Starting phenix.real_space_refine on Thu Jun 19 17:59:02 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6wl9_21818/06_2025/6wl9_21818.cif Found real_map, /net/cci-nas-00/data/ceres_data/6wl9_21818/06_2025/6wl9_21818.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6wl9_21818/06_2025/6wl9_21818.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6wl9_21818/06_2025/6wl9_21818.map" model { file = "/net/cci-nas-00/data/ceres_data/6wl9_21818/06_2025/6wl9_21818.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6wl9_21818/06_2025/6wl9_21818.cif" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 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 15080 2.51 5 N 3848 2.21 5 O 4472 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 23400 Number of models: 1 Model: "" Number of chains: 104 Chain: "A" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "0" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "B" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "1" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "C" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "2" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "D" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "3" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "E" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "4" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "F" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "5" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "G" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "6" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "H" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "7" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "I" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "8" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "J" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "9" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "K" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "AA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "L" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "BA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "M" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "CA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "N" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "DA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "O" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "EA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "P" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "FA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Q" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "GA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "R" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "HA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "S" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "IA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "T" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "JA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "U" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "KA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "V" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "LA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "W" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "MA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "X" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "NA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Y" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "OA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Z" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "PA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "a" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "QA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "b" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "RA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "c" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "SA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "d" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "TA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "e" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "UA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "f" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "VA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "g" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "WA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "h" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "XA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "i" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "YA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "j" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "ZA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "k" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "aA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "l" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "bA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "m" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "cA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "n" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "dA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "o" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "eA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "p" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "fA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "q" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "gA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "r" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "hA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "s" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "iA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "t" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "jA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "u" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "kA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "v" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "lA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "w" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "mA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "x" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "nA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "y" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "oA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "z" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "pA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Time building chain proxies: 14.68, per 1000 atoms: 0.63 Number of scatterers: 23400 At special positions: 0 Unit cell: (119.88, 119.88, 133.92, 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 4472 8.00 N 3848 7.00 C 15080 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: 6.24 Conformation dependent library (CDL) restraints added in 2.7 seconds 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6032 Finding SS restraints... Secondary structure from input PDB file: 104 helices and 0 sheets defined 96.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.06 Creating SS restraints... Processing helix chain 'A' and resid 1 through 29 removed outlier: 3.714A pdb=" N LEU A 5 " --> pdb=" O GLN A 1 " (cutoff:3.500A) Processing helix chain '0' and resid 102 through 129 Processing helix chain 'B' and resid 2 through 29 Processing helix chain '1' and resid 102 through 129 Processing helix chain 'C' and resid 2 through 29 Processing helix chain '2' and resid 102 through 129 Processing helix chain 'D' and resid 2 through 29 Processing helix chain '3' and resid 102 through 129 Processing helix chain 'E' and resid 2 through 29 Processing helix chain '4' and resid 102 through 129 Processing helix chain 'F' and resid 2 through 29 Processing helix chain '5' and resid 102 through 129 Processing helix chain 'G' and resid 2 through 29 Processing helix chain '6' and resid 102 through 129 Processing helix chain 'H' and resid 2 through 29 Processing helix chain '7' and resid 102 through 129 Processing helix chain 'I' and resid 2 through 29 Processing helix chain '8' and resid 102 through 129 Processing helix chain 'J' and resid 2 through 29 Processing helix chain '9' and resid 102 through 129 Processing helix chain 'K' and resid 2 through 29 Processing helix chain 'AA' and resid 102 through 129 Processing helix chain 'L' and resid 2 through 29 Processing helix chain 'BA' and resid 102 through 129 Processing helix chain 'M' and resid 2 through 29 Processing helix chain 'CA' and resid 102 through 129 Processing helix chain 'N' and resid 2 through 29 Processing helix chain 'DA' and resid 102 through 129 Processing helix chain 'O' and resid 2 through 29 Processing helix chain 'EA' and resid 102 through 129 Processing helix chain 'P' and resid 2 through 29 Processing helix chain 'FA' and resid 102 through 129 Processing helix chain 'Q' and resid 2 through 29 Processing helix chain 'GA' and resid 102 through 129 Processing helix chain 'R' and resid 2 through 29 Processing helix chain 'HA' and resid 102 through 129 Processing helix chain 'S' and resid 2 through 29 Processing helix chain 'IA' and resid 102 through 129 Processing helix chain 'T' and resid 2 through 29 Processing helix chain 'JA' and resid 102 through 129 Processing helix chain 'U' and resid 2 through 29 Processing helix chain 'KA' and resid 102 through 129 Processing helix chain 'V' and resid 2 through 29 Processing helix chain 'LA' and resid 102 through 129 Processing helix chain 'W' and resid 2 through 29 Processing helix chain 'MA' and resid 102 through 129 Processing helix chain 'X' and resid 2 through 29 Processing helix chain 'NA' and resid 102 through 129 Processing helix chain 'Y' and resid 2 through 29 Processing helix chain 'OA' and resid 102 through 129 Processing helix chain 'Z' and resid 2 through 29 Processing helix chain 'PA' and resid 102 through 129 Processing helix chain 'a' and resid 2 through 29 Processing helix chain 'QA' and resid 102 through 129 Processing helix chain 'b' and resid 2 through 29 Processing helix chain 'RA' and resid 102 through 129 Processing helix chain 'c' and resid 2 through 29 Processing helix chain 'SA' and resid 102 through 129 Processing helix chain 'd' and resid 2 through 29 Processing helix chain 'TA' and resid 102 through 129 Processing helix chain 'e' and resid 2 through 29 Processing helix chain 'UA' and resid 102 through 129 Processing helix chain 'f' and resid 2 through 29 Processing helix chain 'VA' and resid 102 through 129 Processing helix chain 'g' and resid 2 through 29 Processing helix chain 'WA' and resid 102 through 129 Processing helix chain 'h' and resid 2 through 29 Processing helix chain 'XA' and resid 102 through 129 Processing helix chain 'i' and resid 2 through 29 Processing helix chain 'YA' and resid 102 through 129 Processing helix chain 'j' and resid 2 through 29 Processing helix chain 'ZA' and resid 102 through 129 Processing helix chain 'k' and resid 2 through 29 Processing helix chain 'aA' and resid 102 through 129 Processing helix chain 'l' and resid 2 through 29 Processing helix chain 'bA' and resid 102 through 129 Processing helix chain 'm' and resid 2 through 29 Processing helix chain 'cA' and resid 102 through 129 Processing helix chain 'n' and resid 2 through 29 Processing helix chain 'dA' and resid 102 through 129 Processing helix chain 'o' and resid 2 through 29 Processing helix chain 'eA' and resid 102 through 129 Processing helix chain 'p' and resid 2 through 29 Processing helix chain 'fA' and resid 102 through 129 Processing helix chain 'q' and resid 2 through 29 Processing helix chain 'gA' and resid 102 through 129 Processing helix chain 'r' and resid 2 through 29 Processing helix chain 'hA' and resid 102 through 129 Processing helix chain 's' and resid 2 through 29 Processing helix chain 'iA' and resid 102 through 129 Processing helix chain 't' and resid 2 through 29 Processing helix chain 'jA' and resid 102 through 129 Processing helix chain 'u' and resid 2 through 29 Processing helix chain 'kA' and resid 102 through 129 Processing helix chain 'v' and resid 2 through 29 Processing helix chain 'lA' and resid 102 through 129 Processing helix chain 'w' and resid 2 through 29 Processing helix chain 'mA' and resid 102 through 129 Processing helix chain 'x' and resid 2 through 29 Processing helix chain 'nA' and resid 102 through 129 Processing helix chain 'y' and resid 2 through 29 Processing helix chain 'oA' and resid 102 through 129 Processing helix chain 'z' and resid 2 through 29 Processing helix chain 'pA' and resid 102 through 129 2496 hydrogen bonds defined for protein. 7488 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: 9.53 Time building geometry restraints manager: 7.26 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: 4368 1.29 - 1.35: 3328 1.35 - 1.41: 1040 1.41 - 1.48: 3016 1.48 - 1.54: 11752 Bond restraints: 23504 Sorted by residual: bond pdb=" CA ILEDA 111 " pdb=" C ILEDA 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 8.05e-01 bond pdb=" CA ILE 8 111 " pdb=" C ILE 8 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.94e-01 bond pdb=" CA ILE 0 111 " pdb=" C ILE 0 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.85e-01 bond pdb=" CA ILEdA 111 " pdb=" C ILEdA 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.81e-01 bond pdb=" CA ILEKA 111 " pdb=" C ILEKA 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.78e-01 ... (remaining 23499 not shown) Histogram of bond angle deviations from ideal: 0.00 - 0.56: 24269 0.56 - 1.12: 6044 1.12 - 1.68: 811 1.68 - 2.25: 180 2.25 - 2.81: 208 Bond angle restraints: 31512 Sorted by residual: angle pdb=" C GLNaA 101 " pdb=" N ALAaA 102 " pdb=" CA ALAaA 102 " ideal model delta sigma weight residual 120.38 122.78 -2.40 1.46e+00 4.69e-01 2.70e+00 angle pdb=" C GLNcA 101 " pdb=" N ALAcA 102 " pdb=" CA ALAcA 102 " ideal model delta sigma weight residual 120.38 122.78 -2.40 1.46e+00 4.69e-01 2.69e+00 angle pdb=" C GLNBA 101 " pdb=" N ALABA 102 " pdb=" CA ALABA 102 " ideal model delta sigma weight residual 120.38 122.77 -2.39 1.46e+00 4.69e-01 2.69e+00 angle pdb=" C GLNYA 101 " pdb=" N ALAYA 102 " pdb=" CA ALAYA 102 " ideal model delta sigma weight residual 120.38 122.77 -2.39 1.46e+00 4.69e-01 2.69e+00 angle pdb=" C GLNfA 101 " pdb=" N ALAfA 102 " pdb=" CA ALAfA 102 " ideal model delta sigma weight residual 120.38 122.77 -2.39 1.46e+00 4.69e-01 2.68e+00 ... (remaining 31507 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.23: 12636 11.23 - 22.46: 1352 22.46 - 33.69: 728 33.69 - 44.92: 156 44.92 - 56.15: 104 Dihedral angle restraints: 14976 sinusoidal: 5928 harmonic: 9048 Sorted by residual: dihedral pdb=" N LYS i 17 " pdb=" CA LYS i 17 " pdb=" CB LYS i 17 " pdb=" CG LYS i 17 " ideal model delta sinusoidal sigma weight residual 180.00 -140.24 -39.76 3 1.50e+01 4.44e-03 7.06e+00 dihedral pdb=" N LYS J 17 " pdb=" CA LYS J 17 " pdb=" CB LYS J 17 " pdb=" CG LYS J 17 " ideal model delta sinusoidal sigma weight residual -180.00 -140.24 -39.76 3 1.50e+01 4.44e-03 7.06e+00 dihedral pdb=" N LYS f 17 " pdb=" CA LYS f 17 " pdb=" CB LYS f 17 " pdb=" CG LYS f 17 " ideal model delta sinusoidal sigma weight residual -180.00 -140.24 -39.76 3 1.50e+01 4.44e-03 7.06e+00 ... (remaining 14973 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.023: 2187 0.023 - 0.046: 673 0.046 - 0.068: 556 0.068 - 0.091: 273 0.091 - 0.114: 159 Chirality restraints: 3848 Sorted by residual: chirality pdb=" CA ILE A 11 " pdb=" N ILE A 11 " pdb=" C ILE A 11 " pdb=" CB ILE A 11 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.11 2.00e-01 2.50e+01 3.25e-01 chirality pdb=" CA ILE k 11 " pdb=" N ILE k 11 " pdb=" C ILE k 11 " pdb=" CB ILE k 11 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.11 2.00e-01 2.50e+01 3.24e-01 chirality pdb=" CA ILE V 11 " pdb=" N ILE V 11 " pdb=" C ILE V 11 " pdb=" CB ILE V 11 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.11 2.00e-01 2.50e+01 3.22e-01 ... (remaining 3845 not shown) Planarity restraints: 3952 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA Z 23 " 0.003 2.00e-02 2.50e+03 5.73e-03 3.28e-01 pdb=" C ALA Z 23 " -0.010 2.00e-02 2.50e+03 pdb=" O ALA Z 23 " 0.004 2.00e-02 2.50e+03 pdb=" N GLU Z 24 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA p 23 " 0.003 2.00e-02 2.50e+03 5.73e-03 3.28e-01 pdb=" C ALA p 23 " -0.010 2.00e-02 2.50e+03 pdb=" O ALA p 23 " 0.004 2.00e-02 2.50e+03 pdb=" N GLU p 24 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA w 23 " -0.003 2.00e-02 2.50e+03 5.70e-03 3.25e-01 pdb=" C ALA w 23 " 0.010 2.00e-02 2.50e+03 pdb=" O ALA w 23 " -0.004 2.00e-02 2.50e+03 pdb=" N GLU w 24 " -0.003 2.00e-02 2.50e+03 ... (remaining 3949 not shown) Histogram of nonbonded interaction distances: 2.05 - 2.62: 225 2.62 - 3.19: 25803 3.19 - 3.76: 38702 3.76 - 4.33: 53045 4.33 - 4.90: 73527 Nonbonded interactions: 191302 Sorted by model distance: nonbonded pdb=" O GLN H 29 " pdb=" N ALA d 2 " model vdw 2.052 3.120 nonbonded pdb=" O GLN K 29 " pdb=" N GLN L 1 " model vdw 2.098 3.120 nonbonded pdb=" O GLN B 29 " pdb=" N ALA X 2 " model vdw 2.114 3.120 nonbonded pdb=" N GLN Y 1 " pdb=" O GLN u 29 " model vdw 2.133 3.120 nonbonded pdb=" O GLN b 29 " pdb=" N GLN x 1 " model vdw 2.161 3.120 ... (remaining 191297 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: 0.02 Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' 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' 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 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.910 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: 0.860 Check model and map are aligned: 0.170 Set scattering table: 0.220 Process input model: 53.750 Find NCS groups from input model: 1.130 Set up NCS constraints: 0.480 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:3.090 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 61.640 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8803 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 23504 Z= 0.315 Angle : 0.530 2.806 31512 Z= 0.341 Chirality : 0.041 0.114 3848 Planarity : 0.002 0.006 3952 Dihedral : 13.185 56.148 8944 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 24.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 0.00 % Allowed : 11.90 % Favored : 88.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.21 (0.13), residues: 2808 helix: 0.89 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIShA 122 TYR 0.003 0.001 TYR U 15 Details of bonding type rmsd hydrogen bonds : bond 0.05415 ( 2496) hydrogen bonds : angle 5.34591 ( 7488) covalent geometry : bond 0.00601 (23504) covalent geometry : angle 0.53017 (31512) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1521 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1521 time to evaluate : 2.789 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 LYS cc_start: 0.9640 (mtpt) cc_final: 0.9330 (mtmm) REVERT: A 24 GLU cc_start: 0.9549 (tp30) cc_final: 0.9183 (tm-30) REVERT: 0 113 LYS cc_start: 0.9689 (mttt) cc_final: 0.9437 (mtpp) REVERT: 0 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9532 (mmmm) REVERT: 0 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9145 (mt) REVERT: 0 125 ILE cc_start: 0.9333 (mm) cc_final: 0.9086 (pt) REVERT: B 13 LYS cc_start: 0.9690 (mtpt) cc_final: 0.9442 (mtmm) REVERT: B 15 TYR cc_start: 0.9603 (t80) cc_final: 0.9356 (t80) REVERT: B 20 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9161 (tm-30) REVERT: B 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.8842 (tm-30) REVERT: 1 117 LYS cc_start: 0.9640 (mttm) cc_final: 0.9338 (mmmm) REVERT: 1 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9378 (mt) REVERT: C 13 LYS cc_start: 0.9702 (mtpt) cc_final: 0.9392 (mtmm) REVERT: C 27 LYS cc_start: 0.9738 (tttt) cc_final: 0.9413 (ttpp) REVERT: 2 110 GLU cc_start: 0.9542 (tt0) cc_final: 0.9311 (mt-10) REVERT: 2 113 LYS cc_start: 0.9735 (mttt) cc_final: 0.9480 (mtmm) REVERT: 2 117 LYS cc_start: 0.9645 (mttm) cc_final: 0.9399 (mmmm) REVERT: 2 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9419 (mt) REVERT: D 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9382 (mtmm) REVERT: D 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9132 (tm-30) REVERT: D 27 LYS cc_start: 0.9642 (tttt) cc_final: 0.9440 (ptmm) REVERT: 3 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.9348 (mt-10) REVERT: 3 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9461 (mtpp) REVERT: 3 119 LEU cc_start: 0.9674 (mt) cc_final: 0.9459 (mt) REVERT: E 6 LYS cc_start: 0.9689 (mttt) cc_final: 0.9269 (mtmm) REVERT: E 10 GLU cc_start: 0.9590 (tp30) cc_final: 0.9205 (mm-30) REVERT: E 15 TYR cc_start: 0.9682 (t80) cc_final: 0.9454 (t80) REVERT: E 24 GLU cc_start: 0.9569 (tp30) cc_final: 0.9310 (tm-30) REVERT: E 27 LYS cc_start: 0.9558 (tttt) cc_final: 0.9250 (ptmm) REVERT: 4 106 LYS cc_start: 0.9542 (ptpt) cc_final: 0.9245 (ptpp) REVERT: 4 110 GLU cc_start: 0.9580 (tt0) cc_final: 0.9374 (mt-10) REVERT: 4 119 LEU cc_start: 0.9660 (mt) cc_final: 0.9384 (mt) REVERT: F 13 LYS cc_start: 0.9509 (mtpt) cc_final: 0.9254 (mtmm) REVERT: F 27 LYS cc_start: 0.9375 (tttt) cc_final: 0.9086 (ptmm) REVERT: 5 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9462 (mtmm) REVERT: 5 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9374 (mmmm) REVERT: 5 125 ILE cc_start: 0.9240 (mm) cc_final: 0.8989 (pt) REVERT: G 20 GLU cc_start: 0.9421 (tm-30) cc_final: 0.9182 (tm-30) REVERT: G 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.9153 (tm-30) REVERT: 6 113 LYS cc_start: 0.9668 (mttt) cc_final: 0.9457 (mtpp) REVERT: 6 119 LEU cc_start: 0.9604 (mt) cc_final: 0.9332 (mt) REVERT: 6 125 ILE cc_start: 0.9327 (mm) cc_final: 0.9110 (pt) REVERT: H 13 LYS cc_start: 0.9563 (mtpt) cc_final: 0.9214 (mtmm) REVERT: H 20 GLU cc_start: 0.9457 (tm-30) cc_final: 0.9196 (tm-30) REVERT: H 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9239 (tm-30) REVERT: 7 106 LYS cc_start: 0.9583 (ptpt) cc_final: 0.9236 (ptpp) REVERT: 7 110 GLU cc_start: 0.9614 (tt0) cc_final: 0.9327 (mt-10) REVERT: 7 119 LEU cc_start: 0.9666 (mt) cc_final: 0.9409 (mt) REVERT: I 13 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9442 (mtmm) REVERT: I 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9061 (tm-30) REVERT: I 24 GLU cc_start: 0.9498 (tp30) cc_final: 0.8858 (tm-30) REVERT: 8 117 LYS cc_start: 0.9625 (mttm) cc_final: 0.9355 (mmmm) REVERT: J 10 GLU cc_start: 0.9606 (tp30) cc_final: 0.9355 (mm-30) REVERT: J 20 GLU cc_start: 0.9409 (tm-30) cc_final: 0.9036 (tm-30) REVERT: J 24 GLU cc_start: 0.9479 (tp30) cc_final: 0.8960 (tm-30) REVERT: 9 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9430 (mmmm) REVERT: 9 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9286 (mt) REVERT: 9 125 ILE cc_start: 0.9377 (mm) cc_final: 0.9166 (pt) REVERT: K 13 LYS cc_start: 0.9698 (mtpt) cc_final: 0.9359 (mtmm) REVERT: K 15 TYR cc_start: 0.9665 (t80) cc_final: 0.9450 (t80) REVERT: K 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9227 (mm) REVERT: AA 106 LYS cc_start: 0.9485 (ptpt) cc_final: 0.9196 (ptpp) REVERT: AA 110 GLU cc_start: 0.9570 (tt0) cc_final: 0.9328 (mt-10) REVERT: AA 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9504 (mmmm) REVERT: AA 119 LEU cc_start: 0.9639 (mt) cc_final: 0.9357 (mt) REVERT: AA 125 ILE cc_start: 0.9363 (mm) cc_final: 0.9108 (pt) REVERT: L 10 GLU cc_start: 0.9585 (tp30) cc_final: 0.9089 (mm-30) REVERT: L 20 GLU cc_start: 0.9481 (tm-30) cc_final: 0.9244 (tm-30) REVERT: L 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9228 (tm-30) REVERT: L 27 LYS cc_start: 0.9392 (tttt) cc_final: 0.9082 (ptmm) REVERT: BA 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9486 (mtpp) REVERT: BA 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9345 (mmmm) REVERT: BA 119 LEU cc_start: 0.9620 (mt) cc_final: 0.9360 (mt) REVERT: BA 125 ILE cc_start: 0.9351 (mm) cc_final: 0.9146 (pt) REVERT: M 6 LYS cc_start: 0.9540 (mttt) cc_final: 0.9174 (mtmm) REVERT: M 10 GLU cc_start: 0.9616 (tp30) cc_final: 0.8988 (mm-30) REVERT: M 13 LYS cc_start: 0.9620 (mtpt) cc_final: 0.9397 (mtpp) REVERT: M 24 GLU cc_start: 0.9555 (tp30) cc_final: 0.9152 (tm-30) REVERT: M 27 LYS cc_start: 0.9651 (tttt) cc_final: 0.9438 (ptmm) REVERT: CA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9362 (mtmm) REVERT: CA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9440 (mmmm) REVERT: CA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9264 (mt) REVERT: CA 125 ILE cc_start: 0.9403 (mm) cc_final: 0.9178 (pt) REVERT: N 13 LYS cc_start: 0.9714 (mtpt) cc_final: 0.9475 (mtmm) REVERT: N 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.9295 (tm-30) REVERT: DA 106 LYS cc_start: 0.9521 (ptpt) cc_final: 0.9128 (ptmm) REVERT: DA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9373 (mt-10) REVERT: DA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9371 (mtpp) REVERT: DA 117 LYS cc_start: 0.9705 (mttm) cc_final: 0.9445 (mmmm) REVERT: DA 119 LEU cc_start: 0.9618 (mt) cc_final: 0.9349 (mt) REVERT: DA 125 ILE cc_start: 0.9469 (mm) cc_final: 0.9254 (pt) REVERT: O 13 LYS cc_start: 0.9573 (mtpt) cc_final: 0.9312 (mtmm) REVERT: O 24 GLU cc_start: 0.9437 (tp30) cc_final: 0.8963 (tm-30) REVERT: O 27 LYS cc_start: 0.9595 (tttt) cc_final: 0.9392 (ptmm) REVERT: EA 106 LYS cc_start: 0.9649 (ptpt) cc_final: 0.9426 (ptpp) REVERT: P 13 LYS cc_start: 0.9676 (mtpt) cc_final: 0.9380 (mtmm) REVERT: P 19 LEU cc_start: 0.9670 (mm) cc_final: 0.9375 (mm) REVERT: P 24 GLU cc_start: 0.9528 (tp30) cc_final: 0.9232 (tm-30) REVERT: P 27 LYS cc_start: 0.9589 (tttt) cc_final: 0.9266 (ptmm) REVERT: FA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9321 (mtmm) REVERT: FA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9403 (mmmm) REVERT: FA 119 LEU cc_start: 0.9674 (mt) cc_final: 0.9470 (mt) REVERT: Q 20 GLU cc_start: 0.9439 (tm-30) cc_final: 0.9235 (tm-30) REVERT: Q 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.9218 (tm-30) REVERT: GA 113 LYS cc_start: 0.9628 (mttt) cc_final: 0.9376 (mtpp) REVERT: GA 117 LYS cc_start: 0.9711 (mttm) cc_final: 0.9438 (mmmm) REVERT: GA 119 LEU cc_start: 0.9603 (mt) cc_final: 0.9336 (mt) REVERT: R 20 GLU cc_start: 0.9420 (tm-30) cc_final: 0.9216 (tm-30) REVERT: HA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9482 (mtpp) REVERT: HA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9433 (mmmm) REVERT: S 13 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9284 (mtmm) REVERT: S 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9282 (tm-30) REVERT: IA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9394 (mmmm) REVERT: IA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9302 (mt) REVERT: T 20 GLU cc_start: 0.9475 (tm-30) cc_final: 0.9274 (tm-30) REVERT: JA 106 LYS cc_start: 0.9638 (ptpt) cc_final: 0.9296 (ptpp) REVERT: JA 110 GLU cc_start: 0.9583 (tt0) cc_final: 0.9377 (mt-10) REVERT: JA 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9438 (mtpp) REVERT: JA 119 LEU cc_start: 0.9664 (mt) cc_final: 0.9414 (mt) REVERT: U 6 LYS cc_start: 0.9640 (mttt) cc_final: 0.9118 (mtmm) REVERT: U 10 GLU cc_start: 0.9575 (tp30) cc_final: 0.9151 (mm-30) REVERT: U 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9173 (tm-30) REVERT: U 27 LYS cc_start: 0.9614 (tttt) cc_final: 0.9230 (ttpp) REVERT: KA 106 LYS cc_start: 0.9720 (ptpt) cc_final: 0.9435 (ptpp) REVERT: KA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9390 (mtmm) REVERT: V 6 LYS cc_start: 0.9686 (mttt) cc_final: 0.9067 (mtpp) REVERT: V 10 GLU cc_start: 0.9581 (tp30) cc_final: 0.8977 (mm-30) REVERT: V 24 GLU cc_start: 0.9481 (tp30) cc_final: 0.9063 (tm-30) REVERT: V 27 LYS cc_start: 0.9582 (tttt) cc_final: 0.9363 (ptmm) REVERT: LA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9219 (mt-10) REVERT: LA 113 LYS cc_start: 0.9549 (mttt) cc_final: 0.9323 (mtmm) REVERT: LA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9285 (mt) REVERT: W 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9418 (mtmm) REVERT: W 24 GLU cc_start: 0.9438 (tp30) cc_final: 0.9148 (tm-30) REVERT: W 27 LYS cc_start: 0.9595 (tttt) cc_final: 0.9388 (ptmm) REVERT: MA 113 LYS cc_start: 0.9609 (mttt) cc_final: 0.9296 (mtmm) REVERT: MA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9491 (mmmm) REVERT: MA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9259 (mt) REVERT: MA 125 ILE cc_start: 0.9465 (mm) cc_final: 0.9225 (pt) REVERT: X 19 LEU cc_start: 0.9626 (mm) cc_final: 0.9286 (mm) REVERT: X 24 GLU cc_start: 0.9618 (tp30) cc_final: 0.9345 (tm-30) REVERT: X 27 LYS cc_start: 0.9509 (tttt) cc_final: 0.9287 (ptmm) REVERT: NA 113 LYS cc_start: 0.9632 (mttt) cc_final: 0.9395 (mtpp) REVERT: NA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9365 (mmmm) REVERT: NA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9233 (mt) REVERT: Y 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9165 (tm-30) REVERT: Y 24 GLU cc_start: 0.9599 (tp30) cc_final: 0.9135 (tm-30) REVERT: OA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9445 (mmmm) REVERT: OA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9243 (mt) REVERT: OA 120 GLU cc_start: 0.9470 (pp20) cc_final: 0.9266 (pp20) REVERT: OA 125 ILE cc_start: 0.9519 (mm) cc_final: 0.9311 (pt) REVERT: Z 13 LYS cc_start: 0.9635 (mtpt) cc_final: 0.9294 (mtmm) REVERT: Z 20 GLU cc_start: 0.9412 (tm-30) cc_final: 0.9135 (tm-30) REVERT: Z 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.9286 (tm-30) REVERT: PA 110 GLU cc_start: 0.9598 (tt0) cc_final: 0.9289 (mt-10) REVERT: PA 113 LYS cc_start: 0.9711 (mttt) cc_final: 0.9381 (mtmm) REVERT: PA 125 ILE cc_start: 0.9363 (mm) cc_final: 0.9151 (pt) REVERT: a 13 LYS cc_start: 0.9595 (mtpt) cc_final: 0.9308 (mtmm) REVERT: a 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9082 (tm-30) REVERT: a 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.8844 (tm-30) REVERT: QA 106 LYS cc_start: 0.9665 (ptpt) cc_final: 0.9360 (ptpp) REVERT: QA 117 LYS cc_start: 0.9692 (mttm) cc_final: 0.9390 (mmmm) REVERT: QA 119 LEU cc_start: 0.9628 (mt) cc_final: 0.9375 (mt) REVERT: b 6 LYS cc_start: 0.9610 (mttt) cc_final: 0.9090 (mtmm) REVERT: b 10 GLU cc_start: 0.9597 (tp30) cc_final: 0.9186 (mm-30) REVERT: b 20 GLU cc_start: 0.9434 (tm-30) cc_final: 0.9169 (tm-30) REVERT: b 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9075 (tm-30) REVERT: b 27 LYS cc_start: 0.9549 (tttt) cc_final: 0.9204 (ptmm) REVERT: RA 106 LYS cc_start: 0.9590 (ptpt) cc_final: 0.9229 (ptpp) REVERT: RA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9251 (mt-10) REVERT: RA 117 LYS cc_start: 0.9709 (mttm) cc_final: 0.9487 (mmmm) REVERT: RA 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9292 (mt) REVERT: c 19 LEU cc_start: 0.9620 (mm) cc_final: 0.9375 (mm) REVERT: c 20 GLU cc_start: 0.9432 (tm-30) cc_final: 0.9090 (tm-30) REVERT: c 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.9112 (tp30) REVERT: c 27 LYS cc_start: 0.9561 (tttt) cc_final: 0.9259 (ptmm) REVERT: SA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9488 (mmmm) REVERT: SA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9165 (mt) REVERT: SA 124 GLU cc_start: 0.9708 (mm-30) cc_final: 0.9463 (tm-30) REVERT: d 24 GLU cc_start: 0.9600 (tp30) cc_final: 0.9234 (tm-30) REVERT: TA 113 LYS cc_start: 0.9692 (mttt) cc_final: 0.9421 (mtpp) REVERT: TA 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9339 (mmmm) REVERT: TA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9274 (mt) REVERT: TA 125 ILE cc_start: 0.9533 (mm) cc_final: 0.9281 (pt) REVERT: e 10 GLU cc_start: 0.9515 (tp30) cc_final: 0.9285 (mm-30) REVERT: e 19 LEU cc_start: 0.9672 (mm) cc_final: 0.9433 (mm) REVERT: UA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9192 (tp30) REVERT: UA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9417 (mmmm) REVERT: UA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9091 (mt) REVERT: UA 120 GLU cc_start: 0.9383 (pp20) cc_final: 0.9173 (pp20) REVERT: UA 124 GLU cc_start: 0.9622 (mm-30) cc_final: 0.9366 (tm-30) REVERT: f 6 LYS cc_start: 0.9509 (mttt) cc_final: 0.9137 (mtmm) REVERT: f 10 GLU cc_start: 0.9592 (tp30) cc_final: 0.9137 (mm-30) REVERT: f 15 TYR cc_start: 0.9530 (t80) cc_final: 0.9253 (t80) REVERT: f 19 LEU cc_start: 0.9540 (mm) cc_final: 0.9243 (mm) REVERT: f 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9004 (tm-30) REVERT: VA 106 LYS cc_start: 0.9595 (ptpt) cc_final: 0.9202 (ptpp) REVERT: VA 113 LYS cc_start: 0.9573 (mttt) cc_final: 0.9269 (mttm) REVERT: VA 119 LEU cc_start: 0.9692 (mt) cc_final: 0.9473 (mt) REVERT: g 6 LYS cc_start: 0.9549 (mttt) cc_final: 0.9034 (mtpp) REVERT: g 10 GLU cc_start: 0.9567 (tp30) cc_final: 0.8968 (mm-30) REVERT: g 24 GLU cc_start: 0.9486 (tp30) cc_final: 0.8959 (tm-30) REVERT: WA 106 LYS cc_start: 0.9678 (ptpt) cc_final: 0.9470 (ptpp) REVERT: WA 113 LYS cc_start: 0.9599 (mttt) cc_final: 0.9376 (mtpp) REVERT: WA 117 LYS cc_start: 0.9673 (mttm) cc_final: 0.9381 (mmmm) REVERT: WA 119 LEU cc_start: 0.9466 (mt) cc_final: 0.9175 (mt) REVERT: WA 120 GLU cc_start: 0.9427 (pp20) cc_final: 0.9193 (pp20) REVERT: WA 124 GLU cc_start: 0.9689 (mm-30) cc_final: 0.9430 (mm-30) REVERT: h 6 LYS cc_start: 0.9589 (mttt) cc_final: 0.9053 (mtmm) REVERT: h 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9044 (mm-30) REVERT: h 19 LEU cc_start: 0.9637 (mm) cc_final: 0.9413 (mm) REVERT: XA 110 GLU cc_start: 0.9637 (tt0) cc_final: 0.9433 (mt-10) REVERT: XA 113 LYS cc_start: 0.9489 (mttt) cc_final: 0.9274 (mtpp) REVERT: XA 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9432 (mmmm) REVERT: XA 119 LEU cc_start: 0.9469 (mt) cc_final: 0.9165 (mt) REVERT: i 15 TYR cc_start: 0.9523 (t80) cc_final: 0.9284 (t80) REVERT: i 24 GLU cc_start: 0.9387 (tp30) cc_final: 0.9012 (tm-30) REVERT: YA 119 LEU cc_start: 0.9394 (mt) cc_final: 0.9073 (mt) REVERT: j 13 LYS cc_start: 0.9658 (mtpt) cc_final: 0.9390 (mtmm) REVERT: j 20 GLU cc_start: 0.9482 (tm-30) cc_final: 0.9185 (tm-30) REVERT: ZA 106 LYS cc_start: 0.9645 (ptpt) cc_final: 0.9282 (ptpp) REVERT: ZA 110 GLU cc_start: 0.9587 (tt0) cc_final: 0.9288 (mt-10) REVERT: ZA 117 LYS cc_start: 0.9669 (mttm) cc_final: 0.9421 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9617 (mt) cc_final: 0.9356 (mt) REVERT: ZA 125 ILE cc_start: 0.9456 (mm) cc_final: 0.9239 (pt) REVERT: k 10 GLU cc_start: 0.9530 (tp30) cc_final: 0.9078 (mm-30) REVERT: k 13 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9189 (mtmm) REVERT: k 17 LYS cc_start: 0.9748 (tttt) cc_final: 0.9544 (tppp) REVERT: k 20 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9028 (tm-30) REVERT: k 24 GLU cc_start: 0.9573 (tp30) cc_final: 0.9244 (tm-30) REVERT: aA 110 GLU cc_start: 0.9646 (tt0) cc_final: 0.9145 (tp30) REVERT: aA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9453 (mtpp) REVERT: aA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9373 (mmmm) REVERT: aA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9065 (mt) REVERT: aA 120 GLU cc_start: 0.9399 (pp20) cc_final: 0.9198 (pp20) REVERT: l 20 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8603 (tm-30) REVERT: bA 106 LYS cc_start: 0.9681 (ptpt) cc_final: 0.9351 (ptpp) REVERT: bA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9399 (mttp) REVERT: bA 119 LEU cc_start: 0.9657 (mt) cc_final: 0.9453 (mt) REVERT: m 6 LYS cc_start: 0.9478 (mttt) cc_final: 0.9113 (mtmm) REVERT: m 10 GLU cc_start: 0.9573 (tp30) cc_final: 0.9072 (mm-30) REVERT: m 13 LYS cc_start: 0.9572 (mtpt) cc_final: 0.9343 (mtpp) REVERT: m 20 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9113 (tm-30) REVERT: m 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9186 (tm-30) REVERT: cA 113 LYS cc_start: 0.9684 (mttt) cc_final: 0.9427 (mtpp) REVERT: cA 117 LYS cc_start: 0.9706 (mttm) cc_final: 0.9471 (mmmm) REVERT: cA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9161 (mt) REVERT: cA 125 ILE cc_start: 0.9575 (mm) cc_final: 0.9343 (pt) REVERT: n 13 LYS cc_start: 0.9676 (mtpt) cc_final: 0.9425 (mtmm) REVERT: n 19 LEU cc_start: 0.9616 (mm) cc_final: 0.9402 (mm) REVERT: n 20 GLU cc_start: 0.9376 (tm-30) cc_final: 0.9038 (tm-30) REVERT: dA 106 LYS cc_start: 0.9562 (ptpt) cc_final: 0.9282 (ptpp) REVERT: dA 110 GLU cc_start: 0.9588 (tt0) cc_final: 0.9351 (mt-10) REVERT: dA 117 LYS cc_start: 0.9757 (mttm) cc_final: 0.9467 (mmmm) REVERT: dA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9282 (mt) REVERT: dA 124 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9478 (mm-30) REVERT: o 24 GLU cc_start: 0.9604 (tp30) cc_final: 0.9236 (tm-30) REVERT: o 27 LYS cc_start: 0.9385 (tttt) cc_final: 0.9085 (ptmm) REVERT: eA 113 LYS cc_start: 0.9564 (mttt) cc_final: 0.9319 (mtpp) REVERT: eA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9394 (mmmm) REVERT: eA 119 LEU cc_start: 0.9461 (mt) cc_final: 0.9109 (mt) REVERT: eA 120 GLU cc_start: 0.9419 (pp20) cc_final: 0.9099 (pp20) REVERT: eA 124 GLU cc_start: 0.9674 (mm-30) cc_final: 0.9395 (tm-30) REVERT: p 6 LYS cc_start: 0.9675 (mttt) cc_final: 0.9363 (mtmm) REVERT: p 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9098 (tm-30) REVERT: p 27 LYS cc_start: 0.9676 (tttt) cc_final: 0.9337 (ttpp) REVERT: fA 106 LYS cc_start: 0.9552 (ptpt) cc_final: 0.9194 (ptpp) REVERT: fA 110 GLU cc_start: 0.9583 (tt0) cc_final: 0.9345 (mt-10) REVERT: fA 117 LYS cc_start: 0.9715 (mttm) cc_final: 0.9452 (mmmm) REVERT: fA 119 LEU cc_start: 0.9586 (mt) cc_final: 0.9312 (mt) REVERT: q 20 GLU cc_start: 0.9403 (tm-30) cc_final: 0.9142 (tm-30) REVERT: q 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9143 (tm-30) REVERT: q 27 LYS cc_start: 0.9488 (tttt) cc_final: 0.9253 (ptmm) REVERT: gA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9519 (mmmm) REVERT: gA 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9121 (mt) REVERT: gA 124 GLU cc_start: 0.9636 (mm-30) cc_final: 0.9401 (tm-30) REVERT: r 13 LYS cc_start: 0.9636 (mtpt) cc_final: 0.9400 (mtmm) REVERT: r 15 TYR cc_start: 0.9380 (t80) cc_final: 0.9169 (t80) REVERT: r 19 LEU cc_start: 0.9605 (mm) cc_final: 0.9314 (mm) REVERT: r 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.8963 (tm-30) REVERT: hA 106 LYS cc_start: 0.9608 (ptpt) cc_final: 0.9200 (ptpp) REVERT: s 6 LYS cc_start: 0.9544 (mttt) cc_final: 0.9287 (mtmm) REVERT: s 17 LYS cc_start: 0.9727 (tttt) cc_final: 0.9515 (tppp) REVERT: s 20 GLU cc_start: 0.9432 (tm-30) cc_final: 0.9097 (tm-30) REVERT: s 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9182 (tm-30) REVERT: s 27 LYS cc_start: 0.9419 (tttt) cc_final: 0.9208 (ptmm) REVERT: iA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9442 (mmmm) REVERT: iA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9137 (mt) REVERT: iA 120 GLU cc_start: 0.9386 (pp20) cc_final: 0.9160 (pp20) REVERT: t 6 LYS cc_start: 0.9692 (mttt) cc_final: 0.9475 (mtmm) REVERT: t 13 LYS cc_start: 0.9730 (mtpt) cc_final: 0.9492 (mtmm) REVERT: t 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9043 (tm-30) REVERT: t 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.8751 (tm-30) REVERT: jA 110 GLU cc_start: 0.9601 (tt0) cc_final: 0.9354 (mt-10) REVERT: jA 117 LYS cc_start: 0.9731 (mttm) cc_final: 0.9485 (mmmm) REVERT: jA 119 LEU cc_start: 0.9600 (mt) cc_final: 0.9314 (mt) REVERT: u 6 LYS cc_start: 0.9541 (mttt) cc_final: 0.9205 (mtmm) REVERT: u 10 GLU cc_start: 0.9639 (tp30) cc_final: 0.9361 (mm-30) REVERT: u 13 LYS cc_start: 0.9608 (mtpt) cc_final: 0.9405 (mtpp) REVERT: u 20 GLU cc_start: 0.9512 (tm-30) cc_final: 0.9267 (tm-30) REVERT: u 24 GLU cc_start: 0.9603 (tp30) cc_final: 0.9313 (tm-30) REVERT: kA 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.9349 (tm-30) REVERT: kA 111 ILE cc_start: 0.9565 (mt) cc_final: 0.9246 (mt) REVERT: kA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9227 (mt) REVERT: v 6 LYS cc_start: 0.9641 (mttt) cc_final: 0.9437 (mtpp) REVERT: v 10 GLU cc_start: 0.9652 (tp30) cc_final: 0.9156 (mm-30) REVERT: lA 106 LYS cc_start: 0.9678 (ptpt) cc_final: 0.9448 (ptpp) REVERT: lA 113 LYS cc_start: 0.9622 (mttt) cc_final: 0.9354 (mtpp) REVERT: lA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9413 (mmmm) REVERT: lA 119 LEU cc_start: 0.9635 (mt) cc_final: 0.9377 (mt) REVERT: w 10 GLU cc_start: 0.9599 (tp30) cc_final: 0.9390 (mm-30) REVERT: w 19 LEU cc_start: 0.9625 (mm) cc_final: 0.9337 (mm) REVERT: w 27 LYS cc_start: 0.9546 (tttt) cc_final: 0.9316 (ptmm) REVERT: mA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9532 (mmmm) REVERT: x 6 LYS cc_start: 0.9672 (mttt) cc_final: 0.9198 (mtpp) REVERT: x 10 GLU cc_start: 0.9596 (tp30) cc_final: 0.9145 (mm-30) REVERT: x 15 TYR cc_start: 0.9493 (t80) cc_final: 0.9243 (t80) REVERT: x 19 LEU cc_start: 0.9614 (mm) cc_final: 0.9296 (mm) REVERT: nA 106 LYS cc_start: 0.9680 (ptpt) cc_final: 0.9230 (ptpp) REVERT: nA 110 GLU cc_start: 0.9535 (tt0) cc_final: 0.9150 (mt-10) REVERT: nA 113 LYS cc_start: 0.9696 (mttt) cc_final: 0.9337 (mttp) REVERT: nA 119 LEU cc_start: 0.9660 (mt) cc_final: 0.9430 (mt) REVERT: y 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9194 (mm-30) REVERT: y 13 LYS cc_start: 0.9551 (mtpt) cc_final: 0.9242 (mtmm) REVERT: y 24 GLU cc_start: 0.9582 (tp30) cc_final: 0.9297 (tm-30) REVERT: oA 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9504 (mtpp) REVERT: oA 117 LYS cc_start: 0.9631 (mttm) cc_final: 0.9361 (mmmm) REVERT: oA 125 ILE cc_start: 0.9428 (mm) cc_final: 0.9211 (tp) REVERT: z 13 LYS cc_start: 0.9743 (mtpt) cc_final: 0.9463 (mtmm) REVERT: z 15 TYR cc_start: 0.9511 (t80) cc_final: 0.9201 (t80) REVERT: z 17 LYS cc_start: 0.9725 (tttt) cc_final: 0.9474 (mmmm) REVERT: z 19 LEU cc_start: 0.9631 (mm) cc_final: 0.9231 (mm) REVERT: z 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.8930 (tm-30) REVERT: pA 110 GLU cc_start: 0.9584 (tt0) cc_final: 0.9356 (mt-10) REVERT: pA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9454 (mmmm) REVERT: pA 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9212 (mt) REVERT: pA 120 GLU cc_start: 0.9442 (pp20) cc_final: 0.9136 (pp20) outliers start: 0 outliers final: 0 residues processed: 1521 average time/residue: 0.4317 time to fit residues: 935.0062 Evaluate side-chains 1141 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1141 time to evaluate : 2.722 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 175 optimal weight: 5.9990 chunk 157 optimal weight: 1.9990 chunk 87 optimal weight: 7.9990 chunk 53 optimal weight: 1.9990 chunk 106 optimal weight: 0.9980 chunk 84 optimal weight: 3.9990 chunk 163 optimal weight: 5.9990 chunk 63 optimal weight: 1.9990 chunk 99 optimal weight: 0.8980 chunk 121 optimal weight: 0.8980 chunk 188 optimal weight: 7.9990 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 101 GLN 6 101 GLN AA 101 GLN CA 101 GLN OA 101 GLN PA 101 GLN QA 101 GLN UA 101 GLN WA 101 GLN XA 101 GLN ZA 101 GLN cA 101 GLN eA 101 GLN iA 101 GLN jA 101 GLN lA 101 GLN oA 101 GLN pA 101 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3028 r_free = 0.3028 target = 0.046198 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2655 r_free = 0.2655 target = 0.031500 restraints weight = 100567.195| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2707 r_free = 0.2707 target = 0.033070 restraints weight = 54028.499| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.2740 r_free = 0.2740 target = 0.034153 restraints weight = 35873.172| |-----------------------------------------------------------------------------| r_work (final): 0.2740 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8639 moved from start: 0.2852 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 23504 Z= 0.119 Angle : 0.451 3.854 31512 Z= 0.253 Chirality : 0.037 0.121 3848 Planarity : 0.002 0.010 3952 Dihedral : 3.676 10.650 3120 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.50 % Allowed : 4.95 % Favored : 94.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.82 (0.12), residues: 2808 helix: 3.12 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS 2 122 TYR 0.022 0.002 TYR t 15 Details of bonding type rmsd hydrogen bonds : bond 0.03166 ( 2496) hydrogen bonds : angle 4.07949 ( 7488) covalent geometry : bond 0.00274 (23504) covalent geometry : angle 0.45138 (31512) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1518 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 1507 time to evaluate : 2.735 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 10 GLU cc_start: 0.9606 (tp30) cc_final: 0.9391 (mm-30) REVERT: A 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9181 (tm-30) REVERT: 0 113 LYS cc_start: 0.9624 (mttt) cc_final: 0.9396 (mtpp) REVERT: 0 117 LYS cc_start: 0.9773 (mttm) cc_final: 0.9547 (mmmm) REVERT: 0 119 LEU cc_start: 0.9430 (mt) cc_final: 0.9127 (mt) REVERT: B 10 GLU cc_start: 0.9576 (tp30) cc_final: 0.8925 (mm-30) REVERT: B 13 LYS cc_start: 0.9656 (mtpt) cc_final: 0.9403 (mtmm) REVERT: B 20 GLU cc_start: 0.9426 (tm-30) cc_final: 0.9202 (tm-30) REVERT: B 24 GLU cc_start: 0.9496 (tp30) cc_final: 0.8886 (tm-30) REVERT: B 25 ILE cc_start: 0.9280 (mt) cc_final: 0.9056 (mt) REVERT: 1 113 LYS cc_start: 0.9626 (mtpp) cc_final: 0.9373 (mtmm) REVERT: 1 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9452 (mmmm) REVERT: 1 119 LEU cc_start: 0.9518 (mt) cc_final: 0.9166 (mt) REVERT: C 13 LYS cc_start: 0.9642 (mtpt) cc_final: 0.9332 (mtmm) REVERT: C 24 GLU cc_start: 0.9731 (tp30) cc_final: 0.9385 (tm-30) REVERT: 2 110 GLU cc_start: 0.9574 (tt0) cc_final: 0.9291 (mt-10) REVERT: 2 113 LYS cc_start: 0.9729 (mttt) cc_final: 0.9449 (mtmm) REVERT: D 13 LYS cc_start: 0.9642 (mtpt) cc_final: 0.9350 (mtmm) REVERT: D 24 GLU cc_start: 0.9501 (tp30) cc_final: 0.9102 (tm-30) REVERT: D 27 LYS cc_start: 0.9583 (tttt) cc_final: 0.9297 (ptmm) REVERT: 3 110 GLU cc_start: 0.9641 (tt0) cc_final: 0.9321 (mt-10) REVERT: 3 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9317 (mtpp) REVERT: 3 117 LYS cc_start: 0.9608 (mmtp) cc_final: 0.9298 (mmmm) REVERT: 3 119 LEU cc_start: 0.9627 (mt) cc_final: 0.9382 (mt) REVERT: 3 127 LYS cc_start: 0.8622 (ptpp) cc_final: 0.8417 (pttm) REVERT: E 6 LYS cc_start: 0.9676 (mttt) cc_final: 0.9170 (mttt) REVERT: E 10 GLU cc_start: 0.9596 (tp30) cc_final: 0.9175 (mm-30) REVERT: E 19 LEU cc_start: 0.9504 (mm) cc_final: 0.9106 (mm) REVERT: E 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9296 (tm-30) REVERT: E 27 LYS cc_start: 0.9494 (tttt) cc_final: 0.9242 (ptmm) REVERT: 4 106 LYS cc_start: 0.9475 (ptpt) cc_final: 0.9215 (ptpp) REVERT: 4 110 GLU cc_start: 0.9600 (tt0) cc_final: 0.9375 (mt-10) REVERT: 4 117 LYS cc_start: 0.9648 (mmtp) cc_final: 0.9411 (mmmm) REVERT: 4 119 LEU cc_start: 0.9614 (mt) cc_final: 0.9345 (mt) REVERT: F 6 LYS cc_start: 0.9433 (mtmt) cc_final: 0.8995 (mtmm) REVERT: F 10 GLU cc_start: 0.9580 (tp30) cc_final: 0.9017 (mm-30) REVERT: F 24 GLU cc_start: 0.9279 (tm-30) cc_final: 0.8931 (tm-30) REVERT: F 27 LYS cc_start: 0.9334 (tttt) cc_final: 0.8989 (ptmm) REVERT: 5 110 GLU cc_start: 0.9741 (tt0) cc_final: 0.9288 (mt-10) REVERT: 5 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9440 (mtmm) REVERT: 5 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9512 (mmmm) REVERT: 5 119 LEU cc_start: 0.9567 (mt) cc_final: 0.9292 (mt) REVERT: G 20 GLU cc_start: 0.9427 (tm-30) cc_final: 0.9196 (tm-30) REVERT: G 24 GLU cc_start: 0.9515 (tp30) cc_final: 0.9082 (tm-30) REVERT: 6 117 LYS cc_start: 0.9699 (mmtp) cc_final: 0.9394 (mmmm) REVERT: 6 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9252 (mt) REVERT: H 13 LYS cc_start: 0.9534 (mtpt) cc_final: 0.9218 (mtmm) REVERT: 7 113 LYS cc_start: 0.9626 (mttt) cc_final: 0.9413 (mtpp) REVERT: 7 119 LEU cc_start: 0.9596 (mt) cc_final: 0.9356 (mt) REVERT: I 6 LYS cc_start: 0.9626 (mttm) cc_final: 0.9363 (mtmm) REVERT: I 19 LEU cc_start: 0.9569 (mm) cc_final: 0.9322 (mm) REVERT: I 20 GLU cc_start: 0.9397 (tm-30) cc_final: 0.9047 (tm-30) REVERT: I 24 GLU cc_start: 0.9432 (tp30) cc_final: 0.8910 (tm-30) REVERT: I 25 ILE cc_start: 0.9395 (mt) cc_final: 0.9155 (mt) REVERT: 8 117 LYS cc_start: 0.9740 (mttm) cc_final: 0.9426 (mmmm) REVERT: 8 119 LEU cc_start: 0.9520 (mt) cc_final: 0.9231 (mt) REVERT: J 6 LYS cc_start: 0.9723 (mtpp) cc_final: 0.9477 (mtmm) REVERT: J 10 GLU cc_start: 0.9600 (tp30) cc_final: 0.9344 (mm-30) REVERT: J 13 LYS cc_start: 0.9641 (mtpp) cc_final: 0.9371 (mtpp) REVERT: J 20 GLU cc_start: 0.9366 (tm-30) cc_final: 0.9019 (tm-30) REVERT: J 24 GLU cc_start: 0.9469 (tp30) cc_final: 0.9057 (tm-30) REVERT: 9 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9327 (mmmm) REVERT: 9 119 LEU cc_start: 0.9466 (mt) cc_final: 0.9222 (mt) REVERT: K 4 ILE cc_start: 0.9365 (mt) cc_final: 0.9150 (mp) REVERT: K 13 LYS cc_start: 0.9624 (mtpt) cc_final: 0.9302 (mtmm) REVERT: K 19 LEU cc_start: 0.9552 (mm) cc_final: 0.9232 (mm) REVERT: AA 106 LYS cc_start: 0.9437 (ptpt) cc_final: 0.9200 (ptpp) REVERT: AA 110 GLU cc_start: 0.9604 (tt0) cc_final: 0.9312 (mt-10) REVERT: AA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9474 (mmmm) REVERT: AA 119 LEU cc_start: 0.9590 (mt) cc_final: 0.9310 (mt) REVERT: AA 120 GLU cc_start: 0.9448 (pt0) cc_final: 0.9240 (pt0) REVERT: L 10 GLU cc_start: 0.9605 (tp30) cc_final: 0.9102 (mm-30) REVERT: L 20 GLU cc_start: 0.9463 (tm-30) cc_final: 0.9233 (tm-30) REVERT: L 24 GLU cc_start: 0.9531 (tp30) cc_final: 0.9078 (tm-30) REVERT: L 27 LYS cc_start: 0.9371 (tttt) cc_final: 0.9051 (ptmm) REVERT: BA 113 LYS cc_start: 0.9693 (mttt) cc_final: 0.9462 (mtpp) REVERT: BA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9447 (mmmm) REVERT: BA 119 LEU cc_start: 0.9516 (mt) cc_final: 0.9170 (mt) REVERT: M 6 LYS cc_start: 0.9482 (mttt) cc_final: 0.9116 (mtmm) REVERT: M 10 GLU cc_start: 0.9590 (tp30) cc_final: 0.8972 (mm-30) REVERT: M 13 LYS cc_start: 0.9568 (mtpt) cc_final: 0.9355 (mtpp) REVERT: M 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9085 (tm-30) REVERT: M 27 LYS cc_start: 0.9538 (tttt) cc_final: 0.9260 (ptmm) REVERT: CA 110 GLU cc_start: 0.9746 (tt0) cc_final: 0.9447 (tt0) REVERT: CA 113 LYS cc_start: 0.9609 (mttt) cc_final: 0.9263 (mtmm) REVERT: CA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9542 (mmmm) REVERT: CA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9258 (mt) REVERT: N 10 GLU cc_start: 0.9579 (tp30) cc_final: 0.9039 (mm-30) REVERT: N 19 LEU cc_start: 0.9558 (mm) cc_final: 0.9198 (mm) REVERT: DA 117 LYS cc_start: 0.9700 (mttm) cc_final: 0.9427 (mmmm) REVERT: DA 119 LEU cc_start: 0.9623 (mt) cc_final: 0.9407 (mt) REVERT: O 6 LYS cc_start: 0.9545 (mttm) cc_final: 0.9076 (mtmm) REVERT: O 10 GLU cc_start: 0.9594 (tp30) cc_final: 0.8901 (mm-30) REVERT: O 13 LYS cc_start: 0.9538 (mtpt) cc_final: 0.9198 (mtmm) REVERT: O 24 GLU cc_start: 0.9431 (tp30) cc_final: 0.8861 (tm-30) REVERT: O 27 LYS cc_start: 0.9485 (tttt) cc_final: 0.9254 (ptmm) REVERT: EA 101 GLN cc_start: 0.8999 (mp10) cc_final: 0.8752 (tp-100) REVERT: EA 117 LYS cc_start: 0.9627 (mmtp) cc_final: 0.9331 (mmmm) REVERT: EA 119 LEU cc_start: 0.9591 (mt) cc_final: 0.9352 (mt) REVERT: EA 120 GLU cc_start: 0.9313 (pt0) cc_final: 0.9027 (pt0) REVERT: EA 127 LYS cc_start: 0.8594 (ptpp) cc_final: 0.8383 (pttm) REVERT: P 6 LYS cc_start: 0.9666 (mttm) cc_final: 0.8982 (mtmm) REVERT: P 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.8959 (mm-30) REVERT: P 19 LEU cc_start: 0.9647 (mm) cc_final: 0.9369 (mm) REVERT: P 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9280 (tm-30) REVERT: P 27 LYS cc_start: 0.9543 (tttt) cc_final: 0.9264 (ptmm) REVERT: FA 110 GLU cc_start: 0.9728 (tt0) cc_final: 0.9459 (tt0) REVERT: FA 113 LYS cc_start: 0.9622 (mttt) cc_final: 0.9342 (mtmm) REVERT: FA 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9419 (mmmm) REVERT: FA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9245 (mt) REVERT: Q 10 GLU cc_start: 0.9475 (tp30) cc_final: 0.9083 (mm-30) REVERT: Q 20 GLU cc_start: 0.9423 (tm-30) cc_final: 0.9203 (tm-30) REVERT: Q 24 GLU cc_start: 0.9450 (tp30) cc_final: 0.9201 (tm-30) REVERT: GA 113 LYS cc_start: 0.9571 (mttt) cc_final: 0.9336 (mtpp) REVERT: GA 117 LYS cc_start: 0.9740 (mttm) cc_final: 0.9399 (mmmm) REVERT: GA 119 LEU cc_start: 0.9532 (mt) cc_final: 0.9196 (mt) REVERT: GA 120 GLU cc_start: 0.9338 (pt0) cc_final: 0.9112 (pt0) REVERT: R 20 GLU cc_start: 0.9369 (tm-30) cc_final: 0.9121 (tm-30) REVERT: R 24 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9111 (tm-30) REVERT: R 29 GLN cc_start: 0.7624 (mt0) cc_final: 0.7260 (tp-100) REVERT: HA 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9469 (mmmm) REVERT: HA 119 LEU cc_start: 0.9482 (mt) cc_final: 0.9113 (mt) REVERT: HA 125 ILE cc_start: 0.9316 (mm) cc_final: 0.9085 (tp) REVERT: S 13 LYS cc_start: 0.9563 (mtpt) cc_final: 0.9273 (mtmm) REVERT: S 20 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9073 (tm-30) REVERT: S 24 GLU cc_start: 0.9547 (tp30) cc_final: 0.9228 (tm-30) REVERT: IA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9433 (mmmm) REVERT: IA 119 LEU cc_start: 0.9475 (mt) cc_final: 0.9141 (mt) REVERT: T 6 LYS cc_start: 0.9673 (mtmt) cc_final: 0.9152 (mtmm) REVERT: T 10 GLU cc_start: 0.9578 (tp30) cc_final: 0.9127 (mm-30) REVERT: T 20 GLU cc_start: 0.9409 (tm-30) cc_final: 0.9200 (tm-30) REVERT: JA 113 LYS cc_start: 0.9637 (mttt) cc_final: 0.9365 (mtpp) REVERT: JA 117 LYS cc_start: 0.9636 (mmtp) cc_final: 0.9435 (mmmm) REVERT: JA 119 LEU cc_start: 0.9621 (mt) cc_final: 0.9293 (mt) REVERT: U 13 LYS cc_start: 0.9600 (mtpp) cc_final: 0.9272 (mtmm) REVERT: U 19 LEU cc_start: 0.9631 (mm) cc_final: 0.9315 (mm) REVERT: U 27 LYS cc_start: 0.9567 (tttt) cc_final: 0.9223 (ttpp) REVERT: KA 101 GLN cc_start: 0.8981 (mp10) cc_final: 0.8737 (tp-100) REVERT: KA 117 LYS cc_start: 0.9655 (mmtp) cc_final: 0.9382 (mmmm) REVERT: KA 119 LEU cc_start: 0.9601 (mt) cc_final: 0.9326 (mt) REVERT: V 6 LYS cc_start: 0.9661 (mttt) cc_final: 0.9098 (mtmm) REVERT: V 10 GLU cc_start: 0.9566 (tp30) cc_final: 0.8756 (mm-30) REVERT: V 13 LYS cc_start: 0.9588 (mtpp) cc_final: 0.9221 (mtmm) REVERT: V 24 GLU cc_start: 0.9461 (tp30) cc_final: 0.9022 (tm-30) REVERT: V 27 LYS cc_start: 0.9476 (tttt) cc_final: 0.9179 (ptmm) REVERT: LA 110 GLU cc_start: 0.9651 (tt0) cc_final: 0.9249 (mt-10) REVERT: LA 113 LYS cc_start: 0.9523 (mttt) cc_final: 0.9272 (mtmm) REVERT: LA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9462 (mmmm) REVERT: LA 119 LEU cc_start: 0.9432 (mt) cc_final: 0.9203 (mt) REVERT: W 6 LYS cc_start: 0.9601 (mttm) cc_final: 0.9142 (mtmm) REVERT: W 10 GLU cc_start: 0.9605 (tp30) cc_final: 0.9049 (mm-30) REVERT: W 24 GLU cc_start: 0.9443 (tp30) cc_final: 0.9105 (tm-30) REVERT: W 27 LYS cc_start: 0.9535 (tttt) cc_final: 0.9319 (ptmm) REVERT: MA 113 LYS cc_start: 0.9570 (mttt) cc_final: 0.9272 (mtmm) REVERT: MA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9415 (mmmm) REVERT: MA 119 LEU cc_start: 0.9563 (mt) cc_final: 0.9272 (mt) REVERT: X 19 LEU cc_start: 0.9564 (mm) cc_final: 0.9298 (mm) REVERT: X 24 GLU cc_start: 0.9591 (tp30) cc_final: 0.9300 (tm-30) REVERT: X 27 LYS cc_start: 0.9396 (tttt) cc_final: 0.9151 (ptmm) REVERT: NA 113 LYS cc_start: 0.9583 (mttt) cc_final: 0.9339 (mtpp) REVERT: NA 117 LYS cc_start: 0.9766 (mttm) cc_final: 0.9462 (mmmm) REVERT: NA 119 LEU cc_start: 0.9428 (mt) cc_final: 0.9122 (mt) REVERT: Y 20 GLU cc_start: 0.9394 (tm-30) cc_final: 0.9131 (tm-30) REVERT: Y 24 GLU cc_start: 0.9603 (tp30) cc_final: 0.9120 (tm-30) REVERT: OA 117 LYS cc_start: 0.9731 (mttm) cc_final: 0.9383 (mmmm) REVERT: OA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9091 (mt) REVERT: OA 125 ILE cc_start: 0.9464 (mm) cc_final: 0.9261 (pt) REVERT: Z 13 LYS cc_start: 0.9586 (mtpt) cc_final: 0.9239 (mtmm) REVERT: Z 15 TYR cc_start: 0.9527 (t80) cc_final: 0.9044 (t80) REVERT: Z 19 LEU cc_start: 0.9625 (mm) cc_final: 0.9320 (mm) REVERT: PA 101 GLN cc_start: 0.8835 (OUTLIER) cc_final: 0.8559 (tp-100) REVERT: PA 110 GLU cc_start: 0.9600 (tt0) cc_final: 0.9241 (mt-10) REVERT: PA 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9368 (mtmm) REVERT: PA 119 LEU cc_start: 0.9664 (mt) cc_final: 0.9402 (mt) REVERT: a 13 LYS cc_start: 0.9544 (mtpt) cc_final: 0.9318 (mtmm) REVERT: a 24 GLU cc_start: 0.9328 (tp30) cc_final: 0.8847 (tm-30) REVERT: QA 101 GLN cc_start: 0.8888 (OUTLIER) cc_final: 0.8680 (tp-100) REVERT: QA 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9432 (mmmm) REVERT: QA 119 LEU cc_start: 0.9582 (mt) cc_final: 0.9256 (mt) REVERT: b 6 LYS cc_start: 0.9569 (mttt) cc_final: 0.9136 (mtmt) REVERT: b 10 GLU cc_start: 0.9552 (tp30) cc_final: 0.9128 (mm-30) REVERT: b 20 GLU cc_start: 0.9448 (tm-30) cc_final: 0.9137 (tm-30) REVERT: b 24 GLU cc_start: 0.9506 (tp30) cc_final: 0.9054 (tm-30) REVERT: b 27 LYS cc_start: 0.9520 (tttt) cc_final: 0.9308 (ptmm) REVERT: RA 106 LYS cc_start: 0.9565 (ptpt) cc_final: 0.9315 (ptpp) REVERT: RA 119 LEU cc_start: 0.9500 (mt) cc_final: 0.9184 (mt) REVERT: c 19 LEU cc_start: 0.9576 (mm) cc_final: 0.9317 (mm) REVERT: c 24 GLU cc_start: 0.9560 (tp30) cc_final: 0.9242 (tp30) REVERT: c 27 LYS cc_start: 0.9434 (tttt) cc_final: 0.8955 (ttpp) REVERT: SA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9436 (mmmm) REVERT: d 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9120 (tm-30) REVERT: TA 113 LYS cc_start: 0.9662 (mttt) cc_final: 0.9383 (mtpp) REVERT: TA 117 LYS cc_start: 0.9723 (mttm) cc_final: 0.9371 (mmmm) REVERT: TA 119 LEU cc_start: 0.9424 (mt) cc_final: 0.9103 (mt) REVERT: TA 125 ILE cc_start: 0.9418 (mm) cc_final: 0.9167 (pt) REVERT: e 10 GLU cc_start: 0.9522 (tp30) cc_final: 0.9316 (mm-30) REVERT: e 19 LEU cc_start: 0.9601 (mm) cc_final: 0.9267 (mm) REVERT: UA 110 GLU cc_start: 0.9683 (tt0) cc_final: 0.9165 (tp30) REVERT: UA 117 LYS cc_start: 0.9715 (mttm) cc_final: 0.9417 (mmmm) REVERT: UA 119 LEU cc_start: 0.9359 (mt) cc_final: 0.9082 (mt) REVERT: f 6 LYS cc_start: 0.9459 (mttt) cc_final: 0.9099 (mtmm) REVERT: f 10 GLU cc_start: 0.9611 (tp30) cc_final: 0.9109 (mm-30) REVERT: f 15 TYR cc_start: 0.9452 (t80) cc_final: 0.9192 (t80) REVERT: f 19 LEU cc_start: 0.9513 (mm) cc_final: 0.9202 (mm) REVERT: VA 117 LYS cc_start: 0.9647 (mmtp) cc_final: 0.9422 (mmmm) REVERT: VA 119 LEU cc_start: 0.9661 (mt) cc_final: 0.9427 (mt) REVERT: g 6 LYS cc_start: 0.9513 (mttt) cc_final: 0.9181 (mtpp) REVERT: g 10 GLU cc_start: 0.9464 (tp30) cc_final: 0.8994 (mm-30) REVERT: g 24 GLU cc_start: 0.9410 (tp30) cc_final: 0.8954 (tm-30) REVERT: WA 106 LYS cc_start: 0.9628 (ptpt) cc_final: 0.9426 (ptpp) REVERT: WA 117 LYS cc_start: 0.9668 (mttm) cc_final: 0.9435 (mmmm) REVERT: WA 119 LEU cc_start: 0.9387 (mt) cc_final: 0.9094 (mt) REVERT: h 6 LYS cc_start: 0.9600 (mttt) cc_final: 0.9090 (mtmm) REVERT: h 10 GLU cc_start: 0.9595 (tp30) cc_final: 0.9052 (mm-30) REVERT: h 19 LEU cc_start: 0.9600 (mm) cc_final: 0.9318 (mm) REVERT: XA 110 GLU cc_start: 0.9645 (tt0) cc_final: 0.9406 (mt-10) REVERT: XA 117 LYS cc_start: 0.9798 (mttm) cc_final: 0.9449 (mmmm) REVERT: XA 119 LEU cc_start: 0.9382 (mt) cc_final: 0.9075 (mt) REVERT: i 6 LYS cc_start: 0.9479 (mtpp) cc_final: 0.9202 (mtmm) REVERT: i 15 TYR cc_start: 0.9487 (t80) cc_final: 0.9278 (t80) REVERT: YA 119 LEU cc_start: 0.9451 (mt) cc_final: 0.9130 (mt) REVERT: YA 120 GLU cc_start: 0.9405 (pt0) cc_final: 0.9202 (pt0) REVERT: j 6 LYS cc_start: 0.9651 (mtmt) cc_final: 0.9379 (mtmm) REVERT: j 20 GLU cc_start: 0.9449 (tm-30) cc_final: 0.9178 (tm-30) REVERT: j 24 GLU cc_start: 0.9445 (tp30) cc_final: 0.9177 (tp30) REVERT: ZA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9398 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9591 (mt) cc_final: 0.9296 (mt) REVERT: ZA 120 GLU cc_start: 0.9451 (pt0) cc_final: 0.9160 (pt0) REVERT: k 6 LYS cc_start: 0.9409 (mtmt) cc_final: 0.9070 (mtmm) REVERT: k 10 GLU cc_start: 0.9530 (tp30) cc_final: 0.9105 (mm-30) REVERT: k 13 LYS cc_start: 0.9587 (mtpt) cc_final: 0.9223 (mtmm) REVERT: k 17 LYS cc_start: 0.9719 (tttt) cc_final: 0.9470 (tppp) REVERT: k 20 GLU cc_start: 0.9370 (tm-30) cc_final: 0.9029 (tm-30) REVERT: aA 110 GLU cc_start: 0.9669 (tt0) cc_final: 0.9157 (tp30) REVERT: aA 113 LYS cc_start: 0.9637 (mttt) cc_final: 0.9420 (mtpp) REVERT: aA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9403 (mmmm) REVERT: l 20 GLU cc_start: 0.9014 (tm-30) cc_final: 0.8726 (tm-30) REVERT: bA 117 LYS cc_start: 0.9697 (mmtp) cc_final: 0.9483 (mmmm) REVERT: bA 119 LEU cc_start: 0.9636 (mt) cc_final: 0.9425 (mt) REVERT: m 6 LYS cc_start: 0.9438 (mttt) cc_final: 0.8934 (mtmm) REVERT: m 10 GLU cc_start: 0.9540 (tp30) cc_final: 0.9022 (mm-30) REVERT: m 13 LYS cc_start: 0.9537 (mtpt) cc_final: 0.9318 (mtpp) REVERT: m 20 GLU cc_start: 0.9399 (tm-30) cc_final: 0.9191 (tm-30) REVERT: m 24 GLU cc_start: 0.9402 (tp30) cc_final: 0.9127 (tm-30) REVERT: cA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9496 (mmmm) REVERT: cA 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9249 (mt) REVERT: cA 125 ILE cc_start: 0.9589 (mm) cc_final: 0.9379 (pt) REVERT: n 10 GLU cc_start: 0.9521 (tp30) cc_final: 0.9060 (mm-30) REVERT: n 15 TYR cc_start: 0.9574 (t80) cc_final: 0.9355 (t80) REVERT: n 19 LEU cc_start: 0.9582 (mm) cc_final: 0.9182 (mm) REVERT: dA 106 LYS cc_start: 0.9549 (ptpt) cc_final: 0.9338 (ptpp) REVERT: dA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9350 (mmmm) REVERT: dA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9317 (mt) REVERT: o 24 GLU cc_start: 0.9592 (tp30) cc_final: 0.9204 (tm-30) REVERT: o 27 LYS cc_start: 0.9304 (tttt) cc_final: 0.9033 (ptmm) REVERT: eA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9385 (mmmm) REVERT: eA 119 LEU cc_start: 0.9490 (mt) cc_final: 0.9141 (mt) REVERT: eA 120 GLU cc_start: 0.9326 (pp20) cc_final: 0.9074 (pp20) REVERT: p 27 LYS cc_start: 0.9632 (tttt) cc_final: 0.9414 (ptmm) REVERT: fA 106 LYS cc_start: 0.9504 (ptpt) cc_final: 0.9168 (ptpp) REVERT: fA 110 GLU cc_start: 0.9591 (tt0) cc_final: 0.9185 (mt-10) REVERT: fA 113 LYS cc_start: 0.9535 (mttt) cc_final: 0.9271 (mtmm) REVERT: fA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9392 (mmmm) REVERT: fA 119 LEU cc_start: 0.9562 (mt) cc_final: 0.9353 (mt) REVERT: q 20 GLU cc_start: 0.9381 (tm-30) cc_final: 0.9115 (tm-30) REVERT: q 24 GLU cc_start: 0.9532 (tp30) cc_final: 0.9059 (tm-30) REVERT: q 27 LYS cc_start: 0.9417 (tttt) cc_final: 0.9216 (ptmm) REVERT: gA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9404 (mmmm) REVERT: gA 119 LEU cc_start: 0.9347 (mt) cc_final: 0.9108 (mt) REVERT: r 6 LYS cc_start: 0.9594 (mttt) cc_final: 0.9342 (mtmt) REVERT: r 13 LYS cc_start: 0.9561 (mtpt) cc_final: 0.9301 (mtmm) REVERT: r 19 LEU cc_start: 0.9586 (mm) cc_final: 0.9334 (mm) REVERT: r 20 GLU cc_start: 0.9275 (tm-30) cc_final: 0.8947 (tm-30) REVERT: hA 117 LYS cc_start: 0.9626 (mmtp) cc_final: 0.9376 (mmmm) REVERT: s 6 LYS cc_start: 0.9559 (mttt) cc_final: 0.9307 (mtmm) REVERT: s 24 GLU cc_start: 0.9539 (tp30) cc_final: 0.9216 (tm-30) REVERT: iA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9456 (mmmm) REVERT: iA 119 LEU cc_start: 0.9311 (mt) cc_final: 0.8931 (mt) REVERT: iA 125 ILE cc_start: 0.9474 (mm) cc_final: 0.9174 (tp) REVERT: t 13 LYS cc_start: 0.9657 (mtpt) cc_final: 0.9402 (mtmm) REVERT: t 20 GLU cc_start: 0.9287 (tm-30) cc_final: 0.8955 (tm-30) REVERT: t 24 GLU cc_start: 0.9405 (tp30) cc_final: 0.8643 (tm-30) REVERT: t 25 ILE cc_start: 0.9380 (mt) cc_final: 0.9145 (mt) REVERT: jA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9353 (mmmm) REVERT: jA 119 LEU cc_start: 0.9482 (mt) cc_final: 0.9187 (mt) REVERT: u 29 GLN cc_start: 0.8321 (mt0) cc_final: 0.7972 (tp-100) REVERT: kA 110 GLU cc_start: 0.9627 (tt0) cc_final: 0.9321 (tm-30) REVERT: kA 111 ILE cc_start: 0.9403 (mt) cc_final: 0.9102 (mt) REVERT: kA 119 LEU cc_start: 0.9563 (mt) cc_final: 0.9346 (mt) REVERT: v 6 LYS cc_start: 0.9628 (mttt) cc_final: 0.9240 (mtmm) REVERT: v 10 GLU cc_start: 0.9613 (tp30) cc_final: 0.9156 (mm-30) REVERT: lA 113 LYS cc_start: 0.9629 (mttt) cc_final: 0.9305 (mtpp) REVERT: lA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9368 (mmmm) REVERT: lA 119 LEU cc_start: 0.9589 (mt) cc_final: 0.9375 (mt) REVERT: w 6 LYS cc_start: 0.9353 (mtmm) cc_final: 0.8925 (mtmm) REVERT: w 10 GLU cc_start: 0.9615 (tp30) cc_final: 0.8942 (mm-30) REVERT: w 24 GLU cc_start: 0.9641 (tp30) cc_final: 0.9324 (tm-30) REVERT: w 27 LYS cc_start: 0.9555 (tttt) cc_final: 0.9304 (ptmm) REVERT: mA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9372 (mmmm) REVERT: x 15 TYR cc_start: 0.9474 (t80) cc_final: 0.9203 (t80) REVERT: x 19 LEU cc_start: 0.9720 (mm) cc_final: 0.9353 (mm) REVERT: x 20 GLU cc_start: 0.9225 (tm-30) cc_final: 0.8842 (tm-30) REVERT: nA 106 LYS cc_start: 0.9658 (ptpt) cc_final: 0.9216 (ptpp) REVERT: nA 110 GLU cc_start: 0.9555 (tt0) cc_final: 0.9155 (mt-10) REVERT: nA 113 LYS cc_start: 0.9700 (mttt) cc_final: 0.9336 (mttp) REVERT: nA 119 LEU cc_start: 0.9601 (mt) cc_final: 0.9377 (mt) REVERT: y 10 GLU cc_start: 0.9604 (tp30) cc_final: 0.9362 (mm-30) REVERT: y 24 GLU cc_start: 0.9553 (tp30) cc_final: 0.9233 (tm-30) REVERT: oA 113 LYS cc_start: 0.9693 (mttt) cc_final: 0.9409 (mtpp) REVERT: oA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9501 (mmmm) REVERT: oA 119 LEU cc_start: 0.9614 (mt) cc_final: 0.9412 (mt) REVERT: oA 125 ILE cc_start: 0.9336 (mm) cc_final: 0.9105 (tp) REVERT: z 13 LYS cc_start: 0.9691 (mtpt) cc_final: 0.9398 (mtmm) REVERT: z 19 LEU cc_start: 0.9712 (mm) cc_final: 0.9301 (mm) REVERT: z 20 GLU cc_start: 0.9364 (tm-30) cc_final: 0.9108 (tm-30) REVERT: z 24 GLU cc_start: 0.9672 (tp30) cc_final: 0.9126 (tm-30) REVERT: pA 106 LYS cc_start: 0.9564 (ptpt) cc_final: 0.9300 (ptpp) REVERT: pA 110 GLU cc_start: 0.9598 (tt0) cc_final: 0.9359 (mt-10) REVERT: pA 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9388 (mmmm) REVERT: pA 119 LEU cc_start: 0.9489 (mt) cc_final: 0.9227 (mt) outliers start: 11 outliers final: 3 residues processed: 1510 average time/residue: 0.4051 time to fit residues: 898.6570 Evaluate side-chains 1219 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1214 time to evaluate : 2.546 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 116 optimal weight: 7.9990 chunk 2 optimal weight: 3.9990 chunk 8 optimal weight: 10.0000 chunk 158 optimal weight: 5.9990 chunk 195 optimal weight: 2.9990 chunk 130 optimal weight: 0.9980 chunk 119 optimal weight: 10.0000 chunk 50 optimal weight: 10.0000 chunk 49 optimal weight: 4.9990 chunk 100 optimal weight: 9.9990 chunk 126 optimal weight: 3.9990 overall best weight: 3.3988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 101 GLN OA 101 GLN ** UA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 101 GLN ** aA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** cA 101 GLN eA 101 GLN iA 101 GLN mA 101 GLN oA 101 GLN pA 101 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2967 r_free = 0.2967 target = 0.044432 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2588 r_free = 0.2588 target = 0.030017 restraints weight = 102744.338| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 22)----------------| | r_work = 0.2638 r_free = 0.2638 target = 0.031500 restraints weight = 56364.235| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 26)----------------| | r_work = 0.2669 r_free = 0.2669 target = 0.032495 restraints weight = 37809.159| |-----------------------------------------------------------------------------| r_work (final): 0.2651 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8740 moved from start: 0.3574 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.027 23504 Z= 0.161 Angle : 0.489 4.305 31512 Z= 0.285 Chirality : 0.040 0.123 3848 Planarity : 0.002 0.010 3952 Dihedral : 3.646 15.435 3120 Min Nonbonded Distance : 2.492 Molprobity Statistics. All-atom Clashscore : 8.06 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.05 % Allowed : 5.22 % Favored : 94.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 5.08 (0.13), residues: 2808 helix: 3.28 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISjA 122 TYR 0.022 0.002 TYR C 15 Details of bonding type rmsd hydrogen bonds : bond 0.03259 ( 2496) hydrogen bonds : angle 4.24031 ( 7488) covalent geometry : bond 0.00341 (23504) covalent geometry : angle 0.48948 (31512) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1456 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1455 time to evaluate : 2.546 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 24 GLU cc_start: 0.9551 (tp30) cc_final: 0.9251 (tm-30) REVERT: 0 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9433 (mtpp) REVERT: 0 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9456 (mmmm) REVERT: 0 119 LEU cc_start: 0.9488 (mt) cc_final: 0.9188 (mt) REVERT: B 10 GLU cc_start: 0.9565 (tp30) cc_final: 0.8868 (mm-30) REVERT: B 13 LYS cc_start: 0.9673 (mtpt) cc_final: 0.9349 (mtmm) REVERT: B 20 GLU cc_start: 0.9416 (tm-30) cc_final: 0.9198 (tm-30) REVERT: B 24 GLU cc_start: 0.9499 (tp30) cc_final: 0.8933 (tm-30) REVERT: B 25 ILE cc_start: 0.9447 (mt) cc_final: 0.9153 (mt) REVERT: B 29 GLN cc_start: 0.8186 (mt0) cc_final: 0.7923 (tp-100) REVERT: 1 117 LYS cc_start: 0.9730 (mttm) cc_final: 0.9463 (mmmm) REVERT: 1 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9236 (mt) REVERT: C 13 LYS cc_start: 0.9673 (mtpt) cc_final: 0.9383 (mtmm) REVERT: C 24 GLU cc_start: 0.9681 (tp30) cc_final: 0.9343 (tm-30) REVERT: 2 106 LYS cc_start: 0.9618 (ptpt) cc_final: 0.9242 (ptpp) REVERT: 2 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9246 (mt-10) REVERT: 2 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9367 (mtmm) REVERT: 2 117 LYS cc_start: 0.9714 (mmtp) cc_final: 0.9480 (mmmm) REVERT: D 6 LYS cc_start: 0.9605 (mtmt) cc_final: 0.9379 (mtmm) REVERT: D 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9420 (mtmm) REVERT: D 24 GLU cc_start: 0.9494 (tp30) cc_final: 0.9089 (tm-30) REVERT: D 25 ILE cc_start: 0.9445 (mt) cc_final: 0.9172 (mm) REVERT: D 27 LYS cc_start: 0.9584 (tttt) cc_final: 0.9264 (ptmm) REVERT: 3 106 LYS cc_start: 0.9642 (ptpt) cc_final: 0.9396 (ptpp) REVERT: 3 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9472 (mtpp) REVERT: 3 117 LYS cc_start: 0.9692 (mmtp) cc_final: 0.9460 (mmmm) REVERT: 3 119 LEU cc_start: 0.9607 (mt) cc_final: 0.9356 (mt) REVERT: E 6 LYS cc_start: 0.9684 (mttt) cc_final: 0.9188 (mttt) REVERT: E 10 GLU cc_start: 0.9606 (tp30) cc_final: 0.9186 (mm-30) REVERT: E 15 TYR cc_start: 0.9655 (t80) cc_final: 0.9346 (t80) REVERT: E 24 GLU cc_start: 0.9544 (tp30) cc_final: 0.9257 (tm-30) REVERT: E 27 LYS cc_start: 0.9466 (tttt) cc_final: 0.9245 (ptmm) REVERT: 4 106 LYS cc_start: 0.9552 (ptpt) cc_final: 0.9224 (ptpp) REVERT: 4 110 GLU cc_start: 0.9601 (tt0) cc_final: 0.9193 (mt-10) REVERT: 4 113 LYS cc_start: 0.9636 (mttt) cc_final: 0.9299 (mtmm) REVERT: 4 117 LYS cc_start: 0.9694 (mmtp) cc_final: 0.9446 (mmmm) REVERT: 4 119 LEU cc_start: 0.9616 (mt) cc_final: 0.9343 (mt) REVERT: F 6 LYS cc_start: 0.9597 (mtmt) cc_final: 0.9376 (mtmm) REVERT: F 24 GLU cc_start: 0.9371 (tm-30) cc_final: 0.8963 (tm-30) REVERT: F 27 LYS cc_start: 0.9483 (tttt) cc_final: 0.9114 (ptmm) REVERT: 5 106 LYS cc_start: 0.9478 (ptpp) cc_final: 0.9220 (ptpp) REVERT: 5 110 GLU cc_start: 0.9715 (tt0) cc_final: 0.9294 (mt-10) REVERT: 5 113 LYS cc_start: 0.9720 (mttt) cc_final: 0.9484 (mtmm) REVERT: 5 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9529 (mmmm) REVERT: 5 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9244 (mt) REVERT: G 6 LYS cc_start: 0.9533 (mttm) cc_final: 0.9196 (mttt) REVERT: G 20 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9142 (tm-30) REVERT: G 24 GLU cc_start: 0.9474 (tp30) cc_final: 0.8946 (tm-30) REVERT: 6 117 LYS cc_start: 0.9703 (mmtp) cc_final: 0.9394 (mmmm) REVERT: H 13 LYS cc_start: 0.9609 (mtpt) cc_final: 0.9292 (mtmm) REVERT: H 20 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9145 (tm-30) REVERT: H 24 GLU cc_start: 0.9599 (tp30) cc_final: 0.9186 (tm-30) REVERT: 7 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.9293 (mt-10) REVERT: 7 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9429 (mtpp) REVERT: 7 117 LYS cc_start: 0.9730 (mmtp) cc_final: 0.9505 (mmmm) REVERT: 7 119 LEU cc_start: 0.9589 (mt) cc_final: 0.9342 (mt) REVERT: I 6 LYS cc_start: 0.9651 (mttm) cc_final: 0.9335 (mtmm) REVERT: I 20 GLU cc_start: 0.9388 (tm-30) cc_final: 0.9034 (tm-30) REVERT: I 24 GLU cc_start: 0.9488 (tp30) cc_final: 0.8959 (tm-30) REVERT: 8 117 LYS cc_start: 0.9757 (mttm) cc_final: 0.9477 (mmmm) REVERT: 8 119 LEU cc_start: 0.9591 (mt) cc_final: 0.9309 (mt) REVERT: J 20 GLU cc_start: 0.9310 (tm-30) cc_final: 0.8972 (tm-30) REVERT: J 24 GLU cc_start: 0.9470 (tp30) cc_final: 0.9110 (tm-30) REVERT: 9 117 LYS cc_start: 0.9711 (mttm) cc_final: 0.9289 (mmmm) REVERT: 9 119 LEU cc_start: 0.9554 (mt) cc_final: 0.9306 (mt) REVERT: K 13 LYS cc_start: 0.9655 (mtpt) cc_final: 0.9308 (mtmm) REVERT: K 19 LEU cc_start: 0.9564 (mm) cc_final: 0.9279 (mm) REVERT: AA 110 GLU cc_start: 0.9624 (tt0) cc_final: 0.9255 (mt-10) REVERT: AA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9544 (mmmm) REVERT: AA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9359 (mt) REVERT: AA 120 GLU cc_start: 0.9542 (pt0) cc_final: 0.9264 (pt0) REVERT: L 10 GLU cc_start: 0.9597 (tp30) cc_final: 0.9115 (mm-30) REVERT: L 20 GLU cc_start: 0.9433 (tm-30) cc_final: 0.9220 (tm-30) REVERT: L 24 GLU cc_start: 0.9485 (tp30) cc_final: 0.9066 (tm-30) REVERT: L 27 LYS cc_start: 0.9517 (tttt) cc_final: 0.9080 (ptmm) REVERT: BA 113 LYS cc_start: 0.9728 (mttt) cc_final: 0.9509 (mtpp) REVERT: BA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9473 (mmmm) REVERT: BA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9270 (mt) REVERT: BA 125 ILE cc_start: 0.9383 (mm) cc_final: 0.9156 (pt) REVERT: M 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9327 (tm-30) REVERT: M 27 LYS cc_start: 0.9541 (tttt) cc_final: 0.9292 (ptmm) REVERT: CA 106 LYS cc_start: 0.9511 (ptpp) cc_final: 0.9085 (ptpp) REVERT: CA 113 LYS cc_start: 0.9656 (mttt) cc_final: 0.9337 (mtmm) REVERT: CA 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9402 (mmmm) REVERT: CA 125 ILE cc_start: 0.9379 (mm) cc_final: 0.9085 (mm) REVERT: N 10 GLU cc_start: 0.9560 (tp30) cc_final: 0.9025 (mm-30) REVERT: N 24 GLU cc_start: 0.9543 (tp30) cc_final: 0.9192 (tm-30) REVERT: DA 113 LYS cc_start: 0.9635 (mtpp) cc_final: 0.9323 (mtmm) REVERT: DA 117 LYS cc_start: 0.9706 (mttm) cc_final: 0.9434 (mmmm) REVERT: O 6 LYS cc_start: 0.9611 (mttm) cc_final: 0.9102 (mtmm) REVERT: O 10 GLU cc_start: 0.9592 (tp30) cc_final: 0.8878 (mm-30) REVERT: O 13 LYS cc_start: 0.9596 (mtpt) cc_final: 0.9242 (mtmm) REVERT: O 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.8887 (tm-30) REVERT: O 27 LYS cc_start: 0.9539 (tttt) cc_final: 0.9313 (ptmm) REVERT: EA 113 LYS cc_start: 0.9741 (mttt) cc_final: 0.9442 (mtmm) REVERT: EA 117 LYS cc_start: 0.9661 (mmtp) cc_final: 0.9394 (mmmm) REVERT: EA 119 LEU cc_start: 0.9635 (mt) cc_final: 0.9424 (mt) REVERT: P 6 LYS cc_start: 0.9707 (mttm) cc_final: 0.9434 (mtmm) REVERT: P 19 LEU cc_start: 0.9667 (mm) cc_final: 0.9375 (mm) REVERT: P 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.9189 (tm-30) REVERT: P 27 LYS cc_start: 0.9578 (tttt) cc_final: 0.9368 (ptmm) REVERT: FA 110 GLU cc_start: 0.9668 (tt0) cc_final: 0.9418 (tt0) REVERT: FA 113 LYS cc_start: 0.9661 (mttt) cc_final: 0.9355 (mtmm) REVERT: FA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9423 (mmmm) REVERT: FA 119 LEU cc_start: 0.9613 (mt) cc_final: 0.9380 (mt) REVERT: FA 125 ILE cc_start: 0.9358 (mm) cc_final: 0.9125 (pt) REVERT: Q 10 GLU cc_start: 0.9428 (tp30) cc_final: 0.9080 (mm-30) REVERT: Q 20 GLU cc_start: 0.9406 (tm-30) cc_final: 0.9198 (tm-30) REVERT: Q 24 GLU cc_start: 0.9467 (tp30) cc_final: 0.8881 (tm-30) REVERT: GA 113 LYS cc_start: 0.9598 (mttt) cc_final: 0.9345 (mtpp) REVERT: GA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9396 (mmmm) REVERT: GA 119 LEU cc_start: 0.9587 (mt) cc_final: 0.9309 (mt) REVERT: GA 120 GLU cc_start: 0.9374 (pt0) cc_final: 0.9130 (pt0) REVERT: R 6 LYS cc_start: 0.9433 (mtmm) cc_final: 0.9114 (mtmm) REVERT: HA 106 LYS cc_start: 0.9532 (ptpp) cc_final: 0.9153 (ptpp) REVERT: HA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9447 (mmmm) REVERT: HA 119 LEU cc_start: 0.9530 (mt) cc_final: 0.9221 (mt) REVERT: S 13 LYS cc_start: 0.9634 (mtpt) cc_final: 0.9355 (mtmm) REVERT: IA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9446 (mmmm) REVERT: IA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9301 (mt) REVERT: T 6 LYS cc_start: 0.9685 (mtmt) cc_final: 0.9121 (mtmm) REVERT: T 10 GLU cc_start: 0.9585 (tp30) cc_final: 0.9142 (mm-30) REVERT: T 20 GLU cc_start: 0.9379 (tm-30) cc_final: 0.9157 (tm-30) REVERT: JA 113 LYS cc_start: 0.9663 (mttt) cc_final: 0.9420 (mtpp) REVERT: JA 117 LYS cc_start: 0.9667 (mmtp) cc_final: 0.9444 (mmmm) REVERT: JA 119 LEU cc_start: 0.9659 (mt) cc_final: 0.9376 (mt) REVERT: U 13 LYS cc_start: 0.9625 (mtpp) cc_final: 0.9316 (mtmm) REVERT: U 15 TYR cc_start: 0.9550 (t80) cc_final: 0.9312 (t80) REVERT: U 19 LEU cc_start: 0.9676 (mm) cc_final: 0.9283 (mm) REVERT: U 27 LYS cc_start: 0.9637 (tttt) cc_final: 0.9319 (ttpp) REVERT: KA 113 LYS cc_start: 0.9718 (mttt) cc_final: 0.9379 (mtmm) REVERT: KA 117 LYS cc_start: 0.9727 (mmtp) cc_final: 0.9450 (mmmm) REVERT: KA 119 LEU cc_start: 0.9589 (mt) cc_final: 0.9318 (mt) REVERT: V 6 LYS cc_start: 0.9673 (mttt) cc_final: 0.9183 (mtmm) REVERT: V 10 GLU cc_start: 0.9563 (tp30) cc_final: 0.8813 (mm-30) REVERT: V 13 LYS cc_start: 0.9625 (mtpp) cc_final: 0.9311 (mtmm) REVERT: V 15 TYR cc_start: 0.9514 (t80) cc_final: 0.9220 (t80) REVERT: V 24 GLU cc_start: 0.9482 (tp30) cc_final: 0.9038 (tm-30) REVERT: V 27 LYS cc_start: 0.9506 (tttt) cc_final: 0.9216 (ptmm) REVERT: LA 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.9258 (mt-10) REVERT: LA 113 LYS cc_start: 0.9615 (mttt) cc_final: 0.9378 (mtmm) REVERT: LA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9543 (mmmm) REVERT: W 6 LYS cc_start: 0.9649 (mttm) cc_final: 0.9171 (mtmm) REVERT: W 10 GLU cc_start: 0.9607 (tp30) cc_final: 0.9068 (mm-30) REVERT: W 15 TYR cc_start: 0.9626 (t80) cc_final: 0.9314 (t80) REVERT: W 24 GLU cc_start: 0.9431 (tp30) cc_final: 0.9072 (tm-30) REVERT: W 27 LYS cc_start: 0.9594 (tttt) cc_final: 0.9271 (ptmm) REVERT: MA 110 GLU cc_start: 0.9662 (tt0) cc_final: 0.9201 (mt-10) REVERT: MA 113 LYS cc_start: 0.9591 (mttt) cc_final: 0.9297 (mtmm) REVERT: MA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9447 (mmmm) REVERT: MA 119 LEU cc_start: 0.9639 (mt) cc_final: 0.9292 (mt) REVERT: MA 120 GLU cc_start: 0.9293 (pt0) cc_final: 0.9008 (pt0) REVERT: MA 125 ILE cc_start: 0.9386 (mm) cc_final: 0.9171 (pt) REVERT: X 19 LEU cc_start: 0.9609 (mm) cc_final: 0.9399 (mm) REVERT: X 24 GLU cc_start: 0.9536 (tp30) cc_final: 0.9323 (tm-30) REVERT: X 27 LYS cc_start: 0.9480 (tttt) cc_final: 0.9266 (ptmm) REVERT: NA 113 LYS cc_start: 0.9626 (mttt) cc_final: 0.9413 (mtpp) REVERT: NA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9488 (mmmm) REVERT: NA 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9130 (mt) REVERT: Y 20 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9092 (tm-30) REVERT: Y 24 GLU cc_start: 0.9574 (tp30) cc_final: 0.9068 (tm-30) REVERT: OA 117 LYS cc_start: 0.9726 (mttm) cc_final: 0.9505 (mmmm) REVERT: OA 119 LEU cc_start: 0.9530 (mt) cc_final: 0.9275 (mt) REVERT: OA 125 ILE cc_start: 0.9454 (mm) cc_final: 0.9231 (tp) REVERT: Z 13 LYS cc_start: 0.9670 (mtpt) cc_final: 0.9344 (mtmm) REVERT: Z 24 GLU cc_start: 0.9589 (tp30) cc_final: 0.9250 (tm-30) REVERT: PA 110 GLU cc_start: 0.9582 (tt0) cc_final: 0.9203 (mt-10) REVERT: PA 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9373 (mtmm) REVERT: PA 119 LEU cc_start: 0.9637 (mt) cc_final: 0.9398 (mt) REVERT: a 13 LYS cc_start: 0.9618 (mtpt) cc_final: 0.9372 (mtmm) REVERT: a 19 LEU cc_start: 0.9610 (mm) cc_final: 0.9394 (mm) REVERT: a 24 GLU cc_start: 0.9375 (tp30) cc_final: 0.8889 (tm-30) REVERT: QA 117 LYS cc_start: 0.9743 (mttm) cc_final: 0.9444 (mmmm) REVERT: QA 119 LEU cc_start: 0.9626 (mt) cc_final: 0.9319 (mt) REVERT: b 6 LYS cc_start: 0.9629 (mttt) cc_final: 0.9255 (mtmm) REVERT: b 10 GLU cc_start: 0.9541 (tp30) cc_final: 0.9098 (mm-30) REVERT: b 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9097 (tm-30) REVERT: b 24 GLU cc_start: 0.9509 (tp30) cc_final: 0.9129 (tm-30) REVERT: RA 117 LYS cc_start: 0.9732 (mmmm) cc_final: 0.9368 (mmmm) REVERT: RA 119 LEU cc_start: 0.9458 (mt) cc_final: 0.9249 (mt) REVERT: RA 120 GLU cc_start: 0.9293 (pt0) cc_final: 0.9087 (pp20) REVERT: c 13 LYS cc_start: 0.9665 (mtpp) cc_final: 0.9284 (mtmm) REVERT: c 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9130 (tp30) REVERT: c 27 LYS cc_start: 0.9529 (tttt) cc_final: 0.9099 (ttpp) REVERT: SA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9335 (mmmm) REVERT: SA 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9289 (mt) REVERT: d 24 GLU cc_start: 0.9550 (tp30) cc_final: 0.9092 (tm-30) REVERT: TA 113 LYS cc_start: 0.9691 (mttt) cc_final: 0.9459 (mtpp) REVERT: TA 117 LYS cc_start: 0.9724 (mttm) cc_final: 0.9382 (mmmm) REVERT: TA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9082 (mt) REVERT: TA 124 GLU cc_start: 0.9650 (mm-30) cc_final: 0.9443 (mm-30) REVERT: e 10 GLU cc_start: 0.9524 (tp30) cc_final: 0.9280 (mm-30) REVERT: e 19 LEU cc_start: 0.9604 (mm) cc_final: 0.9217 (mm) REVERT: UA 110 GLU cc_start: 0.9672 (tt0) cc_final: 0.9171 (tp30) REVERT: UA 113 LYS cc_start: 0.9700 (mtpp) cc_final: 0.9483 (mtpp) REVERT: UA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9449 (mmmm) REVERT: UA 119 LEU cc_start: 0.9361 (mt) cc_final: 0.9025 (mt) REVERT: UA 124 GLU cc_start: 0.9305 (pp20) cc_final: 0.9069 (pp20) REVERT: f 6 LYS cc_start: 0.9570 (mttt) cc_final: 0.9148 (mtmm) REVERT: f 10 GLU cc_start: 0.9544 (tp30) cc_final: 0.9023 (mm-30) REVERT: f 24 GLU cc_start: 0.9623 (tp30) cc_final: 0.9309 (tm-30) REVERT: VA 113 LYS cc_start: 0.9657 (mttt) cc_final: 0.9264 (mttp) REVERT: VA 117 LYS cc_start: 0.9676 (mmtp) cc_final: 0.9449 (mmmm) REVERT: VA 119 LEU cc_start: 0.9684 (mt) cc_final: 0.9446 (mt) REVERT: g 6 LYS cc_start: 0.9577 (mttt) cc_final: 0.9245 (mtpp) REVERT: g 10 GLU cc_start: 0.9458 (tp30) cc_final: 0.8941 (mm-30) REVERT: g 24 GLU cc_start: 0.9386 (tp30) cc_final: 0.9014 (tm-30) REVERT: WA 106 LYS cc_start: 0.9637 (ptpt) cc_final: 0.9410 (ptpp) REVERT: WA 117 LYS cc_start: 0.9719 (mttm) cc_final: 0.9427 (mmmm) REVERT: WA 119 LEU cc_start: 0.9497 (mt) cc_final: 0.9218 (mt) REVERT: WA 120 GLU cc_start: 0.9435 (pt0) cc_final: 0.9215 (pt0) REVERT: h 6 LYS cc_start: 0.9634 (mttt) cc_final: 0.9104 (mtmm) REVERT: h 10 GLU cc_start: 0.9573 (tp30) cc_final: 0.9067 (mm-30) REVERT: h 19 LEU cc_start: 0.9651 (mm) cc_final: 0.9405 (mm) REVERT: XA 110 GLU cc_start: 0.9630 (tt0) cc_final: 0.9356 (mt-10) REVERT: XA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9541 (mmmm) REVERT: XA 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9273 (mt) REVERT: i 6 LYS cc_start: 0.9605 (mtpp) cc_final: 0.9310 (mtmm) REVERT: YA 119 LEU cc_start: 0.9599 (mt) cc_final: 0.9301 (mt) REVERT: j 6 LYS cc_start: 0.9707 (mtmt) cc_final: 0.9430 (mtmm) REVERT: j 20 GLU cc_start: 0.9323 (tm-30) cc_final: 0.9043 (tm-30) REVERT: j 24 GLU cc_start: 0.9510 (tp30) cc_final: 0.9261 (tp30) REVERT: ZA 106 LYS cc_start: 0.9588 (ptpp) cc_final: 0.9257 (ptpp) REVERT: ZA 110 GLU cc_start: 0.9651 (tt0) cc_final: 0.9368 (mt-10) REVERT: ZA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9487 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9639 (mt) cc_final: 0.9409 (mt) REVERT: k 10 GLU cc_start: 0.9544 (tp30) cc_final: 0.9096 (mm-30) REVERT: k 13 LYS cc_start: 0.9719 (mtpt) cc_final: 0.9362 (mtmm) REVERT: k 17 LYS cc_start: 0.9739 (tttt) cc_final: 0.9475 (tppp) REVERT: k 20 GLU cc_start: 0.9328 (tm-30) cc_final: 0.9009 (tm-30) REVERT: k 24 GLU cc_start: 0.9634 (tp30) cc_final: 0.9309 (tm-30) REVERT: aA 110 GLU cc_start: 0.9643 (tt0) cc_final: 0.9154 (tp30) REVERT: aA 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9478 (mtpp) REVERT: aA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9508 (mmmm) REVERT: l 20 GLU cc_start: 0.9024 (tm-30) cc_final: 0.8757 (tm-30) REVERT: bA 110 GLU cc_start: 0.9450 (mt-10) cc_final: 0.9219 (mt-10) REVERT: bA 113 LYS cc_start: 0.9668 (mttt) cc_final: 0.9379 (mttp) REVERT: bA 117 LYS cc_start: 0.9731 (mmtp) cc_final: 0.9498 (mmmm) REVERT: bA 119 LEU cc_start: 0.9699 (mt) cc_final: 0.9473 (mt) REVERT: m 6 LYS cc_start: 0.9504 (mttt) cc_final: 0.8990 (mtmm) REVERT: m 10 GLU cc_start: 0.9566 (tp30) cc_final: 0.9048 (mm-30) REVERT: m 13 LYS cc_start: 0.9638 (mtpt) cc_final: 0.9422 (mtpp) REVERT: m 20 GLU cc_start: 0.9337 (tm-30) cc_final: 0.9135 (tm-30) REVERT: m 24 GLU cc_start: 0.9362 (tp30) cc_final: 0.9076 (tm-30) REVERT: cA 106 LYS cc_start: 0.9509 (ptpp) cc_final: 0.9097 (ptpp) REVERT: cA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9411 (mmmm) REVERT: cA 119 LEU cc_start: 0.9563 (mt) cc_final: 0.9285 (mt) REVERT: cA 120 GLU cc_start: 0.9398 (pt0) cc_final: 0.9078 (pt0) REVERT: n 10 GLU cc_start: 0.9533 (tp30) cc_final: 0.9062 (mm-30) REVERT: dA 117 LYS cc_start: 0.9710 (mttm) cc_final: 0.9401 (mmmm) REVERT: o 24 GLU cc_start: 0.9547 (tp30) cc_final: 0.9196 (tm-30) REVERT: o 27 LYS cc_start: 0.9383 (tttt) cc_final: 0.9066 (ptmm) REVERT: eA 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9292 (mt) REVERT: p 24 GLU cc_start: 0.9645 (tp30) cc_final: 0.9207 (tm-30) REVERT: p 27 LYS cc_start: 0.9645 (tttt) cc_final: 0.9434 (ptmm) REVERT: fA 106 LYS cc_start: 0.9527 (ptpt) cc_final: 0.9186 (ptpp) REVERT: fA 110 GLU cc_start: 0.9602 (tt0) cc_final: 0.9201 (mt-10) REVERT: fA 113 LYS cc_start: 0.9588 (mttt) cc_final: 0.9309 (mtmm) REVERT: fA 117 LYS cc_start: 0.9726 (mttm) cc_final: 0.9284 (mmmm) REVERT: q 10 GLU cc_start: 0.9571 (mm-30) cc_final: 0.8992 (mm-30) REVERT: q 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9104 (tm-30) REVERT: q 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.9016 (tm-30) REVERT: q 27 LYS cc_start: 0.9510 (tttt) cc_final: 0.9262 (ptmm) REVERT: gA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9573 (mmmm) REVERT: gA 119 LEU cc_start: 0.9444 (mt) cc_final: 0.9203 (mt) REVERT: r 13 LYS cc_start: 0.9655 (mtpt) cc_final: 0.9364 (mtmm) REVERT: r 20 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8930 (tm-30) REVERT: hA 117 LYS cc_start: 0.9666 (mmtp) cc_final: 0.9396 (mmmm) REVERT: s 6 LYS cc_start: 0.9633 (mttt) cc_final: 0.9385 (mtmm) REVERT: s 10 GLU cc_start: 0.9530 (mm-30) cc_final: 0.9228 (mm-30) REVERT: s 13 LYS cc_start: 0.9575 (mtpp) cc_final: 0.9288 (mtmm) REVERT: s 24 GLU cc_start: 0.9406 (tp30) cc_final: 0.9184 (tm-30) REVERT: iA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9408 (mmmm) REVERT: iA 119 LEU cc_start: 0.9449 (mt) cc_final: 0.9134 (mt) REVERT: iA 125 ILE cc_start: 0.9518 (mm) cc_final: 0.9224 (tp) REVERT: t 13 LYS cc_start: 0.9729 (mtpt) cc_final: 0.9465 (mtmm) REVERT: t 20 GLU cc_start: 0.9236 (tm-30) cc_final: 0.8953 (tm-30) REVERT: t 24 GLU cc_start: 0.9449 (tp30) cc_final: 0.8821 (tm-30) REVERT: jA 106 LYS cc_start: 0.9614 (ptpp) cc_final: 0.9290 (ptpp) REVERT: jA 110 GLU cc_start: 0.9729 (tt0) cc_final: 0.9297 (mt-10) REVERT: jA 117 LYS cc_start: 0.9801 (mttm) cc_final: 0.9512 (mmmm) REVERT: jA 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9184 (mt) REVERT: u 6 LYS cc_start: 0.9330 (mtmm) cc_final: 0.9086 (mtmm) REVERT: u 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9328 (mm) REVERT: kA 113 LYS cc_start: 0.9587 (mtpp) cc_final: 0.9347 (mtpp) REVERT: v 6 LYS cc_start: 0.9651 (mttt) cc_final: 0.9224 (mtmm) REVERT: v 10 GLU cc_start: 0.9612 (tp30) cc_final: 0.9145 (mm-30) REVERT: lA 106 LYS cc_start: 0.9557 (ptpp) cc_final: 0.9346 (ptpp) REVERT: lA 113 LYS cc_start: 0.9678 (mttt) cc_final: 0.9396 (mtpp) REVERT: lA 117 LYS cc_start: 0.9757 (mttm) cc_final: 0.9439 (mmmm) REVERT: lA 119 LEU cc_start: 0.9615 (mt) cc_final: 0.9337 (mt) REVERT: w 10 GLU cc_start: 0.9610 (tp30) cc_final: 0.9387 (mm-30) REVERT: w 27 LYS cc_start: 0.9570 (tttt) cc_final: 0.9343 (ttpp) REVERT: mA 106 LYS cc_start: 0.9588 (ptpt) cc_final: 0.9328 (ptpp) REVERT: mA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9429 (mmmm) REVERT: x 13 LYS cc_start: 0.9720 (mtpp) cc_final: 0.9316 (mtmm) REVERT: x 15 TYR cc_start: 0.9526 (t80) cc_final: 0.9295 (t80) REVERT: x 19 LEU cc_start: 0.9752 (mm) cc_final: 0.9424 (mm) REVERT: x 24 GLU cc_start: 0.9443 (mm-30) cc_final: 0.9061 (tm-30) REVERT: nA 106 LYS cc_start: 0.9654 (ptpt) cc_final: 0.9285 (ptpp) REVERT: nA 110 GLU cc_start: 0.9599 (tt0) cc_final: 0.9143 (mt-10) REVERT: nA 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9328 (mttp) REVERT: nA 119 LEU cc_start: 0.9653 (mt) cc_final: 0.9418 (mt) REVERT: y 6 LYS cc_start: 0.9282 (mtmm) cc_final: 0.8988 (mtmm) REVERT: y 10 GLU cc_start: 0.9617 (tp30) cc_final: 0.9371 (mm-30) REVERT: y 15 TYR cc_start: 0.9629 (t80) cc_final: 0.9382 (t80) REVERT: y 24 GLU cc_start: 0.9541 (tp30) cc_final: 0.9212 (tm-30) REVERT: oA 113 LYS cc_start: 0.9784 (mttt) cc_final: 0.9500 (mtpp) REVERT: oA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9525 (mmmm) REVERT: oA 125 ILE cc_start: 0.9371 (mm) cc_final: 0.9120 (tp) REVERT: z 13 LYS cc_start: 0.9714 (mtpt) cc_final: 0.9429 (mtmm) REVERT: z 19 LEU cc_start: 0.9746 (mm) cc_final: 0.9433 (mm) REVERT: z 20 GLU cc_start: 0.9330 (tm-30) cc_final: 0.9112 (tm-30) REVERT: z 24 GLU cc_start: 0.9676 (tp30) cc_final: 0.9174 (tm-30) REVERT: pA 110 GLU cc_start: 0.9644 (tt0) cc_final: 0.9404 (mt-10) REVERT: pA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9426 (mmmm) REVERT: pA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9271 (mt) outliers start: 1 outliers final: 0 residues processed: 1455 average time/residue: 0.3972 time to fit residues: 853.1444 Evaluate side-chains 1197 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1197 time to evaluate : 2.741 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 35 optimal weight: 5.9990 chunk 131 optimal weight: 8.9990 chunk 1 optimal weight: 8.9990 chunk 71 optimal weight: 6.9990 chunk 198 optimal weight: 10.0000 chunk 75 optimal weight: 9.9990 chunk 113 optimal weight: 0.8980 chunk 146 optimal weight: 7.9990 chunk 162 optimal weight: 5.9990 chunk 56 optimal weight: 9.9990 chunk 145 optimal weight: 0.9990 overall best weight: 4.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: UA 101 GLN ** aA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dA 122 HIS mA 101 GLN oA 101 GLN pA 101 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2934 r_free = 0.2934 target = 0.042854 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2569 r_free = 0.2569 target = 0.029146 restraints weight = 105299.569| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2621 r_free = 0.2621 target = 0.030637 restraints weight = 54661.123| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2655 r_free = 0.2655 target = 0.031671 restraints weight = 35594.325| |-----------------------------------------------------------------------------| r_work (final): 0.2642 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8695 moved from start: 0.4030 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.031 23504 Z= 0.188 Angle : 0.530 4.698 31512 Z= 0.308 Chirality : 0.041 0.137 3848 Planarity : 0.002 0.011 3952 Dihedral : 3.746 13.833 3120 Min Nonbonded Distance : 2.459 Molprobity Statistics. All-atom Clashscore : 9.58 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.05 % Allowed : 2.29 % Favored : 97.66 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.94 (0.13), residues: 2808 helix: 3.20 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.002 HIS 5 122 TYR 0.024 0.002 TYR M 15 Details of bonding type rmsd hydrogen bonds : bond 0.03338 ( 2496) hydrogen bonds : angle 4.33670 ( 7488) covalent geometry : bond 0.00399 (23504) covalent geometry : angle 0.53008 (31512) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1446 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1445 time to evaluate : 3.892 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9324 (tm-30) REVERT: 0 105 LEU cc_start: 0.9615 (mp) cc_final: 0.9395 (mp) REVERT: 0 113 LYS cc_start: 0.9699 (mttt) cc_final: 0.9427 (mtpp) REVERT: 0 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9509 (mmmm) REVERT: 0 119 LEU cc_start: 0.9452 (mt) cc_final: 0.9168 (mt) REVERT: 0 120 GLU cc_start: 0.9370 (pt0) cc_final: 0.9153 (pt0) REVERT: B 10 GLU cc_start: 0.9609 (tp30) cc_final: 0.8948 (mm-30) REVERT: B 13 LYS cc_start: 0.9629 (mtpt) cc_final: 0.9370 (mtmm) REVERT: B 20 GLU cc_start: 0.9503 (tm-30) cc_final: 0.9240 (tm-30) REVERT: B 24 GLU cc_start: 0.9550 (tp30) cc_final: 0.8974 (tm-30) REVERT: B 25 ILE cc_start: 0.9454 (mt) cc_final: 0.9124 (mt) REVERT: B 26 LEU cc_start: 0.9498 (mm) cc_final: 0.9269 (mm) REVERT: B 29 GLN cc_start: 0.8016 (mt0) cc_final: 0.7762 (tp-100) REVERT: 1 117 LYS cc_start: 0.9724 (mttm) cc_final: 0.9475 (mmmm) REVERT: 1 119 LEU cc_start: 0.9501 (mt) cc_final: 0.9166 (mt) REVERT: C 13 LYS cc_start: 0.9652 (mtpt) cc_final: 0.9390 (mtmm) REVERT: 2 110 GLU cc_start: 0.9664 (tt0) cc_final: 0.9283 (mt-10) REVERT: 2 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9400 (mtmm) REVERT: 2 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9227 (mt) REVERT: D 13 LYS cc_start: 0.9661 (mtpt) cc_final: 0.9410 (mtmm) REVERT: D 15 TYR cc_start: 0.9649 (t80) cc_final: 0.9381 (t80) REVERT: D 24 GLU cc_start: 0.9574 (tp30) cc_final: 0.9163 (tm-30) REVERT: D 27 LYS cc_start: 0.9526 (tttt) cc_final: 0.9203 (ptmm) REVERT: 3 110 GLU cc_start: 0.9692 (tt0) cc_final: 0.9226 (mt-10) REVERT: 3 113 LYS cc_start: 0.9645 (mttt) cc_final: 0.9434 (mtpp) REVERT: 3 117 LYS cc_start: 0.9686 (mmtp) cc_final: 0.9443 (mmmm) REVERT: 3 119 LEU cc_start: 0.9546 (mt) cc_final: 0.9245 (mt) REVERT: E 13 LYS cc_start: 0.9697 (mtpp) cc_final: 0.9366 (mtmm) REVERT: E 15 TYR cc_start: 0.9655 (t80) cc_final: 0.9386 (t80) REVERT: E 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9302 (tm-30) REVERT: E 27 LYS cc_start: 0.9447 (tttt) cc_final: 0.9188 (ptmm) REVERT: 4 110 GLU cc_start: 0.9638 (tt0) cc_final: 0.9207 (mt-10) REVERT: 4 113 LYS cc_start: 0.9643 (mttt) cc_final: 0.9325 (mtmm) REVERT: 4 117 LYS cc_start: 0.9699 (mmtp) cc_final: 0.9466 (mmmm) REVERT: 4 119 LEU cc_start: 0.9571 (mt) cc_final: 0.9275 (mt) REVERT: F 6 LYS cc_start: 0.9582 (mtmt) cc_final: 0.8994 (mtmm) REVERT: F 10 GLU cc_start: 0.9602 (tp30) cc_final: 0.8996 (mm-30) REVERT: F 19 LEU cc_start: 0.9567 (mm) cc_final: 0.9295 (mm) REVERT: F 24 GLU cc_start: 0.9484 (tm-30) cc_final: 0.9008 (tm-30) REVERT: F 27 LYS cc_start: 0.9454 (tttt) cc_final: 0.9114 (ptmm) REVERT: 5 110 GLU cc_start: 0.9715 (tt0) cc_final: 0.9273 (mt-10) REVERT: 5 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9454 (mtmm) REVERT: 5 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9544 (mmmm) REVERT: 5 119 LEU cc_start: 0.9503 (mt) cc_final: 0.9171 (mt) REVERT: G 6 LYS cc_start: 0.9560 (mttm) cc_final: 0.9019 (mttt) REVERT: G 10 GLU cc_start: 0.9539 (mm-30) cc_final: 0.9026 (mm-30) REVERT: G 20 GLU cc_start: 0.9414 (tm-30) cc_final: 0.9167 (tm-30) REVERT: G 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.8982 (tm-30) REVERT: 6 117 LYS cc_start: 0.9666 (mmtp) cc_final: 0.9366 (mmmm) REVERT: H 13 LYS cc_start: 0.9601 (mtpt) cc_final: 0.9292 (mtmm) REVERT: H 20 GLU cc_start: 0.9332 (tm-30) cc_final: 0.9114 (tm-30) REVERT: H 24 GLU cc_start: 0.9640 (tp30) cc_final: 0.9234 (tm-30) REVERT: 7 117 LYS cc_start: 0.9731 (mmtp) cc_final: 0.9456 (mmmm) REVERT: 7 119 LEU cc_start: 0.9498 (mt) cc_final: 0.9230 (mt) REVERT: I 6 LYS cc_start: 0.9645 (mttm) cc_final: 0.8997 (mtmm) REVERT: I 10 GLU cc_start: 0.9526 (tp30) cc_final: 0.9061 (mm-30) REVERT: I 19 LEU cc_start: 0.9597 (mm) cc_final: 0.9371 (mm) REVERT: I 20 GLU cc_start: 0.9480 (tm-30) cc_final: 0.9109 (tm-30) REVERT: I 24 GLU cc_start: 0.9557 (tp30) cc_final: 0.8980 (tm-30) REVERT: 8 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9410 (mmmm) REVERT: 8 119 LEU cc_start: 0.9516 (mt) cc_final: 0.9216 (mt) REVERT: J 20 GLU cc_start: 0.9410 (tm-30) cc_final: 0.9030 (tm-30) REVERT: J 24 GLU cc_start: 0.9558 (tp30) cc_final: 0.9098 (tm-30) REVERT: 9 117 LYS cc_start: 0.9701 (mttm) cc_final: 0.9281 (mmmm) REVERT: 9 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9285 (mt) REVERT: 9 125 ILE cc_start: 0.9454 (mm) cc_final: 0.9231 (pt) REVERT: K 13 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9328 (mtmm) REVERT: K 19 LEU cc_start: 0.9547 (mm) cc_final: 0.9241 (mm) REVERT: K 20 GLU cc_start: 0.9372 (tm-30) cc_final: 0.9163 (tm-30) REVERT: AA 106 LYS cc_start: 0.9568 (ptpt) cc_final: 0.9317 (ptpp) REVERT: AA 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9274 (mt-10) REVERT: AA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9552 (mmmm) REVERT: AA 119 LEU cc_start: 0.9517 (mt) cc_final: 0.9259 (mt) REVERT: AA 120 GLU cc_start: 0.9471 (pt0) cc_final: 0.9227 (pt0) REVERT: L 10 GLU cc_start: 0.9621 (tp30) cc_final: 0.9120 (mm-30) REVERT: L 20 GLU cc_start: 0.9450 (tm-30) cc_final: 0.9228 (tm-30) REVERT: L 24 GLU cc_start: 0.9541 (tp30) cc_final: 0.9038 (tm-30) REVERT: L 27 LYS cc_start: 0.9526 (tttt) cc_final: 0.9142 (ptmm) REVERT: BA 113 LYS cc_start: 0.9715 (mttt) cc_final: 0.9481 (mtpp) REVERT: BA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9478 (mmmm) REVERT: BA 119 LEU cc_start: 0.9484 (mt) cc_final: 0.9208 (mt) REVERT: BA 125 ILE cc_start: 0.9360 (mm) cc_final: 0.9124 (pt) REVERT: M 8 ASP cc_start: 0.9789 (m-30) cc_final: 0.9581 (m-30) REVERT: M 13 LYS cc_start: 0.9658 (mtpp) cc_final: 0.9354 (mtmm) REVERT: M 24 GLU cc_start: 0.9631 (tp30) cc_final: 0.9402 (tm-30) REVERT: M 27 LYS cc_start: 0.9518 (tttt) cc_final: 0.9267 (ptmm) REVERT: CA 106 LYS cc_start: 0.9498 (ptpp) cc_final: 0.9118 (ptpp) REVERT: CA 113 LYS cc_start: 0.9603 (mttt) cc_final: 0.9279 (mtmm) REVERT: CA 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9484 (mmmm) REVERT: CA 119 LEU cc_start: 0.9439 (mt) cc_final: 0.9220 (mt) REVERT: N 10 GLU cc_start: 0.9600 (tp30) cc_final: 0.9025 (mm-30) REVERT: N 24 GLU cc_start: 0.9598 (tp30) cc_final: 0.9228 (tm-30) REVERT: DA 113 LYS cc_start: 0.9563 (mtpp) cc_final: 0.9040 (mtmm) REVERT: DA 117 LYS cc_start: 0.9668 (mttm) cc_final: 0.9403 (mmmm) REVERT: DA 119 LEU cc_start: 0.9629 (mt) cc_final: 0.9380 (mt) REVERT: O 6 LYS cc_start: 0.9605 (mttm) cc_final: 0.9282 (mttt) REVERT: O 13 LYS cc_start: 0.9580 (mtpt) cc_final: 0.9234 (mtmm) REVERT: O 24 GLU cc_start: 0.9539 (tp30) cc_final: 0.9002 (tm-30) REVERT: O 26 LEU cc_start: 0.9576 (mm) cc_final: 0.9281 (mm) REVERT: O 27 LYS cc_start: 0.9514 (tttt) cc_final: 0.9295 (ttmm) REVERT: EA 113 LYS cc_start: 0.9678 (mttt) cc_final: 0.9413 (mtmm) REVERT: EA 117 LYS cc_start: 0.9657 (mmtp) cc_final: 0.9420 (mmmm) REVERT: EA 119 LEU cc_start: 0.9532 (mt) cc_final: 0.9256 (mt) REVERT: P 6 LYS cc_start: 0.9693 (mttm) cc_final: 0.9014 (mtmm) REVERT: P 10 GLU cc_start: 0.9597 (tp30) cc_final: 0.8993 (mm-30) REVERT: P 19 LEU cc_start: 0.9675 (mm) cc_final: 0.9302 (mm) REVERT: P 24 GLU cc_start: 0.9593 (tp30) cc_final: 0.9235 (tm-30) REVERT: P 27 LYS cc_start: 0.9554 (tttt) cc_final: 0.9317 (ptmm) REVERT: FA 110 GLU cc_start: 0.9705 (tt0) cc_final: 0.9503 (tt0) REVERT: FA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9395 (mtmm) REVERT: FA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9469 (mmmm) REVERT: FA 119 LEU cc_start: 0.9530 (mt) cc_final: 0.9250 (mt) REVERT: FA 125 ILE cc_start: 0.9333 (mm) cc_final: 0.9126 (pt) REVERT: Q 20 GLU cc_start: 0.9467 (tm-30) cc_final: 0.9231 (tm-30) REVERT: Q 24 GLU cc_start: 0.9519 (tp30) cc_final: 0.9014 (tm-30) REVERT: Q 27 LYS cc_start: 0.9444 (ttpp) cc_final: 0.9226 (ttpp) REVERT: GA 113 LYS cc_start: 0.9590 (mttt) cc_final: 0.9353 (mtpp) REVERT: GA 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9425 (mmmm) REVERT: GA 119 LEU cc_start: 0.9528 (mt) cc_final: 0.9271 (mt) REVERT: GA 120 GLU cc_start: 0.9425 (pt0) cc_final: 0.9085 (pt0) REVERT: HA 106 LYS cc_start: 0.9517 (ptpp) cc_final: 0.9153 (ptpp) REVERT: HA 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9481 (mmmm) REVERT: HA 119 LEU cc_start: 0.9435 (mt) cc_final: 0.9097 (mt) REVERT: HA 125 ILE cc_start: 0.9422 (mm) cc_final: 0.9139 (pt) REVERT: S 13 LYS cc_start: 0.9650 (mtpt) cc_final: 0.9335 (mtmm) REVERT: S 20 GLU cc_start: 0.9354 (tm-30) cc_final: 0.9117 (tm-30) REVERT: IA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9452 (mmmm) REVERT: IA 119 LEU cc_start: 0.9505 (mt) cc_final: 0.9222 (mt) REVERT: T 6 LYS cc_start: 0.9642 (mtmt) cc_final: 0.9053 (mtmm) REVERT: T 10 GLU cc_start: 0.9642 (tp30) cc_final: 0.9091 (mm-30) REVERT: T 20 GLU cc_start: 0.9436 (tm-30) cc_final: 0.9205 (tm-30) REVERT: T 26 LEU cc_start: 0.9470 (mm) cc_final: 0.9190 (mm) REVERT: JA 106 LYS cc_start: 0.9483 (ptpp) cc_final: 0.9260 (ptpp) REVERT: JA 113 LYS cc_start: 0.9653 (mttt) cc_final: 0.9420 (mtpp) REVERT: JA 117 LYS cc_start: 0.9712 (mmtp) cc_final: 0.9368 (mmmm) REVERT: JA 119 LEU cc_start: 0.9602 (mt) cc_final: 0.9384 (mt) REVERT: JA 120 GLU cc_start: 0.9352 (pt0) cc_final: 0.9120 (pp20) REVERT: U 13 LYS cc_start: 0.9609 (mtpp) cc_final: 0.9289 (mtmm) REVERT: U 15 TYR cc_start: 0.9594 (t80) cc_final: 0.9383 (t80) REVERT: U 19 LEU cc_start: 0.9639 (mm) cc_final: 0.9307 (mm) REVERT: U 27 LYS cc_start: 0.9602 (tttt) cc_final: 0.9248 (ttpp) REVERT: KA 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9403 (mtmm) REVERT: KA 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9418 (mmmm) REVERT: KA 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9306 (mt) REVERT: V 10 GLU cc_start: 0.9609 (tp30) cc_final: 0.8845 (mm-30) REVERT: V 13 LYS cc_start: 0.9612 (mtpp) cc_final: 0.9263 (mtmm) REVERT: V 15 TYR cc_start: 0.9579 (t80) cc_final: 0.9262 (t80) REVERT: V 24 GLU cc_start: 0.9546 (tp30) cc_final: 0.9085 (tm-30) REVERT: V 27 LYS cc_start: 0.9464 (tttt) cc_final: 0.9147 (ptmm) REVERT: LA 110 GLU cc_start: 0.9697 (tt0) cc_final: 0.9298 (mp0) REVERT: LA 113 LYS cc_start: 0.9586 (mttt) cc_final: 0.9331 (mtmm) REVERT: LA 117 LYS cc_start: 0.9703 (mttm) cc_final: 0.9411 (mmmm) REVERT: LA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9238 (mt) REVERT: W 6 LYS cc_start: 0.9665 (mttm) cc_final: 0.9109 (mtmm) REVERT: W 10 GLU cc_start: 0.9614 (tp30) cc_final: 0.9048 (mm-30) REVERT: W 15 TYR cc_start: 0.9632 (t80) cc_final: 0.9426 (t80) REVERT: W 24 GLU cc_start: 0.9465 (tp30) cc_final: 0.9085 (tm-30) REVERT: W 27 LYS cc_start: 0.9561 (tttt) cc_final: 0.9257 (ptmm) REVERT: MA 110 GLU cc_start: 0.9680 (tt0) cc_final: 0.9165 (mt-10) REVERT: MA 113 LYS cc_start: 0.9570 (mttt) cc_final: 0.9269 (mtmm) REVERT: MA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9457 (mmmm) REVERT: MA 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9266 (mt) REVERT: MA 120 GLU cc_start: 0.9358 (pt0) cc_final: 0.9005 (pt0) REVERT: X 27 LYS cc_start: 0.9463 (tttt) cc_final: 0.9224 (ptmm) REVERT: NA 113 LYS cc_start: 0.9614 (mttt) cc_final: 0.9387 (mtpp) REVERT: NA 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9476 (mmmm) REVERT: NA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9219 (mt) REVERT: NA 124 GLU cc_start: 0.9601 (mm-30) cc_final: 0.9306 (mm-30) REVERT: Y 10 GLU cc_start: 0.9564 (mm-30) cc_final: 0.9018 (mm-30) REVERT: Y 20 GLU cc_start: 0.9451 (tm-30) cc_final: 0.9162 (tm-30) REVERT: Y 24 GLU cc_start: 0.9574 (tp30) cc_final: 0.9055 (tm-30) REVERT: OA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9192 (mt) REVERT: Z 13 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9349 (mtmm) REVERT: Z 19 LEU cc_start: 0.9638 (mm) cc_final: 0.9413 (mm) REVERT: Z 24 GLU cc_start: 0.9634 (tp30) cc_final: 0.9313 (tm-30) REVERT: PA 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9204 (mt-10) REVERT: PA 113 LYS cc_start: 0.9701 (mttt) cc_final: 0.9340 (mtmm) REVERT: PA 117 LYS cc_start: 0.9654 (mmtp) cc_final: 0.9397 (mmmm) REVERT: PA 119 LEU cc_start: 0.9628 (mt) cc_final: 0.9378 (mt) REVERT: a 13 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9347 (mtmm) REVERT: a 24 GLU cc_start: 0.9411 (tp30) cc_final: 0.8938 (tm-30) REVERT: QA 110 GLU cc_start: 0.9724 (mt-10) cc_final: 0.9437 (mt-10) REVERT: QA 117 LYS cc_start: 0.9726 (mttm) cc_final: 0.9425 (mmmm) REVERT: QA 119 LEU cc_start: 0.9552 (mt) cc_final: 0.9221 (mt) REVERT: b 6 LYS cc_start: 0.9608 (mttt) cc_final: 0.9230 (mtmm) REVERT: b 10 GLU cc_start: 0.9569 (tp30) cc_final: 0.9109 (mm-30) REVERT: b 20 GLU cc_start: 0.9442 (tm-30) cc_final: 0.9114 (tm-30) REVERT: b 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.9134 (tm-30) REVERT: RA 117 LYS cc_start: 0.9719 (mmmm) cc_final: 0.9499 (mmmm) REVERT: RA 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9180 (mt) REVERT: RA 125 ILE cc_start: 0.9664 (mm) cc_final: 0.9218 (tp) REVERT: RA 127 LYS cc_start: 0.9178 (pttm) cc_final: 0.8936 (pttm) REVERT: c 19 LEU cc_start: 0.9607 (mm) cc_final: 0.9343 (mm) REVERT: c 20 GLU cc_start: 0.9471 (tm-30) cc_final: 0.9149 (tm-30) REVERT: c 24 GLU cc_start: 0.9553 (tp30) cc_final: 0.9316 (tm-30) REVERT: c 27 LYS cc_start: 0.9496 (tttt) cc_final: 0.9181 (ttpp) REVERT: SA 117 LYS cc_start: 0.9748 (mttm) cc_final: 0.9422 (mmmm) REVERT: SA 119 LEU cc_start: 0.9458 (mt) cc_final: 0.9238 (mt) REVERT: d 6 LYS cc_start: 0.9434 (mtmm) cc_final: 0.9190 (mtmm) REVERT: d 10 GLU cc_start: 0.9542 (mm-30) cc_final: 0.8931 (mm-30) REVERT: d 24 GLU cc_start: 0.9573 (tp30) cc_final: 0.9107 (tm-30) REVERT: TA 113 LYS cc_start: 0.9667 (mttt) cc_final: 0.9417 (mtpp) REVERT: TA 117 LYS cc_start: 0.9724 (mttm) cc_final: 0.9376 (mmmm) REVERT: TA 119 LEU cc_start: 0.9414 (mt) cc_final: 0.9031 (mt) REVERT: e 10 GLU cc_start: 0.9583 (tp30) cc_final: 0.9365 (mm-30) REVERT: e 19 LEU cc_start: 0.9590 (mm) cc_final: 0.9191 (mm) REVERT: UA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9449 (mmmm) REVERT: UA 119 LEU cc_start: 0.9354 (mt) cc_final: 0.9015 (mt) REVERT: f 6 LYS cc_start: 0.9568 (mttt) cc_final: 0.9092 (mtmt) REVERT: f 10 GLU cc_start: 0.9590 (tp30) cc_final: 0.9013 (mm-30) REVERT: f 24 GLU cc_start: 0.9677 (tp30) cc_final: 0.9383 (tm-30) REVERT: VA 110 GLU cc_start: 0.9728 (mt-10) cc_final: 0.9500 (mt-10) REVERT: VA 113 LYS cc_start: 0.9628 (mttt) cc_final: 0.9215 (mttp) REVERT: VA 117 LYS cc_start: 0.9712 (mmtp) cc_final: 0.9431 (mmmm) REVERT: VA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9344 (mt) REVERT: g 6 LYS cc_start: 0.9580 (mttt) cc_final: 0.9214 (mtpp) REVERT: g 10 GLU cc_start: 0.9498 (tp30) cc_final: 0.9005 (mm-30) REVERT: g 24 GLU cc_start: 0.9423 (tp30) cc_final: 0.9059 (tm-30) REVERT: WA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9414 (mmmm) REVERT: WA 119 LEU cc_start: 0.9439 (mt) cc_final: 0.9151 (mt) REVERT: WA 120 GLU cc_start: 0.9441 (pt0) cc_final: 0.9189 (pt0) REVERT: h 6 LYS cc_start: 0.9622 (mttt) cc_final: 0.9116 (mtmm) REVERT: h 10 GLU cc_start: 0.9612 (tp30) cc_final: 0.9063 (mm-30) REVERT: XA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9379 (mt-10) REVERT: XA 117 LYS cc_start: 0.9707 (mttm) cc_final: 0.9414 (mmmm) REVERT: i 6 LYS cc_start: 0.9586 (mtpp) cc_final: 0.9338 (mtmm) REVERT: i 24 GLU cc_start: 0.9464 (tp30) cc_final: 0.9012 (tm-30) REVERT: YA 119 LEU cc_start: 0.9592 (mt) cc_final: 0.9247 (mt) REVERT: j 6 LYS cc_start: 0.9673 (mtmt) cc_final: 0.9391 (mtmm) REVERT: j 19 LEU cc_start: 0.9558 (mm) cc_final: 0.9314 (mm) REVERT: j 20 GLU cc_start: 0.9396 (tm-30) cc_final: 0.9065 (tm-30) REVERT: j 24 GLU cc_start: 0.9569 (tp30) cc_final: 0.9307 (tp30) REVERT: ZA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9408 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9289 (mt) REVERT: ZA 120 GLU cc_start: 0.9532 (pt0) cc_final: 0.9229 (pt0) REVERT: k 10 GLU cc_start: 0.9573 (tp30) cc_final: 0.9108 (mm-30) REVERT: k 13 LYS cc_start: 0.9716 (mtpt) cc_final: 0.9345 (mtmm) REVERT: k 17 LYS cc_start: 0.9715 (tttt) cc_final: 0.9473 (tppp) REVERT: k 20 GLU cc_start: 0.9350 (tm-30) cc_final: 0.9046 (tm-30) REVERT: k 24 GLU cc_start: 0.9661 (tp30) cc_final: 0.9193 (tp30) REVERT: aA 110 GLU cc_start: 0.9674 (tt0) cc_final: 0.9192 (tp30) REVERT: aA 113 LYS cc_start: 0.9699 (mttt) cc_final: 0.9443 (mtpp) REVERT: aA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9478 (mmmm) REVERT: l 20 GLU cc_start: 0.9151 (tm-30) cc_final: 0.8847 (tm-30) REVERT: bA 110 GLU cc_start: 0.9469 (mt-10) cc_final: 0.9189 (mt-10) REVERT: bA 113 LYS cc_start: 0.9636 (mttt) cc_final: 0.9389 (mttp) REVERT: bA 117 LYS cc_start: 0.9712 (mmtp) cc_final: 0.9422 (mmmm) REVERT: m 6 LYS cc_start: 0.9492 (mttt) cc_final: 0.9021 (mtmm) REVERT: m 10 GLU cc_start: 0.9605 (tp30) cc_final: 0.9075 (mm-30) REVERT: m 13 LYS cc_start: 0.9641 (mtpt) cc_final: 0.9369 (mtpp) REVERT: m 20 GLU cc_start: 0.9416 (tm-30) cc_final: 0.9210 (tm-30) REVERT: cA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9470 (mmmm) REVERT: cA 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9209 (mt) REVERT: cA 120 GLU cc_start: 0.9382 (pt0) cc_final: 0.9082 (pt0) REVERT: n 24 GLU cc_start: 0.9572 (mm-30) cc_final: 0.9112 (tm-30) REVERT: dA 106 LYS cc_start: 0.9427 (ptpp) cc_final: 0.8992 (ptpp) REVERT: dA 110 GLU cc_start: 0.9704 (mt-10) cc_final: 0.9453 (mt-10) REVERT: dA 119 LEU cc_start: 0.9535 (mt) cc_final: 0.9290 (mt) REVERT: o 24 GLU cc_start: 0.9583 (tp30) cc_final: 0.9196 (tm-30) REVERT: o 27 LYS cc_start: 0.9354 (tttt) cc_final: 0.9020 (ptmm) REVERT: eA 117 LYS cc_start: 0.9668 (mmmm) cc_final: 0.9297 (mmmm) REVERT: eA 119 LEU cc_start: 0.9510 (mt) cc_final: 0.9202 (mt) REVERT: p 24 GLU cc_start: 0.9720 (tp30) cc_final: 0.9285 (tm-30) REVERT: p 27 LYS cc_start: 0.9634 (tttt) cc_final: 0.9392 (ptmm) REVERT: fA 106 LYS cc_start: 0.9521 (ptpt) cc_final: 0.9199 (ptpp) REVERT: fA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9208 (mt-10) REVERT: fA 113 LYS cc_start: 0.9573 (mttt) cc_final: 0.9296 (mtmm) REVERT: fA 119 LEU cc_start: 0.9577 (mt) cc_final: 0.9357 (mt) REVERT: q 10 GLU cc_start: 0.9600 (mm-30) cc_final: 0.9034 (mm-30) REVERT: q 20 GLU cc_start: 0.9430 (tm-30) cc_final: 0.9151 (tm-30) REVERT: q 24 GLU cc_start: 0.9544 (tp30) cc_final: 0.9034 (tm-30) REVERT: q 27 LYS cc_start: 0.9503 (tttt) cc_final: 0.9230 (ptmm) REVERT: gA 119 LEU cc_start: 0.9371 (mt) cc_final: 0.9124 (mt) REVERT: r 20 GLU cc_start: 0.9336 (tm-30) cc_final: 0.9109 (tm-30) REVERT: hA 113 LYS cc_start: 0.9632 (mttt) cc_final: 0.9291 (mtmm) REVERT: hA 117 LYS cc_start: 0.9660 (mmtp) cc_final: 0.9398 (mmmm) REVERT: s 6 LYS cc_start: 0.9598 (mttt) cc_final: 0.9358 (mtmm) REVERT: s 24 GLU cc_start: 0.9490 (tp30) cc_final: 0.9289 (tm-30) REVERT: iA 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9528 (mmmm) REVERT: iA 119 LEU cc_start: 0.9415 (mt) cc_final: 0.9080 (mt) REVERT: t 10 GLU cc_start: 0.9586 (tp30) cc_final: 0.9006 (mm-30) REVERT: t 13 LYS cc_start: 0.9700 (mtpt) cc_final: 0.9467 (mtmm) REVERT: t 20 GLU cc_start: 0.9349 (tm-30) cc_final: 0.9052 (tm-30) REVERT: t 24 GLU cc_start: 0.9526 (tp30) cc_final: 0.8909 (tm-30) REVERT: t 25 ILE cc_start: 0.9504 (mt) cc_final: 0.9288 (mt) REVERT: jA 106 LYS cc_start: 0.9607 (ptpp) cc_final: 0.9294 (ptpp) REVERT: jA 110 GLU cc_start: 0.9754 (tt0) cc_final: 0.9286 (mt-10) REVERT: jA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9517 (mmmm) REVERT: jA 119 LEU cc_start: 0.9451 (mt) cc_final: 0.9155 (mt) REVERT: u 15 TYR cc_start: 0.9647 (t80) cc_final: 0.9385 (t80) REVERT: u 19 LEU cc_start: 0.9613 (mm) cc_final: 0.9361 (mm) REVERT: v 6 LYS cc_start: 0.9639 (mttt) cc_final: 0.9225 (mtmm) REVERT: v 10 GLU cc_start: 0.9621 (tp30) cc_final: 0.9076 (mm-30) REVERT: lA 106 LYS cc_start: 0.9556 (ptpp) cc_final: 0.9323 (ptpp) REVERT: lA 113 LYS cc_start: 0.9688 (mttt) cc_final: 0.9418 (mtpp) REVERT: lA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9468 (mmmm) REVERT: lA 119 LEU cc_start: 0.9536 (mt) cc_final: 0.9224 (mt) REVERT: w 10 GLU cc_start: 0.9642 (tp30) cc_final: 0.9441 (mm-30) REVERT: w 13 LYS cc_start: 0.9732 (mtpp) cc_final: 0.9492 (mtpp) REVERT: w 27 LYS cc_start: 0.9517 (tttt) cc_final: 0.9285 (ttpp) REVERT: mA 117 LYS cc_start: 0.9727 (mttm) cc_final: 0.9401 (mmmm) REVERT: x 19 LEU cc_start: 0.9733 (mm) cc_final: 0.9459 (mm) REVERT: nA 106 LYS cc_start: 0.9642 (ptpt) cc_final: 0.9271 (ptpp) REVERT: nA 110 GLU cc_start: 0.9653 (tt0) cc_final: 0.9137 (mt-10) REVERT: nA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9321 (mttp) REVERT: nA 117 LYS cc_start: 0.9744 (mmtp) cc_final: 0.9498 (mmmm) REVERT: nA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9342 (mt) REVERT: y 10 GLU cc_start: 0.9639 (tp30) cc_final: 0.9377 (mm-30) REVERT: y 24 GLU cc_start: 0.9566 (tp30) cc_final: 0.9250 (tm-30) REVERT: oA 113 LYS cc_start: 0.9752 (mttt) cc_final: 0.9456 (mtpp) REVERT: oA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9535 (mmmm) REVERT: oA 124 GLU cc_start: 0.9658 (mm-30) cc_final: 0.9453 (mm-30) REVERT: z 13 LYS cc_start: 0.9706 (mtpt) cc_final: 0.9420 (mtmm) REVERT: z 19 LEU cc_start: 0.9729 (mm) cc_final: 0.9379 (mm) REVERT: z 24 GLU cc_start: 0.9688 (tp30) cc_final: 0.9222 (tm-30) REVERT: pA 110 GLU cc_start: 0.9683 (tt0) cc_final: 0.9395 (mt-10) REVERT: pA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9444 (mmmm) REVERT: pA 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9170 (mt) outliers start: 1 outliers final: 0 residues processed: 1445 average time/residue: 0.4269 time to fit residues: 923.7461 Evaluate side-chains 1187 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1187 time to evaluate : 2.497 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 183 optimal weight: 1.9990 chunk 172 optimal weight: 0.6980 chunk 203 optimal weight: 8.9990 chunk 105 optimal weight: 5.9990 chunk 59 optimal weight: 2.9990 chunk 26 optimal weight: 0.7980 chunk 180 optimal weight: 7.9990 chunk 50 optimal weight: 8.9990 chunk 6 optimal weight: 6.9990 chunk 170 optimal weight: 0.0980 chunk 36 optimal weight: 2.9990 overall best weight: 1.3184 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 101 GLN FA 122 HIS aA 101 GLN eA 101 GLN hA 101 GLN pA 101 GLN Total number of N/Q/H flips: 6 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3013 r_free = 0.3013 target = 0.046043 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2641 r_free = 0.2641 target = 0.031260 restraints weight = 100092.483| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 28)----------------| | r_work = 0.2694 r_free = 0.2694 target = 0.032868 restraints weight = 54217.372| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 23)----------------| | r_work = 0.2728 r_free = 0.2728 target = 0.033972 restraints weight = 36278.782| |-----------------------------------------------------------------------------| r_work (final): 0.2710 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8658 moved from start: 0.4465 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 23504 Z= 0.116 Angle : 0.509 5.537 31512 Z= 0.278 Chirality : 0.037 0.136 3848 Planarity : 0.002 0.011 3952 Dihedral : 3.772 15.453 3120 Min Nonbonded Distance : 2.435 Molprobity Statistics. All-atom Clashscore : 7.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.04 % Favored : 99.96 % Rotamer: Outliers : 0.82 % Allowed : 1.19 % Favored : 97.99 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 5.30 (0.13), residues: 2808 helix: 3.42 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HISRA 122 TYR 0.026 0.002 TYR c 15 Details of bonding type rmsd hydrogen bonds : bond 0.03059 ( 2496) hydrogen bonds : angle 3.90625 ( 7488) covalent geometry : bond 0.00265 (23504) covalent geometry : angle 0.50861 (31512) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1506 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 18 poor density : 1488 time to evaluate : 2.538 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.9520 (tp30) cc_final: 0.9259 (tm-30) REVERT: 0 113 LYS cc_start: 0.9694 (mttt) cc_final: 0.9443 (mtpp) REVERT: 0 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9443 (mmmm) REVERT: 0 119 LEU cc_start: 0.9377 (mt) cc_final: 0.9030 (mt) REVERT: B 10 GLU cc_start: 0.9582 (tp30) cc_final: 0.9044 (mm-30) REVERT: B 20 GLU cc_start: 0.9404 (tm-30) cc_final: 0.9121 (tm-30) REVERT: B 24 GLU cc_start: 0.9421 (tp30) cc_final: 0.8885 (tm-30) REVERT: B 25 ILE cc_start: 0.9405 (mt) cc_final: 0.9079 (mt) REVERT: B 27 LYS cc_start: 0.9413 (ttpp) cc_final: 0.9170 (ttmm) REVERT: 1 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9355 (mmmm) REVERT: 1 119 LEU cc_start: 0.9463 (mt) cc_final: 0.9127 (mt) REVERT: C 13 LYS cc_start: 0.9652 (mtpt) cc_final: 0.9355 (mtmm) REVERT: C 24 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8956 (tm-30) REVERT: 2 110 GLU cc_start: 0.9629 (tt0) cc_final: 0.9251 (mt-10) REVERT: 2 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9372 (mtmm) REVERT: 2 117 LYS cc_start: 0.9672 (mmtp) cc_final: 0.9403 (mmmm) REVERT: 2 119 LEU cc_start: 0.9503 (mt) cc_final: 0.9234 (mt) REVERT: D 10 GLU cc_start: 0.9527 (tp30) cc_final: 0.9001 (mm-30) REVERT: D 24 GLU cc_start: 0.9462 (tp30) cc_final: 0.9097 (tm-30) REVERT: D 27 LYS cc_start: 0.9515 (tttt) cc_final: 0.9180 (ptmm) REVERT: 3 106 LYS cc_start: 0.9627 (ptpt) cc_final: 0.9378 (ptpp) REVERT: 3 113 LYS cc_start: 0.9662 (mttt) cc_final: 0.9439 (mtpp) REVERT: 3 117 LYS cc_start: 0.9688 (mmtp) cc_final: 0.9416 (mmmm) REVERT: 3 119 LEU cc_start: 0.9541 (mt) cc_final: 0.9304 (mt) REVERT: E 10 GLU cc_start: 0.9622 (tp30) cc_final: 0.9111 (mm-30) REVERT: E 15 TYR cc_start: 0.9606 (t80) cc_final: 0.9363 (t80) REVERT: E 24 GLU cc_start: 0.9544 (tp30) cc_final: 0.9152 (tm-30) REVERT: E 27 LYS cc_start: 0.9436 (tttt) cc_final: 0.9222 (ptmm) REVERT: 4 106 LYS cc_start: 0.9559 (ptpt) cc_final: 0.9299 (ptpp) REVERT: 4 110 GLU cc_start: 0.9639 (tt0) cc_final: 0.9229 (mt-10) REVERT: 4 113 LYS cc_start: 0.9662 (mttt) cc_final: 0.9307 (mtmm) REVERT: 4 117 LYS cc_start: 0.9706 (mmtp) cc_final: 0.9467 (mmmm) REVERT: 4 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9313 (mt) REVERT: F 6 LYS cc_start: 0.9593 (mtmt) cc_final: 0.8961 (mtmm) REVERT: F 10 GLU cc_start: 0.9550 (tp30) cc_final: 0.9027 (mm-30) REVERT: F 19 LEU cc_start: 0.9534 (mm) cc_final: 0.9111 (mm) REVERT: F 24 GLU cc_start: 0.9416 (tm-30) cc_final: 0.9045 (tm-30) REVERT: F 27 LYS cc_start: 0.9473 (tttt) cc_final: 0.9233 (ttpp) REVERT: 5 106 LYS cc_start: 0.9443 (ptpp) cc_final: 0.9164 (ptpp) REVERT: 5 110 GLU cc_start: 0.9686 (tt0) cc_final: 0.9173 (mt-10) REVERT: 5 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9409 (mtmm) REVERT: 5 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9507 (mmmm) REVERT: 5 119 LEU cc_start: 0.9425 (mt) cc_final: 0.9100 (mt) REVERT: G 6 LYS cc_start: 0.9580 (mttm) cc_final: 0.9024 (mttt) REVERT: G 10 GLU cc_start: 0.9486 (mm-30) cc_final: 0.8647 (mm-30) REVERT: G 13 LYS cc_start: 0.9679 (mtpp) cc_final: 0.9308 (mtmm) REVERT: G 20 GLU cc_start: 0.9372 (tm-30) cc_final: 0.9137 (tm-30) REVERT: G 24 GLU cc_start: 0.9422 (tp30) cc_final: 0.8925 (tm-30) REVERT: 6 117 LYS cc_start: 0.9669 (mmtp) cc_final: 0.9327 (mmmm) REVERT: 6 119 LEU cc_start: 0.9445 (mt) cc_final: 0.9188 (mt) REVERT: H 13 LYS cc_start: 0.9604 (mtpt) cc_final: 0.9323 (mtmm) REVERT: H 20 GLU cc_start: 0.9288 (tm-30) cc_final: 0.8987 (tm-30) REVERT: 7 117 LYS cc_start: 0.9736 (mmtp) cc_final: 0.9423 (mmmm) REVERT: 7 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9255 (mt) REVERT: 7 120 GLU cc_start: 0.9472 (pt0) cc_final: 0.9253 (pt0) REVERT: I 10 GLU cc_start: 0.9488 (tp30) cc_final: 0.9041 (mm-30) REVERT: I 20 GLU cc_start: 0.9379 (tm-30) cc_final: 0.9022 (tm-30) REVERT: I 24 GLU cc_start: 0.9492 (tp30) cc_final: 0.8898 (tm-30) REVERT: 8 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9363 (mmmm) REVERT: 8 119 LEU cc_start: 0.9451 (mt) cc_final: 0.9144 (mt) REVERT: 8 120 GLU cc_start: 0.9385 (OUTLIER) cc_final: 0.9112 (pm20) REVERT: J 6 LYS cc_start: 0.9680 (mtpp) cc_final: 0.9378 (mtmm) REVERT: J 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.8959 (tm-30) REVERT: J 24 GLU cc_start: 0.9450 (tp30) cc_final: 0.8961 (tm-30) REVERT: 9 117 LYS cc_start: 0.9706 (mttm) cc_final: 0.9251 (mmmm) REVERT: 9 125 ILE cc_start: 0.9461 (mm) cc_final: 0.9243 (pt) REVERT: K 13 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9304 (mtmm) REVERT: K 19 LEU cc_start: 0.9550 (mm) cc_final: 0.9289 (mm) REVERT: AA 106 LYS cc_start: 0.9566 (ptpt) cc_final: 0.9319 (ptpp) REVERT: AA 110 GLU cc_start: 0.9645 (tt0) cc_final: 0.9258 (mt-10) REVERT: AA 117 LYS cc_start: 0.9822 (mttm) cc_final: 0.9573 (mmmm) REVERT: AA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9224 (mt) REVERT: AA 120 GLU cc_start: 0.9519 (pt0) cc_final: 0.9274 (pt0) REVERT: L 10 GLU cc_start: 0.9595 (tp30) cc_final: 0.9085 (mm-30) REVERT: L 24 GLU cc_start: 0.9492 (tp30) cc_final: 0.9007 (tm-30) REVERT: L 27 LYS cc_start: 0.9584 (tttt) cc_final: 0.9194 (ptmm) REVERT: BA 113 LYS cc_start: 0.9707 (mttt) cc_final: 0.9492 (mtpp) REVERT: BA 117 LYS cc_start: 0.9803 (mttm) cc_final: 0.9448 (mmmm) REVERT: BA 119 LEU cc_start: 0.9456 (mt) cc_final: 0.9243 (mt) REVERT: BA 125 ILE cc_start: 0.9374 (mm) cc_final: 0.9149 (pt) REVERT: M 13 LYS cc_start: 0.9659 (mtpp) cc_final: 0.9358 (mtmm) REVERT: M 24 GLU cc_start: 0.9559 (tp30) cc_final: 0.9067 (tm-30) REVERT: M 25 ILE cc_start: 0.9291 (mt) cc_final: 0.9060 (mt) REVERT: M 29 GLN cc_start: 0.8120 (mt0) cc_final: 0.7898 (tp-100) REVERT: CA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9310 (mtmm) REVERT: CA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9493 (mmmm) REVERT: CA 119 LEU cc_start: 0.9446 (mt) cc_final: 0.9238 (mt) REVERT: N 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.8981 (mm-30) REVERT: N 15 TYR cc_start: 0.9560 (t80) cc_final: 0.9160 (t80) REVERT: N 24 GLU cc_start: 0.9535 (tp30) cc_final: 0.9158 (tm-30) REVERT: DA 113 LYS cc_start: 0.9558 (mtpp) cc_final: 0.9023 (mtmm) REVERT: DA 117 LYS cc_start: 0.9680 (mttm) cc_final: 0.9392 (mmmm) REVERT: O 6 LYS cc_start: 0.9590 (mttm) cc_final: 0.9343 (mtmm) REVERT: O 13 LYS cc_start: 0.9555 (mtpt) cc_final: 0.9189 (mtmm) REVERT: O 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.8984 (tm-30) REVERT: O 26 LEU cc_start: 0.9530 (mm) cc_final: 0.9202 (mm) REVERT: EA 113 LYS cc_start: 0.9691 (mttt) cc_final: 0.9423 (mtmm) REVERT: EA 117 LYS cc_start: 0.9661 (mmtp) cc_final: 0.9402 (mmmm) REVERT: EA 119 LEU cc_start: 0.9494 (mt) cc_final: 0.9227 (mt) REVERT: P 6 LYS cc_start: 0.9713 (mttm) cc_final: 0.9058 (mtmm) REVERT: P 10 GLU cc_start: 0.9542 (tp30) cc_final: 0.8945 (mm-30) REVERT: P 19 LEU cc_start: 0.9691 (mm) cc_final: 0.9472 (mm) REVERT: FA 110 GLU cc_start: 0.9692 (tt0) cc_final: 0.9430 (tt0) REVERT: FA 113 LYS cc_start: 0.9679 (mttt) cc_final: 0.9395 (mtmm) REVERT: FA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9429 (mmmm) REVERT: FA 120 GLU cc_start: 0.9381 (OUTLIER) cc_final: 0.9080 (pm20) REVERT: FA 124 GLU cc_start: 0.9085 (pp20) cc_final: 0.8652 (pp20) REVERT: Q 10 GLU cc_start: 0.9382 (tp30) cc_final: 0.8985 (mm-30) REVERT: Q 20 GLU cc_start: 0.9410 (tm-30) cc_final: 0.9180 (tm-30) REVERT: Q 24 GLU cc_start: 0.9444 (tp30) cc_final: 0.8945 (tm-30) REVERT: Q 27 LYS cc_start: 0.9403 (ttpp) cc_final: 0.9200 (ttpt) REVERT: GA 106 LYS cc_start: 0.9439 (ptpp) cc_final: 0.9119 (ptpp) REVERT: GA 113 LYS cc_start: 0.9583 (mttt) cc_final: 0.9366 (mtpp) REVERT: GA 117 LYS cc_start: 0.9747 (mttm) cc_final: 0.9398 (mmmm) REVERT: GA 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9166 (mt) REVERT: GA 120 GLU cc_start: 0.9393 (pt0) cc_final: 0.9152 (pt0) REVERT: HA 106 LYS cc_start: 0.9507 (ptpp) cc_final: 0.9121 (ptpp) REVERT: HA 117 LYS cc_start: 0.9795 (mttm) cc_final: 0.9427 (mmmm) REVERT: HA 119 LEU cc_start: 0.9379 (mt) cc_final: 0.9102 (mt) REVERT: HA 125 ILE cc_start: 0.9404 (mm) cc_final: 0.9131 (pt) REVERT: S 10 GLU cc_start: 0.9606 (tp30) cc_final: 0.8987 (mm-30) REVERT: S 13 LYS cc_start: 0.9657 (mtpt) cc_final: 0.9388 (mtmm) REVERT: S 19 LEU cc_start: 0.9580 (mm) cc_final: 0.9343 (mm) REVERT: S 20 GLU cc_start: 0.9296 (tm-30) cc_final: 0.9033 (tm-30) REVERT: IA 101 GLN cc_start: 0.8750 (mp-120) cc_final: 0.8442 (tm-30) REVERT: IA 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9396 (mmmm) REVERT: IA 119 LEU cc_start: 0.9497 (mt) cc_final: 0.9247 (mt) REVERT: IA 120 GLU cc_start: 0.9312 (OUTLIER) cc_final: 0.9056 (pm20) REVERT: T 6 LYS cc_start: 0.9661 (mtmt) cc_final: 0.9087 (mtmm) REVERT: T 10 GLU cc_start: 0.9593 (tp30) cc_final: 0.9108 (mm-30) REVERT: T 20 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9140 (tm-30) REVERT: T 26 LEU cc_start: 0.9438 (mm) cc_final: 0.9152 (mm) REVERT: JA 113 LYS cc_start: 0.9651 (mttt) cc_final: 0.9434 (mtpp) REVERT: JA 117 LYS cc_start: 0.9706 (mmtp) cc_final: 0.9318 (mmmm) REVERT: U 13 LYS cc_start: 0.9613 (mtpp) cc_final: 0.9297 (mtmm) REVERT: U 19 LEU cc_start: 0.9612 (mm) cc_final: 0.9271 (mm) REVERT: KA 113 LYS cc_start: 0.9685 (mttt) cc_final: 0.9369 (mtmm) REVERT: KA 117 LYS cc_start: 0.9720 (mmtp) cc_final: 0.9438 (mmmm) REVERT: V 6 LYS cc_start: 0.9637 (mttt) cc_final: 0.9181 (mtmm) REVERT: V 10 GLU cc_start: 0.9543 (tp30) cc_final: 0.8787 (mm-30) REVERT: V 13 LYS cc_start: 0.9595 (mtpp) cc_final: 0.9252 (mtmm) REVERT: V 15 TYR cc_start: 0.9513 (t80) cc_final: 0.9220 (t80) REVERT: V 24 GLU cc_start: 0.9456 (tp30) cc_final: 0.8937 (tm-30) REVERT: V 27 LYS cc_start: 0.9541 (tttt) cc_final: 0.9219 (ptmm) REVERT: LA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9345 (mp0) REVERT: LA 113 LYS cc_start: 0.9606 (mttt) cc_final: 0.9386 (mtmm) REVERT: LA 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9320 (mmmm) REVERT: LA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9227 (mt) REVERT: W 6 LYS cc_start: 0.9661 (mttm) cc_final: 0.9080 (mtmm) REVERT: W 10 GLU cc_start: 0.9583 (tp30) cc_final: 0.9004 (mm-30) REVERT: W 15 TYR cc_start: 0.9561 (t80) cc_final: 0.9217 (t80) REVERT: W 24 GLU cc_start: 0.9405 (tp30) cc_final: 0.8999 (tm-30) REVERT: W 27 LYS cc_start: 0.9533 (tttt) cc_final: 0.9249 (ptmm) REVERT: MA 110 GLU cc_start: 0.9675 (tt0) cc_final: 0.9144 (mt-10) REVERT: MA 113 LYS cc_start: 0.9573 (mttt) cc_final: 0.9278 (mtmm) REVERT: MA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9456 (mmmm) REVERT: MA 119 LEU cc_start: 0.9471 (mt) cc_final: 0.9215 (mt) REVERT: MA 120 GLU cc_start: 0.9348 (pt0) cc_final: 0.8897 (pt0) REVERT: X 24 GLU cc_start: 0.9659 (tp30) cc_final: 0.9332 (tm-30) REVERT: X 27 LYS cc_start: 0.9463 (tttt) cc_final: 0.9095 (ptmm) REVERT: NA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9314 (mmmm) REVERT: NA 119 LEU cc_start: 0.9490 (mt) cc_final: 0.9159 (mt) REVERT: Y 20 GLU cc_start: 0.9353 (tm-30) cc_final: 0.9088 (tm-30) REVERT: Y 24 GLU cc_start: 0.9441 (tp30) cc_final: 0.9057 (tm-30) REVERT: OA 119 LEU cc_start: 0.9390 (mt) cc_final: 0.9104 (mt) REVERT: Z 10 GLU cc_start: 0.9523 (tp30) cc_final: 0.8984 (mm-30) REVERT: Z 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9421 (mtmm) REVERT: Z 19 LEU cc_start: 0.9665 (mm) cc_final: 0.9383 (mm) REVERT: Z 24 GLU cc_start: 0.9560 (tp30) cc_final: 0.9073 (tm-30) REVERT: PA 110 GLU cc_start: 0.9601 (tt0) cc_final: 0.9188 (mt-10) REVERT: PA 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9348 (mtmm) REVERT: PA 117 LYS cc_start: 0.9687 (mmtp) cc_final: 0.9405 (mmmm) REVERT: PA 119 LEU cc_start: 0.9583 (mt) cc_final: 0.9258 (mt) REVERT: a 13 LYS cc_start: 0.9652 (mtpt) cc_final: 0.9407 (mtmm) REVERT: a 24 GLU cc_start: 0.9339 (tp30) cc_final: 0.8945 (tm-30) REVERT: QA 110 GLU cc_start: 0.9699 (mt-10) cc_final: 0.9374 (mt-10) REVERT: QA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9365 (mmmm) REVERT: QA 119 LEU cc_start: 0.9538 (mt) cc_final: 0.9264 (mt) REVERT: b 10 GLU cc_start: 0.9531 (tp30) cc_final: 0.9316 (mm-30) REVERT: b 20 GLU cc_start: 0.9361 (tm-30) cc_final: 0.9059 (tm-30) REVERT: b 24 GLU cc_start: 0.9444 (tp30) cc_final: 0.9041 (tm-30) REVERT: RA 117 LYS cc_start: 0.9752 (mmmm) cc_final: 0.9486 (mmmm) REVERT: RA 119 LEU cc_start: 0.9405 (mt) cc_final: 0.9122 (mt) REVERT: RA 120 GLU cc_start: 0.9275 (pt0) cc_final: 0.9044 (pt0) REVERT: c 13 LYS cc_start: 0.9614 (mtpp) cc_final: 0.9218 (mtmm) REVERT: c 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9253 (tm-30) REVERT: c 27 LYS cc_start: 0.9465 (tttt) cc_final: 0.9159 (ttpp) REVERT: SA 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9470 (mmmm) REVERT: SA 119 LEU cc_start: 0.9369 (mt) cc_final: 0.9135 (mt) REVERT: d 6 LYS cc_start: 0.9393 (mtmm) cc_final: 0.9002 (mtmm) REVERT: d 10 GLU cc_start: 0.9494 (mm-30) cc_final: 0.8907 (mm-30) REVERT: d 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9042 (tm-30) REVERT: TA 106 LYS cc_start: 0.9454 (ptpp) cc_final: 0.9251 (ptpp) REVERT: TA 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9479 (mtpp) REVERT: TA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9286 (mmmm) REVERT: TA 119 LEU cc_start: 0.9368 (mt) cc_final: 0.9041 (mt) REVERT: TA 124 GLU cc_start: 0.9618 (mm-30) cc_final: 0.9392 (mm-30) REVERT: e 10 GLU cc_start: 0.9532 (tp30) cc_final: 0.9285 (mm-30) REVERT: e 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9180 (mm) REVERT: e 24 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8789 (tm-30) REVERT: UA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9437 (mmmm) REVERT: UA 119 LEU cc_start: 0.9342 (mt) cc_final: 0.9010 (mt) REVERT: UA 120 GLU cc_start: 0.9335 (OUTLIER) cc_final: 0.9051 (pm20) REVERT: UA 124 GLU cc_start: 0.9100 (pp20) cc_final: 0.8888 (pp20) REVERT: f 6 LYS cc_start: 0.9549 (mttt) cc_final: 0.9085 (mtmm) REVERT: f 10 GLU cc_start: 0.9549 (tp30) cc_final: 0.9021 (mm-30) REVERT: f 24 GLU cc_start: 0.9593 (tp30) cc_final: 0.9238 (tm-30) REVERT: VA 113 LYS cc_start: 0.9636 (mttt) cc_final: 0.9272 (mtmm) REVERT: VA 117 LYS cc_start: 0.9772 (mmtp) cc_final: 0.9377 (mmmm) REVERT: g 6 LYS cc_start: 0.9559 (mttt) cc_final: 0.9216 (mtpp) REVERT: g 10 GLU cc_start: 0.9460 (tp30) cc_final: 0.8925 (mm-30) REVERT: g 24 GLU cc_start: 0.9348 (tp30) cc_final: 0.9014 (tm-30) REVERT: g 29 GLN cc_start: 0.8486 (mt0) cc_final: 0.8190 (tp-100) REVERT: WA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9389 (mmmm) REVERT: WA 119 LEU cc_start: 0.9393 (mt) cc_final: 0.9119 (mt) REVERT: WA 120 GLU cc_start: 0.9418 (pt0) cc_final: 0.9133 (pt0) REVERT: h 6 LYS cc_start: 0.9628 (mttt) cc_final: 0.9127 (mtmm) REVERT: h 10 GLU cc_start: 0.9599 (mm-30) cc_final: 0.9034 (mm-30) REVERT: h 19 LEU cc_start: 0.9637 (mm) cc_final: 0.9359 (mm) REVERT: XA 110 GLU cc_start: 0.9654 (tt0) cc_final: 0.9392 (mt-10) REVERT: i 6 LYS cc_start: 0.9607 (mtpp) cc_final: 0.8985 (mtmm) REVERT: i 10 GLU cc_start: 0.9490 (tp30) cc_final: 0.9099 (mm-30) REVERT: i 24 GLU cc_start: 0.9421 (tp30) cc_final: 0.8983 (tm-30) REVERT: YA 119 LEU cc_start: 0.9580 (mt) cc_final: 0.9284 (mt) REVERT: j 6 LYS cc_start: 0.9704 (mtmt) cc_final: 0.9424 (mtmm) REVERT: j 20 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9031 (tm-30) REVERT: j 24 GLU cc_start: 0.9511 (tp30) cc_final: 0.9137 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9784 (mttm) cc_final: 0.9424 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9516 (mt) cc_final: 0.9213 (mt) REVERT: ZA 120 GLU cc_start: 0.9488 (pt0) cc_final: 0.9217 (pt0) REVERT: k 6 LYS cc_start: 0.9557 (mtmt) cc_final: 0.9148 (mtmm) REVERT: k 10 GLU cc_start: 0.9542 (tp30) cc_final: 0.9078 (mm-30) REVERT: k 13 LYS cc_start: 0.9709 (mtpt) cc_final: 0.9334 (mtmm) REVERT: k 24 GLU cc_start: 0.9620 (tp30) cc_final: 0.9245 (tp30) REVERT: aA 110 GLU cc_start: 0.9625 (tt0) cc_final: 0.9116 (tp30) REVERT: aA 113 LYS cc_start: 0.9691 (mttt) cc_final: 0.9464 (mtpp) REVERT: aA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9482 (mmmm) REVERT: l 13 LYS cc_start: 0.9627 (mtpp) cc_final: 0.8992 (mtmm) REVERT: l 20 GLU cc_start: 0.9045 (tm-30) cc_final: 0.8744 (tm-30) REVERT: bA 110 GLU cc_start: 0.9429 (mt-10) cc_final: 0.9198 (mt-10) REVERT: bA 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9385 (mmmm) REVERT: bA 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9260 (mt) REVERT: m 6 LYS cc_start: 0.9497 (mttt) cc_final: 0.8945 (mtmm) REVERT: m 10 GLU cc_start: 0.9576 (tp30) cc_final: 0.9049 (mm-30) REVERT: m 13 LYS cc_start: 0.9674 (mtpt) cc_final: 0.9444 (mtpp) REVERT: cA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9456 (mmmm) REVERT: cA 120 GLU cc_start: 0.9366 (pt0) cc_final: 0.9076 (pt0) REVERT: n 10 GLU cc_start: 0.9487 (tp30) cc_final: 0.8993 (mm-30) REVERT: n 15 TYR cc_start: 0.9573 (t80) cc_final: 0.9354 (t80) REVERT: dA 106 LYS cc_start: 0.9394 (ptpp) cc_final: 0.8902 (ptpp) REVERT: dA 110 GLU cc_start: 0.9681 (mt-10) cc_final: 0.9412 (mt-10) REVERT: o 24 GLU cc_start: 0.9535 (tp30) cc_final: 0.9129 (tm-30) REVERT: o 27 LYS cc_start: 0.9348 (tttt) cc_final: 0.9121 (ptmm) REVERT: eA 119 LEU cc_start: 0.9510 (mt) cc_final: 0.9210 (mt) REVERT: p 10 GLU cc_start: 0.9588 (tp30) cc_final: 0.9052 (mm-30) REVERT: p 24 GLU cc_start: 0.9673 (tp30) cc_final: 0.9243 (tm-30) REVERT: p 27 LYS cc_start: 0.9605 (tttt) cc_final: 0.9371 (ptmm) REVERT: fA 106 LYS cc_start: 0.9514 (ptpt) cc_final: 0.9197 (ptpp) REVERT: fA 110 GLU cc_start: 0.9625 (tt0) cc_final: 0.9159 (mt-10) REVERT: fA 113 LYS cc_start: 0.9570 (mttt) cc_final: 0.9282 (mtmm) REVERT: fA 117 LYS cc_start: 0.9671 (mmtp) cc_final: 0.9430 (mmmm) REVERT: q 10 GLU cc_start: 0.9594 (mm-30) cc_final: 0.9020 (mm-30) REVERT: q 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9106 (tm-30) REVERT: q 24 GLU cc_start: 0.9458 (tp30) cc_final: 0.8990 (tm-30) REVERT: q 27 LYS cc_start: 0.9468 (tttt) cc_final: 0.9242 (ptmm) REVERT: gA 117 LYS cc_start: 0.9707 (mmmm) cc_final: 0.9332 (mmmm) REVERT: gA 119 LEU cc_start: 0.9328 (mt) cc_final: 0.9069 (mt) REVERT: r 20 GLU cc_start: 0.9283 (tm-30) cc_final: 0.9048 (tm-30) REVERT: hA 110 GLU cc_start: 0.9383 (mt-10) cc_final: 0.9150 (mt-10) REVERT: hA 113 LYS cc_start: 0.9610 (mttt) cc_final: 0.9237 (mtmm) REVERT: hA 117 LYS cc_start: 0.9657 (mmtp) cc_final: 0.9390 (mmmm) REVERT: hA 119 LEU cc_start: 0.9528 (mt) cc_final: 0.9264 (mt) REVERT: s 6 LYS cc_start: 0.9586 (mttt) cc_final: 0.9332 (mtmm) REVERT: s 19 LEU cc_start: 0.9615 (mm) cc_final: 0.9399 (mm) REVERT: s 20 GLU cc_start: 0.9232 (tm-30) cc_final: 0.9027 (tm-30) REVERT: iA 117 LYS cc_start: 0.9798 (mttm) cc_final: 0.9480 (mmmm) REVERT: iA 119 LEU cc_start: 0.9276 (mt) cc_final: 0.8967 (mt) REVERT: t 10 GLU cc_start: 0.9558 (tp30) cc_final: 0.8960 (mm-30) REVERT: t 13 LYS cc_start: 0.9705 (mtpt) cc_final: 0.9462 (mtmm) REVERT: t 20 GLU cc_start: 0.9281 (tm-30) cc_final: 0.8962 (tm-30) REVERT: t 24 GLU cc_start: 0.9435 (tp30) cc_final: 0.8893 (tm-30) REVERT: t 25 ILE cc_start: 0.9467 (mt) cc_final: 0.9257 (mt) REVERT: jA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9468 (mmmm) REVERT: jA 119 LEU cc_start: 0.9455 (mt) cc_final: 0.9149 (mt) REVERT: jA 120 GLU cc_start: 0.9359 (OUTLIER) cc_final: 0.9060 (pm20) REVERT: u 19 LEU cc_start: 0.9608 (mm) cc_final: 0.9344 (mm) REVERT: kA 113 LYS cc_start: 0.9626 (mtpp) cc_final: 0.9372 (mtpp) REVERT: kA 119 LEU cc_start: 0.9602 (mt) cc_final: 0.9318 (mt) REVERT: v 10 GLU cc_start: 0.9593 (tp30) cc_final: 0.9047 (mm-30) REVERT: v 24 GLU cc_start: 0.9485 (tp30) cc_final: 0.9103 (tm-30) REVERT: lA 106 LYS cc_start: 0.9535 (ptpp) cc_final: 0.9309 (ptpp) REVERT: lA 113 LYS cc_start: 0.9694 (mttt) cc_final: 0.9418 (mtpp) REVERT: lA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9428 (mmmm) REVERT: lA 119 LEU cc_start: 0.9576 (mt) cc_final: 0.9299 (mt) REVERT: w 13 LYS cc_start: 0.9722 (mtpp) cc_final: 0.9481 (mtpp) REVERT: mA 106 LYS cc_start: 0.9532 (ptpp) cc_final: 0.9175 (ptpp) REVERT: mA 117 LYS cc_start: 0.9737 (mttm) cc_final: 0.9402 (mmmm) REVERT: x 13 LYS cc_start: 0.9689 (mtpp) cc_final: 0.9256 (mtmm) REVERT: x 24 GLU cc_start: 0.9588 (tp30) cc_final: 0.9106 (tm-30) REVERT: nA 106 LYS cc_start: 0.9636 (ptpt) cc_final: 0.9249 (ptpp) REVERT: nA 110 GLU cc_start: 0.9635 (tt0) cc_final: 0.9110 (mt-10) REVERT: nA 113 LYS cc_start: 0.9678 (mttt) cc_final: 0.9317 (mttp) REVERT: nA 119 LEU cc_start: 0.9585 (mt) cc_final: 0.9309 (mt) REVERT: y 10 GLU cc_start: 0.9640 (tp30) cc_final: 0.9358 (mm-30) REVERT: y 24 GLU cc_start: 0.9537 (tp30) cc_final: 0.9194 (tm-30) REVERT: oA 113 LYS cc_start: 0.9741 (mttt) cc_final: 0.9472 (mtpp) REVERT: oA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9525 (mmmm) REVERT: z 13 LYS cc_start: 0.9709 (mtpt) cc_final: 0.9439 (mtmm) REVERT: z 15 TYR cc_start: 0.9581 (t80) cc_final: 0.9364 (t80) REVERT: z 19 LEU cc_start: 0.9755 (mm) cc_final: 0.9251 (mm) REVERT: z 24 GLU cc_start: 0.9666 (tp30) cc_final: 0.9181 (tm-30) REVERT: pA 110 GLU cc_start: 0.9672 (tt0) cc_final: 0.9384 (mt-10) REVERT: pA 117 LYS cc_start: 0.9747 (mttm) cc_final: 0.9372 (mmmm) REVERT: pA 119 LEU cc_start: 0.9507 (mt) cc_final: 0.9212 (mt) REVERT: pA 120 GLU cc_start: 0.9374 (OUTLIER) cc_final: 0.9114 (pm20) outliers start: 18 outliers final: 1 residues processed: 1489 average time/residue: 0.3842 time to fit residues: 847.1587 Evaluate side-chains 1233 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 1226 time to evaluate : 2.777 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 0 optimal weight: 10.0000 chunk 88 optimal weight: 2.9990 chunk 147 optimal weight: 8.9990 chunk 20 optimal weight: 4.9990 chunk 13 optimal weight: 0.9980 chunk 157 optimal weight: 3.9990 chunk 132 optimal weight: 10.0000 chunk 7 optimal weight: 6.9990 chunk 68 optimal weight: 8.9990 chunk 61 optimal weight: 0.9980 chunk 10 optimal weight: 4.9990 overall best weight: 2.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3008 r_free = 0.3008 target = 0.045127 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2646 r_free = 0.2646 target = 0.030896 restraints weight = 101896.109| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 22)----------------| | r_work = 0.2700 r_free = 0.2700 target = 0.032528 restraints weight = 53291.666| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2735 r_free = 0.2735 target = 0.033649 restraints weight = 34766.635| |-----------------------------------------------------------------------------| r_work (final): 0.2742 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8664 moved from start: 0.4881 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.038 23504 Z= 0.158 Angle : 0.612 7.156 31512 Z= 0.349 Chirality : 0.039 0.147 3848 Planarity : 0.002 0.015 3952 Dihedral : 3.862 33.263 3120 Min Nonbonded Distance : 2.412 Molprobity Statistics. All-atom Clashscore : 10.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.14 % Favored : 99.86 % Rotamer: Outliers : 0.05 % Allowed : 1.14 % Favored : 98.81 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.58 (0.13), residues: 2808 helix: 2.97 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.002 HISiA 122 TYR 0.034 0.002 TYR L 15 Details of bonding type rmsd hydrogen bonds : bond 0.03432 ( 2496) hydrogen bonds : angle 4.23513 ( 7488) covalent geometry : bond 0.00352 (23504) covalent geometry : angle 0.61218 (31512) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1455 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1454 time to evaluate : 2.501 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.9530 (tp30) cc_final: 0.9228 (tm-30) REVERT: 0 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9396 (mtpp) REVERT: 0 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9481 (mmmm) REVERT: 0 119 LEU cc_start: 0.9405 (mt) cc_final: 0.9043 (mt) REVERT: B 10 GLU cc_start: 0.9605 (tp30) cc_final: 0.9032 (mm-30) REVERT: B 20 GLU cc_start: 0.9444 (tm-30) cc_final: 0.9153 (tm-30) REVERT: B 24 GLU cc_start: 0.9428 (tp30) cc_final: 0.8887 (tm-30) REVERT: 1 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9432 (mmmm) REVERT: 1 120 GLU cc_start: 0.9503 (pm20) cc_final: 0.9189 (pm20) REVERT: C 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9395 (mtmm) REVERT: C 24 GLU cc_start: 0.9328 (tm-30) cc_final: 0.8965 (tm-30) REVERT: 2 110 GLU cc_start: 0.9683 (tt0) cc_final: 0.9284 (mt-10) REVERT: 2 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9380 (mtmm) REVERT: 2 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9158 (mt) REVERT: D 13 LYS cc_start: 0.9620 (mtpp) cc_final: 0.9212 (mtmm) REVERT: 3 113 LYS cc_start: 0.9670 (mttt) cc_final: 0.9441 (mtpp) REVERT: 3 117 LYS cc_start: 0.9739 (mmtp) cc_final: 0.9530 (mmmm) REVERT: 3 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9207 (mt) REVERT: E 6 LYS cc_start: 0.9581 (mttt) cc_final: 0.9371 (mtmm) REVERT: E 13 LYS cc_start: 0.9686 (mtpp) cc_final: 0.9357 (mtmm) REVERT: E 24 GLU cc_start: 0.9582 (tp30) cc_final: 0.9189 (tm-30) REVERT: E 27 LYS cc_start: 0.9388 (tttt) cc_final: 0.9183 (ptmm) REVERT: 4 113 LYS cc_start: 0.9662 (mttt) cc_final: 0.9335 (mtmm) REVERT: 4 117 LYS cc_start: 0.9732 (mmtp) cc_final: 0.9287 (mmmm) REVERT: 4 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9324 (mt) REVERT: 4 120 GLU cc_start: 0.9455 (pt0) cc_final: 0.9177 (pp20) REVERT: 4 127 LYS cc_start: 0.9013 (ptpp) cc_final: 0.8808 (pttm) REVERT: F 27 LYS cc_start: 0.9495 (tttt) cc_final: 0.9234 (ttpp) REVERT: 5 110 GLU cc_start: 0.9713 (tt0) cc_final: 0.9185 (mt-10) REVERT: 5 113 LYS cc_start: 0.9682 (mttt) cc_final: 0.9388 (mtmm) REVERT: 5 117 LYS cc_start: 0.9740 (mttm) cc_final: 0.9532 (mmmm) REVERT: 5 119 LEU cc_start: 0.9393 (mt) cc_final: 0.9078 (mt) REVERT: G 8 ASP cc_start: 0.9756 (m-30) cc_final: 0.9518 (m-30) REVERT: G 10 GLU cc_start: 0.9497 (mm-30) cc_final: 0.8695 (mm-30) REVERT: G 13 LYS cc_start: 0.9672 (mtpp) cc_final: 0.9299 (mtmm) REVERT: G 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9134 (tm-30) REVERT: G 24 GLU cc_start: 0.9462 (tp30) cc_final: 0.8990 (tm-30) REVERT: 6 106 LYS cc_start: 0.9461 (ptpp) cc_final: 0.9208 (ptpp) REVERT: 6 117 LYS cc_start: 0.9645 (mmtp) cc_final: 0.9330 (mmmm) REVERT: 6 119 LEU cc_start: 0.9439 (mt) cc_final: 0.9166 (mt) REVERT: 6 127 LYS cc_start: 0.8752 (ptpp) cc_final: 0.8518 (pttm) REVERT: H 13 LYS cc_start: 0.9605 (mtpt) cc_final: 0.9313 (mtmm) REVERT: H 20 GLU cc_start: 0.9324 (tm-30) cc_final: 0.8984 (tm-30) REVERT: 7 117 LYS cc_start: 0.9738 (mmtp) cc_final: 0.9381 (mmmm) REVERT: 7 119 LEU cc_start: 0.9445 (mt) cc_final: 0.9208 (mt) REVERT: 7 120 GLU cc_start: 0.9470 (pt0) cc_final: 0.9240 (pt0) REVERT: I 6 LYS cc_start: 0.9654 (mttm) cc_final: 0.9391 (mtmm) REVERT: I 20 GLU cc_start: 0.9428 (tm-30) cc_final: 0.9066 (tm-30) REVERT: I 24 GLU cc_start: 0.9524 (tp30) cc_final: 0.8945 (tm-30) REVERT: 8 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9407 (mmmm) REVERT: 8 119 LEU cc_start: 0.9459 (mt) cc_final: 0.9096 (mt) REVERT: 8 120 GLU cc_start: 0.9459 (pm20) cc_final: 0.9167 (pm20) REVERT: 8 125 ILE cc_start: 0.9316 (mm) cc_final: 0.9090 (pt) REVERT: J 6 LYS cc_start: 0.9655 (mtpp) cc_final: 0.9382 (mtmm) REVERT: J 20 GLU cc_start: 0.9417 (tm-30) cc_final: 0.9067 (tm-30) REVERT: J 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.9177 (tm-30) REVERT: 9 106 LYS cc_start: 0.9535 (ptpp) cc_final: 0.9207 (ptpp) REVERT: 9 117 LYS cc_start: 0.9689 (mttm) cc_final: 0.9247 (mmmm) REVERT: 9 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9231 (mt) REVERT: 9 125 ILE cc_start: 0.9473 (mm) cc_final: 0.9246 (pt) REVERT: K 13 LYS cc_start: 0.9613 (mtpt) cc_final: 0.9324 (mtmm) REVERT: K 19 LEU cc_start: 0.9546 (mm) cc_final: 0.9281 (mm) REVERT: AA 106 LYS cc_start: 0.9568 (ptpt) cc_final: 0.9347 (ptpp) REVERT: AA 110 GLU cc_start: 0.9680 (tt0) cc_final: 0.9202 (mt-10) REVERT: AA 117 LYS cc_start: 0.9820 (mttm) cc_final: 0.9568 (mmmm) REVERT: AA 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9238 (mt) REVERT: AA 120 GLU cc_start: 0.9521 (pt0) cc_final: 0.9279 (pt0) REVERT: L 10 GLU cc_start: 0.9604 (tp30) cc_final: 0.9102 (mm-30) REVERT: L 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9029 (tm-30) REVERT: L 27 LYS cc_start: 0.9599 (tttt) cc_final: 0.9225 (ptmm) REVERT: BA 113 LYS cc_start: 0.9689 (mttt) cc_final: 0.9472 (mtpp) REVERT: BA 117 LYS cc_start: 0.9836 (mttm) cc_final: 0.9547 (mmmm) REVERT: BA 119 LEU cc_start: 0.9368 (mt) cc_final: 0.9040 (mt) REVERT: BA 120 GLU cc_start: 0.9509 (pm20) cc_final: 0.9154 (pm20) REVERT: M 13 LYS cc_start: 0.9660 (mtpp) cc_final: 0.9346 (mtmm) REVERT: M 29 GLN cc_start: 0.8230 (mt0) cc_final: 0.8003 (tp-100) REVERT: CA 113 LYS cc_start: 0.9632 (mttt) cc_final: 0.9309 (mtmm) REVERT: CA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9349 (mmmm) REVERT: CA 119 LEU cc_start: 0.9456 (mt) cc_final: 0.9242 (mt) REVERT: N 10 GLU cc_start: 0.9582 (mm-30) cc_final: 0.8960 (mm-30) REVERT: N 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9202 (tm-30) REVERT: DA 117 LYS cc_start: 0.9682 (mttm) cc_final: 0.9428 (mmmm) REVERT: O 6 LYS cc_start: 0.9591 (mttm) cc_final: 0.9333 (mtmm) REVERT: O 13 LYS cc_start: 0.9544 (mtpt) cc_final: 0.9199 (mtmm) REVERT: O 24 GLU cc_start: 0.9541 (tp30) cc_final: 0.9030 (tm-30) REVERT: O 26 LEU cc_start: 0.9534 (mm) cc_final: 0.9218 (mm) REVERT: EA 113 LYS cc_start: 0.9672 (mttt) cc_final: 0.9411 (mtmm) REVERT: EA 117 LYS cc_start: 0.9658 (mmtp) cc_final: 0.9410 (mmmm) REVERT: EA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9236 (mt) REVERT: P 19 LEU cc_start: 0.9672 (mm) cc_final: 0.9463 (mm) REVERT: P 24 GLU cc_start: 0.9674 (tp30) cc_final: 0.9392 (tm-30) REVERT: FA 110 GLU cc_start: 0.9665 (tt0) cc_final: 0.9424 (mt-10) REVERT: FA 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9380 (mtmm) REVERT: FA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9554 (mmmm) REVERT: FA 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9214 (mt) REVERT: FA 120 GLU cc_start: 0.9433 (pm20) cc_final: 0.9203 (pm20) REVERT: Q 10 GLU cc_start: 0.9437 (tp30) cc_final: 0.9001 (mm-30) REVERT: Q 20 GLU cc_start: 0.9456 (tm-30) cc_final: 0.9206 (tm-30) REVERT: Q 24 GLU cc_start: 0.9485 (tp30) cc_final: 0.8989 (tm-30) REVERT: GA 113 LYS cc_start: 0.9581 (mttt) cc_final: 0.9375 (mtpp) REVERT: GA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9443 (mmmm) REVERT: GA 119 LEU cc_start: 0.9489 (mt) cc_final: 0.9234 (mt) REVERT: GA 120 GLU cc_start: 0.9442 (pt0) cc_final: 0.9116 (pt0) REVERT: HA 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9484 (mmmm) REVERT: HA 119 LEU cc_start: 0.9327 (mt) cc_final: 0.8973 (mt) REVERT: HA 120 GLU cc_start: 0.9508 (pm20) cc_final: 0.9282 (pm20) REVERT: HA 125 ILE cc_start: 0.9425 (mm) cc_final: 0.9161 (pt) REVERT: S 13 LYS cc_start: 0.9623 (mtpt) cc_final: 0.9317 (mtmm) REVERT: S 20 GLU cc_start: 0.9335 (tm-30) cc_final: 0.9090 (tm-30) REVERT: IA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9461 (mmmm) REVERT: IA 119 LEU cc_start: 0.9434 (mt) cc_final: 0.9023 (mt) REVERT: IA 120 GLU cc_start: 0.9369 (pm20) cc_final: 0.9045 (pm20) REVERT: T 6 LYS cc_start: 0.9627 (mtmt) cc_final: 0.8917 (mtmm) REVERT: T 10 GLU cc_start: 0.9582 (tp30) cc_final: 0.9089 (mm-30) REVERT: T 20 GLU cc_start: 0.9394 (tm-30) cc_final: 0.9182 (tm-30) REVERT: T 26 LEU cc_start: 0.9475 (mm) cc_final: 0.9203 (mm) REVERT: JA 113 LYS cc_start: 0.9667 (mttt) cc_final: 0.9433 (mtpp) REVERT: JA 117 LYS cc_start: 0.9769 (mmtp) cc_final: 0.9525 (mmmm) REVERT: U 13 LYS cc_start: 0.9617 (mtpp) cc_final: 0.9293 (mtmm) REVERT: U 19 LEU cc_start: 0.9618 (mm) cc_final: 0.9272 (mm) REVERT: KA 113 LYS cc_start: 0.9695 (mttt) cc_final: 0.9375 (mtmm) REVERT: KA 117 LYS cc_start: 0.9720 (mmtp) cc_final: 0.9301 (mmmm) REVERT: V 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.8826 (mm-30) REVERT: V 13 LYS cc_start: 0.9623 (mtpp) cc_final: 0.9274 (mtmm) REVERT: V 15 TYR cc_start: 0.9548 (t80) cc_final: 0.9256 (t80) REVERT: V 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.8961 (tm-30) REVERT: V 27 LYS cc_start: 0.9547 (tttt) cc_final: 0.9234 (ptmm) REVERT: LA 110 GLU cc_start: 0.9679 (tt0) cc_final: 0.9374 (mt-10) REVERT: LA 113 LYS cc_start: 0.9627 (mttt) cc_final: 0.9403 (mtmm) REVERT: LA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9499 (mmmm) REVERT: LA 119 LEU cc_start: 0.9432 (mt) cc_final: 0.9153 (mt) REVERT: W 24 GLU cc_start: 0.9444 (tp30) cc_final: 0.9014 (tm-30) REVERT: W 27 LYS cc_start: 0.9494 (tttt) cc_final: 0.9230 (ptmm) REVERT: MA 113 LYS cc_start: 0.9564 (mttt) cc_final: 0.9292 (mtmm) REVERT: MA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9463 (mmmm) REVERT: MA 120 GLU cc_start: 0.9324 (pt0) cc_final: 0.8923 (pt0) REVERT: X 13 LYS cc_start: 0.9600 (mtpp) cc_final: 0.9237 (mtmm) REVERT: X 24 GLU cc_start: 0.9695 (tp30) cc_final: 0.9327 (tm-30) REVERT: X 27 LYS cc_start: 0.9500 (tttt) cc_final: 0.9169 (ptmm) REVERT: NA 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9407 (mmmm) REVERT: NA 119 LEU cc_start: 0.9352 (mt) cc_final: 0.8932 (mt) REVERT: NA 120 GLU cc_start: 0.9340 (pm20) cc_final: 0.9103 (pm20) REVERT: Y 20 GLU cc_start: 0.9419 (tm-30) cc_final: 0.9150 (tm-30) REVERT: Y 24 GLU cc_start: 0.9551 (tp30) cc_final: 0.9098 (tm-30) REVERT: OA 119 LEU cc_start: 0.9373 (mt) cc_final: 0.9078 (mt) REVERT: Z 13 LYS cc_start: 0.9614 (mtpt) cc_final: 0.9300 (mtmm) REVERT: Z 19 LEU cc_start: 0.9575 (mm) cc_final: 0.9203 (mm) REVERT: Z 24 GLU cc_start: 0.9603 (tp30) cc_final: 0.9112 (tm-30) REVERT: PA 110 GLU cc_start: 0.9621 (tt0) cc_final: 0.9204 (mt-10) REVERT: PA 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9292 (mtmm) REVERT: PA 117 LYS cc_start: 0.9665 (mmtp) cc_final: 0.9410 (mmmm) REVERT: PA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9288 (mt) REVERT: a 24 GLU cc_start: 0.9392 (tp30) cc_final: 0.9005 (tm-30) REVERT: QA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9539 (mmmm) REVERT: QA 119 LEU cc_start: 0.9489 (mt) cc_final: 0.9105 (mt) REVERT: QA 120 GLU cc_start: 0.9578 (pm20) cc_final: 0.9217 (pm20) REVERT: b 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.9058 (mm-30) REVERT: b 20 GLU cc_start: 0.9412 (tm-30) cc_final: 0.9096 (tm-30) REVERT: b 24 GLU cc_start: 0.9503 (tp30) cc_final: 0.9094 (tm-30) REVERT: RA 106 LYS cc_start: 0.9546 (ptpp) cc_final: 0.9270 (ptpp) REVERT: RA 117 LYS cc_start: 0.9749 (mmmm) cc_final: 0.9475 (mmmm) REVERT: RA 119 LEU cc_start: 0.9397 (mt) cc_final: 0.9083 (mt) REVERT: c 13 LYS cc_start: 0.9642 (mtpp) cc_final: 0.9265 (mtmm) REVERT: c 19 LEU cc_start: 0.9595 (mm) cc_final: 0.9285 (mm) REVERT: c 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9247 (tm-30) REVERT: c 27 LYS cc_start: 0.9466 (tttt) cc_final: 0.9142 (ttpp) REVERT: SA 117 LYS cc_start: 0.9801 (mttm) cc_final: 0.9433 (mmmm) REVERT: SA 119 LEU cc_start: 0.9391 (mt) cc_final: 0.9064 (mt) REVERT: SA 120 GLU cc_start: 0.9364 (pt0) cc_final: 0.9142 (pp20) REVERT: SA 124 GLU cc_start: 0.9712 (mm-30) cc_final: 0.9472 (tm-30) REVERT: d 6 LYS cc_start: 0.9385 (mtmm) cc_final: 0.9087 (mtmm) REVERT: d 8 ASP cc_start: 0.9781 (m-30) cc_final: 0.9497 (m-30) REVERT: d 10 GLU cc_start: 0.9520 (mm-30) cc_final: 0.8900 (mm-30) REVERT: d 24 GLU cc_start: 0.9536 (tp30) cc_final: 0.9035 (tm-30) REVERT: TA 113 LYS cc_start: 0.9680 (mttt) cc_final: 0.9459 (mtpp) REVERT: TA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9394 (mmmm) REVERT: TA 119 LEU cc_start: 0.9350 (mt) cc_final: 0.8905 (mt) REVERT: TA 120 GLU cc_start: 0.9495 (pm20) cc_final: 0.9156 (pm20) REVERT: e 10 GLU cc_start: 0.9523 (tp30) cc_final: 0.9301 (mm-30) REVERT: e 19 LEU cc_start: 0.9551 (mm) cc_final: 0.9212 (mm) REVERT: e 24 GLU cc_start: 0.9328 (tm-30) cc_final: 0.8857 (tm-30) REVERT: UA 113 LYS cc_start: 0.9714 (mtpp) cc_final: 0.9277 (mtmm) REVERT: UA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9487 (mmmm) REVERT: UA 119 LEU cc_start: 0.9227 (mt) cc_final: 0.8881 (mt) REVERT: UA 120 GLU cc_start: 0.9345 (pm20) cc_final: 0.9051 (pm20) REVERT: f 19 LEU cc_start: 0.9571 (mm) cc_final: 0.9349 (mm) REVERT: f 24 GLU cc_start: 0.9645 (tp30) cc_final: 0.9286 (tm-30) REVERT: VA 113 LYS cc_start: 0.9643 (mttt) cc_final: 0.9285 (mtmm) REVERT: VA 117 LYS cc_start: 0.9785 (mmtp) cc_final: 0.9386 (mmmm) REVERT: VA 120 GLU cc_start: 0.9565 (mt-10) cc_final: 0.9342 (mt-10) REVERT: g 6 LYS cc_start: 0.9543 (mttt) cc_final: 0.8948 (mtmm) REVERT: g 10 GLU cc_start: 0.9480 (tp30) cc_final: 0.8987 (mm-30) REVERT: g 24 GLU cc_start: 0.9365 (tp30) cc_final: 0.9048 (tm-30) REVERT: g 29 GLN cc_start: 0.8639 (mt0) cc_final: 0.8273 (tp-100) REVERT: WA 106 LYS cc_start: 0.9488 (ptpp) cc_final: 0.9281 (ptpp) REVERT: WA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9406 (mmmm) REVERT: WA 120 GLU cc_start: 0.9431 (pt0) cc_final: 0.9101 (pt0) REVERT: h 6 LYS cc_start: 0.9566 (mttt) cc_final: 0.9053 (mtmm) REVERT: h 10 GLU cc_start: 0.9605 (mm-30) cc_final: 0.8996 (mm-30) REVERT: h 19 LEU cc_start: 0.9667 (mm) cc_final: 0.9410 (mm) REVERT: XA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9353 (mt-10) REVERT: XA 117 LYS cc_start: 0.9753 (mmtp) cc_final: 0.9361 (mmmm) REVERT: XA 119 LEU cc_start: 0.9490 (mt) cc_final: 0.9283 (mt) REVERT: i 6 LYS cc_start: 0.9591 (mtpp) cc_final: 0.9313 (mtmm) REVERT: i 20 GLU cc_start: 0.9441 (tm-30) cc_final: 0.9240 (tm-30) REVERT: i 24 GLU cc_start: 0.9466 (tp30) cc_final: 0.9040 (tm-30) REVERT: YA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9261 (mt) REVERT: j 20 GLU cc_start: 0.9401 (tm-30) cc_final: 0.9097 (tm-30) REVERT: j 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9197 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9283 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9322 (mt) REVERT: ZA 120 GLU cc_start: 0.9480 (pt0) cc_final: 0.9144 (pp20) REVERT: k 6 LYS cc_start: 0.9520 (mtmt) cc_final: 0.9160 (mtmm) REVERT: k 10 GLU cc_start: 0.9563 (tp30) cc_final: 0.9129 (mm-30) REVERT: k 13 LYS cc_start: 0.9696 (mtpt) cc_final: 0.9324 (mtmm) REVERT: k 24 GLU cc_start: 0.9641 (tp30) cc_final: 0.9230 (tp30) REVERT: aA 110 GLU cc_start: 0.9667 (tt0) cc_final: 0.9119 (tp30) REVERT: aA 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9452 (mtpp) REVERT: aA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9472 (mmmm) REVERT: aA 120 GLU cc_start: 0.9458 (pm20) cc_final: 0.9131 (pm20) REVERT: l 10 GLU cc_start: 0.9526 (tp30) cc_final: 0.9026 (mm-30) REVERT: l 20 GLU cc_start: 0.9141 (tm-30) cc_final: 0.8841 (tm-30) REVERT: bA 110 GLU cc_start: 0.9442 (mt-10) cc_final: 0.9222 (mt-10) REVERT: bA 117 LYS cc_start: 0.9726 (mmtp) cc_final: 0.9472 (mmmm) REVERT: bA 119 LEU cc_start: 0.9422 (mt) cc_final: 0.9141 (mt) REVERT: m 8 ASP cc_start: 0.9723 (m-30) cc_final: 0.9498 (m-30) REVERT: m 13 LYS cc_start: 0.9584 (mtpt) cc_final: 0.9246 (mtmm) REVERT: m 20 GLU cc_start: 0.9395 (tm-30) cc_final: 0.9190 (tm-30) REVERT: m 24 GLU cc_start: 0.9210 (tm-30) cc_final: 0.8917 (tm-30) REVERT: cA 117 LYS cc_start: 0.9740 (mttm) cc_final: 0.9436 (mmmm) REVERT: cA 119 LEU cc_start: 0.9555 (mt) cc_final: 0.9267 (mt) REVERT: cA 120 GLU cc_start: 0.9357 (pt0) cc_final: 0.9064 (pt0) REVERT: cA 127 LYS cc_start: 0.8891 (ptpp) cc_final: 0.8620 (pttm) REVERT: o 10 GLU cc_start: 0.9518 (mm-30) cc_final: 0.8869 (mm-30) REVERT: o 24 GLU cc_start: 0.9579 (tp30) cc_final: 0.9177 (tm-30) REVERT: o 27 LYS cc_start: 0.9325 (tttt) cc_final: 0.9008 (ptmm) REVERT: eA 117 LYS cc_start: 0.9643 (mmmm) cc_final: 0.9302 (mmmm) REVERT: eA 119 LEU cc_start: 0.9447 (mt) cc_final: 0.9199 (mt) REVERT: p 24 GLU cc_start: 0.9704 (tp30) cc_final: 0.9261 (tm-30) REVERT: p 27 LYS cc_start: 0.9617 (tttt) cc_final: 0.9391 (ptmm) REVERT: fA 106 LYS cc_start: 0.9483 (ptpt) cc_final: 0.9165 (ptpp) REVERT: fA 110 GLU cc_start: 0.9639 (tt0) cc_final: 0.9158 (mt-10) REVERT: fA 113 LYS cc_start: 0.9565 (mttt) cc_final: 0.9262 (mtmm) REVERT: fA 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9462 (mmmm) REVERT: q 20 GLU cc_start: 0.9407 (tm-30) cc_final: 0.9127 (tm-30) REVERT: q 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9026 (tm-30) REVERT: q 27 LYS cc_start: 0.9466 (tttt) cc_final: 0.9197 (ptmm) REVERT: gA 117 LYS cc_start: 0.9742 (mmmm) cc_final: 0.9486 (mmmm) REVERT: gA 119 LEU cc_start: 0.9294 (mt) cc_final: 0.9039 (mt) REVERT: gA 120 GLU cc_start: 0.9410 (pm20) cc_final: 0.9143 (pm20) REVERT: gA 124 GLU cc_start: 0.9580 (mm-30) cc_final: 0.9375 (mm-30) REVERT: hA 110 GLU cc_start: 0.9378 (mt-10) cc_final: 0.9125 (mt-10) REVERT: hA 113 LYS cc_start: 0.9626 (mttt) cc_final: 0.9268 (mtmm) REVERT: hA 117 LYS cc_start: 0.9654 (mmtp) cc_final: 0.9400 (mmmm) REVERT: hA 119 LEU cc_start: 0.9478 (mt) cc_final: 0.9238 (mt) REVERT: s 6 LYS cc_start: 0.9562 (mttt) cc_final: 0.9321 (mtmm) REVERT: s 20 GLU cc_start: 0.9220 (tm-30) cc_final: 0.9008 (tm-30) REVERT: s 24 GLU cc_start: 0.9474 (tp30) cc_final: 0.9248 (tp30) REVERT: iA 117 LYS cc_start: 0.9816 (mttm) cc_final: 0.9431 (mmmm) REVERT: iA 119 LEU cc_start: 0.9399 (mt) cc_final: 0.9080 (mt) REVERT: t 12 LEU cc_start: 0.9664 (mm) cc_final: 0.9451 (mm) REVERT: t 13 LYS cc_start: 0.9738 (mtpt) cc_final: 0.9462 (mtmm) REVERT: t 20 GLU cc_start: 0.9302 (tm-30) cc_final: 0.8975 (tm-30) REVERT: t 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.9002 (tm-30) REVERT: t 25 ILE cc_start: 0.9432 (mt) cc_final: 0.9214 (mt) REVERT: jA 106 LYS cc_start: 0.9553 (ptpp) cc_final: 0.9226 (ptpp) REVERT: jA 117 LYS cc_start: 0.9804 (mttm) cc_final: 0.9524 (mmmm) REVERT: jA 119 LEU cc_start: 0.9446 (mt) cc_final: 0.9083 (mt) REVERT: jA 120 GLU cc_start: 0.9448 (pm20) cc_final: 0.9203 (pm20) REVERT: u 13 LYS cc_start: 0.9544 (mtpp) cc_final: 0.9182 (mtmm) REVERT: kA 113 LYS cc_start: 0.9635 (mtpp) cc_final: 0.9351 (mtpp) REVERT: kA 117 LYS cc_start: 0.9644 (mmmm) cc_final: 0.9431 (mmmm) REVERT: kA 119 LEU cc_start: 0.9605 (mt) cc_final: 0.9325 (mt) REVERT: v 10 GLU cc_start: 0.9602 (tp30) cc_final: 0.9034 (mm-30) REVERT: lA 106 LYS cc_start: 0.9550 (ptpp) cc_final: 0.9282 (ptpp) REVERT: lA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9422 (mtpp) REVERT: lA 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9508 (mmmm) REVERT: lA 120 GLU cc_start: 0.9533 (pm20) cc_final: 0.9129 (pm20) REVERT: mA 106 LYS cc_start: 0.9522 (ptpp) cc_final: 0.9201 (ptpp) REVERT: mA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9428 (mmmm) REVERT: x 13 LYS cc_start: 0.9677 (mtpp) cc_final: 0.9246 (mtmm) REVERT: x 24 GLU cc_start: 0.9612 (tp30) cc_final: 0.9199 (tm-30) REVERT: nA 106 LYS cc_start: 0.9636 (ptpt) cc_final: 0.9284 (ptpp) REVERT: nA 110 GLU cc_start: 0.9673 (tt0) cc_final: 0.9279 (mt-10) REVERT: nA 113 LYS cc_start: 0.9668 (mttt) cc_final: 0.9428 (mttp) REVERT: nA 117 LYS cc_start: 0.9757 (mmtp) cc_final: 0.9504 (mmmm) REVERT: nA 119 LEU cc_start: 0.9557 (mt) cc_final: 0.9212 (mt) REVERT: y 10 GLU cc_start: 0.9612 (tp30) cc_final: 0.9325 (mm-30) REVERT: y 24 GLU cc_start: 0.9570 (tp30) cc_final: 0.9206 (tm-30) REVERT: oA 113 LYS cc_start: 0.9761 (mttt) cc_final: 0.9473 (mtpp) REVERT: oA 117 LYS cc_start: 0.9804 (mttm) cc_final: 0.9602 (mmmm) REVERT: oA 119 LEU cc_start: 0.9606 (mt) cc_final: 0.9405 (mt) REVERT: z 13 LYS cc_start: 0.9695 (mtpt) cc_final: 0.9413 (mtmm) REVERT: z 19 LEU cc_start: 0.9715 (mm) cc_final: 0.9352 (mm) REVERT: z 20 GLU cc_start: 0.9388 (tm-30) cc_final: 0.9067 (tm-30) REVERT: z 24 GLU cc_start: 0.9681 (tp30) cc_final: 0.9237 (tm-30) REVERT: pA 110 GLU cc_start: 0.9696 (tt0) cc_final: 0.9391 (mt-10) REVERT: pA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9433 (mmmm) REVERT: pA 119 LEU cc_start: 0.9434 (mt) cc_final: 0.9093 (mt) REVERT: pA 120 GLU cc_start: 0.9420 (pm20) cc_final: 0.9130 (pm20) outliers start: 1 outliers final: 1 residues processed: 1454 average time/residue: 0.4065 time to fit residues: 888.6804 Evaluate side-chains 1187 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1186 time to evaluate : 2.683 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 187 optimal weight: 1.9990 chunk 98 optimal weight: 5.9990 chunk 84 optimal weight: 1.9990 chunk 24 optimal weight: 1.9990 chunk 43 optimal weight: 3.9990 chunk 150 optimal weight: 9.9990 chunk 158 optimal weight: 5.9990 chunk 97 optimal weight: 0.9980 chunk 1 optimal weight: 2.9990 chunk 82 optimal weight: 0.9990 chunk 163 optimal weight: 1.9990 overall best weight: 1.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 101 GLN LA 101 GLN ** SA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3060 r_free = 0.3060 target = 0.047920 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.2730 r_free = 0.2730 target = 0.032836 restraints weight = 102441.678| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 37)----------------| | r_work = 0.2780 r_free = 0.2780 target = 0.034486 restraints weight = 56162.288| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 38)----------------| | r_work = 0.2812 r_free = 0.2812 target = 0.035604 restraints weight = 37928.152| |-----------------------------------------------------------------------------| r_work (final): 0.2789 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8676 moved from start: 0.5207 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 23504 Z= 0.133 Angle : 0.599 6.610 31512 Z= 0.335 Chirality : 0.038 0.157 3848 Planarity : 0.002 0.016 3952 Dihedral : 3.948 36.614 3120 Min Nonbonded Distance : 2.379 Molprobity Statistics. All-atom Clashscore : 9.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % Rotamer: Outliers : 0.05 % Allowed : 1.65 % Favored : 98.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.27 (0.14), residues: 2808 helix: 2.78 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISaA 122 TYR 0.034 0.002 TYR v 15 Details of bonding type rmsd hydrogen bonds : bond 0.03251 ( 2496) hydrogen bonds : angle 4.10909 ( 7488) covalent geometry : bond 0.00298 (23504) covalent geometry : angle 0.59918 (31512) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1454 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1453 time to evaluate : 2.811 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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 10 GLU cc_start: 0.9474 (mm-30) cc_final: 0.8491 (mm-30) REVERT: A 13 LYS cc_start: 0.9763 (mtpp) cc_final: 0.9371 (mtmm) REVERT: 0 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9427 (mtpp) REVERT: 0 117 LYS cc_start: 0.9816 (mttm) cc_final: 0.9487 (mmmm) REVERT: 0 119 LEU cc_start: 0.9417 (mt) cc_final: 0.9040 (mt) REVERT: 0 120 GLU cc_start: 0.9415 (pt0) cc_final: 0.9081 (pt0) REVERT: B 10 GLU cc_start: 0.9590 (tp30) cc_final: 0.8913 (mm-30) REVERT: B 13 LYS cc_start: 0.9637 (mtpp) cc_final: 0.9306 (mtmm) REVERT: B 20 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9111 (tm-30) REVERT: B 24 GLU cc_start: 0.9370 (tp30) cc_final: 0.8929 (tm-30) REVERT: B 25 ILE cc_start: 0.9301 (mt) cc_final: 0.9075 (mt) REVERT: 1 117 LYS cc_start: 0.9743 (mttm) cc_final: 0.9320 (mmmm) REVERT: 1 119 LEU cc_start: 0.9503 (mt) cc_final: 0.9172 (mt) REVERT: 1 120 GLU cc_start: 0.9498 (pm20) cc_final: 0.9293 (pm20) REVERT: C 13 LYS cc_start: 0.9701 (mtpt) cc_final: 0.9424 (mtmm) REVERT: C 24 GLU cc_start: 0.9323 (tm-30) cc_final: 0.8975 (tm-30) REVERT: 2 106 LYS cc_start: 0.9580 (ptpt) cc_final: 0.9279 (ptpp) REVERT: 2 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9289 (mt-10) REVERT: 2 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9390 (mtmm) REVERT: 2 117 LYS cc_start: 0.9701 (mmtp) cc_final: 0.9473 (mmmm) REVERT: 2 119 LEU cc_start: 0.9420 (mt) cc_final: 0.9161 (mt) REVERT: D 13 LYS cc_start: 0.9642 (mtpp) cc_final: 0.9194 (mtmm) REVERT: 3 106 LYS cc_start: 0.9637 (ptpt) cc_final: 0.9384 (ptpp) REVERT: 3 113 LYS cc_start: 0.9673 (mttt) cc_final: 0.9448 (mtpp) REVERT: 3 117 LYS cc_start: 0.9746 (mmtp) cc_final: 0.9513 (mmmm) REVERT: 3 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9200 (mt) REVERT: E 6 LYS cc_start: 0.9568 (mttt) cc_final: 0.9287 (mttt) REVERT: E 13 LYS cc_start: 0.9695 (mtpp) cc_final: 0.9380 (mtmm) REVERT: E 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.9124 (tm-30) REVERT: E 27 LYS cc_start: 0.9430 (tttt) cc_final: 0.9154 (ptmm) REVERT: 4 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9389 (mtmm) REVERT: 4 117 LYS cc_start: 0.9734 (mmtp) cc_final: 0.9324 (mmmm) REVERT: 4 119 LEU cc_start: 0.9552 (mt) cc_final: 0.9335 (mt) REVERT: 4 120 GLU cc_start: 0.9439 (pt0) cc_final: 0.9235 (pp20) REVERT: F 27 LYS cc_start: 0.9315 (tttt) cc_final: 0.8978 (ttpp) REVERT: 5 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9387 (mtmm) REVERT: 5 117 LYS cc_start: 0.9818 (mttm) cc_final: 0.9596 (mmmm) REVERT: G 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9143 (tm-30) REVERT: G 24 GLU cc_start: 0.9390 (tp30) cc_final: 0.8919 (tm-30) REVERT: G 26 LEU cc_start: 0.9439 (mm) cc_final: 0.9236 (mm) REVERT: 6 106 LYS cc_start: 0.9483 (ptpp) cc_final: 0.9203 (ptpp) REVERT: 6 117 LYS cc_start: 0.9650 (mmtp) cc_final: 0.9287 (mmmm) REVERT: 6 127 LYS cc_start: 0.8638 (ptpp) cc_final: 0.8387 (pttm) REVERT: H 13 LYS cc_start: 0.9615 (mtpt) cc_final: 0.9338 (mtmm) REVERT: H 29 GLN cc_start: 0.8440 (mt0) cc_final: 0.8038 (tp-100) REVERT: 7 117 LYS cc_start: 0.9796 (mmtp) cc_final: 0.9539 (mmmm) REVERT: 7 119 LEU cc_start: 0.9426 (mt) cc_final: 0.9111 (mt) REVERT: I 6 LYS cc_start: 0.9652 (mttm) cc_final: 0.8951 (mtmm) REVERT: I 10 GLU cc_start: 0.9489 (tp30) cc_final: 0.8988 (mm-30) REVERT: I 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9001 (tm-30) REVERT: I 24 GLU cc_start: 0.9471 (tp30) cc_final: 0.8930 (tm-30) REVERT: 8 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9359 (mmmm) REVERT: 8 119 LEU cc_start: 0.9455 (mt) cc_final: 0.9097 (mt) REVERT: J 6 LYS cc_start: 0.9695 (mtpp) cc_final: 0.9466 (mtmm) REVERT: J 13 LYS cc_start: 0.9701 (mtpp) cc_final: 0.9413 (mtpp) REVERT: J 20 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8886 (tm-30) REVERT: J 24 GLU cc_start: 0.9421 (tp30) cc_final: 0.8918 (tm-30) REVERT: 9 117 LYS cc_start: 0.9682 (mttm) cc_final: 0.9213 (mmmm) REVERT: 9 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9162 (mt) REVERT: K 13 LYS cc_start: 0.9620 (mtpt) cc_final: 0.9324 (mtmm) REVERT: K 19 LEU cc_start: 0.9555 (mm) cc_final: 0.9297 (mm) REVERT: K 20 GLU cc_start: 0.9380 (tm-30) cc_final: 0.9102 (tm-30) REVERT: K 24 GLU cc_start: 0.9446 (tp30) cc_final: 0.9147 (tm-30) REVERT: AA 106 LYS cc_start: 0.9568 (ptpt) cc_final: 0.9331 (ptpp) REVERT: AA 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9193 (mt-10) REVERT: AA 117 LYS cc_start: 0.9821 (mttm) cc_final: 0.9556 (mmmm) REVERT: AA 119 LEU cc_start: 0.9491 (mt) cc_final: 0.9244 (mt) REVERT: AA 120 GLU cc_start: 0.9521 (pt0) cc_final: 0.9273 (pt0) REVERT: L 8 ASP cc_start: 0.9758 (m-30) cc_final: 0.9540 (m-30) REVERT: L 24 GLU cc_start: 0.9497 (tp30) cc_final: 0.8969 (tm-30) REVERT: L 27 LYS cc_start: 0.9608 (tttt) cc_final: 0.9243 (ptmm) REVERT: BA 117 LYS cc_start: 0.9815 (mttm) cc_final: 0.9507 (mmmm) REVERT: BA 119 LEU cc_start: 0.9338 (mt) cc_final: 0.9072 (mt) REVERT: M 13 LYS cc_start: 0.9692 (mtpp) cc_final: 0.9368 (mtmm) REVERT: CA 106 LYS cc_start: 0.9447 (ptpp) cc_final: 0.9119 (ptpp) REVERT: CA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9296 (mtmm) REVERT: CA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9366 (mmmm) REVERT: N 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.8912 (mm-30) REVERT: N 20 GLU cc_start: 0.9252 (tm-30) cc_final: 0.9051 (tm-30) REVERT: DA 106 LYS cc_start: 0.9557 (ptmm) cc_final: 0.9241 (ptpp) REVERT: DA 113 LYS cc_start: 0.9572 (mtpp) cc_final: 0.9210 (mtmm) REVERT: DA 117 LYS cc_start: 0.9603 (mttm) cc_final: 0.9340 (mmmm) REVERT: O 6 LYS cc_start: 0.9570 (mttm) cc_final: 0.9319 (mtmm) REVERT: O 13 LYS cc_start: 0.9579 (mtpt) cc_final: 0.9220 (mtmm) REVERT: O 24 GLU cc_start: 0.9538 (tp30) cc_final: 0.9036 (tm-30) REVERT: O 26 LEU cc_start: 0.9443 (mm) cc_final: 0.9157 (mm) REVERT: EA 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9410 (mtmm) REVERT: EA 117 LYS cc_start: 0.9661 (mmtp) cc_final: 0.9407 (mmmm) REVERT: EA 119 LEU cc_start: 0.9486 (mt) cc_final: 0.9210 (mt) REVERT: P 13 LYS cc_start: 0.9661 (mtpp) cc_final: 0.9315 (mtmm) REVERT: FA 113 LYS cc_start: 0.9657 (mttt) cc_final: 0.9452 (mtpp) REVERT: FA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9556 (mmmm) REVERT: FA 119 LEU cc_start: 0.9540 (mt) cc_final: 0.9333 (mt) REVERT: Q 20 GLU cc_start: 0.9422 (tm-30) cc_final: 0.9166 (tm-30) REVERT: Q 24 GLU cc_start: 0.9407 (tp30) cc_final: 0.8956 (tm-30) REVERT: GA 113 LYS cc_start: 0.9590 (mttt) cc_final: 0.9379 (mtpp) REVERT: GA 117 LYS cc_start: 0.9773 (mttm) cc_final: 0.9425 (mmmm) REVERT: GA 119 LEU cc_start: 0.9470 (mt) cc_final: 0.9171 (mt) REVERT: GA 120 GLU cc_start: 0.9449 (pt0) cc_final: 0.9168 (pt0) REVERT: R 24 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8941 (tm-30) REVERT: HA 106 LYS cc_start: 0.9465 (ptpp) cc_final: 0.9148 (ptpp) REVERT: HA 117 LYS cc_start: 0.9824 (mttm) cc_final: 0.9535 (mmmm) REVERT: HA 119 LEU cc_start: 0.9327 (mt) cc_final: 0.9063 (mt) REVERT: S 13 LYS cc_start: 0.9649 (mtpt) cc_final: 0.9331 (mtmm) REVERT: S 20 GLU cc_start: 0.9235 (tm-30) cc_final: 0.8976 (tm-30) REVERT: IA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9436 (mmmm) REVERT: IA 119 LEU cc_start: 0.9482 (mt) cc_final: 0.9062 (mt) REVERT: IA 124 GLU cc_start: 0.9654 (mm-30) cc_final: 0.9325 (tm-30) REVERT: T 6 LYS cc_start: 0.9625 (mtmt) cc_final: 0.8890 (mtmm) REVERT: T 10 GLU cc_start: 0.9561 (tp30) cc_final: 0.9047 (mm-30) REVERT: T 20 GLU cc_start: 0.9318 (tm-30) cc_final: 0.9080 (tm-30) REVERT: T 26 LEU cc_start: 0.9522 (mm) cc_final: 0.9167 (mm) REVERT: JA 113 LYS cc_start: 0.9651 (mttt) cc_final: 0.9413 (mtpp) REVERT: JA 117 LYS cc_start: 0.9767 (mmtp) cc_final: 0.9521 (mmmm) REVERT: U 13 LYS cc_start: 0.9621 (mtpp) cc_final: 0.9298 (mtmm) REVERT: U 19 LEU cc_start: 0.9630 (mm) cc_final: 0.9282 (mm) REVERT: KA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9375 (mtmm) REVERT: KA 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9304 (mt) REVERT: V 10 GLU cc_start: 0.9525 (tp30) cc_final: 0.8713 (mm-30) REVERT: V 13 LYS cc_start: 0.9632 (mtpp) cc_final: 0.9180 (mtmm) REVERT: V 15 TYR cc_start: 0.9497 (t80) cc_final: 0.9198 (t80) REVERT: V 24 GLU cc_start: 0.9480 (tp30) cc_final: 0.8949 (tm-30) REVERT: V 27 LYS cc_start: 0.9550 (tttt) cc_final: 0.9266 (ptmm) REVERT: LA 110 GLU cc_start: 0.9654 (tt0) cc_final: 0.9352 (mp0) REVERT: LA 113 LYS cc_start: 0.9638 (mttt) cc_final: 0.9413 (mtmm) REVERT: LA 117 LYS cc_start: 0.9837 (mttm) cc_final: 0.9627 (mmmm) REVERT: W 24 GLU cc_start: 0.9410 (tp30) cc_final: 0.8998 (tm-30) REVERT: W 27 LYS cc_start: 0.9493 (tttt) cc_final: 0.9282 (ptmm) REVERT: MA 110 GLU cc_start: 0.9715 (tt0) cc_final: 0.9194 (mt-10) REVERT: MA 113 LYS cc_start: 0.9571 (mttt) cc_final: 0.9320 (mtmm) REVERT: MA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9446 (mmmm) REVERT: MA 119 LEU cc_start: 0.9598 (mt) cc_final: 0.9332 (mt) REVERT: MA 120 GLU cc_start: 0.9384 (pt0) cc_final: 0.9067 (pt0) REVERT: X 13 LYS cc_start: 0.9614 (mtpp) cc_final: 0.9292 (mtmm) REVERT: X 24 GLU cc_start: 0.9653 (tp30) cc_final: 0.9279 (tm-30) REVERT: X 27 LYS cc_start: 0.9472 (tttt) cc_final: 0.9251 (ptmm) REVERT: NA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9404 (mmmm) REVERT: NA 119 LEU cc_start: 0.9411 (mt) cc_final: 0.9004 (mt) REVERT: Y 4 ILE cc_start: 0.9531 (mt) cc_final: 0.9271 (mp) REVERT: Y 10 GLU cc_start: 0.9444 (mm-30) cc_final: 0.8692 (mm-30) REVERT: Y 13 LYS cc_start: 0.9676 (mtpp) cc_final: 0.9369 (mtmm) REVERT: Y 20 GLU cc_start: 0.9394 (tm-30) cc_final: 0.9122 (tm-30) REVERT: Y 24 GLU cc_start: 0.9421 (tp30) cc_final: 0.9058 (tm-30) REVERT: OA 119 LEU cc_start: 0.9421 (mt) cc_final: 0.9072 (mt) REVERT: OA 127 LYS cc_start: 0.9552 (ptmm) cc_final: 0.9338 (pttm) REVERT: Z 13 LYS cc_start: 0.9651 (mtpt) cc_final: 0.9318 (mtmm) REVERT: Z 19 LEU cc_start: 0.9648 (mm) cc_final: 0.9403 (mm) REVERT: Z 24 GLU cc_start: 0.9576 (tp30) cc_final: 0.9112 (tm-30) REVERT: PA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9160 (mt-10) REVERT: PA 113 LYS cc_start: 0.9705 (mttt) cc_final: 0.9299 (mtmm) REVERT: PA 117 LYS cc_start: 0.9702 (mmtp) cc_final: 0.9467 (mmmm) REVERT: PA 119 LEU cc_start: 0.9547 (mt) cc_final: 0.9284 (mt) REVERT: a 24 GLU cc_start: 0.9354 (tp30) cc_final: 0.8981 (tm-30) REVERT: a 29 GLN cc_start: 0.8953 (mt0) cc_final: 0.8335 (tp-100) REVERT: QA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9444 (mmmm) REVERT: QA 119 LEU cc_start: 0.9504 (mt) cc_final: 0.9166 (mt) REVERT: QA 120 GLU cc_start: 0.9567 (pm20) cc_final: 0.9253 (pm20) REVERT: b 10 GLU cc_start: 0.9520 (tp30) cc_final: 0.9290 (mm-30) REVERT: b 20 GLU cc_start: 0.9337 (tm-30) cc_final: 0.9031 (tm-30) REVERT: b 24 GLU cc_start: 0.9461 (tp30) cc_final: 0.9162 (tm-30) REVERT: RA 106 LYS cc_start: 0.9544 (ptpp) cc_final: 0.9269 (ptpp) REVERT: RA 117 LYS cc_start: 0.9751 (mmmm) cc_final: 0.9487 (mmmm) REVERT: RA 119 LEU cc_start: 0.9387 (mt) cc_final: 0.9073 (mt) REVERT: c 13 LYS cc_start: 0.9641 (mtpp) cc_final: 0.9287 (mtmm) REVERT: c 19 LEU cc_start: 0.9613 (mm) cc_final: 0.9243 (mm) REVERT: c 24 GLU cc_start: 0.9449 (tp30) cc_final: 0.9053 (tm-30) REVERT: c 27 LYS cc_start: 0.9482 (tttt) cc_final: 0.9187 (ttpp) REVERT: SA 117 LYS cc_start: 0.9801 (mttm) cc_final: 0.9409 (mmmm) REVERT: SA 119 LEU cc_start: 0.9392 (mt) cc_final: 0.9079 (mt) REVERT: SA 120 GLU cc_start: 0.9360 (pt0) cc_final: 0.9135 (pp20) REVERT: d 24 GLU cc_start: 0.9493 (tp30) cc_final: 0.9024 (tm-30) REVERT: TA 106 LYS cc_start: 0.9441 (ptpp) cc_final: 0.9199 (ptpp) REVERT: TA 113 LYS cc_start: 0.9670 (mttt) cc_final: 0.9467 (mtpp) REVERT: TA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9375 (mmmm) REVERT: TA 119 LEU cc_start: 0.9380 (mt) cc_final: 0.8975 (mt) REVERT: TA 120 GLU cc_start: 0.9500 (pm20) cc_final: 0.9173 (pm20) REVERT: e 8 ASP cc_start: 0.9711 (m-30) cc_final: 0.9474 (m-30) REVERT: e 10 GLU cc_start: 0.9499 (tp30) cc_final: 0.9278 (mm-30) REVERT: e 19 LEU cc_start: 0.9572 (mm) cc_final: 0.9050 (mm) REVERT: e 24 GLU cc_start: 0.9343 (tm-30) cc_final: 0.8773 (tm-30) REVERT: e 25 ILE cc_start: 0.9269 (mt) cc_final: 0.9065 (mt) REVERT: UA 113 LYS cc_start: 0.9736 (mtpp) cc_final: 0.9299 (mtmm) REVERT: UA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9457 (mmmm) REVERT: UA 119 LEU cc_start: 0.9345 (mt) cc_final: 0.9136 (mt) REVERT: f 10 GLU cc_start: 0.9546 (tp30) cc_final: 0.9010 (mm-30) REVERT: f 19 LEU cc_start: 0.9582 (mm) cc_final: 0.9377 (mm) REVERT: f 24 GLU cc_start: 0.9573 (tp30) cc_final: 0.9215 (tm-30) REVERT: VA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9272 (mtmm) REVERT: VA 117 LYS cc_start: 0.9772 (mmtp) cc_final: 0.9329 (mmmm) REVERT: VA 120 GLU cc_start: 0.9586 (mt-10) cc_final: 0.9347 (mt-10) REVERT: g 6 LYS cc_start: 0.9535 (mttt) cc_final: 0.8855 (mtmm) REVERT: g 8 ASP cc_start: 0.9740 (m-30) cc_final: 0.9459 (m-30) REVERT: g 10 GLU cc_start: 0.9500 (tp30) cc_final: 0.8964 (mm-30) REVERT: g 24 GLU cc_start: 0.9322 (tp30) cc_final: 0.9052 (tm-30) REVERT: g 25 ILE cc_start: 0.9240 (mt) cc_final: 0.9027 (mt) REVERT: g 29 GLN cc_start: 0.8535 (mt0) cc_final: 0.8269 (tp-100) REVERT: WA 106 LYS cc_start: 0.9479 (ptpp) cc_final: 0.9213 (ptpp) REVERT: WA 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9310 (mmmm) REVERT: WA 119 LEU cc_start: 0.9524 (mt) cc_final: 0.9254 (mt) REVERT: WA 120 GLU cc_start: 0.9413 (pt0) cc_final: 0.8973 (pt0) REVERT: h 13 LYS cc_start: 0.9681 (mtpp) cc_final: 0.9417 (mtmm) REVERT: h 19 LEU cc_start: 0.9626 (mm) cc_final: 0.9338 (mm) REVERT: h 24 GLU cc_start: 0.9600 (tp30) cc_final: 0.9195 (tm-30) REVERT: XA 110 GLU cc_start: 0.9613 (tt0) cc_final: 0.9292 (mt-10) REVERT: XA 119 LEU cc_start: 0.9470 (mt) cc_final: 0.9178 (mt) REVERT: i 8 ASP cc_start: 0.9783 (m-30) cc_final: 0.9568 (m-30) REVERT: i 24 GLU cc_start: 0.9430 (tp30) cc_final: 0.8944 (tm-30) REVERT: YA 119 LEU cc_start: 0.9583 (mt) cc_final: 0.9255 (mt) REVERT: j 20 GLU cc_start: 0.9343 (tm-30) cc_final: 0.9049 (tm-30) REVERT: j 24 GLU cc_start: 0.9519 (tp30) cc_final: 0.9198 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9406 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9552 (mt) cc_final: 0.9293 (mt) REVERT: ZA 120 GLU cc_start: 0.9518 (pt0) cc_final: 0.9198 (pt0) REVERT: k 6 LYS cc_start: 0.9531 (mtmt) cc_final: 0.9151 (mtmm) REVERT: k 10 GLU cc_start: 0.9548 (tp30) cc_final: 0.9279 (mm-30) REVERT: k 24 GLU cc_start: 0.9613 (tp30) cc_final: 0.9226 (tp30) REVERT: aA 110 GLU cc_start: 0.9667 (tt0) cc_final: 0.9046 (tp30) REVERT: aA 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9467 (mtpp) REVERT: aA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9473 (mmmm) REVERT: aA 126 LEU cc_start: 0.8870 (mt) cc_final: 0.8669 (mt) REVERT: l 10 GLU cc_start: 0.9522 (tp30) cc_final: 0.8954 (mm-30) REVERT: l 13 LYS cc_start: 0.9645 (mtpp) cc_final: 0.9331 (mtmm) REVERT: l 24 GLU cc_start: 0.9452 (mm-30) cc_final: 0.9109 (tm-30) REVERT: bA 106 LYS cc_start: 0.9369 (ptpp) cc_final: 0.9123 (ptpp) REVERT: bA 110 GLU cc_start: 0.9430 (mt-10) cc_final: 0.9200 (mt-10) REVERT: bA 117 LYS cc_start: 0.9741 (mmtp) cc_final: 0.9499 (mmmm) REVERT: bA 119 LEU cc_start: 0.9438 (mt) cc_final: 0.9149 (mt) REVERT: m 13 LYS cc_start: 0.9631 (mtpt) cc_final: 0.9362 (mtmm) REVERT: cA 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9421 (mmmm) REVERT: cA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9247 (mt) REVERT: cA 120 GLU cc_start: 0.9345 (pt0) cc_final: 0.8989 (pt0) REVERT: cA 127 LYS cc_start: 0.8833 (ptpp) cc_final: 0.8526 (pttm) REVERT: n 24 GLU cc_start: 0.9510 (mm-30) cc_final: 0.9078 (tm-30) REVERT: dA 110 GLU cc_start: 0.9676 (mt-10) cc_final: 0.9403 (mt-10) REVERT: dA 117 LYS cc_start: 0.9726 (mmtp) cc_final: 0.9522 (mmmm) REVERT: dA 119 LEU cc_start: 0.9610 (mt) cc_final: 0.9357 (mt) REVERT: o 10 GLU cc_start: 0.9510 (mm-30) cc_final: 0.8837 (mm-30) REVERT: o 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9111 (tm-30) REVERT: o 27 LYS cc_start: 0.9343 (tttt) cc_final: 0.9120 (ptmm) REVERT: eA 117 LYS cc_start: 0.9646 (mmmm) cc_final: 0.9262 (mmmm) REVERT: eA 119 LEU cc_start: 0.9470 (mt) cc_final: 0.9162 (mt) REVERT: p 24 GLU cc_start: 0.9651 (tp30) cc_final: 0.9221 (tm-30) REVERT: p 27 LYS cc_start: 0.9605 (tttt) cc_final: 0.9388 (ptmm) REVERT: fA 106 LYS cc_start: 0.9523 (ptpt) cc_final: 0.9197 (ptpp) REVERT: fA 110 GLU cc_start: 0.9629 (tt0) cc_final: 0.9146 (mt-10) REVERT: fA 113 LYS cc_start: 0.9609 (mttt) cc_final: 0.9316 (mtmm) REVERT: fA 117 LYS cc_start: 0.9706 (mmtp) cc_final: 0.9453 (mmmm) REVERT: q 8 ASP cc_start: 0.9747 (m-30) cc_final: 0.9536 (m-30) REVERT: q 20 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9121 (tm-30) REVERT: q 24 GLU cc_start: 0.9453 (tp30) cc_final: 0.9015 (tm-30) REVERT: q 27 LYS cc_start: 0.9466 (tttt) cc_final: 0.9191 (ptmm) REVERT: gA 117 LYS cc_start: 0.9753 (mmmm) cc_final: 0.9474 (mmmm) REVERT: gA 119 LEU cc_start: 0.9310 (mt) cc_final: 0.8994 (mt) REVERT: r 10 GLU cc_start: 0.9535 (mm-30) cc_final: 0.9073 (mm-30) REVERT: r 19 LEU cc_start: 0.9649 (mm) cc_final: 0.9437 (mm) REVERT: hA 117 LYS cc_start: 0.9684 (mmtp) cc_final: 0.9409 (mmmm) REVERT: hA 119 LEU cc_start: 0.9483 (mt) cc_final: 0.9171 (mt) REVERT: s 6 LYS cc_start: 0.9563 (mttt) cc_final: 0.9330 (mtmm) REVERT: s 19 LEU cc_start: 0.9605 (mm) cc_final: 0.9225 (mm) REVERT: s 24 GLU cc_start: 0.9451 (tp30) cc_final: 0.8886 (tm-30) REVERT: iA 117 LYS cc_start: 0.9743 (mttm) cc_final: 0.9522 (mmmm) REVERT: iA 119 LEU cc_start: 0.9377 (mt) cc_final: 0.9054 (mt) REVERT: t 13 LYS cc_start: 0.9746 (mtpt) cc_final: 0.9471 (mtmm) REVERT: t 20 GLU cc_start: 0.9221 (tm-30) cc_final: 0.8921 (tm-30) REVERT: t 24 GLU cc_start: 0.9445 (tp30) cc_final: 0.8986 (tm-30) REVERT: t 25 ILE cc_start: 0.9449 (mt) cc_final: 0.9227 (mt) REVERT: jA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9490 (mmmm) REVERT: jA 119 LEU cc_start: 0.9425 (mt) cc_final: 0.9117 (mt) REVERT: u 13 LYS cc_start: 0.9603 (mtpp) cc_final: 0.9254 (mtmm) REVERT: kA 117 LYS cc_start: 0.9669 (mmmm) cc_final: 0.9393 (mmmm) REVERT: kA 119 LEU cc_start: 0.9524 (mt) cc_final: 0.9254 (mt) REVERT: kA 120 GLU cc_start: 0.9403 (pm20) cc_final: 0.9078 (pm20) REVERT: v 6 LYS cc_start: 0.9624 (mttt) cc_final: 0.9207 (mtmm) REVERT: v 10 GLU cc_start: 0.9583 (tp30) cc_final: 0.8992 (mm-30) REVERT: v 24 GLU cc_start: 0.9491 (tp30) cc_final: 0.9069 (tm-30) REVERT: lA 106 LYS cc_start: 0.9526 (ptpp) cc_final: 0.9292 (ptpp) REVERT: lA 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9378 (mtpp) REVERT: lA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9437 (mmmm) REVERT: lA 119 LEU cc_start: 0.9613 (mt) cc_final: 0.9271 (mt) REVERT: lA 120 GLU cc_start: 0.9527 (pm20) cc_final: 0.9257 (pm20) REVERT: w 10 GLU cc_start: 0.9564 (mm-30) cc_final: 0.9318 (mm-30) REVERT: mA 106 LYS cc_start: 0.9512 (ptpp) cc_final: 0.9203 (ptpp) REVERT: mA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9431 (mmmm) REVERT: x 10 GLU cc_start: 0.9566 (mm-30) cc_final: 0.8960 (mm-30) REVERT: x 19 LEU cc_start: 0.9709 (mm) cc_final: 0.9508 (mm) REVERT: x 24 GLU cc_start: 0.9596 (tp30) cc_final: 0.9178 (tm-30) REVERT: nA 106 LYS cc_start: 0.9626 (ptpt) cc_final: 0.9384 (ptpp) REVERT: nA 110 GLU cc_start: 0.9643 (tt0) cc_final: 0.9222 (mt-10) REVERT: nA 113 LYS cc_start: 0.9670 (mttt) cc_final: 0.9399 (mtmm) REVERT: nA 119 LEU cc_start: 0.9543 (mt) cc_final: 0.9333 (mt) REVERT: y 10 GLU cc_start: 0.9601 (tp30) cc_final: 0.9299 (mm-30) REVERT: y 15 TYR cc_start: 0.9585 (t80) cc_final: 0.9338 (t80) REVERT: y 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.9181 (tm-30) REVERT: oA 113 LYS cc_start: 0.9761 (mttt) cc_final: 0.9466 (mtpp) REVERT: z 8 ASP cc_start: 0.9789 (m-30) cc_final: 0.9582 (m-30) REVERT: z 13 LYS cc_start: 0.9703 (mtpt) cc_final: 0.9454 (mtmm) REVERT: z 24 GLU cc_start: 0.9634 (tp30) cc_final: 0.9246 (tm-30) REVERT: pA 110 GLU cc_start: 0.9687 (tt0) cc_final: 0.9339 (mt-10) REVERT: pA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9437 (mmmm) REVERT: pA 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9309 (mt) outliers start: 1 outliers final: 0 residues processed: 1454 average time/residue: 0.3996 time to fit residues: 864.5839 Evaluate side-chains 1205 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1205 time to evaluate : 2.606 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 109 optimal weight: 3.9990 chunk 87 optimal weight: 5.9990 chunk 125 optimal weight: 5.9990 chunk 30 optimal weight: 4.9990 chunk 110 optimal weight: 10.0000 chunk 198 optimal weight: 9.9990 chunk 159 optimal weight: 5.9990 chunk 165 optimal weight: 2.9990 chunk 122 optimal weight: 2.9990 chunk 76 optimal weight: 1.9990 chunk 0 optimal weight: 20.0000 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** 2 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** hA 101 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2975 r_free = 0.2975 target = 0.044168 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 27)----------------| | r_work = 0.2591 r_free = 0.2591 target = 0.029469 restraints weight = 101528.597| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.2645 r_free = 0.2645 target = 0.031020 restraints weight = 56216.862| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.2680 r_free = 0.2680 target = 0.032095 restraints weight = 37930.741| |-----------------------------------------------------------------------------| r_work (final): 0.2662 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8729 moved from start: 0.5385 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.046 23504 Z= 0.186 Angle : 0.689 6.659 31512 Z= 0.398 Chirality : 0.041 0.178 3848 Planarity : 0.002 0.017 3952 Dihedral : 4.247 44.989 3120 Min Nonbonded Distance : 2.357 Molprobity Statistics. All-atom Clashscore : 13.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.11 % Favored : 99.89 % Rotamer: Outliers : 0.00 % Allowed : 0.23 % Favored : 99.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.82 (0.14), residues: 2808 helix: 2.50 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.002 HISaA 122 TYR 0.020 0.002 TYR G 15 Details of bonding type rmsd hydrogen bonds : bond 0.03569 ( 2496) hydrogen bonds : angle 4.50966 ( 7488) covalent geometry : bond 0.00410 (23504) covalent geometry : angle 0.68922 (31512) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1427 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1427 time to evaluate : 2.531 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 GLU cc_start: 0.9434 (mm-30) cc_final: 0.8495 (mm-30) REVERT: A 13 LYS cc_start: 0.9769 (mtpp) cc_final: 0.9442 (mtmm) REVERT: A 24 GLU cc_start: 0.9620 (tp30) cc_final: 0.9291 (tm-30) REVERT: 0 113 LYS cc_start: 0.9739 (mttt) cc_final: 0.9468 (mtpp) REVERT: 0 117 LYS cc_start: 0.9833 (mttm) cc_final: 0.9529 (mmmm) REVERT: 0 119 LEU cc_start: 0.9482 (mt) cc_final: 0.9211 (mt) REVERT: 0 120 GLU cc_start: 0.9474 (pt0) cc_final: 0.9245 (pt0) REVERT: B 10 GLU cc_start: 0.9570 (mm-30) cc_final: 0.8864 (mm-30) REVERT: B 13 LYS cc_start: 0.9666 (mtpp) cc_final: 0.9294 (mtmm) REVERT: B 20 GLU cc_start: 0.9378 (tm-30) cc_final: 0.9088 (tm-30) REVERT: B 24 GLU cc_start: 0.9381 (tp30) cc_final: 0.8937 (tm-30) REVERT: B 25 ILE cc_start: 0.9349 (mt) cc_final: 0.9121 (mt) REVERT: 1 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9507 (mmmm) REVERT: 1 119 LEU cc_start: 0.9467 (mt) cc_final: 0.9037 (mt) REVERT: 1 120 GLU cc_start: 0.9534 (pm20) cc_final: 0.9270 (pm20) REVERT: C 13 LYS cc_start: 0.9702 (mtpt) cc_final: 0.9414 (mtmm) REVERT: C 24 GLU cc_start: 0.9337 (tm-30) cc_final: 0.8981 (tm-30) REVERT: 2 110 GLU cc_start: 0.9627 (tt0) cc_final: 0.9283 (mt-10) REVERT: 2 113 LYS cc_start: 0.9735 (mttt) cc_final: 0.9419 (mtmm) REVERT: 2 117 LYS cc_start: 0.9821 (mmtp) cc_final: 0.9473 (mmmm) REVERT: 2 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9219 (mt) REVERT: D 13 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9210 (mtmm) REVERT: 3 113 LYS cc_start: 0.9707 (mttt) cc_final: 0.9438 (mtpp) REVERT: 3 119 LEU cc_start: 0.9588 (mt) cc_final: 0.9269 (mt) REVERT: 3 120 GLU cc_start: 0.9467 (pm20) cc_final: 0.9188 (pm20) REVERT: E 13 LYS cc_start: 0.9720 (mtpp) cc_final: 0.9403 (mtmm) REVERT: E 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.9143 (tm-30) REVERT: E 27 LYS cc_start: 0.9418 (tttt) cc_final: 0.9186 (ptmm) REVERT: 4 110 GLU cc_start: 0.9689 (tt0) cc_final: 0.9210 (mt-10) REVERT: 4 111 ILE cc_start: 0.9659 (pt) cc_final: 0.9455 (pt) REVERT: 4 113 LYS cc_start: 0.9732 (mttt) cc_final: 0.9425 (mtmm) REVERT: 4 117 LYS cc_start: 0.9737 (mmtp) cc_final: 0.9446 (mmmm) REVERT: F 13 LYS cc_start: 0.9659 (mtpp) cc_final: 0.9173 (mtmm) REVERT: F 27 LYS cc_start: 0.9351 (tttt) cc_final: 0.9030 (ttpp) REVERT: 5 110 GLU cc_start: 0.9652 (mt-10) cc_final: 0.9124 (mt-10) REVERT: 5 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9426 (mtmm) REVERT: 5 117 LYS cc_start: 0.9818 (mttm) cc_final: 0.9617 (mmmm) REVERT: 5 119 LEU cc_start: 0.9523 (mt) cc_final: 0.9254 (mt) REVERT: G 8 ASP cc_start: 0.9740 (m-30) cc_final: 0.9522 (m-30) REVERT: G 20 GLU cc_start: 0.9345 (tm-30) cc_final: 0.9121 (tm-30) REVERT: G 24 GLU cc_start: 0.9391 (tp30) cc_final: 0.8943 (tm-30) REVERT: G 26 LEU cc_start: 0.9545 (mm) cc_final: 0.9310 (mm) REVERT: G 27 LYS cc_start: 0.9514 (ttpp) cc_final: 0.9235 (ttpp) REVERT: 6 113 LYS cc_start: 0.9661 (mtpp) cc_final: 0.9192 (mtmm) REVERT: 6 117 LYS cc_start: 0.9609 (mmtp) cc_final: 0.9278 (mmmm) REVERT: 6 119 LEU cc_start: 0.9563 (mt) cc_final: 0.9328 (mt) REVERT: H 13 LYS cc_start: 0.9690 (mtpt) cc_final: 0.9416 (mtmm) REVERT: H 29 GLN cc_start: 0.8539 (mt0) cc_final: 0.8134 (tp-100) REVERT: 7 117 LYS cc_start: 0.9769 (mmtp) cc_final: 0.9355 (mmmm) REVERT: 7 120 GLU cc_start: 0.9460 (pt0) cc_final: 0.9238 (pp20) REVERT: I 6 LYS cc_start: 0.9660 (mttm) cc_final: 0.8964 (mtmm) REVERT: I 10 GLU cc_start: 0.9476 (tp30) cc_final: 0.8988 (mm-30) REVERT: I 20 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9038 (tm-30) REVERT: I 24 GLU cc_start: 0.9480 (tp30) cc_final: 0.8954 (tm-30) REVERT: 8 117 LYS cc_start: 0.9747 (mttm) cc_final: 0.9366 (mmmm) REVERT: 8 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9117 (mt) REVERT: 8 120 GLU cc_start: 0.9481 (pm20) cc_final: 0.9204 (pm20) REVERT: 8 125 ILE cc_start: 0.9339 (mm) cc_final: 0.9114 (pt) REVERT: J 20 GLU cc_start: 0.9367 (tm-30) cc_final: 0.9014 (tm-30) REVERT: J 24 GLU cc_start: 0.9508 (tp30) cc_final: 0.9161 (tm-30) REVERT: 9 117 LYS cc_start: 0.9679 (mttm) cc_final: 0.9232 (mmmm) REVERT: 9 119 LEU cc_start: 0.9531 (mt) cc_final: 0.9274 (mt) REVERT: K 13 LYS cc_start: 0.9655 (mtpt) cc_final: 0.9347 (mtmm) REVERT: K 19 LEU cc_start: 0.9587 (mm) cc_final: 0.9293 (mm) REVERT: K 20 GLU cc_start: 0.9386 (tm-30) cc_final: 0.9115 (tm-30) REVERT: K 24 GLU cc_start: 0.9430 (tp30) cc_final: 0.9107 (tm-30) REVERT: AA 106 LYS cc_start: 0.9561 (ptpt) cc_final: 0.9318 (ptpp) REVERT: AA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9231 (mt-10) REVERT: AA 117 LYS cc_start: 0.9831 (mttm) cc_final: 0.9566 (mmmm) REVERT: AA 119 LEU cc_start: 0.9547 (mt) cc_final: 0.9287 (mt) REVERT: AA 120 GLU cc_start: 0.9522 (pt0) cc_final: 0.9267 (pt0) REVERT: L 8 ASP cc_start: 0.9780 (m-30) cc_final: 0.9565 (m-30) REVERT: L 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.9010 (tm-30) REVERT: L 27 LYS cc_start: 0.9617 (tttt) cc_final: 0.9238 (ptmm) REVERT: BA 117 LYS cc_start: 0.9817 (mttm) cc_final: 0.9517 (mmmm) REVERT: BA 119 LEU cc_start: 0.9426 (mt) cc_final: 0.9134 (mt) REVERT: BA 120 GLU cc_start: 0.9450 (pm20) cc_final: 0.9244 (pm20) REVERT: M 24 GLU cc_start: 0.9207 (tm-30) cc_final: 0.8847 (tm-30) REVERT: CA 106 LYS cc_start: 0.9501 (ptpp) cc_final: 0.9192 (ptpp) REVERT: CA 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9350 (mtmm) REVERT: CA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9481 (mmmm) REVERT: CA 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9302 (mt) REVERT: DA 106 LYS cc_start: 0.9582 (ptmm) cc_final: 0.9280 (ptpp) REVERT: DA 117 LYS cc_start: 0.9712 (mttm) cc_final: 0.9346 (mmmm) REVERT: DA 119 LEU cc_start: 0.9619 (mt) cc_final: 0.9411 (mt) REVERT: DA 120 GLU cc_start: 0.9299 (pt0) cc_final: 0.9049 (pt0) REVERT: O 13 LYS cc_start: 0.9621 (mtpt) cc_final: 0.9270 (mtmm) REVERT: O 26 LEU cc_start: 0.9553 (mm) cc_final: 0.9241 (mm) REVERT: EA 106 LYS cc_start: 0.9521 (ptpp) cc_final: 0.9232 (ptpp) REVERT: EA 117 LYS cc_start: 0.9699 (mmtp) cc_final: 0.9447 (mmmm) REVERT: EA 119 LEU cc_start: 0.9527 (mt) cc_final: 0.9287 (mt) REVERT: P 13 LYS cc_start: 0.9664 (mtpp) cc_final: 0.9309 (mtmm) REVERT: P 19 LEU cc_start: 0.9667 (mm) cc_final: 0.9434 (mm) REVERT: P 24 GLU cc_start: 0.9624 (tp30) cc_final: 0.9232 (tm-30) REVERT: P 27 LYS cc_start: 0.9607 (ttpp) cc_final: 0.9342 (ttpp) REVERT: FA 113 LYS cc_start: 0.9691 (mttt) cc_final: 0.9376 (mtmm) REVERT: FA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9546 (mmmm) REVERT: FA 119 LEU cc_start: 0.9542 (mt) cc_final: 0.9231 (mt) REVERT: FA 120 GLU cc_start: 0.9467 (pm20) cc_final: 0.9249 (pm20) REVERT: FA 124 GLU cc_start: 0.9202 (pp20) cc_final: 0.8952 (pp20) REVERT: Q 20 GLU cc_start: 0.9403 (tm-30) cc_final: 0.9132 (tm-30) REVERT: Q 24 GLU cc_start: 0.9436 (tp30) cc_final: 0.9010 (tm-30) REVERT: GA 106 LYS cc_start: 0.9411 (ptpp) cc_final: 0.9181 (ptpp) REVERT: GA 113 LYS cc_start: 0.9623 (mttt) cc_final: 0.9391 (mtpp) REVERT: GA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9414 (mmmm) REVERT: GA 120 GLU cc_start: 0.9445 (pt0) cc_final: 0.9136 (pt0) REVERT: HA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9493 (mmmm) REVERT: HA 119 LEU cc_start: 0.9414 (mt) cc_final: 0.9010 (mt) REVERT: S 13 LYS cc_start: 0.9666 (mtpt) cc_final: 0.9348 (mtmm) REVERT: S 20 GLU cc_start: 0.9316 (tm-30) cc_final: 0.9076 (tm-30) REVERT: IA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9450 (mmmm) REVERT: IA 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9056 (mt) REVERT: T 6 LYS cc_start: 0.9613 (mtmt) cc_final: 0.8870 (mtmm) REVERT: T 10 GLU cc_start: 0.9568 (tp30) cc_final: 0.9049 (mm-30) REVERT: T 26 LEU cc_start: 0.9515 (mm) cc_final: 0.9188 (mm) REVERT: T 27 LYS cc_start: 0.9329 (ttpp) cc_final: 0.9099 (ttmm) REVERT: JA 113 LYS cc_start: 0.9694 (mttt) cc_final: 0.9445 (mtpp) REVERT: JA 117 LYS cc_start: 0.9862 (mmtp) cc_final: 0.9466 (mmmm) REVERT: U 13 LYS cc_start: 0.9640 (mtpp) cc_final: 0.9317 (mtmm) REVERT: U 19 LEU cc_start: 0.9652 (mm) cc_final: 0.9331 (mm) REVERT: KA 113 LYS cc_start: 0.9689 (mttt) cc_final: 0.9378 (mtmm) REVERT: KA 117 LYS cc_start: 0.9750 (mmtm) cc_final: 0.9428 (mmmm) REVERT: V 10 GLU cc_start: 0.9530 (tp30) cc_final: 0.8732 (mm-30) REVERT: V 13 LYS cc_start: 0.9660 (mtpp) cc_final: 0.9232 (mtmm) REVERT: V 24 GLU cc_start: 0.9496 (tp30) cc_final: 0.8988 (tm-30) REVERT: V 27 LYS cc_start: 0.9547 (tttt) cc_final: 0.9246 (ptmm) REVERT: LA 110 GLU cc_start: 0.9675 (tt0) cc_final: 0.9355 (mp0) REVERT: LA 113 LYS cc_start: 0.9643 (mttt) cc_final: 0.9416 (mtmm) REVERT: LA 117 LYS cc_start: 0.9818 (mttm) cc_final: 0.9596 (mmmm) REVERT: W 24 GLU cc_start: 0.9421 (tp30) cc_final: 0.9012 (tm-30) REVERT: MA 110 GLU cc_start: 0.9666 (tt0) cc_final: 0.9200 (mt-10) REVERT: MA 113 LYS cc_start: 0.9603 (mttt) cc_final: 0.9322 (mtmm) REVERT: MA 117 LYS cc_start: 0.9761 (mttm) cc_final: 0.9509 (mmmm) REVERT: MA 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9313 (mt) REVERT: MA 120 GLU cc_start: 0.9406 (pt0) cc_final: 0.9187 (pt0) REVERT: X 13 LYS cc_start: 0.9616 (mtpp) cc_final: 0.9280 (mtmm) REVERT: X 24 GLU cc_start: 0.9654 (tp30) cc_final: 0.9317 (tm-30) REVERT: NA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9420 (mmmm) REVERT: NA 119 LEU cc_start: 0.9450 (mt) cc_final: 0.9058 (mt) REVERT: NA 120 GLU cc_start: 0.9401 (pm20) cc_final: 0.9149 (pm20) REVERT: Y 20 GLU cc_start: 0.9434 (tm-30) cc_final: 0.9173 (tm-30) REVERT: Y 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9063 (tm-30) REVERT: OA 119 LEU cc_start: 0.9487 (mt) cc_final: 0.9208 (mt) REVERT: OA 127 LYS cc_start: 0.9564 (ptmm) cc_final: 0.9344 (pttm) REVERT: Z 13 LYS cc_start: 0.9628 (mtpt) cc_final: 0.9306 (mtmm) REVERT: Z 19 LEU cc_start: 0.9602 (mm) cc_final: 0.9200 (mm) REVERT: Z 24 GLU cc_start: 0.9566 (tp30) cc_final: 0.9069 (tm-30) REVERT: PA 110 GLU cc_start: 0.9611 (tt0) cc_final: 0.9159 (mt-10) REVERT: PA 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9313 (mtmm) REVERT: PA 117 LYS cc_start: 0.9699 (mmtp) cc_final: 0.9431 (mmmm) REVERT: a 24 GLU cc_start: 0.9364 (tp30) cc_final: 0.8977 (tm-30) REVERT: QA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9451 (mmmm) REVERT: QA 119 LEU cc_start: 0.9520 (mt) cc_final: 0.9203 (mt) REVERT: QA 120 GLU cc_start: 0.9480 (pm20) cc_final: 0.9149 (pm20) REVERT: b 10 GLU cc_start: 0.9493 (tp30) cc_final: 0.8971 (mm-30) REVERT: b 20 GLU cc_start: 0.9383 (tm-30) cc_final: 0.9070 (tm-30) REVERT: b 24 GLU cc_start: 0.9478 (tp30) cc_final: 0.9167 (tm-30) REVERT: RA 117 LYS cc_start: 0.9756 (mmmm) cc_final: 0.9486 (mmmm) REVERT: RA 119 LEU cc_start: 0.9436 (mt) cc_final: 0.9101 (mt) REVERT: c 19 LEU cc_start: 0.9616 (mm) cc_final: 0.9288 (mm) REVERT: c 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.9206 (tm-30) REVERT: c 27 LYS cc_start: 0.9500 (tttt) cc_final: 0.9188 (ttpp) REVERT: SA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9492 (mmmm) REVERT: SA 119 LEU cc_start: 0.9462 (mt) cc_final: 0.9141 (mt) REVERT: d 8 ASP cc_start: 0.9761 (m-30) cc_final: 0.9504 (m-30) REVERT: d 24 GLU cc_start: 0.9509 (tp30) cc_final: 0.9043 (tm-30) REVERT: TA 106 LYS cc_start: 0.9474 (ptpp) cc_final: 0.9260 (ptpp) REVERT: TA 113 LYS cc_start: 0.9696 (mttt) cc_final: 0.9450 (mtpp) REVERT: TA 117 LYS cc_start: 0.9748 (mttm) cc_final: 0.9393 (mmmm) REVERT: TA 119 LEU cc_start: 0.9414 (mt) cc_final: 0.9005 (mt) REVERT: e 8 ASP cc_start: 0.9707 (m-30) cc_final: 0.9485 (m-30) REVERT: e 10 GLU cc_start: 0.9529 (tp30) cc_final: 0.9326 (mm-30) REVERT: e 19 LEU cc_start: 0.9544 (mm) cc_final: 0.9198 (mm) REVERT: e 24 GLU cc_start: 0.9352 (tm-30) cc_final: 0.8853 (tm-30) REVERT: UA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9504 (mmmm) REVERT: UA 119 LEU cc_start: 0.9382 (mt) cc_final: 0.9029 (mt) REVERT: UA 120 GLU cc_start: 0.9404 (pm20) cc_final: 0.9109 (pm20) REVERT: UA 124 GLU cc_start: 0.9299 (pp20) cc_final: 0.8944 (pp20) REVERT: f 10 GLU cc_start: 0.9554 (tp30) cc_final: 0.9018 (mm-30) REVERT: f 19 LEU cc_start: 0.9598 (mm) cc_final: 0.9361 (mm) REVERT: f 24 GLU cc_start: 0.9582 (tp30) cc_final: 0.9244 (tm-30) REVERT: VA 113 LYS cc_start: 0.9672 (mttt) cc_final: 0.9316 (mtmm) REVERT: VA 117 LYS cc_start: 0.9778 (mmtp) cc_final: 0.9304 (mmmm) REVERT: VA 119 LEU cc_start: 0.9618 (mt) cc_final: 0.9412 (mt) REVERT: VA 120 GLU cc_start: 0.9620 (mt-10) cc_final: 0.9316 (mt-10) REVERT: g 6 LYS cc_start: 0.9553 (mttt) cc_final: 0.8891 (mtmm) REVERT: g 8 ASP cc_start: 0.9707 (m-30) cc_final: 0.9433 (m-30) REVERT: g 10 GLU cc_start: 0.9497 (tp30) cc_final: 0.8988 (mm-30) REVERT: g 24 GLU cc_start: 0.9350 (tp30) cc_final: 0.9007 (tm-30) REVERT: WA 106 LYS cc_start: 0.9476 (ptpp) cc_final: 0.9216 (ptpp) REVERT: WA 117 LYS cc_start: 0.9715 (mttm) cc_final: 0.9312 (mmmm) REVERT: WA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9306 (mt) REVERT: WA 120 GLU cc_start: 0.9417 (pt0) cc_final: 0.8974 (pt0) REVERT: h 13 LYS cc_start: 0.9703 (mtpp) cc_final: 0.9411 (mtmm) REVERT: h 24 GLU cc_start: 0.9633 (tp30) cc_final: 0.9187 (tm-30) REVERT: XA 106 LYS cc_start: 0.9533 (ptpt) cc_final: 0.9182 (ptpp) REVERT: XA 110 GLU cc_start: 0.9639 (tt0) cc_final: 0.9316 (mt-10) REVERT: XA 117 LYS cc_start: 0.9764 (mmtp) cc_final: 0.9541 (mmmm) REVERT: XA 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9274 (mt) REVERT: i 20 GLU cc_start: 0.9408 (tm-30) cc_final: 0.9198 (tm-30) REVERT: i 24 GLU cc_start: 0.9464 (tp30) cc_final: 0.9050 (tm-30) REVERT: YA 118 ILE cc_start: 0.9675 (tt) cc_final: 0.9414 (pt) REVERT: YA 119 LEU cc_start: 0.9615 (mt) cc_final: 0.9303 (mt) REVERT: j 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9031 (tm-30) REVERT: j 24 GLU cc_start: 0.9531 (tp30) cc_final: 0.9176 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9804 (mttm) cc_final: 0.9397 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9352 (mt) REVERT: ZA 120 GLU cc_start: 0.9481 (pt0) cc_final: 0.9170 (pt0) REVERT: ZA 126 LEU cc_start: 0.8970 (mt) cc_final: 0.8741 (mt) REVERT: k 10 GLU cc_start: 0.9564 (tp30) cc_final: 0.9173 (mm-30) REVERT: k 13 LYS cc_start: 0.9772 (mtpp) cc_final: 0.9449 (mtmm) REVERT: k 24 GLU cc_start: 0.9617 (tp30) cc_final: 0.9227 (tp30) REVERT: aA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9110 (tp30) REVERT: aA 113 LYS cc_start: 0.9733 (mttt) cc_final: 0.9464 (mtpp) REVERT: aA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9579 (mmmm) REVERT: aA 126 LEU cc_start: 0.8993 (mt) cc_final: 0.8783 (mt) REVERT: l 10 GLU cc_start: 0.9510 (tp30) cc_final: 0.8988 (mm-30) REVERT: l 24 GLU cc_start: 0.9482 (mm-30) cc_final: 0.9086 (tm-30) REVERT: bA 106 LYS cc_start: 0.9378 (ptpp) cc_final: 0.9127 (ptpp) REVERT: bA 110 GLU cc_start: 0.9430 (mt-10) cc_final: 0.9204 (mt-10) REVERT: bA 117 LYS cc_start: 0.9764 (mmtp) cc_final: 0.9320 (mmmm) REVERT: bA 119 LEU cc_start: 0.9489 (mt) cc_final: 0.9246 (mt) REVERT: bA 120 GLU cc_start: 0.9431 (pt0) cc_final: 0.9193 (pp20) REVERT: m 13 LYS cc_start: 0.9680 (mtpt) cc_final: 0.9428 (mtmm) REVERT: cA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9477 (mmmm) REVERT: cA 119 LEU cc_start: 0.9539 (mt) cc_final: 0.9247 (mt) REVERT: cA 120 GLU cc_start: 0.9398 (pt0) cc_final: 0.9082 (pt0) REVERT: n 26 LEU cc_start: 0.9587 (mm) cc_final: 0.9306 (mm) REVERT: dA 110 GLU cc_start: 0.9681 (mt-10) cc_final: 0.9317 (mt-10) REVERT: dA 117 LYS cc_start: 0.9707 (mmtp) cc_final: 0.9498 (mmmm) REVERT: dA 119 LEU cc_start: 0.9620 (mt) cc_final: 0.9368 (mt) REVERT: o 10 GLU cc_start: 0.9540 (mm-30) cc_final: 0.8824 (mm-30) REVERT: eA 117 LYS cc_start: 0.9655 (mmmm) cc_final: 0.9246 (mmmm) REVERT: p 24 GLU cc_start: 0.9645 (tp30) cc_final: 0.9227 (tm-30) REVERT: p 27 LYS cc_start: 0.9613 (tttt) cc_final: 0.9396 (ptmm) REVERT: fA 113 LYS cc_start: 0.9617 (mttt) cc_final: 0.9361 (mtmm) REVERT: fA 117 LYS cc_start: 0.9734 (mmtp) cc_final: 0.9482 (mmmm) REVERT: q 8 ASP cc_start: 0.9741 (m-30) cc_final: 0.9531 (m-30) REVERT: q 20 GLU cc_start: 0.9395 (tm-30) cc_final: 0.9113 (tm-30) REVERT: q 24 GLU cc_start: 0.9477 (tp30) cc_final: 0.9023 (tm-30) REVERT: q 27 LYS cc_start: 0.9394 (tttt) cc_final: 0.9135 (ptmm) REVERT: gA 117 LYS cc_start: 0.9746 (mmmm) cc_final: 0.9506 (mmmm) REVERT: gA 119 LEU cc_start: 0.9287 (mt) cc_final: 0.8917 (mt) REVERT: gA 120 GLU cc_start: 0.9421 (pm20) cc_final: 0.9194 (pm20) REVERT: r 10 GLU cc_start: 0.9546 (mm-30) cc_final: 0.9071 (mm-30) REVERT: hA 106 LYS cc_start: 0.9347 (ptpp) cc_final: 0.9121 (ptpp) REVERT: hA 113 LYS cc_start: 0.9658 (mttt) cc_final: 0.9311 (mtmm) REVERT: hA 117 LYS cc_start: 0.9695 (mmtp) cc_final: 0.9427 (mmmm) REVERT: hA 119 LEU cc_start: 0.9498 (mt) cc_final: 0.9188 (mt) REVERT: s 6 LYS cc_start: 0.9598 (mttt) cc_final: 0.9144 (mtmm) REVERT: s 10 GLU cc_start: 0.9544 (mm-30) cc_final: 0.9086 (mm-30) REVERT: s 20 GLU cc_start: 0.9208 (tm-30) cc_final: 0.8953 (tm-30) REVERT: iA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9387 (mmmm) REVERT: iA 119 LEU cc_start: 0.9365 (mt) cc_final: 0.9118 (mt) REVERT: t 13 LYS cc_start: 0.9764 (mtpt) cc_final: 0.9154 (mtmm) REVERT: t 20 GLU cc_start: 0.9299 (tm-30) cc_final: 0.9008 (tm-30) REVERT: t 24 GLU cc_start: 0.9453 (tp30) cc_final: 0.8977 (tm-30) REVERT: t 25 ILE cc_start: 0.9410 (mt) cc_final: 0.9182 (mt) REVERT: jA 117 LYS cc_start: 0.9795 (mttm) cc_final: 0.9479 (mmmm) REVERT: jA 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9097 (mt) REVERT: jA 120 GLU cc_start: 0.9491 (pm20) cc_final: 0.9260 (pm20) REVERT: kA 117 LYS cc_start: 0.9676 (mmmm) cc_final: 0.9458 (mmmm) REVERT: kA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9307 (mt) REVERT: v 10 GLU cc_start: 0.9575 (tp30) cc_final: 0.8982 (mm-30) REVERT: v 24 GLU cc_start: 0.9499 (tp30) cc_final: 0.9127 (tm-30) REVERT: lA 106 LYS cc_start: 0.9558 (ptpp) cc_final: 0.9282 (ptpp) REVERT: lA 113 LYS cc_start: 0.9718 (mttt) cc_final: 0.9428 (mtpp) REVERT: lA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9513 (mmmm) REVERT: lA 119 LEU cc_start: 0.9557 (mt) cc_final: 0.9157 (mt) REVERT: lA 120 GLU cc_start: 0.9519 (pm20) cc_final: 0.9225 (pm20) REVERT: w 10 GLU cc_start: 0.9607 (mm-30) cc_final: 0.9000 (mm-30) REVERT: w 13 LYS cc_start: 0.9694 (mtpp) cc_final: 0.9290 (mtmm) REVERT: mA 106 LYS cc_start: 0.9544 (ptpp) cc_final: 0.9264 (ptpp) REVERT: mA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9423 (mmmm) REVERT: x 10 GLU cc_start: 0.9577 (mm-30) cc_final: 0.8972 (mm-30) REVERT: x 24 GLU cc_start: 0.9582 (tp30) cc_final: 0.9207 (tm-30) REVERT: nA 106 LYS cc_start: 0.9615 (ptpt) cc_final: 0.9405 (ptpp) REVERT: nA 110 GLU cc_start: 0.9631 (tt0) cc_final: 0.9257 (mt-10) REVERT: nA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9421 (mtmm) REVERT: nA 117 LYS cc_start: 0.9765 (mmtp) cc_final: 0.9563 (mmmm) REVERT: nA 119 LEU cc_start: 0.9538 (mt) cc_final: 0.9272 (mt) REVERT: y 10 GLU cc_start: 0.9630 (tp30) cc_final: 0.8956 (mm-30) REVERT: y 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.9185 (tm-30) REVERT: oA 113 LYS cc_start: 0.9742 (mttt) cc_final: 0.9512 (mtpp) REVERT: oA 117 LYS cc_start: 0.9793 (mmtp) cc_final: 0.9587 (mmmm) REVERT: z 13 LYS cc_start: 0.9706 (mtpt) cc_final: 0.9453 (mtmm) REVERT: z 24 GLU cc_start: 0.9628 (tp30) cc_final: 0.9228 (tm-30) REVERT: pA 110 GLU cc_start: 0.9681 (tt0) cc_final: 0.9342 (mt-10) REVERT: pA 113 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9461 (mtpp) REVERT: pA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9441 (mmmm) REVERT: pA 119 LEU cc_start: 0.9535 (mt) cc_final: 0.9204 (mt) REVERT: pA 120 GLU cc_start: 0.9438 (pm20) cc_final: 0.9185 (pm20) outliers start: 0 outliers final: 0 residues processed: 1427 average time/residue: 0.4564 time to fit residues: 975.4033 Evaluate side-chains 1159 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1159 time to evaluate : 2.936 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 8 optimal weight: 10.0000 chunk 124 optimal weight: 9.9990 chunk 113 optimal weight: 0.7980 chunk 149 optimal weight: 0.9980 chunk 26 optimal weight: 3.9990 chunk 65 optimal weight: 4.9990 chunk 164 optimal weight: 9.9990 chunk 55 optimal weight: 7.9990 chunk 30 optimal weight: 9.9990 chunk 170 optimal weight: 0.9980 chunk 186 optimal weight: 7.9990 overall best weight: 2.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 101 GLN SA 101 GLN ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dA 101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3011 r_free = 0.3011 target = 0.045463 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2628 r_free = 0.2628 target = 0.030476 restraints weight = 100342.134| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.2682 r_free = 0.2682 target = 0.032076 restraints weight = 55709.390| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2718 r_free = 0.2718 target = 0.033201 restraints weight = 37609.353| |-----------------------------------------------------------------------------| r_work (final): 0.2687 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8697 moved from start: 0.5663 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 23504 Z= 0.171 Angle : 0.733 10.583 31512 Z= 0.419 Chirality : 0.041 0.172 3848 Planarity : 0.002 0.022 3952 Dihedral : 4.439 53.924 3120 Min Nonbonded Distance : 2.309 Molprobity Statistics. All-atom Clashscore : 12.31 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 0.41 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.56 (0.14), residues: 2808 helix: 2.35 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISTA 122 TYR 0.052 0.002 TYR N 15 Details of bonding type rmsd hydrogen bonds : bond 0.03650 ( 2496) hydrogen bonds : angle 4.53917 ( 7488) covalent geometry : bond 0.00381 (23504) covalent geometry : angle 0.73263 (31512) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1436 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1436 time to evaluate : 2.767 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.9609 (tp30) cc_final: 0.9291 (tm-30) REVERT: 0 106 LYS cc_start: 0.9517 (ptpp) cc_final: 0.9260 (ptpp) REVERT: 0 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9486 (mtpp) REVERT: 0 117 LYS cc_start: 0.9820 (mttm) cc_final: 0.9338 (mmmm) REVERT: 0 119 LEU cc_start: 0.9482 (mt) cc_final: 0.9183 (mt) REVERT: 0 120 GLU cc_start: 0.9415 (pt0) cc_final: 0.9093 (pp20) REVERT: 0 126 LEU cc_start: 0.8789 (mt) cc_final: 0.8568 (mt) REVERT: B 10 GLU cc_start: 0.9519 (mm-30) cc_final: 0.8805 (mm-30) REVERT: B 13 LYS cc_start: 0.9660 (mtpp) cc_final: 0.9300 (mtmm) REVERT: B 20 GLU cc_start: 0.9425 (tm-30) cc_final: 0.9130 (tm-30) REVERT: B 24 GLU cc_start: 0.9370 (tp30) cc_final: 0.8947 (tm-30) REVERT: B 25 ILE cc_start: 0.9345 (mt) cc_final: 0.9111 (mt) REVERT: 1 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9491 (mmmm) REVERT: 1 119 LEU cc_start: 0.9388 (mt) cc_final: 0.9045 (mt) REVERT: 1 120 GLU cc_start: 0.9439 (pm20) cc_final: 0.9219 (pm20) REVERT: C 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9388 (mtmm) REVERT: C 24 GLU cc_start: 0.9308 (tm-30) cc_final: 0.8967 (tm-30) REVERT: 2 113 LYS cc_start: 0.9725 (mttt) cc_final: 0.9396 (mtmm) REVERT: 2 119 LEU cc_start: 0.9462 (mt) cc_final: 0.9109 (mt) REVERT: D 13 LYS cc_start: 0.9675 (mtpp) cc_final: 0.9206 (mtmm) REVERT: 3 113 LYS cc_start: 0.9666 (mttt) cc_final: 0.9406 (mtpp) REVERT: 3 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9292 (mt) REVERT: 3 120 GLU cc_start: 0.9464 (pm20) cc_final: 0.9201 (pm20) REVERT: E 6 LYS cc_start: 0.9550 (mttt) cc_final: 0.9277 (mttt) REVERT: E 13 LYS cc_start: 0.9711 (mtpp) cc_final: 0.9374 (mtmm) REVERT: E 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9114 (tm-30) REVERT: E 27 LYS cc_start: 0.9397 (tttt) cc_final: 0.9121 (ptmm) REVERT: 4 110 GLU cc_start: 0.9693 (tt0) cc_final: 0.9237 (mt-10) REVERT: 4 113 LYS cc_start: 0.9722 (mttt) cc_final: 0.9394 (mtmm) REVERT: 4 117 LYS cc_start: 0.9726 (mmtp) cc_final: 0.9490 (mmmm) REVERT: 4 119 LEU cc_start: 0.9601 (mt) cc_final: 0.9368 (mt) REVERT: F 10 GLU cc_start: 0.9552 (mm-30) cc_final: 0.8853 (mm-30) REVERT: F 13 LYS cc_start: 0.9672 (mtpp) cc_final: 0.9277 (mtmm) REVERT: F 19 LEU cc_start: 0.9514 (mm) cc_final: 0.9249 (mm) REVERT: F 27 LYS cc_start: 0.9310 (tttt) cc_final: 0.9092 (ptmm) REVERT: 5 110 GLU cc_start: 0.9652 (mt-10) cc_final: 0.9105 (mt-10) REVERT: 5 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9404 (mtmm) REVERT: 5 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9523 (mmmm) REVERT: 5 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9154 (mt) REVERT: G 20 GLU cc_start: 0.9373 (tm-30) cc_final: 0.9154 (tm-30) REVERT: G 24 GLU cc_start: 0.9405 (tp30) cc_final: 0.8952 (tm-30) REVERT: G 26 LEU cc_start: 0.9485 (mm) cc_final: 0.9271 (mm) REVERT: G 27 LYS cc_start: 0.9495 (ttpp) cc_final: 0.9215 (ttpp) REVERT: 6 113 LYS cc_start: 0.9656 (mtpp) cc_final: 0.9212 (mtmm) REVERT: 6 117 LYS cc_start: 0.9601 (mmtp) cc_final: 0.9258 (mmmm) REVERT: 6 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9301 (mt) REVERT: H 13 LYS cc_start: 0.9673 (mtpt) cc_final: 0.9405 (mtmm) REVERT: 7 117 LYS cc_start: 0.9743 (mmtp) cc_final: 0.9466 (mmmm) REVERT: 7 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9269 (mt) REVERT: 7 120 GLU cc_start: 0.9423 (pt0) cc_final: 0.9207 (pt0) REVERT: I 6 LYS cc_start: 0.9650 (mttm) cc_final: 0.8970 (mtmm) REVERT: I 10 GLU cc_start: 0.9477 (tp30) cc_final: 0.8978 (mm-30) REVERT: I 15 TYR cc_start: 0.9513 (t80) cc_final: 0.9283 (t80) REVERT: I 20 GLU cc_start: 0.9407 (tm-30) cc_final: 0.9049 (tm-30) REVERT: I 24 GLU cc_start: 0.9462 (tp30) cc_final: 0.8937 (tm-30) REVERT: 8 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9354 (mmmm) REVERT: 8 119 LEU cc_start: 0.9471 (mt) cc_final: 0.9108 (mt) REVERT: 8 120 GLU cc_start: 0.9480 (pm20) cc_final: 0.9191 (pm20) REVERT: J 20 GLU cc_start: 0.9358 (tm-30) cc_final: 0.9022 (tm-30) REVERT: J 24 GLU cc_start: 0.9435 (tp30) cc_final: 0.8923 (tm-30) REVERT: 9 117 LYS cc_start: 0.9671 (mttm) cc_final: 0.9350 (mmmm) REVERT: 9 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9279 (mt) REVERT: K 13 LYS cc_start: 0.9644 (mtpt) cc_final: 0.9332 (mtmm) REVERT: K 19 LEU cc_start: 0.9561 (mm) cc_final: 0.9307 (mm) REVERT: K 20 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9131 (tm-30) REVERT: AA 106 LYS cc_start: 0.9578 (ptpt) cc_final: 0.9330 (ptpp) REVERT: AA 110 GLU cc_start: 0.9640 (tt0) cc_final: 0.9243 (mt-10) REVERT: AA 117 LYS cc_start: 0.9825 (mttm) cc_final: 0.9558 (mmmm) REVERT: AA 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9270 (mt) REVERT: AA 120 GLU cc_start: 0.9515 (pt0) cc_final: 0.9263 (pt0) REVERT: L 8 ASP cc_start: 0.9756 (m-30) cc_final: 0.9552 (m-30) REVERT: L 10 GLU cc_start: 0.9591 (tp30) cc_final: 0.9054 (mm-30) REVERT: L 24 GLU cc_start: 0.9497 (tp30) cc_final: 0.9039 (tm-30) REVERT: L 27 LYS cc_start: 0.9593 (tttt) cc_final: 0.9226 (ptmm) REVERT: BA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9500 (mmmm) REVERT: BA 119 LEU cc_start: 0.9414 (mt) cc_final: 0.9131 (mt) REVERT: BA 120 GLU cc_start: 0.9416 (pm20) cc_final: 0.9200 (pm20) REVERT: M 13 LYS cc_start: 0.9651 (mtpp) cc_final: 0.9350 (mtmm) REVERT: M 24 GLU cc_start: 0.9263 (tm-30) cc_final: 0.8916 (tm-30) REVERT: CA 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9358 (mtmm) REVERT: CA 117 LYS cc_start: 0.9820 (mttm) cc_final: 0.9494 (mmmm) REVERT: CA 119 LEU cc_start: 0.9519 (mt) cc_final: 0.9263 (mt) REVERT: N 13 LYS cc_start: 0.9704 (mtpp) cc_final: 0.9380 (mtmm) REVERT: DA 113 LYS cc_start: 0.9548 (mtpp) cc_final: 0.9016 (mtmm) REVERT: DA 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9344 (mmmm) REVERT: DA 119 LEU cc_start: 0.9604 (mt) cc_final: 0.9389 (mt) REVERT: DA 120 GLU cc_start: 0.9339 (pt0) cc_final: 0.9071 (pt0) REVERT: O 13 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9245 (mtmm) REVERT: O 26 LEU cc_start: 0.9516 (mm) cc_final: 0.9206 (mm) REVERT: EA 106 LYS cc_start: 0.9538 (ptpp) cc_final: 0.9244 (ptpp) REVERT: EA 117 LYS cc_start: 0.9690 (mmtp) cc_final: 0.9430 (mmmm) REVERT: EA 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9269 (mt) REVERT: P 13 LYS cc_start: 0.9651 (mtpp) cc_final: 0.9301 (mtmm) REVERT: P 19 LEU cc_start: 0.9663 (mm) cc_final: 0.9419 (mm) REVERT: FA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9445 (mtpp) REVERT: FA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9466 (mmmm) REVERT: FA 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9178 (mt) REVERT: FA 120 GLU cc_start: 0.9445 (pm20) cc_final: 0.9143 (pm20) REVERT: FA 124 GLU cc_start: 0.9151 (pp20) cc_final: 0.8693 (pp20) REVERT: Q 20 GLU cc_start: 0.9378 (tm-30) cc_final: 0.9095 (tm-30) REVERT: Q 24 GLU cc_start: 0.9408 (tp30) cc_final: 0.8854 (tm-30) REVERT: Q 27 LYS cc_start: 0.9382 (ttpp) cc_final: 0.9151 (ttpt) REVERT: GA 106 LYS cc_start: 0.9413 (ptpp) cc_final: 0.9200 (ptpp) REVERT: GA 113 LYS cc_start: 0.9608 (mttt) cc_final: 0.9397 (mtpp) REVERT: GA 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9420 (mmmm) REVERT: GA 119 LEU cc_start: 0.9539 (mt) cc_final: 0.9289 (mt) REVERT: GA 120 GLU cc_start: 0.9438 (pt0) cc_final: 0.9103 (pt0) REVERT: HA 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9503 (mmmm) REVERT: HA 119 LEU cc_start: 0.9365 (mt) cc_final: 0.8998 (mt) REVERT: HA 120 GLU cc_start: 0.9468 (pm20) cc_final: 0.9223 (pm20) REVERT: S 13 LYS cc_start: 0.9666 (mtpt) cc_final: 0.9390 (mtmm) REVERT: S 20 GLU cc_start: 0.9258 (tm-30) cc_final: 0.9010 (tm-30) REVERT: IA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9471 (mmmm) REVERT: IA 119 LEU cc_start: 0.9424 (mt) cc_final: 0.9062 (mt) REVERT: IA 120 GLU cc_start: 0.9421 (pm20) cc_final: 0.9146 (pm20) REVERT: T 6 LYS cc_start: 0.9603 (mtmt) cc_final: 0.8864 (mtmm) REVERT: T 10 GLU cc_start: 0.9588 (tp30) cc_final: 0.9057 (mm-30) REVERT: T 20 GLU cc_start: 0.9336 (tm-30) cc_final: 0.9085 (tm-30) REVERT: T 26 LEU cc_start: 0.9454 (mm) cc_final: 0.9170 (mm) REVERT: JA 113 LYS cc_start: 0.9695 (mttt) cc_final: 0.9454 (mtpp) REVERT: JA 117 LYS cc_start: 0.9767 (mmtp) cc_final: 0.9563 (mmmm) REVERT: JA 126 LEU cc_start: 0.8764 (mt) cc_final: 0.8527 (mt) REVERT: U 13 LYS cc_start: 0.9636 (mtpp) cc_final: 0.9309 (mtmm) REVERT: U 19 LEU cc_start: 0.9639 (mm) cc_final: 0.9296 (mm) REVERT: KA 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9392 (mtmm) REVERT: KA 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9301 (mt) REVERT: V 6 LYS cc_start: 0.9619 (mttt) cc_final: 0.8984 (mtmm) REVERT: V 10 GLU cc_start: 0.9531 (tp30) cc_final: 0.8721 (mm-30) REVERT: V 13 LYS cc_start: 0.9667 (mtpp) cc_final: 0.9245 (mtmm) REVERT: V 24 GLU cc_start: 0.9508 (tp30) cc_final: 0.8985 (tm-30) REVERT: V 27 LYS cc_start: 0.9532 (tttt) cc_final: 0.9241 (ptmm) REVERT: LA 110 GLU cc_start: 0.9658 (tt0) cc_final: 0.9422 (mt-10) REVERT: LA 117 LYS cc_start: 0.9803 (mttm) cc_final: 0.9576 (mmmm) REVERT: W 24 GLU cc_start: 0.9293 (tp30) cc_final: 0.9068 (tm-30) REVERT: MA 113 LYS cc_start: 0.9615 (mttt) cc_final: 0.9355 (mtmm) REVERT: MA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9450 (mmmm) REVERT: MA 119 LEU cc_start: 0.9557 (mt) cc_final: 0.9255 (mt) REVERT: MA 120 GLU cc_start: 0.9392 (pt0) cc_final: 0.9021 (pt0) REVERT: X 13 LYS cc_start: 0.9571 (mtpp) cc_final: 0.9219 (mtmm) REVERT: X 24 GLU cc_start: 0.9688 (tp30) cc_final: 0.9337 (tm-30) REVERT: NA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9540 (mmmm) REVERT: NA 119 LEU cc_start: 0.9411 (mt) cc_final: 0.9043 (mt) REVERT: NA 120 GLU cc_start: 0.9373 (pm20) cc_final: 0.9144 (pm20) REVERT: NA 127 LYS cc_start: 0.8913 (ptpp) cc_final: 0.8682 (ptpp) REVERT: Y 20 GLU cc_start: 0.9423 (tm-30) cc_final: 0.9166 (tm-30) REVERT: Y 24 GLU cc_start: 0.9526 (tp30) cc_final: 0.9064 (tm-30) REVERT: OA 119 LEU cc_start: 0.9465 (mt) cc_final: 0.9174 (mt) REVERT: Z 13 LYS cc_start: 0.9630 (mtpt) cc_final: 0.9298 (mtmm) REVERT: Z 19 LEU cc_start: 0.9611 (mm) cc_final: 0.9343 (mm) REVERT: Z 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9233 (tm-30) REVERT: PA 110 GLU cc_start: 0.9641 (tt0) cc_final: 0.9154 (mt-10) REVERT: PA 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9343 (mtmm) REVERT: PA 117 LYS cc_start: 0.9697 (mmtp) cc_final: 0.9469 (mmmm) REVERT: PA 119 LEU cc_start: 0.9539 (mt) cc_final: 0.9276 (mt) REVERT: a 24 GLU cc_start: 0.9354 (tp30) cc_final: 0.8978 (tm-30) REVERT: QA 110 GLU cc_start: 0.9739 (mt-10) cc_final: 0.9348 (mt-10) REVERT: QA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9449 (mmmm) REVERT: QA 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9202 (mt) REVERT: QA 120 GLU cc_start: 0.9440 (pm20) cc_final: 0.9163 (pm20) REVERT: b 20 GLU cc_start: 0.9402 (tm-30) cc_final: 0.9086 (tm-30) REVERT: b 24 GLU cc_start: 0.9498 (tp30) cc_final: 0.9192 (tm-30) REVERT: RA 117 LYS cc_start: 0.9750 (mmmm) cc_final: 0.9474 (mmmm) REVERT: RA 119 LEU cc_start: 0.9408 (mt) cc_final: 0.9063 (mt) REVERT: RA 124 GLU cc_start: 0.9458 (pp20) cc_final: 0.9209 (pp20) REVERT: c 13 LYS cc_start: 0.9629 (mtpp) cc_final: 0.9265 (mtmm) REVERT: c 19 LEU cc_start: 0.9607 (mm) cc_final: 0.9304 (mm) REVERT: c 24 GLU cc_start: 0.9457 (tp30) cc_final: 0.9036 (tm-30) REVERT: c 27 LYS cc_start: 0.9483 (tttt) cc_final: 0.9206 (ttpp) REVERT: SA 117 LYS cc_start: 0.9815 (mttm) cc_final: 0.9439 (mmmm) REVERT: d 8 ASP cc_start: 0.9723 (m-30) cc_final: 0.9496 (m-30) REVERT: d 24 GLU cc_start: 0.9493 (tp30) cc_final: 0.9038 (tm-30) REVERT: TA 106 LYS cc_start: 0.9464 (ptpp) cc_final: 0.9244 (ptpp) REVERT: TA 113 LYS cc_start: 0.9673 (mttt) cc_final: 0.9435 (mtpp) REVERT: TA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9419 (mmmm) REVERT: TA 119 LEU cc_start: 0.9392 (mt) cc_final: 0.8980 (mt) REVERT: TA 120 GLU cc_start: 0.9416 (pm20) cc_final: 0.9043 (pm20) REVERT: e 8 ASP cc_start: 0.9716 (m-30) cc_final: 0.9462 (m-30) REVERT: e 19 LEU cc_start: 0.9496 (mm) cc_final: 0.9203 (mm) REVERT: e 24 GLU cc_start: 0.9344 (tm-30) cc_final: 0.8838 (tm-30) REVERT: UA 113 LYS cc_start: 0.9711 (mtpp) cc_final: 0.9278 (mtmm) REVERT: UA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9482 (mmmm) REVERT: UA 119 LEU cc_start: 0.9336 (mt) cc_final: 0.8942 (mt) REVERT: UA 120 GLU cc_start: 0.9372 (pm20) cc_final: 0.9128 (pm20) REVERT: f 19 LEU cc_start: 0.9567 (mm) cc_final: 0.9341 (mm) REVERT: f 24 GLU cc_start: 0.9590 (tp30) cc_final: 0.9237 (tm-30) REVERT: VA 113 LYS cc_start: 0.9662 (mttt) cc_final: 0.9298 (mtmm) REVERT: VA 117 LYS cc_start: 0.9764 (mmtp) cc_final: 0.9304 (mmmm) REVERT: VA 120 GLU cc_start: 0.9571 (mt-10) cc_final: 0.9198 (mt-10) REVERT: g 6 LYS cc_start: 0.9533 (mttt) cc_final: 0.8895 (mtmm) REVERT: g 8 ASP cc_start: 0.9714 (m-30) cc_final: 0.9427 (m-30) REVERT: g 10 GLU cc_start: 0.9523 (tp30) cc_final: 0.8973 (mm-30) REVERT: g 15 TYR cc_start: 0.9555 (t80) cc_final: 0.9350 (t80) REVERT: g 24 GLU cc_start: 0.9368 (tp30) cc_final: 0.9024 (tm-30) REVERT: g 29 GLN cc_start: 0.8622 (mt0) cc_final: 0.8239 (tp-100) REVERT: WA 106 LYS cc_start: 0.9460 (ptpp) cc_final: 0.9178 (ptpp) REVERT: WA 117 LYS cc_start: 0.9705 (mttm) cc_final: 0.9290 (mmmm) REVERT: WA 119 LEU cc_start: 0.9524 (mt) cc_final: 0.9255 (mt) REVERT: WA 120 GLU cc_start: 0.9392 (pt0) cc_final: 0.8867 (pt0) REVERT: h 13 LYS cc_start: 0.9673 (mtpp) cc_final: 0.9368 (mtmm) REVERT: XA 106 LYS cc_start: 0.9518 (ptpt) cc_final: 0.9201 (ptpp) REVERT: XA 110 GLU cc_start: 0.9622 (tt0) cc_final: 0.9298 (mt-10) REVERT: XA 117 LYS cc_start: 0.9739 (mmtp) cc_final: 0.9511 (mmmm) REVERT: XA 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9206 (mt) REVERT: i 20 GLU cc_start: 0.9334 (tm-30) cc_final: 0.9130 (tm-30) REVERT: i 24 GLU cc_start: 0.9467 (tp30) cc_final: 0.8953 (tm-30) REVERT: YA 119 LEU cc_start: 0.9578 (mt) cc_final: 0.9300 (mt) REVERT: j 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9062 (tm-30) REVERT: j 24 GLU cc_start: 0.9539 (tp30) cc_final: 0.9212 (tm-30) REVERT: ZA 106 LYS cc_start: 0.9543 (ptpp) cc_final: 0.9234 (ptpp) REVERT: ZA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9391 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9566 (mt) cc_final: 0.9306 (mt) REVERT: ZA 120 GLU cc_start: 0.9525 (pt0) cc_final: 0.9194 (pt0) REVERT: ZA 126 LEU cc_start: 0.8960 (mt) cc_final: 0.8715 (mt) REVERT: k 6 LYS cc_start: 0.9301 (mtmm) cc_final: 0.8958 (mtmm) REVERT: k 10 GLU cc_start: 0.9556 (tp30) cc_final: 0.9216 (mm-30) REVERT: k 13 LYS cc_start: 0.9763 (mtpp) cc_final: 0.9447 (mtmm) REVERT: k 24 GLU cc_start: 0.9621 (tp30) cc_final: 0.9285 (tm-30) REVERT: aA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9060 (tp30) REVERT: aA 113 LYS cc_start: 0.9725 (mttt) cc_final: 0.9490 (mtpp) REVERT: aA 117 LYS cc_start: 0.9801 (mttm) cc_final: 0.9586 (mmmm) REVERT: aA 126 LEU cc_start: 0.8939 (mt) cc_final: 0.8727 (mt) REVERT: l 10 GLU cc_start: 0.9522 (tp30) cc_final: 0.8964 (mm-30) REVERT: l 24 GLU cc_start: 0.9487 (mm-30) cc_final: 0.9173 (tm-30) REVERT: bA 106 LYS cc_start: 0.9369 (ptpp) cc_final: 0.9113 (ptpp) REVERT: bA 110 GLU cc_start: 0.9416 (mt-10) cc_final: 0.9195 (mt-10) REVERT: bA 117 LYS cc_start: 0.9768 (mmtp) cc_final: 0.9286 (mmmm) REVERT: bA 119 LEU cc_start: 0.9478 (mt) cc_final: 0.9165 (mt) REVERT: bA 120 GLU cc_start: 0.9427 (pt0) cc_final: 0.9136 (pp20) REVERT: m 13 LYS cc_start: 0.9668 (mtpt) cc_final: 0.9366 (mtmm) REVERT: m 19 LEU cc_start: 0.9491 (mm) cc_final: 0.9169 (mm) REVERT: m 20 GLU cc_start: 0.9011 (pp20) cc_final: 0.8743 (pp20) REVERT: cA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9467 (mmmm) REVERT: cA 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9182 (mt) REVERT: cA 120 GLU cc_start: 0.9382 (pt0) cc_final: 0.9152 (pt0) REVERT: n 15 TYR cc_start: 0.9608 (t80) cc_final: 0.9397 (t80) REVERT: n 26 LEU cc_start: 0.9498 (mm) cc_final: 0.9210 (mm) REVERT: dA 110 GLU cc_start: 0.9656 (mt-10) cc_final: 0.9320 (mt-10) REVERT: dA 117 LYS cc_start: 0.9812 (mmtp) cc_final: 0.9475 (mmmm) REVERT: dA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9341 (mt) REVERT: dA 124 GLU cc_start: 0.9256 (pp20) cc_final: 0.9055 (pp20) REVERT: o 10 GLU cc_start: 0.9539 (mm-30) cc_final: 0.8794 (mm-30) REVERT: eA 117 LYS cc_start: 0.9633 (mmmm) cc_final: 0.9267 (mmmm) REVERT: eA 119 LEU cc_start: 0.9528 (mt) cc_final: 0.9238 (mt) REVERT: p 24 GLU cc_start: 0.9650 (tp30) cc_final: 0.9134 (tm-30) REVERT: p 27 LYS cc_start: 0.9599 (tttt) cc_final: 0.9365 (ptmm) REVERT: fA 106 LYS cc_start: 0.9452 (ptpp) cc_final: 0.9070 (ptpp) REVERT: fA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9292 (mp0) REVERT: fA 113 LYS cc_start: 0.9643 (mttt) cc_final: 0.9409 (mtmm) REVERT: fA 117 LYS cc_start: 0.9763 (mmtp) cc_final: 0.9374 (mmmm) REVERT: fA 119 LEU cc_start: 0.9567 (mt) cc_final: 0.9332 (mt) REVERT: fA 120 GLU cc_start: 0.9370 (pt0) cc_final: 0.9108 (pp20) REVERT: q 8 ASP cc_start: 0.9744 (m-30) cc_final: 0.9519 (m-30) REVERT: q 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9093 (tm-30) REVERT: q 24 GLU cc_start: 0.9449 (tp30) cc_final: 0.9025 (tm-30) REVERT: gA 117 LYS cc_start: 0.9738 (mmmm) cc_final: 0.9496 (mmmm) REVERT: gA 119 LEU cc_start: 0.9269 (mt) cc_final: 0.8900 (mt) REVERT: gA 120 GLU cc_start: 0.9449 (pm20) cc_final: 0.9203 (pm20) REVERT: r 10 GLU cc_start: 0.9565 (mm-30) cc_final: 0.9070 (mm-30) REVERT: hA 106 LYS cc_start: 0.9297 (ptpp) cc_final: 0.9091 (ptpp) REVERT: hA 113 LYS cc_start: 0.9634 (mttt) cc_final: 0.9268 (mtmm) REVERT: hA 117 LYS cc_start: 0.9683 (mmtp) cc_final: 0.9407 (mmmm) REVERT: hA 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9176 (mt) REVERT: s 6 LYS cc_start: 0.9589 (mttt) cc_final: 0.9380 (mtmm) REVERT: s 20 GLU cc_start: 0.9231 (tm-30) cc_final: 0.8994 (tm-30) REVERT: iA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9535 (mmmm) REVERT: iA 119 LEU cc_start: 0.9217 (mt) cc_final: 0.8817 (mt) REVERT: t 13 LYS cc_start: 0.9740 (mtpt) cc_final: 0.9446 (mtmm) REVERT: t 20 GLU cc_start: 0.9332 (tm-30) cc_final: 0.9006 (tm-30) REVERT: t 24 GLU cc_start: 0.9443 (tp30) cc_final: 0.9006 (tm-30) REVERT: t 25 ILE cc_start: 0.9443 (mt) cc_final: 0.9201 (mt) REVERT: jA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9473 (mmmm) REVERT: jA 119 LEU cc_start: 0.9490 (mt) cc_final: 0.9101 (mt) REVERT: jA 120 GLU cc_start: 0.9475 (pm20) cc_final: 0.9230 (pm20) REVERT: u 13 LYS cc_start: 0.9630 (mtpp) cc_final: 0.9323 (mtmm) REVERT: kA 117 LYS cc_start: 0.9670 (mmmm) cc_final: 0.9468 (mmmm) REVERT: kA 119 LEU cc_start: 0.9566 (mt) cc_final: 0.9322 (mt) REVERT: v 10 GLU cc_start: 0.9589 (tp30) cc_final: 0.8991 (mm-30) REVERT: v 24 GLU cc_start: 0.9477 (tp30) cc_final: 0.9185 (tm-30) REVERT: lA 113 LYS cc_start: 0.9695 (mttt) cc_final: 0.9412 (mtpp) REVERT: lA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9494 (mmmm) REVERT: lA 119 LEU cc_start: 0.9521 (mt) cc_final: 0.9156 (mt) REVERT: lA 120 GLU cc_start: 0.9472 (pm20) cc_final: 0.9247 (pm20) REVERT: w 10 GLU cc_start: 0.9586 (mm-30) cc_final: 0.8906 (mm-30) REVERT: w 13 LYS cc_start: 0.9671 (mtpp) cc_final: 0.9249 (mtmm) REVERT: mA 106 LYS cc_start: 0.9533 (ptpp) cc_final: 0.9247 (ptpp) REVERT: mA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9408 (mmmm) REVERT: x 10 GLU cc_start: 0.9565 (mm-30) cc_final: 0.8963 (mm-30) REVERT: x 19 LEU cc_start: 0.9714 (mm) cc_final: 0.9488 (mm) REVERT: x 24 GLU cc_start: 0.9563 (tp30) cc_final: 0.9115 (tm-30) REVERT: nA 106 LYS cc_start: 0.9614 (ptpt) cc_final: 0.9390 (ptpp) REVERT: nA 110 GLU cc_start: 0.9659 (tt0) cc_final: 0.9215 (mt-10) REVERT: nA 113 LYS cc_start: 0.9655 (mttt) cc_final: 0.9376 (mtmm) REVERT: nA 119 LEU cc_start: 0.9488 (mt) cc_final: 0.9238 (mt) REVERT: y 10 GLU cc_start: 0.9625 (tp30) cc_final: 0.8942 (mm-30) REVERT: y 24 GLU cc_start: 0.9519 (tp30) cc_final: 0.9254 (tm-30) REVERT: oA 106 LYS cc_start: 0.9539 (ptpp) cc_final: 0.9332 (ptpp) REVERT: oA 113 LYS cc_start: 0.9740 (mttt) cc_final: 0.9510 (mtpp) REVERT: oA 117 LYS cc_start: 0.9801 (mmtp) cc_final: 0.9592 (mmmm) REVERT: z 13 LYS cc_start: 0.9658 (mtpt) cc_final: 0.9414 (mtmm) REVERT: z 24 GLU cc_start: 0.9618 (tp30) cc_final: 0.9219 (tm-30) REVERT: pA 110 GLU cc_start: 0.9688 (tt0) cc_final: 0.9303 (mt-10) REVERT: pA 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9420 (mmmm) REVERT: pA 119 LEU cc_start: 0.9483 (mt) cc_final: 0.9140 (mt) REVERT: pA 120 GLU cc_start: 0.9414 (pm20) cc_final: 0.9165 (pm20) outliers start: 0 outliers final: 0 residues processed: 1436 average time/residue: 0.4159 time to fit residues: 894.5041 Evaluate side-chains 1187 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1187 time to evaluate : 2.514 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 157 optimal weight: 0.9990 chunk 126 optimal weight: 3.9990 chunk 129 optimal weight: 2.9990 chunk 135 optimal weight: 8.9990 chunk 107 optimal weight: 9.9990 chunk 110 optimal weight: 6.9990 chunk 22 optimal weight: 10.0000 chunk 114 optimal weight: 0.9990 chunk 25 optimal weight: 2.9990 chunk 190 optimal weight: 9.9990 chunk 131 optimal weight: 6.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 0 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3004 r_free = 0.3004 target = 0.044842 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2603 r_free = 0.2603 target = 0.029620 restraints weight = 103020.845| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.2657 r_free = 0.2657 target = 0.031178 restraints weight = 56958.394| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2693 r_free = 0.2693 target = 0.032267 restraints weight = 38299.130| |-----------------------------------------------------------------------------| r_work (final): 0.2713 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8676 moved from start: 0.5732 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 23504 Z= 0.175 Angle : 0.758 10.555 31512 Z= 0.432 Chirality : 0.041 0.162 3848 Planarity : 0.002 0.019 3952 Dihedral : 4.640 67.454 3120 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 13.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.11 % Favored : 99.89 % Rotamer: Outliers : 0.00 % Allowed : 0.32 % Favored : 99.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.44 (0.14), residues: 2808 helix: 2.27 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISaA 122 TYR 0.046 0.002 TYR G 15 Details of bonding type rmsd hydrogen bonds : bond 0.03699 ( 2496) hydrogen bonds : angle 4.57883 ( 7488) covalent geometry : bond 0.00387 (23504) covalent geometry : angle 0.75765 (31512) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1433 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1433 time to evaluate : 2.839 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 LYS cc_start: 0.9716 (mtpp) cc_final: 0.9473 (mtpp) REVERT: A 24 GLU cc_start: 0.9642 (tp30) cc_final: 0.9351 (tm-30) REVERT: 0 110 GLU cc_start: 0.9724 (mt-10) cc_final: 0.9423 (mt-10) REVERT: 0 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9459 (mtpp) REVERT: 0 117 LYS cc_start: 0.9815 (mttm) cc_final: 0.9494 (mmmm) REVERT: 0 119 LEU cc_start: 0.9476 (mt) cc_final: 0.9235 (mt) REVERT: 0 120 GLU cc_start: 0.9401 (pt0) cc_final: 0.9076 (pt0) REVERT: 0 126 LEU cc_start: 0.8748 (mt) cc_final: 0.8497 (mt) REVERT: B 10 GLU cc_start: 0.9550 (mm-30) cc_final: 0.8626 (mm-30) REVERT: B 13 LYS cc_start: 0.9611 (mtpp) cc_final: 0.8988 (mtmm) REVERT: B 20 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9100 (tm-30) REVERT: B 24 GLU cc_start: 0.9312 (tp30) cc_final: 0.8882 (tm-30) REVERT: B 25 ILE cc_start: 0.9310 (mt) cc_final: 0.9080 (mt) REVERT: 1 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9487 (mmmm) REVERT: 1 119 LEU cc_start: 0.9365 (mt) cc_final: 0.9011 (mt) REVERT: C 13 LYS cc_start: 0.9664 (mtpt) cc_final: 0.9373 (mtmm) REVERT: C 24 GLU cc_start: 0.9255 (tm-30) cc_final: 0.8891 (tm-30) REVERT: 2 113 LYS cc_start: 0.9710 (mttt) cc_final: 0.9384 (mtmm) REVERT: 2 117 LYS cc_start: 0.9792 (mmtp) cc_final: 0.9512 (mmmm) REVERT: 2 119 LEU cc_start: 0.9408 (mt) cc_final: 0.9122 (mt) REVERT: D 13 LYS cc_start: 0.9665 (mtpp) cc_final: 0.9219 (mtmm) REVERT: D 24 GLU cc_start: 0.9596 (tp30) cc_final: 0.9273 (tp30) REVERT: 3 113 LYS cc_start: 0.9645 (mttt) cc_final: 0.9396 (mtpp) REVERT: 3 117 LYS cc_start: 0.9662 (mmtp) cc_final: 0.9439 (mmmm) REVERT: 3 119 LEU cc_start: 0.9545 (mt) cc_final: 0.9225 (mt) REVERT: E 6 LYS cc_start: 0.9538 (mttt) cc_final: 0.9258 (mttt) REVERT: E 13 LYS cc_start: 0.9712 (mtpp) cc_final: 0.9387 (mtmm) REVERT: E 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.9074 (tm-30) REVERT: E 27 LYS cc_start: 0.9393 (tttt) cc_final: 0.9184 (ptmm) REVERT: 4 106 LYS cc_start: 0.9461 (ptpp) cc_final: 0.9220 (ptpp) REVERT: 4 110 GLU cc_start: 0.9703 (tt0) cc_final: 0.9286 (mt-10) REVERT: 4 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9315 (mtmm) REVERT: 4 117 LYS cc_start: 0.9719 (mmtp) cc_final: 0.9490 (mmmm) REVERT: 4 119 LEU cc_start: 0.9563 (mt) cc_final: 0.9306 (mt) REVERT: F 13 LYS cc_start: 0.9672 (mtpp) cc_final: 0.9251 (mtmm) REVERT: F 19 LEU cc_start: 0.9481 (mm) cc_final: 0.9201 (mm) REVERT: F 24 GLU cc_start: 0.9322 (tm-30) cc_final: 0.9067 (tm-30) REVERT: F 27 LYS cc_start: 0.9287 (tttt) cc_final: 0.8860 (ttpp) REVERT: 5 110 GLU cc_start: 0.9649 (mt-10) cc_final: 0.9157 (mt-10) REVERT: 5 113 LYS cc_start: 0.9709 (mttt) cc_final: 0.9434 (mtmm) REVERT: 5 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9549 (mmmm) REVERT: 5 119 LEU cc_start: 0.9396 (mt) cc_final: 0.9087 (mt) REVERT: G 20 GLU cc_start: 0.9340 (tm-30) cc_final: 0.9123 (tm-30) REVERT: G 24 GLU cc_start: 0.9423 (tp30) cc_final: 0.8977 (tm-30) REVERT: G 26 LEU cc_start: 0.9514 (mm) cc_final: 0.9259 (mm) REVERT: 6 113 LYS cc_start: 0.9638 (mtpp) cc_final: 0.9175 (mtmm) REVERT: 6 117 LYS cc_start: 0.9581 (mmtp) cc_final: 0.9376 (mmmm) REVERT: 6 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9226 (mt) REVERT: H 13 LYS cc_start: 0.9679 (mtpt) cc_final: 0.9407 (mtmm) REVERT: 7 117 LYS cc_start: 0.9732 (mmtp) cc_final: 0.9454 (mmmm) REVERT: 7 119 LEU cc_start: 0.9458 (mt) cc_final: 0.9192 (mt) REVERT: 7 120 GLU cc_start: 0.9420 (pt0) cc_final: 0.9201 (pt0) REVERT: I 10 GLU cc_start: 0.9476 (tp30) cc_final: 0.8961 (mm-30) REVERT: I 15 TYR cc_start: 0.9527 (t80) cc_final: 0.9313 (t80) REVERT: I 20 GLU cc_start: 0.9417 (tm-30) cc_final: 0.9061 (tm-30) REVERT: I 24 GLU cc_start: 0.9464 (tp30) cc_final: 0.8957 (tm-30) REVERT: 8 117 LYS cc_start: 0.9740 (mttm) cc_final: 0.9341 (mmmm) REVERT: 8 119 LEU cc_start: 0.9446 (mt) cc_final: 0.9093 (mt) REVERT: 8 120 GLU cc_start: 0.9459 (pm20) cc_final: 0.9163 (pm20) REVERT: J 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9049 (tm-30) REVERT: J 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9129 (tm-30) REVERT: 9 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9419 (mmmm) REVERT: 9 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9239 (mt) REVERT: 9 125 ILE cc_start: 0.9534 (mm) cc_final: 0.9323 (pt) REVERT: K 13 LYS cc_start: 0.9673 (mtpt) cc_final: 0.9368 (mtmm) REVERT: K 19 LEU cc_start: 0.9556 (mm) cc_final: 0.9288 (mm) REVERT: K 20 GLU cc_start: 0.9381 (tm-30) cc_final: 0.9127 (tm-30) REVERT: K 24 GLU cc_start: 0.9417 (tp30) cc_final: 0.9137 (tm-30) REVERT: AA 106 LYS cc_start: 0.9575 (ptpt) cc_final: 0.9337 (ptpp) REVERT: AA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9224 (mt-10) REVERT: AA 117 LYS cc_start: 0.9818 (mttm) cc_final: 0.9485 (mmmm) REVERT: AA 119 LEU cc_start: 0.9510 (mt) cc_final: 0.9278 (mt) REVERT: AA 120 GLU cc_start: 0.9489 (pt0) cc_final: 0.9106 (pt0) REVERT: L 10 GLU cc_start: 0.9602 (tp30) cc_final: 0.9042 (mm-30) REVERT: L 24 GLU cc_start: 0.9476 (tp30) cc_final: 0.9013 (tm-30) REVERT: L 27 LYS cc_start: 0.9598 (tttt) cc_final: 0.9237 (ptmm) REVERT: BA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9487 (mmmm) REVERT: BA 119 LEU cc_start: 0.9373 (mt) cc_final: 0.9094 (mt) REVERT: BA 120 GLU cc_start: 0.9408 (pm20) cc_final: 0.9189 (pm20) REVERT: M 13 LYS cc_start: 0.9637 (mtpp) cc_final: 0.9334 (mtmm) REVERT: M 24 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8909 (tm-30) REVERT: CA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9351 (mtmm) REVERT: CA 117 LYS cc_start: 0.9806 (mttm) cc_final: 0.9489 (mmmm) REVERT: CA 119 LEU cc_start: 0.9506 (mt) cc_final: 0.9249 (mt) REVERT: N 13 LYS cc_start: 0.9699 (mtpp) cc_final: 0.9343 (mtmm) REVERT: DA 106 LYS cc_start: 0.9491 (ptmm) cc_final: 0.9197 (ptpp) REVERT: DA 117 LYS cc_start: 0.9705 (mttm) cc_final: 0.9343 (mmmm) REVERT: DA 120 GLU cc_start: 0.9343 (pt0) cc_final: 0.9092 (pt0) REVERT: O 13 LYS cc_start: 0.9596 (mtpt) cc_final: 0.9238 (mtmm) REVERT: O 24 GLU cc_start: 0.9576 (tp30) cc_final: 0.9010 (tm-30) REVERT: O 26 LEU cc_start: 0.9523 (mm) cc_final: 0.9224 (mm) REVERT: EA 117 LYS cc_start: 0.9673 (mmtp) cc_final: 0.9419 (mmmm) REVERT: EA 119 LEU cc_start: 0.9494 (mt) cc_final: 0.9255 (mt) REVERT: P 13 LYS cc_start: 0.9647 (mtpp) cc_final: 0.9288 (mtmm) REVERT: P 19 LEU cc_start: 0.9662 (mm) cc_final: 0.9423 (mm) REVERT: FA 113 LYS cc_start: 0.9661 (mttt) cc_final: 0.9431 (mtpp) REVERT: FA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9507 (mmmm) REVERT: FA 119 LEU cc_start: 0.9449 (mt) cc_final: 0.9068 (mt) REVERT: FA 120 GLU cc_start: 0.9406 (pm20) cc_final: 0.9202 (pm20) REVERT: Q 20 GLU cc_start: 0.9407 (tm-30) cc_final: 0.9133 (tm-30) REVERT: Q 24 GLU cc_start: 0.9431 (tp30) cc_final: 0.8962 (tm-30) REVERT: GA 106 LYS cc_start: 0.9422 (ptpp) cc_final: 0.9213 (ptpp) REVERT: GA 113 LYS cc_start: 0.9590 (mttt) cc_final: 0.9377 (mtpp) REVERT: GA 117 LYS cc_start: 0.9748 (mttm) cc_final: 0.9422 (mmmm) REVERT: GA 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9231 (mt) REVERT: GA 120 GLU cc_start: 0.9425 (pt0) cc_final: 0.9101 (pt0) REVERT: HA 106 LYS cc_start: 0.9470 (ptpp) cc_final: 0.9242 (ptpp) REVERT: HA 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9492 (mmmm) REVERT: HA 119 LEU cc_start: 0.9336 (mt) cc_final: 0.9067 (mt) REVERT: HA 120 GLU cc_start: 0.9456 (pm20) cc_final: 0.9252 (pm20) REVERT: S 13 LYS cc_start: 0.9646 (mtpt) cc_final: 0.9357 (mtmm) REVERT: S 20 GLU cc_start: 0.9282 (tm-30) cc_final: 0.9028 (tm-30) REVERT: IA 106 LYS cc_start: 0.9554 (ptpt) cc_final: 0.9323 (ptpp) REVERT: IA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9453 (mmmm) REVERT: IA 119 LEU cc_start: 0.9459 (mt) cc_final: 0.9045 (mt) REVERT: IA 120 GLU cc_start: 0.9478 (pm20) cc_final: 0.9208 (pm20) REVERT: T 6 LYS cc_start: 0.9595 (mtmt) cc_final: 0.8879 (mtmm) REVERT: T 10 GLU cc_start: 0.9590 (tp30) cc_final: 0.9026 (mm-30) REVERT: T 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9100 (tm-30) REVERT: T 26 LEU cc_start: 0.9467 (mm) cc_final: 0.9190 (mm) REVERT: JA 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9436 (mtpp) REVERT: JA 126 LEU cc_start: 0.8698 (mt) cc_final: 0.8467 (mt) REVERT: U 13 LYS cc_start: 0.9629 (mtpp) cc_final: 0.9303 (mtmm) REVERT: U 19 LEU cc_start: 0.9637 (mm) cc_final: 0.9294 (mm) REVERT: KA 113 LYS cc_start: 0.9698 (mttt) cc_final: 0.9371 (mtmm) REVERT: KA 117 LYS cc_start: 0.9722 (mmtm) cc_final: 0.9389 (mmmm) REVERT: KA 119 LEU cc_start: 0.9487 (mt) cc_final: 0.9264 (mt) REVERT: V 6 LYS cc_start: 0.9638 (mttt) cc_final: 0.8955 (mtmm) REVERT: V 10 GLU cc_start: 0.9557 (tp30) cc_final: 0.8736 (mm-30) REVERT: V 13 LYS cc_start: 0.9660 (mtpp) cc_final: 0.9241 (mtmm) REVERT: V 24 GLU cc_start: 0.9471 (tp30) cc_final: 0.8944 (tm-30) REVERT: V 27 LYS cc_start: 0.9529 (tttt) cc_final: 0.9255 (ptmm) REVERT: LA 106 LYS cc_start: 0.9266 (ptpp) cc_final: 0.9020 (ptpp) REVERT: LA 110 GLU cc_start: 0.9701 (tt0) cc_final: 0.9420 (mt-10) REVERT: LA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9555 (mmmm) REVERT: W 24 GLU cc_start: 0.9290 (tp30) cc_final: 0.9069 (tm-30) REVERT: MA 113 LYS cc_start: 0.9602 (mttt) cc_final: 0.9311 (mtmm) REVERT: MA 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9505 (mmmm) REVERT: MA 119 LEU cc_start: 0.9485 (mt) cc_final: 0.9171 (mt) REVERT: X 10 GLU cc_start: 0.9326 (tp30) cc_final: 0.8992 (mm-30) REVERT: X 13 LYS cc_start: 0.9582 (mtpp) cc_final: 0.9143 (mtmm) REVERT: X 24 GLU cc_start: 0.9674 (tp30) cc_final: 0.9273 (tm-30) REVERT: X 29 GLN cc_start: 0.8885 (mt0) cc_final: 0.8502 (tp-100) REVERT: NA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9526 (mmmm) REVERT: NA 119 LEU cc_start: 0.9382 (mt) cc_final: 0.8955 (mt) REVERT: NA 120 GLU cc_start: 0.9369 (pm20) cc_final: 0.9135 (pm20) REVERT: NA 127 LYS cc_start: 0.8910 (ptpp) cc_final: 0.8627 (pttm) REVERT: Y 20 GLU cc_start: 0.9473 (tm-30) cc_final: 0.9214 (tm-30) REVERT: Y 24 GLU cc_start: 0.9502 (tp30) cc_final: 0.9013 (tm-30) REVERT: OA 119 LEU cc_start: 0.9448 (mt) cc_final: 0.9174 (mt) REVERT: Z 13 LYS cc_start: 0.9633 (mtpt) cc_final: 0.9273 (mtmm) REVERT: Z 19 LEU cc_start: 0.9625 (mm) cc_final: 0.9374 (mm) REVERT: Z 24 GLU cc_start: 0.9549 (tp30) cc_final: 0.9238 (tm-30) REVERT: PA 110 GLU cc_start: 0.9678 (tt0) cc_final: 0.9149 (mt-10) REVERT: PA 113 LYS cc_start: 0.9717 (mttt) cc_final: 0.9354 (mtmm) REVERT: PA 117 LYS cc_start: 0.9707 (mmtp) cc_final: 0.9430 (mmmm) REVERT: PA 119 LEU cc_start: 0.9501 (mt) cc_final: 0.9252 (mt) REVERT: a 24 GLU cc_start: 0.9373 (tp30) cc_final: 0.9002 (tm-30) REVERT: a 29 GLN cc_start: 0.9041 (mt0) cc_final: 0.8334 (tp-100) REVERT: QA 110 GLU cc_start: 0.9780 (mt-10) cc_final: 0.9397 (mt-10) REVERT: QA 113 LYS cc_start: 0.9686 (mtpt) cc_final: 0.9449 (mtpp) REVERT: QA 117 LYS cc_start: 0.9737 (mttm) cc_final: 0.9451 (mmmm) REVERT: QA 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9175 (mt) REVERT: QA 120 GLU cc_start: 0.9419 (pm20) cc_final: 0.9141 (pm20) REVERT: b 20 GLU cc_start: 0.9413 (tm-30) cc_final: 0.9100 (tm-30) REVERT: b 24 GLU cc_start: 0.9481 (tp30) cc_final: 0.9199 (tm-30) REVERT: RA 117 LYS cc_start: 0.9743 (mmmm) cc_final: 0.9489 (mmmm) REVERT: RA 119 LEU cc_start: 0.9363 (mt) cc_final: 0.9015 (mt) REVERT: c 13 LYS cc_start: 0.9581 (mtpp) cc_final: 0.9222 (mtmm) REVERT: c 19 LEU cc_start: 0.9595 (mm) cc_final: 0.9326 (mm) REVERT: c 24 GLU cc_start: 0.9465 (tp30) cc_final: 0.9066 (tm-30) REVERT: c 27 LYS cc_start: 0.9455 (tttt) cc_final: 0.9211 (ttpp) REVERT: SA 117 LYS cc_start: 0.9693 (mttm) cc_final: 0.9378 (mmmm) REVERT: SA 119 LEU cc_start: 0.9396 (mt) cc_final: 0.9169 (mt) REVERT: d 8 ASP cc_start: 0.9710 (m-30) cc_final: 0.9507 (m-30) REVERT: d 24 GLU cc_start: 0.9519 (tp30) cc_final: 0.9064 (tm-30) REVERT: TA 106 LYS cc_start: 0.9472 (ptpp) cc_final: 0.9262 (ptpp) REVERT: TA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9451 (mtpp) REVERT: TA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9371 (mmmm) REVERT: TA 119 LEU cc_start: 0.9384 (mt) cc_final: 0.8978 (mt) REVERT: TA 120 GLU cc_start: 0.9429 (pm20) cc_final: 0.9152 (pm20) REVERT: e 8 ASP cc_start: 0.9728 (m-30) cc_final: 0.9495 (m-30) REVERT: e 19 LEU cc_start: 0.9528 (mm) cc_final: 0.9264 (mm) REVERT: e 24 GLU cc_start: 0.9352 (tm-30) cc_final: 0.8822 (tm-30) REVERT: UA 113 LYS cc_start: 0.9712 (mtpp) cc_final: 0.9305 (mtmm) REVERT: UA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9490 (mmmm) REVERT: UA 119 LEU cc_start: 0.9287 (mt) cc_final: 0.8926 (mt) REVERT: UA 120 GLU cc_start: 0.9366 (pm20) cc_final: 0.9083 (pm20) REVERT: f 19 LEU cc_start: 0.9559 (mm) cc_final: 0.9331 (mm) REVERT: f 24 GLU cc_start: 0.9576 (tp30) cc_final: 0.9224 (tm-30) REVERT: VA 113 LYS cc_start: 0.9662 (mttt) cc_final: 0.9280 (mtmm) REVERT: VA 117 LYS cc_start: 0.9755 (mmtp) cc_final: 0.9304 (mmmm) REVERT: VA 120 GLU cc_start: 0.9560 (mt-10) cc_final: 0.9220 (mp0) REVERT: g 6 LYS cc_start: 0.9506 (mttt) cc_final: 0.8891 (mtmm) REVERT: g 8 ASP cc_start: 0.9724 (m-30) cc_final: 0.9441 (m-30) REVERT: g 10 GLU cc_start: 0.9553 (tp30) cc_final: 0.8997 (mm-30) REVERT: g 15 TYR cc_start: 0.9576 (t80) cc_final: 0.9367 (t80) REVERT: g 24 GLU cc_start: 0.9385 (tp30) cc_final: 0.9054 (tm-30) REVERT: g 29 GLN cc_start: 0.8610 (mt0) cc_final: 0.8239 (tp-100) REVERT: WA 106 LYS cc_start: 0.9457 (ptpp) cc_final: 0.9189 (ptpp) REVERT: WA 117 LYS cc_start: 0.9690 (mttm) cc_final: 0.9292 (mmmm) REVERT: WA 119 LEU cc_start: 0.9478 (mt) cc_final: 0.9231 (mt) REVERT: WA 120 GLU cc_start: 0.9387 (pt0) cc_final: 0.8891 (pt0) REVERT: WA 127 LYS cc_start: 0.9407 (ptmm) cc_final: 0.9190 (ptpp) REVERT: h 13 LYS cc_start: 0.9662 (mtpp) cc_final: 0.9392 (mtmm) REVERT: h 24 GLU cc_start: 0.9635 (tp30) cc_final: 0.9214 (tm-30) REVERT: XA 110 GLU cc_start: 0.9639 (tt0) cc_final: 0.9305 (mt-10) REVERT: XA 117 LYS cc_start: 0.9724 (mmtp) cc_final: 0.9479 (mmmm) REVERT: XA 119 LEU cc_start: 0.9466 (mt) cc_final: 0.9193 (mt) REVERT: i 20 GLU cc_start: 0.9392 (tm-30) cc_final: 0.9180 (tm-30) REVERT: i 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.9052 (tm-30) REVERT: YA 119 LEU cc_start: 0.9527 (mt) cc_final: 0.9247 (mt) REVERT: j 20 GLU cc_start: 0.9366 (tm-30) cc_final: 0.9047 (tm-30) REVERT: j 24 GLU cc_start: 0.9544 (tp30) cc_final: 0.9209 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9815 (mttm) cc_final: 0.9325 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9530 (mt) cc_final: 0.9249 (mt) REVERT: ZA 120 GLU cc_start: 0.9513 (pt0) cc_final: 0.9137 (pp20) REVERT: ZA 126 LEU cc_start: 0.8921 (mt) cc_final: 0.8694 (mt) REVERT: k 6 LYS cc_start: 0.9245 (mtmm) cc_final: 0.9007 (mtmm) REVERT: k 13 LYS cc_start: 0.9747 (mtpp) cc_final: 0.9472 (mtmm) REVERT: k 24 GLU cc_start: 0.9650 (tp30) cc_final: 0.9261 (tm-30) REVERT: aA 110 GLU cc_start: 0.9655 (tt0) cc_final: 0.9080 (tp30) REVERT: aA 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9478 (mtpp) REVERT: aA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9577 (mmmm) REVERT: aA 126 LEU cc_start: 0.8905 (mt) cc_final: 0.8687 (mt) REVERT: l 10 GLU cc_start: 0.9509 (tp30) cc_final: 0.8959 (mm-30) REVERT: l 24 GLU cc_start: 0.9505 (mm-30) cc_final: 0.9155 (tm-30) REVERT: bA 106 LYS cc_start: 0.9363 (ptpp) cc_final: 0.9098 (ptpp) REVERT: bA 110 GLU cc_start: 0.9421 (mt-10) cc_final: 0.9188 (mt-10) REVERT: bA 117 LYS cc_start: 0.9752 (mmtp) cc_final: 0.9473 (mmmm) REVERT: bA 119 LEU cc_start: 0.9427 (mt) cc_final: 0.9143 (mt) REVERT: m 13 LYS cc_start: 0.9657 (mtpt) cc_final: 0.9350 (mtmm) REVERT: m 19 LEU cc_start: 0.9470 (mm) cc_final: 0.9130 (mm) REVERT: cA 117 LYS cc_start: 0.9737 (mttm) cc_final: 0.9490 (mmmm) REVERT: cA 119 LEU cc_start: 0.9470 (mt) cc_final: 0.9178 (mt) REVERT: n 13 LYS cc_start: 0.9687 (mtpp) cc_final: 0.9344 (mtmm) REVERT: n 15 TYR cc_start: 0.9604 (t80) cc_final: 0.9375 (t80) REVERT: n 24 GLU cc_start: 0.9616 (tp30) cc_final: 0.9095 (tm-30) REVERT: n 26 LEU cc_start: 0.9550 (mm) cc_final: 0.9277 (mm) REVERT: dA 110 GLU cc_start: 0.9670 (mt-10) cc_final: 0.9424 (mt-10) REVERT: dA 117 LYS cc_start: 0.9795 (mmtp) cc_final: 0.9439 (mmmm) REVERT: dA 119 LEU cc_start: 0.9588 (mt) cc_final: 0.9342 (mt) REVERT: dA 124 GLU cc_start: 0.9258 (pp20) cc_final: 0.9028 (pp20) REVERT: eA 117 LYS cc_start: 0.9625 (mmmm) cc_final: 0.9283 (mmmm) REVERT: eA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9151 (mt) REVERT: p 24 GLU cc_start: 0.9646 (tp30) cc_final: 0.9135 (tm-30) REVERT: p 27 LYS cc_start: 0.9603 (tttt) cc_final: 0.9368 (ptmm) REVERT: fA 106 LYS cc_start: 0.9428 (ptpp) cc_final: 0.9080 (ptpp) REVERT: fA 110 GLU cc_start: 0.9641 (tt0) cc_final: 0.9274 (mp0) REVERT: fA 113 LYS cc_start: 0.9634 (mttt) cc_final: 0.9391 (mtmm) REVERT: fA 117 LYS cc_start: 0.9736 (mmtp) cc_final: 0.9507 (mmmm) REVERT: fA 119 LEU cc_start: 0.9524 (mt) cc_final: 0.9318 (mt) REVERT: q 8 ASP cc_start: 0.9773 (m-30) cc_final: 0.9514 (m-30) REVERT: q 10 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9000 (mm-30) REVERT: q 20 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9167 (tm-30) REVERT: q 24 GLU cc_start: 0.9348 (tp30) cc_final: 0.8981 (tm-30) REVERT: gA 119 LEU cc_start: 0.9251 (mt) cc_final: 0.8901 (mt) REVERT: gA 120 GLU cc_start: 0.9360 (pm20) cc_final: 0.9122 (pm20) REVERT: r 10 GLU cc_start: 0.9571 (mm-30) cc_final: 0.9055 (mm-30) REVERT: hA 117 LYS cc_start: 0.9686 (mmtp) cc_final: 0.9414 (mmmm) REVERT: hA 119 LEU cc_start: 0.9427 (mt) cc_final: 0.9140 (mt) REVERT: s 20 GLU cc_start: 0.9305 (tm-30) cc_final: 0.9039 (tm-30) REVERT: iA 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9530 (mmmm) REVERT: iA 119 LEU cc_start: 0.9203 (mt) cc_final: 0.8806 (mt) REVERT: iA 120 GLU cc_start: 0.9474 (pm20) cc_final: 0.9259 (pm20) REVERT: t 12 LEU cc_start: 0.9686 (mm) cc_final: 0.9478 (mm) REVERT: t 13 LYS cc_start: 0.9749 (mtpt) cc_final: 0.9145 (mtmm) REVERT: t 20 GLU cc_start: 0.9325 (tm-30) cc_final: 0.8981 (tm-30) REVERT: t 24 GLU cc_start: 0.9392 (tp30) cc_final: 0.8827 (tm-30) REVERT: jA 106 LYS cc_start: 0.9553 (ptpp) cc_final: 0.9329 (ptpp) REVERT: jA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9474 (mmmm) REVERT: jA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9080 (mt) REVERT: jA 120 GLU cc_start: 0.9466 (pm20) cc_final: 0.9204 (pm20) REVERT: jA 127 LYS cc_start: 0.8863 (ptpp) cc_final: 0.8625 (ptpp) REVERT: u 13 LYS cc_start: 0.9618 (mtpp) cc_final: 0.9309 (mtmm) REVERT: u 19 LEU cc_start: 0.9558 (mm) cc_final: 0.9316 (mm) REVERT: kA 117 LYS cc_start: 0.9668 (mmmm) cc_final: 0.9423 (mmmm) REVERT: kA 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9327 (mt) REVERT: v 6 LYS cc_start: 0.9620 (mttt) cc_final: 0.9179 (mtmm) REVERT: v 10 GLU cc_start: 0.9588 (tp30) cc_final: 0.8951 (mm-30) REVERT: v 24 GLU cc_start: 0.9472 (tp30) cc_final: 0.9199 (tm-30) REVERT: lA 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9408 (mtpp) REVERT: lA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9478 (mmmm) REVERT: lA 119 LEU cc_start: 0.9485 (mt) cc_final: 0.9125 (mt) REVERT: lA 120 GLU cc_start: 0.9443 (pm20) cc_final: 0.9231 (pm20) REVERT: w 10 GLU cc_start: 0.9608 (mm-30) cc_final: 0.8979 (mm-30) REVERT: w 13 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9250 (mtmm) REVERT: w 24 GLU cc_start: 0.9372 (tm-30) cc_final: 0.9163 (tm-30) REVERT: mA 106 LYS cc_start: 0.9528 (ptpp) cc_final: 0.9249 (ptpp) REVERT: mA 117 LYS cc_start: 0.9748 (mttm) cc_final: 0.9408 (mmmm) REVERT: x 10 GLU cc_start: 0.9596 (mm-30) cc_final: 0.8973 (mm-30) REVERT: x 19 LEU cc_start: 0.9703 (mm) cc_final: 0.9472 (mm) REVERT: x 24 GLU cc_start: 0.9571 (tp30) cc_final: 0.9159 (tm-30) REVERT: nA 106 LYS cc_start: 0.9616 (ptpt) cc_final: 0.9291 (ptpp) REVERT: nA 110 GLU cc_start: 0.9722 (tt0) cc_final: 0.9189 (mt-10) REVERT: nA 113 LYS cc_start: 0.9657 (mttt) cc_final: 0.9361 (mtmm) REVERT: y 10 GLU cc_start: 0.9633 (tp30) cc_final: 0.9368 (mm-30) REVERT: y 24 GLU cc_start: 0.9481 (tp30) cc_final: 0.9226 (tm-30) REVERT: oA 106 LYS cc_start: 0.9539 (ptpp) cc_final: 0.9305 (ptpp) REVERT: oA 113 LYS cc_start: 0.9727 (mttt) cc_final: 0.9481 (mtpp) REVERT: oA 117 LYS cc_start: 0.9799 (mmtp) cc_final: 0.9525 (mmmm) REVERT: z 24 GLU cc_start: 0.9610 (tp30) cc_final: 0.9233 (tm-30) REVERT: pA 110 GLU cc_start: 0.9713 (tt0) cc_final: 0.9359 (mt-10) REVERT: pA 117 LYS cc_start: 0.9748 (mttm) cc_final: 0.9415 (mmmm) REVERT: pA 119 LEU cc_start: 0.9435 (mt) cc_final: 0.9115 (mt) REVERT: pA 120 GLU cc_start: 0.9475 (pm20) cc_final: 0.9234 (pm20) outliers start: 0 outliers final: 0 residues processed: 1433 average time/residue: 0.3951 time to fit residues: 844.1908 Evaluate side-chains 1184 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1184 time to evaluate : 2.835 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 126 optimal weight: 2.9990 chunk 153 optimal weight: 5.9990 chunk 117 optimal weight: 5.9990 chunk 183 optimal weight: 10.0000 chunk 122 optimal weight: 0.9990 chunk 73 optimal weight: 0.8980 chunk 24 optimal weight: 5.9990 chunk 160 optimal weight: 4.9990 chunk 201 optimal weight: 1.9990 chunk 172 optimal weight: 0.6980 chunk 114 optimal weight: 8.9990 overall best weight: 1.5186 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** gA 101 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3035 r_free = 0.3035 target = 0.046477 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 33)----------------| | r_work = 0.2657 r_free = 0.2657 target = 0.031510 restraints weight = 100552.320| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2713 r_free = 0.2713 target = 0.033199 restraints weight = 55744.602| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2750 r_free = 0.2750 target = 0.034392 restraints weight = 37387.205| |-----------------------------------------------------------------------------| r_work (final): 0.2723 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8671 moved from start: 0.5937 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.040 23504 Z= 0.166 Angle : 0.778 10.104 31512 Z= 0.439 Chirality : 0.042 0.172 3848 Planarity : 0.002 0.018 3952 Dihedral : 4.633 51.759 3120 Min Nonbonded Distance : 2.325 Molprobity Statistics. All-atom Clashscore : 13.10 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.04 % Favored : 99.96 % Rotamer: Outliers : 0.00 % Allowed : 0.14 % Favored : 99.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.29 (0.14), residues: 2808 helix: 2.18 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS h 22 TYR 0.038 0.002 TYR E 15 Details of bonding type rmsd hydrogen bonds : bond 0.03701 ( 2496) hydrogen bonds : angle 4.54380 ( 7488) covalent geometry : bond 0.00366 (23504) covalent geometry : angle 0.77777 (31512) =============================================================================== Job complete usr+sys time: 12979.77 seconds wall clock time: 224 minutes 52.33 seconds (13492.33 seconds total)