Starting phenix.real_space_refine on Fri Mar 22 17:57:33 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl7_21816/03_2024/6wl7_21816.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl7_21816/03_2024/6wl7_21816.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/6wl7_21816/03_2024/6wl7_21816.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl7_21816/03_2024/6wl7_21816.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl7_21816/03_2024/6wl7_21816.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl7_21816/03_2024/6wl7_21816.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= 0.000 sd= 0.002 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: 3 Type Number sf(0) Gaussians C 21750 2.51 5 N 6150 2.21 5 O 6450 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped Residue "A GLU 6": "OE1" <-> "OE2" Residue "Z GLU 117": "OE1" <-> "OE2" Residue "Z GLU 124": "OE1" <-> "OE2" Residue "a GLU 1017": "OE1" <-> "OE2" Residue "b GLU 1106": "OE1" <-> "OE2" Residue "b ASP 1108": "OD1" <-> "OD2" Residue "b GLU 1117": "OE1" <-> "OE2" Residue "d GLU 2117": "OE1" <-> "OE2" Residue "d GLU 2124": "OE1" <-> "OE2" Residue "B GLU 6": "OE1" <-> "OE2" Residue "e GLU 117": "OE1" <-> "OE2" Residue "e GLU 124": "OE1" <-> "OE2" Residue "f GLU 1017": "OE1" <-> "OE2" Residue "g GLU 1106": "OE1" <-> "OE2" Residue "g ASP 1108": "OD1" <-> "OD2" Residue "g GLU 1117": "OE1" <-> "OE2" Residue "i GLU 2117": "OE1" <-> "OE2" Residue "i GLU 2124": "OE1" <-> "OE2" Residue "C GLU 6": "OE1" <-> "OE2" Residue "j GLU 117": "OE1" <-> "OE2" Residue "j GLU 124": "OE1" <-> "OE2" Residue "k GLU 1017": "OE1" <-> "OE2" Residue "l GLU 1106": "OE1" <-> "OE2" Residue "l ASP 1108": "OD1" <-> "OD2" Residue "l GLU 1117": "OE1" <-> "OE2" Residue "n GLU 2117": "OE1" <-> "OE2" Residue "n GLU 2124": "OE1" <-> "OE2" Residue "D GLU 6": "OE1" <-> "OE2" Residue "o GLU 117": "OE1" <-> "OE2" Residue "o GLU 124": "OE1" <-> "OE2" Residue "p GLU 1017": "OE1" <-> "OE2" Residue "q GLU 1106": "OE1" <-> "OE2" Residue "q ASP 1108": "OD1" <-> "OD2" Residue "q GLU 1117": "OE1" <-> "OE2" Residue "s GLU 2117": "OE1" <-> "OE2" Residue "s GLU 2124": "OE1" <-> "OE2" Residue "E GLU 6": "OE1" <-> "OE2" Residue "t GLU 117": "OE1" <-> "OE2" Residue "t GLU 124": "OE1" <-> "OE2" Residue "u GLU 1017": "OE1" <-> "OE2" Residue "v GLU 1106": "OE1" <-> "OE2" Residue "v ASP 1108": "OD1" <-> "OD2" Residue "v GLU 1117": "OE1" <-> "OE2" Residue "x GLU 2117": "OE1" <-> "OE2" Residue "x GLU 2124": "OE1" <-> "OE2" Residue "F GLU 6": "OE1" <-> "OE2" Residue "y GLU 117": "OE1" <-> "OE2" Residue "y GLU 124": "OE1" <-> "OE2" Residue "z GLU 1017": "OE1" <-> "OE2" Residue "0 GLU 1106": "OE1" <-> "OE2" Residue "0 ASP 1108": "OD1" <-> "OD2" Residue "0 GLU 1117": "OE1" <-> "OE2" Residue "2 GLU 2117": "OE1" <-> "OE2" Residue "2 GLU 2124": "OE1" <-> "OE2" Residue "G GLU 6": "OE1" <-> "OE2" Residue "3 GLU 117": "OE1" <-> "OE2" Residue "3 GLU 124": "OE1" <-> "OE2" Residue "4 GLU 1017": "OE1" <-> "OE2" Residue "5 GLU 1106": "OE1" <-> "OE2" Residue "5 ASP 1108": "OD1" <-> "OD2" Residue "5 GLU 1117": "OE1" <-> "OE2" Residue "7 GLU 2117": "OE1" <-> "OE2" Residue "7 GLU 2124": "OE1" <-> "OE2" Residue "H GLU 6": "OE1" <-> "OE2" Residue "8 GLU 117": "OE1" <-> "OE2" Residue "8 GLU 124": "OE1" <-> "OE2" Residue "9 GLU 1017": "OE1" <-> "OE2" Residue "AA GLU 1106": "OE1" <-> "OE2" Residue "AA ASP 1108": "OD1" <-> "OD2" Residue "AA GLU 1117": "OE1" <-> "OE2" Residue "CA GLU 2117": "OE1" <-> "OE2" Residue "CA GLU 2124": "OE1" <-> "OE2" Residue "I GLU 6": "OE1" <-> "OE2" Residue "DA GLU 117": "OE1" <-> "OE2" Residue "DA GLU 124": "OE1" <-> "OE2" Residue "EA GLU 1017": "OE1" <-> "OE2" Residue "FA GLU 1106": "OE1" <-> "OE2" Residue "FA ASP 1108": "OD1" <-> "OD2" Residue "FA GLU 1117": "OE1" <-> "OE2" Residue "HA GLU 2117": "OE1" <-> "OE2" Residue "HA GLU 2124": "OE1" <-> "OE2" Residue "J GLU 6": "OE1" <-> "OE2" Residue "IA GLU 117": "OE1" <-> "OE2" Residue "IA GLU 124": "OE1" <-> "OE2" Residue "JA GLU 1017": "OE1" <-> "OE2" Residue "KA GLU 1106": "OE1" <-> "OE2" Residue "KA ASP 1108": "OD1" <-> "OD2" Residue "KA GLU 1117": "OE1" <-> "OE2" Residue "MA GLU 2117": "OE1" <-> "OE2" Residue "MA GLU 2124": "OE1" <-> "OE2" Residue "K GLU 6": "OE1" <-> "OE2" Residue "NA GLU 117": "OE1" <-> "OE2" Residue "NA GLU 124": "OE1" <-> "OE2" Residue "OA GLU 1017": "OE1" <-> "OE2" Residue "PA GLU 1106": "OE1" <-> "OE2" Residue "PA ASP 1108": "OD1" <-> "OD2" Residue "PA GLU 1117": "OE1" <-> "OE2" Residue "RA GLU 2117": "OE1" <-> "OE2" Residue "RA GLU 2124": "OE1" <-> "OE2" Residue "L GLU 6": "OE1" <-> "OE2" Residue "SA GLU 117": "OE1" <-> "OE2" Residue "SA GLU 124": "OE1" <-> "OE2" Residue "TA GLU 1017": "OE1" <-> "OE2" Residue "UA GLU 1106": "OE1" <-> "OE2" Residue "UA ASP 1108": "OD1" <-> "OD2" Residue "UA GLU 1117": "OE1" <-> "OE2" Residue "WA GLU 2117": "OE1" <-> "OE2" Residue "WA GLU 2124": "OE1" <-> "OE2" Residue "M GLU 6": "OE1" <-> "OE2" Residue "XA GLU 117": "OE1" <-> "OE2" Residue "XA GLU 124": "OE1" <-> "OE2" Residue "YA GLU 1017": "OE1" <-> "OE2" Residue "ZA GLU 1106": "OE1" <-> "OE2" Residue "ZA ASP 1108": "OD1" <-> "OD2" Residue "ZA GLU 1117": "OE1" <-> "OE2" Residue "bA GLU 2117": "OE1" <-> "OE2" Residue "bA GLU 2124": "OE1" <-> "OE2" Residue "N GLU 6": "OE1" <-> "OE2" Residue "cA GLU 117": "OE1" <-> "OE2" Residue "cA GLU 124": "OE1" <-> "OE2" Residue "dA GLU 1017": "OE1" <-> "OE2" Residue "eA GLU 1106": "OE1" <-> "OE2" Residue "eA ASP 1108": "OD1" <-> "OD2" Residue "eA GLU 1117": "OE1" <-> "OE2" Residue "gA GLU 2117": "OE1" <-> "OE2" Residue "gA GLU 2124": "OE1" <-> "OE2" Residue "O GLU 6": "OE1" <-> "OE2" Residue "hA GLU 117": "OE1" <-> "OE2" Residue "hA GLU 124": "OE1" <-> "OE2" Residue "iA GLU 1017": "OE1" <-> "OE2" Residue "jA GLU 1106": "OE1" <-> "OE2" Residue "jA ASP 1108": "OD1" <-> "OD2" Residue "jA GLU 1117": "OE1" <-> "OE2" Residue "lA GLU 2117": "OE1" <-> "OE2" Residue "lA GLU 2124": "OE1" <-> "OE2" Residue "P GLU 6": "OE1" <-> "OE2" Residue "mA GLU 117": "OE1" <-> "OE2" Residue "mA GLU 124": "OE1" <-> "OE2" Residue "nA GLU 1017": "OE1" <-> "OE2" Residue "oA GLU 1106": "OE1" <-> "OE2" Residue "oA ASP 1108": "OD1" <-> "OD2" Residue "oA GLU 1117": "OE1" <-> "OE2" Residue "qA GLU 2117": "OE1" <-> "OE2" Residue "qA GLU 2124": "OE1" <-> "OE2" Residue "Q GLU 6": "OE1" <-> "OE2" Residue "rA GLU 117": "OE1" <-> "OE2" Residue "rA GLU 124": "OE1" <-> "OE2" Residue "sA GLU 1017": "OE1" <-> "OE2" Residue "tA GLU 1106": "OE1" <-> "OE2" Residue "tA ASP 1108": "OD1" <-> "OD2" Residue "tA GLU 1117": "OE1" <-> "OE2" Residue "vA GLU 2117": "OE1" <-> "OE2" Residue "vA GLU 2124": "OE1" <-> "OE2" Residue "R GLU 6": "OE1" <-> "OE2" Residue "wA GLU 117": "OE1" <-> "OE2" Residue "wA GLU 124": "OE1" <-> "OE2" Residue "xA GLU 1017": "OE1" <-> "OE2" Residue "yA GLU 1106": "OE1" <-> "OE2" Residue "yA ASP 1108": "OD1" <-> "OD2" Residue "yA GLU 1117": "OE1" <-> "OE2" Residue "0A GLU 2117": "OE1" <-> "OE2" Residue "0A GLU 2124": "OE1" <-> "OE2" Residue "S GLU 6": "OE1" <-> "OE2" Residue "1A GLU 117": "OE1" <-> "OE2" Residue "1A GLU 124": "OE1" <-> "OE2" Residue "2A GLU 1017": "OE1" <-> "OE2" Residue "3A GLU 1106": "OE1" <-> "OE2" Residue "3A ASP 1108": "OD1" <-> "OD2" Residue "3A GLU 1117": "OE1" <-> "OE2" Residue "5A GLU 2117": "OE1" <-> "OE2" Residue "5A GLU 2124": "OE1" <-> "OE2" Residue "T GLU 6": "OE1" <-> "OE2" Residue "6A GLU 117": "OE1" <-> "OE2" Residue "6A GLU 124": "OE1" <-> "OE2" Residue "7A GLU 1017": "OE1" <-> "OE2" Residue "8A GLU 1106": "OE1" <-> "OE2" Residue "8A ASP 1108": "OD1" <-> "OD2" Residue "8A GLU 1117": "OE1" <-> "OE2" Residue "AB GLU 2117": "OE1" <-> "OE2" Residue "AB GLU 2124": "OE1" <-> "OE2" Residue "U GLU 6": "OE1" <-> "OE2" Residue "BB GLU 117": "OE1" <-> "OE2" Residue "BB GLU 124": "OE1" <-> "OE2" Residue "CB GLU 1017": "OE1" <-> "OE2" Residue "DB GLU 1106": "OE1" <-> "OE2" Residue "DB ASP 1108": "OD1" <-> "OD2" Residue "DB GLU 1117": "OE1" <-> "OE2" Residue "FB GLU 2117": "OE1" <-> "OE2" Residue "FB GLU 2124": "OE1" <-> "OE2" Residue "V GLU 6": "OE1" <-> "OE2" Residue "GB GLU 117": "OE1" <-> "OE2" Residue "GB GLU 124": "OE1" <-> "OE2" Residue "HB GLU 1017": "OE1" <-> "OE2" Residue "IB GLU 1106": "OE1" <-> "OE2" Residue "IB ASP 1108": "OD1" <-> "OD2" Residue "IB GLU 1117": "OE1" <-> "OE2" Residue "KB GLU 2117": "OE1" <-> "OE2" Residue "KB GLU 2124": "OE1" <-> "OE2" Residue "W GLU 6": "OE1" <-> "OE2" Residue "LB GLU 117": "OE1" <-> "OE2" Residue "LB GLU 124": "OE1" <-> "OE2" Residue "MB GLU 1017": "OE1" <-> "OE2" Residue "NB GLU 1106": "OE1" <-> "OE2" Residue "NB ASP 1108": "OD1" <-> "OD2" Residue "NB GLU 1117": "OE1" <-> "OE2" Residue "PB GLU 2117": "OE1" <-> "OE2" Residue "PB GLU 2124": "OE1" <-> "OE2" Residue "X GLU 6": "OE1" <-> "OE2" Residue "QB GLU 117": "OE1" <-> "OE2" Residue "QB GLU 124": "OE1" <-> "OE2" Residue "RB GLU 1017": "OE1" <-> "OE2" Residue "SB GLU 1106": "OE1" <-> "OE2" Residue "SB ASP 1108": "OD1" <-> "OD2" Residue "SB GLU 1117": "OE1" <-> "OE2" Residue "UB GLU 2117": "OE1" <-> "OE2" Residue "UB GLU 2124": "OE1" <-> "OE2" Residue "Y GLU 6": "OE1" <-> "OE2" Residue "VB GLU 117": "OE1" <-> "OE2" Residue "VB GLU 124": "OE1" <-> "OE2" Residue "WB GLU 1017": "OE1" <-> "OE2" Residue "XB GLU 1106": "OE1" <-> "OE2" Residue "XB ASP 1108": "OD1" <-> "OD2" Residue "XB GLU 1117": "OE1" <-> "OE2" Residue "ZB GLU 2117": "OE1" <-> "OE2" Residue "ZB GLU 2124": "OE1" <-> "OE2" Time to flip residues: 0.11s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 34350 Number of models: 1 Model: "" Number of chains: 150 Chain: "A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Z" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "a" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "b" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "c" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "d" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "B" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "e" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "f" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "g" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "h" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "i" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "C" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "j" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "k" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "l" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "m" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "n" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "D" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "o" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "p" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "q" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "r" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "s" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "E" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "t" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "u" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "v" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "w" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "x" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "F" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "y" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "z" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "0" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "1" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "2" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "G" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "3" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "4" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "5" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "6" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "7" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "H" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "8" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "9" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "AA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "BA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "CA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "I" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "DA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "EA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "FA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "GA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "HA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "J" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "IA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "JA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "KA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "LA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "MA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "K" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "NA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "OA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "PA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "QA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "RA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "L" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "SA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "TA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "UA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "VA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "WA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "M" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "XA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "YA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "ZA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "aA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "bA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "N" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "cA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "dA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "eA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "fA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "gA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "O" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "hA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "iA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "jA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "kA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "lA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "P" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "mA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "nA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "oA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "pA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "qA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Q" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "rA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "sA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "tA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "uA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "vA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "R" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "wA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "xA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "yA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "zA" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "0A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "S" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "1A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "2A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "3A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "4A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "5A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "T" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "6A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "7A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "8A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "9A" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "AB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "U" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "BB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "CB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "DB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "EB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "FB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "V" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "GB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "HB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "IB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "JB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "KB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "W" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "LB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "MB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "NB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "OB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "PB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "X" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "QB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "RB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "SB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "TB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "UB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Y" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "VB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "WB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "XB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "YB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "ZB" Number of atoms: 229 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 229 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Time building chain proxies: 14.69, per 1000 atoms: 0.43 Number of scatterers: 34350 At special positions: 0 Unit cell: (121.68, 121.68, 173.68, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 3 Type Number sf(0) O 6450 8.00 N 6150 7.00 C 21750 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: 15.57 Conformation dependent library (CDL) restraints added in 6.0 seconds 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 8700 Finding SS restraints... Secondary structure from input PDB file: 150 helices and 0 sheets defined 96.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.82 Creating SS restraints... Processing helix chain 'A' and resid 1 through 29 Processing helix chain 'Z' and resid 102 through 129 Processing helix chain 'a' and resid 1002 through 1029 Processing helix chain 'b' and resid 1102 through 1129 Processing helix chain 'c' and resid 2002 through 2029 Processing helix chain 'd' and resid 2102 through 2129 Processing helix chain 'B' and resid 2 through 29 Processing helix chain 'e' and resid 102 through 129 Processing helix chain 'f' and resid 1002 through 1029 Processing helix chain 'g' and resid 1102 through 1129 Processing helix chain 'h' and resid 2002 through 2029 Processing helix chain 'i' and resid 2102 through 2129 Processing helix chain 'C' and resid 2 through 29 Processing helix chain 'j' and resid 102 through 129 Processing helix chain 'k' and resid 1002 through 1029 Processing helix chain 'l' and resid 1102 through 1129 Processing helix chain 'm' and resid 2002 through 2029 Processing helix chain 'n' and resid 2102 through 2129 Processing helix chain 'D' and resid 2 through 29 Processing helix chain 'o' and resid 102 through 129 Processing helix chain 'p' and resid 1002 through 1029 Processing helix chain 'q' and resid 1102 through 1129 Processing helix chain 'r' and resid 2002 through 2029 Processing helix chain 's' and resid 2102 through 2129 Processing helix chain 'E' and resid 2 through 29 Processing helix chain 't' and resid 102 through 129 Processing helix chain 'u' and resid 1002 through 1029 Processing helix chain 'v' and resid 1102 through 1129 Processing helix chain 'w' and resid 2002 through 2029 Processing helix chain 'x' and resid 2102 through 2129 Processing helix chain 'F' and resid 2 through 29 Processing helix chain 'y' and resid 102 through 129 Processing helix chain 'z' and resid 1002 through 1029 Processing helix chain '0' and resid 1102 through 1129 Processing helix chain '1' and resid 2002 through 2029 Processing helix chain '2' and resid 2102 through 2129 Processing helix chain 'G' and resid 2 through 29 Processing helix chain '3' and resid 102 through 129 Processing helix chain '4' and resid 1002 through 1029 Processing helix chain '5' and resid 1102 through 1129 Processing helix chain '6' and resid 2002 through 2029 Processing helix chain '7' and resid 2102 through 2129 Processing helix chain 'H' and resid 2 through 29 Processing helix chain '8' and resid 102 through 129 Processing helix chain '9' and resid 1002 through 1029 Processing helix chain 'AA' and resid 1102 through 1129 Processing helix chain 'BA' and resid 2002 through 2029 Processing helix chain 'CA' and resid 2102 through 2129 Processing helix chain 'I' and resid 2 through 29 Processing helix chain 'DA' and resid 102 through 129 Processing helix chain 'EA' and resid 1002 through 1029 Processing helix chain 'FA' and resid 1102 through 1129 Processing helix chain 'GA' and resid 2002 through 2029 Processing helix chain 'HA' and resid 2102 through 2129 Processing helix chain 'J' and resid 2 through 29 Processing helix chain 'IA' and resid 102 through 129 Processing helix chain 'JA' and resid 1002 through 1029 Processing helix chain 'KA' and resid 1102 through 1129 Processing helix chain 'LA' and resid 2002 through 2029 Processing helix chain 'MA' and resid 2102 through 2129 Processing helix chain 'K' and resid 2 through 29 Processing helix chain 'NA' and resid 102 through 129 Processing helix chain 'OA' and resid 1002 through 1029 Processing helix chain 'PA' and resid 1102 through 1129 Processing helix chain 'QA' and resid 2002 through 2029 Processing helix chain 'RA' and resid 2102 through 2129 Processing helix chain 'L' and resid 2 through 29 Processing helix chain 'SA' and resid 102 through 129 Processing helix chain 'TA' and resid 1002 through 1029 Processing helix chain 'UA' and resid 1102 through 1129 Processing helix chain 'VA' and resid 2002 through 2029 Processing helix chain 'WA' and resid 2102 through 2129 Processing helix chain 'M' and resid 2 through 29 Processing helix chain 'XA' and resid 102 through 129 Processing helix chain 'YA' and resid 1002 through 1029 Processing helix chain 'ZA' and resid 1102 through 1129 Processing helix chain 'aA' and resid 2002 through 2029 Processing helix chain 'bA' and resid 2102 through 2129 Processing helix chain 'N' and resid 2 through 29 Processing helix chain 'cA' and resid 102 through 129 Processing helix chain 'dA' and resid 1002 through 1029 Processing helix chain 'eA' and resid 1102 through 1129 Processing helix chain 'fA' and resid 2002 through 2029 Processing helix chain 'gA' and resid 2102 through 2129 Processing helix chain 'O' and resid 2 through 29 Processing helix chain 'hA' and resid 102 through 129 Processing helix chain 'iA' and resid 1002 through 1029 Processing helix chain 'jA' and resid 1102 through 1129 Processing helix chain 'kA' and resid 2002 through 2029 Processing helix chain 'lA' and resid 2102 through 2129 Processing helix chain 'P' and resid 2 through 29 Processing helix chain 'mA' and resid 102 through 129 Processing helix chain 'nA' and resid 1002 through 1029 Processing helix chain 'oA' and resid 1102 through 1129 Processing helix chain 'pA' and resid 2002 through 2029 Processing helix chain 'qA' and resid 2102 through 2129 Processing helix chain 'Q' and resid 2 through 29 Processing helix chain 'rA' and resid 102 through 129 Processing helix chain 'sA' and resid 1002 through 1029 Processing helix chain 'tA' and resid 1102 through 1129 Processing helix chain 'uA' and resid 2002 through 2029 Processing helix chain 'vA' and resid 2102 through 2129 Processing helix chain 'R' and resid 2 through 29 Processing helix chain 'wA' and resid 102 through 129 Processing helix chain 'xA' and resid 1002 through 1029 Processing helix chain 'yA' and resid 1102 through 1129 Processing helix chain 'zA' and resid 2002 through 2029 Processing helix chain '0A' and resid 2102 through 2129 Processing helix chain 'S' and resid 2 through 29 Processing helix chain '1A' and resid 102 through 129 Processing helix chain '2A' and resid 1002 through 1029 Processing helix chain '3A' and resid 1102 through 1129 Processing helix chain '4A' and resid 2002 through 2029 Processing helix chain '5A' and resid 2102 through 2129 Processing helix chain 'T' and resid 2 through 29 Processing helix chain '6A' and resid 102 through 129 Processing helix chain '7A' and resid 1002 through 1029 Processing helix chain '8A' and resid 1102 through 1129 Processing helix chain '9A' and resid 2002 through 2029 Processing helix chain 'AB' and resid 2102 through 2129 Processing helix chain 'U' and resid 2 through 29 Processing helix chain 'BB' and resid 102 through 129 Processing helix chain 'CB' and resid 1002 through 1029 Processing helix chain 'DB' and resid 1102 through 1129 Processing helix chain 'EB' and resid 2002 through 2029 Processing helix chain 'FB' and resid 2102 through 2129 Processing helix chain 'V' and resid 2 through 29 Processing helix chain 'GB' and resid 102 through 129 Processing helix chain 'HB' and resid 1002 through 1029 Processing helix chain 'IB' and resid 1102 through 1129 Processing helix chain 'JB' and resid 2002 through 2029 Processing helix chain 'KB' and resid 2102 through 2129 Processing helix chain 'W' and resid 2 through 29 Processing helix chain 'LB' and resid 102 through 129 Processing helix chain 'MB' and resid 1002 through 1029 Processing helix chain 'NB' and resid 1102 through 1129 Processing helix chain 'OB' and resid 2002 through 2029 Processing helix chain 'PB' and resid 2102 through 2129 Processing helix chain 'X' and resid 2 through 29 Processing helix chain 'QB' and resid 102 through 129 Processing helix chain 'RB' and resid 1002 through 1029 Processing helix chain 'SB' and resid 1102 through 1129 Processing helix chain 'TB' and resid 2002 through 2029 Processing helix chain 'UB' and resid 2102 through 2129 Processing helix chain 'Y' and resid 2 through 29 Processing helix chain 'VB' and resid 102 through 129 Processing helix chain 'WB' and resid 1002 through 1029 Processing helix chain 'XB' and resid 1102 through 1129 Processing helix chain 'YB' and resid 2002 through 2029 Processing helix chain 'ZB' and resid 2102 through 2129 3601 hydrogen bonds defined for protein. 10803 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: 14.64 Time building geometry restraints manager: 16.49 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.29: 6300 1.29 - 1.35: 5700 1.35 - 1.41: 1500 1.41 - 1.48: 4650 1.48 - 1.54: 16350 Bond restraints: 34500 Sorted by residual: bond pdb=" CB LEU C 19 " pdb=" CG LEU C 19 " ideal model delta sigma weight residual 1.530 1.510 0.020 2.00e-02 2.50e+03 9.51e-01 bond pdb=" CB LEU X 19 " pdb=" CG LEU X 19 " ideal model delta sigma weight residual 1.530 1.511 0.019 2.00e-02 2.50e+03 9.40e-01 bond pdb=" CB LEU S 19 " pdb=" CG LEU S 19 " ideal model delta sigma weight residual 1.530 1.511 0.019 2.00e-02 2.50e+03 9.30e-01 bond pdb=" CB LEU D 19 " pdb=" CG LEU D 19 " ideal model delta sigma weight residual 1.530 1.511 0.019 2.00e-02 2.50e+03 9.16e-01 bond pdb=" CB LEU A 19 " pdb=" CG LEU A 19 " ideal model delta sigma weight residual 1.530 1.511 0.019 2.00e-02 2.50e+03 9.08e-01 ... (remaining 34495 not shown) Histogram of bond angle deviations from ideal: 106.10 - 111.16: 16460 111.16 - 116.21: 6796 116.21 - 121.27: 16576 121.27 - 126.33: 6368 126.33 - 131.38: 150 Bond angle restraints: 46350 Sorted by residual: angle pdb=" C ILE B 25 " pdb=" CA ILE B 25 " pdb=" CB ILE B 25 " ideal model delta sigma weight residual 111.70 109.58 2.12 1.28e+00 6.10e-01 2.75e+00 angle pdb=" C ILE G 25 " pdb=" CA ILE G 25 " pdb=" CB ILE G 25 " ideal model delta sigma weight residual 111.70 109.58 2.12 1.28e+00 6.10e-01 2.75e+00 angle pdb=" C ILE E 25 " pdb=" CA ILE E 25 " pdb=" CB ILE E 25 " ideal model delta sigma weight residual 111.70 109.59 2.11 1.28e+00 6.10e-01 2.72e+00 angle pdb=" C ILE K 25 " pdb=" CA ILE K 25 " pdb=" CB ILE K 25 " ideal model delta sigma weight residual 111.70 109.60 2.10 1.28e+00 6.10e-01 2.70e+00 angle pdb=" C ILEiA1025 " pdb=" CA ILEiA1025 " pdb=" CB ILEiA1025 " ideal model delta sigma weight residual 111.70 109.60 2.10 1.28e+00 6.10e-01 2.70e+00 ... (remaining 46345 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 17.84: 19665 17.84 - 35.67: 1835 35.67 - 53.51: 250 53.51 - 71.35: 25 71.35 - 89.18: 125 Dihedral angle restraints: 21900 sinusoidal: 8850 harmonic: 13050 Sorted by residual: dihedral pdb=" CB GLUYB2024 " pdb=" CG GLUYB2024 " pdb=" CD GLUYB2024 " pdb=" OE1 GLUYB2024 " ideal model delta sinusoidal sigma weight residual 0.00 -89.18 89.18 1 3.00e+01 1.11e-03 1.05e+01 dihedral pdb=" CB GLUkA2024 " pdb=" CG GLUkA2024 " pdb=" CD GLUkA2024 " pdb=" OE1 GLUkA2024 " ideal model delta sinusoidal sigma weight residual 0.00 -89.17 89.17 1 3.00e+01 1.11e-03 1.05e+01 dihedral pdb=" CB GLUOB2024 " pdb=" CG GLUOB2024 " pdb=" CD GLUOB2024 " pdb=" OE1 GLUOB2024 " ideal model delta sinusoidal sigma weight residual 0.00 -89.16 89.16 1 3.00e+01 1.11e-03 1.05e+01 ... (remaining 21897 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.024: 3104 0.024 - 0.048: 1429 0.048 - 0.071: 390 0.071 - 0.095: 540 0.095 - 0.119: 87 Chirality restraints: 5550 Sorted by residual: chirality pdb=" CA ILE 41025 " pdb=" N ILE 41025 " pdb=" C ILE 41025 " pdb=" CB ILE 41025 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.55e-01 chirality pdb=" CA ILEiA1025 " pdb=" N ILEiA1025 " pdb=" C ILEiA1025 " pdb=" CB ILEiA1025 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.54e-01 chirality pdb=" CA ILEdA1025 " pdb=" N ILEdA1025 " pdb=" C ILEdA1025 " pdb=" CB ILEdA1025 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.12 2.00e-01 2.50e+01 3.53e-01 ... (remaining 5547 not shown) Planarity restraints: 6000 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA U 23 " -0.003 2.00e-02 2.50e+03 6.44e-03 4.15e-01 pdb=" C ALA U 23 " 0.011 2.00e-02 2.50e+03 pdb=" O ALA U 23 " -0.004 2.00e-02 2.50e+03 pdb=" N GLU U 24 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA m2023 " -0.003 2.00e-02 2.50e+03 6.44e-03 4.15e-01 pdb=" C ALA m2023 " 0.011 2.00e-02 2.50e+03 pdb=" O ALA m2023 " -0.004 2.00e-02 2.50e+03 pdb=" N GLU m2024 " -0.004 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALAQA2023 " -0.003 2.00e-02 2.50e+03 6.39e-03 4.08e-01 pdb=" C ALAQA2023 " 0.011 2.00e-02 2.50e+03 pdb=" O ALAQA2023 " -0.004 2.00e-02 2.50e+03 pdb=" N GLUQA2024 " -0.004 2.00e-02 2.50e+03 ... (remaining 5997 not shown) Histogram of nonbonded interaction distances: 2.20 - 2.74: 4785 2.74 - 3.28: 39858 3.28 - 3.82: 58585 3.82 - 4.36: 65856 4.36 - 4.90: 101051 Nonbonded interactions: 270135 Sorted by model distance: nonbonded pdb=" N GLN f1001 " pdb=" O GLN 62029 " model vdw 2.204 2.520 nonbonded pdb=" N GLNEA1001 " pdb=" O GLNuA2029 " model vdw 2.211 2.520 nonbonded pdb=" O GLN r2029 " pdb=" N GLNTA1001 " model vdw 2.218 2.520 nonbonded pdb=" O GLN m2029 " pdb=" N GLN z1001 " model vdw 2.219 2.520 nonbonded pdb=" N GLN B 1 " pdb=" O GLN 41029 " model vdw 2.224 2.520 ... (remaining 270130 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 '0' selection = chain '0A' selection = chain '1' selection = chain '1A' selection = chain '2' selection = chain '2A' selection = chain '3' selection = chain '3A' selection = chain '4' selection = chain '4A' selection = chain '5' selection = chain '5A' selection = chain '6' selection = chain '6A' selection = chain '7' selection = chain '7A' selection = chain '8' selection = chain '8A' selection = chain '9' selection = chain '9A' selection = chain 'A' selection = chain 'AA' selection = chain 'AB' selection = chain 'B' selection = chain 'BA' selection = chain 'BB' selection = chain 'C' selection = chain 'CA' selection = chain 'CB' selection = chain 'D' selection = chain 'DA' selection = chain 'DB' selection = chain 'E' selection = chain 'EA' selection = chain 'EB' selection = chain 'F' selection = chain 'FA' selection = chain 'FB' selection = chain 'G' selection = chain 'GA' selection = chain 'GB' selection = chain 'H' selection = chain 'HA' selection = chain 'HB' selection = chain 'I' selection = chain 'IA' selection = chain 'IB' selection = chain 'J' selection = chain 'JA' selection = chain 'JB' selection = chain 'K' selection = chain 'KA' selection = chain 'KB' selection = chain 'L' selection = chain 'LA' selection = chain 'LB' selection = chain 'M' selection = chain 'MA' selection = chain 'MB' selection = chain 'N' selection = chain 'NA' selection = chain 'NB' selection = chain 'O' selection = chain 'OA' selection = chain 'OB' selection = chain 'P' selection = chain 'PA' selection = chain 'PB' selection = chain 'Q' selection = chain 'QA' selection = chain 'QB' selection = chain 'R' selection = chain 'RA' selection = chain 'RB' selection = chain 'S' selection = chain 'SA' selection = chain 'SB' selection = chain 'T' selection = chain 'TA' selection = chain 'TB' selection = chain 'U' selection = chain 'UA' selection = chain 'UB' selection = chain 'V' selection = chain 'VA' selection = chain 'VB' selection = chain 'W' selection = chain 'WA' selection = chain 'WB' selection = chain 'X' selection = chain 'XA' selection = chain 'XB' selection = chain 'Y' selection = chain 'YA' selection = chain 'YB' selection = chain 'Z' selection = chain 'ZA' selection = chain 'ZB' selection = chain 'a' selection = chain 'aA' selection = chain 'b' selection = chain 'bA' selection = chain 'c' selection = chain 'cA' selection = chain 'd' selection = chain 'dA' selection = chain 'e' selection = chain 'eA' selection = chain 'f' selection = chain 'fA' selection = chain 'g' selection = chain 'gA' selection = chain 'h' selection = chain 'hA' selection = chain 'i' selection = chain 'iA' selection = chain 'j' selection = chain 'jA' selection = chain 'k' selection = chain 'kA' selection = chain 'l' selection = chain 'lA' selection = chain 'm' selection = chain 'mA' selection = chain 'n' selection = chain 'nA' selection = chain 'o' selection = chain 'oA' selection = chain 'p' selection = chain 'pA' selection = chain 'q' selection = chain 'qA' selection = chain 'r' selection = chain 'rA' selection = chain 's' selection = chain 'sA' selection = chain 't' selection = chain 'tA' selection = chain 'u' selection = chain 'uA' selection = chain 'v' selection = chain 'vA' selection = chain 'w' selection = chain 'wA' selection = chain 'x' selection = chain 'xA' selection = chain 'y' selection = chain 'yA' selection = chain 'z' selection = chain 'zA' } 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: 13.370 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: 0.000 Extract box with map and model: 4.330 Check model and map are aligned: 0.000 Set scattering table: 0.000 Process input model: 89.260 Find NCS groups from input model: 3.000 Set up NCS constraints: 1.280 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.780 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 114.030 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8624 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 : 0.006 0.025 34500 Z= 0.423 Angle : 0.580 4.525 46350 Z= 0.358 Chirality : 0.038 0.119 5550 Planarity : 0.002 0.006 6000 Dihedral : 14.928 89.184 13200 Min Nonbonded Distance : 2.204 Molprobity Statistics. All-atom Clashscore : 8.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.23 % Favored : 98.77 % Rotamer: Outliers : 0.00 % Allowed : 7.14 % Favored : 92.86 % 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: 3.28 (0.11), residues: 4050 helix: 2.17 (0.07), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HISiA1022 TYR 0.009 0.002 TYR R 15 ARG 0.003 0.001 ARG U 13 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1699 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1699 time to evaluate : 3.858 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 6 GLU cc_start: 0.8363 (tp30) cc_final: 0.7868 (tm-30) REVERT: A 17 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8710 (tp30) REVERT: A 24 GLU cc_start: 0.9012 (tm-30) cc_final: 0.8807 (tm-30) REVERT: Z 117 GLU cc_start: 0.9061 (tp30) cc_final: 0.8760 (tp30) REVERT: Z 120 LYS cc_start: 0.9706 (tttt) cc_final: 0.9384 (ttpt) REVERT: Z 125 ILE cc_start: 0.9294 (tp) cc_final: 0.9057 (tp) REVERT: a 1006 GLU cc_start: 0.8250 (tp30) cc_final: 0.7861 (tm-30) REVERT: a 1010 ARG cc_start: 0.8821 (mtt180) cc_final: 0.8523 (tpp80) REVERT: a 1024 GLU cc_start: 0.8951 (tm-30) cc_final: 0.8601 (tm-30) REVERT: b 1106 GLU cc_start: 0.8334 (tm-30) cc_final: 0.7845 (tm-30) REVERT: b 1110 ARG cc_start: 0.9298 (mtt180) cc_final: 0.8907 (mmm-85) REVERT: c 2006 GLU cc_start: 0.8373 (tp30) cc_final: 0.7894 (tm-30) REVERT: c 2010 ARG cc_start: 0.8821 (mtt180) cc_final: 0.8514 (mtm-85) REVERT: c 2017 GLU cc_start: 0.9022 (tp30) cc_final: 0.8545 (tp30) REVERT: B 17 GLU cc_start: 0.9093 (mm-30) cc_final: 0.8882 (tp30) REVERT: B 24 GLU cc_start: 0.9005 (tm-30) cc_final: 0.8734 (tm-30) REVERT: e 120 LYS cc_start: 0.9625 (tttt) cc_final: 0.9395 (tptm) REVERT: f 1006 GLU cc_start: 0.8169 (tp30) cc_final: 0.7819 (tm-30) REVERT: h 2006 GLU cc_start: 0.8302 (tp30) cc_final: 0.7856 (tm-30) REVERT: h 2017 GLU cc_start: 0.9065 (tp30) cc_final: 0.8457 (tp30) REVERT: h 2024 GLU cc_start: 0.9257 (tp30) cc_final: 0.9000 (tp30) REVERT: C 17 GLU cc_start: 0.9014 (mm-30) cc_final: 0.8717 (tp30) REVERT: C 24 GLU cc_start: 0.9057 (tm-30) cc_final: 0.8843 (tm-30) REVERT: j 120 LYS cc_start: 0.9679 (tttt) cc_final: 0.9389 (tptm) REVERT: k 1024 GLU cc_start: 0.8954 (tm-30) cc_final: 0.8724 (tm-30) REVERT: m 2006 GLU cc_start: 0.8183 (tp30) cc_final: 0.7698 (tm-30) REVERT: m 2017 GLU cc_start: 0.9055 (tp30) cc_final: 0.8533 (tp30) REVERT: D 6 GLU cc_start: 0.8435 (tp30) cc_final: 0.8195 (tm-30) REVERT: D 17 GLU cc_start: 0.9060 (mm-30) cc_final: 0.8851 (tp30) REVERT: D 24 GLU cc_start: 0.9034 (tm-30) cc_final: 0.8604 (tm-30) REVERT: p 1006 GLU cc_start: 0.8279 (tp30) cc_final: 0.7766 (tm-30) REVERT: p 1024 GLU cc_start: 0.9091 (tm-30) cc_final: 0.8727 (tm-30) REVERT: r 2006 GLU cc_start: 0.8482 (tp30) cc_final: 0.8146 (tm-30) REVERT: r 2017 GLU cc_start: 0.9126 (tp30) cc_final: 0.8670 (tp30) REVERT: s 2117 GLU cc_start: 0.9071 (tp30) cc_final: 0.8845 (tp30) REVERT: E 6 GLU cc_start: 0.8279 (tp30) cc_final: 0.8000 (tm-30) REVERT: E 17 GLU cc_start: 0.9048 (mm-30) cc_final: 0.8784 (tp30) REVERT: t 117 GLU cc_start: 0.9172 (tp30) cc_final: 0.8817 (tp30) REVERT: t 120 LYS cc_start: 0.9664 (tttt) cc_final: 0.9105 (tptm) REVERT: u 1006 GLU cc_start: 0.8275 (tp30) cc_final: 0.7849 (tm-30) REVERT: u 1024 GLU cc_start: 0.8914 (tm-30) cc_final: 0.8568 (tm-30) REVERT: w 2006 GLU cc_start: 0.8175 (tp30) cc_final: 0.7844 (tm-30) REVERT: w 2017 GLU cc_start: 0.9000 (tp30) cc_final: 0.8527 (tp30) REVERT: x 2120 LYS cc_start: 0.9572 (tttt) cc_final: 0.9356 (tppt) REVERT: F 6 GLU cc_start: 0.8298 (tp30) cc_final: 0.7892 (tm-30) REVERT: F 17 GLU cc_start: 0.9083 (mm-30) cc_final: 0.8748 (tp30) REVERT: z 1006 GLU cc_start: 0.8145 (tp30) cc_final: 0.7842 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9178 (tp30) cc_final: 0.8854 (tp30) REVERT: 0 1120 LYS cc_start: 0.9656 (tttt) cc_final: 0.9436 (tptm) REVERT: 1 2006 GLU cc_start: 0.8349 (tp30) cc_final: 0.7965 (tm-30) REVERT: 1 2024 GLU cc_start: 0.9259 (tp30) cc_final: 0.9035 (tp30) REVERT: 2 2106 GLU cc_start: 0.8282 (tm-30) cc_final: 0.7894 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9060 (mtt180) cc_final: 0.8685 (mtt180) REVERT: 2 2120 LYS cc_start: 0.9687 (tttt) cc_final: 0.9465 (tptm) REVERT: G 6 GLU cc_start: 0.8358 (tp30) cc_final: 0.7885 (tm-30) REVERT: G 17 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8769 (tp30) REVERT: G 24 GLU cc_start: 0.9023 (tm-30) cc_final: 0.8581 (tm-30) REVERT: 3 120 LYS cc_start: 0.9672 (tttt) cc_final: 0.8703 (tptm) REVERT: 3 125 ILE cc_start: 0.9390 (tp) cc_final: 0.9173 (tp) REVERT: 4 1006 GLU cc_start: 0.8225 (tp30) cc_final: 0.7772 (tm-30) REVERT: 4 1024 GLU cc_start: 0.8987 (tm-30) cc_final: 0.8700 (tm-30) REVERT: 6 2006 GLU cc_start: 0.8148 (tp30) cc_final: 0.7801 (tm-30) REVERT: 6 2017 GLU cc_start: 0.9080 (tp30) cc_final: 0.8634 (tp30) REVERT: 7 2124 GLU cc_start: 0.8799 (tm-30) cc_final: 0.8472 (pp20) REVERT: 7 2125 ILE cc_start: 0.9287 (mm) cc_final: 0.8811 (mt) REVERT: H 6 GLU cc_start: 0.8248 (tp30) cc_final: 0.7809 (tm-30) REVERT: H 17 GLU cc_start: 0.9059 (mm-30) cc_final: 0.8801 (tp30) REVERT: H 24 GLU cc_start: 0.9077 (tm-30) cc_final: 0.8859 (tm-30) REVERT: 8 117 GLU cc_start: 0.9095 (tp30) cc_final: 0.8725 (tp30) REVERT: 8 120 LYS cc_start: 0.9690 (tttt) cc_final: 0.9312 (ttpt) REVERT: 8 125 ILE cc_start: 0.9336 (tp) cc_final: 0.9126 (tp) REVERT: 9 1006 GLU cc_start: 0.8174 (tp30) cc_final: 0.7715 (tm-30) REVERT: 9 1024 GLU cc_start: 0.8927 (tm-30) cc_final: 0.8707 (tm-30) REVERT: BA 2006 GLU cc_start: 0.8325 (tp30) cc_final: 0.7811 (tm-30) REVERT: BA 2017 GLU cc_start: 0.9113 (tp30) cc_final: 0.8778 (tp30) REVERT: I 17 GLU cc_start: 0.9115 (mm-30) cc_final: 0.8805 (tp30) REVERT: I 24 GLU cc_start: 0.9037 (tm-30) cc_final: 0.8807 (tm-30) REVERT: DA 120 LYS cc_start: 0.9703 (tttt) cc_final: 0.9444 (tppt) REVERT: EA 1006 GLU cc_start: 0.8389 (tp30) cc_final: 0.7945 (tm-30) REVERT: FA 1120 LYS cc_start: 0.9652 (tttt) cc_final: 0.9394 (tptm) REVERT: GA 2006 GLU cc_start: 0.8375 (tp30) cc_final: 0.8026 (tm-30) REVERT: GA 2017 GLU cc_start: 0.9136 (tp30) cc_final: 0.8747 (tp30) REVERT: GA 2024 GLU cc_start: 0.9244 (tp30) cc_final: 0.9014 (tp30) REVERT: HA 2120 LYS cc_start: 0.9673 (tttt) cc_final: 0.9415 (tptm) REVERT: J 6 GLU cc_start: 0.8481 (tp30) cc_final: 0.8217 (tm-30) REVERT: J 17 GLU cc_start: 0.9021 (mm-30) cc_final: 0.8685 (tp30) REVERT: IA 120 LYS cc_start: 0.9665 (tttt) cc_final: 0.9369 (tppp) REVERT: JA 1006 GLU cc_start: 0.8330 (tp30) cc_final: 0.7929 (tm-30) REVERT: LA 2006 GLU cc_start: 0.8309 (tp30) cc_final: 0.7938 (tm-30) REVERT: LA 2010 ARG cc_start: 0.8763 (mtt180) cc_final: 0.8499 (mtm-85) REVERT: LA 2017 GLU cc_start: 0.9135 (tp30) cc_final: 0.8695 (tp30) REVERT: LA 2024 GLU cc_start: 0.9281 (tp30) cc_final: 0.9038 (tp30) REVERT: K 6 GLU cc_start: 0.8486 (tp30) cc_final: 0.8176 (tm-30) REVERT: K 24 GLU cc_start: 0.9069 (tm-30) cc_final: 0.8724 (tm-30) REVERT: NA 120 LYS cc_start: 0.9658 (tttt) cc_final: 0.9406 (tptm) REVERT: OA 1006 GLU cc_start: 0.8413 (tp30) cc_final: 0.8023 (tm-30) REVERT: OA 1024 GLU cc_start: 0.8984 (tm-30) cc_final: 0.8594 (tm-30) REVERT: QA 2006 GLU cc_start: 0.8395 (tp30) cc_final: 0.7978 (tm-30) REVERT: QA 2017 GLU cc_start: 0.9100 (tp30) cc_final: 0.8655 (tp30) REVERT: QA 2024 GLU cc_start: 0.9308 (tp30) cc_final: 0.9092 (tp30) REVERT: L 10 ARG cc_start: 0.8598 (mtt180) cc_final: 0.8386 (tpp80) REVERT: L 17 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8603 (tp30) REVERT: SA 120 LYS cc_start: 0.9597 (tttt) cc_final: 0.8892 (tptm) REVERT: TA 1006 GLU cc_start: 0.8016 (tp30) cc_final: 0.7716 (tm-30) REVERT: UA 1106 GLU cc_start: 0.8506 (tm-30) cc_final: 0.8276 (tm-30) REVERT: UA 1113 ARG cc_start: 0.9222 (mtt180) cc_final: 0.8671 (mtm-85) REVERT: UA 1120 LYS cc_start: 0.9696 (tttt) cc_final: 0.9463 (tptm) REVERT: VA 2006 GLU cc_start: 0.8144 (tp30) cc_final: 0.7903 (tm-30) REVERT: VA 2017 GLU cc_start: 0.9037 (tp30) cc_final: 0.8480 (tp30) REVERT: WA 2120 LYS cc_start: 0.9641 (tttt) cc_final: 0.9402 (tptm) REVERT: M 6 GLU cc_start: 0.8193 (tp30) cc_final: 0.7794 (tm-30) REVERT: M 17 GLU cc_start: 0.9089 (mm-30) cc_final: 0.8808 (tp30) REVERT: M 24 GLU cc_start: 0.8991 (tm-30) cc_final: 0.8577 (tm-30) REVERT: XA 120 LYS cc_start: 0.9674 (tttt) cc_final: 0.9295 (ttpt) REVERT: YA 1024 GLU cc_start: 0.9004 (tm-30) cc_final: 0.8607 (tm-30) REVERT: ZA 1120 LYS cc_start: 0.9679 (tttt) cc_final: 0.9102 (tppt) REVERT: aA 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8585 (tp30) REVERT: N 6 GLU cc_start: 0.8378 (tp30) cc_final: 0.8083 (tm-30) REVERT: N 24 GLU cc_start: 0.8983 (tm-30) cc_final: 0.8639 (tm-30) REVERT: dA 1006 GLU cc_start: 0.8208 (tp30) cc_final: 0.7717 (tm-30) REVERT: fA 2006 GLU cc_start: 0.8282 (tp30) cc_final: 0.7820 (tm-30) REVERT: fA 2010 ARG cc_start: 0.8751 (mtt180) cc_final: 0.8485 (mtm-85) REVERT: fA 2017 GLU cc_start: 0.9075 (tp30) cc_final: 0.8712 (tp30) REVERT: O 6 GLU cc_start: 0.8457 (tp30) cc_final: 0.8027 (tm-30) REVERT: O 17 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8710 (tp30) REVERT: hA 117 GLU cc_start: 0.9173 (tp30) cc_final: 0.8818 (tp30) REVERT: hA 120 LYS cc_start: 0.9687 (tttt) cc_final: 0.9316 (tppt) REVERT: iA 1006 GLU cc_start: 0.8355 (tp30) cc_final: 0.7849 (tm-30) REVERT: iA 1024 GLU cc_start: 0.8949 (tm-30) cc_final: 0.8656 (tp30) REVERT: kA 2006 GLU cc_start: 0.8361 (tp30) cc_final: 0.7841 (tm-30) REVERT: kA 2010 ARG cc_start: 0.8832 (mtt180) cc_final: 0.8536 (mtm-85) REVERT: kA 2017 GLU cc_start: 0.9115 (tp30) cc_final: 0.8584 (tp30) REVERT: lA 2106 GLU cc_start: 0.8358 (tm-30) cc_final: 0.8107 (tm-30) REVERT: P 17 GLU cc_start: 0.9086 (mm-30) cc_final: 0.8825 (tp30) REVERT: P 24 GLU cc_start: 0.8912 (tm-30) cc_final: 0.8524 (tm-30) REVERT: mA 106 GLU cc_start: 0.8424 (tm-30) cc_final: 0.7854 (tm-30) REVERT: mA 110 ARG cc_start: 0.9074 (mtt180) cc_final: 0.8626 (mmm-85) REVERT: mA 120 LYS cc_start: 0.9661 (tttt) cc_final: 0.9020 (tppp) REVERT: nA 1006 GLU cc_start: 0.8039 (tp30) cc_final: 0.7560 (tm-30) REVERT: nA 1024 GLU cc_start: 0.8938 (tm-30) cc_final: 0.8531 (tm-30) REVERT: oA 1110 ARG cc_start: 0.9234 (mtt180) cc_final: 0.8861 (mtm-85) REVERT: oA 1120 LYS cc_start: 0.9637 (tttt) cc_final: 0.9304 (tptm) REVERT: pA 2006 GLU cc_start: 0.8237 (tp30) cc_final: 0.7883 (tm-30) REVERT: pA 2017 GLU cc_start: 0.9001 (tp30) cc_final: 0.8474 (tp30) REVERT: pA 2024 GLU cc_start: 0.9232 (tp30) cc_final: 0.8874 (tp30) REVERT: Q 10 ARG cc_start: 0.8686 (mtt180) cc_final: 0.8437 (tpp80) REVERT: Q 17 GLU cc_start: 0.9089 (mm-30) cc_final: 0.8805 (tp30) REVERT: Q 24 GLU cc_start: 0.9060 (tm-30) cc_final: 0.8807 (tm-30) REVERT: sA 1006 GLU cc_start: 0.8402 (tp30) cc_final: 0.7996 (tm-30) REVERT: sA 1024 GLU cc_start: 0.9019 (tm-30) cc_final: 0.8747 (tm-30) REVERT: uA 2006 GLU cc_start: 0.8304 (tp30) cc_final: 0.7955 (tm-30) REVERT: uA 2017 GLU cc_start: 0.9109 (tp30) cc_final: 0.8841 (tp30) REVERT: R 6 GLU cc_start: 0.8187 (tp30) cc_final: 0.7716 (tm-30) REVERT: R 17 GLU cc_start: 0.9091 (mm-30) cc_final: 0.8777 (tp30) REVERT: R 24 GLU cc_start: 0.8996 (tm-30) cc_final: 0.8717 (tm-30) REVERT: wA 120 LYS cc_start: 0.9642 (tttt) cc_final: 0.9185 (ttpt) REVERT: wA 125 ILE cc_start: 0.9337 (tp) cc_final: 0.9104 (tp) REVERT: xA 1006 GLU cc_start: 0.8184 (tp30) cc_final: 0.7877 (tm-30) REVERT: xA 1024 GLU cc_start: 0.9011 (tm-30) cc_final: 0.8719 (tm-30) REVERT: xA 1025 ILE cc_start: 0.8747 (mt) cc_final: 0.8516 (mt) REVERT: zA 2006 GLU cc_start: 0.8168 (tp30) cc_final: 0.7916 (tm-30) REVERT: zA 2017 GLU cc_start: 0.9075 (tp30) cc_final: 0.8748 (tp30) REVERT: S 6 GLU cc_start: 0.8415 (tp30) cc_final: 0.8057 (tm-30) REVERT: S 17 GLU cc_start: 0.9078 (mm-30) cc_final: 0.8810 (tp30) REVERT: 1A 120 LYS cc_start: 0.9684 (tttt) cc_final: 0.9146 (tppt) REVERT: 2A 1006 GLU cc_start: 0.8440 (tp30) cc_final: 0.7927 (tm-30) REVERT: 2A 1010 ARG cc_start: 0.8725 (mtt180) cc_final: 0.8420 (tpp80) REVERT: 2A 1024 GLU cc_start: 0.9049 (tm-30) cc_final: 0.8731 (tm-30) REVERT: 4A 2006 GLU cc_start: 0.8336 (tp30) cc_final: 0.7910 (tm-30) REVERT: 4A 2017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8660 (tp30) REVERT: 4A 2024 GLU cc_start: 0.9249 (tp30) cc_final: 0.8966 (tp30) REVERT: T 6 GLU cc_start: 0.8068 (tp30) cc_final: 0.7715 (tm-30) REVERT: T 17 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8731 (mm-30) REVERT: 6A 120 LYS cc_start: 0.9610 (tttt) cc_final: 0.9165 (ttpt) REVERT: 7A 1006 GLU cc_start: 0.8194 (tp30) cc_final: 0.7842 (tm-30) REVERT: 8A 1120 LYS cc_start: 0.9691 (tttt) cc_final: 0.9430 (tppt) REVERT: 9A 2006 GLU cc_start: 0.8138 (tp30) cc_final: 0.7678 (tm-30) REVERT: 9A 2024 GLU cc_start: 0.9171 (tp30) cc_final: 0.8909 (tp30) REVERT: U 6 GLU cc_start: 0.8440 (tp30) cc_final: 0.8133 (tm-30) REVERT: CB 1006 GLU cc_start: 0.8500 (tp30) cc_final: 0.8280 (tm-30) REVERT: CB 1019 LEU cc_start: 0.9556 (mt) cc_final: 0.9337 (mm) REVERT: DB 1106 GLU cc_start: 0.8522 (tm-30) cc_final: 0.8290 (tm-30) REVERT: EB 2017 GLU cc_start: 0.9074 (tp30) cc_final: 0.8717 (tp30) REVERT: FB 2117 GLU cc_start: 0.9215 (tp30) cc_final: 0.8817 (tp30) REVERT: V 6 GLU cc_start: 0.7970 (tp30) cc_final: 0.7608 (tm-30) REVERT: V 17 GLU cc_start: 0.9062 (mm-30) cc_final: 0.8808 (tp30) REVERT: V 24 GLU cc_start: 0.8865 (tm-30) cc_final: 0.8590 (tm-30) REVERT: GB 120 LYS cc_start: 0.9623 (tttt) cc_final: 0.9224 (ttpt) REVERT: GB 125 ILE cc_start: 0.9294 (tp) cc_final: 0.9087 (tp) REVERT: HB 1006 GLU cc_start: 0.7979 (tp30) cc_final: 0.7518 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8767 (mtt180) cc_final: 0.8449 (tpp80) REVERT: HB 1024 GLU cc_start: 0.8986 (tm-30) cc_final: 0.8743 (tm-30) REVERT: JB 2006 GLU cc_start: 0.7995 (tp30) cc_final: 0.7589 (tm-30) REVERT: JB 2024 GLU cc_start: 0.9173 (tp30) cc_final: 0.8914 (tp30) REVERT: W 10 ARG cc_start: 0.8733 (mtt180) cc_final: 0.8468 (tpp80) REVERT: LB 117 GLU cc_start: 0.9134 (tp30) cc_final: 0.8765 (tp30) REVERT: LB 120 LYS cc_start: 0.9570 (tttt) cc_final: 0.9031 (tptm) REVERT: MB 1006 GLU cc_start: 0.8338 (tp30) cc_final: 0.8092 (tm-30) REVERT: MB 1010 ARG cc_start: 0.8810 (mtt180) cc_final: 0.8605 (mtt90) REVERT: OB 2006 GLU cc_start: 0.8443 (tp30) cc_final: 0.8067 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9155 (tp30) cc_final: 0.8751 (tp30) REVERT: OB 2024 GLU cc_start: 0.9207 (tp30) cc_final: 0.8986 (tp30) REVERT: PB 2120 LYS cc_start: 0.9651 (tttt) cc_final: 0.9424 (tppt) REVERT: X 6 GLU cc_start: 0.8259 (tp30) cc_final: 0.7691 (tm-30) REVERT: X 17 GLU cc_start: 0.9024 (mm-30) cc_final: 0.8634 (mm-30) REVERT: RB 1024 GLU cc_start: 0.8822 (tm-30) cc_final: 0.8568 (tm-30) REVERT: TB 2006 GLU cc_start: 0.8303 (tp30) cc_final: 0.7465 (tm-30) REVERT: TB 2010 ARG cc_start: 0.8771 (mtt180) cc_final: 0.8543 (mtm-85) REVERT: TB 2015 TYR cc_start: 0.9530 (t80) cc_final: 0.9241 (t80) REVERT: Y 10 ARG cc_start: 0.8844 (mtt180) cc_final: 0.8595 (tmt170) REVERT: VB 117 GLU cc_start: 0.9031 (tp30) cc_final: 0.8718 (tp30) REVERT: VB 120 LYS cc_start: 0.9692 (tttt) cc_final: 0.8898 (mmtt) REVERT: VB 125 ILE cc_start: 0.9422 (tp) cc_final: 0.9215 (tp) REVERT: WB 1010 ARG cc_start: 0.8889 (mtt180) cc_final: 0.8591 (tmt170) REVERT: XB 1117 GLU cc_start: 0.9035 (tp30) cc_final: 0.8732 (tp30) REVERT: ZB 2120 LYS cc_start: 0.9700 (tttt) cc_final: 0.9477 (mptt) outliers start: 0 outliers final: 0 residues processed: 1699 average time/residue: 0.6372 time to fit residues: 1581.8112 Evaluate side-chains 1062 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1062 time to evaluate : 3.651 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 253 optimal weight: 3.9990 chunk 227 optimal weight: 6.9990 chunk 126 optimal weight: 5.9990 chunk 77 optimal weight: 4.9990 chunk 153 optimal weight: 6.9990 chunk 121 optimal weight: 3.9990 chunk 235 optimal weight: 6.9990 chunk 90 optimal weight: 8.9990 chunk 142 optimal weight: 0.8980 chunk 175 optimal weight: 2.9990 chunk 272 optimal weight: 9.9990 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d2101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** j 101 GLN l1101 GLN n2101 GLN ** o 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** x2101 GLN 01101 GLN 8 101 GLN AA1101 GLN CA2101 GLN HA2101 GLN ** IA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA1101 GLN ** MA2101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** PA1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** RA2101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 101 GLN UA1101 GLN WA2101 GLN ZA1101 GLN bA2101 GLN gA2101 GLN ** mA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** oA1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** rA 101 GLN ** 8A1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** FB2101 GLN IB1101 GLN LB 101 GLN NB1101 GLN PB2101 GLN ** QB 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SB1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** VB 101 GLN Total number of N/Q/H flips: 23 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8577 moved from start: 0.3217 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 34500 Z= 0.225 Angle : 0.534 5.636 46350 Z= 0.283 Chirality : 0.034 0.130 5550 Planarity : 0.002 0.021 6000 Dihedral : 3.349 14.794 4800 Min Nonbonded Distance : 2.248 Molprobity Statistics. All-atom Clashscore : 11.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 4.60 % Allowed : 23.84 % Favored : 71.56 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 6.26 (0.10), residues: 4050 helix: 4.01 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS 3 122 TYR 0.025 0.001 TYR a1015 ARG 0.005 0.000 ARG Y 13 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1573 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 145 poor density : 1428 time to evaluate : 4.426 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: A 6 GLU cc_start: 0.8087 (tp30) cc_final: 0.7597 (tp30) REVERT: A 24 GLU cc_start: 0.8956 (tm-30) cc_final: 0.8500 (tm-30) REVERT: Z 117 GLU cc_start: 0.9060 (tp30) cc_final: 0.8738 (tp30) REVERT: Z 119 LEU cc_start: 0.9565 (mt) cc_final: 0.9355 (mt) REVERT: Z 120 LYS cc_start: 0.9562 (tttt) cc_final: 0.9324 (ttpt) REVERT: a 1006 GLU cc_start: 0.8158 (tp30) cc_final: 0.7591 (tm-30) REVERT: a 1010 ARG cc_start: 0.8983 (mtt180) cc_final: 0.8572 (mtm-85) REVERT: b 1106 GLU cc_start: 0.8278 (tm-30) cc_final: 0.7878 (tm-30) REVERT: b 1108 ASP cc_start: 0.9278 (m-30) cc_final: 0.9063 (m-30) REVERT: b 1110 ARG cc_start: 0.9257 (mtt180) cc_final: 0.8893 (mmm-85) REVERT: c 2006 GLU cc_start: 0.7957 (tp30) cc_final: 0.7690 (tm-30) REVERT: c 2010 ARG cc_start: 0.8742 (mtt180) cc_final: 0.8052 (mmm-85) REVERT: c 2017 GLU cc_start: 0.9033 (tp30) cc_final: 0.8518 (tp30) REVERT: B 17 GLU cc_start: 0.9049 (mm-30) cc_final: 0.8806 (tp30) REVERT: B 24 GLU cc_start: 0.8979 (tm-30) cc_final: 0.8655 (tm-30) REVERT: e 120 LYS cc_start: 0.9601 (tttt) cc_final: 0.9363 (tptm) REVERT: f 1017 GLU cc_start: 0.9051 (tp30) cc_final: 0.8783 (tp30) REVERT: f 1024 GLU cc_start: 0.8944 (tm-30) cc_final: 0.8660 (tm-30) REVERT: h 2006 GLU cc_start: 0.8051 (tp30) cc_final: 0.7787 (tm-30) REVERT: h 2017 GLU cc_start: 0.9058 (tp30) cc_final: 0.8402 (tp30) REVERT: i 2117 GLU cc_start: 0.8671 (mm-30) cc_final: 0.8438 (mm-30) REVERT: C 15 TYR cc_start: 0.9496 (t80) cc_final: 0.9227 (t80) REVERT: C 17 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8684 (tp30) REVERT: j 117 GLU cc_start: 0.8798 (mm-30) cc_final: 0.8531 (mm-30) REVERT: j 120 LYS cc_start: 0.9649 (tttt) cc_final: 0.9370 (tptm) REVERT: k 1006 GLU cc_start: 0.7810 (tm-30) cc_final: 0.7552 (tm-30) REVERT: k 1015 TYR cc_start: 0.9532 (t80) cc_final: 0.9226 (t80) REVERT: k 1017 GLU cc_start: 0.9009 (tp30) cc_final: 0.8681 (tp30) REVERT: k 1024 GLU cc_start: 0.8930 (tm-30) cc_final: 0.8561 (tm-30) REVERT: m 2006 GLU cc_start: 0.8051 (tp30) cc_final: 0.7638 (mm-30) REVERT: m 2010 ARG cc_start: 0.8500 (OUTLIER) cc_final: 0.8149 (mtt-85) REVERT: m 2017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8482 (tp30) REVERT: D 6 GLU cc_start: 0.8214 (tp30) cc_final: 0.7972 (mm-30) REVERT: D 17 GLU cc_start: 0.9012 (mm-30) cc_final: 0.8811 (tp30) REVERT: o 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9232 (mt) REVERT: p 1010 ARG cc_start: 0.8802 (mmm-85) cc_final: 0.8517 (mtm-85) REVERT: p 1017 GLU cc_start: 0.9074 (tp30) cc_final: 0.8748 (tp30) REVERT: p 1019 LEU cc_start: 0.9442 (OUTLIER) cc_final: 0.9121 (mm) REVERT: q 1117 GLU cc_start: 0.8926 (mm-30) cc_final: 0.8647 (mm-30) REVERT: r 2017 GLU cc_start: 0.9107 (tp30) cc_final: 0.8624 (tp30) REVERT: s 2106 GLU cc_start: 0.8282 (tm-30) cc_final: 0.7461 (tm-30) REVERT: s 2110 ARG cc_start: 0.9413 (mtt180) cc_final: 0.9108 (mmm-85) REVERT: E 6 GLU cc_start: 0.8133 (tp30) cc_final: 0.7816 (tm-30) REVERT: t 117 GLU cc_start: 0.9167 (tp30) cc_final: 0.8794 (tp30) REVERT: t 120 LYS cc_start: 0.9520 (tttt) cc_final: 0.9146 (tptm) REVERT: u 1006 GLU cc_start: 0.8029 (tp30) cc_final: 0.7800 (tp30) REVERT: u 1015 TYR cc_start: 0.9518 (t80) cc_final: 0.9189 (t80) REVERT: u 1017 GLU cc_start: 0.9123 (tp30) cc_final: 0.8797 (tp30) REVERT: v 1117 GLU cc_start: 0.8798 (mm-30) cc_final: 0.8519 (mm-30) REVERT: w 2017 GLU cc_start: 0.9046 (tp30) cc_final: 0.8524 (tp30) REVERT: F 17 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8735 (tp30) REVERT: y 117 GLU cc_start: 0.8862 (mm-30) cc_final: 0.8508 (mm-30) REVERT: z 1006 GLU cc_start: 0.7845 (tp30) cc_final: 0.7593 (tm-30) REVERT: z 1024 GLU cc_start: 0.8922 (tm-30) cc_final: 0.8506 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9153 (tp30) cc_final: 0.8836 (tp30) REVERT: 0 1120 LYS cc_start: 0.9656 (tttt) cc_final: 0.9448 (tptm) REVERT: 2 2106 GLU cc_start: 0.8282 (tm-30) cc_final: 0.7867 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9092 (mtt180) cc_final: 0.8821 (mmm-85) REVERT: G 6 GLU cc_start: 0.8250 (tp30) cc_final: 0.7777 (mm-30) REVERT: G 17 GLU cc_start: 0.8923 (mm-30) cc_final: 0.8719 (tp30) REVERT: 3 117 GLU cc_start: 0.8693 (mm-30) cc_final: 0.8458 (mp0) REVERT: 3 120 LYS cc_start: 0.9456 (tttt) cc_final: 0.8704 (tptm) REVERT: 3 124 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8029 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8158 (tp30) cc_final: 0.7644 (tm-30) REVERT: 4 1017 GLU cc_start: 0.9127 (tp30) cc_final: 0.8900 (tp30) REVERT: 4 1024 GLU cc_start: 0.8986 (tm-30) cc_final: 0.8773 (tm-30) REVERT: 5 1117 GLU cc_start: 0.8722 (mm-30) cc_final: 0.8521 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8574 (tp30) REVERT: 7 2117 GLU cc_start: 0.8730 (mm-30) cc_final: 0.8526 (mm-30) REVERT: H 6 GLU cc_start: 0.7975 (tp30) cc_final: 0.7728 (tm-30) REVERT: H 17 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8723 (tp30) REVERT: 8 117 GLU cc_start: 0.9001 (tp30) cc_final: 0.8675 (tp30) REVERT: 8 120 LYS cc_start: 0.9481 (tttt) cc_final: 0.9200 (ttpt) REVERT: 9 1006 GLU cc_start: 0.7873 (tp30) cc_final: 0.7651 (tm-30) REVERT: BA 2006 GLU cc_start: 0.8253 (tp30) cc_final: 0.8029 (tm-30) REVERT: BA 2017 GLU cc_start: 0.9117 (tp30) cc_final: 0.8629 (tp30) REVERT: CA 2117 GLU cc_start: 0.8793 (mm-30) cc_final: 0.8576 (mm-30) REVERT: I 6 GLU cc_start: 0.7997 (tm-30) cc_final: 0.7691 (tm-30) REVERT: I 17 GLU cc_start: 0.9053 (mm-30) cc_final: 0.8783 (tp30) REVERT: I 24 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8716 (tm-30) REVERT: DA 117 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8573 (mm-30) REVERT: DA 120 LYS cc_start: 0.9645 (tttt) cc_final: 0.9415 (tppt) REVERT: EA 1017 GLU cc_start: 0.9012 (tp30) cc_final: 0.8665 (tp30) REVERT: FA 1117 GLU cc_start: 0.8812 (mm-30) cc_final: 0.8573 (mm-30) REVERT: FA 1120 LYS cc_start: 0.9629 (tttt) cc_final: 0.9390 (tptm) REVERT: GA 2006 GLU cc_start: 0.8275 (tp30) cc_final: 0.7871 (tp30) REVERT: GA 2017 GLU cc_start: 0.9133 (tp30) cc_final: 0.8710 (tp30) REVERT: HA 2106 GLU cc_start: 0.8207 (tm-30) cc_final: 0.7951 (tm-30) REVERT: J 6 GLU cc_start: 0.8268 (tp30) cc_final: 0.7841 (tp30) REVERT: J 17 GLU cc_start: 0.8938 (mm-30) cc_final: 0.8685 (tp30) REVERT: J 20 LYS cc_start: 0.9526 (ttmm) cc_final: 0.9324 (ttmm) REVERT: IA 117 GLU cc_start: 0.8932 (mm-30) cc_final: 0.8716 (mm-30) REVERT: IA 120 LYS cc_start: 0.9605 (tttt) cc_final: 0.9343 (tppp) REVERT: JA 1006 GLU cc_start: 0.8118 (tp30) cc_final: 0.7848 (tm-30) REVERT: LA 2006 GLU cc_start: 0.7943 (tp30) cc_final: 0.7693 (tm-30) REVERT: LA 2010 ARG cc_start: 0.8638 (mtt180) cc_final: 0.8354 (mtm-85) REVERT: LA 2017 GLU cc_start: 0.9155 (tp30) cc_final: 0.8646 (tp30) REVERT: LA 2024 GLU cc_start: 0.9278 (tp30) cc_final: 0.9021 (tp30) REVERT: MA 2117 GLU cc_start: 0.8661 (mm-30) cc_final: 0.8391 (mm-30) REVERT: K 17 GLU cc_start: 0.9128 (tp30) cc_final: 0.8715 (tp30) REVERT: NA 120 LYS cc_start: 0.9632 (tttt) cc_final: 0.9378 (tptm) REVERT: OA 1006 GLU cc_start: 0.8256 (tp30) cc_final: 0.7701 (tp30) REVERT: OA 1017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8735 (tp30) REVERT: PA 1106 GLU cc_start: 0.8478 (tm-30) cc_final: 0.7587 (tm-30) REVERT: PA 1110 ARG cc_start: 0.9352 (mtt180) cc_final: 0.9009 (mmm-85) REVERT: QA 2010 ARG cc_start: 0.9079 (mmm-85) cc_final: 0.8753 (mmm-85) REVERT: QA 2017 GLU cc_start: 0.9128 (tp30) cc_final: 0.8676 (tp30) REVERT: L 5 LEU cc_start: 0.9045 (mt) cc_final: 0.8750 (mp) REVERT: L 17 GLU cc_start: 0.8922 (mm-30) cc_final: 0.8655 (tp30) REVERT: SA 117 GLU cc_start: 0.8813 (mm-30) cc_final: 0.8439 (mm-30) REVERT: TA 1010 ARG cc_start: 0.8624 (mmm-85) cc_final: 0.8028 (mtm-85) REVERT: UA 1106 GLU cc_start: 0.8489 (tm-30) cc_final: 0.8245 (tm-30) REVERT: UA 1120 LYS cc_start: 0.9618 (tttt) cc_final: 0.9414 (tptm) REVERT: VA 2017 GLU cc_start: 0.9068 (tp30) cc_final: 0.8457 (tp30) REVERT: WA 2120 LYS cc_start: 0.9614 (tttt) cc_final: 0.9392 (tppt) REVERT: M 17 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8820 (tp30) REVERT: XA 117 GLU cc_start: 0.8814 (mm-30) cc_final: 0.8510 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9193 (tp30) cc_final: 0.8829 (tp30) REVERT: ZA 1106 GLU cc_start: 0.8367 (tm-30) cc_final: 0.8091 (tm-30) REVERT: ZA 1117 GLU cc_start: 0.8838 (mm-30) cc_final: 0.8557 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9088 (tp30) cc_final: 0.8479 (tp30) REVERT: N 6 GLU cc_start: 0.8288 (tp30) cc_final: 0.7985 (tm-30) REVERT: N 17 GLU cc_start: 0.9056 (tp30) cc_final: 0.8709 (tp30) REVERT: dA 1006 GLU cc_start: 0.8182 (tp30) cc_final: 0.7822 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8561 (mmm-85) cc_final: 0.8284 (mtm-85) REVERT: dA 1024 GLU cc_start: 0.9075 (tm-30) cc_final: 0.8671 (tm-30) REVERT: fA 2006 GLU cc_start: 0.8056 (tp30) cc_final: 0.7806 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8686 (tp30) REVERT: gA 2117 GLU cc_start: 0.8583 (mm-30) cc_final: 0.8334 (mm-30) REVERT: O 6 GLU cc_start: 0.8317 (tp30) cc_final: 0.8084 (tm-30) REVERT: O 17 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8744 (tp30) REVERT: hA 117 GLU cc_start: 0.9153 (tp30) cc_final: 0.8737 (tp30) REVERT: hA 120 LYS cc_start: 0.9633 (tttt) cc_final: 0.9367 (tppt) REVERT: iA 1024 GLU cc_start: 0.8861 (tm-30) cc_final: 0.8621 (tp30) REVERT: jA 1117 GLU cc_start: 0.8750 (mm-30) cc_final: 0.8522 (mm-30) REVERT: kA 2006 GLU cc_start: 0.7998 (tp30) cc_final: 0.7729 (tm-30) REVERT: kA 2010 ARG cc_start: 0.8814 (mtt180) cc_final: 0.8066 (mmm-85) REVERT: kA 2017 GLU cc_start: 0.9108 (tp30) cc_final: 0.8513 (tp30) REVERT: lA 2106 GLU cc_start: 0.8590 (tm-30) cc_final: 0.8361 (tm-30) REVERT: P 6 GLU cc_start: 0.7716 (tm-30) cc_final: 0.7442 (tm-30) REVERT: P 17 GLU cc_start: 0.9016 (mm-30) cc_final: 0.8757 (tp30) REVERT: oA 1120 LYS cc_start: 0.9614 (tttt) cc_final: 0.9385 (tppt) REVERT: pA 2006 GLU cc_start: 0.8200 (tp30) cc_final: 0.7952 (tm-30) REVERT: pA 2017 GLU cc_start: 0.8982 (tp30) cc_final: 0.8427 (tp30) REVERT: qA 2117 GLU cc_start: 0.8685 (mm-30) cc_final: 0.8401 (mm-30) REVERT: Q 6 GLU cc_start: 0.8083 (tm-30) cc_final: 0.7190 (tm-30) REVERT: Q 17 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8580 (tp30) REVERT: sA 1006 GLU cc_start: 0.8194 (tp30) cc_final: 0.7746 (tp30) REVERT: uA 2006 GLU cc_start: 0.8204 (tp30) cc_final: 0.7824 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9186 (tp30) cc_final: 0.8812 (tp30) REVERT: vA 2117 GLU cc_start: 0.8575 (mm-30) cc_final: 0.8299 (mm-30) REVERT: wA 117 GLU cc_start: 0.8737 (mm-30) cc_final: 0.8462 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8171 (tp30) cc_final: 0.7784 (tm-30) REVERT: xA 1017 GLU cc_start: 0.9030 (tp30) cc_final: 0.8790 (tp30) REVERT: xA 1024 GLU cc_start: 0.9021 (tm-30) cc_final: 0.8653 (tm-30) REVERT: zA 2017 GLU cc_start: 0.9011 (tp30) cc_final: 0.8624 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8833 (mm-30) cc_final: 0.8631 (mm-30) REVERT: S 6 GLU cc_start: 0.8275 (tp30) cc_final: 0.7906 (tm-30) REVERT: 1A 117 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8418 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8297 (tp30) cc_final: 0.7486 (tm-30) REVERT: 2A 1010 ARG cc_start: 0.8706 (mtt180) cc_final: 0.7955 (mpp80) REVERT: 3A 1117 GLU cc_start: 0.8656 (mm-30) cc_final: 0.8316 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8226 (tp30) cc_final: 0.7890 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8581 (tp30) REVERT: 5A 2120 LYS cc_start: 0.9655 (tppp) cc_final: 0.9412 (tppt) REVERT: 7A 1024 GLU cc_start: 0.9036 (tm-30) cc_final: 0.8743 (tm-30) REVERT: 8A 1108 ASP cc_start: 0.9344 (m-30) cc_final: 0.9090 (m-30) REVERT: 8A 1117 GLU cc_start: 0.8886 (mm-30) cc_final: 0.8668 (mm-30) REVERT: 8A 1120 LYS cc_start: 0.9652 (tttt) cc_final: 0.9438 (tppt) REVERT: AB 2117 GLU cc_start: 0.8786 (mm-30) cc_final: 0.8561 (mm-30) REVERT: U 6 GLU cc_start: 0.8436 (tp30) cc_final: 0.8158 (mm-30) REVERT: U 24 GLU cc_start: 0.9082 (tm-30) cc_final: 0.8721 (tm-30) REVERT: CB 1006 GLU cc_start: 0.8393 (tp30) cc_final: 0.8061 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9038 (tp30) cc_final: 0.8830 (tp30) REVERT: CB 1024 GLU cc_start: 0.9038 (tm-30) cc_final: 0.8662 (tm-30) REVERT: DB 1106 GLU cc_start: 0.8560 (tm-30) cc_final: 0.8328 (tm-30) REVERT: EB 2013 ARG cc_start: 0.8895 (ttm110) cc_final: 0.8662 (ttp-110) REVERT: EB 2017 GLU cc_start: 0.9039 (tp30) cc_final: 0.8622 (tp30) REVERT: FB 2117 GLU cc_start: 0.9145 (tp30) cc_final: 0.8760 (tp30) REVERT: V 17 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8606 (tp30) REVERT: HB 1006 GLU cc_start: 0.7688 (tp30) cc_final: 0.7356 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8666 (mtt180) cc_final: 0.8417 (tpp80) REVERT: JB 2024 GLU cc_start: 0.9150 (tp30) cc_final: 0.8949 (tp30) REVERT: KB 2127 LYS cc_start: 0.8914 (ttpp) cc_final: 0.8633 (pttm) REVERT: W 17 GLU cc_start: 0.9181 (tp30) cc_final: 0.8929 (tp30) REVERT: W 24 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8816 (tm-30) REVERT: LB 120 LYS cc_start: 0.9417 (tttt) cc_final: 0.8872 (tptm) REVERT: MB 1010 ARG cc_start: 0.8931 (mtt180) cc_final: 0.8640 (mtt90) REVERT: OB 2006 GLU cc_start: 0.8179 (tp30) cc_final: 0.7903 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9166 (tp30) cc_final: 0.8713 (tp30) REVERT: X 6 GLU cc_start: 0.8305 (tp30) cc_final: 0.7882 (tm-30) REVERT: X 24 GLU cc_start: 0.8956 (tm-30) cc_final: 0.8527 (tm-30) REVERT: RB 1017 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8596 (tp30) REVERT: TB 2006 GLU cc_start: 0.8202 (tp30) cc_final: 0.7422 (tm-30) REVERT: TB 2010 ARG cc_start: 0.8693 (mtt180) cc_final: 0.8423 (mtm-85) REVERT: Y 17 GLU cc_start: 0.9117 (tp30) cc_final: 0.8916 (tp30) REVERT: VB 117 GLU cc_start: 0.9028 (tp30) cc_final: 0.8768 (tp30) REVERT: VB 120 LYS cc_start: 0.9513 (tttt) cc_final: 0.8978 (mmtt) REVERT: VB 124 GLU cc_start: 0.8521 (mm-30) cc_final: 0.8310 (mm-30) REVERT: YB 2015 TYR cc_start: 0.9481 (t80) cc_final: 0.9224 (t80) REVERT: ZB 2120 LYS cc_start: 0.9665 (tttt) cc_final: 0.9371 (mptt) outliers start: 145 outliers final: 95 residues processed: 1476 average time/residue: 0.5455 time to fit residues: 1240.3574 Evaluate side-chains 1288 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 97 poor density : 1191 time to evaluate : 4.401 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain b residue 1118 ILE Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain m residue 2010 ARG Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain p residue 1019 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain v residue 1124 GLU Chi-restraints excluded: chain w residue 2025 ILE Chi-restraints excluded: chain x residue 2124 GLU Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1101 GLN Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain 8 residue 112 LEU Chi-restraints excluded: chain BA residue 2005 LEU Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain I residue 25 ILE Chi-restraints excluded: chain EA residue 1025 ILE Chi-restraints excluded: chain EA residue 1026 LEU Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain IA residue 112 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain LA residue 2025 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain OA residue 1026 LEU Chi-restraints excluded: chain QA residue 2025 ILE Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain TA residue 1026 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain cA residue 118 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain gA residue 2101 GLN Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain nA residue 1025 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain Q residue 5 LEU Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain xA residue 1026 LEU Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 25 ILE Chi-restraints excluded: chain 1A residue 118 ILE Chi-restraints excluded: chain 2A residue 1026 LEU Chi-restraints excluded: chain 3A residue 1118 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 5A residue 2112 LEU Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 9A residue 2025 ILE Chi-restraints excluded: chain AB residue 2124 GLU Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 112 LEU Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain V residue 26 LEU Chi-restraints excluded: chain HB residue 1026 LEU Chi-restraints excluded: chain IB residue 1118 ILE Chi-restraints excluded: chain JB residue 2026 LEU Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain X residue 25 ILE Chi-restraints excluded: chain QB residue 124 GLU Chi-restraints excluded: chain RB residue 1025 ILE Chi-restraints excluded: chain TB residue 2025 ILE Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2025 ILE Chi-restraints excluded: chain ZB residue 2124 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 151 optimal weight: 8.9990 chunk 84 optimal weight: 9.9990 chunk 226 optimal weight: 4.9990 chunk 185 optimal weight: 0.9990 chunk 75 optimal weight: 5.9990 chunk 272 optimal weight: 10.0000 chunk 294 optimal weight: 10.0000 chunk 243 optimal weight: 10.0000 chunk 270 optimal weight: 2.9990 chunk 93 optimal weight: 10.0000 chunk 218 optimal weight: 10.0000 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n2101 GLN 01101 GLN ** IA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** MA2101 GLN NA 101 GLN gA2101 GLN lA2101 GLN ** oA1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 8A1101 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8612 moved from start: 0.3888 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 34500 Z= 0.286 Angle : 0.585 6.025 46350 Z= 0.310 Chirality : 0.035 0.201 5550 Planarity : 0.002 0.021 6000 Dihedral : 3.217 16.511 4800 Min Nonbonded Distance : 2.226 Molprobity Statistics. All-atom Clashscore : 12.75 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 7.14 % Allowed : 30.16 % Favored : 62.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 6.73 (0.10), residues: 4050 helix: 4.30 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISCA2122 TYR 0.028 0.002 TYR U 15 ARG 0.005 0.000 ARG K 13 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1480 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 225 poor density : 1255 time to evaluate : 4.341 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: A 6 GLU cc_start: 0.8084 (tp30) cc_final: 0.7474 (tp30) REVERT: A 17 GLU cc_start: 0.9039 (tp30) cc_final: 0.8825 (tp30) REVERT: A 20 LYS cc_start: 0.9528 (ttmm) cc_final: 0.9223 (ttmm) REVERT: Z 117 GLU cc_start: 0.9010 (tp30) cc_final: 0.8717 (tp30) REVERT: a 1006 GLU cc_start: 0.8140 (tp30) cc_final: 0.7814 (tm-30) REVERT: a 1010 ARG cc_start: 0.9078 (mtt180) cc_final: 0.8750 (tpp80) REVERT: b 1106 GLU cc_start: 0.8316 (tm-30) cc_final: 0.7945 (tm-30) REVERT: b 1110 ARG cc_start: 0.9270 (mtt180) cc_final: 0.8795 (mmm-85) REVERT: b 1117 GLU cc_start: 0.8592 (mm-30) cc_final: 0.8306 (mm-30) REVERT: c 2006 GLU cc_start: 0.7952 (tp30) cc_final: 0.7748 (tm-30) REVERT: c 2010 ARG cc_start: 0.8775 (mtt180) cc_final: 0.8055 (mmm-85) REVERT: c 2017 GLU cc_start: 0.9028 (tp30) cc_final: 0.8466 (tp30) REVERT: B 17 GLU cc_start: 0.9066 (mm-30) cc_final: 0.8862 (tp30) REVERT: e 117 GLU cc_start: 0.8904 (mm-30) cc_final: 0.8673 (mm-30) REVERT: e 120 LYS cc_start: 0.9599 (tttt) cc_final: 0.9369 (tptm) REVERT: f 1015 TYR cc_start: 0.9394 (t80) cc_final: 0.9054 (t80) REVERT: f 1017 GLU cc_start: 0.9044 (tp30) cc_final: 0.8744 (tp30) REVERT: h 2006 GLU cc_start: 0.8037 (tp30) cc_final: 0.7717 (tm-30) REVERT: h 2017 GLU cc_start: 0.9055 (tp30) cc_final: 0.8381 (tp30) REVERT: i 2117 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8572 (mm-30) REVERT: C 15 TYR cc_start: 0.9556 (t80) cc_final: 0.9298 (t80) REVERT: C 17 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8671 (tp30) REVERT: j 117 GLU cc_start: 0.8903 (mm-30) cc_final: 0.8550 (mm-30) REVERT: k 1006 GLU cc_start: 0.7751 (tm-30) cc_final: 0.7516 (tm-30) REVERT: k 1017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8723 (tp30) REVERT: m 2006 GLU cc_start: 0.8016 (tp30) cc_final: 0.7660 (mm-30) REVERT: m 2017 GLU cc_start: 0.9055 (tp30) cc_final: 0.8485 (tp30) REVERT: n 2117 GLU cc_start: 0.8813 (mm-30) cc_final: 0.8554 (mm-30) REVERT: D 6 GLU cc_start: 0.8181 (tp30) cc_final: 0.7883 (tp30) REVERT: D 17 GLU cc_start: 0.9047 (mm-30) cc_final: 0.8790 (tp30) REVERT: o 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9282 (mt) REVERT: p 1017 GLU cc_start: 0.9109 (tp30) cc_final: 0.8742 (tp30) REVERT: q 1117 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8689 (mm-30) REVERT: r 2006 GLU cc_start: 0.8068 (tm-30) cc_final: 0.7822 (tm-30) REVERT: r 2017 GLU cc_start: 0.9121 (tp30) cc_final: 0.8608 (tp30) REVERT: s 2117 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8608 (mm-30) REVERT: E 6 GLU cc_start: 0.8174 (tp30) cc_final: 0.7849 (tm-30) REVERT: t 117 GLU cc_start: 0.9121 (tp30) cc_final: 0.8798 (tp30) REVERT: t 120 LYS cc_start: 0.9481 (tttt) cc_final: 0.9149 (tptm) REVERT: t 124 GLU cc_start: 0.8757 (mm-30) cc_final: 0.8421 (mt-10) REVERT: u 1006 GLU cc_start: 0.8099 (tp30) cc_final: 0.7847 (tp30) REVERT: u 1017 GLU cc_start: 0.9168 (tp30) cc_final: 0.8873 (tp30) REVERT: v 1117 GLU cc_start: 0.8922 (mm-30) cc_final: 0.8530 (mm-30) REVERT: w 2017 GLU cc_start: 0.9052 (tp30) cc_final: 0.8535 (tp30) REVERT: x 2120 LYS cc_start: 0.9503 (tppt) cc_final: 0.9288 (tppt) REVERT: F 17 GLU cc_start: 0.9060 (mm-30) cc_final: 0.8716 (tp30) REVERT: y 117 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8633 (mm-30) REVERT: z 1024 GLU cc_start: 0.9017 (tm-30) cc_final: 0.8550 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9115 (tp30) cc_final: 0.8853 (tp30) REVERT: 0 1120 LYS cc_start: 0.9643 (tttt) cc_final: 0.9430 (tptm) REVERT: 1 2012 LEU cc_start: 0.9717 (OUTLIER) cc_final: 0.9469 (mm) REVERT: 2 2106 GLU cc_start: 0.8277 (tm-30) cc_final: 0.7771 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9105 (mtt180) cc_final: 0.8673 (mtt180) REVERT: G 6 GLU cc_start: 0.8322 (tp30) cc_final: 0.7879 (mm-30) REVERT: G 17 GLU cc_start: 0.8956 (mm-30) cc_final: 0.8716 (tp30) REVERT: 3 117 GLU cc_start: 0.8814 (mm-30) cc_final: 0.8434 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8199 (tp30) cc_final: 0.7705 (tm-30) REVERT: 4 1017 GLU cc_start: 0.9167 (tp30) cc_final: 0.8911 (tp30) REVERT: 5 1117 GLU cc_start: 0.8879 (mm-30) cc_final: 0.8571 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9110 (tp30) cc_final: 0.8589 (tp30) REVERT: 7 2117 GLU cc_start: 0.8780 (mm-30) cc_final: 0.8522 (mm-30) REVERT: H 6 GLU cc_start: 0.8172 (tp30) cc_final: 0.7774 (tm-30) REVERT: H 17 GLU cc_start: 0.9029 (mm-30) cc_final: 0.8495 (tp30) REVERT: 8 120 LYS cc_start: 0.9440 (tttt) cc_final: 0.9156 (ttpt) REVERT: 8 124 GLU cc_start: 0.8888 (mm-30) cc_final: 0.8371 (mp0) REVERT: 9 1006 GLU cc_start: 0.7926 (tp30) cc_final: 0.7675 (tm-30) REVERT: BA 2006 GLU cc_start: 0.8229 (tp30) cc_final: 0.7926 (tm-30) REVERT: BA 2017 GLU cc_start: 0.9146 (tp30) cc_final: 0.8742 (tp30) REVERT: CA 2117 GLU cc_start: 0.8884 (mm-30) cc_final: 0.8670 (mm-30) REVERT: I 6 GLU cc_start: 0.7995 (tm-30) cc_final: 0.7622 (tm-30) REVERT: I 17 GLU cc_start: 0.9088 (mm-30) cc_final: 0.8804 (tp30) REVERT: DA 117 GLU cc_start: 0.9034 (mm-30) cc_final: 0.8726 (mm-30) REVERT: DA 120 LYS cc_start: 0.9649 (tttt) cc_final: 0.9413 (tppt) REVERT: EA 1006 GLU cc_start: 0.8483 (tp30) cc_final: 0.8204 (tp30) REVERT: EA 1017 GLU cc_start: 0.9077 (tp30) cc_final: 0.8752 (tp30) REVERT: FA 1117 GLU cc_start: 0.8978 (mm-30) cc_final: 0.8723 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8280 (tp30) cc_final: 0.7990 (tm-30) REVERT: GA 2017 GLU cc_start: 0.9127 (tp30) cc_final: 0.8921 (tp30) REVERT: J 6 GLU cc_start: 0.8140 (tp30) cc_final: 0.7560 (tp30) REVERT: J 12 LEU cc_start: 0.9678 (OUTLIER) cc_final: 0.9397 (mm) REVERT: J 17 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8723 (tp30) REVERT: J 20 LYS cc_start: 0.9512 (ttmm) cc_final: 0.9295 (ttmm) REVERT: IA 117 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8792 (mm-30) REVERT: IA 120 LYS cc_start: 0.9602 (tttt) cc_final: 0.9350 (tppp) REVERT: JA 1006 GLU cc_start: 0.8023 (tp30) cc_final: 0.7752 (tm-30) REVERT: KA 1106 GLU cc_start: 0.8407 (tm-30) cc_final: 0.8068 (tm-30) REVERT: LA 2006 GLU cc_start: 0.7946 (tp30) cc_final: 0.7743 (tm-30) REVERT: LA 2010 ARG cc_start: 0.8703 (mtt180) cc_final: 0.8443 (mtm-85) REVERT: LA 2017 GLU cc_start: 0.9161 (tp30) cc_final: 0.8611 (tp30) REVERT: LA 2024 GLU cc_start: 0.9224 (tp30) cc_final: 0.8951 (tp30) REVERT: MA 2117 GLU cc_start: 0.8846 (mm-30) cc_final: 0.8457 (mm-30) REVERT: K 17 GLU cc_start: 0.9138 (tp30) cc_final: 0.8707 (tp30) REVERT: NA 120 LYS cc_start: 0.9640 (tttt) cc_final: 0.9402 (tptm) REVERT: OA 1006 GLU cc_start: 0.8281 (tp30) cc_final: 0.7761 (tp30) REVERT: OA 1017 GLU cc_start: 0.9160 (tp30) cc_final: 0.8686 (tp30) REVERT: PA 1106 GLU cc_start: 0.8534 (tm-30) cc_final: 0.7646 (tm-30) REVERT: PA 1108 ASP cc_start: 0.9209 (m-30) cc_final: 0.8924 (m-30) REVERT: PA 1110 ARG cc_start: 0.9363 (mtt180) cc_final: 0.8981 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8691 (mm-30) cc_final: 0.8366 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9144 (tp30) cc_final: 0.8712 (tp30) REVERT: L 17 GLU cc_start: 0.8997 (mm-30) cc_final: 0.8741 (tp30) REVERT: TA 1006 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7562 (tm-30) REVERT: UA 1117 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8648 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9634 (tttt) cc_final: 0.9405 (tptm) REVERT: VA 2017 GLU cc_start: 0.9114 (tp30) cc_final: 0.8504 (tp30) REVERT: WA 2120 LYS cc_start: 0.9586 (tttt) cc_final: 0.8848 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9285 (mm-30) cc_final: 0.9004 (mm-30) REVERT: M 17 GLU cc_start: 0.9070 (mm-30) cc_final: 0.8712 (tp30) REVERT: XA 117 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8598 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9235 (tp30) cc_final: 0.8791 (tp30) REVERT: ZA 1117 GLU cc_start: 0.8939 (mm-30) cc_final: 0.8603 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9107 (tp30) cc_final: 0.8467 (tp30) REVERT: N 6 GLU cc_start: 0.8320 (tp30) cc_final: 0.8008 (tm-30) REVERT: N 17 GLU cc_start: 0.9077 (tp30) cc_final: 0.8739 (tp30) REVERT: cA 117 GLU cc_start: 0.8810 (mm-30) cc_final: 0.8500 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8068 (tp30) cc_final: 0.7840 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8982 (mmm-85) cc_final: 0.8590 (mmm-85) REVERT: dA 1024 GLU cc_start: 0.9169 (tm-30) cc_final: 0.8762 (tm-30) REVERT: fA 2006 GLU cc_start: 0.8077 (tp30) cc_final: 0.7822 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9082 (tp30) cc_final: 0.8662 (tp30) REVERT: gA 2117 GLU cc_start: 0.8746 (mm-30) cc_final: 0.8412 (mm-30) REVERT: O 17 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8706 (tp30) REVERT: hA 117 GLU cc_start: 0.9117 (tp30) cc_final: 0.8804 (tp30) REVERT: iA 1012 LEU cc_start: 0.9718 (OUTLIER) cc_final: 0.9446 (mm) REVERT: jA 1117 GLU cc_start: 0.8852 (mm-30) cc_final: 0.8530 (mm-30) REVERT: kA 2017 GLU cc_start: 0.9109 (tp30) cc_final: 0.8543 (tp30) REVERT: lA 2106 GLU cc_start: 0.8621 (tm-30) cc_final: 0.8403 (tm-30) REVERT: P 6 GLU cc_start: 0.7804 (tm-30) cc_final: 0.7542 (tm-30) REVERT: mA 117 GLU cc_start: 0.8645 (mp0) cc_final: 0.8298 (mm-30) REVERT: oA 1110 ARG cc_start: 0.9288 (mtt180) cc_final: 0.9005 (mtm-85) REVERT: oA 1120 LYS cc_start: 0.9614 (tttt) cc_final: 0.9389 (tppt) REVERT: pA 2006 GLU cc_start: 0.8241 (tp30) cc_final: 0.8023 (tm-30) REVERT: pA 2017 GLU cc_start: 0.9043 (tp30) cc_final: 0.8554 (tp30) REVERT: qA 2117 GLU cc_start: 0.8822 (mm-30) cc_final: 0.8443 (mm-30) REVERT: Q 17 GLU cc_start: 0.9065 (mm-30) cc_final: 0.8585 (tp30) REVERT: sA 1006 GLU cc_start: 0.8189 (tp30) cc_final: 0.7816 (tp30) REVERT: sA 1017 GLU cc_start: 0.9105 (tp30) cc_final: 0.8742 (tp30) REVERT: uA 2006 GLU cc_start: 0.8200 (tp30) cc_final: 0.7909 (tm-30) REVERT: vA 2117 GLU cc_start: 0.8729 (mm-30) cc_final: 0.8374 (mm-30) REVERT: R 6 GLU cc_start: 0.7905 (tm-30) cc_final: 0.7632 (tm-30) REVERT: R 10 ARG cc_start: 0.8878 (mmm-85) cc_final: 0.8663 (mmm-85) REVERT: R 17 GLU cc_start: 0.9097 (tp30) cc_final: 0.8712 (tp30) REVERT: wA 117 GLU cc_start: 0.8805 (mm-30) cc_final: 0.8501 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8232 (tp30) cc_final: 0.7878 (tm-30) REVERT: xA 1017 GLU cc_start: 0.9093 (tp30) cc_final: 0.8804 (tp30) REVERT: xA 1024 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8640 (tm-30) REVERT: yA 1117 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8683 (mp0) REVERT: zA 2006 GLU cc_start: 0.8373 (mm-30) cc_final: 0.7921 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9121 (tp30) cc_final: 0.8716 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8646 (mm-30) REVERT: S 6 GLU cc_start: 0.8249 (tp30) cc_final: 0.7883 (tm-30) REVERT: 1A 117 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8608 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8283 (tp30) cc_final: 0.7762 (tm-30) REVERT: 3A 1117 GLU cc_start: 0.8853 (mm-30) cc_final: 0.8444 (mm-30) REVERT: 3A 1120 LYS cc_start: 0.9617 (tppt) cc_final: 0.9270 (tppt) REVERT: 4A 2006 GLU cc_start: 0.8232 (tp30) cc_final: 0.7854 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9069 (tp30) cc_final: 0.8591 (tp30) REVERT: 7A 1024 GLU cc_start: 0.9101 (tm-30) cc_final: 0.8883 (tm-30) REVERT: 8A 1108 ASP cc_start: 0.9309 (m-30) cc_final: 0.9090 (m-30) REVERT: 8A 1117 GLU cc_start: 0.8984 (mm-30) cc_final: 0.8684 (mm-30) REVERT: 8A 1120 LYS cc_start: 0.9665 (tttt) cc_final: 0.9425 (tppt) REVERT: 9A 2006 GLU cc_start: 0.7995 (tm-30) cc_final: 0.7695 (tm-30) REVERT: 9A 2010 ARG cc_start: 0.8262 (mmm-85) cc_final: 0.7796 (mmm-85) REVERT: AB 2117 GLU cc_start: 0.8946 (mm-30) cc_final: 0.8673 (mm-30) REVERT: U 6 GLU cc_start: 0.8426 (tp30) cc_final: 0.7922 (tp30) REVERT: U 24 GLU cc_start: 0.9074 (tm-30) cc_final: 0.8596 (tm-30) REVERT: BB 117 GLU cc_start: 0.8697 (mm-30) cc_final: 0.8401 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8312 (tp30) cc_final: 0.8035 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9039 (tp30) cc_final: 0.8785 (tp30) REVERT: CB 1024 GLU cc_start: 0.9005 (tm-30) cc_final: 0.8663 (tm-30) REVERT: EB 2017 GLU cc_start: 0.9058 (tp30) cc_final: 0.8670 (tp30) REVERT: FB 2117 GLU cc_start: 0.9107 (tp30) cc_final: 0.8792 (tp30) REVERT: V 17 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8690 (tp30) REVERT: HB 1010 ARG cc_start: 0.8818 (mtt180) cc_final: 0.8420 (tpp80) REVERT: HB 1017 GLU cc_start: 0.9017 (tp30) cc_final: 0.8774 (tp30) REVERT: JB 2006 GLU cc_start: 0.8038 (tm-30) cc_final: 0.7783 (tm-30) REVERT: JB 2010 ARG cc_start: 0.8838 (mmm-85) cc_final: 0.8428 (mmm-85) REVERT: KB 2127 LYS cc_start: 0.8791 (ttpp) cc_final: 0.8305 (pttm) REVERT: W 17 GLU cc_start: 0.9199 (tp30) cc_final: 0.8871 (tp30) REVERT: W 24 GLU cc_start: 0.9065 (tm-30) cc_final: 0.8832 (tm-30) REVERT: LB 120 LYS cc_start: 0.9335 (tttt) cc_final: 0.8970 (ttpt) REVERT: LB 124 GLU cc_start: 0.8688 (mm-30) cc_final: 0.8365 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9071 (tp30) cc_final: 0.8509 (tp30) REVERT: OB 2006 GLU cc_start: 0.8161 (tp30) cc_final: 0.7855 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9170 (tp30) cc_final: 0.8699 (tp30) REVERT: X 6 GLU cc_start: 0.8369 (tp30) cc_final: 0.7877 (tm-30) REVERT: RB 1017 GLU cc_start: 0.9063 (mm-30) cc_final: 0.8587 (tp30) REVERT: TB 2006 GLU cc_start: 0.8265 (tp30) cc_final: 0.7551 (tm-30) REVERT: TB 2010 ARG cc_start: 0.8920 (mtt180) cc_final: 0.8662 (tpp80) REVERT: Y 17 GLU cc_start: 0.9156 (tp30) cc_final: 0.8932 (tp30) REVERT: VB 117 GLU cc_start: 0.9014 (tp30) cc_final: 0.8704 (tp30) REVERT: VB 120 LYS cc_start: 0.9510 (tttt) cc_final: 0.8886 (mmtt) REVERT: VB 124 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8345 (mm-30) REVERT: YB 2015 TYR cc_start: 0.9462 (t80) cc_final: 0.9226 (t80) REVERT: ZB 2117 GLU cc_start: 0.8732 (mm-30) cc_final: 0.8418 (mm-30) REVERT: ZB 2120 LYS cc_start: 0.9651 (tttt) cc_final: 0.9392 (mptt) outliers start: 225 outliers final: 156 residues processed: 1329 average time/residue: 0.5521 time to fit residues: 1134.1944 Evaluate side-chains 1295 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 159 poor density : 1136 time to evaluate : 3.888 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ILE Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain Z residue 112 LEU Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain b residue 1118 ILE Chi-restraints excluded: chain b residue 1124 GLU Chi-restraints excluded: chain d residue 2118 ILE Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 12 LEU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1025 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2005 LEU Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain i residue 2101 GLN Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain o residue 118 ILE Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 25 ILE Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain v residue 1124 GLU Chi-restraints excluded: chain w residue 2025 ILE Chi-restraints excluded: chain x residue 2124 GLU Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 5 residue 1118 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain H residue 25 ILE Chi-restraints excluded: chain 8 residue 112 LEU Chi-restraints excluded: chain BA residue 2005 LEU Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain I residue 12 LEU Chi-restraints excluded: chain I residue 25 ILE Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain EA residue 1025 ILE Chi-restraints excluded: chain EA residue 1026 LEU Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 25 ILE Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain IA residue 112 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain JA residue 1026 LEU Chi-restraints excluded: chain KA residue 1118 ILE Chi-restraints excluded: chain LA residue 2025 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 25 ILE Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain OA residue 1026 LEU Chi-restraints excluded: chain PA residue 1119 LEU Chi-restraints excluded: chain PA residue 1124 GLU Chi-restraints excluded: chain QA residue 2025 ILE Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain YA residue 1025 ILE Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2025 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain cA residue 118 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain gA residue 2124 GLU Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain iA residue 1012 LEU Chi-restraints excluded: chain iA residue 1025 ILE Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1025 ILE Chi-restraints excluded: chain nA residue 1026 LEU Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain qA residue 2112 LEU Chi-restraints excluded: chain Q residue 5 LEU Chi-restraints excluded: chain Q residue 10 ARG Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain rA residue 118 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain 1A residue 118 ILE Chi-restraints excluded: chain 2A residue 1025 ILE Chi-restraints excluded: chain 2A residue 1026 LEU Chi-restraints excluded: chain 3A residue 1118 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 5A residue 2112 LEU Chi-restraints excluded: chain 5A residue 2124 GLU Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 8A residue 1124 GLU Chi-restraints excluded: chain 9A residue 2018 ILE Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain AB residue 2124 GLU Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 119 LEU Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain FB residue 2124 GLU Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain IB residue 1118 ILE Chi-restraints excluded: chain JB residue 2026 LEU Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 26 LEU Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2005 LEU Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain X residue 25 ILE Chi-restraints excluded: chain QB residue 124 GLU Chi-restraints excluded: chain TB residue 2025 ILE Chi-restraints excluded: chain UB residue 2124 GLU Chi-restraints excluded: chain Y residue 18 ILE Chi-restraints excluded: chain Y residue 26 LEU Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain ZB residue 2112 LEU Chi-restraints excluded: chain ZB residue 2124 GLU Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 269 optimal weight: 3.9990 chunk 205 optimal weight: 1.9990 chunk 141 optimal weight: 1.9990 chunk 30 optimal weight: 9.9990 chunk 130 optimal weight: 10.0000 chunk 183 optimal weight: 8.9990 chunk 273 optimal weight: 5.9990 chunk 289 optimal weight: 1.9990 chunk 143 optimal weight: 10.0000 chunk 259 optimal weight: 5.9990 chunk 78 optimal weight: 9.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b1101 GLN i2101 GLN ** oA1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** GB 101 GLN ** UB2101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8586 moved from start: 0.4275 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 34500 Z= 0.234 Angle : 0.570 6.339 46350 Z= 0.301 Chirality : 0.033 0.165 5550 Planarity : 0.002 0.027 6000 Dihedral : 3.122 15.007 4800 Min Nonbonded Distance : 2.264 Molprobity Statistics. All-atom Clashscore : 11.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 7.43 % Allowed : 29.21 % Favored : 63.37 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 6.98 (0.10), residues: 4050 helix: 4.46 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISCA2122 TYR 0.029 0.002 TYR V 15 ARG 0.006 0.000 ARGaA2010 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1560 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 234 poor density : 1326 time to evaluate : 3.894 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: A 6 GLU cc_start: 0.8021 (tp30) cc_final: 0.7759 (mm-30) REVERT: A 17 GLU cc_start: 0.9058 (tp30) cc_final: 0.8818 (tp30) REVERT: A 20 LYS cc_start: 0.9494 (ttmm) cc_final: 0.9220 (ttmm) REVERT: Z 117 GLU cc_start: 0.9012 (tp30) cc_final: 0.8770 (tp30) REVERT: a 1006 GLU cc_start: 0.8085 (tp30) cc_final: 0.7689 (tm-30) REVERT: a 1010 ARG cc_start: 0.9079 (mtt180) cc_final: 0.8681 (tpp80) REVERT: b 1117 GLU cc_start: 0.8680 (mm-30) cc_final: 0.8294 (mm-30) REVERT: c 2017 GLU cc_start: 0.9028 (tp30) cc_final: 0.8515 (tm-30) REVERT: B 17 GLU cc_start: 0.9072 (mm-30) cc_final: 0.8840 (tp30) REVERT: e 117 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8645 (mm-30) REVERT: e 120 LYS cc_start: 0.9604 (tttt) cc_final: 0.9379 (tptm) REVERT: f 1015 TYR cc_start: 0.9352 (t80) cc_final: 0.9070 (t80) REVERT: f 1017 GLU cc_start: 0.9013 (tp30) cc_final: 0.8716 (tp30) REVERT: f 1024 GLU cc_start: 0.8992 (tm-30) cc_final: 0.8694 (tm-30) REVERT: g 1117 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8691 (mm-30) REVERT: h 2006 GLU cc_start: 0.7924 (tp30) cc_final: 0.7634 (tm-30) REVERT: h 2012 LEU cc_start: 0.9635 (OUTLIER) cc_final: 0.9427 (mm) REVERT: h 2017 GLU cc_start: 0.9036 (tp30) cc_final: 0.8387 (tp30) REVERT: i 2117 GLU cc_start: 0.8859 (mm-30) cc_final: 0.8541 (mm-30) REVERT: C 15 TYR cc_start: 0.9516 (t80) cc_final: 0.9197 (t80) REVERT: C 17 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8695 (tp30) REVERT: j 117 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8617 (mm-30) REVERT: j 124 GLU cc_start: 0.9462 (mm-30) cc_final: 0.9193 (mm-30) REVERT: k 1010 ARG cc_start: 0.8406 (mtt90) cc_final: 0.7589 (tpp80) REVERT: k 1017 GLU cc_start: 0.9001 (tp30) cc_final: 0.8666 (tp30) REVERT: m 2006 GLU cc_start: 0.7986 (tp30) cc_final: 0.7115 (tp30) REVERT: m 2017 GLU cc_start: 0.9039 (tp30) cc_final: 0.8491 (tp30) REVERT: n 2117 GLU cc_start: 0.8859 (mm-30) cc_final: 0.8555 (mm-30) REVERT: D 17 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8846 (tp30) REVERT: o 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9263 (mt) REVERT: p 1006 GLU cc_start: 0.7828 (tm-30) cc_final: 0.7297 (tm-30) REVERT: p 1010 ARG cc_start: 0.8942 (mmm-85) cc_final: 0.8685 (tpp80) REVERT: p 1017 GLU cc_start: 0.9162 (tp30) cc_final: 0.8819 (tp30) REVERT: q 1113 ARG cc_start: 0.9047 (mtt180) cc_final: 0.8781 (mtm-85) REVERT: q 1117 GLU cc_start: 0.8947 (mm-30) cc_final: 0.8637 (mm-30) REVERT: r 2006 GLU cc_start: 0.8076 (tm-30) cc_final: 0.7763 (tm-30) REVERT: r 2015 TYR cc_start: 0.9441 (t80) cc_final: 0.9015 (t80) REVERT: r 2017 GLU cc_start: 0.9099 (tp30) cc_final: 0.8621 (tp30) REVERT: r 2019 LEU cc_start: 0.9404 (OUTLIER) cc_final: 0.8945 (mm) REVERT: s 2117 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8681 (mm-30) REVERT: s 2124 GLU cc_start: 0.9196 (mm-30) cc_final: 0.8967 (mm-30) REVERT: E 6 GLU cc_start: 0.8126 (tp30) cc_final: 0.7729 (tm-30) REVERT: t 117 GLU cc_start: 0.9119 (tp30) cc_final: 0.8767 (tp30) REVERT: t 120 LYS cc_start: 0.9584 (tttt) cc_final: 0.8943 (tptm) REVERT: t 124 GLU cc_start: 0.8849 (mm-30) cc_final: 0.7977 (mm-30) REVERT: u 1006 GLU cc_start: 0.8044 (tp30) cc_final: 0.7562 (tp30) REVERT: u 1017 GLU cc_start: 0.9151 (tp30) cc_final: 0.8826 (tp30) REVERT: v 1106 GLU cc_start: 0.8278 (tm-30) cc_final: 0.8049 (tm-30) REVERT: v 1117 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8768 (mm-30) REVERT: w 2017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8536 (tp30) REVERT: x 2120 LYS cc_start: 0.9537 (tppt) cc_final: 0.9255 (tppt) REVERT: F 17 GLU cc_start: 0.9063 (mm-30) cc_final: 0.8696 (tp30) REVERT: y 117 GLU cc_start: 0.8992 (mm-30) cc_final: 0.8638 (mm-30) REVERT: z 1006 GLU cc_start: 0.7432 (tm-30) cc_final: 0.6711 (tm-30) REVERT: z 1010 ARG cc_start: 0.8842 (mmm-85) cc_final: 0.8351 (mmm-85) REVERT: z 1024 GLU cc_start: 0.9019 (tm-30) cc_final: 0.8536 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9117 (tp30) cc_final: 0.8845 (tp30) REVERT: 0 1120 LYS cc_start: 0.9653 (tttt) cc_final: 0.9413 (tptm) REVERT: 1 2006 GLU cc_start: 0.8422 (mm-30) cc_final: 0.7906 (mm-30) REVERT: 1 2012 LEU cc_start: 0.9698 (OUTLIER) cc_final: 0.9472 (mm) REVERT: 2 2106 GLU cc_start: 0.8293 (tm-30) cc_final: 0.7843 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9127 (mtt180) cc_final: 0.8784 (mmm-85) REVERT: G 6 GLU cc_start: 0.8270 (tp30) cc_final: 0.7880 (mm-30) REVERT: G 17 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8590 (tp30) REVERT: 3 117 GLU cc_start: 0.8858 (mm-30) cc_final: 0.8426 (mm-30) REVERT: 3 120 LYS cc_start: 0.9479 (tptm) cc_final: 0.8889 (ttpt) REVERT: 4 1006 GLU cc_start: 0.8124 (tp30) cc_final: 0.7624 (tm-30) REVERT: 4 1017 GLU cc_start: 0.9149 (tp30) cc_final: 0.8821 (tp30) REVERT: 5 1117 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8625 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9092 (tp30) cc_final: 0.8542 (tp30) REVERT: 7 2117 GLU cc_start: 0.8866 (mm-30) cc_final: 0.8600 (mm-30) REVERT: H 6 GLU cc_start: 0.8133 (tp30) cc_final: 0.7768 (tm-30) REVERT: H 17 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8472 (tp30) REVERT: 8 120 LYS cc_start: 0.9462 (tttt) cc_final: 0.9026 (ttpt) REVERT: BA 2010 ARG cc_start: 0.8618 (mmm-85) cc_final: 0.8173 (tpp80) REVERT: BA 2017 GLU cc_start: 0.9152 (tp30) cc_final: 0.8594 (tp30) REVERT: CA 2117 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8667 (mm-30) REVERT: I 6 GLU cc_start: 0.7951 (tm-30) cc_final: 0.7611 (tm-30) REVERT: I 17 GLU cc_start: 0.9090 (mm-30) cc_final: 0.8765 (tp30) REVERT: DA 117 GLU cc_start: 0.9048 (mm-30) cc_final: 0.8718 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9082 (tp30) cc_final: 0.8668 (tp30) REVERT: FA 1117 GLU cc_start: 0.9066 (mm-30) cc_final: 0.8730 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8188 (tp30) cc_final: 0.7913 (tm-30) REVERT: GA 2017 GLU cc_start: 0.9093 (tp30) cc_final: 0.8863 (tp30) REVERT: J 6 GLU cc_start: 0.8009 (tp30) cc_final: 0.7804 (tp30) REVERT: J 12 LEU cc_start: 0.9676 (OUTLIER) cc_final: 0.9390 (mm) REVERT: J 17 GLU cc_start: 0.8981 (mm-30) cc_final: 0.8711 (tp30) REVERT: IA 117 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8837 (mm-30) REVERT: IA 120 LYS cc_start: 0.9598 (tttt) cc_final: 0.9337 (tppp) REVERT: LA 2006 GLU cc_start: 0.7869 (tp30) cc_final: 0.7651 (tm-30) REVERT: LA 2010 ARG cc_start: 0.8639 (mtt180) cc_final: 0.8367 (mtm-85) REVERT: LA 2017 GLU cc_start: 0.9139 (tp30) cc_final: 0.8589 (tp30) REVERT: LA 2024 GLU cc_start: 0.9223 (tp30) cc_final: 0.8918 (tp30) REVERT: MA 2117 GLU cc_start: 0.8877 (mm-30) cc_final: 0.8567 (mm-30) REVERT: K 17 GLU cc_start: 0.9133 (tp30) cc_final: 0.8710 (tp30) REVERT: NA 106 GLU cc_start: 0.8385 (tm-30) cc_final: 0.8131 (tm-30) REVERT: NA 120 LYS cc_start: 0.9614 (tttt) cc_final: 0.9360 (tptm) REVERT: OA 1006 GLU cc_start: 0.8232 (tp30) cc_final: 0.7677 (tp30) REVERT: OA 1017 GLU cc_start: 0.9146 (tp30) cc_final: 0.8619 (tp30) REVERT: PA 1106 GLU cc_start: 0.8600 (tm-30) cc_final: 0.7712 (tm-30) REVERT: PA 1108 ASP cc_start: 0.9210 (m-30) cc_final: 0.8949 (m-30) REVERT: PA 1110 ARG cc_start: 0.9354 (mtt180) cc_final: 0.8988 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8673 (mm-30) cc_final: 0.8313 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9141 (tp30) cc_final: 0.8713 (tp30) REVERT: L 13 ARG cc_start: 0.9107 (ttm110) cc_final: 0.8852 (ttp-110) REVERT: L 17 GLU cc_start: 0.8954 (mm-30) cc_final: 0.8680 (tp30) REVERT: SA 117 GLU cc_start: 0.8893 (mm-30) cc_final: 0.8447 (mm-30) REVERT: UA 1117 GLU cc_start: 0.8941 (mm-30) cc_final: 0.8618 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9652 (tttt) cc_final: 0.9427 (tptm) REVERT: VA 2006 GLU cc_start: 0.8402 (mm-30) cc_final: 0.8125 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9079 (tp30) cc_final: 0.8847 (tp30) REVERT: WA 2120 LYS cc_start: 0.9596 (tttt) cc_final: 0.8837 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9291 (mm-30) cc_final: 0.8990 (mm-30) REVERT: M 17 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8709 (tp30) REVERT: XA 117 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8632 (mm-30) REVERT: XA 124 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8695 (mt-10) REVERT: YA 1017 GLU cc_start: 0.9256 (tp30) cc_final: 0.8710 (tp30) REVERT: ZA 1117 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8626 (mm-30) REVERT: aA 2006 GLU cc_start: 0.7907 (tm-30) cc_final: 0.7394 (tm-30) REVERT: aA 2010 ARG cc_start: 0.8769 (mmm-85) cc_final: 0.8563 (tpp80) REVERT: aA 2017 GLU cc_start: 0.9081 (tp30) cc_final: 0.8448 (tp30) REVERT: N 6 GLU cc_start: 0.8245 (tp30) cc_final: 0.7875 (tm-30) REVERT: N 17 GLU cc_start: 0.9077 (tp30) cc_final: 0.8730 (tp30) REVERT: cA 117 GLU cc_start: 0.8822 (mm-30) cc_final: 0.8527 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8026 (tp30) cc_final: 0.7802 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8938 (mmm-85) cc_final: 0.8478 (tpp80) REVERT: dA 1017 GLU cc_start: 0.9013 (tp30) cc_final: 0.8676 (tp30) REVERT: dA 1024 GLU cc_start: 0.9184 (tm-30) cc_final: 0.8806 (tm-30) REVERT: fA 2017 GLU cc_start: 0.9064 (tp30) cc_final: 0.8645 (tp30) REVERT: gA 2117 GLU cc_start: 0.8786 (mm-30) cc_final: 0.8478 (mm-30) REVERT: O 6 GLU cc_start: 0.7773 (tm-30) cc_final: 0.7330 (tm-30) REVERT: O 10 ARG cc_start: 0.8888 (mmm-85) cc_final: 0.8594 (mmm-85) REVERT: O 17 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8685 (tp30) REVERT: hA 117 GLU cc_start: 0.9116 (tp30) cc_final: 0.8836 (tp30) REVERT: iA 1012 LEU cc_start: 0.9697 (OUTLIER) cc_final: 0.9448 (mm) REVERT: jA 1106 GLU cc_start: 0.8403 (tm-30) cc_final: 0.8157 (tm-30) REVERT: jA 1117 GLU cc_start: 0.8914 (mm-30) cc_final: 0.8620 (mm-30) REVERT: kA 2006 GLU cc_start: 0.7868 (tm-30) cc_final: 0.7602 (tm-30) REVERT: kA 2010 ARG cc_start: 0.8479 (mmm-85) cc_final: 0.8060 (mmm-85) REVERT: kA 2017 GLU cc_start: 0.9102 (tp30) cc_final: 0.8515 (tp30) REVERT: lA 2106 GLU cc_start: 0.8623 (tm-30) cc_final: 0.8379 (tm-30) REVERT: P 6 GLU cc_start: 0.7730 (tm-30) cc_final: 0.7483 (tm-30) REVERT: P 17 GLU cc_start: 0.9134 (tp30) cc_final: 0.8848 (tp30) REVERT: mA 117 GLU cc_start: 0.8710 (mp0) cc_final: 0.8335 (mm-30) REVERT: nA 1006 GLU cc_start: 0.8447 (mm-30) cc_final: 0.8148 (mm-30) REVERT: oA 1106 GLU cc_start: 0.8311 (tm-30) cc_final: 0.7993 (tm-30) REVERT: oA 1110 ARG cc_start: 0.9268 (mtt180) cc_final: 0.8874 (mtm-85) REVERT: oA 1120 LYS cc_start: 0.9610 (tttt) cc_final: 0.9382 (tppt) REVERT: pA 2006 GLU cc_start: 0.8223 (tp30) cc_final: 0.7966 (tm-30) REVERT: pA 2017 GLU cc_start: 0.9029 (tp30) cc_final: 0.8628 (tp30) REVERT: qA 2117 GLU cc_start: 0.8870 (mm-30) cc_final: 0.8475 (mm-30) REVERT: Q 17 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8599 (tp30) REVERT: sA 1006 GLU cc_start: 0.8123 (tp30) cc_final: 0.7780 (tp30) REVERT: sA 1017 GLU cc_start: 0.9076 (tp30) cc_final: 0.8705 (tp30) REVERT: uA 2017 GLU cc_start: 0.9159 (tp30) cc_final: 0.8830 (tp30) REVERT: vA 2117 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8419 (mm-30) REVERT: R 6 GLU cc_start: 0.7852 (tm-30) cc_final: 0.7590 (tm-30) REVERT: R 17 GLU cc_start: 0.9077 (tp30) cc_final: 0.8688 (tp30) REVERT: wA 117 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8458 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8183 (tp30) cc_final: 0.7307 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8741 (mmm-85) cc_final: 0.7841 (mpp80) REVERT: xA 1017 GLU cc_start: 0.9103 (tp30) cc_final: 0.8857 (tp30) REVERT: yA 1124 GLU cc_start: 0.8925 (mm-30) cc_final: 0.8721 (mp0) REVERT: zA 2006 GLU cc_start: 0.8343 (mm-30) cc_final: 0.8138 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9058 (tp30) cc_final: 0.8679 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8975 (mm-30) cc_final: 0.8582 (mm-30) REVERT: S 6 GLU cc_start: 0.8190 (tp30) cc_final: 0.7658 (tm-30) REVERT: 1A 117 GLU cc_start: 0.9052 (mm-30) cc_final: 0.8668 (mm-30) REVERT: 3A 1117 GLU cc_start: 0.8855 (mm-30) cc_final: 0.8493 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8192 (tp30) cc_final: 0.7746 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9048 (tp30) cc_final: 0.8548 (tp30) REVERT: T 6 GLU cc_start: 0.7675 (tm-30) cc_final: 0.7437 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8651 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.7991 (tm-30) cc_final: 0.7658 (tm-30) REVERT: 9A 2010 ARG cc_start: 0.8262 (mmm-85) cc_final: 0.7965 (tpp80) REVERT: AB 2117 GLU cc_start: 0.8970 (mm-30) cc_final: 0.8667 (mm-30) REVERT: U 6 GLU cc_start: 0.8352 (tp30) cc_final: 0.8083 (mm-30) REVERT: U 24 GLU cc_start: 0.9089 (tm-30) cc_final: 0.8553 (tm-30) REVERT: BB 117 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8409 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8239 (tp30) cc_final: 0.7969 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9077 (tp30) cc_final: 0.8762 (tp30) REVERT: EB 2017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8637 (tp30) REVERT: FB 2106 GLU cc_start: 0.8142 (tm-30) cc_final: 0.7062 (tm-30) REVERT: FB 2110 ARG cc_start: 0.9109 (mtt180) cc_final: 0.8681 (mmm-85) REVERT: FB 2117 GLU cc_start: 0.9073 (tp30) cc_final: 0.8796 (tp30) REVERT: V 6 GLU cc_start: 0.8479 (mm-30) cc_final: 0.8234 (tm-30) REVERT: V 17 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8594 (tp30) REVERT: HB 1006 GLU cc_start: 0.7392 (tm-30) cc_final: 0.7056 (tm-30) REVERT: HB 1017 GLU cc_start: 0.9036 (tp30) cc_final: 0.8741 (tp30) REVERT: KB 2127 LYS cc_start: 0.8861 (ttpp) cc_final: 0.8568 (pttm) REVERT: W 17 GLU cc_start: 0.9205 (tp30) cc_final: 0.8901 (tp30) REVERT: W 24 GLU cc_start: 0.9109 (tm-30) cc_final: 0.8812 (tm-30) REVERT: LB 117 GLU cc_start: 0.9004 (mm-30) cc_final: 0.8795 (mm-30) REVERT: LB 120 LYS cc_start: 0.9379 (tttt) cc_final: 0.9073 (tptm) REVERT: LB 124 GLU cc_start: 0.8778 (mm-30) cc_final: 0.8310 (mt-10) REVERT: MB 1015 TYR cc_start: 0.9577 (t80) cc_final: 0.9265 (t80) REVERT: MB 1017 GLU cc_start: 0.9076 (tp30) cc_final: 0.8438 (tp30) REVERT: OB 2006 GLU cc_start: 0.8112 (tp30) cc_final: 0.7785 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9153 (tp30) cc_final: 0.8705 (tp30) REVERT: PB 2117 GLU cc_start: 0.8827 (mm-30) cc_final: 0.8530 (mm-30) REVERT: X 6 GLU cc_start: 0.8348 (tp30) cc_final: 0.7900 (tm-30) REVERT: X 17 GLU cc_start: 0.8940 (tp30) cc_final: 0.8719 (tp30) REVERT: RB 1017 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8621 (tp30) REVERT: SB 1106 GLU cc_start: 0.8330 (tm-30) cc_final: 0.8121 (tm-30) REVERT: SB 1110 ARG cc_start: 0.9145 (mtt180) cc_final: 0.8763 (tmt170) REVERT: TB 2006 GLU cc_start: 0.8255 (tp30) cc_final: 0.7323 (tm-30) REVERT: TB 2010 ARG cc_start: 0.8891 (mtt180) cc_final: 0.8360 (mpp80) REVERT: UB 2117 GLU cc_start: 0.8794 (OUTLIER) cc_final: 0.8533 (mm-30) REVERT: Y 17 GLU cc_start: 0.9147 (tp30) cc_final: 0.8878 (tp30) REVERT: VB 117 GLU cc_start: 0.8954 (tp30) cc_final: 0.8699 (tp30) REVERT: VB 120 LYS cc_start: 0.9512 (tttt) cc_final: 0.8791 (mmtt) REVERT: VB 124 GLU cc_start: 0.8653 (mm-30) cc_final: 0.8327 (mm-30) REVERT: YB 2015 TYR cc_start: 0.9444 (t80) cc_final: 0.9055 (t80) REVERT: YB 2017 GLU cc_start: 0.9041 (tp30) cc_final: 0.8812 (tp30) REVERT: ZB 2120 LYS cc_start: 0.9652 (tttt) cc_final: 0.9400 (mptt) outliers start: 234 outliers final: 159 residues processed: 1423 average time/residue: 0.5153 time to fit residues: 1122.9503 Evaluate side-chains 1334 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 165 poor density : 1169 time to evaluate : 3.661 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain Z residue 112 LEU Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain b residue 1118 ILE Chi-restraints excluded: chain d residue 2118 ILE Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 124 GLU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain h residue 2012 LEU Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain i residue 2101 GLN Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain C residue 18 ILE Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain o residue 118 ILE Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain r residue 2019 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain u residue 1025 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain v residue 1124 GLU Chi-restraints excluded: chain w residue 2025 ILE Chi-restraints excluded: chain x residue 2124 GLU Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1012 LEU Chi-restraints excluded: chain z residue 1025 ILE Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain H residue 25 ILE Chi-restraints excluded: chain 8 residue 112 LEU Chi-restraints excluded: chain 9 residue 1025 ILE Chi-restraints excluded: chain BA residue 2005 LEU Chi-restraints excluded: chain I residue 25 ILE Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain EA residue 1012 LEU Chi-restraints excluded: chain EA residue 1025 ILE Chi-restraints excluded: chain EA residue 1026 LEU Chi-restraints excluded: chain GA residue 2012 LEU Chi-restraints excluded: chain GA residue 2025 ILE Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain JA residue 1026 LEU Chi-restraints excluded: chain KA residue 1118 ILE Chi-restraints excluded: chain LA residue 2025 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 25 ILE Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain OA residue 1026 LEU Chi-restraints excluded: chain PA residue 1124 GLU Chi-restraints excluded: chain QA residue 2025 ILE Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain YA residue 1019 LEU Chi-restraints excluded: chain YA residue 1025 ILE Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2025 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain cA residue 118 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain eA residue 1124 GLU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain gA residue 2124 GLU Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1012 LEU Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1111 ILE Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 12 LEU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1012 LEU Chi-restraints excluded: chain nA residue 1018 ILE Chi-restraints excluded: chain nA residue 1025 ILE Chi-restraints excluded: chain nA residue 1026 LEU Chi-restraints excluded: chain pA residue 2018 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain qA residue 2112 LEU Chi-restraints excluded: chain Q residue 5 LEU Chi-restraints excluded: chain Q residue 10 ARG Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 25 ILE Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain 1A residue 118 ILE Chi-restraints excluded: chain 2A residue 1025 ILE Chi-restraints excluded: chain 2A residue 1026 LEU Chi-restraints excluded: chain 3A residue 1118 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 5A residue 2124 GLU Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 8A residue 1124 GLU Chi-restraints excluded: chain 9A residue 2018 ILE Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain AB residue 2124 GLU Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain DB residue 1124 GLU Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain FB residue 2124 GLU Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain IB residue 1118 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 26 LEU Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2005 LEU Chi-restraints excluded: chain OB residue 2025 ILE Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain PB residue 2111 ILE Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain X residue 25 ILE Chi-restraints excluded: chain QB residue 124 GLU Chi-restraints excluded: chain UB residue 2117 GLU Chi-restraints excluded: chain UB residue 2124 GLU Chi-restraints excluded: chain VB residue 111 ILE Chi-restraints excluded: chain XB residue 1118 ILE Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 241 optimal weight: 3.9990 chunk 164 optimal weight: 6.9990 chunk 4 optimal weight: 10.0000 chunk 215 optimal weight: 10.0000 chunk 119 optimal weight: 10.0000 chunk 247 optimal weight: 3.9990 chunk 200 optimal weight: 8.9990 chunk 0 optimal weight: 10.0000 chunk 148 optimal weight: 7.9990 chunk 260 optimal weight: 9.9990 chunk 73 optimal weight: 8.9990 overall best weight: 6.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: i2101 GLN CA2101 GLN IA 122 HIS MA2122 HIS UA1101 GLN XA 101 GLN ZA1101 GLN qA2101 GLN yA1122 HIS 6A 101 GLN VB 122 HIS Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8644 moved from start: 0.4489 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.056 34500 Z= 0.355 Angle : 0.663 6.898 46350 Z= 0.349 Chirality : 0.037 0.212 5550 Planarity : 0.003 0.026 6000 Dihedral : 3.160 17.471 4800 Min Nonbonded Distance : 2.165 Molprobity Statistics. All-atom Clashscore : 14.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 9.24 % Allowed : 29.71 % Favored : 61.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 6.47 (0.10), residues: 4050 helix: 4.14 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISTB2022 TYR 0.032 0.003 TYRYA1015 ARG 0.005 0.000 ARGTA1010 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1449 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 291 poor density : 1158 time to evaluate : 4.004 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: A 6 GLU cc_start: 0.8128 (tp30) cc_final: 0.7825 (mm-30) REVERT: A 17 GLU cc_start: 0.9068 (tp30) cc_final: 0.8803 (tp30) REVERT: A 20 LYS cc_start: 0.9509 (ttmm) cc_final: 0.9258 (ttmm) REVERT: Z 117 GLU cc_start: 0.9004 (tp30) cc_final: 0.8756 (tp30) REVERT: a 1006 GLU cc_start: 0.8163 (tp30) cc_final: 0.7733 (tm-30) REVERT: a 1010 ARG cc_start: 0.9105 (mtt180) cc_final: 0.8705 (tpp80) REVERT: a 1017 GLU cc_start: 0.9140 (tp30) cc_final: 0.8932 (tp30) REVERT: c 2006 GLU cc_start: 0.7734 (tm-30) cc_final: 0.7503 (tm-30) REVERT: c 2017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8552 (tp30) REVERT: B 17 GLU cc_start: 0.9096 (mm-30) cc_final: 0.8831 (tp30) REVERT: e 117 GLU cc_start: 0.9029 (mm-30) cc_final: 0.8760 (mm-30) REVERT: e 120 LYS cc_start: 0.9590 (tttt) cc_final: 0.9351 (tptm) REVERT: f 1017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8764 (tp30) REVERT: h 2006 GLU cc_start: 0.7945 (tp30) cc_final: 0.7698 (tm-30) REVERT: h 2017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8422 (tp30) REVERT: i 2117 GLU cc_start: 0.8932 (mm-30) cc_final: 0.8552 (mm-30) REVERT: C 15 TYR cc_start: 0.9565 (t80) cc_final: 0.9191 (t80) REVERT: C 17 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8651 (tp30) REVERT: j 117 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8666 (mm-30) REVERT: j 124 GLU cc_start: 0.9474 (mm-30) cc_final: 0.9178 (mm-30) REVERT: k 1006 GLU cc_start: 0.8221 (tm-30) cc_final: 0.7186 (tm-30) REVERT: k 1017 GLU cc_start: 0.9032 (tp30) cc_final: 0.8709 (tp30) REVERT: m 2017 GLU cc_start: 0.9074 (tp30) cc_final: 0.8550 (tp30) REVERT: n 2117 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8606 (mm-30) REVERT: D 6 GLU cc_start: 0.8386 (mm-30) cc_final: 0.7883 (mm-30) REVERT: D 17 GLU cc_start: 0.9171 (mm-30) cc_final: 0.8792 (tp30) REVERT: o 119 LEU cc_start: 0.9587 (mt) cc_final: 0.9316 (mt) REVERT: p 1006 GLU cc_start: 0.7913 (tm-30) cc_final: 0.7698 (tm-30) REVERT: p 1017 GLU cc_start: 0.9160 (tp30) cc_final: 0.8804 (tp30) REVERT: q 1117 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8675 (mm-30) REVERT: r 2006 GLU cc_start: 0.8081 (tm-30) cc_final: 0.7850 (tm-30) REVERT: r 2017 GLU cc_start: 0.9124 (tp30) cc_final: 0.8628 (tp30) REVERT: r 2019 LEU cc_start: 0.9442 (OUTLIER) cc_final: 0.9006 (mm) REVERT: s 2117 GLU cc_start: 0.9061 (mm-30) cc_final: 0.8695 (mm-30) REVERT: E 6 GLU cc_start: 0.8203 (tp30) cc_final: 0.7871 (tm-30) REVERT: E 17 GLU cc_start: 0.9068 (tp30) cc_final: 0.8686 (tp30) REVERT: t 117 GLU cc_start: 0.9114 (tp30) cc_final: 0.8786 (tp30) REVERT: t 120 LYS cc_start: 0.9528 (tttt) cc_final: 0.9077 (ttpt) REVERT: t 124 GLU cc_start: 0.8920 (mm-30) cc_final: 0.8412 (mm-30) REVERT: u 1017 GLU cc_start: 0.9174 (tp30) cc_final: 0.8852 (tp30) REVERT: v 1117 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8716 (mm-30) REVERT: w 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8512 (tp30) REVERT: F 10 ARG cc_start: 0.8422 (mmm-85) cc_final: 0.8103 (tpp80) REVERT: F 17 GLU cc_start: 0.9103 (mm-30) cc_final: 0.8716 (tp30) REVERT: y 117 GLU cc_start: 0.9079 (mm-30) cc_final: 0.8709 (mm-30) REVERT: z 1006 GLU cc_start: 0.7608 (tm-30) cc_final: 0.7371 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9141 (tp30) cc_final: 0.8866 (tp30) REVERT: 0 1120 LYS cc_start: 0.9622 (tttt) cc_final: 0.9399 (tptm) REVERT: 1 2012 LEU cc_start: 0.9734 (OUTLIER) cc_final: 0.9489 (mm) REVERT: 2 2106 GLU cc_start: 0.8323 (tm-30) cc_final: 0.7875 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9150 (mtt180) cc_final: 0.8783 (mmm-85) REVERT: G 6 GLU cc_start: 0.8334 (tp30) cc_final: 0.7777 (tp30) REVERT: G 17 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8588 (tp30) REVERT: 3 117 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8533 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8262 (tp30) cc_final: 0.7851 (tm-30) REVERT: 4 1017 GLU cc_start: 0.9160 (tp30) cc_final: 0.8710 (tp30) REVERT: 5 1117 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8671 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9116 (tp30) cc_final: 0.8583 (tp30) REVERT: 7 2117 GLU cc_start: 0.9018 (mm-30) cc_final: 0.8740 (mm-30) REVERT: H 6 GLU cc_start: 0.8229 (tp30) cc_final: 0.7928 (tm-30) REVERT: H 17 GLU cc_start: 0.9096 (mm-30) cc_final: 0.8537 (tp30) REVERT: 9 1006 GLU cc_start: 0.7769 (tm-30) cc_final: 0.7536 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9085 (tp30) cc_final: 0.8614 (tp30) REVERT: BA 2017 GLU cc_start: 0.9171 (tp30) cc_final: 0.8835 (tp30) REVERT: CA 2117 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8779 (mm-30) REVERT: I 6 GLU cc_start: 0.8019 (tm-30) cc_final: 0.7694 (tm-30) REVERT: I 17 GLU cc_start: 0.9082 (mm-30) cc_final: 0.8791 (tp30) REVERT: DA 117 GLU cc_start: 0.9122 (mm-30) cc_final: 0.8725 (mm-30) REVERT: EA 1006 GLU cc_start: 0.8442 (tp30) cc_final: 0.8224 (tp30) REVERT: EA 1017 GLU cc_start: 0.9076 (tp30) cc_final: 0.8660 (tp30) REVERT: FA 1117 GLU cc_start: 0.9130 (mm-30) cc_final: 0.8720 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8285 (tp30) cc_final: 0.7994 (tm-30) REVERT: GA 2017 GLU cc_start: 0.9106 (tp30) cc_final: 0.8854 (tp30) REVERT: J 12 LEU cc_start: 0.9714 (OUTLIER) cc_final: 0.9430 (mm) REVERT: J 17 GLU cc_start: 0.9109 (mm-30) cc_final: 0.8614 (tp30) REVERT: IA 117 GLU cc_start: 0.9105 (mm-30) cc_final: 0.8830 (mm-30) REVERT: IA 120 LYS cc_start: 0.9599 (tttt) cc_final: 0.9352 (tppp) REVERT: JA 1006 GLU cc_start: 0.7870 (tm-30) cc_final: 0.7570 (tm-30) REVERT: JA 1010 ARG cc_start: 0.8813 (mmm-85) cc_final: 0.8549 (tpp80) REVERT: LA 2017 GLU cc_start: 0.9176 (tp30) cc_final: 0.8571 (tp30) REVERT: LA 2024 GLU cc_start: 0.9200 (tp30) cc_final: 0.8891 (tp30) REVERT: MA 2117 GLU cc_start: 0.8938 (mm-30) cc_final: 0.8664 (mm-30) REVERT: K 17 GLU cc_start: 0.9137 (tp30) cc_final: 0.8733 (tp30) REVERT: NA 117 GLU cc_start: 0.8624 (mp0) cc_final: 0.8390 (mp0) REVERT: NA 120 LYS cc_start: 0.9612 (tttt) cc_final: 0.9372 (tptm) REVERT: OA 1006 GLU cc_start: 0.8317 (tp30) cc_final: 0.7987 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9185 (tp30) cc_final: 0.8671 (tp30) REVERT: PA 1106 GLU cc_start: 0.8546 (tm-30) cc_final: 0.8256 (tm-30) REVERT: PA 1108 ASP cc_start: 0.9243 (m-30) cc_final: 0.8976 (m-30) REVERT: PA 1117 GLU cc_start: 0.8774 (mm-30) cc_final: 0.8374 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8748 (tp30) REVERT: L 13 ARG cc_start: 0.9113 (ttm110) cc_final: 0.8870 (ttp-110) REVERT: L 17 GLU cc_start: 0.9025 (mm-30) cc_final: 0.8679 (tp30) REVERT: SA 117 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8494 (mm-30) REVERT: UA 1117 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8742 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9638 (tttt) cc_final: 0.9412 (tptm) REVERT: VA 2006 GLU cc_start: 0.8400 (mm-30) cc_final: 0.8157 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9131 (tp30) cc_final: 0.8538 (tp30) REVERT: WA 2120 LYS cc_start: 0.9585 (tttt) cc_final: 0.8802 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9300 (mm-30) cc_final: 0.8990 (mm-30) REVERT: M 17 GLU cc_start: 0.9176 (mm-30) cc_final: 0.8809 (tp30) REVERT: XA 117 GLU cc_start: 0.9011 (mm-30) cc_final: 0.8686 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9265 (tp30) cc_final: 0.8697 (tp30) REVERT: ZA 1117 GLU cc_start: 0.9078 (mm-30) cc_final: 0.8659 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8467 (tp30) REVERT: N 6 GLU cc_start: 0.8341 (tp30) cc_final: 0.7939 (tm-30) REVERT: N 17 GLU cc_start: 0.9098 (tp30) cc_final: 0.8721 (tp30) REVERT: cA 117 GLU cc_start: 0.8931 (mm-30) cc_final: 0.8590 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8157 (tp30) cc_final: 0.7878 (tm-30) REVERT: dA 1010 ARG cc_start: 0.9000 (mmm-85) cc_final: 0.8592 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9118 (tp30) cc_final: 0.8790 (tp30) REVERT: dA 1024 GLU cc_start: 0.9169 (tm-30) cc_final: 0.8810 (tm-30) REVERT: fA 2006 GLU cc_start: 0.8417 (mm-30) cc_final: 0.8026 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8683 (tp30) REVERT: O 6 GLU cc_start: 0.7856 (tm-30) cc_final: 0.7601 (tm-30) REVERT: O 17 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8617 (tp30) REVERT: hA 117 GLU cc_start: 0.9149 (tp30) cc_final: 0.8823 (tp30) REVERT: hA 124 GLU cc_start: 0.9240 (mm-30) cc_final: 0.8829 (mm-30) REVERT: iA 1012 LEU cc_start: 0.9710 (OUTLIER) cc_final: 0.9463 (mm) REVERT: jA 1117 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8620 (mm-30) REVERT: kA 2006 GLU cc_start: 0.8019 (tm-30) cc_final: 0.7698 (tm-30) REVERT: lA 2106 GLU cc_start: 0.8577 (tm-30) cc_final: 0.8345 (tm-30) REVERT: P 6 GLU cc_start: 0.7895 (tm-30) cc_final: 0.7641 (tm-30) REVERT: mA 117 GLU cc_start: 0.8783 (mp0) cc_final: 0.8377 (mm-30) REVERT: oA 1120 LYS cc_start: 0.9617 (tttt) cc_final: 0.9400 (tppt) REVERT: pA 2017 GLU cc_start: 0.9063 (tp30) cc_final: 0.8596 (tp30) REVERT: qA 2117 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8787 (mm-30) REVERT: Q 17 GLU cc_start: 0.9119 (mm-30) cc_final: 0.8544 (tp30) REVERT: rA 124 GLU cc_start: 0.9268 (mm-30) cc_final: 0.8880 (mm-30) REVERT: sA 1006 GLU cc_start: 0.8251 (tp30) cc_final: 0.7910 (tp30) REVERT: sA 1017 GLU cc_start: 0.9062 (tp30) cc_final: 0.8770 (tp30) REVERT: tA 1117 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8735 (mm-30) REVERT: uA 2006 GLU cc_start: 0.8047 (tp30) cc_final: 0.7836 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9170 (tp30) cc_final: 0.8765 (tp30) REVERT: vA 2117 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8462 (mm-30) REVERT: R 6 GLU cc_start: 0.7918 (tm-30) cc_final: 0.7645 (tm-30) REVERT: R 17 GLU cc_start: 0.9120 (tp30) cc_final: 0.8707 (tp30) REVERT: wA 117 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8447 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8363 (tp30) cc_final: 0.7996 (tm-30) REVERT: xA 1017 GLU cc_start: 0.9094 (tp30) cc_final: 0.8845 (tp30) REVERT: yA 1117 GLU cc_start: 0.8965 (mm-30) cc_final: 0.8668 (mp0) REVERT: zA 2017 GLU cc_start: 0.9130 (tp30) cc_final: 0.8692 (tp30) REVERT: 0A 2117 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8686 (mm-30) REVERT: S 6 GLU cc_start: 0.8208 (tp30) cc_final: 0.7824 (tm-30) REVERT: 1A 117 GLU cc_start: 0.9127 (mm-30) cc_final: 0.8729 (mm-30) REVERT: 3A 1117 GLU cc_start: 0.8870 (mm-30) cc_final: 0.8516 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8344 (tp30) cc_final: 0.7962 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8704 (tp30) REVERT: T 6 GLU cc_start: 0.7808 (tm-30) cc_final: 0.7484 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.9044 (mm-30) cc_final: 0.8641 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.8120 (tm-30) cc_final: 0.7841 (tm-30) REVERT: AB 2117 GLU cc_start: 0.9003 (mm-30) cc_final: 0.8667 (mm-30) REVERT: U 6 GLU cc_start: 0.8390 (tp30) cc_final: 0.7874 (tp30) REVERT: BB 117 GLU cc_start: 0.8877 (mm-30) cc_final: 0.8522 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8351 (tp30) cc_final: 0.8072 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9073 (tp30) cc_final: 0.8735 (tp30) REVERT: EB 2017 GLU cc_start: 0.9088 (tp30) cc_final: 0.8694 (tp30) REVERT: FB 2117 GLU cc_start: 0.9051 (tp30) cc_final: 0.8797 (tp30) REVERT: V 17 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8742 (tp30) REVERT: JB 2010 ARG cc_start: 0.8866 (mmm-85) cc_final: 0.8559 (mmm-85) REVERT: KB 2127 LYS cc_start: 0.8831 (ttpp) cc_final: 0.8198 (pttm) REVERT: W 17 GLU cc_start: 0.9221 (tp30) cc_final: 0.8852 (tp30) REVERT: W 24 GLU cc_start: 0.9101 (tm-30) cc_final: 0.8819 (tm-30) REVERT: LB 120 LYS cc_start: 0.9351 (tttt) cc_final: 0.8831 (tptm) REVERT: LB 124 GLU cc_start: 0.8840 (mm-30) cc_final: 0.7980 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9127 (tp30) cc_final: 0.8424 (tp30) REVERT: OB 2006 GLU cc_start: 0.8155 (tp30) cc_final: 0.7832 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9169 (tp30) cc_final: 0.8730 (tp30) REVERT: PB 2112 LEU cc_start: 0.9616 (OUTLIER) cc_final: 0.9416 (mm) REVERT: PB 2117 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8654 (mm-30) REVERT: X 6 GLU cc_start: 0.8413 (tp30) cc_final: 0.7913 (tm-30) REVERT: X 17 GLU cc_start: 0.9019 (tp30) cc_final: 0.8780 (tp30) REVERT: RB 1017 GLU cc_start: 0.9079 (mm-30) cc_final: 0.8688 (tp30) REVERT: TB 2006 GLU cc_start: 0.8416 (tp30) cc_final: 0.7508 (tm-30) REVERT: TB 2010 ARG cc_start: 0.8993 (mtt180) cc_final: 0.8426 (mpp80) REVERT: UB 2117 GLU cc_start: 0.8798 (OUTLIER) cc_final: 0.8527 (mm-30) REVERT: Y 17 GLU cc_start: 0.9120 (tp30) cc_final: 0.8802 (tp30) REVERT: VB 117 GLU cc_start: 0.9003 (tp30) cc_final: 0.8678 (tp30) REVERT: VB 120 LYS cc_start: 0.9529 (tttt) cc_final: 0.8771 (mmtt) REVERT: VB 124 GLU cc_start: 0.8764 (mm-30) cc_final: 0.8454 (mm-30) REVERT: XB 1117 GLU cc_start: 0.8726 (mm-30) cc_final: 0.8472 (mp0) REVERT: YB 2017 GLU cc_start: 0.9147 (tp30) cc_final: 0.8934 (tp30) REVERT: ZB 2117 GLU cc_start: 0.8889 (mm-30) cc_final: 0.8604 (mm-30) REVERT: ZB 2120 LYS cc_start: 0.9651 (tttt) cc_final: 0.9446 (mmtt) outliers start: 291 outliers final: 198 residues processed: 1270 average time/residue: 0.5081 time to fit residues: 987.7207 Evaluate side-chains 1284 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 204 poor density : 1080 time to evaluate : 5.316 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain Z residue 112 LEU Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain b residue 1118 ILE Chi-restraints excluded: chain c residue 2025 ILE Chi-restraints excluded: chain c residue 2026 LEU Chi-restraints excluded: chain d residue 2118 ILE Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 12 LEU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 124 GLU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1025 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain C residue 18 ILE Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain C residue 26 LEU Chi-restraints excluded: chain j residue 118 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2112 LEU Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain o residue 118 ILE Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain r residue 2019 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 18 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain u residue 1025 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain v residue 1124 GLU Chi-restraints excluded: chain w residue 2025 ILE Chi-restraints excluded: chain x residue 2124 GLU Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 18 ILE Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1012 LEU Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 5 residue 1118 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain H residue 25 ILE Chi-restraints excluded: chain 8 residue 112 LEU Chi-restraints excluded: chain 9 residue 1018 ILE Chi-restraints excluded: chain AA residue 1118 ILE Chi-restraints excluded: chain BA residue 2005 LEU Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain I residue 12 LEU Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 19 LEU Chi-restraints excluded: chain I residue 25 ILE Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain EA residue 1012 LEU Chi-restraints excluded: chain EA residue 1025 ILE Chi-restraints excluded: chain EA residue 1026 LEU Chi-restraints excluded: chain GA residue 2012 LEU Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 25 ILE Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain KA residue 1118 ILE Chi-restraints excluded: chain LA residue 2025 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 25 ILE Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1018 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain OA residue 1026 LEU Chi-restraints excluded: chain PA residue 1124 GLU Chi-restraints excluded: chain QA residue 2025 ILE Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain TA residue 1025 ILE Chi-restraints excluded: chain TA residue 1026 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain YA residue 1025 ILE Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain ZA residue 1119 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2018 ILE Chi-restraints excluded: chain aA residue 2025 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain cA residue 118 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain eA residue 1112 LEU Chi-restraints excluded: chain eA residue 1124 GLU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1012 LEU Chi-restraints excluded: chain iA residue 1018 ILE Chi-restraints excluded: chain iA residue 1025 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 12 LEU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1012 LEU Chi-restraints excluded: chain nA residue 1018 ILE Chi-restraints excluded: chain nA residue 1025 ILE Chi-restraints excluded: chain nA residue 1026 LEU Chi-restraints excluded: chain pA residue 2018 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain qA residue 2112 LEU Chi-restraints excluded: chain Q residue 5 LEU Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain rA residue 118 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain xA residue 1025 ILE Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain 1A residue 118 ILE Chi-restraints excluded: chain 2A residue 1025 ILE Chi-restraints excluded: chain 2A residue 1026 LEU Chi-restraints excluded: chain 4A residue 2018 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 4A residue 2026 LEU Chi-restraints excluded: chain 5A residue 2124 GLU Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 7A residue 1025 ILE Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 9A residue 2018 ILE Chi-restraints excluded: chain 9A residue 2025 ILE Chi-restraints excluded: chain 9A residue 2026 LEU Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain BB residue 119 LEU Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain DB residue 1124 GLU Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain FB residue 2124 GLU Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain HB residue 1012 LEU Chi-restraints excluded: chain IB residue 1118 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 26 LEU Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2005 LEU Chi-restraints excluded: chain OB residue 2012 LEU Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain PB residue 2112 LEU Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain X residue 25 ILE Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain QB residue 124 GLU Chi-restraints excluded: chain RB residue 1025 ILE Chi-restraints excluded: chain RB residue 1026 LEU Chi-restraints excluded: chain SB residue 1118 ILE Chi-restraints excluded: chain TB residue 2025 ILE Chi-restraints excluded: chain UB residue 2117 GLU Chi-restraints excluded: chain UB residue 2124 GLU Chi-restraints excluded: chain Y residue 19 LEU Chi-restraints excluded: chain Y residue 25 ILE Chi-restraints excluded: chain VB residue 111 ILE Chi-restraints excluded: chain WB residue 1018 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2018 ILE Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 97 optimal weight: 7.9990 chunk 261 optimal weight: 8.9990 chunk 57 optimal weight: 0.9990 chunk 170 optimal weight: 0.9990 chunk 71 optimal weight: 8.9990 chunk 290 optimal weight: 10.0000 chunk 240 optimal weight: 1.9990 chunk 134 optimal weight: 10.0000 chunk 24 optimal weight: 4.9990 chunk 96 optimal weight: 0.7980 chunk 152 optimal weight: 5.9990 overall best weight: 1.9588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: e 101 GLN l1101 GLN y 101 GLN DA 101 GLN MA2101 GLN rA 101 GLN 0A2101 GLN 8A1101 GLN Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8564 moved from start: 0.4831 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.043 34500 Z= 0.226 Angle : 0.635 7.319 46350 Z= 0.331 Chirality : 0.033 0.200 5550 Planarity : 0.002 0.029 6000 Dihedral : 3.109 13.392 4800 Min Nonbonded Distance : 2.223 Molprobity Statistics. All-atom Clashscore : 11.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 7.21 % Allowed : 32.92 % Favored : 59.87 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 6.87 (0.10), residues: 4050 helix: 4.38 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISvA2122 TYR 0.023 0.002 TYR w2015 ARG 0.006 0.000 ARGfA2013 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1534 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 227 poor density : 1307 time to evaluate : 4.054 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: A 17 GLU cc_start: 0.9076 (tp30) cc_final: 0.8785 (tp30) REVERT: Z 117 GLU cc_start: 0.8973 (tp30) cc_final: 0.8744 (tp30) REVERT: a 1006 GLU cc_start: 0.8085 (tp30) cc_final: 0.7627 (tm-30) REVERT: a 1010 ARG cc_start: 0.9083 (mtt180) cc_final: 0.8743 (mmm-85) REVERT: c 2006 GLU cc_start: 0.7538 (tm-30) cc_final: 0.7170 (tm-30) REVERT: c 2017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8542 (tm-30) REVERT: B 17 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8826 (tp30) REVERT: e 117 GLU cc_start: 0.9032 (mm-30) cc_final: 0.8715 (mm-30) REVERT: e 120 LYS cc_start: 0.9599 (tttt) cc_final: 0.9361 (tptm) REVERT: f 1015 TYR cc_start: 0.9335 (t80) cc_final: 0.9011 (t80) REVERT: f 1017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8494 (tp30) REVERT: f 1024 GLU cc_start: 0.9004 (tm-30) cc_final: 0.8768 (tm-30) REVERT: h 2006 GLU cc_start: 0.7712 (tp30) cc_final: 0.7478 (tm-30) REVERT: h 2017 GLU cc_start: 0.8968 (tp30) cc_final: 0.8290 (tp30) REVERT: i 2117 GLU cc_start: 0.8920 (mm-30) cc_final: 0.8529 (mm-30) REVERT: C 10 ARG cc_start: 0.8518 (tpp80) cc_final: 0.8218 (mpp80) REVERT: C 15 TYR cc_start: 0.9501 (t80) cc_final: 0.9205 (t80) REVERT: C 17 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8657 (tp30) REVERT: j 117 GLU cc_start: 0.8995 (mm-30) cc_final: 0.8663 (mm-30) REVERT: j 124 GLU cc_start: 0.9467 (mm-30) cc_final: 0.9227 (mm-30) REVERT: k 1017 GLU cc_start: 0.9008 (tp30) cc_final: 0.8664 (tp30) REVERT: m 2006 GLU cc_start: 0.8511 (mm-30) cc_final: 0.7708 (mm-30) REVERT: m 2017 GLU cc_start: 0.9011 (tp30) cc_final: 0.8486 (tp30) REVERT: n 2117 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8529 (mm-30) REVERT: D 17 GLU cc_start: 0.9102 (mm-30) cc_final: 0.8813 (tp30) REVERT: o 106 GLU cc_start: 0.8467 (tm-30) cc_final: 0.8117 (tm-30) REVERT: o 110 ARG cc_start: 0.9384 (mtt180) cc_final: 0.9089 (mmm-85) REVERT: o 119 LEU cc_start: 0.9563 (mt) cc_final: 0.9335 (mt) REVERT: p 1006 GLU cc_start: 0.7883 (tm-30) cc_final: 0.7634 (tm-30) REVERT: p 1010 ARG cc_start: 0.8901 (mmm-85) cc_final: 0.8667 (mmm-85) REVERT: p 1017 GLU cc_start: 0.9117 (tp30) cc_final: 0.8768 (tp30) REVERT: r 2006 GLU cc_start: 0.7980 (tm-30) cc_final: 0.7648 (tm-30) REVERT: r 2017 GLU cc_start: 0.9073 (tp30) cc_final: 0.8598 (tp30) REVERT: r 2019 LEU cc_start: 0.9390 (OUTLIER) cc_final: 0.8970 (mm) REVERT: s 2110 ARG cc_start: 0.9393 (mtt180) cc_final: 0.9105 (mtm180) REVERT: s 2117 GLU cc_start: 0.9049 (mm-30) cc_final: 0.8757 (mm-30) REVERT: E 6 GLU cc_start: 0.7979 (tp30) cc_final: 0.7597 (tm-30) REVERT: E 17 GLU cc_start: 0.9035 (tp30) cc_final: 0.8622 (tp30) REVERT: t 120 LYS cc_start: 0.9546 (tttt) cc_final: 0.9068 (ttpt) REVERT: t 124 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8298 (mm-30) REVERT: u 1017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8888 (tp30) REVERT: u 1020 LYS cc_start: 0.9455 (ttmm) cc_final: 0.9213 (ttmm) REVERT: v 1117 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8706 (mm-30) REVERT: w 2017 GLU cc_start: 0.9078 (tp30) cc_final: 0.8543 (tp30) REVERT: F 17 GLU cc_start: 0.9093 (mm-30) cc_final: 0.8639 (tp30) REVERT: y 117 GLU cc_start: 0.9011 (mm-30) cc_final: 0.8498 (mm-30) REVERT: z 1006 GLU cc_start: 0.7398 (tm-30) cc_final: 0.6962 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9106 (tp30) cc_final: 0.8833 (tp30) REVERT: 0 1120 LYS cc_start: 0.9639 (tttt) cc_final: 0.9420 (tptm) REVERT: 2 2106 GLU cc_start: 0.8289 (tm-30) cc_final: 0.7913 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9119 (mtt180) cc_final: 0.8753 (mmm-85) REVERT: G 6 GLU cc_start: 0.8152 (tp30) cc_final: 0.7872 (mm-30) REVERT: G 17 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8550 (tp30) REVERT: 3 117 GLU cc_start: 0.8951 (mm-30) cc_final: 0.8553 (mm-30) REVERT: 3 120 LYS cc_start: 0.9351 (tptm) cc_final: 0.8943 (ttpt) REVERT: 3 124 GLU cc_start: 0.9166 (mm-30) cc_final: 0.8835 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8074 (tp30) cc_final: 0.7637 (tp30) REVERT: 4 1017 GLU cc_start: 0.9150 (tp30) cc_final: 0.8639 (tp30) REVERT: 5 1117 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8652 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9055 (tp30) cc_final: 0.8433 (tp30) REVERT: 7 2106 GLU cc_start: 0.7861 (tm-30) cc_final: 0.6671 (tm-30) REVERT: 7 2110 ARG cc_start: 0.9079 (mtt180) cc_final: 0.8590 (mmm-85) REVERT: 7 2117 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8721 (mm-30) REVERT: H 6 GLU cc_start: 0.8121 (tp30) cc_final: 0.7730 (tm-30) REVERT: H 17 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8488 (tp30) REVERT: 9 1006 GLU cc_start: 0.7701 (tm-30) cc_final: 0.7440 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9073 (tp30) cc_final: 0.8648 (tp30) REVERT: BA 2010 ARG cc_start: 0.8580 (mmm-85) cc_final: 0.8100 (mmm-85) REVERT: BA 2017 GLU cc_start: 0.9120 (tp30) cc_final: 0.8531 (tp30) REVERT: CA 2117 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8670 (mm-30) REVERT: I 6 GLU cc_start: 0.7892 (tm-30) cc_final: 0.7570 (tm-30) REVERT: I 17 GLU cc_start: 0.9063 (mm-30) cc_final: 0.8709 (tp30) REVERT: DA 117 GLU cc_start: 0.9052 (mm-30) cc_final: 0.8690 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9026 (tp30) cc_final: 0.8530 (tp30) REVERT: FA 1117 GLU cc_start: 0.9171 (mm-30) cc_final: 0.8755 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8120 (tp30) cc_final: 0.7783 (tm-30) REVERT: J 12 LEU cc_start: 0.9650 (OUTLIER) cc_final: 0.9376 (mm) REVERT: J 17 GLU cc_start: 0.9023 (mm-30) cc_final: 0.8610 (tp30) REVERT: IA 106 GLU cc_start: 0.8448 (tm-30) cc_final: 0.7279 (tm-30) REVERT: IA 110 ARG cc_start: 0.9375 (mtt180) cc_final: 0.9023 (mmm-85) REVERT: IA 117 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8804 (mm-30) REVERT: JA 1006 GLU cc_start: 0.7714 (tm-30) cc_final: 0.7359 (tm-30) REVERT: JA 1010 ARG cc_start: 0.8790 (mmm-85) cc_final: 0.8482 (tpp80) REVERT: KA 1124 GLU cc_start: 0.9385 (mm-30) cc_final: 0.9132 (mm-30) REVERT: LA 2017 GLU cc_start: 0.9144 (tp30) cc_final: 0.8603 (tp30) REVERT: LA 2024 GLU cc_start: 0.9208 (tp30) cc_final: 0.8942 (tp30) REVERT: MA 2117 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8653 (mm-30) REVERT: K 17 GLU cc_start: 0.9099 (tp30) cc_final: 0.8695 (tp30) REVERT: NA 117 GLU cc_start: 0.8671 (mp0) cc_final: 0.8452 (mp0) REVERT: NA 120 LYS cc_start: 0.9598 (tttt) cc_final: 0.9357 (tptm) REVERT: OA 1006 GLU cc_start: 0.8161 (tp30) cc_final: 0.7546 (tp30) REVERT: OA 1017 GLU cc_start: 0.9135 (tp30) cc_final: 0.8728 (tp30) REVERT: PA 1117 GLU cc_start: 0.8718 (mm-30) cc_final: 0.8346 (mm-30) REVERT: QA 2006 GLU cc_start: 0.7984 (tm-30) cc_final: 0.7630 (tm-30) REVERT: QA 2010 ARG cc_start: 0.8893 (mmm-85) cc_final: 0.8576 (tpp80) REVERT: QA 2017 GLU cc_start: 0.9136 (tp30) cc_final: 0.8707 (tp30) REVERT: L 17 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8505 (tp30) REVERT: SA 117 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8516 (mm-30) REVERT: UA 1117 GLU cc_start: 0.9071 (mm-30) cc_final: 0.8754 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9666 (tttt) cc_final: 0.8604 (tptm) REVERT: VA 2017 GLU cc_start: 0.9077 (tp30) cc_final: 0.8841 (tp30) REVERT: WA 2120 LYS cc_start: 0.9584 (tttt) cc_final: 0.9275 (tptm) REVERT: M 17 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8701 (tp30) REVERT: XA 117 GLU cc_start: 0.9032 (mm-30) cc_final: 0.8700 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9253 (tp30) cc_final: 0.8712 (tp30) REVERT: ZA 1117 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8568 (mm-30) REVERT: ZA 1120 LYS cc_start: 0.9632 (tptm) cc_final: 0.9169 (tppp) REVERT: ZA 1124 GLU cc_start: 0.9261 (mm-30) cc_final: 0.8981 (mt-10) REVERT: aA 2006 GLU cc_start: 0.7848 (tm-30) cc_final: 0.6701 (tm-30) REVERT: aA 2010 ARG cc_start: 0.8718 (mmm-85) cc_final: 0.8133 (mpp80) REVERT: aA 2017 GLU cc_start: 0.9016 (tp30) cc_final: 0.8445 (tp30) REVERT: N 6 GLU cc_start: 0.8195 (tp30) cc_final: 0.7854 (tm-30) REVERT: N 17 GLU cc_start: 0.9048 (tp30) cc_final: 0.8695 (tp30) REVERT: cA 117 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8524 (mm-30) REVERT: cA 124 GLU cc_start: 0.9277 (OUTLIER) cc_final: 0.9020 (mm-30) REVERT: dA 1006 GLU cc_start: 0.7990 (tp30) cc_final: 0.7734 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8926 (mmm-85) cc_final: 0.8505 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9021 (tp30) cc_final: 0.8607 (tp30) REVERT: fA 2017 GLU cc_start: 0.9046 (tp30) cc_final: 0.8612 (tp30) REVERT: gA 2117 GLU cc_start: 0.8799 (mm-30) cc_final: 0.8524 (mm-30) REVERT: O 6 GLU cc_start: 0.7628 (tm-30) cc_final: 0.7401 (tm-30) REVERT: O 17 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8667 (tp30) REVERT: hA 106 GLU cc_start: 0.8410 (tm-30) cc_final: 0.8105 (tm-30) REVERT: hA 117 GLU cc_start: 0.9101 (tp30) cc_final: 0.8806 (tp30) REVERT: jA 1117 GLU cc_start: 0.8924 (mm-30) cc_final: 0.8606 (mm-30) REVERT: kA 2006 GLU cc_start: 0.7845 (tm-30) cc_final: 0.7465 (tm-30) REVERT: kA 2010 ARG cc_start: 0.8518 (mmm-85) cc_final: 0.8210 (mmm-85) REVERT: kA 2020 LYS cc_start: 0.9420 (ttmm) cc_final: 0.9204 (ttmm) REVERT: lA 2106 GLU cc_start: 0.8593 (tm-30) cc_final: 0.8332 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8667 (mm-30) cc_final: 0.8349 (mm-30) REVERT: P 6 GLU cc_start: 0.7647 (tm-30) cc_final: 0.7396 (tm-30) REVERT: P 17 GLU cc_start: 0.9097 (tp30) cc_final: 0.8794 (tp30) REVERT: mA 117 GLU cc_start: 0.8770 (mp0) cc_final: 0.8360 (mm-30) REVERT: nA 1006 GLU cc_start: 0.8510 (mm-30) cc_final: 0.7741 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9035 (tp30) cc_final: 0.8662 (tp30) REVERT: Q 17 GLU cc_start: 0.9043 (mm-30) cc_final: 0.8571 (tp30) REVERT: rA 110 ARG cc_start: 0.9461 (mtt180) cc_final: 0.9173 (mmm-85) REVERT: sA 1006 GLU cc_start: 0.8078 (tp30) cc_final: 0.7663 (tp30) REVERT: sA 1017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8623 (tp30) REVERT: tA 1117 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8594 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9157 (tp30) cc_final: 0.8753 (tp30) REVERT: vA 2117 GLU cc_start: 0.8940 (mm-30) cc_final: 0.8545 (mm-30) REVERT: R 6 GLU cc_start: 0.7840 (tm-30) cc_final: 0.7591 (tm-30) REVERT: R 17 GLU cc_start: 0.9057 (tp30) cc_final: 0.8705 (tp30) REVERT: wA 117 GLU cc_start: 0.8919 (mm-30) cc_final: 0.8483 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8105 (tp30) cc_final: 0.7848 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8737 (mmm-85) cc_final: 0.8295 (tpp80) REVERT: yA 1117 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8749 (mp0) REVERT: zA 2017 GLU cc_start: 0.9047 (tp30) cc_final: 0.8641 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8993 (mm-30) cc_final: 0.8640 (mm-30) REVERT: S 17 GLU cc_start: 0.9170 (tp30) cc_final: 0.8942 (tp30) REVERT: 1A 117 GLU cc_start: 0.9105 (mm-30) cc_final: 0.8652 (mm-30) REVERT: 3A 1117 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8523 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8192 (tp30) cc_final: 0.7755 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9069 (tp30) cc_final: 0.8686 (tp30) REVERT: 6A 106 GLU cc_start: 0.8358 (tm-30) cc_final: 0.7396 (tm-30) REVERT: 6A 110 ARG cc_start: 0.9198 (mtt180) cc_final: 0.8800 (mmm-85) REVERT: 8A 1117 GLU cc_start: 0.9048 (mm-30) cc_final: 0.8733 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.7900 (tm-30) cc_final: 0.7685 (tm-30) REVERT: AB 2117 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8688 (mm-30) REVERT: U 6 GLU cc_start: 0.8324 (tp30) cc_final: 0.8023 (mm-30) REVERT: BB 117 GLU cc_start: 0.8866 (mm-30) cc_final: 0.8588 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8170 (tp30) cc_final: 0.7845 (tm-30) REVERT: CB 1015 TYR cc_start: 0.9414 (t80) cc_final: 0.9210 (t80) REVERT: CB 1017 GLU cc_start: 0.9081 (tp30) cc_final: 0.8712 (tp30) REVERT: EB 2013 ARG cc_start: 0.8877 (ttm110) cc_final: 0.8666 (ttp-170) REVERT: EB 2017 GLU cc_start: 0.9003 (tp30) cc_final: 0.8569 (tp30) REVERT: FB 2117 GLU cc_start: 0.9014 (tp30) cc_final: 0.8769 (tp30) REVERT: V 17 GLU cc_start: 0.9007 (mm-30) cc_final: 0.8637 (tp30) REVERT: JB 2017 GLU cc_start: 0.9019 (tp30) cc_final: 0.8469 (tp30) REVERT: KB 2127 LYS cc_start: 0.8860 (ttpp) cc_final: 0.8584 (pttm) REVERT: W 17 GLU cc_start: 0.9176 (tp30) cc_final: 0.8765 (tp30) REVERT: W 24 GLU cc_start: 0.9130 (tm-30) cc_final: 0.8832 (tm-30) REVERT: LB 117 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8733 (mm-30) REVERT: LB 120 LYS cc_start: 0.9423 (tttt) cc_final: 0.8862 (tptm) REVERT: LB 124 GLU cc_start: 0.8856 (mm-30) cc_final: 0.8102 (mm-30) REVERT: MB 1015 TYR cc_start: 0.9542 (t80) cc_final: 0.9248 (t80) REVERT: MB 1017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8358 (tp30) REVERT: OB 2006 GLU cc_start: 0.8011 (tp30) cc_final: 0.7719 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9124 (tp30) cc_final: 0.8675 (tp30) REVERT: PB 2117 GLU cc_start: 0.9007 (mm-30) cc_final: 0.8662 (mm-30) REVERT: X 6 GLU cc_start: 0.8308 (tp30) cc_final: 0.7779 (tm-30) REVERT: X 17 GLU cc_start: 0.8930 (tp30) cc_final: 0.8713 (tp30) REVERT: RB 1017 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8557 (tp30) REVERT: SB 1110 ARG cc_start: 0.9181 (mtt180) cc_final: 0.8734 (tmt170) REVERT: TB 2006 GLU cc_start: 0.8214 (tp30) cc_final: 0.7244 (tm-30) REVERT: TB 2010 ARG cc_start: 0.8961 (mtt180) cc_final: 0.8279 (mpp80) REVERT: Y 17 GLU cc_start: 0.9095 (tp30) cc_final: 0.8806 (tp30) REVERT: Y 20 LYS cc_start: 0.9426 (ttmm) cc_final: 0.9145 (ttmm) REVERT: VB 117 GLU cc_start: 0.8926 (tp30) cc_final: 0.8643 (tp30) REVERT: VB 120 LYS cc_start: 0.9556 (tttt) cc_final: 0.8739 (mmtt) REVERT: VB 124 GLU cc_start: 0.8808 (mm-30) cc_final: 0.8460 (mm-30) REVERT: WB 1024 GLU cc_start: 0.9087 (tm-30) cc_final: 0.8729 (tm-30) REVERT: YB 2017 GLU cc_start: 0.9128 (tp30) cc_final: 0.8832 (tp30) REVERT: ZB 2117 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8548 (mm-30) REVERT: ZB 2120 LYS cc_start: 0.9644 (tttt) cc_final: 0.9410 (mptt) outliers start: 227 outliers final: 166 residues processed: 1402 average time/residue: 0.5057 time to fit residues: 1085.4960 Evaluate side-chains 1328 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 169 poor density : 1159 time to evaluate : 3.399 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ILE Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 112 LEU Chi-restraints excluded: chain b residue 1118 ILE Chi-restraints excluded: chain c residue 2004 ILE Chi-restraints excluded: chain c residue 2026 LEU Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 12 LEU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 111 ILE Chi-restraints excluded: chain e residue 124 GLU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2005 LEU Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain k residue 1025 ILE Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2018 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2112 LEU Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain p residue 1025 ILE Chi-restraints excluded: chain r residue 2019 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain u residue 1025 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain w residue 2025 ILE Chi-restraints excluded: chain w residue 2026 LEU Chi-restraints excluded: chain x residue 2124 GLU Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1025 ILE Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain H residue 25 ILE Chi-restraints excluded: chain 8 residue 112 LEU Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain I residue 12 LEU Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 25 ILE Chi-restraints excluded: chain EA residue 1025 ILE Chi-restraints excluded: chain EA residue 1026 LEU Chi-restraints excluded: chain GA residue 2012 LEU Chi-restraints excluded: chain GA residue 2025 ILE Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain KA residue 1118 ILE Chi-restraints excluded: chain LA residue 2004 ILE Chi-restraints excluded: chain K residue 4 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 25 ILE Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1018 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain PA residue 1124 GLU Chi-restraints excluded: chain QA residue 2004 ILE Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain TA residue 1025 ILE Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain ZA residue 1119 LEU Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain cA residue 118 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain eA residue 1124 GLU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1018 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 12 LEU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1012 LEU Chi-restraints excluded: chain nA residue 1018 ILE Chi-restraints excluded: chain nA residue 1025 ILE Chi-restraints excluded: chain nA residue 1026 LEU Chi-restraints excluded: chain pA residue 2018 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain qA residue 2112 LEU Chi-restraints excluded: chain Q residue 5 LEU Chi-restraints excluded: chain rA residue 118 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain zA residue 2004 ILE Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 25 ILE Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain 1A residue 118 ILE Chi-restraints excluded: chain 2A residue 1004 ILE Chi-restraints excluded: chain 2A residue 1025 ILE Chi-restraints excluded: chain 2A residue 1026 LEU Chi-restraints excluded: chain 3A residue 1118 ILE Chi-restraints excluded: chain 4A residue 2018 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 4A residue 2026 LEU Chi-restraints excluded: chain T residue 25 ILE Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 9A residue 2012 LEU Chi-restraints excluded: chain 9A residue 2026 LEU Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain DB residue 1124 GLU Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain FB residue 2124 GLU Chi-restraints excluded: chain IB residue 1117 GLU Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 26 LEU Chi-restraints excluded: chain MB residue 1018 ILE Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2025 ILE Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain PB residue 2111 ILE Chi-restraints excluded: chain X residue 4 ILE Chi-restraints excluded: chain SB residue 1118 ILE Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain VB residue 118 ILE Chi-restraints excluded: chain WB residue 1018 ILE Chi-restraints excluded: chain XB residue 1118 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 279 optimal weight: 2.9990 chunk 32 optimal weight: 10.0000 chunk 165 optimal weight: 4.9990 chunk 211 optimal weight: 9.9990 chunk 164 optimal weight: 1.9990 chunk 244 optimal weight: 0.0770 chunk 162 optimal weight: 10.0000 chunk 289 optimal weight: 0.9980 chunk 180 optimal weight: 0.9990 chunk 176 optimal weight: 4.9990 chunk 133 optimal weight: 2.9990 overall best weight: 1.4144 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 8 101 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8550 moved from start: 0.5142 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.041 34500 Z= 0.237 Angle : 0.690 9.464 46350 Z= 0.358 Chirality : 0.035 0.254 5550 Planarity : 0.003 0.026 6000 Dihedral : 3.125 13.190 4800 Min Nonbonded Distance : 2.209 Molprobity Statistics. All-atom Clashscore : 12.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 7.49 % Allowed : 36.38 % Favored : 56.13 % 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: 6.55 (0.10), residues: 4050 helix: 4.19 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HIS s2122 TYR 0.030 0.002 TYR B 15 ARG 0.005 0.000 ARGfA2013 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1549 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 236 poor density : 1313 time to evaluate : 3.938 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 GLU cc_start: 0.9064 (tp30) cc_final: 0.8698 (tp30) REVERT: Z 106 GLU cc_start: 0.8167 (tm-30) cc_final: 0.7920 (tm-30) REVERT: Z 110 ARG cc_start: 0.9302 (mtt180) cc_final: 0.9023 (mtt180) REVERT: Z 124 GLU cc_start: 0.9255 (mm-30) cc_final: 0.8833 (mm-30) REVERT: a 1006 GLU cc_start: 0.8013 (tp30) cc_final: 0.7574 (tm-30) REVERT: a 1010 ARG cc_start: 0.9027 (mtt180) cc_final: 0.8729 (mmm-85) REVERT: c 2006 GLU cc_start: 0.7402 (tm-30) cc_final: 0.7163 (tm-30) REVERT: c 2017 GLU cc_start: 0.9037 (tp30) cc_final: 0.8543 (tm-30) REVERT: B 17 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8763 (tp30) REVERT: e 117 GLU cc_start: 0.9029 (mm-30) cc_final: 0.8709 (mm-30) REVERT: e 120 LYS cc_start: 0.9601 (tttt) cc_final: 0.9367 (tptm) REVERT: f 1017 GLU cc_start: 0.9030 (tp30) cc_final: 0.8464 (tp30) REVERT: f 1024 GLU cc_start: 0.9006 (tm-30) cc_final: 0.8709 (tm-30) REVERT: h 2006 GLU cc_start: 0.7665 (tp30) cc_final: 0.7461 (tm-30) REVERT: h 2017 GLU cc_start: 0.8956 (tp30) cc_final: 0.8277 (tp30) REVERT: i 2117 GLU cc_start: 0.9062 (mm-30) cc_final: 0.8610 (mm-30) REVERT: C 10 ARG cc_start: 0.8532 (tpp80) cc_final: 0.8266 (mpp80) REVERT: C 15 TYR cc_start: 0.9494 (t80) cc_final: 0.9232 (t80) REVERT: C 17 GLU cc_start: 0.8959 (mm-30) cc_final: 0.8663 (tp30) REVERT: j 117 GLU cc_start: 0.8969 (mm-30) cc_final: 0.8680 (mm-30) REVERT: j 124 GLU cc_start: 0.9439 (mm-30) cc_final: 0.9169 (mm-30) REVERT: k 1017 GLU cc_start: 0.9028 (tp30) cc_final: 0.8605 (tp30) REVERT: m 2017 GLU cc_start: 0.9012 (tp30) cc_final: 0.8497 (tp30) REVERT: n 2117 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8484 (mm-30) REVERT: D 6 GLU cc_start: 0.8463 (mm-30) cc_final: 0.7537 (mm-30) REVERT: D 17 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8694 (tp30) REVERT: p 1006 GLU cc_start: 0.7836 (tm-30) cc_final: 0.7535 (tm-30) REVERT: p 1010 ARG cc_start: 0.8923 (mmm-85) cc_final: 0.8683 (mmm-85) REVERT: p 1017 GLU cc_start: 0.9087 (tp30) cc_final: 0.8758 (tp30) REVERT: q 1117 GLU cc_start: 0.8873 (mm-30) cc_final: 0.8659 (mm-30) REVERT: r 2006 GLU cc_start: 0.7945 (tm-30) cc_final: 0.7649 (tm-30) REVERT: r 2017 GLU cc_start: 0.9030 (tp30) cc_final: 0.8532 (tp30) REVERT: s 2117 GLU cc_start: 0.9023 (mm-30) cc_final: 0.8732 (mm-30) REVERT: E 6 GLU cc_start: 0.7926 (tp30) cc_final: 0.7565 (tm-30) REVERT: E 17 GLU cc_start: 0.9053 (tp30) cc_final: 0.8628 (tp30) REVERT: t 120 LYS cc_start: 0.9565 (tttt) cc_final: 0.9139 (ttpt) REVERT: t 124 GLU cc_start: 0.8798 (mm-30) cc_final: 0.8289 (mm-30) REVERT: u 1017 GLU cc_start: 0.9152 (tp30) cc_final: 0.8758 (tp30) REVERT: v 1117 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8705 (mm-30) REVERT: v 1124 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8606 (mm-30) REVERT: w 2017 GLU cc_start: 0.9003 (tp30) cc_final: 0.8531 (tp30) REVERT: F 10 ARG cc_start: 0.8481 (mmm-85) cc_final: 0.8126 (tpp80) REVERT: F 17 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8538 (tp30) REVERT: y 117 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8494 (mm-30) REVERT: z 1006 GLU cc_start: 0.7338 (tm-30) cc_final: 0.6964 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9101 (tp30) cc_final: 0.8838 (tp30) REVERT: 0 1120 LYS cc_start: 0.9646 (tttt) cc_final: 0.9431 (tptm) REVERT: 1 2006 GLU cc_start: 0.8363 (mm-30) cc_final: 0.6557 (mm-30) REVERT: 1 2012 LEU cc_start: 0.9682 (OUTLIER) cc_final: 0.9425 (mm) REVERT: 2 2106 GLU cc_start: 0.8240 (tm-30) cc_final: 0.7436 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9053 (mtt180) cc_final: 0.8536 (mtt180) REVERT: G 6 GLU cc_start: 0.8112 (tp30) cc_final: 0.7882 (mm-30) REVERT: G 17 GLU cc_start: 0.8911 (mm-30) cc_final: 0.8510 (tp30) REVERT: 3 117 GLU cc_start: 0.8926 (mm-30) cc_final: 0.8561 (mm-30) REVERT: 3 120 LYS cc_start: 0.9386 (tptm) cc_final: 0.8984 (ttpt) REVERT: 3 124 GLU cc_start: 0.9122 (mm-30) cc_final: 0.8721 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8012 (tp30) cc_final: 0.7460 (tp30) REVERT: 4 1017 GLU cc_start: 0.9116 (tp30) cc_final: 0.8625 (tp30) REVERT: 5 1117 GLU cc_start: 0.8943 (mm-30) cc_final: 0.8626 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9058 (tp30) cc_final: 0.8419 (tp30) REVERT: 7 2117 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8692 (mm-30) REVERT: H 6 GLU cc_start: 0.8137 (tp30) cc_final: 0.7845 (tm-30) REVERT: H 17 GLU cc_start: 0.9011 (mm-30) cc_final: 0.8546 (tp30) REVERT: 9 1006 GLU cc_start: 0.7719 (tm-30) cc_final: 0.7466 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8673 (tp30) REVERT: BA 2010 ARG cc_start: 0.8585 (mmm-85) cc_final: 0.8184 (mmm-85) REVERT: BA 2017 GLU cc_start: 0.9109 (tp30) cc_final: 0.8473 (tp30) REVERT: CA 2117 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8724 (mm-30) REVERT: I 6 GLU cc_start: 0.7897 (tm-30) cc_final: 0.7602 (tm-30) REVERT: I 17 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8702 (tp30) REVERT: DA 117 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8678 (mm-30) REVERT: DA 124 GLU cc_start: 0.9385 (mm-30) cc_final: 0.9181 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9026 (tp30) cc_final: 0.8559 (tp30) REVERT: FA 1117 GLU cc_start: 0.9159 (mm-30) cc_final: 0.8736 (mm-30) REVERT: FA 1124 GLU cc_start: 0.9240 (mm-30) cc_final: 0.8917 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8104 (tp30) cc_final: 0.7813 (tm-30) REVERT: J 12 LEU cc_start: 0.9653 (OUTLIER) cc_final: 0.9401 (mm) REVERT: J 17 GLU cc_start: 0.9004 (mm-30) cc_final: 0.8598 (tp30) REVERT: IA 117 GLU cc_start: 0.9068 (mm-30) cc_final: 0.8764 (mm-30) REVERT: JA 1006 GLU cc_start: 0.7679 (tm-30) cc_final: 0.7271 (tm-30) REVERT: JA 1010 ARG cc_start: 0.8857 (mmm-85) cc_final: 0.8566 (tpp80) REVERT: JA 1017 GLU cc_start: 0.8907 (tp30) cc_final: 0.8399 (tp30) REVERT: LA 2017 GLU cc_start: 0.9216 (tp30) cc_final: 0.8648 (tp30) REVERT: LA 2024 GLU cc_start: 0.9221 (tp30) cc_final: 0.8910 (tp30) REVERT: MA 2106 GLU cc_start: 0.8229 (tm-30) cc_final: 0.7753 (tm-30) REVERT: MA 2110 ARG cc_start: 0.9282 (mtt180) cc_final: 0.9079 (mmm-85) REVERT: MA 2117 GLU cc_start: 0.8947 (mm-30) cc_final: 0.8683 (mm-30) REVERT: K 6 GLU cc_start: 0.8483 (mm-30) cc_final: 0.8262 (mm-30) REVERT: K 17 GLU cc_start: 0.9029 (tp30) cc_final: 0.8823 (tp30) REVERT: NA 120 LYS cc_start: 0.9590 (tttt) cc_final: 0.9354 (tptm) REVERT: OA 1006 GLU cc_start: 0.8120 (tp30) cc_final: 0.7794 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9104 (tp30) cc_final: 0.8689 (tp30) REVERT: PA 1113 ARG cc_start: 0.9022 (mtt180) cc_final: 0.8701 (mtm-85) REVERT: PA 1117 GLU cc_start: 0.8711 (mm-30) cc_final: 0.8358 (mm-30) REVERT: QA 2006 GLU cc_start: 0.7950 (tm-30) cc_final: 0.7499 (tm-30) REVERT: QA 2010 ARG cc_start: 0.8931 (mmm-85) cc_final: 0.8574 (tpp80) REVERT: QA 2017 GLU cc_start: 0.9121 (tp30) cc_final: 0.8705 (tp30) REVERT: L 10 ARG cc_start: 0.8658 (mmm-85) cc_final: 0.8398 (mmm-85) REVERT: L 17 GLU cc_start: 0.8900 (mm-30) cc_final: 0.8554 (tp30) REVERT: SA 117 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8458 (mm-30) REVERT: UA 1117 GLU cc_start: 0.9084 (mm-30) cc_final: 0.8726 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9380 (tttt) cc_final: 0.9155 (ttpt) REVERT: UA 1124 GLU cc_start: 0.8609 (mm-30) cc_final: 0.8383 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8806 (tp30) REVERT: WA 2120 LYS cc_start: 0.9576 (tttt) cc_final: 0.8863 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9135 (mm-30) cc_final: 0.8697 (mm-30) REVERT: M 6 GLU cc_start: 0.7695 (tm-30) cc_final: 0.7004 (tm-30) REVERT: M 10 ARG cc_start: 0.8722 (mmm-85) cc_final: 0.8214 (mmm-85) REVERT: M 17 GLU cc_start: 0.9041 (mm-30) cc_final: 0.8765 (tp30) REVERT: XA 106 GLU cc_start: 0.8121 (tm-30) cc_final: 0.7831 (tm-30) REVERT: XA 117 GLU cc_start: 0.9024 (mm-30) cc_final: 0.8640 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9190 (tp30) cc_final: 0.8650 (tp30) REVERT: ZA 1117 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8565 (mm-30) REVERT: ZA 1124 GLU cc_start: 0.9223 (mm-30) cc_final: 0.8944 (mt-10) REVERT: aA 2006 GLU cc_start: 0.7755 (tm-30) cc_final: 0.6623 (tm-30) REVERT: aA 2010 ARG cc_start: 0.8732 (mmm-85) cc_final: 0.8107 (mpp80) REVERT: aA 2017 GLU cc_start: 0.9015 (tp30) cc_final: 0.8653 (tp30) REVERT: N 6 GLU cc_start: 0.8153 (tp30) cc_final: 0.7812 (tm-30) REVERT: N 17 GLU cc_start: 0.9049 (tp30) cc_final: 0.8679 (tp30) REVERT: cA 117 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8495 (mm-30) REVERT: cA 124 GLU cc_start: 0.9313 (OUTLIER) cc_final: 0.9007 (mm-30) REVERT: dA 1006 GLU cc_start: 0.7919 (tp30) cc_final: 0.7552 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8925 (mmm-85) cc_final: 0.8413 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.8989 (tp30) cc_final: 0.8490 (tp30) REVERT: fA 2017 GLU cc_start: 0.8984 (tp30) cc_final: 0.8479 (tm-30) REVERT: gA 2117 GLU cc_start: 0.8767 (mm-30) cc_final: 0.8553 (mm-30) REVERT: O 6 GLU cc_start: 0.7591 (tm-30) cc_final: 0.7350 (tm-30) REVERT: O 17 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8629 (tp30) REVERT: hA 117 GLU cc_start: 0.9094 (tp30) cc_final: 0.8811 (tp30) REVERT: hA 124 GLU cc_start: 0.9179 (mm-30) cc_final: 0.8784 (mm-30) REVERT: jA 1117 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8701 (mm-30) REVERT: lA 2106 GLU cc_start: 0.8618 (tm-30) cc_final: 0.8350 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8715 (mm-30) cc_final: 0.8347 (mm-30) REVERT: P 6 GLU cc_start: 0.7627 (tm-30) cc_final: 0.7393 (tm-30) REVERT: P 17 GLU cc_start: 0.9108 (tp30) cc_final: 0.8735 (tp30) REVERT: mA 117 GLU cc_start: 0.8774 (mp0) cc_final: 0.8355 (mm-30) REVERT: nA 1006 GLU cc_start: 0.8476 (mm-30) cc_final: 0.7634 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9037 (tp30) cc_final: 0.8635 (tp30) REVERT: Q 17 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8554 (tp30) REVERT: rA 110 ARG cc_start: 0.9425 (mtt180) cc_final: 0.9155 (mmm-85) REVERT: sA 1006 GLU cc_start: 0.8017 (tp30) cc_final: 0.7561 (tp30) REVERT: sA 1017 GLU cc_start: 0.9047 (tp30) cc_final: 0.8598 (tp30) REVERT: tA 1117 GLU cc_start: 0.8925 (mm-30) cc_final: 0.8547 (mm-30) REVERT: uA 2006 GLU cc_start: 0.8704 (mm-30) cc_final: 0.8263 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9099 (tp30) cc_final: 0.8744 (tp30) REVERT: vA 2117 GLU cc_start: 0.8884 (mm-30) cc_final: 0.8525 (mm-30) REVERT: R 6 GLU cc_start: 0.7798 (tm-30) cc_final: 0.7475 (tm-30) REVERT: R 17 GLU cc_start: 0.9025 (tp30) cc_final: 0.8641 (tp30) REVERT: wA 117 GLU cc_start: 0.8954 (mm-30) cc_final: 0.8601 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8044 (tp30) cc_final: 0.7804 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8741 (mmm-85) cc_final: 0.8308 (tpp80) REVERT: yA 1117 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8730 (mp0) REVERT: zA 2017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8668 (tp30) REVERT: 0A 2117 GLU cc_start: 0.9003 (mm-30) cc_final: 0.8643 (mm-30) REVERT: 1A 117 GLU cc_start: 0.9106 (mm-30) cc_final: 0.8678 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8411 (tp30) cc_final: 0.8072 (mm-30) REVERT: 3A 1117 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8557 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8152 (tp30) cc_final: 0.7813 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8680 (tp30) REVERT: 7A 1020 LYS cc_start: 0.9444 (ttmm) cc_final: 0.9200 (ttmm) REVERT: 8A 1117 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8678 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.7926 (tm-30) cc_final: 0.7696 (tm-30) REVERT: 9A 2017 GLU cc_start: 0.9047 (tp30) cc_final: 0.8671 (tp30) REVERT: AB 2117 GLU cc_start: 0.8993 (mm-30) cc_final: 0.8667 (mm-30) REVERT: U 6 GLU cc_start: 0.8267 (tp30) cc_final: 0.8001 (mm-30) REVERT: BB 110 ARG cc_start: 0.9221 (mtt180) cc_final: 0.8787 (mmm-85) REVERT: BB 117 GLU cc_start: 0.8856 (mm-30) cc_final: 0.8590 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8157 (tp30) cc_final: 0.7862 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9068 (tp30) cc_final: 0.8651 (tp30) REVERT: EB 2013 ARG cc_start: 0.8869 (ttm110) cc_final: 0.8644 (ttp-110) REVERT: EB 2017 GLU cc_start: 0.8988 (tp30) cc_final: 0.8534 (tp30) REVERT: FB 2106 GLU cc_start: 0.8225 (tm-30) cc_final: 0.7950 (tm-30) REVERT: FB 2117 GLU cc_start: 0.9001 (tp30) cc_final: 0.8756 (tp30) REVERT: V 17 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8576 (tp30) REVERT: HB 1017 GLU cc_start: 0.8938 (tp30) cc_final: 0.8727 (tp30) REVERT: JB 2006 GLU cc_start: 0.7882 (tm-30) cc_final: 0.7532 (tm-30) REVERT: JB 2010 ARG cc_start: 0.8694 (mmm-85) cc_final: 0.8253 (mmm-85) REVERT: JB 2017 GLU cc_start: 0.8973 (tp30) cc_final: 0.8454 (tp30) REVERT: W 17 GLU cc_start: 0.9125 (tp30) cc_final: 0.8554 (tp30) REVERT: W 24 GLU cc_start: 0.9249 (tm-30) cc_final: 0.8855 (tm-30) REVERT: LB 117 GLU cc_start: 0.8947 (mm-30) cc_final: 0.8688 (mm-30) REVERT: LB 120 LYS cc_start: 0.9429 (tttt) cc_final: 0.8819 (tptm) REVERT: LB 124 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8091 (mm-30) REVERT: MB 1006 GLU cc_start: 0.7901 (tm-30) cc_final: 0.7103 (tm-30) REVERT: MB 1010 ARG cc_start: 0.8876 (OUTLIER) cc_final: 0.8220 (mpp80) REVERT: MB 1017 GLU cc_start: 0.9065 (tp30) cc_final: 0.8437 (tp30) REVERT: OB 2006 GLU cc_start: 0.7972 (tp30) cc_final: 0.7758 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9126 (tp30) cc_final: 0.8575 (tp30) REVERT: PB 2117 GLU cc_start: 0.8943 (mm-30) cc_final: 0.8487 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9298 (mm-30) cc_final: 0.8894 (mm-30) REVERT: X 6 GLU cc_start: 0.8295 (tp30) cc_final: 0.7778 (tm-30) REVERT: X 17 GLU cc_start: 0.8887 (tp30) cc_final: 0.8679 (tp30) REVERT: RB 1017 GLU cc_start: 0.9027 (mm-30) cc_final: 0.8815 (tm-30) REVERT: SB 1110 ARG cc_start: 0.9175 (mtt180) cc_final: 0.8747 (tmt170) REVERT: TB 2006 GLU cc_start: 0.8199 (tp30) cc_final: 0.7284 (tm-30) REVERT: TB 2010 ARG cc_start: 0.8946 (mtt180) cc_final: 0.8428 (mpp80) REVERT: Y 17 GLU cc_start: 0.9080 (tp30) cc_final: 0.8801 (tp30) REVERT: Y 20 LYS cc_start: 0.9460 (ttmm) cc_final: 0.9141 (ttmm) REVERT: VB 117 GLU cc_start: 0.8907 (tp30) cc_final: 0.8651 (tp30) REVERT: VB 120 LYS cc_start: 0.9564 (tttt) cc_final: 0.9330 (mmtt) REVERT: WB 1024 GLU cc_start: 0.9083 (tm-30) cc_final: 0.8682 (tm-30) REVERT: YB 2013 ARG cc_start: 0.9265 (tpp80) cc_final: 0.9054 (tpp80) REVERT: YB 2017 GLU cc_start: 0.9095 (tp30) cc_final: 0.8730 (tp30) REVERT: ZB 2117 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8560 (mm-30) REVERT: ZB 2120 LYS cc_start: 0.9651 (tttt) cc_final: 0.9418 (mptt) outliers start: 236 outliers final: 158 residues processed: 1413 average time/residue: 0.5281 time to fit residues: 1136.2876 Evaluate side-chains 1318 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 162 poor density : 1156 time to evaluate : 3.991 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain Z residue 111 ILE Chi-restraints excluded: chain Z residue 112 LEU Chi-restraints excluded: chain b residue 1118 ILE Chi-restraints excluded: chain c residue 2004 ILE Chi-restraints excluded: chain c residue 2026 LEU Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 111 ILE Chi-restraints excluded: chain e residue 124 GLU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1025 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2018 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2112 LEU Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 18 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain o residue 118 ILE Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain p residue 1025 ILE Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain w residue 2026 LEU Chi-restraints excluded: chain x residue 2124 GLU Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain H residue 18 ILE Chi-restraints excluded: chain 8 residue 112 LEU Chi-restraints excluded: chain 9 residue 1025 ILE Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain I residue 12 LEU Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 25 ILE Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain EA residue 1026 LEU Chi-restraints excluded: chain GA residue 2025 ILE Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain LA residue 2004 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1004 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain PA residue 1110 ARG Chi-restraints excluded: chain PA residue 1124 GLU Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain TA residue 1019 LEU Chi-restraints excluded: chain TA residue 1025 ILE Chi-restraints excluded: chain UA residue 1119 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 26 LEU Chi-restraints excluded: chain YA residue 1025 ILE Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain ZA residue 1119 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain cA residue 118 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 12 LEU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1012 LEU Chi-restraints excluded: chain nA residue 1018 ILE Chi-restraints excluded: chain nA residue 1026 LEU Chi-restraints excluded: chain pA residue 2018 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain qA residue 2112 LEU Chi-restraints excluded: chain Q residue 5 LEU Chi-restraints excluded: chain rA residue 118 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain xA residue 1025 ILE Chi-restraints excluded: chain zA residue 2004 ILE Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 25 ILE Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain 1A residue 118 ILE Chi-restraints excluded: chain 2A residue 1026 LEU Chi-restraints excluded: chain 3A residue 1118 ILE Chi-restraints excluded: chain 4A residue 2018 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 4A residue 2026 LEU Chi-restraints excluded: chain 5A residue 2119 LEU Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 9A residue 2018 ILE Chi-restraints excluded: chain 9A residue 2026 LEU Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain HB residue 1018 ILE Chi-restraints excluded: chain HB residue 1019 LEU Chi-restraints excluded: chain IB residue 1117 GLU Chi-restraints excluded: chain JB residue 2018 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 18 ILE Chi-restraints excluded: chain MB residue 1010 ARG Chi-restraints excluded: chain MB residue 1018 ILE Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2025 ILE Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain PB residue 2111 ILE Chi-restraints excluded: chain X residue 4 ILE Chi-restraints excluded: chain RB residue 1026 LEU Chi-restraints excluded: chain SB residue 1118 ILE Chi-restraints excluded: chain TB residue 2018 ILE Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain VB residue 118 ILE Chi-restraints excluded: chain XB residue 1118 ILE Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 178 optimal weight: 9.9990 chunk 115 optimal weight: 1.9990 chunk 172 optimal weight: 4.9990 chunk 87 optimal weight: 7.9990 chunk 56 optimal weight: 10.0000 chunk 183 optimal weight: 2.9990 chunk 196 optimal weight: 5.9990 chunk 142 optimal weight: 7.9990 chunk 26 optimal weight: 6.9990 chunk 227 optimal weight: 5.9990 chunk 263 optimal weight: 4.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: GB 101 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8612 moved from start: 0.5141 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.055 34500 Z= 0.305 Angle : 0.737 8.844 46350 Z= 0.386 Chirality : 0.037 0.331 5550 Planarity : 0.003 0.032 6000 Dihedral : 3.045 13.268 4800 Min Nonbonded Distance : 2.114 Molprobity Statistics. All-atom Clashscore : 13.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 7.97 % Allowed : 38.13 % Favored : 53.90 % 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: 6.25 (0.10), residues: 4050 helix: 4.01 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISIA 122 TYR 0.043 0.003 TYR f1015 ARG 0.007 0.000 ARG Y 13 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1427 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 251 poor density : 1176 time to evaluate : 4.071 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 GLU cc_start: 0.8203 (mm-30) cc_final: 0.7780 (mm-30) REVERT: A 17 GLU cc_start: 0.9066 (tp30) cc_final: 0.8743 (tp30) REVERT: Z 124 GLU cc_start: 0.9251 (mm-30) cc_final: 0.8849 (mm-30) REVERT: a 1006 GLU cc_start: 0.8150 (tp30) cc_final: 0.7723 (tm-30) REVERT: a 1010 ARG cc_start: 0.9088 (mtt180) cc_final: 0.8728 (tpp80) REVERT: a 1017 GLU cc_start: 0.9135 (tp30) cc_final: 0.8894 (tp30) REVERT: c 2006 GLU cc_start: 0.7474 (tm-30) cc_final: 0.6644 (tm-30) REVERT: c 2010 ARG cc_start: 0.8296 (ptp-110) cc_final: 0.7595 (ptm160) REVERT: c 2017 GLU cc_start: 0.9048 (tp30) cc_final: 0.8545 (tm-30) REVERT: e 117 GLU cc_start: 0.9070 (mm-30) cc_final: 0.8720 (mm-30) REVERT: e 120 LYS cc_start: 0.9591 (tttt) cc_final: 0.9310 (tptm) REVERT: f 1017 GLU cc_start: 0.9048 (tp30) cc_final: 0.8460 (tp30) REVERT: f 1024 GLU cc_start: 0.8966 (tm-30) cc_final: 0.8357 (tm-30) REVERT: h 2006 GLU cc_start: 0.7778 (tp30) cc_final: 0.7551 (tm-30) REVERT: h 2017 GLU cc_start: 0.9025 (tp30) cc_final: 0.8383 (tp30) REVERT: i 2117 GLU cc_start: 0.9083 (mm-30) cc_final: 0.8663 (mm-30) REVERT: C 10 ARG cc_start: 0.8564 (tpp80) cc_final: 0.8304 (mpp80) REVERT: C 15 TYR cc_start: 0.9548 (t80) cc_final: 0.9286 (t80) REVERT: C 17 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8646 (tp30) REVERT: j 117 GLU cc_start: 0.9027 (mm-30) cc_final: 0.8765 (mm-30) REVERT: j 124 GLU cc_start: 0.9449 (mm-30) cc_final: 0.9206 (mm-30) REVERT: k 1017 GLU cc_start: 0.9087 (tp30) cc_final: 0.8680 (tp30) REVERT: m 2017 GLU cc_start: 0.9045 (tp30) cc_final: 0.8502 (tp30) REVERT: n 2117 GLU cc_start: 0.8926 (mm-30) cc_final: 0.8537 (mm-30) REVERT: D 17 GLU cc_start: 0.9149 (mm-30) cc_final: 0.8753 (tp30) REVERT: p 1006 GLU cc_start: 0.7911 (tm-30) cc_final: 0.7656 (tm-30) REVERT: p 1017 GLU cc_start: 0.9122 (tp30) cc_final: 0.8748 (tp30) REVERT: q 1117 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8672 (mm-30) REVERT: r 2006 GLU cc_start: 0.8016 (tm-30) cc_final: 0.7743 (tm-30) REVERT: r 2017 GLU cc_start: 0.9040 (tp30) cc_final: 0.8550 (tp30) REVERT: s 2117 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8763 (mm-30) REVERT: E 6 GLU cc_start: 0.8031 (tp30) cc_final: 0.7692 (tm-30) REVERT: E 17 GLU cc_start: 0.9080 (tp30) cc_final: 0.8612 (tp30) REVERT: t 120 LYS cc_start: 0.9501 (tttt) cc_final: 0.9021 (ttpt) REVERT: t 124 GLU cc_start: 0.8883 (mm-30) cc_final: 0.8318 (mm-30) REVERT: u 1017 GLU cc_start: 0.9077 (tp30) cc_final: 0.8467 (tp30) REVERT: v 1117 GLU cc_start: 0.9043 (mm-30) cc_final: 0.8721 (mm-30) REVERT: v 1124 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8525 (mm-30) REVERT: w 2017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8508 (tp30) REVERT: F 17 GLU cc_start: 0.9084 (mm-30) cc_final: 0.8560 (tp30) REVERT: y 117 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8499 (mm-30) REVERT: z 1006 GLU cc_start: 0.7459 (tm-30) cc_final: 0.6667 (tm-30) REVERT: z 1010 ARG cc_start: 0.8805 (mmm-85) cc_final: 0.8259 (mmm-85) REVERT: 0 1117 GLU cc_start: 0.9133 (tp30) cc_final: 0.8865 (tp30) REVERT: 0 1120 LYS cc_start: 0.9629 (tttt) cc_final: 0.9415 (tptm) REVERT: 1 2012 LEU cc_start: 0.9751 (OUTLIER) cc_final: 0.9452 (mm) REVERT: 2 2106 GLU cc_start: 0.8289 (tm-30) cc_final: 0.7572 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9112 (mtt180) cc_final: 0.8589 (mtt180) REVERT: G 6 GLU cc_start: 0.8221 (tp30) cc_final: 0.7858 (mm-30) REVERT: G 17 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8573 (tp30) REVERT: 3 117 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8622 (mm-30) REVERT: 3 120 LYS cc_start: 0.9365 (tptm) cc_final: 0.8919 (ttpt) REVERT: 3 124 GLU cc_start: 0.9136 (mm-30) cc_final: 0.8821 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8175 (tp30) cc_final: 0.7789 (tm-30) REVERT: 4 1017 GLU cc_start: 0.9111 (tp30) cc_final: 0.8621 (tp30) REVERT: 5 1117 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8686 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9107 (tp30) cc_final: 0.8495 (tp30) REVERT: 7 2117 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8733 (mm-30) REVERT: H 6 GLU cc_start: 0.8084 (tp30) cc_final: 0.7856 (tm-30) REVERT: H 17 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8534 (tp30) REVERT: 9 1006 GLU cc_start: 0.7794 (tm-30) cc_final: 0.7550 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9109 (tp30) cc_final: 0.8676 (tp30) REVERT: BA 2010 ARG cc_start: 0.8539 (mmm-85) cc_final: 0.8029 (mmm-85) REVERT: BA 2017 GLU cc_start: 0.9133 (tp30) cc_final: 0.8604 (tp30) REVERT: CA 2117 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8785 (mm-30) REVERT: I 6 GLU cc_start: 0.7982 (tm-30) cc_final: 0.7666 (tm-30) REVERT: I 17 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8746 (tp30) REVERT: DA 117 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8689 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9082 (tp30) cc_final: 0.8729 (tp30) REVERT: FA 1117 GLU cc_start: 0.9182 (mm-30) cc_final: 0.8739 (mm-30) REVERT: FA 1124 GLU cc_start: 0.9239 (mm-30) cc_final: 0.8917 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8132 (tp30) cc_final: 0.7867 (tm-30) REVERT: J 12 LEU cc_start: 0.9691 (OUTLIER) cc_final: 0.9444 (mm) REVERT: J 17 GLU cc_start: 0.9087 (mm-30) cc_final: 0.8571 (tp30) REVERT: IA 117 GLU cc_start: 0.9100 (mm-30) cc_final: 0.8811 (mm-30) REVERT: JA 1006 GLU cc_start: 0.7795 (tm-30) cc_final: 0.7434 (tm-30) REVERT: JA 1010 ARG cc_start: 0.8844 (mmm-85) cc_final: 0.8557 (tpp80) REVERT: JA 1017 GLU cc_start: 0.8994 (tp30) cc_final: 0.8514 (tp30) REVERT: LA 2006 GLU cc_start: 0.7797 (tm-30) cc_final: 0.7434 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9156 (tp30) cc_final: 0.8661 (tp30) REVERT: LA 2024 GLU cc_start: 0.9195 (tp30) cc_final: 0.8921 (tp30) REVERT: MA 2106 GLU cc_start: 0.8236 (tm-30) cc_final: 0.7411 (tm-30) REVERT: MA 2110 ARG cc_start: 0.9259 (mtt180) cc_final: 0.8978 (mmm-85) REVERT: MA 2117 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8725 (mm-30) REVERT: K 17 GLU cc_start: 0.9087 (tp30) cc_final: 0.8677 (tp30) REVERT: NA 120 LYS cc_start: 0.9600 (tttt) cc_final: 0.9374 (tptm) REVERT: OA 1006 GLU cc_start: 0.8220 (tp30) cc_final: 0.7893 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9142 (tp30) cc_final: 0.8694 (tp30) REVERT: PA 1117 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8377 (mm-30) REVERT: QA 2006 GLU cc_start: 0.7983 (tm-30) cc_final: 0.7743 (tm-30) REVERT: QA 2017 GLU cc_start: 0.9139 (tp30) cc_final: 0.8711 (tp30) REVERT: L 17 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8514 (tp30) REVERT: SA 117 GLU cc_start: 0.9029 (mm-30) cc_final: 0.8500 (mm-30) REVERT: UA 1117 GLU cc_start: 0.9112 (mm-30) cc_final: 0.8795 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9373 (tttt) cc_final: 0.9071 (ttpt) REVERT: UA 1124 GLU cc_start: 0.8730 (mm-30) cc_final: 0.8372 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9046 (tp30) cc_final: 0.8782 (tp30) REVERT: WA 2120 LYS cc_start: 0.9565 (tttt) cc_final: 0.9233 (tptm) REVERT: WA 2124 GLU cc_start: 0.9153 (mm-30) cc_final: 0.8891 (mm-30) REVERT: M 15 TYR cc_start: 0.9352 (t80) cc_final: 0.9011 (t80) REVERT: M 17 GLU cc_start: 0.9085 (mm-30) cc_final: 0.8724 (tp30) REVERT: XA 117 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8736 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9218 (tp30) cc_final: 0.8736 (tp30) REVERT: ZA 1112 LEU cc_start: 0.9662 (OUTLIER) cc_final: 0.9420 (mm) REVERT: ZA 1117 GLU cc_start: 0.9079 (mm-30) cc_final: 0.8623 (mm-30) REVERT: aA 2006 GLU cc_start: 0.7786 (tm-30) cc_final: 0.6639 (tm-30) REVERT: aA 2010 ARG cc_start: 0.8771 (mmm-85) cc_final: 0.8102 (mpp80) REVERT: aA 2017 GLU cc_start: 0.9021 (tp30) cc_final: 0.8396 (tp30) REVERT: N 6 GLU cc_start: 0.8259 (tp30) cc_final: 0.7910 (tm-30) REVERT: N 17 GLU cc_start: 0.9103 (tp30) cc_final: 0.8794 (tp30) REVERT: cA 117 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8550 (mm-30) REVERT: cA 124 GLU cc_start: 0.9291 (OUTLIER) cc_final: 0.8944 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8050 (tp30) cc_final: 0.7849 (tm-30) REVERT: dA 1017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8675 (tp30) REVERT: fA 2006 GLU cc_start: 0.8408 (mm-30) cc_final: 0.7951 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9017 (tp30) cc_final: 0.8533 (tm-30) REVERT: O 6 GLU cc_start: 0.7691 (tm-30) cc_final: 0.7410 (tm-30) REVERT: O 17 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8576 (tp30) REVERT: hA 117 GLU cc_start: 0.9153 (tp30) cc_final: 0.8858 (tp30) REVERT: hA 120 LYS cc_start: 0.9602 (ttpt) cc_final: 0.8913 (ttpt) REVERT: hA 124 GLU cc_start: 0.9184 (mm-30) cc_final: 0.8772 (mm-30) REVERT: jA 1117 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8722 (mm-30) REVERT: lA 2106 GLU cc_start: 0.8581 (tm-30) cc_final: 0.8326 (tm-30) REVERT: P 6 GLU cc_start: 0.7774 (tm-30) cc_final: 0.7540 (tm-30) REVERT: P 17 GLU cc_start: 0.9117 (tp30) cc_final: 0.8893 (tp30) REVERT: mA 117 GLU cc_start: 0.8809 (mp0) cc_final: 0.8392 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9039 (tp30) cc_final: 0.8606 (tp30) REVERT: Q 17 GLU cc_start: 0.9084 (mm-30) cc_final: 0.8636 (tp30) REVERT: rA 110 ARG cc_start: 0.9454 (mtt180) cc_final: 0.9175 (mmm-85) REVERT: sA 1006 GLU cc_start: 0.8165 (tp30) cc_final: 0.7768 (tp30) REVERT: sA 1017 GLU cc_start: 0.9078 (tp30) cc_final: 0.8637 (tp30) REVERT: tA 1117 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8607 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9120 (tp30) cc_final: 0.8777 (tp30) REVERT: vA 2117 GLU cc_start: 0.8939 (mm-30) cc_final: 0.8564 (mm-30) REVERT: R 6 GLU cc_start: 0.7872 (tm-30) cc_final: 0.7553 (tm-30) REVERT: R 17 GLU cc_start: 0.9049 (tp30) cc_final: 0.8721 (tp30) REVERT: wA 117 GLU cc_start: 0.9047 (mm-30) cc_final: 0.8666 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8161 (tp30) cc_final: 0.7534 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8805 (mmm-85) cc_final: 0.8235 (tpp80) REVERT: yA 1117 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8640 (mm-30) REVERT: yA 1124 GLU cc_start: 0.8838 (mm-30) cc_final: 0.8446 (mp0) REVERT: zA 2017 GLU cc_start: 0.9126 (tp30) cc_final: 0.8683 (tp30) REVERT: 0A 2117 GLU cc_start: 0.9042 (mm-30) cc_final: 0.8675 (mm-30) REVERT: 1A 117 GLU cc_start: 0.9140 (mm-30) cc_final: 0.8701 (mm-30) REVERT: 3A 1117 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8600 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8240 (tp30) cc_final: 0.7859 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9076 (tp30) cc_final: 0.8656 (tp30) REVERT: 5A 2117 GLU cc_start: 0.9098 (mm-30) cc_final: 0.8876 (mm-30) REVERT: T 17 GLU cc_start: 0.9081 (tp30) cc_final: 0.8851 (tp30) REVERT: 7A 1020 LYS cc_start: 0.9480 (ttmm) cc_final: 0.9246 (ttmm) REVERT: 8A 1117 GLU cc_start: 0.9116 (mm-30) cc_final: 0.8776 (mm-30) REVERT: 9A 2017 GLU cc_start: 0.9078 (tp30) cc_final: 0.8663 (tp30) REVERT: AB 2117 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8693 (mm-30) REVERT: U 6 GLU cc_start: 0.8361 (tp30) cc_final: 0.7830 (tp30) REVERT: BB 110 ARG cc_start: 0.9203 (mtt180) cc_final: 0.8771 (mmm-85) REVERT: BB 117 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8631 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8246 (tp30) cc_final: 0.7980 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9012 (tp30) cc_final: 0.8700 (tp30) REVERT: EB 2013 ARG cc_start: 0.8880 (ttm110) cc_final: 0.8669 (ttp-110) REVERT: EB 2017 GLU cc_start: 0.9035 (tp30) cc_final: 0.8612 (tp30) REVERT: FB 2117 GLU cc_start: 0.8985 (tp30) cc_final: 0.8752 (tp30) REVERT: V 17 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8609 (tp30) REVERT: HB 1017 GLU cc_start: 0.8952 (tp30) cc_final: 0.8727 (tp30) REVERT: JB 2017 GLU cc_start: 0.9037 (tp30) cc_final: 0.8443 (tp30) REVERT: W 17 GLU cc_start: 0.9155 (tp30) cc_final: 0.8691 (tp30) REVERT: W 24 GLU cc_start: 0.9227 (tm-30) cc_final: 0.8886 (tm-30) REVERT: LB 120 LYS cc_start: 0.9416 (tttt) cc_final: 0.8826 (tptm) REVERT: LB 124 GLU cc_start: 0.8880 (mm-30) cc_final: 0.8205 (mm-30) REVERT: MB 1010 ARG cc_start: 0.8901 (OUTLIER) cc_final: 0.8242 (mpp80) REVERT: MB 1017 GLU cc_start: 0.9109 (tp30) cc_final: 0.8387 (tp30) REVERT: OB 2006 GLU cc_start: 0.8082 (tp30) cc_final: 0.7844 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9155 (tp30) cc_final: 0.8700 (tp30) REVERT: PB 2117 GLU cc_start: 0.8969 (mm-30) cc_final: 0.8526 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9294 (mm-30) cc_final: 0.8884 (mm-30) REVERT: X 6 GLU cc_start: 0.8367 (tp30) cc_final: 0.7882 (tm-30) REVERT: X 17 GLU cc_start: 0.8977 (tp30) cc_final: 0.8765 (tp30) REVERT: RB 1017 GLU cc_start: 0.9060 (mm-30) cc_final: 0.8618 (tp30) REVERT: SB 1110 ARG cc_start: 0.9197 (mtt180) cc_final: 0.8716 (tmt170) REVERT: TB 2006 GLU cc_start: 0.8327 (tp30) cc_final: 0.7406 (tm-30) REVERT: TB 2010 ARG cc_start: 0.8988 (mtt180) cc_final: 0.8427 (mpp80) REVERT: Y 20 LYS cc_start: 0.9502 (ttmm) cc_final: 0.9225 (ttmm) REVERT: VB 117 GLU cc_start: 0.8929 (tp30) cc_final: 0.8639 (tp30) REVERT: VB 120 LYS cc_start: 0.9700 (tttt) cc_final: 0.9346 (mmtt) REVERT: YB 2017 GLU cc_start: 0.9167 (tp30) cc_final: 0.8895 (tp30) REVERT: YB 2020 LYS cc_start: 0.9474 (ttmm) cc_final: 0.9271 (ttmm) REVERT: ZB 2117 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8585 (mm-30) outliers start: 251 outliers final: 184 residues processed: 1282 average time/residue: 0.5520 time to fit residues: 1086.1108 Evaluate side-chains 1289 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1100 time to evaluate : 4.211 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ILE Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain Z residue 112 LEU Chi-restraints excluded: chain a residue 1018 ILE Chi-restraints excluded: chain c residue 2004 ILE Chi-restraints excluded: chain c residue 2026 LEU Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain e residue 124 GLU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2018 ILE Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain C residue 18 ILE Chi-restraints excluded: chain k residue 1018 ILE Chi-restraints excluded: chain k residue 1025 ILE Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain p residue 1025 ILE Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 18 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain w residue 2026 LEU Chi-restraints excluded: chain x residue 2124 GLU Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 5 residue 1118 ILE Chi-restraints excluded: chain 6 residue 2018 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain 8 residue 112 LEU Chi-restraints excluded: chain 9 residue 1025 ILE Chi-restraints excluded: chain AA residue 1118 ILE Chi-restraints excluded: chain BA residue 2025 ILE Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain I residue 12 LEU Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 25 ILE Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain EA residue 1012 LEU Chi-restraints excluded: chain EA residue 1018 ILE Chi-restraints excluded: chain EA residue 1026 LEU Chi-restraints excluded: chain FA residue 1111 ILE Chi-restraints excluded: chain GA residue 2018 ILE Chi-restraints excluded: chain GA residue 2025 ILE Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 25 ILE Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain LA residue 2004 ILE Chi-restraints excluded: chain LA residue 2018 ILE Chi-restraints excluded: chain K residue 4 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1018 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain PA residue 1124 GLU Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain TA residue 1019 LEU Chi-restraints excluded: chain TA residue 1025 ILE Chi-restraints excluded: chain UA residue 1119 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 18 ILE Chi-restraints excluded: chain YA residue 1018 ILE Chi-restraints excluded: chain YA residue 1025 ILE Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain ZA residue 1119 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2025 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 18 ILE Chi-restraints excluded: chain cA residue 118 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1018 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1111 ILE Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 12 LEU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1012 LEU Chi-restraints excluded: chain nA residue 1018 ILE Chi-restraints excluded: chain pA residue 2018 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain qA residue 2112 LEU Chi-restraints excluded: chain Q residue 5 LEU Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain rA residue 118 ILE Chi-restraints excluded: chain sA residue 1018 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 2018 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 ILE Chi-restraints excluded: chain R residue 18 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain xA residue 1025 ILE Chi-restraints excluded: chain zA residue 2004 ILE Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 25 ILE Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain 1A residue 118 ILE Chi-restraints excluded: chain 2A residue 1026 LEU Chi-restraints excluded: chain 3A residue 1118 ILE Chi-restraints excluded: chain 4A residue 2018 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 4A residue 2026 LEU Chi-restraints excluded: chain 5A residue 2119 LEU Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 7A residue 1019 LEU Chi-restraints excluded: chain 7A residue 1025 ILE Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 8A residue 1111 ILE Chi-restraints excluded: chain 9A residue 2018 ILE Chi-restraints excluded: chain 9A residue 2026 LEU Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain U residue 18 ILE Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain V residue 18 ILE Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain HB residue 1018 ILE Chi-restraints excluded: chain HB residue 1025 ILE Chi-restraints excluded: chain IB residue 1118 ILE Chi-restraints excluded: chain JB residue 2018 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 18 ILE Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain MB residue 1010 ARG Chi-restraints excluded: chain MB residue 1018 ILE Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain X residue 4 ILE Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain RB residue 1025 ILE Chi-restraints excluded: chain RB residue 1026 LEU Chi-restraints excluded: chain SB residue 1118 ILE Chi-restraints excluded: chain TB residue 2018 ILE Chi-restraints excluded: chain TB residue 2025 ILE Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 19 LEU Chi-restraints excluded: chain VB residue 118 ILE Chi-restraints excluded: chain WB residue 1018 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2018 ILE Chi-restraints excluded: chain YB residue 2025 ILE Chi-restraints excluded: chain ZB residue 2112 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 277 optimal weight: 0.9990 chunk 252 optimal weight: 6.9990 chunk 269 optimal weight: 6.9990 chunk 276 optimal weight: 1.9990 chunk 162 optimal weight: 5.9990 chunk 117 optimal weight: 0.6980 chunk 211 optimal weight: 9.9990 chunk 82 optimal weight: 9.9990 chunk 243 optimal weight: 4.9990 chunk 254 optimal weight: 7.9990 chunk 268 optimal weight: 5.9990 overall best weight: 2.9388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** UA1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** lA2101 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8588 moved from start: 0.5284 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 34500 Z= 0.281 Angle : 0.773 9.504 46350 Z= 0.401 Chirality : 0.038 0.308 5550 Planarity : 0.003 0.032 6000 Dihedral : 3.091 14.278 4800 Min Nonbonded Distance : 2.099 Molprobity Statistics. All-atom Clashscore : 13.16 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 6.63 % Allowed : 40.10 % Favored : 53.27 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 6.15 (0.10), residues: 4050 helix: 3.94 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.000 HISKB2122 TYR 0.027 0.002 TYR A 15 ARG 0.007 0.000 ARG Y 13 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1397 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 209 poor density : 1188 time to evaluate : 4.238 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 GLU cc_start: 0.8242 (mm-30) cc_final: 0.7824 (mm-30) REVERT: A 17 GLU cc_start: 0.9071 (tp30) cc_final: 0.8696 (tp30) REVERT: Z 110 ARG cc_start: 0.9277 (mtt180) cc_final: 0.8932 (mmm-85) REVERT: Z 124 GLU cc_start: 0.9210 (mm-30) cc_final: 0.8819 (mm-30) REVERT: a 1006 GLU cc_start: 0.8076 (tp30) cc_final: 0.7666 (tm-30) REVERT: a 1010 ARG cc_start: 0.9019 (mtt180) cc_final: 0.8702 (mmm-85) REVERT: a 1017 GLU cc_start: 0.9131 (tp30) cc_final: 0.8858 (tp30) REVERT: c 2006 GLU cc_start: 0.7398 (tm-30) cc_final: 0.7181 (tm-30) REVERT: c 2010 ARG cc_start: 0.8296 (ptp-110) cc_final: 0.7854 (ptm160) REVERT: c 2017 GLU cc_start: 0.9052 (tp30) cc_final: 0.8581 (tm-30) REVERT: e 117 GLU cc_start: 0.9078 (mm-30) cc_final: 0.8807 (mm-30) REVERT: e 120 LYS cc_start: 0.9589 (tttt) cc_final: 0.9365 (tptm) REVERT: f 1017 GLU cc_start: 0.8995 (tp30) cc_final: 0.8409 (tp30) REVERT: h 2006 GLU cc_start: 0.7694 (tp30) cc_final: 0.7423 (tm-30) REVERT: h 2017 GLU cc_start: 0.9002 (tp30) cc_final: 0.8350 (tp30) REVERT: i 2117 GLU cc_start: 0.9180 (mm-30) cc_final: 0.8700 (mm-30) REVERT: C 10 ARG cc_start: 0.8548 (tpp80) cc_final: 0.8263 (mpp80) REVERT: C 15 TYR cc_start: 0.9530 (t80) cc_final: 0.9262 (t80) REVERT: C 17 GLU cc_start: 0.9003 (mm-30) cc_final: 0.8667 (tp30) REVERT: j 117 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8748 (mm-30) REVERT: j 124 GLU cc_start: 0.9441 (mm-30) cc_final: 0.9202 (mm-30) REVERT: k 1017 GLU cc_start: 0.9073 (tp30) cc_final: 0.8625 (tp30) REVERT: m 2006 GLU cc_start: 0.8559 (mm-30) cc_final: 0.8318 (mm-30) REVERT: m 2017 GLU cc_start: 0.9026 (tp30) cc_final: 0.8499 (tp30) REVERT: n 2117 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8639 (mm-30) REVERT: D 17 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8772 (tp30) REVERT: p 1006 GLU cc_start: 0.7936 (tm-30) cc_final: 0.7313 (tm-30) REVERT: p 1010 ARG cc_start: 0.8939 (mmm-85) cc_final: 0.8649 (tpp80) REVERT: p 1017 GLU cc_start: 0.9129 (tp30) cc_final: 0.8792 (tp30) REVERT: q 1117 GLU cc_start: 0.8952 (mm-30) cc_final: 0.8710 (mm-30) REVERT: r 2006 GLU cc_start: 0.7993 (tm-30) cc_final: 0.7711 (tm-30) REVERT: r 2017 GLU cc_start: 0.9006 (tp30) cc_final: 0.8508 (tp30) REVERT: s 2117 GLU cc_start: 0.9075 (mm-30) cc_final: 0.8775 (mm-30) REVERT: E 6 GLU cc_start: 0.8002 (tp30) cc_final: 0.7622 (tm-30) REVERT: E 17 GLU cc_start: 0.9066 (tp30) cc_final: 0.8616 (tp30) REVERT: t 120 LYS cc_start: 0.9501 (tttt) cc_final: 0.9008 (ttpt) REVERT: t 124 GLU cc_start: 0.8839 (mm-30) cc_final: 0.8258 (mm-30) REVERT: u 1006 GLU cc_start: 0.8773 (OUTLIER) cc_final: 0.8383 (mp0) REVERT: u 1017 GLU cc_start: 0.9075 (tp30) cc_final: 0.8516 (tp30) REVERT: v 1117 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8691 (mm-30) REVERT: v 1124 GLU cc_start: 0.8783 (mm-30) cc_final: 0.8438 (mm-30) REVERT: w 2017 GLU cc_start: 0.9047 (tp30) cc_final: 0.8509 (tp30) REVERT: F 17 GLU cc_start: 0.9054 (mm-30) cc_final: 0.8460 (tp30) REVERT: y 117 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8557 (mm-30) REVERT: z 1006 GLU cc_start: 0.7467 (tm-30) cc_final: 0.6659 (tm-30) REVERT: z 1010 ARG cc_start: 0.8863 (mmm-85) cc_final: 0.8307 (mmm-85) REVERT: 0 1117 GLU cc_start: 0.9121 (tp30) cc_final: 0.8842 (tp30) REVERT: 0 1120 LYS cc_start: 0.9637 (tttt) cc_final: 0.9421 (tptm) REVERT: G 6 GLU cc_start: 0.8179 (tp30) cc_final: 0.7865 (mm-30) REVERT: G 17 GLU cc_start: 0.8993 (mm-30) cc_final: 0.8558 (tp30) REVERT: 3 120 LYS cc_start: 0.9369 (tptm) cc_final: 0.8899 (ttpt) REVERT: 3 124 GLU cc_start: 0.9134 (mm-30) cc_final: 0.8798 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8056 (tp30) cc_final: 0.7684 (tm-30) REVERT: 4 1017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8573 (tp30) REVERT: 5 1117 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8683 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9089 (tp30) cc_final: 0.8471 (tp30) REVERT: 7 2117 GLU cc_start: 0.9012 (mm-30) cc_final: 0.8720 (mm-30) REVERT: H 6 GLU cc_start: 0.8136 (tp30) cc_final: 0.7890 (tm-30) REVERT: H 17 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8501 (tp30) REVERT: 9 1006 GLU cc_start: 0.7784 (tm-30) cc_final: 0.7523 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9100 (tp30) cc_final: 0.8693 (tp30) REVERT: BA 2017 GLU cc_start: 0.9128 (tp30) cc_final: 0.8560 (tp30) REVERT: CA 2117 GLU cc_start: 0.9012 (mm-30) cc_final: 0.8764 (mm-30) REVERT: I 6 GLU cc_start: 0.7934 (tm-30) cc_final: 0.7634 (tm-30) REVERT: I 17 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8710 (tp30) REVERT: DA 117 GLU cc_start: 0.9047 (mm-30) cc_final: 0.8708 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8687 (tp30) REVERT: FA 1117 GLU cc_start: 0.9191 (mm-30) cc_final: 0.8780 (mm-30) REVERT: FA 1124 GLU cc_start: 0.9231 (mm-30) cc_final: 0.8867 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8097 (tp30) cc_final: 0.7840 (tm-30) REVERT: J 12 LEU cc_start: 0.9675 (OUTLIER) cc_final: 0.9429 (mm) REVERT: J 17 GLU cc_start: 0.9070 (mm-30) cc_final: 0.8560 (tp30) REVERT: IA 117 GLU cc_start: 0.9053 (mm-30) cc_final: 0.8755 (mm-30) REVERT: JA 1006 GLU cc_start: 0.7757 (tm-30) cc_final: 0.7362 (tm-30) REVERT: JA 1010 ARG cc_start: 0.8819 (mmm-85) cc_final: 0.8507 (tpp80) REVERT: JA 1017 GLU cc_start: 0.8983 (tp30) cc_final: 0.8439 (tp30) REVERT: LA 2006 GLU cc_start: 0.7727 (tm-30) cc_final: 0.7348 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8670 (tp30) REVERT: LA 2024 GLU cc_start: 0.9195 (tp30) cc_final: 0.8925 (tp30) REVERT: MA 2106 GLU cc_start: 0.8253 (tm-30) cc_final: 0.7381 (tm-30) REVERT: MA 2110 ARG cc_start: 0.9189 (mtt180) cc_final: 0.8797 (mmm-85) REVERT: MA 2117 GLU cc_start: 0.8991 (mm-30) cc_final: 0.8700 (mm-30) REVERT: K 6 GLU cc_start: 0.8450 (mm-30) cc_final: 0.8247 (mm-30) REVERT: K 17 GLU cc_start: 0.9099 (tp30) cc_final: 0.8682 (tp30) REVERT: NA 120 LYS cc_start: 0.9603 (tttt) cc_final: 0.9373 (tptm) REVERT: OA 1006 GLU cc_start: 0.8161 (tp30) cc_final: 0.7822 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9134 (tp30) cc_final: 0.8698 (tp30) REVERT: PA 1110 ARG cc_start: 0.9327 (OUTLIER) cc_final: 0.9004 (mtp180) REVERT: PA 1117 GLU cc_start: 0.8737 (mm-30) cc_final: 0.8403 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9131 (tp30) cc_final: 0.8710 (tp30) REVERT: L 17 GLU cc_start: 0.8959 (mm-30) cc_final: 0.8536 (tp30) REVERT: SA 117 GLU cc_start: 0.9024 (mm-30) cc_final: 0.8501 (mm-30) REVERT: TA 1017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8819 (tp30) REVERT: UA 1117 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8748 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9360 (tttt) cc_final: 0.9009 (ttpt) REVERT: UA 1124 GLU cc_start: 0.8706 (mm-30) cc_final: 0.8318 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9050 (tp30) cc_final: 0.8784 (tp30) REVERT: WA 2120 LYS cc_start: 0.9578 (tttt) cc_final: 0.8902 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9133 (mm-30) cc_final: 0.8688 (mm-30) REVERT: M 15 TYR cc_start: 0.9341 (t80) cc_final: 0.8981 (t80) REVERT: M 17 GLU cc_start: 0.9078 (mm-30) cc_final: 0.8723 (tp30) REVERT: XA 117 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8737 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9196 (tp30) cc_final: 0.8725 (tp30) REVERT: ZA 1112 LEU cc_start: 0.9659 (OUTLIER) cc_final: 0.9430 (mm) REVERT: ZA 1117 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8621 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9009 (tp30) cc_final: 0.8599 (tp30) REVERT: N 6 GLU cc_start: 0.8236 (tp30) cc_final: 0.7874 (tm-30) REVERT: N 17 GLU cc_start: 0.9130 (tp30) cc_final: 0.8799 (tp30) REVERT: cA 117 GLU cc_start: 0.8883 (mm-30) cc_final: 0.8538 (mm-30) REVERT: cA 124 GLU cc_start: 0.9312 (OUTLIER) cc_final: 0.9009 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8021 (tp30) cc_final: 0.7732 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8957 (mmm-85) cc_final: 0.8577 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8674 (tp30) REVERT: fA 2017 GLU cc_start: 0.9004 (tp30) cc_final: 0.8505 (tm-30) REVERT: O 6 GLU cc_start: 0.7662 (tm-30) cc_final: 0.7377 (tm-30) REVERT: O 17 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8562 (tp30) REVERT: hA 117 GLU cc_start: 0.9124 (tp30) cc_final: 0.8829 (tp30) REVERT: hA 120 LYS cc_start: 0.9600 (ttpt) cc_final: 0.8892 (ttpt) REVERT: hA 124 GLU cc_start: 0.9158 (mm-30) cc_final: 0.8834 (mm-30) REVERT: jA 1117 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8739 (mm-30) REVERT: lA 2106 GLU cc_start: 0.8587 (tm-30) cc_final: 0.8358 (tm-30) REVERT: P 6 GLU cc_start: 0.7683 (tm-30) cc_final: 0.7446 (tm-30) REVERT: P 17 GLU cc_start: 0.9113 (tp30) cc_final: 0.8886 (tp30) REVERT: mA 117 GLU cc_start: 0.8759 (mp0) cc_final: 0.8328 (mm-30) REVERT: nA 1006 GLU cc_start: 0.8520 (mm-30) cc_final: 0.7893 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8607 (tp30) REVERT: Q 17 GLU cc_start: 0.9065 (mm-30) cc_final: 0.8630 (tp30) REVERT: rA 110 ARG cc_start: 0.9443 (mtt180) cc_final: 0.9180 (mmm-85) REVERT: sA 1006 GLU cc_start: 0.8089 (tp30) cc_final: 0.7645 (tp30) REVERT: sA 1017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8639 (tp30) REVERT: tA 1117 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8624 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9110 (tp30) cc_final: 0.8668 (tp30) REVERT: vA 2117 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8568 (mm-30) REVERT: R 6 GLU cc_start: 0.7887 (tm-30) cc_final: 0.7562 (tm-30) REVERT: R 17 GLU cc_start: 0.9026 (tp30) cc_final: 0.8710 (tp30) REVERT: wA 117 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8666 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8147 (tp30) cc_final: 0.7870 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8792 (mmm-85) cc_final: 0.8396 (tpp80) REVERT: yA 1117 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8633 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9112 (tp30) cc_final: 0.8666 (tp30) REVERT: 0A 2117 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8692 (mm-30) REVERT: S 17 GLU cc_start: 0.9079 (tp30) cc_final: 0.8859 (tp30) REVERT: 1A 117 GLU cc_start: 0.9128 (mm-30) cc_final: 0.8674 (mm-30) REVERT: 3A 1117 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8613 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8194 (tp30) cc_final: 0.7796 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9066 (tp30) cc_final: 0.8658 (tp30) REVERT: T 17 GLU cc_start: 0.9047 (tp30) cc_final: 0.8701 (tp30) REVERT: 7A 1020 LYS cc_start: 0.9486 (ttmm) cc_final: 0.9230 (ttmm) REVERT: 8A 1117 GLU cc_start: 0.9114 (mm-30) cc_final: 0.8758 (mm-30) REVERT: 9A 2017 GLU cc_start: 0.9037 (tp30) cc_final: 0.8629 (tp30) REVERT: AB 2117 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8658 (mm-30) REVERT: U 6 GLU cc_start: 0.8331 (tp30) cc_final: 0.7812 (tp30) REVERT: BB 110 ARG cc_start: 0.9235 (mtt180) cc_final: 0.8828 (mmm-85) REVERT: BB 117 GLU cc_start: 0.8890 (mm-30) cc_final: 0.8590 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8181 (tp30) cc_final: 0.7934 (tm-30) REVERT: CB 1017 GLU cc_start: 0.8992 (tp30) cc_final: 0.8638 (tp30) REVERT: EB 2013 ARG cc_start: 0.8868 (ttm110) cc_final: 0.8661 (ttp-110) REVERT: EB 2017 GLU cc_start: 0.9016 (tp30) cc_final: 0.8587 (tp30) REVERT: FB 2117 GLU cc_start: 0.8984 (tp30) cc_final: 0.8762 (tp30) REVERT: V 10 ARG cc_start: 0.8862 (mmm-85) cc_final: 0.8570 (mtm-85) REVERT: V 17 GLU cc_start: 0.8945 (mm-30) cc_final: 0.8610 (tp30) REVERT: JB 2010 ARG cc_start: 0.8766 (mmm-85) cc_final: 0.8462 (mmm-85) REVERT: JB 2017 GLU cc_start: 0.9037 (tp30) cc_final: 0.8433 (tp30) REVERT: KB 2127 LYS cc_start: 0.8527 (pttm) cc_final: 0.8306 (pttm) REVERT: W 17 GLU cc_start: 0.9107 (tp30) cc_final: 0.8678 (tp30) REVERT: W 24 GLU cc_start: 0.9226 (tm-30) cc_final: 0.8877 (tm-30) REVERT: LB 120 LYS cc_start: 0.9414 (tttt) cc_final: 0.8827 (tptm) REVERT: LB 124 GLU cc_start: 0.8873 (mm-30) cc_final: 0.8197 (mm-30) REVERT: MB 1006 GLU cc_start: 0.7943 (tm-30) cc_final: 0.7178 (tm-30) REVERT: MB 1010 ARG cc_start: 0.8863 (OUTLIER) cc_final: 0.8214 (mpp80) REVERT: MB 1017 GLU cc_start: 0.9084 (tp30) cc_final: 0.8362 (tp30) REVERT: OB 2006 GLU cc_start: 0.8001 (tp30) cc_final: 0.7760 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9126 (tp30) cc_final: 0.8668 (tp30) REVERT: PB 2117 GLU cc_start: 0.8978 (mm-30) cc_final: 0.8537 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9257 (mm-30) cc_final: 0.8850 (mm-30) REVERT: X 6 GLU cc_start: 0.8336 (tp30) cc_final: 0.7851 (tm-30) REVERT: X 17 GLU cc_start: 0.8938 (tp30) cc_final: 0.8729 (tp30) REVERT: SB 1110 ARG cc_start: 0.9198 (mtt180) cc_final: 0.8712 (tmt170) REVERT: TB 2006 GLU cc_start: 0.8320 (tp30) cc_final: 0.7361 (tm-30) REVERT: TB 2010 ARG cc_start: 0.8979 (mtt180) cc_final: 0.8395 (mpp80) REVERT: Y 20 LYS cc_start: 0.9461 (ttmm) cc_final: 0.9243 (ttmm) REVERT: VB 117 GLU cc_start: 0.8930 (tp30) cc_final: 0.8644 (tp30) REVERT: VB 120 LYS cc_start: 0.9705 (tttt) cc_final: 0.9354 (mmtt) REVERT: YB 2013 ARG cc_start: 0.9268 (tpp80) cc_final: 0.9056 (tpp80) REVERT: YB 2017 GLU cc_start: 0.9163 (tp30) cc_final: 0.8787 (tp30) REVERT: YB 2020 LYS cc_start: 0.9459 (ttmm) cc_final: 0.9251 (ttmm) REVERT: ZB 2117 GLU cc_start: 0.8886 (mm-30) cc_final: 0.8536 (mm-30) outliers start: 209 outliers final: 169 residues processed: 1269 average time/residue: 0.5229 time to fit residues: 1017.6310 Evaluate side-chains 1317 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 175 poor density : 1142 time to evaluate : 4.017 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain Z residue 112 LEU Chi-restraints excluded: chain c residue 2004 ILE Chi-restraints excluded: chain c residue 2026 LEU Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain e residue 124 GLU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1025 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2018 ILE Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain k residue 1018 ILE Chi-restraints excluded: chain k residue 1025 ILE Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2018 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain p residue 1025 ILE Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain u residue 1006 GLU Chi-restraints excluded: chain w residue 2026 LEU Chi-restraints excluded: chain x residue 2124 GLU Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain 8 residue 112 LEU Chi-restraints excluded: chain 9 residue 1025 ILE Chi-restraints excluded: chain AA residue 1118 ILE Chi-restraints excluded: chain BA residue 2005 LEU Chi-restraints excluded: chain BA residue 2025 ILE Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain I residue 12 LEU Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 25 ILE Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain EA residue 1018 ILE Chi-restraints excluded: chain FA residue 1111 ILE Chi-restraints excluded: chain GA residue 2025 ILE Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain LA residue 2018 ILE Chi-restraints excluded: chain K residue 4 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1018 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain PA residue 1110 ARG Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain TA residue 1018 ILE Chi-restraints excluded: chain TA residue 1025 ILE Chi-restraints excluded: chain TA residue 1026 LEU Chi-restraints excluded: chain UA residue 1119 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2019 LEU Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 18 ILE Chi-restraints excluded: chain YA residue 1018 ILE Chi-restraints excluded: chain YA residue 1025 ILE Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain ZA residue 1119 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2025 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 18 ILE Chi-restraints excluded: chain cA residue 118 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1018 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1111 ILE Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 12 LEU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1012 LEU Chi-restraints excluded: chain nA residue 1018 ILE Chi-restraints excluded: chain pA residue 2018 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain qA residue 2112 LEU Chi-restraints excluded: chain Q residue 5 LEU Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain sA residue 1018 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 2018 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 ILE Chi-restraints excluded: chain R residue 18 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain xA residue 1025 ILE Chi-restraints excluded: chain zA residue 2004 ILE Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 25 ILE Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain 1A residue 118 ILE Chi-restraints excluded: chain 2A residue 1026 LEU Chi-restraints excluded: chain 3A residue 1118 ILE Chi-restraints excluded: chain 4A residue 2018 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 4A residue 2026 LEU Chi-restraints excluded: chain T residue 18 ILE Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 7A residue 1019 LEU Chi-restraints excluded: chain 7A residue 1025 ILE Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 8A residue 1111 ILE Chi-restraints excluded: chain 9A residue 2018 ILE Chi-restraints excluded: chain 9A residue 2026 LEU Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain V residue 18 ILE Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain HB residue 1018 ILE Chi-restraints excluded: chain JB residue 2018 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 18 ILE Chi-restraints excluded: chain MB residue 1010 ARG Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2005 LEU Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain X residue 4 ILE Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain RB residue 1026 LEU Chi-restraints excluded: chain SB residue 1118 ILE Chi-restraints excluded: chain TB residue 2018 ILE Chi-restraints excluded: chain TB residue 2025 ILE Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 19 LEU Chi-restraints excluded: chain VB residue 118 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2018 ILE Chi-restraints excluded: chain YB residue 2025 ILE Chi-restraints excluded: chain ZB residue 2112 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 176 optimal weight: 10.0000 chunk 284 optimal weight: 0.5980 chunk 173 optimal weight: 1.9990 chunk 135 optimal weight: 4.9990 chunk 198 optimal weight: 9.9990 chunk 298 optimal weight: 5.9990 chunk 275 optimal weight: 3.9990 chunk 237 optimal weight: 3.9990 chunk 24 optimal weight: 9.9990 chunk 183 optimal weight: 9.9990 chunk 145 optimal weight: 0.7980 overall best weight: 2.2786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: UA1101 GLN 1A 101 GLN 3A1101 GLN 6A 101 GLN NB1101 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8575 moved from start: 0.5365 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 34500 Z= 0.280 Angle : 0.818 9.831 46350 Z= 0.423 Chirality : 0.038 0.310 5550 Planarity : 0.003 0.030 6000 Dihedral : 3.128 14.466 4800 Min Nonbonded Distance : 2.111 Molprobity Statistics. All-atom Clashscore : 13.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 6.00 % Allowed : 40.79 % Favored : 53.21 % 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: 6.00 (0.10), residues: 4050 helix: 3.85 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.000 HISFB2122 TYR 0.026 0.002 TYR f1015 ARG 0.006 0.000 ARG Y 13 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 8100 Ramachandran restraints generated. 4050 Oldfield, 0 Emsley, 4050 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1387 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 189 poor density : 1198 time to evaluate : 4.176 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: A 17 GLU cc_start: 0.9071 (tp30) cc_final: 0.8677 (tp30) REVERT: Z 124 GLU cc_start: 0.9207 (mm-30) cc_final: 0.8801 (mm-30) REVERT: a 1006 GLU cc_start: 0.8052 (tp30) cc_final: 0.7658 (tm-30) REVERT: a 1010 ARG cc_start: 0.9032 (mtt180) cc_final: 0.8746 (mmm-85) REVERT: a 1017 GLU cc_start: 0.9140 (tp30) cc_final: 0.8856 (tp30) REVERT: c 2006 GLU cc_start: 0.7371 (tm-30) cc_final: 0.7153 (tm-30) REVERT: c 2010 ARG cc_start: 0.8338 (ptp-110) cc_final: 0.7877 (ptm160) REVERT: c 2017 GLU cc_start: 0.9014 (tp30) cc_final: 0.8588 (tm-30) REVERT: e 117 GLU cc_start: 0.9059 (mm-30) cc_final: 0.8732 (mm-30) REVERT: e 120 LYS cc_start: 0.9598 (tttt) cc_final: 0.9302 (tptm) REVERT: f 1017 GLU cc_start: 0.8983 (tp30) cc_final: 0.8394 (tp30) REVERT: f 1024 GLU cc_start: 0.8910 (tm-30) cc_final: 0.8483 (tm-30) REVERT: h 2006 GLU cc_start: 0.7657 (tp30) cc_final: 0.7414 (tm-30) REVERT: h 2017 GLU cc_start: 0.9009 (tp30) cc_final: 0.8370 (tp30) REVERT: i 2117 GLU cc_start: 0.9181 (mm-30) cc_final: 0.8696 (mm-30) REVERT: C 10 ARG cc_start: 0.8544 (tpp80) cc_final: 0.8258 (mpp80) REVERT: C 15 TYR cc_start: 0.9514 (t80) cc_final: 0.9299 (t80) REVERT: C 17 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8669 (tp30) REVERT: j 117 GLU cc_start: 0.9007 (mm-30) cc_final: 0.8681 (mm-30) REVERT: j 124 GLU cc_start: 0.9434 (mm-30) cc_final: 0.9195 (mm-30) REVERT: k 1017 GLU cc_start: 0.9081 (tp30) cc_final: 0.8627 (tp30) REVERT: m 2006 GLU cc_start: 0.8526 (mm-30) cc_final: 0.8306 (mm-30) REVERT: m 2017 GLU cc_start: 0.9019 (tp30) cc_final: 0.8496 (tp30) REVERT: n 2117 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8633 (mm-30) REVERT: D 17 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8769 (tp30) REVERT: p 1006 GLU cc_start: 0.7908 (tm-30) cc_final: 0.7646 (tm-30) REVERT: p 1010 ARG cc_start: 0.8921 (mmm-85) cc_final: 0.8716 (mmm-85) REVERT: p 1017 GLU cc_start: 0.9118 (tp30) cc_final: 0.8784 (tp30) REVERT: q 1117 GLU cc_start: 0.8925 (mm-30) cc_final: 0.8702 (mm-30) REVERT: r 2006 GLU cc_start: 0.7957 (tm-30) cc_final: 0.7602 (tm-30) REVERT: r 2017 GLU cc_start: 0.8997 (tp30) cc_final: 0.8506 (tp30) REVERT: s 2117 GLU cc_start: 0.9070 (mm-30) cc_final: 0.8769 (mm-30) REVERT: E 6 GLU cc_start: 0.7961 (tp30) cc_final: 0.7572 (tm-30) REVERT: E 17 GLU cc_start: 0.9062 (tp30) cc_final: 0.8616 (tp30) REVERT: t 120 LYS cc_start: 0.9507 (tttt) cc_final: 0.9022 (ttpt) REVERT: t 124 GLU cc_start: 0.8822 (mm-30) cc_final: 0.8243 (mm-30) REVERT: u 1017 GLU cc_start: 0.9068 (tp30) cc_final: 0.8496 (tp30) REVERT: v 1117 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8678 (mm-30) REVERT: v 1124 GLU cc_start: 0.8793 (mm-30) cc_final: 0.8459 (mm-30) REVERT: w 2017 GLU cc_start: 0.9039 (tp30) cc_final: 0.8508 (tp30) REVERT: F 17 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8408 (tp30) REVERT: y 117 GLU cc_start: 0.8958 (mm-30) cc_final: 0.8560 (mm-30) REVERT: y 124 GLU cc_start: 0.9362 (mm-30) cc_final: 0.8876 (mm-30) REVERT: z 1006 GLU cc_start: 0.7437 (tm-30) cc_final: 0.7059 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9122 (tp30) cc_final: 0.8837 (tp30) REVERT: 0 1120 LYS cc_start: 0.9647 (tttt) cc_final: 0.9445 (tptm) REVERT: 2 2110 ARG cc_start: 0.9350 (mtt180) cc_final: 0.9052 (mtp85) REVERT: G 6 GLU cc_start: 0.8150 (tp30) cc_final: 0.7844 (mm-30) REVERT: G 17 GLU cc_start: 0.8977 (mm-30) cc_final: 0.8569 (tp30) REVERT: 3 117 GLU cc_start: 0.8958 (mm-30) cc_final: 0.8587 (mm-30) REVERT: 3 120 LYS cc_start: 0.9381 (tptm) cc_final: 0.8902 (ttpt) REVERT: 3 124 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8771 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8030 (tp30) cc_final: 0.7655 (tm-30) REVERT: 4 1017 GLU cc_start: 0.9073 (tp30) cc_final: 0.8534 (tp30) REVERT: 5 1117 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8696 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9062 (tp30) cc_final: 0.8492 (tp30) REVERT: 7 2117 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8707 (mm-30) REVERT: H 6 GLU cc_start: 0.8170 (tp30) cc_final: 0.7798 (tm-30) REVERT: H 17 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8490 (tp30) REVERT: 9 1006 GLU cc_start: 0.7775 (tm-30) cc_final: 0.7525 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9106 (tp30) cc_final: 0.8692 (tp30) REVERT: BA 2010 ARG cc_start: 0.8551 (mmm-85) cc_final: 0.8287 (mmm-85) REVERT: BA 2017 GLU cc_start: 0.9125 (tp30) cc_final: 0.8527 (tp30) REVERT: CA 2117 GLU cc_start: 0.9000 (mm-30) cc_final: 0.8708 (mm-30) REVERT: I 6 GLU cc_start: 0.7917 (tm-30) cc_final: 0.7633 (tm-30) REVERT: I 17 GLU cc_start: 0.9080 (mm-30) cc_final: 0.8706 (tp30) REVERT: DA 117 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8692 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9048 (tp30) cc_final: 0.8731 (tp30) REVERT: FA 1117 GLU cc_start: 0.9211 (mm-30) cc_final: 0.8772 (mm-30) REVERT: FA 1124 GLU cc_start: 0.9235 (mm-30) cc_final: 0.8832 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8105 (tp30) cc_final: 0.7842 (tm-30) REVERT: J 6 GLU cc_start: 0.8536 (tp30) cc_final: 0.8331 (mm-30) REVERT: J 12 LEU cc_start: 0.9673 (OUTLIER) cc_final: 0.9433 (mm) REVERT: J 17 GLU cc_start: 0.9042 (mm-30) cc_final: 0.8565 (tp30) REVERT: IA 117 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8699 (mm-30) REVERT: JA 1006 GLU cc_start: 0.7728 (tm-30) cc_final: 0.7327 (tm-30) REVERT: JA 1010 ARG cc_start: 0.8831 (mmm-85) cc_final: 0.8503 (tpp80) REVERT: JA 1017 GLU cc_start: 0.9010 (tp30) cc_final: 0.8508 (tp30) REVERT: LA 2006 GLU cc_start: 0.7690 (tm-30) cc_final: 0.7315 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9150 (tp30) cc_final: 0.8665 (tp30) REVERT: LA 2024 GLU cc_start: 0.9194 (tp30) cc_final: 0.8920 (tp30) REVERT: MA 2106 GLU cc_start: 0.8221 (tm-30) cc_final: 0.7337 (tm-30) REVERT: MA 2110 ARG cc_start: 0.9165 (mtt180) cc_final: 0.8774 (mmm-85) REVERT: MA 2117 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8692 (mm-30) REVERT: K 6 GLU cc_start: 0.8450 (mm-30) cc_final: 0.8239 (mm-30) REVERT: K 17 GLU cc_start: 0.9087 (tp30) cc_final: 0.8612 (tm-30) REVERT: OA 1006 GLU cc_start: 0.8133 (tp30) cc_final: 0.7802 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9127 (tp30) cc_final: 0.8696 (tp30) REVERT: PA 1117 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8387 (mm-30) REVERT: QA 2006 GLU cc_start: 0.7930 (tm-30) cc_final: 0.7591 (tm-30) REVERT: QA 2010 ARG cc_start: 0.8912 (mmm-85) cc_final: 0.8662 (mmm-85) REVERT: QA 2017 GLU cc_start: 0.9122 (tp30) cc_final: 0.8705 (tp30) REVERT: L 17 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8609 (tp30) REVERT: L 24 GLU cc_start: 0.9060 (tm-30) cc_final: 0.8815 (tm-30) REVERT: SA 117 GLU cc_start: 0.8991 (mm-30) cc_final: 0.8473 (mm-30) REVERT: TA 1017 GLU cc_start: 0.9027 (tp30) cc_final: 0.8780 (tp30) REVERT: UA 1117 GLU cc_start: 0.9097 (mm-30) cc_final: 0.8756 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9325 (tttt) cc_final: 0.8941 (ttpt) REVERT: UA 1124 GLU cc_start: 0.8702 (mm-30) cc_final: 0.8280 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9011 (tp30) cc_final: 0.8720 (tp30) REVERT: WA 2120 LYS cc_start: 0.9578 (tttt) cc_final: 0.9312 (tppt) REVERT: M 15 TYR cc_start: 0.9332 (t80) cc_final: 0.8967 (t80) REVERT: M 17 GLU cc_start: 0.9051 (mm-30) cc_final: 0.8717 (tp30) REVERT: XA 117 GLU cc_start: 0.9085 (mm-30) cc_final: 0.8748 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9205 (tp30) cc_final: 0.8722 (tp30) REVERT: ZA 1112 LEU cc_start: 0.9654 (OUTLIER) cc_final: 0.9425 (mm) REVERT: ZA 1117 GLU cc_start: 0.9042 (mm-30) cc_final: 0.8616 (mm-30) REVERT: aA 2017 GLU cc_start: 0.8987 (tp30) cc_final: 0.8572 (tp30) REVERT: N 6 GLU cc_start: 0.8243 (tp30) cc_final: 0.7901 (tm-30) REVERT: N 17 GLU cc_start: 0.9128 (tp30) cc_final: 0.8796 (tp30) REVERT: cA 117 GLU cc_start: 0.8876 (mm-30) cc_final: 0.8534 (mm-30) REVERT: cA 124 GLU cc_start: 0.9304 (OUTLIER) cc_final: 0.8937 (mm-30) REVERT: dA 1006 GLU cc_start: 0.7987 (tp30) cc_final: 0.7719 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8953 (mmm-85) cc_final: 0.8596 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8723 (tm-30) REVERT: fA 2017 GLU cc_start: 0.8962 (tp30) cc_final: 0.8483 (tm-30) REVERT: O 6 GLU cc_start: 0.7651 (tm-30) cc_final: 0.7335 (tm-30) REVERT: O 17 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8566 (tp30) REVERT: hA 117 GLU cc_start: 0.9121 (tp30) cc_final: 0.8828 (tp30) REVERT: hA 120 LYS cc_start: 0.9596 (ttpt) cc_final: 0.8899 (ttpt) REVERT: hA 124 GLU cc_start: 0.9141 (mm-30) cc_final: 0.8862 (mm-30) REVERT: iA 1013 ARG cc_start: 0.9103 (tpp80) cc_final: 0.8898 (tpp80) REVERT: jA 1117 GLU cc_start: 0.8985 (mm-30) cc_final: 0.8723 (mm-30) REVERT: lA 2106 GLU cc_start: 0.8619 (tm-30) cc_final: 0.8385 (tm-30) REVERT: P 6 GLU cc_start: 0.7631 (tm-30) cc_final: 0.7396 (tm-30) REVERT: P 17 GLU cc_start: 0.9065 (tp30) cc_final: 0.8647 (tp30) REVERT: mA 117 GLU cc_start: 0.8755 (mp0) cc_final: 0.8310 (mm-30) REVERT: nA 1006 GLU cc_start: 0.8526 (mm-30) cc_final: 0.7844 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9024 (tp30) cc_final: 0.8608 (tp30) REVERT: Q 17 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8637 (tp30) REVERT: sA 1006 GLU cc_start: 0.8047 (tp30) cc_final: 0.7600 (tp30) REVERT: sA 1017 GLU cc_start: 0.9079 (tp30) cc_final: 0.8654 (tp30) REVERT: tA 1117 GLU cc_start: 0.8981 (mm-30) cc_final: 0.8663 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9089 (tp30) cc_final: 0.8663 (tp30) REVERT: vA 2117 GLU cc_start: 0.8931 (mm-30) cc_final: 0.8568 (mm-30) REVERT: R 6 GLU cc_start: 0.7868 (tm-30) cc_final: 0.7547 (tm-30) REVERT: R 17 GLU cc_start: 0.9017 (tp30) cc_final: 0.8697 (tp30) REVERT: wA 117 GLU cc_start: 0.9043 (mm-30) cc_final: 0.8655 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8103 (tp30) cc_final: 0.7878 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8790 (mmm-85) cc_final: 0.8384 (tpp80) REVERT: yA 1117 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8636 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9111 (tp30) cc_final: 0.8655 (tp30) REVERT: 0A 2117 GLU cc_start: 0.9063 (mm-30) cc_final: 0.8687 (mm-30) REVERT: 1A 117 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8661 (mm-30) REVERT: 3A 1117 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8613 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8157 (tp30) cc_final: 0.7797 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9071 (tp30) cc_final: 0.8660 (tp30) REVERT: 5A 2117 GLU cc_start: 0.9124 (mm-30) cc_final: 0.8852 (mm-30) REVERT: T 17 GLU cc_start: 0.9056 (tp30) cc_final: 0.8664 (tp30) REVERT: 7A 1020 LYS cc_start: 0.9478 (ttmm) cc_final: 0.9277 (ttmm) REVERT: 8A 1117 GLU cc_start: 0.9127 (mm-30) cc_final: 0.8759 (mm-30) REVERT: 8A 1124 GLU cc_start: 0.9414 (mm-30) cc_final: 0.9186 (mm-30) REVERT: 9A 2017 GLU cc_start: 0.9043 (tp30) cc_final: 0.8622 (tp30) REVERT: AB 2117 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8691 (mm-30) REVERT: U 6 GLU cc_start: 0.8293 (tp30) cc_final: 0.7920 (mm-30) REVERT: BB 117 GLU cc_start: 0.8841 (mm-30) cc_final: 0.8570 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8181 (tp30) cc_final: 0.7928 (tm-30) REVERT: CB 1017 GLU cc_start: 0.8973 (tp30) cc_final: 0.8620 (tp30) REVERT: EB 2013 ARG cc_start: 0.8848 (ttm110) cc_final: 0.8642 (ttp-110) REVERT: EB 2017 GLU cc_start: 0.9012 (tp30) cc_final: 0.8576 (tp30) REVERT: FB 2124 GLU cc_start: 0.8754 (mm-30) cc_final: 0.7986 (mp0) REVERT: V 17 GLU cc_start: 0.8932 (mm-30) cc_final: 0.8603 (tp30) REVERT: JB 2017 GLU cc_start: 0.9001 (tp30) cc_final: 0.8431 (tp30) REVERT: KB 2124 GLU cc_start: 0.9075 (mm-30) cc_final: 0.8743 (mm-30) REVERT: W 17 GLU cc_start: 0.9088 (tp30) cc_final: 0.8670 (tp30) REVERT: W 24 GLU cc_start: 0.9222 (tm-30) cc_final: 0.8871 (tm-30) REVERT: LB 120 LYS cc_start: 0.9430 (tttt) cc_final: 0.8828 (tptm) REVERT: LB 124 GLU cc_start: 0.8841 (mm-30) cc_final: 0.8159 (mm-30) REVERT: MB 1006 GLU cc_start: 0.7895 (tm-30) cc_final: 0.7073 (tm-30) REVERT: MB 1010 ARG cc_start: 0.8859 (OUTLIER) cc_final: 0.8210 (mpp80) REVERT: MB 1017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8320 (tp30) REVERT: OB 2006 GLU cc_start: 0.7974 (tp30) cc_final: 0.7765 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9133 (tp30) cc_final: 0.8654 (tp30) REVERT: PB 2117 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8593 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9255 (mm-30) cc_final: 0.8843 (mm-30) REVERT: X 6 GLU cc_start: 0.8319 (tp30) cc_final: 0.7848 (tm-30) REVERT: X 17 GLU cc_start: 0.8941 (tp30) cc_final: 0.8730 (tp30) REVERT: SB 1110 ARG cc_start: 0.9243 (mtt180) cc_final: 0.8748 (tmt170) REVERT: TB 2006 GLU cc_start: 0.8267 (tp30) cc_final: 0.7298 (tm-30) REVERT: TB 2010 ARG cc_start: 0.8950 (mtt180) cc_final: 0.8346 (mpp80) REVERT: Y 20 LYS cc_start: 0.9472 (ttmm) cc_final: 0.9224 (ttmm) REVERT: VB 117 GLU cc_start: 0.8935 (tp30) cc_final: 0.8655 (tp30) REVERT: VB 120 LYS cc_start: 0.9707 (tttt) cc_final: 0.9346 (mmtt) REVERT: WB 1024 GLU cc_start: 0.9065 (tm-30) cc_final: 0.8795 (tm-30) REVERT: YB 2017 GLU cc_start: 0.9142 (tp30) cc_final: 0.8757 (tp30) REVERT: YB 2020 LYS cc_start: 0.9454 (ttmm) cc_final: 0.9243 (ttmm) REVERT: ZB 2117 GLU cc_start: 0.8869 (mm-30) cc_final: 0.8526 (mm-30) outliers start: 189 outliers final: 163 residues processed: 1266 average time/residue: 0.5357 time to fit residues: 1035.1083 Evaluate side-chains 1320 residues out of total 3150 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 167 poor density : 1153 time to evaluate : 4.142 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain Z residue 112 LEU Chi-restraints excluded: chain b residue 1119 LEU Chi-restraints excluded: chain c residue 2004 ILE Chi-restraints excluded: chain c residue 2026 LEU Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain e residue 124 GLU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1025 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2018 ILE Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain k residue 1025 ILE Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain p residue 1025 ILE Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain w residue 2026 LEU Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain H residue 25 ILE Chi-restraints excluded: chain 9 residue 1025 ILE Chi-restraints excluded: chain AA residue 1118 ILE Chi-restraints excluded: chain BA residue 2005 LEU Chi-restraints excluded: chain BA residue 2025 ILE Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain I residue 12 LEU Chi-restraints excluded: chain I residue 18 ILE Chi-restraints excluded: chain I residue 26 LEU Chi-restraints excluded: chain EA residue 1012 LEU Chi-restraints excluded: chain EA residue 1018 ILE Chi-restraints excluded: chain GA residue 2025 ILE Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain LA residue 2004 ILE Chi-restraints excluded: chain LA residue 2018 ILE Chi-restraints excluded: chain K residue 4 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1018 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain PA residue 1110 ARG Chi-restraints excluded: chain QA residue 2025 ILE Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain TA residue 1018 ILE Chi-restraints excluded: chain TA residue 1025 ILE Chi-restraints excluded: chain TA residue 1026 LEU Chi-restraints excluded: chain UA residue 1119 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2019 LEU Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 18 ILE Chi-restraints excluded: chain YA residue 1018 ILE Chi-restraints excluded: chain YA residue 1025 ILE Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain ZA residue 1119 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2025 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 18 ILE Chi-restraints excluded: chain cA residue 118 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1111 ILE Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 12 LEU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1012 LEU Chi-restraints excluded: chain nA residue 1018 ILE Chi-restraints excluded: chain pA residue 2018 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain qA residue 2112 LEU Chi-restraints excluded: chain Q residue 5 LEU Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 2018 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 ILE Chi-restraints excluded: chain R residue 18 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain xA residue 1025 ILE Chi-restraints excluded: chain zA residue 2004 ILE Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 25 ILE Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain 1A residue 118 ILE Chi-restraints excluded: chain 2A residue 1026 LEU Chi-restraints excluded: chain 3A residue 1118 ILE Chi-restraints excluded: chain 4A residue 2018 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 4A residue 2026 LEU Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 7A residue 1019 LEU Chi-restraints excluded: chain 7A residue 1025 ILE Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 8A residue 1111 ILE Chi-restraints excluded: chain 9A residue 2026 LEU Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2111 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain V residue 18 ILE Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain HB residue 1018 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 18 ILE Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain MB residue 1010 ARG Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2005 LEU Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain X residue 4 ILE Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain RB residue 1004 ILE Chi-restraints excluded: chain SB residue 1118 ILE Chi-restraints excluded: chain TB residue 2018 ILE Chi-restraints excluded: chain TB residue 2025 ILE Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 19 LEU Chi-restraints excluded: chain VB residue 118 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2018 ILE Chi-restraints excluded: chain ZB residue 2112 LEU Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 189 optimal weight: 4.9990 chunk 253 optimal weight: 2.9990 chunk 72 optimal weight: 5.9990 chunk 219 optimal weight: 7.9990 chunk 35 optimal weight: 2.9990 chunk 66 optimal weight: 6.9990 chunk 238 optimal weight: 9.9990 chunk 99 optimal weight: 2.9990 chunk 244 optimal weight: 8.9990 chunk 30 optimal weight: 6.9990 chunk 43 optimal weight: 10.0000 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: FB2122 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3446 r_free = 0.3446 target = 0.058743 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3125 r_free = 0.3125 target = 0.046988 restraints weight = 133580.483| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 18)----------------| | r_work = 0.3184 r_free = 0.3184 target = 0.048771 restraints weight = 66182.182| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3219 r_free = 0.3219 target = 0.049975 restraints weight = 40249.064| |-----------------------------------------------------------------------------| r_work (final): 0.3221 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8622 moved from start: 0.5329 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.046 34500 Z= 0.313 Angle : 0.823 9.239 46350 Z= 0.427 Chirality : 0.039 0.300 5550 Planarity : 0.003 0.039 6000 Dihedral : 3.099 15.041 4800 Min Nonbonded Distance : 2.175 Molprobity Statistics. All-atom Clashscore : 13.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 6.29 % Allowed : 40.95 % Favored : 52.76 % 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: 5.90 (0.10), residues: 4050 helix: 3.79 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.002 0.000 HISHA2122 TYR 0.034 0.002 TYRJA1015 ARG 0.009 0.000 ARG B 13 =============================================================================== Job complete usr+sys time: 14101.77 seconds wall clock time: 249 minutes 1.76 seconds (14941.76 seconds total)