Starting phenix.real_space_refine on Tue Aug 26 06:02:16 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6wl7_21816/08_2025/6wl7_21816.cif Found real_map, /net/cci-nas-00/data/ceres_data/6wl7_21816/08_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_21816/08_2025/6wl7_21816.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6wl7_21816/08_2025/6wl7_21816.map" model { file = "/net/cci-nas-00/data/ceres_data/6wl7_21816/08_2025/6wl7_21816.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6wl7_21816/08_2025/6wl7_21816.cif" } resolution = 3.8 write_initial_geo_file = False refinement { macro_cycles = 10 } 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): 0.02s Monomer Library directory: "/net/cci-filer3/home/dcliebschner/04_cryoem/phenix-2.0-5787/lib/python3.9/site-packages/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: 7.39, per 1000 atoms: 0.22 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: 3.45 Conformation dependent library (CDL) restraints added in 1.4 seconds Enol-peptide restraints added in 715.3 nanoseconds 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: 0.83 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: 6.07 Time building geometry restraints manager: 4.29 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: 2.280 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.460 Check model and map are aligned: 0.120 Set scattering table: 0.090 Process input model: 29.000 Find NCS groups from input model: 0.810 Set up NCS constraints: 0.360 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:1.110 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 34.260 ------------------------------------------------------------------------------- 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 : 8.48 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. 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 ARG 0.003 0.001 ARG U 13 TYR 0.009 0.002 TYR R 15 HIS 0.003 0.001 HISiA1022 Details of bonding type rmsd covalent geometry : bond 0.00649 (34500) covalent geometry : angle 0.57979 (46350) hydrogen bonds : bond 0.06193 ( 3601) hydrogen bonds : angle 4.57015 (10803) *********************** 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 : 1.478 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: 0.2847 time to fit residues: 706.2647 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 : 1.461 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 197 optimal weight: 0.8980 chunk 215 optimal weight: 2.9990 chunk 20 optimal weight: 6.9990 chunk 132 optimal weight: 1.9990 chunk 261 optimal weight: 2.9990 chunk 248 optimal weight: 10.0000 chunk 207 optimal weight: 5.9990 chunk 155 optimal weight: 2.9990 chunk 244 optimal weight: 2.9990 chunk 183 optimal weight: 10.0000 chunk 298 optimal weight: 7.9990 overall best weight: 2.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** Z 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** b1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** d2101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** i2101 GLN j 101 GLN l1101 GLN n2101 GLN x2101 GLN 01101 GLN 8 101 GLN AA1101 GLN CA2101 GLN ** FA1101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** HA2101 GLN ** IA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA1101 GLN MA2101 GLN PA1101 GLN ** RA2101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 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 ** both conformations clash, **PLEASE CHECK MANUALLY** VB 101 GLN Total number of N/Q/H flips: 29 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3471 r_free = 0.3471 target = 0.060732 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 25)----------------| | r_work = 0.3133 r_free = 0.3133 target = 0.048579 restraints weight = 128020.934| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.050503 restraints weight = 63299.369| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 47)----------------| | r_work = 0.3235 r_free = 0.3235 target = 0.051903 restraints weight = 38970.442| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.3256 r_free = 0.3256 target = 0.052590 restraints weight = 27380.254| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.053100 restraints weight = 22465.291| |-----------------------------------------------------------------------------| r_work (final): 0.3275 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8534 moved from start: 0.3381 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= 0.129 Angle : 0.531 6.122 46350 Z= 0.280 Chirality : 0.034 0.124 5550 Planarity : 0.003 0.025 6000 Dihedral : 3.100 12.790 4800 Min Nonbonded Distance : 2.565 Molprobity Statistics. All-atom Clashscore : 9.85 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 4.41 % Allowed : 25.17 % Favored : 70.41 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 6.46 (0.10), residues: 4050 helix: 4.13 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.005 0.001 ARG Y 13 TYR 0.024 0.001 TYR a1015 HIS 0.002 0.000 HIS 3 122 Details of bonding type rmsd covalent geometry : bond 0.00305 (34500) covalent geometry : angle 0.53058 (46350) hydrogen bonds : bond 0.03075 ( 3601) hydrogen bonds : angle 3.63147 (10803) *********************** 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 1638 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 139 poor density : 1499 time to evaluate : 2.061 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 GLU cc_start: 0.8129 (tp30) cc_final: 0.7472 (tp30) REVERT: A 15 TYR cc_start: 0.9497 (t80) cc_final: 0.9215 (t80) REVERT: A 24 GLU cc_start: 0.8958 (tm-30) cc_final: 0.8521 (tm-30) REVERT: Z 119 LEU cc_start: 0.9533 (mt) cc_final: 0.9319 (mt) REVERT: Z 120 LYS cc_start: 0.9569 (tttt) cc_final: 0.9289 (ttpt) REVERT: a 1006 GLU cc_start: 0.8192 (tp30) cc_final: 0.7695 (tm-30) REVERT: a 1010 ARG cc_start: 0.8928 (mtt180) cc_final: 0.8569 (mtm-85) REVERT: b 1106 GLU cc_start: 0.8356 (tm-30) cc_final: 0.7905 (tm-30) REVERT: b 1110 ARG cc_start: 0.9296 (mtt180) cc_final: 0.8924 (mmm-85) REVERT: c 2006 GLU cc_start: 0.8083 (tp30) cc_final: 0.7809 (mm-30) REVERT: c 2017 GLU cc_start: 0.8977 (tp30) cc_final: 0.8506 (tm-30) REVERT: B 17 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8799 (tp30) REVERT: B 24 GLU cc_start: 0.9007 (tm-30) cc_final: 0.8681 (tm-30) REVERT: e 120 LYS cc_start: 0.9607 (tttt) cc_final: 0.9338 (tptm) REVERT: f 1006 GLU cc_start: 0.8054 (tp30) cc_final: 0.7464 (tm-30) REVERT: f 1010 ARG cc_start: 0.8822 (OUTLIER) cc_final: 0.7983 (mpp80) REVERT: f 1017 GLU cc_start: 0.9049 (tp30) cc_final: 0.8783 (tp30) REVERT: f 1024 GLU cc_start: 0.8952 (tm-30) cc_final: 0.8673 (tm-30) REVERT: h 2006 GLU cc_start: 0.8129 (tp30) cc_final: 0.7700 (tm-30) REVERT: h 2010 ARG cc_start: 0.8710 (mmm-85) cc_final: 0.7721 (mmm-85) REVERT: h 2015 TYR cc_start: 0.9470 (t80) cc_final: 0.9175 (t80) REVERT: h 2017 GLU cc_start: 0.9035 (tp30) cc_final: 0.8384 (tp30) REVERT: i 2117 GLU cc_start: 0.8644 (mm-30) cc_final: 0.8415 (mm-30) REVERT: C 6 GLU cc_start: 0.8240 (tm-30) cc_final: 0.7841 (tm-30) REVERT: C 15 TYR cc_start: 0.9476 (t80) cc_final: 0.9137 (t80) REVERT: C 17 GLU cc_start: 0.8955 (mm-30) cc_final: 0.8687 (tp30) REVERT: j 117 GLU cc_start: 0.8744 (mm-30) cc_final: 0.8432 (mm-30) REVERT: j 120 LYS cc_start: 0.9640 (tttt) cc_final: 0.9370 (tptm) REVERT: k 1006 GLU cc_start: 0.7896 (tm-30) cc_final: 0.7692 (tm-30) REVERT: k 1015 TYR cc_start: 0.9501 (t80) cc_final: 0.9264 (t80) REVERT: k 1017 GLU cc_start: 0.8933 (tp30) cc_final: 0.8613 (tp30) REVERT: k 1024 GLU cc_start: 0.8975 (tm-30) cc_final: 0.8608 (tm-30) REVERT: m 2006 GLU cc_start: 0.8059 (tp30) cc_final: 0.7060 (tp30) REVERT: m 2015 TYR cc_start: 0.9481 (t80) cc_final: 0.9278 (t80) REVERT: m 2017 GLU cc_start: 0.9045 (tp30) cc_final: 0.8486 (tp30) REVERT: o 119 LEU cc_start: 0.9593 (mt) cc_final: 0.9271 (mt) REVERT: p 1006 GLU cc_start: 0.8171 (tp30) cc_final: 0.7926 (tm-30) REVERT: p 1010 ARG cc_start: 0.8862 (mmm-85) cc_final: 0.8227 (mtt90) REVERT: p 1017 GLU cc_start: 0.9063 (tp30) cc_final: 0.8747 (tp30) REVERT: p 1019 LEU cc_start: 0.9443 (OUTLIER) cc_final: 0.9162 (mm) REVERT: q 1117 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8503 (mm-30) REVERT: r 2006 GLU cc_start: 0.8453 (tp30) cc_final: 0.8069 (tm-30) REVERT: r 2015 TYR cc_start: 0.9428 (t80) cc_final: 0.9106 (t80) REVERT: r 2017 GLU cc_start: 0.9067 (tp30) cc_final: 0.8593 (tp30) REVERT: s 2106 GLU cc_start: 0.8253 (tm-30) cc_final: 0.7398 (tm-30) REVERT: s 2110 ARG cc_start: 0.9426 (mtt180) cc_final: 0.9095 (mmm-85) REVERT: E 6 GLU cc_start: 0.8088 (tp30) cc_final: 0.7666 (tm-30) REVERT: t 117 GLU cc_start: 0.9093 (tp30) cc_final: 0.8735 (tp30) REVERT: t 120 LYS cc_start: 0.9522 (tttt) cc_final: 0.9151 (tptm) REVERT: u 1015 TYR cc_start: 0.9502 (t80) cc_final: 0.9181 (t80) REVERT: u 1017 GLU cc_start: 0.9106 (tp30) cc_final: 0.8748 (tp30) REVERT: v 1117 GLU cc_start: 0.8724 (mm-30) cc_final: 0.8441 (mm-30) REVERT: w 2017 GLU cc_start: 0.9066 (tp30) cc_final: 0.8547 (tp30) REVERT: F 6 GLU cc_start: 0.8193 (tp30) cc_final: 0.7945 (tm-30) REVERT: F 17 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8712 (tp30) REVERT: y 117 GLU cc_start: 0.8800 (mm-30) cc_final: 0.8434 (mm-30) REVERT: z 1006 GLU cc_start: 0.7930 (tp30) cc_final: 0.7411 (tm-30) REVERT: z 1010 ARG cc_start: 0.8803 (mmm-85) cc_final: 0.8408 (mmm-85) REVERT: 0 1117 GLU cc_start: 0.9102 (tp30) cc_final: 0.8801 (tp30) REVERT: 0 1120 LYS cc_start: 0.9651 (tttt) cc_final: 0.9450 (tptm) REVERT: 2 2106 GLU cc_start: 0.8232 (tm-30) cc_final: 0.7843 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9184 (mtt180) cc_final: 0.8841 (mmm-85) REVERT: G 6 GLU cc_start: 0.8258 (tp30) cc_final: 0.7860 (mm-30) REVERT: 3 117 GLU cc_start: 0.8623 (mm-30) cc_final: 0.8402 (mp0) REVERT: 3 120 LYS cc_start: 0.9475 (tttt) cc_final: 0.8683 (tptm) REVERT: 3 124 GLU cc_start: 0.8833 (mm-30) cc_final: 0.8029 (mm-30) REVERT: 4 1017 GLU cc_start: 0.9115 (tp30) cc_final: 0.8889 (tp30) REVERT: 4 1024 GLU cc_start: 0.9022 (tm-30) cc_final: 0.8778 (tm-30) REVERT: 6 2017 GLU cc_start: 0.9070 (tp30) cc_final: 0.8501 (tp30) REVERT: H 6 GLU cc_start: 0.8163 (tp30) cc_final: 0.7810 (tm-30) REVERT: H 10 ARG cc_start: 0.8768 (mmm-85) cc_final: 0.8492 (mtm-85) REVERT: H 17 GLU cc_start: 0.8959 (mm-30) cc_final: 0.8721 (tp30) REVERT: 8 117 GLU cc_start: 0.9025 (tp30) cc_final: 0.8701 (tp30) REVERT: 8 120 LYS cc_start: 0.9473 (tttt) cc_final: 0.9174 (ttpt) REVERT: 9 1006 GLU cc_start: 0.7975 (tp30) cc_final: 0.7730 (tm-30) REVERT: 9 1010 ARG cc_start: 0.8763 (mmm-85) cc_final: 0.8453 (mmm-85) REVERT: BA 2006 GLU cc_start: 0.8282 (tp30) cc_final: 0.7933 (tm-30) REVERT: BA 2017 GLU cc_start: 0.9087 (tp30) cc_final: 0.8536 (tp30) REVERT: CA 2117 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8509 (mm-30) REVERT: I 6 GLU cc_start: 0.7989 (tm-30) cc_final: 0.7675 (tm-30) REVERT: I 17 GLU cc_start: 0.9039 (mm-30) cc_final: 0.8769 (tp30) REVERT: I 24 GLU cc_start: 0.9066 (tm-30) cc_final: 0.8736 (tm-30) REVERT: DA 117 GLU cc_start: 0.8863 (mm-30) cc_final: 0.8604 (mm-30) REVERT: DA 120 LYS cc_start: 0.9658 (tttt) cc_final: 0.9436 (tppt) REVERT: EA 1015 TYR cc_start: 0.9457 (t80) cc_final: 0.9087 (t80) REVERT: EA 1017 GLU cc_start: 0.9009 (tp30) cc_final: 0.8660 (tp30) REVERT: FA 1117 GLU cc_start: 0.8750 (mm-30) cc_final: 0.8435 (mm-30) REVERT: FA 1120 LYS cc_start: 0.9624 (tttt) cc_final: 0.9388 (tptm) REVERT: GA 2006 GLU cc_start: 0.8324 (tp30) cc_final: 0.7768 (tp30) REVERT: GA 2017 GLU cc_start: 0.9133 (tp30) cc_final: 0.8760 (tp30) REVERT: J 6 GLU cc_start: 0.8317 (tp30) cc_final: 0.8001 (tp30) REVERT: J 17 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8656 (tp30) REVERT: IA 120 LYS cc_start: 0.9594 (tttt) cc_final: 0.9341 (tppp) REVERT: JA 1006 GLU cc_start: 0.8177 (tp30) cc_final: 0.7723 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9137 (tp30) cc_final: 0.8660 (tp30) REVERT: LA 2024 GLU cc_start: 0.9269 (tp30) cc_final: 0.9016 (tp30) REVERT: MA 2117 GLU cc_start: 0.8563 (mm-30) cc_final: 0.8318 (mm-30) REVERT: K 17 GLU cc_start: 0.9138 (tp30) cc_final: 0.8761 (tp30) REVERT: NA 120 LYS cc_start: 0.9635 (tttt) cc_final: 0.9378 (tptm) REVERT: OA 1017 GLU cc_start: 0.9137 (tp30) cc_final: 0.8698 (tp30) REVERT: PA 1108 ASP cc_start: 0.9174 (m-30) cc_final: 0.8899 (m-30) REVERT: QA 2006 GLU cc_start: 0.8297 (tp30) cc_final: 0.8067 (tm-30) REVERT: QA 2010 ARG cc_start: 0.9042 (mmm-85) cc_final: 0.8347 (mtm-85) REVERT: QA 2017 GLU cc_start: 0.9118 (tp30) cc_final: 0.8649 (tp30) REVERT: L 6 GLU cc_start: 0.7567 (tm-30) cc_final: 0.7317 (tm-30) REVERT: L 17 GLU cc_start: 0.8926 (mm-30) cc_final: 0.8593 (tp30) REVERT: SA 117 GLU cc_start: 0.8798 (mm-30) cc_final: 0.8436 (mm-30) REVERT: TA 1010 ARG cc_start: 0.8803 (mmm-85) cc_final: 0.8426 (mmm-85) REVERT: UA 1106 GLU cc_start: 0.8448 (tm-30) cc_final: 0.8221 (tm-30) REVERT: UA 1117 GLU cc_start: 0.8700 (mm-30) cc_final: 0.8496 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9605 (tttt) cc_final: 0.9405 (tptm) REVERT: VA 2017 GLU cc_start: 0.9074 (tp30) cc_final: 0.8440 (tp30) REVERT: WA 2120 LYS cc_start: 0.9619 (tttt) cc_final: 0.9266 (tppt) REVERT: XA 117 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8464 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9201 (tp30) cc_final: 0.8809 (tp30) REVERT: ZA 1117 GLU cc_start: 0.8820 (mm-30) cc_final: 0.8523 (mm-30) REVERT: aA 2006 GLU cc_start: 0.7603 (tm-30) cc_final: 0.7226 (tm-30) REVERT: aA 2010 ARG cc_start: 0.8533 (mtm-85) cc_final: 0.8047 (tpp80) REVERT: aA 2017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8477 (tp30) REVERT: N 6 GLU cc_start: 0.8288 (tp30) cc_final: 0.7845 (tm-30) REVERT: N 17 GLU cc_start: 0.9063 (tp30) cc_final: 0.8712 (tp30) REVERT: cA 117 GLU cc_start: 0.8669 (mm-30) cc_final: 0.8402 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8245 (tp30) cc_final: 0.7935 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8675 (mmm-85) cc_final: 0.8324 (mtt90) REVERT: dA 1024 GLU cc_start: 0.9092 (tm-30) cc_final: 0.8699 (tm-30) REVERT: fA 2006 GLU cc_start: 0.8179 (tp30) cc_final: 0.7942 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9103 (tp30) cc_final: 0.8700 (tp30) REVERT: gA 2117 GLU cc_start: 0.8509 (mm-30) cc_final: 0.8274 (mm-30) REVERT: O 6 GLU cc_start: 0.8310 (tp30) cc_final: 0.7980 (tm-30) REVERT: O 10 ARG cc_start: 0.9046 (mmm-85) cc_final: 0.8640 (mmm-85) REVERT: hA 117 GLU cc_start: 0.9103 (tp30) cc_final: 0.8693 (tp30) REVERT: hA 120 LYS cc_start: 0.9636 (tttt) cc_final: 0.9386 (tppt) REVERT: iA 1024 GLU cc_start: 0.8879 (tm-30) cc_final: 0.8648 (tp30) REVERT: jA 1117 GLU cc_start: 0.8764 (mm-30) cc_final: 0.8555 (mm-30) REVERT: kA 2017 GLU cc_start: 0.9104 (tp30) cc_final: 0.8514 (tp30) REVERT: lA 2106 GLU cc_start: 0.8535 (tm-30) cc_final: 0.8311 (tm-30) REVERT: P 6 GLU cc_start: 0.7880 (tm-30) cc_final: 0.7601 (tm-30) REVERT: P 15 TYR cc_start: 0.9450 (t80) cc_final: 0.9244 (t80) REVERT: P 17 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8758 (tp30) REVERT: oA 1120 LYS cc_start: 0.9606 (tttt) cc_final: 0.9383 (tppt) REVERT: pA 2006 GLU cc_start: 0.8259 (tp30) cc_final: 0.7880 (tm-30) REVERT: pA 2017 GLU cc_start: 0.9030 (tp30) cc_final: 0.8400 (tp30) REVERT: qA 2117 GLU cc_start: 0.8606 (mm-30) cc_final: 0.8309 (mm-30) REVERT: Q 6 GLU cc_start: 0.8043 (tm-30) cc_final: 0.7639 (tm-30) REVERT: Q 17 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8576 (tp30) REVERT: sA 1006 GLU cc_start: 0.8236 (tp30) cc_final: 0.7729 (tp30) REVERT: uA 2006 GLU cc_start: 0.8149 (tp30) cc_final: 0.7740 (tm-30) REVERT: uA 2017 GLU cc_start: 0.9185 (tp30) cc_final: 0.8811 (tp30) REVERT: vA 2117 GLU cc_start: 0.8550 (mm-30) cc_final: 0.8286 (mm-30) REVERT: R 6 GLU cc_start: 0.8217 (tp30) cc_final: 0.7936 (tm-30) REVERT: R 17 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8721 (tp30) REVERT: wA 117 GLU cc_start: 0.8687 (mm-30) cc_final: 0.8442 (mm-30) REVERT: wA 119 LEU cc_start: 0.9565 (mt) cc_final: 0.9359 (mt) REVERT: xA 1006 GLU cc_start: 0.8210 (tp30) cc_final: 0.7652 (tm-30) REVERT: xA 1017 GLU cc_start: 0.9055 (tp30) cc_final: 0.8811 (tp30) REVERT: xA 1024 GLU cc_start: 0.8993 (tm-30) cc_final: 0.8647 (tm-30) REVERT: zA 2006 GLU cc_start: 0.8090 (tp30) cc_final: 0.7850 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9051 (tp30) cc_final: 0.8665 (tp30) REVERT: 0A 2110 ARG cc_start: 0.9428 (mtt180) cc_final: 0.9197 (mtp180) REVERT: 0A 2117 GLU cc_start: 0.8748 (mm-30) cc_final: 0.8531 (mm-30) REVERT: S 6 GLU cc_start: 0.8352 (tp30) cc_final: 0.7912 (tm-30) REVERT: 3A 1117 GLU cc_start: 0.8699 (mm-30) cc_final: 0.8354 (mm-30) REVERT: 3A 1120 LYS cc_start: 0.9555 (tptm) cc_final: 0.9213 (tppt) REVERT: 4A 2006 GLU cc_start: 0.8259 (tp30) cc_final: 0.7843 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9085 (tp30) cc_final: 0.8577 (tp30) REVERT: 5A 2120 LYS cc_start: 0.9665 (tppp) cc_final: 0.9422 (tppt) REVERT: T 10 ARG cc_start: 0.8666 (mmm-85) cc_final: 0.8462 (mmm-85) REVERT: T 24 GLU cc_start: 0.8997 (tp30) cc_final: 0.8793 (tp30) REVERT: 7A 1006 GLU cc_start: 0.8026 (tp30) cc_final: 0.7279 (tp30) REVERT: 7A 1024 GLU cc_start: 0.9026 (tm-30) cc_final: 0.8723 (tm-30) REVERT: 8A 1108 ASP cc_start: 0.9341 (m-30) cc_final: 0.9101 (m-30) REVERT: 8A 1117 GLU cc_start: 0.8748 (mm-30) cc_final: 0.8541 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.8072 (tp30) cc_final: 0.7738 (tm-30) REVERT: 9A 2010 ARG cc_start: 0.8550 (mmm-85) cc_final: 0.7728 (mtm-85) REVERT: U 6 GLU cc_start: 0.8438 (tp30) cc_final: 0.8202 (mm-30) REVERT: U 24 GLU cc_start: 0.9126 (tm-30) cc_final: 0.8751 (tm-30) REVERT: CB 1006 GLU cc_start: 0.8398 (tp30) cc_final: 0.8007 (tm-30) REVERT: CB 1024 GLU cc_start: 0.9069 (tm-30) cc_final: 0.8695 (tm-30) REVERT: DB 1106 GLU cc_start: 0.8526 (tm-30) cc_final: 0.8314 (tm-30) REVERT: EB 2013 ARG cc_start: 0.8900 (ttm110) cc_final: 0.8672 (ttp-110) REVERT: EB 2017 GLU cc_start: 0.9014 (tp30) cc_final: 0.8583 (tp30) REVERT: FB 2117 GLU cc_start: 0.9147 (tp30) cc_final: 0.8761 (tp30) REVERT: V 6 GLU cc_start: 0.7921 (tp30) cc_final: 0.7468 (mm-30) REVERT: V 10 ARG cc_start: 0.8868 (OUTLIER) cc_final: 0.8557 (mtt-85) REVERT: V 17 GLU cc_start: 0.8987 (mm-30) cc_final: 0.8603 (tp30) REVERT: HB 1006 GLU cc_start: 0.7594 (tp30) cc_final: 0.7180 (tp30) REVERT: HB 1017 GLU cc_start: 0.9022 (tp30) cc_final: 0.8671 (tp30) REVERT: KB 2127 LYS cc_start: 0.8869 (ttpp) cc_final: 0.8606 (pttm) REVERT: W 17 GLU cc_start: 0.9154 (tp30) cc_final: 0.8881 (tp30) REVERT: W 24 GLU cc_start: 0.9050 (tm-30) cc_final: 0.8811 (tm-30) REVERT: LB 120 LYS cc_start: 0.9423 (tttt) cc_final: 0.8881 (tptm) REVERT: MB 1006 GLU cc_start: 0.8105 (tp30) cc_final: 0.7887 (tm-30) REVERT: MB 1010 ARG cc_start: 0.8839 (mtt180) cc_final: 0.8447 (mtt90) REVERT: OB 2006 GLU cc_start: 0.8174 (tp30) cc_final: 0.7862 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9165 (tp30) cc_final: 0.8685 (tp30) REVERT: X 6 GLU cc_start: 0.8289 (tp30) cc_final: 0.7665 (tm-30) REVERT: X 10 ARG cc_start: 0.8728 (mmm-85) cc_final: 0.7401 (mtm-85) REVERT: X 24 GLU cc_start: 0.8917 (tm-30) cc_final: 0.8509 (tm-30) REVERT: RB 1017 GLU cc_start: 0.8976 (mm-30) cc_final: 0.8543 (tp30) REVERT: RB 1024 GLU cc_start: 0.8902 (tm-30) cc_final: 0.8629 (tm-30) REVERT: VB 117 GLU cc_start: 0.9057 (tp30) cc_final: 0.8797 (tp30) REVERT: VB 120 LYS cc_start: 0.9527 (tttt) cc_final: 0.8946 (mmtt) REVERT: VB 124 GLU cc_start: 0.8458 (mm-30) cc_final: 0.8244 (mm-30) REVERT: YB 2015 TYR cc_start: 0.9458 (t80) cc_final: 0.9051 (t80) REVERT: ZB 2120 LYS cc_start: 0.9665 (tttt) cc_final: 0.9371 (mptt) outliers start: 139 outliers final: 83 residues processed: 1549 average time/residue: 0.2341 time to fit residues: 558.4627 Evaluate side-chains 1279 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 86 poor density : 1193 time to evaluate : 1.343 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 25 ILE 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 1010 ARG 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 t residue 118 ILE 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 0 residue 1101 GLN Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 2 residue 2118 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 2026 LEU Chi-restraints excluded: chain I residue 25 ILE Chi-restraints excluded: chain EA residue 1025 ILE Chi-restraints excluded: chain EA residue 1026 LEU Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain LA residue 2025 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain QA residue 2025 ILE Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain YA residue 1019 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain nA residue 1025 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain qA residue 2112 LEU Chi-restraints excluded: chain Q residue 5 LEU 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 T residue 25 ILE 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 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 IB residue 1118 ILE Chi-restraints excluded: chain JB residue 2026 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 YB residue 2025 ILE Chi-restraints excluded: chain ZB residue 2124 GLU Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 63 optimal weight: 9.9990 chunk 134 optimal weight: 3.9990 chunk 154 optimal weight: 0.8980 chunk 236 optimal weight: 0.9980 chunk 112 optimal weight: 7.9990 chunk 235 optimal weight: 10.0000 chunk 90 optimal weight: 10.0000 chunk 226 optimal weight: 0.9990 chunk 160 optimal weight: 1.9990 chunk 75 optimal weight: 5.9990 chunk 69 optimal weight: 4.9990 overall best weight: 1.7786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: b1101 GLN i2101 GLN n2101 GLN ** t 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 01101 GLN ** 22101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** NA 101 GLN lA2101 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 = 0.3477 r_free = 0.3477 target = 0.060598 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.3154 r_free = 0.3154 target = 0.048733 restraints weight = 130861.969| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.3214 r_free = 0.3214 target = 0.050675 restraints weight = 64028.862| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3248 r_free = 0.3248 target = 0.051850 restraints weight = 38870.608| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3276 r_free = 0.3276 target = 0.052838 restraints weight = 27800.503| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.3291 r_free = 0.3291 target = 0.053373 restraints weight = 21820.882| |-----------------------------------------------------------------------------| r_work (final): 0.3297 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8522 moved from start: 0.4256 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= 0.128 Angle : 0.555 5.865 46350 Z= 0.292 Chirality : 0.033 0.208 5550 Planarity : 0.003 0.057 6000 Dihedral : 3.070 12.087 4800 Min Nonbonded Distance : 2.499 Molprobity Statistics. All-atom Clashscore : 11.14 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 5.52 % Allowed : 31.62 % Favored : 62.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 7.04 (0.09), residues: 4050 helix: 4.49 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG B 10 TYR 0.026 0.002 TYR U 15 HIS 0.002 0.000 HIS 72122 Details of bonding type rmsd covalent geometry : bond 0.00312 (34500) covalent geometry : angle 0.55527 (46350) hydrogen bonds : bond 0.02759 ( 3601) hydrogen bonds : angle 3.54007 (10803) *********************** 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 1576 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 174 poor density : 1402 time to evaluate : 1.282 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 17 GLU cc_start: 0.8992 (tp30) cc_final: 0.8791 (tp30) REVERT: Z 119 LEU cc_start: 0.9542 (mt) cc_final: 0.9333 (mt) REVERT: Z 120 LYS cc_start: 0.9417 (tttt) cc_final: 0.9172 (ttpt) REVERT: a 1006 GLU cc_start: 0.8151 (tp30) cc_final: 0.7668 (tm-30) REVERT: a 1010 ARG cc_start: 0.9069 (mtt180) cc_final: 0.8781 (mmm-85) REVERT: b 1106 GLU cc_start: 0.8369 (tm-30) cc_final: 0.8108 (tm-30) REVERT: b 1110 ARG cc_start: 0.9280 (mtt180) cc_final: 0.9036 (mmm-85) REVERT: c 2017 GLU cc_start: 0.8958 (tp30) cc_final: 0.8508 (tm-30) REVERT: d 2117 GLU cc_start: 0.8598 (mm-30) cc_final: 0.8364 (mm-30) REVERT: B 6 GLU cc_start: 0.8280 (tm-30) cc_final: 0.7966 (tm-30) REVERT: B 17 GLU cc_start: 0.8958 (mm-30) cc_final: 0.8719 (tp30) REVERT: e 120 LYS cc_start: 0.9597 (tttt) cc_final: 0.9320 (tptm) REVERT: e 124 GLU cc_start: 0.9278 (mm-30) cc_final: 0.9001 (mm-30) REVERT: f 1006 GLU cc_start: 0.7986 (tp30) cc_final: 0.7744 (tm-30) REVERT: f 1017 GLU cc_start: 0.8995 (tp30) cc_final: 0.8698 (tp30) REVERT: h 2006 GLU cc_start: 0.8043 (tp30) cc_final: 0.7743 (tm-30) REVERT: h 2010 ARG cc_start: 0.8689 (mmm-85) cc_final: 0.8317 (tpp80) REVERT: h 2017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8444 (tp30) REVERT: i 2117 GLU cc_start: 0.8755 (mm-30) cc_final: 0.8461 (mm-30) REVERT: C 17 GLU cc_start: 0.8939 (mm-30) cc_final: 0.8693 (tp30) REVERT: j 117 GLU cc_start: 0.8798 (mm-30) cc_final: 0.8487 (mm-30) REVERT: j 120 LYS cc_start: 0.9629 (tttt) cc_final: 0.9184 (ttpt) REVERT: j 124 GLU cc_start: 0.9405 (mm-30) cc_final: 0.9185 (mm-30) REVERT: k 1006 GLU cc_start: 0.7868 (tm-30) cc_final: 0.7341 (tm-30) REVERT: k 1010 ARG cc_start: 0.8524 (mtt90) cc_final: 0.7502 (mtt90) REVERT: k 1015 TYR cc_start: 0.9504 (t80) cc_final: 0.9273 (t80) REVERT: k 1017 GLU cc_start: 0.8957 (tp30) cc_final: 0.8594 (tp30) REVERT: m 2006 GLU cc_start: 0.7666 (tp30) cc_final: 0.7067 (tp30) REVERT: m 2017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8484 (tp30) REVERT: n 2117 GLU cc_start: 0.8711 (mm-30) cc_final: 0.8445 (mm-30) REVERT: D 17 GLU cc_start: 0.8870 (tp30) cc_final: 0.8607 (tp30) REVERT: o 119 LEU cc_start: 0.9532 (mt) cc_final: 0.9328 (mt) REVERT: p 1006 GLU cc_start: 0.8144 (tp30) cc_final: 0.7881 (tm-30) REVERT: p 1010 ARG cc_start: 0.8801 (mmm-85) cc_final: 0.8272 (mtt90) REVERT: p 1017 GLU cc_start: 0.9053 (tp30) cc_final: 0.8700 (tp30) REVERT: q 1117 GLU cc_start: 0.8854 (mm-30) cc_final: 0.8589 (mm-30) REVERT: r 2006 GLU cc_start: 0.8312 (tp30) cc_final: 0.8085 (tm-30) REVERT: r 2010 ARG cc_start: 0.8648 (mmm-85) cc_final: 0.8405 (mtm-85) REVERT: r 2015 TYR cc_start: 0.9393 (t80) cc_final: 0.9058 (t80) REVERT: r 2017 GLU cc_start: 0.9004 (tp30) cc_final: 0.8647 (tm-30) REVERT: r 2019 LEU cc_start: 0.9421 (OUTLIER) cc_final: 0.9015 (mm) REVERT: s 2110 ARG cc_start: 0.9410 (mtt180) cc_final: 0.9190 (mtm-85) REVERT: s 2117 GLU cc_start: 0.8787 (mm-30) cc_final: 0.8572 (mm-30) REVERT: E 6 GLU cc_start: 0.7784 (tp30) cc_final: 0.7576 (tm-30) REVERT: t 117 GLU cc_start: 0.9023 (tp30) cc_final: 0.8662 (tp30) REVERT: t 120 LYS cc_start: 0.9560 (tttt) cc_final: 0.9184 (tptm) REVERT: t 124 GLU cc_start: 0.8642 (mm-30) cc_final: 0.8343 (mt-10) REVERT: u 1017 GLU cc_start: 0.9116 (tp30) cc_final: 0.8660 (tp30) REVERT: v 1117 GLU cc_start: 0.8881 (mm-30) cc_final: 0.8557 (mm-30) REVERT: w 2006 GLU cc_start: 0.8407 (mm-30) cc_final: 0.8006 (mm-30) REVERT: w 2017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8533 (tp30) REVERT: x 2117 GLU cc_start: 0.9073 (mm-30) cc_final: 0.8831 (mm-30) REVERT: F 17 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8650 (tp30) REVERT: y 117 GLU cc_start: 0.8846 (mm-30) cc_final: 0.8521 (mm-30) REVERT: z 1010 ARG cc_start: 0.8816 (mmm-85) cc_final: 0.8569 (mmm-85) REVERT: 0 1117 GLU cc_start: 0.9082 (tp30) cc_final: 0.8827 (tp30) REVERT: 0 1120 LYS cc_start: 0.9664 (tttt) cc_final: 0.9420 (tptm) REVERT: 2 2106 GLU cc_start: 0.8236 (tm-30) cc_final: 0.7760 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9132 (mtt180) cc_final: 0.8763 (mmm-85) REVERT: G 6 GLU cc_start: 0.8240 (tp30) cc_final: 0.7821 (mm-30) REVERT: G 17 GLU cc_start: 0.8968 (tp30) cc_final: 0.8702 (tp30) REVERT: 3 117 GLU cc_start: 0.8673 (mm-30) cc_final: 0.8265 (mm-30) REVERT: 3 120 LYS cc_start: 0.9529 (tttt) cc_final: 0.9011 (ttpt) REVERT: 3 124 GLU cc_start: 0.8826 (mm-30) cc_final: 0.8499 (mm-30) REVERT: 4 1017 GLU cc_start: 0.9184 (tp30) cc_final: 0.8889 (tp30) REVERT: 4 1024 GLU cc_start: 0.9092 (tm-30) cc_final: 0.8885 (tm-30) REVERT: 5 1117 GLU cc_start: 0.8615 (mm-30) cc_final: 0.8390 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9046 (tp30) cc_final: 0.8433 (tp30) REVERT: H 6 GLU cc_start: 0.8089 (tp30) cc_final: 0.7400 (tm-30) REVERT: H 10 ARG cc_start: 0.8722 (mmm-85) cc_final: 0.8091 (mtm-85) REVERT: H 17 GLU cc_start: 0.8925 (mm-30) cc_final: 0.8633 (tp30) REVERT: 8 117 GLU cc_start: 0.8944 (tp30) cc_final: 0.8644 (tp30) REVERT: 8 120 LYS cc_start: 0.9440 (tttt) cc_final: 0.9079 (ttpt) REVERT: 9 1006 GLU cc_start: 0.7867 (tp30) cc_final: 0.7586 (tm-30) REVERT: 9 1010 ARG cc_start: 0.8789 (mmm-85) cc_final: 0.8529 (mmm-85) REVERT: BA 2017 GLU cc_start: 0.9067 (tp30) cc_final: 0.8537 (tp30) REVERT: CA 2117 GLU cc_start: 0.8872 (mm-30) cc_final: 0.8653 (mm-30) REVERT: I 6 GLU cc_start: 0.7961 (tm-30) cc_final: 0.7607 (tm-30) REVERT: I 17 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8661 (tp30) REVERT: DA 117 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8661 (mm-30) REVERT: DA 120 LYS cc_start: 0.9643 (tttt) cc_final: 0.9387 (tppt) REVERT: EA 1015 TYR cc_start: 0.9420 (t80) cc_final: 0.9081 (t80) REVERT: EA 1017 GLU cc_start: 0.9094 (tp30) cc_final: 0.8686 (tp30) REVERT: FA 1117 GLU cc_start: 0.8878 (mm-30) cc_final: 0.8521 (mm-30) REVERT: FA 1120 LYS cc_start: 0.9621 (tttt) cc_final: 0.9389 (tptm) REVERT: GA 2006 GLU cc_start: 0.8267 (tp30) cc_final: 0.7746 (tp30) REVERT: GA 2017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8658 (tp30) REVERT: HA 2106 GLU cc_start: 0.8295 (tm-30) cc_final: 0.8000 (tm-30) REVERT: HA 2110 ARG cc_start: 0.9247 (mtt180) cc_final: 0.9047 (mmm-85) REVERT: HA 2120 LYS cc_start: 0.9601 (ttpt) cc_final: 0.8890 (ttpt) REVERT: J 6 GLU cc_start: 0.8301 (tp30) cc_final: 0.7672 (tm-30) REVERT: J 12 LEU cc_start: 0.9676 (OUTLIER) cc_final: 0.9448 (mm) REVERT: J 15 TYR cc_start: 0.9374 (t80) cc_final: 0.8980 (t80) REVERT: IA 120 LYS cc_start: 0.9585 (tttt) cc_final: 0.9349 (tppp) REVERT: JA 1006 GLU cc_start: 0.8033 (tp30) cc_final: 0.7642 (tm-30) REVERT: JA 1010 ARG cc_start: 0.8740 (mmm-85) cc_final: 0.7904 (mtm-85) REVERT: KA 1106 GLU cc_start: 0.8350 (tm-30) cc_final: 0.7993 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9111 (tp30) cc_final: 0.8609 (tp30) REVERT: LA 2024 GLU cc_start: 0.9231 (tp30) cc_final: 0.8976 (tp30) REVERT: MA 2117 GLU cc_start: 0.8729 (mm-30) cc_final: 0.8361 (mm-30) REVERT: K 17 GLU cc_start: 0.9117 (tp30) cc_final: 0.8741 (tp30) REVERT: NA 120 LYS cc_start: 0.9639 (tttt) cc_final: 0.9390 (tptm) REVERT: OA 1017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8618 (tp30) REVERT: PA 1106 GLU cc_start: 0.8438 (tm-30) cc_final: 0.7348 (tm-30) REVERT: PA 1108 ASP cc_start: 0.9141 (m-30) cc_final: 0.8908 (m-30) REVERT: PA 1110 ARG cc_start: 0.9445 (mtt180) cc_final: 0.9090 (mmm-85) REVERT: PA 1113 ARG cc_start: 0.8984 (mtt180) cc_final: 0.8746 (mtm-85) REVERT: PA 1117 GLU cc_start: 0.8620 (mm-30) cc_final: 0.8325 (mm-30) REVERT: QA 2006 GLU cc_start: 0.8245 (tp30) cc_final: 0.8008 (tm-30) REVERT: QA 2010 ARG cc_start: 0.8996 (mmm-85) cc_final: 0.8381 (mtm-85) REVERT: QA 2017 GLU cc_start: 0.9120 (tp30) cc_final: 0.8645 (tp30) REVERT: L 17 GLU cc_start: 0.8948 (mm-30) cc_final: 0.8615 (tp30) REVERT: SA 117 GLU cc_start: 0.8784 (mm-30) cc_final: 0.8408 (mm-30) REVERT: TA 1006 GLU cc_start: 0.7822 (tm-30) cc_final: 0.7557 (tm-30) REVERT: UA 1106 GLU cc_start: 0.8455 (tm-30) cc_final: 0.8253 (tm-30) REVERT: UA 1117 GLU cc_start: 0.8785 (mm-30) cc_final: 0.8496 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9643 (tttt) cc_final: 0.9430 (tptm) REVERT: VA 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8847 (tp30) REVERT: WA 2120 LYS cc_start: 0.9609 (tttt) cc_final: 0.9393 (tptm) REVERT: M 6 GLU cc_start: 0.7951 (tm-30) cc_final: 0.7235 (tm-30) REVERT: M 10 ARG cc_start: 0.8531 (mmm-85) cc_final: 0.8290 (mtm-85) REVERT: M 17 GLU cc_start: 0.9079 (tp30) cc_final: 0.8815 (tp30) REVERT: XA 117 GLU cc_start: 0.8794 (mm-30) cc_final: 0.8496 (mm-30) REVERT: XA 124 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8607 (mt-10) REVERT: YA 1017 GLU cc_start: 0.9204 (tp30) cc_final: 0.8668 (tp30) REVERT: ZA 1106 GLU cc_start: 0.8442 (tm-30) cc_final: 0.7456 (tm-30) REVERT: ZA 1110 ARG cc_start: 0.9371 (mtt180) cc_final: 0.8906 (mmm-85) REVERT: ZA 1113 ARG cc_start: 0.8957 (mtt180) cc_final: 0.8679 (mtm-85) REVERT: ZA 1117 GLU cc_start: 0.8913 (mm-30) cc_final: 0.8585 (mm-30) REVERT: aA 2006 GLU cc_start: 0.7526 (tm-30) cc_final: 0.7224 (tm-30) REVERT: aA 2017 GLU cc_start: 0.9109 (tp30) cc_final: 0.8434 (tp30) REVERT: N 6 GLU cc_start: 0.8245 (tp30) cc_final: 0.7870 (tm-30) REVERT: N 17 GLU cc_start: 0.9050 (tp30) cc_final: 0.8692 (tp30) REVERT: cA 117 GLU cc_start: 0.8831 (mm-30) cc_final: 0.8570 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8174 (tp30) cc_final: 0.7778 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8865 (mmm-85) cc_final: 0.8482 (mmm-85) REVERT: dA 1024 GLU cc_start: 0.9146 (tm-30) cc_final: 0.8728 (tm-30) REVERT: fA 2017 GLU cc_start: 0.9020 (tp30) cc_final: 0.8500 (tp30) REVERT: gA 2117 GLU cc_start: 0.8580 (mm-30) cc_final: 0.8271 (mm-30) REVERT: O 10 ARG cc_start: 0.9074 (mmm-85) cc_final: 0.8618 (mmm-85) REVERT: O 17 GLU cc_start: 0.9021 (tp30) cc_final: 0.8817 (tp30) REVERT: hA 117 GLU cc_start: 0.9038 (tp30) cc_final: 0.8757 (tp30) REVERT: iA 1024 GLU cc_start: 0.8947 (tm-30) cc_final: 0.8745 (tp30) REVERT: jA 1117 GLU cc_start: 0.8850 (mm-30) cc_final: 0.8564 (mm-30) REVERT: kA 2010 ARG cc_start: 0.8663 (mmm-85) cc_final: 0.8256 (mtm-85) REVERT: kA 2015 TYR cc_start: 0.9344 (t80) cc_final: 0.9139 (t80) REVERT: kA 2017 GLU cc_start: 0.9091 (tp30) cc_final: 0.8855 (tp30) REVERT: lA 2106 GLU cc_start: 0.8462 (tm-30) cc_final: 0.8253 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8700 (mm-30) cc_final: 0.8461 (mm-30) REVERT: lA 2125 ILE cc_start: 0.9342 (mt) cc_final: 0.9136 (pt) REVERT: P 6 GLU cc_start: 0.7849 (tm-30) cc_final: 0.7600 (tm-30) REVERT: P 17 GLU cc_start: 0.9023 (mm-30) cc_final: 0.8671 (tp30) REVERT: oA 1106 GLU cc_start: 0.8377 (tm-30) cc_final: 0.8140 (tm-30) REVERT: oA 1110 ARG cc_start: 0.9312 (mtt180) cc_final: 0.9054 (mtm-85) REVERT: oA 1120 LYS cc_start: 0.9613 (tttt) cc_final: 0.9387 (tppt) REVERT: pA 2006 GLU cc_start: 0.8223 (tp30) cc_final: 0.7892 (tm-30) REVERT: pA 2017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8544 (tp30) REVERT: qA 2117 GLU cc_start: 0.8648 (mm-30) cc_final: 0.8142 (mp0) REVERT: Q 17 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8599 (tp30) REVERT: rA 110 ARG cc_start: 0.9430 (mtt180) cc_final: 0.9106 (mtp180) REVERT: sA 1006 GLU cc_start: 0.8150 (tp30) cc_final: 0.7555 (tp30) REVERT: sA 1017 GLU cc_start: 0.9055 (tp30) cc_final: 0.8709 (tp30) REVERT: uA 2006 GLU cc_start: 0.7969 (tp30) cc_final: 0.7670 (tm-30) REVERT: uA 2017 GLU cc_start: 0.9168 (tp30) cc_final: 0.8704 (tp30) REVERT: vA 2117 GLU cc_start: 0.8658 (mm-30) cc_final: 0.8301 (mm-30) REVERT: R 6 GLU cc_start: 0.8159 (tp30) cc_final: 0.7871 (tm-30) REVERT: R 17 GLU cc_start: 0.8949 (mm-30) cc_final: 0.8647 (tp30) REVERT: wA 108 ASP cc_start: 0.9304 (m-30) cc_final: 0.9103 (m-30) REVERT: wA 117 GLU cc_start: 0.8749 (mm-30) cc_final: 0.8466 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8164 (tp30) cc_final: 0.7629 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8767 (mmm-85) cc_final: 0.8406 (mmm-85) REVERT: xA 1017 GLU cc_start: 0.9097 (tp30) cc_final: 0.8823 (tp30) REVERT: xA 1024 GLU cc_start: 0.8989 (tm-30) cc_final: 0.8608 (tm-30) REVERT: zA 2017 GLU cc_start: 0.9099 (tp30) cc_final: 0.8693 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8759 (mm-30) cc_final: 0.8523 (mm-30) REVERT: S 6 GLU cc_start: 0.8110 (tp30) cc_final: 0.7708 (tm-30) REVERT: 1A 117 GLU cc_start: 0.8872 (mm-30) cc_final: 0.8498 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8556 (tp30) cc_final: 0.8193 (tm-30) REVERT: 2A 1010 ARG cc_start: 0.8835 (mmm-85) cc_final: 0.8491 (tpp80) REVERT: 2A 1017 GLU cc_start: 0.9122 (tp30) cc_final: 0.8901 (tp30) REVERT: 3A 1117 GLU cc_start: 0.8847 (mm-30) cc_final: 0.8451 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8230 (tp30) cc_final: 0.7758 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9091 (tp30) cc_final: 0.8531 (tp30) REVERT: 5A 2120 LYS cc_start: 0.9665 (tppp) cc_final: 0.9415 (tppt) REVERT: T 6 GLU cc_start: 0.7542 (tm-30) cc_final: 0.7066 (tm-30) REVERT: 7A 1015 TYR cc_start: 0.9508 (t80) cc_final: 0.9234 (t80) REVERT: 7A 1024 GLU cc_start: 0.9053 (tm-30) cc_final: 0.8845 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.8796 (mm-30) cc_final: 0.8495 (mm-30) REVERT: 9A 2012 LEU cc_start: 0.9656 (OUTLIER) cc_final: 0.9456 (mm) REVERT: 9A 2017 GLU cc_start: 0.9036 (tp30) cc_final: 0.8779 (tp30) REVERT: U 6 GLU cc_start: 0.8402 (tp30) cc_final: 0.8191 (mm-30) REVERT: U 24 GLU cc_start: 0.9143 (tm-30) cc_final: 0.8710 (tm-30) REVERT: BB 117 GLU cc_start: 0.8572 (mm-30) cc_final: 0.8273 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8214 (tp30) cc_final: 0.7962 (tm-30) REVERT: CB 1024 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8695 (tm-30) REVERT: EB 2013 ARG cc_start: 0.8890 (ttm110) cc_final: 0.8648 (ttp-110) REVERT: EB 2017 GLU cc_start: 0.8992 (tp30) cc_final: 0.8553 (tp30) REVERT: FB 2106 GLU cc_start: 0.8274 (tm-30) cc_final: 0.8005 (tm-30) REVERT: FB 2117 GLU cc_start: 0.9117 (tp30) cc_final: 0.8773 (tp30) REVERT: V 6 GLU cc_start: 0.7986 (tp30) cc_final: 0.7754 (mm-30) REVERT: V 15 TYR cc_start: 0.9286 (t80) cc_final: 0.9079 (t80) REVERT: V 17 GLU cc_start: 0.8987 (mm-30) cc_final: 0.8606 (tp30) REVERT: HB 1006 GLU cc_start: 0.7797 (tp30) cc_final: 0.7291 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8693 (mmm-85) cc_final: 0.7458 (mtm-85) REVERT: HB 1017 GLU cc_start: 0.9037 (tp30) cc_final: 0.8653 (tp30) REVERT: JB 2006 GLU cc_start: 0.8008 (tm-30) cc_final: 0.7119 (tm-30) REVERT: W 17 GLU cc_start: 0.9187 (tp30) cc_final: 0.8886 (tp30) REVERT: W 24 GLU cc_start: 0.9083 (tm-30) cc_final: 0.8851 (tm-30) REVERT: LB 117 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8720 (mm-30) REVERT: LB 120 LYS cc_start: 0.9352 (tttt) cc_final: 0.8952 (ttpt) REVERT: LB 124 GLU cc_start: 0.8564 (mm-30) cc_final: 0.8254 (mm-30) REVERT: MB 1010 ARG cc_start: 0.8921 (mtt180) cc_final: 0.8646 (mtt90) REVERT: MB 1017 GLU cc_start: 0.9043 (tp30) cc_final: 0.8512 (tp30) REVERT: MB 1024 GLU cc_start: 0.9052 (tm-30) cc_final: 0.8450 (tm-30) REVERT: OB 2006 GLU cc_start: 0.8116 (tp30) cc_final: 0.7766 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8688 (tp30) REVERT: PB 2117 GLU cc_start: 0.8735 (OUTLIER) cc_final: 0.8427 (mm-30) REVERT: X 6 GLU cc_start: 0.8272 (tp30) cc_final: 0.7725 (tm-30) REVERT: X 10 ARG cc_start: 0.8727 (mmm-85) cc_final: 0.7576 (mtm-85) REVERT: X 17 GLU cc_start: 0.8923 (tp30) cc_final: 0.8701 (tp30) REVERT: X 24 GLU cc_start: 0.8976 (tm-30) cc_final: 0.8767 (tm-30) REVERT: RB 1006 GLU cc_start: 0.8324 (mm-30) cc_final: 0.7743 (tm-30) REVERT: RB 1010 ARG cc_start: 0.8760 (mmm-85) cc_final: 0.8354 (mtm-85) REVERT: RB 1017 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8389 (tp30) REVERT: RB 1024 GLU cc_start: 0.8988 (tm-30) cc_final: 0.8631 (tm-30) REVERT: SB 1106 GLU cc_start: 0.8382 (tm-30) cc_final: 0.8130 (tm-30) REVERT: SB 1110 ARG cc_start: 0.9226 (mtt180) cc_final: 0.8729 (tmt170) REVERT: UB 2117 GLU cc_start: 0.8607 (mm-30) cc_final: 0.8347 (mm-30) REVERT: VB 117 GLU cc_start: 0.9048 (tp30) cc_final: 0.8746 (tp30) REVERT: VB 120 LYS cc_start: 0.9567 (tttt) cc_final: 0.8927 (mmtt) REVERT: VB 124 GLU cc_start: 0.8525 (mm-30) cc_final: 0.8260 (mm-30) REVERT: WB 1024 GLU cc_start: 0.9120 (tm-30) cc_final: 0.8774 (tm-30) REVERT: ZB 2120 LYS cc_start: 0.9654 (tttt) cc_final: 0.9399 (mptt) outliers start: 174 outliers final: 110 residues processed: 1464 average time/residue: 0.2381 time to fit residues: 534.8993 Evaluate side-chains 1293 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 114 poor density : 1179 time to evaluate : 1.124 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain Z residue 112 LEU Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain h residue 2018 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 m residue 2025 ILE Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain n residue 2124 GLU 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 E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain v residue 1124 GLU Chi-restraints excluded: chain w residue 2018 ILE Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain y residue 112 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 2025 ILE Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain 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 26 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain JA residue 1026 LEU Chi-restraints excluded: chain LA residue 2018 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 1026 LEU Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain TA residue 1019 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain YA residue 1019 LEU Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1026 LEU 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 jA residue 1111 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1025 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain rA residue 118 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain S residue 19 LEU Chi-restraints excluded: chain S residue 26 LEU Chi-restraints excluded: chain 1A residue 118 ILE Chi-restraints excluded: chain 2A residue 1025 ILE Chi-restraints excluded: chain 2A residue 1026 LEU Chi-restraints excluded: chain 3A residue 1118 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 5A residue 2112 LEU Chi-restraints excluded: chain 5A residue 2124 GLU Chi-restraints excluded: chain T residue 25 ILE Chi-restraints excluded: chain 7A residue 1026 LEU 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 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 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 JB residue 2025 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 2026 LEU Chi-restraints excluded: chain PB residue 2111 ILE Chi-restraints excluded: chain PB residue 2117 GLU Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain X residue 25 ILE Chi-restraints excluded: chain Y residue 19 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: 7.9990 chunk 166 optimal weight: 4.9990 chunk 112 optimal weight: 0.6980 chunk 127 optimal weight: 8.9990 chunk 37 optimal weight: 9.9990 chunk 160 optimal weight: 8.9990 chunk 283 optimal weight: 7.9990 chunk 90 optimal weight: 5.9990 chunk 186 optimal weight: 9.9990 chunk 91 optimal weight: 5.9990 chunk 71 optimal weight: 10.0000 overall best weight: 5.1388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: i2101 GLN DA 101 GLN PA1101 GLN qA2101 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3411 r_free = 0.3411 target = 0.057701 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.3095 r_free = 0.3095 target = 0.046109 restraints weight = 134598.232| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.3151 r_free = 0.3151 target = 0.047820 restraints weight = 67213.297| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.3189 r_free = 0.3189 target = 0.049096 restraints weight = 41364.897| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3207 r_free = 0.3207 target = 0.049724 restraints weight = 29250.659| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 29)----------------| | r_work = 0.3223 r_free = 0.3223 target = 0.050303 restraints weight = 23884.788| |-----------------------------------------------------------------------------| r_work (final): 0.3227 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8618 moved from start: 0.4520 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 34500 Z= 0.199 Angle : 0.615 6.284 46350 Z= 0.329 Chirality : 0.035 0.149 5550 Planarity : 0.003 0.034 6000 Dihedral : 3.033 12.934 4800 Min Nonbonded Distance : 2.440 Molprobity Statistics. All-atom Clashscore : 12.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 8.83 % Allowed : 30.10 % Favored : 61.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 6.60 (0.10), residues: 4050 helix: 4.22 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.001 ARG c2010 TYR 0.031 0.002 TYRYA1015 HIS 0.002 0.000 HIS x2122 Details of bonding type rmsd covalent geometry : bond 0.00469 (34500) covalent geometry : angle 0.61511 (46350) hydrogen bonds : bond 0.03855 ( 3601) hydrogen bonds : angle 4.15780 (10803) *********************** 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 1499 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 278 poor density : 1221 time to evaluate : 1.453 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: 0.7801 (tm-30) cc_final: 0.7586 (tm-30) REVERT: A 17 GLU cc_start: 0.9006 (tp30) cc_final: 0.8764 (tp30) REVERT: A 20 LYS cc_start: 0.9504 (ttmm) cc_final: 0.9242 (ttmm) REVERT: Z 120 LYS cc_start: 0.9501 (tttt) cc_final: 0.9293 (ttpt) REVERT: Z 124 GLU cc_start: 0.8702 (mm-30) cc_final: 0.8287 (mp0) REVERT: a 1006 GLU cc_start: 0.8293 (tp30) cc_final: 0.7847 (tm-30) REVERT: a 1010 ARG cc_start: 0.9111 (mtt180) cc_final: 0.8792 (tpp80) REVERT: a 1017 GLU cc_start: 0.9087 (tp30) cc_final: 0.8881 (tp30) REVERT: c 2017 GLU cc_start: 0.9041 (tp30) cc_final: 0.8497 (tp30) REVERT: d 2117 GLU cc_start: 0.8734 (mm-30) cc_final: 0.8525 (mm-30) REVERT: e 117 GLU cc_start: 0.8847 (mm-30) cc_final: 0.8613 (mm-30) REVERT: e 120 LYS cc_start: 0.9579 (tttt) cc_final: 0.9364 (tptm) REVERT: f 1006 GLU cc_start: 0.8121 (tp30) cc_final: 0.7825 (tm-30) REVERT: f 1017 GLU cc_start: 0.9041 (tp30) cc_final: 0.8715 (tp30) REVERT: f 1024 GLU cc_start: 0.8978 (tm-30) cc_final: 0.8704 (tm-30) REVERT: h 2006 GLU cc_start: 0.8159 (tp30) cc_final: 0.7885 (tm-30) REVERT: h 2017 GLU cc_start: 0.9041 (tp30) cc_final: 0.8468 (tp30) REVERT: i 2117 GLU cc_start: 0.8843 (mm-30) cc_final: 0.8484 (mm-30) REVERT: C 17 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8655 (tp30) REVERT: j 117 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8551 (mm-30) REVERT: k 1006 GLU cc_start: 0.8080 (tm-30) cc_final: 0.7122 (tm-30) REVERT: k 1017 GLU cc_start: 0.9005 (tp30) cc_final: 0.8671 (tp30) REVERT: m 2017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8499 (tp30) REVERT: n 2117 GLU cc_start: 0.8824 (mm-30) cc_final: 0.8522 (mm-30) REVERT: D 6 GLU cc_start: 0.8522 (mm-30) cc_final: 0.7988 (mm-30) REVERT: D 17 GLU cc_start: 0.8981 (tp30) cc_final: 0.8574 (tp30) REVERT: o 119 LEU cc_start: 0.9576 (mt) cc_final: 0.9295 (mt) REVERT: p 1006 GLU cc_start: 0.8188 (tp30) cc_final: 0.7969 (tm-30) REVERT: p 1010 ARG cc_start: 0.8923 (mmm-85) cc_final: 0.8607 (tpp80) REVERT: p 1017 GLU cc_start: 0.9114 (tp30) cc_final: 0.8773 (tp30) REVERT: q 1117 GLU cc_start: 0.8877 (mm-30) cc_final: 0.8552 (mm-30) REVERT: r 2006 GLU cc_start: 0.8452 (tp30) cc_final: 0.8172 (tm-30) REVERT: r 2017 GLU cc_start: 0.9044 (tp30) cc_final: 0.8687 (tm-30) REVERT: r 2019 LEU cc_start: 0.9486 (OUTLIER) cc_final: 0.9049 (mm) REVERT: s 2117 GLU cc_start: 0.8944 (mm-30) cc_final: 0.8642 (mm-30) REVERT: E 6 GLU cc_start: 0.8121 (tp30) cc_final: 0.7791 (tm-30) REVERT: E 17 GLU cc_start: 0.9068 (tp30) cc_final: 0.8674 (tp30) REVERT: t 117 GLU cc_start: 0.9050 (tp30) cc_final: 0.8762 (tp30) REVERT: t 120 LYS cc_start: 0.9511 (tttt) cc_final: 0.9059 (ttpt) REVERT: t 124 GLU cc_start: 0.8828 (mm-30) cc_final: 0.8367 (mm-30) REVERT: u 1017 GLU cc_start: 0.9094 (tp30) cc_final: 0.8534 (tp30) REVERT: v 1110 ARG cc_start: 0.9384 (mtt180) cc_final: 0.9171 (mtm-85) REVERT: v 1117 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8670 (mm-30) REVERT: w 2006 GLU cc_start: 0.8371 (mm-30) cc_final: 0.8046 (mm-30) REVERT: w 2017 GLU cc_start: 0.9100 (tp30) cc_final: 0.8522 (tp30) REVERT: F 6 GLU cc_start: 0.7795 (tm-30) cc_final: 0.6460 (tm-30) REVERT: F 10 ARG cc_start: 0.8547 (mmm-85) cc_final: 0.8005 (mpp80) REVERT: F 17 GLU cc_start: 0.9044 (mm-30) cc_final: 0.8673 (tp30) REVERT: y 117 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8627 (mm-30) REVERT: z 1006 GLU cc_start: 0.7558 (tm-30) cc_final: 0.7327 (tm-30) REVERT: z 1024 GLU cc_start: 0.8953 (tm-30) cc_final: 0.8548 (tm-30) REVERT: 0 1117 GLU cc_start: 0.9067 (tp30) cc_final: 0.8818 (tp30) REVERT: 0 1120 LYS cc_start: 0.9627 (tttt) cc_final: 0.9419 (tptm) REVERT: 1 2012 LEU cc_start: 0.9728 (OUTLIER) cc_final: 0.9515 (mm) REVERT: 2 2106 GLU cc_start: 0.8221 (tm-30) cc_final: 0.7547 (tm-30) REVERT: 2 2110 ARG cc_start: 0.9138 (mtt180) cc_final: 0.8550 (mtt180) REVERT: G 17 GLU cc_start: 0.8954 (tp30) cc_final: 0.8537 (tp30) REVERT: 3 117 GLU cc_start: 0.8818 (mm-30) cc_final: 0.8407 (mm-30) REVERT: 3 120 LYS cc_start: 0.9534 (tttt) cc_final: 0.8988 (ttpt) REVERT: 3 124 GLU cc_start: 0.8916 (mm-30) cc_final: 0.8564 (mm-30) REVERT: 4 1017 GLU cc_start: 0.9173 (tp30) cc_final: 0.8797 (tp30) REVERT: 5 1117 GLU cc_start: 0.8776 (mm-30) cc_final: 0.8472 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9137 (tp30) cc_final: 0.8606 (tp30) REVERT: H 6 GLU cc_start: 0.8150 (tp30) cc_final: 0.7850 (tm-30) REVERT: H 17 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8599 (tp30) REVERT: 8 117 GLU cc_start: 0.8928 (tp30) cc_final: 0.8637 (tp30) REVERT: 8 120 LYS cc_start: 0.9398 (tttt) cc_final: 0.9095 (ttpt) REVERT: 8 124 GLU cc_start: 0.8820 (mm-30) cc_final: 0.8618 (mm-30) REVERT: 9 1006 GLU cc_start: 0.8025 (tp30) cc_final: 0.7783 (tm-30) REVERT: AA 1117 GLU cc_start: 0.8824 (mm-30) cc_final: 0.8323 (mm-30) REVERT: BA 2017 GLU cc_start: 0.9098 (tp30) cc_final: 0.8709 (tp30) REVERT: I 6 GLU cc_start: 0.8045 (tm-30) cc_final: 0.7766 (tm-30) REVERT: I 10 ARG cc_start: 0.8773 (mmm-85) cc_final: 0.7892 (mtm-85) REVERT: I 17 GLU cc_start: 0.9076 (mm-30) cc_final: 0.8794 (tp30) REVERT: DA 117 GLU cc_start: 0.9032 (mm-30) cc_final: 0.8672 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9043 (tp30) cc_final: 0.8605 (tp30) REVERT: FA 1117 GLU cc_start: 0.9034 (mm-30) cc_final: 0.8680 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8375 (tp30) cc_final: 0.7890 (tp30) REVERT: GA 2017 GLU cc_start: 0.9132 (tp30) cc_final: 0.8880 (tp30) REVERT: HA 2124 GLU cc_start: 0.8657 (mm-30) cc_final: 0.8345 (mm-30) REVERT: J 12 LEU cc_start: 0.9709 (OUTLIER) cc_final: 0.9426 (mm) REVERT: J 17 GLU cc_start: 0.9143 (tp30) cc_final: 0.8857 (tp30) REVERT: IA 120 LYS cc_start: 0.9592 (tttt) cc_final: 0.9333 (tppp) REVERT: JA 1006 GLU cc_start: 0.8154 (tp30) cc_final: 0.7853 (tm-30) REVERT: JA 1010 ARG cc_start: 0.8860 (mmm-85) cc_final: 0.8466 (mmm-85) REVERT: LA 2017 GLU cc_start: 0.9121 (tp30) cc_final: 0.8565 (tp30) REVERT: LA 2024 GLU cc_start: 0.9173 (tp30) cc_final: 0.8864 (tp30) REVERT: MA 2117 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8577 (mm-30) REVERT: K 17 GLU cc_start: 0.9121 (tp30) cc_final: 0.8741 (tp30) REVERT: NA 120 LYS cc_start: 0.9619 (tttt) cc_final: 0.9381 (tptm) REVERT: OA 1017 GLU cc_start: 0.9145 (tp30) cc_final: 0.8670 (tp30) REVERT: PA 1106 GLU cc_start: 0.8520 (tm-30) cc_final: 0.7497 (tm-30) REVERT: PA 1108 ASP cc_start: 0.9205 (m-30) cc_final: 0.8963 (m-30) REVERT: PA 1110 ARG cc_start: 0.9427 (mtt180) cc_final: 0.9071 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8808 (mm-30) cc_final: 0.8341 (mm-30) REVERT: QA 2006 GLU cc_start: 0.8383 (tp30) cc_final: 0.8140 (tm-30) REVERT: QA 2010 ARG cc_start: 0.9063 (mmm-85) cc_final: 0.8666 (tpp80) REVERT: QA 2017 GLU cc_start: 0.9164 (tp30) cc_final: 0.8714 (tp30) REVERT: L 13 ARG cc_start: 0.9112 (ttm110) cc_final: 0.8872 (ttp-110) REVERT: L 17 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8676 (tp30) REVERT: SA 117 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8436 (mm-30) REVERT: TA 1006 GLU cc_start: 0.8008 (tm-30) cc_final: 0.7755 (tm-30) REVERT: UA 1117 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8524 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9642 (tttt) cc_final: 0.9434 (tptm) REVERT: VA 2017 GLU cc_start: 0.9122 (tp30) cc_final: 0.8866 (tp30) REVERT: WA 2120 LYS cc_start: 0.9604 (tttt) cc_final: 0.9364 (tptm) REVERT: M 6 GLU cc_start: 0.8105 (tm-30) cc_final: 0.7855 (tm-30) REVERT: M 17 GLU cc_start: 0.9091 (tp30) cc_final: 0.8817 (tp30) REVERT: XA 117 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8632 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9174 (tp30) cc_final: 0.8656 (tp30) REVERT: ZA 1106 GLU cc_start: 0.8529 (tm-30) cc_final: 0.8288 (tm-30) REVERT: ZA 1117 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8586 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9104 (tp30) cc_final: 0.8462 (tp30) REVERT: N 6 GLU cc_start: 0.8348 (tp30) cc_final: 0.8000 (tm-30) REVERT: N 17 GLU cc_start: 0.9069 (tp30) cc_final: 0.8693 (tp30) REVERT: dA 1006 GLU cc_start: 0.8303 (tp30) cc_final: 0.7802 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8970 (mmm-85) cc_final: 0.8468 (mmm-85) REVERT: dA 1024 GLU cc_start: 0.9181 (tm-30) cc_final: 0.8812 (tm-30) REVERT: fA 2006 GLU cc_start: 0.8541 (mm-30) cc_final: 0.7902 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9092 (tp30) cc_final: 0.8609 (tp30) REVERT: gA 2117 GLU cc_start: 0.8757 (mm-30) cc_final: 0.8447 (mm-30) REVERT: O 6 GLU cc_start: 0.7804 (tm-30) cc_final: 0.7555 (tm-30) REVERT: O 17 GLU cc_start: 0.8995 (tp30) cc_final: 0.8746 (tp30) REVERT: hA 117 GLU cc_start: 0.9078 (tp30) cc_final: 0.8765 (tp30) REVERT: iA 1012 LEU cc_start: 0.9676 (OUTLIER) cc_final: 0.9439 (mm) REVERT: iA 1019 LEU cc_start: 0.9505 (mt) cc_final: 0.9284 (mt) REVERT: jA 1106 GLU cc_start: 0.8403 (tm-30) cc_final: 0.8088 (tm-30) REVERT: jA 1117 GLU cc_start: 0.8939 (mm-30) cc_final: 0.8631 (mm-30) REVERT: kA 2017 GLU cc_start: 0.9145 (tp30) cc_final: 0.8569 (tp30) REVERT: lA 2106 GLU cc_start: 0.8507 (tm-30) cc_final: 0.8280 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8856 (mm-30) cc_final: 0.8623 (mm-30) REVERT: P 6 GLU cc_start: 0.7982 (tm-30) cc_final: 0.7643 (tm-30) REVERT: P 17 GLU cc_start: 0.9091 (mm-30) cc_final: 0.8824 (tp30) REVERT: nA 1006 GLU cc_start: 0.8451 (mm-30) cc_final: 0.7974 (mm-30) REVERT: pA 2010 ARG cc_start: 0.8713 (mmm-85) cc_final: 0.8104 (tpp80) REVERT: pA 2017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8613 (tp30) REVERT: Q 17 GLU cc_start: 0.9085 (mm-30) cc_final: 0.8564 (tp30) REVERT: sA 1006 GLU cc_start: 0.8233 (tp30) cc_final: 0.7867 (tp30) REVERT: sA 1017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8694 (tp30) REVERT: uA 2017 GLU cc_start: 0.9114 (tp30) cc_final: 0.8694 (tp30) REVERT: vA 2117 GLU cc_start: 0.8833 (mm-30) cc_final: 0.8437 (mm-30) REVERT: R 10 ARG cc_start: 0.9148 (mmm-85) cc_final: 0.8524 (mmm-85) REVERT: R 17 GLU cc_start: 0.9079 (mm-30) cc_final: 0.8741 (tp30) REVERT: wA 117 GLU cc_start: 0.8809 (mm-30) cc_final: 0.8425 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8327 (tp30) cc_final: 0.7865 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8818 (mmm-85) cc_final: 0.8315 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9052 (tp30) cc_final: 0.8808 (tp30) REVERT: yA 1117 GLU cc_start: 0.8669 (mp0) cc_final: 0.8440 (mp0) REVERT: zA 2006 GLU cc_start: 0.8516 (mm-30) cc_final: 0.8172 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9170 (tp30) cc_final: 0.8740 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8894 (mm-30) cc_final: 0.8580 (mm-30) REVERT: S 6 GLU cc_start: 0.8207 (tp30) cc_final: 0.7785 (tm-30) REVERT: S 17 GLU cc_start: 0.9120 (tp30) cc_final: 0.8849 (tp30) REVERT: 1A 117 GLU cc_start: 0.9055 (mm-30) cc_final: 0.8635 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8556 (tp30) cc_final: 0.8187 (tm-30) REVERT: 2A 1017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8870 (tp30) REVERT: 3A 1117 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8526 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8384 (tp30) cc_final: 0.7991 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8646 (tp30) REVERT: T 6 GLU cc_start: 0.7806 (tm-30) cc_final: 0.7490 (tm-30) REVERT: 7A 1006 GLU cc_start: 0.8499 (mm-30) cc_final: 0.8170 (mm-30) REVERT: 7A 1024 GLU cc_start: 0.9093 (tm-30) cc_final: 0.8848 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8565 (mm-30) REVERT: 9A 2010 ARG cc_start: 0.8481 (mmm-85) cc_final: 0.8211 (tpp80) REVERT: U 6 GLU cc_start: 0.8433 (tp30) cc_final: 0.8134 (tm-30) REVERT: U 24 GLU cc_start: 0.9105 (tm-30) cc_final: 0.8584 (tm-30) REVERT: BB 117 GLU cc_start: 0.8751 (mm-30) cc_final: 0.8319 (mm-30) REVERT: CB 1006 GLU cc_start: 0.8310 (tp30) cc_final: 0.8086 (tm-30) REVERT: EB 2017 GLU cc_start: 0.9038 (tp30) cc_final: 0.8633 (tp30) REVERT: FB 2117 GLU cc_start: 0.9081 (tp30) cc_final: 0.8787 (tp30) REVERT: V 6 GLU cc_start: 0.8126 (tp30) cc_final: 0.7248 (mm-30) REVERT: V 10 ARG cc_start: 0.9050 (OUTLIER) cc_final: 0.8565 (mtt-85) REVERT: V 17 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8623 (tp30) REVERT: HB 1006 GLU cc_start: 0.7857 (tp30) cc_final: 0.7627 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8659 (mmm-85) cc_final: 0.8129 (tpp80) REVERT: IB 1117 GLU cc_start: 0.8900 (mm-30) cc_final: 0.8622 (mp0) REVERT: JB 2017 GLU cc_start: 0.8936 (tp30) cc_final: 0.8405 (tp30) REVERT: W 17 GLU cc_start: 0.9161 (tp30) cc_final: 0.8671 (tp30) REVERT: W 24 GLU cc_start: 0.9129 (tm-30) cc_final: 0.8836 (tm-30) REVERT: LB 117 GLU cc_start: 0.9046 (mm-30) cc_final: 0.8795 (mm-30) REVERT: LB 120 LYS cc_start: 0.9370 (tttt) cc_final: 0.8863 (tptm) REVERT: LB 124 GLU cc_start: 0.8748 (mm-30) cc_final: 0.7962 (mm-30) REVERT: MB 1006 GLU cc_start: 0.7793 (tm-30) cc_final: 0.7386 (tm-30) REVERT: MB 1017 GLU cc_start: 0.9058 (tp30) cc_final: 0.8411 (tp30) REVERT: NB 1120 LYS cc_start: 0.9635 (tppt) cc_final: 0.9263 (tppt) REVERT: OB 2006 GLU cc_start: 0.8189 (tp30) cc_final: 0.7804 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9180 (tp30) cc_final: 0.8708 (tp30) REVERT: PB 2117 GLU cc_start: 0.8755 (OUTLIER) cc_final: 0.8471 (mm-30) REVERT: X 6 GLU cc_start: 0.8376 (tp30) cc_final: 0.7919 (tm-30) REVERT: X 10 ARG cc_start: 0.8687 (mmm-85) cc_final: 0.7728 (mtm-85) REVERT: X 17 GLU cc_start: 0.8901 (tp30) cc_final: 0.8699 (tp30) REVERT: X 24 GLU cc_start: 0.8990 (tm-30) cc_final: 0.8601 (tm-30) REVERT: QB 117 GLU cc_start: 0.8696 (mm-30) cc_final: 0.8443 (mm-30) REVERT: RB 1006 GLU cc_start: 0.8363 (mm-30) cc_final: 0.7805 (tm-30) REVERT: RB 1017 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8483 (tp30) REVERT: SB 1106 GLU cc_start: 0.8457 (tm-30) cc_final: 0.8222 (tm-30) REVERT: SB 1110 ARG cc_start: 0.9253 (mtt180) cc_final: 0.8777 (tmt170) REVERT: TB 2017 GLU cc_start: 0.8852 (tp30) cc_final: 0.8625 (tp30) REVERT: UB 2117 GLU cc_start: 0.8757 (mm-30) cc_final: 0.8399 (mm-30) REVERT: VB 117 GLU cc_start: 0.9041 (tp30) cc_final: 0.8709 (tp30) REVERT: VB 120 LYS cc_start: 0.9549 (tttt) cc_final: 0.8833 (mmtt) REVERT: VB 124 GLU cc_start: 0.8650 (mm-30) cc_final: 0.8309 (mm-30) REVERT: WB 1024 GLU cc_start: 0.9177 (tm-30) cc_final: 0.8852 (tm-30) REVERT: ZB 2120 LYS cc_start: 0.9656 (tttt) cc_final: 0.9387 (mptt) outliers start: 278 outliers final: 193 residues processed: 1321 average time/residue: 0.2672 time to fit residues: 540.3439 Evaluate side-chains 1290 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 199 poor density : 1091 time to evaluate : 1.518 ------------------------------------------------------------------------------- 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 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 e residue 112 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 2018 ILE Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain C residue 18 ILE Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain C residue 26 LEU Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2112 LEU Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain o residue 118 ILE Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain r residue 2019 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 18 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain u residue 1018 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 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain y residue 112 LEU Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 5 residue 1118 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain H residue 18 ILE Chi-restraints excluded: chain BA residue 2005 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 1012 LEU Chi-restraints excluded: chain EA residue 1025 ILE Chi-restraints excluded: chain EA residue 1026 LEU Chi-restraints excluded: chain GA residue 2012 LEU Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 18 ILE 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 1018 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain OA residue 1026 LEU Chi-restraints excluded: chain PA residue 1119 LEU Chi-restraints excluded: chain PA residue 1124 GLU Chi-restraints excluded: chain QA residue 2025 ILE Chi-restraints excluded: chain L residue 12 LEU Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 25 ILE Chi-restraints excluded: chain YA residue 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 2018 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain cA residue 124 GLU 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 fA residue 2026 LEU Chi-restraints excluded: chain gA residue 2124 GLU Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain 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 1025 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 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 25 ILE Chi-restraints excluded: chain rA residue 118 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 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 xA residue 1025 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 2124 GLU Chi-restraints excluded: chain T residue 18 ILE Chi-restraints excluded: chain T residue 26 LEU Chi-restraints excluded: chain 7A residue 1025 ILE Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 9A residue 2018 ILE Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain BB residue 119 LEU Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain DB residue 1124 GLU Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain FB residue 2124 GLU Chi-restraints excluded: chain V residue 10 ARG Chi-restraints excluded: chain V residue 18 ILE Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 18 ILE 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 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 PB residue 2117 GLU 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 1025 ILE Chi-restraints excluded: chain TB residue 2018 ILE 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 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 1124 GLU Chi-restraints excluded: chain YB residue 2018 ILE Chi-restraints excluded: chain YB residue 2025 ILE Chi-restraints excluded: chain ZB residue 2112 LEU Chi-restraints excluded: chain ZB residue 2124 GLU Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 29 optimal weight: 3.9990 chunk 0 optimal weight: 10.0000 chunk 268 optimal weight: 10.0000 chunk 166 optimal weight: 9.9990 chunk 126 optimal weight: 0.9990 chunk 94 optimal weight: 9.9990 chunk 287 optimal weight: 3.9990 chunk 138 optimal weight: 7.9990 chunk 281 optimal weight: 3.9990 chunk 169 optimal weight: 7.9990 chunk 51 optimal weight: 8.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: e 101 GLN l1101 GLN y 101 GLN CA2101 GLN MA2101 GLN SA 101 GLN ZA1101 GLN oA1101 GLN rA 101 GLN 0A2101 GLN 8A1101 GLN Total number of N/Q/H flips: 11 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3423 r_free = 0.3423 target = 0.058527 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.3113 r_free = 0.3113 target = 0.046893 restraints weight = 134383.580| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.3169 r_free = 0.3169 target = 0.048623 restraints weight = 66435.173| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 29)----------------| | r_work = 0.3202 r_free = 0.3202 target = 0.049755 restraints weight = 40676.115| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.3230 r_free = 0.3230 target = 0.050804 restraints weight = 29081.854| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 27)----------------| | r_work = 0.3241 r_free = 0.3241 target = 0.051213 restraints weight = 22683.128| |-----------------------------------------------------------------------------| r_work (final): 0.3238 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8596 moved from start: 0.4769 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 34500 Z= 0.173 Angle : 0.617 6.847 46350 Z= 0.327 Chirality : 0.034 0.186 5550 Planarity : 0.003 0.026 6000 Dihedral : 3.032 13.071 4800 Min Nonbonded Distance : 2.422 Molprobity Statistics. All-atom Clashscore : 11.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 9.62 % Allowed : 30.22 % Favored : 60.16 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 6.60 (0.10), residues: 4050 helix: 4.22 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG m2010 TYR 0.025 0.002 TYRkA2015 HIS 0.003 0.000 HISKB2122 Details of bonding type rmsd covalent geometry : bond 0.00417 (34500) covalent geometry : angle 0.61728 (46350) hydrogen bonds : bond 0.03489 ( 3601) hydrogen bonds : angle 4.06737 (10803) *********************** 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 1517 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 303 poor density : 1214 time to evaluate : 1.493 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: 0.7823 (tm-30) cc_final: 0.7601 (tm-30) REVERT: A 17 GLU cc_start: 0.9063 (tp30) cc_final: 0.8784 (tp30) REVERT: Z 120 LYS cc_start: 0.9421 (tttt) cc_final: 0.9095 (ttpt) REVERT: Z 124 GLU cc_start: 0.8726 (mm-30) cc_final: 0.8452 (mm-30) REVERT: a 1006 GLU cc_start: 0.8314 (tp30) cc_final: 0.7850 (tm-30) REVERT: a 1010 ARG cc_start: 0.9083 (mtt180) cc_final: 0.8788 (mtm-85) REVERT: c 2017 GLU cc_start: 0.9056 (tp30) cc_final: 0.8548 (tp30) REVERT: e 117 GLU cc_start: 0.8933 (mm-30) cc_final: 0.8641 (mm-30) REVERT: e 120 LYS cc_start: 0.9583 (tttt) cc_final: 0.9356 (tptm) REVERT: f 1017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8494 (tp30) REVERT: h 2006 GLU cc_start: 0.8277 (tp30) cc_final: 0.7846 (tm-30) REVERT: h 2012 LEU cc_start: 0.9615 (OUTLIER) cc_final: 0.9413 (mm) REVERT: h 2017 GLU cc_start: 0.9035 (tp30) cc_final: 0.8464 (tp30) REVERT: i 2117 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8509 (mm-30) REVERT: C 17 GLU cc_start: 0.9011 (mm-30) cc_final: 0.8626 (tp30) REVERT: j 117 GLU cc_start: 0.8941 (mm-30) cc_final: 0.8647 (mm-30) REVERT: j 124 GLU cc_start: 0.9413 (mm-30) cc_final: 0.9124 (mm-30) REVERT: k 1017 GLU cc_start: 0.9015 (tp30) cc_final: 0.8672 (tp30) REVERT: m 2006 GLU cc_start: 0.7794 (tm-30) cc_final: 0.7180 (tm-30) REVERT: m 2010 ARG cc_start: 0.8442 (OUTLIER) cc_final: 0.7737 (mtm-85) REVERT: m 2017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8511 (tp30) REVERT: n 2117 GLU cc_start: 0.8837 (mm-30) cc_final: 0.8495 (mm-30) REVERT: D 17 GLU cc_start: 0.9004 (tp30) cc_final: 0.8592 (tp30) REVERT: o 117 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8752 (mm-30) REVERT: o 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9297 (mt) REVERT: p 1006 GLU cc_start: 0.8131 (tp30) cc_final: 0.7861 (tm-30) REVERT: p 1010 ARG cc_start: 0.8919 (mmm-85) cc_final: 0.8652 (tpp80) REVERT: p 1017 GLU cc_start: 0.9112 (tp30) cc_final: 0.8766 (tp30) REVERT: q 1117 GLU cc_start: 0.8897 (mm-30) cc_final: 0.8553 (mm-30) REVERT: r 2006 GLU cc_start: 0.8460 (tp30) cc_final: 0.8107 (tm-30) REVERT: r 2015 TYR cc_start: 0.9454 (t80) cc_final: 0.9043 (t80) REVERT: r 2017 GLU cc_start: 0.9070 (tp30) cc_final: 0.8693 (tm-30) REVERT: r 2019 LEU cc_start: 0.9450 (OUTLIER) cc_final: 0.8903 (mm) REVERT: s 2117 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8656 (mm-30) REVERT: E 6 GLU cc_start: 0.7926 (tp30) cc_final: 0.7556 (tm-30) REVERT: E 17 GLU cc_start: 0.9114 (tp30) cc_final: 0.8677 (tp30) REVERT: t 117 GLU cc_start: 0.9040 (tp30) cc_final: 0.8728 (tp30) REVERT: t 120 LYS cc_start: 0.9536 (tttt) cc_final: 0.9078 (ttpt) REVERT: t 124 GLU cc_start: 0.8852 (mm-30) cc_final: 0.8340 (mm-30) REVERT: u 1017 GLU cc_start: 0.9085 (tp30) cc_final: 0.8525 (tp30) REVERT: v 1117 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8682 (mm-30) REVERT: w 2006 GLU cc_start: 0.8471 (mm-30) cc_final: 0.7541 (mm-30) REVERT: w 2017 GLU cc_start: 0.9145 (tp30) cc_final: 0.8541 (tp30) REVERT: F 17 GLU cc_start: 0.9033 (mm-30) cc_final: 0.8603 (tp30) REVERT: y 117 GLU cc_start: 0.8979 (mm-30) cc_final: 0.8512 (mm-30) REVERT: 0 1117 GLU cc_start: 0.9083 (tp30) cc_final: 0.8845 (tp30) REVERT: 0 1120 LYS cc_start: 0.9629 (tttt) cc_final: 0.9423 (tptm) REVERT: 1 2012 LEU cc_start: 0.9717 (OUTLIER) cc_final: 0.9506 (mm) REVERT: G 17 GLU cc_start: 0.8954 (tp30) cc_final: 0.8519 (tp30) REVERT: 3 117 GLU cc_start: 0.8892 (mm-30) cc_final: 0.8514 (mm-30) REVERT: 3 120 LYS cc_start: 0.9550 (tttt) cc_final: 0.8980 (ttpt) REVERT: 3 124 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8558 (mm-30) REVERT: 4 1017 GLU cc_start: 0.9161 (tp30) cc_final: 0.8698 (tp30) REVERT: 5 1117 GLU cc_start: 0.8842 (mm-30) cc_final: 0.8542 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9144 (tp30) cc_final: 0.8557 (tp30) REVERT: H 6 GLU cc_start: 0.8227 (tp30) cc_final: 0.7917 (tm-30) REVERT: H 17 GLU cc_start: 0.9018 (mm-30) cc_final: 0.8544 (tp30) REVERT: 8 117 GLU cc_start: 0.8926 (tp30) cc_final: 0.8638 (tp30) REVERT: 8 120 LYS cc_start: 0.9434 (tttt) cc_final: 0.9047 (ttpt) REVERT: 8 124 GLU cc_start: 0.8837 (mm-30) cc_final: 0.8599 (mm-30) REVERT: 9 1006 GLU cc_start: 0.7924 (tp30) cc_final: 0.7628 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9093 (tp30) cc_final: 0.8678 (tp30) REVERT: AA 1117 GLU cc_start: 0.8835 (mm-30) cc_final: 0.8484 (mm-30) REVERT: BA 2017 GLU cc_start: 0.9111 (tp30) cc_final: 0.8689 (tp30) REVERT: I 6 GLU cc_start: 0.8029 (tm-30) cc_final: 0.7284 (tm-30) REVERT: I 10 ARG cc_start: 0.8762 (mmm-85) cc_final: 0.7975 (tpp80) REVERT: I 17 GLU cc_start: 0.9080 (mm-30) cc_final: 0.8763 (tp30) REVERT: DA 117 GLU cc_start: 0.9061 (mm-30) cc_final: 0.8684 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9050 (tp30) cc_final: 0.8592 (tp30) REVERT: FA 1117 GLU cc_start: 0.9077 (mm-30) cc_final: 0.8684 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8278 (tp30) cc_final: 0.7968 (tm-30) REVERT: GA 2017 GLU cc_start: 0.9126 (tp30) cc_final: 0.8863 (tp30) REVERT: HA 2120 LYS cc_start: 0.9375 (ttpt) cc_final: 0.8944 (ttpt) REVERT: HA 2124 GLU cc_start: 0.8601 (mm-30) cc_final: 0.8266 (mm-30) REVERT: J 12 LEU cc_start: 0.9672 (OUTLIER) cc_final: 0.9361 (mm) REVERT: J 17 GLU cc_start: 0.9139 (tp30) cc_final: 0.8909 (tp30) REVERT: IA 106 GLU cc_start: 0.8527 (tm-30) cc_final: 0.7520 (tm-30) REVERT: IA 110 ARG cc_start: 0.9351 (mtt180) cc_final: 0.9032 (mmm-85) REVERT: IA 120 LYS cc_start: 0.9590 (tttt) cc_final: 0.9346 (tppp) REVERT: JA 1010 ARG cc_start: 0.8865 (mmm-85) cc_final: 0.8554 (tpp80) REVERT: LA 2017 GLU cc_start: 0.9146 (tp30) cc_final: 0.8577 (tp30) REVERT: LA 2024 GLU cc_start: 0.9184 (tp30) cc_final: 0.8881 (tp30) REVERT: MA 2117 GLU cc_start: 0.8884 (mm-30) cc_final: 0.8624 (mm-30) REVERT: K 17 GLU cc_start: 0.9117 (tp30) cc_final: 0.8706 (tm-30) REVERT: NA 120 LYS cc_start: 0.9588 (tttt) cc_final: 0.9384 (tptm) REVERT: OA 1017 GLU cc_start: 0.9160 (tp30) cc_final: 0.8696 (tp30) REVERT: PA 1106 GLU cc_start: 0.8507 (tm-30) cc_final: 0.7436 (tm-30) REVERT: PA 1108 ASP cc_start: 0.9213 (m-30) cc_final: 0.8972 (m-30) REVERT: PA 1110 ARG cc_start: 0.9419 (mtt180) cc_final: 0.9043 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8764 (mm-30) cc_final: 0.8380 (mm-30) REVERT: QA 2010 ARG cc_start: 0.9093 (mmm-85) cc_final: 0.8743 (mmm-85) REVERT: QA 2017 GLU cc_start: 0.9170 (tp30) cc_final: 0.8723 (tp30) REVERT: L 13 ARG cc_start: 0.9116 (ttm110) cc_final: 0.8870 (ttp-110) REVERT: L 17 GLU cc_start: 0.8978 (mm-30) cc_final: 0.8552 (tp30) REVERT: SA 117 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8469 (mm-30) REVERT: TA 1006 GLU cc_start: 0.7946 (tm-30) cc_final: 0.7564 (tm-30) REVERT: UA 1117 GLU cc_start: 0.8882 (mm-30) cc_final: 0.8572 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9659 (tttt) cc_final: 0.9428 (tptm) REVERT: VA 2017 GLU cc_start: 0.9119 (tp30) cc_final: 0.8876 (tp30) REVERT: WA 2120 LYS cc_start: 0.9602 (tttt) cc_final: 0.9258 (tptm) REVERT: M 6 GLU cc_start: 0.8007 (tm-30) cc_final: 0.7798 (tm-30) REVERT: M 17 GLU cc_start: 0.9155 (tp30) cc_final: 0.8875 (tp30) REVERT: XA 117 GLU cc_start: 0.9029 (mm-30) cc_final: 0.8714 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9208 (tp30) cc_final: 0.8672 (tp30) REVERT: ZA 1117 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8568 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8478 (tp30) REVERT: N 6 GLU cc_start: 0.8325 (tp30) cc_final: 0.8010 (tm-30) REVERT: N 17 GLU cc_start: 0.9084 (tp30) cc_final: 0.8702 (tp30) REVERT: cA 117 GLU cc_start: 0.8830 (mm-30) cc_final: 0.8472 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8300 (tp30) cc_final: 0.7762 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8920 (mmm-85) cc_final: 0.8437 (mmm-85) REVERT: dA 1024 GLU cc_start: 0.9197 (tm-30) cc_final: 0.8815 (tm-30) REVERT: fA 2017 GLU cc_start: 0.9062 (tp30) cc_final: 0.8600 (tp30) REVERT: O 17 GLU cc_start: 0.9028 (tp30) cc_final: 0.8760 (tp30) REVERT: hA 117 GLU cc_start: 0.9077 (tp30) cc_final: 0.8783 (tp30) REVERT: iA 1012 LEU cc_start: 0.9649 (OUTLIER) cc_final: 0.9417 (mm) REVERT: jA 1117 GLU cc_start: 0.8947 (mm-30) cc_final: 0.8613 (mm-30) REVERT: lA 2106 GLU cc_start: 0.8484 (tm-30) cc_final: 0.8273 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8816 (mm-30) cc_final: 0.8505 (mm-30) REVERT: P 6 GLU cc_start: 0.7879 (tm-30) cc_final: 0.7634 (tm-30) REVERT: P 17 GLU cc_start: 0.9095 (mm-30) cc_final: 0.8847 (tp30) REVERT: nA 1006 GLU cc_start: 0.8445 (mm-30) cc_final: 0.8012 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9084 (tp30) cc_final: 0.8638 (tp30) REVERT: qA 2110 ARG cc_start: 0.9484 (mtt180) cc_final: 0.9260 (mmm-85) REVERT: Q 17 GLU cc_start: 0.9069 (mm-30) cc_final: 0.8559 (tp30) REVERT: rA 110 ARG cc_start: 0.9431 (mtt180) cc_final: 0.9204 (mmm-85) REVERT: sA 1006 GLU cc_start: 0.8209 (tp30) cc_final: 0.7785 (tp30) REVERT: sA 1017 GLU cc_start: 0.9050 (tp30) cc_final: 0.8698 (tp30) REVERT: uA 2017 GLU cc_start: 0.9123 (tp30) cc_final: 0.8691 (tp30) REVERT: vA 2117 GLU cc_start: 0.8899 (mm-30) cc_final: 0.8452 (mm-30) REVERT: R 6 GLU cc_start: 0.7826 (tm-30) cc_final: 0.7593 (tm-30) REVERT: R 17 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8740 (tp30) REVERT: wA 117 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8477 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8306 (tp30) cc_final: 0.7300 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8766 (mmm-85) cc_final: 0.7762 (mpp80) REVERT: xA 1017 GLU cc_start: 0.9067 (tp30) cc_final: 0.8775 (tp30) REVERT: yA 1117 GLU cc_start: 0.8648 (mp0) cc_final: 0.8441 (mp0) REVERT: yA 1124 GLU cc_start: 0.8892 (mm-30) cc_final: 0.8564 (mp0) REVERT: zA 2006 GLU cc_start: 0.8483 (mm-30) cc_final: 0.7686 (mm-30) REVERT: zA 2017 GLU cc_start: 0.9143 (tp30) cc_final: 0.8734 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8586 (mm-30) REVERT: S 6 GLU cc_start: 0.8127 (tp30) cc_final: 0.7764 (tm-30) REVERT: S 17 GLU cc_start: 0.9142 (tp30) cc_final: 0.8783 (tp30) REVERT: 1A 117 GLU cc_start: 0.9093 (mm-30) cc_final: 0.8630 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8470 (tp30) cc_final: 0.8136 (tm-30) REVERT: 2A 1017 GLU cc_start: 0.9131 (tp30) cc_final: 0.8826 (tp30) REVERT: 3A 1117 GLU cc_start: 0.8954 (mm-30) cc_final: 0.8527 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8303 (tp30) cc_final: 0.7893 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9113 (tp30) cc_final: 0.8676 (tp30) REVERT: 5A 2117 GLU cc_start: 0.9105 (mm-30) cc_final: 0.8841 (mm-30) REVERT: T 6 GLU cc_start: 0.7805 (tm-30) cc_final: 0.7512 (tm-30) REVERT: 7A 1006 GLU cc_start: 0.8527 (mm-30) cc_final: 0.7978 (mm-30) REVERT: 7A 1017 GLU cc_start: 0.9035 (tp30) cc_final: 0.8540 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.8975 (mm-30) cc_final: 0.8685 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.7774 (tm-30) cc_final: 0.6570 (tm-30) REVERT: 9A 2010 ARG cc_start: 0.8410 (mmm-85) cc_final: 0.7876 (mpp80) REVERT: U 6 GLU cc_start: 0.8448 (tp30) cc_final: 0.7884 (tp30) REVERT: U 24 GLU cc_start: 0.9106 (tm-30) cc_final: 0.8534 (tm-30) REVERT: BB 117 GLU cc_start: 0.8834 (mm-30) cc_final: 0.8466 (mm-30) REVERT: EB 2017 GLU cc_start: 0.9038 (tp30) cc_final: 0.8606 (tp30) REVERT: FB 2117 GLU cc_start: 0.9031 (tp30) cc_final: 0.8768 (tp30) REVERT: V 10 ARG cc_start: 0.9036 (OUTLIER) cc_final: 0.8524 (mtt-85) REVERT: V 17 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8650 (tp30) REVERT: HB 1006 GLU cc_start: 0.7823 (tp30) cc_final: 0.7492 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8670 (mmm-85) cc_final: 0.8038 (tpp80) REVERT: HB 1017 GLU cc_start: 0.9059 (tp30) cc_final: 0.8839 (tp30) REVERT: IB 1117 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8686 (mm-30) REVERT: JB 2017 GLU cc_start: 0.8960 (tp30) cc_final: 0.8363 (tp30) REVERT: W 17 GLU cc_start: 0.9177 (tp30) cc_final: 0.8637 (tp30) REVERT: W 24 GLU cc_start: 0.9140 (tm-30) cc_final: 0.8832 (tm-30) REVERT: LB 120 LYS cc_start: 0.9401 (tttt) cc_final: 0.8868 (tptm) REVERT: LB 124 GLU cc_start: 0.8793 (mm-30) cc_final: 0.7902 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9107 (tp30) cc_final: 0.8379 (tp30) REVERT: OB 2006 GLU cc_start: 0.8151 (tp30) cc_final: 0.7826 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9173 (tp30) cc_final: 0.8706 (tp30) REVERT: PB 2117 GLU cc_start: 0.8754 (OUTLIER) cc_final: 0.8451 (mm-30) REVERT: PB 2125 ILE cc_start: 0.9294 (mt) cc_final: 0.9021 (tt) REVERT: X 6 GLU cc_start: 0.8349 (tp30) cc_final: 0.7849 (tm-30) REVERT: X 12 LEU cc_start: 0.9705 (OUTLIER) cc_final: 0.9496 (mm) REVERT: X 17 GLU cc_start: 0.8937 (tp30) cc_final: 0.8656 (tp30) REVERT: X 24 GLU cc_start: 0.9040 (tm-30) cc_final: 0.8620 (tm-30) REVERT: QB 117 GLU cc_start: 0.8760 (mm-30) cc_final: 0.8437 (mm-30) REVERT: RB 1017 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8534 (tp30) REVERT: SB 1106 GLU cc_start: 0.8445 (tm-30) cc_final: 0.8218 (tm-30) REVERT: SB 1110 ARG cc_start: 0.9221 (mtt180) cc_final: 0.8768 (tmt170) REVERT: UB 2117 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8561 (mm-30) REVERT: VB 117 GLU cc_start: 0.9022 (tp30) cc_final: 0.8708 (tp30) REVERT: VB 120 LYS cc_start: 0.9572 (tttt) cc_final: 0.8812 (mmtt) REVERT: VB 124 GLU cc_start: 0.8701 (mm-30) cc_final: 0.8346 (mm-30) REVERT: ZB 2120 LYS cc_start: 0.9652 (tttt) cc_final: 0.9401 (mptt) outliers start: 303 outliers final: 216 residues processed: 1347 average time/residue: 0.2616 time to fit residues: 543.2498 Evaluate side-chains 1345 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 225 poor density : 1120 time to evaluate : 1.446 ------------------------------------------------------------------------------- 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 c residue 2026 LEU Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 12 LEU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2005 LEU Chi-restraints excluded: chain h residue 2012 LEU Chi-restraints excluded: chain h residue 2018 ILE Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain C residue 18 ILE Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain k residue 1025 ILE Chi-restraints excluded: chain m residue 2010 ARG Chi-restraints excluded: chain m residue 2018 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2112 LEU Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain o residue 118 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 q residue 1112 LEU Chi-restraints excluded: chain q residue 1119 LEU Chi-restraints excluded: chain r residue 2019 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 18 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain u residue 1018 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 112 LEU Chi-restraints excluded: chain z residue 1025 ILE Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 5 residue 1118 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain H residue 25 ILE Chi-restraints excluded: chain 9 residue 1018 ILE 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 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 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 18 ILE Chi-restraints excluded: chain J residue 25 ILE Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain JA residue 1026 LEU Chi-restraints excluded: chain KA residue 1118 ILE Chi-restraints excluded: chain LA residue 2004 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 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 2025 ILE Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain TA residue 1025 ILE 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 2018 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain eA residue 1124 GLU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain fA residue 2026 LEU Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1012 LEU Chi-restraints excluded: chain iA residue 1018 ILE Chi-restraints excluded: chain iA residue 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 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 25 ILE Chi-restraints excluded: chain rA residue 118 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 2025 ILE Chi-restraints excluded: chain vA residue 2118 ILE Chi-restraints excluded: chain R residue 25 ILE Chi-restraints excluded: chain xA residue 1025 ILE Chi-restraints excluded: chain zA residue 2004 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 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 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 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 111 ILE Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1018 ILE Chi-restraints excluded: chain CB residue 1019 LEU Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain DB residue 1124 GLU Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain FB residue 2124 GLU Chi-restraints excluded: chain V residue 10 ARG Chi-restraints excluded: chain V residue 18 ILE Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 18 ILE 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 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 2117 GLU Chi-restraints excluded: chain X residue 4 ILE Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain X residue 25 ILE Chi-restraints excluded: chain RB residue 1004 ILE Chi-restraints excluded: chain RB residue 1018 ILE Chi-restraints excluded: chain RB residue 1025 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 18 ILE Chi-restraints excluded: chain Y residue 19 LEU Chi-restraints excluded: chain Y residue 25 ILE Chi-restraints excluded: chain VB residue 101 GLN Chi-restraints excluded: chain VB residue 118 ILE Chi-restraints excluded: chain WB residue 1018 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2018 ILE Chi-restraints excluded: chain YB residue 2025 ILE Chi-restraints excluded: chain ZB residue 2112 LEU Chi-restraints excluded: chain ZB residue 2119 LEU Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 275 optimal weight: 10.0000 chunk 293 optimal weight: 3.9990 chunk 18 optimal weight: 10.0000 chunk 17 optimal weight: 1.9990 chunk 158 optimal weight: 5.9990 chunk 255 optimal weight: 10.0000 chunk 176 optimal weight: 10.0000 chunk 128 optimal weight: 6.9990 chunk 221 optimal weight: 5.9990 chunk 138 optimal weight: 5.9990 chunk 288 optimal weight: 5.9990 overall best weight: 4.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: j 101 GLN 8 101 GLN MA2122 HIS yA1122 HIS IB1101 GLN VB 122 HIS Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3415 r_free = 0.3415 target = 0.058177 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3103 r_free = 0.3103 target = 0.046560 restraints weight = 136419.824| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.3158 r_free = 0.3158 target = 0.048244 restraints weight = 67376.395| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.3194 r_free = 0.3194 target = 0.049474 restraints weight = 41671.396| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 25)----------------| | r_work = 0.3209 r_free = 0.3209 target = 0.050011 restraints weight = 29745.978| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 45)----------------| | r_work = 0.3232 r_free = 0.3232 target = 0.050872 restraints weight = 24916.528| |-----------------------------------------------------------------------------| r_work (final): 0.3234 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8604 moved from start: 0.4910 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.043 34500 Z= 0.192 Angle : 0.666 7.600 46350 Z= 0.351 Chirality : 0.035 0.199 5550 Planarity : 0.003 0.042 6000 Dihedral : 3.062 13.284 4800 Min Nonbonded Distance : 2.380 Molprobity Statistics. All-atom Clashscore : 12.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 9.81 % Allowed : 32.29 % Favored : 57.90 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 6.47 (0.10), residues: 4050 helix: 4.14 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG Y 13 TYR 0.025 0.002 TYRYB2015 HIS 0.002 0.000 HISyA1122 Details of bonding type rmsd covalent geometry : bond 0.00458 (34500) covalent geometry : angle 0.66595 (46350) hydrogen bonds : bond 0.03682 ( 3601) hydrogen bonds : angle 4.20540 (10803) *********************** 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 1479 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 309 poor density : 1170 time to evaluate : 1.401 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: 0.7804 (tm-30) cc_final: 0.7579 (tm-30) REVERT: A 17 GLU cc_start: 0.9074 (tp30) cc_final: 0.8801 (tp30) REVERT: Z 120 LYS cc_start: 0.9453 (tttt) cc_final: 0.9078 (ttpt) REVERT: Z 124 GLU cc_start: 0.8786 (mm-30) cc_final: 0.8483 (mm-30) REVERT: a 1006 GLU cc_start: 0.8290 (tp30) cc_final: 0.7850 (tm-30) REVERT: a 1010 ARG cc_start: 0.9140 (mtt180) cc_final: 0.8786 (tpp80) REVERT: a 1017 GLU cc_start: 0.9127 (tp30) cc_final: 0.8893 (tp30) REVERT: c 2017 GLU cc_start: 0.9066 (tp30) cc_final: 0.8549 (tm-30) REVERT: B 6 GLU cc_start: 0.8266 (tm-30) cc_final: 0.7600 (tm-30) REVERT: e 117 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8709 (mm-30) REVERT: e 120 LYS cc_start: 0.9572 (tttt) cc_final: 0.9351 (tptm) REVERT: f 1017 GLU cc_start: 0.9072 (tp30) cc_final: 0.8752 (tp30) REVERT: f 1024 GLU cc_start: 0.8976 (tm-30) cc_final: 0.8735 (tm-30) REVERT: h 2006 GLU cc_start: 0.8289 (tp30) cc_final: 0.7863 (tm-30) REVERT: h 2017 GLU cc_start: 0.9054 (tp30) cc_final: 0.8463 (tp30) REVERT: i 2117 GLU cc_start: 0.8927 (mm-30) cc_final: 0.8519 (mm-30) REVERT: C 17 GLU cc_start: 0.9046 (mm-30) cc_final: 0.8576 (tp30) REVERT: j 117 GLU cc_start: 0.8963 (mm-30) cc_final: 0.8607 (mm-30) REVERT: j 124 GLU cc_start: 0.9392 (mm-30) cc_final: 0.9112 (mm-30) REVERT: k 1017 GLU cc_start: 0.9039 (tp30) cc_final: 0.8705 (tp30) REVERT: m 2006 GLU cc_start: 0.7807 (tm-30) cc_final: 0.7474 (tm-30) REVERT: m 2010 ARG cc_start: 0.8427 (OUTLIER) cc_final: 0.7960 (mtm-85) REVERT: m 2017 GLU cc_start: 0.9112 (tp30) cc_final: 0.8556 (tp30) REVERT: n 2117 GLU cc_start: 0.8860 (mm-30) cc_final: 0.8495 (mm-30) REVERT: D 17 GLU cc_start: 0.9042 (tp30) cc_final: 0.8541 (tp30) REVERT: o 117 GLU cc_start: 0.9003 (mm-30) cc_final: 0.8744 (mm-30) REVERT: o 119 LEU cc_start: 0.9593 (mt) cc_final: 0.9331 (mt) REVERT: p 1006 GLU cc_start: 0.8076 (tp30) cc_final: 0.7814 (tm-30) REVERT: p 1010 ARG cc_start: 0.9119 (mmm-85) cc_final: 0.8409 (tpp80) REVERT: p 1017 GLU cc_start: 0.9129 (tp30) cc_final: 0.8776 (tp30) REVERT: q 1117 GLU cc_start: 0.8903 (mm-30) cc_final: 0.8555 (mm-30) REVERT: r 2006 GLU cc_start: 0.8482 (tp30) cc_final: 0.8138 (tm-30) REVERT: r 2017 GLU cc_start: 0.9077 (tp30) cc_final: 0.8705 (tm-30) REVERT: r 2019 LEU cc_start: 0.9459 (OUTLIER) cc_final: 0.9034 (mm) REVERT: s 2117 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8700 (mm-30) REVERT: E 6 GLU cc_start: 0.7948 (tp30) cc_final: 0.7571 (tm-30) REVERT: E 17 GLU cc_start: 0.9151 (tp30) cc_final: 0.8683 (tp30) REVERT: t 120 LYS cc_start: 0.9532 (tttt) cc_final: 0.9041 (ttpt) REVERT: t 124 GLU cc_start: 0.8806 (mm-30) cc_final: 0.8268 (mm-30) REVERT: u 1017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8526 (tp30) REVERT: v 1117 GLU cc_start: 0.9000 (mm-30) cc_final: 0.8708 (mm-30) REVERT: w 2006 GLU cc_start: 0.8458 (mm-30) cc_final: 0.7890 (mm-30) REVERT: w 2017 GLU cc_start: 0.9119 (tp30) cc_final: 0.8497 (tp30) REVERT: F 17 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8644 (tp30) REVERT: y 117 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8597 (mm-30) REVERT: 0 1117 GLU cc_start: 0.9080 (tp30) cc_final: 0.8833 (tp30) REVERT: 0 1120 LYS cc_start: 0.9618 (tttt) cc_final: 0.9411 (tptm) REVERT: 1 2012 LEU cc_start: 0.9724 (OUTLIER) cc_final: 0.9509 (mm) REVERT: G 17 GLU cc_start: 0.8966 (tp30) cc_final: 0.8521 (tp30) REVERT: 3 117 GLU cc_start: 0.8924 (mm-30) cc_final: 0.8526 (mm-30) REVERT: 3 120 LYS cc_start: 0.9557 (tttt) cc_final: 0.8978 (ttpt) REVERT: 3 124 GLU cc_start: 0.8965 (mm-30) cc_final: 0.8615 (mm-30) REVERT: 4 1017 GLU cc_start: 0.9171 (tp30) cc_final: 0.8683 (tp30) REVERT: 5 1117 GLU cc_start: 0.8896 (mm-30) cc_final: 0.8571 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9168 (tp30) cc_final: 0.8596 (tp30) REVERT: H 6 GLU cc_start: 0.8210 (tp30) cc_final: 0.7926 (tm-30) REVERT: H 17 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8533 (tp30) REVERT: 8 117 GLU cc_start: 0.8916 (tp30) cc_final: 0.8637 (tp30) REVERT: 8 120 LYS cc_start: 0.9463 (tttt) cc_final: 0.9029 (ttpt) REVERT: 8 124 GLU cc_start: 0.8888 (mm-30) cc_final: 0.8629 (mm-30) REVERT: 9 1006 GLU cc_start: 0.7943 (tp30) cc_final: 0.7677 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9124 (tp30) cc_final: 0.8692 (tp30) REVERT: AA 1117 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8515 (mm-30) REVERT: BA 2017 GLU cc_start: 0.9117 (tp30) cc_final: 0.8731 (tp30) REVERT: I 6 GLU cc_start: 0.8054 (tm-30) cc_final: 0.7763 (tm-30) REVERT: I 17 GLU cc_start: 0.9130 (mm-30) cc_final: 0.8796 (tp30) REVERT: DA 117 GLU cc_start: 0.9090 (mm-30) cc_final: 0.8674 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9079 (tp30) cc_final: 0.8637 (tp30) REVERT: FA 1117 GLU cc_start: 0.9138 (mm-30) cc_final: 0.8732 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8336 (tp30) cc_final: 0.8008 (tm-30) REVERT: GA 2017 GLU cc_start: 0.9144 (tp30) cc_final: 0.8851 (tp30) REVERT: HA 2124 GLU cc_start: 0.8643 (mm-30) cc_final: 0.8294 (mm-30) REVERT: J 12 LEU cc_start: 0.9682 (OUTLIER) cc_final: 0.9383 (mm) REVERT: J 17 GLU cc_start: 0.9156 (tp30) cc_final: 0.8904 (tp30) REVERT: IA 106 GLU cc_start: 0.8578 (tm-30) cc_final: 0.7540 (tm-30) REVERT: IA 110 ARG cc_start: 0.9371 (mtt180) cc_final: 0.9045 (mmm-85) REVERT: IA 120 LYS cc_start: 0.9577 (tttt) cc_final: 0.9348 (tppp) REVERT: JA 1006 GLU cc_start: 0.7776 (tm-30) cc_final: 0.7508 (tm-30) REVERT: LA 2006 GLU cc_start: 0.7775 (tm-30) cc_final: 0.7542 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9164 (tp30) cc_final: 0.8583 (tp30) REVERT: LA 2024 GLU cc_start: 0.9186 (tp30) cc_final: 0.8880 (tp30) REVERT: MA 2117 GLU cc_start: 0.8918 (mm-30) cc_final: 0.8638 (mm-30) REVERT: K 17 GLU cc_start: 0.9131 (tp30) cc_final: 0.8711 (tm-30) REVERT: NA 117 GLU cc_start: 0.8903 (mm-30) cc_final: 0.8695 (mm-30) REVERT: NA 120 LYS cc_start: 0.9598 (tttt) cc_final: 0.9372 (tptm) REVERT: OA 1006 GLU cc_start: 0.8719 (mm-30) cc_final: 0.8453 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9165 (tp30) cc_final: 0.8678 (tp30) REVERT: PA 1106 GLU cc_start: 0.8532 (tm-30) cc_final: 0.7496 (tm-30) REVERT: PA 1108 ASP cc_start: 0.9203 (m-30) cc_final: 0.8980 (m-30) REVERT: PA 1110 ARG cc_start: 0.9441 (mtt180) cc_final: 0.9043 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8777 (mm-30) cc_final: 0.8366 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9186 (tp30) cc_final: 0.8747 (tp30) REVERT: L 13 ARG cc_start: 0.9134 (ttm110) cc_final: 0.8875 (ttp-110) REVERT: L 17 GLU cc_start: 0.9011 (mm-30) cc_final: 0.8564 (tp30) REVERT: SA 117 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8480 (mm-30) REVERT: UA 1117 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8677 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9661 (tttt) cc_final: 0.9435 (tptm) REVERT: VA 2017 GLU cc_start: 0.9140 (tp30) cc_final: 0.8891 (tp30) REVERT: WA 2120 LYS cc_start: 0.9550 (tttt) cc_final: 0.9265 (tptm) REVERT: M 6 GLU cc_start: 0.8005 (tm-30) cc_final: 0.7786 (tm-30) REVERT: M 17 GLU cc_start: 0.9173 (tp30) cc_final: 0.8875 (tp30) REVERT: XA 117 GLU cc_start: 0.9036 (mm-30) cc_final: 0.8710 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9214 (tp30) cc_final: 0.8679 (tp30) REVERT: ZA 1117 GLU cc_start: 0.9059 (mm-30) cc_final: 0.8565 (mm-30) REVERT: aA 2006 GLU cc_start: 0.8053 (tm-30) cc_final: 0.7375 (tm-30) REVERT: aA 2010 ARG cc_start: 0.8893 (tpp80) cc_final: 0.8439 (mpp80) REVERT: aA 2017 GLU cc_start: 0.9095 (tp30) cc_final: 0.8463 (tp30) REVERT: N 6 GLU cc_start: 0.8341 (tp30) cc_final: 0.7969 (tm-30) REVERT: N 17 GLU cc_start: 0.9101 (tp30) cc_final: 0.8712 (tp30) REVERT: cA 117 GLU cc_start: 0.8810 (mm-30) cc_final: 0.8422 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8325 (tp30) cc_final: 0.7875 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8945 (mmm-85) cc_final: 0.8526 (mmm-85) REVERT: fA 2006 GLU cc_start: 0.8622 (mm-30) cc_final: 0.8401 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9102 (tp30) cc_final: 0.8669 (tp30) REVERT: O 17 GLU cc_start: 0.9029 (tp30) cc_final: 0.8748 (tp30) REVERT: hA 117 GLU cc_start: 0.9072 (tp30) cc_final: 0.8785 (tp30) REVERT: hA 124 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8657 (mm-30) REVERT: iA 1012 LEU cc_start: 0.9649 (OUTLIER) cc_final: 0.9409 (mm) REVERT: jA 1117 GLU cc_start: 0.8908 (mm-30) cc_final: 0.8592 (mm-30) REVERT: lA 2106 GLU cc_start: 0.8583 (tm-30) cc_final: 0.8372 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8529 (mm-30) REVERT: P 6 GLU cc_start: 0.7957 (tm-30) cc_final: 0.7595 (tm-30) REVERT: P 17 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8907 (tp30) REVERT: nA 1006 GLU cc_start: 0.8443 (mm-30) cc_final: 0.8237 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9098 (tp30) cc_final: 0.8664 (tp30) REVERT: qA 2106 GLU cc_start: 0.8563 (tm-30) cc_final: 0.8354 (tm-30) REVERT: qA 2117 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8854 (mm-30) REVERT: Q 17 GLU cc_start: 0.9126 (mm-30) cc_final: 0.8533 (tp30) REVERT: sA 1006 GLU cc_start: 0.8233 (tp30) cc_final: 0.7863 (tp30) REVERT: sA 1017 GLU cc_start: 0.9057 (tp30) cc_final: 0.8720 (tp30) REVERT: tA 1117 GLU cc_start: 0.8951 (mm-30) cc_final: 0.8711 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9107 (tp30) cc_final: 0.8680 (tp30) REVERT: vA 2117 GLU cc_start: 0.8976 (mm-30) cc_final: 0.8589 (mm-30) REVERT: R 6 GLU cc_start: 0.7941 (tm-30) cc_final: 0.7704 (tm-30) REVERT: R 17 GLU cc_start: 0.9080 (mm-30) cc_final: 0.8713 (tp30) REVERT: wA 117 GLU cc_start: 0.8946 (mm-30) cc_final: 0.8514 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8352 (tp30) cc_final: 0.7509 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8782 (mmm-85) cc_final: 0.7973 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9103 (tp30) cc_final: 0.8796 (tp30) REVERT: zA 2017 GLU cc_start: 0.9187 (tp30) cc_final: 0.8744 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8985 (mm-30) cc_final: 0.8700 (mm-30) REVERT: S 6 GLU cc_start: 0.8135 (tp30) cc_final: 0.7784 (tm-30) REVERT: S 17 GLU cc_start: 0.9158 (tp30) cc_final: 0.8783 (tp30) REVERT: 1A 117 GLU cc_start: 0.9122 (mm-30) cc_final: 0.8660 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8491 (tp30) cc_final: 0.8124 (tm-30) REVERT: 2A 1017 GLU cc_start: 0.9148 (tp30) cc_final: 0.8820 (tp30) REVERT: 3A 1117 GLU cc_start: 0.8940 (mm-30) cc_final: 0.8536 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8301 (tp30) cc_final: 0.7917 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9123 (tp30) cc_final: 0.8704 (tp30) REVERT: T 6 GLU cc_start: 0.7862 (tm-30) cc_final: 0.7443 (tm-30) REVERT: 6A 119 LEU cc_start: 0.9511 (OUTLIER) cc_final: 0.9282 (mm) REVERT: 7A 1017 GLU cc_start: 0.9059 (tp30) cc_final: 0.8532 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.8986 (mm-30) cc_final: 0.8668 (mm-30) REVERT: 9A 2006 GLU cc_start: 0.7830 (tm-30) cc_final: 0.7461 (tm-30) REVERT: U 6 GLU cc_start: 0.8473 (tp30) cc_final: 0.7931 (tp30) REVERT: BB 117 GLU cc_start: 0.8836 (mm-30) cc_final: 0.8514 (mm-30) REVERT: EB 2017 GLU cc_start: 0.9052 (tp30) cc_final: 0.8623 (tp30) REVERT: FB 2117 GLU cc_start: 0.9007 (tp30) cc_final: 0.8758 (tp30) REVERT: V 10 ARG cc_start: 0.9082 (OUTLIER) cc_final: 0.8593 (mtt-85) REVERT: V 17 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8684 (tp30) REVERT: HB 1017 GLU cc_start: 0.9076 (tp30) cc_final: 0.8815 (tp30) REVERT: IB 1117 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8687 (mm-30) REVERT: JB 2017 GLU cc_start: 0.8985 (tp30) cc_final: 0.8386 (tp30) REVERT: KB 2124 GLU cc_start: 0.9082 (mm-30) cc_final: 0.8756 (mm-30) REVERT: W 17 GLU cc_start: 0.9182 (tp30) cc_final: 0.8654 (tp30) REVERT: W 24 GLU cc_start: 0.9147 (tm-30) cc_final: 0.8829 (tm-30) REVERT: LB 120 LYS cc_start: 0.9391 (tttt) cc_final: 0.8834 (tptm) REVERT: LB 124 GLU cc_start: 0.8802 (mm-30) cc_final: 0.8023 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9156 (tp30) cc_final: 0.8423 (tp30) REVERT: OB 2006 GLU cc_start: 0.8149 (tp30) cc_final: 0.7831 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9187 (tp30) cc_final: 0.8712 (tp30) REVERT: PB 2117 GLU cc_start: 0.8793 (OUTLIER) cc_final: 0.8480 (mm-30) REVERT: X 6 GLU cc_start: 0.8417 (tp30) cc_final: 0.7981 (tm-30) REVERT: X 10 ARG cc_start: 0.8705 (mmm-85) cc_final: 0.8360 (tpp80) REVERT: X 12 LEU cc_start: 0.9715 (OUTLIER) cc_final: 0.9489 (mm) REVERT: X 17 GLU cc_start: 0.8942 (tp30) cc_final: 0.8684 (tp30) REVERT: X 24 GLU cc_start: 0.9070 (tm-30) cc_final: 0.8648 (tm-30) REVERT: QB 117 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8590 (mm-30) REVERT: RB 1017 GLU cc_start: 0.9018 (mm-30) cc_final: 0.8566 (tp30) REVERT: SB 1106 GLU cc_start: 0.8460 (tm-30) cc_final: 0.8232 (tm-30) REVERT: SB 1110 ARG cc_start: 0.9256 (mtt180) cc_final: 0.8836 (tmt170) REVERT: UB 2117 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8543 (mm-30) REVERT: Y 20 LYS cc_start: 0.9407 (ttmm) cc_final: 0.9182 (ttmm) REVERT: VB 117 GLU cc_start: 0.9042 (tp30) cc_final: 0.8719 (tp30) REVERT: VB 120 LYS cc_start: 0.9553 (tttt) cc_final: 0.8727 (mmtt) REVERT: VB 124 GLU cc_start: 0.8786 (mm-30) cc_final: 0.8412 (mm-30) REVERT: ZB 2120 LYS cc_start: 0.9657 (tttt) cc_final: 0.9451 (mptt) outliers start: 309 outliers final: 228 residues processed: 1293 average time/residue: 0.2598 time to fit residues: 515.5310 Evaluate side-chains 1329 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 237 poor density : 1092 time to evaluate : 1.446 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 ILE 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 c residue 2025 ILE Chi-restraints excluded: chain c residue 2026 LEU Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 12 LEU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 111 ILE Chi-restraints excluded: chain e residue 112 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 2018 ILE Chi-restraints excluded: chain h residue 2019 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 j residue 118 ILE Chi-restraints excluded: chain k residue 1018 ILE Chi-restraints excluded: chain k residue 1025 ILE Chi-restraints excluded: chain m residue 2010 ARG Chi-restraints excluded: chain m residue 2018 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2112 LEU Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 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 p residue 1025 ILE Chi-restraints excluded: chain q residue 1112 LEU Chi-restraints excluded: chain q residue 1119 LEU Chi-restraints excluded: chain r residue 2019 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 18 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 25 ILE Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain u residue 1018 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 112 LEU Chi-restraints excluded: chain z residue 1012 LEU Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 5 residue 1118 ILE Chi-restraints excluded: chain 6 residue 2018 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 118 ILE Chi-restraints excluded: chain 9 residue 1018 ILE 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 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 18 ILE Chi-restraints excluded: chain J residue 25 ILE Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain JA residue 1026 LEU 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 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 K residue 26 LEU Chi-restraints excluded: chain NA residue 118 ILE 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 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 1012 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 18 ILE 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 2018 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain eA residue 1124 GLU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain fA residue 2026 LEU Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1012 LEU Chi-restraints excluded: chain iA residue 1018 ILE Chi-restraints excluded: chain iA residue 1025 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 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 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 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 xA residue 1018 ILE Chi-restraints excluded: chain xA residue 1025 ILE Chi-restraints excluded: chain zA residue 2004 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 2018 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 4A residue 2026 LEU Chi-restraints excluded: chain 5A residue 2124 GLU Chi-restraints excluded: chain T residue 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 9A residue 2018 ILE Chi-restraints excluded: chain 9A residue 2026 LEU Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1018 ILE Chi-restraints excluded: chain CB residue 1019 LEU Chi-restraints excluded: chain CB residue 1025 ILE Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain DB residue 1124 GLU Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain FB residue 2124 GLU Chi-restraints excluded: chain V residue 10 ARG Chi-restraints excluded: chain V residue 18 ILE Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 18 ILE 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 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 2117 GLU Chi-restraints excluded: chain X residue 4 ILE Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain X residue 25 ILE Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain RB residue 1004 ILE 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 2018 ILE Chi-restraints excluded: chain TB residue 2025 ILE 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 VB residue 101 GLN Chi-restraints excluded: chain VB residue 118 ILE Chi-restraints excluded: chain WB residue 1018 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2018 ILE Chi-restraints excluded: chain YB residue 2025 ILE Chi-restraints excluded: chain ZB residue 2112 LEU Chi-restraints excluded: chain ZB residue 2119 LEU Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 144 optimal weight: 5.9990 chunk 146 optimal weight: 10.0000 chunk 240 optimal weight: 7.9990 chunk 263 optimal weight: 10.0000 chunk 201 optimal weight: 0.9990 chunk 0 optimal weight: 10.0000 chunk 109 optimal weight: 4.9990 chunk 2 optimal weight: 8.9990 chunk 57 optimal weight: 4.9990 chunk 49 optimal weight: 5.9990 chunk 14 optimal weight: 5.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: GB 101 GLN NB1101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3418 r_free = 0.3418 target = 0.058253 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.3110 r_free = 0.3110 target = 0.046748 restraints weight = 134345.870| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3164 r_free = 0.3164 target = 0.048403 restraints weight = 65939.429| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.3201 r_free = 0.3201 target = 0.049645 restraints weight = 40879.312| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 24)----------------| | r_work = 0.3217 r_free = 0.3217 target = 0.050189 restraints weight = 28861.655| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 43)----------------| | r_work = 0.3239 r_free = 0.3239 target = 0.051067 restraints weight = 24029.709| |-----------------------------------------------------------------------------| r_work (final): 0.3243 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8604 moved from start: 0.5030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.044 34500 Z= 0.190 Angle : 0.699 9.597 46350 Z= 0.367 Chirality : 0.036 0.278 5550 Planarity : 0.003 0.035 6000 Dihedral : 3.092 18.369 4800 Min Nonbonded Distance : 2.332 Molprobity Statistics. All-atom Clashscore : 11.84 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 9.17 % Allowed : 33.75 % Favored : 57.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 6.41 (0.10), residues: 4050 helix: 4.10 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.006 0.000 ARG m2010 TYR 0.029 0.002 TYR k1015 HIS 0.002 0.000 HISyA1122 Details of bonding type rmsd covalent geometry : bond 0.00456 (34500) covalent geometry : angle 0.69911 (46350) hydrogen bonds : bond 0.03637 ( 3601) hydrogen bonds : angle 4.22867 (10803) *********************** 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 1456 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 289 poor density : 1167 time to evaluate : 1.441 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 GLU cc_start: 0.7797 (tm-30) cc_final: 0.7566 (tm-30) REVERT: A 17 GLU cc_start: 0.9064 (tp30) cc_final: 0.8800 (tp30) REVERT: Z 120 LYS cc_start: 0.9462 (tttt) cc_final: 0.9211 (ttpt) REVERT: a 1006 GLU cc_start: 0.8239 (tp30) cc_final: 0.7831 (tm-30) REVERT: a 1010 ARG cc_start: 0.9121 (mtt180) cc_final: 0.8777 (tpp80) REVERT: a 1017 GLU cc_start: 0.9132 (tp30) cc_final: 0.8868 (tp30) REVERT: c 2017 GLU cc_start: 0.9049 (tp30) cc_final: 0.8539 (tm-30) REVERT: e 117 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8706 (mm-30) REVERT: e 120 LYS cc_start: 0.9558 (tttt) cc_final: 0.9350 (tptm) REVERT: f 1017 GLU cc_start: 0.9063 (tp30) cc_final: 0.8748 (tp30) REVERT: h 2006 GLU cc_start: 0.8270 (tp30) cc_final: 0.7820 (tm-30) REVERT: h 2017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8462 (tp30) REVERT: i 2117 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8466 (mm-30) REVERT: C 17 GLU cc_start: 0.9043 (mm-30) cc_final: 0.8574 (tp30) REVERT: j 117 GLU cc_start: 0.8935 (mm-30) cc_final: 0.8576 (mm-30) REVERT: j 124 GLU cc_start: 0.9358 (mm-30) cc_final: 0.9103 (mm-30) REVERT: k 1017 GLU cc_start: 0.9016 (tp30) cc_final: 0.8675 (tp30) REVERT: m 2006 GLU cc_start: 0.7795 (tm-30) cc_final: 0.7303 (tm-30) REVERT: m 2010 ARG cc_start: 0.8429 (OUTLIER) cc_final: 0.7771 (mtm-85) REVERT: m 2017 GLU cc_start: 0.9077 (tp30) cc_final: 0.8538 (tp30) REVERT: n 2117 GLU cc_start: 0.8912 (mm-30) cc_final: 0.8543 (mm-30) REVERT: D 6 GLU cc_start: 0.8563 (mm-30) cc_final: 0.7616 (mm-30) REVERT: D 17 GLU cc_start: 0.9009 (tp30) cc_final: 0.8585 (tp30) REVERT: o 119 LEU cc_start: 0.9585 (mt) cc_final: 0.9366 (mt) REVERT: p 1006 GLU cc_start: 0.8003 (tp30) cc_final: 0.7799 (tm-30) REVERT: p 1010 ARG cc_start: 0.9121 (mmm-85) cc_final: 0.8427 (tpp80) REVERT: p 1017 GLU cc_start: 0.9110 (tp30) cc_final: 0.8773 (tp30) REVERT: q 1117 GLU cc_start: 0.8895 (mm-30) cc_final: 0.8547 (mm-30) REVERT: r 2006 GLU cc_start: 0.8468 (tp30) cc_final: 0.8117 (tm-30) REVERT: r 2017 GLU cc_start: 0.9076 (tp30) cc_final: 0.8701 (tm-30) REVERT: r 2019 LEU cc_start: 0.9453 (OUTLIER) cc_final: 0.8935 (mm) REVERT: s 2117 GLU cc_start: 0.9018 (mm-30) cc_final: 0.8684 (mm-30) REVERT: E 6 GLU cc_start: 0.7920 (tp30) cc_final: 0.7626 (tm-30) REVERT: E 17 GLU cc_start: 0.9138 (tp30) cc_final: 0.8659 (tp30) REVERT: t 120 LYS cc_start: 0.9487 (tttt) cc_final: 0.8986 (ttpt) REVERT: t 124 GLU cc_start: 0.8837 (mm-30) cc_final: 0.8317 (mm-30) REVERT: u 1017 GLU cc_start: 0.9071 (tp30) cc_final: 0.8514 (tp30) REVERT: v 1117 GLU cc_start: 0.9005 (mm-30) cc_final: 0.8697 (mm-30) REVERT: w 2006 GLU cc_start: 0.8425 (mm-30) cc_final: 0.7573 (mm-30) REVERT: w 2017 GLU cc_start: 0.9098 (tp30) cc_final: 0.8538 (tp30) REVERT: F 6 GLU cc_start: 0.7791 (tm-30) cc_final: 0.6649 (tm-30) REVERT: F 10 ARG cc_start: 0.8614 (mmm-85) cc_final: 0.8159 (mpp80) REVERT: F 17 GLU cc_start: 0.9058 (mm-30) cc_final: 0.8631 (tp30) REVERT: y 117 GLU cc_start: 0.8936 (mm-30) cc_final: 0.8555 (mm-30) REVERT: 0 1117 GLU cc_start: 0.9070 (tp30) cc_final: 0.8827 (tp30) REVERT: 0 1120 LYS cc_start: 0.9612 (tttt) cc_final: 0.9402 (tptm) REVERT: 1 2012 LEU cc_start: 0.9725 (OUTLIER) cc_final: 0.9514 (mm) REVERT: G 17 GLU cc_start: 0.8947 (tp30) cc_final: 0.8509 (tp30) REVERT: 3 120 LYS cc_start: 0.9557 (tttt) cc_final: 0.8967 (ttpt) REVERT: 3 124 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8667 (mm-30) REVERT: 4 1017 GLU cc_start: 0.9160 (tp30) cc_final: 0.8672 (tp30) REVERT: 5 1117 GLU cc_start: 0.8904 (mm-30) cc_final: 0.8571 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9159 (tp30) cc_final: 0.8585 (tp30) REVERT: H 6 GLU cc_start: 0.8087 (tp30) cc_final: 0.7863 (tm-30) REVERT: H 17 GLU cc_start: 0.9048 (mm-30) cc_final: 0.8534 (tp30) REVERT: 8 117 GLU cc_start: 0.8892 (tp30) cc_final: 0.8635 (tp30) REVERT: 8 120 LYS cc_start: 0.9496 (tttt) cc_final: 0.9015 (ttpt) REVERT: 8 124 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8619 (mm-30) REVERT: 9 1006 GLU cc_start: 0.7956 (tp30) cc_final: 0.7624 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9105 (tp30) cc_final: 0.8681 (tp30) REVERT: AA 1117 GLU cc_start: 0.8861 (mm-30) cc_final: 0.8524 (mm-30) REVERT: BA 2017 GLU cc_start: 0.9103 (tp30) cc_final: 0.8721 (tp30) REVERT: I 6 GLU cc_start: 0.8003 (tm-30) cc_final: 0.7775 (tm-30) REVERT: I 17 GLU cc_start: 0.9115 (mm-30) cc_final: 0.8816 (tp30) REVERT: DA 117 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8674 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9042 (tp30) cc_final: 0.8585 (tp30) REVERT: FA 1117 GLU cc_start: 0.9139 (mm-30) cc_final: 0.8771 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8326 (tp30) cc_final: 0.7952 (tm-30) REVERT: GA 2017 GLU cc_start: 0.9125 (tp30) cc_final: 0.8818 (tp30) REVERT: HA 2124 GLU cc_start: 0.8686 (mm-30) cc_final: 0.8361 (mm-30) REVERT: J 12 LEU cc_start: 0.9681 (OUTLIER) cc_final: 0.9399 (mm) REVERT: J 17 GLU cc_start: 0.9153 (tp30) cc_final: 0.8767 (tp30) REVERT: IA 106 GLU cc_start: 0.8569 (tm-30) cc_final: 0.7579 (tm-30) REVERT: IA 110 ARG cc_start: 0.9354 (mtt180) cc_final: 0.9073 (mmm-85) REVERT: IA 120 LYS cc_start: 0.9588 (tttt) cc_final: 0.9345 (tppp) REVERT: LA 2017 GLU cc_start: 0.9153 (tp30) cc_final: 0.8563 (tp30) REVERT: LA 2024 GLU cc_start: 0.9172 (tp30) cc_final: 0.8869 (tp30) REVERT: MA 2117 GLU cc_start: 0.8916 (mm-30) cc_final: 0.8654 (mm-30) REVERT: K 17 GLU cc_start: 0.9089 (tp30) cc_final: 0.8674 (tm-30) REVERT: NA 117 GLU cc_start: 0.8920 (mm-30) cc_final: 0.8696 (mm-30) REVERT: NA 120 LYS cc_start: 0.9591 (tttt) cc_final: 0.9366 (tptm) REVERT: OA 1006 GLU cc_start: 0.8700 (mm-30) cc_final: 0.8453 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9180 (tp30) cc_final: 0.8710 (tp30) REVERT: PA 1106 GLU cc_start: 0.8504 (tm-30) cc_final: 0.7445 (tm-30) REVERT: PA 1110 ARG cc_start: 0.9429 (mtt180) cc_final: 0.9032 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8799 (mm-30) cc_final: 0.8375 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9166 (tp30) cc_final: 0.8738 (tp30) REVERT: L 13 ARG cc_start: 0.9124 (ttm110) cc_final: 0.8848 (ttp-110) REVERT: L 17 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8532 (tp30) REVERT: SA 117 GLU cc_start: 0.9000 (mm-30) cc_final: 0.8525 (mm-30) REVERT: UA 1117 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8703 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9645 (tttt) cc_final: 0.8608 (tptm) REVERT: UA 1124 GLU cc_start: 0.9356 (tp30) cc_final: 0.9119 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9121 (tp30) cc_final: 0.8879 (tp30) REVERT: WA 2120 LYS cc_start: 0.9555 (tttt) cc_final: 0.8802 (ttpt) REVERT: WA 2124 GLU cc_start: 0.8947 (mm-30) cc_final: 0.8517 (mm-30) REVERT: M 17 GLU cc_start: 0.9163 (tp30) cc_final: 0.8882 (tp30) REVERT: XA 117 GLU cc_start: 0.9018 (mm-30) cc_final: 0.8687 (mm-30) REVERT: YA 1006 GLU cc_start: 0.8144 (tm-30) cc_final: 0.6803 (tm-30) REVERT: YA 1017 GLU cc_start: 0.9218 (tp30) cc_final: 0.8676 (tp30) REVERT: ZA 1117 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8565 (mm-30) REVERT: ZA 1124 GLU cc_start: 0.9248 (mm-30) cc_final: 0.8859 (mt-10) REVERT: aA 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8457 (tp30) REVERT: N 6 GLU cc_start: 0.8293 (tp30) cc_final: 0.7921 (tm-30) REVERT: N 17 GLU cc_start: 0.9086 (tp30) cc_final: 0.8692 (tp30) REVERT: dA 1006 GLU cc_start: 0.8271 (tp30) cc_final: 0.7825 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8941 (mmm-85) cc_final: 0.8549 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9050 (tp30) cc_final: 0.8783 (tp30) REVERT: fA 2006 GLU cc_start: 0.8548 (mm-30) cc_final: 0.7353 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9067 (tp30) cc_final: 0.8613 (tp30) REVERT: gA 2117 GLU cc_start: 0.8737 (mm-30) cc_final: 0.8534 (mm-30) REVERT: O 17 GLU cc_start: 0.9007 (tp30) cc_final: 0.8720 (tp30) REVERT: hA 117 GLU cc_start: 0.9033 (tp30) cc_final: 0.8762 (tp30) REVERT: iA 1012 LEU cc_start: 0.9659 (OUTLIER) cc_final: 0.9422 (mm) REVERT: jA 1117 GLU cc_start: 0.8947 (mm-30) cc_final: 0.8631 (mm-30) REVERT: lA 2106 GLU cc_start: 0.8566 (tm-30) cc_final: 0.8359 (tm-30) REVERT: lA 2117 GLU cc_start: 0.8872 (mm-30) cc_final: 0.8512 (mm-30) REVERT: P 6 GLU cc_start: 0.7925 (tm-30) cc_final: 0.7641 (tm-30) REVERT: P 17 GLU cc_start: 0.9096 (mm-30) cc_final: 0.8867 (tp30) REVERT: nA 1006 GLU cc_start: 0.8427 (mm-30) cc_final: 0.7553 (mm-30) REVERT: pA 2010 ARG cc_start: 0.8528 (mmm-85) cc_final: 0.7794 (mmm-85) REVERT: pA 2017 GLU cc_start: 0.9077 (tp30) cc_final: 0.8668 (tp30) REVERT: qA 2117 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8840 (mm-30) REVERT: Q 17 GLU cc_start: 0.9095 (mm-30) cc_final: 0.8537 (tp30) REVERT: sA 1006 GLU cc_start: 0.8209 (tp30) cc_final: 0.7859 (tp30) REVERT: sA 1017 GLU cc_start: 0.9037 (tp30) cc_final: 0.8709 (tp30) REVERT: tA 1117 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8702 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9101 (tp30) cc_final: 0.8680 (tp30) REVERT: vA 2117 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8569 (mm-30) REVERT: R 6 GLU cc_start: 0.7952 (tm-30) cc_final: 0.7717 (tm-30) REVERT: R 17 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8708 (tp30) REVERT: wA 117 GLU cc_start: 0.8951 (mm-30) cc_final: 0.8508 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8329 (tp30) cc_final: 0.7955 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8796 (mmm-85) cc_final: 0.8097 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8794 (tp30) REVERT: zA 2017 GLU cc_start: 0.9171 (tp30) cc_final: 0.8733 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8996 (mm-30) cc_final: 0.8703 (mm-30) REVERT: S 6 GLU cc_start: 0.8070 (tp30) cc_final: 0.7755 (tm-30) REVERT: 1A 117 GLU cc_start: 0.9085 (mm-30) cc_final: 0.8632 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8462 (tp30) cc_final: 0.8153 (tm-30) REVERT: 2A 1017 GLU cc_start: 0.9137 (tp30) cc_final: 0.8798 (tp30) REVERT: 3A 1117 GLU cc_start: 0.8959 (mm-30) cc_final: 0.8545 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8352 (tp30) cc_final: 0.7949 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9125 (tp30) cc_final: 0.8644 (tp30) REVERT: 5A 2117 GLU cc_start: 0.9213 (mm-30) cc_final: 0.8908 (mm-30) REVERT: T 6 GLU cc_start: 0.7887 (tm-30) cc_final: 0.7465 (tm-30) REVERT: 6A 119 LEU cc_start: 0.9518 (OUTLIER) cc_final: 0.9302 (mm) REVERT: 7A 1006 GLU cc_start: 0.8419 (mm-30) cc_final: 0.7231 (mm-30) REVERT: 7A 1017 GLU cc_start: 0.9047 (tp30) cc_final: 0.8498 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8689 (mm-30) REVERT: U 6 GLU cc_start: 0.8443 (tp30) cc_final: 0.7911 (tp30) REVERT: BB 117 GLU cc_start: 0.8867 (mm-30) cc_final: 0.8544 (mm-30) REVERT: EB 2017 GLU cc_start: 0.9032 (tp30) cc_final: 0.8608 (tp30) REVERT: FB 2117 GLU cc_start: 0.8982 (tp30) cc_final: 0.8746 (tp30) REVERT: V 10 ARG cc_start: 0.9050 (OUTLIER) cc_final: 0.8569 (mtt-85) REVERT: V 17 GLU cc_start: 0.8995 (mm-30) cc_final: 0.8672 (tp30) REVERT: HB 1010 ARG cc_start: 0.8612 (mmm-85) cc_final: 0.8191 (mmm-85) REVERT: HB 1017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8770 (tp30) REVERT: IB 1117 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8674 (mm-30) REVERT: JB 2017 GLU cc_start: 0.8967 (tp30) cc_final: 0.8399 (tp30) REVERT: KB 2124 GLU cc_start: 0.9052 (mm-30) cc_final: 0.8687 (mm-30) REVERT: W 17 GLU cc_start: 0.9169 (tp30) cc_final: 0.8661 (tp30) REVERT: W 24 GLU cc_start: 0.9135 (tm-30) cc_final: 0.8832 (tm-30) REVERT: LB 120 LYS cc_start: 0.9386 (tttt) cc_final: 0.8799 (tptm) REVERT: LB 124 GLU cc_start: 0.8807 (mm-30) cc_final: 0.8125 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9138 (tp30) cc_final: 0.8382 (tp30) REVERT: OB 2006 GLU cc_start: 0.8085 (tp30) cc_final: 0.7821 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9165 (tp30) cc_final: 0.8699 (tp30) REVERT: PB 2117 GLU cc_start: 0.8834 (OUTLIER) cc_final: 0.8441 (mm-30) REVERT: X 6 GLU cc_start: 0.8401 (tp30) cc_final: 0.7871 (tm-30) REVERT: X 12 LEU cc_start: 0.9719 (OUTLIER) cc_final: 0.9490 (mm) REVERT: X 24 GLU cc_start: 0.9063 (tm-30) cc_final: 0.8641 (tm-30) REVERT: QB 117 GLU cc_start: 0.8844 (mm-30) cc_final: 0.8608 (mm-30) REVERT: RB 1017 GLU cc_start: 0.9016 (mm-30) cc_final: 0.8609 (tp30) REVERT: SB 1106 GLU cc_start: 0.8441 (tm-30) cc_final: 0.8223 (tm-30) REVERT: SB 1110 ARG cc_start: 0.9227 (mtt180) cc_final: 0.8771 (tmt170) REVERT: TB 2017 GLU cc_start: 0.8938 (tp30) cc_final: 0.8674 (tp30) REVERT: UB 2117 GLU cc_start: 0.8859 (mm-30) cc_final: 0.8581 (mm-30) REVERT: Y 20 LYS cc_start: 0.9429 (ttmm) cc_final: 0.9191 (ttmm) REVERT: VB 117 GLU cc_start: 0.8999 (tp30) cc_final: 0.8686 (tp30) REVERT: VB 120 LYS cc_start: 0.9566 (tttt) cc_final: 0.9350 (mmtt) REVERT: ZB 2110 ARG cc_start: 0.9358 (mtt180) cc_final: 0.9007 (mmm-85) outliers start: 289 outliers final: 237 residues processed: 1269 average time/residue: 0.2574 time to fit residues: 502.9196 Evaluate side-chains 1342 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 246 poor density : 1096 time to evaluate : 1.424 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 ILE 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 c residue 2025 ILE Chi-restraints excluded: chain c residue 2026 LEU Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 12 LEU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 111 ILE Chi-restraints excluded: chain e residue 112 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 2018 ILE Chi-restraints excluded: chain h residue 2019 LEU Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain C residue 18 ILE Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain C residue 26 LEU Chi-restraints excluded: chain k residue 1018 ILE Chi-restraints excluded: chain k residue 1025 ILE Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2010 ARG Chi-restraints excluded: chain m residue 2018 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2112 LEU Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain o residue 118 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 q residue 1112 LEU Chi-restraints excluded: chain q residue 1119 LEU Chi-restraints excluded: chain r residue 2019 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain E residue 18 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 t residue 118 ILE Chi-restraints excluded: chain u residue 1018 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain w residue 2025 ILE Chi-restraints excluded: chain w residue 2026 LEU Chi-restraints excluded: chain x residue 2124 GLU Chi-restraints excluded: chain F residue 4 ILE Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1012 LEU Chi-restraints excluded: chain z residue 1025 ILE Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain G residue 25 ILE Chi-restraints excluded: chain 3 residue 112 LEU Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 4 residue 1018 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 18 ILE Chi-restraints excluded: chain H residue 25 ILE Chi-restraints excluded: chain 8 residue 118 ILE Chi-restraints excluded: chain 9 residue 1018 ILE 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 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 FA residue 1111 ILE 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 18 ILE Chi-restraints excluded: chain J residue 25 ILE Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain JA residue 1026 LEU 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 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 K residue 26 LEU Chi-restraints excluded: chain NA residue 118 ILE 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 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 1012 LEU Chi-restraints excluded: chain TA residue 1025 ILE Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2019 LEU Chi-restraints excluded: chain VA residue 2026 LEU Chi-restraints excluded: chain M residue 18 ILE Chi-restraints excluded: chain 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 2018 ILE Chi-restraints excluded: chain aA residue 2025 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain eA residue 1124 GLU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain fA residue 2026 LEU Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 25 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1012 LEU Chi-restraints excluded: chain iA residue 1018 ILE Chi-restraints excluded: chain iA residue 1025 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 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 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 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 xA residue 1018 ILE Chi-restraints excluded: chain xA residue 1025 ILE Chi-restraints excluded: chain zA residue 2004 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 2018 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 4A residue 2026 LEU Chi-restraints excluded: chain 5A residue 2124 GLU Chi-restraints excluded: chain T residue 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 1111 ILE Chi-restraints excluded: chain 9A residue 2026 LEU Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1018 ILE Chi-restraints excluded: chain CB residue 1019 LEU Chi-restraints excluded: chain CB residue 1025 ILE Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain DB residue 1124 GLU Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain FB residue 2124 GLU Chi-restraints excluded: chain V residue 10 ARG Chi-restraints excluded: chain V residue 18 ILE Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 18 ILE 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 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2005 LEU Chi-restraints excluded: chain OB residue 2012 LEU Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain PB residue 2117 GLU Chi-restraints excluded: chain X residue 4 ILE Chi-restraints excluded: chain X residue 12 LEU Chi-restraints excluded: chain X residue 18 ILE Chi-restraints excluded: chain X residue 25 ILE Chi-restraints excluded: chain X residue 26 LEU Chi-restraints excluded: chain RB residue 1004 ILE Chi-restraints excluded: chain RB residue 1018 ILE Chi-restraints excluded: chain RB residue 1019 LEU Chi-restraints excluded: chain RB residue 1025 ILE Chi-restraints excluded: chain RB residue 1026 LEU 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 18 ILE Chi-restraints excluded: chain Y residue 19 LEU Chi-restraints excluded: chain Y residue 25 ILE Chi-restraints excluded: chain VB residue 101 GLN Chi-restraints excluded: chain VB residue 118 ILE Chi-restraints excluded: chain WB residue 1018 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2018 ILE Chi-restraints excluded: chain YB residue 2025 ILE Chi-restraints excluded: chain ZB residue 2119 LEU Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 69 optimal weight: 4.9990 chunk 115 optimal weight: 7.9990 chunk 139 optimal weight: 8.9990 chunk 299 optimal weight: 7.9990 chunk 44 optimal weight: 2.9990 chunk 46 optimal weight: 7.9990 chunk 205 optimal weight: 8.9990 chunk 245 optimal weight: 0.8980 chunk 20 optimal weight: 5.9990 chunk 277 optimal weight: 1.9990 chunk 5 optimal weight: 9.9990 overall best weight: 3.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 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 = 0.3440 r_free = 0.3440 target = 0.059104 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.3135 r_free = 0.3135 target = 0.047503 restraints weight = 133238.998| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.3191 r_free = 0.3191 target = 0.049266 restraints weight = 66021.617| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.3222 r_free = 0.3222 target = 0.050297 restraints weight = 40424.947| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.3249 r_free = 0.3249 target = 0.051345 restraints weight = 29487.819| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 19)----------------| | r_work = 0.3256 r_free = 0.3256 target = 0.051608 restraints weight = 22947.595| |-----------------------------------------------------------------------------| r_work (final): 0.3260 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8586 moved from start: 0.5149 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 34500 Z= 0.170 Angle : 0.727 11.440 46350 Z= 0.382 Chirality : 0.035 0.240 5550 Planarity : 0.003 0.036 6000 Dihedral : 3.079 15.625 4800 Min Nonbonded Distance : 2.300 Molprobity Statistics. All-atom Clashscore : 11.44 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 8.76 % Allowed : 34.70 % Favored : 56.54 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 6.45 (0.10), residues: 4050 helix: 4.13 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.008 0.000 ARG k1013 TYR 0.031 0.002 TYR r2015 HIS 0.002 0.000 HISqA2122 Details of bonding type rmsd covalent geometry : bond 0.00418 (34500) covalent geometry : angle 0.72655 (46350) hydrogen bonds : bond 0.03312 ( 3601) hydrogen bonds : angle 4.07888 (10803) *********************** 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 1474 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 276 poor density : 1198 time to evaluate : 1.353 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 6 GLU cc_start: 0.7840 (tm-30) cc_final: 0.7625 (tm-30) REVERT: A 17 GLU cc_start: 0.9080 (tp30) cc_final: 0.8785 (tp30) REVERT: a 1006 GLU cc_start: 0.8199 (tp30) cc_final: 0.7779 (tm-30) REVERT: a 1010 ARG cc_start: 0.9106 (mtt180) cc_final: 0.8790 (mmm-85) REVERT: c 2017 GLU cc_start: 0.9044 (tp30) cc_final: 0.8543 (tm-30) REVERT: e 117 GLU cc_start: 0.9044 (mm-30) cc_final: 0.8701 (mm-30) REVERT: e 120 LYS cc_start: 0.9569 (tttt) cc_final: 0.9350 (tptm) REVERT: f 1017 GLU cc_start: 0.9037 (tp30) cc_final: 0.8485 (tp30) REVERT: h 2006 GLU cc_start: 0.8231 (tp30) cc_final: 0.7776 (tm-30) REVERT: h 2017 GLU cc_start: 0.9018 (tp30) cc_final: 0.8441 (tp30) REVERT: i 2117 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8548 (mm-30) REVERT: C 17 GLU cc_start: 0.9035 (mm-30) cc_final: 0.8565 (tp30) REVERT: j 117 GLU cc_start: 0.8947 (mm-30) cc_final: 0.8623 (mm-30) REVERT: j 124 GLU cc_start: 0.9381 (mm-30) cc_final: 0.9174 (mm-30) REVERT: k 1017 GLU cc_start: 0.8999 (tp30) cc_final: 0.8652 (tp30) REVERT: m 2006 GLU cc_start: 0.7747 (tm-30) cc_final: 0.7182 (tm-30) REVERT: m 2010 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7790 (mtm-85) REVERT: m 2017 GLU cc_start: 0.9069 (tp30) cc_final: 0.8513 (tp30) REVERT: n 2117 GLU cc_start: 0.8903 (mm-30) cc_final: 0.8512 (mm-30) REVERT: D 6 GLU cc_start: 0.8545 (mm-30) cc_final: 0.7176 (mm-30) REVERT: D 17 GLU cc_start: 0.9013 (tp30) cc_final: 0.8577 (tp30) REVERT: o 117 GLU cc_start: 0.9017 (mm-30) cc_final: 0.8792 (mm-30) REVERT: o 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9354 (mt) REVERT: p 1006 GLU cc_start: 0.7972 (tp30) cc_final: 0.7605 (tm-30) REVERT: p 1010 ARG cc_start: 0.9135 (mmm-85) cc_final: 0.8429 (tpp80) REVERT: p 1017 GLU cc_start: 0.9095 (tp30) cc_final: 0.8746 (tp30) REVERT: q 1117 GLU cc_start: 0.8921 (mm-30) cc_final: 0.8562 (mm-30) REVERT: r 2006 GLU cc_start: 0.8425 (tp30) cc_final: 0.8084 (tm-30) REVERT: r 2017 GLU cc_start: 0.9043 (tp30) cc_final: 0.8612 (tm-30) REVERT: s 2117 GLU cc_start: 0.9053 (mm-30) cc_final: 0.8695 (mm-30) REVERT: s 2124 GLU cc_start: 0.9123 (mm-30) cc_final: 0.8910 (mm-30) REVERT: E 6 GLU cc_start: 0.7876 (tp30) cc_final: 0.7565 (tm-30) REVERT: E 17 GLU cc_start: 0.9108 (tp30) cc_final: 0.8620 (tp30) REVERT: t 120 LYS cc_start: 0.9488 (tttt) cc_final: 0.8997 (ttpt) REVERT: t 124 GLU cc_start: 0.8845 (mm-30) cc_final: 0.8367 (mm-30) REVERT: u 1017 GLU cc_start: 0.9098 (tp30) cc_final: 0.8561 (tp30) REVERT: v 1110 ARG cc_start: 0.9389 (mtt180) cc_final: 0.9034 (mtm-85) REVERT: v 1117 GLU cc_start: 0.9008 (mm-30) cc_final: 0.8704 (mm-30) REVERT: w 2006 GLU cc_start: 0.8411 (mm-30) cc_final: 0.7540 (mm-30) REVERT: w 2017 GLU cc_start: 0.9080 (tp30) cc_final: 0.8511 (tp30) REVERT: F 10 ARG cc_start: 0.8565 (mmm-85) cc_final: 0.8042 (mmm-85) REVERT: F 17 GLU cc_start: 0.9031 (mm-30) cc_final: 0.8581 (tp30) REVERT: y 117 GLU cc_start: 0.8906 (mm-30) cc_final: 0.8506 (mm-30) REVERT: 0 1117 GLU cc_start: 0.9101 (tp30) cc_final: 0.8852 (tp30) REVERT: 1 2006 GLU cc_start: 0.8417 (mm-30) cc_final: 0.7320 (mm-30) REVERT: 1 2012 LEU cc_start: 0.9708 (OUTLIER) cc_final: 0.9497 (mm) REVERT: G 17 GLU cc_start: 0.8937 (tp30) cc_final: 0.8496 (tp30) REVERT: G 24 GLU cc_start: 0.9129 (tp30) cc_final: 0.8926 (tp30) REVERT: 3 117 GLU cc_start: 0.8948 (mm-30) cc_final: 0.8598 (mm-30) REVERT: 3 120 LYS cc_start: 0.9561 (tttt) cc_final: 0.8977 (ttpt) REVERT: 3 124 GLU cc_start: 0.8992 (mm-30) cc_final: 0.8666 (mm-30) REVERT: 4 1017 GLU cc_start: 0.9163 (tp30) cc_final: 0.8648 (tp30) REVERT: 5 1117 GLU cc_start: 0.8930 (mm-30) cc_final: 0.8615 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9161 (tp30) cc_final: 0.8575 (tp30) REVERT: H 6 GLU cc_start: 0.8075 (tp30) cc_final: 0.7844 (tm-30) REVERT: H 17 GLU cc_start: 0.9025 (mm-30) cc_final: 0.8507 (tp30) REVERT: 8 117 GLU cc_start: 0.8902 (tp30) cc_final: 0.8641 (tp30) REVERT: 8 120 LYS cc_start: 0.9510 (tttt) cc_final: 0.9020 (ttpt) REVERT: 8 124 GLU cc_start: 0.8951 (mm-30) cc_final: 0.8641 (mm-30) REVERT: 9 1006 GLU cc_start: 0.7940 (tp30) cc_final: 0.7624 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9104 (tp30) cc_final: 0.8690 (tp30) REVERT: AA 1117 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8568 (mm-30) REVERT: BA 2006 GLU cc_start: 0.7822 (tm-30) cc_final: 0.6226 (tm-30) REVERT: BA 2010 ARG cc_start: 0.8663 (mmm-85) cc_final: 0.8241 (mpp80) REVERT: BA 2017 GLU cc_start: 0.9094 (tp30) cc_final: 0.8556 (tp30) REVERT: I 10 ARG cc_start: 0.8736 (mmm-85) cc_final: 0.8308 (mmm-85) REVERT: I 17 GLU cc_start: 0.9110 (mm-30) cc_final: 0.8781 (tp30) REVERT: DA 117 GLU cc_start: 0.9045 (mm-30) cc_final: 0.8704 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8568 (tp30) REVERT: FA 1117 GLU cc_start: 0.9181 (mm-30) cc_final: 0.8761 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8250 (tp30) cc_final: 0.7895 (tm-30) REVERT: HA 2124 GLU cc_start: 0.8678 (mm-30) cc_final: 0.8324 (mm-30) REVERT: J 12 LEU cc_start: 0.9661 (OUTLIER) cc_final: 0.9388 (mm) REVERT: J 17 GLU cc_start: 0.9155 (tp30) cc_final: 0.8735 (tp30) REVERT: IA 106 GLU cc_start: 0.8601 (tm-30) cc_final: 0.7613 (tm-30) REVERT: IA 110 ARG cc_start: 0.9357 (mtt180) cc_final: 0.9063 (mmm-85) REVERT: JA 1017 GLU cc_start: 0.9003 (tp30) cc_final: 0.8696 (tp30) REVERT: LA 2006 GLU cc_start: 0.7814 (tm-30) cc_final: 0.7003 (tm-30) REVERT: LA 2017 GLU cc_start: 0.9153 (tp30) cc_final: 0.8572 (tp30) REVERT: LA 2024 GLU cc_start: 0.9185 (tp30) cc_final: 0.8883 (tp30) REVERT: MA 2117 GLU cc_start: 0.8908 (mm-30) cc_final: 0.8651 (mm-30) REVERT: K 17 GLU cc_start: 0.9090 (tp30) cc_final: 0.8635 (tm-30) REVERT: NA 117 GLU cc_start: 0.8918 (mm-30) cc_final: 0.8681 (mm-30) REVERT: NA 120 LYS cc_start: 0.9601 (tttt) cc_final: 0.9381 (tptm) REVERT: OA 1006 GLU cc_start: 0.8662 (mm-30) cc_final: 0.8271 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9164 (tp30) cc_final: 0.8709 (tp30) REVERT: PA 1117 GLU cc_start: 0.8779 (mm-30) cc_final: 0.8341 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9167 (tp30) cc_final: 0.8735 (tp30) REVERT: L 6 GLU cc_start: 0.7964 (tm-30) cc_final: 0.7721 (tm-30) REVERT: L 17 GLU cc_start: 0.8975 (mm-30) cc_final: 0.8495 (tp30) REVERT: SA 117 GLU cc_start: 0.9000 (mm-30) cc_final: 0.8530 (mm-30) REVERT: UA 1117 GLU cc_start: 0.8973 (mm-30) cc_final: 0.8691 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9649 (tttt) cc_final: 0.8759 (tptm) REVERT: UA 1124 GLU cc_start: 0.9390 (tp30) cc_final: 0.9168 (mm-30) REVERT: VA 2006 GLU cc_start: 0.8578 (mm-30) cc_final: 0.7802 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9109 (tp30) cc_final: 0.8865 (tp30) REVERT: WA 2120 LYS cc_start: 0.9556 (tttt) cc_final: 0.8832 (ttpt) REVERT: WA 2124 GLU cc_start: 0.8989 (mm-30) cc_final: 0.8559 (mm-30) REVERT: M 17 GLU cc_start: 0.9168 (tp30) cc_final: 0.8878 (tp30) REVERT: XA 117 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8696 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9179 (tp30) cc_final: 0.8693 (tp30) REVERT: YA 1024 GLU cc_start: 0.9134 (tp30) cc_final: 0.8907 (tp30) REVERT: ZA 1117 GLU cc_start: 0.9071 (mm-30) cc_final: 0.8576 (mm-30) REVERT: ZA 1124 GLU cc_start: 0.9231 (mm-30) cc_final: 0.8833 (mt-10) REVERT: aA 2006 GLU cc_start: 0.8000 (tm-30) cc_final: 0.7737 (tm-30) REVERT: aA 2017 GLU cc_start: 0.9079 (tp30) cc_final: 0.8465 (tp30) REVERT: N 6 GLU cc_start: 0.8249 (tp30) cc_final: 0.7880 (tm-30) REVERT: N 17 GLU cc_start: 0.9069 (tp30) cc_final: 0.8662 (tp30) REVERT: cA 124 GLU cc_start: 0.9275 (OUTLIER) cc_final: 0.9028 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8320 (tp30) cc_final: 0.7733 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8976 (mmm-85) cc_final: 0.8477 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9030 (tp30) cc_final: 0.8782 (tp30) REVERT: fA 2006 GLU cc_start: 0.8568 (mm-30) cc_final: 0.8342 (mm-30) REVERT: fA 2017 GLU cc_start: 0.9022 (tp30) cc_final: 0.8568 (tp30) REVERT: gA 2117 GLU cc_start: 0.8722 (mm-30) cc_final: 0.8496 (mm-30) REVERT: O 17 GLU cc_start: 0.9008 (tp30) cc_final: 0.8716 (tp30) REVERT: hA 117 GLU cc_start: 0.9025 (tp30) cc_final: 0.8765 (tp30) REVERT: jA 1117 GLU cc_start: 0.8980 (mm-30) cc_final: 0.8748 (mm-30) REVERT: lA 2117 GLU cc_start: 0.8905 (mm-30) cc_final: 0.8548 (mm-30) REVERT: P 6 GLU cc_start: 0.7888 (tm-30) cc_final: 0.7598 (tm-30) REVERT: P 17 GLU cc_start: 0.9085 (mm-30) cc_final: 0.8777 (tp30) REVERT: nA 1006 GLU cc_start: 0.8457 (mm-30) cc_final: 0.7578 (mm-30) REVERT: oA 1124 GLU cc_start: 0.9355 (mm-30) cc_final: 0.9012 (mm-30) REVERT: pA 2017 GLU cc_start: 0.9067 (tp30) cc_final: 0.8663 (tp30) REVERT: qA 2117 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8873 (mm-30) REVERT: Q 17 GLU cc_start: 0.9067 (mm-30) cc_final: 0.8517 (tp30) REVERT: sA 1006 GLU cc_start: 0.8178 (tp30) cc_final: 0.7706 (tp30) REVERT: sA 1017 GLU cc_start: 0.9034 (tp30) cc_final: 0.8707 (tp30) REVERT: tA 1117 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8703 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9097 (tp30) cc_final: 0.8587 (tp30) REVERT: vA 2117 GLU cc_start: 0.8955 (mm-30) cc_final: 0.8555 (mm-30) REVERT: R 6 GLU cc_start: 0.7919 (tm-30) cc_final: 0.7683 (tm-30) REVERT: R 17 GLU cc_start: 0.9049 (mm-30) cc_final: 0.8693 (tp30) REVERT: wA 117 GLU cc_start: 0.8970 (mm-30) cc_final: 0.8630 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8222 (tp30) cc_final: 0.7879 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8789 (mmm-85) cc_final: 0.8067 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9082 (tp30) cc_final: 0.8801 (tp30) REVERT: zA 2017 GLU cc_start: 0.9175 (tp30) cc_final: 0.8731 (tp30) REVERT: 0A 2117 GLU cc_start: 0.9002 (mm-30) cc_final: 0.8693 (mm-30) REVERT: S 6 GLU cc_start: 0.8031 (tp30) cc_final: 0.7696 (tm-30) REVERT: S 17 GLU cc_start: 0.9098 (tp30) cc_final: 0.8750 (tp30) REVERT: 1A 117 GLU cc_start: 0.9101 (mm-30) cc_final: 0.8644 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8444 (tp30) cc_final: 0.8097 (tm-30) REVERT: 2A 1010 ARG cc_start: 0.9087 (mmm-85) cc_final: 0.8400 (tpp80) REVERT: 2A 1017 GLU cc_start: 0.9145 (tp30) cc_final: 0.8778 (tp30) REVERT: 3A 1117 GLU cc_start: 0.8991 (mm-30) cc_final: 0.8545 (mm-30) REVERT: 4A 2006 GLU cc_start: 0.8319 (tp30) cc_final: 0.7915 (tp30) REVERT: 4A 2017 GLU cc_start: 0.9121 (tp30) cc_final: 0.8671 (tp30) REVERT: T 6 GLU cc_start: 0.7812 (tm-30) cc_final: 0.7385 (tm-30) REVERT: 6A 119 LEU cc_start: 0.9505 (OUTLIER) cc_final: 0.9293 (mm) REVERT: 7A 1017 GLU cc_start: 0.9023 (tp30) cc_final: 0.8478 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8678 (mm-30) REVERT: U 6 GLU cc_start: 0.8390 (tp30) cc_final: 0.7836 (tp30) REVERT: BB 110 ARG cc_start: 0.9312 (mtt180) cc_final: 0.9079 (mtp180) REVERT: BB 117 GLU cc_start: 0.8900 (mm-30) cc_final: 0.8586 (mm-30) REVERT: EB 2017 GLU cc_start: 0.9031 (tp30) cc_final: 0.8594 (tp30) REVERT: FB 2117 GLU cc_start: 0.9013 (tp30) cc_final: 0.8778 (tp30) REVERT: V 10 ARG cc_start: 0.9038 (OUTLIER) cc_final: 0.8555 (mtt-85) REVERT: V 17 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8668 (tp30) REVERT: HB 1017 GLU cc_start: 0.9063 (tp30) cc_final: 0.8748 (tp30) REVERT: IB 1117 GLU cc_start: 0.9060 (mm-30) cc_final: 0.8677 (mm-30) REVERT: JB 2017 GLU cc_start: 0.8967 (tp30) cc_final: 0.8452 (tp30) REVERT: KB 2124 GLU cc_start: 0.9044 (mm-30) cc_final: 0.8762 (mm-30) REVERT: W 6 GLU cc_start: 0.8127 (tm-30) cc_final: 0.7853 (tm-30) REVERT: W 17 GLU cc_start: 0.9162 (tp30) cc_final: 0.8648 (tp30) REVERT: W 24 GLU cc_start: 0.9150 (tm-30) cc_final: 0.8847 (tm-30) REVERT: LB 120 LYS cc_start: 0.9388 (tttt) cc_final: 0.8793 (tptm) REVERT: LB 124 GLU cc_start: 0.8868 (mm-30) cc_final: 0.8243 (mm-30) REVERT: MB 1017 GLU cc_start: 0.9088 (tp30) cc_final: 0.8383 (tp30) REVERT: OB 2006 GLU cc_start: 0.8087 (tp30) cc_final: 0.7783 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9170 (tp30) cc_final: 0.8699 (tp30) REVERT: PB 2117 GLU cc_start: 0.8753 (OUTLIER) cc_final: 0.8352 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9248 (mm-30) cc_final: 0.8966 (mm-30) REVERT: X 6 GLU cc_start: 0.8378 (tp30) cc_final: 0.7866 (tm-30) REVERT: X 24 GLU cc_start: 0.9075 (tm-30) cc_final: 0.8640 (tm-30) REVERT: RB 1017 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8561 (tp30) REVERT: SB 1106 GLU cc_start: 0.8418 (tm-30) cc_final: 0.8149 (tm-30) REVERT: SB 1110 ARG cc_start: 0.9210 (mtt180) cc_final: 0.8768 (tmt170) REVERT: TB 2017 GLU cc_start: 0.8934 (tp30) cc_final: 0.8687 (tp30) REVERT: UB 2117 GLU cc_start: 0.8862 (mm-30) cc_final: 0.8601 (mm-30) REVERT: Y 20 LYS cc_start: 0.9428 (ttmm) cc_final: 0.9181 (ttmm) REVERT: VB 117 GLU cc_start: 0.8978 (tp30) cc_final: 0.8671 (tp30) REVERT: VB 120 LYS cc_start: 0.9698 (tttt) cc_final: 0.9343 (mmtt) REVERT: ZB 2110 ARG cc_start: 0.9395 (mtt180) cc_final: 0.9045 (mtm180) outliers start: 276 outliers final: 223 residues processed: 1296 average time/residue: 0.2314 time to fit residues: 462.5598 Evaluate side-chains 1343 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 230 poor density : 1113 time to evaluate : 0.982 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 18 ILE 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 c residue 2026 LEU Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 12 LEU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 111 ILE Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2005 LEU Chi-restraints excluded: chain h residue 2018 ILE Chi-restraints excluded: chain h residue 2019 LEU Chi-restraints excluded: chain h residue 2025 ILE Chi-restraints excluded: chain h residue 2026 LEU Chi-restraints excluded: chain C residue 5 LEU Chi-restraints excluded: chain C residue 18 ILE Chi-restraints excluded: chain C residue 25 ILE Chi-restraints excluded: chain C residue 26 LEU Chi-restraints excluded: chain j residue 118 ILE Chi-restraints excluded: chain k residue 1018 ILE Chi-restraints excluded: chain k residue 1025 ILE Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2010 ARG Chi-restraints excluded: chain m residue 2018 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2112 LEU Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain p residue 1025 ILE Chi-restraints excluded: chain q residue 1112 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 18 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain u residue 1018 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain w residue 2025 ILE Chi-restraints excluded: chain w residue 2026 LEU Chi-restraints excluded: chain x residue 2124 GLU Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1025 ILE Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2004 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain 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 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 FA residue 1111 ILE Chi-restraints excluded: chain GA residue 2025 ILE Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 18 ILE Chi-restraints excluded: chain J residue 25 ILE Chi-restraints excluded: chain J residue 26 LEU Chi-restraints excluded: chain JA residue 1025 ILE Chi-restraints excluded: chain JA residue 1026 LEU 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 K residue 4 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 25 ILE Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 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 QA residue 2025 ILE Chi-restraints excluded: chain RA residue 2118 ILE Chi-restraints excluded: chain L residue 25 ILE Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain TA residue 1012 LEU Chi-restraints excluded: chain TA residue 1025 ILE Chi-restraints excluded: chain TA residue 1026 LEU Chi-restraints excluded: chain VA residue 2005 LEU Chi-restraints excluded: chain VA residue 2018 ILE Chi-restraints excluded: chain VA residue 2019 LEU 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 25 ILE Chi-restraints excluded: chain M residue 26 LEU 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 aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2025 ILE Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 25 ILE Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain eA residue 1124 GLU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain fA residue 2026 LEU Chi-restraints excluded: chain O residue 18 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1018 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 12 LEU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1012 LEU Chi-restraints excluded: chain nA residue 1018 ILE Chi-restraints excluded: chain nA residue 1026 LEU Chi-restraints excluded: chain pA residue 2018 ILE Chi-restraints excluded: chain pA residue 2025 ILE Chi-restraints excluded: chain pA residue 2026 LEU Chi-restraints excluded: chain Q residue 5 LEU Chi-restraints excluded: chain Q residue 25 ILE Chi-restraints excluded: chain rA residue 118 ILE Chi-restraints excluded: chain sA residue 1025 ILE Chi-restraints excluded: chain tA residue 1118 ILE Chi-restraints excluded: chain uA residue 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 xA residue 1025 ILE Chi-restraints excluded: chain zA residue 2004 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 2018 ILE Chi-restraints excluded: chain 4A residue 2025 ILE Chi-restraints excluded: chain 4A residue 2026 LEU Chi-restraints excluded: chain 5A residue 2124 GLU Chi-restraints excluded: chain T residue 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 9A residue 2012 LEU Chi-restraints excluded: chain 9A residue 2026 LEU Chi-restraints excluded: chain AB residue 2118 ILE Chi-restraints excluded: chain U residue 25 ILE Chi-restraints excluded: chain U residue 26 LEU Chi-restraints excluded: chain BB residue 111 ILE Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1018 ILE Chi-restraints excluded: chain CB residue 1019 LEU Chi-restraints excluded: chain CB residue 1025 ILE Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain DB residue 1124 GLU Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 2118 ILE Chi-restraints excluded: chain FB residue 2124 GLU Chi-restraints excluded: chain V residue 10 ARG Chi-restraints excluded: chain V residue 18 ILE Chi-restraints excluded: chain V residue 25 ILE Chi-restraints excluded: chain JB residue 2025 ILE Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 18 ILE Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 26 LEU Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2005 LEU Chi-restraints excluded: chain OB residue 2012 LEU Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain PB residue 2117 GLU 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 1018 ILE Chi-restraints excluded: chain RB residue 1019 LEU Chi-restraints excluded: chain RB residue 1025 ILE Chi-restraints excluded: chain RB residue 1026 LEU Chi-restraints excluded: chain SB residue 1118 ILE Chi-restraints excluded: chain TB residue 2018 ILE Chi-restraints excluded: chain Y residue 4 ILE 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 VB residue 118 ILE Chi-restraints excluded: chain WB residue 1018 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2018 ILE Chi-restraints excluded: chain YB residue 2025 ILE Chi-restraints excluded: chain ZB residue 2119 LEU Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 160 optimal weight: 10.0000 chunk 54 optimal weight: 0.3980 chunk 58 optimal weight: 5.9990 chunk 16 optimal weight: 2.9990 chunk 94 optimal weight: 6.9990 chunk 19 optimal weight: 10.0000 chunk 79 optimal weight: 0.7980 chunk 132 optimal weight: 2.9990 chunk 226 optimal weight: 9.9990 chunk 59 optimal weight: 5.9990 chunk 44 optimal weight: 9.9990 overall best weight: 2.6386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1A 101 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3458 r_free = 0.3458 target = 0.059678 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.3156 r_free = 0.3156 target = 0.047993 restraints weight = 132563.569| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.3212 r_free = 0.3212 target = 0.049767 restraints weight = 65500.015| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.3245 r_free = 0.3245 target = 0.050926 restraints weight = 39893.054| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 34)----------------| | r_work = 0.3271 r_free = 0.3271 target = 0.051916 restraints weight = 28389.073| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.3279 r_free = 0.3279 target = 0.052203 restraints weight = 22488.346| |-----------------------------------------------------------------------------| r_work (final): 0.3282 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8567 moved from start: 0.5276 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.050 34500 Z= 0.165 Angle : 0.769 11.270 46350 Z= 0.403 Chirality : 0.036 0.262 5550 Planarity : 0.003 0.047 6000 Dihedral : 3.078 12.847 4800 Min Nonbonded Distance : 2.295 Molprobity Statistics. All-atom Clashscore : 11.24 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 7.97 % Allowed : 36.63 % Favored : 55.40 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 6.37 (0.10), residues: 4050 helix: 4.08 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG k1013 TYR 0.032 0.002 TYR B 15 HIS 0.003 0.000 HIS s2122 Details of bonding type rmsd covalent geometry : bond 0.00413 (34500) covalent geometry : angle 0.76928 (46350) hydrogen bonds : bond 0.03130 ( 3601) hydrogen bonds : angle 4.01541 (10803) *********************** 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 1452 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 251 poor density : 1201 time to evaluate : 1.276 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 GLU cc_start: 0.9088 (tp30) cc_final: 0.8819 (tp30) REVERT: A 20 LYS cc_start: 0.9372 (ttmm) cc_final: 0.9171 (ttmm) REVERT: a 1006 GLU cc_start: 0.8103 (tp30) cc_final: 0.7639 (tm-30) REVERT: a 1010 ARG cc_start: 0.9108 (mtt180) cc_final: 0.8758 (mmm-85) REVERT: c 2017 GLU cc_start: 0.9044 (tp30) cc_final: 0.8530 (tm-30) REVERT: e 117 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8698 (mm-30) REVERT: e 120 LYS cc_start: 0.9573 (tttt) cc_final: 0.9368 (tptm) REVERT: f 1017 GLU cc_start: 0.9036 (tp30) cc_final: 0.8473 (tp30) REVERT: h 2006 GLU cc_start: 0.8189 (tp30) cc_final: 0.7744 (tm-30) REVERT: h 2017 GLU cc_start: 0.9019 (tp30) cc_final: 0.8436 (tp30) REVERT: i 2117 GLU cc_start: 0.9097 (mm-30) cc_final: 0.8650 (mm-30) REVERT: C 17 GLU cc_start: 0.8999 (mm-30) cc_final: 0.8569 (tp30) REVERT: j 117 GLU cc_start: 0.8957 (mm-30) cc_final: 0.8636 (mm-30) REVERT: j 124 GLU cc_start: 0.9382 (mm-30) cc_final: 0.9165 (mm-30) REVERT: k 1017 GLU cc_start: 0.8987 (tp30) cc_final: 0.8562 (tp30) REVERT: m 2006 GLU cc_start: 0.7733 (tm-30) cc_final: 0.7186 (tm-30) REVERT: m 2010 ARG cc_start: 0.8440 (OUTLIER) cc_final: 0.7801 (mtm-85) REVERT: m 2017 GLU cc_start: 0.9046 (tp30) cc_final: 0.8512 (tp30) REVERT: n 2117 GLU cc_start: 0.8872 (mm-30) cc_final: 0.8457 (mm-30) REVERT: D 6 GLU cc_start: 0.8541 (mm-30) cc_final: 0.7597 (mm-30) REVERT: D 17 GLU cc_start: 0.8987 (tp30) cc_final: 0.8629 (tp30) REVERT: o 117 GLU cc_start: 0.9061 (mm-30) cc_final: 0.8818 (mm-30) REVERT: p 1006 GLU cc_start: 0.7957 (tp30) cc_final: 0.7744 (tm-30) REVERT: p 1010 ARG cc_start: 0.9116 (mmm-85) cc_final: 0.8629 (mmm-85) REVERT: p 1017 GLU cc_start: 0.9091 (tp30) cc_final: 0.8767 (tp30) REVERT: q 1117 GLU cc_start: 0.8891 (mm-30) cc_final: 0.8538 (mm-30) REVERT: r 2006 GLU cc_start: 0.8347 (tp30) cc_final: 0.8090 (tm-30) REVERT: r 2017 GLU cc_start: 0.9036 (tp30) cc_final: 0.8616 (tm-30) REVERT: s 2117 GLU cc_start: 0.9062 (mm-30) cc_final: 0.8716 (mm-30) REVERT: E 6 GLU cc_start: 0.7850 (tp30) cc_final: 0.7547 (tm-30) REVERT: E 17 GLU cc_start: 0.9073 (tp30) cc_final: 0.8585 (tp30) REVERT: t 120 LYS cc_start: 0.9496 (tttt) cc_final: 0.9010 (ttpt) REVERT: t 124 GLU cc_start: 0.8823 (mm-30) cc_final: 0.8304 (mm-30) REVERT: u 1017 GLU cc_start: 0.9096 (tp30) cc_final: 0.8562 (tp30) REVERT: v 1110 ARG cc_start: 0.9378 (mtt180) cc_final: 0.8988 (mtm-85) REVERT: v 1117 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8701 (mm-30) REVERT: v 1124 GLU cc_start: 0.8855 (mm-30) cc_final: 0.8336 (mm-30) REVERT: w 2006 GLU cc_start: 0.8436 (mm-30) cc_final: 0.7626 (mm-30) REVERT: w 2017 GLU cc_start: 0.9094 (tp30) cc_final: 0.8508 (tp30) REVERT: F 10 ARG cc_start: 0.8559 (mmm-85) cc_final: 0.8180 (mpp80) REVERT: F 17 GLU cc_start: 0.9030 (mm-30) cc_final: 0.8577 (tp30) REVERT: y 117 GLU cc_start: 0.8907 (mm-30) cc_final: 0.8497 (mm-30) REVERT: 0 1117 GLU cc_start: 0.9132 (tp30) cc_final: 0.8867 (tp30) REVERT: 1 2006 GLU cc_start: 0.8394 (mm-30) cc_final: 0.7292 (mm-30) REVERT: 1 2012 LEU cc_start: 0.9696 (OUTLIER) cc_final: 0.9484 (mm) REVERT: G 17 GLU cc_start: 0.8938 (tp30) cc_final: 0.8503 (tp30) REVERT: G 24 GLU cc_start: 0.9150 (tp30) cc_final: 0.8940 (tp30) REVERT: 3 117 GLU cc_start: 0.8965 (mm-30) cc_final: 0.8653 (mm-30) REVERT: 3 120 LYS cc_start: 0.9554 (tttt) cc_final: 0.8977 (ttpt) REVERT: 3 124 GLU cc_start: 0.8962 (mm-30) cc_final: 0.8617 (mm-30) REVERT: 4 1017 GLU cc_start: 0.9119 (tp30) cc_final: 0.8578 (tp30) REVERT: 5 1117 GLU cc_start: 0.8894 (mm-30) cc_final: 0.8587 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9121 (tp30) cc_final: 0.8501 (tp30) REVERT: H 5 LEU cc_start: 0.8847 (mp) cc_final: 0.8611 (mt) REVERT: H 6 GLU cc_start: 0.8099 (tp30) cc_final: 0.7886 (tm-30) REVERT: H 17 GLU cc_start: 0.9019 (mm-30) cc_final: 0.8507 (tp30) REVERT: 8 117 GLU cc_start: 0.8926 (tp30) cc_final: 0.8653 (tp30) REVERT: 8 120 LYS cc_start: 0.9522 (tttt) cc_final: 0.9000 (ttpt) REVERT: 8 124 GLU cc_start: 0.8942 (mm-30) cc_final: 0.8622 (mm-30) REVERT: 9 1006 GLU cc_start: 0.7852 (tp30) cc_final: 0.7595 (tm-30) REVERT: 9 1017 GLU cc_start: 0.9107 (tp30) cc_final: 0.8696 (tp30) REVERT: AA 1117 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8525 (mm-30) REVERT: BA 2006 GLU cc_start: 0.7834 (tm-30) cc_final: 0.6317 (tm-30) REVERT: BA 2010 ARG cc_start: 0.8680 (mmm-85) cc_final: 0.8302 (mpp80) REVERT: BA 2017 GLU cc_start: 0.9091 (tp30) cc_final: 0.8518 (tp30) REVERT: CA 2117 GLU cc_start: 0.8731 (mp0) cc_final: 0.8479 (mp0) REVERT: I 10 ARG cc_start: 0.8715 (mmm-85) cc_final: 0.8250 (mmm-85) REVERT: I 17 GLU cc_start: 0.9098 (mm-30) cc_final: 0.8719 (tp30) REVERT: DA 117 GLU cc_start: 0.9020 (mm-30) cc_final: 0.8685 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9044 (tp30) cc_final: 0.8575 (tp30) REVERT: FA 1117 GLU cc_start: 0.9178 (mm-30) cc_final: 0.8744 (mm-30) REVERT: FA 1120 LYS cc_start: 0.9656 (ttpt) cc_final: 0.9001 (ttpt) REVERT: FA 1124 GLU cc_start: 0.9336 (mm-30) cc_final: 0.8967 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8200 (tp30) cc_final: 0.7852 (tm-30) REVERT: HA 2124 GLU cc_start: 0.8724 (mm-30) cc_final: 0.8386 (mm-30) REVERT: J 12 LEU cc_start: 0.9653 (OUTLIER) cc_final: 0.9380 (mm) REVERT: J 17 GLU cc_start: 0.9158 (tp30) cc_final: 0.8735 (tp30) REVERT: IA 106 GLU cc_start: 0.8625 (tm-30) cc_final: 0.7588 (tm-30) REVERT: IA 110 ARG cc_start: 0.9374 (mtt180) cc_final: 0.9070 (mmm-85) REVERT: JA 1017 GLU cc_start: 0.8998 (tp30) cc_final: 0.8677 (tp30) REVERT: LA 2017 GLU cc_start: 0.9145 (tp30) cc_final: 0.8614 (tp30) REVERT: LA 2024 GLU cc_start: 0.9190 (tp30) cc_final: 0.8929 (tp30) REVERT: MA 2117 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8645 (mm-30) REVERT: K 17 GLU cc_start: 0.9073 (tp30) cc_final: 0.8623 (tm-30) REVERT: NA 117 GLU cc_start: 0.8901 (mm-30) cc_final: 0.8691 (mm-30) REVERT: NA 120 LYS cc_start: 0.9605 (tttt) cc_final: 0.9387 (tptm) REVERT: OA 1006 GLU cc_start: 0.8638 (mm-30) cc_final: 0.8224 (tm-30) REVERT: OA 1017 GLU cc_start: 0.9166 (tp30) cc_final: 0.8719 (tp30) REVERT: PA 1106 GLU cc_start: 0.8517 (tm-30) cc_final: 0.7548 (tm-30) REVERT: PA 1110 ARG cc_start: 0.9418 (mtt180) cc_final: 0.9137 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8737 (mm-30) cc_final: 0.8392 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9152 (tp30) cc_final: 0.8711 (tp30) REVERT: L 17 GLU cc_start: 0.8961 (mm-30) cc_final: 0.8502 (tp30) REVERT: SA 117 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8547 (mm-30) REVERT: SA 120 LYS cc_start: 0.9291 (tptm) cc_final: 0.9090 (tptm) REVERT: TA 1017 GLU cc_start: 0.9060 (tp30) cc_final: 0.8799 (tp30) REVERT: UA 1117 GLU cc_start: 0.8960 (mm-30) cc_final: 0.8660 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9651 (tttt) cc_final: 0.8748 (tptm) REVERT: UA 1124 GLU cc_start: 0.9370 (tp30) cc_final: 0.9153 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9106 (tp30) cc_final: 0.8887 (tp30) REVERT: WA 2120 LYS cc_start: 0.9565 (tttt) cc_final: 0.8832 (ttpt) REVERT: WA 2124 GLU cc_start: 0.8982 (mm-30) cc_final: 0.8565 (mm-30) REVERT: M 6 GLU cc_start: 0.7970 (tm-30) cc_final: 0.7592 (tm-30) REVERT: M 17 GLU cc_start: 0.9181 (tp30) cc_final: 0.8899 (tp30) REVERT: XA 117 GLU cc_start: 0.9037 (mm-30) cc_final: 0.8662 (mm-30) REVERT: YA 1017 GLU cc_start: 0.9177 (tp30) cc_final: 0.8657 (tp30) REVERT: YA 1024 GLU cc_start: 0.9151 (tp30) cc_final: 0.8927 (tp30) REVERT: ZA 1117 GLU cc_start: 0.9078 (mm-30) cc_final: 0.8592 (mm-30) REVERT: aA 2006 GLU cc_start: 0.7965 (tm-30) cc_final: 0.7755 (tm-30) REVERT: aA 2017 GLU cc_start: 0.9059 (tp30) cc_final: 0.8413 (tp30) REVERT: N 6 GLU cc_start: 0.8235 (tp30) cc_final: 0.7875 (tm-30) REVERT: N 17 GLU cc_start: 0.9079 (tp30) cc_final: 0.8674 (tp30) REVERT: cA 124 GLU cc_start: 0.9237 (OUTLIER) cc_final: 0.8965 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8238 (tp30) cc_final: 0.7698 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8939 (mmm-85) cc_final: 0.8461 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.8979 (tp30) cc_final: 0.8724 (tp30) REVERT: fA 2017 GLU cc_start: 0.9036 (tp30) cc_final: 0.8534 (tp30) REVERT: gA 2117 GLU cc_start: 0.8714 (mm-30) cc_final: 0.8492 (mm-30) REVERT: O 17 GLU cc_start: 0.9017 (tp30) cc_final: 0.8724 (tp30) REVERT: hA 117 GLU cc_start: 0.9050 (tp30) cc_final: 0.8789 (tp30) REVERT: iA 1012 LEU cc_start: 0.9623 (OUTLIER) cc_final: 0.9421 (mm) REVERT: jA 1117 GLU cc_start: 0.8967 (mm-30) cc_final: 0.8716 (mm-30) REVERT: lA 2117 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8544 (mm-30) REVERT: P 6 GLU cc_start: 0.7840 (tm-30) cc_final: 0.7561 (tm-30) REVERT: P 17 GLU cc_start: 0.9075 (mm-30) cc_final: 0.8787 (tp30) REVERT: oA 1120 LYS cc_start: 0.9611 (ttpt) cc_final: 0.9249 (tptm) REVERT: pA 2017 GLU cc_start: 0.9094 (tp30) cc_final: 0.8689 (tp30) REVERT: qA 2117 GLU cc_start: 0.9119 (mm-30) cc_final: 0.8895 (mm-30) REVERT: Q 17 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8518 (tp30) REVERT: sA 1006 GLU cc_start: 0.8150 (tp30) cc_final: 0.7642 (tp30) REVERT: sA 1017 GLU cc_start: 0.9024 (tp30) cc_final: 0.8705 (tp30) REVERT: tA 1117 GLU cc_start: 0.9027 (mm-30) cc_final: 0.8716 (mm-30) REVERT: uA 2017 GLU cc_start: 0.9095 (tp30) cc_final: 0.8591 (tp30) REVERT: vA 2117 GLU cc_start: 0.8926 (mm-30) cc_final: 0.8533 (mm-30) REVERT: R 6 GLU cc_start: 0.7891 (tm-30) cc_final: 0.7654 (tm-30) REVERT: R 17 GLU cc_start: 0.9015 (mm-30) cc_final: 0.8656 (tp30) REVERT: wA 117 GLU cc_start: 0.8953 (mm-30) cc_final: 0.8588 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8166 (tp30) cc_final: 0.7847 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8801 (mmm-85) cc_final: 0.8068 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9097 (tp30) cc_final: 0.8821 (tp30) REVERT: zA 2017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8729 (tp30) REVERT: 0A 2117 GLU cc_start: 0.8994 (mm-30) cc_final: 0.8679 (mm-30) REVERT: S 6 GLU cc_start: 0.8010 (tp30) cc_final: 0.7698 (tm-30) REVERT: S 17 GLU cc_start: 0.9104 (tp30) cc_final: 0.8733 (tp30) REVERT: 1A 117 GLU cc_start: 0.9080 (mm-30) cc_final: 0.8640 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8426 (tp30) cc_final: 0.8088 (tm-30) REVERT: 2A 1017 GLU cc_start: 0.9135 (tp30) cc_final: 0.8743 (tp30) REVERT: 3A 1117 GLU cc_start: 0.9000 (mm-30) cc_final: 0.8548 (mm-30) REVERT: 4A 2017 GLU cc_start: 0.9135 (tp30) cc_final: 0.8685 (tp30) REVERT: T 6 GLU cc_start: 0.7825 (tm-30) cc_final: 0.7302 (tm-30) REVERT: T 10 ARG cc_start: 0.8836 (mmm-85) cc_final: 0.8582 (tpp80) REVERT: 6A 119 LEU cc_start: 0.9496 (OUTLIER) cc_final: 0.9281 (mm) REVERT: 7A 1017 GLU cc_start: 0.9022 (tp30) cc_final: 0.8497 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8651 (mm-30) REVERT: 8A 1124 GLU cc_start: 0.9149 (mm-30) cc_final: 0.8917 (mm-30) REVERT: 9A 2017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8693 (tp30) REVERT: U 6 GLU cc_start: 0.8341 (tp30) cc_final: 0.7865 (tp30) REVERT: BB 110 ARG cc_start: 0.9289 (mtt180) cc_final: 0.9072 (mtp180) REVERT: BB 117 GLU cc_start: 0.8897 (mm-30) cc_final: 0.8582 (mm-30) REVERT: EB 2017 GLU cc_start: 0.9014 (tp30) cc_final: 0.8567 (tp30) REVERT: FB 2117 GLU cc_start: 0.9017 (tp30) cc_final: 0.8789 (tp30) REVERT: V 10 ARG cc_start: 0.9026 (OUTLIER) cc_final: 0.8558 (mtt-85) REVERT: V 17 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8649 (tp30) REVERT: HB 1006 GLU cc_start: 0.7778 (tm-30) cc_final: 0.7509 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8597 (mmm-85) cc_final: 0.8233 (mmm-85) REVERT: HB 1017 GLU cc_start: 0.9059 (tp30) cc_final: 0.8638 (tp30) REVERT: IB 1117 GLU cc_start: 0.9056 (mm-30) cc_final: 0.8734 (mm-30) REVERT: JB 2017 GLU cc_start: 0.8966 (tp30) cc_final: 0.8433 (tp30) REVERT: KB 2124 GLU cc_start: 0.9026 (mm-30) cc_final: 0.8612 (mm-30) REVERT: W 15 TYR cc_start: 0.9353 (t80) cc_final: 0.9078 (t80) REVERT: W 17 GLU cc_start: 0.9167 (tp30) cc_final: 0.8613 (tp30) REVERT: W 24 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8840 (tm-30) REVERT: LB 120 LYS cc_start: 0.9359 (tttt) cc_final: 0.8778 (tptm) REVERT: LB 124 GLU cc_start: 0.8830 (mm-30) cc_final: 0.8261 (mm-30) REVERT: MB 1010 ARG cc_start: 0.8973 (tpp80) cc_final: 0.8771 (mmm-85) REVERT: MB 1017 GLU cc_start: 0.9081 (tp30) cc_final: 0.8382 (tp30) REVERT: OB 2006 GLU cc_start: 0.8041 (tp30) cc_final: 0.7734 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9158 (tp30) cc_final: 0.8686 (tp30) REVERT: PB 2117 GLU cc_start: 0.8741 (OUTLIER) cc_final: 0.8428 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9216 (mm-30) cc_final: 0.8905 (mm-30) REVERT: X 6 GLU cc_start: 0.8360 (tp30) cc_final: 0.7838 (tm-30) REVERT: X 24 GLU cc_start: 0.9084 (tm-30) cc_final: 0.8651 (tm-30) REVERT: RB 1017 GLU cc_start: 0.8990 (mm-30) cc_final: 0.8554 (tp30) REVERT: SB 1106 GLU cc_start: 0.8388 (tm-30) cc_final: 0.8129 (tm-30) REVERT: SB 1110 ARG cc_start: 0.9205 (mtt180) cc_final: 0.8764 (tmt170) REVERT: TB 2017 GLU cc_start: 0.8914 (tp30) cc_final: 0.8659 (tp30) REVERT: UB 2117 GLU cc_start: 0.8872 (mm-30) cc_final: 0.8638 (mm-30) REVERT: VB 117 GLU cc_start: 0.8954 (tp30) cc_final: 0.8664 (tp30) REVERT: VB 120 LYS cc_start: 0.9699 (tttt) cc_final: 0.9330 (mmtt) outliers start: 251 outliers final: 204 residues processed: 1290 average time/residue: 0.2542 time to fit residues: 504.4100 Evaluate side-chains 1337 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 212 poor density : 1125 time to evaluate : 1.962 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 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 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 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 111 ILE Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2005 LEU Chi-restraints excluded: chain h residue 2018 ILE Chi-restraints excluded: chain h residue 2019 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 26 LEU Chi-restraints excluded: chain j residue 118 ILE Chi-restraints excluded: chain k residue 1025 ILE Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2010 ARG Chi-restraints excluded: chain m residue 2018 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain o residue 124 GLU Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain p residue 1025 ILE Chi-restraints excluded: chain q residue 1112 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 12 LEU 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 1026 LEU Chi-restraints excluded: chain w residue 2026 LEU Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1025 ILE Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 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 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 8 residue 118 ILE 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 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 FA residue 1111 ILE Chi-restraints excluded: chain GA residue 2025 ILE Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 18 ILE 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 JA residue 1026 LEU Chi-restraints excluded: chain KA residue 1118 ILE Chi-restraints excluded: chain KA residue 1124 GLU Chi-restraints excluded: chain K residue 4 ILE Chi-restraints excluded: chain K residue 19 LEU Chi-restraints excluded: chain K residue 25 ILE Chi-restraints excluded: chain K residue 26 LEU Chi-restraints excluded: chain NA residue 118 ILE Chi-restraints excluded: chain OA residue 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 L residue 25 ILE Chi-restraints excluded: chain L residue 26 LEU Chi-restraints excluded: chain TA residue 1012 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 2019 LEU 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 M residue 26 LEU Chi-restraints excluded: chain YA residue 1025 ILE Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain ZA residue 1119 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 19 LEU Chi-restraints excluded: chain N residue 26 LEU Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain eA residue 1124 GLU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain fA residue 2026 LEU Chi-restraints excluded: chain gA residue 2118 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1012 LEU Chi-restraints excluded: chain iA residue 1018 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 12 LEU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1012 LEU Chi-restraints excluded: chain nA residue 1018 ILE Chi-restraints excluded: chain 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 1025 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 xA residue 1025 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 1018 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 26 LEU Chi-restraints excluded: chain 6A residue 119 LEU Chi-restraints excluded: chain 7A residue 1019 LEU Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 8A residue 1111 ILE Chi-restraints excluded: chain 9A residue 2012 LEU 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 111 ILE Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1018 ILE Chi-restraints excluded: chain CB residue 1019 LEU Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain DB residue 1124 GLU Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 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 JB residue 2025 ILE Chi-restraints excluded: chain W residue 12 LEU Chi-restraints excluded: chain W residue 18 ILE 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 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2005 LEU Chi-restraints excluded: chain OB residue 2012 LEU Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain PB residue 2117 GLU 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 1004 ILE Chi-restraints excluded: chain RB residue 1018 ILE Chi-restraints excluded: chain RB residue 1019 LEU Chi-restraints excluded: chain RB residue 1025 ILE Chi-restraints excluded: chain RB residue 1026 LEU Chi-restraints excluded: chain SB residue 1118 ILE Chi-restraints excluded: chain TB residue 2018 ILE Chi-restraints excluded: chain TB residue 2025 ILE Chi-restraints excluded: chain Y residue 18 ILE Chi-restraints excluded: chain Y residue 19 LEU Chi-restraints excluded: chain Y residue 25 ILE Chi-restraints excluded: chain VB residue 118 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Chi-restraints excluded: chain YB residue 2018 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 245 optimal weight: 0.9990 chunk 272 optimal weight: 10.0000 chunk 135 optimal weight: 8.9990 chunk 278 optimal weight: 9.9990 chunk 76 optimal weight: 0.3980 chunk 81 optimal weight: 8.9990 chunk 127 optimal weight: 2.9990 chunk 230 optimal weight: 10.0000 chunk 45 optimal weight: 1.9990 chunk 63 optimal weight: 10.0000 chunk 108 optimal weight: 2.9990 overall best weight: 1.8788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: AB2101 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3482 r_free = 0.3482 target = 0.060620 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 23)----------------| | r_work = 0.3170 r_free = 0.3170 target = 0.048783 restraints weight = 130457.864| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 39)----------------| | r_work = 0.3228 r_free = 0.3228 target = 0.050587 restraints weight = 63973.953| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.3266 r_free = 0.3266 target = 0.051886 restraints weight = 39034.525| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 31)----------------| | r_work = 0.3285 r_free = 0.3285 target = 0.052499 restraints weight = 27387.211| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 22)----------------| | r_work = 0.3285 r_free = 0.3285 target = 0.052499 restraints weight = 21869.984| |-----------------------------------------------------------------------------| r_work (final): 0.3287 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8559 moved from start: 0.5388 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.053 34500 Z= 0.167 Angle : 0.821 12.934 46350 Z= 0.427 Chirality : 0.037 0.306 5550 Planarity : 0.003 0.029 6000 Dihedral : 3.113 12.849 4800 Min Nonbonded Distance : 2.271 Molprobity Statistics. All-atom Clashscore : 11.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 7.02 % Allowed : 38.19 % Favored : 54.79 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 6.18 (0.10), residues: 4050 helix: 3.96 (0.06), residues: 4050 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile ARG 0.007 0.000 ARG a1013 TYR 0.030 0.002 TYR B 15 HIS 0.002 0.000 HIS s2122 Details of bonding type rmsd covalent geometry : bond 0.00417 (34500) covalent geometry : angle 0.82116 (46350) hydrogen bonds : bond 0.02985 ( 3601) hydrogen bonds : angle 3.96833 (10803) ********************** 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 1445 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 221 poor density : 1224 time to evaluate : 1.365 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 17 GLU cc_start: 0.9109 (tp30) cc_final: 0.8826 (tp30) REVERT: A 20 LYS cc_start: 0.9300 (ttmm) cc_final: 0.9026 (ttmm) REVERT: a 1006 GLU cc_start: 0.7969 (tp30) cc_final: 0.7509 (tm-30) REVERT: a 1010 ARG cc_start: 0.9091 (mtt180) cc_final: 0.8736 (mmm-85) REVERT: c 2017 GLU cc_start: 0.9016 (tp30) cc_final: 0.8564 (tm-30) REVERT: e 117 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8743 (mm-30) REVERT: e 120 LYS cc_start: 0.9587 (tttt) cc_final: 0.9375 (tptm) REVERT: f 1017 GLU cc_start: 0.8994 (tp30) cc_final: 0.8448 (tp30) REVERT: h 2006 GLU cc_start: 0.8205 (tp30) cc_final: 0.7690 (tm-30) REVERT: h 2017 GLU cc_start: 0.9029 (tp30) cc_final: 0.8478 (tp30) REVERT: i 2117 GLU cc_start: 0.9118 (mm-30) cc_final: 0.8663 (mm-30) REVERT: C 17 GLU cc_start: 0.8958 (mm-30) cc_final: 0.8566 (tp30) REVERT: j 117 GLU cc_start: 0.8950 (mm-30) cc_final: 0.8618 (mm-30) REVERT: j 124 GLU cc_start: 0.9406 (mm-30) cc_final: 0.9123 (mm-30) REVERT: k 1017 GLU cc_start: 0.9025 (tp30) cc_final: 0.8525 (tp30) REVERT: m 2006 GLU cc_start: 0.7639 (tm-30) cc_final: 0.7087 (tm-30) REVERT: m 2010 ARG cc_start: 0.8405 (OUTLIER) cc_final: 0.7902 (mtm-85) REVERT: m 2017 GLU cc_start: 0.9029 (tp30) cc_final: 0.8488 (tp30) REVERT: n 2117 GLU cc_start: 0.8889 (mm-30) cc_final: 0.8502 (mm-30) REVERT: D 6 GLU cc_start: 0.8546 (mm-30) cc_final: 0.7627 (mm-30) REVERT: D 17 GLU cc_start: 0.9016 (tp30) cc_final: 0.8697 (tp30) REVERT: o 117 GLU cc_start: 0.9064 (mm-30) cc_final: 0.8810 (mm-30) REVERT: p 1006 GLU cc_start: 0.7941 (tp30) cc_final: 0.7720 (tm-30) REVERT: p 1010 ARG cc_start: 0.9109 (mmm-85) cc_final: 0.8657 (mmm-85) REVERT: p 1017 GLU cc_start: 0.9075 (tp30) cc_final: 0.8752 (tp30) REVERT: q 1117 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8562 (mm-30) REVERT: r 2006 GLU cc_start: 0.8298 (tp30) cc_final: 0.8051 (tm-30) REVERT: r 2017 GLU cc_start: 0.9029 (tp30) cc_final: 0.8633 (tm-30) REVERT: s 2117 GLU cc_start: 0.9083 (mm-30) cc_final: 0.8727 (mm-30) REVERT: E 6 GLU cc_start: 0.7811 (tp30) cc_final: 0.7490 (tm-30) REVERT: E 17 GLU cc_start: 0.9053 (tp30) cc_final: 0.8582 (tp30) REVERT: t 120 LYS cc_start: 0.9501 (tttt) cc_final: 0.9051 (ttpt) REVERT: t 124 GLU cc_start: 0.8832 (mm-30) cc_final: 0.8293 (mm-30) REVERT: u 1017 GLU cc_start: 0.9086 (tp30) cc_final: 0.8555 (tp30) REVERT: v 1110 ARG cc_start: 0.9391 (mtt180) cc_final: 0.8940 (mtm-85) REVERT: v 1117 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8538 (mm-30) REVERT: v 1124 GLU cc_start: 0.8909 (mm-30) cc_final: 0.8372 (mm-30) REVERT: w 2006 GLU cc_start: 0.8407 (mm-30) cc_final: 0.7593 (mm-30) REVERT: w 2017 GLU cc_start: 0.9085 (tp30) cc_final: 0.8619 (tp30) REVERT: F 6 GLU cc_start: 0.7653 (tm-30) cc_final: 0.6479 (tm-30) REVERT: F 10 ARG cc_start: 0.8567 (mmm-85) cc_final: 0.8151 (mpp80) REVERT: F 17 GLU cc_start: 0.8993 (mm-30) cc_final: 0.8522 (tp30) REVERT: y 117 GLU cc_start: 0.8928 (mm-30) cc_final: 0.8507 (mm-30) REVERT: 0 1117 GLU cc_start: 0.9145 (tp30) cc_final: 0.8892 (tp30) REVERT: 1 2006 GLU cc_start: 0.8366 (mm-30) cc_final: 0.7249 (mm-30) REVERT: 1 2012 LEU cc_start: 0.9676 (OUTLIER) cc_final: 0.9475 (mm) REVERT: G 17 GLU cc_start: 0.8951 (tp30) cc_final: 0.8500 (tp30) REVERT: 3 117 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8651 (mm-30) REVERT: 3 120 LYS cc_start: 0.9557 (tttt) cc_final: 0.8955 (ttpt) REVERT: 4 1017 GLU cc_start: 0.9114 (tp30) cc_final: 0.8592 (tp30) REVERT: 5 1110 ARG cc_start: 0.9445 (mtt180) cc_final: 0.9171 (mmm-85) REVERT: 5 1117 GLU cc_start: 0.8910 (mm-30) cc_final: 0.8573 (mm-30) REVERT: 6 2017 GLU cc_start: 0.9081 (tp30) cc_final: 0.8487 (tp30) REVERT: H 6 GLU cc_start: 0.8044 (tp30) cc_final: 0.7771 (tm-30) REVERT: H 17 GLU cc_start: 0.9009 (mm-30) cc_final: 0.8496 (tp30) REVERT: 8 117 GLU cc_start: 0.8953 (tp30) cc_final: 0.8676 (tp30) REVERT: 8 120 LYS cc_start: 0.9529 (tttt) cc_final: 0.9032 (ttpt) REVERT: 8 124 GLU cc_start: 0.8988 (mm-30) cc_final: 0.8654 (mm-30) REVERT: 9 1006 GLU cc_start: 0.7908 (tp30) cc_final: 0.7578 (tm-30) REVERT: 9 1010 ARG cc_start: 0.8961 (mmm-85) cc_final: 0.8455 (mmm-85) REVERT: 9 1017 GLU cc_start: 0.9095 (tp30) cc_final: 0.8695 (tp30) REVERT: AA 1117 GLU cc_start: 0.8949 (mm-30) cc_final: 0.8540 (mm-30) REVERT: BA 2006 GLU cc_start: 0.7815 (tm-30) cc_final: 0.6316 (tm-30) REVERT: BA 2010 ARG cc_start: 0.8668 (mmm-85) cc_final: 0.8285 (mpp80) REVERT: BA 2017 GLU cc_start: 0.9069 (tp30) cc_final: 0.8472 (tp30) REVERT: CA 2117 GLU cc_start: 0.8733 (mp0) cc_final: 0.8470 (mp0) REVERT: I 17 GLU cc_start: 0.9089 (mm-30) cc_final: 0.8705 (tp30) REVERT: DA 117 GLU cc_start: 0.9024 (mm-30) cc_final: 0.8688 (mm-30) REVERT: EA 1017 GLU cc_start: 0.9046 (tp30) cc_final: 0.8577 (tp30) REVERT: FA 1117 GLU cc_start: 0.9191 (mm-30) cc_final: 0.8753 (mm-30) REVERT: GA 2006 GLU cc_start: 0.8190 (tp30) cc_final: 0.7821 (tm-30) REVERT: HA 2124 GLU cc_start: 0.8754 (mm-30) cc_final: 0.8397 (mm-30) REVERT: J 12 LEU cc_start: 0.9632 (OUTLIER) cc_final: 0.9355 (mm) REVERT: J 17 GLU cc_start: 0.9146 (tp30) cc_final: 0.8718 (tp30) REVERT: IA 106 GLU cc_start: 0.8598 (tm-30) cc_final: 0.8236 (tm-30) REVERT: IA 110 ARG cc_start: 0.9363 (mtt180) cc_final: 0.9143 (mmm-85) REVERT: LA 2017 GLU cc_start: 0.9134 (tp30) cc_final: 0.8602 (tp30) REVERT: LA 2024 GLU cc_start: 0.9205 (tp30) cc_final: 0.8939 (tp30) REVERT: MA 2117 GLU cc_start: 0.8925 (mm-30) cc_final: 0.8662 (mm-30) REVERT: K 6 GLU cc_start: 0.8698 (mm-30) cc_final: 0.8215 (mm-30) REVERT: K 17 GLU cc_start: 0.9083 (tp30) cc_final: 0.8621 (tm-30) REVERT: OA 1006 GLU cc_start: 0.8610 (mm-30) cc_final: 0.8202 (tm-30) REVERT: OA 1010 ARG cc_start: 0.9056 (mmm-85) cc_final: 0.8734 (mmm-85) REVERT: OA 1017 GLU cc_start: 0.9150 (tp30) cc_final: 0.8702 (tp30) REVERT: PA 1106 GLU cc_start: 0.8517 (tm-30) cc_final: 0.7490 (tm-30) REVERT: PA 1110 ARG cc_start: 0.9422 (mtt180) cc_final: 0.9103 (mmm-85) REVERT: PA 1117 GLU cc_start: 0.8772 (mm-30) cc_final: 0.8412 (mm-30) REVERT: QA 2017 GLU cc_start: 0.9126 (tp30) cc_final: 0.8690 (tp30) REVERT: L 17 GLU cc_start: 0.8929 (mm-30) cc_final: 0.8517 (tp30) REVERT: SA 117 GLU cc_start: 0.9034 (mm-30) cc_final: 0.8491 (mm-30) REVERT: TA 1017 GLU cc_start: 0.9068 (tp30) cc_final: 0.8737 (tp30) REVERT: UA 1117 GLU cc_start: 0.8966 (mm-30) cc_final: 0.8662 (mm-30) REVERT: UA 1120 LYS cc_start: 0.9654 (tttt) cc_final: 0.8739 (tptm) REVERT: UA 1124 GLU cc_start: 0.9387 (tp30) cc_final: 0.9135 (mm-30) REVERT: VA 2017 GLU cc_start: 0.9079 (tp30) cc_final: 0.8846 (tp30) REVERT: WA 2120 LYS cc_start: 0.9564 (tttt) cc_final: 0.8879 (ttpt) REVERT: WA 2124 GLU cc_start: 0.8998 (mm-30) cc_final: 0.8600 (mm-30) REVERT: M 17 GLU cc_start: 0.9161 (tp30) cc_final: 0.8820 (tp30) REVERT: XA 117 GLU cc_start: 0.9049 (mm-30) cc_final: 0.8675 (mm-30) REVERT: YA 1006 GLU cc_start: 0.8104 (tm-30) cc_final: 0.7016 (tm-30) REVERT: YA 1010 ARG cc_start: 0.8619 (tpp80) cc_final: 0.8170 (mtm-85) REVERT: YA 1017 GLU cc_start: 0.9180 (tp30) cc_final: 0.8644 (tp30) REVERT: YA 1024 GLU cc_start: 0.9154 (tp30) cc_final: 0.8940 (tp30) REVERT: ZA 1113 ARG cc_start: 0.8959 (mtt180) cc_final: 0.8663 (mtm-85) REVERT: ZA 1117 GLU cc_start: 0.9098 (mm-30) cc_final: 0.8616 (mm-30) REVERT: aA 2017 GLU cc_start: 0.9035 (tp30) cc_final: 0.8412 (tp30) REVERT: N 6 GLU cc_start: 0.8215 (tp30) cc_final: 0.7844 (tm-30) REVERT: N 17 GLU cc_start: 0.9124 (tp30) cc_final: 0.8769 (tp30) REVERT: cA 124 GLU cc_start: 0.9304 (OUTLIER) cc_final: 0.8988 (mm-30) REVERT: dA 1006 GLU cc_start: 0.8229 (tp30) cc_final: 0.7679 (tm-30) REVERT: dA 1010 ARG cc_start: 0.8956 (mmm-85) cc_final: 0.8466 (mmm-85) REVERT: dA 1017 GLU cc_start: 0.9046 (tp30) cc_final: 0.8776 (tp30) REVERT: fA 2017 GLU cc_start: 0.9019 (tp30) cc_final: 0.8483 (tm-30) REVERT: gA 2117 GLU cc_start: 0.8725 (mm-30) cc_final: 0.8504 (mm-30) REVERT: O 17 GLU cc_start: 0.9012 (tp30) cc_final: 0.8710 (tp30) REVERT: hA 117 GLU cc_start: 0.9076 (tp30) cc_final: 0.8806 (tp30) REVERT: jA 1117 GLU cc_start: 0.8955 (mm-30) cc_final: 0.8698 (mm-30) REVERT: lA 2117 GLU cc_start: 0.8915 (mm-30) cc_final: 0.8546 (mm-30) REVERT: P 6 GLU cc_start: 0.7844 (tm-30) cc_final: 0.7576 (tm-30) REVERT: P 17 GLU cc_start: 0.9092 (mm-30) cc_final: 0.8756 (tp30) REVERT: nA 1006 GLU cc_start: 0.8476 (mm-30) cc_final: 0.7840 (mm-30) REVERT: oA 1120 LYS cc_start: 0.9622 (ttpt) cc_final: 0.9248 (tptm) REVERT: pA 2017 GLU cc_start: 0.9090 (tp30) cc_final: 0.8672 (tp30) REVERT: qA 2117 GLU cc_start: 0.9133 (mm-30) cc_final: 0.8905 (mm-30) REVERT: Q 17 GLU cc_start: 0.9062 (mm-30) cc_final: 0.8555 (tp30) REVERT: sA 1006 GLU cc_start: 0.8139 (tp30) cc_final: 0.7587 (tp30) REVERT: sA 1017 GLU cc_start: 0.9045 (tp30) cc_final: 0.8657 (tp30) REVERT: tA 1117 GLU cc_start: 0.9022 (mm-30) cc_final: 0.8686 (mm-30) REVERT: uA 2006 GLU cc_start: 0.8120 (tm-30) cc_final: 0.7827 (tm-30) REVERT: uA 2017 GLU cc_start: 0.9095 (tp30) cc_final: 0.8510 (tp30) REVERT: vA 2117 GLU cc_start: 0.8902 (mm-30) cc_final: 0.8537 (mm-30) REVERT: R 6 GLU cc_start: 0.7883 (tm-30) cc_final: 0.7606 (tm-30) REVERT: R 10 ARG cc_start: 0.8936 (mmm-85) cc_final: 0.8653 (mmm-85) REVERT: R 17 GLU cc_start: 0.9010 (mm-30) cc_final: 0.8691 (tp30) REVERT: wA 110 ARG cc_start: 0.9366 (mtt180) cc_final: 0.9153 (mmm-85) REVERT: wA 117 GLU cc_start: 0.8968 (mm-30) cc_final: 0.8599 (mm-30) REVERT: xA 1006 GLU cc_start: 0.8158 (tp30) cc_final: 0.7792 (tm-30) REVERT: xA 1010 ARG cc_start: 0.8816 (mmm-85) cc_final: 0.8216 (tpp80) REVERT: xA 1017 GLU cc_start: 0.9107 (tp30) cc_final: 0.8813 (tp30) REVERT: yA 1124 GLU cc_start: 0.8849 (mm-30) cc_final: 0.8509 (mp0) REVERT: zA 2017 GLU cc_start: 0.9149 (tp30) cc_final: 0.8726 (tp30) REVERT: 0A 2117 GLU cc_start: 0.9006 (mm-30) cc_final: 0.8683 (mm-30) REVERT: S 6 GLU cc_start: 0.8052 (tp30) cc_final: 0.7674 (tm-30) REVERT: S 17 GLU cc_start: 0.9071 (tp30) cc_final: 0.8689 (tp30) REVERT: 1A 117 GLU cc_start: 0.9098 (mm-30) cc_final: 0.8647 (mm-30) REVERT: 2A 1006 GLU cc_start: 0.8406 (tp30) cc_final: 0.8121 (tm-30) REVERT: 2A 1017 GLU cc_start: 0.9141 (tp30) cc_final: 0.8725 (tp30) REVERT: 3A 1117 GLU cc_start: 0.8985 (mm-30) cc_final: 0.8534 (mm-30) REVERT: 4A 2017 GLU cc_start: 0.9078 (tp30) cc_final: 0.8638 (tp30) REVERT: T 6 GLU cc_start: 0.7795 (tm-30) cc_final: 0.7369 (tm-30) REVERT: 7A 1006 GLU cc_start: 0.8472 (mm-30) cc_final: 0.8098 (mm-30) REVERT: 7A 1017 GLU cc_start: 0.9029 (tp30) cc_final: 0.8512 (tm-30) REVERT: 8A 1117 GLU cc_start: 0.9012 (mm-30) cc_final: 0.8759 (mm-30) REVERT: 8A 1124 GLU cc_start: 0.9183 (mm-30) cc_final: 0.8593 (mm-30) REVERT: 9A 2017 GLU cc_start: 0.9069 (tp30) cc_final: 0.8704 (tp30) REVERT: U 6 GLU cc_start: 0.8285 (tp30) cc_final: 0.7811 (tp30) REVERT: BB 110 ARG cc_start: 0.9250 (mtt180) cc_final: 0.9049 (mtp180) REVERT: BB 117 GLU cc_start: 0.8883 (mm-30) cc_final: 0.8576 (mm-30) REVERT: EB 2017 GLU cc_start: 0.8994 (tp30) cc_final: 0.8541 (tp30) REVERT: FB 2117 GLU cc_start: 0.9053 (tp30) cc_final: 0.8815 (tp30) REVERT: FB 2124 GLU cc_start: 0.9313 (mm-30) cc_final: 0.8891 (mm-30) REVERT: V 10 ARG cc_start: 0.9044 (OUTLIER) cc_final: 0.8567 (mtt-85) REVERT: V 17 GLU cc_start: 0.8972 (mm-30) cc_final: 0.8648 (tp30) REVERT: HB 1006 GLU cc_start: 0.7819 (tm-30) cc_final: 0.6913 (tm-30) REVERT: HB 1010 ARG cc_start: 0.8621 (mmm-85) cc_final: 0.8348 (tpp80) REVERT: HB 1017 GLU cc_start: 0.9075 (tp30) cc_final: 0.8735 (tp30) REVERT: IB 1117 GLU cc_start: 0.9082 (mm-30) cc_final: 0.8741 (mm-30) REVERT: JB 2017 GLU cc_start: 0.8957 (tp30) cc_final: 0.8419 (tp30) REVERT: KB 2124 GLU cc_start: 0.8970 (mm-30) cc_final: 0.8660 (mm-30) REVERT: W 17 GLU cc_start: 0.9145 (tp30) cc_final: 0.8690 (tp30) REVERT: W 24 GLU cc_start: 0.9154 (tm-30) cc_final: 0.8828 (tm-30) REVERT: LB 120 LYS cc_start: 0.9396 (tttt) cc_final: 0.8825 (tptm) REVERT: LB 124 GLU cc_start: 0.8862 (mm-30) cc_final: 0.8245 (mm-30) REVERT: MB 1010 ARG cc_start: 0.8943 (tpp80) cc_final: 0.8655 (mmm-85) REVERT: MB 1017 GLU cc_start: 0.9073 (tp30) cc_final: 0.8377 (tp30) REVERT: OB 2006 GLU cc_start: 0.7972 (tp30) cc_final: 0.7742 (tm-30) REVERT: OB 2017 GLU cc_start: 0.9142 (tp30) cc_final: 0.8577 (tp30) REVERT: PB 2117 GLU cc_start: 0.8758 (OUTLIER) cc_final: 0.8433 (mm-30) REVERT: PB 2124 GLU cc_start: 0.9269 (mm-30) cc_final: 0.8910 (mm-30) REVERT: X 6 GLU cc_start: 0.8359 (tp30) cc_final: 0.7834 (tm-30) REVERT: X 24 GLU cc_start: 0.9074 (tm-30) cc_final: 0.8645 (tm-30) REVERT: RB 1017 GLU cc_start: 0.9025 (mm-30) cc_final: 0.8592 (tp30) REVERT: SB 1106 GLU cc_start: 0.8373 (tm-30) cc_final: 0.8132 (tm-30) REVERT: SB 1110 ARG cc_start: 0.9182 (mtt180) cc_final: 0.8753 (tmt170) REVERT: TB 2017 GLU cc_start: 0.8952 (tp30) cc_final: 0.8719 (tp30) REVERT: UB 2117 GLU cc_start: 0.8885 (mm-30) cc_final: 0.8620 (mm-30) REVERT: Y 20 LYS cc_start: 0.9427 (ttmm) cc_final: 0.9120 (ttmm) REVERT: VB 117 GLU cc_start: 0.8928 (tp30) cc_final: 0.8651 (tp30) REVERT: VB 120 LYS cc_start: 0.9698 (tttt) cc_final: 0.9332 (mmtt) outliers start: 221 outliers final: 186 residues processed: 1296 average time/residue: 0.2292 time to fit residues: 458.0074 Evaluate side-chains 1345 residues out of total 3150 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 192 poor density : 1153 time to evaluate : 1.341 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Chi-restraints excluded: chain A residue 26 LEU Chi-restraints excluded: chain b residue 1118 ILE Chi-restraints excluded: chain c residue 2004 ILE Chi-restraints excluded: chain c residue 2026 LEU Chi-restraints excluded: chain d residue 2118 ILE Chi-restraints excluded: chain d residue 2124 GLU Chi-restraints excluded: chain B residue 25 ILE Chi-restraints excluded: chain B residue 26 LEU Chi-restraints excluded: chain e residue 112 LEU Chi-restraints excluded: chain f residue 1018 ILE Chi-restraints excluded: chain f residue 1026 LEU Chi-restraints excluded: chain h residue 2005 LEU Chi-restraints excluded: chain h residue 2018 ILE Chi-restraints excluded: chain h residue 2019 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 26 LEU Chi-restraints excluded: chain j residue 118 ILE Chi-restraints excluded: chain k residue 1025 ILE Chi-restraints excluded: chain k residue 1026 LEU Chi-restraints excluded: chain m residue 2010 ARG Chi-restraints excluded: chain m residue 2018 ILE Chi-restraints excluded: chain m residue 2025 ILE Chi-restraints excluded: chain n residue 2118 ILE Chi-restraints excluded: chain n residue 2124 GLU Chi-restraints excluded: chain D residue 4 ILE Chi-restraints excluded: chain D residue 25 ILE Chi-restraints excluded: chain p residue 1018 ILE Chi-restraints excluded: chain p residue 1025 ILE Chi-restraints excluded: chain q residue 1112 LEU Chi-restraints excluded: chain r residue 2025 ILE Chi-restraints excluded: chain s residue 2118 ILE Chi-restraints excluded: chain E residue 18 ILE Chi-restraints excluded: chain E residue 19 LEU Chi-restraints excluded: chain E residue 26 LEU Chi-restraints excluded: chain t residue 118 ILE Chi-restraints excluded: chain u residue 1018 ILE Chi-restraints excluded: chain u residue 1026 LEU Chi-restraints excluded: chain w residue 2026 LEU Chi-restraints excluded: chain F residue 25 ILE Chi-restraints excluded: chain F residue 26 LEU Chi-restraints excluded: chain z residue 1025 ILE Chi-restraints excluded: chain z residue 1026 LEU Chi-restraints excluded: chain 0 residue 1112 LEU Chi-restraints excluded: chain 0 residue 1118 ILE Chi-restraints excluded: chain 1 residue 2012 LEU Chi-restraints excluded: chain 1 residue 2025 ILE Chi-restraints excluded: chain 1 residue 2026 LEU Chi-restraints excluded: chain 2 residue 2118 ILE Chi-restraints excluded: chain G residue 18 ILE Chi-restraints excluded: chain 3 residue 118 ILE Chi-restraints excluded: chain 6 residue 2025 ILE Chi-restraints excluded: chain 7 residue 2118 ILE Chi-restraints excluded: chain H residue 25 ILE Chi-restraints excluded: chain 9 residue 1025 ILE Chi-restraints excluded: chain 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 1026 LEU Chi-restraints excluded: chain FA residue 1111 ILE Chi-restraints excluded: chain GA residue 2025 ILE Chi-restraints excluded: chain GA residue 2026 LEU Chi-restraints excluded: chain HA residue 2111 ILE Chi-restraints excluded: chain J residue 12 LEU Chi-restraints excluded: chain J residue 18 ILE Chi-restraints excluded: chain J residue 26 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 KA residue 1124 GLU Chi-restraints excluded: chain K residue 4 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 1004 ILE Chi-restraints excluded: chain OA residue 1018 ILE Chi-restraints excluded: chain OA residue 1025 ILE Chi-restraints excluded: chain L residue 26 LEU 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 2019 LEU 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 M residue 26 LEU Chi-restraints excluded: chain YA residue 1025 ILE Chi-restraints excluded: chain YA residue 1026 LEU Chi-restraints excluded: chain ZA residue 1112 LEU Chi-restraints excluded: chain ZA residue 1119 LEU Chi-restraints excluded: chain aA residue 2005 LEU Chi-restraints excluded: chain aA residue 2026 LEU Chi-restraints excluded: chain bA residue 2118 ILE Chi-restraints excluded: chain N residue 18 ILE Chi-restraints excluded: chain cA residue 124 GLU Chi-restraints excluded: chain dA residue 1025 ILE Chi-restraints excluded: chain dA residue 1026 LEU Chi-restraints excluded: chain fA residue 2025 ILE Chi-restraints excluded: chain fA residue 2026 LEU Chi-restraints excluded: chain gA residue 2118 ILE Chi-restraints excluded: chain O residue 26 LEU Chi-restraints excluded: chain hA residue 111 ILE Chi-restraints excluded: chain hA residue 118 ILE Chi-restraints excluded: chain iA residue 1018 ILE Chi-restraints excluded: chain iA residue 1026 LEU Chi-restraints excluded: chain jA residue 1118 ILE Chi-restraints excluded: chain jA residue 1124 GLU Chi-restraints excluded: chain kA residue 2018 ILE Chi-restraints excluded: chain kA residue 2025 ILE Chi-restraints excluded: chain kA residue 2026 LEU Chi-restraints excluded: chain P residue 12 LEU Chi-restraints excluded: chain P residue 25 ILE Chi-restraints excluded: chain P residue 26 LEU Chi-restraints excluded: chain mA residue 118 ILE Chi-restraints excluded: chain nA residue 1012 LEU Chi-restraints excluded: chain nA residue 1018 ILE Chi-restraints excluded: chain 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 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 xA residue 1025 ILE Chi-restraints excluded: chain zA residue 2004 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 26 LEU Chi-restraints excluded: chain 7A residue 1019 LEU Chi-restraints excluded: chain 7A residue 1026 LEU Chi-restraints excluded: chain 8A residue 1111 ILE Chi-restraints excluded: chain 9A residue 2012 LEU 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 111 ILE Chi-restraints excluded: chain BB residue 118 ILE Chi-restraints excluded: chain CB residue 1018 ILE Chi-restraints excluded: chain CB residue 1019 LEU Chi-restraints excluded: chain DB residue 1118 ILE Chi-restraints excluded: chain DB residue 1124 GLU Chi-restraints excluded: chain EB residue 2025 ILE Chi-restraints excluded: chain FB residue 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 JB residue 2025 ILE Chi-restraints excluded: chain JB residue 2026 LEU Chi-restraints excluded: chain W residue 18 ILE Chi-restraints excluded: chain W residue 25 ILE Chi-restraints excluded: chain W residue 26 LEU Chi-restraints excluded: chain MB residue 1025 ILE Chi-restraints excluded: chain MB residue 1026 LEU Chi-restraints excluded: chain OB residue 2005 LEU Chi-restraints excluded: chain OB residue 2012 LEU Chi-restraints excluded: chain OB residue 2026 LEU Chi-restraints excluded: chain PB residue 2111 ILE Chi-restraints excluded: chain PB residue 2117 GLU 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 1004 ILE Chi-restraints excluded: chain RB residue 1018 ILE Chi-restraints excluded: chain RB residue 1019 LEU 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 19 LEU Chi-restraints excluded: chain Y residue 25 ILE Chi-restraints excluded: chain WB residue 1025 ILE Chi-restraints excluded: chain XB residue 1118 ILE Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 300 random chunks: chunk 30 optimal weight: 7.9990 chunk 260 optimal weight: 10.0000 chunk 9 optimal weight: 1.9990 chunk 146 optimal weight: 0.0770 chunk 172 optimal weight: 3.9990 chunk 2 optimal weight: 10.0000 chunk 244 optimal weight: 0.6980 chunk 150 optimal weight: 8.9990 chunk 56 optimal weight: 3.9990 chunk 71 optimal weight: 9.9990 chunk 116 optimal weight: 8.9990 overall best weight: 2.1544 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 5A2122 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3481 r_free = 0.3481 target = 0.060408 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.3168 r_free = 0.3168 target = 0.048581 restraints weight = 130356.409| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.3226 r_free = 0.3226 target = 0.050382 restraints weight = 64265.461| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.3256 r_free = 0.3256 target = 0.051445 restraints weight = 39225.267| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 20)----------------| | r_work = 0.3277 r_free = 0.3277 target = 0.052244 restraints weight = 28584.260| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 42)----------------| | r_work = 0.3299 r_free = 0.3299 target = 0.053044 restraints weight = 23786.113| |-----------------------------------------------------------------------------| r_work (final): 0.3303 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8548 moved from start: 0.5462 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= 0.170 Angle : 0.833 12.380 46350 Z= 0.434 Chirality : 0.037 0.288 5550 Planarity : 0.003 0.052 6000 Dihedral : 3.107 13.035 4800 Min Nonbonded Distance : 2.276 Molprobity Statistics. All-atom Clashscore : 11.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 6.86 % Allowed : 39.65 % Favored : 53.49 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 6.02 (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 ARG 0.007 0.001 ARG a1013 TYR 0.027 0.002 TYR7A1015 HIS 0.007 0.000 HIS 3 122 Details of bonding type rmsd covalent geometry : bond 0.00427 (34500) covalent geometry : angle 0.83282 (46350) hydrogen bonds : bond 0.03021 ( 3601) hydrogen bonds : angle 4.03239 (10803) =============================================================================== Job complete usr+sys time: 8391.62 seconds wall clock time: 144 minutes 25.13 seconds (8665.13 seconds total)