Starting phenix.real_space_refine on Sun Jun 29 05:30:47 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6wl7_21816/06_2025/6wl7_21816.cif Found real_map, /net/cci-nas-00/data/ceres_data/6wl7_21816/06_2025/6wl7_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/cci-nas-00/data/ceres_data/6wl7_21816/06_2025/6wl7_21816.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6wl7_21816/06_2025/6wl7_21816.map" model { file = "/net/cci-nas-00/data/ceres_data/6wl7_21816/06_2025/6wl7_21816.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6wl7_21816/06_2025/6wl7_21816.cif" } 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. Time to flip 225 residue(s): 0.10s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/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: 19.60, per 1000 atoms: 0.57 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 - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 8.74 Conformation dependent library (CDL) restraints added in 4.0 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: 2.36 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: 12.00 Time building geometry restraints manager: 10.27 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: 0.00 - 0.91: 42521 0.91 - 1.81: 3120 1.81 - 2.72: 484 2.72 - 3.62: 195 3.62 - 4.53: 30 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 3.120 nonbonded pdb=" N GLNEA1001 " pdb=" O GLNuA2029 " model vdw 2.211 3.120 nonbonded pdb=" O GLN r2029 " pdb=" N GLNTA1001 " model vdw 2.218 3.120 nonbonded pdb=" O GLN m2029 " pdb=" N GLN z1001 " model vdw 2.219 3.120 nonbonded pdb=" N GLN B 1 " pdb=" O GLN 41029 " model vdw 2.224 3.120 ... (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 Time spend for trying shortcut: 0.00 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: 1.880 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.040 Extract box with map and model: 1.250 Check model and map are aligned: 0.240 Set scattering table: 0.300 Process input model: 71.270 Find NCS groups from input model: 1.750 Set up NCS constraints: 0.830 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:2.680 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 80.260 ------------------------------------------------------------------------------- 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= 0.305 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 Details of bonding type rmsd hydrogen bonds : bond 0.06193 ( 3601) hydrogen bonds : angle 4.57015 (10803) covalent geometry : bond 0.00649 (34500) covalent geometry : angle 0.57979 (46350) *********************** 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 to be fit. rotamer outliers: 0 poor density : 1699 time to evaluate : 4.813 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: 0.6680 time to fit residues: 1667.7688 Evaluate side-chains 1062 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1062 time to evaluate : 4.254 ------------------------------------------------------------------------------- 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: 5.9990 chunk 227 optimal weight: 6.9990 chunk 126 optimal weight: 5.9990 chunk 77 optimal weight: 3.9990 chunk 153 optimal weight: 3.9990 chunk 121 optimal weight: 4.9990 chunk 235 optimal weight: 6.9990 chunk 90 optimal weight: 9.9990 chunk 142 optimal weight: 1.9990 chunk 175 optimal weight: 0.9990 chunk 272 optimal weight: 8.9990 overall best weight: 3.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: Z 101 GLN ** b1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d2101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i2101 GLN j 101 GLN l1101 GLN n2101 GLN x2101 GLN 01101 GLN 8 101 GLN AA1101 GLN CA2101 GLN HA2101 GLN IA 101 GLN KA1101 GLN MA2101 GLN PA1101 GLN RA2101 GLN SA 101 GLN UA1101 GLN WA2101 GLN ZA1101 GLN bA2101 GLN gA2101 GLN oA1101 GLN rA 101 GLN 8A1101 GLN DB1101 GLN FB2101 GLN IB1101 GLN LB 101 GLN NB1101 GLN PB2101 GLN ** QB 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SB1101 GLN VB 101 GLN Total number of N/Q/H flips: 33 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3445 r_free = 0.3445 target = 0.059704 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.3101 r_free = 0.3101 target = 0.047466 restraints weight = 131958.889| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3162 r_free = 0.3162 target = 0.049375 restraints weight = 66218.094| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3199 r_free = 0.3199 target = 0.050595 restraints weight = 41130.534| |-----------------------------------------------------------------------------| r_work (final): 0.3200 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8584 moved from start: 0.3264 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.040 34500 Z= 0.146 Angle : 0.547 6.242 46350 Z= 0.290 Chirality : 0.035 0.127 5550 Planarity : 0.003 0.029 6000 Dihedral : 3.119 13.294 4800 Min Nonbonded Distance : 2.561 Molprobity Statistics. All-atom Clashscore : 9.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 4.51 % Allowed : 24.79 % Favored : 70.70 % 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: 6.27 (0.10), residues: 4050 helix: 4.02 (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 HISRA2122 TYR 0.025 0.001 TYRsA1015 ARG 0.005 0.001 ARG Y 13 Details of bonding type rmsd hydrogen bonds : bond 0.03338 ( 3601) hydrogen bonds : angle 3.78745 (10803) covalent geometry : bond 0.00342 (34500) covalent geometry : angle 0.54659 (46350) *********************** 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 1582 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 142 poor density : 1440 time to evaluate : 3.961 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: A 6 GLU cc_start: 0.8210 (tp30) cc_final: 0.7545 (tp30) REVERT: A 24 GLU cc_start: 0.9010 (tm-30) cc_final: 0.8531 (tm-30) REVERT: Z 117 GLU cc_start: 0.9112 (tp30) cc_final: 0.8788 (tp30) REVERT: Z 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9342 (mt) REVERT: Z 120 LYS cc_start: 0.9565 (tttt) cc_final: 0.9340 (ttpt) REVERT: a 1006 GLU cc_start: 0.8263 (tp30) cc_final: 0.7642 (tm-30) REVERT: a 1010 ARG cc_start: 0.8982 (mtt180) cc_final: 0.8578 (mtm-85) REVERT: b 1106 GLU cc_start: 0.8422 (tm-30) cc_final: 0.7950 (tm-30) REVERT: b 1108 ASP cc_start: 0.9338 (m-30) cc_final: 0.9101 (m-30) REVERT: b 1110 ARG cc_start: 0.9314 (mtt180) cc_final: 0.8931 (mmm-85) REVERT: c 2017 GLU cc_start: 0.9003 (tp30) cc_final: 0.8528 (tm-30) REVERT: B 17 GLU cc_start: 0.9021 (mm-30) cc_final: 0.8793 (tp30) REVERT: B 24 GLU cc_start: 0.9022 (tm-30) cc_final: 0.8698 (tm-30) REVERT: e 120 LYS cc_start: 0.9619 (tttt) cc_final: 0.9372 (tptm) REVERT: f 1006 GLU cc_start: 0.8125 (tp30) cc_final: 0.7793 (tm-30) REVERT: f 1017 GLU cc_start: 0.9029 (tp30) cc_final: 0.8766 (tp30) REVERT: f 1024 GLU cc_start: 0.8962 (tm-30) cc_final: 0.8681 (tm-30) REVERT: h 2006 GLU cc_start: 0.8171 (tp30) cc_final: 0.7780 (tm-30) REVERT: h 2017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8381 (tp30) REVERT: i 2117 GLU cc_start: 0.8651 (mm-30) cc_final: 0.8451 (mm-30) REVERT: C 6 GLU cc_start: 0.8228 (tm-30) cc_final: 0.7688 (tm-30) REVERT: C 15 TYR cc_start: 0.9492 (t80) cc_final: 0.9212 (t80) REVERT: C 17 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8714 (tp30) REVERT: j 117 GLU cc_start: 0.8734 (mm-30) cc_final: 0.8443 (mm-30) REVERT: j 120 LYS cc_start: 0.9649 (tttt) cc_final: 0.9368 (tptm) REVERT: k 1015 TYR cc_start: 0.9510 (t80) cc_final: 0.9227 (t80) REVERT: k 1017 GLU cc_start: 0.8970 (tp30) cc_final: 0.8641 (tp30) REVERT: k 1024 GLU cc_start: 0.9000 (tm-30) cc_final: 0.8612 (tm-30) REVERT: m 2006 GLU cc_start: 0.8152 (tp30) cc_final: 0.7151 (tp30) REVERT: m 2017 GLU cc_start: 0.9047 (tp30) cc_final: 0.8501 (tp30) REVERT: D 6 GLU cc_start: 0.8329 (tp30) cc_final: 0.8124 (mm-30) REVERT: o 119 LEU cc_start: 0.9577 (mt) cc_final: 0.9245 (mt) REVERT: p 1006 GLU cc_start: 0.8236 (tp30) cc_final: 0.7997 (tm-30) REVERT: p 1010 ARG cc_start: 0.8878 (mmm-85) cc_final: 0.8217 (mtt90) REVERT: p 1017 GLU cc_start: 0.9084 (tp30) cc_final: 0.8770 (tp30) REVERT: p 1019 LEU cc_start: 0.9484 (OUTLIER) cc_final: 0.9193 (mm) REVERT: q 1117 GLU cc_start: 0.8894 (mm-30) cc_final: 0.8615 (mm-30) REVERT: r 2006 GLU cc_start: 0.8513 (tp30) cc_final: 0.8125 (tm-30) REVERT: r 2017 GLU cc_start: 0.9075 (tp30) cc_final: 0.8606 (tp30) REVERT: s 2106 GLU cc_start: 0.8321 (tm-30) cc_final: 0.7462 (tm-30) REVERT: s 2110 ARG cc_start: 0.9430 (mtt180) cc_final: 0.9093 (mmm-85) REVERT: E 6 GLU cc_start: 0.8165 (tp30) cc_final: 0.7702 (tm-30) REVERT: t 117 GLU cc_start: 0.9147 (tp30) cc_final: 0.8774 (tp30) REVERT: t 120 LYS cc_start: 0.9522 (tttt) cc_final: 0.9158 (tptm) REVERT: u 1006 GLU cc_start: 0.8138 (tp30) cc_final: 0.7717 (tm-30) REVERT: u 1015 TYR cc_start: 0.9516 (t80) cc_final: 0.9176 (t80) REVERT: u 1017 GLU cc_start: 0.9107 (tp30) cc_final: 0.8805 (tp30) REVERT: v 1117 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8498 (mm-30) REVERT: w 2017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8546 (tp30) REVERT: F 6 GLU cc_start: 0.8226 (tp30) cc_final: 0.7920 (tm-30) REVERT: F 17 GLU cc_start: 0.9012 (mm-30) cc_final: 0.8736 (tp30) REVERT: y 117 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8508 (mm-30) REVERT: z 1006 GLU cc_start: 0.8026 (tp30) cc_final: 0.7767 (tm-30) REVERT: z 1024 GLU cc_start: 0.8942 (tm-30) cc_final: 0.8521 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9156 (tp30) cc_final: 0.8839 (tp30) REVERT: 0 1120 LYS cc_start: 0.9658 (tttt) cc_final: 0.9447 (tptm) REVERT: 1 2006 GLU cc_start: 0.8188 (tp30) cc_final: 0.7627 (mm-30) REVERT: 2 2106 GLU cc_start: 0.8332 (tm-30) cc_final: 0.7862 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9206 (mtt180) cc_final: 0.8861 (mmm-85) REVERT: G 6 GLU cc_start: 0.8332 (tp30) cc_final: 0.7882 (mm-30) REVERT: 3 120 LYS cc_start: 0.9443 (tttt) cc_final: 0.8620 (tptm) REVERT: 3 124 GLU cc_start: 0.8824 (mm-30) cc_final: 0.7957 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8247 (tp30) cc_final: 0.7653 (tp30) REVERT: 4 1017 GLU cc_start: 0.9129 (tp30) cc_final: 0.8902 (tp30) REVERT: 4 1024 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8795 (tm-30) REVERT: 6 2017 GLU cc_start: 0.9069 (tp30) cc_final: 0.8532 (tp30) REVERT: H 6 GLU cc_start: 0.8189 (tp30) cc_final: 0.7904 (tm-30) REVERT: H 17 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8734 (tp30) REVERT: 8 117 GLU cc_start: 0.9070 (tp30) cc_final: 0.8742 (tp30) REVERT: 8 120 LYS cc_start: 0.9462 (tttt) cc_final: 0.9197 (ttpt) REVERT: 9 1006 GLU cc_start: 0.8082 (tp30) cc_final: 0.7762 (tm-30) REVERT: BA 2006 GLU cc_start: 0.8331 (tp30) cc_final: 0.8123 (tm-30) REVERT: BA 2010 ARG cc_start: 0.8660 (mmm-85) cc_final: 0.7592 (mtm-85) REVERT: BA 2017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8607 (tp30) REVERT: I 6 GLU cc_start: 0.8023 (tm-30) cc_final: 0.7724 (tm-30) REVERT: I 17 GLU cc_start: 0.9059 (mm-30) cc_final: 0.8793 (tp30) REVERT: I 24 GLU cc_start: 0.9088 (tm-30) cc_final: 0.8752 (tm-30) REVERT: DA 117 GLU cc_start: 0.8852 (mm-30) cc_final: 0.8539 (mm-30) REVERT: DA 120 LYS cc_start: 0.9642 (tttt) cc_final: 0.9411 (tppt) REVERT: EA 1017 GLU cc_start: 0.8999 (tp30) cc_final: 0.8657 (tp30) REVERT: FA 1117 GLU cc_start: 0.8758 (mm-30) cc_final: 0.8512 (mm-30) REVERT: FA 1120 LYS cc_start: 0.9625 (tttt) cc_final: 0.9383 (tptm) REVERT: GA 2006 GLU cc_start: 0.8365 (tp30) cc_final: 0.7838 (tp30) REVERT: GA 2017 GLU cc_start: 0.9143 (tp30) cc_final: 0.8723 (tp30) REVERT: J 6 GLU cc_start: 0.8408 (tp30) cc_final: 0.8144 (tp30) REVERT: J 17 GLU cc_start: 0.8900 (mm-30) cc_final: 0.8675 (tp30) REVERT: J 20 LYS cc_start: 0.9530 (ttmm) cc_final: 0.9329 (ttmm) REVERT: IA 117 GLU cc_start: 0.8874 (mm-30) cc_final: 0.8662 (mm-30) REVERT: IA 120 LYS cc_start: 0.9599 (tttt) cc_final: 0.9343 (tppp) REVERT: JA 1006 GLU cc_start: 0.8251 (tp30) cc_final: 0.7799 (tm-30) REVERT: JA 1027 LYS cc_start: 0.9620 (tmmt) cc_final: 0.9419 (tmtt) REVERT: LA 2017 GLU cc_start: 0.9141 (tp30) cc_final: 0.8651 (tp30) REVERT: LA 2024 GLU cc_start: 0.9282 (tp30) cc_final: 0.9021 (tp30) REVERT: MA 2117 GLU cc_start: 0.8602 (mm-30) cc_final: 0.8369 (mm-30) REVERT: K 17 GLU cc_start: 0.9144 (tp30) cc_final: 0.8738 (tp30) REVERT: NA 120 LYS cc_start: 0.9648 (tttt) cc_final: 0.9381 (tptm) REVERT: OA 1017 GLU cc_start: 0.9162 (tp30) cc_final: 0.8733 (tp30) REVERT: QA 2006 GLU cc_start: 0.8412 (tp30) cc_final: 0.8145 (tm-30) REVERT: QA 2010 ARG cc_start: 0.9092 (mmm-85) cc_final: 0.8760 (mmm-85) REVERT: QA 2017 GLU cc_start: 0.9136 (tp30) cc_final: 0.8679 (tp30) REVERT: QA 2024 GLU cc_start: 0.9312 (tp30) cc_final: 0.9109 (tp30) REVERT: L 17 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8650 (tp30) REVERT: SA 117 GLU cc_start: 0.8836 (mm-30) cc_final: 0.8483 (mm-30) REVERT: TA 1010 ARG cc_start: 0.8826 (mmm-85) cc_final: 0.8435 (mmm-85) REVERT: UA 1106 GLU cc_start: 0.8513 (tm-30) cc_final: 0.8284 (tm-30) REVERT: UA 1120 LYS cc_start: 0.9615 (tttt) cc_final: 0.9410 (tptm) REVERT: VA 2017 GLU cc_start: 0.9100 (tp30) cc_final: 0.8488 (tp30) REVERT: WA 2120 LYS cc_start: 0.9626 (tttt) cc_final: 0.9390 (tppt) REVERT: M 17 GLU cc_start: 0.9016 (mm-30) cc_final: 0.8813 (tp30) REVERT: XA 117 GLU cc_start: 0.8788 (mm-30) cc_final: 0.8491 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9191 (tp30) cc_final: 0.8824 (tp30) REVERT: ZA 1117 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8564 (mm-30) REVERT: aA 2006 GLU cc_start: 0.7623 (tm-30) cc_final: 0.7210 (tm-30) REVERT: aA 2010 ARG cc_start: 0.8528 (mtm-85) cc_final: 0.8042 (tpp80) REVERT: aA 2017 GLU cc_start: 0.9113 (tp30) cc_final: 0.8484 (tp30) REVERT: N 6 GLU cc_start: 0.8399 (tp30) cc_final: 0.8028 (tm-30) REVERT: N 17 GLU cc_start: 0.9067 (tp30) cc_final: 0.8720 (tp30) REVERT: dA 1006 GLU cc_start: 0.8328 (tp30) cc_final: 0.7866 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8705 (mmm-85) cc_final: 0.8351 (mtm-85) REVERT: dA 1024 GLU cc_start: 0.9095 (tm-30) cc_final: 0.8703 (tm-30) REVERT: fA 2006 GLU cc_start: 0.8259 (tp30) cc_final: 0.7166 (mm-30) REVERT: fA 2010 ARG cc_start: 0.8790 (mtt180) cc_final: 0.8488 (ttm110) REVERT: fA 2017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8718 (tp30) REVERT: gA 2117 GLU cc_start: 0.8537 (mm-30) cc_final: 0.8331 (mm-30) REVERT: O 6 GLU cc_start: 0.8365 (tp30) cc_final: 0.8090 (tm-30) REVERT: O 17 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8738 (tp30) REVERT: hA 117 GLU cc_start: 0.9149 (tp30) cc_final: 0.8736 (tp30) REVERT: hA 120 LYS cc_start: 0.9638 (tttt) cc_final: 0.9379 (tppt) REVERT: iA 1024 GLU cc_start: 0.8893 (tm-30) cc_final: 0.8636 (tp30) REVERT: jA 1117 GLU cc_start: 0.8738 (mm-30) cc_final: 0.8526 (mm-30) REVERT: kA 2017 GLU cc_start: 0.9118 (tp30) cc_final: 0.8513 (tp30) REVERT: lA 2106 GLU cc_start: 0.8616 (tm-30) cc_final: 0.8387 (tm-30) REVERT: P 6 GLU cc_start: 0.7945 (tm-30) cc_final: 0.7666 (tm-30) REVERT: P 17 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8775 (tp30) REVERT: oA 1120 LYS cc_start: 0.9614 (tttt) cc_final: 0.9384 (tppt) REVERT: pA 2006 GLU cc_start: 0.8319 (tp30) cc_final: 0.7946 (tm-30) REVERT: pA 2010 ARG cc_start: 0.8703 (mmm-85) cc_final: 0.7390 (mtm-85) REVERT: pA 2017 GLU cc_start: 0.9040 (tp30) cc_final: 0.8470 (tp30) REVERT: qA 2117 GLU cc_start: 0.8618 (mm-30) cc_final: 0.8319 (mm-30) REVERT: Q 6 GLU cc_start: 0.7986 (tm-30) cc_final: 0.7533 (tm-30) REVERT: Q 17 GLU cc_start: 0.9042 (mm-30) cc_final: 0.8581 (tp30) REVERT: sA 1006 GLU cc_start: 0.8334 (tp30) cc_final: 0.7876 (tp30) REVERT: uA 2006 GLU cc_start: 0.8195 (tp30) cc_final: 0.7767 (tm-30) REVERT: uA 2017 GLU cc_start: 0.9195 (tp30) cc_final: 0.8809 (tp30) REVERT: vA 2117 GLU cc_start: 0.8569 (mm-30) cc_final: 0.8320 (mm-30) REVERT: R 6 GLU cc_start: 0.8284 (tp30) cc_final: 0.8043 (tm-30) REVERT: wA 117 GLU cc_start: 0.8699 (mm-30) cc_final: 0.8441 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8329 (tp30) cc_final: 0.7775 (tm-30) REVERT: xA 1017 GLU cc_start: 0.9054 (tp30) cc_final: 0.8816 (tp30) REVERT: xA 1024 GLU cc_start: 0.9011 (tm-30) cc_final: 0.8647 (tm-30) REVERT: zA 2017 GLU cc_start: 0.9061 (tp30) cc_final: 0.8661 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8763 (mm-30) cc_final: 0.8559 (mm-30) REVERT: S 6 GLU cc_start: 0.8401 (tp30) cc_final: 0.7961 (tm-30) REVERT: 1A 117 GLU cc_start: 0.8751 (mm-30) cc_final: 0.8421 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8370 (tp30) cc_final: 0.7711 (tm-30) REVERT: 2A 1010 ARG cc_start: 0.8691 (mtt180) cc_final: 0.8277 (mmm-85) REVERT: 3A 1117 GLU cc_start: 0.8709 (mm-30) cc_final: 0.8382 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8304 (tp30) cc_final: 0.7915 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9089 (tp30) cc_final: 0.8599 (tp30) REVERT: 5A 2120 LYS cc_start: 0.9668 (tppp) cc_final: 0.9409 (tppt) REVERT: T 6 GLU cc_start: 0.8101 (tp30) cc_final: 0.7882 (tm-30) REVERT: T 10 ARG cc_start: 0.8718 (mmm-85) cc_final: 0.8500 (mmm-85) REVERT: T 24 GLU cc_start: 0.9013 (tp30) cc_final: 0.8793 (tp30) REVERT: 7A 1006 GLU cc_start: 0.8124 (tp30) cc_final: 0.7403 (tp30) REVERT: 7A 1024 GLU cc_start: 0.9028 (tm-30) cc_final: 0.8745 (tm-30) REVERT: 8A 1108 ASP cc_start: 0.9378 (m-30) cc_final: 0.9119 (m-30) REVERT: 8A 1117 GLU cc_start: 0.8772 (mm-30) cc_final: 0.8564 (mm-30) REVERT: 8A 1120 LYS cc_start: 0.9637 (tttt) cc_final: 0.9434 (tppt) REVERT: AB 2117 GLU cc_start: 0.8757 (mm-30) cc_final: 0.8548 (mm-30) REVERT: U 6 GLU cc_start: 0.8472 (tp30) cc_final: 0.8195 (mm-30) REVERT: U 24 GLU cc_start: 0.9129 (tm-30) cc_final: 0.8752 (tm-30) REVERT: CB 1006 GLU cc_start: 0.8444 (tp30) cc_final: 0.8067 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9013 (tp30) cc_final: 0.8803 (tp30) REVERT: CB 1024 GLU cc_start: 0.9059 (tm-30) cc_final: 0.8686 (tm-30) REVERT: DB 1106 GLU cc_start: 0.8604 (tm-30) cc_final: 0.8388 (tm-30) REVERT: EB 2013 ARG cc_start: 0.8900 (ttm110) cc_final: 0.8675 (ttp-110) REVERT: EB 2017 GLU cc_start: 0.9020 (tp30) cc_final: 0.8601 (tp30) REVERT: FB 2117 GLU cc_start: 0.9175 (tp30) cc_final: 0.8780 (tp30) REVERT: V 6 GLU cc_start: 0.8033 (tp30) cc_final: 0.7575 (mm-30) REVERT: V 10 ARG cc_start: 0.8898 (OUTLIER) cc_final: 0.8607 (mtt-85) REVERT: V 17 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8630 (tp30) REVERT: HB 1006 GLU cc_start: 0.7664 (tp30) cc_final: 0.7455 (tm-30) REVERT: KB 2127 LYS cc_start: 0.8897 (ttpp) cc_final: 0.8618 (pttm) REVERT: W 6 GLU cc_start: 0.7594 (tm-30) cc_final: 0.7371 (tm-30) REVERT: W 17 GLU cc_start: 0.9161 (tp30) cc_final: 0.8908 (tp30) REVERT: W 24 GLU cc_start: 0.9051 (tm-30) cc_final: 0.8828 (tm-30) REVERT: LB 120 LYS cc_start: 0.9432 (tttt) cc_final: 0.8897 (tptm) REVERT: OB 2006 GLU cc_start: 0.8224 (tp30) cc_final: 0.7916 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9174 (tp30) cc_final: 0.8697 (tp30) REVERT: X 6 GLU cc_start: 0.8364 (tp30) cc_final: 0.7808 (tm-30) REVERT: X 10 ARG cc_start: 0.8700 (mmm-85) cc_final: 0.7337 (mtm-85) REVERT: X 24 GLU cc_start: 0.8937 (tm-30) cc_final: 0.8454 (tm-30) REVERT: RB 1017 GLU cc_start: 0.9016 (mm-30) cc_final: 0.8578 (tp30) REVERT: Y 17 GLU cc_start: 0.9068 (tp30) cc_final: 0.8865 (tp30) REVERT: VB 117 GLU cc_start: 0.9088 (tp30) cc_final: 0.8817 (tp30) REVERT: VB 120 LYS cc_start: 0.9502 (tttt) cc_final: 0.8983 (mmtt) REVERT: VB 124 GLU cc_start: 0.8470 (mm-30) cc_final: 0.8269 (mm-30) REVERT: YB 2015 TYR cc_start: 0.9468 (t80) cc_final: 0.9205 (t80) REVERT: ZB 2120 LYS cc_start: 0.9662 (tttt) cc_final: 0.9361 (mptt) outliers start: 142 outliers final: 91 residues processed: 1490 average time/residue: 0.5798 time to fit residues: 1337.5792 Evaluate side-chains 1270 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 93 poor density : 1177 time to evaluate : 4.259 ------------------------------------------------------------------------------- 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 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 0 residue 1118 ILE 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 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 BA residue 2026 LEU Chi-restraints excluded: chain I residue 19 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 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 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 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 2026 LEU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain O residue 25 ILE 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 qA residue 2112 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 10 ARG Chi-restraints excluded: chain V residue 25 ILE 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 2025 ILE Chi-restraints excluded: chain OB residue 2026 LEU 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 ZB residue 2124 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 112 optimal weight: 10.0000 chunk 267 optimal weight: 6.9990 chunk 167 optimal weight: 10.0000 chunk 260 optimal weight: 10.0000 chunk 210 optimal weight: 8.9990 chunk 106 optimal weight: 9.9990 chunk 201 optimal weight: 3.9990 chunk 179 optimal weight: 7.9990 chunk 5 optimal weight: 2.9990 chunk 27 optimal weight: 7.9990 chunk 155 optimal weight: 4.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** b1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** n2101 GLN 01101 GLN NA 101 GLN PA1101 GLN ** RA2101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** lA2101 GLN AB2101 GLN GB 101 GLN Total number of N/Q/H flips: 7 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3400 r_free = 0.3400 target = 0.057619 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3065 r_free = 0.3065 target = 0.045802 restraints weight = 136574.193| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3124 r_free = 0.3124 target = 0.047613 restraints weight = 67981.775| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3162 r_free = 0.3162 target = 0.048874 restraints weight = 41954.235| |-----------------------------------------------------------------------------| r_work (final): 0.3165 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8632 moved from start: 0.3977 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.040 34500 Z= 0.204 Angle : 0.608 5.998 46350 Z= 0.322 Chirality : 0.036 0.198 5550 Planarity : 0.003 0.038 6000 Dihedral : 3.046 12.775 4800 Min Nonbonded Distance : 2.479 Molprobity Statistics. All-atom Clashscore : 11.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 7.21 % Allowed : 29.43 % 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: 6.63 (0.10), residues: 4050 helix: 4.24 (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 72122 TYR 0.028 0.002 TYR U 15 ARG 0.007 0.001 ARG B 10 Details of bonding type rmsd hydrogen bonds : bond 0.03845 ( 3601) hydrogen bonds : angle 4.13791 (10803) covalent geometry : bond 0.00472 (34500) covalent geometry : angle 0.60786 (46350) *********************** 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 1468 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 227 poor density : 1241 time to evaluate : 4.554 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 GLU cc_start: 0.9018 (tp30) cc_final: 0.8805 (tp30) REVERT: A 20 LYS cc_start: 0.9514 (ttmm) cc_final: 0.9212 (ttmm) REVERT: Z 117 GLU cc_start: 0.9097 (tp30) cc_final: 0.8816 (tp30) REVERT: a 1006 GLU cc_start: 0.8263 (tp30) cc_final: 0.7868 (tm-30) REVERT: a 1010 ARG cc_start: 0.9102 (mtt180) cc_final: 0.8818 (tpp80) REVERT: b 1106 GLU cc_start: 0.8483 (tm-30) cc_final: 0.8053 (tm-30) REVERT: b 1108 ASP cc_start: 0.9311 (m-30) cc_final: 0.9095 (m-30) REVERT: b 1110 ARG cc_start: 0.9330 (mtt180) cc_final: 0.8815 (mmm-85) REVERT: c 2010 ARG cc_start: 0.8823 (mmm-85) cc_final: 0.8593 (mtm-85) REVERT: c 2017 GLU cc_start: 0.9003 (tp30) cc_final: 0.8445 (tp30) REVERT: d 2117 GLU cc_start: 0.8667 (mm-30) cc_final: 0.8351 (mm-30) REVERT: B 6 GLU cc_start: 0.8399 (tm-30) cc_final: 0.8115 (tm-30) REVERT: B 17 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8830 (tp30) REVERT: e 117 GLU cc_start: 0.8913 (mm-30) cc_final: 0.8684 (mm-30) REVERT: e 120 LYS cc_start: 0.9614 (tttt) cc_final: 0.9377 (tptm) REVERT: f 1006 GLU cc_start: 0.8218 (tp30) cc_final: 0.7904 (tm-30) REVERT: f 1008 ASP cc_start: 0.9415 (m-30) cc_final: 0.9205 (m-30) REVERT: f 1015 TYR cc_start: 0.9430 (t80) cc_final: 0.9171 (t80) REVERT: f 1017 GLU cc_start: 0.9026 (tp30) cc_final: 0.8743 (tp30) REVERT: h 2006 GLU cc_start: 0.8184 (tp30) cc_final: 0.7966 (tm-30) REVERT: h 2017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8416 (tp30) REVERT: i 2117 GLU cc_start: 0.8836 (mm-30) cc_final: 0.8565 (mm-30) REVERT: C 15 TYR cc_start: 0.9581 (t80) cc_final: 0.9332 (t80) REVERT: C 17 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8706 (tp30) REVERT: j 117 GLU cc_start: 0.8868 (mm-30) cc_final: 0.8540 (mm-30) REVERT: k 1006 GLU cc_start: 0.8272 (tm-30) cc_final: 0.7984 (tm-30) REVERT: k 1017 GLU cc_start: 0.9065 (tp30) cc_final: 0.8740 (tp30) REVERT: m 2006 GLU cc_start: 0.7968 (tp30) cc_final: 0.7521 (tp30) REVERT: m 2010 ARG cc_start: 0.8494 (OUTLIER) cc_final: 0.7997 (mtm-85) REVERT: m 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8521 (tp30) REVERT: n 2117 GLU cc_start: 0.8815 (mm-30) cc_final: 0.8550 (mm-30) REVERT: D 6 GLU cc_start: 0.8417 (tp30) cc_final: 0.8003 (tm-30) REVERT: D 17 GLU cc_start: 0.8950 (tp30) cc_final: 0.8745 (tp30) REVERT: o 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9320 (mt) REVERT: p 1006 GLU cc_start: 0.8255 (tp30) cc_final: 0.7954 (tm-30) REVERT: p 1017 GLU cc_start: 0.9098 (tp30) cc_final: 0.8752 (tp30) REVERT: q 1117 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8670 (mm-30) REVERT: r 2006 GLU cc_start: 0.8526 (tp30) cc_final: 0.8196 (tm-30) REVERT: r 2017 GLU cc_start: 0.9098 (tp30) cc_final: 0.8605 (tp30) REVERT: s 2117 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8607 (mm-30) REVERT: t 117 GLU cc_start: 0.9110 (tp30) cc_final: 0.8808 (tp30) REVERT: t 120 LYS cc_start: 0.9486 (tttt) cc_final: 0.8837 (tptm) REVERT: t 124 GLU cc_start: 0.8786 (mm-30) cc_final: 0.7850 (mm-30) REVERT: u 1006 GLU cc_start: 0.8213 (tp30) cc_final: 0.7825 (tm-30) REVERT: u 1017 GLU cc_start: 0.9156 (tp30) cc_final: 0.8853 (tp30) REVERT: v 1117 GLU cc_start: 0.8891 (mm-30) cc_final: 0.8506 (mm-30) REVERT: w 2006 GLU cc_start: 0.8396 (mm-30) cc_final: 0.7923 (tp30) REVERT: w 2017 GLU cc_start: 0.9087 (tp30) cc_final: 0.8566 (tp30) REVERT: x 2120 LYS cc_start: 0.9495 (tppt) cc_final: 0.9284 (tppt) REVERT: F 10 ARG cc_start: 0.8791 (mmm-85) cc_final: 0.8571 (mmm-85) REVERT: F 17 GLU cc_start: 0.9034 (mm-30) cc_final: 0.8717 (tp30) REVERT: y 117 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8496 (mm-30) REVERT: z 1024 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8572 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9106 (tp30) cc_final: 0.8860 (tp30) REVERT: 0 1120 LYS cc_start: 0.9643 (tttt) cc_final: 0.9431 (tptm) REVERT: 1 2012 LEU cc_start: 0.9743 (OUTLIER) cc_final: 0.9497 (mm) REVERT: 2 2106 GLU cc_start: 0.8356 (tm-30) cc_final: 0.7887 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9185 (mtt180) cc_final: 0.8853 (mmm-85) REVERT: G 17 GLU cc_start: 0.8966 (tp30) cc_final: 0.8749 (tp30) REVERT: 3 117 GLU cc_start: 0.8774 (mm-30) cc_final: 0.8384 (mm-30) REVERT: 3 120 LYS cc_start: 0.9471 (tttt) cc_final: 0.9012 (ttpt) REVERT: 3 124 GLU cc_start: 0.8900 (mm-30) cc_final: 0.8582 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8302 (tp30) cc_final: 0.7753 (tm-30) REVERT: 4 1017 GLU cc_start: 0.9170 (tp30) cc_final: 0.8924 (tp30) REVERT: 5 1117 GLU cc_start: 0.8803 (mm-30) cc_final: 0.8561 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9111 (tp30) cc_final: 0.8600 (tp30) REVERT: H 6 GLU cc_start: 0.8215 (tp30) cc_final: 0.7835 (tm-30) REVERT: H 17 GLU cc_start: 0.8992 (mm-30) cc_final: 0.8469 (tp30) REVERT: 8 117 GLU cc_start: 0.9032 (tp30) cc_final: 0.8733 (tp30) REVERT: 8 120 LYS cc_start: 0.9435 (tttt) cc_final: 0.9164 (ttpt) REVERT: 9 1006 GLU cc_start: 0.8175 (tp30) cc_final: 0.7873 (tm-30) REVERT: BA 2006 GLU cc_start: 0.8208 (tp30) cc_final: 0.7948 (tm-30) REVERT: BA 2017 GLU cc_start: 0.9117 (tp30) cc_final: 0.8751 (tp30) REVERT: I 6 GLU cc_start: 0.8064 (tm-30) cc_final: 0.7690 (tm-30) REVERT: I 17 GLU cc_start: 0.9085 (mm-30) cc_final: 0.8800 (tp30) REVERT: DA 117 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8695 (mm-30) REVERT: DA 120 LYS cc_start: 0.9650 (tttt) cc_final: 0.9417 (tppt) REVERT: EA 1017 GLU cc_start: 0.9062 (tp30) cc_final: 0.8741 (tp30) REVERT: FA 1117 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8723 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8386 (tp30) cc_final: 0.7931 (tp30) REVERT: GA 2017 GLU cc_start: 0.9154 (tp30) cc_final: 0.8950 (tp30) REVERT: J 12 LEU cc_start: 0.9695 (OUTLIER) cc_final: 0.9429 (mm) REVERT: J 17 GLU cc_start: 0.8940 (mm-30) cc_final: 0.8722 (tp30) REVERT: J 20 LYS cc_start: 0.9521 (ttmm) cc_final: 0.9303 (ttmm) REVERT: IA 117 GLU cc_start: 0.8939 (mm-30) cc_final: 0.8716 (mm-30) REVERT: IA 120 LYS cc_start: 0.9591 (tttt) cc_final: 0.9347 (tppp) REVERT: JA 1006 GLU cc_start: 0.8195 (tp30) cc_final: 0.7936 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9135 (tp30) cc_final: 0.8593 (tp30) REVERT: LA 2024 GLU cc_start: 0.9215 (tp30) cc_final: 0.8940 (tp30) REVERT: MA 2117 GLU cc_start: 0.8813 (mm-30) cc_final: 0.8462 (mm-30) REVERT: K 17 GLU cc_start: 0.9126 (tp30) cc_final: 0.8696 (tp30) REVERT: NA 120 LYS cc_start: 0.9652 (tttt) cc_final: 0.9410 (tptm) REVERT: OA 1017 GLU cc_start: 0.9137 (tp30) cc_final: 0.8655 (tp30) REVERT: PA 1106 GLU cc_start: 0.8562 (tm-30) cc_final: 0.7459 (tm-30) REVERT: PA 1108 ASP cc_start: 0.9184 (m-30) cc_final: 0.8882 (m-30) REVERT: PA 1110 ARG cc_start: 0.9451 (mtt180) cc_final: 0.9094 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8809 (mm-30) cc_final: 0.8477 (mm-30) REVERT: QA 2006 GLU cc_start: 0.8393 (tp30) cc_final: 0.8148 (tm-30) REVERT: QA 2010 ARG cc_start: 0.9069 (mmm-85) cc_final: 0.8634 (tpp80) REVERT: QA 2017 GLU cc_start: 0.9182 (tp30) cc_final: 0.8746 (tp30) REVERT: QA 2024 GLU cc_start: 0.9334 (tp30) cc_final: 0.9131 (tp30) REVERT: L 6 GLU cc_start: 0.7927 (tm-30) cc_final: 0.7656 (tm-30) REVERT: L 13 ARG cc_start: 0.9125 (ttm110) cc_final: 0.8893 (ttp-110) REVERT: L 17 GLU cc_start: 0.8992 (mm-30) cc_final: 0.8716 (tp30) REVERT: SA 117 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8421 (mm-30) REVERT: TA 1006 GLU cc_start: 0.7947 (tm-30) cc_final: 0.7680 (tm-30) REVERT: UA 1106 GLU cc_start: 0.8554 (tm-30) cc_final: 0.8323 (tm-30) REVERT: UA 1117 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8663 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9629 (tttt) cc_final: 0.9392 (tptm) REVERT: VA 2017 GLU cc_start: 0.9151 (tp30) cc_final: 0.8558 (tp30) REVERT: WA 2120 LYS cc_start: 0.9592 (tttt) cc_final: 0.8871 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9342 (mm-30) cc_final: 0.9055 (mm-30) REVERT: M 6 GLU cc_start: 0.7969 (tm-30) cc_final: 0.7402 (tm-30) REVERT: M 17 GLU cc_start: 0.9070 (mm-30) cc_final: 0.8704 (tp30) REVERT: XA 117 GLU cc_start: 0.8876 (mm-30) cc_final: 0.8571 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9247 (tp30) cc_final: 0.8807 (tp30) REVERT: ZA 1117 GLU cc_start: 0.8962 (mm-30) cc_final: 0.8619 (mm-30) REVERT: aA 2006 GLU cc_start: 0.7734 (tm-30) cc_final: 0.7529 (tm-30) REVERT: aA 2017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8512 (tp30) REVERT: N 6 GLU cc_start: 0.8432 (tp30) cc_final: 0.8078 (tm-30) REVERT: N 17 GLU cc_start: 0.9103 (tp30) cc_final: 0.8757 (tp30) REVERT: cA 117 GLU cc_start: 0.8819 (mm-30) cc_final: 0.8441 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8347 (tp30) cc_final: 0.7960 (tm-30) REVERT: dA 1010 ARG cc_start: 0.9014 (mmm-85) cc_final: 0.8619 (tpp80) REVERT: dA 1024 GLU cc_start: 0.9192 (tm-30) cc_final: 0.8789 (tm-30) REVERT: fA 2006 GLU cc_start: 0.8205 (tp30) cc_final: 0.7218 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9095 (tp30) cc_final: 0.8617 (tp30) REVERT: gA 2117 GLU cc_start: 0.8744 (mm-30) cc_final: 0.8415 (mm-30) REVERT: O 6 GLU cc_start: 0.8309 (tp30) cc_final: 0.7851 (tm-30) REVERT: O 10 ARG cc_start: 0.9125 (mmm-85) cc_final: 0.8185 (mpp80) REVERT: O 17 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8712 (tp30) REVERT: hA 117 GLU cc_start: 0.9105 (tp30) cc_final: 0.8815 (tp30) REVERT: jA 1117 GLU cc_start: 0.8864 (mm-30) cc_final: 0.8533 (mm-30) REVERT: kA 2010 ARG cc_start: 0.8759 (mmm-85) cc_final: 0.8258 (mtm-85) REVERT: kA 2017 GLU cc_start: 0.9130 (tp30) cc_final: 0.8555 (tp30) REVERT: lA 2106 GLU cc_start: 0.8602 (tm-30) cc_final: 0.8395 (tm-30) REVERT: P 6 GLU cc_start: 0.8037 (tm-30) cc_final: 0.7691 (tm-30) REVERT: nA 1006 GLU cc_start: 0.8525 (mm-30) cc_final: 0.8276 (mm-30) REVERT: oA 1120 LYS cc_start: 0.9609 (tttt) cc_final: 0.9379 (tppt) REVERT: pA 2006 GLU cc_start: 0.8367 (tp30) cc_final: 0.8066 (tm-30) REVERT: pA 2010 ARG cc_start: 0.8700 (mmm-85) cc_final: 0.7436 (mtm-85) REVERT: pA 2017 GLU cc_start: 0.9068 (tp30) cc_final: 0.8582 (tp30) REVERT: qA 2117 GLU cc_start: 0.8771 (mm-30) cc_final: 0.8406 (mm-30) REVERT: Q 17 GLU cc_start: 0.9114 (mm-30) cc_final: 0.8619 (tp30) REVERT: sA 1006 GLU cc_start: 0.8410 (tp30) cc_final: 0.8057 (tp30) REVERT: sA 1017 GLU cc_start: 0.9115 (tp30) cc_final: 0.8721 (tp30) REVERT: uA 2006 GLU cc_start: 0.8101 (tp30) cc_final: 0.7880 (tm-30) REVERT: vA 2101 GLN cc_start: 0.8032 (OUTLIER) cc_final: 0.7736 (tm-30) REVERT: vA 2117 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8398 (mm-30) REVERT: R 6 GLU cc_start: 0.8325 (tp30) cc_final: 0.7991 (tm-30) REVERT: R 10 ARG cc_start: 0.9158 (mmm-85) cc_final: 0.8530 (mmm-85) REVERT: R 17 GLU cc_start: 0.9122 (tp30) cc_final: 0.8721 (tp30) REVERT: wA 117 GLU cc_start: 0.8800 (mm-30) cc_final: 0.8459 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8434 (tp30) cc_final: 0.7392 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8819 (mmm-85) cc_final: 0.7919 (mpp80) REVERT: xA 1017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8812 (tp30) REVERT: xA 1024 GLU cc_start: 0.9041 (tm-30) cc_final: 0.8650 (tm-30) REVERT: yA 1117 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8708 (mp0) REVERT: zA 2017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8748 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8858 (mm-30) cc_final: 0.8575 (mm-30) REVERT: S 6 GLU cc_start: 0.8283 (tp30) cc_final: 0.7893 (tm-30) REVERT: 1A 117 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8548 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8380 (tp30) cc_final: 0.7751 (tm-30) REVERT: 2A 1010 ARG cc_start: 0.8783 (mtt180) cc_final: 0.8299 (tpp80) REVERT: 3A 1117 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8409 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8381 (tp30) cc_final: 0.7975 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9101 (tp30) cc_final: 0.8625 (tp30) REVERT: T 6 GLU cc_start: 0.8163 (tp30) cc_final: 0.7872 (tm-30) REVERT: 7A 1024 GLU cc_start: 0.9100 (tm-30) cc_final: 0.8892 (tm-30) REVERT: 8A 1108 ASP cc_start: 0.9345 (m-30) cc_final: 0.9121 (m-30) REVERT: 8A 1117 GLU cc_start: 0.8880 (mm-30) cc_final: 0.8603 (mm-30) REVERT: 8A 1120 LYS cc_start: 0.9644 (tttt) cc_final: 0.9416 (tppt) REVERT: 9A 2006 GLU cc_start: 0.8012 (tm-30) cc_final: 0.7739 (tm-30) REVERT: 9A 2012 LEU cc_start: 0.9710 (OUTLIER) cc_final: 0.9507 (mm) REVERT: AB 2117 GLU cc_start: 0.8932 (mm-30) cc_final: 0.8653 (mm-30) REVERT: U 6 GLU cc_start: 0.8508 (tp30) cc_final: 0.8227 (tm-30) REVERT: U 24 GLU cc_start: 0.9120 (tm-30) cc_final: 0.8614 (tm-30) REVERT: BB 117 GLU cc_start: 0.8716 (mm-30) cc_final: 0.8413 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8408 (tp30) cc_final: 0.8145 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9049 (tp30) cc_final: 0.8791 (tp30) REVERT: CB 1024 GLU cc_start: 0.9049 (tm-30) cc_final: 0.8717 (tm-30) REVERT: EB 2017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8668 (tp30) REVERT: FB 2117 GLU cc_start: 0.9156 (tp30) cc_final: 0.8843 (tp30) REVERT: V 6 GLU cc_start: 0.8224 (tp30) cc_final: 0.7193 (tp30) REVERT: V 10 ARG cc_start: 0.8910 (OUTLIER) cc_final: 0.7881 (mtm-85) REVERT: V 17 GLU cc_start: 0.9068 (mm-30) cc_final: 0.8733 (tp30) REVERT: HB 1017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8800 (tp30) REVERT: KB 2127 LYS cc_start: 0.8791 (ttpp) cc_final: 0.8308 (pttm) REVERT: W 17 GLU cc_start: 0.9204 (tp30) cc_final: 0.8866 (tp30) REVERT: W 24 GLU cc_start: 0.9113 (tm-30) cc_final: 0.8882 (tm-30) REVERT: LB 120 LYS cc_start: 0.9341 (tttt) cc_final: 0.8975 (ttpt) REVERT: LB 124 GLU cc_start: 0.8721 (mm-30) cc_final: 0.8399 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9038 (tp30) cc_final: 0.8505 (tp30) REVERT: OB 2006 GLU cc_start: 0.8224 (tp30) cc_final: 0.7836 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9182 (tp30) cc_final: 0.8726 (tp30) REVERT: PB 2117 GLU cc_start: 0.8884 (mm-30) cc_final: 0.8659 (mm-30) REVERT: X 6 GLU cc_start: 0.8419 (tp30) cc_final: 0.7851 (tm-30) REVERT: X 10 ARG cc_start: 0.8757 (mmm-85) cc_final: 0.8209 (mtm-85) REVERT: RB 1017 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8550 (tp30) REVERT: Y 17 GLU cc_start: 0.9138 (tp30) cc_final: 0.8906 (tp30) REVERT: VB 117 GLU cc_start: 0.9075 (tp30) cc_final: 0.8752 (tp30) REVERT: VB 120 LYS cc_start: 0.9487 (tttt) cc_final: 0.8883 (mmtt) REVERT: VB 124 GLU cc_start: 0.8563 (mm-30) cc_final: 0.8309 (mm-30) REVERT: XB 1108 ASP cc_start: 0.9298 (m-30) cc_final: 0.9093 (m-30) REVERT: YB 2015 TYR cc_start: 0.9463 (t80) cc_final: 0.9227 (t80) REVERT: ZB 2117 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8408 (mm-30) REVERT: ZB 2120 LYS cc_start: 0.9645 (tttt) cc_final: 0.9392 (mptt) outliers start: 227 outliers final: 151 residues processed: 1319 average time/residue: 0.5480 time to fit residues: 1108.0732 Evaluate side-chains 1242 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 157 poor density : 1085 time to evaluate : 3.859 ------------------------------------------------------------------------------- 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 c residue 2025 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 2010 ARG 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 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 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 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 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 dA residue 1025 ILE 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 iA residue 1018 ILE Chi-restraints excluded: chain iA residue 1025 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 nA residue 1026 LEU Chi-restraints excluded: chain pA residue 2012 LEU 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 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 2101 GLN 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 2012 LEU 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 10 ARG Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain IB residue 1118 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 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 223 optimal weight: 9.9990 chunk 229 optimal weight: 6.9990 chunk 277 optimal weight: 0.9990 chunk 158 optimal weight: 3.9990 chunk 119 optimal weight: 0.9990 chunk 66 optimal weight: 3.9990 chunk 86 optimal weight: 0.9980 chunk 84 optimal weight: 1.9990 chunk 189 optimal weight: 0.8980 chunk 34 optimal weight: 10.0000 chunk 36 optimal weight: 4.9990 overall best weight: 1.1786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b1101 GLN e 101 GLN i2101 GLN ** t 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** y 101 GLN DA 101 GLN IA 101 GLN RA2101 GLN oA1101 GLN qA2101 GLN 0A2101 GLN 6A 101 GLN ** UB2101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3494 r_free = 0.3494 target = 0.061701 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.3172 r_free = 0.3172 target = 0.049742 restraints weight = 129057.562| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.3232 r_free = 0.3232 target = 0.051642 restraints weight = 63105.908| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.052994 restraints weight = 38088.554| |-----------------------------------------------------------------------------| r_work (final): 0.3275 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8540 moved from start: 0.4578 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 34500 Z= 0.124 Angle : 0.573 6.288 46350 Z= 0.300 Chirality : 0.032 0.165 5550 Planarity : 0.003 0.040 6000 Dihedral : 3.051 12.485 4800 Min Nonbonded Distance : 2.466 Molprobity Statistics. All-atom Clashscore : 10.64 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 6.16 % Allowed : 31.24 % Favored : 62.60 % 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: 7.14 (0.09), residues: 4050 helix: 4.56 (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 HISyA1122 TYR 0.023 0.001 TYRGA2015 ARG 0.007 0.000 ARG C 10 Details of bonding type rmsd hydrogen bonds : bond 0.02572 ( 3601) hydrogen bonds : angle 3.49803 (10803) covalent geometry : bond 0.00299 (34500) covalent geometry : angle 0.57344 (46350) *********************** 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 1637 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 194 poor density : 1443 time to evaluate : 4.212 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: A 6 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7633 (tm-30) REVERT: A 17 GLU cc_start: 0.9038 (tp30) cc_final: 0.8811 (tp30) REVERT: Z 117 GLU cc_start: 0.9033 (tp30) cc_final: 0.8811 (tp30) REVERT: a 1006 GLU cc_start: 0.8225 (tp30) cc_final: 0.7698 (tm-30) REVERT: a 1010 ARG cc_start: 0.9082 (mtt180) cc_final: 0.8760 (mmm-85) REVERT: c 2006 GLU cc_start: 0.7635 (tm-30) cc_final: 0.7429 (tm-30) REVERT: c 2017 GLU cc_start: 0.9004 (tp30) cc_final: 0.8520 (tm-30) REVERT: d 2117 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8509 (mm-30) REVERT: e 106 GLU cc_start: 0.8464 (tm-30) cc_final: 0.8251 (tm-30) REVERT: e 117 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8708 (mm-30) REVERT: e 120 LYS cc_start: 0.9631 (tttt) cc_final: 0.9396 (tptm) REVERT: f 1006 GLU cc_start: 0.7958 (tp30) cc_final: 0.7748 (tm-30) REVERT: f 1017 GLU cc_start: 0.8990 (tp30) cc_final: 0.8472 (tp30) REVERT: f 1024 GLU cc_start: 0.9006 (tm-30) cc_final: 0.8721 (tm-30) REVERT: g 1117 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8694 (mm-30) REVERT: h 2006 GLU cc_start: 0.8202 (tp30) cc_final: 0.7884 (tm-30) REVERT: h 2015 TYR cc_start: 0.9416 (t80) cc_final: 0.9157 (t80) REVERT: h 2017 GLU cc_start: 0.8967 (tp30) cc_final: 0.8348 (tp30) REVERT: i 2117 GLU cc_start: 0.8813 (mm-30) cc_final: 0.8500 (mm-30) REVERT: C 6 GLU cc_start: 0.8229 (tm-30) cc_final: 0.7825 (tm-30) REVERT: C 15 TYR cc_start: 0.9487 (t80) cc_final: 0.9131 (t80) REVERT: C 17 GLU cc_start: 0.8952 (mm-30) cc_final: 0.8691 (tp30) REVERT: j 113 ARG cc_start: 0.9109 (mtt180) cc_final: 0.8820 (mtm-85) REVERT: j 117 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8510 (mm-30) REVERT: j 124 GLU cc_start: 0.9481 (mm-30) cc_final: 0.9256 (mm-30) REVERT: k 1017 GLU cc_start: 0.8992 (tp30) cc_final: 0.8671 (tp30) REVERT: m 2017 GLU cc_start: 0.9029 (tp30) cc_final: 0.8496 (tp30) REVERT: n 2117 GLU cc_start: 0.8833 (mm-30) cc_final: 0.8496 (mm-30) REVERT: D 6 GLU cc_start: 0.8194 (tp30) cc_final: 0.7825 (mm-30) REVERT: D 17 GLU cc_start: 0.8980 (tp30) cc_final: 0.8662 (tp30) REVERT: p 1010 ARG cc_start: 0.8894 (mmm-85) cc_final: 0.8396 (mtm-85) REVERT: p 1017 GLU cc_start: 0.9101 (tp30) cc_final: 0.8783 (tp30) REVERT: q 1113 ARG cc_start: 0.9028 (mtt180) cc_final: 0.8753 (mtm-85) REVERT: q 1117 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8589 (mm-30) REVERT: r 2006 GLU cc_start: 0.8337 (tp30) cc_final: 0.8067 (tm-30) REVERT: r 2017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8644 (tm-30) REVERT: r 2019 LEU cc_start: 0.9409 (OUTLIER) cc_final: 0.9039 (mm) REVERT: s 2117 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8656 (mm-30) REVERT: s 2124 GLU cc_start: 0.9154 (mm-30) cc_final: 0.8920 (mm-30) REVERT: E 6 GLU cc_start: 0.7551 (tm-30) cc_final: 0.6129 (tm-30) REVERT: E 10 ARG cc_start: 0.8488 (tpp80) cc_final: 0.7951 (mpp80) REVERT: t 108 ASP cc_start: 0.9218 (m-30) cc_final: 0.8992 (m-30) REVERT: t 117 GLU cc_start: 0.9062 (tp30) cc_final: 0.8705 (tp30) REVERT: t 120 LYS cc_start: 0.9590 (tttt) cc_final: 0.8957 (tptm) REVERT: t 124 GLU cc_start: 0.8860 (mm-30) cc_final: 0.7965 (mm-30) REVERT: u 1017 GLU cc_start: 0.9137 (tp30) cc_final: 0.8775 (tp30) REVERT: v 1106 GLU cc_start: 0.8334 (tm-30) cc_final: 0.8131 (tm-30) REVERT: v 1110 ARG cc_start: 0.9414 (mtt180) cc_final: 0.9175 (mtm-85) REVERT: v 1117 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8671 (mm-30) REVERT: w 2006 GLU cc_start: 0.8482 (mm-30) cc_final: 0.8238 (mm-30) REVERT: w 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8587 (tp30) REVERT: x 2120 LYS cc_start: 0.9537 (tppt) cc_final: 0.9253 (tppt) REVERT: F 17 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8645 (tp30) REVERT: y 117 GLU cc_start: 0.8938 (mm-30) cc_final: 0.8599 (mm-30) REVERT: 0 1117 GLU cc_start: 0.9107 (tp30) cc_final: 0.8847 (tp30) REVERT: 0 1120 LYS cc_start: 0.9676 (tttt) cc_final: 0.9435 (tptm) REVERT: 1 2006 GLU cc_start: 0.8546 (mm-30) cc_final: 0.8162 (mm-30) REVERT: 2 2106 GLU cc_start: 0.8327 (tm-30) cc_final: 0.7884 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9181 (mtt180) cc_final: 0.8774 (mmm-85) REVERT: G 6 GLU cc_start: 0.8824 (tp30) cc_final: 0.8434 (tp30) REVERT: G 17 GLU cc_start: 0.8943 (tp30) cc_final: 0.8499 (tp30) REVERT: 3 106 GLU cc_start: 0.8520 (tm-30) cc_final: 0.7282 (tm-30) REVERT: 3 110 ARG cc_start: 0.9292 (mtt180) cc_final: 0.8936 (mmm-85) REVERT: 3 117 GLU cc_start: 0.8810 (mm-30) cc_final: 0.8411 (mm-30) REVERT: 3 120 LYS cc_start: 0.9525 (tttt) cc_final: 0.9013 (ttpt) REVERT: 3 124 GLU cc_start: 0.8934 (mm-30) cc_final: 0.8570 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8088 (tp30) cc_final: 0.7573 (tp30) REVERT: 4 1017 GLU cc_start: 0.9117 (tp30) cc_final: 0.8761 (tp30) REVERT: 5 1117 GLU cc_start: 0.8807 (mm-30) cc_final: 0.8527 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9033 (tp30) cc_final: 0.8450 (tp30) REVERT: 7 2117 GLU cc_start: 0.8687 (mm-30) cc_final: 0.8364 (mm-30) REVERT: H 6 GLU cc_start: 0.8104 (tp30) cc_final: 0.7775 (tm-30) REVERT: H 17 GLU cc_start: 0.8941 (mm-30) cc_final: 0.8539 (tp30) REVERT: 8 117 GLU cc_start: 0.8975 (tp30) cc_final: 0.8690 (tp30) REVERT: 8 120 LYS cc_start: 0.9431 (tttt) cc_final: 0.9113 (ttpt) REVERT: 9 1006 GLU cc_start: 0.7887 (tp30) cc_final: 0.7624 (tm-30) REVERT: BA 2010 ARG cc_start: 0.8739 (mmm-85) cc_final: 0.8319 (tpp80) REVERT: BA 2017 GLU cc_start: 0.9079 (tp30) cc_final: 0.8455 (tp30) REVERT: I 6 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7628 (tm-30) REVERT: I 17 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8715 (tp30) REVERT: DA 117 GLU cc_start: 0.9025 (mm-30) cc_final: 0.8666 (mm-30) REVERT: EA 1015 TYR cc_start: 0.9423 (t80) cc_final: 0.9114 (t80) REVERT: EA 1017 GLU cc_start: 0.9018 (tp30) cc_final: 0.8553 (tp30) REVERT: FA 1117 GLU cc_start: 0.9024 (mm-30) cc_final: 0.8472 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8244 (tp30) cc_final: 0.7799 (tm-30) REVERT: GA 2010 ARG cc_start: 0.8582 (mmm-85) cc_final: 0.8043 (mtt90) REVERT: HA 2106 GLU cc_start: 0.8352 (tm-30) cc_final: 0.8139 (tm-30) REVERT: HA 2124 GLU cc_start: 0.9347 (tp30) cc_final: 0.9115 (mm-30) REVERT: J 6 GLU cc_start: 0.8015 (tm-30) cc_final: 0.7786 (tm-30) REVERT: J 12 LEU cc_start: 0.9635 (OUTLIER) cc_final: 0.9345 (mm) REVERT: J 15 TYR cc_start: 0.9348 (t80) cc_final: 0.9034 (t80) REVERT: IA 117 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8700 (mm-30) REVERT: IA 120 LYS cc_start: 0.9601 (tttt) cc_final: 0.9340 (tppp) REVERT: JA 1006 GLU cc_start: 0.8065 (tp30) cc_final: 0.7510 (tm-30) REVERT: JA 1010 ARG cc_start: 0.8749 (mmm-85) cc_final: 0.7849 (mtm-85) REVERT: JA 1017 GLU cc_start: 0.9030 (tp30) cc_final: 0.8798 (tp30) REVERT: KA 1106 GLU cc_start: 0.8450 (tm-30) cc_final: 0.8068 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9089 (tp30) cc_final: 0.8622 (tp30) REVERT: LA 2024 GLU cc_start: 0.9235 (tp30) cc_final: 0.8971 (tp30) REVERT: MA 2117 GLU cc_start: 0.8840 (mm-30) cc_final: 0.8588 (mm-30) REVERT: K 6 GLU cc_start: 0.8798 (mm-30) cc_final: 0.8571 (mm-30) REVERT: K 17 GLU cc_start: 0.9105 (tp30) cc_final: 0.8680 (tp30) REVERT: NA 108 ASP cc_start: 0.9232 (m-30) cc_final: 0.9015 (m-30) REVERT: NA 120 LYS cc_start: 0.9622 (tttt) cc_final: 0.9383 (tptm) REVERT: OA 1017 GLU cc_start: 0.9078 (tp30) cc_final: 0.8634 (tp30) REVERT: PA 1110 ARG cc_start: 0.9431 (mtt180) cc_final: 0.9196 (mmm-85) REVERT: PA 1113 ARG cc_start: 0.9009 (mtt180) cc_final: 0.8737 (mtm-85) REVERT: PA 1117 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8246 (mm-30) REVERT: QA 2010 ARG cc_start: 0.9031 (mmm-85) cc_final: 0.8423 (mtm-85) REVERT: QA 2017 GLU cc_start: 0.9142 (tp30) cc_final: 0.8698 (tp30) REVERT: L 17 GLU cc_start: 0.8917 (mm-30) cc_final: 0.8644 (tp30) REVERT: SA 117 GLU cc_start: 0.8889 (mm-30) cc_final: 0.8429 (mm-30) REVERT: UA 1117 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8601 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9655 (tttt) cc_final: 0.9412 (tptm) REVERT: VA 2017 GLU cc_start: 0.9095 (tp30) cc_final: 0.8872 (tp30) REVERT: WA 2120 LYS cc_start: 0.9610 (tttt) cc_final: 0.8916 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9318 (mm-30) cc_final: 0.9041 (mm-30) REVERT: WA 2125 ILE cc_start: 0.9348 (mt) cc_final: 0.9097 (tt) REVERT: M 6 GLU cc_start: 0.7840 (tm-30) cc_final: 0.7531 (tm-30) REVERT: M 8 ASP cc_start: 0.9169 (m-30) cc_final: 0.8968 (m-30) REVERT: M 17 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8719 (tp30) REVERT: XA 117 GLU cc_start: 0.8847 (mm-30) cc_final: 0.8500 (mm-30) REVERT: YA 1006 GLU cc_start: 0.8081 (tm-30) cc_final: 0.6440 (tm-30) REVERT: YA 1017 GLU cc_start: 0.9238 (tp30) cc_final: 0.8710 (tp30) REVERT: ZA 1106 GLU cc_start: 0.8486 (tm-30) cc_final: 0.8181 (tm-30) REVERT: ZA 1110 ARG cc_start: 0.9368 (mtt180) cc_final: 0.9072 (mmm-85) REVERT: ZA 1113 ARG cc_start: 0.8992 (mtt180) cc_final: 0.8670 (mtm-85) REVERT: ZA 1117 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8564 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9085 (tp30) cc_final: 0.8482 (tp30) REVERT: N 6 GLU cc_start: 0.8262 (tp30) cc_final: 0.7903 (tm-30) REVERT: N 17 GLU cc_start: 0.9044 (tp30) cc_final: 0.8720 (tp30) REVERT: cA 117 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8574 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8209 (tp30) cc_final: 0.7791 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8941 (mmm-85) cc_final: 0.8506 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9044 (tp30) cc_final: 0.8719 (tp30) REVERT: dA 1024 GLU cc_start: 0.9207 (tm-30) cc_final: 0.8814 (tm-30) REVERT: fA 2017 GLU cc_start: 0.9026 (tp30) cc_final: 0.8520 (tp30) REVERT: gA 2110 ARG cc_start: 0.9470 (mtt180) cc_final: 0.9228 (mtm180) REVERT: gA 2117 GLU cc_start: 0.8737 (mm-30) cc_final: 0.8481 (mm-30) REVERT: O 6 GLU cc_start: 0.7897 (tp30) cc_final: 0.7634 (tm-30) REVERT: O 10 ARG cc_start: 0.9040 (mmm-85) cc_final: 0.8558 (tpp80) REVERT: O 17 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8694 (tp30) REVERT: hA 117 GLU cc_start: 0.9076 (tp30) cc_final: 0.8800 (tp30) REVERT: iA 1012 LEU cc_start: 0.9680 (OUTLIER) cc_final: 0.9379 (mm) REVERT: jA 1106 GLU cc_start: 0.8404 (tm-30) cc_final: 0.8085 (tm-30) REVERT: jA 1117 GLU cc_start: 0.8916 (mm-30) cc_final: 0.8597 (mm-30) REVERT: kA 2010 ARG cc_start: 0.8456 (mmm-85) cc_final: 0.8052 (mmm-85) REVERT: kA 2017 GLU cc_start: 0.9085 (tp30) cc_final: 0.8881 (tp30) REVERT: lA 2106 GLU cc_start: 0.8580 (tm-30) cc_final: 0.8352 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8737 (mm-30) cc_final: 0.8383 (mp0) REVERT: P 6 GLU cc_start: 0.7852 (tm-30) cc_final: 0.7580 (tm-30) REVERT: P 17 GLU cc_start: 0.9112 (tp30) cc_final: 0.8786 (tp30) REVERT: nA 1006 GLU cc_start: 0.8487 (mm-30) cc_final: 0.8008 (mm-30) REVERT: oA 1120 LYS cc_start: 0.9613 (tttt) cc_final: 0.9397 (tppt) REVERT: pA 2006 GLU cc_start: 0.8238 (tp30) cc_final: 0.7881 (tm-30) REVERT: pA 2017 GLU cc_start: 0.9078 (tp30) cc_final: 0.8644 (tp30) REVERT: qA 2110 ARG cc_start: 0.9506 (mtt180) cc_final: 0.9225 (mmm-85) REVERT: qA 2117 GLU cc_start: 0.8774 (mm-30) cc_final: 0.8303 (mm-30) REVERT: Q 17 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8614 (tp30) REVERT: rA 110 ARG cc_start: 0.9431 (mtt180) cc_final: 0.9167 (mmm-85) REVERT: sA 1017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8630 (tp30) REVERT: uA 2017 GLU cc_start: 0.9170 (tp30) cc_final: 0.8835 (tp30) REVERT: vA 2117 GLU cc_start: 0.8752 (mm-30) cc_final: 0.8367 (mm-30) REVERT: R 6 GLU cc_start: 0.8213 (tp30) cc_final: 0.7889 (tm-30) REVERT: R 17 GLU cc_start: 0.9045 (tp30) cc_final: 0.8688 (tp30) REVERT: wA 117 GLU cc_start: 0.8790 (mm-30) cc_final: 0.8428 (mm-30) REVERT: xA 1005 LEU cc_start: 0.8744 (mp) cc_final: 0.8525 (mt) REVERT: xA 1006 GLU cc_start: 0.8242 (tp30) cc_final: 0.7801 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8800 (mmm-85) cc_final: 0.8181 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9162 (tp30) cc_final: 0.8904 (tp30) REVERT: yA 1117 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8779 (mm-30) REVERT: zA 2006 GLU cc_start: 0.8712 (mm-30) cc_final: 0.7786 (mm-30) REVERT: zA 2015 TYR cc_start: 0.9314 (t80) cc_final: 0.9076 (t80) REVERT: zA 2017 GLU cc_start: 0.9119 (tp30) cc_final: 0.8687 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8845 (mm-30) cc_final: 0.8461 (mm-30) REVERT: S 6 GLU cc_start: 0.8099 (tp30) cc_final: 0.7664 (tm-30) REVERT: 1A 117 GLU cc_start: 0.9034 (mm-30) cc_final: 0.8633 (mm-30) REVERT: 3A 1117 GLU cc_start: 0.8871 (mm-30) cc_final: 0.8492 (mm-30) REVERT: 4A 2017 GLU cc_start: 0.9058 (tp30) cc_final: 0.8537 (tp30) REVERT: T 6 GLU cc_start: 0.8013 (tp30) cc_final: 0.7668 (tm-30) REVERT: 6A 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9166 (mt) REVERT: 7A 1006 GLU cc_start: 0.8578 (mm-30) cc_final: 0.8111 (mm-30) REVERT: 7A 1015 TYR cc_start: 0.9518 (t80) cc_final: 0.9225 (t80) REVERT: 8A 1110 ARG cc_start: 0.9374 (mtt180) cc_final: 0.9139 (mtp85) REVERT: 8A 1117 GLU cc_start: 0.8866 (mm-30) cc_final: 0.8595 (mm-30) REVERT: 9A 2010 ARG cc_start: 0.8527 (mmm-85) cc_final: 0.7999 (mmm-85) REVERT: AB 2117 GLU cc_start: 0.8938 (mm-30) cc_final: 0.8641 (mm-30) REVERT: U 6 GLU cc_start: 0.8390 (tp30) cc_final: 0.8120 (mm-30) REVERT: U 24 GLU cc_start: 0.9150 (tm-30) cc_final: 0.8622 (tm-30) REVERT: BB 117 GLU cc_start: 0.8796 (mm-30) cc_final: 0.8496 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8221 (tp30) cc_final: 0.8003 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9065 (tp30) cc_final: 0.8746 (tp30) REVERT: EB 2013 ARG cc_start: 0.8884 (ttm110) cc_final: 0.8668 (ttp-110) REVERT: EB 2017 GLU cc_start: 0.9028 (tp30) cc_final: 0.8569 (tp30) REVERT: FB 2106 GLU cc_start: 0.8366 (tm-30) cc_final: 0.7384 (tm-30) REVERT: FB 2110 ARG cc_start: 0.9304 (mtt180) cc_final: 0.8865 (mmm-85) REVERT: FB 2117 GLU cc_start: 0.9120 (tp30) cc_final: 0.8838 (tp30) REVERT: V 6 GLU cc_start: 0.8083 (tp30) cc_final: 0.7283 (mm-30) REVERT: V 10 ARG cc_start: 0.8882 (OUTLIER) cc_final: 0.8551 (mtm-85) REVERT: V 17 GLU cc_start: 0.8974 (mm-30) cc_final: 0.8559 (tp30) REVERT: HB 1006 GLU cc_start: 0.8005 (tm-30) cc_final: 0.7355 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8596 (mmm-85) cc_final: 0.8199 (tpp80) REVERT: HB 1017 GLU cc_start: 0.9035 (tp30) cc_final: 0.8591 (tp30) REVERT: JB 2006 GLU cc_start: 0.8087 (tm-30) cc_final: 0.7554 (tm-30) REVERT: JB 2017 GLU cc_start: 0.8949 (tp30) cc_final: 0.8430 (tp30) REVERT: KB 2127 LYS cc_start: 0.8876 (ttpp) cc_final: 0.8646 (pttm) REVERT: W 17 GLU cc_start: 0.9170 (tp30) cc_final: 0.8857 (tp30) REVERT: W 24 GLU cc_start: 0.9143 (tm-30) cc_final: 0.8832 (tm-30) REVERT: LB 106 GLU cc_start: 0.8486 (tm-30) cc_final: 0.7611 (tm-30) REVERT: LB 110 ARG cc_start: 0.9441 (mtt180) cc_final: 0.9032 (mmm-85) REVERT: LB 117 GLU cc_start: 0.8984 (mm-30) cc_final: 0.8744 (mm-30) REVERT: LB 120 LYS cc_start: 0.9411 (tttt) cc_final: 0.9092 (tptm) REVERT: LB 124 GLU cc_start: 0.8773 (mm-30) cc_final: 0.8326 (mt-10) REVERT: MB 1010 ARG cc_start: 0.8933 (tpp80) cc_final: 0.8725 (mtt90) REVERT: MB 1017 GLU cc_start: 0.9045 (tp30) cc_final: 0.8461 (tp30) REVERT: NB 1120 LYS cc_start: 0.9665 (tppt) cc_final: 0.9453 (pptt) REVERT: OB 2006 GLU cc_start: 0.8085 (tp30) cc_final: 0.7808 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9133 (tp30) cc_final: 0.8680 (tp30) REVERT: PB 2117 GLU cc_start: 0.8846 (mm-30) cc_final: 0.8534 (mm-30) REVERT: X 6 GLU cc_start: 0.8345 (tp30) cc_final: 0.7723 (tm-30) REVERT: X 10 ARG cc_start: 0.8707 (mmm-85) cc_final: 0.7541 (mtm-85) REVERT: RB 1006 GLU cc_start: 0.8364 (mm-30) cc_final: 0.7722 (tm-30) REVERT: RB 1010 ARG cc_start: 0.8973 (mmm-85) cc_final: 0.7924 (mtm-85) REVERT: RB 1017 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8527 (tp30) REVERT: SB 1108 ASP cc_start: 0.9144 (m-30) cc_final: 0.8905 (m-30) REVERT: SB 1110 ARG cc_start: 0.9239 (mtt180) cc_final: 0.8737 (tmt170) REVERT: UB 2117 GLU cc_start: 0.8729 (OUTLIER) cc_final: 0.8425 (mm-30) REVERT: Y 17 GLU cc_start: 0.9106 (tp30) cc_final: 0.8690 (tm-30) REVERT: VB 117 GLU cc_start: 0.8954 (tp30) cc_final: 0.8709 (tp30) REVERT: VB 120 LYS cc_start: 0.9494 (tttt) cc_final: 0.8762 (mmtt) REVERT: VB 124 GLU cc_start: 0.8645 (mm-30) cc_final: 0.8327 (mm-30) REVERT: WB 1024 GLU cc_start: 0.9021 (tm-30) cc_final: 0.8730 (tm-30) REVERT: ZB 2120 LYS cc_start: 0.9638 (tttt) cc_final: 0.9381 (mptt) outliers start: 194 outliers final: 115 residues processed: 1532 average time/residue: 0.5452 time to fit residues: 1294.5930 Evaluate side-chains 1322 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 120 poor density : 1202 time to evaluate : 4.881 ------------------------------------------------------------------------------- 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 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain f residue 1018 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 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 C residue 26 LEU Chi-restraints excluded: chain D residue 25 ILE 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 w residue 2012 LEU Chi-restraints excluded: chain x residue 2124 GLU 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 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE 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 8 residue 112 LEU Chi-restraints excluded: chain 9 residue 1025 ILE Chi-restraints excluded: chain 9 residue 1026 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 K residue 26 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1026 LEU Chi-restraints excluded: chain PA residue 1124 GLU Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain TA residue 1019 LEU 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 M residue 26 LEU Chi-restraints excluded: chain YA residue 1019 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain gA residue 2124 GLU Chi-restraints excluded: chain O residue 26 LEU 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 nA residue 1012 LEU 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 Q residue 5 LEU Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 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 2112 LEU 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 AB residue 2118 ILE Chi-restraints excluded: chain U residue 19 LEU 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 EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain V residue 10 ARG 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 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 QB residue 124 GLU Chi-restraints excluded: chain UB residue 2117 GLU 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 81 optimal weight: 10.0000 chunk 209 optimal weight: 1.9990 chunk 277 optimal weight: 0.9990 chunk 259 optimal weight: 6.9990 chunk 14 optimal weight: 6.9990 chunk 255 optimal weight: 8.9990 chunk 223 optimal weight: 10.0000 chunk 176 optimal weight: 9.9990 chunk 295 optimal weight: 8.9990 chunk 31 optimal weight: 6.9990 chunk 75 optimal weight: 2.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: i2101 GLN j 101 GLN l1101 GLN CA2101 GLN MA2101 GLN XA 101 GLN ZA1101 GLN rA 101 GLN yA1122 HIS AB2101 GLN IB1101 GLN SB1101 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3435 r_free = 0.3435 target = 0.058809 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3121 r_free = 0.3121 target = 0.047055 restraints weight = 133740.093| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3176 r_free = 0.3176 target = 0.048790 restraints weight = 66498.869| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3208 r_free = 0.3208 target = 0.049904 restraints weight = 41103.103| |-----------------------------------------------------------------------------| r_work (final): 0.3209 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8624 moved from start: 0.4792 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= 0.173 Angle : 0.633 6.864 46350 Z= 0.337 Chirality : 0.035 0.215 5550 Planarity : 0.003 0.036 6000 Dihedral : 3.014 12.759 4800 Min Nonbonded Distance : 2.426 Molprobity Statistics. All-atom Clashscore : 12.11 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 9.65 % Allowed : 31.68 % Favored : 58.67 % 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: 6.68 (0.10), residues: 4050 helix: 4.27 (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 HISyA1122 TYR 0.030 0.002 TYRMB1015 ARG 0.005 0.000 ARGYA1010 Details of bonding type rmsd hydrogen bonds : bond 0.03390 ( 3601) hydrogen bonds : angle 4.03037 (10803) covalent geometry : bond 0.00419 (34500) covalent geometry : angle 0.63339 (46350) *********************** 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 1531 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 304 poor density : 1227 time to evaluate : 6.621 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: A 6 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7568 (tm-30) REVERT: A 17 GLU cc_start: 0.9076 (tp30) cc_final: 0.8823 (tp30) REVERT: Z 117 GLU cc_start: 0.8983 (tp30) cc_final: 0.8769 (tp30) REVERT: Z 124 GLU cc_start: 0.9299 (mm-30) cc_final: 0.8882 (mm-30) REVERT: a 1006 GLU cc_start: 0.8289 (tp30) cc_final: 0.7834 (tm-30) REVERT: a 1010 ARG cc_start: 0.9120 (mtt180) cc_final: 0.8780 (tpp80) REVERT: c 2006 GLU cc_start: 0.7819 (tm-30) cc_final: 0.7242 (tm-30) REVERT: c 2010 ARG cc_start: 0.8635 (mmm-85) cc_final: 0.8329 (tpp80) REVERT: c 2017 GLU cc_start: 0.9019 (tp30) cc_final: 0.8519 (tm-30) REVERT: d 2117 GLU cc_start: 0.8772 (mm-30) cc_final: 0.8558 (mm-30) REVERT: e 117 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8747 (mm-30) REVERT: e 120 LYS cc_start: 0.9620 (tttt) cc_final: 0.9402 (tptm) REVERT: f 1017 GLU cc_start: 0.9055 (tp30) cc_final: 0.8463 (tp30) REVERT: h 2006 GLU cc_start: 0.8275 (tp30) cc_final: 0.8027 (tm-30) REVERT: h 2017 GLU cc_start: 0.9016 (tp30) cc_final: 0.8345 (tp30) REVERT: i 2117 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8484 (mm-30) REVERT: C 17 GLU cc_start: 0.8995 (mm-30) cc_final: 0.8683 (tp30) REVERT: j 117 GLU cc_start: 0.8938 (mm-30) cc_final: 0.8680 (mm-30) REVERT: j 124 GLU cc_start: 0.9465 (mm-30) cc_final: 0.9264 (mm-30) REVERT: k 1017 GLU cc_start: 0.9004 (tp30) cc_final: 0.8656 (tp30) REVERT: m 2017 GLU cc_start: 0.9067 (tp30) cc_final: 0.8525 (tp30) REVERT: n 2117 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8537 (mm-30) REVERT: D 6 GLU cc_start: 0.8209 (tp30) cc_final: 0.7955 (tm-30) REVERT: D 17 GLU cc_start: 0.9035 (tp30) cc_final: 0.8555 (tp30) REVERT: o 117 GLU cc_start: 0.9013 (mm-30) cc_final: 0.8794 (mm-30) REVERT: p 1006 GLU cc_start: 0.7898 (tm-30) cc_final: 0.7118 (tm-30) REVERT: p 1017 GLU cc_start: 0.9104 (tp30) cc_final: 0.8760 (tp30) REVERT: q 1113 ARG cc_start: 0.9041 (mtt180) cc_final: 0.8828 (mtm-85) REVERT: q 1117 GLU cc_start: 0.8959 (mm-30) cc_final: 0.8602 (mm-30) REVERT: r 2006 GLU cc_start: 0.8432 (tp30) cc_final: 0.8111 (tm-30) REVERT: r 2017 GLU cc_start: 0.9079 (tp30) cc_final: 0.8555 (tp30) REVERT: s 2117 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8707 (mm-30) REVERT: E 6 GLU cc_start: 0.7717 (tm-30) cc_final: 0.7516 (tm-30) REVERT: E 17 GLU cc_start: 0.9082 (tp30) cc_final: 0.8575 (tp30) REVERT: t 117 GLU cc_start: 0.9062 (tp30) cc_final: 0.8728 (tp30) REVERT: t 120 LYS cc_start: 0.9546 (tttt) cc_final: 0.9128 (ttpt) REVERT: t 124 GLU cc_start: 0.8917 (mm-30) cc_final: 0.8393 (mm-30) REVERT: u 1017 GLU cc_start: 0.9106 (tp30) cc_final: 0.8604 (tp30) REVERT: v 1106 GLU cc_start: 0.8358 (tm-30) cc_final: 0.8014 (tm-30) REVERT: v 1110 ARG cc_start: 0.9377 (mtt180) cc_final: 0.9108 (mtm-85) REVERT: v 1117 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8629 (mm-30) REVERT: w 2017 GLU cc_start: 0.9082 (tp30) cc_final: 0.8542 (tp30) REVERT: F 17 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8561 (tp30) REVERT: y 117 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8483 (mm-30) REVERT: y 119 LEU cc_start: 0.9572 (OUTLIER) cc_final: 0.9330 (mm) REVERT: z 1024 GLU cc_start: 0.8961 (tm-30) cc_final: 0.8531 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9099 (tp30) cc_final: 0.8848 (tp30) REVERT: 0 1120 LYS cc_start: 0.9631 (tttt) cc_final: 0.9409 (tptm) REVERT: 1 2012 LEU cc_start: 0.9712 (OUTLIER) cc_final: 0.9492 (mm) REVERT: 2 2106 GLU cc_start: 0.8343 (tm-30) cc_final: 0.7821 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9150 (mtt180) cc_final: 0.8707 (mmm-85) REVERT: G 17 GLU cc_start: 0.8886 (tp30) cc_final: 0.8435 (tp30) REVERT: 3 117 GLU cc_start: 0.8883 (mm-30) cc_final: 0.8516 (mm-30) REVERT: 3 120 LYS cc_start: 0.9534 (tttt) cc_final: 0.9012 (ttpt) REVERT: 3 124 GLU cc_start: 0.8980 (mm-30) cc_final: 0.8600 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8177 (tp30) cc_final: 0.7725 (tp30) REVERT: 4 1017 GLU cc_start: 0.9117 (tp30) cc_final: 0.8661 (tp30) REVERT: 5 1117 GLU cc_start: 0.8841 (mm-30) cc_final: 0.8509 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9083 (tp30) cc_final: 0.8480 (tp30) REVERT: 7 2117 GLU cc_start: 0.8671 (mm-30) cc_final: 0.8429 (mm-30) REVERT: H 6 GLU cc_start: 0.8196 (tp30) cc_final: 0.7826 (tm-30) REVERT: H 17 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8560 (tp30) REVERT: 8 117 GLU cc_start: 0.8966 (tp30) cc_final: 0.8679 (tp30) REVERT: 8 120 LYS cc_start: 0.9379 (tttt) cc_final: 0.9138 (ttpt) REVERT: 9 1006 GLU cc_start: 0.7985 (tp30) cc_final: 0.7651 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9047 (tp30) cc_final: 0.8574 (tp30) REVERT: BA 2017 GLU cc_start: 0.9054 (tp30) cc_final: 0.8611 (tp30) REVERT: I 6 GLU cc_start: 0.8057 (tm-30) cc_final: 0.7742 (tm-30) REVERT: I 17 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8728 (tp30) REVERT: DA 117 GLU cc_start: 0.9080 (mm-30) cc_final: 0.8719 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9028 (tp30) cc_final: 0.8574 (tp30) REVERT: FA 1117 GLU cc_start: 0.9062 (mm-30) cc_final: 0.8670 (mm-30) REVERT: FA 1124 GLU cc_start: 0.9326 (mm-30) cc_final: 0.8871 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8272 (tp30) cc_final: 0.7926 (tm-30) REVERT: HA 2124 GLU cc_start: 0.9333 (tp30) cc_final: 0.9125 (mm-30) REVERT: J 6 GLU cc_start: 0.8036 (tm-30) cc_final: 0.7397 (tm-30) REVERT: J 12 LEU cc_start: 0.9713 (OUTLIER) cc_final: 0.9411 (mm) REVERT: J 15 TYR cc_start: 0.9430 (t80) cc_final: 0.8954 (t80) REVERT: IA 117 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8741 (mm-30) REVERT: IA 120 LYS cc_start: 0.9591 (tttt) cc_final: 0.9320 (tppp) REVERT: JA 1010 ARG cc_start: 0.8801 (mmm-85) cc_final: 0.8468 (mmm-85) REVERT: JA 1017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8713 (tp30) REVERT: LA 2017 GLU cc_start: 0.9185 (tp30) cc_final: 0.8657 (tp30) REVERT: LA 2024 GLU cc_start: 0.9188 (tp30) cc_final: 0.8876 (tp30) REVERT: MA 2117 GLU cc_start: 0.8888 (mm-30) cc_final: 0.8627 (mm-30) REVERT: K 6 GLU cc_start: 0.8775 (mm-30) cc_final: 0.8564 (mm-30) REVERT: K 17 GLU cc_start: 0.9094 (tp30) cc_final: 0.8707 (tp30) REVERT: NA 120 LYS cc_start: 0.9600 (tttt) cc_final: 0.9387 (tptm) REVERT: OA 1017 GLU cc_start: 0.9108 (tp30) cc_final: 0.8627 (tp30) REVERT: PA 1106 GLU cc_start: 0.8594 (tm-30) cc_final: 0.7656 (tm-30) REVERT: PA 1110 ARG cc_start: 0.9431 (mtt180) cc_final: 0.9131 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8799 (mm-30) cc_final: 0.8352 (mm-30) REVERT: QA 2006 GLU cc_start: 0.7962 (tm-30) cc_final: 0.7709 (tm-30) REVERT: QA 2010 ARG cc_start: 0.8963 (mmm-85) cc_final: 0.8739 (mmm-85) REVERT: QA 2017 GLU cc_start: 0.9160 (tp30) cc_final: 0.8728 (tp30) REVERT: L 13 ARG cc_start: 0.9118 (ttm110) cc_final: 0.8844 (ttp-110) REVERT: L 17 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8625 (tp30) REVERT: SA 117 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8471 (mm-30) REVERT: TA 1006 GLU cc_start: 0.8171 (tm-30) cc_final: 0.7931 (tm-30) REVERT: UA 1117 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8686 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9648 (tttt) cc_final: 0.8633 (tptm) REVERT: VA 2017 GLU cc_start: 0.9100 (tp30) cc_final: 0.8866 (tp30) REVERT: WA 2120 LYS cc_start: 0.9602 (tttt) cc_final: 0.8903 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9322 (mm-30) cc_final: 0.9030 (mm-30) REVERT: M 6 GLU cc_start: 0.7858 (tm-30) cc_final: 0.7587 (tm-30) REVERT: M 17 GLU cc_start: 0.9024 (mm-30) cc_final: 0.8684 (tp30) REVERT: XA 117 GLU cc_start: 0.8956 (mm-30) cc_final: 0.8654 (mm-30) REVERT: YA 1006 GLU cc_start: 0.8326 (tm-30) cc_final: 0.7599 (tm-30) REVERT: YA 1010 ARG cc_start: 0.8674 (OUTLIER) cc_final: 0.8175 (mtm-85) REVERT: YA 1017 GLU cc_start: 0.9176 (tp30) cc_final: 0.8657 (tp30) REVERT: ZA 1106 GLU cc_start: 0.8532 (tm-30) cc_final: 0.8266 (tm-30) REVERT: ZA 1117 GLU cc_start: 0.9044 (mm-30) cc_final: 0.8585 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9068 (tp30) cc_final: 0.8496 (tp30) REVERT: N 6 GLU cc_start: 0.8358 (tp30) cc_final: 0.7975 (tm-30) REVERT: N 17 GLU cc_start: 0.9092 (tp30) cc_final: 0.8726 (tp30) REVERT: dA 1006 GLU cc_start: 0.8272 (tp30) cc_final: 0.7759 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8981 (mmm-85) cc_final: 0.8494 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9050 (tp30) cc_final: 0.8753 (tp30) REVERT: dA 1024 GLU cc_start: 0.9164 (tm-30) cc_final: 0.8851 (tm-30) REVERT: fA 2006 GLU cc_start: 0.8575 (mm-30) cc_final: 0.7892 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9020 (tp30) cc_final: 0.8534 (tp30) REVERT: gA 2117 GLU cc_start: 0.8801 (mm-30) cc_final: 0.8568 (mm-30) REVERT: O 10 ARG cc_start: 0.9055 (mmm-85) cc_final: 0.8636 (tpp80) REVERT: O 17 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8647 (tp30) REVERT: hA 117 GLU cc_start: 0.9097 (tp30) cc_final: 0.8777 (tp30) REVERT: iA 1006 GLU cc_start: 0.8823 (mm-30) cc_final: 0.8436 (mm-30) REVERT: iA 1012 LEU cc_start: 0.9670 (OUTLIER) cc_final: 0.9411 (mm) REVERT: jA 1117 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8650 (mm-30) REVERT: kA 2006 GLU cc_start: 0.7933 (tm-30) cc_final: 0.7633 (tm-30) REVERT: kA 2010 ARG cc_start: 0.8573 (mmm-85) cc_final: 0.7958 (mmm-85) REVERT: kA 2017 GLU cc_start: 0.9124 (tp30) cc_final: 0.8903 (tp30) REVERT: lA 2106 GLU cc_start: 0.8578 (tm-30) cc_final: 0.8365 (tm-30) REVERT: P 6 GLU cc_start: 0.7954 (tm-30) cc_final: 0.7604 (tm-30) REVERT: nA 1006 GLU cc_start: 0.8457 (mm-30) cc_final: 0.8185 (mm-30) REVERT: oA 1120 LYS cc_start: 0.9606 (tttt) cc_final: 0.9400 (tppt) REVERT: pA 2010 ARG cc_start: 0.8739 (mmm-85) cc_final: 0.8131 (tpp80) REVERT: pA 2017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8622 (tp30) REVERT: qA 2117 GLU cc_start: 0.8856 (mm-30) cc_final: 0.8437 (mm-30) REVERT: Q 17 GLU cc_start: 0.9032 (mm-30) cc_final: 0.8554 (tp30) REVERT: rA 110 ARG cc_start: 0.9431 (mtt180) cc_final: 0.9189 (mmm-85) REVERT: sA 1017 GLU cc_start: 0.9050 (tp30) cc_final: 0.8628 (tp30) REVERT: tA 1117 GLU cc_start: 0.8975 (mm-30) cc_final: 0.8721 (mm-30) REVERT: uA 2006 GLU cc_start: 0.7911 (tp30) cc_final: 0.7596 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9116 (tp30) cc_final: 0.8802 (tp30) REVERT: vA 2117 GLU cc_start: 0.8873 (mm-30) cc_final: 0.8462 (mm-30) REVERT: R 6 GLU cc_start: 0.8183 (tp30) cc_final: 0.7900 (tm-30) REVERT: R 10 ARG cc_start: 0.9124 (mmm-85) cc_final: 0.8384 (mmm-85) REVERT: R 17 GLU cc_start: 0.9066 (tp30) cc_final: 0.8666 (tp30) REVERT: wA 117 GLU cc_start: 0.8845 (mm-30) cc_final: 0.8448 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8349 (tp30) cc_final: 0.7610 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8801 (mmm-85) cc_final: 0.8078 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9035 (tp30) cc_final: 0.8814 (tp30) REVERT: yA 1117 GLU cc_start: 0.9163 (mm-30) cc_final: 0.8936 (mm-30) REVERT: zA 2006 GLU cc_start: 0.8539 (mm-30) cc_final: 0.8183 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9084 (tp30) cc_final: 0.8662 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8931 (mm-30) cc_final: 0.8655 (mm-30) REVERT: S 6 GLU cc_start: 0.8151 (tp30) cc_final: 0.7808 (tm-30) REVERT: 1A 117 GLU cc_start: 0.9083 (mm-30) cc_final: 0.8643 (mm-30) REVERT: 1A 120 LYS cc_start: 0.9569 (tppp) cc_final: 0.9368 (tptm) REVERT: 2A 1006 GLU cc_start: 0.8508 (tp30) cc_final: 0.8127 (tm-30) REVERT: 3A 1117 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8566 (mm-30) REVERT: 4A 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8573 (tp30) REVERT: T 6 GLU cc_start: 0.8155 (tp30) cc_final: 0.7884 (tm-30) REVERT: 7A 1006 GLU cc_start: 0.8557 (mm-30) cc_final: 0.8224 (mm-30) REVERT: 8A 1117 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8634 (mm-30) REVERT: 9A 2010 ARG cc_start: 0.8453 (mmm-85) cc_final: 0.8162 (tpp80) REVERT: 9A 2012 LEU cc_start: 0.9709 (OUTLIER) cc_final: 0.9503 (mm) REVERT: 9A 2017 GLU cc_start: 0.9036 (tp30) cc_final: 0.8833 (tp30) REVERT: AB 2117 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8654 (mm-30) REVERT: U 6 GLU cc_start: 0.8458 (tp30) cc_final: 0.7916 (tp30) REVERT: U 24 GLU cc_start: 0.9089 (tm-30) cc_final: 0.8541 (tm-30) REVERT: BB 117 GLU cc_start: 0.8852 (mm-30) cc_final: 0.8515 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8326 (tp30) cc_final: 0.8111 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9044 (tp30) cc_final: 0.8677 (tp30) REVERT: EB 2017 GLU cc_start: 0.9040 (tp30) cc_final: 0.8599 (tp30) REVERT: FB 2106 GLU cc_start: 0.8351 (tm-30) cc_final: 0.7942 (tm-30) REVERT: FB 2117 GLU cc_start: 0.9058 (tp30) cc_final: 0.8789 (tp30) REVERT: V 6 GLU cc_start: 0.8175 (tp30) cc_final: 0.7969 (mm-30) REVERT: V 10 ARG cc_start: 0.8853 (OUTLIER) cc_final: 0.8495 (mtt-85) REVERT: V 17 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8610 (tp30) REVERT: HB 1006 GLU cc_start: 0.8091 (tm-30) cc_final: 0.7025 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8546 (mmm-85) cc_final: 0.8133 (tpp80) REVERT: HB 1017 GLU cc_start: 0.9093 (tp30) cc_final: 0.8671 (tp30) REVERT: JB 2017 GLU cc_start: 0.8912 (tp30) cc_final: 0.8464 (tp30) REVERT: W 17 GLU cc_start: 0.9163 (tp30) cc_final: 0.8817 (tp30) REVERT: W 24 GLU cc_start: 0.9142 (tm-30) cc_final: 0.8850 (tm-30) REVERT: LB 117 GLU cc_start: 0.9038 (mm-30) cc_final: 0.8761 (mm-30) REVERT: LB 120 LYS cc_start: 0.9416 (tttt) cc_final: 0.8865 (tptm) REVERT: LB 124 GLU cc_start: 0.8836 (mm-30) cc_final: 0.8031 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8417 (tp30) REVERT: OB 2006 GLU cc_start: 0.8155 (tp30) cc_final: 0.7838 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8699 (tp30) REVERT: PB 2117 GLU cc_start: 0.8914 (mm-30) cc_final: 0.8613 (mm-30) REVERT: X 6 GLU cc_start: 0.8343 (tp30) cc_final: 0.7853 (tm-30) REVERT: X 17 GLU cc_start: 0.8851 (tp30) cc_final: 0.8641 (tm-30) REVERT: RB 1006 GLU cc_start: 0.8382 (mm-30) cc_final: 0.7779 (tm-30) REVERT: RB 1017 GLU cc_start: 0.8965 (mm-30) cc_final: 0.8510 (tp30) REVERT: TB 2017 GLU cc_start: 0.8862 (tp30) cc_final: 0.8657 (tp30) REVERT: UB 2117 GLU cc_start: 0.8718 (OUTLIER) cc_final: 0.8443 (mm-30) REVERT: Y 17 GLU cc_start: 0.9074 (tp30) cc_final: 0.8776 (tp30) REVERT: VB 117 GLU cc_start: 0.8986 (tp30) cc_final: 0.8699 (tp30) REVERT: VB 120 LYS cc_start: 0.9527 (tttt) cc_final: 0.8769 (mmtt) REVERT: VB 124 GLU cc_start: 0.8730 (mm-30) cc_final: 0.8372 (mm-30) REVERT: XB 1117 GLU cc_start: 0.8608 (mm-30) cc_final: 0.8361 (mp0) REVERT: ZB 2117 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8545 (mm-30) outliers start: 304 outliers final: 206 residues processed: 1355 average time/residue: 0.5648 time to fit residues: 1178.7068 Evaluate side-chains 1324 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 214 poor density : 1110 time to evaluate : 4.533 ------------------------------------------------------------------------------- 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 c residue 2004 ILE 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 18 ILE 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 k residue 1025 ILE Chi-restraints excluded: chain m residue 2025 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 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 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 y residue 119 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 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 2018 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain H residue 12 LEU Chi-restraints excluded: chain H residue 18 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 AA residue 1118 ILE Chi-restraints excluded: chain BA residue 2025 ILE Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain CA residue 2119 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 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 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 KA residue 1118 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain NA residue 119 LEU Chi-restraints excluded: chain OA residue 1004 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 2004 ILE Chi-restraints excluded: chain QA residue 2025 ILE Chi-restraints excluded: chain L residue 25 ILE 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 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 1010 ARG 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 cA residue 124 GLU Chi-restraints excluded: chain dA residue 1018 ILE 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 25 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain iA residue 1012 LEU 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 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 Q residue 5 LEU Chi-restraints excluded: chain Q residue 18 ILE 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 25 ILE Chi-restraints excluded: chain yA residue 1112 LEU Chi-restraints excluded: chain zA residue 2018 ILE Chi-restraints excluded: chain S residue 18 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 4A residue 2026 LEU Chi-restraints excluded: chain 5A residue 2124 GLU Chi-restraints excluded: chain T residue 18 ILE 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 2012 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 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 V residue 10 ARG 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 12 LEU Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 26 LEU Chi-restraints excluded: chain MB residue 1018 ILE Chi-restraints excluded: chain MB residue 1019 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 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 X residue 18 ILE Chi-restraints excluded: chain X residue 25 ILE Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain RB residue 1004 ILE Chi-restraints excluded: chain RB residue 1025 ILE Chi-restraints excluded: chain SB residue 1119 LEU Chi-restraints excluded: chain TB residue 2018 ILE Chi-restraints excluded: chain TB residue 2025 ILE Chi-restraints excluded: chain TB residue 2026 LEU Chi-restraints excluded: chain UB residue 2117 GLU Chi-restraints excluded: chain Y residue 18 ILE Chi-restraints excluded: chain Y residue 19 LEU Chi-restraints excluded: chain Y residue 25 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 2124 GLU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 128 optimal weight: 0.9990 chunk 209 optimal weight: 0.9980 chunk 100 optimal weight: 2.9990 chunk 291 optimal weight: 9.9990 chunk 140 optimal weight: 2.9990 chunk 133 optimal weight: 9.9990 chunk 86 optimal weight: 10.0000 chunk 242 optimal weight: 20.0000 chunk 248 optimal weight: 4.9990 chunk 135 optimal weight: 5.9990 chunk 281 optimal weight: 0.6980 overall best weight: 1.7386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 8 101 GLN SA 101 GLN 8A1101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3480 r_free = 0.3480 target = 0.060486 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3176 r_free = 0.3176 target = 0.048749 restraints weight = 132168.059| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3233 r_free = 0.3233 target = 0.050563 restraints weight = 65114.380| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3270 r_free = 0.3270 target = 0.051873 restraints weight = 39742.079| |-----------------------------------------------------------------------------| r_work (final): 0.3272 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8566 moved from start: 0.5089 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 34500 Z= 0.142 Angle : 0.650 7.427 46350 Z= 0.341 Chirality : 0.033 0.216 5550 Planarity : 0.003 0.021 6000 Dihedral : 3.075 13.413 4800 Min Nonbonded Distance : 2.390 Molprobity Statistics. All-atom Clashscore : 11.55 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 8.89 % Allowed : 33.37 % Favored : 57.75 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 6.63 (0.10), residues: 4050 helix: 4.24 (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 0.030 0.002 TYRMB1015 ARG 0.005 0.000 ARG F 10 Details of bonding type rmsd hydrogen bonds : bond 0.02868 ( 3601) hydrogen bonds : angle 3.78906 (10803) covalent geometry : bond 0.00350 (34500) covalent geometry : angle 0.64979 (46350) *********************** 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 1585 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 280 poor density : 1305 time to evaluate : 3.921 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 GLU cc_start: 0.7762 (tm-30) cc_final: 0.7536 (tm-30) REVERT: A 17 GLU cc_start: 0.9074 (tp30) cc_final: 0.8679 (tp30) REVERT: Z 117 GLU cc_start: 0.8980 (tp30) cc_final: 0.8768 (tp30) REVERT: Z 124 GLU cc_start: 0.9252 (mm-30) cc_final: 0.8861 (mm-30) REVERT: a 1006 GLU cc_start: 0.8221 (tp30) cc_final: 0.7731 (tm-30) REVERT: a 1010 ARG cc_start: 0.9110 (mtt180) cc_final: 0.8798 (mmm-85) REVERT: c 2010 ARG cc_start: 0.8605 (mmm-85) cc_final: 0.8257 (mmm-85) REVERT: c 2017 GLU cc_start: 0.9058 (tp30) cc_final: 0.8549 (tm-30) REVERT: d 2117 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8542 (mm-30) REVERT: e 117 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8635 (mm-30) REVERT: e 120 LYS cc_start: 0.9620 (tttt) cc_final: 0.9380 (tptm) REVERT: f 1017 GLU cc_start: 0.9035 (tp30) cc_final: 0.8453 (tp30) REVERT: h 2006 GLU cc_start: 0.8202 (tp30) cc_final: 0.7926 (tm-30) REVERT: h 2015 TYR cc_start: 0.9444 (t80) cc_final: 0.9171 (t80) REVERT: h 2017 GLU cc_start: 0.8993 (tp30) cc_final: 0.8359 (tp30) REVERT: i 2117 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8524 (mm-30) REVERT: C 17 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8664 (tp30) REVERT: j 113 ARG cc_start: 0.9121 (mtt180) cc_final: 0.8898 (mtm-85) REVERT: j 117 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8630 (mm-30) REVERT: j 124 GLU cc_start: 0.9447 (mm-30) cc_final: 0.9236 (mm-30) REVERT: k 1006 GLU cc_start: 0.8160 (tm-30) cc_final: 0.6954 (tm-30) REVERT: k 1010 ARG cc_start: 0.8711 (tpp80) cc_final: 0.8369 (tpp80) REVERT: k 1017 GLU cc_start: 0.9003 (tp30) cc_final: 0.8627 (tp30) REVERT: m 2010 ARG cc_start: 0.8921 (ttm170) cc_final: 0.8470 (mtm-85) REVERT: m 2017 GLU cc_start: 0.9049 (tp30) cc_final: 0.8493 (tp30) REVERT: n 2106 GLU cc_start: 0.8280 (tm-30) cc_final: 0.7451 (tm-30) REVERT: n 2110 ARG cc_start: 0.9382 (mtt180) cc_final: 0.9007 (mmm-85) REVERT: n 2117 GLU cc_start: 0.8851 (mm-30) cc_final: 0.8484 (mm-30) REVERT: D 6 GLU cc_start: 0.8177 (tp30) cc_final: 0.7822 (tp30) REVERT: D 17 GLU cc_start: 0.9008 (tp30) cc_final: 0.8524 (tp30) REVERT: o 117 GLU cc_start: 0.9068 (mm-30) cc_final: 0.8791 (mm-30) REVERT: p 1006 GLU cc_start: 0.7736 (tm-30) cc_final: 0.7527 (tm-30) REVERT: p 1017 GLU cc_start: 0.9081 (tp30) cc_final: 0.8760 (tp30) REVERT: q 1113 ARG cc_start: 0.9010 (mtt180) cc_final: 0.8810 (mtm-85) REVERT: q 1117 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8552 (mm-30) REVERT: r 2006 GLU cc_start: 0.8368 (tp30) cc_final: 0.8075 (tm-30) REVERT: r 2017 GLU cc_start: 0.9068 (tp30) cc_final: 0.8517 (tm-30) REVERT: s 2117 GLU cc_start: 0.9011 (mm-30) cc_final: 0.8696 (mm-30) REVERT: E 6 GLU cc_start: 0.7646 (tm-30) cc_final: 0.6790 (tm-30) REVERT: E 10 ARG cc_start: 0.8611 (tpp80) cc_final: 0.8055 (tpp80) REVERT: E 17 GLU cc_start: 0.9077 (tp30) cc_final: 0.8570 (tp30) REVERT: t 117 GLU cc_start: 0.9062 (tp30) cc_final: 0.8710 (tp30) REVERT: t 120 LYS cc_start: 0.9562 (tttt) cc_final: 0.9134 (ttpt) REVERT: t 124 GLU cc_start: 0.8837 (mm-30) cc_final: 0.8294 (mm-30) REVERT: u 1017 GLU cc_start: 0.9070 (tp30) cc_final: 0.8540 (tp30) REVERT: v 1106 GLU cc_start: 0.8285 (tm-30) cc_final: 0.7865 (tm-30) REVERT: v 1110 ARG cc_start: 0.9405 (mtt180) cc_final: 0.9109 (mtm-85) REVERT: v 1117 GLU cc_start: 0.8939 (mm-30) cc_final: 0.8631 (mm-30) REVERT: v 1124 GLU cc_start: 0.9403 (OUTLIER) cc_final: 0.9203 (mm-30) REVERT: w 2017 GLU cc_start: 0.9095 (tp30) cc_final: 0.8527 (tp30) REVERT: F 17 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8525 (tp30) REVERT: y 117 GLU cc_start: 0.8883 (mm-30) cc_final: 0.8487 (mm-30) REVERT: y 119 LEU cc_start: 0.9555 (OUTLIER) cc_final: 0.9306 (mm) REVERT: 0 1117 GLU cc_start: 0.9116 (tp30) cc_final: 0.8873 (tp30) REVERT: 1 2012 LEU cc_start: 0.9653 (OUTLIER) cc_final: 0.9432 (mm) REVERT: G 17 GLU cc_start: 0.8891 (tp30) cc_final: 0.8392 (tp30) REVERT: 3 117 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8528 (mm-30) REVERT: 3 120 LYS cc_start: 0.9554 (tttt) cc_final: 0.9012 (ttpt) REVERT: 3 124 GLU cc_start: 0.8955 (mm-30) cc_final: 0.8576 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8124 (tp30) cc_final: 0.7627 (tp30) REVERT: 4 1017 GLU cc_start: 0.9128 (tp30) cc_final: 0.8634 (tp30) REVERT: 5 1117 GLU cc_start: 0.8874 (mm-30) cc_final: 0.8575 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9097 (tp30) cc_final: 0.8462 (tp30) REVERT: 7 2117 GLU cc_start: 0.8694 (mm-30) cc_final: 0.8429 (mm-30) REVERT: H 6 GLU cc_start: 0.8311 (tp30) cc_final: 0.7864 (tm-30) REVERT: H 17 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8620 (tp30) REVERT: 8 117 GLU cc_start: 0.8968 (tp30) cc_final: 0.8689 (tp30) REVERT: 9 1017 GLU cc_start: 0.9054 (tp30) cc_final: 0.8627 (tp30) REVERT: BA 2017 GLU cc_start: 0.9082 (tp30) cc_final: 0.8543 (tp30) REVERT: CA 2117 GLU cc_start: 0.8761 (mm-30) cc_final: 0.8481 (mm-30) REVERT: I 6 GLU cc_start: 0.7992 (tm-30) cc_final: 0.7179 (tm-30) REVERT: I 10 ARG cc_start: 0.8754 (mmm-85) cc_final: 0.8002 (tpp80) REVERT: I 17 GLU cc_start: 0.9034 (mm-30) cc_final: 0.8701 (tp30) REVERT: DA 117 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8696 (mm-30) REVERT: EA 1004 ILE cc_start: 0.8845 (OUTLIER) cc_final: 0.8635 (mp) REVERT: EA 1017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8532 (tp30) REVERT: FA 1117 GLU cc_start: 0.9113 (mm-30) cc_final: 0.8696 (mm-30) REVERT: FA 1124 GLU cc_start: 0.9291 (mm-30) cc_final: 0.8961 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8231 (tp30) cc_final: 0.7937 (tm-30) REVERT: HA 2120 LYS cc_start: 0.9665 (ttpt) cc_final: 0.8907 (ttpt) REVERT: HA 2124 GLU cc_start: 0.9275 (tp30) cc_final: 0.9054 (mm-30) REVERT: J 6 GLU cc_start: 0.7992 (tm-30) cc_final: 0.7772 (tm-30) REVERT: J 12 LEU cc_start: 0.9668 (OUTLIER) cc_final: 0.9362 (mm) REVERT: J 15 TYR cc_start: 0.9410 (t80) cc_final: 0.8919 (t80) REVERT: IA 117 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8692 (mm-30) REVERT: IA 120 LYS cc_start: 0.9600 (tttt) cc_final: 0.9323 (tppp) REVERT: JA 1006 GLU cc_start: 0.7790 (tm-30) cc_final: 0.7412 (tm-30) REVERT: JA 1010 ARG cc_start: 0.8616 (mmm-85) cc_final: 0.8271 (mtm-85) REVERT: JA 1017 GLU cc_start: 0.9089 (tp30) cc_final: 0.8750 (tp30) REVERT: LA 2006 GLU cc_start: 0.7915 (tm-30) cc_final: 0.7612 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9176 (tp30) cc_final: 0.8631 (tp30) REVERT: LA 2024 GLU cc_start: 0.9189 (tp30) cc_final: 0.8916 (tp30) REVERT: MA 2117 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8592 (mm-30) REVERT: K 17 GLU cc_start: 0.9059 (tp30) cc_final: 0.8688 (tp30) REVERT: NA 120 LYS cc_start: 0.9605 (tttt) cc_final: 0.9374 (tptm) REVERT: OA 1006 GLU cc_start: 0.8724 (mm-30) cc_final: 0.8223 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9132 (tp30) cc_final: 0.8696 (tp30) REVERT: PA 1106 GLU cc_start: 0.8563 (tm-30) cc_final: 0.7515 (tm-30) REVERT: PA 1110 ARG cc_start: 0.9439 (mtt180) cc_final: 0.9060 (mmm-85) REVERT: PA 1113 ARG cc_start: 0.9007 (mtt180) cc_final: 0.8727 (mtm-85) REVERT: PA 1117 GLU cc_start: 0.8734 (mm-30) cc_final: 0.8365 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9102 (tp30) cc_final: 0.8595 (tp30) REVERT: L 6 GLU cc_start: 0.7965 (tm-30) cc_final: 0.7669 (tm-30) REVERT: L 17 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8622 (tp30) REVERT: SA 117 GLU cc_start: 0.8948 (mm-30) cc_final: 0.8465 (mm-30) REVERT: UA 1117 GLU cc_start: 0.9023 (mm-30) cc_final: 0.8662 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9388 (tttt) cc_final: 0.9122 (ttpt) REVERT: UA 1124 GLU cc_start: 0.8682 (mm-30) cc_final: 0.8427 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9084 (tp30) cc_final: 0.8842 (tp30) REVERT: WA 2120 LYS cc_start: 0.9617 (tttt) cc_final: 0.8901 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9268 (mm-30) cc_final: 0.8973 (mm-30) REVERT: M 17 GLU cc_start: 0.9007 (mm-30) cc_final: 0.8706 (tp30) REVERT: XA 117 GLU cc_start: 0.8946 (mm-30) cc_final: 0.8601 (mm-30) REVERT: YA 1006 GLU cc_start: 0.8075 (tm-30) cc_final: 0.7817 (tm-30) REVERT: YA 1010 ARG cc_start: 0.8636 (OUTLIER) cc_final: 0.8123 (mtp85) REVERT: YA 1017 GLU cc_start: 0.9172 (tp30) cc_final: 0.8635 (tp30) REVERT: ZA 1113 ARG cc_start: 0.8895 (mtt180) cc_final: 0.8647 (mtm-85) REVERT: ZA 1117 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8564 (mm-30) REVERT: ZA 1120 LYS cc_start: 0.9630 (tptm) cc_final: 0.9257 (tppp) REVERT: ZA 1124 GLU cc_start: 0.9282 (mm-30) cc_final: 0.8867 (mt-10) REVERT: aA 2017 GLU cc_start: 0.9076 (tp30) cc_final: 0.8500 (tp30) REVERT: N 6 GLU cc_start: 0.8303 (tp30) cc_final: 0.7902 (tm-30) REVERT: N 17 GLU cc_start: 0.9094 (tp30) cc_final: 0.8742 (tp30) REVERT: cA 117 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8500 (mm-30) REVERT: cA 124 GLU cc_start: 0.9287 (OUTLIER) cc_final: 0.9050 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8168 (tp30) cc_final: 0.7850 (tm-30) REVERT: dA 1017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8742 (tp30) REVERT: fA 2017 GLU cc_start: 0.9021 (tp30) cc_final: 0.8488 (tm-30) REVERT: gA 2117 GLU cc_start: 0.8780 (mm-30) cc_final: 0.8570 (mm-30) REVERT: O 6 GLU cc_start: 0.7639 (tm-30) cc_final: 0.7205 (tm-30) REVERT: O 10 ARG cc_start: 0.8901 (mmm-85) cc_final: 0.8671 (mmm-85) REVERT: O 17 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8639 (tp30) REVERT: hA 106 GLU cc_start: 0.8441 (tm-30) cc_final: 0.8040 (tm-30) REVERT: hA 117 GLU cc_start: 0.9112 (tp30) cc_final: 0.8812 (tp30) REVERT: jA 1117 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8577 (mm-30) REVERT: kA 2006 GLU cc_start: 0.7932 (tm-30) cc_final: 0.7475 (tm-30) REVERT: kA 2010 ARG cc_start: 0.8555 (mmm-85) cc_final: 0.7906 (mmm-85) REVERT: kA 2017 GLU cc_start: 0.9131 (tp30) cc_final: 0.8866 (tp30) REVERT: lA 2106 GLU cc_start: 0.8574 (tm-30) cc_final: 0.8358 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8675 (mm-30) REVERT: P 6 GLU cc_start: 0.7893 (tm-30) cc_final: 0.7620 (tm-30) REVERT: P 17 GLU cc_start: 0.9088 (tp30) cc_final: 0.8826 (tp30) REVERT: nA 1006 GLU cc_start: 0.8436 (mm-30) cc_final: 0.7932 (mm-30) REVERT: oA 1120 LYS cc_start: 0.9616 (tttt) cc_final: 0.9407 (tppt) REVERT: pA 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8645 (tp30) REVERT: qA 2117 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8451 (mm-30) REVERT: Q 17 GLU cc_start: 0.9023 (mm-30) cc_final: 0.8563 (tp30) REVERT: rA 110 ARG cc_start: 0.9445 (mtt180) cc_final: 0.9239 (mmm-85) REVERT: sA 1017 GLU cc_start: 0.9050 (tp30) cc_final: 0.8615 (tp30) REVERT: tA 1117 GLU cc_start: 0.9027 (mm-30) cc_final: 0.8719 (mm-30) REVERT: uA 2006 GLU cc_start: 0.7898 (tp30) cc_final: 0.7633 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9081 (tp30) cc_final: 0.8659 (tp30) REVERT: vA 2117 GLU cc_start: 0.8875 (mm-30) cc_final: 0.8545 (mm-30) REVERT: R 6 GLU cc_start: 0.8146 (tp30) cc_final: 0.7865 (tm-30) REVERT: R 17 GLU cc_start: 0.9053 (tp30) cc_final: 0.8580 (tp30) REVERT: wA 117 GLU cc_start: 0.8893 (mm-30) cc_final: 0.8544 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8221 (tp30) cc_final: 0.7190 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8792 (mmm-85) cc_final: 0.7754 (mpp80) REVERT: xA 1017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8742 (tp30) REVERT: yA 1117 GLU cc_start: 0.9179 (mm-30) cc_final: 0.8925 (mm-30) REVERT: zA 2006 GLU cc_start: 0.8578 (mm-30) cc_final: 0.7881 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9047 (tp30) cc_final: 0.8541 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8666 (mm-30) REVERT: S 6 GLU cc_start: 0.8052 (tp30) cc_final: 0.7615 (tm-30) REVERT: 1A 117 GLU cc_start: 0.9108 (mm-30) cc_final: 0.8635 (mm-30) REVERT: 1A 120 LYS cc_start: 0.9601 (tppp) cc_final: 0.9201 (tppt) REVERT: 2A 1006 GLU cc_start: 0.8430 (tp30) cc_final: 0.8042 (tm-30) REVERT: 3A 1117 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8601 (mm-30) REVERT: 4A 2017 GLU cc_start: 0.9085 (tp30) cc_final: 0.8685 (tp30) REVERT: T 6 GLU cc_start: 0.8027 (tp30) cc_final: 0.7786 (tm-30) REVERT: 6A 106 GLU cc_start: 0.8467 (tm-30) cc_final: 0.7940 (tm-30) REVERT: 7A 1006 GLU cc_start: 0.8567 (mm-30) cc_final: 0.8172 (mm-30) REVERT: 7A 1017 GLU cc_start: 0.8995 (tp30) cc_final: 0.8575 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.8952 (mm-30) cc_final: 0.8659 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.7752 (tm-30) cc_final: 0.6536 (tm-30) REVERT: 9A 2010 ARG cc_start: 0.8461 (mmm-85) cc_final: 0.7908 (mpp80) REVERT: 9A 2017 GLU cc_start: 0.9063 (tp30) cc_final: 0.8619 (tp30) REVERT: AB 2117 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8634 (mm-30) REVERT: U 6 GLU cc_start: 0.8378 (tp30) cc_final: 0.8068 (mm-30) REVERT: BB 106 GLU cc_start: 0.8654 (tm-30) cc_final: 0.8384 (tm-30) REVERT: BB 110 ARG cc_start: 0.9323 (mtt180) cc_final: 0.9039 (mtm-85) REVERT: BB 117 GLU cc_start: 0.8839 (mm-30) cc_final: 0.8524 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8249 (tp30) cc_final: 0.7980 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9041 (tp30) cc_final: 0.8669 (tp30) REVERT: EB 2013 ARG cc_start: 0.8901 (ttm110) cc_final: 0.8684 (ttp-110) REVERT: EB 2017 GLU cc_start: 0.9023 (tp30) cc_final: 0.8546 (tp30) REVERT: FB 2117 GLU cc_start: 0.9062 (tp30) cc_final: 0.8826 (tp30) REVERT: V 6 GLU cc_start: 0.8131 (tp30) cc_final: 0.7304 (mm-30) REVERT: V 10 ARG cc_start: 0.8842 (OUTLIER) cc_final: 0.8488 (mtt-85) REVERT: V 17 GLU cc_start: 0.8938 (mm-30) cc_final: 0.8608 (tp30) REVERT: HB 1006 GLU cc_start: 0.8053 (tm-30) cc_final: 0.7005 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8570 (mmm-85) cc_final: 0.8116 (tpp80) REVERT: HB 1017 GLU cc_start: 0.9077 (tp30) cc_final: 0.8723 (tp30) REVERT: JB 2017 GLU cc_start: 0.8931 (tp30) cc_final: 0.8438 (tp30) REVERT: W 17 GLU cc_start: 0.9180 (tp30) cc_final: 0.8797 (tp30) REVERT: W 24 GLU cc_start: 0.9145 (tm-30) cc_final: 0.8868 (tm-30) REVERT: LB 117 GLU cc_start: 0.9085 (mm-30) cc_final: 0.8821 (mm-30) REVERT: LB 120 LYS cc_start: 0.9429 (tttt) cc_final: 0.8852 (tptm) REVERT: LB 124 GLU cc_start: 0.8866 (mm-30) cc_final: 0.8087 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9017 (tp30) cc_final: 0.8370 (tp30) REVERT: OB 2006 GLU cc_start: 0.8096 (tp30) cc_final: 0.7764 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9163 (tp30) cc_final: 0.8713 (tp30) REVERT: PB 2117 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8625 (mm-30) REVERT: X 6 GLU cc_start: 0.8358 (tp30) cc_final: 0.7766 (tm-30) REVERT: X 10 ARG cc_start: 0.8715 (mmm-85) cc_final: 0.7693 (mtm-85) REVERT: RB 1006 GLU cc_start: 0.8391 (mm-30) cc_final: 0.7819 (tm-30) REVERT: RB 1017 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8441 (tp30) REVERT: Y 17 GLU cc_start: 0.9087 (tp30) cc_final: 0.8810 (tp30) REVERT: VB 117 GLU cc_start: 0.8981 (tp30) cc_final: 0.8706 (tp30) REVERT: VB 120 LYS cc_start: 0.9550 (tttt) cc_final: 0.8742 (mmtt) REVERT: VB 124 GLU cc_start: 0.8779 (mm-30) cc_final: 0.8409 (mm-30) REVERT: WB 1017 GLU cc_start: 0.9144 (tp30) cc_final: 0.8938 (tp30) REVERT: ZB 2117 GLU cc_start: 0.8845 (mm-30) cc_final: 0.8534 (mm-30) outliers start: 280 outliers final: 179 residues processed: 1430 average time/residue: 0.5519 time to fit residues: 1212.7348 Evaluate side-chains 1341 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 187 poor density : 1154 time to evaluate : 4.277 ------------------------------------------------------------------------------- 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 1118 ILE Chi-restraints excluded: chain c residue 2004 ILE Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 4 ILE Chi-restraints excluded: chain B residue 18 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 1025 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 C residue 25 ILE Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 18 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 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 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 y residue 111 ILE Chi-restraints excluded: chain y residue 119 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 2004 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 18 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 AA residue 1118 ILE Chi-restraints excluded: chain BA residue 2025 ILE Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain CA residue 2119 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 1004 ILE 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 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 NA residue 118 ILE Chi-restraints excluded: chain NA residue 119 LEU Chi-restraints excluded: chain OA residue 1004 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 QA residue 2025 ILE Chi-restraints excluded: chain TA residue 1019 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 26 LEU Chi-restraints excluded: chain YA residue 1010 ARG Chi-restraints excluded: chain YA residue 1019 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 2025 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1018 ILE 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 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 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 2026 LEU Chi-restraints excluded: chain P residue 4 ILE 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 2004 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 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 2004 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 25 ILE Chi-restraints excluded: chain zA residue 2004 ILE Chi-restraints excluded: chain zA residue 2018 ILE Chi-restraints excluded: chain S residue 18 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 2112 LEU Chi-restraints excluded: chain T residue 18 ILE 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 U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 112 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1025 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 10 ARG 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 IB residue 1118 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain JB residue 2026 LEU 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 1019 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 4 ILE Chi-restraints excluded: chain RB residue 1004 ILE Chi-restraints excluded: chain RB residue 1018 ILE Chi-restraints excluded: chain TB residue 2018 ILE Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2025 ILE Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 14 optimal weight: 4.9990 chunk 45 optimal weight: 6.9990 chunk 136 optimal weight: 0.9990 chunk 228 optimal weight: 2.9990 chunk 154 optimal weight: 5.9990 chunk 37 optimal weight: 6.9990 chunk 77 optimal weight: 4.9990 chunk 190 optimal weight: 4.9990 chunk 155 optimal weight: 8.9990 chunk 30 optimal weight: 8.9990 chunk 211 optimal weight: 2.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1A 101 GLN GB 101 GLN NB1101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3454 r_free = 0.3454 target = 0.059311 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3147 r_free = 0.3147 target = 0.047690 restraints weight = 134049.751| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.3203 r_free = 0.3203 target = 0.049435 restraints weight = 65915.197| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.3239 r_free = 0.3239 target = 0.050667 restraints weight = 40083.587| |-----------------------------------------------------------------------------| r_work (final): 0.3240 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8607 moved from start: 0.5188 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 34500 Z= 0.169 Angle : 0.707 10.542 46350 Z= 0.374 Chirality : 0.036 0.304 5550 Planarity : 0.003 0.031 6000 Dihedral : 3.064 14.275 4800 Min Nonbonded Distance : 2.369 Molprobity Statistics. All-atom Clashscore : 12.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 8.63 % Allowed : 35.40 % Favored : 55.97 % 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: 6.33 (0.10), residues: 4050 helix: 4.05 (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 HISKB2122 TYR 0.026 0.002 TYR P 15 ARG 0.006 0.000 ARGfA2013 Details of bonding type rmsd hydrogen bonds : bond 0.03357 ( 3601) hydrogen bonds : angle 4.09399 (10803) covalent geometry : bond 0.00417 (34500) covalent geometry : angle 0.70681 (46350) *********************** 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 1468 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 272 poor density : 1196 time to evaluate : 4.125 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: 0.7830 (tm-30) cc_final: 0.7557 (tm-30) REVERT: A 17 GLU cc_start: 0.9049 (tp30) cc_final: 0.8696 (tp30) REVERT: A 20 LYS cc_start: 0.9422 (ttmm) cc_final: 0.9211 (ttmm) REVERT: Z 124 GLU cc_start: 0.9238 (mm-30) cc_final: 0.8834 (mm-30) REVERT: a 1006 GLU cc_start: 0.8192 (tp30) cc_final: 0.7775 (tm-30) REVERT: a 1010 ARG cc_start: 0.9113 (mtt180) cc_final: 0.8750 (tpp80) REVERT: a 1017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8830 (tp30) REVERT: c 2017 GLU cc_start: 0.9044 (tp30) cc_final: 0.8549 (tm-30) REVERT: d 2117 GLU cc_start: 0.8745 (mm-30) cc_final: 0.8539 (mm-30) REVERT: e 117 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8633 (mm-30) REVERT: e 120 LYS cc_start: 0.9619 (tttt) cc_final: 0.9385 (tptm) REVERT: f 1017 GLU cc_start: 0.9044 (tp30) cc_final: 0.8456 (tp30) REVERT: f 1024 GLU cc_start: 0.8958 (tm-30) cc_final: 0.8744 (tm-30) REVERT: h 2006 GLU cc_start: 0.8214 (tp30) cc_final: 0.7962 (tm-30) REVERT: h 2017 GLU cc_start: 0.9015 (tp30) cc_final: 0.8355 (tp30) REVERT: i 2117 GLU cc_start: 0.9051 (mm-30) cc_final: 0.8609 (mm-30) REVERT: C 17 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8621 (tp30) REVERT: j 117 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8714 (mm-30) REVERT: j 124 GLU cc_start: 0.9426 (mm-30) cc_final: 0.9222 (mm-30) REVERT: k 1017 GLU cc_start: 0.9014 (tp30) cc_final: 0.8568 (tp30) REVERT: m 2010 ARG cc_start: 0.8891 (ttm170) cc_final: 0.8376 (mtm-85) REVERT: m 2017 GLU cc_start: 0.9064 (tp30) cc_final: 0.8514 (tp30) REVERT: n 2117 GLU cc_start: 0.8932 (mm-30) cc_final: 0.8579 (mm-30) REVERT: D 6 GLU cc_start: 0.8235 (tp30) cc_final: 0.8020 (tm-30) REVERT: D 17 GLU cc_start: 0.9013 (tp30) cc_final: 0.8627 (tp30) REVERT: p 1006 GLU cc_start: 0.7841 (tm-30) cc_final: 0.7609 (tm-30) REVERT: p 1017 GLU cc_start: 0.9084 (tp30) cc_final: 0.8741 (tp30) REVERT: q 1117 GLU cc_start: 0.8893 (mm-30) cc_final: 0.8552 (mm-30) REVERT: r 2006 GLU cc_start: 0.8397 (tp30) cc_final: 0.8139 (tm-30) REVERT: r 2017 GLU cc_start: 0.9104 (tp30) cc_final: 0.8597 (tp30) REVERT: s 2117 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8740 (mm-30) REVERT: E 6 GLU cc_start: 0.7730 (tm-30) cc_final: 0.7470 (tm-30) REVERT: E 17 GLU cc_start: 0.9082 (tp30) cc_final: 0.8538 (tp30) REVERT: t 117 GLU cc_start: 0.9061 (tp30) cc_final: 0.8713 (tp30) REVERT: t 120 LYS cc_start: 0.9565 (tttt) cc_final: 0.9130 (ttpt) REVERT: t 124 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8463 (mm-30) REVERT: u 1017 GLU cc_start: 0.9063 (tp30) cc_final: 0.8454 (tp30) REVERT: v 1117 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8625 (mm-30) REVERT: w 2017 GLU cc_start: 0.9066 (tp30) cc_final: 0.8503 (tp30) REVERT: x 2117 GLU cc_start: 0.8814 (mm-30) cc_final: 0.8398 (mp0) REVERT: F 6 GLU cc_start: 0.7665 (tm-30) cc_final: 0.6844 (tm-30) REVERT: F 10 ARG cc_start: 0.8534 (mmm-85) cc_final: 0.8177 (mtm-85) REVERT: F 17 GLU cc_start: 0.8984 (mm-30) cc_final: 0.8454 (tp30) REVERT: y 111 ILE cc_start: 0.9415 (OUTLIER) cc_final: 0.9116 (mt) REVERT: y 117 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8445 (mm-30) REVERT: y 119 LEU cc_start: 0.9558 (OUTLIER) cc_final: 0.9305 (mm) REVERT: 0 1117 GLU cc_start: 0.9101 (tp30) cc_final: 0.8861 (tp30) REVERT: 1 2006 GLU cc_start: 0.8484 (mm-30) cc_final: 0.7482 (mm-30) REVERT: G 17 GLU cc_start: 0.8894 (tp30) cc_final: 0.8420 (tp30) REVERT: 3 117 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8598 (mm-30) REVERT: 3 120 LYS cc_start: 0.9556 (tttt) cc_final: 0.9001 (ttpt) REVERT: 3 124 GLU cc_start: 0.8992 (mm-30) cc_final: 0.8621 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8188 (tp30) cc_final: 0.7712 (tp30) REVERT: 4 1017 GLU cc_start: 0.9150 (tp30) cc_final: 0.8711 (tp30) REVERT: 5 1117 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8621 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9106 (tp30) cc_final: 0.8483 (tp30) REVERT: 7 2117 GLU cc_start: 0.8746 (mm-30) cc_final: 0.8440 (mm-30) REVERT: H 6 GLU cc_start: 0.8311 (tp30) cc_final: 0.7854 (tm-30) REVERT: H 17 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8527 (tp30) REVERT: 8 117 GLU cc_start: 0.8911 (tp30) cc_final: 0.8688 (tp30) REVERT: 9 1017 GLU cc_start: 0.9069 (tp30) cc_final: 0.8629 (tp30) REVERT: BA 2006 GLU cc_start: 0.7937 (tm-30) cc_final: 0.6605 (tm-30) REVERT: BA 2010 ARG cc_start: 0.8658 (mmm-85) cc_final: 0.8203 (mpp80) REVERT: BA 2017 GLU cc_start: 0.9069 (tp30) cc_final: 0.8515 (tp30) REVERT: I 6 GLU cc_start: 0.8026 (tm-30) cc_final: 0.7722 (tm-30) REVERT: I 17 GLU cc_start: 0.9042 (mm-30) cc_final: 0.8730 (tp30) REVERT: DA 117 GLU cc_start: 0.9079 (mm-30) cc_final: 0.8688 (mm-30) REVERT: DA 124 GLU cc_start: 0.9344 (mm-30) cc_final: 0.9134 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9037 (tp30) cc_final: 0.8584 (tp30) REVERT: FA 1117 GLU cc_start: 0.9121 (mm-30) cc_final: 0.8710 (mm-30) REVERT: FA 1124 GLU cc_start: 0.9264 (mm-30) cc_final: 0.8862 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8287 (tp30) cc_final: 0.7953 (tm-30) REVERT: HA 2124 GLU cc_start: 0.9264 (tp30) cc_final: 0.9039 (mm-30) REVERT: J 6 GLU cc_start: 0.8134 (tm-30) cc_final: 0.7811 (tm-30) REVERT: J 12 LEU cc_start: 0.9713 (OUTLIER) cc_final: 0.9433 (mm) REVERT: IA 117 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8707 (mm-30) REVERT: JA 1017 GLU cc_start: 0.9101 (tp30) cc_final: 0.8733 (tp30) REVERT: LA 2006 GLU cc_start: 0.7979 (tm-30) cc_final: 0.7664 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9133 (tp30) cc_final: 0.8679 (tp30) REVERT: LA 2024 GLU cc_start: 0.9187 (tp30) cc_final: 0.8908 (tp30) REVERT: MA 2117 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8645 (mm-30) REVERT: K 17 GLU cc_start: 0.9055 (tp30) cc_final: 0.8690 (tp30) REVERT: NA 120 LYS cc_start: 0.9595 (tttt) cc_final: 0.9379 (tptm) REVERT: OA 1006 GLU cc_start: 0.8750 (mm-30) cc_final: 0.8387 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9118 (tp30) cc_final: 0.8657 (tp30) REVERT: PA 1106 GLU cc_start: 0.8582 (tm-30) cc_final: 0.7479 (tm-30) REVERT: PA 1110 ARG cc_start: 0.9435 (mtt180) cc_final: 0.9063 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8782 (mm-30) cc_final: 0.8367 (mm-30) REVERT: QA 2006 GLU cc_start: 0.7986 (tm-30) cc_final: 0.7715 (tm-30) REVERT: QA 2017 GLU cc_start: 0.9126 (tp30) cc_final: 0.8671 (tp30) REVERT: L 17 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8604 (tp30) REVERT: SA 117 GLU cc_start: 0.9029 (mm-30) cc_final: 0.8512 (mm-30) REVERT: UA 1117 GLU cc_start: 0.9082 (mm-30) cc_final: 0.8718 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9381 (tttt) cc_final: 0.9031 (ttpt) REVERT: UA 1124 GLU cc_start: 0.8704 (mm-30) cc_final: 0.8313 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9071 (tp30) cc_final: 0.8803 (tp30) REVERT: WA 2120 LYS cc_start: 0.9625 (tttt) cc_final: 0.9384 (tppt) REVERT: M 17 GLU cc_start: 0.9034 (mm-30) cc_final: 0.8712 (tp30) REVERT: XA 117 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8573 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9146 (tp30) cc_final: 0.8721 (tp30) REVERT: ZA 1112 LEU cc_start: 0.9663 (OUTLIER) cc_final: 0.9438 (mm) REVERT: ZA 1117 GLU cc_start: 0.9032 (mm-30) cc_final: 0.8571 (mm-30) REVERT: ZA 1120 LYS cc_start: 0.9619 (tptm) cc_final: 0.9217 (tppp) REVERT: ZA 1124 GLU cc_start: 0.9249 (mm-30) cc_final: 0.8867 (mt-10) REVERT: aA 2017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8458 (tp30) REVERT: N 6 GLU cc_start: 0.8269 (tp30) cc_final: 0.7909 (tm-30) REVERT: N 17 GLU cc_start: 0.9146 (tp30) cc_final: 0.8816 (tp30) REVERT: cA 117 GLU cc_start: 0.8836 (mm-30) cc_final: 0.8473 (mm-30) REVERT: cA 124 GLU cc_start: 0.9259 (OUTLIER) cc_final: 0.9046 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8296 (tp30) cc_final: 0.7831 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8983 (mmm-85) cc_final: 0.8612 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8723 (tp30) REVERT: fA 2017 GLU cc_start: 0.9033 (tp30) cc_final: 0.8494 (tm-30) REVERT: gA 2117 GLU cc_start: 0.8780 (mm-30) cc_final: 0.8569 (mm-30) REVERT: O 6 GLU cc_start: 0.7626 (tm-30) cc_final: 0.7071 (tm-30) REVERT: O 10 ARG cc_start: 0.8908 (mmm-85) cc_final: 0.8632 (mmm-85) REVERT: O 17 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8625 (tp30) REVERT: hA 117 GLU cc_start: 0.9116 (tp30) cc_final: 0.8826 (tp30) REVERT: hA 124 GLU cc_start: 0.9095 (mm-30) cc_final: 0.8666 (mm-30) REVERT: jA 1117 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8616 (mm-30) REVERT: kA 2006 GLU cc_start: 0.7826 (tm-30) cc_final: 0.7347 (tm-30) REVERT: kA 2010 ARG cc_start: 0.8548 (mmm-85) cc_final: 0.7835 (mmm-85) REVERT: kA 2017 GLU cc_start: 0.9108 (tp30) cc_final: 0.8902 (tp30) REVERT: lA 2106 GLU cc_start: 0.8546 (tm-30) cc_final: 0.8329 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8919 (mm-30) cc_final: 0.8667 (mm-30) REVERT: P 6 GLU cc_start: 0.7909 (tm-30) cc_final: 0.7624 (tm-30) REVERT: P 17 GLU cc_start: 0.9043 (tp30) cc_final: 0.8823 (tp30) REVERT: mA 119 LEU cc_start: 0.9654 (OUTLIER) cc_final: 0.9396 (mm) REVERT: nA 1006 GLU cc_start: 0.8446 (mm-30) cc_final: 0.7668 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9061 (tp30) cc_final: 0.8630 (tp30) REVERT: qA 2117 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8729 (mm-30) REVERT: Q 17 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8620 (tp30) REVERT: rA 110 ARG cc_start: 0.9442 (mtt180) cc_final: 0.9233 (mmm-85) REVERT: sA 1017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8632 (tp30) REVERT: tA 1117 GLU cc_start: 0.9072 (mm-30) cc_final: 0.8768 (mm-30) REVERT: uA 2006 GLU cc_start: 0.7960 (tp30) cc_final: 0.7665 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8676 (tp30) REVERT: vA 2117 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8566 (mm-30) REVERT: R 6 GLU cc_start: 0.8204 (tp30) cc_final: 0.7890 (tm-30) REVERT: R 10 ARG cc_start: 0.9121 (mmm-85) cc_final: 0.8480 (mmm-85) REVERT: R 17 GLU cc_start: 0.9052 (tp30) cc_final: 0.8647 (tp30) REVERT: wA 117 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8555 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8253 (tp30) cc_final: 0.7878 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8809 (mmm-85) cc_final: 0.8119 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8772 (tp30) REVERT: yA 1117 GLU cc_start: 0.9142 (mm-30) cc_final: 0.8865 (mm-30) REVERT: zA 2006 GLU cc_start: 0.8522 (mm-30) cc_final: 0.7961 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8554 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8687 (mm-30) REVERT: S 6 GLU cc_start: 0.8031 (tp30) cc_final: 0.7712 (tm-30) REVERT: 1A 117 GLU cc_start: 0.9124 (mm-30) cc_final: 0.8632 (mm-30) REVERT: 1A 120 LYS cc_start: 0.9575 (tppp) cc_final: 0.9355 (tptm) REVERT: 2A 1006 GLU cc_start: 0.8418 (tp30) cc_final: 0.8131 (tm-30) REVERT: 3A 1117 GLU cc_start: 0.8997 (mm-30) cc_final: 0.8611 (mm-30) REVERT: 4A 2017 GLU cc_start: 0.9109 (tp30) cc_final: 0.8726 (tp30) REVERT: T 6 GLU cc_start: 0.8111 (tp30) cc_final: 0.7878 (tm-30) REVERT: 7A 1006 GLU cc_start: 0.8562 (mm-30) cc_final: 0.7956 (mm-30) REVERT: 7A 1017 GLU cc_start: 0.9001 (tp30) cc_final: 0.8580 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.8974 (mm-30) cc_final: 0.8665 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.7863 (tm-30) cc_final: 0.6452 (tm-30) REVERT: 9A 2010 ARG cc_start: 0.8442 (mmm-85) cc_final: 0.7927 (mpp80) REVERT: 9A 2017 GLU cc_start: 0.9043 (tp30) cc_final: 0.8581 (tp30) REVERT: AB 2117 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8627 (mm-30) REVERT: U 6 GLU cc_start: 0.8392 (tp30) cc_final: 0.7936 (tp30) REVERT: BB 110 ARG cc_start: 0.9290 (mtt180) cc_final: 0.9048 (mmm-85) REVERT: BB 117 GLU cc_start: 0.8882 (mm-30) cc_final: 0.8565 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8269 (tp30) cc_final: 0.7868 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9036 (tp30) cc_final: 0.8708 (tp30) REVERT: EB 2017 GLU cc_start: 0.9027 (tp30) cc_final: 0.8580 (tp30) REVERT: FB 2117 GLU cc_start: 0.9046 (tp30) cc_final: 0.8792 (tp30) REVERT: V 6 GLU cc_start: 0.8160 (tp30) cc_final: 0.7283 (mm-30) REVERT: V 10 ARG cc_start: 0.8903 (OUTLIER) cc_final: 0.8538 (mtt-85) REVERT: V 17 GLU cc_start: 0.9029 (mm-30) cc_final: 0.8634 (tp30) REVERT: HB 1006 GLU cc_start: 0.8058 (tm-30) cc_final: 0.6562 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8576 (mmm-85) cc_final: 0.7999 (mpp80) REVERT: HB 1017 GLU cc_start: 0.9082 (tp30) cc_final: 0.8710 (tp30) REVERT: JB 2006 GLU cc_start: 0.8092 (tm-30) cc_final: 0.7791 (tm-30) REVERT: JB 2017 GLU cc_start: 0.8947 (tp30) cc_final: 0.8443 (tp30) REVERT: W 17 GLU cc_start: 0.9172 (tp30) cc_final: 0.8729 (tp30) REVERT: W 24 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8879 (tm-30) REVERT: LB 120 LYS cc_start: 0.9430 (tttt) cc_final: 0.8844 (tptm) REVERT: LB 124 GLU cc_start: 0.8874 (mm-30) cc_final: 0.8093 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8404 (tp30) REVERT: OB 2006 GLU cc_start: 0.8086 (tp30) cc_final: 0.7798 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9166 (tp30) cc_final: 0.8709 (tp30) REVERT: PB 2117 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8470 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9285 (mm-30) cc_final: 0.8865 (mm-30) REVERT: X 6 GLU cc_start: 0.8379 (tp30) cc_final: 0.7833 (tm-30) REVERT: X 10 ARG cc_start: 0.8714 (mmm-85) cc_final: 0.7720 (mtm-85) REVERT: RB 1006 GLU cc_start: 0.8408 (mm-30) cc_final: 0.7803 (tm-30) REVERT: RB 1017 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8489 (tp30) REVERT: Y 17 GLU cc_start: 0.9090 (tp30) cc_final: 0.8791 (tp30) REVERT: Y 20 LYS cc_start: 0.9459 (ttmm) cc_final: 0.9243 (ttmm) REVERT: VB 117 GLU cc_start: 0.9005 (tp30) cc_final: 0.8740 (tp30) REVERT: VB 120 LYS cc_start: 0.9550 (tttt) cc_final: 0.8730 (mmtt) REVERT: VB 124 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8447 (mm-30) REVERT: WB 1017 GLU cc_start: 0.9143 (tp30) cc_final: 0.8929 (tp30) REVERT: XB 1110 ARG cc_start: 0.9414 (mtt180) cc_final: 0.9178 (mmm-85) REVERT: XB 1117 GLU cc_start: 0.8608 (mm-30) cc_final: 0.8398 (mp0) REVERT: ZB 2117 GLU cc_start: 0.8844 (mm-30) cc_final: 0.8536 (mm-30) outliers start: 272 outliers final: 197 residues processed: 1321 average time/residue: 0.5478 time to fit residues: 1108.8723 Evaluate side-chains 1323 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 204 poor density : 1119 time to evaluate : 4.189 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 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 1119 LEU Chi-restraints excluded: chain c residue 2004 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 18 ILE 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 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 C residue 18 ILE Chi-restraints excluded: chain C residue 25 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 2124 GLU 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 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 u residue 1025 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain v residue 1119 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 18 ILE Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain y residue 111 ILE Chi-restraints excluded: chain y residue 119 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 2018 ILE Chi-restraints excluded: chain 1 residue 2019 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 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 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 2025 ILE Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain CA residue 2119 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 1025 ILE 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 25 ILE Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain KA residue 1111 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 NA residue 118 ILE Chi-restraints excluded: chain NA residue 119 LEU Chi-restraints excluded: chain OA residue 1004 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 2025 ILE 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 18 ILE Chi-restraints excluded: chain M residue 19 LEU Chi-restraints excluded: chain YA residue 1010 ARG 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 N residue 18 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1018 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain fA residue 2025 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 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 4 ILE 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 mA residue 119 LEU 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 pA residue 2018 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 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 yA residue 1112 LEU Chi-restraints excluded: chain zA residue 2004 ILE Chi-restraints excluded: chain zA residue 2018 ILE Chi-restraints excluded: chain S residue 18 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 2112 LEU Chi-restraints excluded: chain 5A residue 2119 LEU Chi-restraints excluded: chain T residue 18 ILE Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 8A residue 1119 LEU Chi-restraints excluded: chain 9A residue 2018 ILE Chi-restraints excluded: chain 9A residue 2026 LEU 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 112 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1025 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 10 ARG 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 MB residue 1018 ILE Chi-restraints excluded: chain MB residue 1019 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 4 ILE Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain X residue 25 ILE Chi-restraints excluded: chain RB residue 1018 ILE Chi-restraints excluded: chain RB residue 1026 LEU Chi-restraints excluded: chain SB residue 1118 ILE Chi-restraints excluded: chain TB residue 2004 ILE Chi-restraints excluded: chain TB residue 2018 ILE Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 19 LEU Chi-restraints excluded: chain WB residue 1018 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain XB residue 1119 LEU 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=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 216 optimal weight: 7.9990 chunk 78 optimal weight: 1.9990 chunk 51 optimal weight: 8.9990 chunk 297 optimal weight: 6.9990 chunk 115 optimal weight: 10.0000 chunk 208 optimal weight: 5.9990 chunk 76 optimal weight: 6.9990 chunk 162 optimal weight: 10.0000 chunk 44 optimal weight: 9.9990 chunk 90 optimal weight: 5.9990 chunk 107 optimal weight: 8.9990 overall best weight: 5.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: MA2122 HIS XA 101 GLN VB 122 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3422 r_free = 0.3422 target = 0.058047 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3101 r_free = 0.3101 target = 0.046432 restraints weight = 134380.963| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3155 r_free = 0.3155 target = 0.048084 restraints weight = 66441.981| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.3192 r_free = 0.3192 target = 0.049328 restraints weight = 41132.803| |-----------------------------------------------------------------------------| r_work (final): 0.3193 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8651 moved from start: 0.5194 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 34500 Z= 0.225 Angle : 0.768 10.175 46350 Z= 0.404 Chirality : 0.038 0.260 5550 Planarity : 0.003 0.042 6000 Dihedral : 3.087 14.943 4800 Min Nonbonded Distance : 2.297 Molprobity Statistics. All-atom Clashscore : 13.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 9.17 % Allowed : 34.86 % Favored : 55.97 % 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: 6.13 (0.10), residues: 4050 helix: 3.93 (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 HISyA1122 TYR 0.023 0.002 TYR k1015 ARG 0.007 0.000 ARG a1013 Details of bonding type rmsd hydrogen bonds : bond 0.03948 ( 3601) hydrogen bonds : angle 4.42872 (10803) covalent geometry : bond 0.00540 (34500) covalent geometry : angle 0.76782 (46350) *********************** 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 1435 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 289 poor density : 1146 time to evaluate : 4.087 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 GLU cc_start: 0.7895 (tm-30) cc_final: 0.7641 (tm-30) REVERT: A 17 GLU cc_start: 0.9041 (tp30) cc_final: 0.8721 (tp30) REVERT: Z 124 GLU cc_start: 0.9260 (mm-30) cc_final: 0.8846 (mm-30) REVERT: a 1006 GLU cc_start: 0.8310 (tp30) cc_final: 0.7922 (tm-30) REVERT: a 1010 ARG cc_start: 0.9129 (mtt180) cc_final: 0.8818 (tpp80) REVERT: c 2006 GLU cc_start: 0.7841 (tm-30) cc_final: 0.6894 (tm-30) REVERT: c 2010 ARG cc_start: 0.8599 (mmm-85) cc_final: 0.8326 (tpp80) REVERT: c 2017 GLU cc_start: 0.9049 (tp30) cc_final: 0.8572 (tp30) REVERT: d 2117 GLU cc_start: 0.8803 (mm-30) cc_final: 0.8552 (mm-30) REVERT: e 117 GLU cc_start: 0.9093 (mm-30) cc_final: 0.8707 (mm-30) REVERT: f 1017 GLU cc_start: 0.9046 (tp30) cc_final: 0.8469 (tp30) REVERT: f 1024 GLU cc_start: 0.8971 (tm-30) cc_final: 0.8457 (tm-30) REVERT: h 2006 GLU cc_start: 0.8280 (tp30) cc_final: 0.7999 (tm-30) REVERT: h 2017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8381 (tp30) REVERT: i 2117 GLU cc_start: 0.9099 (mm-30) cc_final: 0.8657 (mm-30) REVERT: C 17 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8613 (tp30) REVERT: j 117 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8706 (mm-30) REVERT: j 124 GLU cc_start: 0.9448 (mm-30) cc_final: 0.9248 (mm-30) REVERT: k 1010 ARG cc_start: 0.8827 (tpp80) cc_final: 0.8597 (tpp80) REVERT: k 1017 GLU cc_start: 0.9073 (tp30) cc_final: 0.8673 (tp30) REVERT: m 2010 ARG cc_start: 0.8841 (ttm170) cc_final: 0.8257 (mmm-85) REVERT: m 2017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8524 (tp30) REVERT: n 2117 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8774 (mm-30) REVERT: D 17 GLU cc_start: 0.9068 (tp30) cc_final: 0.8694 (tp30) REVERT: p 1006 GLU cc_start: 0.7875 (tm-30) cc_final: 0.7633 (tm-30) REVERT: p 1017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8740 (tp30) REVERT: q 1117 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8597 (mm-30) REVERT: r 2006 GLU cc_start: 0.8461 (tp30) cc_final: 0.8150 (tm-30) REVERT: r 2017 GLU cc_start: 0.9078 (tp30) cc_final: 0.8558 (tp30) REVERT: s 2117 GLU cc_start: 0.9120 (mm-30) cc_final: 0.8773 (mm-30) REVERT: E 6 GLU cc_start: 0.7840 (tm-30) cc_final: 0.7601 (tm-30) REVERT: E 17 GLU cc_start: 0.9086 (tp30) cc_final: 0.8504 (tp30) REVERT: t 120 LYS cc_start: 0.9547 (tttt) cc_final: 0.9074 (ttpt) REVERT: t 124 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8444 (mm-30) REVERT: u 1006 GLU cc_start: 0.8828 (tp30) cc_final: 0.8464 (tp30) REVERT: u 1017 GLU cc_start: 0.9066 (tp30) cc_final: 0.8445 (tp30) REVERT: v 1117 GLU cc_start: 0.9003 (mm-30) cc_final: 0.8676 (mm-30) REVERT: w 2017 GLU cc_start: 0.9098 (tp30) cc_final: 0.8539 (tp30) REVERT: F 17 GLU cc_start: 0.9042 (mm-30) cc_final: 0.8570 (tp30) REVERT: y 117 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8508 (mm-30) REVERT: y 119 LEU cc_start: 0.9569 (OUTLIER) cc_final: 0.9321 (mm) REVERT: 0 1117 GLU cc_start: 0.9089 (tp30) cc_final: 0.8860 (tp30) REVERT: G 17 GLU cc_start: 0.8945 (tp30) cc_final: 0.8481 (tp30) REVERT: 3 120 LYS cc_start: 0.9556 (tttt) cc_final: 0.8999 (ttpt) REVERT: 3 124 GLU cc_start: 0.9050 (mm-30) cc_final: 0.8662 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8216 (tp30) cc_final: 0.7772 (tp30) REVERT: 4 1017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8689 (tp30) REVERT: 5 1117 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8641 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9097 (tp30) cc_final: 0.8515 (tp30) REVERT: 7 2117 GLU cc_start: 0.8878 (mm-30) cc_final: 0.8545 (mm-30) REVERT: H 6 GLU cc_start: 0.8384 (tp30) cc_final: 0.7943 (tm-30) REVERT: H 17 GLU cc_start: 0.9046 (mm-30) cc_final: 0.8538 (tp30) REVERT: 8 117 GLU cc_start: 0.8938 (tp30) cc_final: 0.8708 (tp30) REVERT: 9 1017 GLU cc_start: 0.9077 (tp30) cc_final: 0.8634 (tp30) REVERT: BA 2017 GLU cc_start: 0.9104 (tp30) cc_final: 0.8712 (tp30) REVERT: I 6 GLU cc_start: 0.8035 (tm-30) cc_final: 0.7438 (tm-30) REVERT: I 10 ARG cc_start: 0.8753 (mmm-85) cc_final: 0.8520 (tpp80) REVERT: I 17 GLU cc_start: 0.9061 (mm-30) cc_final: 0.8773 (tp30) REVERT: DA 117 GLU cc_start: 0.9124 (mm-30) cc_final: 0.8714 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9080 (tp30) cc_final: 0.8647 (tp30) REVERT: FA 1117 GLU cc_start: 0.9167 (mm-30) cc_final: 0.8756 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8361 (tp30) cc_final: 0.7985 (tm-30) REVERT: HA 2124 GLU cc_start: 0.9323 (tp30) cc_final: 0.9062 (mm-30) REVERT: J 6 GLU cc_start: 0.8219 (tm-30) cc_final: 0.7907 (tm-30) REVERT: J 12 LEU cc_start: 0.9721 (OUTLIER) cc_final: 0.9428 (mm) REVERT: IA 117 GLU cc_start: 0.9051 (mm-30) cc_final: 0.8751 (mm-30) REVERT: JA 1017 GLU cc_start: 0.9113 (tp30) cc_final: 0.8706 (tp30) REVERT: LA 2006 GLU cc_start: 0.8105 (tm-30) cc_final: 0.7788 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9155 (tp30) cc_final: 0.8698 (tp30) REVERT: LA 2024 GLU cc_start: 0.9154 (tp30) cc_final: 0.8885 (tp30) REVERT: MA 2117 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8670 (mm-30) REVERT: K 6 GLU cc_start: 0.8684 (mm-30) cc_final: 0.8424 (tm-30) REVERT: K 17 GLU cc_start: 0.9103 (tp30) cc_final: 0.8725 (tp30) REVERT: NA 120 LYS cc_start: 0.9612 (tttt) cc_final: 0.9361 (tptm) REVERT: OA 1006 GLU cc_start: 0.8781 (mm-30) cc_final: 0.8277 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9119 (tp30) cc_final: 0.8709 (tp30) REVERT: PA 1106 GLU cc_start: 0.8623 (tm-30) cc_final: 0.7522 (tm-30) REVERT: PA 1110 ARG cc_start: 0.9435 (mtt180) cc_final: 0.9052 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8859 (mm-30) cc_final: 0.8413 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9132 (tp30) cc_final: 0.8695 (tp30) REVERT: L 17 GLU cc_start: 0.8995 (mm-30) cc_final: 0.8568 (tp30) REVERT: SA 117 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8537 (mm-30) REVERT: UA 1117 GLU cc_start: 0.9105 (mm-30) cc_final: 0.8759 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9383 (tttt) cc_final: 0.9009 (ttpt) REVERT: UA 1124 GLU cc_start: 0.8795 (mm-30) cc_final: 0.8393 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9104 (tp30) cc_final: 0.8867 (tp30) REVERT: WA 2120 LYS cc_start: 0.9619 (tttt) cc_final: 0.9324 (tptm) REVERT: M 17 GLU cc_start: 0.9074 (mm-30) cc_final: 0.8688 (tp30) REVERT: XA 117 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8622 (mm-30) REVERT: YA 1006 GLU cc_start: 0.8137 (tm-30) cc_final: 0.7610 (tm-30) REVERT: YA 1010 ARG cc_start: 0.8694 (OUTLIER) cc_final: 0.8241 (mmm-85) REVERT: YA 1017 GLU cc_start: 0.9193 (tp30) cc_final: 0.8730 (tp30) REVERT: ZA 1112 LEU cc_start: 0.9670 (OUTLIER) cc_final: 0.9435 (mm) REVERT: ZA 1117 GLU cc_start: 0.9108 (mm-30) cc_final: 0.8628 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9082 (tp30) cc_final: 0.8458 (tp30) REVERT: N 6 GLU cc_start: 0.8398 (tp30) cc_final: 0.7960 (tm-30) REVERT: N 17 GLU cc_start: 0.9150 (tp30) cc_final: 0.8840 (tp30) REVERT: cA 124 GLU cc_start: 0.9262 (OUTLIER) cc_final: 0.9041 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8399 (tp30) cc_final: 0.7917 (tm-30) REVERT: dA 1010 ARG cc_start: 0.9021 (mmm-85) cc_final: 0.8626 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9094 (tp30) cc_final: 0.8705 (tp30) REVERT: fA 2017 GLU cc_start: 0.9073 (tp30) cc_final: 0.8609 (tp30) REVERT: gA 2117 GLU cc_start: 0.8820 (mm-30) cc_final: 0.8586 (mm-30) REVERT: O 6 GLU cc_start: 0.7833 (tm-30) cc_final: 0.7319 (tm-30) REVERT: O 10 ARG cc_start: 0.8906 (mmm-85) cc_final: 0.8553 (mmm-85) REVERT: O 17 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8576 (tp30) REVERT: hA 117 GLU cc_start: 0.9109 (tp30) cc_final: 0.8812 (tp30) REVERT: hA 124 GLU cc_start: 0.9090 (mm-30) cc_final: 0.8652 (mm-30) REVERT: jA 1117 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8656 (mm-30) REVERT: kA 2010 ARG cc_start: 0.8561 (mmm-85) cc_final: 0.7965 (mmm-85) REVERT: lA 2106 GLU cc_start: 0.8553 (tm-30) cc_final: 0.8322 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8729 (mm-30) REVERT: P 6 GLU cc_start: 0.8017 (tm-30) cc_final: 0.7667 (tm-30) REVERT: mA 119 LEU cc_start: 0.9675 (OUTLIER) cc_final: 0.9451 (mm) REVERT: nA 1006 GLU cc_start: 0.8471 (mm-30) cc_final: 0.8246 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9058 (tp30) cc_final: 0.8631 (tp30) REVERT: qA 2117 GLU cc_start: 0.9090 (mm-30) cc_final: 0.8869 (mm-30) REVERT: Q 17 GLU cc_start: 0.9125 (mm-30) cc_final: 0.8633 (tp30) REVERT: sA 1017 GLU cc_start: 0.9074 (tp30) cc_final: 0.8676 (tp30) REVERT: tA 1101 GLN cc_start: 0.8815 (OUTLIER) cc_final: 0.8447 (tm-30) REVERT: tA 1117 GLU cc_start: 0.9086 (mm-30) cc_final: 0.8784 (mm-30) REVERT: uA 2006 GLU cc_start: 0.8040 (tp30) cc_final: 0.7704 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9119 (tp30) cc_final: 0.8660 (tp30) REVERT: vA 2117 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8601 (mm-30) REVERT: R 6 GLU cc_start: 0.8265 (tp30) cc_final: 0.7976 (tm-30) REVERT: R 10 ARG cc_start: 0.9127 (mmm-85) cc_final: 0.8369 (mmm-85) REVERT: R 17 GLU cc_start: 0.9079 (tp30) cc_final: 0.8624 (tp30) REVERT: wA 117 GLU cc_start: 0.8987 (mm-30) cc_final: 0.8566 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8380 (tp30) cc_final: 0.7596 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8805 (mmm-85) cc_final: 0.8030 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9066 (tp30) cc_final: 0.8788 (tp30) REVERT: yA 1117 GLU cc_start: 0.9177 (mm-30) cc_final: 0.8925 (mm-30) REVERT: zA 2006 GLU cc_start: 0.8510 (mm-30) cc_final: 0.7710 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9122 (tp30) cc_final: 0.8684 (tp30) REVERT: 0A 2117 GLU cc_start: 0.9025 (mm-30) cc_final: 0.8709 (mm-30) REVERT: S 6 GLU cc_start: 0.8105 (tp30) cc_final: 0.7792 (tm-30) REVERT: S 17 GLU cc_start: 0.9128 (tp30) cc_final: 0.8639 (tp30) REVERT: 1A 117 GLU cc_start: 0.9147 (mm-30) cc_final: 0.8677 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8482 (tp30) cc_final: 0.8150 (tm-30) REVERT: 3A 1117 GLU cc_start: 0.9023 (mm-30) cc_final: 0.8628 (mm-30) REVERT: 4A 2017 GLU cc_start: 0.9111 (tp30) cc_final: 0.8655 (tp30) REVERT: 5A 2117 GLU cc_start: 0.9155 (mm-30) cc_final: 0.8854 (mm-30) REVERT: T 6 GLU cc_start: 0.8220 (tp30) cc_final: 0.7943 (tm-30) REVERT: 6A 119 LEU cc_start: 0.9477 (OUTLIER) cc_final: 0.9266 (mm) REVERT: 8A 1117 GLU cc_start: 0.8975 (mm-30) cc_final: 0.8645 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.8005 (tm-30) cc_final: 0.6885 (tm-30) REVERT: 9A 2010 ARG cc_start: 0.8451 (mmm-85) cc_final: 0.7894 (mpp80) REVERT: 9A 2017 GLU cc_start: 0.9051 (tp30) cc_final: 0.8776 (tp30) REVERT: AB 2117 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8669 (mm-30) REVERT: U 6 GLU cc_start: 0.8410 (tp30) cc_final: 0.8103 (tm-30) REVERT: BB 110 ARG cc_start: 0.9289 (mtt180) cc_final: 0.9021 (mmm-85) REVERT: BB 117 GLU cc_start: 0.8938 (mm-30) cc_final: 0.8615 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8317 (tp30) cc_final: 0.8115 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9075 (tp30) cc_final: 0.8745 (tp30) REVERT: CB 1024 GLU cc_start: 0.9057 (tm-30) cc_final: 0.8821 (tm-30) REVERT: EB 2017 GLU cc_start: 0.9036 (tp30) cc_final: 0.8619 (tp30) REVERT: FB 2117 GLU cc_start: 0.9039 (tp30) cc_final: 0.8799 (tp30) REVERT: V 6 GLU cc_start: 0.8257 (tp30) cc_final: 0.7215 (tp30) REVERT: V 10 ARG cc_start: 0.8917 (OUTLIER) cc_final: 0.7901 (mtt-85) REVERT: V 17 GLU cc_start: 0.9074 (mm-30) cc_final: 0.8642 (tp30) REVERT: HB 1006 GLU cc_start: 0.8003 (tm-30) cc_final: 0.7779 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8535 (mmm-85) cc_final: 0.8255 (mmm-85) REVERT: HB 1017 GLU cc_start: 0.9109 (tp30) cc_final: 0.8679 (tp30) REVERT: JB 2017 GLU cc_start: 0.8936 (tp30) cc_final: 0.8421 (tp30) REVERT: W 17 GLU cc_start: 0.9176 (tp30) cc_final: 0.8782 (tp30) REVERT: W 24 GLU cc_start: 0.9240 (tm-30) cc_final: 0.8879 (tm-30) REVERT: LB 117 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8751 (mm-30) REVERT: LB 120 LYS cc_start: 0.9445 (tttt) cc_final: 0.8834 (tptm) REVERT: LB 124 GLU cc_start: 0.8943 (mm-30) cc_final: 0.8218 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8402 (tp30) REVERT: OB 2006 GLU cc_start: 0.8081 (tp30) cc_final: 0.7757 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9161 (tp30) cc_final: 0.8721 (tp30) REVERT: PB 2117 GLU cc_start: 0.8993 (mm-30) cc_final: 0.8569 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9329 (mm-30) cc_final: 0.9034 (mm-30) REVERT: X 6 GLU cc_start: 0.8451 (tp30) cc_final: 0.7953 (tm-30) REVERT: X 17 GLU cc_start: 0.8851 (tm-30) cc_final: 0.8604 (tm-30) REVERT: RB 1006 GLU cc_start: 0.8426 (mm-30) cc_final: 0.7906 (tm-30) REVERT: RB 1017 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8564 (tp30) REVERT: Y 17 GLU cc_start: 0.9090 (tp30) cc_final: 0.8757 (tp30) REVERT: VB 117 GLU cc_start: 0.8975 (tp30) cc_final: 0.8692 (tp30) REVERT: VB 120 LYS cc_start: 0.9556 (tttt) cc_final: 0.8744 (mmtt) REVERT: VB 124 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8592 (mm-30) REVERT: WB 1017 GLU cc_start: 0.9169 (tp30) cc_final: 0.8955 (tp30) REVERT: XB 1110 ARG cc_start: 0.9427 (mtt180) cc_final: 0.9198 (mmm-85) REVERT: ZB 2117 GLU cc_start: 0.8831 (mm-30) cc_final: 0.8513 (mm-30) outliers start: 289 outliers final: 220 residues processed: 1265 average time/residue: 0.5516 time to fit residues: 1066.1844 Evaluate side-chains 1316 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 229 poor density : 1087 time to evaluate : 3.923 ------------------------------------------------------------------------------- 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 1018 ILE Chi-restraints excluded: chain a residue 1026 LEU Chi-restraints excluded: chain b residue 1118 ILE 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 B residue 18 ILE Chi-restraints excluded: chain B residue 25 ILE 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 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 C residue 18 ILE Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain k residue 1018 ILE Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2124 GLU 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 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 1018 ILE Chi-restraints excluded: chain u residue 1025 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain v residue 1119 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 y residue 119 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 2018 ILE Chi-restraints excluded: chain 1 residue 2019 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 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 H residue 25 ILE 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 2025 ILE Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain CA residue 2119 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 26 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 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 1018 ILE Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain KA residue 1118 ILE Chi-restraints excluded: chain KA residue 1124 GLU 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 K residue 25 ILE Chi-restraints excluded: chain NA residue 119 LEU 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 2025 ILE 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 18 ILE Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain YA residue 1010 ARG 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 2012 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 18 ILE Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain cA residue 119 LEU Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1018 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 25 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 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 mA residue 119 LEU 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 Q residue 5 LEU Chi-restraints excluded: chain Q residue 18 ILE 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 1101 GLN 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 1018 ILE Chi-restraints excluded: chain xA residue 1025 ILE Chi-restraints excluded: chain yA residue 1112 LEU Chi-restraints excluded: chain zA residue 2004 ILE Chi-restraints excluded: chain zA residue 2018 ILE Chi-restraints excluded: chain S residue 18 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 T residue 18 ILE Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 6A residue 119 LEU Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 8A residue 1119 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 18 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 112 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1018 ILE Chi-restraints excluded: chain CB residue 1025 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 10 ARG 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 2012 LEU Chi-restraints excluded: chain JB residue 2018 ILE Chi-restraints excluded: chain JB residue 2025 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 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 2005 LEU Chi-restraints excluded: chain OB residue 2012 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 X residue 25 ILE Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain RB residue 1018 ILE Chi-restraints excluded: chain RB residue 1025 ILE Chi-restraints excluded: chain RB residue 1026 LEU Chi-restraints excluded: chain TB residue 2004 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 WB residue 1018 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain XB residue 1119 LEU 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 86 optimal weight: 4.9990 chunk 80 optimal weight: 8.9990 chunk 161 optimal weight: 6.9990 chunk 88 optimal weight: 9.9990 chunk 291 optimal weight: 10.0000 chunk 172 optimal weight: 5.9990 chunk 107 optimal weight: 6.9990 chunk 129 optimal weight: 1.9990 chunk 297 optimal weight: 0.9990 chunk 39 optimal weight: 9.9990 chunk 44 optimal weight: 5.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: lA2101 GLN 3A1101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3442 r_free = 0.3442 target = 0.058909 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3127 r_free = 0.3127 target = 0.047234 restraints weight = 131856.582| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3183 r_free = 0.3183 target = 0.048959 restraints weight = 65437.148| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3213 r_free = 0.3213 target = 0.049985 restraints weight = 40209.036| |-----------------------------------------------------------------------------| r_work (final): 0.3212 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8632 moved from start: 0.5314 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.045 34500 Z= 0.190 Angle : 0.790 11.293 46350 Z= 0.415 Chirality : 0.037 0.269 5550 Planarity : 0.003 0.047 6000 Dihedral : 3.142 15.139 4800 Min Nonbonded Distance : 2.285 Molprobity Statistics. All-atom Clashscore : 12.32 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 8.44 % Allowed : 36.03 % Favored : 55.52 % 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: 6.08 (0.10), residues: 4050 helix: 3.90 (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 HISKB2122 TYR 0.035 0.002 TYRMB1015 ARG 0.007 0.000 ARG a1013 Details of bonding type rmsd hydrogen bonds : bond 0.03616 ( 3601) hydrogen bonds : angle 4.29698 (10803) covalent geometry : bond 0.00467 (34500) covalent geometry : angle 0.79004 (46350) *********************** 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 1420 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 266 poor density : 1154 time to evaluate : 3.929 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 GLU cc_start: 0.7868 (tm-30) cc_final: 0.7609 (tm-30) REVERT: A 17 GLU cc_start: 0.9032 (tp30) cc_final: 0.8704 (tp30) REVERT: Z 124 GLU cc_start: 0.9252 (mm-30) cc_final: 0.8859 (mm-30) REVERT: a 1006 GLU cc_start: 0.8236 (tp30) cc_final: 0.7785 (tm-30) REVERT: a 1010 ARG cc_start: 0.9112 (mtt180) cc_final: 0.8776 (tpp80) REVERT: a 1017 GLU cc_start: 0.9031 (tp30) cc_final: 0.8824 (tp30) REVERT: c 2006 GLU cc_start: 0.7847 (tm-30) cc_final: 0.6863 (tm-30) REVERT: c 2010 ARG cc_start: 0.8623 (mmm-85) cc_final: 0.8380 (tpp80) REVERT: c 2017 GLU cc_start: 0.9038 (tp30) cc_final: 0.8541 (tm-30) REVERT: d 2117 GLU cc_start: 0.8805 (mm-30) cc_final: 0.8548 (mm-30) REVERT: e 117 GLU cc_start: 0.9161 (mm-30) cc_final: 0.8801 (mm-30) REVERT: f 1017 GLU cc_start: 0.9008 (tp30) cc_final: 0.8446 (tp30) REVERT: h 2006 GLU cc_start: 0.8237 (tp30) cc_final: 0.7901 (tm-30) REVERT: h 2017 GLU cc_start: 0.8992 (tp30) cc_final: 0.8333 (tp30) REVERT: i 2117 GLU cc_start: 0.9130 (mm-30) cc_final: 0.8713 (mm-30) REVERT: C 17 GLU cc_start: 0.9016 (mm-30) cc_final: 0.8583 (tp30) REVERT: j 117 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8672 (mm-30) REVERT: k 1010 ARG cc_start: 0.8831 (tpp80) cc_final: 0.8608 (tpp80) REVERT: k 1017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8612 (tp30) REVERT: m 2017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8517 (tp30) REVERT: n 2117 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8636 (mm-30) REVERT: D 17 GLU cc_start: 0.9033 (tp30) cc_final: 0.8666 (tp30) REVERT: o 117 GLU cc_start: 0.8800 (mm-30) cc_final: 0.8264 (mp0) REVERT: p 1006 GLU cc_start: 0.7881 (tm-30) cc_final: 0.7628 (tm-30) REVERT: p 1017 GLU cc_start: 0.9066 (tp30) cc_final: 0.8747 (tp30) REVERT: q 1117 GLU cc_start: 0.8913 (mm-30) cc_final: 0.8563 (mm-30) REVERT: r 2006 GLU cc_start: 0.8443 (tp30) cc_final: 0.8093 (tm-30) REVERT: r 2017 GLU cc_start: 0.9061 (tp30) cc_final: 0.8523 (tp30) REVERT: s 2117 GLU cc_start: 0.9117 (mm-30) cc_final: 0.8796 (mm-30) REVERT: E 6 GLU cc_start: 0.7753 (tm-30) cc_final: 0.7514 (tm-30) REVERT: E 17 GLU cc_start: 0.9046 (tp30) cc_final: 0.8450 (tm-30) REVERT: t 120 LYS cc_start: 0.9492 (tttt) cc_final: 0.9033 (ttpt) REVERT: t 124 GLU cc_start: 0.8947 (mm-30) cc_final: 0.8418 (mm-30) REVERT: u 1006 GLU cc_start: 0.8836 (tp30) cc_final: 0.8472 (tp30) REVERT: u 1017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8471 (tp30) REVERT: v 1117 GLU cc_start: 0.9004 (mm-30) cc_final: 0.8675 (mm-30) REVERT: v 1120 LYS cc_start: 0.9281 (ttpt) cc_final: 0.8999 (mtpp) REVERT: w 2006 GLU cc_start: 0.8456 (mm-30) cc_final: 0.8245 (mm-30) REVERT: w 2017 GLU cc_start: 0.9089 (tp30) cc_final: 0.8526 (tp30) REVERT: F 6 GLU cc_start: 0.7706 (tm-30) cc_final: 0.7421 (tm-30) REVERT: F 17 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8511 (tp30) REVERT: y 117 GLU cc_start: 0.8926 (mm-30) cc_final: 0.8495 (mm-30) REVERT: y 119 LEU cc_start: 0.9561 (OUTLIER) cc_final: 0.9327 (mm) REVERT: 0 1117 GLU cc_start: 0.9092 (tp30) cc_final: 0.8853 (tp30) REVERT: 1 2006 GLU cc_start: 0.8455 (mm-30) cc_final: 0.7365 (mm-30) REVERT: G 17 GLU cc_start: 0.8937 (tp30) cc_final: 0.8496 (tp30) REVERT: 3 117 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8610 (mm-30) REVERT: 3 120 LYS cc_start: 0.9554 (tttt) cc_final: 0.9002 (ttpt) REVERT: 3 124 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8696 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8176 (tp30) cc_final: 0.7723 (tp30) REVERT: 4 1017 GLU cc_start: 0.9156 (tp30) cc_final: 0.8700 (tp30) REVERT: 5 1117 GLU cc_start: 0.8943 (mm-30) cc_final: 0.8625 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9103 (tp30) cc_final: 0.8492 (tp30) REVERT: 7 2117 GLU cc_start: 0.8848 (mm-30) cc_final: 0.8488 (mm-30) REVERT: H 6 GLU cc_start: 0.8432 (tp30) cc_final: 0.7955 (tm-30) REVERT: H 17 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8488 (tp30) REVERT: 8 117 GLU cc_start: 0.8925 (tp30) cc_final: 0.8695 (tp30) REVERT: 9 1006 GLU cc_start: 0.7818 (tm-30) cc_final: 0.7514 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9070 (tp30) cc_final: 0.8651 (tp30) REVERT: BA 2006 GLU cc_start: 0.7932 (tm-30) cc_final: 0.6458 (tm-30) REVERT: BA 2010 ARG cc_start: 0.8648 (mmm-85) cc_final: 0.8211 (mpp80) REVERT: BA 2017 GLU cc_start: 0.9076 (tp30) cc_final: 0.8632 (tp30) REVERT: CA 2117 GLU cc_start: 0.8741 (mp0) cc_final: 0.8516 (mp0) REVERT: I 6 GLU cc_start: 0.8074 (tm-30) cc_final: 0.7308 (tm-30) REVERT: I 10 ARG cc_start: 0.8719 (mmm-85) cc_final: 0.8046 (tpp80) REVERT: I 15 TYR cc_start: 0.9465 (t80) cc_final: 0.9118 (t80) REVERT: I 17 GLU cc_start: 0.9054 (mm-30) cc_final: 0.8724 (tp30) REVERT: DA 117 GLU cc_start: 0.9121 (mm-30) cc_final: 0.8734 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8587 (tp30) REVERT: FA 1117 GLU cc_start: 0.9180 (mm-30) cc_final: 0.8764 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8320 (tp30) cc_final: 0.7929 (tm-30) REVERT: HA 2124 GLU cc_start: 0.9330 (tp30) cc_final: 0.9083 (mm-30) REVERT: J 6 GLU cc_start: 0.8176 (tm-30) cc_final: 0.7840 (tm-30) REVERT: J 12 LEU cc_start: 0.9712 (OUTLIER) cc_final: 0.9432 (mm) REVERT: IA 117 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8708 (mm-30) REVERT: JA 1017 GLU cc_start: 0.9092 (tp30) cc_final: 0.8758 (tp30) REVERT: LA 2006 GLU cc_start: 0.8094 (tm-30) cc_final: 0.7768 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9145 (tp30) cc_final: 0.8699 (tp30) REVERT: LA 2024 GLU cc_start: 0.9162 (tp30) cc_final: 0.8894 (tp30) REVERT: MA 2117 GLU cc_start: 0.8970 (mm-30) cc_final: 0.8683 (mm-30) REVERT: K 17 GLU cc_start: 0.9077 (tp30) cc_final: 0.8720 (tp30) REVERT: OA 1006 GLU cc_start: 0.8716 (mm-30) cc_final: 0.8216 (tm-30) REVERT: OA 1010 ARG cc_start: 0.9117 (mmm-85) cc_final: 0.8699 (mmm-85) REVERT: OA 1017 GLU cc_start: 0.9101 (tp30) cc_final: 0.8683 (tp30) REVERT: PA 1106 GLU cc_start: 0.8641 (tm-30) cc_final: 0.7555 (tm-30) REVERT: PA 1110 ARG cc_start: 0.9433 (mtt180) cc_final: 0.9055 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8369 (mm-30) REVERT: QA 2006 GLU cc_start: 0.7950 (tm-30) cc_final: 0.7595 (tm-30) REVERT: QA 2010 ARG cc_start: 0.8929 (mmm-85) cc_final: 0.8667 (mmm-85) REVERT: QA 2017 GLU cc_start: 0.9105 (tp30) cc_final: 0.8643 (tp30) REVERT: L 17 GLU cc_start: 0.8974 (mm-30) cc_final: 0.8562 (tp30) REVERT: SA 117 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8541 (mm-30) REVERT: UA 1117 GLU cc_start: 0.9085 (mm-30) cc_final: 0.8789 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9411 (tttt) cc_final: 0.8774 (tptm) REVERT: UA 1124 GLU cc_start: 0.8829 (mm-30) cc_final: 0.8087 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9065 (tp30) cc_final: 0.8829 (tp30) REVERT: WA 2120 LYS cc_start: 0.9591 (tttt) cc_final: 0.8895 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9167 (mm-30) cc_final: 0.8651 (mm-30) REVERT: M 17 GLU cc_start: 0.9052 (mm-30) cc_final: 0.8800 (tp30) REVERT: XA 117 GLU cc_start: 0.9028 (mm-30) cc_final: 0.8644 (mm-30) REVERT: YA 1006 GLU cc_start: 0.8086 (tm-30) cc_final: 0.7059 (tm-30) REVERT: YA 1010 ARG cc_start: 0.8663 (OUTLIER) cc_final: 0.8116 (mtm-85) REVERT: YA 1017 GLU cc_start: 0.9167 (tp30) cc_final: 0.8751 (tp30) REVERT: ZA 1112 LEU cc_start: 0.9673 (OUTLIER) cc_final: 0.9448 (mm) REVERT: ZA 1117 GLU cc_start: 0.9106 (mm-30) cc_final: 0.8631 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8465 (tp30) REVERT: N 6 GLU cc_start: 0.8387 (tp30) cc_final: 0.7923 (tm-30) REVERT: N 17 GLU cc_start: 0.9170 (tp30) cc_final: 0.8844 (tp30) REVERT: cA 117 GLU cc_start: 0.8722 (mm-30) cc_final: 0.8436 (mm-30) REVERT: cA 124 GLU cc_start: 0.9256 (OUTLIER) cc_final: 0.9042 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8342 (tp30) cc_final: 0.7928 (tm-30) REVERT: dA 1017 GLU cc_start: 0.9065 (tp30) cc_final: 0.8613 (tp30) REVERT: fA 2017 GLU cc_start: 0.9020 (tp30) cc_final: 0.8518 (tm-30) REVERT: gA 2117 GLU cc_start: 0.8784 (mm-30) cc_final: 0.8553 (mm-30) REVERT: O 6 GLU cc_start: 0.7818 (tm-30) cc_final: 0.7286 (tm-30) REVERT: O 10 ARG cc_start: 0.8926 (mmm-85) cc_final: 0.8615 (mmm-85) REVERT: O 17 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8564 (tp30) REVERT: hA 117 GLU cc_start: 0.9097 (tp30) cc_final: 0.8801 (tp30) REVERT: jA 1117 GLU cc_start: 0.8993 (mm-30) cc_final: 0.8749 (mm-30) REVERT: kA 2006 GLU cc_start: 0.7932 (tm-30) cc_final: 0.7722 (tm-30) REVERT: kA 2010 ARG cc_start: 0.8603 (mmm-85) cc_final: 0.8341 (tpp80) REVERT: lA 2106 GLU cc_start: 0.8560 (tm-30) cc_final: 0.8330 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8980 (mm-30) cc_final: 0.8699 (mm-30) REVERT: P 6 GLU cc_start: 0.7943 (tm-30) cc_final: 0.7631 (tm-30) REVERT: P 17 GLU cc_start: 0.8997 (tp30) cc_final: 0.8726 (tp30) REVERT: mA 110 ARG cc_start: 0.9375 (mtt180) cc_final: 0.9000 (mmm-85) REVERT: mA 119 LEU cc_start: 0.9669 (OUTLIER) cc_final: 0.9452 (mm) REVERT: nA 1006 GLU cc_start: 0.8483 (mm-30) cc_final: 0.7673 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9043 (tp30) cc_final: 0.8610 (tp30) REVERT: qA 2117 GLU cc_start: 0.9078 (mm-30) cc_final: 0.8858 (mm-30) REVERT: Q 17 GLU cc_start: 0.9112 (mm-30) cc_final: 0.8659 (tp30) REVERT: rA 124 GLU cc_start: 0.9306 (mm-30) cc_final: 0.8914 (mm-30) REVERT: sA 1017 GLU cc_start: 0.9063 (tp30) cc_final: 0.8672 (tp30) REVERT: tA 1101 GLN cc_start: 0.8812 (OUTLIER) cc_final: 0.8520 (tm-30) REVERT: tA 1117 GLU cc_start: 0.9086 (mm-30) cc_final: 0.8773 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9081 (tp30) cc_final: 0.8695 (tp30) REVERT: vA 2117 GLU cc_start: 0.8951 (mm-30) cc_final: 0.8587 (mm-30) REVERT: R 6 GLU cc_start: 0.8292 (tp30) cc_final: 0.7950 (tm-30) REVERT: R 10 ARG cc_start: 0.9124 (mmm-85) cc_final: 0.8377 (mmm-85) REVERT: R 17 GLU cc_start: 0.9040 (tp30) cc_final: 0.8737 (tp30) REVERT: wA 117 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8559 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8322 (tp30) cc_final: 0.7978 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8798 (mmm-85) cc_final: 0.8101 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9044 (tp30) cc_final: 0.8783 (tp30) REVERT: yA 1117 GLU cc_start: 0.9234 (mm-30) cc_final: 0.8934 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9097 (tp30) cc_final: 0.8617 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8680 (mm-30) REVERT: S 6 GLU cc_start: 0.8068 (tp30) cc_final: 0.7725 (tm-30) REVERT: S 17 GLU cc_start: 0.9100 (tp30) cc_final: 0.8626 (tp30) REVERT: 1A 117 GLU cc_start: 0.9124 (mm-30) cc_final: 0.8654 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8468 (tp30) cc_final: 0.8102 (tm-30) REVERT: 3A 1117 GLU cc_start: 0.9025 (mm-30) cc_final: 0.8615 (mm-30) REVERT: 4A 2017 GLU cc_start: 0.9100 (tp30) cc_final: 0.8676 (tp30) REVERT: T 6 GLU cc_start: 0.8169 (tp30) cc_final: 0.7931 (tm-30) REVERT: 6A 119 LEU cc_start: 0.9482 (OUTLIER) cc_final: 0.9279 (mm) REVERT: 8A 1117 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8791 (mm-30) REVERT: 8A 1124 GLU cc_start: 0.9214 (mm-30) cc_final: 0.8601 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.7939 (tm-30) cc_final: 0.7480 (tm-30) REVERT: 9A 2017 GLU cc_start: 0.9061 (tp30) cc_final: 0.8591 (tp30) REVERT: AB 2117 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8634 (mm-30) REVERT: U 6 GLU cc_start: 0.8349 (tp30) cc_final: 0.7952 (tp30) REVERT: BB 110 ARG cc_start: 0.9275 (mtt180) cc_final: 0.9010 (mmm-85) REVERT: BB 117 GLU cc_start: 0.8937 (mm-30) cc_final: 0.8590 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8314 (tp30) cc_final: 0.8063 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9067 (tp30) cc_final: 0.8721 (tp30) REVERT: CB 1024 GLU cc_start: 0.9047 (tm-30) cc_final: 0.8767 (tm-30) REVERT: EB 2017 GLU cc_start: 0.9012 (tp30) cc_final: 0.8587 (tp30) REVERT: FB 2117 GLU cc_start: 0.9040 (tp30) cc_final: 0.8807 (tp30) REVERT: V 6 GLU cc_start: 0.8441 (tp30) cc_final: 0.8064 (mm-30) REVERT: V 10 ARG cc_start: 0.8888 (OUTLIER) cc_final: 0.8536 (mtt-85) REVERT: V 17 GLU cc_start: 0.9025 (mm-30) cc_final: 0.8617 (tp30) REVERT: HB 1017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8739 (tp30) REVERT: JB 2017 GLU cc_start: 0.8927 (tp30) cc_final: 0.8418 (tp30) REVERT: W 17 GLU cc_start: 0.9144 (tp30) cc_final: 0.8770 (tp30) REVERT: W 24 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8898 (tm-30) REVERT: LB 120 LYS cc_start: 0.9435 (tttt) cc_final: 0.8840 (tptm) REVERT: LB 124 GLU cc_start: 0.8948 (mm-30) cc_final: 0.8279 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8452 (tp30) REVERT: OB 2006 GLU cc_start: 0.8046 (tp30) cc_final: 0.7788 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9146 (tp30) cc_final: 0.8699 (tp30) REVERT: PB 2117 GLU cc_start: 0.9007 (mm-30) cc_final: 0.8597 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9316 (mm-30) cc_final: 0.9024 (mm-30) REVERT: X 17 GLU cc_start: 0.8839 (tm-30) cc_final: 0.8583 (tm-30) REVERT: RB 1006 GLU cc_start: 0.8421 (mm-30) cc_final: 0.7897 (tm-30) REVERT: RB 1017 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8504 (tp30) REVERT: TB 2017 GLU cc_start: 0.8894 (tp30) cc_final: 0.8668 (tp30) REVERT: Y 17 GLU cc_start: 0.9074 (tp30) cc_final: 0.8755 (tp30) REVERT: VB 117 GLU cc_start: 0.8935 (tp30) cc_final: 0.8657 (tp30) REVERT: VB 120 LYS cc_start: 0.9565 (tttt) cc_final: 0.8745 (mmtt) REVERT: VB 124 GLU cc_start: 0.8883 (mm-30) cc_final: 0.8502 (mm-30) REVERT: WB 1017 GLU cc_start: 0.9131 (tp30) cc_final: 0.8895 (tp30) REVERT: XB 1110 ARG cc_start: 0.9442 (mtt180) cc_final: 0.9215 (mmm-85) REVERT: ZB 2117 GLU cc_start: 0.8806 (mm-30) cc_final: 0.8478 (mm-30) outliers start: 266 outliers final: 219 residues processed: 1261 average time/residue: 0.5655 time to fit residues: 1098.7941 Evaluate side-chains 1335 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 228 poor density : 1107 time to evaluate : 3.967 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 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 a residue 1026 LEU Chi-restraints excluded: chain b residue 1118 ILE 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 B residue 18 ILE 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 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 C residue 18 ILE Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain k residue 1018 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 2124 GLU 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 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 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 1018 ILE Chi-restraints excluded: chain u residue 1025 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain v residue 1119 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 y residue 119 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 2018 ILE Chi-restraints excluded: chain 1 residue 2019 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 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 H residue 25 ILE 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 2025 ILE Chi-restraints excluded: chain BA residue 2026 LEU Chi-restraints excluded: chain CA residue 2119 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 1025 ILE Chi-restraints excluded: chain EA residue 1026 LEU Chi-restraints excluded: chain GA residue 2012 LEU 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 1018 ILE Chi-restraints excluded: chain KA residue 1118 ILE Chi-restraints excluded: chain KA residue 1124 GLU Chi-restraints excluded: chain LA residue 2004 ILE Chi-restraints excluded: chain LA residue 2018 ILE Chi-restraints excluded: chain LA residue 2025 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 NA residue 117 GLU Chi-restraints excluded: chain NA residue 119 LEU 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 2025 ILE Chi-restraints excluded: chain L residue 25 ILE 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 WA residue 2111 ILE Chi-restraints excluded: chain M residue 18 ILE Chi-restraints excluded: chain M residue 19 LEU Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain YA residue 1010 ARG 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 2018 ILE Chi-restraints excluded: chain aA residue 2025 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain N residue 18 ILE Chi-restraints excluded: chain cA residue 119 LEU Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1012 LEU Chi-restraints excluded: chain dA residue 1018 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 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 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 mA residue 119 LEU 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 pA residue 2018 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 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 1101 GLN 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 yA residue 1112 LEU Chi-restraints excluded: chain zA residue 2004 ILE Chi-restraints excluded: chain zA residue 2018 ILE Chi-restraints excluded: chain S residue 18 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 2018 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 4A residue 2026 LEU Chi-restraints excluded: chain 5A residue 2112 LEU Chi-restraints excluded: chain T residue 18 ILE Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 6A residue 119 LEU Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 8A residue 1119 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 18 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 112 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1018 ILE 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 10 ARG 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 JB residue 2026 LEU Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 25 ILE 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 2005 LEU Chi-restraints excluded: chain OB residue 2012 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 X residue 26 LEU Chi-restraints excluded: chain RB residue 1018 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 2004 ILE Chi-restraints excluded: chain TB residue 2018 ILE Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 19 LEU 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=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 61 optimal weight: 0.9980 chunk 282 optimal weight: 9.9990 chunk 184 optimal weight: 4.9990 chunk 15 optimal weight: 7.9990 chunk 8 optimal weight: 20.0000 chunk 266 optimal weight: 7.9990 chunk 116 optimal weight: 0.7980 chunk 218 optimal weight: 6.9990 chunk 254 optimal weight: 10.0000 chunk 65 optimal weight: 4.9990 chunk 71 optimal weight: 4.9990 overall best weight: 3.3586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3453 r_free = 0.3453 target = 0.059301 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3139 r_free = 0.3139 target = 0.047578 restraints weight = 131305.919| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.3195 r_free = 0.3195 target = 0.049333 restraints weight = 65080.559| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 23)----------------| | r_work = 0.3225 r_free = 0.3225 target = 0.050364 restraints weight = 40005.951| |-----------------------------------------------------------------------------| r_work (final): 0.3224 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8621 moved from start: 0.5390 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= 0.184 Angle : 0.825 11.873 46350 Z= 0.433 Chirality : 0.038 0.259 5550 Planarity : 0.003 0.042 6000 Dihedral : 3.157 14.296 4800 Min Nonbonded Distance : 2.268 Molprobity Statistics. All-atom Clashscore : 12.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 7.62 % Allowed : 37.33 % Favored : 55.05 % 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: 6.01 (0.10), residues: 4050 helix: 3.86 (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 HISyA1122 TYR 0.037 0.002 TYR h2015 ARG 0.007 0.000 ARG a1013 Details of bonding type rmsd hydrogen bonds : bond 0.03489 ( 3601) hydrogen bonds : angle 4.23548 (10803) covalent geometry : bond 0.00458 (34500) covalent geometry : angle 0.82467 (46350) ********************** 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 1386 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 240 poor density : 1146 time to evaluate : 3.907 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: 0.7838 (tm-30) cc_final: 0.7585 (tm-30) REVERT: A 17 GLU cc_start: 0.9033 (tp30) cc_final: 0.8698 (tp30) REVERT: Z 124 GLU cc_start: 0.9237 (mm-30) cc_final: 0.8856 (mm-30) REVERT: a 1006 GLU cc_start: 0.8183 (tp30) cc_final: 0.7696 (tm-30) REVERT: a 1010 ARG cc_start: 0.9100 (mtt180) cc_final: 0.8721 (tpp80) REVERT: a 1017 GLU cc_start: 0.9047 (tp30) cc_final: 0.8810 (tp30) REVERT: c 2006 GLU cc_start: 0.7830 (tm-30) cc_final: 0.6810 (tm-30) REVERT: c 2010 ARG cc_start: 0.8650 (mmm-85) cc_final: 0.8380 (tpp80) REVERT: c 2017 GLU cc_start: 0.9021 (tp30) cc_final: 0.8519 (tm-30) REVERT: d 2117 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8526 (mm-30) REVERT: e 117 GLU cc_start: 0.9169 (mm-30) cc_final: 0.8828 (mm-30) REVERT: f 1017 GLU cc_start: 0.8999 (tp30) cc_final: 0.8441 (tp30) REVERT: f 1024 GLU cc_start: 0.8933 (tm-30) cc_final: 0.8453 (tm-30) REVERT: h 2006 GLU cc_start: 0.8234 (tp30) cc_final: 0.7974 (tm-30) REVERT: h 2017 GLU cc_start: 0.8965 (tp30) cc_final: 0.8317 (tp30) REVERT: i 2117 GLU cc_start: 0.9128 (mm-30) cc_final: 0.8695 (mm-30) REVERT: C 17 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8572 (tp30) REVERT: j 117 GLU cc_start: 0.8978 (mm-30) cc_final: 0.8679 (mm-30) REVERT: k 1017 GLU cc_start: 0.9033 (tp30) cc_final: 0.8610 (tp30) REVERT: m 2017 GLU cc_start: 0.9061 (tp30) cc_final: 0.8523 (tp30) REVERT: n 2117 GLU cc_start: 0.9004 (mm-30) cc_final: 0.8622 (mm-30) REVERT: D 17 GLU cc_start: 0.9015 (tp30) cc_final: 0.8544 (tm-30) REVERT: o 117 GLU cc_start: 0.8795 (mm-30) cc_final: 0.8297 (mp0) REVERT: p 1006 GLU cc_start: 0.7879 (tm-30) cc_final: 0.7622 (tm-30) REVERT: p 1017 GLU cc_start: 0.9046 (tp30) cc_final: 0.8740 (tp30) REVERT: q 1117 GLU cc_start: 0.8893 (mm-30) cc_final: 0.8563 (mm-30) REVERT: r 2006 GLU cc_start: 0.8433 (tp30) cc_final: 0.8093 (tm-30) REVERT: r 2017 GLU cc_start: 0.9033 (tp30) cc_final: 0.8531 (tp30) REVERT: s 2117 GLU cc_start: 0.9115 (mm-30) cc_final: 0.8794 (mm-30) REVERT: E 6 GLU cc_start: 0.7737 (tm-30) cc_final: 0.7503 (tm-30) REVERT: E 17 GLU cc_start: 0.9058 (tp30) cc_final: 0.8463 (tm-30) REVERT: t 120 LYS cc_start: 0.9488 (tttt) cc_final: 0.9029 (ttpt) REVERT: t 124 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8405 (mm-30) REVERT: u 1006 GLU cc_start: 0.8839 (tp30) cc_final: 0.8467 (tp30) REVERT: u 1017 GLU cc_start: 0.9076 (tp30) cc_final: 0.8478 (tp30) REVERT: v 1117 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8699 (mm-30) REVERT: w 2017 GLU cc_start: 0.9079 (tp30) cc_final: 0.8523 (tp30) REVERT: F 17 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8492 (tp30) REVERT: y 117 GLU cc_start: 0.8926 (mm-30) cc_final: 0.8488 (mm-30) REVERT: y 119 LEU cc_start: 0.9555 (OUTLIER) cc_final: 0.9325 (mm) REVERT: 0 1117 GLU cc_start: 0.9101 (tp30) cc_final: 0.8870 (tp30) REVERT: 1 2006 GLU cc_start: 0.8407 (mm-30) cc_final: 0.7299 (mm-30) REVERT: G 17 GLU cc_start: 0.8921 (tp30) cc_final: 0.8538 (tp30) REVERT: 3 117 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8600 (mm-30) REVERT: 3 120 LYS cc_start: 0.9548 (tttt) cc_final: 0.8987 (ttpt) REVERT: 3 124 GLU cc_start: 0.9023 (mm-30) cc_final: 0.8665 (mm-30) REVERT: 4 1006 GLU cc_start: 0.8150 (tp30) cc_final: 0.7678 (tp30) REVERT: 4 1017 GLU cc_start: 0.9154 (tp30) cc_final: 0.8726 (tp30) REVERT: 5 1117 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8644 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9105 (tp30) cc_final: 0.8537 (tp30) REVERT: 7 2117 GLU cc_start: 0.8889 (mm-30) cc_final: 0.8573 (mm-30) REVERT: H 6 GLU cc_start: 0.8364 (tp30) cc_final: 0.7890 (tm-30) REVERT: H 17 GLU cc_start: 0.9004 (mm-30) cc_final: 0.8489 (tp30) REVERT: 8 117 GLU cc_start: 0.8928 (tp30) cc_final: 0.8695 (tp30) REVERT: 9 1017 GLU cc_start: 0.9059 (tp30) cc_final: 0.8639 (tp30) REVERT: BA 2006 GLU cc_start: 0.7915 (tm-30) cc_final: 0.6482 (tm-30) REVERT: BA 2010 ARG cc_start: 0.8672 (mmm-85) cc_final: 0.8245 (mpp80) REVERT: BA 2017 GLU cc_start: 0.9070 (tp30) cc_final: 0.8609 (tp30) REVERT: CA 2117 GLU cc_start: 0.8753 (mp0) cc_final: 0.8548 (mp0) REVERT: I 6 GLU cc_start: 0.8049 (tm-30) cc_final: 0.7255 (tm-30) REVERT: I 10 ARG cc_start: 0.8712 (mmm-85) cc_final: 0.8039 (tpp80) REVERT: I 15 TYR cc_start: 0.9513 (t80) cc_final: 0.9063 (t80) REVERT: I 17 GLU cc_start: 0.9061 (mm-30) cc_final: 0.8726 (tp30) REVERT: DA 117 GLU cc_start: 0.9131 (mm-30) cc_final: 0.8737 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9038 (tp30) cc_final: 0.8589 (tp30) REVERT: FA 1117 GLU cc_start: 0.9199 (mm-30) cc_final: 0.8778 (mm-30) REVERT: FA 1124 GLU cc_start: 0.9237 (mm-30) cc_final: 0.8790 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8296 (tp30) cc_final: 0.7921 (tm-30) REVERT: HA 2124 GLU cc_start: 0.9309 (tp30) cc_final: 0.9042 (mm-30) REVERT: J 6 GLU cc_start: 0.8130 (tm-30) cc_final: 0.7803 (tm-30) REVERT: J 12 LEU cc_start: 0.9705 (OUTLIER) cc_final: 0.9423 (mm) REVERT: IA 110 ARG cc_start: 0.9381 (mtt180) cc_final: 0.8985 (mmm-85) REVERT: IA 117 GLU cc_start: 0.8992 (mm-30) cc_final: 0.8696 (mm-30) REVERT: JA 1017 GLU cc_start: 0.9069 (tp30) cc_final: 0.8706 (tp30) REVERT: LA 2006 GLU cc_start: 0.8056 (tm-30) cc_final: 0.7733 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9151 (tp30) cc_final: 0.8702 (tp30) REVERT: LA 2024 GLU cc_start: 0.9163 (tp30) cc_final: 0.8893 (tp30) REVERT: MA 2117 GLU cc_start: 0.8964 (mm-30) cc_final: 0.8683 (mm-30) REVERT: K 17 GLU cc_start: 0.9070 (tp30) cc_final: 0.8727 (tp30) REVERT: OA 1006 GLU cc_start: 0.8699 (mm-30) cc_final: 0.8182 (tm-30) REVERT: OA 1010 ARG cc_start: 0.9103 (mmm-85) cc_final: 0.8697 (mmm-85) REVERT: OA 1017 GLU cc_start: 0.9122 (tp30) cc_final: 0.8714 (tp30) REVERT: PA 1106 GLU cc_start: 0.8609 (tm-30) cc_final: 0.7533 (tm-30) REVERT: PA 1110 ARG cc_start: 0.9435 (mtt180) cc_final: 0.9056 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8805 (mm-30) cc_final: 0.8398 (mm-30) REVERT: QA 2006 GLU cc_start: 0.7943 (tm-30) cc_final: 0.7575 (tm-30) REVERT: QA 2010 ARG cc_start: 0.8932 (mmm-85) cc_final: 0.8667 (mmm-85) REVERT: QA 2017 GLU cc_start: 0.9098 (tp30) cc_final: 0.8638 (tp30) REVERT: L 17 GLU cc_start: 0.8970 (mm-30) cc_final: 0.8492 (tp30) REVERT: L 24 GLU cc_start: 0.9075 (tm-30) cc_final: 0.8826 (tm-30) REVERT: SA 117 GLU cc_start: 0.9029 (mm-30) cc_final: 0.8559 (mm-30) REVERT: TA 1017 GLU cc_start: 0.9001 (tp30) cc_final: 0.8504 (tp30) REVERT: UA 1117 GLU cc_start: 0.9093 (mm-30) cc_final: 0.8779 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9412 (tttt) cc_final: 0.8735 (tptm) REVERT: UA 1124 GLU cc_start: 0.8829 (mm-30) cc_final: 0.8075 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9069 (tp30) cc_final: 0.8838 (tp30) REVERT: WA 2120 LYS cc_start: 0.9587 (tttt) cc_final: 0.8885 (ttpt) REVERT: WA 2124 GLU cc_start: 0.9154 (mm-30) cc_final: 0.8632 (mm-30) REVERT: M 17 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8801 (tp30) REVERT: XA 117 GLU cc_start: 0.9018 (mm-30) cc_final: 0.8640 (mm-30) REVERT: YA 1006 GLU cc_start: 0.8069 (tm-30) cc_final: 0.7004 (tm-30) REVERT: YA 1010 ARG cc_start: 0.8638 (OUTLIER) cc_final: 0.8150 (mtm-85) REVERT: YA 1017 GLU cc_start: 0.9163 (tp30) cc_final: 0.8741 (tp30) REVERT: ZA 1112 LEU cc_start: 0.9664 (OUTLIER) cc_final: 0.9441 (mm) REVERT: ZA 1117 GLU cc_start: 0.9104 (mm-30) cc_final: 0.8627 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9045 (tp30) cc_final: 0.8463 (tp30) REVERT: N 6 GLU cc_start: 0.8366 (tp30) cc_final: 0.7992 (tm-30) REVERT: N 17 GLU cc_start: 0.9177 (tp30) cc_final: 0.8850 (tp30) REVERT: cA 117 GLU cc_start: 0.8708 (mm-30) cc_final: 0.8411 (mm-30) REVERT: cA 124 GLU cc_start: 0.9257 (OUTLIER) cc_final: 0.9048 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8366 (tp30) cc_final: 0.7863 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8969 (mmm-85) cc_final: 0.8593 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9043 (tp30) cc_final: 0.8582 (tp30) REVERT: fA 2017 GLU cc_start: 0.9009 (tp30) cc_final: 0.8539 (tm-30) REVERT: gA 2117 GLU cc_start: 0.8789 (mm-30) cc_final: 0.8558 (mm-30) REVERT: O 6 GLU cc_start: 0.7763 (tm-30) cc_final: 0.7217 (tm-30) REVERT: O 10 ARG cc_start: 0.8926 (mmm-85) cc_final: 0.8610 (mmm-85) REVERT: O 17 GLU cc_start: 0.9013 (mm-30) cc_final: 0.8561 (tp30) REVERT: hA 117 GLU cc_start: 0.9094 (tp30) cc_final: 0.8797 (tp30) REVERT: iA 1006 GLU cc_start: 0.8674 (mm-30) cc_final: 0.7686 (mm-30) REVERT: jA 1117 GLU cc_start: 0.8983 (mm-30) cc_final: 0.8732 (mm-30) REVERT: kA 2006 GLU cc_start: 0.7913 (tm-30) cc_final: 0.7587 (tm-30) REVERT: lA 2106 GLU cc_start: 0.8558 (tm-30) cc_final: 0.8344 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8688 (mm-30) REVERT: P 6 GLU cc_start: 0.7924 (tm-30) cc_final: 0.7620 (tm-30) REVERT: P 17 GLU cc_start: 0.9008 (tp30) cc_final: 0.8794 (tp30) REVERT: mA 110 ARG cc_start: 0.9374 (mtt180) cc_final: 0.9023 (mmm-85) REVERT: mA 119 LEU cc_start: 0.9664 (OUTLIER) cc_final: 0.9422 (mm) REVERT: nA 1006 GLU cc_start: 0.8481 (mm-30) cc_final: 0.7668 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9049 (tp30) cc_final: 0.8621 (tp30) REVERT: qA 2117 GLU cc_start: 0.9088 (mm-30) cc_final: 0.8872 (mm-30) REVERT: Q 17 GLU cc_start: 0.9103 (mm-30) cc_final: 0.8660 (tp30) REVERT: sA 1017 GLU cc_start: 0.9067 (tp30) cc_final: 0.8682 (tp30) REVERT: tA 1101 GLN cc_start: 0.8816 (OUTLIER) cc_final: 0.8539 (tm-30) REVERT: tA 1117 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8759 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9070 (tp30) cc_final: 0.8685 (tp30) REVERT: vA 2117 GLU cc_start: 0.8931 (mm-30) cc_final: 0.8609 (mm-30) REVERT: R 6 GLU cc_start: 0.8274 (tp30) cc_final: 0.7925 (tm-30) REVERT: R 10 ARG cc_start: 0.9114 (mmm-85) cc_final: 0.8361 (mmm-85) REVERT: R 17 GLU cc_start: 0.9038 (tp30) cc_final: 0.8719 (tp30) REVERT: wA 117 GLU cc_start: 0.9027 (mm-30) cc_final: 0.8554 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8287 (tp30) cc_final: 0.7944 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8778 (mmm-85) cc_final: 0.8077 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8799 (tp30) REVERT: yA 1117 GLU cc_start: 0.9218 (mm-30) cc_final: 0.8913 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9100 (tp30) cc_final: 0.8656 (tp30) REVERT: 0A 2117 GLU cc_start: 0.9001 (mm-30) cc_final: 0.8671 (mm-30) REVERT: S 6 GLU cc_start: 0.8062 (tp30) cc_final: 0.7720 (tm-30) REVERT: S 17 GLU cc_start: 0.9089 (tp30) cc_final: 0.8619 (tp30) REVERT: 1A 117 GLU cc_start: 0.9114 (mm-30) cc_final: 0.8632 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8437 (tp30) cc_final: 0.8145 (tm-30) REVERT: 3A 1117 GLU cc_start: 0.9032 (mm-30) cc_final: 0.8624 (mm-30) REVERT: 4A 2017 GLU cc_start: 0.9091 (tp30) cc_final: 0.8697 (tp30) REVERT: 5A 2117 GLU cc_start: 0.9151 (mm-30) cc_final: 0.8899 (mm-30) REVERT: T 6 GLU cc_start: 0.8142 (tp30) cc_final: 0.7896 (tm-30) REVERT: 7A 1006 GLU cc_start: 0.8538 (mm-30) cc_final: 0.8111 (mm-30) REVERT: 8A 1117 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8800 (mm-30) REVERT: 8A 1124 GLU cc_start: 0.9208 (mm-30) cc_final: 0.8576 (mm-30) REVERT: 9A 2017 GLU cc_start: 0.9052 (tp30) cc_final: 0.8572 (tp30) REVERT: AB 2117 GLU cc_start: 0.9028 (mm-30) cc_final: 0.8670 (mm-30) REVERT: U 6 GLU cc_start: 0.8343 (tp30) cc_final: 0.7922 (tp30) REVERT: BB 110 ARG cc_start: 0.9274 (mtt180) cc_final: 0.9015 (mmm-85) REVERT: BB 117 GLU cc_start: 0.8931 (mm-30) cc_final: 0.8573 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8284 (tp30) cc_final: 0.8055 (tm-30) REVERT: CB 1017 GLU cc_start: 0.9054 (tp30) cc_final: 0.8719 (tp30) REVERT: CB 1024 GLU cc_start: 0.9029 (tm-30) cc_final: 0.8744 (tm-30) REVERT: EB 2017 GLU cc_start: 0.9008 (tp30) cc_final: 0.8583 (tp30) REVERT: FB 2117 GLU cc_start: 0.9048 (tp30) cc_final: 0.8824 (tp30) REVERT: V 6 GLU cc_start: 0.8408 (tp30) cc_final: 0.8043 (mm-30) REVERT: V 10 ARG cc_start: 0.8886 (OUTLIER) cc_final: 0.8525 (mtt-85) REVERT: V 17 GLU cc_start: 0.9021 (mm-30) cc_final: 0.8630 (tp30) REVERT: HB 1006 GLU cc_start: 0.7775 (tm-30) cc_final: 0.6675 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8564 (mmm-85) cc_final: 0.8257 (tpp80) REVERT: HB 1017 GLU cc_start: 0.9074 (tp30) cc_final: 0.8757 (tp30) REVERT: JB 2017 GLU cc_start: 0.8914 (tp30) cc_final: 0.8411 (tp30) REVERT: KB 2124 GLU cc_start: 0.9049 (mm-30) cc_final: 0.8704 (mm-30) REVERT: W 17 GLU cc_start: 0.9145 (tp30) cc_final: 0.8780 (tp30) REVERT: W 24 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8895 (tm-30) REVERT: LB 120 LYS cc_start: 0.9419 (tttt) cc_final: 0.8832 (tptm) REVERT: LB 124 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8312 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9079 (tp30) cc_final: 0.8442 (tp30) REVERT: NB 1124 GLU cc_start: 0.9389 (mm-30) cc_final: 0.9175 (mm-30) REVERT: OB 2006 GLU cc_start: 0.8034 (tp30) cc_final: 0.7767 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9147 (tp30) cc_final: 0.8697 (tp30) REVERT: PB 2117 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8584 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9308 (mm-30) cc_final: 0.9020 (mm-30) REVERT: X 17 GLU cc_start: 0.8858 (tm-30) cc_final: 0.8588 (tm-30) REVERT: RB 1006 GLU cc_start: 0.8403 (mm-30) cc_final: 0.7863 (tm-30) REVERT: RB 1017 GLU cc_start: 0.9000 (mm-30) cc_final: 0.8489 (tp30) REVERT: TB 2017 GLU cc_start: 0.8907 (tp30) cc_final: 0.8658 (tp30) REVERT: Y 17 GLU cc_start: 0.9060 (tp30) cc_final: 0.8706 (tp30) REVERT: VB 117 GLU cc_start: 0.8899 (tp30) cc_final: 0.8627 (tp30) REVERT: VB 120 LYS cc_start: 0.9567 (tttt) cc_final: 0.8740 (mmtt) REVERT: VB 124 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8478 (mm-30) REVERT: XB 1110 ARG cc_start: 0.9427 (mtt180) cc_final: 0.9219 (mmm-85) REVERT: ZB 2117 GLU cc_start: 0.8811 (mm-30) cc_final: 0.8485 (mm-30) outliers start: 240 outliers final: 212 residues processed: 1234 average time/residue: 0.6245 time to fit residues: 1201.9130 Evaluate side-chains 1333 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 220 poor density : 1113 time to evaluate : 5.133 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 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 a residue 1026 LEU Chi-restraints excluded: chain b residue 1118 ILE 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 B residue 18 ILE 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 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 C residue 18 ILE Chi-restraints excluded: chain C residue 25 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 2124 GLU 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 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 1018 ILE Chi-restraints excluded: chain u residue 1025 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain v residue 1119 LEU Chi-restraints excluded: chain w residue 2026 LEU Chi-restraints excluded: chain x residue 2112 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 y residue 119 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 2018 ILE Chi-restraints excluded: chain 1 residue 2019 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 18 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 2018 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 CA residue 2119 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 1025 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 1018 ILE Chi-restraints excluded: chain KA residue 1118 ILE Chi-restraints excluded: chain KA residue 1124 GLU 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 K residue 25 ILE Chi-restraints excluded: chain NA residue 117 GLU Chi-restraints excluded: chain NA residue 119 LEU 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 2025 ILE Chi-restraints excluded: chain L residue 25 ILE 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 WA residue 2111 ILE Chi-restraints excluded: chain M residue 18 ILE Chi-restraints excluded: chain M residue 19 LEU Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain YA residue 1010 ARG 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 N residue 18 ILE Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain cA residue 119 LEU Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1018 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain fA residue 2026 LEU 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 mA residue 119 LEU 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 Q residue 5 LEU 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 1101 GLN 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 yA residue 1112 LEU Chi-restraints excluded: chain zA residue 2004 ILE Chi-restraints excluded: chain zA residue 2018 ILE Chi-restraints excluded: chain S residue 18 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 2112 LEU Chi-restraints excluded: chain 5A residue 2119 LEU Chi-restraints excluded: chain T residue 18 ILE 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 18 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 112 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1018 ILE 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 10 ARG 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 JB residue 2026 LEU Chi-restraints excluded: chain W residue 12 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 X residue 4 ILE Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain RB residue 1018 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 2020 LYS Chi-restraints excluded: chain Y residue 4 ILE Chi-restraints excluded: chain Y residue 19 LEU 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=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 268 optimal weight: 7.9990 chunk 188 optimal weight: 4.9990 chunk 6 optimal weight: 9.9990 chunk 3 optimal weight: 8.9990 chunk 177 optimal weight: 0.9990 chunk 227 optimal weight: 1.9990 chunk 1 optimal weight: 4.9990 chunk 261 optimal weight: 0.9990 chunk 129 optimal weight: 3.9990 chunk 60 optimal weight: 3.9990 chunk 194 optimal weight: 8.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: IA 122 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3475 r_free = 0.3475 target = 0.060172 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3159 r_free = 0.3159 target = 0.048314 restraints weight = 131127.277| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3216 r_free = 0.3216 target = 0.050114 restraints weight = 64892.093| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.3250 r_free = 0.3250 target = 0.051275 restraints weight = 39678.328| |-----------------------------------------------------------------------------| r_work (final): 0.3250 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8594 moved from start: 0.5477 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= 0.173 Angle : 0.830 11.736 46350 Z= 0.433 Chirality : 0.038 0.310 5550 Planarity : 0.003 0.036 6000 Dihedral : 3.171 14.272 4800 Min Nonbonded Distance : 2.287 Molprobity Statistics. All-atom Clashscore : 12.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 7.33 % Allowed : 38.10 % Favored : 54.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 5.96 (0.10), residues: 4050 helix: 3.82 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.000 HISKB2122 TYR 0.038 0.002 TYRMB1015 ARG 0.006 0.000 ARG a1013 Details of bonding type rmsd hydrogen bonds : bond 0.03234 ( 3601) hydrogen bonds : angle 4.12296 (10803) covalent geometry : bond 0.00432 (34500) covalent geometry : angle 0.82995 (46350) =============================================================================== Job complete usr+sys time: 18570.16 seconds wall clock time: 323 minutes 49.32 seconds (19429.32 seconds total)