GLN n 152 " --> pdb=" O PRO n 149 " (cutoff:3.500A) Processing helix chain 'n' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU n 235 " --> pdb=" O GLN n 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY n 236 " --> pdb=" O ARG n 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA n 237 " --> pdb=" O ALA n 233 " (cutoff:3.500A) Processing helix chain 'n' and resid 267 through 293 Processing helix chain 'n' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL n 299 " --> pdb=" O GLN n 295 " (cutoff:3.500A) Processing helix chain 'o' and resid 10 through 31 removed outlier: 3.888A pdb=" N SER o 21 " --> pdb=" O SER o 17 " (cutoff:3.500A) removed outlier: 3.601A pdb=" N LYS o 25 " --> pdb=" O SER o 21 " (cutoff:3.500A) Processing helix chain 'o' and resid 42 through 98 removed outlier: 4.023A pdb=" N LYS o 51 " --> pdb=" O ALA o 47 " (cutoff:3.500A) Processing helix chain 'o' and resid 106 through 130 removed outlier: 4.347A pdb=" N ILE o 112 " --> pdb=" O ASP o 108 " (cutoff:3.500A) Processing helix chain 'o' and resid 139 through 143 removed outlier: 3.675A pdb=" N TYR o 142 " --> pdb=" O ASP o 139 " (cutoff:3.500A) removed outlier: 3.532A pdb=" N LYS o 143 " --> pdb=" O GLY o 140 " (cutoff:3.500A) No H-bonds generated for 'chain 'o' and resid 139 through 143' Processing helix chain 'o' and resid 148 through 152 removed outlier: 3.667A pdb=" N GLN o 152 " --> pdb=" O PRO o 149 " (cutoff:3.500A) Processing helix chain 'o' and resid 213 through 264 removed outlier: 3.594A pdb=" N LEU o 235 " --> pdb=" O GLN o 231 " (cutoff:3.500A) removed outlier: 3.721A pdb=" N GLY o 236 " --> pdb=" O ARG o 232 " (cutoff:3.500A) removed outlier: 3.720A pdb=" N ALA o 237 " --> pdb=" O ALA o 233 " (cutoff:3.500A) Processing helix chain 'o' and resid 267 through 293 Processing helix chain 'o' and resid 295 through 304 removed outlier: 3.540A pdb=" N VAL o 299 " --> pdb=" O GLN o 295 " (cutoff:3.500A) Processing sheet with id=AA1, first strand: chain 'A' and resid 131 through 132 Processing sheet with id=AA2, first strand: chain 'A' and resid 157 through 158 Processing sheet with id=AA3, first strand: chain 'B' and resid 131 through 132 Processing sheet with id=AA4, first strand: chain 'B' and resid 157 through 158 Processing sheet with id=AA5, first strand: chain 'C' and resid 131 through 132 Processing sheet with id=AA6, first strand: chain 'C' and resid 157 through 158 Processing sheet with id=AA7, first strand: chain 'D' and resid 131 through 132 Processing sheet with id=AA8, first strand: chain 'D' and resid 157 through 158 Processing sheet with id=AA9, first strand: chain 'E' and resid 131 through 132 Processing sheet with id=AB1, first strand: chain 'E' and resid 157 through 158 Processing sheet with id=AB2, first strand: chain 'F' and resid 131 through 132 Processing sheet with id=AB3, first strand: chain 'F' and resid 157 through 158 Processing sheet with id=AB4, first strand: chain 'G' and resid 131 through 132 Processing sheet with id=AB5, first strand: chain 'G' and resid 157 through 158 Processing sheet with id=AB6, first strand: chain 'H' and resid 131 through 132 Processing sheet with id=AB7, first strand: chain 'H' and resid 157 through 158 Processing sheet with id=AB8, first strand: chain 'I' and resid 131 through 132 Processing sheet with id=AB9, first strand: chain 'I' and resid 157 through 158 Processing sheet with id=AC1, first strand: chain 'J' and resid 131 through 132 Processing sheet with id=AC2, first strand: chain 'J' and resid 157 through 158 Processing sheet with id=AC3, first strand: chain 'K' and resid 131 through 132 Processing sheet with id=AC4, first strand: chain 'K' and resid 157 through 158 Processing sheet with id=AC5, first strand: chain 'L' and resid 131 through 132 Processing sheet with id=AC6, first strand: chain 'L' and resid 157 through 158 Processing sheet with id=AC7, first strand: chain 'M' and resid 131 through 132 Processing sheet with id=AC8, first strand: chain 'M' and resid 157 through 158 Processing sheet with id=AC9, first strand: chain 'N' and resid 131 through 132 Processing sheet with id=AD1, first strand: chain 'N' and resid 157 through 158 Processing sheet with id=AD2, first strand: chain 'O' and resid 131 through 132 Processing sheet with id=AD3, first strand: chain 'O' and resid 157 through 158 Processing sheet with id=AD4, first strand: chain 'P' and resid 131 through 132 Processing sheet with id=AD5, first strand: chain 'P' and resid 157 through 158 Processing sheet with id=AD6, first strand: chain 'Q' and resid 131 through 132 Processing sheet with id=AD7, first strand: chain 'Q' and resid 157 through 158 Processing sheet with id=AD8, first strand: chain 'R' and resid 131 through 132 Processing sheet with id=AD9, first strand: chain 'R' and resid 157 through 158 Processing sheet with id=AE1, first strand: chain 'S' and resid 131 through 132 Processing sheet with id=AE2, first strand: chain 'S' and resid 157 through 158 Processing sheet with id=AE3, first strand: chain 'T' and resid 131 through 132 Processing sheet with id=AE4, first strand: chain 'T' and resid 157 through 158 Processing sheet with id=AE5, first strand: chain 'U' and resid 131 through 132 Processing sheet with id=AE6, first strand: chain 'U' and resid 157 through 158 Processing sheet with id=AE7, first strand: chain 'V' and resid 131 through 132 Processing sheet with id=AE8, first strand: chain 'V' and resid 157 through 158 Processing sheet with id=AE9, first strand: chain 'W' and resid 131 through 132 Processing sheet with id=AF1, first strand: chain 'W' and resid 157 through 158 Processing sheet with id=AF2, first strand: chain 'X' and resid 131 through 132 Processing sheet with id=AF3, first strand: chain 'X' and resid 157 through 158 Processing sheet with id=AF4, first strand: chain 'Y' and resid 131 through 132 Processing sheet with id=AF5, first strand: chain 'Y' and resid 157 through 158 Processing sheet with id=AF6, first strand: chain 'Z' and resid 131 through 132 Processing sheet with id=AF7, first strand: chain 'Z' and resid 157 through 158 Processing sheet with id=AF8, first strand: chain 'a' and resid 131 through 132 Processing sheet with id=AF9, first strand: chain 'a' and resid 157 through 158 Processing sheet with id=AG1, first strand: chain 'b' and resid 131 through 132 Processing sheet with id=AG2, first strand: chain 'b' and resid 157 through 158 Processing sheet with id=AG3, first strand: chain 'c' and resid 131 through 132 Processing sheet with id=AG4, first strand: chain 'c' and resid 157 through 158 Processing sheet with id=AG5, first strand: chain 'd' and resid 131 through 132 Processing sheet with id=AG6, first strand: chain 'd' and resid 157 through 158 Processing sheet with id=AG7, first strand: chain 'e' and resid 131 through 132 Processing sheet with id=AG8, first strand: chain 'e' and resid 157 through 158 Processing sheet with id=AG9, first strand: chain 'f' and resid 131 through 132 Processing sheet with id=AH1, first strand: chain 'f' and resid 157 through 158 Processing sheet with id=AH2, first strand: chain 'g' and resid 131 through 132 Processing sheet with id=AH3, first strand: chain 'g' and resid 157 through 158 Processing sheet with id=AH4, first strand: chain 'h' and resid 131 through 132 Processing sheet with id=AH5, first strand: chain 'h' and resid 157 through 158 Processing sheet with id=AH6, first strand: chain 'i' and resid 131 through 132 Processing sheet with id=AH7, first strand: chain 'i' and resid 157 through 158 Processing sheet with id=AH8, first strand: chain 'j' and resid 131 through 132 Processing sheet with id=AH9, first strand: chain 'j' and resid 157 through 158 Processing sheet with id=AI1, first strand: chain 'k' and resid 131 through 132 Processing sheet with id=AI2, first strand: chain 'k' and resid 157 through 158 Processing sheet with id=AI3, first strand: chain 'l' and resid 131 through 132 Processing sheet with id=AI4, first strand: chain 'l' and resid 157 through 158 Processing sheet with id=AI5, first strand: chain 'm' and resid 131 through 132 Processing sheet with id=AI6, first strand: chain 'm' and resid 157 through 158 Processing sheet with id=AI7, first strand: chain 'n' and resid 131 through 132 Processing sheet with id=AI8, first strand: chain 'n' and resid 157 through 158 Processing sheet with id=AI9, first strand: chain 'o' and resid 131 through 132 Processing sheet with id=AJ1, first strand: chain 'o' and resid 157 through 158 6806 hydrogen bonds defined for protein. 20049 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: 35.77 Time building geometry restraints manager: 32.78 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: 32950 1.34 - 1.45: 8457 1.45 - 1.57: 51376 1.57 - 1.69: 41 1.69 - 1.80: 615 Bond restraints: 93439 Sorted by residual: bond pdb=" C ASP W 114 " pdb=" N GLU W 115 " ideal model delta sigma weight residual 1.334 1.384 -0.049 1.27e-02 6.20e+03 1.52e+01 bond pdb=" C ASP U 114 " pdb=" N GLU U 115 " ideal model delta sigma weight residual 1.334 1.384 -0.049 1.27e-02 6.20e+03 1.51e+01 bond pdb=" C ASP P 114 " pdb=" N GLU P 115 " ideal model delta sigma weight residual 1.334 1.384 -0.049 1.27e-02 6.20e+03 1.51e+01 bond pdb=" C ASP J 114 " pdb=" N GLU J 115 " ideal model delta sigma weight residual 1.334 1.384 -0.049 1.27e-02 6.20e+03 1.51e+01 bond pdb=" C ASP I 114 " pdb=" N GLU I 115 " ideal model delta sigma weight residual 1.334 1.384 -0.049 1.27e-02 6.20e+03 1.50e+01 ... (remaining 93434 not shown) Histogram of bond angle deviations from ideal: 97.94 - 104.69: 554 104.69 - 111.45: 40062 111.45 - 118.20: 32956 118.20 - 124.96: 51546 124.96 - 131.71: 957 Bond angle restraints: 126075 Sorted by residual: angle pdb=" N LEU E 197 " pdb=" CA LEU E 197 " pdb=" C LEU E 197 " ideal model delta sigma weight residual 110.80 121.80 -11.00 2.13e+00 2.20e-01 2.67e+01 angle pdb=" N LEU R 197 " pdb=" CA LEU R 197 " pdb=" C LEU R 197 " ideal model delta sigma weight residual 110.80 121.80 -11.00 2.13e+00 2.20e-01 2.66e+01 angle pdb=" N LEU C 197 " pdb=" CA LEU C 197 " pdb=" C LEU C 197 " ideal model delta sigma weight residual 110.80 121.79 -10.99 2.13e+00 2.20e-01 2.66e+01 angle pdb=" N LEU W 197 " pdb=" CA LEU W 197 " pdb=" C LEU W 197 " ideal model delta sigma weight residual 110.80 121.79 -10.99 2.13e+00 2.20e-01 2.66e+01 angle pdb=" N LEU m 197 " pdb=" CA LEU m 197 " pdb=" C LEU m 197 " ideal model delta sigma weight residual 110.80 121.79 -10.99 2.13e+00 2.20e-01 2.66e+01 ... (remaining 126070 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 14.15: 54901 14.15 - 28.29: 2050 28.29 - 42.44: 1064 42.44 - 56.59: 123 56.59 - 70.73: 123 Dihedral angle restraints: 58261 sinusoidal: 22632 harmonic: 35629 Sorted by residual: dihedral pdb=" CA THR K 200 " pdb=" C THR K 200 " pdb=" N LYS K 201 " pdb=" CA LYS K 201 " ideal model delta harmonic sigma weight residual -180.00 -143.64 -36.36 0 5.00e+00 4.00e-02 5.29e+01 dihedral pdb=" CA THR B 200 " pdb=" C THR B 200 " pdb=" N LYS B 201 " pdb=" CA LYS B 201 " ideal model delta harmonic sigma weight residual -180.00 -143.64 -36.36 0 5.00e+00 4.00e-02 5.29e+01 dihedral pdb=" CA THR M 200 " pdb=" C THR M 200 " pdb=" N LYS M 201 " pdb=" CA LYS M 201 " ideal model delta harmonic sigma weight residual -180.00 -143.64 -36.36 0 5.00e+00 4.00e-02 5.29e+01 ... (remaining 58258 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.036: 8089 0.036 - 0.072: 4538 0.072 - 0.108: 1742 0.108 - 0.144: 391 0.144 - 0.180: 205 Chirality restraints: 14965 Sorted by residual: chirality pdb=" CB ILE E 36 " pdb=" CA ILE E 36 " pdb=" CG1 ILE E 36 " pdb=" CG2 ILE E 36 " both_signs ideal model delta sigma weight residual False 2.64 2.83 -0.18 2.00e-01 2.50e+01 8.14e-01 chirality pdb=" CB ILE b 36 " pdb=" CA ILE b 36 " pdb=" CG1 ILE b 36 " pdb=" CG2 ILE b 36 " both_signs ideal model delta sigma weight residual False 2.64 2.83 -0.18 2.00e-01 2.50e+01 8.14e-01 chirality pdb=" CB ILE f 36 " pdb=" CA ILE f 36 " pdb=" CG1 ILE f 36 " pdb=" CG2 ILE f 36 " both_signs ideal model delta sigma weight residual False 2.64 2.83 -0.18 2.00e-01 2.50e+01 8.14e-01 ... (remaining 14962 not shown) Planarity restraints: 17097 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA H 106 " 0.015 2.00e-02 2.50e+03 2.97e-02 8.79e+00 pdb=" C ALA H 106 " -0.051 2.00e-02 2.50e+03 pdb=" O ALA H 106 " 0.019 2.00e-02 2.50e+03 pdb=" N THR H 107 " 0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA m 106 " -0.015 2.00e-02 2.50e+03 2.96e-02 8.77e+00 pdb=" C ALA m 106 " 0.051 2.00e-02 2.50e+03 pdb=" O ALA m 106 " -0.019 2.00e-02 2.50e+03 pdb=" N THR m 107 " -0.017 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA o 106 " -0.015 2.00e-02 2.50e+03 2.96e-02 8.75e+00 pdb=" C ALA o 106 " 0.051 2.00e-02 2.50e+03 pdb=" O ALA o 106 " -0.019 2.00e-02 2.50e+03 pdb=" N THR o 107 " -0.017 2.00e-02 2.50e+03 ... (remaining 17094 not shown) Histogram of nonbonded interaction distances: 1.63 - 2.28: 397 2.28 - 2.94: 46359 2.94 - 3.59: 150639 3.59 - 4.25: 229635 4.25 - 4.90: 384728 Nonbonded interactions: 811758 Sorted by model distance: nonbonded pdb=" OD1 ASP H 42 " pdb=" NH2 ARG n 89 " model vdw 1.626 2.520 nonbonded pdb=" OD1 ASP F 42 " pdb=" NH2 ARG l 89 " model vdw 1.627 2.520 nonbonded pdb=" NH2 ARG I 89 " pdb=" OD1 ASP o 42 " model vdw 1.627 2.520 nonbonded pdb=" OD1 ASP A 42 " pdb=" NH2 ARG f 89 " model vdw 1.627 2.520 nonbonded pdb=" NH2 ARG G 89 " pdb=" OD1 ASP m 42 " model vdw 1.627 2.520 ... (remaining 811753 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' selection = chain 'Y' selection = chain 'Z' selection = 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' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.960 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: 0.080 Extract box with map and model: 16.430 Check model and map are aligned: 1.010 Set scattering table: 0.640 Process input model: 188.430 Find NCS groups from input model: 6.150 Set up NCS constraints: 1.210 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:2.660 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 219.590 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7622 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 : 0.010 0.105 93439 Z= 0.674 Angle : 1.193 14.687 126075 Z= 0.659 Chirality : 0.052 0.180 14965 Planarity : 0.006 0.059 17097 Dihedral : 11.040 70.732 35055 Min Nonbonded Distance : 1.626 Molprobity Statistics. All-atom Clashscore : 13.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 10.67 % Favored : 89.33 % Rotamer: Outliers : 0.41 % Allowed : 3.28 % Favored : 96.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 1.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -4.67 (0.06), residues: 12300 helix: -2.47 (0.04), residues: 8036 sheet: -2.86 (0.17), residues: 410 loop : -4.21 (0.09), residues: 3854 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS o 192 PHE 0.019 0.005 PHE g 202 TYR 0.010 0.004 TYR F 226 ARG 0.012 0.001 ARG e 38 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2950 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 41 poor density : 2909 time to evaluate : 7.972 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 28 GLU cc_start: 0.8165 (pt0) cc_final: 0.7957 (pt0) REVERT: A 36 ILE cc_start: 0.8749 (mt) cc_final: 0.8495 (mm) REVERT: A 174 MET cc_start: 0.6119 (ptm) cc_final: 0.5660 (ptp) REVERT: A 197 LEU cc_start: 0.7206 (pt) cc_final: 0.6849 (pt) REVERT: A 288 MET cc_start: 0.8748 (mmm) cc_final: 0.8511 (mmp) REVERT: B 28 GLU cc_start: 0.8084 (pt0) cc_final: 0.7696 (pt0) REVERT: B 157 PHE cc_start: 0.8497 (m-10) cc_final: 0.8266 (m-10) REVERT: B 174 MET cc_start: 0.5855 (ptm) cc_final: 0.5016 (mpp) REVERT: B 197 LEU cc_start: 0.7535 (pt) cc_final: 0.6810 (pt) REVERT: B 244 HIS cc_start: 0.7377 (m90) cc_final: 0.7005 (m-70) REVERT: C 5 HIS cc_start: 0.6420 (t-90) cc_final: 0.6220 (t-170) REVERT: C 28 GLU cc_start: 0.8093 (pt0) cc_final: 0.7766 (pt0) REVERT: C 60 GLU cc_start: 0.7477 (tt0) cc_final: 0.7191 (tp30) REVERT: C 61 MET cc_start: 0.7812 (tpp) cc_final: 0.7549 (tpp) REVERT: C 174 MET cc_start: 0.5969 (ptm) cc_final: 0.5616 (ptp) REVERT: C 197 LEU cc_start: 0.7582 (pt) cc_final: 0.6967 (pt) REVERT: C 288 MET cc_start: 0.8856 (mmm) cc_final: 0.8573 (mmm) REVERT: C 294 GLN cc_start: 0.8382 (mm-40) cc_final: 0.7896 (tp40) REVERT: D 28 GLU cc_start: 0.8263 (pt0) cc_final: 0.7946 (pt0) REVERT: D 122 GLU cc_start: 0.8104 (tp30) cc_final: 0.7754 (tp30) REVERT: D 174 MET cc_start: 0.6373 (ptm) cc_final: 0.5807 (ptp) REVERT: D 288 MET cc_start: 0.8854 (mmm) cc_final: 0.8561 (mmm) REVERT: E 28 GLU cc_start: 0.7991 (pt0) cc_final: 0.7766 (pt0) REVERT: E 174 MET cc_start: 0.5975 (ptm) cc_final: 0.5744 (ptp) REVERT: E 197 LEU cc_start: 0.7208 (pt) cc_final: 0.6408 (pt) REVERT: F 28 GLU cc_start: 0.8038 (pt0) cc_final: 0.7828 (pt0) REVERT: F 122 GLU cc_start: 0.8310 (tp30) cc_final: 0.7878 (tp30) REVERT: F 174 MET cc_start: 0.6071 (ptm) cc_final: 0.5764 (ptp) REVERT: G 28 GLU cc_start: 0.8143 (pt0) cc_final: 0.7771 (pt0) REVERT: G 77 GLU cc_start: 0.7660 (mm-30) cc_final: 0.7383 (tm-30) REVERT: G 122 GLU cc_start: 0.8212 (tp30) cc_final: 0.7914 (tp30) REVERT: G 174 MET cc_start: 0.6388 (ptm) cc_final: 0.6036 (mpp) REVERT: G 197 LEU cc_start: 0.7524 (pt) cc_final: 0.6941 (pt) REVERT: H 28 GLU cc_start: 0.8285 (pt0) cc_final: 0.7902 (pt0) REVERT: H 60 GLU cc_start: 0.7547 (tt0) cc_final: 0.6930 (tp30) REVERT: H 174 MET cc_start: 0.5916 (ptm) cc_final: 0.5612 (mpp) REVERT: H 288 MET cc_start: 0.8755 (mmm) cc_final: 0.8459 (mmm) REVERT: H 294 GLN cc_start: 0.8337 (mm-40) cc_final: 0.8080 (tp40) REVERT: I 28 GLU cc_start: 0.8049 (pt0) cc_final: 0.7638 (pt0) REVERT: I 122 GLU cc_start: 0.8203 (tp30) cc_final: 0.7676 (tp30) REVERT: I 174 MET cc_start: 0.6482 (ptm) cc_final: 0.5774 (ptp) REVERT: J 28 GLU cc_start: 0.8039 (pt0) cc_final: 0.7759 (pt0) REVERT: J 174 MET cc_start: 0.6262 (ptm) cc_final: 0.5916 (ptp) REVERT: J 197 LEU cc_start: 0.7093 (pt) cc_final: 0.6433 (pt) REVERT: J 288 MET cc_start: 0.8693 (mmm) cc_final: 0.8384 (mmm) REVERT: K 28 GLU cc_start: 0.8013 (pt0) cc_final: 0.7627 (pt0) REVERT: K 36 ILE cc_start: 0.8718 (mt) cc_final: 0.8454 (mm) REVERT: K 60 GLU cc_start: 0.7517 (tt0) cc_final: 0.7287 (tp30) REVERT: K 174 MET cc_start: 0.5898 (ptm) cc_final: 0.5473 (ptp) REVERT: K 264 ARG cc_start: 0.7106 (mtp85) cc_final: 0.6906 (mtt-85) REVERT: K 288 MET cc_start: 0.8797 (mmm) cc_final: 0.8494 (mmm) REVERT: K 294 GLN cc_start: 0.8249 (mm-40) cc_final: 0.7976 (tp40) REVERT: L 28 GLU cc_start: 0.7864 (pt0) cc_final: 0.7496 (pt0) REVERT: L 60 GLU cc_start: 0.7243 (tt0) cc_final: 0.6967 (tp30) REVERT: L 197 LEU cc_start: 0.7082 (pt) cc_final: 0.6418 (pt) REVERT: L 288 MET cc_start: 0.8935 (mmm) cc_final: 0.8616 (mmm) REVERT: L 294 GLN cc_start: 0.8135 (mm-40) cc_final: 0.7834 (tp40) REVERT: M 28 GLU cc_start: 0.8154 (pt0) cc_final: 0.7662 (pt0) REVERT: M 60 GLU cc_start: 0.7384 (tt0) cc_final: 0.6950 (tp30) REVERT: M 61 MET cc_start: 0.7735 (tpp) cc_final: 0.7454 (tpp) REVERT: M 122 GLU cc_start: 0.8262 (tp30) cc_final: 0.8044 (tp30) REVERT: M 174 MET cc_start: 0.6001 (ptm) cc_final: 0.5520 (ptp) REVERT: M 197 LEU cc_start: 0.7313 (pt) cc_final: 0.6518 (pt) REVERT: M 288 MET cc_start: 0.8713 (mmm) cc_final: 0.8481 (mmm) REVERT: M 294 GLN cc_start: 0.8152 (mm-40) cc_final: 0.7927 (tp40) REVERT: N 28 GLU cc_start: 0.8076 (pt0) cc_final: 0.7728 (pt0) REVERT: N 60 GLU cc_start: 0.7463 (tt0) cc_final: 0.6967 (tp30) REVERT: N 165 GLN cc_start: 0.7095 (mt0) cc_final: 0.6754 (mt0) REVERT: N 174 MET cc_start: 0.6121 (ptm) cc_final: 0.5499 (ptp) REVERT: N 288 MET cc_start: 0.8832 (mmm) cc_final: 0.8483 (mmm) REVERT: O 28 GLU cc_start: 0.8003 (pt0) cc_final: 0.7578 (pt0) REVERT: O 36 ILE cc_start: 0.8790 (mt) cc_final: 0.8579 (mm) REVERT: O 174 MET cc_start: 0.5959 (ptm) cc_final: 0.5383 (ptp) REVERT: O 197 LEU cc_start: 0.7451 (pt) cc_final: 0.6738 (pt) REVERT: P 60 GLU cc_start: 0.7267 (tt0) cc_final: 0.6957 (tp30) REVERT: P 197 LEU cc_start: 0.7279 (pt) cc_final: 0.7047 (pt) REVERT: Q 28 GLU cc_start: 0.8226 (pt0) cc_final: 0.7677 (pt0) REVERT: Q 60 GLU cc_start: 0.7615 (tt0) cc_final: 0.7379 (tp30) REVERT: Q 61 MET cc_start: 0.7760 (tpp) cc_final: 0.7388 (tpp) REVERT: Q 122 GLU cc_start: 0.8067 (tp30) cc_final: 0.7794 (tp30) REVERT: Q 288 MET cc_start: 0.8797 (mmm) cc_final: 0.8335 (mmm) REVERT: R 28 GLU cc_start: 0.8184 (pt0) cc_final: 0.7843 (pt0) REVERT: R 60 GLU cc_start: 0.7371 (tt0) cc_final: 0.7052 (tp30) REVERT: R 174 MET cc_start: 0.5990 (ptm) cc_final: 0.5498 (mpp) REVERT: R 197 LEU cc_start: 0.7443 (pt) cc_final: 0.6949 (pt) REVERT: R 288 MET cc_start: 0.8815 (mmm) cc_final: 0.8534 (mmm) REVERT: S 28 GLU cc_start: 0.7939 (pt0) cc_final: 0.7541 (pt0) REVERT: S 129 ARG cc_start: 0.8028 (ptp-170) cc_final: 0.7542 (ptp90) REVERT: S 174 MET cc_start: 0.5835 (ptm) cc_final: 0.5493 (ptp) REVERT: S 197 LEU cc_start: 0.7266 (pt) cc_final: 0.6469 (pt) REVERT: S 244 HIS cc_start: 0.7407 (m90) cc_final: 0.7158 (m-70) REVERT: S 288 MET cc_start: 0.8756 (mmm) cc_final: 0.8535 (mmm) REVERT: T 28 GLU cc_start: 0.8116 (pt0) cc_final: 0.7837 (pt0) REVERT: T 77 GLU cc_start: 0.7874 (mm-30) cc_final: 0.7650 (tm-30) REVERT: T 129 ARG cc_start: 0.8158 (ptp-170) cc_final: 0.7696 (ptp-110) REVERT: T 174 MET cc_start: 0.6248 (ptm) cc_final: 0.5573 (ptp) REVERT: T 197 LEU cc_start: 0.7304 (pt) cc_final: 0.6621 (pt) REVERT: U 28 GLU cc_start: 0.8146 (pt0) cc_final: 0.7713 (pt0) REVERT: U 60 GLU cc_start: 0.7409 (tt0) cc_final: 0.7184 (tp30) REVERT: U 174 MET cc_start: 0.6101 (ptm) cc_final: 0.5447 (ptp) REVERT: U 294 GLN cc_start: 0.8346 (mm-40) cc_final: 0.7937 (tp40) REVERT: V 28 GLU cc_start: 0.8162 (pt0) cc_final: 0.7681 (pt0) REVERT: V 60 GLU cc_start: 0.7479 (tt0) cc_final: 0.7065 (tp30) REVERT: V 128 ASN cc_start: 0.8559 (m-40) cc_final: 0.8139 (m110) REVERT: V 174 MET cc_start: 0.6161 (ptm) cc_final: 0.5745 (ptp) REVERT: W 28 GLU cc_start: 0.8028 (pt0) cc_final: 0.7673 (pt0) REVERT: W 61 MET cc_start: 0.7672 (tpp) cc_final: 0.7471 (tpp) REVERT: W 84 HIS cc_start: 0.7920 (OUTLIER) cc_final: 0.7390 (m-70) REVERT: W 174 MET cc_start: 0.6321 (ptm) cc_final: 0.5947 (ptp) REVERT: W 197 LEU cc_start: 0.7229 (pt) cc_final: 0.6410 (pt) REVERT: X 174 MET cc_start: 0.6293 (ptm) cc_final: 0.6016 (ptp) REVERT: X 197 LEU cc_start: 0.7527 (pt) cc_final: 0.7078 (pt) REVERT: X 264 ARG cc_start: 0.7219 (mtp85) cc_final: 0.6905 (mtp85) REVERT: X 288 MET cc_start: 0.8873 (mmm) cc_final: 0.8588 (mmm) REVERT: X 294 GLN cc_start: 0.8214 (mm-40) cc_final: 0.7891 (tp40) REVERT: Y 5 HIS cc_start: 0.6450 (t-90) cc_final: 0.6236 (t-90) REVERT: Y 60 GLU cc_start: 0.7390 (tt0) cc_final: 0.7175 (tp30) REVERT: Y 174 MET cc_start: 0.6046 (ptm) cc_final: 0.5480 (ptp) REVERT: Y 288 MET cc_start: 0.8691 (mmm) cc_final: 0.8367 (mmm) REVERT: Z 28 GLU cc_start: 0.8081 (pt0) cc_final: 0.7753 (pt0) REVERT: Z 128 ASN cc_start: 0.8507 (m-40) cc_final: 0.8103 (m110) REVERT: Z 174 MET cc_start: 0.6590 (ptm) cc_final: 0.6148 (ptp) REVERT: Z 197 LEU cc_start: 0.7001 (pt) cc_final: 0.6453 (pt) REVERT: Z 294 GLN cc_start: 0.8262 (mm-40) cc_final: 0.7852 (tp40) REVERT: a 28 GLU cc_start: 0.8139 (pt0) cc_final: 0.7788 (pt0) REVERT: a 60 GLU cc_start: 0.7505 (tt0) cc_final: 0.7156 (tp30) REVERT: a 61 MET cc_start: 0.7726 (tpp) cc_final: 0.7409 (tpp) REVERT: a 84 HIS cc_start: 0.7995 (OUTLIER) cc_final: 0.7432 (m170) REVERT: a 174 MET cc_start: 0.6369 (ptm) cc_final: 0.5468 (mpp) REVERT: a 197 LEU cc_start: 0.7178 (pt) cc_final: 0.6297 (pt) REVERT: a 288 MET cc_start: 0.8846 (mmm) cc_final: 0.8638 (mmm) REVERT: a 294 GLN cc_start: 0.8235 (mm-40) cc_final: 0.7848 (tp40) REVERT: b 122 GLU cc_start: 0.8141 (tp30) cc_final: 0.7455 (tp30) REVERT: b 128 ASN cc_start: 0.8266 (m-40) cc_final: 0.7764 (t0) REVERT: b 174 MET cc_start: 0.6264 (ptm) cc_final: 0.5655 (ptp) REVERT: b 288 MET cc_start: 0.8903 (mmm) cc_final: 0.8428 (mmm) REVERT: c 28 GLU cc_start: 0.8147 (pt0) cc_final: 0.7886 (pt0) REVERT: c 60 GLU cc_start: 0.7446 (tt0) cc_final: 0.7153 (tp30) REVERT: c 122 GLU cc_start: 0.8386 (tp30) cc_final: 0.8156 (tp30) REVERT: c 129 ARG cc_start: 0.8090 (ptp-170) cc_final: 0.7612 (ptp90) REVERT: c 159 ILE cc_start: 0.9494 (mm) cc_final: 0.9280 (mm) REVERT: c 174 MET cc_start: 0.6245 (ptm) cc_final: 0.5784 (ptp) REVERT: c 197 LEU cc_start: 0.6912 (pt) cc_final: 0.6346 (pt) REVERT: c 288 MET cc_start: 0.8695 (mmm) cc_final: 0.8493 (mmm) REVERT: c 294 GLN cc_start: 0.8334 (mm-40) cc_final: 0.8115 (tp40) REVERT: d 13 LEU cc_start: 0.9037 (mm) cc_final: 0.8750 (mp) REVERT: d 28 GLU cc_start: 0.8195 (pt0) cc_final: 0.7874 (pt0) REVERT: d 174 MET cc_start: 0.6436 (ptm) cc_final: 0.5451 (mpp) REVERT: e 13 LEU cc_start: 0.9188 (mm) cc_final: 0.8873 (mp) REVERT: e 28 GLU cc_start: 0.7884 (pt0) cc_final: 0.7483 (pt0) REVERT: e 174 MET cc_start: 0.6014 (ptm) cc_final: 0.5442 (mpp) REVERT: e 197 LEU cc_start: 0.7578 (pt) cc_final: 0.6836 (pt) REVERT: e 243 GLU cc_start: 0.7876 (mt-10) cc_final: 0.7652 (pt0) REVERT: e 288 MET cc_start: 0.8832 (mmm) cc_final: 0.8489 (mmm) REVERT: e 294 GLN cc_start: 0.8248 (mm-40) cc_final: 0.7830 (tp40) REVERT: f 28 GLU cc_start: 0.8195 (pt0) cc_final: 0.7755 (pt0) REVERT: f 128 ASN cc_start: 0.8319 (m-40) cc_final: 0.7884 (t0) REVERT: f 174 MET cc_start: 0.6343 (ptm) cc_final: 0.6033 (ptp) REVERT: f 197 LEU cc_start: 0.7080 (pt) cc_final: 0.6382 (pt) REVERT: f 264 ARG cc_start: 0.7374 (mtp85) cc_final: 0.7077 (mtp85) REVERT: f 294 GLN cc_start: 0.8476 (mm-40) cc_final: 0.8156 (tp40) REVERT: g 28 GLU cc_start: 0.8306 (pt0) cc_final: 0.7435 (mm-30) REVERT: g 82 GLU cc_start: 0.7651 (mm-30) cc_final: 0.7353 (tt0) REVERT: g 92 GLU cc_start: 0.7703 (mm-30) cc_final: 0.7204 (tp30) REVERT: g 129 ARG cc_start: 0.8107 (ptp-170) cc_final: 0.6370 (mmt180) REVERT: g 197 LEU cc_start: 0.7281 (pt) cc_final: 0.6590 (pt) REVERT: g 288 MET cc_start: 0.8825 (mmm) cc_final: 0.8581 (mmm) REVERT: h 15 ARG cc_start: 0.8009 (mmt180) cc_final: 0.7800 (mtp180) REVERT: h 28 GLU cc_start: 0.8213 (pt0) cc_final: 0.7970 (pt0) REVERT: h 38 ARG cc_start: 0.6542 (tpm170) cc_final: 0.6235 (tpt-90) REVERT: h 122 GLU cc_start: 0.8320 (tp30) cc_final: 0.8034 (tp30) REVERT: h 174 MET cc_start: 0.6156 (ptm) cc_final: 0.5354 (mpp) REVERT: h 197 LEU cc_start: 0.7329 (pt) cc_final: 0.6445 (pt) REVERT: i 28 GLU cc_start: 0.8003 (pt0) cc_final: 0.7203 (mm-30) REVERT: i 60 GLU cc_start: 0.7777 (tt0) cc_final: 0.7293 (tp30) REVERT: i 129 ARG cc_start: 0.8438 (ptp-170) cc_final: 0.6797 (mmm-85) REVERT: i 174 MET cc_start: 0.5915 (ptm) cc_final: 0.5439 (mpp) REVERT: i 288 MET cc_start: 0.8898 (mmm) cc_final: 0.8545 (mmm) REVERT: i 294 GLN cc_start: 0.8272 (mm-40) cc_final: 0.7948 (tp40) REVERT: j 28 GLU cc_start: 0.8308 (pt0) cc_final: 0.8026 (pt0) REVERT: j 60 GLU cc_start: 0.7520 (tt0) cc_final: 0.7316 (tp30) REVERT: j 174 MET cc_start: 0.6077 (ptm) cc_final: 0.5613 (mpp) REVERT: j 197 LEU cc_start: 0.7285 (pt) cc_final: 0.6599 (pt) REVERT: j 288 MET cc_start: 0.8626 (mmm) cc_final: 0.8365 (mmt) REVERT: j 294 GLN cc_start: 0.8333 (mm-40) cc_final: 0.7905 (tp40) REVERT: k 84 HIS cc_start: 0.7968 (OUTLIER) cc_final: 0.7434 (m170) REVERT: k 92 GLU cc_start: 0.7393 (mm-30) cc_final: 0.6878 (tp30) REVERT: k 129 ARG cc_start: 0.8348 (ptp-170) cc_final: 0.6584 (mmt180) REVERT: k 174 MET cc_start: 0.5959 (ptm) cc_final: 0.5477 (ptp) REVERT: k 288 MET cc_start: 0.8817 (mmm) cc_final: 0.8600 (mmm) REVERT: l 28 GLU cc_start: 0.8191 (pt0) cc_final: 0.7935 (pt0) REVERT: l 129 ARG cc_start: 0.7916 (ptp-170) cc_final: 0.7698 (ptp90) REVERT: l 174 MET cc_start: 0.6453 (ptm) cc_final: 0.5854 (mpp) REVERT: l 197 LEU cc_start: 0.7228 (pt) cc_final: 0.6728 (pt) REVERT: l 288 MET cc_start: 0.8539 (mmm) cc_final: 0.8162 (mmm) REVERT: m 28 GLU cc_start: 0.8292 (pt0) cc_final: 0.7679 (mm-30) REVERT: m 60 GLU cc_start: 0.7616 (tt0) cc_final: 0.7226 (tp30) REVERT: m 92 GLU cc_start: 0.7639 (mm-30) cc_final: 0.7277 (tp30) REVERT: m 174 MET cc_start: 0.5788 (ptm) cc_final: 0.5400 (ptp) REVERT: m 197 LEU cc_start: 0.6836 (pt) cc_final: 0.6417 (pt) REVERT: m 288 MET cc_start: 0.8644 (mmm) cc_final: 0.8310 (mmm) REVERT: n 28 GLU cc_start: 0.8255 (pt0) cc_final: 0.7953 (pt0) REVERT: n 174 MET cc_start: 0.6156 (ptm) cc_final: 0.5572 (ptp) REVERT: n 197 LEU cc_start: 0.7581 (pt) cc_final: 0.6842 (pt) REVERT: n 294 GLN cc_start: 0.8277 (mm-40) cc_final: 0.7936 (tp40) REVERT: o 28 GLU cc_start: 0.8048 (pt0) cc_final: 0.7254 (mm-30) REVERT: o 82 GLU cc_start: 0.7910 (mm-30) cc_final: 0.7360 (tp30) REVERT: o 84 HIS cc_start: 0.7864 (OUTLIER) cc_final: 0.7411 (m170) REVERT: o 92 GLU cc_start: 0.7334 (mm-30) cc_final: 0.6974 (tp30) REVERT: o 174 MET cc_start: 0.6412 (ptm) cc_final: 0.6063 (ptp) REVERT: o 197 LEU cc_start: 0.7147 (pt) cc_final: 0.6522 (pt) REVERT: o 294 GLN cc_start: 0.8252 (mm-40) cc_final: 0.7943 (tp40) outliers start: 41 outliers final: 26 residues processed: 2950 average time/residue: 0.9147 time to fit residues: 4475.1077 Evaluate side-chains 1384 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 30 poor density : 1354 time to evaluate : 8.010 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 HIS Chi-restraints excluded: chain D residue 84 HIS Chi-restraints excluded: chain E residue 84 HIS Chi-restraints excluded: chain G residue 84 HIS Chi-restraints excluded: chain H residue 84 HIS Chi-restraints excluded: chain I residue 84 HIS Chi-restraints excluded: chain J residue 84 HIS Chi-restraints excluded: chain K residue 84 HIS Chi-restraints excluded: chain N residue 84 HIS Chi-restraints excluded: chain O residue 84 HIS Chi-restraints excluded: chain R residue 84 HIS Chi-restraints excluded: chain S residue 84 HIS Chi-restraints excluded: chain T residue 84 HIS Chi-restraints excluded: chain U residue 84 HIS Chi-restraints excluded: chain W residue 84 HIS Chi-restraints excluded: chain X residue 84 HIS Chi-restraints excluded: chain Y residue 84 HIS Chi-restraints excluded: chain a residue 84 HIS Chi-restraints excluded: chain b residue 84 HIS Chi-restraints excluded: chain c residue 84 HIS Chi-restraints excluded: chain d residue 84 HIS Chi-restraints excluded: chain e residue 84 HIS Chi-restraints excluded: chain f residue 84 HIS Chi-restraints excluded: chain g residue 84 HIS Chi-restraints excluded: chain h residue 84 HIS Chi-restraints excluded: chain i residue 84 HIS Chi-restraints excluded: chain k residue 84 HIS Chi-restraints excluded: chain l residue 84 HIS Chi-restraints excluded: chain m residue 84 HIS Chi-restraints excluded: chain o residue 84 HIS Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 1038 optimal weight: 0.0970 chunk 932 optimal weight: 5.9990 chunk 517 optimal weight: 0.9990 chunk 318 optimal weight: 3.9990 chunk 628 optimal weight: 6.9990 chunk 498 optimal weight: 6.9990 chunk 964 optimal weight: 1.9990 chunk 373 optimal weight: 6.9990 chunk 586 optimal weight: 1.9990 chunk 717 optimal weight: 6.9990 chunk 1116 optimal weight: 5.9990 overall best weight: 1.8186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 26 ASN ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 248 ASN A 298 ASN B 4 ASN B 26 ASN ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 248 ASN B 298 ASN C 26 ASN C 55 GLN ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 ASN C 248 ASN C 298 ASN D 4 ASN D 26 ASN D 37 ASN ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 ASN D 248 ASN D 298 ASN E 4 ASN E 67 GLN ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 248 ASN E 298 ASN F 5 HIS F 26 ASN ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 248 ASN F 298 ASN G 26 ASN ** G 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 248 ASN G 298 ASN ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 26 ASN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 248 ASN H 298 ASN I 5 HIS I 26 ASN ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 248 ASN I 298 ASN J 5 HIS J 26 ASN ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 298 ASN ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 248 ASN K 298 ASN L 4 ASN L 5 HIS L 26 ASN ** L 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 248 ASN L 298 ASN M 26 ASN ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 248 ASN N 4 ASN ** N 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** N 26 ASN ** N 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 248 ASN N 298 ASN O 26 ASN O 37 ASN ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 248 ASN O 298 ASN P 26 ASN ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 248 ASN ** Q 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** Q 26 ASN ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 248 ASN Q 298 ASN ** R 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** R 26 ASN R 37 ASN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 248 ASN R 298 ASN S 4 ASN S 5 HIS ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 248 ASN T 5 HIS T 26 ASN ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 248 ASN T 298 ASN U 5 HIS U 26 ASN ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 298 ASN V 5 HIS V 26 ASN V 74 GLN ** V 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 248 ASN V 298 ASN W 26 ASN ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 248 ASN W 298 ASN X 5 HIS X 26 ASN X 67 GLN ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 248 ASN X 298 ASN Y 26 ASN ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 248 ASN Y 298 ASN Z 5 HIS Z 26 ASN ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 240 ASN Z 248 ASN Z 298 ASN a 55 GLN ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 162 ASN a 248 ASN a 298 ASN b 5 HIS ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 298 ASN c 26 ASN c 37 ASN ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 248 ASN c 298 ASN d 26 ASN ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 298 ASN e 4 ASN e 5 HIS e 26 ASN ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 248 ASN e 298 ASN f 26 ASN f 65 ASN ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 248 ASN g 4 ASN g 5 HIS g 26 ASN g 37 ASN ** g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 248 ASN g 298 ASN h 5 HIS h 26 ASN h 65 ASN h 67 GLN ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 248 ASN i 26 ASN i 37 ASN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 248 ASN i 298 ASN j 5 HIS j 26 ASN j 65 ASN ** j 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 248 ASN k 4 ASN ** k 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** k 26 ASN k 37 ASN ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** k 244 HIS k 248 ASN k 298 ASN l 26 ASN ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 248 ASN ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 248 ASN m 298 ASN n 26 ASN ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 248 ASN o 26 ASN o 37 ASN ** o 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 248 ASN Total number of N/Q/H flips: 150 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7687 moved from start: 0.3463 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 93439 Z= 0.223 Angle : 0.756 11.879 126075 Z= 0.392 Chirality : 0.042 0.392 14965 Planarity : 0.004 0.064 17097 Dihedral : 7.927 61.430 13057 Min Nonbonded Distance : 2.048 Molprobity Statistics. All-atom Clashscore : 18.03 Ramachandran Plot: Outliers : 0.33 % Allowed : 9.16 % Favored : 90.50 % Rotamer: Outliers : 3.01 % Allowed : 8.68 % Favored : 88.31 % 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: -0.90 (0.07), residues: 12300 helix: 0.79 (0.05), residues: 8036 sheet: -2.72 (0.19), residues: 410 loop : -3.47 (0.10), residues: 3854 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.014 0.002 HIS N 5 PHE 0.014 0.002 PHE h 157 TYR 0.007 0.001 TYR P 142 ARG 0.008 0.001 ARG i 262 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 2023 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 301 poor density : 1722 time to evaluate : 7.997 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 MET cc_start: 0.8191 (mtt) cc_final: 0.7822 (mtp) REVERT: A 77 GLU cc_start: 0.7599 (mt-10) cc_final: 0.7224 (tm-30) REVERT: A 174 MET cc_start: 0.6002 (ptm) cc_final: 0.5592 (mpp) REVERT: A 254 GLU cc_start: 0.8428 (OUTLIER) cc_final: 0.8036 (tt0) REVERT: A 288 MET cc_start: 0.8883 (mmm) cc_final: 0.8378 (mmm) REVERT: B 10 LEU cc_start: 0.8375 (mt) cc_final: 0.7801 (mp) REVERT: B 27 MET cc_start: 0.8456 (mtt) cc_final: 0.8126 (mtp) REVERT: B 28 GLU cc_start: 0.7851 (pt0) cc_final: 0.7475 (pt0) REVERT: B 30 LEU cc_start: 0.8971 (tt) cc_final: 0.8459 (tp) REVERT: B 77 GLU cc_start: 0.7898 (mt-10) cc_final: 0.6984 (tm-30) REVERT: B 174 MET cc_start: 0.5634 (ptm) cc_final: 0.5391 (mpp) REVERT: B 294 GLN cc_start: 0.8247 (mm-40) cc_final: 0.7754 (tp40) REVERT: C 27 MET cc_start: 0.8500 (mtt) cc_final: 0.8071 (mtp) REVERT: C 28 GLU cc_start: 0.7893 (pt0) cc_final: 0.7537 (pt0) REVERT: C 77 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7352 (tm-30) REVERT: C 174 MET cc_start: 0.6100 (ptm) cc_final: 0.5541 (ptp) REVERT: C 294 GLN cc_start: 0.8150 (mm-40) cc_final: 0.7753 (tp40) REVERT: D 27 MET cc_start: 0.8435 (mtt) cc_final: 0.8144 (mmm) REVERT: D 28 GLU cc_start: 0.7939 (pt0) cc_final: 0.7633 (pt0) REVERT: D 77 GLU cc_start: 0.7758 (mt-10) cc_final: 0.7054 (tm-30) REVERT: D 92 GLU cc_start: 0.7511 (mt-10) cc_final: 0.7255 (mt-10) REVERT: D 121 ASP cc_start: 0.8624 (m-30) cc_final: 0.8315 (m-30) REVERT: D 144 VAL cc_start: 0.8388 (t) cc_final: 0.8123 (t) REVERT: D 174 MET cc_start: 0.6144 (ptm) cc_final: 0.5714 (mpp) REVERT: D 288 MET cc_start: 0.8917 (mmm) cc_final: 0.8680 (mmm) REVERT: D 294 GLN cc_start: 0.8139 (tp40) cc_final: 0.7840 (tp40) REVERT: E 14 ASN cc_start: 0.8615 (m-40) cc_final: 0.8308 (m-40) REVERT: E 28 GLU cc_start: 0.7819 (pt0) cc_final: 0.7604 (pt0) REVERT: E 50 GLU cc_start: 0.8364 (mm-30) cc_final: 0.7763 (mm-30) REVERT: E 122 GLU cc_start: 0.8053 (tp30) cc_final: 0.7837 (tp30) REVERT: E 254 GLU cc_start: 0.8142 (OUTLIER) cc_final: 0.7858 (tm-30) REVERT: F 27 MET cc_start: 0.8296 (mtt) cc_final: 0.7923 (mtp) REVERT: F 28 GLU cc_start: 0.7900 (pt0) cc_final: 0.7530 (pt0) REVERT: F 60 GLU cc_start: 0.7456 (tt0) cc_final: 0.7184 (tp30) REVERT: F 159 ILE cc_start: 0.9240 (mm) cc_final: 0.8833 (tt) REVERT: F 174 MET cc_start: 0.5825 (ptm) cc_final: 0.5588 (ptp) REVERT: F 294 GLN cc_start: 0.8062 (tp40) cc_final: 0.7307 (tp40) REVERT: G 28 GLU cc_start: 0.7741 (pt0) cc_final: 0.7368 (pt0) REVERT: G 30 LEU cc_start: 0.9117 (tt) cc_final: 0.8726 (tp) REVERT: G 60 GLU cc_start: 0.7454 (tt0) cc_final: 0.6999 (tp30) REVERT: G 77 GLU cc_start: 0.7751 (mm-30) cc_final: 0.7441 (tm-30) REVERT: G 174 MET cc_start: 0.6184 (ptm) cc_final: 0.5973 (mpp) REVERT: H 5 HIS cc_start: 0.7248 (t-170) cc_final: 0.6991 (t-170) REVERT: H 28 GLU cc_start: 0.7955 (pt0) cc_final: 0.7621 (pt0) REVERT: H 60 GLU cc_start: 0.7524 (tt0) cc_final: 0.7180 (tp30) REVERT: H 144 VAL cc_start: 0.8320 (t) cc_final: 0.8049 (t) REVERT: H 174 MET cc_start: 0.6418 (ptm) cc_final: 0.5460 (mpp) REVERT: H 288 MET cc_start: 0.8842 (mmm) cc_final: 0.8405 (mmm) REVERT: I 27 MET cc_start: 0.8536 (mtt) cc_final: 0.8209 (mtp) REVERT: I 28 GLU cc_start: 0.8027 (pt0) cc_final: 0.7472 (pt0) REVERT: I 36 ILE cc_start: 0.8938 (mt) cc_final: 0.8664 (mm) REVERT: I 84 HIS cc_start: 0.7657 (OUTLIER) cc_final: 0.7357 (t-90) REVERT: I 144 VAL cc_start: 0.8384 (t) cc_final: 0.8142 (t) REVERT: I 159 ILE cc_start: 0.9391 (OUTLIER) cc_final: 0.9034 (tt) REVERT: I 174 MET cc_start: 0.6122 (ptm) cc_final: 0.5394 (ptp) REVERT: I 294 GLN cc_start: 0.8241 (tp40) cc_final: 0.7424 (tp40) REVERT: J 121 ASP cc_start: 0.8717 (m-30) cc_final: 0.8498 (m-30) REVERT: J 128 ASN cc_start: 0.8456 (m-40) cc_final: 0.8065 (t0) REVERT: J 174 MET cc_start: 0.6088 (ptm) cc_final: 0.5714 (ptp) REVERT: J 288 MET cc_start: 0.8846 (mmm) cc_final: 0.8185 (mmm) REVERT: J 294 GLN cc_start: 0.8381 (tp40) cc_final: 0.8065 (tp40) REVERT: K 28 GLU cc_start: 0.7954 (pt0) cc_final: 0.7602 (pt0) REVERT: K 77 GLU cc_start: 0.7885 (mt-10) cc_final: 0.7210 (tm-30) REVERT: K 174 MET cc_start: 0.5800 (ptm) cc_final: 0.5348 (mpp) REVERT: K 288 MET cc_start: 0.8911 (mmm) cc_final: 0.8512 (mmm) REVERT: K 294 GLN cc_start: 0.8150 (mm-40) cc_final: 0.7117 (tm-30) REVERT: L 27 MET cc_start: 0.8392 (mtt) cc_final: 0.8013 (mtp) REVERT: L 28 GLU cc_start: 0.7861 (pt0) cc_final: 0.7610 (pt0) REVERT: L 61 MET cc_start: 0.7239 (ttm) cc_final: 0.6985 (ttm) REVERT: L 268 MET cc_start: 0.8632 (mtt) cc_final: 0.8374 (mtt) REVERT: L 294 GLN cc_start: 0.8108 (mm-40) cc_final: 0.7709 (tp40) REVERT: M 27 MET cc_start: 0.8093 (mtt) cc_final: 0.7785 (mtp) REVERT: M 28 GLU cc_start: 0.7819 (pt0) cc_final: 0.7380 (pt0) REVERT: M 30 LEU cc_start: 0.9092 (tt) cc_final: 0.8801 (tp) REVERT: M 77 GLU cc_start: 0.7866 (mt-10) cc_final: 0.7210 (tm-30) REVERT: M 122 GLU cc_start: 0.7974 (tp30) cc_final: 0.7774 (tp30) REVERT: M 174 MET cc_start: 0.5778 (ptm) cc_final: 0.5572 (ptp) REVERT: M 288 MET cc_start: 0.8728 (mmm) cc_final: 0.8386 (mmm) REVERT: M 294 GLN cc_start: 0.7952 (mm-40) cc_final: 0.7456 (tp40) REVERT: N 28 GLU cc_start: 0.7870 (pt0) cc_final: 0.7592 (pt0) REVERT: N 61 MET cc_start: 0.7198 (ttm) cc_final: 0.6938 (ttm) REVERT: N 174 MET cc_start: 0.6137 (ptm) cc_final: 0.5547 (mpp) REVERT: N 288 MET cc_start: 0.8936 (mmm) cc_final: 0.8610 (mmm) REVERT: N 294 GLN cc_start: 0.8285 (mm-40) cc_final: 0.7706 (tm-30) REVERT: O 5 HIS cc_start: 0.6861 (t-170) cc_final: 0.6587 (t-170) REVERT: O 28 GLU cc_start: 0.7963 (pt0) cc_final: 0.7547 (pt0) REVERT: O 60 GLU cc_start: 0.7290 (OUTLIER) cc_final: 0.6766 (tp30) REVERT: O 121 ASP cc_start: 0.8798 (m-30) cc_final: 0.8570 (t0) REVERT: O 183 GLU cc_start: 0.6802 (pm20) cc_final: 0.6272 (tm-30) REVERT: O 294 GLN cc_start: 0.8183 (mm-40) cc_final: 0.7463 (tm-30) REVERT: P 27 MET cc_start: 0.8493 (mtt) cc_final: 0.8261 (mtp) REVERT: P 288 MET cc_start: 0.8948 (mmm) cc_final: 0.8699 (mmm) REVERT: P 294 GLN cc_start: 0.8265 (tp40) cc_final: 0.7467 (tp40) REVERT: Q 28 GLU cc_start: 0.8222 (pt0) cc_final: 0.7682 (pt0) REVERT: Q 60 GLU cc_start: 0.7742 (tt0) cc_final: 0.7154 (tp30) REVERT: Q 77 GLU cc_start: 0.7909 (mt-10) cc_final: 0.7257 (tm-30) REVERT: Q 122 GLU cc_start: 0.8113 (tp30) cc_final: 0.7870 (tp30) REVERT: Q 288 MET cc_start: 0.8829 (mmm) cc_final: 0.8603 (mmm) REVERT: R 27 MET cc_start: 0.8025 (mtp) cc_final: 0.7800 (mmm) REVERT: R 28 GLU cc_start: 0.7891 (pt0) cc_final: 0.7669 (pt0) REVERT: R 60 GLU cc_start: 0.7578 (tt0) cc_final: 0.7161 (tp30) REVERT: R 84 HIS cc_start: 0.7920 (OUTLIER) cc_final: 0.7394 (t-170) REVERT: R 92 GLU cc_start: 0.7657 (mm-30) cc_final: 0.7079 (mm-30) REVERT: R 122 GLU cc_start: 0.7898 (tp30) cc_final: 0.7538 (tp30) REVERT: R 144 VAL cc_start: 0.8423 (t) cc_final: 0.8107 (t) REVERT: R 174 MET cc_start: 0.5644 (ptm) cc_final: 0.5345 (mpp) REVERT: R 254 GLU cc_start: 0.8129 (OUTLIER) cc_final: 0.7511 (tt0) REVERT: R 288 MET cc_start: 0.9118 (mmm) cc_final: 0.8704 (mmm) REVERT: R 294 GLN cc_start: 0.8265 (tp40) cc_final: 0.7575 (tp40) REVERT: S 27 MET cc_start: 0.8363 (mtt) cc_final: 0.8083 (mtp) REVERT: S 28 GLU cc_start: 0.7885 (pt0) cc_final: 0.7651 (pt0) REVERT: S 122 GLU cc_start: 0.8193 (tp30) cc_final: 0.7787 (tp30) REVERT: S 174 MET cc_start: 0.5841 (ptm) cc_final: 0.5551 (mpp) REVERT: S 254 GLU cc_start: 0.8344 (OUTLIER) cc_final: 0.8066 (tt0) REVERT: S 268 MET cc_start: 0.8091 (mtm) cc_final: 0.7874 (mtm) REVERT: S 288 MET cc_start: 0.8859 (mmm) cc_final: 0.8582 (mmm) REVERT: S 294 GLN cc_start: 0.8237 (tp40) cc_final: 0.7379 (tp40) REVERT: T 27 MET cc_start: 0.8429 (mtt) cc_final: 0.8172 (mtp) REVERT: T 28 GLU cc_start: 0.7977 (pt0) cc_final: 0.7760 (pt0) REVERT: T 60 GLU cc_start: 0.7648 (tt0) cc_final: 0.7120 (tp30) REVERT: T 61 MET cc_start: 0.5282 (ttt) cc_final: 0.4940 (ttm) REVERT: T 77 GLU cc_start: 0.8171 (mm-30) cc_final: 0.7360 (tm-30) REVERT: T 144 VAL cc_start: 0.8370 (t) cc_final: 0.8026 (t) REVERT: T 174 MET cc_start: 0.6247 (ptm) cc_final: 0.5421 (ptp) REVERT: T 254 GLU cc_start: 0.8512 (OUTLIER) cc_final: 0.8167 (tt0) REVERT: T 294 GLN cc_start: 0.8288 (tp40) cc_final: 0.7947 (tp40) REVERT: U 10 LEU cc_start: 0.8195 (mt) cc_final: 0.7674 (mp) REVERT: U 27 MET cc_start: 0.8346 (mtt) cc_final: 0.8036 (mtp) REVERT: U 28 GLU cc_start: 0.7910 (pt0) cc_final: 0.7531 (pt0) REVERT: U 144 VAL cc_start: 0.8220 (t) cc_final: 0.7876 (t) REVERT: U 174 MET cc_start: 0.5797 (ptm) cc_final: 0.5033 (mpp) REVERT: U 197 LEU cc_start: 0.7259 (pt) cc_final: 0.6831 (pt) REVERT: U 272 MET cc_start: 0.8334 (tpp) cc_final: 0.8019 (tpp) REVERT: U 294 GLN cc_start: 0.8188 (mm-40) cc_final: 0.7648 (tm-30) REVERT: V 10 LEU cc_start: 0.8445 (mt) cc_final: 0.8191 (mp) REVERT: V 28 GLU cc_start: 0.7932 (pt0) cc_final: 0.7513 (pt0) REVERT: V 53 ARG cc_start: 0.7960 (mtt180) cc_final: 0.7497 (tmt170) REVERT: V 60 GLU cc_start: 0.7614 (tt0) cc_final: 0.7217 (tp30) REVERT: V 92 GLU cc_start: 0.7651 (mm-30) cc_final: 0.6865 (mm-30) REVERT: V 174 MET cc_start: 0.6031 (ptm) cc_final: 0.5237 (mpp) REVERT: W 28 GLU cc_start: 0.7824 (pt0) cc_final: 0.7495 (pt0) REVERT: W 243 GLU cc_start: 0.7305 (pt0) cc_final: 0.7008 (pt0) REVERT: W 294 GLN cc_start: 0.8282 (tp40) cc_final: 0.7760 (tp40) REVERT: X 53 ARG cc_start: 0.8034 (mtt180) cc_final: 0.7352 (tmt170) REVERT: X 174 MET cc_start: 0.6056 (ptm) cc_final: 0.5558 (ptp) REVERT: X 254 GLU cc_start: 0.8504 (OUTLIER) cc_final: 0.8253 (tp30) REVERT: X 288 MET cc_start: 0.8989 (mmm) cc_final: 0.8411 (mmm) REVERT: X 294 GLN cc_start: 0.8198 (mm-40) cc_final: 0.7658 (tm-30) REVERT: Y 174 MET cc_start: 0.6002 (ptm) cc_final: 0.5132 (mpp) REVERT: Y 197 LEU cc_start: 0.7248 (pt) cc_final: 0.6455 (pt) REVERT: Y 272 MET cc_start: 0.8285 (tpp) cc_final: 0.8013 (tpp) REVERT: Y 288 MET cc_start: 0.8900 (mmm) cc_final: 0.8518 (mmm) REVERT: Y 294 GLN cc_start: 0.8435 (mm-40) cc_final: 0.7744 (tp40) REVERT: Z 27 MET cc_start: 0.8512 (mtt) cc_final: 0.8218 (mtp) REVERT: Z 28 GLU cc_start: 0.8036 (pt0) cc_final: 0.7714 (pt0) REVERT: Z 30 LEU cc_start: 0.8899 (tt) cc_final: 0.8680 (tt) REVERT: Z 53 ARG cc_start: 0.8057 (mtt180) cc_final: 0.7574 (tmt170) REVERT: Z 92 GLU cc_start: 0.7805 (mm-30) cc_final: 0.7286 (mm-30) REVERT: Z 128 ASN cc_start: 0.8485 (m-40) cc_final: 0.8046 (m110) REVERT: Z 144 VAL cc_start: 0.8329 (t) cc_final: 0.8007 (t) REVERT: Z 174 MET cc_start: 0.6269 (ptm) cc_final: 0.5916 (ptp) REVERT: Z 254 GLU cc_start: 0.8600 (OUTLIER) cc_final: 0.8293 (tt0) REVERT: Z 294 GLN cc_start: 0.7999 (mm-40) cc_final: 0.7621 (tp40) REVERT: a 27 MET cc_start: 0.8370 (mtt) cc_final: 0.7983 (mtp) REVERT: a 28 GLU cc_start: 0.7979 (pt0) cc_final: 0.7584 (pt0) REVERT: a 60 GLU cc_start: 0.7684 (tt0) cc_final: 0.7092 (tp30) REVERT: a 144 VAL cc_start: 0.8248 (t) cc_final: 0.7941 (t) REVERT: a 174 MET cc_start: 0.6139 (ptm) cc_final: 0.5322 (mpp) REVERT: a 272 MET cc_start: 0.7953 (tpp) cc_final: 0.7705 (tpp) REVERT: a 288 MET cc_start: 0.8944 (mmm) cc_final: 0.8589 (mmm) REVERT: a 294 GLN cc_start: 0.8128 (mm-40) cc_final: 0.7429 (tm-30) REVERT: b 27 MET cc_start: 0.8298 (mtp) cc_final: 0.7949 (mtp) REVERT: b 92 GLU cc_start: 0.7532 (mm-30) cc_final: 0.6975 (mm-30) REVERT: b 128 ASN cc_start: 0.8063 (m-40) cc_final: 0.7385 (t0) REVERT: b 294 GLN cc_start: 0.8060 (tp40) cc_final: 0.7371 (tp40) REVERT: c 28 GLU cc_start: 0.7881 (pt0) cc_final: 0.7454 (pt0) REVERT: c 144 VAL cc_start: 0.8398 (t) cc_final: 0.8130 (t) REVERT: c 159 ILE cc_start: 0.9366 (mm) cc_final: 0.8895 (tt) REVERT: c 174 MET cc_start: 0.6034 (ptm) cc_final: 0.5561 (ptp) REVERT: c 272 MET cc_start: 0.8251 (tpp) cc_final: 0.8042 (tpp) REVERT: c 288 MET cc_start: 0.8890 (mmm) cc_final: 0.8422 (mmm) REVERT: c 294 GLN cc_start: 0.8285 (mm-40) cc_final: 0.7623 (tm-30) REVERT: d 27 MET cc_start: 0.8403 (mtt) cc_final: 0.8076 (mtp) REVERT: d 28 GLU cc_start: 0.7911 (pt0) cc_final: 0.7556 (pt0) REVERT: d 60 GLU cc_start: 0.7585 (tt0) cc_final: 0.7116 (tp30) REVERT: d 92 GLU cc_start: 0.7729 (mm-30) cc_final: 0.7364 (mt-10) REVERT: d 174 MET cc_start: 0.6366 (ptm) cc_final: 0.5850 (mpp) REVERT: d 197 LEU cc_start: 0.7098 (pt) cc_final: 0.6368 (pt) REVERT: d 294 GLN cc_start: 0.8365 (tp40) cc_final: 0.7850 (tp40) REVERT: e 28 GLU cc_start: 0.7810 (pt0) cc_final: 0.7433 (pt0) REVERT: e 174 MET cc_start: 0.6175 (ptm) cc_final: 0.5269 (mpp) REVERT: e 288 MET cc_start: 0.8906 (mmm) cc_final: 0.8447 (mmm) REVERT: f 53 ARG cc_start: 0.7888 (mtt180) cc_final: 0.7341 (tmt170) REVERT: f 61 MET cc_start: 0.5701 (ttt) cc_final: 0.5344 (ttt) REVERT: f 128 ASN cc_start: 0.8300 (m-40) cc_final: 0.7923 (t0) REVERT: f 174 MET cc_start: 0.6214 (ptm) cc_final: 0.5816 (ptp) REVERT: f 254 GLU cc_start: 0.8443 (OUTLIER) cc_final: 0.8006 (pt0) REVERT: g 28 GLU cc_start: 0.7994 (pt0) cc_final: 0.7709 (pt0) REVERT: g 30 LEU cc_start: 0.8992 (tt) cc_final: 0.8791 (tp) REVERT: g 92 GLU cc_start: 0.7346 (mm-30) cc_final: 0.6664 (tp30) REVERT: g 144 VAL cc_start: 0.8362 (t) cc_final: 0.8042 (t) REVERT: g 288 MET cc_start: 0.8980 (mmm) cc_final: 0.8701 (mmm) REVERT: g 294 GLN cc_start: 0.8212 (tp40) cc_final: 0.7455 (tp40) REVERT: h 27 MET cc_start: 0.8342 (mtt) cc_final: 0.7874 (mtp) REVERT: h 28 GLU cc_start: 0.8151 (pt0) cc_final: 0.7757 (pt0) REVERT: h 38 ARG cc_start: 0.6570 (tpm170) cc_final: 0.6183 (tpt-90) REVERT: h 77 GLU cc_start: 0.6254 (tm-30) cc_final: 0.5919 (tm-30) REVERT: h 92 GLU cc_start: 0.7806 (mt-10) cc_final: 0.7479 (mt-10) REVERT: h 122 GLU cc_start: 0.8232 (tp30) cc_final: 0.7861 (tp30) REVERT: h 174 MET cc_start: 0.5842 (ptm) cc_final: 0.5546 (mpp) REVERT: h 254 GLU cc_start: 0.8282 (OUTLIER) cc_final: 0.8068 (tm-30) REVERT: h 288 MET cc_start: 0.8692 (mmm) cc_final: 0.8237 (mmt) REVERT: h 294 GLN cc_start: 0.8499 (tp40) cc_final: 0.8077 (tp40) REVERT: i 28 GLU cc_start: 0.7927 (pt0) cc_final: 0.7387 (mm-30) REVERT: i 272 MET cc_start: 0.8297 (tpp) cc_final: 0.7989 (tpp) REVERT: i 288 MET cc_start: 0.8981 (mmm) cc_final: 0.8705 (mmp) REVERT: i 294 GLN cc_start: 0.8179 (mm-40) cc_final: 0.7780 (tp40) REVERT: j 10 LEU cc_start: 0.8569 (mt) cc_final: 0.8214 (mp) REVERT: j 27 MET cc_start: 0.8389 (mtt) cc_final: 0.8168 (mtp) REVERT: j 28 GLU cc_start: 0.8204 (pt0) cc_final: 0.7798 (pt0) REVERT: j 53 ARG cc_start: 0.7947 (mtt180) cc_final: 0.7473 (tmt170) REVERT: j 60 GLU cc_start: 0.7626 (tt0) cc_final: 0.7060 (tp30) REVERT: j 92 GLU cc_start: 0.7728 (mm-30) cc_final: 0.6743 (mm-30) REVERT: j 174 MET cc_start: 0.6336 (ptm) cc_final: 0.5870 (mpp) REVERT: j 288 MET cc_start: 0.8690 (mmm) cc_final: 0.8347 (mmt) REVERT: j 294 GLN cc_start: 0.8318 (mm-40) cc_final: 0.7856 (tm-30) REVERT: k 28 GLU cc_start: 0.7975 (pt0) cc_final: 0.7624 (pt0) REVERT: k 30 LEU cc_start: 0.8999 (tt) cc_final: 0.8748 (tp) REVERT: k 144 VAL cc_start: 0.8214 (t) cc_final: 0.7777 (t) REVERT: k 157 PHE cc_start: 0.7845 (m-10) cc_final: 0.7624 (m-10) REVERT: k 174 MET cc_start: 0.5893 (ptm) cc_final: 0.5490 (ptp) REVERT: k 288 MET cc_start: 0.8970 (mmm) cc_final: 0.8579 (mmm) REVERT: k 294 GLN cc_start: 0.8301 (tp40) cc_final: 0.7689 (tp40) REVERT: l 15 ARG cc_start: 0.8332 (mmt180) cc_final: 0.7982 (mtp180) REVERT: l 28 GLU cc_start: 0.7884 (pt0) cc_final: 0.7603 (pt0) REVERT: l 53 ARG cc_start: 0.7824 (mtt180) cc_final: 0.7448 (tmt170) REVERT: l 174 MET cc_start: 0.6085 (ptm) cc_final: 0.5739 (mpp) REVERT: l 254 GLU cc_start: 0.8282 (OUTLIER) cc_final: 0.7941 (tt0) REVERT: l 288 MET cc_start: 0.8687 (mmm) cc_final: 0.8444 (mmm) REVERT: m 28 GLU cc_start: 0.8061 (pt0) cc_final: 0.7743 (mm-30) REVERT: m 92 GLU cc_start: 0.7343 (mm-30) cc_final: 0.6804 (tp30) REVERT: m 174 MET cc_start: 0.5581 (ptm) cc_final: 0.5343 (mpp) REVERT: m 288 MET cc_start: 0.8815 (mmm) cc_final: 0.8505 (mmp) REVERT: n 28 GLU cc_start: 0.8158 (pt0) cc_final: 0.7797 (pt0) REVERT: n 30 LEU cc_start: 0.9007 (tt) cc_final: 0.8648 (tp) REVERT: n 53 ARG cc_start: 0.8080 (mtt180) cc_final: 0.7505 (tmt170) REVERT: n 92 GLU cc_start: 0.7633 (mm-30) cc_final: 0.7326 (mm-30) REVERT: n 121 ASP cc_start: 0.8767 (m-30) cc_final: 0.8383 (t0) REVERT: n 144 VAL cc_start: 0.8287 (t) cc_final: 0.7969 (t) REVERT: n 174 MET cc_start: 0.5797 (ptm) cc_final: 0.5012 (mpp) REVERT: n 294 GLN cc_start: 0.8206 (mm-40) cc_final: 0.7582 (tp40) REVERT: o 28 GLU cc_start: 0.7873 (pt0) cc_final: 0.7504 (mm-30) REVERT: o 30 LEU cc_start: 0.8956 (tt) cc_final: 0.8680 (tp) REVERT: o 122 GLU cc_start: 0.6192 (mm-30) cc_final: 0.5891 (mm-30) REVERT: o 272 MET cc_start: 0.8127 (tpp) cc_final: 0.7844 (tpp) REVERT: o 294 GLN cc_start: 0.8130 (mm-40) cc_final: 0.7861 (tp40) outliers start: 301 outliers final: 164 residues processed: 1949 average time/residue: 0.8174 time to fit residues: 2733.3736 Evaluate side-chains 1379 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 178 poor density : 1201 time to evaluate : 7.969 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 HIS Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 254 GLU Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain B residue 254 GLU Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 302 LEU Chi-restraints excluded: chain D residue 84 HIS Chi-restraints excluded: chain D residue 257 THR Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain E residue 84 HIS Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain E residue 299 VAL Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain F residue 84 HIS Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 249 LEU Chi-restraints excluded: chain F residue 299 VAL Chi-restraints excluded: chain F residue 302 LEU Chi-restraints excluded: chain G residue 84 HIS Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 299 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain H residue 84 HIS Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 299 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain I residue 84 HIS Chi-restraints excluded: chain I residue 156 VAL Chi-restraints excluded: chain I residue 159 ILE Chi-restraints excluded: chain I residue 222 ASP Chi-restraints excluded: chain I residue 261 SER Chi-restraints excluded: chain I residue 299 VAL Chi-restraints excluded: chain I residue 302 LEU Chi-restraints excluded: chain J residue 84 HIS Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 299 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 84 HIS Chi-restraints excluded: chain K residue 299 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain L residue 84 HIS Chi-restraints excluded: chain L residue 299 VAL Chi-restraints excluded: chain L residue 302 LEU Chi-restraints excluded: chain M residue 299 VAL Chi-restraints excluded: chain M residue 302 LEU Chi-restraints excluded: chain N residue 84 HIS Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 302 LEU Chi-restraints excluded: chain O residue 60 GLU Chi-restraints excluded: chain O residue 84 HIS Chi-restraints excluded: chain O residue 156 VAL Chi-restraints excluded: chain O residue 299 VAL Chi-restraints excluded: chain O residue 302 LEU Chi-restraints excluded: chain P residue 61 MET Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain P residue 167 ILE Chi-restraints excluded: chain P residue 299 VAL Chi-restraints excluded: chain P residue 302 LEU Chi-restraints excluded: chain Q residue 84 HIS Chi-restraints excluded: chain Q residue 148 THR Chi-restraints excluded: chain Q residue 173 ASP Chi-restraints excluded: chain Q residue 299 VAL Chi-restraints excluded: chain Q residue 302 LEU Chi-restraints excluded: chain R residue 84 HIS Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain R residue 302 LEU Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 254 GLU Chi-restraints excluded: chain S residue 299 VAL Chi-restraints excluded: chain S residue 302 LEU Chi-restraints excluded: chain T residue 84 HIS Chi-restraints excluded: chain T residue 171 ILE Chi-restraints excluded: chain T residue 254 GLU Chi-restraints excluded: chain T residue 299 VAL Chi-restraints excluded: chain T residue 302 LEU Chi-restraints excluded: chain U residue 84 HIS Chi-restraints excluded: chain U residue 222 ASP Chi-restraints excluded: chain U residue 299 VAL Chi-restraints excluded: chain U residue 302 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 302 LEU Chi-restraints excluded: chain W residue 84 HIS Chi-restraints excluded: chain W residue 156 VAL Chi-restraints excluded: chain W residue 167 ILE Chi-restraints excluded: chain W residue 222 ASP Chi-restraints excluded: chain W residue 249 LEU Chi-restraints excluded: chain W residue 299 VAL Chi-restraints excluded: chain W residue 302 LEU Chi-restraints excluded: chain X residue 84 HIS Chi-restraints excluded: chain X residue 254 GLU Chi-restraints excluded: chain X residue 299 VAL Chi-restraints excluded: chain X residue 302 LEU Chi-restraints excluded: chain Y residue 84 HIS Chi-restraints excluded: chain Y residue 171 ILE Chi-restraints excluded: chain Y residue 299 VAL Chi-restraints excluded: chain Y residue 302 LEU Chi-restraints excluded: chain Z residue 84 HIS Chi-restraints excluded: chain Z residue 156 VAL Chi-restraints excluded: chain Z residue 254 GLU Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 302 LEU Chi-restraints excluded: chain a residue 84 HIS Chi-restraints excluded: chain a residue 179 LEU Chi-restraints excluded: chain a residue 299 VAL Chi-restraints excluded: chain a residue 302 LEU Chi-restraints excluded: chain b residue 13 LEU Chi-restraints excluded: chain b residue 84 HIS Chi-restraints excluded: chain b residue 222 ASP Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 302 LEU Chi-restraints excluded: chain c residue 84 HIS Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 299 VAL Chi-restraints excluded: chain c residue 302 LEU Chi-restraints excluded: chain d residue 222 ASP Chi-restraints excluded: chain d residue 249 LEU Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 302 LEU Chi-restraints excluded: chain e residue 84 HIS Chi-restraints excluded: chain e residue 173 ASP Chi-restraints excluded: chain e residue 299 VAL Chi-restraints excluded: chain e residue 302 LEU Chi-restraints excluded: chain f residue 84 HIS Chi-restraints excluded: chain f residue 173 ASP Chi-restraints excluded: chain f residue 222 ASP Chi-restraints excluded: chain f residue 254 GLU Chi-restraints excluded: chain f residue 302 LEU Chi-restraints excluded: chain g residue 84 HIS Chi-restraints excluded: chain g residue 222 ASP Chi-restraints excluded: chain g residue 299 VAL Chi-restraints excluded: chain g residue 302 LEU Chi-restraints excluded: chain h residue 84 HIS Chi-restraints excluded: chain h residue 156 VAL Chi-restraints excluded: chain h residue 254 GLU Chi-restraints excluded: chain h residue 257 THR Chi-restraints excluded: chain h residue 299 VAL Chi-restraints excluded: chain h residue 302 LEU Chi-restraints excluded: chain i residue 84 HIS Chi-restraints excluded: chain i residue 96 GLN Chi-restraints excluded: chain i residue 121 ASP Chi-restraints excluded: chain i residue 302 LEU Chi-restraints excluded: chain j residue 84 HIS Chi-restraints excluded: chain j residue 148 THR Chi-restraints excluded: chain j residue 299 VAL Chi-restraints excluded: chain j residue 302 LEU Chi-restraints excluded: chain k residue 84 HIS Chi-restraints excluded: chain k residue 121 ASP Chi-restraints excluded: chain k residue 156 VAL Chi-restraints excluded: chain k residue 299 VAL Chi-restraints excluded: chain k residue 302 LEU Chi-restraints excluded: chain l residue 84 HIS Chi-restraints excluded: chain l residue 254 GLU Chi-restraints excluded: chain l residue 257 THR Chi-restraints excluded: chain l residue 302 LEU Chi-restraints excluded: chain m residue 10 LEU Chi-restraints excluded: chain m residue 84 HIS Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 299 VAL Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain n residue 61 MET Chi-restraints excluded: chain n residue 179 LEU Chi-restraints excluded: chain n residue 299 VAL Chi-restraints excluded: chain n residue 302 LEU Chi-restraints excluded: chain o residue 84 HIS Chi-restraints excluded: chain o residue 299 VAL Chi-restraints excluded: chain o residue 302 LEU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 620 optimal weight: 6.9990 chunk 346 optimal weight: 0.9980 chunk 929 optimal weight: 7.9990 chunk 760 optimal weight: 6.9990 chunk 308 optimal weight: 10.0000 chunk 1118 optimal weight: 10.0000 chunk 1208 optimal weight: 1.9990 chunk 996 optimal weight: 9.9990 chunk 1109 optimal weight: 10.0000 chunk 381 optimal weight: 7.9990 chunk 897 optimal weight: 9.9990 overall best weight: 4.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 151 ASN ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 291 GLN A 298 ASN B 37 ASN B 96 GLN ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 291 GLN B 298 ASN C 37 ASN C 96 GLN ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 162 ASN C 291 GLN ** D 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 74 GLN D 96 GLN ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 291 GLN ** E 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** E 37 ASN ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 278 ASN E 291 GLN F 5 HIS ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 291 GLN G 5 HIS G 96 GLN ** G 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 291 GLN G 298 ASN H 5 HIS ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 291 GLN I 37 ASN ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 239 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 291 GLN J 37 ASN J 96 GLN ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 291 GLN ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 278 ASN K 291 GLN K 298 ASN L 5 HIS L 96 GLN L 291 GLN L 298 ASN ** M 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 291 GLN N 4 ASN ** N 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 291 GLN ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 291 GLN P 5 HIS ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 291 GLN Q 4 ASN ** Q 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 14 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 37 ASN Q 96 GLN ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 291 GLN ** R 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 291 GLN S 4 ASN S 37 ASN ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 291 GLN T 5 HIS T 37 ASN ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 291 GLN U 128 ASN ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 248 ASN U 291 GLN V 5 HIS V 37 ASN V 65 ASN V 128 ASN ** V 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 291 GLN ** W 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 291 GLN X 5 HIS ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 291 GLN ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 239 GLN Y 291 GLN Z 5 HIS Z 128 ASN ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 291 GLN ** a 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 96 GLN ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 162 ASN a 239 GLN a 278 ASN a 291 GLN b 5 HIS ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 248 ASN b 291 GLN c 96 GLN c 128 ASN ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 291 GLN c 298 ASN ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** d 248 ASN d 291 GLN ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 239 GLN e 298 ASN f 37 ASN f 96 GLN f 103 GLN ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** f 291 GLN ** g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 295 GLN h 37 ASN h 55 GLN ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 162 ASN h 291 GLN ** i 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 239 GLN j 291 GLN k 5 HIS ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 291 GLN m 37 ASN ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 37 ASN ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 291 GLN n 298 ASN ** o 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 103 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7803 moved from start: 0.4643 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.049 93439 Z= 0.316 Angle : 0.730 11.406 126075 Z= 0.385 Chirality : 0.046 0.452 14965 Planarity : 0.004 0.059 17097 Dihedral : 7.382 60.728 13053 Min Nonbonded Distance : 2.087 Molprobity Statistics. All-atom Clashscore : 18.61 Ramachandran Plot: Outliers : 0.28 % Allowed : 9.24 % Favored : 90.47 % Rotamer: Outliers : 3.18 % Allowed : 12.95 % Favored : 83.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.08 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -0.05 (0.08), residues: 12300 helix: 1.68 (0.05), residues: 7913 sheet: -2.42 (0.20), residues: 410 loop : -3.53 (0.10), residues: 3977 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.013 0.002 HIS k 5 PHE 0.019 0.002 PHE f 202 TYR 0.015 0.002 TYR P 142 ARG 0.013 0.001 ARG X 264 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1572 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 318 poor density : 1254 time to evaluate : 8.008 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 27 MET cc_start: 0.8245 (mtt) cc_final: 0.8029 (mtp) REVERT: A 61 MET cc_start: 0.7323 (ttm) cc_final: 0.6118 (ttm) REVERT: A 77 GLU cc_start: 0.7743 (mt-10) cc_final: 0.7229 (tm-30) REVERT: A 92 GLU cc_start: 0.8069 (mt-10) cc_final: 0.7860 (mt-10) REVERT: A 174 MET cc_start: 0.6014 (ptm) cc_final: 0.5516 (ptp) REVERT: A 254 GLU cc_start: 0.8480 (OUTLIER) cc_final: 0.8094 (tt0) REVERT: A 288 MET cc_start: 0.8927 (mmm) cc_final: 0.8384 (mmm) REVERT: A 294 GLN cc_start: 0.8198 (mm-40) cc_final: 0.7658 (tm-30) REVERT: B 28 GLU cc_start: 0.7972 (pt0) cc_final: 0.7551 (pt0) REVERT: B 30 LEU cc_start: 0.8969 (tt) cc_final: 0.8705 (tp) REVERT: B 60 GLU cc_start: 0.7457 (tt0) cc_final: 0.6925 (tp30) REVERT: B 77 GLU cc_start: 0.7877 (mt-10) cc_final: 0.6917 (tm-30) REVERT: C 27 MET cc_start: 0.8378 (mtt) cc_final: 0.8060 (mtp) REVERT: C 28 GLU cc_start: 0.7967 (pt0) cc_final: 0.7588 (pt0) REVERT: C 77 GLU cc_start: 0.8036 (mt-10) cc_final: 0.7376 (tm-30) REVERT: C 174 MET cc_start: 0.6152 (ptm) cc_final: 0.5513 (ptp) REVERT: C 294 GLN cc_start: 0.8164 (mm-40) cc_final: 0.7577 (tm-30) REVERT: D 28 GLU cc_start: 0.8115 (pt0) cc_final: 0.7633 (pt0) REVERT: D 77 GLU cc_start: 0.7858 (mt-10) cc_final: 0.7120 (tm-30) REVERT: D 174 MET cc_start: 0.6108 (ptm) cc_final: 0.5730 (mpp) REVERT: D 294 GLN cc_start: 0.8421 (tp40) cc_final: 0.7880 (tp40) REVERT: E 10 LEU cc_start: 0.8312 (mt) cc_final: 0.7776 (mp) REVERT: E 28 GLU cc_start: 0.7953 (pt0) cc_final: 0.7630 (pt0) REVERT: E 77 GLU cc_start: 0.8150 (mt-10) cc_final: 0.7187 (tm-30) REVERT: E 84 HIS cc_start: 0.8180 (OUTLIER) cc_final: 0.7883 (t-170) REVERT: E 174 MET cc_start: 0.5684 (ptm) cc_final: 0.5032 (mpp) REVERT: E 254 GLU cc_start: 0.8263 (OUTLIER) cc_final: 0.7777 (tp30) REVERT: F 28 GLU cc_start: 0.7955 (pt0) cc_final: 0.7636 (pt0) REVERT: F 60 GLU cc_start: 0.7551 (tt0) cc_final: 0.7334 (tp30) REVERT: F 77 GLU cc_start: 0.8153 (mt-10) cc_final: 0.7389 (tm-30) REVERT: F 174 MET cc_start: 0.5857 (ptm) cc_final: 0.5463 (mpp) REVERT: F 294 GLN cc_start: 0.8419 (tp40) cc_final: 0.7606 (tp40) REVERT: G 27 MET cc_start: 0.8306 (mtt) cc_final: 0.8028 (mtp) REVERT: G 28 GLU cc_start: 0.7891 (pt0) cc_final: 0.7463 (pt0) REVERT: G 30 LEU cc_start: 0.9111 (tt) cc_final: 0.8824 (tp) REVERT: G 35 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.7771 (ttm-80) REVERT: G 60 GLU cc_start: 0.7460 (tt0) cc_final: 0.7081 (tp30) REVERT: G 77 GLU cc_start: 0.8151 (mm-30) cc_final: 0.7491 (tm-30) REVERT: G 174 MET cc_start: 0.6220 (ptm) cc_final: 0.5969 (mpp) REVERT: G 254 GLU cc_start: 0.8448 (OUTLIER) cc_final: 0.8203 (tp30) REVERT: H 5 HIS cc_start: 0.7341 (t70) cc_final: 0.6861 (t-90) REVERT: H 28 GLU cc_start: 0.8017 (pt0) cc_final: 0.7535 (pt0) REVERT: H 60 GLU cc_start: 0.7682 (tt0) cc_final: 0.7254 (tp30) REVERT: H 77 GLU cc_start: 0.7904 (mt-10) cc_final: 0.7194 (tm-30) REVERT: H 92 GLU cc_start: 0.7866 (mt-10) cc_final: 0.7656 (mt-10) REVERT: H 174 MET cc_start: 0.6587 (ptm) cc_final: 0.5435 (mpp) REVERT: H 202 PHE cc_start: 0.5124 (t80) cc_final: 0.4921 (t80) REVERT: I 28 GLU cc_start: 0.7972 (pt0) cc_final: 0.7622 (pt0) REVERT: I 174 MET cc_start: 0.6310 (ptm) cc_final: 0.5190 (mpp) REVERT: I 294 GLN cc_start: 0.8446 (tp40) cc_final: 0.7643 (tp40) REVERT: J 61 MET cc_start: 0.8265 (tpp) cc_final: 0.7940 (tpp) REVERT: J 110 GLN cc_start: 0.7449 (tp40) cc_final: 0.7070 (tm-30) REVERT: J 174 MET cc_start: 0.6232 (ptm) cc_final: 0.5839 (ptp) REVERT: J 288 MET cc_start: 0.8833 (mmm) cc_final: 0.8539 (mmp) REVERT: J 294 GLN cc_start: 0.8446 (tp40) cc_final: 0.7939 (tp40) REVERT: K 5 HIS cc_start: 0.7247 (t-170) cc_final: 0.6436 (t-90) REVERT: K 10 LEU cc_start: 0.8234 (mt) cc_final: 0.7903 (mp) REVERT: K 28 GLU cc_start: 0.7909 (pt0) cc_final: 0.7539 (pt0) REVERT: K 77 GLU cc_start: 0.8061 (mt-10) cc_final: 0.7371 (tm-30) REVERT: K 84 HIS cc_start: 0.8162 (OUTLIER) cc_final: 0.7779 (t-170) REVERT: K 122 GLU cc_start: 0.7958 (tp30) cc_final: 0.7717 (tp30) REVERT: K 174 MET cc_start: 0.5801 (ptm) cc_final: 0.5414 (mpp) REVERT: K 288 MET cc_start: 0.8916 (mmm) cc_final: 0.8131 (mmm) REVERT: K 294 GLN cc_start: 0.8173 (mm-40) cc_final: 0.7209 (tm-30) REVERT: L 28 GLU cc_start: 0.7914 (pt0) cc_final: 0.7660 (pt0) REVERT: L 60 GLU cc_start: 0.7565 (tt0) cc_final: 0.7166 (tp30) REVERT: L 77 GLU cc_start: 0.6539 (tm-30) cc_final: 0.6246 (tm-30) REVERT: L 92 GLU cc_start: 0.7533 (mm-30) cc_final: 0.6911 (mm-30) REVERT: L 294 GLN cc_start: 0.8284 (mm-40) cc_final: 0.7475 (tm-30) REVERT: M 27 MET cc_start: 0.8349 (mtt) cc_final: 0.7981 (mtp) REVERT: M 28 GLU cc_start: 0.7961 (pt0) cc_final: 0.7452 (pt0) REVERT: M 30 LEU cc_start: 0.9162 (tt) cc_final: 0.8898 (tp) REVERT: M 60 GLU cc_start: 0.7498 (tt0) cc_final: 0.7091 (tp30) REVERT: M 77 GLU cc_start: 0.7934 (mt-10) cc_final: 0.7278 (tm-30) REVERT: M 174 MET cc_start: 0.5976 (ptm) cc_final: 0.5728 (ptp) REVERT: M 288 MET cc_start: 0.8760 (mmm) cc_final: 0.8379 (mmm) REVERT: M 294 GLN cc_start: 0.8039 (mm-40) cc_final: 0.7477 (tp40) REVERT: N 28 GLU cc_start: 0.7920 (pt0) cc_final: 0.7649 (pt0) REVERT: N 174 MET cc_start: 0.6100 (ptm) cc_final: 0.5581 (mpp) REVERT: N 288 MET cc_start: 0.8936 (mmm) cc_final: 0.8455 (mmm) REVERT: N 294 GLN cc_start: 0.8390 (mm-40) cc_final: 0.7539 (tm-30) REVERT: O 60 GLU cc_start: 0.7313 (OUTLIER) cc_final: 0.6925 (tp30) REVERT: O 84 HIS cc_start: 0.8141 (OUTLIER) cc_final: 0.7893 (t-170) REVERT: O 183 GLU cc_start: 0.6731 (pm20) cc_final: 0.6339 (tm-30) REVERT: O 294 GLN cc_start: 0.8346 (mm-40) cc_final: 0.7568 (tm-30) REVERT: P 92 GLU cc_start: 0.7753 (mm-30) cc_final: 0.7410 (mm-30) REVERT: P 183 GLU cc_start: 0.6786 (pm20) cc_final: 0.6073 (tm-30) REVERT: P 288 MET cc_start: 0.8906 (mmm) cc_final: 0.8585 (mmm) REVERT: P 294 GLN cc_start: 0.8491 (tp40) cc_final: 0.8003 (tp40) REVERT: Q 28 GLU cc_start: 0.8272 (pt0) cc_final: 0.7518 (pt0) REVERT: Q 30 LEU cc_start: 0.8990 (tp) cc_final: 0.8518 (tp) REVERT: Q 60 GLU cc_start: 0.7746 (tt0) cc_final: 0.7246 (tp30) REVERT: Q 61 MET cc_start: 0.7955 (tpt) cc_final: 0.7621 (tpp) REVERT: Q 77 GLU cc_start: 0.8029 (mt-10) cc_final: 0.7212 (tm-30) REVERT: Q 122 GLU cc_start: 0.8131 (tp30) cc_final: 0.7757 (tp30) REVERT: Q 174 MET cc_start: 0.5976 (mpp) cc_final: 0.5651 (mtp) REVERT: Q 288 MET cc_start: 0.8843 (mmm) cc_final: 0.8296 (mmm) REVERT: R 28 GLU cc_start: 0.7983 (pt0) cc_final: 0.7779 (pt0) REVERT: R 60 GLU cc_start: 0.7677 (tt0) cc_final: 0.7187 (tp30) REVERT: R 92 GLU cc_start: 0.7581 (mm-30) cc_final: 0.7206 (mm-30) REVERT: R 159 ILE cc_start: 0.9207 (mm) cc_final: 0.8867 (tt) REVERT: R 174 MET cc_start: 0.5696 (ptm) cc_final: 0.5364 (mpp) REVERT: R 254 GLU cc_start: 0.8269 (OUTLIER) cc_final: 0.8004 (tt0) REVERT: R 288 MET cc_start: 0.9098 (mmm) cc_final: 0.8779 (mmm) REVERT: R 294 GLN cc_start: 0.8415 (tp40) cc_final: 0.7548 (tp40) REVERT: S 28 GLU cc_start: 0.7972 (pt0) cc_final: 0.7691 (pt0) REVERT: S 122 GLU cc_start: 0.8134 (tp30) cc_final: 0.7814 (tp30) REVERT: S 174 MET cc_start: 0.5955 (ptm) cc_final: 0.5532 (ptp) REVERT: S 254 GLU cc_start: 0.8365 (OUTLIER) cc_final: 0.8088 (tt0) REVERT: S 288 MET cc_start: 0.8902 (mmm) cc_final: 0.8681 (mmm) REVERT: S 294 GLN cc_start: 0.8403 (tp40) cc_final: 0.7500 (tp40) REVERT: T 28 GLU cc_start: 0.7892 (pt0) cc_final: 0.7603 (pt0) REVERT: T 60 GLU cc_start: 0.7734 (tt0) cc_final: 0.7327 (tp30) REVERT: T 77 GLU cc_start: 0.8386 (mm-30) cc_final: 0.7298 (tm-30) REVERT: T 122 GLU cc_start: 0.7695 (tp30) cc_final: 0.7388 (tp30) REVERT: T 223 GLU cc_start: 0.8164 (OUTLIER) cc_final: 0.7670 (tp30) REVERT: T 254 GLU cc_start: 0.8508 (OUTLIER) cc_final: 0.8216 (tt0) REVERT: T 294 GLN cc_start: 0.8326 (tp40) cc_final: 0.7533 (tp40) REVERT: U 27 MET cc_start: 0.8286 (mtt) cc_final: 0.8068 (mtp) REVERT: U 28 GLU cc_start: 0.7919 (pt0) cc_final: 0.7476 (pt0) REVERT: U 272 MET cc_start: 0.8407 (tpp) cc_final: 0.8117 (tpp) REVERT: U 294 GLN cc_start: 0.8249 (mm-40) cc_final: 0.7561 (tm-30) REVERT: V 28 GLU cc_start: 0.7902 (pt0) cc_final: 0.7467 (pt0) REVERT: V 53 ARG cc_start: 0.7919 (mtt180) cc_final: 0.7447 (tmt170) REVERT: V 60 GLU cc_start: 0.7546 (tt0) cc_final: 0.7311 (tp30) REVERT: V 92 GLU cc_start: 0.7604 (mm-30) cc_final: 0.7247 (mm-30) REVERT: V 174 MET cc_start: 0.5960 (ptm) cc_final: 0.5233 (mpp) REVERT: W 28 GLU cc_start: 0.8012 (pt0) cc_final: 0.7525 (pt0) REVERT: W 30 LEU cc_start: 0.8984 (tt) cc_final: 0.8746 (tp) REVERT: W 60 GLU cc_start: 0.7615 (tt0) cc_final: 0.7235 (tp30) REVERT: W 159 ILE cc_start: 0.9360 (OUTLIER) cc_final: 0.9117 (mt) REVERT: W 243 GLU cc_start: 0.7632 (pt0) cc_final: 0.7364 (pt0) REVERT: W 272 MET cc_start: 0.8334 (tpp) cc_final: 0.8072 (tpp) REVERT: W 294 GLN cc_start: 0.8544 (tp40) cc_final: 0.7589 (tp40) REVERT: X 10 LEU cc_start: 0.8541 (mp) cc_final: 0.8291 (mp) REVERT: X 27 MET cc_start: 0.8607 (mtt) cc_final: 0.8350 (mtp) REVERT: X 174 MET cc_start: 0.6233 (ptm) cc_final: 0.5717 (ptp) REVERT: X 254 GLU cc_start: 0.8488 (OUTLIER) cc_final: 0.8214 (tp30) REVERT: X 268 MET cc_start: 0.8275 (mtm) cc_final: 0.7997 (mtm) REVERT: X 288 MET cc_start: 0.8868 (mmm) cc_final: 0.8641 (mmp) REVERT: Y 122 GLU cc_start: 0.8136 (tp30) cc_final: 0.7851 (tp30) REVERT: Y 174 MET cc_start: 0.6065 (ptm) cc_final: 0.5695 (ptp) REVERT: Y 272 MET cc_start: 0.8410 (tpp) cc_final: 0.8120 (tpp) REVERT: Y 288 MET cc_start: 0.8944 (mmm) cc_final: 0.8676 (mmm) REVERT: Y 294 GLN cc_start: 0.8552 (mm-40) cc_final: 0.7636 (tm-30) REVERT: Z 27 MET cc_start: 0.8517 (mtt) cc_final: 0.8196 (mtp) REVERT: Z 28 GLU cc_start: 0.7945 (pt0) cc_final: 0.7701 (pt0) REVERT: Z 30 LEU cc_start: 0.9015 (tt) cc_final: 0.8668 (tp) REVERT: Z 92 GLU cc_start: 0.7840 (mm-30) cc_final: 0.7244 (mm-30) REVERT: Z 254 GLU cc_start: 0.8613 (OUTLIER) cc_final: 0.8293 (tt0) REVERT: a 28 GLU cc_start: 0.8014 (pt0) cc_final: 0.7574 (pt0) REVERT: a 60 GLU cc_start: 0.7675 (tt0) cc_final: 0.7345 (tp30) REVERT: a 174 MET cc_start: 0.6077 (ptm) cc_final: 0.5176 (mpp) REVERT: a 288 MET cc_start: 0.8925 (mmm) cc_final: 0.8618 (mmm) REVERT: a 294 GLN cc_start: 0.8206 (mm-40) cc_final: 0.7566 (tm-30) REVERT: b 53 ARG cc_start: 0.8508 (OUTLIER) cc_final: 0.7430 (tmt170) REVERT: b 84 HIS cc_start: 0.8124 (OUTLIER) cc_final: 0.7813 (t-170) REVERT: b 128 ASN cc_start: 0.8123 (m-40) cc_final: 0.7421 (t0) REVERT: b 272 MET cc_start: 0.8647 (tpp) cc_final: 0.8124 (tpp) REVERT: b 294 GLN cc_start: 0.8284 (tp40) cc_final: 0.7481 (tp40) REVERT: c 28 GLU cc_start: 0.7953 (pt0) cc_final: 0.7572 (pt0) REVERT: c 122 GLU cc_start: 0.8256 (tp30) cc_final: 0.7990 (tp30) REVERT: c 174 MET cc_start: 0.6094 (ptm) cc_final: 0.5567 (ptp) REVERT: c 272 MET cc_start: 0.8091 (tpp) cc_final: 0.7831 (tpp) REVERT: c 288 MET cc_start: 0.8939 (mmm) cc_final: 0.8432 (mmm) REVERT: c 294 GLN cc_start: 0.8297 (mm-40) cc_final: 0.7305 (tm-30) REVERT: d 28 GLU cc_start: 0.7915 (pt0) cc_final: 0.7585 (pt0) REVERT: d 60 GLU cc_start: 0.7729 (tt0) cc_final: 0.7398 (tp30) REVERT: d 174 MET cc_start: 0.6294 (ptm) cc_final: 0.5335 (mpp) REVERT: d 294 GLN cc_start: 0.8473 (tp40) cc_final: 0.7768 (tp40) REVERT: e 27 MET cc_start: 0.8267 (mtp) cc_final: 0.7872 (ttm) REVERT: e 28 GLU cc_start: 0.7920 (pt0) cc_final: 0.7490 (pt0) REVERT: e 30 LEU cc_start: 0.8921 (tp) cc_final: 0.8245 (tp) REVERT: e 174 MET cc_start: 0.6319 (ptm) cc_final: 0.5336 (mpp) REVERT: e 272 MET cc_start: 0.8185 (tpp) cc_final: 0.7840 (tpp) REVERT: f 28 GLU cc_start: 0.7901 (pt0) cc_final: 0.7482 (pt0) REVERT: f 53 ARG cc_start: 0.7652 (mtt180) cc_final: 0.7412 (tmt170) REVERT: f 128 ASN cc_start: 0.8355 (m-40) cc_final: 0.7885 (t0) REVERT: f 174 MET cc_start: 0.6130 (ptm) cc_final: 0.5728 (ptp) REVERT: f 254 GLU cc_start: 0.8524 (OUTLIER) cc_final: 0.7958 (pt0) REVERT: g 28 GLU cc_start: 0.8095 (pt0) cc_final: 0.7621 (pt0) REVERT: g 288 MET cc_start: 0.8983 (mmm) cc_final: 0.8679 (mmm) REVERT: g 294 GLN cc_start: 0.8296 (tp40) cc_final: 0.7459 (tp40) REVERT: h 28 GLU cc_start: 0.8130 (pt0) cc_final: 0.7712 (pt0) REVERT: h 53 ARG cc_start: 0.7782 (mtt180) cc_final: 0.7408 (tmt170) REVERT: h 60 GLU cc_start: 0.7582 (tt0) cc_final: 0.7260 (tp30) REVERT: h 77 GLU cc_start: 0.6577 (tm-30) cc_final: 0.6093 (tm-30) REVERT: h 122 GLU cc_start: 0.8242 (tp30) cc_final: 0.7831 (tp30) REVERT: h 174 MET cc_start: 0.6061 (ptm) cc_final: 0.5432 (ptp) REVERT: h 254 GLU cc_start: 0.8385 (OUTLIER) cc_final: 0.7920 (tt0) REVERT: h 288 MET cc_start: 0.8468 (mmm) cc_final: 0.8166 (mmt) REVERT: i 28 GLU cc_start: 0.8073 (pt0) cc_final: 0.7209 (mm-30) REVERT: i 122 GLU cc_start: 0.6521 (mm-30) cc_final: 0.6208 (mm-30) REVERT: i 270 LYS cc_start: 0.9024 (tmmt) cc_final: 0.8262 (mmtm) REVERT: i 272 MET cc_start: 0.8232 (tpp) cc_final: 0.7798 (tpp) REVERT: i 288 MET cc_start: 0.9051 (mmm) cc_final: 0.8847 (mmm) REVERT: i 294 GLN cc_start: 0.8395 (mm-40) cc_final: 0.7856 (tp40) REVERT: j 10 LEU cc_start: 0.8575 (mt) cc_final: 0.8319 (mp) REVERT: j 28 GLU cc_start: 0.8165 (pt0) cc_final: 0.7745 (pt0) REVERT: j 131 GLU cc_start: 0.7560 (mm-30) cc_final: 0.7259 (mm-30) REVERT: j 174 MET cc_start: 0.6465 (ptm) cc_final: 0.5523 (mpp) REVERT: j 288 MET cc_start: 0.8695 (mmm) cc_final: 0.8413 (mmt) REVERT: k 28 GLU cc_start: 0.8146 (pt0) cc_final: 0.7829 (tp30) REVERT: k 30 LEU cc_start: 0.8993 (tt) cc_final: 0.8793 (tp) REVERT: k 157 PHE cc_start: 0.8029 (m-10) cc_final: 0.7601 (m-80) REVERT: k 272 MET cc_start: 0.8215 (tpp) cc_final: 0.7990 (tpp) REVERT: k 294 GLN cc_start: 0.8374 (tp40) cc_final: 0.7988 (tp40) REVERT: l 15 ARG cc_start: 0.8372 (mmt180) cc_final: 0.7665 (mtm180) REVERT: l 28 GLU cc_start: 0.7915 (pt0) cc_final: 0.7586 (pt0) REVERT: l 174 MET cc_start: 0.6301 (ptm) cc_final: 0.5884 (mpp) REVERT: l 254 GLU cc_start: 0.8361 (OUTLIER) cc_final: 0.8023 (tt0) REVERT: l 288 MET cc_start: 0.8735 (mmm) cc_final: 0.8164 (mmt) REVERT: m 28 GLU cc_start: 0.8123 (pt0) cc_final: 0.7850 (pt0) REVERT: m 60 GLU cc_start: 0.7506 (tt0) cc_final: 0.7209 (tp30) REVERT: m 92 GLU cc_start: 0.7328 (mm-30) cc_final: 0.6998 (mt-10) REVERT: m 174 MET cc_start: 0.5603 (ptm) cc_final: 0.5369 (mpp) REVERT: m 270 LYS cc_start: 0.8939 (tmmt) cc_final: 0.8315 (mmtm) REVERT: m 288 MET cc_start: 0.8901 (mmm) cc_final: 0.8622 (mmm) REVERT: m 294 GLN cc_start: 0.8151 (mm-40) cc_final: 0.7556 (tp40) REVERT: n 28 GLU cc_start: 0.8107 (pt0) cc_final: 0.7588 (pt0) REVERT: n 174 MET cc_start: 0.6090 (ptm) cc_final: 0.5239 (mpp) REVERT: o 28 GLU cc_start: 0.7888 (pt0) cc_final: 0.7485 (mm-30) outliers start: 318 outliers final: 213 residues processed: 1524 average time/residue: 0.7867 time to fit residues: 2101.2287 Evaluate side-chains 1296 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 233 poor density : 1063 time to evaluate : 7.834 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 GLN Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 254 GLU Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain B residue 67 GLN Chi-restraints excluded: chain B residue 169 VAL Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 254 GLU Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain C residue 84 HIS Chi-restraints excluded: chain C residue 171 ILE Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 302 LEU Chi-restraints excluded: chain D residue 84 HIS Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain E residue 84 HIS Chi-restraints excluded: chain E residue 87 LEU Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 171 ILE Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 277 LYS Chi-restraints excluded: chain E residue 299 VAL Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain F residue 84 HIS Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 249 LEU Chi-restraints excluded: chain F residue 299 VAL Chi-restraints excluded: chain F residue 302 LEU Chi-restraints excluded: chain G residue 35 ARG Chi-restraints excluded: chain G residue 84 HIS Chi-restraints excluded: chain G residue 96 GLN Chi-restraints excluded: chain G residue 181 ILE Chi-restraints excluded: chain G residue 254 GLU Chi-restraints excluded: chain G residue 257 THR Chi-restraints excluded: chain G residue 299 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain H residue 84 HIS Chi-restraints excluded: chain H residue 148 THR Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 257 THR Chi-restraints excluded: chain H residue 299 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain I residue 156 VAL Chi-restraints excluded: chain I residue 222 ASP Chi-restraints excluded: chain I residue 257 THR Chi-restraints excluded: chain I residue 261 SER Chi-restraints excluded: chain I residue 299 VAL Chi-restraints excluded: chain I residue 302 LEU Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 299 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 84 HIS Chi-restraints excluded: chain K residue 181 ILE Chi-restraints excluded: chain K residue 299 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain L residue 84 HIS Chi-restraints excluded: chain L residue 96 GLN Chi-restraints excluded: chain L residue 299 VAL Chi-restraints excluded: chain L residue 302 LEU Chi-restraints excluded: chain M residue 84 HIS Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 222 ASP Chi-restraints excluded: chain M residue 299 VAL Chi-restraints excluded: chain M residue 302 LEU Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 159 ILE Chi-restraints excluded: chain N residue 219 LYS Chi-restraints excluded: chain N residue 222 ASP Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 302 LEU Chi-restraints excluded: chain O residue 60 GLU Chi-restraints excluded: chain O residue 84 HIS Chi-restraints excluded: chain O residue 299 VAL Chi-restraints excluded: chain O residue 302 LEU Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain P residue 167 ILE Chi-restraints excluded: chain P residue 171 ILE Chi-restraints excluded: chain P residue 299 VAL Chi-restraints excluded: chain P residue 302 LEU Chi-restraints excluded: chain Q residue 84 HIS Chi-restraints excluded: chain Q residue 96 GLN Chi-restraints excluded: chain Q residue 148 THR Chi-restraints excluded: chain Q residue 171 ILE Chi-restraints excluded: chain Q residue 299 VAL Chi-restraints excluded: chain Q residue 302 LEU Chi-restraints excluded: chain R residue 96 GLN Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain R residue 299 VAL Chi-restraints excluded: chain R residue 302 LEU Chi-restraints excluded: chain S residue 144 VAL Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 171 ILE Chi-restraints excluded: chain S residue 254 GLU Chi-restraints excluded: chain S residue 299 VAL Chi-restraints excluded: chain S residue 302 LEU Chi-restraints excluded: chain T residue 37 ASN Chi-restraints excluded: chain T residue 96 GLN Chi-restraints excluded: chain T residue 171 ILE Chi-restraints excluded: chain T residue 223 GLU Chi-restraints excluded: chain T residue 254 GLU Chi-restraints excluded: chain T residue 299 VAL Chi-restraints excluded: chain T residue 302 LEU Chi-restraints excluded: chain U residue 84 HIS Chi-restraints excluded: chain U residue 96 GLN Chi-restraints excluded: chain U residue 299 VAL Chi-restraints excluded: chain U residue 302 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 96 GLN Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain V residue 181 ILE Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 302 LEU Chi-restraints excluded: chain W residue 84 HIS Chi-restraints excluded: chain W residue 156 VAL Chi-restraints excluded: chain W residue 159 ILE Chi-restraints excluded: chain W residue 174 MET Chi-restraints excluded: chain W residue 222 ASP Chi-restraints excluded: chain W residue 249 LEU Chi-restraints excluded: chain W residue 299 VAL Chi-restraints excluded: chain W residue 302 LEU Chi-restraints excluded: chain X residue 96 GLN Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 254 GLU Chi-restraints excluded: chain X residue 299 VAL Chi-restraints excluded: chain X residue 302 LEU Chi-restraints excluded: chain Y residue 52 MET Chi-restraints excluded: chain Y residue 84 HIS Chi-restraints excluded: chain Y residue 171 ILE Chi-restraints excluded: chain Y residue 299 VAL Chi-restraints excluded: chain Y residue 302 LEU Chi-restraints excluded: chain Z residue 84 HIS Chi-restraints excluded: chain Z residue 156 VAL Chi-restraints excluded: chain Z residue 171 ILE Chi-restraints excluded: chain Z residue 254 GLU Chi-restraints excluded: chain Z residue 277 LYS Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 302 LEU Chi-restraints excluded: chain a residue 80 LEU Chi-restraints excluded: chain a residue 84 HIS Chi-restraints excluded: chain a residue 179 LEU Chi-restraints excluded: chain a residue 222 ASP Chi-restraints excluded: chain a residue 299 VAL Chi-restraints excluded: chain a residue 302 LEU Chi-restraints excluded: chain b residue 13 LEU Chi-restraints excluded: chain b residue 53 ARG Chi-restraints excluded: chain b residue 84 HIS Chi-restraints excluded: chain b residue 144 VAL Chi-restraints excluded: chain b residue 222 ASP Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 302 LEU Chi-restraints excluded: chain c residue 84 HIS Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 171 ILE Chi-restraints excluded: chain c residue 274 GLU Chi-restraints excluded: chain c residue 299 VAL Chi-restraints excluded: chain c residue 302 LEU Chi-restraints excluded: chain d residue 80 LEU Chi-restraints excluded: chain d residue 84 HIS Chi-restraints excluded: chain d residue 144 VAL Chi-restraints excluded: chain d residue 156 VAL Chi-restraints excluded: chain d residue 159 ILE Chi-restraints excluded: chain d residue 274 GLU Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 302 LEU Chi-restraints excluded: chain e residue 84 HIS Chi-restraints excluded: chain e residue 96 GLN Chi-restraints excluded: chain e residue 171 ILE Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain e residue 299 VAL Chi-restraints excluded: chain e residue 302 LEU Chi-restraints excluded: chain f residue 173 ASP Chi-restraints excluded: chain f residue 222 ASP Chi-restraints excluded: chain f residue 254 GLU Chi-restraints excluded: chain f residue 299 VAL Chi-restraints excluded: chain f residue 302 LEU Chi-restraints excluded: chain g residue 222 ASP Chi-restraints excluded: chain g residue 299 VAL Chi-restraints excluded: chain g residue 302 LEU Chi-restraints excluded: chain h residue 156 VAL Chi-restraints excluded: chain h residue 254 GLU Chi-restraints excluded: chain h residue 299 VAL Chi-restraints excluded: chain h residue 302 LEU Chi-restraints excluded: chain i residue 84 HIS Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 96 GLN Chi-restraints excluded: chain i residue 299 VAL Chi-restraints excluded: chain i residue 302 LEU Chi-restraints excluded: chain j residue 84 HIS Chi-restraints excluded: chain j residue 173 ASP Chi-restraints excluded: chain j residue 299 VAL Chi-restraints excluded: chain j residue 302 LEU Chi-restraints excluded: chain k residue 84 HIS Chi-restraints excluded: chain k residue 156 VAL Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 171 ILE Chi-restraints excluded: chain k residue 222 ASP Chi-restraints excluded: chain k residue 299 VAL Chi-restraints excluded: chain k residue 302 LEU Chi-restraints excluded: chain l residue 84 HIS Chi-restraints excluded: chain l residue 126 ILE Chi-restraints excluded: chain l residue 171 ILE Chi-restraints excluded: chain l residue 254 GLU Chi-restraints excluded: chain l residue 299 VAL Chi-restraints excluded: chain l residue 302 LEU Chi-restraints excluded: chain m residue 96 GLN Chi-restraints excluded: chain m residue 144 VAL Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 274 GLU Chi-restraints excluded: chain m residue 299 VAL Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain n residue 61 MET Chi-restraints excluded: chain n residue 84 HIS Chi-restraints excluded: chain n residue 179 LEU Chi-restraints excluded: chain n residue 222 ASP Chi-restraints excluded: chain n residue 299 VAL Chi-restraints excluded: chain n residue 302 LEU Chi-restraints excluded: chain o residue 84 HIS Chi-restraints excluded: chain o residue 96 GLN Chi-restraints excluded: chain o residue 171 ILE Chi-restraints excluded: chain o residue 299 VAL Chi-restraints excluded: chain o residue 302 LEU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 1105 optimal weight: 0.8980 chunk 841 optimal weight: 5.9990 chunk 580 optimal weight: 10.0000 chunk 123 optimal weight: 0.8980 chunk 534 optimal weight: 8.9990 chunk 751 optimal weight: 4.9990 chunk 1123 optimal weight: 0.9990 chunk 1188 optimal weight: 5.9990 chunk 586 optimal weight: 9.9990 chunk 1064 optimal weight: 0.9990 chunk 320 optimal weight: 20.0000 overall best weight: 1.7586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 162 ASN ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** D 110 GLN D 128 ASN ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 5 HIS ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 162 ASN H 4 ASN H 128 ASN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 37 ASN ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 248 ASN J 298 ASN ** K 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** K 110 GLN ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 ASN ** M 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** M 5 HIS M 37 ASN ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 5 HIS P 37 ASN P 67 GLN ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 162 ASN ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** R 128 ASN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 162 ASN V 5 HIS ** V 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** W 128 ASN ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 37 ASN X 128 ASN ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 37 ASN Y 128 ASN ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 239 GLN Z 5 HIS ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** a 37 ASN a 128 ASN ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 5 HIS ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 239 GLN d 37 ASN ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 37 ASN ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 240 ASN f 65 ASN ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 5 HIS g 55 GLN ** g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 162 ASN ** g 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 239 GLN h 128 ASN ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 291 GLN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 239 GLN j 5 HIS j 37 ASN ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 37 ASN ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 4 ASN ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** o 5 HIS ** o 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 48 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7731 moved from start: 0.5091 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 93439 Z= 0.186 Angle : 0.639 9.182 126075 Z= 0.332 Chirality : 0.040 0.399 14965 Planarity : 0.003 0.042 17097 Dihedral : 6.851 67.413 13031 Min Nonbonded Distance : 2.159 Molprobity Statistics. All-atom Clashscore : 16.61 Ramachandran Plot: Outliers : 0.33 % Allowed : 8.63 % Favored : 91.03 % Rotamer: Outliers : 2.91 % Allowed : 14.46 % Favored : 82.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.08), residues: 12300 helix: 2.32 (0.05), residues: 7954 sheet: -2.55 (0.20), residues: 410 loop : -3.30 (0.10), residues: 3936 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.015 0.001 HIS D 5 PHE 0.021 0.001 PHE h 202 TYR 0.010 0.001 TYR P 142 ARG 0.008 0.000 ARG S 53 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1664 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1373 time to evaluate : 8.003 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 77 GLU cc_start: 0.7455 (mt-10) cc_final: 0.6972 (tm-30) REVERT: A 174 MET cc_start: 0.5934 (ptm) cc_final: 0.5529 (mpp) REVERT: A 254 GLU cc_start: 0.8423 (OUTLIER) cc_final: 0.7975 (tp30) REVERT: A 288 MET cc_start: 0.8971 (mmm) cc_final: 0.8355 (mmm) REVERT: A 294 GLN cc_start: 0.8086 (mm-40) cc_final: 0.7508 (tm-30) REVERT: B 28 GLU cc_start: 0.7877 (pt0) cc_final: 0.7449 (pt0) REVERT: B 77 GLU cc_start: 0.7741 (mt-10) cc_final: 0.6751 (tm-30) REVERT: B 174 MET cc_start: 0.6047 (OUTLIER) cc_final: 0.5211 (mpp) REVERT: B 294 GLN cc_start: 0.7908 (mm-40) cc_final: 0.7321 (tm-30) REVERT: B 298 ASN cc_start: 0.8127 (m-40) cc_final: 0.7601 (m-40) REVERT: C 28 GLU cc_start: 0.7919 (pt0) cc_final: 0.7521 (pt0) REVERT: C 60 GLU cc_start: 0.7684 (tt0) cc_final: 0.7341 (tp30) REVERT: C 77 GLU cc_start: 0.7812 (mt-10) cc_final: 0.7397 (tm-30) REVERT: C 174 MET cc_start: 0.5814 (ptm) cc_final: 0.4975 (mpp) REVERT: C 294 GLN cc_start: 0.7900 (mm-40) cc_final: 0.7350 (tm-30) REVERT: C 298 ASN cc_start: 0.8285 (m110) cc_final: 0.7832 (m-40) REVERT: D 28 GLU cc_start: 0.8086 (pt0) cc_final: 0.7598 (pt0) REVERT: D 61 MET cc_start: 0.8308 (tpp) cc_final: 0.8087 (tpt) REVERT: D 77 GLU cc_start: 0.7819 (mt-10) cc_final: 0.7132 (tm-30) REVERT: D 121 ASP cc_start: 0.8587 (m-30) cc_final: 0.8094 (m-30) REVERT: D 128 ASN cc_start: 0.8144 (m110) cc_final: 0.7807 (m110) REVERT: D 174 MET cc_start: 0.5828 (ptm) cc_final: 0.5496 (mpp) REVERT: D 294 GLN cc_start: 0.8180 (tp40) cc_final: 0.7297 (tp40) REVERT: E 28 GLU cc_start: 0.7957 (pt0) cc_final: 0.7624 (pt0) REVERT: E 77 GLU cc_start: 0.7959 (mt-10) cc_final: 0.7064 (tm-30) REVERT: E 84 HIS cc_start: 0.8203 (OUTLIER) cc_final: 0.7951 (t-170) REVERT: E 174 MET cc_start: 0.5529 (ptm) cc_final: 0.4926 (mpp) REVERT: E 254 GLU cc_start: 0.8171 (OUTLIER) cc_final: 0.7865 (tm-30) REVERT: E 268 MET cc_start: 0.8514 (mtt) cc_final: 0.8307 (mtt) REVERT: E 294 GLN cc_start: 0.8057 (tp40) cc_final: 0.6957 (tm-30) REVERT: E 298 ASN cc_start: 0.8173 (m110) cc_final: 0.7856 (m-40) REVERT: F 28 GLU cc_start: 0.7944 (pt0) cc_final: 0.7541 (pt0) REVERT: F 60 GLU cc_start: 0.7656 (tt0) cc_final: 0.7446 (tp30) REVERT: F 77 GLU cc_start: 0.7886 (mt-10) cc_final: 0.6992 (tm-30) REVERT: F 174 MET cc_start: 0.5634 (ptm) cc_final: 0.5383 (mpp) REVERT: F 270 LYS cc_start: 0.9004 (tmmt) cc_final: 0.8758 (pttp) REVERT: F 294 GLN cc_start: 0.8136 (tp40) cc_final: 0.7218 (tp40) REVERT: G 27 MET cc_start: 0.8301 (mtt) cc_final: 0.8077 (mtp) REVERT: G 28 GLU cc_start: 0.7917 (pt0) cc_final: 0.7531 (pt0) REVERT: G 30 LEU cc_start: 0.9143 (tt) cc_final: 0.8876 (tp) REVERT: G 60 GLU cc_start: 0.7477 (tt0) cc_final: 0.7140 (tp30) REVERT: G 77 GLU cc_start: 0.8197 (mm-30) cc_final: 0.7487 (tm-30) REVERT: G 122 GLU cc_start: 0.7867 (tp30) cc_final: 0.7652 (tp30) REVERT: G 254 GLU cc_start: 0.8450 (OUTLIER) cc_final: 0.8210 (tp30) REVERT: G 294 GLN cc_start: 0.8057 (mm-40) cc_final: 0.7064 (tm-30) REVERT: G 298 ASN cc_start: 0.8135 (m-40) cc_final: 0.7654 (m-40) REVERT: H 28 GLU cc_start: 0.8007 (pt0) cc_final: 0.7516 (pt0) REVERT: H 60 GLU cc_start: 0.7663 (tt0) cc_final: 0.7196 (tp30) REVERT: H 77 GLU cc_start: 0.7857 (mt-10) cc_final: 0.7321 (tm-30) REVERT: H 174 MET cc_start: 0.6390 (ptm) cc_final: 0.5642 (mpp) REVERT: H 294 GLN cc_start: 0.8343 (mm-40) cc_final: 0.7669 (tm-30) REVERT: I 28 GLU cc_start: 0.7961 (pt0) cc_final: 0.7583 (pt0) REVERT: I 121 ASP cc_start: 0.8870 (m-30) cc_final: 0.8331 (t0) REVERT: I 174 MET cc_start: 0.5893 (ptm) cc_final: 0.5540 (mpp) REVERT: I 254 GLU cc_start: 0.8459 (OUTLIER) cc_final: 0.8109 (tp30) REVERT: I 294 GLN cc_start: 0.8318 (tp40) cc_final: 0.7364 (tm-30) REVERT: J 4 ASN cc_start: 0.8233 (m-40) cc_final: 0.7944 (m-40) REVERT: J 28 GLU cc_start: 0.8033 (pt0) cc_final: 0.7605 (pt0) REVERT: J 77 GLU cc_start: 0.7547 (mt-10) cc_final: 0.7068 (tm-30) REVERT: J 84 HIS cc_start: 0.8464 (OUTLIER) cc_final: 0.8121 (t-170) REVERT: J 288 MET cc_start: 0.8913 (mmm) cc_final: 0.8633 (mmm) REVERT: J 294 GLN cc_start: 0.8351 (tp40) cc_final: 0.7798 (tp40) REVERT: K 10 LEU cc_start: 0.8217 (mt) cc_final: 0.7907 (mp) REVERT: K 28 GLU cc_start: 0.7796 (pt0) cc_final: 0.7441 (pt0) REVERT: K 77 GLU cc_start: 0.7983 (mt-10) cc_final: 0.7360 (tm-30) REVERT: K 122 GLU cc_start: 0.7759 (tp30) cc_final: 0.7529 (tp30) REVERT: K 174 MET cc_start: 0.5636 (ptm) cc_final: 0.5393 (mpp) REVERT: K 288 MET cc_start: 0.8968 (mmm) cc_final: 0.8591 (mmp) REVERT: K 294 GLN cc_start: 0.8013 (mm-40) cc_final: 0.7127 (tm-30) REVERT: L 27 MET cc_start: 0.8447 (mtp) cc_final: 0.8113 (mtp) REVERT: L 28 GLU cc_start: 0.7819 (pt0) cc_final: 0.7343 (pt0) REVERT: L 77 GLU cc_start: 0.6503 (tm-30) cc_final: 0.6219 (tm-30) REVERT: L 294 GLN cc_start: 0.7948 (mm-40) cc_final: 0.7117 (tm-30) REVERT: L 298 ASN cc_start: 0.8298 (m-40) cc_final: 0.7937 (m-40) REVERT: M 27 MET cc_start: 0.8345 (mtt) cc_final: 0.7896 (mtp) REVERT: M 28 GLU cc_start: 0.7927 (pt0) cc_final: 0.7364 (pt0) REVERT: M 60 GLU cc_start: 0.7548 (tt0) cc_final: 0.7124 (tp30) REVERT: M 77 GLU cc_start: 0.7910 (mt-10) cc_final: 0.7226 (tm-30) REVERT: M 174 MET cc_start: 0.5596 (ptm) cc_final: 0.4989 (mpp) REVERT: M 288 MET cc_start: 0.8788 (mmm) cc_final: 0.8538 (mmm) REVERT: M 294 GLN cc_start: 0.7893 (mm-40) cc_final: 0.7490 (tp40) REVERT: N 28 GLU cc_start: 0.7830 (pt0) cc_final: 0.7596 (pt0) REVERT: N 61 MET cc_start: 0.7935 (tpt) cc_final: 0.7676 (tpp) REVERT: N 84 HIS cc_start: 0.8362 (OUTLIER) cc_final: 0.8136 (t-90) REVERT: N 174 MET cc_start: 0.5922 (ptm) cc_final: 0.5491 (mpp) REVERT: N 288 MET cc_start: 0.8885 (mmm) cc_final: 0.8436 (mmm) REVERT: N 294 GLN cc_start: 0.8286 (mm-40) cc_final: 0.7628 (tm-30) REVERT: O 60 GLU cc_start: 0.7375 (OUTLIER) cc_final: 0.7010 (tp30) REVERT: O 77 GLU cc_start: 0.7832 (mt-10) cc_final: 0.7011 (tm-30) REVERT: O 122 GLU cc_start: 0.8061 (tp30) cc_final: 0.7784 (tp30) REVERT: O 183 GLU cc_start: 0.6666 (pm20) cc_final: 0.6384 (tm-30) REVERT: O 294 GLN cc_start: 0.8131 (mm-40) cc_final: 0.7358 (tm-30) REVERT: P 60 GLU cc_start: 0.7448 (tt0) cc_final: 0.7126 (tp30) REVERT: P 92 GLU cc_start: 0.7708 (mm-30) cc_final: 0.7404 (mm-30) REVERT: P 288 MET cc_start: 0.8951 (mmm) cc_final: 0.8574 (mmm) REVERT: P 294 GLN cc_start: 0.8326 (tp40) cc_final: 0.7250 (tm-30) REVERT: Q 28 GLU cc_start: 0.8228 (pt0) cc_final: 0.7485 (pt0) REVERT: Q 60 GLU cc_start: 0.7670 (tt0) cc_final: 0.7229 (tp30) REVERT: Q 77 GLU cc_start: 0.7874 (mt-10) cc_final: 0.7119 (tm-30) REVERT: Q 122 GLU cc_start: 0.7959 (tp30) cc_final: 0.7728 (tp30) REVERT: Q 254 GLU cc_start: 0.8469 (tm-30) cc_final: 0.8205 (tm-30) REVERT: Q 288 MET cc_start: 0.8940 (mmm) cc_final: 0.8476 (mmm) REVERT: Q 294 GLN cc_start: 0.8045 (mm-40) cc_final: 0.7553 (tm-30) REVERT: R 60 GLU cc_start: 0.7702 (tt0) cc_final: 0.7244 (tm-30) REVERT: R 92 GLU cc_start: 0.7463 (mm-30) cc_final: 0.6961 (mm-30) REVERT: R 122 GLU cc_start: 0.7967 (tp30) cc_final: 0.7689 (tp30) REVERT: R 159 ILE cc_start: 0.9221 (mm) cc_final: 0.8885 (tt) REVERT: R 254 GLU cc_start: 0.8180 (OUTLIER) cc_final: 0.7771 (tm-30) REVERT: R 288 MET cc_start: 0.9102 (mmm) cc_final: 0.8864 (mmm) REVERT: R 294 GLN cc_start: 0.8112 (tp40) cc_final: 0.7097 (tm-30) REVERT: R 298 ASN cc_start: 0.8275 (m110) cc_final: 0.7661 (m-40) REVERT: S 28 GLU cc_start: 0.7861 (pt0) cc_final: 0.7520 (pt0) REVERT: S 122 GLU cc_start: 0.8000 (tp30) cc_final: 0.7682 (tp30) REVERT: S 174 MET cc_start: 0.5801 (ptm) cc_final: 0.5520 (mpp) REVERT: S 254 GLU cc_start: 0.8332 (OUTLIER) cc_final: 0.7840 (tm-30) REVERT: S 288 MET cc_start: 0.8967 (mmm) cc_final: 0.8754 (mmm) REVERT: S 294 GLN cc_start: 0.8179 (tp40) cc_final: 0.7377 (tp40) REVERT: T 10 LEU cc_start: 0.8324 (mt) cc_final: 0.8085 (mp) REVERT: T 28 GLU cc_start: 0.7794 (pt0) cc_final: 0.7546 (pt0) REVERT: T 61 MET cc_start: 0.5661 (ttt) cc_final: 0.5142 (ttm) REVERT: T 77 GLU cc_start: 0.8308 (mm-30) cc_final: 0.7048 (tm-30) REVERT: T 174 MET cc_start: 0.6027 (ptm) cc_final: 0.5368 (mpp) REVERT: T 223 GLU cc_start: 0.8088 (OUTLIER) cc_final: 0.7634 (tp30) REVERT: T 288 MET cc_start: 0.9076 (mmp) cc_final: 0.8874 (mmm) REVERT: T 294 GLN cc_start: 0.8107 (tp40) cc_final: 0.7313 (tp40) REVERT: U 28 GLU cc_start: 0.7926 (pt0) cc_final: 0.7387 (pt0) REVERT: U 174 MET cc_start: 0.6094 (ptm) cc_final: 0.5280 (mpp) REVERT: U 272 MET cc_start: 0.8331 (tpp) cc_final: 0.7925 (tpp) REVERT: U 294 GLN cc_start: 0.7891 (mm-40) cc_final: 0.7177 (tm-30) REVERT: U 298 ASN cc_start: 0.8029 (m110) cc_final: 0.7477 (m-40) REVERT: V 28 GLU cc_start: 0.7857 (pt0) cc_final: 0.7554 (pt0) REVERT: V 53 ARG cc_start: 0.8019 (mtt180) cc_final: 0.7497 (tmt170) REVERT: V 174 MET cc_start: 0.5889 (ptm) cc_final: 0.5635 (mpp) REVERT: V 294 GLN cc_start: 0.7920 (mm-40) cc_final: 0.7324 (tm-30) REVERT: W 28 GLU cc_start: 0.7965 (pt0) cc_final: 0.7443 (pt0) REVERT: W 77 GLU cc_start: 0.6421 (tm-30) cc_final: 0.5944 (tm-30) REVERT: W 159 ILE cc_start: 0.9282 (OUTLIER) cc_final: 0.9013 (mt) REVERT: W 243 GLU cc_start: 0.7677 (pt0) cc_final: 0.7352 (pt0) REVERT: W 272 MET cc_start: 0.8310 (tpp) cc_final: 0.8015 (tpp) REVERT: W 294 GLN cc_start: 0.8256 (tp40) cc_final: 0.7275 (tp40) REVERT: X 10 LEU cc_start: 0.8586 (mp) cc_final: 0.8335 (mp) REVERT: X 122 GLU cc_start: 0.8063 (tp30) cc_final: 0.7722 (tp30) REVERT: X 254 GLU cc_start: 0.8420 (OUTLIER) cc_final: 0.8132 (tp30) REVERT: X 288 MET cc_start: 0.8792 (mmm) cc_final: 0.8541 (mmm) REVERT: X 294 GLN cc_start: 0.8107 (mm-40) cc_final: 0.7351 (tm-30) REVERT: Y 27 MET cc_start: 0.8543 (mtp) cc_final: 0.8238 (mtp) REVERT: Y 77 GLU cc_start: 0.6274 (tm-30) cc_final: 0.5729 (tm-30) REVERT: Y 174 MET cc_start: 0.5768 (ptm) cc_final: 0.5203 (mpp) REVERT: Y 272 MET cc_start: 0.8386 (tpp) cc_final: 0.8098 (tpp) REVERT: Y 288 MET cc_start: 0.9053 (mmm) cc_final: 0.8823 (mmp) REVERT: Y 294 GLN cc_start: 0.8367 (mm-40) cc_final: 0.7352 (tm-30) REVERT: Y 298 ASN cc_start: 0.8294 (m110) cc_final: 0.7723 (m-40) REVERT: Z 27 MET cc_start: 0.8518 (mtt) cc_final: 0.8233 (mtp) REVERT: Z 28 GLU cc_start: 0.7941 (pt0) cc_final: 0.7694 (pt0) REVERT: Z 30 LEU cc_start: 0.9067 (tt) cc_final: 0.8790 (tp) REVERT: Z 121 ASP cc_start: 0.8785 (m-30) cc_final: 0.8515 (t0) REVERT: Z 254 GLU cc_start: 0.8486 (OUTLIER) cc_final: 0.8212 (tm-30) REVERT: Z 294 GLN cc_start: 0.8039 (mm-40) cc_final: 0.7478 (tm-30) REVERT: Z 298 ASN cc_start: 0.8543 (m110) cc_final: 0.7927 (m-40) REVERT: a 28 GLU cc_start: 0.7969 (pt0) cc_final: 0.7525 (pt0) REVERT: a 38 ARG cc_start: 0.7492 (tpp80) cc_final: 0.6876 (tpp80) REVERT: a 60 GLU cc_start: 0.7669 (tt0) cc_final: 0.7420 (tp30) REVERT: a 77 GLU cc_start: 0.6559 (tm-30) cc_final: 0.6077 (tm-30) REVERT: a 110 GLN cc_start: 0.7993 (mm-40) cc_final: 0.7210 (tm-30) REVERT: a 174 MET cc_start: 0.5743 (ptm) cc_final: 0.5023 (mpp) REVERT: a 294 GLN cc_start: 0.8016 (mm-40) cc_final: 0.7312 (tm-30) REVERT: a 298 ASN cc_start: 0.8139 (m110) cc_final: 0.7711 (m-40) REVERT: b 53 ARG cc_start: 0.8393 (OUTLIER) cc_final: 0.7309 (tmt170) REVERT: b 77 GLU cc_start: 0.6256 (tm-30) cc_final: 0.5788 (tm-30) REVERT: b 128 ASN cc_start: 0.8008 (m-40) cc_final: 0.7434 (t0) REVERT: b 294 GLN cc_start: 0.8164 (tp40) cc_final: 0.7266 (tm-30) REVERT: c 10 LEU cc_start: 0.8212 (mt) cc_final: 0.7905 (mp) REVERT: c 28 GLU cc_start: 0.7983 (pt0) cc_final: 0.7595 (pt0) REVERT: c 122 GLU cc_start: 0.8149 (tp30) cc_final: 0.7845 (tp30) REVERT: c 174 MET cc_start: 0.5862 (ptm) cc_final: 0.5589 (mpp) REVERT: c 272 MET cc_start: 0.8045 (tpp) cc_final: 0.7802 (tpp) REVERT: c 288 MET cc_start: 0.8917 (mmm) cc_final: 0.8533 (mmm) REVERT: c 294 GLN cc_start: 0.8147 (mm-40) cc_final: 0.7223 (tm-30) REVERT: c 298 ASN cc_start: 0.8395 (m-40) cc_final: 0.8074 (m-40) REVERT: d 28 GLU cc_start: 0.7890 (pt0) cc_final: 0.7518 (pt0) REVERT: d 53 ARG cc_start: 0.6581 (tmt170) cc_final: 0.6190 (tmm160) REVERT: d 84 HIS cc_start: 0.8288 (OUTLIER) cc_final: 0.8087 (t-90) REVERT: d 174 MET cc_start: 0.6016 (ptm) cc_final: 0.5787 (mpp) REVERT: d 197 LEU cc_start: 0.7127 (OUTLIER) cc_final: 0.6767 (pt) REVERT: d 294 GLN cc_start: 0.8151 (tp40) cc_final: 0.7312 (tp40) REVERT: e 28 GLU cc_start: 0.7959 (pt0) cc_final: 0.7363 (pt0) REVERT: e 174 MET cc_start: 0.6167 (ptm) cc_final: 0.5535 (mpp) REVERT: e 270 LYS cc_start: 0.8933 (tmmt) cc_final: 0.8245 (mmtm) REVERT: e 272 MET cc_start: 0.8161 (tpp) cc_final: 0.7880 (tpp) REVERT: f 28 GLU cc_start: 0.7857 (pt0) cc_final: 0.7466 (pt0) REVERT: f 53 ARG cc_start: 0.7760 (mtt180) cc_final: 0.7499 (tmt170) REVERT: f 128 ASN cc_start: 0.8325 (m-40) cc_final: 0.7877 (t0) REVERT: f 174 MET cc_start: 0.6038 (ptm) cc_final: 0.5802 (mpp) REVERT: f 197 LEU cc_start: 0.6641 (OUTLIER) cc_final: 0.6399 (pp) REVERT: f 254 GLU cc_start: 0.8447 (OUTLIER) cc_final: 0.7969 (pt0) REVERT: g 28 GLU cc_start: 0.8109 (pt0) cc_final: 0.7621 (pt0) REVERT: g 77 GLU cc_start: 0.6211 (tm-30) cc_final: 0.5970 (tm-30) REVERT: g 270 LYS cc_start: 0.8895 (tmmt) cc_final: 0.8388 (mmtm) REVERT: g 288 MET cc_start: 0.9011 (mmm) cc_final: 0.8737 (mmm) REVERT: g 294 GLN cc_start: 0.8216 (tp40) cc_final: 0.7364 (tp40) REVERT: h 28 GLU cc_start: 0.8122 (pt0) cc_final: 0.7712 (pt0) REVERT: h 53 ARG cc_start: 0.7740 (mtt180) cc_final: 0.7385 (tmt170) REVERT: h 60 GLU cc_start: 0.7507 (tt0) cc_final: 0.7187 (tp30) REVERT: h 77 GLU cc_start: 0.6497 (tm-30) cc_final: 0.5965 (tm-30) REVERT: h 122 GLU cc_start: 0.8119 (tp30) cc_final: 0.7878 (tp30) REVERT: h 174 MET cc_start: 0.5826 (ptm) cc_final: 0.5527 (mpp) REVERT: h 254 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.7729 (tt0) REVERT: h 288 MET cc_start: 0.8454 (mmm) cc_final: 0.8033 (mmt) REVERT: i 10 LEU cc_start: 0.8315 (mt) cc_final: 0.8044 (mp) REVERT: i 28 GLU cc_start: 0.8038 (pt0) cc_final: 0.7466 (pt0) REVERT: i 122 GLU cc_start: 0.6577 (mm-30) cc_final: 0.6235 (mm-30) REVERT: i 270 LYS cc_start: 0.8955 (tmmt) cc_final: 0.8232 (mmtm) REVERT: i 272 MET cc_start: 0.8192 (tpp) cc_final: 0.7689 (tpp) REVERT: i 288 MET cc_start: 0.9071 (mmm) cc_final: 0.8780 (mmm) REVERT: i 294 GLN cc_start: 0.8196 (mm-40) cc_final: 0.7658 (tp40) REVERT: j 10 LEU cc_start: 0.8474 (mt) cc_final: 0.8249 (mp) REVERT: j 28 GLU cc_start: 0.8067 (pt0) cc_final: 0.7593 (pt0) REVERT: j 77 GLU cc_start: 0.6571 (tm-30) cc_final: 0.6209 (tm-30) REVERT: j 92 GLU cc_start: 0.7761 (mm-30) cc_final: 0.7346 (mm-30) REVERT: j 174 MET cc_start: 0.6334 (ptm) cc_final: 0.5944 (mpp) REVERT: j 288 MET cc_start: 0.8572 (mmm) cc_final: 0.8286 (mmt) REVERT: j 294 GLN cc_start: 0.8143 (mm-40) cc_final: 0.7461 (tm-30) REVERT: k 27 MET cc_start: 0.7852 (mtp) cc_final: 0.7626 (ttm) REVERT: k 28 GLU cc_start: 0.8109 (pt0) cc_final: 0.7838 (tp30) REVERT: k 122 GLU cc_start: 0.5820 (mm-30) cc_final: 0.5264 (mm-30) REVERT: k 157 PHE cc_start: 0.7826 (m-10) cc_final: 0.7532 (m-10) REVERT: k 270 LYS cc_start: 0.8937 (tmmt) cc_final: 0.8733 (pttp) REVERT: k 272 MET cc_start: 0.8188 (tpp) cc_final: 0.7911 (tpp) REVERT: k 294 GLN cc_start: 0.8241 (tp40) cc_final: 0.7331 (tm-30) REVERT: l 15 ARG cc_start: 0.8238 (mmt180) cc_final: 0.7685 (mtm180) REVERT: l 28 GLU cc_start: 0.7809 (pt0) cc_final: 0.7500 (pt0) REVERT: l 121 ASP cc_start: 0.8853 (m-30) cc_final: 0.8195 (t0) REVERT: l 174 MET cc_start: 0.6107 (ptm) cc_final: 0.5853 (mpp) REVERT: l 254 GLU cc_start: 0.8255 (OUTLIER) cc_final: 0.7887 (tt0) REVERT: l 288 MET cc_start: 0.8441 (mmm) cc_final: 0.7900 (mmt) REVERT: m 28 GLU cc_start: 0.8155 (pt0) cc_final: 0.7909 (pt0) REVERT: m 60 GLU cc_start: 0.7485 (tt0) cc_final: 0.7181 (tp30) REVERT: m 61 MET cc_start: 0.8299 (tpp) cc_final: 0.8034 (tpp) REVERT: m 92 GLU cc_start: 0.7095 (mm-30) cc_final: 0.6853 (mt-10) REVERT: m 223 GLU cc_start: 0.8094 (OUTLIER) cc_final: 0.7201 (tm-30) REVERT: m 270 LYS cc_start: 0.9003 (tmmt) cc_final: 0.8215 (mmtm) REVERT: m 288 MET cc_start: 0.8994 (mmm) cc_final: 0.8692 (mmm) REVERT: m 294 GLN cc_start: 0.7951 (mm-40) cc_final: 0.7333 (tm-30) REVERT: n 28 GLU cc_start: 0.8072 (pt0) cc_final: 0.7578 (pt0) REVERT: n 121 ASP cc_start: 0.8716 (m-30) cc_final: 0.8278 (t0) REVERT: n 174 MET cc_start: 0.5888 (ptm) cc_final: 0.5133 (mpp) REVERT: n 183 GLU cc_start: 0.6826 (pm20) cc_final: 0.6233 (tm-30) REVERT: n 288 MET cc_start: 0.8758 (mmp) cc_final: 0.8425 (mmt) REVERT: n 294 GLN cc_start: 0.8039 (mm-40) cc_final: 0.7481 (tp40) REVERT: o 28 GLU cc_start: 0.7996 (pt0) cc_final: 0.7343 (tp30) REVERT: o 30 LEU cc_start: 0.9214 (tp) cc_final: 0.8717 (tp) REVERT: o 77 GLU cc_start: 0.6286 (tm-30) cc_final: 0.6040 (tm-30) REVERT: o 174 MET cc_start: 0.6071 (ptm) cc_final: 0.5360 (mpp) REVERT: o 270 LYS cc_start: 0.9003 (tmmt) cc_final: 0.8352 (mmtm) REVERT: o 294 GLN cc_start: 0.7845 (mm-40) cc_final: 0.7421 (tm-30) outliers start: 291 outliers final: 149 residues processed: 1597 average time/residue: 0.7672 time to fit residues: 2170.1518 Evaluate side-chains 1342 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 172 poor density : 1170 time to evaluate : 8.028 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 GLN Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 254 GLU Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain B residue 84 HIS Chi-restraints excluded: chain B residue 169 VAL Chi-restraints excluded: chain B residue 174 MET Chi-restraints excluded: chain B residue 254 GLU Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain C residue 84 HIS Chi-restraints excluded: chain C residue 302 LEU Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain E residue 84 HIS Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain E residue 277 LYS Chi-restraints excluded: chain E residue 299 VAL Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain F residue 84 HIS Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 249 LEU Chi-restraints excluded: chain F residue 299 VAL Chi-restraints excluded: chain F residue 302 LEU Chi-restraints excluded: chain F residue 303 LEU Chi-restraints excluded: chain G residue 181 ILE Chi-restraints excluded: chain G residue 254 GLU Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain H residue 148 THR Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain I residue 156 VAL Chi-restraints excluded: chain I residue 254 GLU Chi-restraints excluded: chain I residue 261 SER Chi-restraints excluded: chain I residue 302 LEU Chi-restraints excluded: chain J residue 84 HIS Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 303 LEU Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 181 ILE Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain L residue 84 HIS Chi-restraints excluded: chain L residue 171 ILE Chi-restraints excluded: chain L residue 302 LEU Chi-restraints excluded: chain M residue 84 HIS Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 222 ASP Chi-restraints excluded: chain M residue 302 LEU Chi-restraints excluded: chain N residue 84 HIS Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 302 LEU Chi-restraints excluded: chain O residue 60 GLU Chi-restraints excluded: chain O residue 302 LEU Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain P residue 167 ILE Chi-restraints excluded: chain P residue 171 ILE Chi-restraints excluded: chain P residue 302 LEU Chi-restraints excluded: chain Q residue 84 HIS Chi-restraints excluded: chain Q residue 171 ILE Chi-restraints excluded: chain Q residue 302 LEU Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain R residue 302 LEU Chi-restraints excluded: chain R residue 303 LEU Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 171 ILE Chi-restraints excluded: chain S residue 254 GLU Chi-restraints excluded: chain S residue 302 LEU Chi-restraints excluded: chain T residue 96 GLN Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 171 ILE Chi-restraints excluded: chain T residue 223 GLU Chi-restraints excluded: chain T residue 274 GLU Chi-restraints excluded: chain T residue 302 LEU Chi-restraints excluded: chain U residue 84 HIS Chi-restraints excluded: chain U residue 181 ILE Chi-restraints excluded: chain U residue 222 ASP Chi-restraints excluded: chain U residue 302 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain V residue 181 ILE Chi-restraints excluded: chain V residue 302 LEU Chi-restraints excluded: chain W residue 156 VAL Chi-restraints excluded: chain W residue 159 ILE Chi-restraints excluded: chain W residue 167 ILE Chi-restraints excluded: chain W residue 222 ASP Chi-restraints excluded: chain W residue 249 LEU Chi-restraints excluded: chain W residue 302 LEU Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 254 GLU Chi-restraints excluded: chain X residue 268 MET Chi-restraints excluded: chain X residue 302 LEU Chi-restraints excluded: chain Y residue 52 MET Chi-restraints excluded: chain Y residue 84 HIS Chi-restraints excluded: chain Y residue 171 ILE Chi-restraints excluded: chain Y residue 302 LEU Chi-restraints excluded: chain Z residue 84 HIS Chi-restraints excluded: chain Z residue 156 VAL Chi-restraints excluded: chain Z residue 254 GLU Chi-restraints excluded: chain Z residue 277 LYS Chi-restraints excluded: chain Z residue 302 LEU Chi-restraints excluded: chain a residue 84 HIS Chi-restraints excluded: chain a residue 171 ILE Chi-restraints excluded: chain a residue 302 LEU Chi-restraints excluded: chain b residue 13 LEU Chi-restraints excluded: chain b residue 53 ARG Chi-restraints excluded: chain b residue 156 VAL Chi-restraints excluded: chain b residue 181 ILE Chi-restraints excluded: chain b residue 222 ASP Chi-restraints excluded: chain b residue 302 LEU Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 274 GLU Chi-restraints excluded: chain c residue 302 LEU Chi-restraints excluded: chain d residue 84 HIS Chi-restraints excluded: chain d residue 144 VAL Chi-restraints excluded: chain d residue 156 VAL Chi-restraints excluded: chain d residue 159 ILE Chi-restraints excluded: chain d residue 197 LEU Chi-restraints excluded: chain d residue 249 LEU Chi-restraints excluded: chain d residue 302 LEU Chi-restraints excluded: chain e residue 84 HIS Chi-restraints excluded: chain e residue 96 GLN Chi-restraints excluded: chain e residue 171 ILE Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain e residue 302 LEU Chi-restraints excluded: chain e residue 303 LEU Chi-restraints excluded: chain f residue 96 GLN Chi-restraints excluded: chain f residue 197 LEU Chi-restraints excluded: chain f residue 222 ASP Chi-restraints excluded: chain f residue 254 GLU Chi-restraints excluded: chain f residue 302 LEU Chi-restraints excluded: chain g residue 222 ASP Chi-restraints excluded: chain g residue 299 VAL Chi-restraints excluded: chain g residue 302 LEU Chi-restraints excluded: chain h residue 156 VAL Chi-restraints excluded: chain h residue 254 GLU Chi-restraints excluded: chain h residue 302 LEU Chi-restraints excluded: chain i residue 13 LEU Chi-restraints excluded: chain i residue 84 HIS Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 96 GLN Chi-restraints excluded: chain i residue 159 ILE Chi-restraints excluded: chain i residue 302 LEU Chi-restraints excluded: chain j residue 84 HIS Chi-restraints excluded: chain j residue 96 GLN Chi-restraints excluded: chain j residue 148 THR Chi-restraints excluded: chain j residue 302 LEU Chi-restraints excluded: chain k residue 156 VAL Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 169 VAL Chi-restraints excluded: chain k residue 302 LEU Chi-restraints excluded: chain l residue 84 HIS Chi-restraints excluded: chain l residue 126 ILE Chi-restraints excluded: chain l residue 143 LYS Chi-restraints excluded: chain l residue 156 VAL Chi-restraints excluded: chain l residue 254 GLU Chi-restraints excluded: chain l residue 302 LEU Chi-restraints excluded: chain m residue 96 GLN Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 223 GLU Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain n residue 61 MET Chi-restraints excluded: chain n residue 84 HIS Chi-restraints excluded: chain n residue 159 ILE Chi-restraints excluded: chain n residue 179 LEU Chi-restraints excluded: chain n residue 302 LEU Chi-restraints excluded: chain o residue 84 HIS Chi-restraints excluded: chain o residue 302 LEU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 990 optimal weight: 10.0000 chunk 674 optimal weight: 8.9990 chunk 17 optimal weight: 0.6980 chunk 885 optimal weight: 0.9980 chunk 490 optimal weight: 10.0000 chunk 1014 optimal weight: 8.9990 chunk 821 optimal weight: 2.9990 chunk 1 optimal weight: 5.9990 chunk 607 optimal weight: 1.9990 chunk 1067 optimal weight: 8.9990 chunk 300 optimal weight: 8.9990 overall best weight: 2.5386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 37 ASN A 128 ASN ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 128 ASN ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 128 ASN ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 4 ASN E 128 ASN ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 128 ASN ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 298 ASN G 128 ASN ** G 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** I 128 ASN ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 128 ASN ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 5 HIS K 37 ASN ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 128 ASN ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 128 ASN ** N 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 295 GLN ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 128 ASN ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 4 ASN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 128 ASN ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 248 ASN ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 5 HIS ** V 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 65 ASN ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 5 HIS ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 5 HIS ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 239 GLN d 65 ASN d 128 ASN ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 239 GLN e 298 ASN ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 5 HIS ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 291 GLN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** i 298 ASN j 5 HIS j 128 ASN k 37 ASN k 128 ASN ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 128 ASN ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 65 ASN n 128 ASN ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 39 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7749 moved from start: 0.5445 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.045 93439 Z= 0.208 Angle : 0.637 11.725 126075 Z= 0.328 Chirality : 0.041 0.471 14965 Planarity : 0.003 0.047 17097 Dihedral : 6.495 64.585 13013 Min Nonbonded Distance : 2.137 Molprobity Statistics. All-atom Clashscore : 16.87 Ramachandran Plot: Outliers : 0.36 % Allowed : 8.94 % Favored : 90.70 % Rotamer: Outliers : 3.42 % Allowed : 15.74 % Favored : 80.84 % 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: 0.99 (0.08), residues: 12300 helix: 2.33 (0.05), residues: 8200 sheet: -2.43 (0.21), residues: 410 loop : -3.10 (0.11), residues: 3690 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.001 HIS k 192 PHE 0.021 0.001 PHE c 202 TYR 0.010 0.001 TYR P 142 ARG 0.008 0.000 ARG S 53 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1608 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 342 poor density : 1266 time to evaluate : 8.978 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 30 LEU cc_start: 0.9170 (tt) cc_final: 0.8914 (tp) REVERT: A 77 GLU cc_start: 0.7477 (mt-10) cc_final: 0.7197 (tm-30) REVERT: A 84 HIS cc_start: 0.8379 (OUTLIER) cc_final: 0.8145 (t-90) REVERT: A 122 GLU cc_start: 0.8266 (tp30) cc_final: 0.8025 (tp30) REVERT: A 174 MET cc_start: 0.5961 (ptm) cc_final: 0.5101 (mpp) REVERT: A 254 GLU cc_start: 0.8446 (OUTLIER) cc_final: 0.8027 (tp30) REVERT: A 288 MET cc_start: 0.8916 (mmm) cc_final: 0.8550 (mmm) REVERT: A 294 GLN cc_start: 0.8084 (mm-40) cc_final: 0.7509 (tm-30) REVERT: B 28 GLU cc_start: 0.7914 (pt0) cc_final: 0.7440 (pt0) REVERT: B 77 GLU cc_start: 0.7592 (mt-10) cc_final: 0.6916 (tm-30) REVERT: B 174 MET cc_start: 0.5922 (ptm) cc_final: 0.5158 (mpp) REVERT: B 254 GLU cc_start: 0.8337 (OUTLIER) cc_final: 0.7990 (tm-30) REVERT: B 294 GLN cc_start: 0.7920 (mm-40) cc_final: 0.7317 (tm-30) REVERT: B 298 ASN cc_start: 0.8242 (m-40) cc_final: 0.7763 (m-40) REVERT: C 27 MET cc_start: 0.8236 (mtp) cc_final: 0.7882 (mtp) REVERT: C 28 GLU cc_start: 0.7867 (pt0) cc_final: 0.7476 (pt0) REVERT: C 60 GLU cc_start: 0.7729 (tt0) cc_final: 0.7371 (tp30) REVERT: C 77 GLU cc_start: 0.7831 (mt-10) cc_final: 0.7415 (tm-30) REVERT: C 174 MET cc_start: 0.5789 (ptm) cc_final: 0.5043 (mpp) REVERT: C 294 GLN cc_start: 0.7943 (mm-40) cc_final: 0.7407 (tm-30) REVERT: C 298 ASN cc_start: 0.8334 (m110) cc_final: 0.7783 (m-40) REVERT: D 28 GLU cc_start: 0.8000 (pt0) cc_final: 0.7512 (pt0) REVERT: D 61 MET cc_start: 0.8331 (tpp) cc_final: 0.8093 (tpt) REVERT: D 77 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7371 (tm-30) REVERT: D 84 HIS cc_start: 0.8381 (OUTLIER) cc_final: 0.8038 (t-90) REVERT: D 121 ASP cc_start: 0.8555 (m-30) cc_final: 0.8066 (m-30) REVERT: D 122 GLU cc_start: 0.7496 (tp30) cc_final: 0.7273 (tp30) REVERT: D 174 MET cc_start: 0.5669 (ptm) cc_final: 0.5467 (mpp) REVERT: D 294 GLN cc_start: 0.8255 (tp40) cc_final: 0.7358 (tp40) REVERT: E 28 GLU cc_start: 0.7840 (pt0) cc_final: 0.7504 (pt0) REVERT: E 77 GLU cc_start: 0.7964 (mt-10) cc_final: 0.7060 (tm-30) REVERT: E 84 HIS cc_start: 0.8322 (OUTLIER) cc_final: 0.8054 (t-170) REVERT: E 174 MET cc_start: 0.5514 (ptm) cc_final: 0.4967 (mpp) REVERT: E 254 GLU cc_start: 0.8191 (OUTLIER) cc_final: 0.7842 (tm-30) REVERT: E 294 GLN cc_start: 0.8151 (tp40) cc_final: 0.7057 (tm-30) REVERT: E 298 ASN cc_start: 0.8058 (m110) cc_final: 0.7827 (m-40) REVERT: F 10 LEU cc_start: 0.8162 (OUTLIER) cc_final: 0.7899 (mp) REVERT: F 28 GLU cc_start: 0.8027 (pt0) cc_final: 0.7689 (pt0) REVERT: F 60 GLU cc_start: 0.7671 (tt0) cc_final: 0.7384 (tp30) REVERT: F 77 GLU cc_start: 0.8015 (mt-10) cc_final: 0.6982 (tm-30) REVERT: F 270 LYS cc_start: 0.9015 (tmmt) cc_final: 0.8810 (pttp) REVERT: F 288 MET cc_start: 0.8837 (mmm) cc_final: 0.8608 (mmm) REVERT: F 294 GLN cc_start: 0.8348 (tp40) cc_final: 0.7430 (tp40) REVERT: G 28 GLU cc_start: 0.8002 (pt0) cc_final: 0.7484 (pt0) REVERT: G 30 LEU cc_start: 0.9146 (tt) cc_final: 0.8880 (tp) REVERT: G 60 GLU cc_start: 0.7535 (tt0) cc_final: 0.7181 (tp30) REVERT: G 77 GLU cc_start: 0.8219 (mm-30) cc_final: 0.7421 (tm-30) REVERT: G 254 GLU cc_start: 0.8484 (OUTLIER) cc_final: 0.8271 (tp30) REVERT: G 294 GLN cc_start: 0.7995 (mm-40) cc_final: 0.7002 (tm-30) REVERT: G 298 ASN cc_start: 0.8266 (m-40) cc_final: 0.7666 (m-40) REVERT: H 28 GLU cc_start: 0.7993 (pt0) cc_final: 0.7489 (pt0) REVERT: H 77 GLU cc_start: 0.7870 (mt-10) cc_final: 0.7314 (tm-30) REVERT: H 174 MET cc_start: 0.6289 (ptm) cc_final: 0.5167 (mpp) REVERT: H 294 GLN cc_start: 0.8286 (mm-40) cc_final: 0.7687 (tm-30) REVERT: I 28 GLU cc_start: 0.8043 (pt0) cc_final: 0.7626 (pt0) REVERT: I 121 ASP cc_start: 0.8852 (m-30) cc_final: 0.8303 (t0) REVERT: I 174 MET cc_start: 0.5802 (ptm) cc_final: 0.5602 (mpp) REVERT: I 254 GLU cc_start: 0.8470 (OUTLIER) cc_final: 0.8118 (tp30) REVERT: I 294 GLN cc_start: 0.8345 (tp40) cc_final: 0.7327 (tm-30) REVERT: J 28 GLU cc_start: 0.8097 (pt0) cc_final: 0.7690 (pt0) REVERT: J 77 GLU cc_start: 0.7420 (mt-10) cc_final: 0.7087 (tm-30) REVERT: J 288 MET cc_start: 0.8916 (mmm) cc_final: 0.8678 (mmm) REVERT: J 294 GLN cc_start: 0.8196 (tp40) cc_final: 0.7725 (tp40) REVERT: K 10 LEU cc_start: 0.8160 (mt) cc_final: 0.7956 (mp) REVERT: K 28 GLU cc_start: 0.7815 (pt0) cc_final: 0.7408 (pt0) REVERT: K 77 GLU cc_start: 0.7946 (mt-10) cc_final: 0.7295 (tm-30) REVERT: K 122 GLU cc_start: 0.7831 (tp30) cc_final: 0.7563 (tp30) REVERT: K 174 MET cc_start: 0.5588 (ptm) cc_final: 0.5367 (mpp) REVERT: K 294 GLN cc_start: 0.8065 (mm-40) cc_final: 0.7181 (tm-30) REVERT: L 28 GLU cc_start: 0.7831 (pt0) cc_final: 0.7346 (pt0) REVERT: L 60 GLU cc_start: 0.7550 (tt0) cc_final: 0.7297 (tp30) REVERT: L 124 ASP cc_start: 0.8243 (m-30) cc_final: 0.8011 (m-30) REVERT: L 294 GLN cc_start: 0.7982 (mm-40) cc_final: 0.7126 (tm-30) REVERT: L 298 ASN cc_start: 0.8258 (m-40) cc_final: 0.7897 (m-40) REVERT: M 27 MET cc_start: 0.8390 (mtt) cc_final: 0.8105 (mtp) REVERT: M 28 GLU cc_start: 0.8115 (pt0) cc_final: 0.7465 (pt0) REVERT: M 60 GLU cc_start: 0.7568 (tt0) cc_final: 0.7308 (tp30) REVERT: M 77 GLU cc_start: 0.7910 (mt-10) cc_final: 0.7235 (tm-30) REVERT: M 174 MET cc_start: 0.5584 (ptm) cc_final: 0.5011 (mpp) REVERT: M 294 GLN cc_start: 0.7835 (mm-40) cc_final: 0.7472 (tp40) REVERT: N 28 GLU cc_start: 0.7968 (pt0) cc_final: 0.7656 (pt0) REVERT: N 60 GLU cc_start: 0.7570 (tt0) cc_final: 0.7358 (tp30) REVERT: N 61 MET cc_start: 0.8046 (tpt) cc_final: 0.7747 (tpp) REVERT: N 84 HIS cc_start: 0.8394 (OUTLIER) cc_final: 0.8166 (t-90) REVERT: N 122 GLU cc_start: 0.7642 (tp30) cc_final: 0.7330 (tp30) REVERT: N 174 MET cc_start: 0.5916 (ptm) cc_final: 0.5489 (mpp) REVERT: N 294 GLN cc_start: 0.8222 (mm-40) cc_final: 0.7661 (tm-30) REVERT: O 77 GLU cc_start: 0.7728 (mt-10) cc_final: 0.7077 (tm-30) REVERT: O 121 ASP cc_start: 0.8741 (m-30) cc_final: 0.8461 (t0) REVERT: O 122 GLU cc_start: 0.8037 (tp30) cc_final: 0.7717 (tp30) REVERT: O 294 GLN cc_start: 0.8136 (mm-40) cc_final: 0.7512 (tm-30) REVERT: P 30 LEU cc_start: 0.8953 (tp) cc_final: 0.8540 (tp) REVERT: P 60 GLU cc_start: 0.7422 (tt0) cc_final: 0.7071 (tp30) REVERT: P 92 GLU cc_start: 0.7780 (mm-30) cc_final: 0.7463 (mm-30) REVERT: P 183 GLU cc_start: 0.6793 (pm20) cc_final: 0.6192 (tm-30) REVERT: P 288 MET cc_start: 0.8888 (mmm) cc_final: 0.8501 (mmm) REVERT: P 294 GLN cc_start: 0.8332 (tp40) cc_final: 0.7282 (tm-30) REVERT: Q 28 GLU cc_start: 0.8231 (pt0) cc_final: 0.7462 (pt0) REVERT: Q 30 LEU cc_start: 0.9120 (tp) cc_final: 0.8387 (tp) REVERT: Q 60 GLU cc_start: 0.7685 (tt0) cc_final: 0.7220 (tp30) REVERT: Q 77 GLU cc_start: 0.7769 (mt-10) cc_final: 0.7228 (tm-30) REVERT: Q 183 GLU cc_start: 0.7129 (pm20) cc_final: 0.6454 (tm-30) REVERT: Q 288 MET cc_start: 0.8925 (mmm) cc_final: 0.8612 (mmm) REVERT: Q 294 GLN cc_start: 0.8054 (mm-40) cc_final: 0.7691 (tm-30) REVERT: R 5 HIS cc_start: 0.7121 (t-170) cc_final: 0.6900 (t-90) REVERT: R 60 GLU cc_start: 0.7742 (tt0) cc_final: 0.7287 (tm-30) REVERT: R 61 MET cc_start: 0.8015 (ttm) cc_final: 0.7566 (ttp) REVERT: R 92 GLU cc_start: 0.7522 (mm-30) cc_final: 0.7160 (mm-30) REVERT: R 122 GLU cc_start: 0.7912 (tp30) cc_final: 0.7613 (tp30) REVERT: R 159 ILE cc_start: 0.9169 (mm) cc_final: 0.8967 (tp) REVERT: R 254 GLU cc_start: 0.8199 (OUTLIER) cc_final: 0.7888 (tm-30) REVERT: R 288 MET cc_start: 0.9077 (mmm) cc_final: 0.8725 (mmm) REVERT: R 294 GLN cc_start: 0.8141 (tp40) cc_final: 0.7134 (tm-30) REVERT: R 298 ASN cc_start: 0.8318 (m110) cc_final: 0.7709 (m-40) REVERT: S 28 GLU cc_start: 0.7931 (pt0) cc_final: 0.7608 (pt0) REVERT: S 122 GLU cc_start: 0.7899 (tp30) cc_final: 0.7562 (tp30) REVERT: S 254 GLU cc_start: 0.8323 (OUTLIER) cc_final: 0.7834 (tm-30) REVERT: S 288 MET cc_start: 0.8882 (mmm) cc_final: 0.8659 (mmm) REVERT: S 294 GLN cc_start: 0.7964 (tp40) cc_final: 0.7246 (tp40) REVERT: T 10 LEU cc_start: 0.8258 (mt) cc_final: 0.7978 (mp) REVERT: T 28 GLU cc_start: 0.7876 (pt0) cc_final: 0.7631 (pt0) REVERT: T 53 ARG cc_start: 0.6099 (OUTLIER) cc_final: 0.4241 (tmt170) REVERT: T 61 MET cc_start: 0.5571 (ttt) cc_final: 0.4913 (ttm) REVERT: T 77 GLU cc_start: 0.8384 (mm-30) cc_final: 0.7176 (tm-30) REVERT: T 110 GLN cc_start: 0.7575 (tp40) cc_final: 0.7277 (tm-30) REVERT: T 174 MET cc_start: 0.6125 (ptm) cc_final: 0.5437 (mpp) REVERT: T 223 GLU cc_start: 0.8066 (OUTLIER) cc_final: 0.7643 (tp30) REVERT: T 294 GLN cc_start: 0.8131 (tp40) cc_final: 0.7238 (tp40) REVERT: U 28 GLU cc_start: 0.8076 (pt0) cc_final: 0.7490 (pt0) REVERT: U 174 MET cc_start: 0.5928 (ptm) cc_final: 0.5353 (mpp) REVERT: U 272 MET cc_start: 0.8272 (tpp) cc_final: 0.7928 (tpp) REVERT: U 294 GLN cc_start: 0.8016 (mm-40) cc_final: 0.7378 (tm-30) REVERT: U 298 ASN cc_start: 0.8044 (m110) cc_final: 0.7502 (m-40) REVERT: V 27 MET cc_start: 0.8426 (mtp) cc_final: 0.8177 (mtp) REVERT: V 28 GLU cc_start: 0.7899 (pt0) cc_final: 0.7347 (pt0) REVERT: V 53 ARG cc_start: 0.8030 (mtt180) cc_final: 0.7552 (tmt170) REVERT: V 92 GLU cc_start: 0.7498 (mm-30) cc_final: 0.6910 (mm-30) REVERT: V 294 GLN cc_start: 0.7851 (mm-40) cc_final: 0.7318 (tm-30) REVERT: W 28 GLU cc_start: 0.7990 (pt0) cc_final: 0.7423 (pt0) REVERT: W 77 GLU cc_start: 0.6484 (tm-30) cc_final: 0.5928 (tm-30) REVERT: W 243 GLU cc_start: 0.7847 (pt0) cc_final: 0.7579 (pt0) REVERT: W 272 MET cc_start: 0.8269 (tpp) cc_final: 0.7956 (tpp) REVERT: W 294 GLN cc_start: 0.8286 (tp40) cc_final: 0.7298 (tp40) REVERT: X 10 LEU cc_start: 0.8497 (OUTLIER) cc_final: 0.8152 (mp) REVERT: X 92 GLU cc_start: 0.8016 (mm-30) cc_final: 0.7424 (mm-30) REVERT: X 122 GLU cc_start: 0.8039 (tp30) cc_final: 0.7789 (tp30) REVERT: X 254 GLU cc_start: 0.8450 (OUTLIER) cc_final: 0.8210 (tp30) REVERT: X 288 MET cc_start: 0.8854 (mmm) cc_final: 0.8502 (mmm) REVERT: X 294 GLN cc_start: 0.8207 (mm-40) cc_final: 0.7487 (tm-30) REVERT: Y 30 LEU cc_start: 0.9203 (tt) cc_final: 0.8997 (tp) REVERT: Y 61 MET cc_start: 0.7793 (ttp) cc_final: 0.7355 (ttp) REVERT: Y 77 GLU cc_start: 0.6360 (tm-30) cc_final: 0.6057 (tm-30) REVERT: Y 122 GLU cc_start: 0.8015 (tp30) cc_final: 0.7618 (tp30) REVERT: Y 174 MET cc_start: 0.5397 (ptm) cc_final: 0.4856 (mpp) REVERT: Y 272 MET cc_start: 0.8396 (tpp) cc_final: 0.8068 (tpp) REVERT: Y 288 MET cc_start: 0.9121 (mmm) cc_final: 0.8883 (mmp) REVERT: Y 294 GLN cc_start: 0.8357 (mm-40) cc_final: 0.7369 (tm-30) REVERT: Y 298 ASN cc_start: 0.8204 (m110) cc_final: 0.7647 (m-40) REVERT: Z 27 MET cc_start: 0.8555 (mtt) cc_final: 0.8282 (mtp) REVERT: Z 28 GLU cc_start: 0.7954 (pt0) cc_final: 0.7672 (pt0) REVERT: Z 30 LEU cc_start: 0.9093 (tt) cc_final: 0.8827 (tp) REVERT: Z 92 GLU cc_start: 0.7793 (mm-30) cc_final: 0.7507 (mm-30) REVERT: Z 121 ASP cc_start: 0.8775 (m-30) cc_final: 0.8470 (t0) REVERT: Z 294 GLN cc_start: 0.8067 (mm-40) cc_final: 0.7732 (tm-30) REVERT: a 28 GLU cc_start: 0.7997 (pt0) cc_final: 0.7536 (pt0) REVERT: a 77 GLU cc_start: 0.6583 (tm-30) cc_final: 0.6342 (tm-30) REVERT: a 110 GLN cc_start: 0.8058 (mm-40) cc_final: 0.7290 (tm-30) REVERT: a 294 GLN cc_start: 0.8036 (mm-40) cc_final: 0.7355 (tm-30) REVERT: a 298 ASN cc_start: 0.8153 (m110) cc_final: 0.7629 (m-40) REVERT: b 10 LEU cc_start: 0.8282 (OUTLIER) cc_final: 0.8007 (mp) REVERT: b 53 ARG cc_start: 0.8408 (OUTLIER) cc_final: 0.7274 (tmt170) REVERT: b 122 GLU cc_start: 0.7869 (tp30) cc_final: 0.7649 (tp30) REVERT: b 128 ASN cc_start: 0.8032 (m-40) cc_final: 0.7423 (t0) REVERT: b 294 GLN cc_start: 0.8179 (tp40) cc_final: 0.7283 (tm-30) REVERT: c 28 GLU cc_start: 0.7991 (pt0) cc_final: 0.7533 (pt0) REVERT: c 60 GLU cc_start: 0.7459 (tt0) cc_final: 0.7008 (tp30) REVERT: c 122 GLU cc_start: 0.8068 (tp30) cc_final: 0.7731 (tp30) REVERT: c 174 MET cc_start: 0.5869 (ptm) cc_final: 0.5344 (ptp) REVERT: c 272 MET cc_start: 0.8043 (tpp) cc_final: 0.7711 (tpp) REVERT: c 288 MET cc_start: 0.8852 (mmm) cc_final: 0.8473 (mmm) REVERT: c 294 GLN cc_start: 0.8185 (mm-40) cc_final: 0.7257 (tm-30) REVERT: c 298 ASN cc_start: 0.8451 (m-40) cc_final: 0.8050 (m-40) REVERT: d 28 GLU cc_start: 0.7828 (pt0) cc_final: 0.7512 (pt0) REVERT: d 124 ASP cc_start: 0.8323 (m-30) cc_final: 0.8059 (m-30) REVERT: d 294 GLN cc_start: 0.7921 (tp40) cc_final: 0.7157 (tm-30) REVERT: e 28 GLU cc_start: 0.7965 (pt0) cc_final: 0.7724 (pt0) REVERT: e 174 MET cc_start: 0.6270 (ptm) cc_final: 0.5295 (mpp) REVERT: e 272 MET cc_start: 0.8174 (tpp) cc_final: 0.7870 (tpp) REVERT: f 28 GLU cc_start: 0.7819 (pt0) cc_final: 0.7462 (pt0) REVERT: f 53 ARG cc_start: 0.7780 (mtt180) cc_final: 0.7241 (ppt170) REVERT: f 128 ASN cc_start: 0.8334 (m-40) cc_final: 0.7895 (t0) REVERT: f 254 GLU cc_start: 0.8341 (OUTLIER) cc_final: 0.8011 (tm-30) REVERT: g 10 LEU cc_start: 0.8079 (mt) cc_final: 0.7661 (mp) REVERT: g 28 GLU cc_start: 0.8113 (pt0) cc_final: 0.7636 (pt0) REVERT: g 60 GLU cc_start: 0.7569 (OUTLIER) cc_final: 0.6846 (mp0) REVERT: g 67 GLN cc_start: 0.8093 (mt0) cc_final: 0.7330 (tm-30) REVERT: g 77 GLU cc_start: 0.6290 (tm-30) cc_final: 0.6008 (tm-30) REVERT: g 270 LYS cc_start: 0.8954 (tmmt) cc_final: 0.8428 (mmtm) REVERT: g 288 MET cc_start: 0.8984 (mmm) cc_final: 0.8686 (mmm) REVERT: g 294 GLN cc_start: 0.8111 (tp40) cc_final: 0.7005 (tp40) REVERT: h 28 GLU cc_start: 0.8049 (pt0) cc_final: 0.7670 (pt0) REVERT: h 53 ARG cc_start: 0.7660 (mtt180) cc_final: 0.7355 (tmt170) REVERT: h 60 GLU cc_start: 0.7459 (tt0) cc_final: 0.7126 (tp30) REVERT: h 77 GLU cc_start: 0.6648 (tm-30) cc_final: 0.6344 (tm-30) REVERT: h 122 GLU cc_start: 0.7701 (tp30) cc_final: 0.7435 (tp30) REVERT: h 174 MET cc_start: 0.5840 (ptm) cc_final: 0.5526 (mpp) REVERT: h 254 GLU cc_start: 0.8242 (OUTLIER) cc_final: 0.7751 (tt0) REVERT: h 288 MET cc_start: 0.8380 (mmm) cc_final: 0.8157 (mmt) REVERT: i 28 GLU cc_start: 0.8053 (pt0) cc_final: 0.7468 (pt0) REVERT: i 77 GLU cc_start: 0.6188 (tm-30) cc_final: 0.5910 (tm-30) REVERT: i 122 GLU cc_start: 0.6542 (mm-30) cc_final: 0.6329 (mm-30) REVERT: i 270 LYS cc_start: 0.8985 (tmmt) cc_final: 0.8307 (mptt) REVERT: i 272 MET cc_start: 0.8177 (tpp) cc_final: 0.7677 (tpp) REVERT: i 288 MET cc_start: 0.9102 (mmm) cc_final: 0.8731 (mmp) REVERT: i 294 GLN cc_start: 0.8118 (mm-40) cc_final: 0.7772 (tp40) REVERT: j 10 LEU cc_start: 0.8405 (mt) cc_final: 0.8187 (mp) REVERT: j 28 GLU cc_start: 0.8092 (pt0) cc_final: 0.7573 (pt0) REVERT: j 67 GLN cc_start: 0.8089 (OUTLIER) cc_final: 0.7576 (mt0) REVERT: j 77 GLU cc_start: 0.6578 (tm-30) cc_final: 0.6230 (tm-30) REVERT: j 92 GLU cc_start: 0.7844 (mm-30) cc_final: 0.7405 (mm-30) REVERT: j 174 MET cc_start: 0.6352 (ptm) cc_final: 0.5948 (mpp) REVERT: j 288 MET cc_start: 0.8604 (mmm) cc_final: 0.8326 (mmt) REVERT: j 294 GLN cc_start: 0.8164 (mm-40) cc_final: 0.7574 (tm-30) REVERT: j 301 GLN cc_start: 0.8813 (tp40) cc_final: 0.8598 (tp40) REVERT: k 27 MET cc_start: 0.7886 (mtp) cc_final: 0.7640 (ttm) REVERT: k 28 GLU cc_start: 0.8281 (pt0) cc_final: 0.7737 (tp30) REVERT: k 60 GLU cc_start: 0.7546 (tt0) cc_final: 0.7216 (tp30) REVERT: k 61 MET cc_start: 0.8196 (tpp) cc_final: 0.7756 (tpp) REVERT: k 122 GLU cc_start: 0.5843 (mm-30) cc_final: 0.5406 (mm-30) REVERT: k 157 PHE cc_start: 0.7789 (m-10) cc_final: 0.7471 (m-10) REVERT: k 270 LYS cc_start: 0.8998 (tmmt) cc_final: 0.8793 (pttp) REVERT: k 272 MET cc_start: 0.8239 (tpp) cc_final: 0.7937 (tpp) REVERT: k 294 GLN cc_start: 0.8154 (tp40) cc_final: 0.7316 (tm-30) REVERT: l 15 ARG cc_start: 0.8241 (mmt180) cc_final: 0.7634 (mtm180) REVERT: l 28 GLU cc_start: 0.7842 (pt0) cc_final: 0.7511 (pt0) REVERT: l 174 MET cc_start: 0.6073 (ptm) cc_final: 0.5780 (mpp) REVERT: l 254 GLU cc_start: 0.8230 (OUTLIER) cc_final: 0.7981 (tt0) REVERT: l 288 MET cc_start: 0.8345 (mmm) cc_final: 0.7890 (mmt) REVERT: m 28 GLU cc_start: 0.8191 (pt0) cc_final: 0.7946 (pt0) REVERT: m 92 GLU cc_start: 0.7125 (mm-30) cc_final: 0.6852 (mt-10) REVERT: m 223 GLU cc_start: 0.8095 (OUTLIER) cc_final: 0.7237 (tm-30) REVERT: m 270 LYS cc_start: 0.9034 (tmmt) cc_final: 0.8237 (mmtm) REVERT: m 288 MET cc_start: 0.8947 (mmm) cc_final: 0.8658 (mmp) REVERT: m 294 GLN cc_start: 0.7934 (mm-40) cc_final: 0.7149 (tm-30) REVERT: m 298 ASN cc_start: 0.8386 (m110) cc_final: 0.7929 (m-40) REVERT: n 28 GLU cc_start: 0.8034 (pt0) cc_final: 0.7511 (pt0) REVERT: n 121 ASP cc_start: 0.8716 (m-30) cc_final: 0.8283 (t0) REVERT: n 174 MET cc_start: 0.5953 (ptm) cc_final: 0.5190 (mpp) REVERT: n 294 GLN cc_start: 0.8063 (mm-40) cc_final: 0.7589 (tp40) REVERT: o 28 GLU cc_start: 0.8069 (pt0) cc_final: 0.7346 (tp30) REVERT: o 77 GLU cc_start: 0.6205 (tm-30) cc_final: 0.5673 (tm-30) REVERT: o 174 MET cc_start: 0.6010 (ptm) cc_final: 0.5363 (mpp) REVERT: o 211 ASP cc_start: 0.7053 (t70) cc_final: 0.6751 (t0) REVERT: o 270 LYS cc_start: 0.9022 (tmmt) cc_final: 0.8375 (mmtm) REVERT: o 294 GLN cc_start: 0.7805 (mm-40) cc_final: 0.7418 (tm-30) outliers start: 342 outliers final: 188 residues processed: 1554 average time/residue: 0.7590 time to fit residues: 2101.6628 Evaluate side-chains 1351 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 212 poor density : 1139 time to evaluate : 8.009 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 HIS Chi-restraints excluded: chain A residue 96 GLN Chi-restraints excluded: chain A residue 121 ASP Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 254 GLU Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain B residue 84 HIS Chi-restraints excluded: chain B residue 254 GLU Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain C residue 84 HIS Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 302 LEU Chi-restraints excluded: chain C residue 303 LEU Chi-restraints excluded: chain D residue 84 HIS Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain E residue 84 HIS Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 181 ILE Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain E residue 277 LYS Chi-restraints excluded: chain E residue 299 VAL Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain F residue 84 HIS Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 249 LEU Chi-restraints excluded: chain F residue 299 VAL Chi-restraints excluded: chain F residue 302 LEU Chi-restraints excluded: chain G residue 35 ARG Chi-restraints excluded: chain G residue 181 ILE Chi-restraints excluded: chain G residue 254 GLU Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 303 LEU Chi-restraints excluded: chain H residue 148 THR Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 299 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 303 LEU Chi-restraints excluded: chain I residue 156 VAL Chi-restraints excluded: chain I residue 171 ILE Chi-restraints excluded: chain I residue 254 GLU Chi-restraints excluded: chain I residue 261 SER Chi-restraints excluded: chain I residue 302 LEU Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 299 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 303 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 159 ILE Chi-restraints excluded: chain K residue 181 ILE Chi-restraints excluded: chain K residue 299 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 303 LEU Chi-restraints excluded: chain L residue 84 HIS Chi-restraints excluded: chain L residue 171 ILE Chi-restraints excluded: chain L residue 299 VAL Chi-restraints excluded: chain L residue 302 LEU Chi-restraints excluded: chain M residue 84 HIS Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 159 ILE Chi-restraints excluded: chain M residue 222 ASP Chi-restraints excluded: chain M residue 302 LEU Chi-restraints excluded: chain M residue 303 LEU Chi-restraints excluded: chain N residue 84 HIS Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 159 ILE Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 302 LEU Chi-restraints excluded: chain O residue 299 VAL Chi-restraints excluded: chain O residue 302 LEU Chi-restraints excluded: chain P residue 121 ASP Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain P residue 167 ILE Chi-restraints excluded: chain P residue 171 ILE Chi-restraints excluded: chain P residue 302 LEU Chi-restraints excluded: chain Q residue 84 HIS Chi-restraints excluded: chain Q residue 171 ILE Chi-restraints excluded: chain Q residue 299 VAL Chi-restraints excluded: chain Q residue 302 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain R residue 299 VAL Chi-restraints excluded: chain R residue 302 LEU Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 171 ILE Chi-restraints excluded: chain S residue 254 GLU Chi-restraints excluded: chain S residue 299 VAL Chi-restraints excluded: chain S residue 302 LEU Chi-restraints excluded: chain T residue 53 ARG Chi-restraints excluded: chain T residue 96 GLN Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 171 ILE Chi-restraints excluded: chain T residue 223 GLU Chi-restraints excluded: chain T residue 302 LEU Chi-restraints excluded: chain U residue 84 HIS Chi-restraints excluded: chain U residue 181 ILE Chi-restraints excluded: chain U residue 299 VAL Chi-restraints excluded: chain U residue 302 LEU Chi-restraints excluded: chain U residue 303 LEU Chi-restraints excluded: chain V residue 61 MET Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 96 GLN Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain V residue 181 ILE Chi-restraints excluded: chain V residue 274 GLU Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 302 LEU Chi-restraints excluded: chain W residue 156 VAL Chi-restraints excluded: chain W residue 222 ASP Chi-restraints excluded: chain W residue 249 LEU Chi-restraints excluded: chain W residue 299 VAL Chi-restraints excluded: chain W residue 302 LEU Chi-restraints excluded: chain X residue 10 LEU Chi-restraints excluded: chain X residue 12 THR Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 254 GLU Chi-restraints excluded: chain X residue 302 LEU Chi-restraints excluded: chain Y residue 52 MET Chi-restraints excluded: chain Y residue 84 HIS Chi-restraints excluded: chain Y residue 171 ILE Chi-restraints excluded: chain Y residue 299 VAL Chi-restraints excluded: chain Y residue 302 LEU Chi-restraints excluded: chain Z residue 84 HIS Chi-restraints excluded: chain Z residue 156 VAL Chi-restraints excluded: chain Z residue 159 ILE Chi-restraints excluded: chain Z residue 277 LYS Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 302 LEU Chi-restraints excluded: chain a residue 171 ILE Chi-restraints excluded: chain a residue 181 ILE Chi-restraints excluded: chain a residue 222 ASP Chi-restraints excluded: chain a residue 299 VAL Chi-restraints excluded: chain a residue 302 LEU Chi-restraints excluded: chain b residue 10 LEU Chi-restraints excluded: chain b residue 13 LEU Chi-restraints excluded: chain b residue 53 ARG Chi-restraints excluded: chain b residue 156 VAL Chi-restraints excluded: chain b residue 222 ASP Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 302 LEU Chi-restraints excluded: chain c residue 59 LEU Chi-restraints excluded: chain c residue 84 HIS Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 171 ILE Chi-restraints excluded: chain c residue 274 GLU Chi-restraints excluded: chain c residue 302 LEU Chi-restraints excluded: chain d residue 144 VAL Chi-restraints excluded: chain d residue 156 VAL Chi-restraints excluded: chain d residue 159 ILE Chi-restraints excluded: chain d residue 249 LEU Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 302 LEU Chi-restraints excluded: chain e residue 96 GLN Chi-restraints excluded: chain e residue 171 ILE Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain e residue 299 VAL Chi-restraints excluded: chain e residue 302 LEU Chi-restraints excluded: chain e residue 303 LEU Chi-restraints excluded: chain f residue 96 GLN Chi-restraints excluded: chain f residue 222 ASP Chi-restraints excluded: chain f residue 254 GLU Chi-restraints excluded: chain f residue 302 LEU Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 222 ASP Chi-restraints excluded: chain g residue 299 VAL Chi-restraints excluded: chain g residue 302 LEU Chi-restraints excluded: chain h residue 61 MET Chi-restraints excluded: chain h residue 156 VAL Chi-restraints excluded: chain h residue 159 ILE Chi-restraints excluded: chain h residue 188 ILE Chi-restraints excluded: chain h residue 254 GLU Chi-restraints excluded: chain h residue 302 LEU Chi-restraints excluded: chain i residue 13 LEU Chi-restraints excluded: chain i residue 84 HIS Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 96 GLN Chi-restraints excluded: chain i residue 159 ILE Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 299 VAL Chi-restraints excluded: chain i residue 302 LEU Chi-restraints excluded: chain j residue 67 GLN Chi-restraints excluded: chain j residue 84 HIS Chi-restraints excluded: chain j residue 96 GLN Chi-restraints excluded: chain j residue 148 THR Chi-restraints excluded: chain j residue 199 VAL Chi-restraints excluded: chain j residue 302 LEU Chi-restraints excluded: chain k residue 156 VAL Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 302 LEU Chi-restraints excluded: chain l residue 84 HIS Chi-restraints excluded: chain l residue 126 ILE Chi-restraints excluded: chain l residue 254 GLU Chi-restraints excluded: chain l residue 302 LEU Chi-restraints excluded: chain m residue 96 GLN Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 223 GLU Chi-restraints excluded: chain m residue 299 VAL Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain n residue 61 MET Chi-restraints excluded: chain n residue 84 HIS Chi-restraints excluded: chain n residue 96 GLN Chi-restraints excluded: chain n residue 159 ILE Chi-restraints excluded: chain n residue 179 LEU Chi-restraints excluded: chain n residue 302 LEU Chi-restraints excluded: chain o residue 299 VAL Chi-restraints excluded: chain o residue 302 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 400 optimal weight: 8.9990 chunk 1070 optimal weight: 10.0000 chunk 235 optimal weight: 20.0000 chunk 698 optimal weight: 9.9990 chunk 293 optimal weight: 10.0000 chunk 1190 optimal weight: 9.9990 chunk 987 optimal weight: 9.9990 chunk 551 optimal weight: 1.9990 chunk 98 optimal weight: 8.9990 chunk 393 optimal weight: 0.9990 chunk 624 optimal weight: 5.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** A 151 ASN ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** A 162 ASN ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 4 ASN ** D 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 162 ASN E 4 ASN ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** G 162 ASN ** G 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** H 37 ASN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 244 HIS J 298 ASN K 128 ASN ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 4 ASN O 128 ASN ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** P 162 ASN P 283 GLN Q 128 ASN ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 4 ASN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** S 248 ASN T 5 HIS ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 162 ASN V 5 HIS ** V 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 5 HIS ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 5 HIS b 37 ASN ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 278 ASN c 4 ASN ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 128 ASN ** g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 298 ASN ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 4 ASN i 128 ASN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 5 HIS ** j 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 4 ASN m 128 ASN ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 278 ASN ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** o 128 ASN ** o 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 34 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7832 moved from start: 0.5735 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.074 93439 Z= 0.327 Angle : 0.711 11.028 126075 Z= 0.372 Chirality : 0.044 0.446 14965 Planarity : 0.003 0.039 17097 Dihedral : 6.405 58.174 13007 Min Nonbonded Distance : 2.097 Molprobity Statistics. All-atom Clashscore : 18.18 Ramachandran Plot: Outliers : 0.38 % Allowed : 9.58 % Favored : 90.04 % Rotamer: Outliers : 3.70 % Allowed : 16.21 % Favored : 80.09 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.03 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 0.74 (0.08), residues: 12300 helix: 2.14 (0.05), residues: 8159 sheet: -2.31 (0.21), residues: 410 loop : -3.19 (0.11), residues: 3731 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HIS G 5 PHE 0.024 0.002 PHE i 214 TYR 0.012 0.002 TYR M 142 ARG 0.010 0.001 ARG S 53 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1563 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 370 poor density : 1193 time to evaluate : 8.568 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: A 77 GLU cc_start: 0.7584 (mt-10) cc_final: 0.7294 (tm-30) REVERT: A 84 HIS cc_start: 0.8551 (OUTLIER) cc_final: 0.8335 (t-90) REVERT: A 174 MET cc_start: 0.5930 (ptm) cc_final: 0.5468 (ptp) REVERT: A 254 GLU cc_start: 0.8497 (OUTLIER) cc_final: 0.8126 (tt0) REVERT: A 294 GLN cc_start: 0.8103 (mm-40) cc_final: 0.7598 (tm-30) REVERT: B 28 GLU cc_start: 0.8002 (pt0) cc_final: 0.7547 (pt0) REVERT: B 30 LEU cc_start: 0.9013 (tt) cc_final: 0.8655 (tp) REVERT: B 61 MET cc_start: 0.7782 (tpp) cc_final: 0.7559 (tpp) REVERT: B 77 GLU cc_start: 0.7917 (mt-10) cc_final: 0.7232 (tm-30) REVERT: B 174 MET cc_start: 0.5950 (ptm) cc_final: 0.5163 (mpp) REVERT: B 197 LEU cc_start: 0.6949 (OUTLIER) cc_final: 0.6595 (pp) REVERT: B 254 GLU cc_start: 0.8416 (OUTLIER) cc_final: 0.7967 (tm-30) REVERT: B 294 GLN cc_start: 0.8342 (mm-40) cc_final: 0.7560 (tm-30) REVERT: C 28 GLU cc_start: 0.7908 (pt0) cc_final: 0.7493 (pt0) REVERT: C 60 GLU cc_start: 0.7648 (tt0) cc_final: 0.7391 (tp30) REVERT: C 61 MET cc_start: 0.8112 (tpt) cc_final: 0.7762 (tpt) REVERT: C 77 GLU cc_start: 0.7921 (mt-10) cc_final: 0.7446 (tm-30) REVERT: C 174 MET cc_start: 0.5796 (ptm) cc_final: 0.5304 (ptp) REVERT: C 294 GLN cc_start: 0.8105 (mm-40) cc_final: 0.7844 (tp40) REVERT: D 28 GLU cc_start: 0.8002 (pt0) cc_final: 0.7549 (pt0) REVERT: D 61 MET cc_start: 0.8502 (tpp) cc_final: 0.8265 (tpt) REVERT: D 77 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7203 (tm-30) REVERT: D 121 ASP cc_start: 0.8524 (m-30) cc_final: 0.8305 (m-30) REVERT: D 122 GLU cc_start: 0.7804 (tp30) cc_final: 0.7529 (tp30) REVERT: D 174 MET cc_start: 0.5838 (ptm) cc_final: 0.5505 (mpp) REVERT: D 294 GLN cc_start: 0.8443 (tp40) cc_final: 0.7423 (tp40) REVERT: E 28 GLU cc_start: 0.7879 (pt0) cc_final: 0.7563 (pt0) REVERT: E 60 GLU cc_start: 0.7613 (tt0) cc_final: 0.7402 (tp30) REVERT: E 77 GLU cc_start: 0.8107 (mt-10) cc_final: 0.7137 (tm-30) REVERT: E 84 HIS cc_start: 0.8434 (OUTLIER) cc_final: 0.8167 (t-170) REVERT: E 110 GLN cc_start: 0.7522 (tp40) cc_final: 0.7225 (tm-30) REVERT: E 174 MET cc_start: 0.5667 (ptm) cc_final: 0.5226 (mpp) REVERT: E 254 GLU cc_start: 0.8257 (OUTLIER) cc_final: 0.7773 (tm-30) REVERT: E 294 GLN cc_start: 0.8418 (tp40) cc_final: 0.7542 (tp40) REVERT: F 10 LEU cc_start: 0.8231 (OUTLIER) cc_final: 0.8004 (mp) REVERT: F 28 GLU cc_start: 0.7966 (pt0) cc_final: 0.7746 (pt0) REVERT: F 60 GLU cc_start: 0.7572 (tt0) cc_final: 0.7325 (tp30) REVERT: F 270 LYS cc_start: 0.9079 (tmmt) cc_final: 0.8789 (pttp) REVERT: F 288 MET cc_start: 0.8796 (mmm) cc_final: 0.8586 (mmm) REVERT: F 294 GLN cc_start: 0.8631 (tp40) cc_final: 0.7713 (tp40) REVERT: G 28 GLU cc_start: 0.8000 (pt0) cc_final: 0.7480 (pt0) REVERT: G 30 LEU cc_start: 0.9119 (tt) cc_final: 0.8759 (tp) REVERT: G 60 GLU cc_start: 0.7544 (tt0) cc_final: 0.7326 (tp30) REVERT: G 77 GLU cc_start: 0.8231 (mm-30) cc_final: 0.7402 (tm-30) REVERT: G 294 GLN cc_start: 0.8200 (mm-40) cc_final: 0.7376 (tm-30) REVERT: H 28 GLU cc_start: 0.7998 (pt0) cc_final: 0.7510 (pt0) REVERT: H 60 GLU cc_start: 0.7712 (tt0) cc_final: 0.7227 (tm-30) REVERT: H 77 GLU cc_start: 0.7977 (mt-10) cc_final: 0.7377 (tm-30) REVERT: H 174 MET cc_start: 0.6300 (ptm) cc_final: 0.5292 (mpp) REVERT: H 294 GLN cc_start: 0.8438 (mm-40) cc_final: 0.7399 (tm-30) REVERT: I 28 GLU cc_start: 0.8079 (pt0) cc_final: 0.7873 (pt0) REVERT: I 121 ASP cc_start: 0.8755 (m-30) cc_final: 0.8236 (t0) REVERT: I 254 GLU cc_start: 0.8516 (OUTLIER) cc_final: 0.8258 (tp30) REVERT: I 294 GLN cc_start: 0.8422 (tp40) cc_final: 0.7353 (tm-30) REVERT: J 28 GLU cc_start: 0.8141 (pt0) cc_final: 0.7721 (pt0) REVERT: J 77 GLU cc_start: 0.7503 (mt-10) cc_final: 0.7103 (tm-30) REVERT: J 84 HIS cc_start: 0.8543 (OUTLIER) cc_final: 0.8294 (t-170) REVERT: J 288 MET cc_start: 0.8754 (mmm) cc_final: 0.8498 (mmp) REVERT: J 294 GLN cc_start: 0.8290 (tp40) cc_final: 0.7925 (tp40) REVERT: K 10 LEU cc_start: 0.8209 (mt) cc_final: 0.7948 (mp) REVERT: K 28 GLU cc_start: 0.7775 (pt0) cc_final: 0.7357 (pt0) REVERT: K 77 GLU cc_start: 0.7956 (mt-10) cc_final: 0.7458 (tm-30) REVERT: K 122 GLU cc_start: 0.8206 (tp30) cc_final: 0.7833 (tp30) REVERT: K 174 MET cc_start: 0.5782 (ptm) cc_final: 0.5411 (mpp) REVERT: K 277 LYS cc_start: 0.8367 (OUTLIER) cc_final: 0.8138 (tttm) REVERT: K 294 GLN cc_start: 0.8249 (mm-40) cc_final: 0.7534 (tm-30) REVERT: L 28 GLU cc_start: 0.7893 (pt0) cc_final: 0.7428 (pt0) REVERT: L 60 GLU cc_start: 0.7532 (tt0) cc_final: 0.7294 (tp30) REVERT: L 124 ASP cc_start: 0.8308 (m-30) cc_final: 0.8039 (m-30) REVERT: L 197 LEU cc_start: 0.6509 (OUTLIER) cc_final: 0.6295 (pp) REVERT: L 294 GLN cc_start: 0.8291 (mm-40) cc_final: 0.7427 (tm-30) REVERT: M 28 GLU cc_start: 0.8126 (pt0) cc_final: 0.7449 (pt0) REVERT: M 60 GLU cc_start: 0.7623 (tt0) cc_final: 0.7416 (tp30) REVERT: M 77 GLU cc_start: 0.7925 (mt-10) cc_final: 0.7299 (tm-30) REVERT: M 294 GLN cc_start: 0.8051 (mm-40) cc_final: 0.7575 (tp40) REVERT: N 28 GLU cc_start: 0.7901 (pt0) cc_final: 0.7632 (pt0) REVERT: N 61 MET cc_start: 0.8255 (tpt) cc_final: 0.7976 (tpp) REVERT: N 84 HIS cc_start: 0.8492 (OUTLIER) cc_final: 0.8262 (t-90) REVERT: N 121 ASP cc_start: 0.8804 (m-30) cc_final: 0.8421 (t0) REVERT: N 174 MET cc_start: 0.5922 (ptm) cc_final: 0.5607 (mpp) REVERT: N 294 GLN cc_start: 0.8383 (mm-40) cc_final: 0.7780 (tm-30) REVERT: O 77 GLU cc_start: 0.7834 (mt-10) cc_final: 0.7113 (tm-30) REVERT: O 110 GLN cc_start: 0.7392 (tp40) cc_final: 0.7147 (tm-30) REVERT: O 122 GLU cc_start: 0.8181 (tp30) cc_final: 0.7896 (tp30) REVERT: O 294 GLN cc_start: 0.8226 (mm-40) cc_final: 0.7550 (tm-30) REVERT: P 60 GLU cc_start: 0.7491 (tt0) cc_final: 0.7172 (tp30) REVERT: P 92 GLU cc_start: 0.7693 (mm-30) cc_final: 0.7458 (mm-30) REVERT: P 288 MET cc_start: 0.8831 (mmm) cc_final: 0.8420 (mmm) REVERT: P 294 GLN cc_start: 0.8530 (tp40) cc_final: 0.7406 (tm-30) REVERT: Q 28 GLU cc_start: 0.8170 (pt0) cc_final: 0.7446 (pt0) REVERT: Q 60 GLU cc_start: 0.7734 (tt0) cc_final: 0.7288 (tp30) REVERT: Q 77 GLU cc_start: 0.7912 (mt-10) cc_final: 0.7275 (tm-30) REVERT: Q 108 ASP cc_start: 0.6570 (m-30) cc_final: 0.6327 (t70) REVERT: R 13 LEU cc_start: 0.9369 (OUTLIER) cc_final: 0.9135 (mm) REVERT: R 60 GLU cc_start: 0.7753 (tt0) cc_final: 0.7292 (tm-30) REVERT: R 61 MET cc_start: 0.8076 (ttm) cc_final: 0.7824 (ttp) REVERT: R 92 GLU cc_start: 0.7504 (mm-30) cc_final: 0.7208 (mm-30) REVERT: R 122 GLU cc_start: 0.7943 (tp30) cc_final: 0.7608 (tp30) REVERT: R 254 GLU cc_start: 0.8291 (OUTLIER) cc_final: 0.8065 (pt0) REVERT: R 294 GLN cc_start: 0.8418 (tp40) cc_final: 0.7655 (tp40) REVERT: S 28 GLU cc_start: 0.7919 (pt0) cc_final: 0.7533 (pt0) REVERT: S 84 HIS cc_start: 0.8321 (OUTLIER) cc_final: 0.7220 (t-90) REVERT: S 122 GLU cc_start: 0.8009 (tp30) cc_final: 0.7636 (tp30) REVERT: S 197 LEU cc_start: 0.7319 (OUTLIER) cc_final: 0.7102 (pp) REVERT: S 254 GLU cc_start: 0.8344 (OUTLIER) cc_final: 0.7894 (tm-30) REVERT: S 288 MET cc_start: 0.8887 (mmm) cc_final: 0.8686 (mmm) REVERT: S 294 GLN cc_start: 0.7964 (tp40) cc_final: 0.7186 (tp40) REVERT: T 28 GLU cc_start: 0.7877 (pt0) cc_final: 0.7511 (pt0) REVERT: T 53 ARG cc_start: 0.5873 (OUTLIER) cc_final: 0.4071 (tmt170) REVERT: T 77 GLU cc_start: 0.8423 (mm-30) cc_final: 0.7278 (tm-30) REVERT: T 84 HIS cc_start: 0.8286 (OUTLIER) cc_final: 0.8071 (t-90) REVERT: T 92 GLU cc_start: 0.8046 (mm-30) cc_final: 0.7379 (mm-30) REVERT: T 110 GLN cc_start: 0.7691 (tp40) cc_final: 0.7378 (tm-30) REVERT: T 223 GLU cc_start: 0.8231 (OUTLIER) cc_final: 0.7017 (tm-30) REVERT: T 294 GLN cc_start: 0.8161 (tp40) cc_final: 0.7440 (tm-30) REVERT: U 28 GLU cc_start: 0.8033 (pt0) cc_final: 0.7425 (pt0) REVERT: U 272 MET cc_start: 0.8211 (tpp) cc_final: 0.7935 (tpp) REVERT: U 294 GLN cc_start: 0.8282 (mm-40) cc_final: 0.7675 (tm-30) REVERT: V 28 GLU cc_start: 0.7873 (pt0) cc_final: 0.7248 (pt0) REVERT: V 92 GLU cc_start: 0.7610 (mm-30) cc_final: 0.6987 (mm-30) REVERT: W 28 GLU cc_start: 0.7910 (pt0) cc_final: 0.7311 (pt0) REVERT: W 77 GLU cc_start: 0.6478 (tm-30) cc_final: 0.6212 (tm-30) REVERT: W 243 GLU cc_start: 0.7850 (pt0) cc_final: 0.7561 (pt0) REVERT: W 272 MET cc_start: 0.8262 (tpp) cc_final: 0.7941 (tpp) REVERT: W 294 GLN cc_start: 0.8490 (tp40) cc_final: 0.7417 (tm-30) REVERT: X 84 HIS cc_start: 0.8350 (OUTLIER) cc_final: 0.7753 (t-170) REVERT: X 122 GLU cc_start: 0.8150 (tp30) cc_final: 0.7753 (tp30) REVERT: X 254 GLU cc_start: 0.8499 (OUTLIER) cc_final: 0.8246 (tp30) REVERT: X 288 MET cc_start: 0.8843 (mmm) cc_final: 0.8487 (mmm) REVERT: Y 30 LEU cc_start: 0.9097 (tt) cc_final: 0.8752 (tp) REVERT: Y 61 MET cc_start: 0.8107 (ttp) cc_final: 0.7644 (ttp) REVERT: Y 77 GLU cc_start: 0.6328 (tm-30) cc_final: 0.6007 (tm-30) REVERT: Y 122 GLU cc_start: 0.8015 (tp30) cc_final: 0.7785 (tp30) REVERT: Y 272 MET cc_start: 0.8435 (tpp) cc_final: 0.8127 (tpp) REVERT: Y 288 MET cc_start: 0.9133 (mmm) cc_final: 0.8921 (mmm) REVERT: Y 294 GLN cc_start: 0.8578 (mm-40) cc_final: 0.7669 (tm-30) REVERT: Z 27 MET cc_start: 0.8549 (mtt) cc_final: 0.8308 (mtp) REVERT: Z 28 GLU cc_start: 0.8019 (pt0) cc_final: 0.7747 (pt0) REVERT: Z 30 LEU cc_start: 0.9046 (tt) cc_final: 0.8731 (tp) REVERT: Z 121 ASP cc_start: 0.8724 (m-30) cc_final: 0.8445 (t0) REVERT: Z 122 GLU cc_start: 0.8086 (tp30) cc_final: 0.7726 (tp30) REVERT: Z 294 GLN cc_start: 0.8207 (mm-40) cc_final: 0.7616 (tm-30) REVERT: a 28 GLU cc_start: 0.8000 (pt0) cc_final: 0.7448 (pt0) REVERT: a 61 MET cc_start: 0.8125 (tpp) cc_final: 0.7788 (tpp) REVERT: a 77 GLU cc_start: 0.6657 (tm-30) cc_final: 0.6431 (tm-30) REVERT: a 197 LEU cc_start: 0.7021 (OUTLIER) cc_final: 0.6797 (pt) REVERT: a 294 GLN cc_start: 0.8248 (mm-40) cc_final: 0.7651 (tm-30) REVERT: b 10 LEU cc_start: 0.8348 (OUTLIER) cc_final: 0.8103 (mp) REVERT: b 53 ARG cc_start: 0.8075 (OUTLIER) cc_final: 0.7289 (tmt170) REVERT: b 110 GLN cc_start: 0.7063 (tp40) cc_final: 0.6827 (tm-30) REVERT: b 128 ASN cc_start: 0.8149 (m-40) cc_final: 0.7473 (t0) REVERT: b 294 GLN cc_start: 0.8447 (tp40) cc_final: 0.7426 (tm-30) REVERT: c 28 GLU cc_start: 0.8072 (pt0) cc_final: 0.7598 (pt0) REVERT: c 60 GLU cc_start: 0.7445 (tt0) cc_final: 0.7003 (tp30) REVERT: c 122 GLU cc_start: 0.8295 (tp30) cc_final: 0.7966 (tp30) REVERT: c 174 MET cc_start: 0.6073 (ptm) cc_final: 0.5547 (ptp) REVERT: c 272 MET cc_start: 0.8104 (tpp) cc_final: 0.7746 (tpp) REVERT: c 288 MET cc_start: 0.8852 (mmm) cc_final: 0.8548 (mmm) REVERT: c 294 GLN cc_start: 0.8380 (mm-40) cc_final: 0.7527 (tm-30) REVERT: d 28 GLU cc_start: 0.7789 (pt0) cc_final: 0.7462 (pt0) REVERT: d 294 GLN cc_start: 0.8045 (tp40) cc_final: 0.7184 (tm-30) REVERT: e 28 GLU cc_start: 0.7968 (pt0) cc_final: 0.7723 (pt0) REVERT: e 174 MET cc_start: 0.6190 (ptm) cc_final: 0.5196 (mpp) REVERT: e 272 MET cc_start: 0.8181 (tpp) cc_final: 0.7749 (tpp) REVERT: f 53 ARG cc_start: 0.7769 (mtt180) cc_final: 0.7290 (ppt170) REVERT: f 110 GLN cc_start: 0.8213 (mt0) cc_final: 0.6919 (tm-30) REVERT: f 174 MET cc_start: 0.6428 (mpp) cc_final: 0.6022 (mtp) REVERT: f 254 GLU cc_start: 0.8459 (OUTLIER) cc_final: 0.7911 (pt0) REVERT: g 28 GLU cc_start: 0.8080 (pt0) cc_final: 0.7595 (pt0) REVERT: g 60 GLU cc_start: 0.7608 (OUTLIER) cc_final: 0.6885 (mp0) REVERT: g 270 LYS cc_start: 0.8951 (tmmt) cc_final: 0.8463 (mmtm) REVERT: g 288 MET cc_start: 0.9008 (mmm) cc_final: 0.8689 (mmm) REVERT: g 294 GLN cc_start: 0.8163 (tp40) cc_final: 0.7110 (tm-30) REVERT: h 28 GLU cc_start: 0.8077 (pt0) cc_final: 0.7752 (pt0) REVERT: h 53 ARG cc_start: 0.7550 (mtt180) cc_final: 0.7282 (tmt170) REVERT: h 60 GLU cc_start: 0.7398 (tt0) cc_final: 0.7019 (tp30) REVERT: h 77 GLU cc_start: 0.6744 (tm-30) cc_final: 0.6491 (tm-30) REVERT: h 122 GLU cc_start: 0.7912 (tp30) cc_final: 0.7620 (tp30) REVERT: h 174 MET cc_start: 0.5855 (ptm) cc_final: 0.5272 (ptp) REVERT: h 254 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7824 (tt0) REVERT: i 28 GLU cc_start: 0.8019 (pt0) cc_final: 0.7457 (pt0) REVERT: i 270 LYS cc_start: 0.9023 (tmmt) cc_final: 0.8364 (mptt) REVERT: i 272 MET cc_start: 0.8247 (tpp) cc_final: 0.7756 (tpp) REVERT: i 288 MET cc_start: 0.9012 (mmm) cc_final: 0.8744 (mmm) REVERT: i 294 GLN cc_start: 0.8201 (mm-40) cc_final: 0.7283 (tm-30) REVERT: j 28 GLU cc_start: 0.8077 (pt0) cc_final: 0.7543 (pt0) REVERT: j 67 GLN cc_start: 0.8149 (OUTLIER) cc_final: 0.7605 (mt0) REVERT: j 92 GLU cc_start: 0.7863 (mm-30) cc_final: 0.7435 (mm-30) REVERT: j 174 MET cc_start: 0.6578 (ptm) cc_final: 0.5593 (mpp) REVERT: j 288 MET cc_start: 0.8645 (mmm) cc_final: 0.8360 (mmt) REVERT: k 28 GLU cc_start: 0.8248 (pt0) cc_final: 0.7843 (pt0) REVERT: k 60 GLU cc_start: 0.7468 (tt0) cc_final: 0.7239 (tp30) REVERT: k 61 MET cc_start: 0.8490 (tpp) cc_final: 0.8065 (tpp) REVERT: k 122 GLU cc_start: 0.5738 (mm-30) cc_final: 0.5304 (mm-30) REVERT: k 270 LYS cc_start: 0.9034 (tmmt) cc_final: 0.8360 (mmtm) REVERT: k 271 GLU cc_start: 0.8368 (tm-30) cc_final: 0.8160 (tm-30) REVERT: k 294 GLN cc_start: 0.8296 (tp40) cc_final: 0.7453 (tm-30) REVERT: l 15 ARG cc_start: 0.8371 (mmt180) cc_final: 0.7576 (mtm180) REVERT: l 28 GLU cc_start: 0.7814 (pt0) cc_final: 0.7485 (pt0) REVERT: l 92 GLU cc_start: 0.7778 (mm-30) cc_final: 0.7334 (mm-30) REVERT: l 174 MET cc_start: 0.6283 (ptm) cc_final: 0.5765 (ptp) REVERT: l 288 MET cc_start: 0.8424 (mmm) cc_final: 0.7963 (mmt) REVERT: m 28 GLU cc_start: 0.8286 (pt0) cc_final: 0.8030 (pt0) REVERT: m 92 GLU cc_start: 0.6823 (mm-30) cc_final: 0.6553 (mt-10) REVERT: m 288 MET cc_start: 0.8997 (mmm) cc_final: 0.8748 (mmp) REVERT: m 294 GLN cc_start: 0.8243 (mm-40) cc_final: 0.7616 (tp40) REVERT: n 28 GLU cc_start: 0.8049 (pt0) cc_final: 0.7593 (pt0) REVERT: n 92 GLU cc_start: 0.7715 (mm-30) cc_final: 0.7453 (mm-30) REVERT: n 121 ASP cc_start: 0.8703 (m-30) cc_final: 0.8351 (t0) REVERT: n 174 MET cc_start: 0.6119 (ptm) cc_final: 0.5222 (mpp) REVERT: o 28 GLU cc_start: 0.8028 (pt0) cc_final: 0.7295 (tp30) REVERT: o 77 GLU cc_start: 0.6412 (tm-30) cc_final: 0.6174 (tm-30) REVERT: o 191 LEU cc_start: 0.6823 (pp) cc_final: 0.6618 (mp) REVERT: o 211 ASP cc_start: 0.6990 (t70) cc_final: 0.6713 (t70) REVERT: o 270 LYS cc_start: 0.9099 (tmmt) cc_final: 0.8501 (mmtm) outliers start: 370 outliers final: 227 residues processed: 1513 average time/residue: 0.7577 time to fit residues: 2048.0955 Evaluate side-chains 1339 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 256 poor density : 1083 time to evaluate : 8.017 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 84 HIS Chi-restraints excluded: chain A residue 96 GLN Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 202 PHE Chi-restraints excluded: chain A residue 254 GLU Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain B residue 84 HIS Chi-restraints excluded: chain B residue 197 LEU Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 254 GLU Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain C residue 84 HIS Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 302 LEU Chi-restraints excluded: chain C residue 303 LEU Chi-restraints excluded: chain D residue 274 GLU Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain E residue 84 HIS Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 254 GLU Chi-restraints excluded: chain E residue 274 GLU Chi-restraints excluded: chain E residue 277 LYS Chi-restraints excluded: chain E residue 299 VAL Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain F residue 84 HIS Chi-restraints excluded: chain F residue 156 VAL Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 249 LEU Chi-restraints excluded: chain F residue 299 VAL Chi-restraints excluded: chain F residue 302 LEU Chi-restraints excluded: chain G residue 35 ARG Chi-restraints excluded: chain G residue 171 ILE Chi-restraints excluded: chain G residue 181 ILE Chi-restraints excluded: chain G residue 197 LEU Chi-restraints excluded: chain G residue 299 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain H residue 84 HIS Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 218 LEU Chi-restraints excluded: chain H residue 299 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain I residue 156 VAL Chi-restraints excluded: chain I residue 171 ILE Chi-restraints excluded: chain I residue 222 ASP Chi-restraints excluded: chain I residue 254 GLU Chi-restraints excluded: chain I residue 261 SER Chi-restraints excluded: chain I residue 302 LEU Chi-restraints excluded: chain J residue 84 HIS Chi-restraints excluded: chain J residue 148 THR Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 159 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 299 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 303 LEU Chi-restraints excluded: chain K residue 12 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 159 ILE Chi-restraints excluded: chain K residue 277 LYS Chi-restraints excluded: chain K residue 299 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 303 LEU Chi-restraints excluded: chain L residue 84 HIS Chi-restraints excluded: chain L residue 171 ILE Chi-restraints excluded: chain L residue 197 LEU Chi-restraints excluded: chain L residue 299 VAL Chi-restraints excluded: chain L residue 302 LEU Chi-restraints excluded: chain M residue 84 HIS Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 159 ILE Chi-restraints excluded: chain M residue 222 ASP Chi-restraints excluded: chain M residue 299 VAL Chi-restraints excluded: chain M residue 302 LEU Chi-restraints excluded: chain N residue 84 HIS Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 159 ILE Chi-restraints excluded: chain N residue 222 ASP Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 302 LEU Chi-restraints excluded: chain O residue 299 VAL Chi-restraints excluded: chain O residue 302 LEU Chi-restraints excluded: chain P residue 121 ASP Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain P residue 171 ILE Chi-restraints excluded: chain P residue 188 ILE Chi-restraints excluded: chain P residue 299 VAL Chi-restraints excluded: chain P residue 302 LEU Chi-restraints excluded: chain Q residue 84 HIS Chi-restraints excluded: chain Q residue 159 ILE Chi-restraints excluded: chain Q residue 171 ILE Chi-restraints excluded: chain Q residue 299 VAL Chi-restraints excluded: chain Q residue 302 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 13 LEU Chi-restraints excluded: chain R residue 138 LEU Chi-restraints excluded: chain R residue 254 GLU Chi-restraints excluded: chain R residue 299 VAL Chi-restraints excluded: chain R residue 302 LEU Chi-restraints excluded: chain R residue 303 LEU Chi-restraints excluded: chain S residue 84 HIS Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 171 ILE Chi-restraints excluded: chain S residue 197 LEU Chi-restraints excluded: chain S residue 254 GLU Chi-restraints excluded: chain S residue 299 VAL Chi-restraints excluded: chain S residue 302 LEU Chi-restraints excluded: chain T residue 53 ARG Chi-restraints excluded: chain T residue 84 HIS Chi-restraints excluded: chain T residue 96 GLN Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 171 ILE Chi-restraints excluded: chain T residue 223 GLU Chi-restraints excluded: chain T residue 274 GLU Chi-restraints excluded: chain T residue 299 VAL Chi-restraints excluded: chain T residue 302 LEU Chi-restraints excluded: chain U residue 84 HIS Chi-restraints excluded: chain U residue 181 ILE Chi-restraints excluded: chain U residue 222 ASP Chi-restraints excluded: chain U residue 299 VAL Chi-restraints excluded: chain U residue 302 LEU Chi-restraints excluded: chain U residue 303 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 96 GLN Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain V residue 181 ILE Chi-restraints excluded: chain V residue 191 LEU Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 302 LEU Chi-restraints excluded: chain W residue 156 VAL Chi-restraints excluded: chain W residue 222 ASP Chi-restraints excluded: chain W residue 249 LEU Chi-restraints excluded: chain W residue 299 VAL Chi-restraints excluded: chain W residue 302 LEU Chi-restraints excluded: chain X residue 12 THR Chi-restraints excluded: chain X residue 84 HIS Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 254 GLU Chi-restraints excluded: chain X residue 299 VAL Chi-restraints excluded: chain X residue 302 LEU Chi-restraints excluded: chain Y residue 84 HIS Chi-restraints excluded: chain Y residue 171 ILE Chi-restraints excluded: chain Y residue 299 VAL Chi-restraints excluded: chain Y residue 302 LEU Chi-restraints excluded: chain Z residue 84 HIS Chi-restraints excluded: chain Z residue 159 ILE Chi-restraints excluded: chain Z residue 277 LYS Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 302 LEU Chi-restraints excluded: chain a residue 96 GLN Chi-restraints excluded: chain a residue 159 ILE Chi-restraints excluded: chain a residue 179 LEU Chi-restraints excluded: chain a residue 197 LEU Chi-restraints excluded: chain a residue 222 ASP Chi-restraints excluded: chain a residue 299 VAL Chi-restraints excluded: chain a residue 302 LEU Chi-restraints excluded: chain a residue 303 LEU Chi-restraints excluded: chain b residue 10 LEU Chi-restraints excluded: chain b residue 13 LEU Chi-restraints excluded: chain b residue 37 ASN Chi-restraints excluded: chain b residue 53 ARG Chi-restraints excluded: chain b residue 156 VAL Chi-restraints excluded: chain b residue 181 ILE Chi-restraints excluded: chain b residue 222 ASP Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 302 LEU Chi-restraints excluded: chain c residue 4 ASN Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 274 GLU Chi-restraints excluded: chain c residue 289 LEU Chi-restraints excluded: chain c residue 299 VAL Chi-restraints excluded: chain c residue 302 LEU Chi-restraints excluded: chain d residue 13 LEU Chi-restraints excluded: chain d residue 144 VAL Chi-restraints excluded: chain d residue 156 VAL Chi-restraints excluded: chain d residue 159 ILE Chi-restraints excluded: chain d residue 222 ASP Chi-restraints excluded: chain d residue 249 LEU Chi-restraints excluded: chain d residue 274 GLU Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 302 LEU Chi-restraints excluded: chain e residue 12 THR Chi-restraints excluded: chain e residue 96 GLN Chi-restraints excluded: chain e residue 171 ILE Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain e residue 299 VAL Chi-restraints excluded: chain e residue 302 LEU Chi-restraints excluded: chain e residue 303 LEU Chi-restraints excluded: chain f residue 96 GLN Chi-restraints excluded: chain f residue 222 ASP Chi-restraints excluded: chain f residue 254 GLU Chi-restraints excluded: chain f residue 299 VAL Chi-restraints excluded: chain f residue 302 LEU Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 202 PHE Chi-restraints excluded: chain g residue 222 ASP Chi-restraints excluded: chain g residue 298 ASN Chi-restraints excluded: chain g residue 299 VAL Chi-restraints excluded: chain g residue 302 LEU Chi-restraints excluded: chain h residue 61 MET Chi-restraints excluded: chain h residue 156 VAL Chi-restraints excluded: chain h residue 188 ILE Chi-restraints excluded: chain h residue 254 GLU Chi-restraints excluded: chain h residue 302 LEU Chi-restraints excluded: chain i residue 13 LEU Chi-restraints excluded: chain i residue 84 HIS Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 96 GLN Chi-restraints excluded: chain i residue 159 ILE Chi-restraints excluded: chain i residue 298 ASN Chi-restraints excluded: chain i residue 299 VAL Chi-restraints excluded: chain i residue 302 LEU Chi-restraints excluded: chain j residue 67 GLN Chi-restraints excluded: chain j residue 84 HIS Chi-restraints excluded: chain j residue 96 GLN Chi-restraints excluded: chain j residue 302 LEU Chi-restraints excluded: chain k residue 156 VAL Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 171 ILE Chi-restraints excluded: chain k residue 299 VAL Chi-restraints excluded: chain k residue 302 LEU Chi-restraints excluded: chain l residue 84 HIS Chi-restraints excluded: chain l residue 126 ILE Chi-restraints excluded: chain l residue 143 LYS Chi-restraints excluded: chain l residue 299 VAL Chi-restraints excluded: chain l residue 302 LEU Chi-restraints excluded: chain m residue 96 GLN Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 202 PHE Chi-restraints excluded: chain m residue 218 LEU Chi-restraints excluded: chain m residue 274 GLU Chi-restraints excluded: chain m residue 299 VAL Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain n residue 61 MET Chi-restraints excluded: chain n residue 84 HIS Chi-restraints excluded: chain n residue 96 GLN Chi-restraints excluded: chain n residue 159 ILE Chi-restraints excluded: chain n residue 179 LEU Chi-restraints excluded: chain n residue 302 LEU Chi-restraints excluded: chain o residue 96 GLN Chi-restraints excluded: chain o residue 174 MET Chi-restraints excluded: chain o residue 188 ILE Chi-restraints excluded: chain o residue 222 ASP Chi-restraints excluded: chain o residue 302 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 1147 optimal weight: 0.6980 chunk 134 optimal weight: 0.9990 chunk 678 optimal weight: 0.7980 chunk 869 optimal weight: 0.9980 chunk 673 optimal weight: 9.9990 chunk 1001 optimal weight: 1.9990 chunk 664 optimal weight: 5.9990 chunk 1185 optimal weight: 20.0000 chunk 741 optimal weight: 2.9990 chunk 722 optimal weight: 6.9990 chunk 547 optimal weight: 4.9990 overall best weight: 1.0984 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 4 ASN ** D 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 4 ASN ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 ASN ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 4 ASN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 26 ASN ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 278 ASN ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 5 HIS ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 5 HIS ** V 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 5 HIS ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 5 HIS ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 5 HIS b 26 ASN b 37 ASN ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 278 ASN c 55 GLN ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 162 ASN ** c 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 239 GLN ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 298 ASN h 5 HIS ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 5 HIS ** j 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 162 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 4 ASN ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 21 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7732 moved from start: 0.5980 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.075 93439 Z= 0.173 Angle : 0.645 12.595 126075 Z= 0.326 Chirality : 0.039 0.302 14965 Planarity : 0.003 0.042 17097 Dihedral : 6.345 69.176 13007 Min Nonbonded Distance : 2.186 Molprobity Statistics. All-atom Clashscore : 15.65 Ramachandran Plot: Outliers : 0.42 % Allowed : 8.72 % Favored : 90.85 % Rotamer: Outliers : 2.99 % Allowed : 17.43 % Favored : 79.58 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.06 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.31 (0.08), residues: 12300 helix: 2.56 (0.05), residues: 8282 sheet: -2.42 (0.22), residues: 410 loop : -3.05 (0.11), residues: 3608 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.001 HIS G 5 PHE 0.020 0.001 PHE i 214 TYR 0.007 0.001 TYR S 142 ARG 0.008 0.000 ARG K 57 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1648 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 299 poor density : 1349 time to evaluate : 9.323 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: A 30 LEU cc_start: 0.9199 (tt) cc_final: 0.8965 (tp) REVERT: A 121 ASP cc_start: 0.8570 (t0) cc_final: 0.8205 (t0) REVERT: A 122 GLU cc_start: 0.8069 (tp30) cc_final: 0.7864 (tp30) REVERT: A 254 GLU cc_start: 0.8425 (OUTLIER) cc_final: 0.8072 (tp30) REVERT: A 294 GLN cc_start: 0.8022 (mm-40) cc_final: 0.7553 (tm-30) REVERT: B 10 LEU cc_start: 0.8018 (mt) cc_final: 0.7740 (mp) REVERT: B 28 GLU cc_start: 0.7903 (pt0) cc_final: 0.7482 (pt0) REVERT: B 77 GLU cc_start: 0.7615 (mt-10) cc_final: 0.6956 (tm-30) REVERT: B 174 MET cc_start: 0.5724 (ptm) cc_final: 0.5102 (mpp) REVERT: B 294 GLN cc_start: 0.7995 (mm-40) cc_final: 0.7379 (tm-30) REVERT: B 298 ASN cc_start: 0.8036 (m-40) cc_final: 0.7371 (m-40) REVERT: C 27 MET cc_start: 0.8136 (mtp) cc_final: 0.7832 (mtp) REVERT: C 28 GLU cc_start: 0.7798 (pt0) cc_final: 0.7363 (pt0) REVERT: C 60 GLU cc_start: 0.7668 (tt0) cc_final: 0.7439 (tp30) REVERT: C 61 MET cc_start: 0.7943 (tpt) cc_final: 0.7596 (tpt) REVERT: C 77 GLU cc_start: 0.7701 (mt-10) cc_final: 0.7346 (tm-30) REVERT: C 294 GLN cc_start: 0.7835 (mm-40) cc_final: 0.7335 (tm-30) REVERT: C 298 ASN cc_start: 0.8254 (m110) cc_final: 0.7622 (m-40) REVERT: D 28 GLU cc_start: 0.7913 (pt0) cc_final: 0.7405 (pt0) REVERT: D 61 MET cc_start: 0.8406 (tpp) cc_final: 0.8154 (tpt) REVERT: D 77 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7374 (tm-30) REVERT: D 121 ASP cc_start: 0.8590 (m-30) cc_final: 0.8260 (m-30) REVERT: D 294 GLN cc_start: 0.8232 (tp40) cc_final: 0.7323 (tp40) REVERT: E 4 ASN cc_start: 0.8413 (m-40) cc_final: 0.8180 (m110) REVERT: E 28 GLU cc_start: 0.7848 (pt0) cc_final: 0.7412 (pt0) REVERT: E 60 GLU cc_start: 0.7690 (tt0) cc_final: 0.7444 (tp30) REVERT: E 77 GLU cc_start: 0.7940 (mt-10) cc_final: 0.6991 (tm-30) REVERT: E 174 MET cc_start: 0.5358 (ptm) cc_final: 0.5122 (mpp) REVERT: E 294 GLN cc_start: 0.8127 (tp40) cc_final: 0.7179 (tm-30) REVERT: E 298 ASN cc_start: 0.8139 (m110) cc_final: 0.7823 (m-40) REVERT: F 10 LEU cc_start: 0.8062 (OUTLIER) cc_final: 0.7802 (mp) REVERT: F 28 GLU cc_start: 0.7958 (pt0) cc_final: 0.7677 (pt0) REVERT: F 60 GLU cc_start: 0.7667 (tt0) cc_final: 0.7453 (tp30) REVERT: F 77 GLU cc_start: 0.7836 (mt-10) cc_final: 0.6824 (tm-30) REVERT: F 270 LYS cc_start: 0.9004 (tmmt) cc_final: 0.8798 (pttp) REVERT: F 288 MET cc_start: 0.8822 (mmm) cc_final: 0.8567 (mmm) REVERT: F 294 GLN cc_start: 0.8333 (tp40) cc_final: 0.7367 (tp40) REVERT: G 28 GLU cc_start: 0.7959 (pt0) cc_final: 0.7454 (pt0) REVERT: G 30 LEU cc_start: 0.9100 (tt) cc_final: 0.8891 (tp) REVERT: G 60 GLU cc_start: 0.7505 (tt0) cc_final: 0.7173 (tp30) REVERT: G 77 GLU cc_start: 0.8164 (mm-30) cc_final: 0.7373 (tm-30) REVERT: G 294 GLN cc_start: 0.8023 (mm-40) cc_final: 0.7042 (tm-30) REVERT: G 298 ASN cc_start: 0.8139 (m-40) cc_final: 0.7668 (m-40) REVERT: H 28 GLU cc_start: 0.7925 (pt0) cc_final: 0.7500 (pt0) REVERT: H 77 GLU cc_start: 0.7663 (mt-10) cc_final: 0.7253 (tm-30) REVERT: H 122 GLU cc_start: 0.7776 (tp30) cc_final: 0.7565 (tp30) REVERT: H 174 MET cc_start: 0.6208 (ptm) cc_final: 0.5710 (mpp) REVERT: H 294 GLN cc_start: 0.8189 (mm-40) cc_final: 0.7672 (tm-30) REVERT: I 28 GLU cc_start: 0.8051 (pt0) cc_final: 0.7573 (pt0) REVERT: I 121 ASP cc_start: 0.8819 (m-30) cc_final: 0.8350 (t0) REVERT: I 174 MET cc_start: 0.5842 (ptm) cc_final: 0.5542 (mpp) REVERT: I 254 GLU cc_start: 0.8449 (OUTLIER) cc_final: 0.8124 (tp30) REVERT: I 294 GLN cc_start: 0.8336 (tp40) cc_final: 0.7564 (tp40) REVERT: J 28 GLU cc_start: 0.8209 (pt0) cc_final: 0.7695 (pt0) REVERT: J 77 GLU cc_start: 0.7306 (mt-10) cc_final: 0.7103 (tm-30) REVERT: J 84 HIS cc_start: 0.8597 (OUTLIER) cc_final: 0.8317 (t-170) REVERT: J 288 MET cc_start: 0.8843 (mmm) cc_final: 0.8595 (mmp) REVERT: J 294 GLN cc_start: 0.8190 (tp40) cc_final: 0.7665 (tp40) REVERT: K 10 LEU cc_start: 0.8208 (mt) cc_final: 0.7912 (mp) REVERT: K 28 GLU cc_start: 0.7760 (pt0) cc_final: 0.7426 (pt0) REVERT: K 122 GLU cc_start: 0.8020 (tp30) cc_final: 0.7713 (tp30) REVERT: K 174 MET cc_start: 0.5706 (ptm) cc_final: 0.5414 (mpp) REVERT: K 183 GLU cc_start: 0.6599 (pm20) cc_final: 0.6371 (tp30) REVERT: K 294 GLN cc_start: 0.8070 (mm-40) cc_final: 0.7454 (tm-30) REVERT: L 28 GLU cc_start: 0.7792 (pt0) cc_final: 0.7372 (pt0) REVERT: L 124 ASP cc_start: 0.8243 (m-30) cc_final: 0.7923 (m-30) REVERT: L 294 GLN cc_start: 0.8014 (mm-40) cc_final: 0.7269 (tm-30) REVERT: L 298 ASN cc_start: 0.8304 (m-40) cc_final: 0.7832 (m-40) REVERT: M 28 GLU cc_start: 0.8033 (pt0) cc_final: 0.7413 (pt0) REVERT: M 77 GLU cc_start: 0.7880 (mt-10) cc_final: 0.7203 (tm-30) REVERT: M 174 MET cc_start: 0.5932 (ptm) cc_final: 0.5224 (mpp) REVERT: M 294 GLN cc_start: 0.7712 (mm-40) cc_final: 0.7397 (tp40) REVERT: N 28 GLU cc_start: 0.7971 (pt0) cc_final: 0.7604 (pt0) REVERT: N 61 MET cc_start: 0.8235 (tpt) cc_final: 0.8034 (tpt) REVERT: N 84 HIS cc_start: 0.8303 (OUTLIER) cc_final: 0.8096 (t-90) REVERT: N 174 MET cc_start: 0.5486 (ptm) cc_final: 0.5263 (mpp) REVERT: N 294 GLN cc_start: 0.8254 (mm-40) cc_final: 0.7682 (tm-30) REVERT: O 77 GLU cc_start: 0.7602 (mt-10) cc_final: 0.7031 (tm-30) REVERT: O 121 ASP cc_start: 0.8710 (m-30) cc_final: 0.8438 (t0) REVERT: O 122 GLU cc_start: 0.8106 (tp30) cc_final: 0.7786 (tp30) REVERT: O 294 GLN cc_start: 0.8117 (mm-40) cc_final: 0.7566 (tm-30) REVERT: P 121 ASP cc_start: 0.8784 (m-30) cc_final: 0.8562 (t0) REVERT: P 288 MET cc_start: 0.8871 (mmm) cc_final: 0.8462 (mmm) REVERT: P 294 GLN cc_start: 0.8235 (tp40) cc_final: 0.7153 (tm-30) REVERT: P 298 ASN cc_start: 0.8433 (m-40) cc_final: 0.8094 (m-40) REVERT: Q 13 LEU cc_start: 0.9336 (OUTLIER) cc_final: 0.9086 (mm) REVERT: Q 28 GLU cc_start: 0.8135 (pt0) cc_final: 0.7441 (pt0) REVERT: Q 60 GLU cc_start: 0.7610 (tt0) cc_final: 0.7208 (tp30) REVERT: Q 77 GLU cc_start: 0.7483 (mt-10) cc_final: 0.6946 (tm-30) REVERT: Q 183 GLU cc_start: 0.6667 (pm20) cc_final: 0.6247 (tp30) REVERT: Q 294 GLN cc_start: 0.7992 (mm-40) cc_final: 0.7512 (tm-30) REVERT: Q 298 ASN cc_start: 0.8433 (m110) cc_final: 0.7898 (m-40) REVERT: R 13 LEU cc_start: 0.9310 (OUTLIER) cc_final: 0.9080 (mm) REVERT: R 60 GLU cc_start: 0.7756 (tt0) cc_final: 0.7307 (tm-30) REVERT: R 110 GLN cc_start: 0.7911 (mm-40) cc_final: 0.7216 (tm-30) REVERT: R 122 GLU cc_start: 0.7699 (tp30) cc_final: 0.7399 (tp30) REVERT: R 174 MET cc_start: 0.5338 (mpp) cc_final: 0.4966 (mtp) REVERT: R 288 MET cc_start: 0.9061 (mmm) cc_final: 0.8716 (mmp) REVERT: R 294 GLN cc_start: 0.8185 (tp40) cc_final: 0.7156 (tm-30) REVERT: R 298 ASN cc_start: 0.8268 (m110) cc_final: 0.7590 (m-40) REVERT: S 28 GLU cc_start: 0.8054 (pt0) cc_final: 0.7703 (pt0) REVERT: S 84 HIS cc_start: 0.8310 (OUTLIER) cc_final: 0.7108 (t-90) REVERT: S 122 GLU cc_start: 0.7849 (tp30) cc_final: 0.7601 (tp30) REVERT: S 288 MET cc_start: 0.8958 (mmm) cc_final: 0.8740 (mmm) REVERT: S 294 GLN cc_start: 0.7751 (tp40) cc_final: 0.7330 (tm-30) REVERT: S 298 ASN cc_start: 0.8608 (m-40) cc_final: 0.8048 (m-40) REVERT: T 10 LEU cc_start: 0.8052 (mt) cc_final: 0.7763 (mp) REVERT: T 28 GLU cc_start: 0.7889 (pt0) cc_final: 0.7658 (pt0) REVERT: T 30 LEU cc_start: 0.9142 (tp) cc_final: 0.8772 (tp) REVERT: T 53 ARG cc_start: 0.6308 (OUTLIER) cc_final: 0.4500 (tmt170) REVERT: T 61 MET cc_start: 0.5471 (ttt) cc_final: 0.4949 (ttm) REVERT: T 77 GLU cc_start: 0.8437 (mm-30) cc_final: 0.7014 (tm-30) REVERT: T 92 GLU cc_start: 0.7884 (mm-30) cc_final: 0.7254 (mm-30) REVERT: T 223 GLU cc_start: 0.8121 (OUTLIER) cc_final: 0.7606 (tp30) REVERT: T 268 MET cc_start: 0.8116 (mtm) cc_final: 0.7423 (mtt) REVERT: T 294 GLN cc_start: 0.8125 (tp40) cc_final: 0.7290 (tp40) REVERT: U 28 GLU cc_start: 0.8002 (pt0) cc_final: 0.7432 (pt0) REVERT: U 174 MET cc_start: 0.5866 (ptm) cc_final: 0.5147 (mpp) REVERT: U 272 MET cc_start: 0.8211 (tpp) cc_final: 0.7966 (tpp) REVERT: U 294 GLN cc_start: 0.7904 (mm-40) cc_final: 0.7126 (tm-30) REVERT: U 298 ASN cc_start: 0.8144 (m110) cc_final: 0.7527 (m-40) REVERT: V 28 GLU cc_start: 0.7825 (pt0) cc_final: 0.7470 (pt0) REVERT: V 294 GLN cc_start: 0.7839 (mm-40) cc_final: 0.7088 (tm-30) REVERT: V 298 ASN cc_start: 0.8389 (m110) cc_final: 0.7541 (m-40) REVERT: W 28 GLU cc_start: 0.7917 (pt0) cc_final: 0.7271 (pt0) REVERT: W 77 GLU cc_start: 0.6462 (tm-30) cc_final: 0.5926 (tm-30) REVERT: W 243 GLU cc_start: 0.7890 (pt0) cc_final: 0.7587 (pt0) REVERT: W 272 MET cc_start: 0.8254 (tpp) cc_final: 0.7908 (tpp) REVERT: W 278 ASN cc_start: 0.8655 (m-40) cc_final: 0.7676 (m110) REVERT: W 294 GLN cc_start: 0.8281 (tp40) cc_final: 0.7254 (tm-30) REVERT: X 30 LEU cc_start: 0.9005 (tp) cc_final: 0.8497 (tp) REVERT: X 84 HIS cc_start: 0.8229 (OUTLIER) cc_final: 0.7926 (t-170) REVERT: X 92 GLU cc_start: 0.7925 (mm-30) cc_final: 0.7453 (mm-30) REVERT: X 122 GLU cc_start: 0.8041 (tp30) cc_final: 0.7604 (tp30) REVERT: X 174 MET cc_start: 0.5865 (ptm) cc_final: 0.5333 (mpp) REVERT: X 254 GLU cc_start: 0.8311 (OUTLIER) cc_final: 0.7872 (tm-30) REVERT: X 288 MET cc_start: 0.8853 (mmm) cc_final: 0.8506 (mmm) REVERT: X 294 GLN cc_start: 0.8137 (mm-40) cc_final: 0.7155 (tm-30) REVERT: X 298 ASN cc_start: 0.8516 (m110) cc_final: 0.7866 (m-40) REVERT: Y 30 LEU cc_start: 0.9140 (tt) cc_final: 0.8916 (tp) REVERT: Y 61 MET cc_start: 0.7878 (ttp) cc_final: 0.7429 (ttp) REVERT: Y 77 GLU cc_start: 0.6251 (tm-30) cc_final: 0.5942 (tm-30) REVERT: Y 122 GLU cc_start: 0.7907 (tp30) cc_final: 0.7690 (tp30) REVERT: Y 174 MET cc_start: 0.5640 (ptm) cc_final: 0.5225 (mpp) REVERT: Y 272 MET cc_start: 0.8399 (tpp) cc_final: 0.8045 (tpp) REVERT: Y 294 GLN cc_start: 0.8316 (mm-40) cc_final: 0.7378 (tm-30) REVERT: Y 298 ASN cc_start: 0.8215 (m110) cc_final: 0.7633 (m-40) REVERT: Z 27 MET cc_start: 0.8515 (mtt) cc_final: 0.8278 (mtp) REVERT: Z 28 GLU cc_start: 0.8042 (pt0) cc_final: 0.7740 (pt0) REVERT: Z 57 ARG cc_start: 0.3244 (tmt170) cc_final: 0.2918 (tmt170) REVERT: Z 77 GLU cc_start: 0.6674 (tm-30) cc_final: 0.6369 (tm-30) REVERT: Z 92 GLU cc_start: 0.7763 (mm-30) cc_final: 0.7529 (mm-30) REVERT: Z 121 ASP cc_start: 0.8653 (m-30) cc_final: 0.8317 (t0) REVERT: Z 294 GLN cc_start: 0.8002 (mm-40) cc_final: 0.7446 (tm-30) REVERT: a 28 GLU cc_start: 0.8041 (pt0) cc_final: 0.7561 (pt0) REVERT: a 77 GLU cc_start: 0.6536 (tm-30) cc_final: 0.6280 (tm-30) REVERT: a 110 GLN cc_start: 0.8109 (mm-40) cc_final: 0.7149 (tm-30) REVERT: a 197 LEU cc_start: 0.6732 (OUTLIER) cc_final: 0.6427 (pp) REVERT: a 294 GLN cc_start: 0.7929 (mm-40) cc_final: 0.7203 (tm-30) REVERT: a 298 ASN cc_start: 0.8212 (m110) cc_final: 0.7676 (m-40) REVERT: b 36 ILE cc_start: 0.8976 (OUTLIER) cc_final: 0.8714 (mm) REVERT: b 53 ARG cc_start: 0.7965 (OUTLIER) cc_final: 0.7361 (tmt170) REVERT: b 122 GLU cc_start: 0.7877 (tp30) cc_final: 0.7635 (tp30) REVERT: b 128 ASN cc_start: 0.8052 (m-40) cc_final: 0.7454 (t0) REVERT: b 197 LEU cc_start: 0.5725 (OUTLIER) cc_final: 0.4663 (pt) REVERT: b 294 GLN cc_start: 0.8125 (tp40) cc_final: 0.7066 (tm-30) REVERT: b 298 ASN cc_start: 0.8213 (m110) cc_final: 0.7743 (m-40) REVERT: c 28 GLU cc_start: 0.8077 (pt0) cc_final: 0.7627 (pt0) REVERT: c 60 GLU cc_start: 0.7406 (tt0) cc_final: 0.7063 (tp30) REVERT: c 122 GLU cc_start: 0.8027 (tp30) cc_final: 0.7804 (tp30) REVERT: c 174 MET cc_start: 0.5902 (ptm) cc_final: 0.5610 (mpp) REVERT: c 272 MET cc_start: 0.8072 (tpp) cc_final: 0.7765 (tpp) REVERT: c 288 MET cc_start: 0.8868 (mmm) cc_final: 0.8595 (mmm) REVERT: c 294 GLN cc_start: 0.8117 (mm-40) cc_final: 0.7247 (tm-30) REVERT: c 298 ASN cc_start: 0.8320 (m-40) cc_final: 0.7745 (m-40) REVERT: d 28 GLU cc_start: 0.7892 (pt0) cc_final: 0.7532 (pt0) REVERT: d 77 GLU cc_start: 0.6723 (tm-30) cc_final: 0.6148 (tm-30) REVERT: d 84 HIS cc_start: 0.8307 (OUTLIER) cc_final: 0.8061 (t-90) REVERT: d 294 GLN cc_start: 0.7853 (tp40) cc_final: 0.7332 (tm-30) REVERT: e 28 GLU cc_start: 0.7962 (pt0) cc_final: 0.7401 (pt0) REVERT: e 122 GLU cc_start: 0.8110 (tp30) cc_final: 0.7772 (tp30) REVERT: e 174 MET cc_start: 0.5913 (ptm) cc_final: 0.5391 (mpp) REVERT: e 272 MET cc_start: 0.8161 (tpp) cc_final: 0.7875 (tpp) REVERT: f 53 ARG cc_start: 0.7669 (mtt180) cc_final: 0.7278 (ppt170) REVERT: f 110 GLN cc_start: 0.8018 (mt0) cc_final: 0.6999 (tm-30) REVERT: f 174 MET cc_start: 0.6322 (mpp) cc_final: 0.5972 (mtp) REVERT: f 254 GLU cc_start: 0.8255 (OUTLIER) cc_final: 0.8054 (tm-30) REVERT: g 10 LEU cc_start: 0.8081 (mt) cc_final: 0.7716 (mp) REVERT: g 28 GLU cc_start: 0.8144 (pt0) cc_final: 0.7576 (pt0) REVERT: g 60 GLU cc_start: 0.7531 (OUTLIER) cc_final: 0.6804 (mp0) REVERT: g 67 GLN cc_start: 0.7992 (mt0) cc_final: 0.7265 (tm-30) REVERT: g 77 GLU cc_start: 0.6185 (tm-30) cc_final: 0.5888 (tm-30) REVERT: g 191 LEU cc_start: 0.6024 (pp) cc_final: 0.5743 (mp) REVERT: g 270 LYS cc_start: 0.8956 (tmmt) cc_final: 0.8448 (mmtm) REVERT: g 278 ASN cc_start: 0.8695 (m-40) cc_final: 0.8414 (m110) REVERT: g 288 MET cc_start: 0.9088 (mmm) cc_final: 0.8798 (mmm) REVERT: g 294 GLN cc_start: 0.7917 (tp40) cc_final: 0.7233 (tp40) REVERT: h 28 GLU cc_start: 0.8090 (pt0) cc_final: 0.7687 (pt0) REVERT: h 53 ARG cc_start: 0.7715 (mtt180) cc_final: 0.7352 (ppt170) REVERT: h 60 GLU cc_start: 0.7378 (tt0) cc_final: 0.7016 (tp30) REVERT: h 77 GLU cc_start: 0.6639 (tm-30) cc_final: 0.6266 (tm-30) REVERT: h 122 GLU cc_start: 0.7633 (tp30) cc_final: 0.7313 (tp30) REVERT: h 174 MET cc_start: 0.5896 (ptm) cc_final: 0.5621 (mpp) REVERT: h 254 GLU cc_start: 0.8348 (OUTLIER) cc_final: 0.7876 (tt0) REVERT: h 288 MET cc_start: 0.8835 (mmp) cc_final: 0.8255 (mmt) REVERT: i 28 GLU cc_start: 0.8029 (pt0) cc_final: 0.7385 (pt0) REVERT: i 77 GLU cc_start: 0.6044 (tm-30) cc_final: 0.5733 (tm-30) REVERT: i 270 LYS cc_start: 0.8960 (tmmt) cc_final: 0.8291 (mmtm) REVERT: i 272 MET cc_start: 0.8211 (tpp) cc_final: 0.7691 (tpp) REVERT: i 288 MET cc_start: 0.9098 (mmm) cc_final: 0.8873 (mmm) REVERT: i 294 GLN cc_start: 0.7984 (mm-40) cc_final: 0.7353 (tm-30) REVERT: j 28 GLU cc_start: 0.8072 (pt0) cc_final: 0.7520 (pt0) REVERT: j 174 MET cc_start: 0.6392 (ptm) cc_final: 0.5809 (mpp) REVERT: j 288 MET cc_start: 0.8438 (mmm) cc_final: 0.8155 (mmt) REVERT: j 294 GLN cc_start: 0.8123 (mm-40) cc_final: 0.7458 (tm-30) REVERT: k 28 GLU cc_start: 0.8278 (pt0) cc_final: 0.7665 (tp30) REVERT: k 60 GLU cc_start: 0.7592 (tt0) cc_final: 0.7319 (tp30) REVERT: k 61 MET cc_start: 0.8410 (tpp) cc_final: 0.7978 (tpp) REVERT: k 122 GLU cc_start: 0.5816 (mm-30) cc_final: 0.5363 (mm-30) REVERT: k 174 MET cc_start: 0.5811 (mtp) cc_final: 0.5595 (mtm) REVERT: k 270 LYS cc_start: 0.8951 (tmmt) cc_final: 0.8175 (mmtm) REVERT: k 271 GLU cc_start: 0.8377 (tm-30) cc_final: 0.8014 (tm-30) REVERT: k 294 GLN cc_start: 0.8082 (tp40) cc_final: 0.7030 (tm-30) REVERT: k 298 ASN cc_start: 0.8229 (m110) cc_final: 0.7799 (m110) REVERT: k 301 GLN cc_start: 0.8442 (tp40) cc_final: 0.8187 (tt0) REVERT: l 15 ARG cc_start: 0.8251 (mmt180) cc_final: 0.7589 (mtm180) REVERT: l 28 GLU cc_start: 0.7830 (pt0) cc_final: 0.7469 (pt0) REVERT: l 84 HIS cc_start: 0.8552 (OUTLIER) cc_final: 0.8073 (t70) REVERT: l 145 ASP cc_start: 0.6838 (t0) cc_final: 0.6612 (t70) REVERT: l 174 MET cc_start: 0.6172 (ptm) cc_final: 0.5796 (mpp) REVERT: l 288 MET cc_start: 0.8147 (mmm) cc_final: 0.7706 (mmt) REVERT: m 28 GLU cc_start: 0.8216 (pt0) cc_final: 0.7777 (tp30) REVERT: m 92 GLU cc_start: 0.6911 (mm-30) cc_final: 0.6633 (mt-10) REVERT: m 223 GLU cc_start: 0.8209 (OUTLIER) cc_final: 0.7233 (tm-30) REVERT: m 270 LYS cc_start: 0.8797 (tmmt) cc_final: 0.8310 (mmtm) REVERT: m 294 GLN cc_start: 0.7974 (mm-40) cc_final: 0.7332 (tm-30) REVERT: m 298 ASN cc_start: 0.8241 (m110) cc_final: 0.7685 (m-40) REVERT: n 28 GLU cc_start: 0.7996 (pt0) cc_final: 0.7427 (pt0) REVERT: n 121 ASP cc_start: 0.8634 (m-30) cc_final: 0.8260 (t0) REVERT: n 174 MET cc_start: 0.5787 (ptm) cc_final: 0.5190 (mpp) REVERT: n 288 MET cc_start: 0.8853 (mmp) cc_final: 0.8572 (mmt) REVERT: n 294 GLN cc_start: 0.7981 (mm-40) cc_final: 0.7159 (tm-30) REVERT: o 28 GLU cc_start: 0.7986 (pt0) cc_final: 0.7244 (tp30) REVERT: o 77 GLU cc_start: 0.6192 (tm-30) cc_final: 0.5924 (tm-30) REVERT: o 174 MET cc_start: 0.6087 (ptm) cc_final: 0.5257 (mpp) REVERT: o 211 ASP cc_start: 0.7001 (t70) cc_final: 0.6600 (t0) REVERT: o 270 LYS cc_start: 0.9069 (tmmt) cc_final: 0.8459 (mmtm) REVERT: o 294 GLN cc_start: 0.7694 (mm-40) cc_final: 0.7284 (tm-30) outliers start: 299 outliers final: 162 residues processed: 1613 average time/residue: 0.7670 time to fit residues: 2201.1154 Evaluate side-chains 1365 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 184 poor density : 1181 time to evaluate : 8.000 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 GLN Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 254 GLU Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 84 HIS Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain C residue 84 HIS Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 302 LEU Chi-restraints excluded: chain D residue 181 ILE Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 181 ILE Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain F residue 84 HIS Chi-restraints excluded: chain F residue 156 VAL Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 249 LEU Chi-restraints excluded: chain F residue 302 LEU Chi-restraints excluded: chain G residue 181 ILE Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain I residue 156 VAL Chi-restraints excluded: chain I residue 171 ILE Chi-restraints excluded: chain I residue 254 GLU Chi-restraints excluded: chain I residue 261 SER Chi-restraints excluded: chain I residue 302 LEU Chi-restraints excluded: chain J residue 84 HIS Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 303 LEU Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 159 ILE Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 303 LEU Chi-restraints excluded: chain L residue 84 HIS Chi-restraints excluded: chain L residue 299 VAL Chi-restraints excluded: chain L residue 302 LEU Chi-restraints excluded: chain M residue 84 HIS Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 302 LEU Chi-restraints excluded: chain N residue 84 HIS Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 159 ILE Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 302 LEU Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 299 VAL Chi-restraints excluded: chain O residue 302 LEU Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain P residue 167 ILE Chi-restraints excluded: chain P residue 171 ILE Chi-restraints excluded: chain P residue 302 LEU Chi-restraints excluded: chain Q residue 13 LEU Chi-restraints excluded: chain Q residue 84 HIS Chi-restraints excluded: chain Q residue 171 ILE Chi-restraints excluded: chain Q residue 299 VAL Chi-restraints excluded: chain Q residue 302 LEU Chi-restraints excluded: chain R residue 13 LEU Chi-restraints excluded: chain R residue 299 VAL Chi-restraints excluded: chain R residue 302 LEU Chi-restraints excluded: chain S residue 84 HIS Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 171 ILE Chi-restraints excluded: chain S residue 302 LEU Chi-restraints excluded: chain T residue 13 LEU Chi-restraints excluded: chain T residue 53 ARG Chi-restraints excluded: chain T residue 96 GLN Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 171 ILE Chi-restraints excluded: chain T residue 223 GLU Chi-restraints excluded: chain T residue 302 LEU Chi-restraints excluded: chain U residue 181 ILE Chi-restraints excluded: chain U residue 302 LEU Chi-restraints excluded: chain U residue 303 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 96 GLN Chi-restraints excluded: chain V residue 181 ILE Chi-restraints excluded: chain V residue 302 LEU Chi-restraints excluded: chain W residue 84 HIS Chi-restraints excluded: chain W residue 156 VAL Chi-restraints excluded: chain W residue 249 LEU Chi-restraints excluded: chain W residue 302 LEU Chi-restraints excluded: chain X residue 84 HIS Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 254 GLU Chi-restraints excluded: chain X residue 302 LEU Chi-restraints excluded: chain Y residue 13 LEU Chi-restraints excluded: chain Y residue 84 HIS Chi-restraints excluded: chain Y residue 171 ILE Chi-restraints excluded: chain Y residue 299 VAL Chi-restraints excluded: chain Y residue 302 LEU Chi-restraints excluded: chain Z residue 84 HIS Chi-restraints excluded: chain Z residue 159 ILE Chi-restraints excluded: chain Z residue 277 LYS Chi-restraints excluded: chain Z residue 302 LEU Chi-restraints excluded: chain a residue 188 ILE Chi-restraints excluded: chain a residue 197 LEU Chi-restraints excluded: chain a residue 302 LEU Chi-restraints excluded: chain b residue 13 LEU Chi-restraints excluded: chain b residue 36 ILE Chi-restraints excluded: chain b residue 53 ARG Chi-restraints excluded: chain b residue 156 VAL Chi-restraints excluded: chain b residue 197 LEU Chi-restraints excluded: chain b residue 302 LEU Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 302 LEU Chi-restraints excluded: chain d residue 13 LEU Chi-restraints excluded: chain d residue 84 HIS Chi-restraints excluded: chain d residue 144 VAL Chi-restraints excluded: chain d residue 156 VAL Chi-restraints excluded: chain d residue 159 ILE Chi-restraints excluded: chain d residue 302 LEU Chi-restraints excluded: chain e residue 171 ILE Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain e residue 299 VAL Chi-restraints excluded: chain e residue 302 LEU Chi-restraints excluded: chain e residue 303 LEU Chi-restraints excluded: chain f residue 96 GLN Chi-restraints excluded: chain f residue 181 ILE Chi-restraints excluded: chain f residue 202 PHE Chi-restraints excluded: chain f residue 222 ASP Chi-restraints excluded: chain f residue 254 GLU Chi-restraints excluded: chain f residue 302 LEU Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 299 VAL Chi-restraints excluded: chain g residue 302 LEU Chi-restraints excluded: chain g residue 303 LEU Chi-restraints excluded: chain h residue 159 ILE Chi-restraints excluded: chain h residue 188 ILE Chi-restraints excluded: chain h residue 254 GLU Chi-restraints excluded: chain h residue 302 LEU Chi-restraints excluded: chain i residue 13 LEU Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 159 ILE Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 202 PHE Chi-restraints excluded: chain i residue 299 VAL Chi-restraints excluded: chain i residue 302 LEU Chi-restraints excluded: chain i residue 303 LEU Chi-restraints excluded: chain j residue 13 LEU Chi-restraints excluded: chain j residue 84 HIS Chi-restraints excluded: chain j residue 96 GLN Chi-restraints excluded: chain j residue 159 ILE Chi-restraints excluded: chain j residue 171 ILE Chi-restraints excluded: chain j residue 302 LEU Chi-restraints excluded: chain k residue 156 VAL Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 299 VAL Chi-restraints excluded: chain k residue 302 LEU Chi-restraints excluded: chain l residue 84 HIS Chi-restraints excluded: chain l residue 126 ILE Chi-restraints excluded: chain l residue 143 LYS Chi-restraints excluded: chain l residue 257 THR Chi-restraints excluded: chain l residue 299 VAL Chi-restraints excluded: chain l residue 302 LEU Chi-restraints excluded: chain m residue 96 GLN Chi-restraints excluded: chain m residue 148 THR Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 223 GLU Chi-restraints excluded: chain m residue 299 VAL Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain n residue 13 LEU Chi-restraints excluded: chain n residue 84 HIS Chi-restraints excluded: chain n residue 96 GLN Chi-restraints excluded: chain n residue 159 ILE Chi-restraints excluded: chain n residue 179 LEU Chi-restraints excluded: chain n residue 302 LEU Chi-restraints excluded: chain o residue 96 GLN Chi-restraints excluded: chain o residue 188 ILE Chi-restraints excluded: chain o residue 302 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 733 optimal weight: 0.6980 chunk 473 optimal weight: 5.9990 chunk 708 optimal weight: 7.9990 chunk 357 optimal weight: 6.9990 chunk 232 optimal weight: 0.8980 chunk 229 optimal weight: 0.0980 chunk 753 optimal weight: 4.9990 chunk 807 optimal weight: 9.9990 chunk 586 optimal weight: 6.9990 chunk 110 optimal weight: 20.0000 chunk 931 optimal weight: 9.9990 overall best weight: 2.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: A 5 HIS ** A 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** B 67 GLN ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** C 65 ASN C 103 GLN ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 4 ASN ** D 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 5 HIS ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** G 14 ASN ** G 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 4 ASN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 152 GLN ** K 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** L 37 ASN ** L 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** M 128 ASN ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** N 37 ASN ** N 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 4 ASN ** O 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 5 HIS ** T 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 5 HIS ** V 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 5 HIS ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 65 ASN ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 239 GLN b 5 HIS ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 55 GLN ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 162 ASN ** c 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** c 239 GLN ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 5 HIS e 14 ASN ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** h 5 HIS ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 4 ASN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 5 HIS ** j 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** m 4 ASN ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n 65 ASN ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7761 moved from start: 0.6109 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.051 93439 Z= 0.208 Angle : 0.662 12.881 126075 Z= 0.333 Chirality : 0.041 0.333 14965 Planarity : 0.003 0.029 17097 Dihedral : 6.188 65.479 13001 Min Nonbonded Distance : 2.127 Molprobity Statistics. All-atom Clashscore : 16.49 Ramachandran Plot: Outliers : 0.42 % Allowed : 8.87 % Favored : 90.71 % Rotamer: Outliers : 2.86 % Allowed : 18.07 % Favored : 79.07 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.39 (0.08), residues: 12300 helix: 2.61 (0.05), residues: 8282 sheet: -2.32 (0.22), residues: 410 loop : -3.03 (0.11), residues: 3608 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.001 HIS R 5 PHE 0.017 0.001 PHE i 214 TYR 0.007 0.001 TYR M 142 ARG 0.008 0.000 ARG K 57 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1492 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 286 poor density : 1206 time to evaluate : 8.108 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: A 121 ASP cc_start: 0.8570 (t0) cc_final: 0.8196 (t0) REVERT: A 254 GLU cc_start: 0.8466 (OUTLIER) cc_final: 0.7952 (tp30) REVERT: A 294 GLN cc_start: 0.7964 (mm-40) cc_final: 0.7561 (tm-30) REVERT: B 28 GLU cc_start: 0.7984 (pt0) cc_final: 0.7520 (pt0) REVERT: B 30 LEU cc_start: 0.9098 (tt) cc_final: 0.8780 (tp) REVERT: B 77 GLU cc_start: 0.7704 (mt-10) cc_final: 0.6951 (tm-30) REVERT: B 174 MET cc_start: 0.5667 (ptm) cc_final: 0.5073 (mpp) REVERT: B 294 GLN cc_start: 0.8020 (mm-40) cc_final: 0.7411 (tm-30) REVERT: B 298 ASN cc_start: 0.8067 (m-40) cc_final: 0.7350 (m-40) REVERT: C 28 GLU cc_start: 0.7836 (pt0) cc_final: 0.7443 (pt0) REVERT: C 60 GLU cc_start: 0.7670 (tt0) cc_final: 0.7459 (tp30) REVERT: C 61 MET cc_start: 0.7950 (tpt) cc_final: 0.7611 (tpt) REVERT: C 77 GLU cc_start: 0.7850 (mt-10) cc_final: 0.7452 (tm-30) REVERT: C 122 GLU cc_start: 0.8112 (tp30) cc_final: 0.7901 (tp30) REVERT: C 174 MET cc_start: 0.5532 (mpp) cc_final: 0.5105 (mtp) REVERT: C 294 GLN cc_start: 0.7927 (mm-40) cc_final: 0.7574 (tp40) REVERT: C 298 ASN cc_start: 0.8292 (m110) cc_final: 0.8008 (m-40) REVERT: D 28 GLU cc_start: 0.7916 (pt0) cc_final: 0.7385 (pt0) REVERT: D 77 GLU cc_start: 0.7833 (mt-10) cc_final: 0.7331 (tm-30) REVERT: D 121 ASP cc_start: 0.8532 (m-30) cc_final: 0.8094 (m-30) REVERT: D 128 ASN cc_start: 0.8212 (m110) cc_final: 0.7964 (m110) REVERT: D 191 LEU cc_start: 0.6264 (pp) cc_final: 0.5953 (mp) REVERT: D 294 GLN cc_start: 0.8200 (tp40) cc_final: 0.7286 (tp40) REVERT: E 28 GLU cc_start: 0.7758 (pt0) cc_final: 0.7488 (pt0) REVERT: E 60 GLU cc_start: 0.7723 (tt0) cc_final: 0.7436 (tp30) REVERT: E 77 GLU cc_start: 0.8023 (mt-10) cc_final: 0.7094 (tm-30) REVERT: E 294 GLN cc_start: 0.8240 (tp40) cc_final: 0.7265 (tm-30) REVERT: E 298 ASN cc_start: 0.8041 (m110) cc_final: 0.7765 (m-40) REVERT: F 10 LEU cc_start: 0.8063 (OUTLIER) cc_final: 0.7781 (mp) REVERT: F 28 GLU cc_start: 0.7996 (pt0) cc_final: 0.7609 (pt0) REVERT: F 60 GLU cc_start: 0.7624 (tt0) cc_final: 0.7416 (tp30) REVERT: F 77 GLU cc_start: 0.7899 (mt-10) cc_final: 0.6827 (tm-30) REVERT: F 270 LYS cc_start: 0.8994 (tmmt) cc_final: 0.8761 (pttp) REVERT: F 278 ASN cc_start: 0.8763 (m-40) cc_final: 0.8417 (m110) REVERT: F 294 GLN cc_start: 0.8410 (tp40) cc_final: 0.7539 (tp40) REVERT: G 28 GLU cc_start: 0.7980 (pt0) cc_final: 0.7477 (pt0) REVERT: G 30 LEU cc_start: 0.9099 (tt) cc_final: 0.8838 (tp) REVERT: G 60 GLU cc_start: 0.7504 (tt0) cc_final: 0.7284 (tp30) REVERT: G 77 GLU cc_start: 0.8224 (mm-30) cc_final: 0.7369 (tm-30) REVERT: G 218 LEU cc_start: 0.8986 (tp) cc_final: 0.8421 (mt) REVERT: G 294 GLN cc_start: 0.8010 (mm-40) cc_final: 0.6989 (tm-30) REVERT: G 298 ASN cc_start: 0.8239 (m-40) cc_final: 0.7706 (m-40) REVERT: H 28 GLU cc_start: 0.7937 (pt0) cc_final: 0.7485 (pt0) REVERT: H 77 GLU cc_start: 0.7718 (mt-10) cc_final: 0.7284 (tm-30) REVERT: H 174 MET cc_start: 0.6207 (ptm) cc_final: 0.5273 (mpp) REVERT: H 294 GLN cc_start: 0.8286 (mm-40) cc_final: 0.7814 (tp40) REVERT: I 28 GLU cc_start: 0.8042 (pt0) cc_final: 0.7552 (pt0) REVERT: I 121 ASP cc_start: 0.8758 (m-30) cc_final: 0.8307 (t0) REVERT: I 174 MET cc_start: 0.5930 (ptm) cc_final: 0.5655 (mpp) REVERT: I 254 GLU cc_start: 0.8513 (OUTLIER) cc_final: 0.8232 (tp30) REVERT: I 294 GLN cc_start: 0.8274 (tp40) cc_final: 0.7490 (tp40) REVERT: J 28 GLU cc_start: 0.8163 (pt0) cc_final: 0.7688 (pt0) REVERT: J 84 HIS cc_start: 0.8536 (OUTLIER) cc_final: 0.8246 (t-170) REVERT: J 191 LEU cc_start: 0.6240 (pp) cc_final: 0.6027 (mp) REVERT: J 288 MET cc_start: 0.8836 (mmm) cc_final: 0.8622 (mmp) REVERT: J 294 GLN cc_start: 0.8151 (tp40) cc_final: 0.7639 (tp40) REVERT: K 28 GLU cc_start: 0.7777 (pt0) cc_final: 0.7334 (pt0) REVERT: K 174 MET cc_start: 0.5847 (ptm) cc_final: 0.5550 (mpp) REVERT: K 183 GLU cc_start: 0.6687 (pm20) cc_final: 0.6394 (tp30) REVERT: K 294 GLN cc_start: 0.8140 (mm-40) cc_final: 0.7437 (tm-30) REVERT: L 13 LEU cc_start: 0.9283 (OUTLIER) cc_final: 0.8952 (mm) REVERT: L 28 GLU cc_start: 0.7806 (pt0) cc_final: 0.7354 (pt0) REVERT: L 124 ASP cc_start: 0.8286 (m-30) cc_final: 0.8008 (m-30) REVERT: L 294 GLN cc_start: 0.8050 (mm-40) cc_final: 0.7127 (tm-30) REVERT: L 298 ASN cc_start: 0.8330 (m-40) cc_final: 0.7834 (m-40) REVERT: M 28 GLU cc_start: 0.8101 (pt0) cc_final: 0.7418 (pt0) REVERT: M 77 GLU cc_start: 0.7911 (mt-10) cc_final: 0.7225 (tm-30) REVERT: M 174 MET cc_start: 0.5918 (ptm) cc_final: 0.5445 (mpp) REVERT: M 294 GLN cc_start: 0.7826 (mm-40) cc_final: 0.7468 (tp40) REVERT: N 28 GLU cc_start: 0.7968 (pt0) cc_final: 0.7706 (pt0) REVERT: N 61 MET cc_start: 0.8279 (tpt) cc_final: 0.7885 (tpt) REVERT: N 84 HIS cc_start: 0.8403 (OUTLIER) cc_final: 0.8179 (t-90) REVERT: N 294 GLN cc_start: 0.8384 (mm-40) cc_final: 0.7780 (tm-30) REVERT: O 121 ASP cc_start: 0.8697 (m-30) cc_final: 0.8424 (t0) REVERT: O 122 GLU cc_start: 0.8098 (tp30) cc_final: 0.7739 (tp30) REVERT: O 294 GLN cc_start: 0.8146 (mm-40) cc_final: 0.7726 (tm-30) REVERT: P 121 ASP cc_start: 0.8770 (m-30) cc_final: 0.8536 (t0) REVERT: P 288 MET cc_start: 0.8816 (mmm) cc_final: 0.8409 (mmm) REVERT: P 294 GLN cc_start: 0.8258 (tp40) cc_final: 0.7325 (tm-30) REVERT: Q 13 LEU cc_start: 0.9362 (OUTLIER) cc_final: 0.9079 (mm) REVERT: Q 28 GLU cc_start: 0.8141 (pt0) cc_final: 0.7398 (pt0) REVERT: Q 77 GLU cc_start: 0.7635 (mt-10) cc_final: 0.7100 (tm-30) REVERT: Q 254 GLU cc_start: 0.8491 (tm-30) cc_final: 0.8193 (tm-30) REVERT: Q 294 GLN cc_start: 0.8026 (mm-40) cc_final: 0.7576 (tm-30) REVERT: Q 298 ASN cc_start: 0.8406 (m110) cc_final: 0.7974 (m-40) REVERT: R 10 LEU cc_start: 0.8273 (OUTLIER) cc_final: 0.8020 (mp) REVERT: R 92 GLU cc_start: 0.7515 (mm-30) cc_final: 0.7303 (mm-30) REVERT: R 110 GLN cc_start: 0.7950 (mm-40) cc_final: 0.7081 (tm-30) REVERT: R 294 GLN cc_start: 0.8241 (tp40) cc_final: 0.7125 (tm-30) REVERT: R 298 ASN cc_start: 0.8129 (m110) cc_final: 0.7518 (m-40) REVERT: S 28 GLU cc_start: 0.7991 (pt0) cc_final: 0.7632 (pt0) REVERT: S 84 HIS cc_start: 0.8327 (OUTLIER) cc_final: 0.7234 (t-90) REVERT: S 288 MET cc_start: 0.8960 (mmm) cc_final: 0.8738 (mmm) REVERT: S 294 GLN cc_start: 0.7670 (tp40) cc_final: 0.7376 (tm-30) REVERT: T 10 LEU cc_start: 0.8054 (mt) cc_final: 0.7776 (mp) REVERT: T 28 GLU cc_start: 0.7878 (pt0) cc_final: 0.7602 (pt0) REVERT: T 53 ARG cc_start: 0.6128 (OUTLIER) cc_final: 0.4382 (tmt170) REVERT: T 60 GLU cc_start: 0.7400 (pp20) cc_final: 0.7200 (pp20) REVERT: T 61 MET cc_start: 0.5554 (ttt) cc_final: 0.5128 (ttm) REVERT: T 77 GLU cc_start: 0.8439 (mm-30) cc_final: 0.7209 (tm-30) REVERT: T 92 GLU cc_start: 0.7898 (mm-30) cc_final: 0.7289 (mm-30) REVERT: T 294 GLN cc_start: 0.8162 (tp40) cc_final: 0.7293 (tp40) REVERT: U 28 GLU cc_start: 0.8083 (pt0) cc_final: 0.7465 (pt0) REVERT: U 174 MET cc_start: 0.5876 (ptm) cc_final: 0.5375 (mpp) REVERT: U 272 MET cc_start: 0.8159 (tpp) cc_final: 0.7898 (tpp) REVERT: U 294 GLN cc_start: 0.7987 (mm-40) cc_final: 0.7193 (tm-30) REVERT: U 298 ASN cc_start: 0.8091 (m110) cc_final: 0.7551 (m-40) REVERT: V 28 GLU cc_start: 0.7847 (pt0) cc_final: 0.7449 (pt0) REVERT: V 294 GLN cc_start: 0.7916 (mm-40) cc_final: 0.7537 (tp40) REVERT: W 28 GLU cc_start: 0.7917 (pt0) cc_final: 0.7291 (pt0) REVERT: W 77 GLU cc_start: 0.6435 (tm-30) cc_final: 0.6137 (tm-30) REVERT: W 272 MET cc_start: 0.8112 (tpp) cc_final: 0.7784 (tpp) REVERT: W 278 ASN cc_start: 0.8688 (m-40) cc_final: 0.7678 (m110) REVERT: W 294 GLN cc_start: 0.8283 (tp40) cc_final: 0.7298 (tp40) REVERT: X 84 HIS cc_start: 0.8330 (OUTLIER) cc_final: 0.7838 (t-170) REVERT: X 122 GLU cc_start: 0.8054 (tp30) cc_final: 0.7626 (tp30) REVERT: X 174 MET cc_start: 0.5846 (ptm) cc_final: 0.5322 (mpp) REVERT: X 254 GLU cc_start: 0.8265 (OUTLIER) cc_final: 0.7935 (tm-30) REVERT: X 288 MET cc_start: 0.8829 (mmm) cc_final: 0.8603 (mmm) REVERT: X 294 GLN cc_start: 0.8108 (mm-40) cc_final: 0.7068 (tm-30) REVERT: X 298 ASN cc_start: 0.8475 (m110) cc_final: 0.7838 (m-40) REVERT: Y 61 MET cc_start: 0.7916 (ttp) cc_final: 0.7438 (ttp) REVERT: Y 77 GLU cc_start: 0.6268 (tm-30) cc_final: 0.5956 (tm-30) REVERT: Y 122 GLU cc_start: 0.7882 (tp30) cc_final: 0.7637 (tp30) REVERT: Y 272 MET cc_start: 0.8379 (tpp) cc_final: 0.8001 (tpp) REVERT: Y 294 GLN cc_start: 0.8286 (mm-40) cc_final: 0.7429 (tm-30) REVERT: Y 298 ASN cc_start: 0.8256 (m110) cc_final: 0.7711 (m-40) REVERT: Z 27 MET cc_start: 0.8516 (mtt) cc_final: 0.8308 (mtp) REVERT: Z 28 GLU cc_start: 0.8019 (pt0) cc_final: 0.7738 (pt0) REVERT: Z 53 ARG cc_start: 0.6274 (OUTLIER) cc_final: 0.4273 (tmt170) REVERT: Z 77 GLU cc_start: 0.6740 (tm-30) cc_final: 0.6426 (tm-30) REVERT: Z 92 GLU cc_start: 0.7810 (mm-30) cc_final: 0.7470 (mm-30) REVERT: Z 121 ASP cc_start: 0.8631 (m-30) cc_final: 0.8300 (t0) REVERT: Z 294 GLN cc_start: 0.8080 (mm-40) cc_final: 0.7466 (tm-30) REVERT: a 28 GLU cc_start: 0.7986 (pt0) cc_final: 0.7480 (pt0) REVERT: a 77 GLU cc_start: 0.6622 (tm-30) cc_final: 0.6413 (tm-30) REVERT: a 294 GLN cc_start: 0.7998 (mm-40) cc_final: 0.7377 (tm-30) REVERT: a 298 ASN cc_start: 0.8257 (m110) cc_final: 0.7718 (m-40) REVERT: b 53 ARG cc_start: 0.8015 (OUTLIER) cc_final: 0.7299 (tmt170) REVERT: b 92 GLU cc_start: 0.7971 (mm-30) cc_final: 0.7678 (tp30) REVERT: b 122 GLU cc_start: 0.7894 (tp30) cc_final: 0.7691 (tp30) REVERT: b 128 ASN cc_start: 0.8030 (m-40) cc_final: 0.7419 (t0) REVERT: b 294 GLN cc_start: 0.8179 (tp40) cc_final: 0.7301 (tm-30) REVERT: c 28 GLU cc_start: 0.8136 (pt0) cc_final: 0.7647 (pt0) REVERT: c 60 GLU cc_start: 0.7427 (tt0) cc_final: 0.7088 (tp30) REVERT: c 272 MET cc_start: 0.8101 (tpp) cc_final: 0.7706 (tpp) REVERT: c 288 MET cc_start: 0.8724 (mmm) cc_final: 0.8397 (mmm) REVERT: c 294 GLN cc_start: 0.8124 (mm-40) cc_final: 0.7206 (tm-30) REVERT: c 298 ASN cc_start: 0.8438 (m-40) cc_final: 0.7816 (m-40) REVERT: d 27 MET cc_start: 0.8222 (ttm) cc_final: 0.7981 (mmm) REVERT: d 28 GLU cc_start: 0.7865 (pt0) cc_final: 0.7425 (pt0) REVERT: d 53 ARG cc_start: 0.6820 (ppt170) cc_final: 0.6270 (ppt170) REVERT: d 77 GLU cc_start: 0.6788 (tm-30) cc_final: 0.6483 (tm-30) REVERT: d 197 LEU cc_start: 0.6807 (OUTLIER) cc_final: 0.6575 (pp) REVERT: d 294 GLN cc_start: 0.7840 (tp40) cc_final: 0.7318 (tm-30) REVERT: e 28 GLU cc_start: 0.8022 (pt0) cc_final: 0.7422 (pt0) REVERT: e 122 GLU cc_start: 0.8152 (tp30) cc_final: 0.7847 (tp30) REVERT: e 174 MET cc_start: 0.6005 (ptm) cc_final: 0.5154 (mpp) REVERT: e 272 MET cc_start: 0.8094 (tpp) cc_final: 0.7821 (tpp) REVERT: f 53 ARG cc_start: 0.7708 (mtt180) cc_final: 0.7317 (ppt170) REVERT: f 110 GLN cc_start: 0.7957 (mt0) cc_final: 0.7013 (tm-30) REVERT: f 174 MET cc_start: 0.6351 (mpp) cc_final: 0.5995 (mtp) REVERT: g 10 LEU cc_start: 0.8112 (mt) cc_final: 0.7776 (mp) REVERT: g 60 GLU cc_start: 0.7557 (OUTLIER) cc_final: 0.6818 (mp0) REVERT: g 67 GLN cc_start: 0.8071 (mt0) cc_final: 0.7323 (tm-30) REVERT: g 77 GLU cc_start: 0.6180 (tm-30) cc_final: 0.5859 (tm-30) REVERT: g 270 LYS cc_start: 0.8889 (tmmt) cc_final: 0.8229 (mmtm) REVERT: g 278 ASN cc_start: 0.8742 (m-40) cc_final: 0.8461 (m110) REVERT: g 288 MET cc_start: 0.9057 (mmm) cc_final: 0.8787 (mmm) REVERT: g 294 GLN cc_start: 0.8046 (tp40) cc_final: 0.7304 (tp40) REVERT: h 28 GLU cc_start: 0.8081 (pt0) cc_final: 0.7654 (pt0) REVERT: h 53 ARG cc_start: 0.7710 (mtt180) cc_final: 0.7446 (tmm160) REVERT: h 60 GLU cc_start: 0.7385 (tt0) cc_final: 0.7109 (tp30) REVERT: h 77 GLU cc_start: 0.6726 (tm-30) cc_final: 0.6319 (tm-30) REVERT: h 122 GLU cc_start: 0.7640 (tp30) cc_final: 0.7301 (tp30) REVERT: h 174 MET cc_start: 0.5934 (ptm) cc_final: 0.5612 (mpp) REVERT: h 254 GLU cc_start: 0.8344 (OUTLIER) cc_final: 0.7869 (tt0) REVERT: h 288 MET cc_start: 0.8895 (mmp) cc_final: 0.8420 (mmt) REVERT: i 28 GLU cc_start: 0.8074 (pt0) cc_final: 0.7365 (pt0) REVERT: i 77 GLU cc_start: 0.6038 (tm-30) cc_final: 0.5717 (tm-30) REVERT: i 270 LYS cc_start: 0.8958 (tmmt) cc_final: 0.8229 (mmtm) REVERT: i 272 MET cc_start: 0.8198 (tpp) cc_final: 0.7701 (tpp) REVERT: i 288 MET cc_start: 0.9169 (mmm) cc_final: 0.8891 (mmp) REVERT: i 294 GLN cc_start: 0.8076 (mm-40) cc_final: 0.7294 (tm-30) REVERT: j 28 GLU cc_start: 0.8050 (pt0) cc_final: 0.7517 (pt0) REVERT: j 174 MET cc_start: 0.6293 (ptm) cc_final: 0.5948 (mpp) REVERT: j 278 ASN cc_start: 0.8682 (m-40) cc_final: 0.8446 (m110) REVERT: j 288 MET cc_start: 0.8470 (mmm) cc_final: 0.8207 (mmt) REVERT: j 294 GLN cc_start: 0.8106 (mm-40) cc_final: 0.7461 (tm-30) REVERT: k 28 GLU cc_start: 0.8329 (pt0) cc_final: 0.7665 (tp30) REVERT: k 60 GLU cc_start: 0.7540 (tt0) cc_final: 0.7292 (tp30) REVERT: k 61 MET cc_start: 0.8467 (tpp) cc_final: 0.8244 (tpp) REVERT: k 122 GLU cc_start: 0.5585 (mm-30) cc_final: 0.5104 (mm-30) REVERT: k 174 MET cc_start: 0.5801 (mtp) cc_final: 0.5592 (mtm) REVERT: k 270 LYS cc_start: 0.8972 (tmmt) cc_final: 0.8734 (pttp) REVERT: k 278 ASN cc_start: 0.8758 (m-40) cc_final: 0.8180 (m110) REVERT: k 294 GLN cc_start: 0.8072 (tp40) cc_final: 0.7279 (tm-30) REVERT: k 301 GLN cc_start: 0.8508 (tp40) cc_final: 0.8260 (tt0) REVERT: l 15 ARG cc_start: 0.8288 (mmt180) cc_final: 0.7565 (mtm180) REVERT: l 28 GLU cc_start: 0.7900 (pt0) cc_final: 0.7463 (pt0) REVERT: l 53 ARG cc_start: 0.6375 (OUTLIER) cc_final: 0.4405 (tmt170) REVERT: l 145 ASP cc_start: 0.6905 (t0) cc_final: 0.6699 (t70) REVERT: l 174 MET cc_start: 0.6282 (ptm) cc_final: 0.5838 (mpp) REVERT: l 288 MET cc_start: 0.8168 (mmm) cc_final: 0.7770 (mmt) REVERT: m 28 GLU cc_start: 0.8247 (pt0) cc_final: 0.7767 (tp30) REVERT: m 92 GLU cc_start: 0.6934 (mm-30) cc_final: 0.6649 (mt-10) REVERT: m 270 LYS cc_start: 0.8818 (tmmt) cc_final: 0.8267 (mmtm) REVERT: m 294 GLN cc_start: 0.8049 (mm-40) cc_final: 0.7216 (tm-30) REVERT: m 298 ASN cc_start: 0.8270 (m110) cc_final: 0.7720 (m-40) REVERT: m 301 GLN cc_start: 0.8523 (tp-100) cc_final: 0.8117 (tt0) REVERT: n 28 GLU cc_start: 0.7979 (pt0) cc_final: 0.7395 (pt0) REVERT: n 92 GLU cc_start: 0.7751 (mm-30) cc_final: 0.7465 (mm-30) REVERT: n 121 ASP cc_start: 0.8636 (m-30) cc_final: 0.8253 (t0) REVERT: n 174 MET cc_start: 0.5914 (ptm) cc_final: 0.5258 (mpp) REVERT: n 288 MET cc_start: 0.8899 (mmp) cc_final: 0.8583 (mmt) REVERT: n 294 GLN cc_start: 0.8078 (mm-40) cc_final: 0.7554 (tp40) REVERT: o 28 GLU cc_start: 0.8035 (pt0) cc_final: 0.7342 (tp30) REVERT: o 77 GLU cc_start: 0.6196 (tm-30) cc_final: 0.5703 (tm-30) REVERT: o 174 MET cc_start: 0.5940 (ptm) cc_final: 0.5418 (mpp) REVERT: o 211 ASP cc_start: 0.7056 (t70) cc_final: 0.6652 (t0) REVERT: o 270 LYS cc_start: 0.9109 (tmmt) cc_final: 0.8431 (mmtm) REVERT: o 294 GLN cc_start: 0.7717 (mm-40) cc_final: 0.7286 (tm-30) outliers start: 286 outliers final: 204 residues processed: 1457 average time/residue: 0.7492 time to fit residues: 1957.4670 Evaluate side-chains 1349 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 222 poor density : 1127 time to evaluate : 7.928 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 GLN Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 254 GLU Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 84 HIS Chi-restraints excluded: chain B residue 159 ILE Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain C residue 84 HIS Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 302 LEU Chi-restraints excluded: chain D residue 181 ILE Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain E residue 13 LEU Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 181 ILE Chi-restraints excluded: chain E residue 257 THR Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain F residue 84 HIS Chi-restraints excluded: chain F residue 156 VAL Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 249 LEU Chi-restraints excluded: chain F residue 302 LEU Chi-restraints excluded: chain G residue 96 GLN Chi-restraints excluded: chain G residue 131 GLU Chi-restraints excluded: chain G residue 181 ILE Chi-restraints excluded: chain G residue 200 THR Chi-restraints excluded: chain G residue 289 LEU Chi-restraints excluded: chain G residue 299 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain H residue 93 LEU Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 299 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 303 LEU Chi-restraints excluded: chain I residue 156 VAL Chi-restraints excluded: chain I residue 171 ILE Chi-restraints excluded: chain I residue 254 GLU Chi-restraints excluded: chain I residue 261 SER Chi-restraints excluded: chain I residue 302 LEU Chi-restraints excluded: chain J residue 59 LEU Chi-restraints excluded: chain J residue 84 HIS Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 159 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain K residue 12 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 159 ILE Chi-restraints excluded: chain K residue 299 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 303 LEU Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 84 HIS Chi-restraints excluded: chain L residue 299 VAL Chi-restraints excluded: chain L residue 302 LEU Chi-restraints excluded: chain M residue 84 HIS Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 159 ILE Chi-restraints excluded: chain M residue 299 VAL Chi-restraints excluded: chain M residue 302 LEU Chi-restraints excluded: chain N residue 84 HIS Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 159 ILE Chi-restraints excluded: chain N residue 222 ASP Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 302 LEU Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 299 VAL Chi-restraints excluded: chain O residue 302 LEU Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain P residue 167 ILE Chi-restraints excluded: chain P residue 171 ILE Chi-restraints excluded: chain P residue 299 VAL Chi-restraints excluded: chain P residue 302 LEU Chi-restraints excluded: chain Q residue 13 LEU Chi-restraints excluded: chain Q residue 84 HIS Chi-restraints excluded: chain Q residue 188 ILE Chi-restraints excluded: chain Q residue 299 VAL Chi-restraints excluded: chain Q residue 302 LEU Chi-restraints excluded: chain R residue 10 LEU Chi-restraints excluded: chain R residue 299 VAL Chi-restraints excluded: chain R residue 302 LEU Chi-restraints excluded: chain S residue 84 HIS Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 171 ILE Chi-restraints excluded: chain S residue 197 LEU Chi-restraints excluded: chain S residue 302 LEU Chi-restraints excluded: chain T residue 13 LEU Chi-restraints excluded: chain T residue 53 ARG Chi-restraints excluded: chain T residue 96 GLN Chi-restraints excluded: chain T residue 148 THR Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 171 ILE Chi-restraints excluded: chain T residue 249 LEU Chi-restraints excluded: chain T residue 302 LEU Chi-restraints excluded: chain U residue 181 ILE Chi-restraints excluded: chain U residue 222 ASP Chi-restraints excluded: chain U residue 289 LEU Chi-restraints excluded: chain U residue 302 LEU Chi-restraints excluded: chain U residue 303 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 96 GLN Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain V residue 171 ILE Chi-restraints excluded: chain V residue 181 ILE Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain V residue 302 LEU Chi-restraints excluded: chain W residue 156 VAL Chi-restraints excluded: chain W residue 222 ASP Chi-restraints excluded: chain W residue 249 LEU Chi-restraints excluded: chain W residue 302 LEU Chi-restraints excluded: chain X residue 84 HIS Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 254 GLU Chi-restraints excluded: chain X residue 299 VAL Chi-restraints excluded: chain X residue 302 LEU Chi-restraints excluded: chain Y residue 13 LEU Chi-restraints excluded: chain Y residue 84 HIS Chi-restraints excluded: chain Y residue 171 ILE Chi-restraints excluded: chain Y residue 299 VAL Chi-restraints excluded: chain Y residue 302 LEU Chi-restraints excluded: chain Z residue 53 ARG Chi-restraints excluded: chain Z residue 84 HIS Chi-restraints excluded: chain Z residue 146 THR Chi-restraints excluded: chain Z residue 159 ILE Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 302 LEU Chi-restraints excluded: chain a residue 96 GLN Chi-restraints excluded: chain a residue 171 ILE Chi-restraints excluded: chain a residue 188 ILE Chi-restraints excluded: chain a residue 299 VAL Chi-restraints excluded: chain a residue 302 LEU Chi-restraints excluded: chain b residue 13 LEU Chi-restraints excluded: chain b residue 53 ARG Chi-restraints excluded: chain b residue 156 VAL Chi-restraints excluded: chain b residue 181 ILE Chi-restraints excluded: chain b residue 302 LEU Chi-restraints excluded: chain c residue 59 LEU Chi-restraints excluded: chain c residue 148 THR Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 302 LEU Chi-restraints excluded: chain d residue 13 LEU Chi-restraints excluded: chain d residue 144 VAL Chi-restraints excluded: chain d residue 156 VAL Chi-restraints excluded: chain d residue 159 ILE Chi-restraints excluded: chain d residue 197 LEU Chi-restraints excluded: chain d residue 249 LEU Chi-restraints excluded: chain d residue 302 LEU Chi-restraints excluded: chain e residue 12 THR Chi-restraints excluded: chain e residue 171 ILE Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain e residue 299 VAL Chi-restraints excluded: chain e residue 302 LEU Chi-restraints excluded: chain e residue 303 LEU Chi-restraints excluded: chain f residue 96 GLN Chi-restraints excluded: chain f residue 222 ASP Chi-restraints excluded: chain f residue 302 LEU Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 299 VAL Chi-restraints excluded: chain g residue 302 LEU Chi-restraints excluded: chain g residue 303 LEU Chi-restraints excluded: chain h residue 61 MET Chi-restraints excluded: chain h residue 159 ILE Chi-restraints excluded: chain h residue 188 ILE Chi-restraints excluded: chain h residue 254 GLU Chi-restraints excluded: chain h residue 299 VAL Chi-restraints excluded: chain h residue 302 LEU Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 96 GLN Chi-restraints excluded: chain i residue 159 ILE Chi-restraints excluded: chain i residue 181 ILE Chi-restraints excluded: chain i residue 202 PHE Chi-restraints excluded: chain i residue 299 VAL Chi-restraints excluded: chain i residue 302 LEU Chi-restraints excluded: chain i residue 303 LEU Chi-restraints excluded: chain j residue 13 LEU Chi-restraints excluded: chain j residue 84 HIS Chi-restraints excluded: chain j residue 93 LEU Chi-restraints excluded: chain j residue 96 GLN Chi-restraints excluded: chain j residue 108 ASP Chi-restraints excluded: chain j residue 159 ILE Chi-restraints excluded: chain j residue 302 LEU Chi-restraints excluded: chain k residue 156 VAL Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 299 VAL Chi-restraints excluded: chain k residue 302 LEU Chi-restraints excluded: chain l residue 53 ARG Chi-restraints excluded: chain l residue 84 HIS Chi-restraints excluded: chain l residue 126 ILE Chi-restraints excluded: chain l residue 143 LYS Chi-restraints excluded: chain l residue 302 LEU Chi-restraints excluded: chain m residue 96 GLN Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 299 VAL Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain n residue 13 LEU Chi-restraints excluded: chain n residue 84 HIS Chi-restraints excluded: chain n residue 96 GLN Chi-restraints excluded: chain n residue 159 ILE Chi-restraints excluded: chain n residue 179 LEU Chi-restraints excluded: chain n residue 302 LEU Chi-restraints excluded: chain o residue 96 GLN Chi-restraints excluded: chain o residue 188 ILE Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain o residue 302 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 1078 optimal weight: 9.9990 chunk 1135 optimal weight: 5.9990 chunk 1036 optimal weight: 9.9990 chunk 1104 optimal weight: 5.9990 chunk 664 optimal weight: 7.9990 chunk 481 optimal weight: 10.0000 chunk 867 optimal weight: 9.9990 chunk 339 optimal weight: 4.9990 chunk 998 optimal weight: 5.9990 chunk 1044 optimal weight: 5.9990 chunk 1100 optimal weight: 9.9990 overall best weight: 5.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** E 26 ASN ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** E 278 ASN ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 4 ASN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** J 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** K 4 ASN ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 14 ASN ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 4 ASN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 5 HIS ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** U 4 ASN ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 5 HIS ** V 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 5 HIS ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Y 11 ASN ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Z 240 ASN ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 239 GLN b 5 HIS ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** e 128 ASN ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 5 HIS ** j 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7844 moved from start: 0.6192 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.062 93439 Z= 0.344 Angle : 0.746 12.370 126075 Z= 0.383 Chirality : 0.045 0.435 14965 Planarity : 0.003 0.036 17097 Dihedral : 6.196 57.366 13001 Min Nonbonded Distance : 2.091 Molprobity Statistics. All-atom Clashscore : 18.43 Ramachandran Plot: Outliers : 0.43 % Allowed : 9.63 % Favored : 89.93 % Rotamer: Outliers : 3.13 % Allowed : 18.16 % Favored : 78.71 % 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: 0.99 (0.08), residues: 12300 helix: 2.29 (0.05), residues: 8241 sheet: -2.27 (0.22), residues: 410 loop : -3.07 (0.11), residues: 3649 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.008 0.002 HIS G 5 PHE 0.028 0.002 PHE W 202 TYR 0.012 0.002 TYR M 142 ARG 0.008 0.001 ARG S 53 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1428 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 313 poor density : 1115 time to evaluate : 8.004 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: A 254 GLU cc_start: 0.8472 (OUTLIER) cc_final: 0.8116 (tt0) REVERT: A 294 GLN cc_start: 0.8085 (mm-40) cc_final: 0.7592 (tm-30) REVERT: B 28 GLU cc_start: 0.8053 (pt0) cc_final: 0.7585 (pt0) REVERT: B 30 LEU cc_start: 0.9027 (tt) cc_final: 0.8736 (tp) REVERT: B 77 GLU cc_start: 0.7833 (mt-10) cc_final: 0.7053 (tm-30) REVERT: B 174 MET cc_start: 0.5875 (ptm) cc_final: 0.4581 (mpp) REVERT: B 294 GLN cc_start: 0.8288 (mm-40) cc_final: 0.7552 (tm-30) REVERT: C 28 GLU cc_start: 0.7903 (pt0) cc_final: 0.7433 (pt0) REVERT: C 61 MET cc_start: 0.8011 (tpt) cc_final: 0.7716 (tpt) REVERT: C 77 GLU cc_start: 0.7944 (mt-10) cc_final: 0.7404 (tm-30) REVERT: C 122 GLU cc_start: 0.8258 (tp30) cc_final: 0.7991 (tp30) REVERT: C 174 MET cc_start: 0.5435 (mpp) cc_final: 0.5126 (mtp) REVERT: C 294 GLN cc_start: 0.8162 (mm-40) cc_final: 0.7871 (tp40) REVERT: D 28 GLU cc_start: 0.7961 (pt0) cc_final: 0.7491 (pt0) REVERT: D 77 GLU cc_start: 0.7859 (mt-10) cc_final: 0.7204 (tm-30) REVERT: D 288 MET cc_start: 0.8810 (mmm) cc_final: 0.8580 (mmm) REVERT: D 294 GLN cc_start: 0.8290 (tp40) cc_final: 0.7502 (tp40) REVERT: E 60 GLU cc_start: 0.7676 (tt0) cc_final: 0.7402 (tp30) REVERT: E 77 GLU cc_start: 0.8149 (mt-10) cc_final: 0.7269 (tm-30) REVERT: E 110 GLN cc_start: 0.7619 (tp40) cc_final: 0.7282 (tm-30) REVERT: E 294 GLN cc_start: 0.8435 (tp40) cc_final: 0.7613 (tp40) REVERT: F 10 LEU cc_start: 0.8558 (OUTLIER) cc_final: 0.8304 (mp) REVERT: F 28 GLU cc_start: 0.7998 (pt0) cc_final: 0.7760 (pt0) REVERT: F 60 GLU cc_start: 0.7549 (tt0) cc_final: 0.7307 (tp30) REVERT: F 174 MET cc_start: 0.5057 (mpp) cc_final: 0.4372 (mtp) REVERT: F 294 GLN cc_start: 0.8596 (tp40) cc_final: 0.7739 (tp40) REVERT: G 28 GLU cc_start: 0.7969 (pt0) cc_final: 0.7482 (pt0) REVERT: G 30 LEU cc_start: 0.9080 (tt) cc_final: 0.8796 (tp) REVERT: G 60 GLU cc_start: 0.7633 (tt0) cc_final: 0.7331 (tp30) REVERT: G 77 GLU cc_start: 0.8268 (mm-30) cc_final: 0.7379 (tm-30) REVERT: G 294 GLN cc_start: 0.8255 (mm-40) cc_final: 0.8048 (mm110) REVERT: H 28 GLU cc_start: 0.7956 (pt0) cc_final: 0.7528 (pt0) REVERT: H 60 GLU cc_start: 0.7776 (tt0) cc_final: 0.7024 (tm-30) REVERT: H 77 GLU cc_start: 0.7914 (mt-10) cc_final: 0.7397 (tm-30) REVERT: H 174 MET cc_start: 0.6106 (ptm) cc_final: 0.5338 (mpp) REVERT: H 294 GLN cc_start: 0.8461 (mm-40) cc_final: 0.7477 (tm-30) REVERT: I 28 GLU cc_start: 0.8039 (pt0) cc_final: 0.7778 (pt0) REVERT: I 121 ASP cc_start: 0.8747 (m-30) cc_final: 0.8179 (t0) REVERT: I 294 GLN cc_start: 0.8464 (tp40) cc_final: 0.7418 (tm-30) REVERT: J 84 HIS cc_start: 0.8546 (OUTLIER) cc_final: 0.8252 (t-170) REVERT: J 288 MET cc_start: 0.8806 (mmm) cc_final: 0.8542 (mmm) REVERT: J 294 GLN cc_start: 0.8185 (tp40) cc_final: 0.7753 (tp40) REVERT: K 28 GLU cc_start: 0.7891 (pt0) cc_final: 0.7417 (pt0) REVERT: K 122 GLU cc_start: 0.8080 (tp30) cc_final: 0.7802 (tp30) REVERT: K 174 MET cc_start: 0.5848 (ptm) cc_final: 0.5110 (mpp) REVERT: K 294 GLN cc_start: 0.8288 (mm-40) cc_final: 0.7673 (tm-30) REVERT: L 13 LEU cc_start: 0.9329 (OUTLIER) cc_final: 0.8995 (mm) REVERT: L 28 GLU cc_start: 0.7831 (pt0) cc_final: 0.7386 (pt0) REVERT: L 60 GLU cc_start: 0.7575 (tt0) cc_final: 0.7320 (tp30) REVERT: L 61 MET cc_start: 0.8103 (tpp) cc_final: 0.7830 (tpp) REVERT: L 124 ASP cc_start: 0.8271 (m-30) cc_final: 0.7991 (m-30) REVERT: L 294 GLN cc_start: 0.8328 (mm-40) cc_final: 0.7455 (tm-30) REVERT: M 28 GLU cc_start: 0.8055 (pt0) cc_final: 0.7476 (pt0) REVERT: M 77 GLU cc_start: 0.7928 (mt-10) cc_final: 0.7280 (tm-30) REVERT: M 174 MET cc_start: 0.5913 (ptm) cc_final: 0.5423 (mpp) REVERT: M 294 GLN cc_start: 0.8090 (mm-40) cc_final: 0.7597 (tp40) REVERT: N 28 GLU cc_start: 0.7958 (pt0) cc_final: 0.7728 (pt0) REVERT: N 84 HIS cc_start: 0.8509 (OUTLIER) cc_final: 0.8287 (t-90) REVERT: N 121 ASP cc_start: 0.8868 (m-30) cc_final: 0.8601 (t0) REVERT: N 294 GLN cc_start: 0.8518 (mm-40) cc_final: 0.7927 (tm-30) REVERT: O 110 GLN cc_start: 0.7534 (tp40) cc_final: 0.7186 (tm-30) REVERT: O 121 ASP cc_start: 0.8679 (m-30) cc_final: 0.8390 (t0) REVERT: O 122 GLU cc_start: 0.8169 (tp30) cc_final: 0.7900 (tp30) REVERT: O 294 GLN cc_start: 0.8281 (mm-40) cc_final: 0.7687 (tm-30) REVERT: P 121 ASP cc_start: 0.8838 (m-30) cc_final: 0.8632 (t0) REVERT: P 288 MET cc_start: 0.8591 (mmm) cc_final: 0.8210 (mmm) REVERT: P 294 GLN cc_start: 0.8507 (tp40) cc_final: 0.7452 (tm-30) REVERT: Q 13 LEU cc_start: 0.9430 (OUTLIER) cc_final: 0.9171 (mm) REVERT: Q 28 GLU cc_start: 0.8159 (pt0) cc_final: 0.7435 (pt0) REVERT: Q 77 GLU cc_start: 0.7886 (mt-10) cc_final: 0.7280 (tm-30) REVERT: Q 254 GLU cc_start: 0.8439 (tm-30) cc_final: 0.8128 (tm-30) REVERT: Q 294 GLN cc_start: 0.8267 (mm-40) cc_final: 0.7626 (tm-30) REVERT: R 60 GLU cc_start: 0.7722 (tt0) cc_final: 0.7237 (tm-30) REVERT: R 61 MET cc_start: 0.8273 (ttm) cc_final: 0.7998 (ttm) REVERT: R 294 GLN cc_start: 0.8430 (tp40) cc_final: 0.7362 (tm-30) REVERT: S 28 GLU cc_start: 0.7969 (pt0) cc_final: 0.7630 (pt0) REVERT: S 84 HIS cc_start: 0.8336 (OUTLIER) cc_final: 0.7392 (t-90) REVERT: S 110 GLN cc_start: 0.7600 (tp40) cc_final: 0.7005 (tm-30) REVERT: S 288 MET cc_start: 0.8953 (mmm) cc_final: 0.8730 (mmm) REVERT: S 294 GLN cc_start: 0.7895 (tp40) cc_final: 0.6782 (tp40) REVERT: T 28 GLU cc_start: 0.7945 (pt0) cc_final: 0.7647 (pt0) REVERT: T 53 ARG cc_start: 0.5872 (OUTLIER) cc_final: 0.4078 (tmt170) REVERT: T 77 GLU cc_start: 0.8442 (mm-30) cc_final: 0.7290 (tm-30) REVERT: T 92 GLU cc_start: 0.7918 (mm-30) cc_final: 0.7395 (mm-30) REVERT: T 294 GLN cc_start: 0.8149 (tp40) cc_final: 0.7249 (tm-30) REVERT: U 28 GLU cc_start: 0.8061 (pt0) cc_final: 0.7708 (pt0) REVERT: U 272 MET cc_start: 0.8204 (tpp) cc_final: 0.7894 (tpp) REVERT: U 294 GLN cc_start: 0.8282 (mm-40) cc_final: 0.7704 (tm-30) REVERT: V 28 GLU cc_start: 0.7866 (pt0) cc_final: 0.7477 (pt0) REVERT: W 28 GLU cc_start: 0.7825 (pt0) cc_final: 0.7307 (pt0) REVERT: W 77 GLU cc_start: 0.6340 (tm-30) cc_final: 0.6070 (tm-30) REVERT: W 272 MET cc_start: 0.8114 (tpp) cc_final: 0.7803 (tpp) REVERT: W 294 GLN cc_start: 0.8495 (tp40) cc_final: 0.7423 (tm-30) REVERT: X 53 ARG cc_start: 0.6311 (OUTLIER) cc_final: 0.4391 (tmt170) REVERT: X 84 HIS cc_start: 0.8491 (OUTLIER) cc_final: 0.7726 (t-170) REVERT: X 122 GLU cc_start: 0.8270 (tp30) cc_final: 0.7922 (tp30) REVERT: X 174 MET cc_start: 0.6143 (ptm) cc_final: 0.5242 (ptp) REVERT: X 254 GLU cc_start: 0.8517 (OUTLIER) cc_final: 0.8276 (tp30) REVERT: X 288 MET cc_start: 0.8780 (mmm) cc_final: 0.8515 (mmm) REVERT: Y 61 MET cc_start: 0.8104 (ttp) cc_final: 0.7602 (ttp) REVERT: Y 77 GLU cc_start: 0.6301 (tm-30) cc_final: 0.5935 (tm-30) REVERT: Y 122 GLU cc_start: 0.8010 (tp30) cc_final: 0.7760 (tp30) REVERT: Y 272 MET cc_start: 0.8303 (tpp) cc_final: 0.7959 (tpp) REVERT: Y 294 GLN cc_start: 0.8571 (mm-40) cc_final: 0.7815 (tm-30) REVERT: Z 27 MET cc_start: 0.8553 (mtt) cc_final: 0.8291 (mtp) REVERT: Z 28 GLU cc_start: 0.8042 (pt0) cc_final: 0.7728 (pt0) REVERT: Z 53 ARG cc_start: 0.6291 (OUTLIER) cc_final: 0.4297 (tmt170) REVERT: Z 121 ASP cc_start: 0.8657 (m-30) cc_final: 0.8357 (t0) REVERT: Z 294 GLN cc_start: 0.8266 (mm-40) cc_final: 0.7630 (tm-30) REVERT: a 28 GLU cc_start: 0.8007 (pt0) cc_final: 0.7519 (pt0) REVERT: a 77 GLU cc_start: 0.6681 (tm-30) cc_final: 0.6454 (tm-30) REVERT: a 294 GLN cc_start: 0.8338 (mm-40) cc_final: 0.7640 (tm-30) REVERT: b 10 LEU cc_start: 0.8240 (OUTLIER) cc_final: 0.8015 (mp) REVERT: b 53 ARG cc_start: 0.8106 (OUTLIER) cc_final: 0.7263 (tmt170) REVERT: b 110 GLN cc_start: 0.7176 (tp40) cc_final: 0.6755 (tm-30) REVERT: b 122 GLU cc_start: 0.7877 (tp30) cc_final: 0.7657 (tp30) REVERT: b 159 ILE cc_start: 0.9106 (mm) cc_final: 0.8866 (tt) REVERT: b 294 GLN cc_start: 0.8490 (tp40) cc_final: 0.7395 (tm-30) REVERT: c 28 GLU cc_start: 0.8022 (pt0) cc_final: 0.7601 (pt0) REVERT: c 60 GLU cc_start: 0.7302 (tt0) cc_final: 0.6917 (tp30) REVERT: c 122 GLU cc_start: 0.7871 (tp30) cc_final: 0.7571 (tp30) REVERT: c 272 MET cc_start: 0.8181 (tpp) cc_final: 0.7826 (tpp) REVERT: c 288 MET cc_start: 0.8641 (mmm) cc_final: 0.8309 (mmm) REVERT: c 294 GLN cc_start: 0.8390 (mm-40) cc_final: 0.7578 (tm-30) REVERT: d 28 GLU cc_start: 0.7778 (pt0) cc_final: 0.7438 (pt0) REVERT: d 110 GLN cc_start: 0.7595 (tp40) cc_final: 0.7035 (tm-30) REVERT: d 294 GLN cc_start: 0.8058 (tp40) cc_final: 0.7329 (tm-30) REVERT: e 28 GLU cc_start: 0.8031 (pt0) cc_final: 0.7759 (pt0) REVERT: e 174 MET cc_start: 0.6144 (ptm) cc_final: 0.5220 (mpp) REVERT: e 272 MET cc_start: 0.8284 (tpp) cc_final: 0.7843 (tpp) REVERT: f 5 HIS cc_start: 0.4460 (m170) cc_final: 0.4119 (m-70) REVERT: f 53 ARG cc_start: 0.7659 (mtt180) cc_final: 0.7287 (ppt170) REVERT: f 92 GLU cc_start: 0.7702 (mm-30) cc_final: 0.7485 (mm-30) REVERT: f 110 GLN cc_start: 0.8178 (mt0) cc_final: 0.7105 (tm-30) REVERT: f 174 MET cc_start: 0.6316 (mpp) cc_final: 0.5939 (mtp) REVERT: g 60 GLU cc_start: 0.7585 (OUTLIER) cc_final: 0.6849 (mp0) REVERT: g 77 GLU cc_start: 0.6305 (tm-30) cc_final: 0.6039 (tm-30) REVERT: g 270 LYS cc_start: 0.9038 (tmmt) cc_final: 0.8308 (mmtm) REVERT: g 288 MET cc_start: 0.9021 (mmm) cc_final: 0.8706 (mmm) REVERT: g 294 GLN cc_start: 0.8171 (tp40) cc_final: 0.7438 (tp40) REVERT: h 28 GLU cc_start: 0.8056 (pt0) cc_final: 0.7647 (pt0) REVERT: h 53 ARG cc_start: 0.7651 (mtt180) cc_final: 0.7358 (tmm160) REVERT: h 60 GLU cc_start: 0.7350 (tt0) cc_final: 0.7093 (tp30) REVERT: h 77 GLU cc_start: 0.6793 (tm-30) cc_final: 0.6443 (tm-30) REVERT: h 122 GLU cc_start: 0.7748 (tp30) cc_final: 0.7423 (tp30) REVERT: h 174 MET cc_start: 0.5955 (ptm) cc_final: 0.5403 (ptp) REVERT: h 254 GLU cc_start: 0.8241 (OUTLIER) cc_final: 0.7848 (tt0) REVERT: h 288 MET cc_start: 0.8782 (mmp) cc_final: 0.8398 (mmt) REVERT: i 28 GLU cc_start: 0.8103 (pt0) cc_final: 0.7385 (pt0) REVERT: i 270 LYS cc_start: 0.8991 (tmmt) cc_final: 0.8271 (mmtm) REVERT: i 272 MET cc_start: 0.8228 (tpp) cc_final: 0.7746 (tpp) REVERT: i 294 GLN cc_start: 0.8320 (mm-40) cc_final: 0.7227 (tm-30) REVERT: j 28 GLU cc_start: 0.8021 (pt0) cc_final: 0.7513 (pt0) REVERT: j 53 ARG cc_start: 0.6299 (OUTLIER) cc_final: 0.4454 (tmt170) REVERT: j 174 MET cc_start: 0.6421 (ptm) cc_final: 0.5540 (mpp) REVERT: j 288 MET cc_start: 0.8453 (mmm) cc_final: 0.8234 (mmt) REVERT: k 28 GLU cc_start: 0.8347 (pt0) cc_final: 0.7762 (tp30) REVERT: k 60 GLU cc_start: 0.7524 (tt0) cc_final: 0.7160 (tp30) REVERT: k 61 MET cc_start: 0.8569 (tpp) cc_final: 0.8073 (tpp) REVERT: k 122 GLU cc_start: 0.5703 (mm-30) cc_final: 0.5222 (mm-30) REVERT: k 270 LYS cc_start: 0.9087 (tmmt) cc_final: 0.8417 (mmtm) REVERT: k 294 GLN cc_start: 0.8153 (tp40) cc_final: 0.7394 (tm-30) REVERT: l 15 ARG cc_start: 0.8324 (mmt180) cc_final: 0.7485 (mtm180) REVERT: l 28 GLU cc_start: 0.7926 (pt0) cc_final: 0.7571 (pt0) REVERT: l 53 ARG cc_start: 0.6513 (OUTLIER) cc_final: 0.4706 (tmt170) REVERT: l 84 HIS cc_start: 0.8595 (OUTLIER) cc_final: 0.7759 (t70) REVERT: l 92 GLU cc_start: 0.8166 (mm-30) cc_final: 0.7404 (tm-30) REVERT: l 174 MET cc_start: 0.6415 (ptm) cc_final: 0.6048 (mpp) REVERT: l 288 MET cc_start: 0.8305 (mmm) cc_final: 0.7892 (mmt) REVERT: m 92 GLU cc_start: 0.6858 (mm-30) cc_final: 0.6553 (mt-10) REVERT: m 270 LYS cc_start: 0.8876 (tmmt) cc_final: 0.8302 (mmtt) REVERT: m 294 GLN cc_start: 0.8221 (mm-40) cc_final: 0.7607 (tp40) REVERT: n 28 GLU cc_start: 0.8039 (pt0) cc_final: 0.7515 (pt0) REVERT: n 61 MET cc_start: 0.6396 (tpt) cc_final: 0.6165 (tpt) REVERT: n 121 ASP cc_start: 0.8665 (m-30) cc_final: 0.8280 (t0) REVERT: n 174 MET cc_start: 0.5945 (ptm) cc_final: 0.5616 (ptp) REVERT: n 288 MET cc_start: 0.8913 (mmp) cc_final: 0.8644 (mmt) REVERT: o 28 GLU cc_start: 0.8063 (pt0) cc_final: 0.7345 (tp30) REVERT: o 77 GLU cc_start: 0.6307 (tm-30) cc_final: 0.5956 (tm-30) REVERT: o 174 MET cc_start: 0.6144 (OUTLIER) cc_final: 0.4793 (mpp) REVERT: o 211 ASP cc_start: 0.6817 (t70) cc_final: 0.6474 (t70) REVERT: o 270 LYS cc_start: 0.9160 (tmmt) cc_final: 0.8534 (mmtm) outliers start: 313 outliers final: 223 residues processed: 1386 average time/residue: 0.7579 time to fit residues: 1876.7269 Evaluate side-chains 1298 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 243 poor density : 1055 time to evaluate : 8.039 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 13 LEU Chi-restraints excluded: chain A residue 96 GLN Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 254 GLU Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain B residue 13 LEU Chi-restraints excluded: chain B residue 84 HIS Chi-restraints excluded: chain B residue 222 ASP Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain C residue 84 HIS Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 302 LEU Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain E residue 13 LEU Chi-restraints excluded: chain E residue 108 ASP Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 181 ILE Chi-restraints excluded: chain E residue 222 ASP Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 299 VAL Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain F residue 13 LEU Chi-restraints excluded: chain F residue 84 HIS Chi-restraints excluded: chain F residue 156 VAL Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 249 LEU Chi-restraints excluded: chain F residue 302 LEU Chi-restraints excluded: chain G residue 96 GLN Chi-restraints excluded: chain G residue 131 GLU Chi-restraints excluded: chain G residue 181 ILE Chi-restraints excluded: chain G residue 200 THR Chi-restraints excluded: chain G residue 299 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain G residue 303 LEU Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 299 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 303 LEU Chi-restraints excluded: chain I residue 108 ASP Chi-restraints excluded: chain I residue 156 VAL Chi-restraints excluded: chain I residue 171 ILE Chi-restraints excluded: chain I residue 261 SER Chi-restraints excluded: chain I residue 302 LEU Chi-restraints excluded: chain J residue 84 HIS Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 159 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 299 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain J residue 303 LEU Chi-restraints excluded: chain K residue 12 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 159 ILE Chi-restraints excluded: chain K residue 299 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 303 LEU Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 84 HIS Chi-restraints excluded: chain L residue 299 VAL Chi-restraints excluded: chain L residue 302 LEU Chi-restraints excluded: chain M residue 84 HIS Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 159 ILE Chi-restraints excluded: chain M residue 299 VAL Chi-restraints excluded: chain M residue 302 LEU Chi-restraints excluded: chain N residue 84 HIS Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 159 ILE Chi-restraints excluded: chain N residue 222 ASP Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 302 LEU Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 299 VAL Chi-restraints excluded: chain O residue 302 LEU Chi-restraints excluded: chain P residue 108 ASP Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain P residue 167 ILE Chi-restraints excluded: chain P residue 171 ILE Chi-restraints excluded: chain P residue 299 VAL Chi-restraints excluded: chain P residue 302 LEU Chi-restraints excluded: chain Q residue 12 THR Chi-restraints excluded: chain Q residue 13 LEU Chi-restraints excluded: chain Q residue 84 HIS Chi-restraints excluded: chain Q residue 159 ILE Chi-restraints excluded: chain Q residue 171 ILE Chi-restraints excluded: chain Q residue 188 ILE Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 299 VAL Chi-restraints excluded: chain Q residue 302 LEU Chi-restraints excluded: chain R residue 299 VAL Chi-restraints excluded: chain R residue 302 LEU Chi-restraints excluded: chain S residue 84 HIS Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 171 ILE Chi-restraints excluded: chain S residue 299 VAL Chi-restraints excluded: chain S residue 302 LEU Chi-restraints excluded: chain T residue 13 LEU Chi-restraints excluded: chain T residue 53 ARG Chi-restraints excluded: chain T residue 96 GLN Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 171 ILE Chi-restraints excluded: chain T residue 274 GLU Chi-restraints excluded: chain T residue 302 LEU Chi-restraints excluded: chain U residue 181 ILE Chi-restraints excluded: chain U residue 222 ASP Chi-restraints excluded: chain U residue 289 LEU Chi-restraints excluded: chain U residue 299 VAL Chi-restraints excluded: chain U residue 302 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 96 GLN Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain V residue 171 ILE Chi-restraints excluded: chain V residue 181 ILE Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 302 LEU Chi-restraints excluded: chain W residue 156 VAL Chi-restraints excluded: chain W residue 202 PHE Chi-restraints excluded: chain W residue 222 ASP Chi-restraints excluded: chain W residue 249 LEU Chi-restraints excluded: chain W residue 299 VAL Chi-restraints excluded: chain W residue 302 LEU Chi-restraints excluded: chain X residue 53 ARG Chi-restraints excluded: chain X residue 84 HIS Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 254 GLU Chi-restraints excluded: chain X residue 299 VAL Chi-restraints excluded: chain X residue 302 LEU Chi-restraints excluded: chain Y residue 12 THR Chi-restraints excluded: chain Y residue 171 ILE Chi-restraints excluded: chain Y residue 222 ASP Chi-restraints excluded: chain Y residue 299 VAL Chi-restraints excluded: chain Y residue 302 LEU Chi-restraints excluded: chain Z residue 13 LEU Chi-restraints excluded: chain Z residue 53 ARG Chi-restraints excluded: chain Z residue 84 HIS Chi-restraints excluded: chain Z residue 146 THR Chi-restraints excluded: chain Z residue 159 ILE Chi-restraints excluded: chain Z residue 171 ILE Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 302 LEU Chi-restraints excluded: chain a residue 80 LEU Chi-restraints excluded: chain a residue 96 GLN Chi-restraints excluded: chain a residue 171 ILE Chi-restraints excluded: chain a residue 179 LEU Chi-restraints excluded: chain a residue 188 ILE Chi-restraints excluded: chain a residue 289 LEU Chi-restraints excluded: chain a residue 299 VAL Chi-restraints excluded: chain a residue 302 LEU Chi-restraints excluded: chain b residue 10 LEU Chi-restraints excluded: chain b residue 53 ARG Chi-restraints excluded: chain b residue 156 VAL Chi-restraints excluded: chain b residue 181 ILE Chi-restraints excluded: chain b residue 222 ASP Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 302 LEU Chi-restraints excluded: chain c residue 148 THR Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 299 VAL Chi-restraints excluded: chain c residue 302 LEU Chi-restraints excluded: chain d residue 13 LEU Chi-restraints excluded: chain d residue 144 VAL Chi-restraints excluded: chain d residue 156 VAL Chi-restraints excluded: chain d residue 159 ILE Chi-restraints excluded: chain d residue 249 LEU Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 302 LEU Chi-restraints excluded: chain e residue 12 THR Chi-restraints excluded: chain e residue 171 ILE Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain e residue 299 VAL Chi-restraints excluded: chain e residue 302 LEU Chi-restraints excluded: chain e residue 303 LEU Chi-restraints excluded: chain f residue 96 GLN Chi-restraints excluded: chain f residue 222 ASP Chi-restraints excluded: chain f residue 302 LEU Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 299 VAL Chi-restraints excluded: chain g residue 302 LEU Chi-restraints excluded: chain g residue 303 LEU Chi-restraints excluded: chain h residue 61 MET Chi-restraints excluded: chain h residue 159 ILE Chi-restraints excluded: chain h residue 188 ILE Chi-restraints excluded: chain h residue 254 GLU Chi-restraints excluded: chain h residue 299 VAL Chi-restraints excluded: chain h residue 302 LEU Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 96 GLN Chi-restraints excluded: chain i residue 159 ILE Chi-restraints excluded: chain i residue 298 ASN Chi-restraints excluded: chain i residue 299 VAL Chi-restraints excluded: chain i residue 302 LEU Chi-restraints excluded: chain i residue 303 LEU Chi-restraints excluded: chain j residue 12 THR Chi-restraints excluded: chain j residue 13 LEU Chi-restraints excluded: chain j residue 53 ARG Chi-restraints excluded: chain j residue 84 HIS Chi-restraints excluded: chain j residue 93 LEU Chi-restraints excluded: chain j residue 96 GLN Chi-restraints excluded: chain j residue 108 ASP Chi-restraints excluded: chain j residue 302 LEU Chi-restraints excluded: chain k residue 93 LEU Chi-restraints excluded: chain k residue 156 VAL Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 299 VAL Chi-restraints excluded: chain k residue 302 LEU Chi-restraints excluded: chain l residue 53 ARG Chi-restraints excluded: chain l residue 84 HIS Chi-restraints excluded: chain l residue 126 ILE Chi-restraints excluded: chain l residue 143 LYS Chi-restraints excluded: chain l residue 257 THR Chi-restraints excluded: chain l residue 299 VAL Chi-restraints excluded: chain l residue 302 LEU Chi-restraints excluded: chain m residue 96 GLN Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 299 VAL Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain n residue 13 LEU Chi-restraints excluded: chain n residue 84 HIS Chi-restraints excluded: chain n residue 93 LEU Chi-restraints excluded: chain n residue 96 GLN Chi-restraints excluded: chain n residue 159 ILE Chi-restraints excluded: chain n residue 179 LEU Chi-restraints excluded: chain n residue 302 LEU Chi-restraints excluded: chain o residue 96 GLN Chi-restraints excluded: chain o residue 174 MET Chi-restraints excluded: chain o residue 188 ILE Chi-restraints excluded: chain o residue 299 VAL Chi-restraints excluded: chain o residue 302 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 725 optimal weight: 10.0000 chunk 1168 optimal weight: 10.0000 chunk 713 optimal weight: 0.9990 chunk 554 optimal weight: 2.9990 chunk 812 optimal weight: 5.9990 chunk 1225 optimal weight: 9.9990 chunk 1127 optimal weight: 8.9990 chunk 975 optimal weight: 20.0000 chunk 101 optimal weight: 10.0000 chunk 753 optimal weight: 2.9990 chunk 598 optimal weight: 0.8980 overall best weight: 2.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** D 5 HIS ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 4 ASN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 4 ASN ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** N 152 GLN ** N 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 14 ASN ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** R 291 GLN ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 5 HIS ** T 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** V 5 HIS ** V 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 5 HIS ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** a 239 GLN b 5 HIS ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 37 ASN ** g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 239 GLN h 5 HIS ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i 4 ASN ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 5 HIS ** j 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7787 moved from start: 0.6317 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.060 93439 Z= 0.221 Angle : 0.682 12.801 126075 Z= 0.344 Chirality : 0.041 0.440 14965 Planarity : 0.003 0.028 17097 Dihedral : 6.117 63.389 12999 Min Nonbonded Distance : 2.145 Molprobity Statistics. All-atom Clashscore : 16.81 Ramachandran Plot: Outliers : 0.39 % Allowed : 9.31 % Favored : 90.30 % Rotamer: Outliers : 2.62 % Allowed : 18.85 % Favored : 78.53 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.31 (0.08), residues: 12300 helix: 2.56 (0.05), residues: 8282 sheet: -2.35 (0.22), residues: 410 loop : -3.09 (0.11), residues: 3608 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HIS N 5 PHE 0.018 0.002 PHE m 214 TYR 0.007 0.001 TYR M 142 ARG 0.009 0.000 ARG K 57 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 24600 Ramachandran restraints generated. 12300 Oldfield, 0 Emsley, 12300 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1426 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 262 poor density : 1164 time to evaluate : 8.036 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: A 30 LEU cc_start: 0.9170 (tt) cc_final: 0.8915 (tp) REVERT: A 121 ASP cc_start: 0.8515 (t70) cc_final: 0.8219 (t0) REVERT: A 254 GLU cc_start: 0.8461 (OUTLIER) cc_final: 0.8132 (tt0) REVERT: A 294 GLN cc_start: 0.7996 (mm-40) cc_final: 0.7572 (tm-30) REVERT: B 28 GLU cc_start: 0.7936 (pt0) cc_final: 0.7463 (pt0) REVERT: B 30 LEU cc_start: 0.9080 (tt) cc_final: 0.8832 (tp) REVERT: B 77 GLU cc_start: 0.7790 (mt-10) cc_final: 0.6963 (tm-30) REVERT: B 174 MET cc_start: 0.5680 (ptm) cc_final: 0.4491 (mpp) REVERT: B 294 GLN cc_start: 0.8230 (mm-40) cc_final: 0.7479 (tm-30) REVERT: C 28 GLU cc_start: 0.7785 (pt0) cc_final: 0.7392 (pt0) REVERT: C 61 MET cc_start: 0.7971 (tpt) cc_final: 0.7645 (tpt) REVERT: C 77 GLU cc_start: 0.7841 (mt-10) cc_final: 0.7511 (tm-30) REVERT: C 174 MET cc_start: 0.5453 (mpp) cc_final: 0.5081 (mtp) REVERT: C 294 GLN cc_start: 0.8086 (mm-40) cc_final: 0.7649 (tp40) REVERT: C 298 ASN cc_start: 0.8283 (m110) cc_final: 0.7934 (m-40) REVERT: D 28 GLU cc_start: 0.7907 (pt0) cc_final: 0.7411 (pt0) REVERT: D 77 GLU cc_start: 0.7773 (mt-10) cc_final: 0.7164 (tm-30) REVERT: D 121 ASP cc_start: 0.8476 (m-30) cc_final: 0.8224 (m-30) REVERT: D 288 MET cc_start: 0.8799 (mmm) cc_final: 0.8548 (mmm) REVERT: D 294 GLN cc_start: 0.8276 (tp40) cc_final: 0.7305 (tp40) REVERT: E 77 GLU cc_start: 0.8035 (mt-10) cc_final: 0.7166 (tm-30) REVERT: E 110 GLN cc_start: 0.7580 (tp40) cc_final: 0.7254 (tm-30) REVERT: E 294 GLN cc_start: 0.8305 (tp40) cc_final: 0.7260 (tm-30) REVERT: E 298 ASN cc_start: 0.8078 (m110) cc_final: 0.7573 (m-40) REVERT: F 10 LEU cc_start: 0.8351 (OUTLIER) cc_final: 0.8106 (mp) REVERT: F 28 GLU cc_start: 0.7948 (pt0) cc_final: 0.7595 (pt0) REVERT: F 60 GLU cc_start: 0.7554 (tt0) cc_final: 0.7315 (tp30) REVERT: F 77 GLU cc_start: 0.7920 (mt-10) cc_final: 0.6883 (tm-30) REVERT: F 174 MET cc_start: 0.4905 (mpp) cc_final: 0.4124 (mtp) REVERT: F 278 ASN cc_start: 0.8699 (m-40) cc_final: 0.8358 (m110) REVERT: F 294 GLN cc_start: 0.8486 (tp40) cc_final: 0.7669 (tp40) REVERT: G 28 GLU cc_start: 0.7895 (pt0) cc_final: 0.7447 (pt0) REVERT: G 30 LEU cc_start: 0.9053 (tt) cc_final: 0.8798 (tp) REVERT: G 60 GLU cc_start: 0.7609 (tt0) cc_final: 0.7315 (tp30) REVERT: G 77 GLU cc_start: 0.8223 (mm-30) cc_final: 0.7434 (tm-30) REVERT: G 218 LEU cc_start: 0.8980 (tp) cc_final: 0.8427 (mt) REVERT: G 294 GLN cc_start: 0.8110 (mm-40) cc_final: 0.7006 (tm-30) REVERT: G 298 ASN cc_start: 0.8266 (m-40) cc_final: 0.7726 (m-40) REVERT: H 28 GLU cc_start: 0.7908 (pt0) cc_final: 0.7453 (pt0) REVERT: H 77 GLU cc_start: 0.7733 (mt-10) cc_final: 0.7396 (tm-30) REVERT: H 174 MET cc_start: 0.6359 (ptm) cc_final: 0.5348 (mpp) REVERT: H 294 GLN cc_start: 0.8345 (mm-40) cc_final: 0.7760 (tm-30) REVERT: I 28 GLU cc_start: 0.8039 (pt0) cc_final: 0.7713 (pt0) REVERT: I 121 ASP cc_start: 0.8741 (m-30) cc_final: 0.8291 (t0) REVERT: I 294 GLN cc_start: 0.8233 (tp40) cc_final: 0.7320 (tm-30) REVERT: J 84 HIS cc_start: 0.8518 (OUTLIER) cc_final: 0.8245 (t-170) REVERT: J 191 LEU cc_start: 0.6542 (pp) cc_final: 0.6293 (mp) REVERT: J 218 LEU cc_start: 0.8915 (tp) cc_final: 0.8469 (mm) REVERT: J 288 MET cc_start: 0.8813 (mmm) cc_final: 0.8553 (mmm) REVERT: J 294 GLN cc_start: 0.8148 (tp40) cc_final: 0.7714 (tp40) REVERT: K 28 GLU cc_start: 0.7880 (pt0) cc_final: 0.7419 (pt0) REVERT: K 122 GLU cc_start: 0.7984 (tp30) cc_final: 0.7718 (tp30) REVERT: K 174 MET cc_start: 0.5747 (ptm) cc_final: 0.5123 (mpp) REVERT: K 294 GLN cc_start: 0.8097 (mm-40) cc_final: 0.7492 (tm-30) REVERT: L 13 LEU cc_start: 0.9275 (OUTLIER) cc_final: 0.8968 (mm) REVERT: L 28 GLU cc_start: 0.7801 (pt0) cc_final: 0.7399 (pt0) REVERT: L 124 ASP cc_start: 0.8247 (m-30) cc_final: 0.8003 (m-30) REVERT: L 294 GLN cc_start: 0.8124 (mm-40) cc_final: 0.7388 (tm-30) REVERT: M 28 GLU cc_start: 0.8084 (pt0) cc_final: 0.7527 (pt0) REVERT: M 77 GLU cc_start: 0.7898 (mt-10) cc_final: 0.7236 (tm-30) REVERT: M 174 MET cc_start: 0.5874 (ptm) cc_final: 0.5355 (mpp) REVERT: M 294 GLN cc_start: 0.7928 (mm-40) cc_final: 0.7532 (tp40) REVERT: N 28 GLU cc_start: 0.7873 (pt0) cc_final: 0.7635 (pt0) REVERT: N 84 HIS cc_start: 0.8377 (OUTLIER) cc_final: 0.8146 (t-90) REVERT: N 121 ASP cc_start: 0.8733 (m-30) cc_final: 0.8353 (t0) REVERT: N 294 GLN cc_start: 0.8275 (mm-40) cc_final: 0.7609 (tm-30) REVERT: N 298 ASN cc_start: 0.8439 (m110) cc_final: 0.7973 (m-40) REVERT: O 110 GLN cc_start: 0.7518 (tp40) cc_final: 0.7142 (tm-30) REVERT: O 121 ASP cc_start: 0.8679 (m-30) cc_final: 0.8398 (t0) REVERT: O 122 GLU cc_start: 0.8149 (tp30) cc_final: 0.7785 (tp30) REVERT: O 294 GLN cc_start: 0.8187 (mm-40) cc_final: 0.7747 (tm-30) REVERT: P 121 ASP cc_start: 0.8802 (m-30) cc_final: 0.8575 (t0) REVERT: P 271 GLU cc_start: 0.8613 (tm-30) cc_final: 0.8391 (tm-30) REVERT: P 288 MET cc_start: 0.8562 (mmm) cc_final: 0.8128 (mmm) REVERT: P 294 GLN cc_start: 0.8398 (tp40) cc_final: 0.7433 (tm-30) REVERT: Q 28 GLU cc_start: 0.8154 (pt0) cc_final: 0.7425 (pt0) REVERT: Q 77 GLU cc_start: 0.7570 (mt-10) cc_final: 0.7094 (tm-30) REVERT: Q 254 GLU cc_start: 0.8435 (tm-30) cc_final: 0.8105 (tm-30) REVERT: Q 294 GLN cc_start: 0.8078 (mm-40) cc_final: 0.7535 (tm-30) REVERT: Q 298 ASN cc_start: 0.8405 (m110) cc_final: 0.7881 (m-40) REVERT: R 61 MET cc_start: 0.8091 (ttm) cc_final: 0.7047 (ttp) REVERT: R 92 GLU cc_start: 0.7616 (mm-30) cc_final: 0.7189 (tp30) REVERT: R 128 ASN cc_start: 0.8399 (m110) cc_final: 0.7955 (m-40) REVERT: R 294 GLN cc_start: 0.8305 (tp40) cc_final: 0.7368 (tm-30) REVERT: S 28 GLU cc_start: 0.7953 (pt0) cc_final: 0.7569 (pt0) REVERT: S 84 HIS cc_start: 0.8328 (OUTLIER) cc_final: 0.7330 (t-90) REVERT: S 110 GLN cc_start: 0.7553 (tp40) cc_final: 0.6985 (tm-30) REVERT: S 288 MET cc_start: 0.8948 (mmm) cc_final: 0.8746 (mmm) REVERT: S 294 GLN cc_start: 0.7795 (tp40) cc_final: 0.7477 (tm-30) REVERT: T 28 GLU cc_start: 0.7991 (pt0) cc_final: 0.7691 (pt0) REVERT: T 53 ARG cc_start: 0.6217 (OUTLIER) cc_final: 0.4335 (tmt170) REVERT: T 61 MET cc_start: 0.5593 (ttt) cc_final: 0.5002 (ttm) REVERT: T 77 GLU cc_start: 0.8394 (mm-30) cc_final: 0.7171 (tm-30) REVERT: T 92 GLU cc_start: 0.7921 (mm-30) cc_final: 0.7358 (mm-30) REVERT: T 294 GLN cc_start: 0.8167 (tp40) cc_final: 0.7296 (tp40) REVERT: U 28 GLU cc_start: 0.8006 (pt0) cc_final: 0.7762 (pt0) REVERT: U 174 MET cc_start: 0.5829 (ptm) cc_final: 0.5350 (mpp) REVERT: U 272 MET cc_start: 0.8193 (tpp) cc_final: 0.7913 (tpp) REVERT: U 294 GLN cc_start: 0.8013 (mm-40) cc_final: 0.7301 (tm-30) REVERT: U 298 ASN cc_start: 0.8172 (m110) cc_final: 0.7551 (m-40) REVERT: V 28 GLU cc_start: 0.7849 (pt0) cc_final: 0.7562 (pt0) REVERT: V 53 ARG cc_start: 0.7917 (mtt180) cc_final: 0.7378 (ppt170) REVERT: V 121 ASP cc_start: 0.8707 (m-30) cc_final: 0.8433 (t70) REVERT: V 122 GLU cc_start: 0.8249 (tp30) cc_final: 0.7979 (tp30) REVERT: V 294 GLN cc_start: 0.7968 (mm-40) cc_final: 0.7552 (tp40) REVERT: W 28 GLU cc_start: 0.7880 (pt0) cc_final: 0.7268 (pt0) REVERT: W 77 GLU cc_start: 0.6470 (tm-30) cc_final: 0.6199 (tm-30) REVERT: W 272 MET cc_start: 0.8265 (tpp) cc_final: 0.7940 (tpp) REVERT: W 294 GLN cc_start: 0.8385 (tp40) cc_final: 0.7328 (tp40) REVERT: X 28 GLU cc_start: 0.7806 (pt0) cc_final: 0.7180 (pt0) REVERT: X 53 ARG cc_start: 0.6030 (OUTLIER) cc_final: 0.4090 (ttt180) REVERT: X 84 HIS cc_start: 0.8349 (OUTLIER) cc_final: 0.7876 (t-170) REVERT: X 122 GLU cc_start: 0.8296 (tp30) cc_final: 0.7930 (tp30) REVERT: X 174 MET cc_start: 0.6208 (ptm) cc_final: 0.5550 (mpp) REVERT: X 254 GLU cc_start: 0.8494 (OUTLIER) cc_final: 0.8057 (pt0) REVERT: X 294 GLN cc_start: 0.8176 (mm-40) cc_final: 0.7080 (tm-30) REVERT: X 298 ASN cc_start: 0.8421 (m110) cc_final: 0.7739 (m-40) REVERT: Y 61 MET cc_start: 0.7995 (ttp) cc_final: 0.7490 (ttp) REVERT: Y 77 GLU cc_start: 0.6187 (tm-30) cc_final: 0.5880 (tm-30) REVERT: Y 122 GLU cc_start: 0.7909 (tp30) cc_final: 0.7646 (tp30) REVERT: Y 272 MET cc_start: 0.8356 (tpp) cc_final: 0.8054 (tpp) REVERT: Y 294 GLN cc_start: 0.8498 (mm-40) cc_final: 0.7537 (tm-30) REVERT: Y 298 ASN cc_start: 0.8325 (m110) cc_final: 0.7861 (m-40) REVERT: Z 27 MET cc_start: 0.8439 (mtt) cc_final: 0.8225 (mtp) REVERT: Z 28 GLU cc_start: 0.8024 (pt0) cc_final: 0.7703 (pt0) REVERT: Z 53 ARG cc_start: 0.6277 (OUTLIER) cc_final: 0.4283 (tmt170) REVERT: Z 77 GLU cc_start: 0.6763 (tm-30) cc_final: 0.6452 (tm-30) REVERT: Z 92 GLU cc_start: 0.7807 (mm-30) cc_final: 0.7525 (mm-30) REVERT: Z 121 ASP cc_start: 0.8662 (m-30) cc_final: 0.8320 (t0) REVERT: Z 294 GLN cc_start: 0.8110 (mm-40) cc_final: 0.7579 (tm-30) REVERT: a 28 GLU cc_start: 0.8050 (pt0) cc_final: 0.7617 (pt0) REVERT: a 77 GLU cc_start: 0.6626 (tm-30) cc_final: 0.6389 (tm-30) REVERT: a 294 GLN cc_start: 0.8105 (mm-40) cc_final: 0.7402 (tm-30) REVERT: a 298 ASN cc_start: 0.8260 (m110) cc_final: 0.7735 (m-40) REVERT: b 10 LEU cc_start: 0.8200 (OUTLIER) cc_final: 0.7990 (mp) REVERT: b 53 ARG cc_start: 0.8007 (OUTLIER) cc_final: 0.7315 (tmt170) REVERT: b 110 GLN cc_start: 0.7127 (tp40) cc_final: 0.6720 (tm-30) REVERT: b 128 ASN cc_start: 0.8104 (m-40) cc_final: 0.7446 (t0) REVERT: b 218 LEU cc_start: 0.8725 (tp) cc_final: 0.8388 (mp) REVERT: b 294 GLN cc_start: 0.8399 (tp40) cc_final: 0.7424 (tm-30) REVERT: c 28 GLU cc_start: 0.7981 (pt0) cc_final: 0.7582 (pt0) REVERT: c 60 GLU cc_start: 0.7315 (tt0) cc_final: 0.7013 (tp30) REVERT: c 122 GLU cc_start: 0.7785 (tp30) cc_final: 0.7491 (tp30) REVERT: c 272 MET cc_start: 0.8182 (tpp) cc_final: 0.7826 (tpp) REVERT: c 288 MET cc_start: 0.8614 (mmm) cc_final: 0.8317 (mmm) REVERT: c 294 GLN cc_start: 0.8263 (mm-40) cc_final: 0.7620 (tm-30) REVERT: d 27 MET cc_start: 0.8125 (ttm) cc_final: 0.7884 (mmm) REVERT: d 28 GLU cc_start: 0.7818 (pt0) cc_final: 0.7449 (pt0) REVERT: d 53 ARG cc_start: 0.6828 (ppt170) cc_final: 0.6268 (ppt170) REVERT: d 110 GLN cc_start: 0.7593 (tp40) cc_final: 0.7034 (tm-30) REVERT: d 294 GLN cc_start: 0.7911 (tp40) cc_final: 0.7347 (tm-30) REVERT: e 28 GLU cc_start: 0.8002 (pt0) cc_final: 0.7420 (pt0) REVERT: e 122 GLU cc_start: 0.8190 (tp30) cc_final: 0.7929 (tp30) REVERT: e 174 MET cc_start: 0.6062 (ptm) cc_final: 0.5194 (mpp) REVERT: e 272 MET cc_start: 0.8110 (tpp) cc_final: 0.7825 (tpp) REVERT: f 5 HIS cc_start: 0.4431 (m170) cc_final: 0.4100 (m-70) REVERT: f 53 ARG cc_start: 0.7632 (mtt180) cc_final: 0.7307 (ppt170) REVERT: f 92 GLU cc_start: 0.7690 (mm-30) cc_final: 0.7472 (mm-30) REVERT: f 110 GLN cc_start: 0.8061 (mt0) cc_final: 0.6920 (tm-30) REVERT: f 174 MET cc_start: 0.6275 (mpp) cc_final: 0.5939 (mtp) REVERT: f 288 MET cc_start: 0.8865 (mmm) cc_final: 0.8212 (mmt) REVERT: g 60 GLU cc_start: 0.7564 (OUTLIER) cc_final: 0.6820 (mp0) REVERT: g 67 GLN cc_start: 0.8089 (mt0) cc_final: 0.7353 (tm-30) REVERT: g 77 GLU cc_start: 0.6236 (tm-30) cc_final: 0.5945 (tm-30) REVERT: g 270 LYS cc_start: 0.8958 (tmmt) cc_final: 0.8210 (mmtm) REVERT: g 288 MET cc_start: 0.9080 (mmm) cc_final: 0.8799 (mmm) REVERT: g 294 GLN cc_start: 0.8036 (tp40) cc_final: 0.7295 (tp40) REVERT: h 28 GLU cc_start: 0.8057 (pt0) cc_final: 0.7606 (pt0) REVERT: h 53 ARG cc_start: 0.7666 (mtt180) cc_final: 0.7281 (ppt170) REVERT: h 60 GLU cc_start: 0.7336 (tt0) cc_final: 0.7087 (tp30) REVERT: h 77 GLU cc_start: 0.6723 (tm-30) cc_final: 0.6366 (tm-30) REVERT: h 122 GLU cc_start: 0.7684 (tp30) cc_final: 0.7330 (tp30) REVERT: h 174 MET cc_start: 0.6002 (ptm) cc_final: 0.5401 (ptp) REVERT: h 254 GLU cc_start: 0.8220 (OUTLIER) cc_final: 0.7809 (tt0) REVERT: h 288 MET cc_start: 0.8809 (mmp) cc_final: 0.8370 (mmt) REVERT: i 28 GLU cc_start: 0.8084 (pt0) cc_final: 0.7416 (pt0) REVERT: i 270 LYS cc_start: 0.8948 (tmmt) cc_final: 0.8239 (mmtm) REVERT: i 272 MET cc_start: 0.8231 (tpp) cc_final: 0.7758 (tpp) REVERT: i 294 GLN cc_start: 0.8161 (mm-40) cc_final: 0.7874 (tp40) REVERT: j 28 GLU cc_start: 0.8007 (pt0) cc_final: 0.7509 (pt0) REVERT: j 53 ARG cc_start: 0.6450 (OUTLIER) cc_final: 0.4712 (tmt170) REVERT: j 174 MET cc_start: 0.6402 (ptm) cc_final: 0.5578 (mpp) REVERT: j 288 MET cc_start: 0.8465 (mmm) cc_final: 0.8227 (mmt) REVERT: k 28 GLU cc_start: 0.8323 (pt0) cc_final: 0.7749 (tp30) REVERT: k 60 GLU cc_start: 0.7546 (tt0) cc_final: 0.7151 (tp30) REVERT: k 61 MET cc_start: 0.8538 (tpp) cc_final: 0.8054 (tpp) REVERT: k 122 GLU cc_start: 0.5632 (mm-30) cc_final: 0.5149 (mm-30) REVERT: k 270 LYS cc_start: 0.9032 (tmmt) cc_final: 0.8358 (mmtm) REVERT: k 278 ASN cc_start: 0.8721 (m-40) cc_final: 0.8183 (m110) REVERT: k 294 GLN cc_start: 0.8095 (tp40) cc_final: 0.7317 (tm-30) REVERT: k 301 GLN cc_start: 0.8571 (tp40) cc_final: 0.8281 (tt0) REVERT: l 15 ARG cc_start: 0.8281 (mmt180) cc_final: 0.7487 (mtm180) REVERT: l 28 GLU cc_start: 0.7918 (pt0) cc_final: 0.7544 (pt0) REVERT: l 53 ARG cc_start: 0.6657 (OUTLIER) cc_final: 0.4807 (tmt170) REVERT: l 84 HIS cc_start: 0.8565 (OUTLIER) cc_final: 0.7805 (t70) REVERT: l 92 GLU cc_start: 0.8117 (mm-30) cc_final: 0.7482 (tm-30) REVERT: l 174 MET cc_start: 0.6286 (ptm) cc_final: 0.5965 (mpp) REVERT: l 288 MET cc_start: 0.8177 (mmm) cc_final: 0.7797 (mmt) REVERT: m 92 GLU cc_start: 0.6924 (mm-30) cc_final: 0.6606 (mt-10) REVERT: m 270 LYS cc_start: 0.8821 (tmmt) cc_final: 0.7989 (mmtm) REVERT: m 294 GLN cc_start: 0.8117 (mm-40) cc_final: 0.7315 (tp40) REVERT: m 298 ASN cc_start: 0.8264 (m110) cc_final: 0.7981 (m-40) REVERT: n 28 GLU cc_start: 0.7974 (pt0) cc_final: 0.7423 (pt0) REVERT: n 121 ASP cc_start: 0.8640 (m-30) cc_final: 0.8249 (t0) REVERT: n 174 MET cc_start: 0.5922 (ptm) cc_final: 0.5580 (ptp) REVERT: n 183 GLU cc_start: 0.6872 (pm20) cc_final: 0.6302 (tm-30) REVERT: n 288 MET cc_start: 0.8899 (mmp) cc_final: 0.8581 (mmt) REVERT: n 294 GLN cc_start: 0.8152 (mm-40) cc_final: 0.7576 (tp40) REVERT: o 28 GLU cc_start: 0.8010 (pt0) cc_final: 0.7328 (tp30) REVERT: o 77 GLU cc_start: 0.6213 (tm-30) cc_final: 0.5695 (tm-30) REVERT: o 174 MET cc_start: 0.6242 (ptm) cc_final: 0.5565 (mpp) REVERT: o 211 ASP cc_start: 0.6737 (t70) cc_final: 0.6336 (t0) REVERT: o 270 LYS cc_start: 0.9103 (tmmt) cc_final: 0.8461 (mmtm) REVERT: o 294 GLN cc_start: 0.7912 (mm-40) cc_final: 0.7553 (tm-30) outliers start: 262 outliers final: 208 residues processed: 1384 average time/residue: 0.7680 time to fit residues: 1891.8530 Evaluate side-chains 1328 residues out of total 10004 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 226 poor density : 1102 time to evaluate : 7.920 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 96 GLN Chi-restraints excluded: chain A residue 148 THR Chi-restraints excluded: chain A residue 156 VAL Chi-restraints excluded: chain A residue 254 GLU Chi-restraints excluded: chain A residue 299 VAL Chi-restraints excluded: chain A residue 302 LEU Chi-restraints excluded: chain B residue 84 HIS Chi-restraints excluded: chain B residue 87 LEU Chi-restraints excluded: chain B residue 299 VAL Chi-restraints excluded: chain B residue 302 LEU Chi-restraints excluded: chain C residue 84 HIS Chi-restraints excluded: chain C residue 96 GLN Chi-restraints excluded: chain C residue 188 ILE Chi-restraints excluded: chain C residue 299 VAL Chi-restraints excluded: chain C residue 302 LEU Chi-restraints excluded: chain D residue 181 ILE Chi-restraints excluded: chain D residue 289 LEU Chi-restraints excluded: chain D residue 299 VAL Chi-restraints excluded: chain D residue 302 LEU Chi-restraints excluded: chain E residue 13 LEU Chi-restraints excluded: chain E residue 148 THR Chi-restraints excluded: chain E residue 159 ILE Chi-restraints excluded: chain E residue 179 LEU Chi-restraints excluded: chain E residue 181 ILE Chi-restraints excluded: chain E residue 289 LEU Chi-restraints excluded: chain E residue 302 LEU Chi-restraints excluded: chain F residue 10 LEU Chi-restraints excluded: chain F residue 84 HIS Chi-restraints excluded: chain F residue 156 VAL Chi-restraints excluded: chain F residue 171 ILE Chi-restraints excluded: chain F residue 249 LEU Chi-restraints excluded: chain F residue 302 LEU Chi-restraints excluded: chain G residue 96 GLN Chi-restraints excluded: chain G residue 181 ILE Chi-restraints excluded: chain G residue 200 THR Chi-restraints excluded: chain G residue 299 VAL Chi-restraints excluded: chain G residue 302 LEU Chi-restraints excluded: chain H residue 13 LEU Chi-restraints excluded: chain H residue 171 ILE Chi-restraints excluded: chain H residue 299 VAL Chi-restraints excluded: chain H residue 302 LEU Chi-restraints excluded: chain H residue 303 LEU Chi-restraints excluded: chain I residue 156 VAL Chi-restraints excluded: chain I residue 171 ILE Chi-restraints excluded: chain I residue 261 SER Chi-restraints excluded: chain I residue 302 LEU Chi-restraints excluded: chain J residue 84 HIS Chi-restraints excluded: chain J residue 156 VAL Chi-restraints excluded: chain J residue 159 ILE Chi-restraints excluded: chain J residue 289 LEU Chi-restraints excluded: chain J residue 299 VAL Chi-restraints excluded: chain J residue 302 LEU Chi-restraints excluded: chain K residue 12 THR Chi-restraints excluded: chain K residue 13 LEU Chi-restraints excluded: chain K residue 59 LEU Chi-restraints excluded: chain K residue 159 ILE Chi-restraints excluded: chain K residue 171 ILE Chi-restraints excluded: chain K residue 289 LEU Chi-restraints excluded: chain K residue 299 VAL Chi-restraints excluded: chain K residue 302 LEU Chi-restraints excluded: chain K residue 303 LEU Chi-restraints excluded: chain L residue 13 LEU Chi-restraints excluded: chain L residue 84 HIS Chi-restraints excluded: chain L residue 171 ILE Chi-restraints excluded: chain L residue 299 VAL Chi-restraints excluded: chain L residue 302 LEU Chi-restraints excluded: chain M residue 84 HIS Chi-restraints excluded: chain M residue 144 VAL Chi-restraints excluded: chain M residue 156 VAL Chi-restraints excluded: chain M residue 159 ILE Chi-restraints excluded: chain M residue 302 LEU Chi-restraints excluded: chain N residue 12 THR Chi-restraints excluded: chain N residue 84 HIS Chi-restraints excluded: chain N residue 148 THR Chi-restraints excluded: chain N residue 156 VAL Chi-restraints excluded: chain N residue 159 ILE Chi-restraints excluded: chain N residue 299 VAL Chi-restraints excluded: chain N residue 302 LEU Chi-restraints excluded: chain O residue 289 LEU Chi-restraints excluded: chain O residue 299 VAL Chi-restraints excluded: chain O residue 302 LEU Chi-restraints excluded: chain P residue 108 ASP Chi-restraints excluded: chain P residue 156 VAL Chi-restraints excluded: chain P residue 167 ILE Chi-restraints excluded: chain P residue 171 ILE Chi-restraints excluded: chain P residue 299 VAL Chi-restraints excluded: chain P residue 302 LEU Chi-restraints excluded: chain Q residue 12 THR Chi-restraints excluded: chain Q residue 84 HIS Chi-restraints excluded: chain Q residue 171 ILE Chi-restraints excluded: chain Q residue 188 ILE Chi-restraints excluded: chain Q residue 289 LEU Chi-restraints excluded: chain Q residue 299 VAL Chi-restraints excluded: chain Q residue 302 LEU Chi-restraints excluded: chain R residue 299 VAL Chi-restraints excluded: chain R residue 302 LEU Chi-restraints excluded: chain S residue 84 HIS Chi-restraints excluded: chain S residue 156 VAL Chi-restraints excluded: chain S residue 159 ILE Chi-restraints excluded: chain S residue 171 ILE Chi-restraints excluded: chain S residue 302 LEU Chi-restraints excluded: chain T residue 13 LEU Chi-restraints excluded: chain T residue 53 ARG Chi-restraints excluded: chain T residue 96 GLN Chi-restraints excluded: chain T residue 156 VAL Chi-restraints excluded: chain T residue 171 ILE Chi-restraints excluded: chain T residue 249 LEU Chi-restraints excluded: chain T residue 302 LEU Chi-restraints excluded: chain U residue 302 LEU Chi-restraints excluded: chain V residue 84 HIS Chi-restraints excluded: chain V residue 96 GLN Chi-restraints excluded: chain V residue 144 VAL Chi-restraints excluded: chain V residue 171 ILE Chi-restraints excluded: chain V residue 181 ILE Chi-restraints excluded: chain V residue 289 LEU Chi-restraints excluded: chain V residue 299 VAL Chi-restraints excluded: chain V residue 302 LEU Chi-restraints excluded: chain W residue 156 VAL Chi-restraints excluded: chain W residue 249 LEU Chi-restraints excluded: chain W residue 299 VAL Chi-restraints excluded: chain W residue 302 LEU Chi-restraints excluded: chain X residue 53 ARG Chi-restraints excluded: chain X residue 84 HIS Chi-restraints excluded: chain X residue 108 ASP Chi-restraints excluded: chain X residue 156 VAL Chi-restraints excluded: chain X residue 254 GLU Chi-restraints excluded: chain X residue 299 VAL Chi-restraints excluded: chain X residue 302 LEU Chi-restraints excluded: chain Y residue 12 THR Chi-restraints excluded: chain Y residue 171 ILE Chi-restraints excluded: chain Y residue 299 VAL Chi-restraints excluded: chain Y residue 302 LEU Chi-restraints excluded: chain Z residue 13 LEU Chi-restraints excluded: chain Z residue 53 ARG Chi-restraints excluded: chain Z residue 84 HIS Chi-restraints excluded: chain Z residue 146 THR Chi-restraints excluded: chain Z residue 159 ILE Chi-restraints excluded: chain Z residue 171 ILE Chi-restraints excluded: chain Z residue 299 VAL Chi-restraints excluded: chain Z residue 302 LEU Chi-restraints excluded: chain a residue 80 LEU Chi-restraints excluded: chain a residue 96 GLN Chi-restraints excluded: chain a residue 159 ILE Chi-restraints excluded: chain a residue 171 ILE Chi-restraints excluded: chain a residue 188 ILE Chi-restraints excluded: chain a residue 299 VAL Chi-restraints excluded: chain a residue 302 LEU Chi-restraints excluded: chain b residue 10 LEU Chi-restraints excluded: chain b residue 53 ARG Chi-restraints excluded: chain b residue 156 VAL Chi-restraints excluded: chain b residue 181 ILE Chi-restraints excluded: chain b residue 299 VAL Chi-restraints excluded: chain b residue 302 LEU Chi-restraints excluded: chain c residue 156 VAL Chi-restraints excluded: chain c residue 299 VAL Chi-restraints excluded: chain c residue 302 LEU Chi-restraints excluded: chain d residue 13 LEU Chi-restraints excluded: chain d residue 144 VAL Chi-restraints excluded: chain d residue 156 VAL Chi-restraints excluded: chain d residue 159 ILE Chi-restraints excluded: chain d residue 249 LEU Chi-restraints excluded: chain d residue 299 VAL Chi-restraints excluded: chain d residue 302 LEU Chi-restraints excluded: chain e residue 12 THR Chi-restraints excluded: chain e residue 171 ILE Chi-restraints excluded: chain e residue 181 ILE Chi-restraints excluded: chain e residue 299 VAL Chi-restraints excluded: chain e residue 302 LEU Chi-restraints excluded: chain e residue 303 LEU Chi-restraints excluded: chain f residue 96 GLN Chi-restraints excluded: chain f residue 156 VAL Chi-restraints excluded: chain f residue 222 ASP Chi-restraints excluded: chain f residue 302 LEU Chi-restraints excluded: chain g residue 60 GLU Chi-restraints excluded: chain g residue 299 VAL Chi-restraints excluded: chain g residue 302 LEU Chi-restraints excluded: chain g residue 303 LEU Chi-restraints excluded: chain h residue 159 ILE Chi-restraints excluded: chain h residue 188 ILE Chi-restraints excluded: chain h residue 254 GLU Chi-restraints excluded: chain h residue 299 VAL Chi-restraints excluded: chain h residue 302 LEU Chi-restraints excluded: chain i residue 93 LEU Chi-restraints excluded: chain i residue 96 GLN Chi-restraints excluded: chain i residue 159 ILE Chi-restraints excluded: chain i residue 299 VAL Chi-restraints excluded: chain i residue 302 LEU Chi-restraints excluded: chain i residue 303 LEU Chi-restraints excluded: chain j residue 12 THR Chi-restraints excluded: chain j residue 13 LEU Chi-restraints excluded: chain j residue 53 ARG Chi-restraints excluded: chain j residue 84 HIS Chi-restraints excluded: chain j residue 93 LEU Chi-restraints excluded: chain j residue 96 GLN Chi-restraints excluded: chain j residue 108 ASP Chi-restraints excluded: chain j residue 159 ILE Chi-restraints excluded: chain j residue 171 ILE Chi-restraints excluded: chain j residue 302 LEU Chi-restraints excluded: chain k residue 93 LEU Chi-restraints excluded: chain k residue 156 VAL Chi-restraints excluded: chain k residue 159 ILE Chi-restraints excluded: chain k residue 171 ILE Chi-restraints excluded: chain k residue 299 VAL Chi-restraints excluded: chain k residue 302 LEU Chi-restraints excluded: chain l residue 53 ARG Chi-restraints excluded: chain l residue 84 HIS Chi-restraints excluded: chain l residue 126 ILE Chi-restraints excluded: chain l residue 143 LYS Chi-restraints excluded: chain l residue 257 THR Chi-restraints excluded: chain l residue 302 LEU Chi-restraints excluded: chain m residue 96 GLN Chi-restraints excluded: chain m residue 156 VAL Chi-restraints excluded: chain m residue 299 VAL Chi-restraints excluded: chain m residue 302 LEU Chi-restraints excluded: chain n residue 13 LEU Chi-restraints excluded: chain n residue 84 HIS Chi-restraints excluded: chain n residue 93 LEU Chi-restraints excluded: chain n residue 96 GLN Chi-restraints excluded: chain n residue 159 ILE Chi-restraints excluded: chain n residue 179 LEU Chi-restraints excluded: chain n residue 302 LEU Chi-restraints excluded: chain o residue 96 GLN Chi-restraints excluded: chain o residue 171 ILE Chi-restraints excluded: chain o residue 289 LEU Chi-restraints excluded: chain o residue 299 VAL Chi-restraints excluded: chain o residue 302 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 1230 random chunks: chunk 775 optimal weight: 7.9990 chunk 1039 optimal weight: 8.9990 chunk 298 optimal weight: 8.9990 chunk 899 optimal weight: 0.8980 chunk 144 optimal weight: 2.9990 chunk 271 optimal weight: 5.9990 chunk 977 optimal weight: 0.1980 chunk 409 optimal weight: 5.9990 chunk 1003 optimal weight: 0.2980 chunk 123 optimal weight: 10.0000 chunk 180 optimal weight: 9.9990 overall best weight: 2.0784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** A 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** A 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** B 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** C 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** D 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** E 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** F 37 ASN ** F 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** F 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 5 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** G 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** H 4 ASN ** H 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** H 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** I 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** J 4 ASN ** J 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** K 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** L 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** M 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** N 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** O 37 ASN O 152 GLN ** O 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** P 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Q 14 ASN ** Q 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Q 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** R 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** S 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** T 5 HIS ** T 84 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** T 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** U 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** V 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** W 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** X 5 HIS ** X 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** X 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Y 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** Z 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** a 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** b 5 HIS ** b 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** c 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 65 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** e 152 GLN ** e 217 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** e 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** f 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 4 ASN ** both conformations clash, **PLEASE CHECK MANUALLY** g 5 HIS g 37 ASN ** g 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 165 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** g 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** g 239 GLN h 5 HIS ** h 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** h 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 192 HIS ** both conformations clash, **PLEASE CHECK MANUALLY** ** i 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 5 HIS ** j 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** k 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** l 65 ASN ** l 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** l 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** m 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** n 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 152 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** o 227 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 16 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3562 r_free = 0.3562 target = 0.085415 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3344 r_free = 0.3344 target = 0.075105 restraints weight = 256090.545| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3396 r_free = 0.3396 target = 0.077493 restraints weight = 131273.792| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3431 r_free = 0.3431 target = 0.079099 restraints weight = 78878.584| |-----------------------------------------------------------------------------| r_work (final): 0.3433 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.7951 moved from start: 0.6441 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.073 93439 Z= 0.196 Angle : 0.671 14.445 126075 Z= 0.335 Chirality : 0.041 0.382 14965 Planarity : 0.003 0.033 17097 Dihedral : 6.062 66.990 12999 Min Nonbonded Distance : 2.135 Molprobity Statistics. All-atom Clashscore : 16.31 Ramachandran Plot: Outliers : 0.34 % Allowed : 9.06 % Favored : 90.60 % Rotamer: Outliers : 2.45 % Allowed : 19.13 % Favored : 78.42 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.02 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.53 (0.08), residues: 12300 helix: 2.77 (0.05), residues: 8282 sheet: -2.33 (0.22), residues: 410 loop : -3.09 (0.10), residues: 3608 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HIS E 84 PHE 0.023 0.002 PHE K 157 TYR 0.006 0.001 TYR M 142 ARG 0.009 0.000 ARG K 57 =============================================================================== Job complete usr+sys time: 29609.52 seconds wall clock time: 517 minutes 9.28 seconds (31029.28 seconds total)