Starting phenix.real_space_refine on Thu Mar 5 13:32:52 2026 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6wl9_21818/03_2026/6wl9_21818.cif Found real_map, /net/cci-nas-00/data/ceres_data/6wl9_21818/03_2026/6wl9_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 { model { file = "/net/cci-nas-00/data/ceres_data/6wl9_21818/03_2026/6wl9_21818.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6wl9_21818/03_2026/6wl9_21818.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/6wl9_21818/03_2026/6wl9_21818.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6wl9_21818/03_2026/6wl9_21818.map" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 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-filer3/home/dcliebschner/04_cryoem/Phenix-dev-5986/lib/python3.9/site-packages/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: 5.27, per 1000 atoms: 0.23 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: 1.89 Conformation dependent library (CDL) restraints added in 939.4 milliseconds 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: 0.49 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: 3.91 Time building geometry restraints manager: 2.46 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: 0.00 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: 1.920 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: 0.010 Extract box with map and model: 0.210 Check model and map are aligned: 0.040 Set scattering table: 0.040 Process input model: 20.250 Find NCS groups from input model: 0.480 Set up NCS constraints: 0.160 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:1.480 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 24.600 ------------------------------------------------------------------------------- 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 : 24.25 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. 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 TYR 0.003 0.001 TYR U 15 HIS 0.003 0.001 HIShA 122 Details of bonding type rmsd covalent geometry : bond 0.00601 (23504) covalent geometry : angle 0.53017 (31512) hydrogen bonds : bond 0.05415 ( 2496) hydrogen bonds : angle 5.34591 ( 7488) *********************** 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 : 0.906 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: 0.9331 (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: 0.9332 (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: 0.9381 (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: 0.9183 (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: 0.9062 (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: 0.8959 (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: 0.9571 (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: 0.9329 (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: 0.9153 (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: 0.9648 (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: 0.9265 (ptmm) REVERT: FA 113 LYS cc_start: 0.9642 (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: 0.9283 (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: 0.8976 (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: 0.9625 (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: 0.9134 (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: 0.9134 (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: 0.9664 (ptpt) cc_final: 0.9359 (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: 0.9168 (tm-30) REVERT: b 24 GLU cc_start: 0.9511 (tp30) cc_final: 0.9075 (tm-30) REVERT: b 27 LYS cc_start: 0.9549 (tttt) cc_final: 0.9203 (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: 0.9376 (mm) REVERT: c 20 GLU cc_start: 0.9431 (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: 0.9489 (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: 0.9365 (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: 0.9252 (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: 0.9468 (mt) cc_final: 0.9165 (mt) REVERT: i 15 TYR cc_start: 0.9523 (t80) cc_final: 0.9285 (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: 0.9680 (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: 0.9574 (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: 0.9424 (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: 0.9603 (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: 0.9369 (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: 0.9555 (tp30) cc_final: 0.9143 (tm-30) REVERT: q 27 LYS cc_start: 0.9488 (tttt) cc_final: 0.9254 (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: 0.9268 (tm-30) REVERT: u 24 GLU cc_start: 0.9602 (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: 0.9595 (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: 0.9659 (mt) cc_final: 0.9430 (mt) REVERT: y 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9195 (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: 0.1956 time to fit residues: 429.7404 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 : 0.891 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 98 optimal weight: 2.9990 chunk 194 optimal weight: 3.9990 chunk 107 optimal weight: 6.9990 chunk 10 optimal weight: 2.9990 chunk 66 optimal weight: 6.9990 chunk 130 optimal weight: 6.9990 chunk 124 optimal weight: 1.9990 chunk 103 optimal weight: 5.9990 chunk 200 optimal weight: 0.7980 chunk 77 optimal weight: 0.9990 chunk 122 optimal weight: 0.9980 overall best weight: 1.5586 ------------------------------------------------------------------------------- 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 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: 17 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3015 r_free = 0.3015 target = 0.045833 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2629 r_free = 0.2629 target = 0.030776 restraints weight = 98569.650| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2680 r_free = 0.2680 target = 0.032274 restraints weight = 54952.449| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.2713 r_free = 0.2713 target = 0.033301 restraints weight = 37397.438| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.2734 r_free = 0.2734 target = 0.034020 restraints weight = 28888.872| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 37)----------------| | r_work = 0.2748 r_free = 0.2748 target = 0.034514 restraints weight = 24132.530| |-----------------------------------------------------------------------------| r_work (final): 0.2765 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8708 moved from start: 0.2841 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= 0.122 Angle : 0.453 3.896 31512 Z= 0.254 Chirality : 0.038 0.122 3848 Planarity : 0.002 0.009 3952 Dihedral : 3.666 10.598 3120 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 6.42 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.32 % Allowed : 4.76 % Favored : 94.92 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 4.80 (0.12), residues: 2808 helix: 3.11 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.020 0.002 TYR t 15 HIS 0.003 0.001 HISjA 122 Details of bonding type rmsd covalent geometry : bond 0.00277 (23504) covalent geometry : angle 0.45257 (31512) hydrogen bonds : bond 0.03161 ( 2496) hydrogen bonds : angle 4.11496 ( 7488) *********************** 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 1509 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 7 poor density : 1502 time to evaluate : 1.031 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: 0.9552 (tp30) cc_final: 0.9330 (mm-30) REVERT: A 24 GLU cc_start: 0.9488 (tp30) cc_final: 0.9137 (tm-30) REVERT: 0 113 LYS cc_start: 0.9666 (mttt) cc_final: 0.9419 (mtpp) REVERT: 0 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9552 (mmmm) REVERT: 0 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9219 (mt) REVERT: 0 125 ILE cc_start: 0.9326 (mm) cc_final: 0.9077 (pt) REVERT: B 10 GLU cc_start: 0.9512 (tp30) cc_final: 0.8895 (mm-30) REVERT: B 13 LYS cc_start: 0.9686 (mtpt) cc_final: 0.9437 (mtmm) REVERT: B 20 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9149 (tm-30) REVERT: B 24 GLU cc_start: 0.9452 (tp30) cc_final: 0.8838 (tm-30) REVERT: B 25 ILE cc_start: 0.9340 (mt) cc_final: 0.9099 (mt) REVERT: 1 113 LYS cc_start: 0.9649 (mtpp) cc_final: 0.9391 (mtmm) REVERT: 1 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9450 (mmmm) REVERT: 1 119 LEU cc_start: 0.9592 (mt) cc_final: 0.9239 (mt) REVERT: C 13 LYS cc_start: 0.9683 (mtpt) cc_final: 0.9375 (mtmm) REVERT: C 24 GLU cc_start: 0.9667 (tp30) cc_final: 0.9326 (tm-30) REVERT: 2 110 GLU cc_start: 0.9531 (tt0) cc_final: 0.9251 (mt-10) REVERT: 2 113 LYS cc_start: 0.9760 (mttt) cc_final: 0.9453 (mtmm) REVERT: D 13 LYS cc_start: 0.9676 (mtpt) cc_final: 0.9399 (mtmm) REVERT: D 24 GLU cc_start: 0.9442 (tp30) cc_final: 0.9065 (tm-30) REVERT: D 27 LYS cc_start: 0.9631 (tttt) cc_final: 0.9364 (ptmm) REVERT: 3 110 GLU cc_start: 0.9594 (tt0) cc_final: 0.9318 (mt-10) REVERT: 3 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9367 (mtpp) REVERT: 3 117 LYS cc_start: 0.9631 (mmtp) cc_final: 0.9294 (mmmm) REVERT: 3 119 LEU cc_start: 0.9681 (mt) cc_final: 0.9437 (mt) REVERT: E 6 LYS cc_start: 0.9682 (mttt) cc_final: 0.9150 (mttt) REVERT: E 10 GLU cc_start: 0.9535 (tp30) cc_final: 0.9157 (mm-30) REVERT: E 19 LEU cc_start: 0.9556 (mm) cc_final: 0.9174 (mm) REVERT: E 24 GLU cc_start: 0.9520 (tp30) cc_final: 0.9259 (tm-30) REVERT: E 27 LYS cc_start: 0.9544 (tttt) cc_final: 0.9303 (ptmm) REVERT: 4 106 LYS cc_start: 0.9494 (ptpt) cc_final: 0.9229 (ptpp) REVERT: 4 110 GLU cc_start: 0.9557 (tt0) cc_final: 0.9350 (mt-10) REVERT: 4 117 LYS cc_start: 0.9661 (mmtp) cc_final: 0.9398 (mmmm) REVERT: 4 119 LEU cc_start: 0.9666 (mt) cc_final: 0.9399 (mt) REVERT: F 6 LYS cc_start: 0.9498 (mtmt) cc_final: 0.9050 (mtmm) REVERT: F 10 GLU cc_start: 0.9516 (tp30) cc_final: 0.8983 (mm-30) REVERT: F 24 GLU cc_start: 0.9223 (tm-30) cc_final: 0.8939 (tm-30) REVERT: F 27 LYS cc_start: 0.9399 (tttt) cc_final: 0.9060 (ptmm) REVERT: 5 106 LYS cc_start: 0.9440 (ptpp) cc_final: 0.9174 (ptpp) REVERT: 5 110 GLU cc_start: 0.9698 (tt0) cc_final: 0.9258 (mt-10) REVERT: 5 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9465 (mtmm) REVERT: 5 117 LYS cc_start: 0.9773 (mttm) cc_final: 0.9506 (mmmm) REVERT: G 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9123 (tm-30) REVERT: G 24 GLU cc_start: 0.9437 (tp30) cc_final: 0.9022 (tm-30) REVERT: 6 117 LYS cc_start: 0.9723 (mmtp) cc_final: 0.9389 (mmmm) REVERT: 6 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9302 (mt) REVERT: 6 125 ILE cc_start: 0.9323 (mm) cc_final: 0.9110 (pt) REVERT: H 13 LYS cc_start: 0.9575 (mtpt) cc_final: 0.9262 (mtmm) REVERT: 7 113 LYS cc_start: 0.9664 (mttt) cc_final: 0.9438 (mtpp) REVERT: 7 117 LYS cc_start: 0.9744 (mmtp) cc_final: 0.9532 (mmmm) REVERT: 7 119 LEU cc_start: 0.9648 (mt) cc_final: 0.9411 (mt) REVERT: I 6 LYS cc_start: 0.9675 (mttm) cc_final: 0.9416 (mtmm) REVERT: I 19 LEU cc_start: 0.9604 (mm) cc_final: 0.9354 (mm) REVERT: I 20 GLU cc_start: 0.9302 (tm-30) cc_final: 0.8956 (tm-30) REVERT: I 24 GLU cc_start: 0.9370 (tp30) cc_final: 0.8876 (tm-30) REVERT: I 25 ILE cc_start: 0.9433 (mt) cc_final: 0.9200 (mt) REVERT: 8 117 LYS cc_start: 0.9761 (mttm) cc_final: 0.9467 (mmmm) REVERT: 8 119 LEU cc_start: 0.9589 (mt) cc_final: 0.9285 (mt) REVERT: J 6 LYS cc_start: 0.9736 (mtpp) cc_final: 0.9473 (mtmm) REVERT: J 10 GLU cc_start: 0.9544 (tp30) cc_final: 0.9301 (mm-30) REVERT: J 20 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8947 (tm-30) REVERT: J 24 GLU cc_start: 0.9389 (tp30) cc_final: 0.8991 (tm-30) REVERT: 9 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9302 (mmmm) REVERT: 9 119 LEU cc_start: 0.9555 (mt) cc_final: 0.9322 (mt) REVERT: K 13 LYS cc_start: 0.9652 (mtpt) cc_final: 0.9325 (mtmm) REVERT: K 19 LEU cc_start: 0.9591 (mm) cc_final: 0.9263 (mm) REVERT: AA 106 LYS cc_start: 0.9459 (ptpt) cc_final: 0.9225 (ptpp) REVERT: AA 110 GLU cc_start: 0.9564 (tt0) cc_final: 0.9296 (mt-10) REVERT: AA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9404 (mmmm) REVERT: AA 119 LEU cc_start: 0.9651 (mt) cc_final: 0.9376 (mt) REVERT: AA 120 GLU cc_start: 0.9437 (pt0) cc_final: 0.9154 (pt0) REVERT: L 10 GLU cc_start: 0.9526 (tp30) cc_final: 0.9048 (mm-30) REVERT: L 20 GLU cc_start: 0.9389 (tm-30) cc_final: 0.9157 (tm-30) REVERT: L 24 GLU cc_start: 0.9470 (tp30) cc_final: 0.9058 (tm-30) REVERT: L 27 LYS cc_start: 0.9436 (tttt) cc_final: 0.9122 (ptmm) REVERT: BA 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9485 (mtpp) REVERT: BA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9436 (mmmm) REVERT: BA 119 LEU cc_start: 0.9586 (mt) cc_final: 0.9247 (mt) REVERT: M 6 LYS cc_start: 0.9520 (mttt) cc_final: 0.9119 (mtmm) REVERT: M 10 GLU cc_start: 0.9532 (tp30) cc_final: 0.8938 (mm-30) REVERT: M 13 LYS cc_start: 0.9609 (mtpt) cc_final: 0.9404 (mtpp) REVERT: M 24 GLU cc_start: 0.9508 (tp30) cc_final: 0.9076 (tm-30) REVERT: M 27 LYS cc_start: 0.9579 (tttt) cc_final: 0.9321 (ptmm) REVERT: CA 110 GLU cc_start: 0.9692 (tt0) cc_final: 0.9388 (tt0) REVERT: CA 113 LYS cc_start: 0.9662 (mttt) cc_final: 0.9294 (mtmm) REVERT: CA 117 LYS cc_start: 0.9798 (mttm) cc_final: 0.9539 (mmmm) REVERT: CA 119 LEU cc_start: 0.9609 (mt) cc_final: 0.9332 (mt) REVERT: N 10 GLU cc_start: 0.9520 (tp30) cc_final: 0.9026 (mm-30) REVERT: DA 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9428 (mmmm) REVERT: DA 119 LEU cc_start: 0.9682 (mt) cc_final: 0.9461 (mt) REVERT: O 6 LYS cc_start: 0.9596 (mttm) cc_final: 0.9086 (mtmm) REVERT: O 10 GLU cc_start: 0.9540 (tp30) cc_final: 0.8859 (mm-30) REVERT: O 13 LYS cc_start: 0.9582 (mtpt) cc_final: 0.9250 (mtmm) REVERT: O 24 GLU cc_start: 0.9380 (tp30) cc_final: 0.8832 (tm-30) REVERT: O 27 LYS cc_start: 0.9531 (tttt) cc_final: 0.9289 (ptmm) REVERT: EA 117 LYS cc_start: 0.9647 (mmtp) cc_final: 0.9339 (mmmm) REVERT: EA 119 LEU cc_start: 0.9649 (mt) cc_final: 0.9413 (mt) REVERT: EA 120 GLU cc_start: 0.9305 (pt0) cc_final: 0.8996 (pt0) REVERT: P 6 LYS cc_start: 0.9696 (mttm) cc_final: 0.8980 (mtmm) REVERT: P 10 GLU cc_start: 0.9485 (tp30) cc_final: 0.8917 (mm-30) REVERT: P 19 LEU cc_start: 0.9669 (mm) cc_final: 0.9395 (mm) REVERT: P 24 GLU cc_start: 0.9481 (tp30) cc_final: 0.9214 (tm-30) REVERT: P 27 LYS cc_start: 0.9590 (tttt) cc_final: 0.9324 (ptmm) REVERT: FA 110 GLU cc_start: 0.9665 (tt0) cc_final: 0.9385 (tt0) REVERT: FA 113 LYS cc_start: 0.9665 (mttt) cc_final: 0.9381 (mtmm) REVERT: FA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9417 (mmmm) REVERT: FA 119 LEU cc_start: 0.9616 (mt) cc_final: 0.9330 (mt) REVERT: Q 10 GLU cc_start: 0.9430 (tp30) cc_final: 0.9080 (mm-30) REVERT: Q 20 GLU cc_start: 0.9336 (tm-30) cc_final: 0.9131 (tm-30) REVERT: Q 24 GLU cc_start: 0.9397 (tp30) cc_final: 0.9150 (tm-30) REVERT: GA 113 LYS cc_start: 0.9619 (mttt) cc_final: 0.9378 (mtpp) REVERT: GA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9388 (mmmm) REVERT: GA 119 LEU cc_start: 0.9585 (mt) cc_final: 0.9247 (mt) REVERT: GA 120 GLU cc_start: 0.9341 (pt0) cc_final: 0.9106 (pt0) REVERT: R 20 GLU cc_start: 0.9332 (tm-30) cc_final: 0.9097 (tm-30) REVERT: R 24 GLU cc_start: 0.9300 (tm-30) cc_final: 0.9068 (tm-30) REVERT: R 29 GLN cc_start: 0.7617 (mt0) cc_final: 0.7257 (tp-100) REVERT: HA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9457 (mmmm) REVERT: HA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9189 (mt) REVERT: S 13 LYS cc_start: 0.9605 (mtpt) cc_final: 0.9275 (mtmm) REVERT: S 20 GLU cc_start: 0.9268 (tm-30) cc_final: 0.8991 (tm-30) REVERT: S 24 GLU cc_start: 0.9494 (tp30) cc_final: 0.9163 (tm-30) REVERT: IA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9416 (mmmm) REVERT: IA 119 LEU cc_start: 0.9553 (mt) cc_final: 0.9231 (mt) REVERT: T 6 LYS cc_start: 0.9701 (mtmt) cc_final: 0.9159 (mtmm) REVERT: T 10 GLU cc_start: 0.9503 (tp30) cc_final: 0.9110 (mm-30) REVERT: T 20 GLU cc_start: 0.9313 (tm-30) cc_final: 0.9097 (tm-30) REVERT: JA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9390 (mtpp) REVERT: JA 117 LYS cc_start: 0.9655 (mmtp) cc_final: 0.9444 (mmmm) REVERT: JA 119 LEU cc_start: 0.9674 (mt) cc_final: 0.9410 (mt) REVERT: U 13 LYS cc_start: 0.9627 (mtpp) cc_final: 0.9309 (mtmm) REVERT: U 19 LEU cc_start: 0.9656 (mm) cc_final: 0.9345 (mm) REVERT: U 27 LYS cc_start: 0.9628 (tttt) cc_final: 0.9301 (ttpp) REVERT: KA 117 LYS cc_start: 0.9678 (mmtp) cc_final: 0.9388 (mmmm) REVERT: KA 119 LEU cc_start: 0.9664 (mt) cc_final: 0.9393 (mt) REVERT: V 6 LYS cc_start: 0.9693 (mttt) cc_final: 0.9121 (mtmm) REVERT: V 10 GLU cc_start: 0.9492 (tp30) cc_final: 0.8694 (mm-30) REVERT: V 13 LYS cc_start: 0.9619 (mtpp) cc_final: 0.9265 (mtmm) REVERT: V 24 GLU cc_start: 0.9391 (tp30) cc_final: 0.8968 (tm-30) REVERT: V 27 LYS cc_start: 0.9540 (tttt) cc_final: 0.9255 (ptmm) REVERT: LA 106 LYS cc_start: 0.9277 (ptpp) cc_final: 0.9060 (ptpp) REVERT: LA 110 GLU cc_start: 0.9577 (tt0) cc_final: 0.9206 (mt-10) REVERT: LA 113 LYS cc_start: 0.9595 (mttt) cc_final: 0.9319 (mtmm) REVERT: LA 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9594 (mmmm) REVERT: LA 119 LEU cc_start: 0.9490 (mt) cc_final: 0.9261 (mt) REVERT: W 6 LYS cc_start: 0.9636 (mttm) cc_final: 0.9172 (mtmm) REVERT: W 10 GLU cc_start: 0.9547 (tp30) cc_final: 0.9033 (mm-30) REVERT: W 24 GLU cc_start: 0.9370 (tp30) cc_final: 0.9050 (tm-30) REVERT: W 27 LYS cc_start: 0.9581 (tttt) cc_final: 0.9376 (ptmm) REVERT: MA 113 LYS cc_start: 0.9620 (mttt) cc_final: 0.9313 (mtmm) REVERT: MA 117 LYS cc_start: 0.9740 (mttm) cc_final: 0.9405 (mmmm) REVERT: MA 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9354 (mt) REVERT: X 19 LEU cc_start: 0.9607 (mm) cc_final: 0.9347 (mm) REVERT: X 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9268 (tm-30) REVERT: X 27 LYS cc_start: 0.9448 (tttt) cc_final: 0.9215 (ptmm) REVERT: NA 113 LYS cc_start: 0.9627 (mttt) cc_final: 0.9371 (mtpp) REVERT: NA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9451 (mmmm) REVERT: NA 119 LEU cc_start: 0.9507 (mt) cc_final: 0.9204 (mt) REVERT: Y 20 GLU cc_start: 0.9340 (tm-30) cc_final: 0.9083 (tm-30) REVERT: Y 24 GLU cc_start: 0.9537 (tp30) cc_final: 0.9074 (tm-30) REVERT: OA 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9364 (mmmm) REVERT: OA 119 LEU cc_start: 0.9522 (mt) cc_final: 0.9163 (mt) REVERT: OA 125 ILE cc_start: 0.9479 (mm) cc_final: 0.9266 (pt) REVERT: Z 13 LYS cc_start: 0.9620 (mtpt) cc_final: 0.9286 (mtmm) REVERT: Z 15 TYR cc_start: 0.9513 (t80) cc_final: 0.9040 (t80) REVERT: Z 19 LEU cc_start: 0.9657 (mm) cc_final: 0.9345 (mm) REVERT: PA 101 GLN cc_start: 0.8736 (mp10) cc_final: 0.8521 (tp-100) REVERT: PA 110 GLU cc_start: 0.9560 (tt0) cc_final: 0.9211 (mt-10) REVERT: PA 113 LYS cc_start: 0.9736 (mttt) cc_final: 0.9372 (mtmm) REVERT: PA 119 LEU cc_start: 0.9714 (mt) cc_final: 0.9453 (mt) REVERT: a 13 LYS cc_start: 0.9596 (mtpt) cc_final: 0.9365 (mtmm) REVERT: a 24 GLU cc_start: 0.9286 (tp30) cc_final: 0.8802 (tm-30) REVERT: QA 113 LYS cc_start: 0.9701 (mttt) cc_final: 0.9486 (mtpp) REVERT: QA 117 LYS cc_start: 0.9737 (mttm) cc_final: 0.9412 (mmmm) REVERT: QA 119 LEU cc_start: 0.9654 (mt) cc_final: 0.9333 (mt) REVERT: b 6 LYS cc_start: 0.9612 (mttt) cc_final: 0.9171 (mtmt) REVERT: b 10 GLU cc_start: 0.9485 (tp30) cc_final: 0.9072 (mm-30) REVERT: b 20 GLU cc_start: 0.9378 (tm-30) cc_final: 0.9078 (tm-30) REVERT: b 24 GLU cc_start: 0.9452 (tp30) cc_final: 0.9005 (tm-30) REVERT: b 27 LYS cc_start: 0.9555 (tttt) cc_final: 0.9344 (ptmm) REVERT: RA 106 LYS cc_start: 0.9579 (ptpt) cc_final: 0.9306 (ptpp) REVERT: RA 119 LEU cc_start: 0.9566 (mt) cc_final: 0.9256 (mt) REVERT: c 19 LEU cc_start: 0.9606 (mm) cc_final: 0.9355 (mm) REVERT: c 24 GLU cc_start: 0.9500 (tp30) cc_final: 0.9163 (tp30) REVERT: c 27 LYS cc_start: 0.9482 (tttt) cc_final: 0.9017 (ttpp) REVERT: SA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9415 (mmmm) REVERT: SA 119 LEU cc_start: 0.9504 (mt) cc_final: 0.9295 (mt) REVERT: d 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9066 (tm-30) REVERT: TA 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9397 (mtpp) REVERT: TA 117 LYS cc_start: 0.9730 (mttm) cc_final: 0.9365 (mmmm) REVERT: TA 119 LEU cc_start: 0.9490 (mt) cc_final: 0.9169 (mt) REVERT: TA 125 ILE cc_start: 0.9428 (mm) cc_final: 0.9167 (pt) REVERT: e 19 LEU cc_start: 0.9623 (mm) cc_final: 0.9292 (mm) REVERT: UA 110 GLU cc_start: 0.9619 (tt0) cc_final: 0.9091 (tp30) REVERT: UA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9403 (mmmm) REVERT: UA 119 LEU cc_start: 0.9447 (mt) cc_final: 0.9126 (mt) REVERT: f 6 LYS cc_start: 0.9506 (mttt) cc_final: 0.9119 (mtmm) REVERT: f 10 GLU cc_start: 0.9516 (tp30) cc_final: 0.9047 (mm-30) REVERT: f 15 TYR cc_start: 0.9444 (t80) cc_final: 0.9198 (t80) REVERT: f 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9253 (mm) REVERT: VA 117 LYS cc_start: 0.9664 (mmtp) cc_final: 0.9421 (mmmm) REVERT: VA 119 LEU cc_start: 0.9695 (mt) cc_final: 0.9466 (mt) REVERT: g 6 LYS cc_start: 0.9563 (mttt) cc_final: 0.9200 (mtpp) REVERT: g 10 GLU cc_start: 0.9398 (tp30) cc_final: 0.8937 (mm-30) REVERT: g 24 GLU cc_start: 0.9355 (tp30) cc_final: 0.8918 (tm-30) REVERT: WA 106 LYS cc_start: 0.9635 (ptpt) cc_final: 0.9421 (ptpp) REVERT: WA 117 LYS cc_start: 0.9676 (mttm) cc_final: 0.9427 (mmmm) REVERT: WA 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9120 (mt) REVERT: WA 124 GLU cc_start: 0.9503 (mm-30) cc_final: 0.9281 (mm-30) REVERT: h 6 LYS cc_start: 0.9643 (mttt) cc_final: 0.9102 (mtmm) REVERT: h 10 GLU cc_start: 0.9529 (tp30) cc_final: 0.9019 (mm-30) REVERT: h 19 LEU cc_start: 0.9650 (mm) cc_final: 0.9352 (mm) REVERT: XA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9429 (mmmm) REVERT: XA 119 LEU cc_start: 0.9472 (mt) cc_final: 0.9166 (mt) REVERT: i 6 LYS cc_start: 0.9531 (mtpp) cc_final: 0.9252 (mtmm) REVERT: i 15 TYR cc_start: 0.9474 (t80) cc_final: 0.9243 (t80) REVERT: YA 119 LEU cc_start: 0.9506 (mt) cc_final: 0.9177 (mt) REVERT: YA 120 GLU cc_start: 0.9406 (pt0) cc_final: 0.9191 (pt0) REVERT: j 6 LYS cc_start: 0.9688 (mtmt) cc_final: 0.9410 (mtmm) REVERT: j 20 GLU cc_start: 0.9349 (tm-30) cc_final: 0.9085 (tm-30) REVERT: j 24 GLU cc_start: 0.9421 (tp30) cc_final: 0.9164 (tp30) REVERT: ZA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9386 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9642 (mt) cc_final: 0.9401 (mt) REVERT: ZA 120 GLU cc_start: 0.9437 (pt0) cc_final: 0.9143 (pt0) REVERT: k 6 LYS cc_start: 0.9489 (mtmt) cc_final: 0.9111 (mtmm) REVERT: k 10 GLU cc_start: 0.9471 (tp30) cc_final: 0.9012 (mm-30) REVERT: k 13 LYS cc_start: 0.9619 (mtpt) cc_final: 0.9229 (mtmm) REVERT: k 17 LYS cc_start: 0.9730 (tttt) cc_final: 0.9488 (tppp) REVERT: k 20 GLU cc_start: 0.9305 (tm-30) cc_final: 0.8972 (tm-30) REVERT: k 24 GLU cc_start: 0.9520 (tp30) cc_final: 0.9308 (tm-30) REVERT: aA 110 GLU cc_start: 0.9608 (tt0) cc_final: 0.9093 (tp30) REVERT: aA 113 LYS cc_start: 0.9672 (mttt) cc_final: 0.9446 (mtpp) REVERT: aA 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9384 (mmmm) REVERT: l 20 GLU cc_start: 0.8862 (tm-30) cc_final: 0.8594 (tm-30) REVERT: bA 117 LYS cc_start: 0.9713 (mmtp) cc_final: 0.9488 (mmmm) REVERT: bA 119 LEU cc_start: 0.9676 (mt) cc_final: 0.9468 (mt) REVERT: m 6 LYS cc_start: 0.9492 (mttt) cc_final: 0.8929 (mtmm) REVERT: m 10 GLU cc_start: 0.9466 (tp30) cc_final: 0.8984 (mm-30) REVERT: m 13 LYS cc_start: 0.9592 (mtpt) cc_final: 0.9380 (mtpp) REVERT: m 24 GLU cc_start: 0.9311 (tp30) cc_final: 0.9045 (tm-30) REVERT: cA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9497 (mmmm) REVERT: cA 119 LEU cc_start: 0.9596 (mt) cc_final: 0.9311 (mt) REVERT: cA 125 ILE cc_start: 0.9572 (mm) cc_final: 0.9358 (pt) REVERT: n 10 GLU cc_start: 0.9453 (tp30) cc_final: 0.9028 (mm-30) REVERT: n 15 TYR cc_start: 0.9562 (t80) cc_final: 0.9356 (t80) REVERT: n 19 LEU cc_start: 0.9625 (mm) cc_final: 0.9214 (mm) REVERT: dA 106 LYS cc_start: 0.9556 (ptpt) cc_final: 0.9283 (ptpp) REVERT: dA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9342 (mmmm) REVERT: dA 119 LEU cc_start: 0.9604 (mt) cc_final: 0.9375 (mt) REVERT: o 24 GLU cc_start: 0.9532 (tp30) cc_final: 0.9175 (tm-30) REVERT: o 27 LYS cc_start: 0.9367 (tttt) cc_final: 0.9089 (ptmm) REVERT: eA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9352 (mmmm) REVERT: eA 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9211 (mt) REVERT: eA 120 GLU cc_start: 0.9291 (pp20) cc_final: 0.9065 (pp20) REVERT: fA 106 LYS cc_start: 0.9523 (ptpt) cc_final: 0.9171 (ptpp) REVERT: fA 110 GLU cc_start: 0.9544 (tt0) cc_final: 0.9162 (mt-10) REVERT: fA 113 LYS cc_start: 0.9595 (mttt) cc_final: 0.9323 (mtmm) REVERT: fA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9382 (mmmm) REVERT: q 20 GLU cc_start: 0.9328 (tm-30) cc_final: 0.9064 (tm-30) REVERT: q 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9031 (tm-30) REVERT: gA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9387 (mmmm) REVERT: gA 119 LEU cc_start: 0.9413 (mt) cc_final: 0.9159 (mt) REVERT: r 6 LYS cc_start: 0.9620 (mttt) cc_final: 0.9390 (mtmt) REVERT: r 13 LYS cc_start: 0.9605 (mtpt) cc_final: 0.9348 (mtmm) REVERT: r 19 LEU cc_start: 0.9616 (mm) cc_final: 0.9338 (mm) REVERT: r 20 GLU cc_start: 0.9192 (tm-30) cc_final: 0.8863 (tm-30) REVERT: hA 117 LYS cc_start: 0.9645 (mmtp) cc_final: 0.9386 (mmmm) REVERT: s 6 LYS cc_start: 0.9593 (mttt) cc_final: 0.9330 (mtmm) REVERT: s 10 GLU cc_start: 0.9418 (mm-30) cc_final: 0.9172 (mm-30) REVERT: s 24 GLU cc_start: 0.9480 (tp30) cc_final: 0.9161 (tm-30) REVERT: iA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9437 (mmmm) REVERT: iA 119 LEU cc_start: 0.9378 (mt) cc_final: 0.8983 (mt) REVERT: iA 125 ILE cc_start: 0.9490 (mm) cc_final: 0.9236 (tp) REVERT: t 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9439 (mtmm) REVERT: t 20 GLU cc_start: 0.9197 (tm-30) cc_final: 0.8865 (tm-30) REVERT: t 24 GLU cc_start: 0.9355 (tp30) cc_final: 0.8611 (tm-30) REVERT: t 25 ILE cc_start: 0.9426 (mt) cc_final: 0.9166 (mt) REVERT: jA 117 LYS cc_start: 0.9743 (mttm) cc_final: 0.9336 (mmmm) REVERT: jA 119 LEU cc_start: 0.9538 (mt) cc_final: 0.9246 (mt) REVERT: kA 110 GLU cc_start: 0.9560 (tt0) cc_final: 0.9294 (tm-30) REVERT: kA 111 ILE cc_start: 0.9415 (mt) cc_final: 0.9109 (mt) REVERT: kA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9348 (mt) REVERT: v 6 LYS cc_start: 0.9639 (mttt) cc_final: 0.9215 (mtmm) REVERT: v 10 GLU cc_start: 0.9565 (tp30) cc_final: 0.9141 (mm-30) REVERT: lA 106 LYS cc_start: 0.9676 (ptpt) cc_final: 0.9464 (ptpp) REVERT: lA 113 LYS cc_start: 0.9656 (mttt) cc_final: 0.9314 (mtpp) REVERT: lA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9342 (mmmm) REVERT: lA 119 LEU cc_start: 0.9641 (mt) cc_final: 0.9419 (mt) REVERT: w 6 LYS cc_start: 0.9406 (mtmm) cc_final: 0.8914 (mtmm) REVERT: w 10 GLU cc_start: 0.9561 (tp30) cc_final: 0.8897 (mm-30) REVERT: w 24 GLU cc_start: 0.9572 (tp30) cc_final: 0.9280 (tm-30) REVERT: mA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9359 (mmmm) REVERT: x 15 TYR cc_start: 0.9474 (t80) cc_final: 0.9185 (t80) REVERT: x 19 LEU cc_start: 0.9736 (mm) cc_final: 0.9342 (mm) REVERT: x 20 GLU cc_start: 0.9133 (tm-30) cc_final: 0.8756 (tm-30) REVERT: nA 106 LYS cc_start: 0.9663 (ptpt) cc_final: 0.9245 (ptpp) REVERT: nA 110 GLU cc_start: 0.9496 (tt0) cc_final: 0.9098 (mt-10) REVERT: nA 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9345 (mttp) REVERT: nA 117 LYS cc_start: 0.9756 (mmtp) cc_final: 0.9553 (mmmm) REVERT: nA 119 LEU cc_start: 0.9651 (mt) cc_final: 0.9428 (mt) REVERT: y 10 GLU cc_start: 0.9560 (tp30) cc_final: 0.9314 (mm-30) REVERT: y 24 GLU cc_start: 0.9499 (tp30) cc_final: 0.9179 (tm-30) REVERT: oA 106 LYS cc_start: 0.9691 (ptpt) cc_final: 0.9487 (ptpp) REVERT: oA 113 LYS cc_start: 0.9726 (mttt) cc_final: 0.9442 (mtpp) REVERT: oA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9484 (mmmm) REVERT: oA 119 LEU cc_start: 0.9629 (mt) cc_final: 0.9424 (mt) REVERT: oA 125 ILE cc_start: 0.9354 (mm) cc_final: 0.9102 (tp) REVERT: z 13 LYS cc_start: 0.9704 (mtpt) cc_final: 0.9411 (mtmm) REVERT: z 19 LEU cc_start: 0.9745 (mm) cc_final: 0.9314 (mm) REVERT: z 20 GLU cc_start: 0.9287 (tm-30) cc_final: 0.9036 (tm-30) REVERT: z 24 GLU cc_start: 0.9611 (tp30) cc_final: 0.9070 (tm-30) REVERT: pA 101 GLN cc_start: 0.8602 (OUTLIER) cc_final: 0.8384 (tp-100) REVERT: pA 106 LYS cc_start: 0.9576 (ptpt) cc_final: 0.9298 (ptpp) REVERT: pA 110 GLU cc_start: 0.9520 (tt0) cc_final: 0.9317 (mt-10) REVERT: pA 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9351 (mmmm) REVERT: pA 119 LEU cc_start: 0.9567 (mt) cc_final: 0.9297 (mt) outliers start: 7 outliers final: 0 residues processed: 1504 average time/residue: 0.1748 time to fit residues: 391.2275 Evaluate side-chains 1215 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1214 time to evaluate : 0.729 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 181 optimal weight: 0.9990 chunk 206 optimal weight: 10.0000 chunk 186 optimal weight: 8.9990 chunk 74 optimal weight: 4.9990 chunk 45 optimal weight: 2.9990 chunk 131 optimal weight: 3.9990 chunk 34 optimal weight: 6.9990 chunk 69 optimal weight: 2.9990 chunk 66 optimal weight: 10.0000 chunk 205 optimal weight: 0.9990 chunk 47 optimal weight: 8.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: OA 101 GLN UA 101 GLN WA 101 GLN XA 101 GLN cA 101 GLN eA 101 GLN iA 101 GLN mA 101 GLN oA 101 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2999 r_free = 0.2999 target = 0.045495 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 32)----------------| | r_work = 0.2626 r_free = 0.2626 target = 0.031010 restraints weight = 102051.173| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2676 r_free = 0.2676 target = 0.032570 restraints weight = 54781.373| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2709 r_free = 0.2709 target = 0.033643 restraints weight = 36346.740| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.2730 r_free = 0.2730 target = 0.034382 restraints weight = 27400.170| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 22)----------------| | r_work = 0.2744 r_free = 0.2744 target = 0.034887 restraints weight = 22543.553| |-----------------------------------------------------------------------------| r_work (final): 0.2729 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8679 moved from start: 0.3596 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.029 23504 Z= 0.133 Angle : 0.471 4.254 31512 Z= 0.267 Chirality : 0.038 0.122 3848 Planarity : 0.002 0.011 3952 Dihedral : 3.637 16.566 3120 Min Nonbonded Distance : 2.496 Molprobity Statistics. All-atom Clashscore : 6.90 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.05 % Allowed : 4.35 % Favored : 95.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 5.28 (0.13), residues: 2808 helix: 3.41 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.024 0.002 TYR r 15 HIS 0.005 0.001 HISjA 122 Details of bonding type rmsd covalent geometry : bond 0.00291 (23504) covalent geometry : angle 0.47112 (31512) hydrogen bonds : bond 0.03117 ( 2496) hydrogen bonds : angle 4.05384 ( 7488) *********************** 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 1469 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1468 time to evaluate : 0.858 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: 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: 0.9538 (tp30) cc_final: 0.9243 (tm-30) REVERT: 0 113 LYS cc_start: 0.9657 (mttt) cc_final: 0.9422 (mtpp) REVERT: 0 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9456 (mmmm) REVERT: 0 119 LEU cc_start: 0.9487 (mt) cc_final: 0.9165 (mt) REVERT: B 10 GLU cc_start: 0.9571 (tp30) cc_final: 0.8968 (mm-30) REVERT: B 13 LYS cc_start: 0.9666 (mtpt) cc_final: 0.9425 (mtmm) REVERT: B 20 GLU cc_start: 0.9419 (tm-30) cc_final: 0.9206 (tm-30) REVERT: B 24 GLU cc_start: 0.9480 (tp30) cc_final: 0.8898 (tm-30) REVERT: B 25 ILE cc_start: 0.9405 (mt) cc_final: 0.9116 (mt) REVERT: 1 117 LYS cc_start: 0.9726 (mttm) cc_final: 0.9458 (mmmm) REVERT: 1 119 LEU cc_start: 0.9535 (mt) cc_final: 0.9203 (mt) REVERT: C 13 LYS cc_start: 0.9652 (mtpt) cc_final: 0.9364 (mtmm) REVERT: C 24 GLU cc_start: 0.9668 (tp30) cc_final: 0.9350 (tm-30) REVERT: 2 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9282 (mt-10) REVERT: 2 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9426 (mtmm) REVERT: 2 117 LYS cc_start: 0.9713 (mmtp) cc_final: 0.9479 (mmmm) REVERT: D 13 LYS cc_start: 0.9674 (mtpt) cc_final: 0.9409 (mtmm) REVERT: D 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9115 (tm-30) REVERT: D 25 ILE cc_start: 0.9413 (mt) cc_final: 0.9138 (mm) REVERT: D 27 LYS cc_start: 0.9581 (tttt) cc_final: 0.9267 (ptmm) REVERT: 3 106 LYS cc_start: 0.9638 (ptpt) cc_final: 0.9385 (ptpp) REVERT: 3 117 LYS cc_start: 0.9707 (mmtp) cc_final: 0.9489 (mmmm) REVERT: 3 119 LEU cc_start: 0.9598 (mt) cc_final: 0.9342 (mt) REVERT: E 6 LYS cc_start: 0.9671 (mttt) cc_final: 0.9139 (mttt) REVERT: E 10 GLU cc_start: 0.9595 (tp30) cc_final: 0.9172 (mm-30) REVERT: E 15 TYR cc_start: 0.9658 (t80) cc_final: 0.9391 (t80) REVERT: E 24 GLU cc_start: 0.9541 (tp30) cc_final: 0.9226 (tm-30) REVERT: E 27 LYS cc_start: 0.9487 (tttt) cc_final: 0.9259 (ptmm) REVERT: 4 106 LYS cc_start: 0.9526 (ptpt) cc_final: 0.9198 (ptpp) REVERT: 4 110 GLU cc_start: 0.9588 (tt0) cc_final: 0.9162 (mt-10) REVERT: 4 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9324 (mtmm) REVERT: 4 117 LYS cc_start: 0.9688 (mmtp) cc_final: 0.9444 (mmmm) REVERT: 4 119 LEU cc_start: 0.9611 (mt) cc_final: 0.9332 (mt) REVERT: F 6 LYS cc_start: 0.9582 (mtmt) cc_final: 0.9183 (mtmm) REVERT: F 10 GLU cc_start: 0.9577 (tp30) cc_final: 0.9046 (mm-30) REVERT: F 24 GLU cc_start: 0.9376 (tm-30) cc_final: 0.8970 (tm-30) REVERT: F 27 LYS cc_start: 0.9432 (tttt) cc_final: 0.9168 (ptmm) REVERT: 5 110 GLU cc_start: 0.9713 (tt0) cc_final: 0.9276 (mt-10) REVERT: 5 113 LYS cc_start: 0.9709 (mttt) cc_final: 0.9469 (mtmm) REVERT: 5 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9516 (mmmm) REVERT: 5 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9279 (mt) REVERT: G 20 GLU cc_start: 0.9398 (tm-30) cc_final: 0.9163 (tm-30) REVERT: G 24 GLU cc_start: 0.9449 (tp30) cc_final: 0.8905 (tm-30) REVERT: 6 117 LYS cc_start: 0.9706 (mmtp) cc_final: 0.9377 (mmmm) REVERT: 6 119 LEU cc_start: 0.9555 (mt) cc_final: 0.9308 (mt) REVERT: H 13 LYS cc_start: 0.9584 (mtpt) cc_final: 0.9281 (mtmm) REVERT: H 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.9127 (tm-30) REVERT: H 24 GLU cc_start: 0.9585 (tp30) cc_final: 0.9185 (tm-30) REVERT: 7 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9283 (mt-10) REVERT: 7 117 LYS cc_start: 0.9733 (mmtp) cc_final: 0.9436 (mmmm) REVERT: 7 119 LEU cc_start: 0.9571 (mt) cc_final: 0.9317 (mt) REVERT: I 6 LYS cc_start: 0.9639 (mttm) cc_final: 0.9310 (mtmm) REVERT: I 20 GLU cc_start: 0.9384 (tm-30) cc_final: 0.9038 (tm-30) REVERT: I 24 GLU cc_start: 0.9458 (tp30) cc_final: 0.8935 (tm-30) REVERT: 8 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9321 (mtmm) REVERT: 8 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9486 (mmmm) REVERT: 8 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9281 (mt) REVERT: J 10 GLU cc_start: 0.9582 (tp30) cc_final: 0.9335 (mm-30) REVERT: J 20 GLU cc_start: 0.9323 (tm-30) cc_final: 0.8977 (tm-30) REVERT: J 24 GLU cc_start: 0.9433 (tp30) cc_final: 0.9060 (tm-30) REVERT: 9 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9274 (mmmm) REVERT: 9 119 LEU cc_start: 0.9540 (mt) cc_final: 0.9273 (mt) REVERT: K 13 LYS cc_start: 0.9643 (mtpt) cc_final: 0.9298 (mtmm) REVERT: K 19 LEU cc_start: 0.9554 (mm) cc_final: 0.9269 (mm) REVERT: AA 106 LYS cc_start: 0.9500 (ptpt) cc_final: 0.9237 (ptpp) REVERT: AA 110 GLU cc_start: 0.9612 (tt0) cc_final: 0.9271 (mt-10) REVERT: AA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9530 (mmmm) REVERT: AA 119 LEU cc_start: 0.9566 (mt) cc_final: 0.9317 (mt) REVERT: AA 120 GLU cc_start: 0.9524 (pt0) cc_final: 0.9242 (pt0) REVERT: L 10 GLU cc_start: 0.9582 (tp30) cc_final: 0.9092 (mm-30) REVERT: L 20 GLU cc_start: 0.9423 (tm-30) cc_final: 0.9208 (tm-30) REVERT: L 24 GLU cc_start: 0.9492 (tp30) cc_final: 0.9043 (tm-30) REVERT: L 27 LYS cc_start: 0.9452 (tttt) cc_final: 0.9129 (ptmm) REVERT: BA 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9507 (mtpp) REVERT: BA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9476 (mmmm) REVERT: BA 119 LEU cc_start: 0.9516 (mt) cc_final: 0.9274 (mt) REVERT: BA 125 ILE cc_start: 0.9390 (mm) cc_final: 0.9160 (pt) REVERT: M 6 LYS cc_start: 0.9540 (mttt) cc_final: 0.9108 (mtmm) REVERT: M 10 GLU cc_start: 0.9565 (tp30) cc_final: 0.8980 (mm-30) REVERT: M 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9307 (tm-30) REVERT: M 27 LYS cc_start: 0.9520 (tttt) cc_final: 0.9309 (ptmm) REVERT: M 29 GLN cc_start: 0.8182 (mt0) cc_final: 0.7783 (tp-100) REVERT: CA 106 LYS cc_start: 0.9499 (ptpp) cc_final: 0.9091 (ptpp) REVERT: CA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9305 (mtmm) REVERT: CA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9346 (mmmm) REVERT: CA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9360 (mt) REVERT: CA 125 ILE cc_start: 0.9452 (mm) cc_final: 0.9195 (pt) REVERT: N 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.9025 (mm-30) REVERT: N 24 GLU cc_start: 0.9537 (tp30) cc_final: 0.9139 (tm-30) REVERT: DA 113 LYS cc_start: 0.9613 (mtpp) cc_final: 0.9255 (mtmm) REVERT: DA 117 LYS cc_start: 0.9667 (mttm) cc_final: 0.9404 (mmmm) REVERT: DA 119 LEU cc_start: 0.9618 (mt) cc_final: 0.9408 (mt) REVERT: O 6 LYS cc_start: 0.9594 (mttm) cc_final: 0.8914 (mttt) REVERT: O 10 GLU cc_start: 0.9577 (tp30) cc_final: 0.8815 (mm-30) REVERT: O 13 LYS cc_start: 0.9579 (mtpt) cc_final: 0.9250 (mtmm) REVERT: O 24 GLU cc_start: 0.9435 (tp30) cc_final: 0.8825 (tm-30) REVERT: O 26 LEU cc_start: 0.9599 (mm) cc_final: 0.9387 (mm) REVERT: O 27 LYS cc_start: 0.9546 (tttt) cc_final: 0.9304 (ptmm) REVERT: EA 113 LYS cc_start: 0.9724 (mttt) cc_final: 0.9436 (mtmm) REVERT: EA 117 LYS cc_start: 0.9643 (mmtp) cc_final: 0.9353 (mmmm) REVERT: EA 119 LEU cc_start: 0.9628 (mt) cc_final: 0.9381 (mt) REVERT: EA 120 GLU cc_start: 0.9305 (pt0) cc_final: 0.9078 (pt0) REVERT: P 6 LYS cc_start: 0.9693 (mttm) cc_final: 0.9432 (mtmm) REVERT: P 19 LEU cc_start: 0.9641 (mm) cc_final: 0.9379 (mm) REVERT: P 24 GLU cc_start: 0.9506 (tp30) cc_final: 0.9204 (tm-30) REVERT: FA 110 GLU cc_start: 0.9664 (tt0) cc_final: 0.9385 (tt0) REVERT: FA 113 LYS cc_start: 0.9656 (mttt) cc_final: 0.9343 (mtmm) REVERT: FA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9428 (mmmm) REVERT: FA 119 LEU cc_start: 0.9577 (mt) cc_final: 0.9294 (mt) REVERT: FA 125 ILE cc_start: 0.9361 (mm) cc_final: 0.9083 (pt) REVERT: Q 10 GLU cc_start: 0.9432 (tp30) cc_final: 0.9069 (mm-30) REVERT: Q 20 GLU cc_start: 0.9404 (tm-30) cc_final: 0.9192 (tm-30) REVERT: Q 24 GLU cc_start: 0.9446 (tp30) cc_final: 0.8811 (tm-30) REVERT: GA 113 LYS cc_start: 0.9582 (mttt) cc_final: 0.9333 (mtpp) REVERT: GA 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9406 (mmmm) REVERT: GA 119 LEU cc_start: 0.9568 (mt) cc_final: 0.9340 (mt) REVERT: GA 120 GLU cc_start: 0.9409 (pt0) cc_final: 0.9013 (pt0) REVERT: R 6 LYS cc_start: 0.9423 (mtmm) cc_final: 0.9207 (mtmm) REVERT: HA 106 LYS cc_start: 0.9515 (ptpp) cc_final: 0.9139 (ptpp) REVERT: HA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9437 (mmmm) REVERT: HA 119 LEU cc_start: 0.9506 (mt) cc_final: 0.9187 (mt) REVERT: S 13 LYS cc_start: 0.9613 (mtpt) cc_final: 0.9322 (mtmm) REVERT: S 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.9079 (tm-30) REVERT: S 24 GLU cc_start: 0.9484 (tp30) cc_final: 0.9145 (tm-30) REVERT: IA 113 LYS cc_start: 0.9658 (mtpp) cc_final: 0.9381 (mtpp) REVERT: IA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9445 (mmmm) REVERT: IA 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9250 (mt) REVERT: T 6 LYS cc_start: 0.9680 (mtmt) cc_final: 0.9113 (mtmm) REVERT: T 10 GLU cc_start: 0.9553 (tp30) cc_final: 0.9122 (mm-30) REVERT: T 20 GLU cc_start: 0.9394 (tm-30) cc_final: 0.9192 (tm-30) REVERT: JA 113 LYS cc_start: 0.9658 (mttt) cc_final: 0.9427 (mtpp) REVERT: JA 117 LYS cc_start: 0.9695 (mmtp) cc_final: 0.9330 (mmmm) REVERT: JA 119 LEU cc_start: 0.9656 (mt) cc_final: 0.9430 (mt) REVERT: JA 120 GLU cc_start: 0.9348 (pt0) cc_final: 0.9130 (pp20) REVERT: U 13 LYS cc_start: 0.9605 (mtpp) cc_final: 0.9332 (mtmm) REVERT: U 15 TYR cc_start: 0.9540 (t80) cc_final: 0.9337 (t80) REVERT: U 19 LEU cc_start: 0.9666 (mm) cc_final: 0.9279 (mm) REVERT: U 27 LYS cc_start: 0.9619 (tttt) cc_final: 0.9312 (ttpp) REVERT: KA 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9421 (mtmm) REVERT: KA 117 LYS cc_start: 0.9716 (mmtp) cc_final: 0.9439 (mmmm) REVERT: KA 119 LEU cc_start: 0.9571 (mt) cc_final: 0.9300 (mt) REVERT: V 6 LYS cc_start: 0.9663 (mttt) cc_final: 0.9164 (mtmm) REVERT: V 10 GLU cc_start: 0.9544 (tp30) cc_final: 0.8672 (mm-30) REVERT: V 13 LYS cc_start: 0.9604 (mtpp) cc_final: 0.9128 (mtmm) REVERT: V 15 TYR cc_start: 0.9488 (t80) cc_final: 0.9284 (t80) REVERT: V 24 GLU cc_start: 0.9435 (tp30) cc_final: 0.8967 (tm-30) REVERT: V 27 LYS cc_start: 0.9501 (tttt) cc_final: 0.9225 (ptmm) REVERT: LA 110 GLU cc_start: 0.9625 (tt0) cc_final: 0.9274 (mt-10) REVERT: LA 113 LYS cc_start: 0.9595 (mttt) cc_final: 0.9358 (mtmm) REVERT: LA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9581 (mmmm) REVERT: W 6 LYS cc_start: 0.9628 (mttm) cc_final: 0.9152 (mtmm) REVERT: W 10 GLU cc_start: 0.9605 (tp30) cc_final: 0.9058 (mm-30) REVERT: W 15 TYR cc_start: 0.9619 (t80) cc_final: 0.9292 (t80) REVERT: W 24 GLU cc_start: 0.9419 (tp30) cc_final: 0.9048 (tm-30) REVERT: W 27 LYS cc_start: 0.9582 (tttt) cc_final: 0.9263 (ptmm) REVERT: MA 113 LYS cc_start: 0.9571 (mttt) cc_final: 0.9287 (mtmm) REVERT: MA 117 LYS cc_start: 0.9784 (mttm) cc_final: 0.9432 (mmmm) REVERT: MA 119 LEU cc_start: 0.9621 (mt) cc_final: 0.9258 (mt) REVERT: MA 120 GLU cc_start: 0.9278 (pt0) cc_final: 0.8902 (pt0) REVERT: MA 125 ILE cc_start: 0.9387 (mm) cc_final: 0.9160 (pt) REVERT: X 19 LEU cc_start: 0.9581 (mm) cc_final: 0.9288 (mm) REVERT: X 24 GLU cc_start: 0.9532 (tp30) cc_final: 0.9270 (tm-30) REVERT: X 27 LYS cc_start: 0.9468 (tttt) cc_final: 0.9224 (ptmm) REVERT: NA 113 LYS cc_start: 0.9610 (mttt) cc_final: 0.9373 (mtpp) REVERT: NA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9477 (mmmm) REVERT: NA 119 LEU cc_start: 0.9524 (mt) cc_final: 0.9140 (mt) REVERT: NA 124 GLU cc_start: 0.9569 (mm-30) cc_final: 0.9329 (mm-30) REVERT: Y 20 GLU cc_start: 0.9382 (tm-30) cc_final: 0.9106 (tm-30) REVERT: Y 24 GLU cc_start: 0.9574 (tp30) cc_final: 0.9041 (tm-30) REVERT: OA 119 LEU cc_start: 0.9538 (mt) cc_final: 0.9222 (mt) REVERT: OA 124 GLU cc_start: 0.9618 (mm-30) cc_final: 0.9141 (mm-30) REVERT: Z 13 LYS cc_start: 0.9623 (mtpt) cc_final: 0.9313 (mtmm) REVERT: Z 15 TYR cc_start: 0.9554 (t80) cc_final: 0.9101 (t80) REVERT: Z 19 LEU cc_start: 0.9653 (mm) cc_final: 0.9244 (mm) REVERT: Z 24 GLU cc_start: 0.9564 (tp30) cc_final: 0.9183 (tm-30) REVERT: PA 110 GLU cc_start: 0.9574 (tt0) cc_final: 0.9176 (mt-10) REVERT: PA 113 LYS cc_start: 0.9725 (mttt) cc_final: 0.9370 (mtmm) REVERT: PA 119 LEU cc_start: 0.9642 (mt) cc_final: 0.9395 (mt) REVERT: a 13 LYS cc_start: 0.9593 (mtpt) cc_final: 0.9351 (mtmm) REVERT: a 19 LEU cc_start: 0.9598 (mm) cc_final: 0.9381 (mm) REVERT: a 24 GLU cc_start: 0.9349 (tp30) cc_final: 0.8905 (tm-30) REVERT: QA 106 LYS cc_start: 0.9430 (ptpp) cc_final: 0.9069 (ptpp) REVERT: QA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9472 (mtpp) REVERT: QA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9426 (mmmm) REVERT: QA 119 LEU cc_start: 0.9602 (mt) cc_final: 0.9294 (mt) REVERT: b 6 LYS cc_start: 0.9612 (mttt) cc_final: 0.9239 (mtmm) REVERT: b 10 GLU cc_start: 0.9510 (tp30) cc_final: 0.9070 (mm-30) REVERT: b 20 GLU cc_start: 0.9421 (tm-30) cc_final: 0.9105 (tm-30) REVERT: b 24 GLU cc_start: 0.9496 (tp30) cc_final: 0.9038 (tm-30) REVERT: b 27 LYS cc_start: 0.9588 (tttt) cc_final: 0.9332 (ptmm) REVERT: RA 117 LYS cc_start: 0.9689 (mmmm) cc_final: 0.9371 (mmmm) REVERT: RA 119 LEU cc_start: 0.9450 (mt) cc_final: 0.9166 (mt) REVERT: c 13 LYS cc_start: 0.9651 (mtpp) cc_final: 0.9272 (mtmm) REVERT: c 24 GLU cc_start: 0.9519 (tp30) cc_final: 0.9260 (tm-30) REVERT: c 27 LYS cc_start: 0.9509 (tttt) cc_final: 0.9281 (ptmm) REVERT: SA 110 GLU cc_start: 0.9658 (tt0) cc_final: 0.9398 (tt0) REVERT: SA 117 LYS cc_start: 0.9748 (mttm) cc_final: 0.9380 (mmmm) REVERT: d 6 LYS cc_start: 0.9672 (mtpp) cc_final: 0.9215 (mtmm) REVERT: d 10 GLU cc_start: 0.9491 (mm-30) cc_final: 0.8920 (mm-30) REVERT: d 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9052 (tm-30) REVERT: TA 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9448 (mtpp) REVERT: TA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9391 (mmmm) REVERT: TA 119 LEU cc_start: 0.9434 (mt) cc_final: 0.9041 (mt) REVERT: TA 125 ILE cc_start: 0.9417 (mm) cc_final: 0.9165 (pt) REVERT: e 19 LEU cc_start: 0.9594 (mm) cc_final: 0.9243 (mm) REVERT: UA 110 GLU cc_start: 0.9667 (tt0) cc_final: 0.9162 (tp30) REVERT: UA 113 LYS cc_start: 0.9684 (mtpp) cc_final: 0.9457 (mtpp) REVERT: UA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9437 (mmmm) REVERT: UA 119 LEU cc_start: 0.9294 (mt) cc_final: 0.8890 (mt) REVERT: UA 124 GLU cc_start: 0.9267 (pp20) cc_final: 0.9028 (pp20) REVERT: f 6 LYS cc_start: 0.9544 (mttt) cc_final: 0.9144 (mtmm) REVERT: f 10 GLU cc_start: 0.9550 (tp30) cc_final: 0.9036 (mm-30) REVERT: VA 113 LYS cc_start: 0.9648 (mttt) cc_final: 0.9263 (mttp) REVERT: VA 117 LYS cc_start: 0.9665 (mmtp) cc_final: 0.9436 (mmmm) REVERT: VA 119 LEU cc_start: 0.9668 (mt) cc_final: 0.9415 (mt) REVERT: g 6 LYS cc_start: 0.9559 (mttt) cc_final: 0.9226 (mtpp) REVERT: g 10 GLU cc_start: 0.9448 (tp30) cc_final: 0.8953 (mm-30) REVERT: g 24 GLU cc_start: 0.9370 (tp30) cc_final: 0.9016 (tm-30) REVERT: WA 106 LYS cc_start: 0.9637 (ptpt) cc_final: 0.9418 (ptpp) REVERT: WA 117 LYS cc_start: 0.9708 (mttm) cc_final: 0.9411 (mmmm) REVERT: WA 119 LEU cc_start: 0.9437 (mt) cc_final: 0.9143 (mt) REVERT: WA 120 GLU cc_start: 0.9395 (pt0) cc_final: 0.9161 (pt0) REVERT: h 6 LYS cc_start: 0.9620 (mttt) cc_final: 0.9090 (mtmm) REVERT: h 10 GLU cc_start: 0.9560 (tp30) cc_final: 0.9043 (mm-30) REVERT: h 19 LEU cc_start: 0.9639 (mm) cc_final: 0.9415 (mm) REVERT: XA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9539 (mmmm) REVERT: XA 119 LEU cc_start: 0.9451 (mt) cc_final: 0.9205 (mt) REVERT: i 6 LYS cc_start: 0.9576 (mtpp) cc_final: 0.9300 (mtmm) REVERT: i 15 TYR cc_start: 0.9506 (t80) cc_final: 0.9251 (t80) REVERT: i 24 GLU cc_start: 0.9405 (tp30) cc_final: 0.9055 (tm-30) REVERT: YA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9252 (mt) REVERT: j 6 LYS cc_start: 0.9699 (mtmt) cc_final: 0.9421 (mtmm) REVERT: j 20 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9099 (tm-30) REVERT: j 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9255 (tp30) REVERT: ZA 106 LYS cc_start: 0.9564 (ptpp) cc_final: 0.9235 (ptpp) REVERT: ZA 110 GLU cc_start: 0.9653 (tt0) cc_final: 0.9365 (mt-10) REVERT: ZA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9388 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9626 (mt) cc_final: 0.9352 (mt) REVERT: ZA 120 GLU cc_start: 0.9494 (pt0) cc_final: 0.9146 (pt0) REVERT: k 10 GLU cc_start: 0.9510 (tp30) cc_final: 0.9065 (mm-30) REVERT: k 13 LYS cc_start: 0.9653 (mtpt) cc_final: 0.9281 (mtmm) REVERT: k 17 LYS cc_start: 0.9729 (tttt) cc_final: 0.9467 (tppp) REVERT: k 20 GLU cc_start: 0.9337 (tm-30) cc_final: 0.9001 (tm-30) REVERT: aA 110 GLU cc_start: 0.9644 (tt0) cc_final: 0.9071 (tp30) REVERT: aA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9469 (mtpp) REVERT: aA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9504 (mmmm) REVERT: l 20 GLU cc_start: 0.8997 (tm-30) cc_final: 0.8744 (tm-30) REVERT: bA 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9443 (mttp) REVERT: bA 117 LYS cc_start: 0.9725 (mmtp) cc_final: 0.9495 (mmmm) REVERT: bA 119 LEU cc_start: 0.9686 (mt) cc_final: 0.9458 (mt) REVERT: m 6 LYS cc_start: 0.9478 (mttt) cc_final: 0.8927 (mtmm) REVERT: m 10 GLU cc_start: 0.9522 (tp30) cc_final: 0.9004 (mm-30) REVERT: m 13 LYS cc_start: 0.9653 (mtpt) cc_final: 0.9440 (mtpp) REVERT: m 24 GLU cc_start: 0.9305 (tp30) cc_final: 0.9093 (tm-30) REVERT: cA 106 LYS cc_start: 0.9493 (ptpp) cc_final: 0.9077 (ptpp) REVERT: cA 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9400 (mmmm) REVERT: cA 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9228 (mt) REVERT: cA 120 GLU cc_start: 0.9376 (pt0) cc_final: 0.9055 (pt0) REVERT: n 10 GLU cc_start: 0.9499 (tp30) cc_final: 0.9065 (mm-30) REVERT: dA 117 LYS cc_start: 0.9723 (mttm) cc_final: 0.9399 (mmmm) REVERT: o 15 TYR cc_start: 0.9636 (t80) cc_final: 0.9298 (t80) REVERT: o 24 GLU cc_start: 0.9561 (tp30) cc_final: 0.9199 (tm-30) REVERT: o 27 LYS cc_start: 0.9381 (tttt) cc_final: 0.9062 (ptmm) REVERT: eA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9237 (mt) REVERT: fA 106 LYS cc_start: 0.9507 (ptpt) cc_final: 0.9149 (ptpp) REVERT: fA 110 GLU cc_start: 0.9579 (tt0) cc_final: 0.9166 (mt-10) REVERT: fA 113 LYS cc_start: 0.9571 (mttt) cc_final: 0.9287 (mtmm) REVERT: fA 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9261 (mmmm) REVERT: q 20 GLU cc_start: 0.9369 (tm-30) cc_final: 0.9112 (tm-30) REVERT: q 24 GLU cc_start: 0.9419 (tp30) cc_final: 0.9023 (tm-30) REVERT: gA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9570 (mmmm) REVERT: gA 119 LEU cc_start: 0.9406 (mt) cc_final: 0.9127 (mt) REVERT: r 6 LYS cc_start: 0.9563 (mttt) cc_final: 0.9349 (mtmt) REVERT: r 13 LYS cc_start: 0.9642 (mtpt) cc_final: 0.9393 (mtmm) REVERT: r 20 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8930 (tm-30) REVERT: hA 117 LYS cc_start: 0.9661 (mmtp) cc_final: 0.9407 (mmmm) REVERT: hA 119 LEU cc_start: 0.9582 (mt) cc_final: 0.9342 (mt) REVERT: s 6 LYS cc_start: 0.9600 (mttt) cc_final: 0.9363 (mtmm) REVERT: s 10 GLU cc_start: 0.9505 (mm-30) cc_final: 0.9194 (mm-30) REVERT: s 13 LYS cc_start: 0.9557 (mtpp) cc_final: 0.9281 (mtmm) REVERT: iA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9499 (mmmm) REVERT: iA 119 LEU cc_start: 0.9380 (mt) cc_final: 0.8994 (mt) REVERT: iA 125 ILE cc_start: 0.9512 (mm) cc_final: 0.9301 (tp) REVERT: t 13 LYS cc_start: 0.9713 (mtpt) cc_final: 0.9456 (mtmm) REVERT: t 20 GLU cc_start: 0.9252 (tm-30) cc_final: 0.8949 (tm-30) REVERT: t 24 GLU cc_start: 0.9436 (tp30) cc_final: 0.8768 (tm-30) REVERT: jA 106 LYS cc_start: 0.9575 (ptpp) cc_final: 0.9253 (ptpp) REVERT: jA 110 GLU cc_start: 0.9728 (tt0) cc_final: 0.9277 (mt-10) REVERT: jA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9450 (mmmm) REVERT: jA 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9120 (mt) REVERT: u 6 LYS cc_start: 0.9294 (mtmm) cc_final: 0.9055 (mtmm) REVERT: u 19 LEU cc_start: 0.9551 (mm) cc_final: 0.9311 (mm) REVERT: kA 113 LYS cc_start: 0.9556 (mtpp) cc_final: 0.9324 (mtpp) REVERT: kA 119 LEU cc_start: 0.9626 (mt) cc_final: 0.9408 (mt) REVERT: v 6 LYS cc_start: 0.9644 (mttt) cc_final: 0.9114 (mtmm) REVERT: v 10 GLU cc_start: 0.9611 (tp30) cc_final: 0.9146 (mm-30) REVERT: lA 106 LYS cc_start: 0.9688 (ptpt) cc_final: 0.9462 (ptpp) REVERT: lA 113 LYS cc_start: 0.9666 (mttt) cc_final: 0.9353 (mtpp) REVERT: lA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9427 (mmmm) REVERT: lA 119 LEU cc_start: 0.9591 (mt) cc_final: 0.9303 (mt) REVERT: w 10 GLU cc_start: 0.9584 (tp30) cc_final: 0.9340 (mm-30) REVERT: mA 106 LYS cc_start: 0.9600 (ptpt) cc_final: 0.9377 (ptpp) REVERT: mA 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9419 (mmmm) REVERT: x 15 TYR cc_start: 0.9504 (t80) cc_final: 0.9256 (t80) REVERT: x 19 LEU cc_start: 0.9739 (mm) cc_final: 0.9376 (mm) REVERT: x 24 GLU cc_start: 0.9432 (mm-30) cc_final: 0.9044 (tm-30) REVERT: nA 106 LYS cc_start: 0.9659 (ptpt) cc_final: 0.9271 (ptpp) REVERT: nA 110 GLU cc_start: 0.9568 (tt0) cc_final: 0.9135 (mt-10) REVERT: nA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9333 (mttp) REVERT: nA 119 LEU cc_start: 0.9643 (mt) cc_final: 0.9417 (mt) REVERT: y 6 LYS cc_start: 0.9229 (mtmm) cc_final: 0.8891 (mtmm) REVERT: y 10 GLU cc_start: 0.9616 (tp30) cc_final: 0.9360 (mm-30) REVERT: y 24 GLU cc_start: 0.9529 (tp30) cc_final: 0.9197 (tm-30) REVERT: oA 113 LYS cc_start: 0.9771 (mttt) cc_final: 0.9488 (mtpp) REVERT: oA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9521 (mmmm) REVERT: oA 125 ILE cc_start: 0.9344 (mm) cc_final: 0.9060 (pt) REVERT: z 13 LYS cc_start: 0.9702 (mtpt) cc_final: 0.9430 (mtmm) REVERT: z 19 LEU cc_start: 0.9738 (mm) cc_final: 0.9400 (mm) REVERT: z 20 GLU cc_start: 0.9350 (tm-30) cc_final: 0.9130 (tm-30) REVERT: z 24 GLU cc_start: 0.9666 (tp30) cc_final: 0.9159 (tm-30) REVERT: pA 110 GLU cc_start: 0.9623 (tt0) cc_final: 0.9390 (mt-10) REVERT: pA 117 LYS cc_start: 0.9745 (mttm) cc_final: 0.9411 (mmmm) REVERT: pA 119 LEU cc_start: 0.9517 (mt) cc_final: 0.9215 (mt) outliers start: 1 outliers final: 0 residues processed: 1468 average time/residue: 0.1735 time to fit residues: 381.2570 Evaluate side-chains 1203 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1203 time to evaluate : 0.922 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 23 optimal weight: 0.8980 chunk 181 optimal weight: 4.9990 chunk 190 optimal weight: 7.9990 chunk 53 optimal weight: 0.9980 chunk 88 optimal weight: 5.9990 chunk 67 optimal weight: 6.9990 chunk 17 optimal weight: 6.9990 chunk 103 optimal weight: 10.0000 chunk 85 optimal weight: 1.9990 chunk 49 optimal weight: 0.8980 chunk 29 optimal weight: 1.9990 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: R 29 GLN aA 101 GLN mA 101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3076 r_free = 0.3076 target = 0.048437 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2742 r_free = 0.2742 target = 0.033421 restraints weight = 101653.230| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2791 r_free = 0.2791 target = 0.035065 restraints weight = 55177.427| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2824 r_free = 0.2824 target = 0.036188 restraints weight = 37224.101| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 29)----------------| | r_work = 0.2844 r_free = 0.2844 target = 0.036935 restraints weight = 28538.030| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.2857 r_free = 0.2857 target = 0.037452 restraints weight = 23856.421| |-----------------------------------------------------------------------------| r_work (final): 0.2837 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8635 moved from start: 0.4187 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 23504 Z= 0.114 Angle : 0.490 4.456 31512 Z= 0.270 Chirality : 0.037 0.128 3848 Planarity : 0.002 0.010 3952 Dihedral : 3.706 20.508 3120 Min Nonbonded Distance : 2.490 Molprobity Statistics. All-atom Clashscore : 6.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 2.38 % Favored : 97.62 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 5.31 (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 TYR 0.023 0.002 TYR q 15 HIS 0.004 0.001 HISiA 122 Details of bonding type rmsd covalent geometry : bond 0.00260 (23504) covalent geometry : angle 0.49011 (31512) hydrogen bonds : bond 0.03023 ( 2496) hydrogen bonds : angle 3.84846 ( 7488) *********************** 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 1515 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1515 time to evaluate : 0.924 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 10 GLU cc_start: 0.9514 (mm-30) cc_final: 0.8975 (mm-30) REVERT: A 13 LYS cc_start: 0.9728 (mtpp) cc_final: 0.9409 (mtmm) REVERT: A 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.9287 (tm-30) REVERT: 0 105 LEU cc_start: 0.9586 (mp) cc_final: 0.9368 (mp) REVERT: 0 113 LYS cc_start: 0.9660 (mttt) cc_final: 0.9412 (mtpp) REVERT: 0 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9457 (mmmm) REVERT: 0 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9144 (mt) REVERT: 0 120 GLU cc_start: 0.9451 (pt0) cc_final: 0.9091 (pt0) REVERT: 0 125 ILE cc_start: 0.9379 (mm) cc_final: 0.9135 (pt) REVERT: B 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.8985 (mm-30) REVERT: B 20 GLU cc_start: 0.9425 (tm-30) cc_final: 0.9164 (tm-30) REVERT: B 24 GLU cc_start: 0.9479 (tp30) cc_final: 0.8929 (tm-30) REVERT: B 25 ILE cc_start: 0.9284 (mt) cc_final: 0.9049 (mt) REVERT: 1 117 LYS cc_start: 0.9715 (mttm) cc_final: 0.9378 (mmmm) REVERT: 1 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9084 (mt) REVERT: C 10 GLU cc_start: 0.9557 (tp30) cc_final: 0.8739 (mm-30) REVERT: C 13 LYS cc_start: 0.9658 (mtpt) cc_final: 0.9275 (mtmm) REVERT: C 24 GLU cc_start: 0.9652 (tp30) cc_final: 0.9345 (tm-30) REVERT: 2 106 LYS cc_start: 0.9601 (ptpt) cc_final: 0.9278 (ptpp) REVERT: 2 110 GLU cc_start: 0.9637 (tt0) cc_final: 0.9273 (mt-10) REVERT: 2 113 LYS cc_start: 0.9725 (mttt) cc_final: 0.9416 (mtmm) REVERT: 2 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9474 (mmmm) REVERT: 2 119 LEU cc_start: 0.9470 (mt) cc_final: 0.9236 (mt) REVERT: D 10 GLU cc_start: 0.9503 (tp30) cc_final: 0.8839 (mm-30) REVERT: D 13 LYS cc_start: 0.9665 (mtpt) cc_final: 0.9382 (mtmm) REVERT: D 24 GLU cc_start: 0.9487 (tp30) cc_final: 0.9108 (tm-30) REVERT: D 27 LYS cc_start: 0.9528 (tttt) cc_final: 0.9215 (ptmm) REVERT: 3 106 LYS cc_start: 0.9633 (ptpt) cc_final: 0.9382 (ptpp) REVERT: 3 113 LYS cc_start: 0.9699 (mtpt) cc_final: 0.9452 (mtpp) REVERT: 3 117 LYS cc_start: 0.9709 (mmtp) cc_final: 0.9457 (mmmm) REVERT: 3 119 LEU cc_start: 0.9541 (mt) cc_final: 0.9339 (mt) REVERT: E 6 LYS cc_start: 0.9663 (mttt) cc_final: 0.9416 (mttt) REVERT: E 13 LYS cc_start: 0.9682 (mtpp) cc_final: 0.9362 (mtmm) REVERT: E 15 TYR cc_start: 0.9655 (t80) cc_final: 0.9358 (t80) REVERT: E 24 GLU cc_start: 0.9528 (tp30) cc_final: 0.9178 (tm-30) REVERT: E 27 LYS cc_start: 0.9411 (tttt) cc_final: 0.9209 (ptmm) REVERT: 4 113 LYS cc_start: 0.9669 (mttt) cc_final: 0.9337 (mtmm) REVERT: 4 117 LYS cc_start: 0.9713 (mmtp) cc_final: 0.9467 (mmmm) REVERT: 4 119 LEU cc_start: 0.9595 (mt) cc_final: 0.9293 (mt) REVERT: F 24 GLU cc_start: 0.9381 (tm-30) cc_final: 0.8932 (tm-30) REVERT: F 27 LYS cc_start: 0.9417 (tttt) cc_final: 0.9110 (ptmm) REVERT: 5 106 LYS cc_start: 0.9415 (ptpp) cc_final: 0.9147 (ptpp) REVERT: 5 110 GLU cc_start: 0.9702 (tt0) cc_final: 0.9191 (mt-10) REVERT: 5 113 LYS cc_start: 0.9700 (mttt) cc_final: 0.9424 (mtmm) REVERT: 5 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9551 (mmmm) REVERT: 5 119 LEU cc_start: 0.9552 (mt) cc_final: 0.9188 (mt) REVERT: G 8 ASP cc_start: 0.9730 (m-30) cc_final: 0.9445 (m-30) REVERT: G 20 GLU cc_start: 0.9372 (tm-30) cc_final: 0.9123 (tm-30) REVERT: G 24 GLU cc_start: 0.9424 (tp30) cc_final: 0.9030 (tm-30) REVERT: 6 106 LYS cc_start: 0.9439 (ptpp) cc_final: 0.9040 (ptpp) REVERT: 6 117 LYS cc_start: 0.9714 (mmtp) cc_final: 0.9371 (mmmm) REVERT: H 13 LYS cc_start: 0.9609 (mtpt) cc_final: 0.9289 (mtmm) REVERT: H 20 GLU cc_start: 0.9286 (tm-30) cc_final: 0.9067 (tm-30) REVERT: H 24 GLU cc_start: 0.9574 (tp30) cc_final: 0.9198 (tm-30) REVERT: 7 117 LYS cc_start: 0.9719 (mmtp) cc_final: 0.9418 (mmmm) REVERT: 7 119 LEU cc_start: 0.9486 (mt) cc_final: 0.9276 (mt) REVERT: I 6 LYS cc_start: 0.9646 (mttm) cc_final: 0.9062 (mtmm) REVERT: I 10 GLU cc_start: 0.9468 (tp30) cc_final: 0.9077 (mm-30) REVERT: I 20 GLU cc_start: 0.9366 (tm-30) cc_final: 0.8995 (tm-30) REVERT: I 24 GLU cc_start: 0.9444 (tp30) cc_final: 0.8909 (tm-30) REVERT: 8 113 LYS cc_start: 0.9701 (mttt) cc_final: 0.9331 (mtmm) REVERT: 8 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9437 (mmmm) REVERT: 8 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9254 (mt) REVERT: J 6 LYS cc_start: 0.9752 (mtpp) cc_final: 0.9498 (mtmm) REVERT: J 10 GLU cc_start: 0.9563 (tp30) cc_final: 0.9337 (mm-30) REVERT: J 20 GLU cc_start: 0.9326 (tm-30) cc_final: 0.8972 (tm-30) REVERT: J 24 GLU cc_start: 0.9430 (tp30) cc_final: 0.9052 (tm-30) REVERT: 9 117 LYS cc_start: 0.9717 (mttm) cc_final: 0.9269 (mmmm) REVERT: 9 119 LEU cc_start: 0.9450 (mt) cc_final: 0.9215 (mt) REVERT: 9 125 ILE cc_start: 0.9407 (mm) cc_final: 0.9192 (pt) REVERT: K 13 LYS cc_start: 0.9642 (mtpt) cc_final: 0.9334 (mtmm) REVERT: K 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9297 (mm) REVERT: K 20 GLU cc_start: 0.9285 (tm-30) cc_final: 0.9045 (tm-30) REVERT: AA 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.9252 (mt-10) REVERT: AA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9540 (mmmm) REVERT: AA 120 GLU cc_start: 0.9450 (pt0) cc_final: 0.9190 (pt0) REVERT: L 10 GLU cc_start: 0.9544 (tp30) cc_final: 0.9013 (mm-30) REVERT: L 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.9140 (tm-30) REVERT: L 24 GLU cc_start: 0.9488 (tp30) cc_final: 0.9032 (tm-30) REVERT: L 27 LYS cc_start: 0.9496 (tttt) cc_final: 0.9108 (ptmm) REVERT: BA 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9497 (mtpp) REVERT: BA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9475 (mmmm) REVERT: BA 119 LEU cc_start: 0.9447 (mt) cc_final: 0.9181 (mt) REVERT: BA 125 ILE cc_start: 0.9328 (mm) cc_final: 0.9092 (pt) REVERT: M 6 LYS cc_start: 0.9523 (mttt) cc_final: 0.9064 (mtmm) REVERT: M 10 GLU cc_start: 0.9556 (tp30) cc_final: 0.8908 (mm-30) REVERT: M 24 GLU cc_start: 0.9579 (tp30) cc_final: 0.9052 (tm-30) REVERT: M 25 ILE cc_start: 0.9292 (mt) cc_final: 0.9057 (mt) REVERT: M 27 LYS cc_start: 0.9525 (tttt) cc_final: 0.9271 (ptmm) REVERT: CA 110 GLU cc_start: 0.9712 (tt0) cc_final: 0.9429 (tt0) REVERT: CA 113 LYS cc_start: 0.9636 (mttt) cc_final: 0.9298 (mtmm) REVERT: CA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9302 (mmmm) REVERT: CA 119 LEU cc_start: 0.9534 (mt) cc_final: 0.9316 (mt) REVERT: CA 125 ILE cc_start: 0.9422 (mm) cc_final: 0.9216 (pt) REVERT: N 10 GLU cc_start: 0.9536 (tp30) cc_final: 0.9009 (mm-30) REVERT: N 15 TYR cc_start: 0.9545 (t80) cc_final: 0.9208 (t80) REVERT: N 24 GLU cc_start: 0.9520 (tp30) cc_final: 0.9068 (tm-30) REVERT: DA 113 LYS cc_start: 0.9607 (mtpp) cc_final: 0.9047 (mtmm) REVERT: DA 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9369 (mmmm) REVERT: DA 120 GLU cc_start: 0.9341 (pt0) cc_final: 0.9011 (pt0) REVERT: DA 125 ILE cc_start: 0.9417 (mm) cc_final: 0.9169 (pt) REVERT: O 6 LYS cc_start: 0.9582 (mttm) cc_final: 0.8938 (mtmm) REVERT: O 10 GLU cc_start: 0.9572 (tp30) cc_final: 0.8788 (mm-30) REVERT: O 13 LYS cc_start: 0.9567 (mtpt) cc_final: 0.9210 (mtmm) REVERT: O 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.8912 (tm-30) REVERT: EA 113 LYS cc_start: 0.9729 (mttt) cc_final: 0.9416 (mtmm) REVERT: EA 117 LYS cc_start: 0.9643 (mmtp) cc_final: 0.9341 (mmmm) REVERT: EA 120 GLU cc_start: 0.9314 (pt0) cc_final: 0.9060 (pt0) REVERT: P 10 GLU cc_start: 0.9516 (tp30) cc_final: 0.8788 (mm-30) REVERT: P 13 LYS cc_start: 0.9605 (mtpp) cc_final: 0.9283 (mtmm) REVERT: P 19 LEU cc_start: 0.9680 (mm) cc_final: 0.9253 (mm) REVERT: FA 110 GLU cc_start: 0.9651 (tt0) cc_final: 0.9410 (tt0) REVERT: FA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9413 (mtmm) REVERT: FA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9429 (mmmm) REVERT: FA 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9224 (mt) REVERT: FA 125 ILE cc_start: 0.9311 (mm) cc_final: 0.9022 (pt) REVERT: Q 10 GLU cc_start: 0.9414 (tp30) cc_final: 0.9040 (mm-30) REVERT: Q 20 GLU cc_start: 0.9392 (tm-30) cc_final: 0.9162 (tm-30) REVERT: Q 24 GLU cc_start: 0.9441 (tp30) cc_final: 0.8901 (tm-30) REVERT: Q 27 LYS cc_start: 0.9439 (ttpp) cc_final: 0.9218 (ttpt) REVERT: GA 113 LYS cc_start: 0.9573 (mttt) cc_final: 0.9340 (mtpp) REVERT: GA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9387 (mmmm) REVERT: GA 119 LEU cc_start: 0.9510 (mt) cc_final: 0.9245 (mt) REVERT: GA 120 GLU cc_start: 0.9343 (pt0) cc_final: 0.9003 (pt0) REVERT: HA 106 LYS cc_start: 0.9503 (ptpp) cc_final: 0.9104 (ptpp) REVERT: HA 117 LYS cc_start: 0.9806 (mttm) cc_final: 0.9476 (mmmm) REVERT: HA 119 LEU cc_start: 0.9391 (mt) cc_final: 0.9059 (mt) REVERT: HA 125 ILE cc_start: 0.9343 (mm) cc_final: 0.9114 (tp) REVERT: S 13 LYS cc_start: 0.9601 (mtpt) cc_final: 0.9325 (mtmm) REVERT: S 20 GLU cc_start: 0.9335 (tm-30) cc_final: 0.9038 (tm-30) REVERT: S 24 GLU cc_start: 0.9484 (tp30) cc_final: 0.9193 (tm-30) REVERT: IA 101 GLN cc_start: 0.8688 (mp-120) cc_final: 0.8463 (tm-30) REVERT: IA 106 LYS cc_start: 0.9513 (ptpp) cc_final: 0.9170 (ptpp) REVERT: IA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9437 (mmmm) REVERT: IA 119 LEU cc_start: 0.9450 (mt) cc_final: 0.9123 (mt) REVERT: T 6 LYS cc_start: 0.9650 (mtmt) cc_final: 0.9019 (mtmm) REVERT: T 10 GLU cc_start: 0.9524 (tp30) cc_final: 0.9082 (mm-30) REVERT: T 20 GLU cc_start: 0.9354 (tm-30) cc_final: 0.9122 (tm-30) REVERT: JA 106 LYS cc_start: 0.9467 (ptpp) cc_final: 0.9247 (ptpp) REVERT: JA 113 LYS cc_start: 0.9653 (mttt) cc_final: 0.9432 (mtpp) REVERT: JA 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9349 (mmmm) REVERT: JA 119 LEU cc_start: 0.9590 (mt) cc_final: 0.9361 (mt) REVERT: U 10 GLU cc_start: 0.9500 (tp30) cc_final: 0.8884 (mm-30) REVERT: U 13 LYS cc_start: 0.9609 (mtpp) cc_final: 0.9307 (mtmm) REVERT: U 15 TYR cc_start: 0.9517 (t80) cc_final: 0.9271 (t80) REVERT: U 19 LEU cc_start: 0.9664 (mm) cc_final: 0.9341 (mm) REVERT: U 27 LYS cc_start: 0.9603 (tttt) cc_final: 0.9289 (ttpp) REVERT: KA 113 LYS cc_start: 0.9715 (mttt) cc_final: 0.9381 (mtmm) REVERT: KA 117 LYS cc_start: 0.9709 (mmtp) cc_final: 0.9425 (mmmm) REVERT: KA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9337 (mt) REVERT: KA 125 ILE cc_start: 0.9342 (mm) cc_final: 0.9134 (pt) REVERT: V 6 LYS cc_start: 0.9659 (mttt) cc_final: 0.9155 (mtmm) REVERT: V 10 GLU cc_start: 0.9531 (tp30) cc_final: 0.8760 (mm-30) REVERT: V 13 LYS cc_start: 0.9601 (mtpp) cc_final: 0.9268 (mtmm) REVERT: V 24 GLU cc_start: 0.9442 (tp30) cc_final: 0.8989 (tm-30) REVERT: V 27 LYS cc_start: 0.9499 (tttt) cc_final: 0.9223 (ptmm) REVERT: LA 106 LYS cc_start: 0.9301 (ptpp) cc_final: 0.8953 (ptpp) REVERT: LA 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.9296 (mp0) REVERT: LA 113 LYS cc_start: 0.9577 (mttt) cc_final: 0.9344 (mtmm) REVERT: LA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9323 (mmmm) REVERT: W 6 LYS cc_start: 0.9641 (mttm) cc_final: 0.9058 (mtmm) REVERT: W 10 GLU cc_start: 0.9546 (tp30) cc_final: 0.8974 (mm-30) REVERT: W 15 TYR cc_start: 0.9606 (t80) cc_final: 0.9316 (t80) REVERT: W 24 GLU cc_start: 0.9387 (tp30) cc_final: 0.8966 (tm-30) REVERT: W 27 LYS cc_start: 0.9543 (tttt) cc_final: 0.9232 (ptmm) REVERT: MA 113 LYS cc_start: 0.9568 (mttt) cc_final: 0.9251 (mtmm) REVERT: MA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9328 (mmmm) REVERT: MA 120 GLU cc_start: 0.9349 (pt0) cc_final: 0.9084 (pp20) REVERT: X 8 ASP cc_start: 0.9716 (m-30) cc_final: 0.9502 (m-30) REVERT: X 15 TYR cc_start: 0.9512 (t80) cc_final: 0.9248 (t80) REVERT: X 19 LEU cc_start: 0.9603 (mm) cc_final: 0.9207 (mm) REVERT: X 24 GLU cc_start: 0.9484 (tp30) cc_final: 0.9243 (tm-30) REVERT: X 27 LYS cc_start: 0.9454 (tttt) cc_final: 0.9117 (ptmm) REVERT: NA 113 LYS cc_start: 0.9612 (mttt) cc_final: 0.9411 (mtpp) REVERT: NA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9451 (mmmm) REVERT: NA 119 LEU cc_start: 0.9437 (mt) cc_final: 0.9149 (mt) REVERT: Y 20 GLU cc_start: 0.9370 (tm-30) cc_final: 0.9111 (tm-30) REVERT: Y 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.9052 (tm-30) REVERT: Y 25 ILE cc_start: 0.9302 (mt) cc_final: 0.9098 (mt) REVERT: Y 29 GLN cc_start: 0.8316 (mt0) cc_final: 0.8053 (tp-100) REVERT: OA 119 LEU cc_start: 0.9471 (mt) cc_final: 0.9232 (mt) REVERT: Z 13 LYS cc_start: 0.9626 (mtpt) cc_final: 0.9293 (mtmm) REVERT: Z 24 GLU cc_start: 0.9559 (tp30) cc_final: 0.9181 (tm-30) REVERT: PA 110 GLU cc_start: 0.9582 (tt0) cc_final: 0.9185 (mt-10) REVERT: PA 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9346 (mtmm) REVERT: a 10 GLU cc_start: 0.9506 (tp30) cc_final: 0.9038 (mm-30) REVERT: a 24 GLU cc_start: 0.9302 (tp30) cc_final: 0.8905 (tm-30) REVERT: QA 106 LYS cc_start: 0.9462 (ptpp) cc_final: 0.9181 (ptpp) REVERT: QA 110 GLU cc_start: 0.9703 (mt-10) cc_final: 0.9390 (mt-10) REVERT: QA 117 LYS cc_start: 0.9732 (mttm) cc_final: 0.9429 (mmmm) REVERT: QA 119 LEU cc_start: 0.9522 (mt) cc_final: 0.9229 (mt) REVERT: b 6 LYS cc_start: 0.9597 (mttt) cc_final: 0.9366 (mtmm) REVERT: b 10 GLU cc_start: 0.9495 (tp30) cc_final: 0.9271 (mm-30) REVERT: b 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9071 (tm-30) REVERT: b 24 GLU cc_start: 0.9451 (tp30) cc_final: 0.9028 (tm-30) REVERT: RA 117 LYS cc_start: 0.9724 (mmmm) cc_final: 0.9498 (mmmm) REVERT: RA 119 LEU cc_start: 0.9407 (mt) cc_final: 0.9050 (mt) REVERT: c 19 LEU cc_start: 0.9591 (mm) cc_final: 0.9368 (mm) REVERT: c 24 GLU cc_start: 0.9501 (tp30) cc_final: 0.9250 (tm-30) REVERT: c 27 LYS cc_start: 0.9454 (tttt) cc_final: 0.9215 (ttpp) REVERT: SA 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9374 (mmmm) REVERT: d 6 LYS cc_start: 0.9637 (mtpp) cc_final: 0.9423 (mtmm) REVERT: d 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.9007 (tm-30) REVERT: TA 113 LYS cc_start: 0.9678 (mttt) cc_final: 0.9452 (mtpp) REVERT: TA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9394 (mmmm) REVERT: TA 119 LEU cc_start: 0.9429 (mt) cc_final: 0.9046 (mt) REVERT: e 19 LEU cc_start: 0.9577 (mm) cc_final: 0.9103 (mm) REVERT: UA 110 GLU cc_start: 0.9644 (tt0) cc_final: 0.9113 (tp30) REVERT: UA 113 LYS cc_start: 0.9716 (mtpp) cc_final: 0.9493 (mtpp) REVERT: UA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9444 (mmmm) REVERT: UA 119 LEU cc_start: 0.9242 (mt) cc_final: 0.8993 (mt) REVERT: f 6 LYS cc_start: 0.9537 (mttt) cc_final: 0.9102 (mtmm) REVERT: f 10 GLU cc_start: 0.9531 (tp30) cc_final: 0.9023 (mm-30) REVERT: f 24 GLU cc_start: 0.9220 (tm-30) cc_final: 0.8842 (tm-30) REVERT: VA 106 LYS cc_start: 0.9396 (ptpp) cc_final: 0.9154 (ptpp) REVERT: VA 110 GLU cc_start: 0.9700 (mt-10) cc_final: 0.9480 (mt-10) REVERT: VA 113 LYS cc_start: 0.9639 (mttt) cc_final: 0.9234 (mttm) REVERT: VA 117 LYS cc_start: 0.9666 (mmtp) cc_final: 0.9427 (mmmm) REVERT: VA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9351 (mt) REVERT: g 6 LYS cc_start: 0.9562 (mttt) cc_final: 0.9228 (mtpp) REVERT: g 10 GLU cc_start: 0.9376 (tp30) cc_final: 0.8897 (mm-30) REVERT: g 24 GLU cc_start: 0.9330 (tp30) cc_final: 0.9003 (tm-30) REVERT: g 29 GLN cc_start: 0.8496 (mt0) cc_final: 0.8253 (tp-100) REVERT: WA 106 LYS cc_start: 0.9658 (ptpt) cc_final: 0.9445 (ptpp) REVERT: WA 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9404 (mmmm) REVERT: WA 119 LEU cc_start: 0.9438 (mt) cc_final: 0.9179 (mt) REVERT: WA 120 GLU cc_start: 0.9433 (pt0) cc_final: 0.9157 (pt0) REVERT: h 6 LYS cc_start: 0.9626 (mttt) cc_final: 0.9022 (mtmm) REVERT: h 10 GLU cc_start: 0.9542 (tp30) cc_final: 0.9010 (mm-30) REVERT: h 24 GLU cc_start: 0.9588 (tp30) cc_final: 0.9183 (tm-30) REVERT: XA 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9369 (mmmm) REVERT: i 8 ASP cc_start: 0.9786 (m-30) cc_final: 0.9569 (m-30) REVERT: i 15 TYR cc_start: 0.9510 (t80) cc_final: 0.9280 (t80) REVERT: i 24 GLU cc_start: 0.9394 (tp30) cc_final: 0.8991 (tm-30) REVERT: YA 119 LEU cc_start: 0.9562 (mt) cc_final: 0.9253 (mt) REVERT: j 6 LYS cc_start: 0.9702 (mtmt) cc_final: 0.9436 (mtmm) REVERT: j 20 GLU cc_start: 0.9363 (tm-30) cc_final: 0.9075 (tm-30) REVERT: j 24 GLU cc_start: 0.9516 (tp30) cc_final: 0.9157 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9400 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9566 (mt) cc_final: 0.9325 (mt) REVERT: ZA 120 GLU cc_start: 0.9538 (pt0) cc_final: 0.9188 (pt0) REVERT: k 10 GLU cc_start: 0.9507 (tp30) cc_final: 0.9036 (mm-30) REVERT: k 13 LYS cc_start: 0.9680 (mtpt) cc_final: 0.9295 (mtmm) REVERT: k 17 LYS cc_start: 0.9699 (tttt) cc_final: 0.9482 (tppp) REVERT: k 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8937 (tm-30) REVERT: k 24 GLU cc_start: 0.9628 (tp30) cc_final: 0.9277 (tm-30) REVERT: aA 110 GLU cc_start: 0.9631 (tt0) cc_final: 0.9147 (tp30) REVERT: aA 113 LYS cc_start: 0.9689 (mttt) cc_final: 0.9466 (mtpp) REVERT: aA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9447 (mmmm) REVERT: aA 126 LEU cc_start: 0.8905 (mt) cc_final: 0.8560 (mt) REVERT: l 10 GLU cc_start: 0.9450 (tp30) cc_final: 0.9066 (mm-30) REVERT: l 20 GLU cc_start: 0.8995 (tm-30) cc_final: 0.8690 (tm-30) REVERT: bA 113 LYS cc_start: 0.9680 (mttt) cc_final: 0.9464 (mttp) REVERT: m 6 LYS cc_start: 0.9499 (mttt) cc_final: 0.8903 (mtmm) REVERT: m 10 GLU cc_start: 0.9510 (tp30) cc_final: 0.8982 (mm-30) REVERT: m 24 GLU cc_start: 0.9301 (tp30) cc_final: 0.9081 (tm-30) REVERT: cA 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9408 (mmmm) REVERT: cA 119 LEU cc_start: 0.9484 (mt) cc_final: 0.9198 (mt) REVERT: cA 120 GLU cc_start: 0.9375 (pt0) cc_final: 0.9031 (pt0) REVERT: n 19 LEU cc_start: 0.9649 (mm) cc_final: 0.9320 (mm) REVERT: n 24 GLU cc_start: 0.9518 (mm-30) cc_final: 0.8994 (tm-30) REVERT: dA 110 GLU cc_start: 0.9674 (mt-10) cc_final: 0.9418 (mt-10) REVERT: o 15 TYR cc_start: 0.9631 (t80) cc_final: 0.9122 (t80) REVERT: o 19 LEU cc_start: 0.9450 (mm) cc_final: 0.9075 (mm) REVERT: o 24 GLU cc_start: 0.9547 (tp30) cc_final: 0.9157 (tm-30) REVERT: o 27 LYS cc_start: 0.9353 (tttt) cc_final: 0.9127 (ptmm) REVERT: eA 119 LEU cc_start: 0.9528 (mt) cc_final: 0.9211 (mt) REVERT: fA 106 LYS cc_start: 0.9505 (ptpt) cc_final: 0.9131 (ptpp) REVERT: fA 110 GLU cc_start: 0.9579 (tt0) cc_final: 0.9148 (mt-10) REVERT: fA 113 LYS cc_start: 0.9559 (mttt) cc_final: 0.9277 (mtmm) REVERT: fA 117 LYS cc_start: 0.9717 (mttm) cc_final: 0.9438 (mmmm) REVERT: q 20 GLU cc_start: 0.9316 (tm-30) cc_final: 0.9040 (tm-30) REVERT: q 24 GLU cc_start: 0.9380 (tp30) cc_final: 0.9036 (tm-30) REVERT: gA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9565 (mmmm) REVERT: r 19 LEU cc_start: 0.9609 (mm) cc_final: 0.9324 (mm) REVERT: r 20 GLU cc_start: 0.9250 (tm-30) cc_final: 0.8896 (tm-30) REVERT: hA 117 LYS cc_start: 0.9666 (mmtp) cc_final: 0.9408 (mmmm) REVERT: s 6 LYS cc_start: 0.9590 (mttt) cc_final: 0.9338 (mtmm) REVERT: s 20 GLU cc_start: 0.9314 (tm-30) cc_final: 0.9063 (tm-30) REVERT: s 24 GLU cc_start: 0.9558 (tp30) cc_final: 0.9208 (tm-30) REVERT: iA 117 LYS cc_start: 0.9827 (mttm) cc_final: 0.9408 (mmmm) REVERT: iA 119 LEU cc_start: 0.9371 (mt) cc_final: 0.9049 (mt) REVERT: iA 120 GLU cc_start: 0.9337 (pt0) cc_final: 0.9037 (pp20) REVERT: iA 125 ILE cc_start: 0.9479 (mm) cc_final: 0.9255 (tp) REVERT: iA 126 LEU cc_start: 0.8986 (mt) cc_final: 0.8781 (mt) REVERT: t 10 GLU cc_start: 0.9513 (tp30) cc_final: 0.8933 (mm-30) REVERT: t 13 LYS cc_start: 0.9706 (mtpt) cc_final: 0.9430 (mtmm) REVERT: t 20 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8916 (tm-30) REVERT: t 24 GLU cc_start: 0.9387 (tp30) cc_final: 0.8800 (tm-30) REVERT: t 25 ILE cc_start: 0.9507 (mt) cc_final: 0.9304 (mt) REVERT: jA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9492 (mmmm) REVERT: jA 119 LEU cc_start: 0.9408 (mt) cc_final: 0.9121 (mt) REVERT: u 6 LYS cc_start: 0.9221 (mtmm) cc_final: 0.8956 (mtmm) REVERT: v 10 GLU cc_start: 0.9562 (tp30) cc_final: 0.9044 (mm-30) REVERT: lA 106 LYS cc_start: 0.9684 (ptpt) cc_final: 0.9436 (ptpp) REVERT: lA 113 LYS cc_start: 0.9689 (mttt) cc_final: 0.9401 (mtpp) REVERT: lA 117 LYS cc_start: 0.9757 (mttm) cc_final: 0.9437 (mmmm) REVERT: lA 119 LEU cc_start: 0.9570 (mt) cc_final: 0.9261 (mt) REVERT: mA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9405 (mmmm) REVERT: x 15 TYR cc_start: 0.9493 (t80) cc_final: 0.9281 (t80) REVERT: x 19 LEU cc_start: 0.9746 (mm) cc_final: 0.9404 (mm) REVERT: x 24 GLU cc_start: 0.9450 (mm-30) cc_final: 0.9017 (tm-30) REVERT: nA 106 LYS cc_start: 0.9648 (ptpt) cc_final: 0.9241 (ptpp) REVERT: nA 110 GLU cc_start: 0.9558 (tt0) cc_final: 0.9112 (mt-10) REVERT: nA 113 LYS cc_start: 0.9691 (mttt) cc_final: 0.9328 (mttp) REVERT: nA 117 LYS cc_start: 0.9751 (mmtp) cc_final: 0.9549 (mmmm) REVERT: y 10 GLU cc_start: 0.9605 (tp30) cc_final: 0.9294 (mm-30) REVERT: y 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9187 (tm-30) REVERT: y 29 GLN cc_start: 0.8915 (mt0) cc_final: 0.8714 (tp-100) REVERT: oA 113 LYS cc_start: 0.9764 (mttt) cc_final: 0.9480 (mtpp) REVERT: oA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9532 (mmmm) REVERT: oA 125 ILE cc_start: 0.9300 (mm) cc_final: 0.9086 (pt) REVERT: z 13 LYS cc_start: 0.9722 (mtpt) cc_final: 0.9465 (mtmm) REVERT: z 15 TYR cc_start: 0.9585 (t80) cc_final: 0.9374 (t80) REVERT: z 19 LEU cc_start: 0.9748 (mm) cc_final: 0.9262 (mm) REVERT: z 20 GLU cc_start: 0.9331 (tm-30) cc_final: 0.9123 (tm-30) REVERT: z 24 GLU cc_start: 0.9619 (tp30) cc_final: 0.9173 (tm-30) REVERT: pA 110 GLU cc_start: 0.9626 (tt0) cc_final: 0.9354 (mt-10) REVERT: pA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9422 (mmmm) REVERT: pA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9121 (mt) outliers start: 0 outliers final: 0 residues processed: 1515 average time/residue: 0.1716 time to fit residues: 390.1943 Evaluate side-chains 1225 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1225 time to evaluate : 0.957 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 126 optimal weight: 4.9990 chunk 206 optimal weight: 5.9990 chunk 181 optimal weight: 1.9990 chunk 29 optimal weight: 4.9990 chunk 61 optimal weight: 0.9980 chunk 133 optimal weight: 10.0000 chunk 18 optimal weight: 4.9990 chunk 90 optimal weight: 4.9990 chunk 51 optimal weight: 1.9990 chunk 150 optimal weight: 9.9990 chunk 6 optimal weight: 8.9990 overall best weight: 2.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 29 GLN r 22 HIS hA 101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3015 r_free = 0.3015 target = 0.045520 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2643 r_free = 0.2643 target = 0.031001 restraints weight = 100745.391| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.2695 r_free = 0.2695 target = 0.032610 restraints weight = 54902.209| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 36)----------------| | r_work = 0.2728 r_free = 0.2728 target = 0.033712 restraints weight = 36797.342| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.2750 r_free = 0.2750 target = 0.034463 restraints weight = 27989.929| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.2764 r_free = 0.2764 target = 0.034985 restraints weight = 23212.599| |-----------------------------------------------------------------------------| r_work (final): 0.2747 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8726 moved from start: 0.4603 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 23504 Z= 0.153 Angle : 0.556 6.155 31512 Z= 0.318 Chirality : 0.037 0.125 3848 Planarity : 0.002 0.014 3952 Dihedral : 3.881 37.766 3120 Min Nonbonded Distance : 2.437 Molprobity Statistics. All-atom Clashscore : 9.54 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.18 % Allowed : 1.01 % 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 4.65 (0.13), residues: 2808 helix: 3.02 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.031 0.002 TYR v 15 HIS 0.005 0.002 HISIA 122 Details of bonding type rmsd covalent geometry : bond 0.00340 (23504) covalent geometry : angle 0.55610 (31512) hydrogen bonds : bond 0.03322 ( 2496) hydrogen bonds : angle 4.13722 ( 7488) *********************** 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 1463 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1459 time to evaluate : 0.919 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: A 10 GLU cc_start: 0.9528 (mm-30) cc_final: 0.8613 (mm-30) REVERT: A 13 LYS cc_start: 0.9764 (mtpp) cc_final: 0.9409 (mtmm) REVERT: A 24 GLU cc_start: 0.9497 (tp30) cc_final: 0.9274 (tm-30) REVERT: 0 113 LYS cc_start: 0.9688 (mttt) cc_final: 0.9402 (mtpp) REVERT: 0 117 LYS cc_start: 0.9825 (mttm) cc_final: 0.9494 (mmmm) REVERT: 0 119 LEU cc_start: 0.9497 (mt) cc_final: 0.9127 (mt) REVERT: 0 120 GLU cc_start: 0.9465 (pt0) cc_final: 0.9158 (pt0) REVERT: 0 125 ILE cc_start: 0.9394 (mm) cc_final: 0.9145 (pt) REVERT: B 13 LYS cc_start: 0.9678 (mtpp) cc_final: 0.9288 (mtmm) REVERT: B 20 GLU cc_start: 0.9421 (tm-30) cc_final: 0.9162 (tm-30) REVERT: B 24 GLU cc_start: 0.9461 (tp30) cc_final: 0.8942 (tm-30) REVERT: B 25 ILE cc_start: 0.9332 (mt) cc_final: 0.9105 (mt) REVERT: 1 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9402 (mmmm) REVERT: C 13 LYS cc_start: 0.9720 (mtpt) cc_final: 0.9440 (mtmm) REVERT: C 24 GLU cc_start: 0.9639 (tp30) cc_final: 0.9352 (tm-30) REVERT: 2 106 LYS cc_start: 0.9617 (ptpt) cc_final: 0.9264 (ptpp) REVERT: 2 110 GLU cc_start: 0.9613 (tt0) cc_final: 0.9258 (mt-10) REVERT: 2 113 LYS cc_start: 0.9742 (mttt) cc_final: 0.9404 (mtmm) REVERT: 2 117 LYS cc_start: 0.9687 (mmtp) cc_final: 0.9462 (mmmm) REVERT: 2 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9315 (mt) REVERT: D 13 LYS cc_start: 0.9665 (mtpt) cc_final: 0.9311 (mtmm) REVERT: D 24 GLU cc_start: 0.9492 (tp30) cc_final: 0.9100 (tm-30) REVERT: D 27 LYS cc_start: 0.9569 (tttt) cc_final: 0.9259 (ptmm) REVERT: 3 113 LYS cc_start: 0.9727 (mtpt) cc_final: 0.9473 (mtpp) REVERT: 3 117 LYS cc_start: 0.9708 (mmtp) cc_final: 0.9468 (mmmm) REVERT: 3 119 LEU cc_start: 0.9619 (mt) cc_final: 0.9351 (mt) REVERT: E 6 LYS cc_start: 0.9658 (mttt) cc_final: 0.9413 (mttt) REVERT: E 13 LYS cc_start: 0.9699 (mtpp) cc_final: 0.9383 (mtmm) REVERT: E 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9169 (tm-30) REVERT: E 27 LYS cc_start: 0.9455 (tttt) cc_final: 0.9243 (ptmm) REVERT: 4 113 LYS cc_start: 0.9692 (mttt) cc_final: 0.9374 (mtmm) REVERT: 4 117 LYS cc_start: 0.9738 (mmtp) cc_final: 0.9292 (mmmm) REVERT: 4 120 GLU cc_start: 0.9470 (pt0) cc_final: 0.9257 (pp20) REVERT: F 10 GLU cc_start: 0.9524 (tp30) cc_final: 0.8978 (mm-30) REVERT: F 19 LEU cc_start: 0.9543 (mm) cc_final: 0.9305 (mm) REVERT: F 24 GLU cc_start: 0.9462 (tm-30) cc_final: 0.9019 (tm-30) REVERT: F 27 LYS cc_start: 0.9452 (tttt) cc_final: 0.9190 (ptmm) REVERT: 5 110 GLU cc_start: 0.9685 (tt0) cc_final: 0.9191 (mt-10) REVERT: 5 113 LYS cc_start: 0.9726 (mttt) cc_final: 0.9431 (mtmm) REVERT: 5 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9529 (mmmm) REVERT: 5 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9144 (mt) REVERT: G 8 ASP cc_start: 0.9710 (m-30) cc_final: 0.9486 (m-30) REVERT: G 20 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9102 (tm-30) REVERT: G 24 GLU cc_start: 0.9392 (tp30) cc_final: 0.8932 (tm-30) REVERT: 6 117 LYS cc_start: 0.9751 (mmtp) cc_final: 0.9484 (mmmm) REVERT: H 13 LYS cc_start: 0.9665 (mtpt) cc_final: 0.9375 (mtmm) REVERT: H 20 GLU cc_start: 0.9263 (tm-30) cc_final: 0.9038 (tm-30) REVERT: H 24 GLU cc_start: 0.9556 (tp30) cc_final: 0.9175 (tm-30) REVERT: 7 117 LYS cc_start: 0.9768 (mmtp) cc_final: 0.9434 (mmmm) REVERT: 7 119 LEU cc_start: 0.9523 (mt) cc_final: 0.9296 (mt) REVERT: I 6 LYS cc_start: 0.9690 (mttm) cc_final: 0.9424 (mtmm) REVERT: I 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.9001 (tm-30) REVERT: I 24 GLU cc_start: 0.9419 (tp30) cc_final: 0.8936 (tm-30) REVERT: 8 113 LYS cc_start: 0.9747 (mttt) cc_final: 0.9362 (mtmm) REVERT: 8 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9418 (mmmm) REVERT: 8 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9231 (mt) REVERT: J 6 LYS cc_start: 0.9739 (mtpp) cc_final: 0.9515 (mtmm) REVERT: J 10 GLU cc_start: 0.9538 (tp30) cc_final: 0.9314 (mm-30) REVERT: J 20 GLU cc_start: 0.9281 (tm-30) cc_final: 0.8973 (tm-30) REVERT: J 24 GLU cc_start: 0.9449 (tp30) cc_final: 0.8985 (tm-30) REVERT: 9 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9410 (mmmm) REVERT: 9 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9164 (mt) REVERT: 9 125 ILE cc_start: 0.9442 (mm) cc_final: 0.9209 (pt) REVERT: K 13 LYS cc_start: 0.9678 (mtpt) cc_final: 0.9420 (mtmm) REVERT: K 19 LEU cc_start: 0.9581 (mm) cc_final: 0.9278 (mm) REVERT: AA 106 LYS cc_start: 0.9573 (ptpt) cc_final: 0.9297 (ptpp) REVERT: AA 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.9213 (mt-10) REVERT: AA 117 LYS cc_start: 0.9832 (mttm) cc_final: 0.9565 (mmmm) REVERT: AA 120 GLU cc_start: 0.9495 (pt0) cc_final: 0.9231 (pt0) REVERT: L 8 ASP cc_start: 0.9722 (m-30) cc_final: 0.9514 (m-30) REVERT: L 10 GLU cc_start: 0.9556 (tp30) cc_final: 0.9054 (mm-30) REVERT: L 20 GLU cc_start: 0.9364 (tm-30) cc_final: 0.9160 (tm-30) REVERT: L 24 GLU cc_start: 0.9478 (tp30) cc_final: 0.9005 (tm-30) REVERT: L 27 LYS cc_start: 0.9606 (tttt) cc_final: 0.9246 (ptmm) REVERT: BA 113 LYS cc_start: 0.9728 (mttt) cc_final: 0.9517 (mtpp) REVERT: BA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9473 (mmmm) REVERT: BA 119 LEU cc_start: 0.9449 (mt) cc_final: 0.9180 (mt) REVERT: BA 125 ILE cc_start: 0.9316 (mm) cc_final: 0.9079 (pt) REVERT: M 13 LYS cc_start: 0.9675 (mtpp) cc_final: 0.9415 (mtmm) REVERT: M 24 GLU cc_start: 0.9573 (tp30) cc_final: 0.9341 (tm-30) REVERT: M 27 LYS cc_start: 0.9541 (tttt) cc_final: 0.9174 (ttpp) REVERT: CA 110 GLU cc_start: 0.9687 (tt0) cc_final: 0.9425 (tt0) REVERT: CA 113 LYS cc_start: 0.9685 (mttt) cc_final: 0.9354 (mtmm) REVERT: CA 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9466 (mmmm) REVERT: CA 119 LEU cc_start: 0.9588 (mt) cc_final: 0.9268 (mt) REVERT: N 10 GLU cc_start: 0.9474 (tp30) cc_final: 0.8944 (mm-30) REVERT: N 15 TYR cc_start: 0.9590 (t80) cc_final: 0.9207 (t80) REVERT: N 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9091 (tm-30) REVERT: DA 113 LYS cc_start: 0.9647 (mtpp) cc_final: 0.9298 (mtmm) REVERT: DA 117 LYS cc_start: 0.9740 (mttm) cc_final: 0.9346 (mmmm) REVERT: DA 120 GLU cc_start: 0.9355 (pt0) cc_final: 0.9034 (pt0) REVERT: O 6 LYS cc_start: 0.9608 (mttm) cc_final: 0.9335 (mttt) REVERT: O 13 LYS cc_start: 0.9623 (mtpt) cc_final: 0.9298 (mtmm) REVERT: O 24 GLU cc_start: 0.9469 (tp30) cc_final: 0.8972 (tm-30) REVERT: EA 113 LYS cc_start: 0.9707 (mttt) cc_final: 0.9504 (mtpp) REVERT: EA 117 LYS cc_start: 0.9676 (mmtp) cc_final: 0.9395 (mmmm) REVERT: EA 119 LEU cc_start: 0.9606 (mt) cc_final: 0.9336 (mt) REVERT: P 13 LYS cc_start: 0.9612 (mtpp) cc_final: 0.9295 (mtmm) REVERT: P 19 LEU cc_start: 0.9644 (mm) cc_final: 0.9429 (mm) REVERT: P 24 GLU cc_start: 0.9378 (tm-30) cc_final: 0.8980 (tm-30) REVERT: FA 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9443 (mtmm) REVERT: FA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9476 (mmmm) REVERT: FA 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9263 (mt) REVERT: FA 125 ILE cc_start: 0.9323 (mm) cc_final: 0.8999 (pt) REVERT: Q 10 GLU cc_start: 0.9379 (tp30) cc_final: 0.9000 (mm-30) REVERT: Q 20 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9136 (tm-30) REVERT: Q 24 GLU cc_start: 0.9420 (tp30) cc_final: 0.8902 (tm-30) REVERT: Q 27 LYS cc_start: 0.9452 (ttpp) cc_final: 0.9220 (ttpt) REVERT: GA 106 LYS cc_start: 0.9429 (ptpp) cc_final: 0.9078 (ptpp) REVERT: GA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9453 (mmmm) REVERT: GA 119 LEU cc_start: 0.9592 (mt) cc_final: 0.9343 (mt) REVERT: GA 120 GLU cc_start: 0.9434 (pt0) cc_final: 0.9148 (pt0) REVERT: R 10 GLU cc_start: 0.9527 (mm-30) cc_final: 0.8858 (mm-30) REVERT: HA 106 LYS cc_start: 0.9512 (ptpp) cc_final: 0.9079 (ptpp) REVERT: HA 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9487 (mmmm) REVERT: HA 119 LEU cc_start: 0.9442 (mt) cc_final: 0.9121 (mt) REVERT: S 13 LYS cc_start: 0.9690 (mtpt) cc_final: 0.9365 (mtmm) REVERT: S 24 GLU cc_start: 0.9466 (tp30) cc_final: 0.9141 (tm-30) REVERT: IA 101 GLN cc_start: 0.8731 (mp-120) cc_final: 0.8476 (tm-30) REVERT: IA 106 LYS cc_start: 0.9567 (ptpp) cc_final: 0.9208 (ptpp) REVERT: IA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9489 (mmmm) REVERT: IA 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9297 (mt) REVERT: T 6 LYS cc_start: 0.9670 (mtmt) cc_final: 0.8975 (mtmm) REVERT: T 8 ASP cc_start: 0.9803 (m-30) cc_final: 0.9590 (m-30) REVERT: T 10 GLU cc_start: 0.9493 (tp30) cc_final: 0.9035 (mm-30) REVERT: T 26 LEU cc_start: 0.9553 (mm) cc_final: 0.9316 (mm) REVERT: JA 106 LYS cc_start: 0.9481 (ptpp) cc_final: 0.9206 (ptpp) REVERT: JA 113 LYS cc_start: 0.9710 (mttt) cc_final: 0.9451 (mtpp) REVERT: JA 117 LYS cc_start: 0.9695 (mmtp) cc_final: 0.9449 (mmmm) REVERT: JA 119 LEU cc_start: 0.9611 (mt) cc_final: 0.9354 (mt) REVERT: U 8 ASP cc_start: 0.9770 (m-30) cc_final: 0.9518 (m-30) REVERT: U 13 LYS cc_start: 0.9635 (mtpp) cc_final: 0.9338 (mtmm) REVERT: U 19 LEU cc_start: 0.9629 (mm) cc_final: 0.9314 (mm) REVERT: U 27 LYS cc_start: 0.9631 (tttt) cc_final: 0.9314 (ttpp) REVERT: KA 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9390 (mtmm) REVERT: KA 117 LYS cc_start: 0.9733 (mmtp) cc_final: 0.9425 (mmmm) REVERT: V 10 GLU cc_start: 0.9503 (tp30) cc_final: 0.8608 (mm-30) REVERT: V 13 LYS cc_start: 0.9646 (mtpp) cc_final: 0.9135 (mtmm) REVERT: V 15 TYR cc_start: 0.9491 (t80) cc_final: 0.9210 (t80) REVERT: V 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.9027 (tm-30) REVERT: V 27 LYS cc_start: 0.9533 (tttt) cc_final: 0.9264 (ptmm) REVERT: LA 106 LYS cc_start: 0.9322 (ptpp) cc_final: 0.8861 (ptpp) REVERT: LA 110 GLU cc_start: 0.9628 (tt0) cc_final: 0.9346 (mp0) REVERT: LA 113 LYS cc_start: 0.9623 (mttt) cc_final: 0.9417 (mtmm) REVERT: LA 117 LYS cc_start: 0.9731 (mttm) cc_final: 0.9318 (mmmm) REVERT: W 13 LYS cc_start: 0.9645 (mtpp) cc_final: 0.9362 (mtmm) REVERT: W 24 GLU cc_start: 0.9406 (tp30) cc_final: 0.8967 (tm-30) REVERT: W 27 LYS cc_start: 0.9568 (tttt) cc_final: 0.9331 (ptmm) REVERT: MA 110 GLU cc_start: 0.9645 (tt0) cc_final: 0.9212 (mt-10) REVERT: MA 113 LYS cc_start: 0.9583 (mttt) cc_final: 0.9308 (mtmm) REVERT: MA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9425 (mmmm) REVERT: MA 120 GLU cc_start: 0.9379 (pt0) cc_final: 0.9036 (pt0) REVERT: X 10 GLU cc_start: 0.9495 (mm-30) cc_final: 0.8977 (mm-30) REVERT: X 13 LYS cc_start: 0.9625 (mtpp) cc_final: 0.9213 (mtmm) REVERT: X 19 LEU cc_start: 0.9567 (mm) cc_final: 0.9214 (mm) REVERT: X 24 GLU cc_start: 0.9488 (tp30) cc_final: 0.9263 (tm-30) REVERT: X 27 LYS cc_start: 0.9480 (tttt) cc_final: 0.9217 (ptmm) REVERT: NA 113 LYS cc_start: 0.9653 (mttt) cc_final: 0.9442 (mtpp) REVERT: NA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9525 (mmmm) REVERT: NA 119 LEU cc_start: 0.9516 (mt) cc_final: 0.9187 (mt) REVERT: NA 120 GLU cc_start: 0.9354 (pt0) cc_final: 0.9129 (pt0) REVERT: Y 8 ASP cc_start: 0.9677 (m-30) cc_final: 0.9469 (m-30) REVERT: Y 20 GLU cc_start: 0.9324 (tm-30) cc_final: 0.9053 (tm-30) REVERT: Y 24 GLU cc_start: 0.9516 (tp30) cc_final: 0.9033 (tm-30) REVERT: OA 119 LEU cc_start: 0.9518 (mt) cc_final: 0.9187 (mt) REVERT: Z 13 LYS cc_start: 0.9672 (mtpt) cc_final: 0.9356 (mtmm) REVERT: Z 24 GLU cc_start: 0.9557 (tp30) cc_final: 0.9209 (tm-30) REVERT: PA 110 GLU cc_start: 0.9572 (tt0) cc_final: 0.9153 (mt-10) REVERT: PA 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9340 (mtmm) REVERT: PA 117 LYS cc_start: 0.9716 (mmtp) cc_final: 0.9465 (mmmm) REVERT: PA 119 LEU cc_start: 0.9664 (mt) cc_final: 0.9372 (mt) REVERT: a 24 GLU cc_start: 0.9317 (tp30) cc_final: 0.8905 (tm-30) REVERT: QA 110 GLU cc_start: 0.9688 (mt-10) cc_final: 0.9370 (mt-10) REVERT: QA 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9350 (mmmm) REVERT: QA 119 LEU cc_start: 0.9601 (mt) cc_final: 0.9344 (mt) REVERT: b 6 LYS cc_start: 0.9628 (mttt) cc_final: 0.9175 (mtmm) REVERT: b 10 GLU cc_start: 0.9482 (tp30) cc_final: 0.9018 (mm-30) REVERT: b 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9051 (tm-30) REVERT: b 24 GLU cc_start: 0.9437 (tp30) cc_final: 0.9067 (tm-30) REVERT: RA 117 LYS cc_start: 0.9765 (mmmm) cc_final: 0.9497 (mmmm) REVERT: RA 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9131 (mt) REVERT: c 13 LYS cc_start: 0.9635 (mtpp) cc_final: 0.9289 (mtmm) REVERT: c 19 LEU cc_start: 0.9615 (mm) cc_final: 0.9312 (mm) REVERT: SA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9421 (mmmm) REVERT: SA 119 LEU cc_start: 0.9434 (mt) cc_final: 0.9195 (mt) REVERT: d 8 ASP cc_start: 0.9712 (m-30) cc_final: 0.9440 (m-30) REVERT: d 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9045 (tm-30) REVERT: TA 106 LYS cc_start: 0.9474 (ptpp) cc_final: 0.9239 (ptpp) REVERT: TA 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9469 (mtpp) REVERT: TA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9298 (mmmm) REVERT: TA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9145 (mt) REVERT: TA 124 GLU cc_start: 0.9625 (mm-30) cc_final: 0.9409 (mm-30) REVERT: e 10 GLU cc_start: 0.9409 (mm-30) cc_final: 0.9182 (mm-30) REVERT: e 19 LEU cc_start: 0.9613 (mm) cc_final: 0.9193 (mm) REVERT: e 24 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8853 (tm-30) REVERT: UA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9482 (mmmm) REVERT: UA 119 LEU cc_start: 0.9424 (mt) cc_final: 0.9097 (mt) REVERT: UA 124 GLU cc_start: 0.9276 (pp20) cc_final: 0.9014 (pp20) REVERT: f 6 LYS cc_start: 0.9577 (mttt) cc_final: 0.9065 (mtmm) REVERT: f 10 GLU cc_start: 0.9540 (tp30) cc_final: 0.9050 (mm-30) REVERT: f 24 GLU cc_start: 0.9339 (tm-30) cc_final: 0.8890 (tm-30) REVERT: VA 113 LYS cc_start: 0.9648 (mttt) cc_final: 0.9291 (mtmm) REVERT: VA 117 LYS cc_start: 0.9718 (mmtp) cc_final: 0.9443 (mmmm) REVERT: VA 127 LYS cc_start: 0.8938 (ptpp) cc_final: 0.8655 (ptpp) REVERT: g 6 LYS cc_start: 0.9583 (mttt) cc_final: 0.9014 (mtpp) REVERT: g 10 GLU cc_start: 0.9367 (tp30) cc_final: 0.8932 (mm-30) REVERT: g 24 GLU cc_start: 0.9342 (tp30) cc_final: 0.9030 (tm-30) REVERT: g 29 GLN cc_start: 0.8704 (mt0) cc_final: 0.8316 (tp-100) REVERT: WA 106 LYS cc_start: 0.9652 (ptpt) cc_final: 0.9402 (ptpp) REVERT: WA 117 LYS cc_start: 0.9738 (mttm) cc_final: 0.9391 (mmmm) REVERT: WA 120 GLU cc_start: 0.9449 (pt0) cc_final: 0.9152 (pt0) REVERT: h 6 LYS cc_start: 0.9676 (mttt) cc_final: 0.8983 (mtmm) REVERT: h 10 GLU cc_start: 0.9494 (tp30) cc_final: 0.8864 (mm-30) REVERT: h 13 LYS cc_start: 0.9705 (mtpp) cc_final: 0.9382 (mtmm) REVERT: h 19 LEU cc_start: 0.9651 (mm) cc_final: 0.9285 (mm) REVERT: h 24 GLU cc_start: 0.9625 (tp30) cc_final: 0.9199 (tm-30) REVERT: XA 117 LYS cc_start: 0.9707 (mttm) cc_final: 0.9384 (mmmm) REVERT: i 6 LYS cc_start: 0.9597 (mtpp) cc_final: 0.8982 (mtmm) REVERT: i 8 ASP cc_start: 0.9790 (m-30) cc_final: 0.9580 (m-30) REVERT: i 10 GLU cc_start: 0.9505 (tp30) cc_final: 0.9065 (mm-30) REVERT: i 24 GLU cc_start: 0.9406 (tp30) cc_final: 0.9062 (tm-30) REVERT: YA 117 LYS cc_start: 0.9609 (mmmm) cc_final: 0.9372 (mmmm) REVERT: YA 118 ILE cc_start: 0.9594 (tt) cc_final: 0.9344 (pt) REVERT: j 24 GLU cc_start: 0.9493 (tp30) cc_final: 0.9145 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9388 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9649 (mt) cc_final: 0.9355 (mt) REVERT: ZA 120 GLU cc_start: 0.9515 (pt0) cc_final: 0.9131 (pt0) REVERT: ZA 125 ILE cc_start: 0.9492 (mm) cc_final: 0.9251 (pt) REVERT: k 10 GLU cc_start: 0.9495 (tp30) cc_final: 0.9027 (mm-30) REVERT: k 13 LYS cc_start: 0.9735 (mtpt) cc_final: 0.9340 (mtmm) REVERT: k 17 LYS cc_start: 0.9746 (tttt) cc_final: 0.9478 (tppp) REVERT: k 20 GLU cc_start: 0.9300 (tm-30) cc_final: 0.8930 (tm-30) REVERT: k 24 GLU cc_start: 0.9618 (tp30) cc_final: 0.9256 (tm-30) REVERT: aA 110 GLU cc_start: 0.9617 (tt0) cc_final: 0.9077 (tp30) REVERT: aA 113 LYS cc_start: 0.9729 (mttt) cc_final: 0.9474 (mtpp) REVERT: aA 117 LYS cc_start: 0.9784 (mttm) cc_final: 0.9466 (mmmm) REVERT: aA 124 GLU cc_start: 0.9596 (mm-30) cc_final: 0.9174 (mm-30) REVERT: l 20 GLU cc_start: 0.9001 (tm-30) cc_final: 0.8481 (tm-30) REVERT: l 24 GLU cc_start: 0.9460 (mm-30) cc_final: 0.8937 (mm-30) REVERT: bA 113 LYS cc_start: 0.9665 (mttt) cc_final: 0.9403 (mttp) REVERT: bA 117 LYS cc_start: 0.9713 (mmtp) cc_final: 0.9409 (mmmm) REVERT: bA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9291 (mt) REVERT: m 13 LYS cc_start: 0.9706 (mtpp) cc_final: 0.9392 (mtmm) REVERT: cA 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9471 (mmmm) REVERT: cA 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9232 (mt) REVERT: cA 120 GLU cc_start: 0.9397 (pt0) cc_final: 0.9023 (pt0) REVERT: n 10 GLU cc_start: 0.9494 (tp30) cc_final: 0.8996 (mm-30) REVERT: n 15 TYR cc_start: 0.9492 (t80) cc_final: 0.9265 (t80) REVERT: n 19 LEU cc_start: 0.9673 (mm) cc_final: 0.9340 (mm) REVERT: dA 106 LYS cc_start: 0.9441 (ptpp) cc_final: 0.8917 (ptpp) REVERT: dA 110 GLU cc_start: 0.9670 (mt-10) cc_final: 0.9404 (mt-10) REVERT: dA 117 LYS cc_start: 0.9778 (mmtp) cc_final: 0.9509 (mmmm) REVERT: dA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9351 (mt) REVERT: o 10 GLU cc_start: 0.9473 (mm-30) cc_final: 0.8851 (mm-30) REVERT: o 15 TYR cc_start: 0.9663 (t80) cc_final: 0.9364 (t80) REVERT: o 19 LEU cc_start: 0.9495 (mm) cc_final: 0.9041 (mm) REVERT: o 24 GLU cc_start: 0.9530 (tp30) cc_final: 0.9162 (tm-30) REVERT: o 27 LYS cc_start: 0.9365 (tttt) cc_final: 0.9142 (ptmm) REVERT: eA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9221 (mt) REVERT: p 24 GLU cc_start: 0.9541 (tp30) cc_final: 0.9294 (tm-30) REVERT: fA 106 LYS cc_start: 0.9505 (ptpt) cc_final: 0.9175 (ptpp) REVERT: fA 110 GLU cc_start: 0.9545 (tt0) cc_final: 0.9080 (mt-10) REVERT: fA 113 LYS cc_start: 0.9613 (mttt) cc_final: 0.9308 (mtmm) REVERT: fA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9459 (mmmm) REVERT: fA 120 GLU cc_start: 0.9293 (pt0) cc_final: 0.9083 (pt0) REVERT: fA 125 ILE cc_start: 0.9358 (mm) cc_final: 0.9144 (pt) REVERT: q 8 ASP cc_start: 0.9702 (m-30) cc_final: 0.9462 (m-30) REVERT: q 20 GLU cc_start: 0.9322 (tm-30) cc_final: 0.9066 (tm-30) REVERT: q 24 GLU cc_start: 0.9353 (tp30) cc_final: 0.9053 (tm-30) REVERT: gA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9567 (mmmm) REVERT: gA 119 LEU cc_start: 0.9491 (mt) cc_final: 0.9240 (mt) REVERT: r 20 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8947 (tm-30) REVERT: r 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9185 (tm-30) REVERT: hA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9309 (mtmm) REVERT: hA 117 LYS cc_start: 0.9665 (mmtp) cc_final: 0.9405 (mmmm) REVERT: hA 119 LEU cc_start: 0.9593 (mt) cc_final: 0.9307 (mt) REVERT: s 6 LYS cc_start: 0.9602 (mttt) cc_final: 0.9380 (mtmm) REVERT: s 24 GLU cc_start: 0.9565 (tp30) cc_final: 0.9271 (tm-30) REVERT: iA 117 LYS cc_start: 0.9820 (mttm) cc_final: 0.9361 (mmmm) REVERT: iA 119 LEU cc_start: 0.9438 (mt) cc_final: 0.9105 (mt) REVERT: iA 120 GLU cc_start: 0.9213 (pt0) cc_final: 0.8939 (pp20) REVERT: iA 125 ILE cc_start: 0.9530 (mm) cc_final: 0.9262 (tp) REVERT: iA 126 LEU cc_start: 0.9035 (mt) cc_final: 0.8796 (mt) REVERT: t 12 LEU cc_start: 0.9695 (mm) cc_final: 0.9492 (mm) REVERT: t 13 LYS cc_start: 0.9775 (mtpt) cc_final: 0.9183 (mtmm) REVERT: t 20 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8905 (tm-30) REVERT: t 24 GLU cc_start: 0.9389 (tp30) cc_final: 0.8842 (tm-30) REVERT: jA 117 LYS cc_start: 0.9818 (mttm) cc_final: 0.9515 (mmmm) REVERT: jA 119 LEU cc_start: 0.9516 (mt) cc_final: 0.9165 (mt) REVERT: u 19 LEU cc_start: 0.9600 (mm) cc_final: 0.9363 (mm) REVERT: kA 117 LYS cc_start: 0.9638 (mmmm) cc_final: 0.9427 (mmmm) REVERT: v 10 GLU cc_start: 0.9563 (tp30) cc_final: 0.9040 (mm-30) REVERT: lA 106 LYS cc_start: 0.9686 (ptpt) cc_final: 0.9445 (ptpp) REVERT: lA 113 LYS cc_start: 0.9691 (mttt) cc_final: 0.9402 (mtpp) REVERT: lA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9467 (mmmm) REVERT: w 13 LYS cc_start: 0.9723 (mtpp) cc_final: 0.9394 (mtmm) REVERT: mA 106 LYS cc_start: 0.9501 (ptpp) cc_final: 0.9126 (ptpp) REVERT: mA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9413 (mmmm) REVERT: x 13 LYS cc_start: 0.9687 (mtpp) cc_final: 0.9128 (mtmm) REVERT: x 19 LEU cc_start: 0.9766 (mm) cc_final: 0.9484 (mm) REVERT: x 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.9208 (tm-30) REVERT: nA 106 LYS cc_start: 0.9655 (ptpt) cc_final: 0.9238 (ptpp) REVERT: nA 110 GLU cc_start: 0.9580 (tt0) cc_final: 0.9099 (mt-10) REVERT: nA 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9320 (mttp) REVERT: y 24 GLU cc_start: 0.9501 (tp30) cc_final: 0.9160 (tm-30) REVERT: oA 106 LYS cc_start: 0.9536 (ptpp) cc_final: 0.9327 (ptpp) REVERT: oA 113 LYS cc_start: 0.9768 (mttt) cc_final: 0.9495 (mtpp) REVERT: oA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9562 (mmmm) REVERT: oA 125 ILE cc_start: 0.9339 (mm) cc_final: 0.9073 (tp) REVERT: z 13 LYS cc_start: 0.9715 (mtpt) cc_final: 0.9445 (mtmm) REVERT: z 19 LEU cc_start: 0.9745 (mm) cc_final: 0.9404 (mm) REVERT: z 24 GLU cc_start: 0.9611 (tp30) cc_final: 0.9192 (tm-30) REVERT: pA 110 GLU cc_start: 0.9626 (tt0) cc_final: 0.9358 (mt-10) REVERT: pA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9357 (mmmm) REVERT: pA 119 LEU cc_start: 0.9601 (mt) cc_final: 0.9297 (mt) REVERT: pA 120 GLU cc_start: 0.9364 (OUTLIER) cc_final: 0.9133 (pm20) outliers start: 4 outliers final: 0 residues processed: 1459 average time/residue: 0.1732 time to fit residues: 379.7312 Evaluate side-chains 1199 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1198 time to evaluate : 0.805 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 54 optimal weight: 8.9990 chunk 105 optimal weight: 0.9990 chunk 148 optimal weight: 2.9990 chunk 20 optimal weight: 0.8980 chunk 46 optimal weight: 9.9990 chunk 28 optimal weight: 9.9990 chunk 146 optimal weight: 6.9990 chunk 151 optimal weight: 9.9990 chunk 134 optimal weight: 5.9990 chunk 62 optimal weight: 7.9990 chunk 178 optimal weight: 0.7980 overall best weight: 2.3386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: FA 122 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3015 r_free = 0.3015 target = 0.045625 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 30)----------------| | r_work = 0.2632 r_free = 0.2632 target = 0.030703 restraints weight = 99936.912| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 30)----------------| | r_work = 0.2684 r_free = 0.2684 target = 0.032275 restraints weight = 55544.905| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.2718 r_free = 0.2718 target = 0.033375 restraints weight = 37642.558| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.2740 r_free = 0.2740 target = 0.034121 restraints weight = 28757.916| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 30)----------------| | r_work = 0.2754 r_free = 0.2754 target = 0.034613 restraints weight = 23920.107| |-----------------------------------------------------------------------------| r_work (final): 0.2744 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8694 moved from start: 0.4945 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 23504 Z= 0.138 Angle : 0.565 5.429 31512 Z= 0.318 Chirality : 0.038 0.148 3848 Planarity : 0.002 0.015 3952 Dihedral : 4.029 45.294 3120 Min Nonbonded Distance : 2.424 Molprobity Statistics. All-atom Clashscore : 8.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.04 % Favored : 99.96 % Rotamer: Outliers : 0.60 % Allowed : 1.47 % Favored : 97.94 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 4.46 (0.14), residues: 2808 helix: 2.90 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.034 0.002 TYR X 15 HIS 0.006 0.001 HIS G 22 Details of bonding type rmsd covalent geometry : bond 0.00308 (23504) covalent geometry : angle 0.56485 (31512) hydrogen bonds : bond 0.03229 ( 2496) hydrogen bonds : angle 4.06235 ( 7488) *********************** 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 1457 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 1444 time to evaluate : 0.927 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: A 10 GLU cc_start: 0.9518 (mm-30) cc_final: 0.8553 (mm-30) REVERT: A 13 LYS cc_start: 0.9764 (mtpp) cc_final: 0.9388 (mtmm) REVERT: A 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.9315 (tm-30) REVERT: 0 113 LYS cc_start: 0.9685 (mttt) cc_final: 0.9370 (mtpp) REVERT: 0 117 LYS cc_start: 0.9817 (mttm) cc_final: 0.9485 (mmmm) REVERT: 0 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9140 (mt) REVERT: 0 120 GLU cc_start: 0.9468 (pt0) cc_final: 0.9109 (pt0) REVERT: 0 125 ILE cc_start: 0.9418 (mm) cc_final: 0.9167 (pt) REVERT: B 13 LYS cc_start: 0.9652 (mtpp) cc_final: 0.9278 (mtmm) REVERT: B 20 GLU cc_start: 0.9455 (tm-30) cc_final: 0.9177 (tm-30) REVERT: B 24 GLU cc_start: 0.9470 (tp30) cc_final: 0.9023 (tm-30) REVERT: B 25 ILE cc_start: 0.9317 (mt) cc_final: 0.9104 (mt) REVERT: 1 117 LYS cc_start: 0.9702 (mttm) cc_final: 0.9337 (mmmm) REVERT: 1 119 LEU cc_start: 0.9599 (mt) cc_final: 0.9251 (mt) REVERT: C 13 LYS cc_start: 0.9697 (mtpt) cc_final: 0.9414 (mtmm) REVERT: C 24 GLU cc_start: 0.9588 (tp30) cc_final: 0.9356 (tm-30) REVERT: 2 106 LYS cc_start: 0.9617 (ptpt) cc_final: 0.9274 (ptpp) REVERT: 2 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.9270 (mt-10) REVERT: 2 113 LYS cc_start: 0.9740 (mttt) cc_final: 0.9421 (mtmm) REVERT: 2 119 LEU cc_start: 0.9510 (mt) cc_final: 0.9191 (mt) REVERT: D 13 LYS cc_start: 0.9658 (mtpt) cc_final: 0.9273 (mtmm) REVERT: D 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9131 (tm-30) REVERT: D 27 LYS cc_start: 0.9530 (tttt) cc_final: 0.9212 (ptmm) REVERT: 3 113 LYS cc_start: 0.9699 (mtpt) cc_final: 0.9428 (mtpp) REVERT: 3 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9408 (mmmm) REVERT: 3 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9338 (mt) REVERT: 3 124 GLU cc_start: 0.9110 (pp20) cc_final: 0.8893 (pp20) REVERT: E 6 LYS cc_start: 0.9625 (mttt) cc_final: 0.9363 (mttt) REVERT: E 13 LYS cc_start: 0.9691 (mtpp) cc_final: 0.9377 (mtmm) REVERT: E 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9162 (tm-30) REVERT: E 27 LYS cc_start: 0.9422 (tttt) cc_final: 0.9192 (ptmm) REVERT: 4 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9388 (mtmm) REVERT: 4 117 LYS cc_start: 0.9723 (mmtp) cc_final: 0.9461 (mmmm) REVERT: 4 119 LEU cc_start: 0.9625 (mt) cc_final: 0.9367 (mt) REVERT: F 19 LEU cc_start: 0.9517 (mm) cc_final: 0.9300 (mm) REVERT: F 24 GLU cc_start: 0.9353 (tm-30) cc_final: 0.9009 (tm-30) REVERT: F 27 LYS cc_start: 0.9409 (tttt) cc_final: 0.8991 (ttpp) REVERT: 5 110 GLU cc_start: 0.9688 (tt0) cc_final: 0.9148 (mt-10) REVERT: 5 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9397 (mtmm) REVERT: 5 117 LYS cc_start: 0.9834 (mttm) cc_final: 0.9617 (mmmm) REVERT: 5 119 LEU cc_start: 0.9504 (mt) cc_final: 0.9197 (mt) REVERT: G 8 ASP cc_start: 0.9722 (m-30) cc_final: 0.9514 (m-30) REVERT: G 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.9091 (tm-30) REVERT: G 24 GLU cc_start: 0.9404 (tp30) cc_final: 0.8917 (tm-30) REVERT: G 26 LEU cc_start: 0.9513 (mm) cc_final: 0.9278 (mm) REVERT: 6 106 LYS cc_start: 0.9468 (ptpp) cc_final: 0.9213 (ptpp) REVERT: 6 117 LYS cc_start: 0.9754 (mmtp) cc_final: 0.9496 (mmmm) REVERT: 6 119 LEU cc_start: 0.9422 (mt) cc_final: 0.9120 (mt) REVERT: H 13 LYS cc_start: 0.9667 (mtpt) cc_final: 0.9399 (mtmm) REVERT: H 20 GLU cc_start: 0.9311 (tm-30) cc_final: 0.9062 (tm-30) REVERT: H 24 GLU cc_start: 0.9562 (tp30) cc_final: 0.9173 (tm-30) REVERT: 7 117 LYS cc_start: 0.9759 (mmtp) cc_final: 0.9460 (mmmm) REVERT: 7 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9224 (mt) REVERT: I 6 LYS cc_start: 0.9674 (mttm) cc_final: 0.8999 (mtmm) REVERT: I 10 GLU cc_start: 0.9483 (tp30) cc_final: 0.8983 (mm-30) REVERT: I 20 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9035 (tm-30) REVERT: I 24 GLU cc_start: 0.9474 (tp30) cc_final: 0.9000 (tm-30) REVERT: 8 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9390 (mmmm) REVERT: 8 119 LEU cc_start: 0.9487 (mt) cc_final: 0.9161 (mt) REVERT: J 6 LYS cc_start: 0.9712 (mtpp) cc_final: 0.9320 (mtmm) REVERT: J 10 GLU cc_start: 0.9568 (tp30) cc_final: 0.9334 (mm-30) REVERT: J 20 GLU cc_start: 0.9345 (tm-30) cc_final: 0.9028 (tm-30) REVERT: J 24 GLU cc_start: 0.9484 (tp30) cc_final: 0.9026 (tm-30) REVERT: 9 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9363 (mmmm) REVERT: 9 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9210 (mt) REVERT: 9 120 GLU cc_start: 0.9299 (OUTLIER) cc_final: 0.9054 (pm20) REVERT: 9 125 ILE cc_start: 0.9443 (mm) cc_final: 0.9197 (pt) REVERT: K 13 LYS cc_start: 0.9635 (mtpt) cc_final: 0.9353 (mtmm) REVERT: K 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9299 (mm) REVERT: K 20 GLU cc_start: 0.9345 (tm-30) cc_final: 0.9132 (tm-30) REVERT: K 24 GLU cc_start: 0.9444 (tp30) cc_final: 0.9099 (tm-30) REVERT: AA 106 LYS cc_start: 0.9577 (ptpt) cc_final: 0.9330 (ptpp) REVERT: AA 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.9264 (mt-10) REVERT: AA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9539 (mmmm) REVERT: AA 120 GLU cc_start: 0.9476 (pt0) cc_final: 0.9234 (pt0) REVERT: L 8 ASP cc_start: 0.9761 (m-30) cc_final: 0.9531 (m-30) REVERT: L 10 GLU cc_start: 0.9584 (tp30) cc_final: 0.9065 (mm-30) REVERT: L 24 GLU cc_start: 0.9511 (tp30) cc_final: 0.8981 (tm-30) REVERT: L 27 LYS cc_start: 0.9592 (tttt) cc_final: 0.9244 (ptmm) REVERT: BA 113 LYS cc_start: 0.9696 (mttt) cc_final: 0.9493 (mtpp) REVERT: BA 117 LYS cc_start: 0.9824 (mttm) cc_final: 0.9505 (mmmm) REVERT: BA 119 LEU cc_start: 0.9429 (mt) cc_final: 0.9135 (mt) REVERT: M 13 LYS cc_start: 0.9668 (mtpp) cc_final: 0.9388 (mtmm) REVERT: M 24 GLU cc_start: 0.9564 (tp30) cc_final: 0.9108 (tm-30) REVERT: M 27 LYS cc_start: 0.9505 (tttt) cc_final: 0.9140 (ttpp) REVERT: CA 106 LYS cc_start: 0.9495 (ptpp) cc_final: 0.9113 (ptpp) REVERT: CA 113 LYS cc_start: 0.9674 (mttt) cc_final: 0.9349 (mtmm) REVERT: CA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9298 (mmmm) REVERT: CA 119 LEU cc_start: 0.9554 (mt) cc_final: 0.9327 (mt) REVERT: N 15 TYR cc_start: 0.9577 (t80) cc_final: 0.9191 (t80) REVERT: N 24 GLU cc_start: 0.9514 (tp30) cc_final: 0.9149 (tm-30) REVERT: DA 106 LYS cc_start: 0.9556 (ptmm) cc_final: 0.9244 (ptpp) REVERT: DA 113 LYS cc_start: 0.9646 (mtpp) cc_final: 0.9089 (mtmm) REVERT: DA 117 LYS cc_start: 0.9723 (mttm) cc_final: 0.9348 (mmmm) REVERT: DA 120 GLU cc_start: 0.9353 (pt0) cc_final: 0.8997 (pt0) REVERT: DA 125 ILE cc_start: 0.9431 (mm) cc_final: 0.9187 (pt) REVERT: O 8 ASP cc_start: 0.9743 (m-30) cc_final: 0.9522 (m-30) REVERT: O 13 LYS cc_start: 0.9610 (mtpt) cc_final: 0.9296 (mtmm) REVERT: O 24 GLU cc_start: 0.9487 (tp30) cc_final: 0.9006 (tm-30) REVERT: O 26 LEU cc_start: 0.9545 (mm) cc_final: 0.9305 (mm) REVERT: EA 106 LYS cc_start: 0.9519 (ptpp) cc_final: 0.9273 (ptpp) REVERT: EA 113 LYS cc_start: 0.9698 (mttt) cc_final: 0.9415 (mtmm) REVERT: EA 117 LYS cc_start: 0.9668 (mmtp) cc_final: 0.9415 (mmmm) REVERT: EA 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9228 (mt) REVERT: P 13 LYS cc_start: 0.9598 (mtpp) cc_final: 0.9278 (mtmm) REVERT: P 20 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9147 (tm-30) REVERT: P 24 GLU cc_start: 0.9402 (tm-30) cc_final: 0.8983 (tm-30) REVERT: FA 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9398 (mtmm) REVERT: FA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9535 (mmmm) REVERT: FA 119 LEU cc_start: 0.9545 (mt) cc_final: 0.9214 (mt) REVERT: Q 10 GLU cc_start: 0.9409 (tp30) cc_final: 0.8994 (mm-30) REVERT: Q 20 GLU cc_start: 0.9423 (tm-30) cc_final: 0.9180 (tm-30) REVERT: Q 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.8992 (tm-30) REVERT: Q 27 LYS cc_start: 0.9358 (ttpp) cc_final: 0.9141 (ttpt) REVERT: GA 113 LYS cc_start: 0.9674 (mtpt) cc_final: 0.9366 (mtmm) REVERT: GA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9441 (mmmm) REVERT: GA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9302 (mt) REVERT: GA 120 GLU cc_start: 0.9411 (pt0) cc_final: 0.9038 (pt0) REVERT: R 10 GLU cc_start: 0.9544 (mm-30) cc_final: 0.8865 (mm-30) REVERT: HA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9448 (mmmm) REVERT: HA 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9063 (mt) REVERT: HA 125 ILE cc_start: 0.9416 (mm) cc_final: 0.9144 (pt) REVERT: S 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9348 (mtmm) REVERT: IA 101 GLN cc_start: 0.8750 (mp-120) cc_final: 0.8538 (tm-30) REVERT: IA 106 LYS cc_start: 0.9534 (ptpp) cc_final: 0.9185 (ptpp) REVERT: IA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9456 (mmmm) REVERT: IA 119 LEU cc_start: 0.9456 (mt) cc_final: 0.9193 (mt) REVERT: T 6 LYS cc_start: 0.9657 (mtmt) cc_final: 0.8825 (mtmm) REVERT: T 10 GLU cc_start: 0.9522 (tp30) cc_final: 0.9021 (mm-30) REVERT: T 26 LEU cc_start: 0.9474 (mm) cc_final: 0.9135 (mm) REVERT: JA 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9486 (mtpp) REVERT: JA 117 LYS cc_start: 0.9774 (mmtp) cc_final: 0.9524 (mmmm) REVERT: JA 119 LEU cc_start: 0.9497 (mt) cc_final: 0.9220 (mt) REVERT: U 8 ASP cc_start: 0.9761 (m-30) cc_final: 0.9532 (m-30) REVERT: U 13 LYS cc_start: 0.9618 (mtpp) cc_final: 0.9298 (mtmm) REVERT: U 19 LEU cc_start: 0.9653 (mm) cc_final: 0.9316 (mm) REVERT: U 27 LYS cc_start: 0.9535 (tttt) cc_final: 0.9227 (ttpp) REVERT: KA 113 LYS cc_start: 0.9711 (mttt) cc_final: 0.9396 (mtmm) REVERT: KA 117 LYS cc_start: 0.9734 (mmtp) cc_final: 0.9477 (mmmm) REVERT: KA 125 ILE cc_start: 0.9502 (mm) cc_final: 0.9279 (mm) REVERT: V 13 LYS cc_start: 0.9661 (mtpp) cc_final: 0.9346 (mtmm) REVERT: V 15 TYR cc_start: 0.9486 (t80) cc_final: 0.9155 (t80) REVERT: V 24 GLU cc_start: 0.9469 (tp30) cc_final: 0.9017 (tm-30) REVERT: V 27 LYS cc_start: 0.9500 (tttt) cc_final: 0.9217 (ptmm) REVERT: LA 106 LYS cc_start: 0.9323 (ptpp) cc_final: 0.8877 (ptpp) REVERT: LA 110 GLU cc_start: 0.9636 (tt0) cc_final: 0.9341 (mp0) REVERT: LA 113 LYS cc_start: 0.9623 (mttt) cc_final: 0.9407 (mtmm) REVERT: LA 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9322 (mmmm) REVERT: LA 119 LEU cc_start: 0.9527 (mt) cc_final: 0.9285 (mt) REVERT: W 13 LYS cc_start: 0.9641 (mtpp) cc_final: 0.9364 (mtmm) REVERT: W 24 GLU cc_start: 0.9397 (tp30) cc_final: 0.8974 (tm-30) REVERT: W 27 LYS cc_start: 0.9553 (tttt) cc_final: 0.9311 (ptmm) REVERT: MA 113 LYS cc_start: 0.9546 (mttt) cc_final: 0.9303 (mtmm) REVERT: MA 117 LYS cc_start: 0.9737 (mttm) cc_final: 0.9363 (mmmm) REVERT: MA 119 LEU cc_start: 0.9540 (mt) cc_final: 0.9307 (mt) REVERT: MA 120 GLU cc_start: 0.9327 (pt0) cc_final: 0.9000 (pt0) REVERT: X 10 GLU cc_start: 0.9523 (mm-30) cc_final: 0.9053 (mm-30) REVERT: X 13 LYS cc_start: 0.9625 (mtpp) cc_final: 0.9260 (mtmm) REVERT: X 19 LEU cc_start: 0.9580 (mm) cc_final: 0.9310 (mm) REVERT: X 24 GLU cc_start: 0.9506 (tp30) cc_final: 0.9300 (tm-30) REVERT: X 27 LYS cc_start: 0.9497 (tttt) cc_final: 0.9215 (ptmm) REVERT: NA 113 LYS cc_start: 0.9636 (mttt) cc_final: 0.9428 (mtpp) REVERT: NA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9510 (mmmm) REVERT: NA 119 LEU cc_start: 0.9531 (mt) cc_final: 0.9202 (mt) REVERT: NA 120 GLU cc_start: 0.9374 (pt0) cc_final: 0.9134 (pt0) REVERT: Y 4 ILE cc_start: 0.9553 (mt) cc_final: 0.9339 (mt) REVERT: Y 20 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9120 (tm-30) REVERT: Y 24 GLU cc_start: 0.9471 (tp30) cc_final: 0.9067 (tm-30) REVERT: OA 119 LEU cc_start: 0.9476 (mt) cc_final: 0.9124 (mt) REVERT: OA 124 GLU cc_start: 0.9609 (mm-30) cc_final: 0.9198 (mm-30) REVERT: Z 10 GLU cc_start: 0.9525 (tp30) cc_final: 0.8956 (mm-30) REVERT: Z 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9424 (mtmm) REVERT: Z 19 LEU cc_start: 0.9604 (mm) cc_final: 0.9257 (mm) REVERT: Z 24 GLU cc_start: 0.9586 (tp30) cc_final: 0.9249 (tm-30) REVERT: PA 110 GLU cc_start: 0.9585 (tt0) cc_final: 0.9134 (mt-10) REVERT: PA 113 LYS cc_start: 0.9726 (mttt) cc_final: 0.9358 (mtmm) REVERT: PA 117 LYS cc_start: 0.9686 (mmtp) cc_final: 0.9447 (mmmm) REVERT: PA 119 LEU cc_start: 0.9566 (mt) cc_final: 0.9266 (mt) REVERT: a 19 LEU cc_start: 0.9564 (mm) cc_final: 0.9359 (mm) REVERT: a 24 GLU cc_start: 0.9348 (tp30) cc_final: 0.8988 (tm-30) REVERT: QA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9463 (mmmm) REVERT: QA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9155 (mt) REVERT: QA 120 GLU cc_start: 0.9577 (pm20) cc_final: 0.9200 (pm20) REVERT: b 20 GLU cc_start: 0.9407 (tm-30) cc_final: 0.9074 (tm-30) REVERT: b 24 GLU cc_start: 0.9463 (tp30) cc_final: 0.9186 (tm-30) REVERT: RA 117 LYS cc_start: 0.9749 (mmmm) cc_final: 0.9485 (mmmm) REVERT: RA 119 LEU cc_start: 0.9391 (mt) cc_final: 0.9084 (mt) REVERT: c 13 LYS cc_start: 0.9607 (mtpp) cc_final: 0.9253 (mtmm) REVERT: c 19 LEU cc_start: 0.9591 (mm) cc_final: 0.9271 (mm) REVERT: c 20 GLU cc_start: 0.9397 (tm-30) cc_final: 0.9137 (tm-30) REVERT: c 24 GLU cc_start: 0.9230 (tm-30) cc_final: 0.9000 (tm-30) REVERT: SA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9413 (mmmm) REVERT: SA 119 LEU cc_start: 0.9333 (mt) cc_final: 0.9114 (mt) REVERT: d 8 ASP cc_start: 0.9689 (m-30) cc_final: 0.9476 (m-30) REVERT: d 10 GLU cc_start: 0.9474 (mm-30) cc_final: 0.8845 (mm-30) REVERT: d 24 GLU cc_start: 0.9539 (tp30) cc_final: 0.9074 (tm-30) REVERT: TA 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9472 (mtpp) REVERT: TA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9408 (mmmm) REVERT: TA 119 LEU cc_start: 0.9402 (mt) cc_final: 0.8947 (mt) REVERT: TA 120 GLU cc_start: 0.9488 (pm20) cc_final: 0.9126 (pm20) REVERT: e 10 GLU cc_start: 0.9501 (mm-30) cc_final: 0.9231 (mm-30) REVERT: e 19 LEU cc_start: 0.9606 (mm) cc_final: 0.9183 (mm) REVERT: e 24 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8804 (tm-30) REVERT: UA 113 LYS cc_start: 0.9732 (mtpp) cc_final: 0.9332 (mtmm) REVERT: UA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9491 (mmmm) REVERT: UA 119 LEU cc_start: 0.9399 (mt) cc_final: 0.9020 (mt) REVERT: f 6 LYS cc_start: 0.9550 (mttt) cc_final: 0.9030 (mtmm) REVERT: f 10 GLU cc_start: 0.9542 (tp30) cc_final: 0.9017 (mm-30) REVERT: f 24 GLU cc_start: 0.9351 (tm-30) cc_final: 0.8919 (tm-30) REVERT: VA 113 LYS cc_start: 0.9647 (mttt) cc_final: 0.9281 (mtmm) REVERT: VA 117 LYS cc_start: 0.9767 (mmtp) cc_final: 0.9361 (mmmm) REVERT: g 6 LYS cc_start: 0.9553 (mttt) cc_final: 0.9157 (mtmm) REVERT: g 8 ASP cc_start: 0.9722 (m-30) cc_final: 0.9457 (m-30) REVERT: g 10 GLU cc_start: 0.9454 (tp30) cc_final: 0.8928 (mm-30) REVERT: g 24 GLU cc_start: 0.9381 (tp30) cc_final: 0.9064 (tm-30) REVERT: g 29 GLN cc_start: 0.8628 (mt0) cc_final: 0.8263 (tp-100) REVERT: WA 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9307 (mmmm) REVERT: WA 119 LEU cc_start: 0.9527 (mt) cc_final: 0.9278 (mt) REVERT: WA 120 GLU cc_start: 0.9407 (pt0) cc_final: 0.8995 (pt0) REVERT: h 13 LYS cc_start: 0.9683 (mtpp) cc_final: 0.9391 (mtmm) REVERT: XA 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9248 (mt) REVERT: i 6 LYS cc_start: 0.9631 (mtpp) cc_final: 0.9006 (mtmm) REVERT: i 10 GLU cc_start: 0.9528 (tp30) cc_final: 0.9017 (mm-30) REVERT: i 24 GLU cc_start: 0.9422 (tp30) cc_final: 0.8964 (tm-30) REVERT: YA 118 ILE cc_start: 0.9588 (tt) cc_final: 0.9339 (pt) REVERT: j 24 GLU cc_start: 0.9536 (tp30) cc_final: 0.9144 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9399 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9542 (mt) cc_final: 0.9315 (mt) REVERT: ZA 120 GLU cc_start: 0.9482 (pt0) cc_final: 0.9268 (pt0) REVERT: k 10 GLU cc_start: 0.9527 (tp30) cc_final: 0.9059 (mm-30) REVERT: k 13 LYS cc_start: 0.9733 (mtpt) cc_final: 0.9350 (mtmm) REVERT: k 17 LYS cc_start: 0.9743 (tttt) cc_final: 0.9478 (tppp) REVERT: k 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.8987 (tm-30) REVERT: k 24 GLU cc_start: 0.9637 (tp30) cc_final: 0.9264 (tm-30) REVERT: aA 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.9046 (tp30) REVERT: aA 113 LYS cc_start: 0.9715 (mttt) cc_final: 0.9489 (mtpp) REVERT: aA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9444 (mmmm) REVERT: l 20 GLU cc_start: 0.9030 (tm-30) cc_final: 0.8517 (tm-30) REVERT: l 24 GLU cc_start: 0.9503 (mm-30) cc_final: 0.8959 (mm-30) REVERT: bA 117 LYS cc_start: 0.9717 (mmtp) cc_final: 0.9505 (mmmm) REVERT: bA 119 LEU cc_start: 0.9433 (mt) cc_final: 0.9143 (mt) REVERT: m 13 LYS cc_start: 0.9704 (mtpp) cc_final: 0.9377 (mtmm) REVERT: m 24 GLU cc_start: 0.9205 (tm-30) cc_final: 0.8951 (tm-30) REVERT: cA 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9490 (mmmm) REVERT: cA 119 LEU cc_start: 0.9510 (mt) cc_final: 0.9235 (mt) REVERT: cA 120 GLU cc_start: 0.9372 (pt0) cc_final: 0.9127 (pt0) REVERT: n 15 TYR cc_start: 0.9502 (t80) cc_final: 0.9232 (t80) REVERT: n 19 LEU cc_start: 0.9644 (mm) cc_final: 0.9368 (mm) REVERT: dA 106 LYS cc_start: 0.9436 (ptpp) cc_final: 0.8914 (ptpp) REVERT: dA 110 GLU cc_start: 0.9679 (mt-10) cc_final: 0.9415 (mt-10) REVERT: dA 117 LYS cc_start: 0.9738 (mmtp) cc_final: 0.9522 (mmmm) REVERT: dA 119 LEU cc_start: 0.9521 (mt) cc_final: 0.9231 (mt) REVERT: o 10 GLU cc_start: 0.9518 (mm-30) cc_final: 0.8834 (mm-30) REVERT: o 15 TYR cc_start: 0.9669 (t80) cc_final: 0.9303 (t80) REVERT: o 19 LEU cc_start: 0.9482 (mm) cc_final: 0.9055 (mm) REVERT: o 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9154 (tm-30) REVERT: o 27 LYS cc_start: 0.9398 (tttt) cc_final: 0.9132 (ptmm) REVERT: eA 119 LEU cc_start: 0.9535 (mt) cc_final: 0.9232 (mt) REVERT: p 24 GLU cc_start: 0.9565 (tp30) cc_final: 0.9311 (tm-30) REVERT: fA 106 LYS cc_start: 0.9533 (ptpt) cc_final: 0.9214 (ptpp) REVERT: fA 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.9173 (mt-10) REVERT: fA 113 LYS cc_start: 0.9610 (mttt) cc_final: 0.9325 (mtmm) REVERT: fA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9443 (mmmm) REVERT: q 8 ASP cc_start: 0.9789 (m-30) cc_final: 0.9473 (m-30) REVERT: q 20 GLU cc_start: 0.9303 (tm-30) cc_final: 0.9033 (tm-30) REVERT: q 24 GLU cc_start: 0.9375 (tp30) cc_final: 0.9064 (tm-30) REVERT: gA 117 LYS cc_start: 0.9773 (mttm) cc_final: 0.9511 (mmmm) REVERT: gA 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9164 (mt) REVERT: r 24 GLU cc_start: 0.9617 (tp30) cc_final: 0.9287 (tm-30) REVERT: hA 110 GLU cc_start: 0.9521 (mt-10) cc_final: 0.9190 (mt-10) REVERT: hA 113 LYS cc_start: 0.9634 (mttt) cc_final: 0.9285 (mtmm) REVERT: hA 117 LYS cc_start: 0.9629 (mmtp) cc_final: 0.9360 (mmmm) REVERT: hA 119 LEU cc_start: 0.9580 (mt) cc_final: 0.9373 (mt) REVERT: s 24 GLU cc_start: 0.9562 (tp30) cc_final: 0.9281 (tm-30) REVERT: iA 117 LYS cc_start: 0.9817 (mttm) cc_final: 0.9394 (mmmm) REVERT: iA 119 LEU cc_start: 0.9431 (mt) cc_final: 0.9098 (mt) REVERT: iA 120 GLU cc_start: 0.9283 (pt0) cc_final: 0.9026 (pp20) REVERT: iA 125 ILE cc_start: 0.9513 (mm) cc_final: 0.9231 (tp) REVERT: t 12 LEU cc_start: 0.9666 (mm) cc_final: 0.9453 (mm) REVERT: t 13 LYS cc_start: 0.9779 (mtpt) cc_final: 0.9417 (mtmm) REVERT: t 20 GLU cc_start: 0.9221 (tm-30) cc_final: 0.8939 (tm-30) REVERT: t 24 GLU cc_start: 0.9466 (tp30) cc_final: 0.8898 (tm-30) REVERT: jA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9495 (mmmm) REVERT: jA 119 LEU cc_start: 0.9469 (mt) cc_final: 0.9167 (mt) REVERT: kA 117 LYS cc_start: 0.9643 (mmmm) cc_final: 0.9436 (mmmm) REVERT: v 10 GLU cc_start: 0.9583 (tp30) cc_final: 0.9021 (mm-30) REVERT: lA 106 LYS cc_start: 0.9672 (ptpt) cc_final: 0.9447 (ptpp) REVERT: lA 113 LYS cc_start: 0.9674 (mttt) cc_final: 0.9384 (mtpp) REVERT: lA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9467 (mmmm) REVERT: lA 119 LEU cc_start: 0.9658 (mt) cc_final: 0.9352 (mt) REVERT: lA 127 LYS cc_start: 0.8848 (ptpp) cc_final: 0.8644 (pttm) REVERT: w 10 GLU cc_start: 0.9538 (mm-30) cc_final: 0.8794 (mm-30) REVERT: w 13 LYS cc_start: 0.9723 (mtpp) cc_final: 0.9508 (mtpp) REVERT: mA 106 LYS cc_start: 0.9520 (ptpp) cc_final: 0.9184 (ptpp) REVERT: mA 117 LYS cc_start: 0.9766 (mttm) cc_final: 0.9428 (mmmm) REVERT: x 13 LYS cc_start: 0.9654 (mtpp) cc_final: 0.9076 (mtmm) REVERT: x 19 LEU cc_start: 0.9749 (mm) cc_final: 0.9531 (mm) REVERT: x 24 GLU cc_start: 0.9564 (tp30) cc_final: 0.9234 (tm-30) REVERT: nA 106 LYS cc_start: 0.9645 (ptpt) cc_final: 0.9239 (ptpp) REVERT: nA 110 GLU cc_start: 0.9629 (tt0) cc_final: 0.9102 (mt-10) REVERT: nA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9341 (mttp) REVERT: nA 117 LYS cc_start: 0.9743 (mmtp) cc_final: 0.9500 (mmmm) REVERT: nA 119 LEU cc_start: 0.9562 (mt) cc_final: 0.9304 (mt) REVERT: y 8 ASP cc_start: 0.9742 (m-30) cc_final: 0.9542 (m-30) REVERT: y 24 GLU cc_start: 0.9508 (tp30) cc_final: 0.9197 (tm-30) REVERT: oA 106 LYS cc_start: 0.9514 (ptpp) cc_final: 0.9295 (ptpp) REVERT: oA 113 LYS cc_start: 0.9759 (mttt) cc_final: 0.9516 (mtpp) REVERT: oA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9538 (mmmm) REVERT: oA 125 ILE cc_start: 0.9322 (mm) cc_final: 0.9060 (pt) REVERT: z 13 LYS cc_start: 0.9716 (mtpt) cc_final: 0.9456 (mtmm) REVERT: z 19 LEU cc_start: 0.9742 (mm) cc_final: 0.9451 (mm) REVERT: z 24 GLU cc_start: 0.9650 (tp30) cc_final: 0.9176 (tm-30) REVERT: pA 110 GLU cc_start: 0.9646 (tt0) cc_final: 0.9317 (mt-10) REVERT: pA 113 LYS cc_start: 0.9640 (mtpp) cc_final: 0.9437 (mtpp) REVERT: pA 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9409 (mmmm) REVERT: pA 119 LEU cc_start: 0.9460 (mt) cc_final: 0.9080 (mt) REVERT: pA 120 GLU cc_start: 0.9409 (pm20) cc_final: 0.9128 (pm20) outliers start: 13 outliers final: 10 residues processed: 1444 average time/residue: 0.1720 time to fit residues: 372.7283 Evaluate side-chains 1222 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 11 poor density : 1211 time to evaluate : 0.638 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 171 optimal weight: 5.9990 chunk 74 optimal weight: 3.9990 chunk 41 optimal weight: 8.9990 chunk 197 optimal weight: 2.9990 chunk 29 optimal weight: 0.9980 chunk 204 optimal weight: 10.0000 chunk 79 optimal weight: 6.9990 chunk 181 optimal weight: 3.9990 chunk 103 optimal weight: 0.9980 chunk 151 optimal weight: 10.0000 chunk 60 optimal weight: 0.9990 overall best weight: 1.9986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 29 GLN n 22 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3073 r_free = 0.3073 target = 0.046775 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2742 r_free = 0.2742 target = 0.032731 restraints weight = 102939.551| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 26)----------------| | r_work = 0.2788 r_free = 0.2788 target = 0.034271 restraints weight = 58164.579| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 37)----------------| | r_work = 0.2818 r_free = 0.2818 target = 0.035332 restraints weight = 39670.964| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.2837 r_free = 0.2837 target = 0.036057 restraints weight = 30416.751| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.2850 r_free = 0.2850 target = 0.036544 restraints weight = 25324.989| |-----------------------------------------------------------------------------| r_work (final): 0.2807 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8662 moved from start: 0.5194 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 23504 Z= 0.139 Angle : 0.611 7.757 31512 Z= 0.347 Chirality : 0.038 0.151 3848 Planarity : 0.002 0.016 3952 Dihedral : 4.095 47.552 3120 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 9.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 1.14 % Favored : 98.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 4.18 (0.14), residues: 2808 helix: 2.73 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.036 0.002 TYR d 15 HIS 0.009 0.002 HIS r 22 Details of bonding type rmsd covalent geometry : bond 0.00309 (23504) covalent geometry : angle 0.61114 (31512) hydrogen bonds : bond 0.03314 ( 2496) hydrogen bonds : angle 4.17067 ( 7488) *********************** 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 1441 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1441 time to evaluate : 0.906 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 10 GLU cc_start: 0.9528 (mm-30) cc_final: 0.8599 (mm-30) REVERT: A 13 LYS cc_start: 0.9765 (mtpp) cc_final: 0.9420 (mtmm) REVERT: 0 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9352 (mtpp) REVERT: 0 117 LYS cc_start: 0.9828 (mttm) cc_final: 0.9503 (mmmm) REVERT: 0 119 LEU cc_start: 0.9489 (mt) cc_final: 0.9129 (mt) REVERT: 0 120 GLU cc_start: 0.9386 (pt0) cc_final: 0.9146 (pt0) REVERT: B 13 LYS cc_start: 0.9648 (mtpp) cc_final: 0.9262 (mtmm) REVERT: B 20 GLU cc_start: 0.9444 (tm-30) cc_final: 0.9156 (tm-30) REVERT: B 24 GLU cc_start: 0.9472 (tp30) cc_final: 0.9045 (tm-30) REVERT: B 27 LYS cc_start: 0.9500 (ttpp) cc_final: 0.9290 (ttmm) REVERT: 1 117 LYS cc_start: 0.9690 (mttm) cc_final: 0.9354 (mmmm) REVERT: 1 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9126 (mt) REVERT: C 13 LYS cc_start: 0.9709 (mtpt) cc_final: 0.9432 (mtmm) REVERT: C 24 GLU cc_start: 0.9617 (tp30) cc_final: 0.9364 (tm-30) REVERT: 2 106 LYS cc_start: 0.9607 (ptpt) cc_final: 0.9363 (ptpp) REVERT: 2 110 GLU cc_start: 0.9628 (tt0) cc_final: 0.9312 (mt-10) REVERT: 2 113 LYS cc_start: 0.9719 (mttt) cc_final: 0.9403 (mtmm) REVERT: 2 119 LEU cc_start: 0.9437 (mt) cc_final: 0.9104 (mt) REVERT: D 13 LYS cc_start: 0.9645 (mtpt) cc_final: 0.9255 (mtmm) REVERT: D 24 GLU cc_start: 0.9497 (tp30) cc_final: 0.9060 (tm-30) REVERT: D 27 LYS cc_start: 0.9493 (tttt) cc_final: 0.9185 (ptmm) REVERT: 3 113 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9448 (mtpp) REVERT: 3 117 LYS cc_start: 0.9690 (mmtp) cc_final: 0.9463 (mmmm) REVERT: 3 119 LEU cc_start: 0.9525 (mt) cc_final: 0.9208 (mt) REVERT: E 6 LYS cc_start: 0.9615 (mttt) cc_final: 0.9337 (mttt) REVERT: E 13 LYS cc_start: 0.9693 (mtpp) cc_final: 0.9372 (mtmm) REVERT: E 24 GLU cc_start: 0.9542 (tp30) cc_final: 0.9173 (tm-30) REVERT: 4 110 GLU cc_start: 0.9686 (tt0) cc_final: 0.9181 (mt-10) REVERT: 4 113 LYS cc_start: 0.9715 (mttt) cc_final: 0.9398 (mtmm) REVERT: 4 117 LYS cc_start: 0.9721 (mmtp) cc_final: 0.9466 (mmmm) REVERT: 4 119 LEU cc_start: 0.9589 (mt) cc_final: 0.9307 (mt) REVERT: F 13 LYS cc_start: 0.9576 (mtpp) cc_final: 0.9230 (mtmm) REVERT: F 19 LEU cc_start: 0.9411 (mm) cc_final: 0.9111 (mm) REVERT: F 24 GLU cc_start: 0.9377 (tm-30) cc_final: 0.9030 (tm-30) REVERT: F 27 LYS cc_start: 0.9415 (tttt) cc_final: 0.8993 (ttpp) REVERT: 5 113 LYS cc_start: 0.9701 (mttt) cc_final: 0.9398 (mtmm) REVERT: 5 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9473 (mmmm) REVERT: G 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9117 (tm-30) REVERT: G 24 GLU cc_start: 0.9398 (tp30) cc_final: 0.8945 (tm-30) REVERT: G 25 ILE cc_start: 0.9343 (mt) cc_final: 0.9135 (mt) REVERT: G 26 LEU cc_start: 0.9505 (mm) cc_final: 0.9238 (mm) REVERT: 6 106 LYS cc_start: 0.9476 (ptpp) cc_final: 0.9201 (ptpp) REVERT: 6 117 LYS cc_start: 0.9730 (mmtp) cc_final: 0.9443 (mmmm) REVERT: 6 119 LEU cc_start: 0.9311 (mt) cc_final: 0.9021 (mt) REVERT: H 13 LYS cc_start: 0.9655 (mtpt) cc_final: 0.9391 (mtmm) REVERT: H 20 GLU cc_start: 0.9327 (tm-30) cc_final: 0.9063 (tm-30) REVERT: H 24 GLU cc_start: 0.9558 (tp30) cc_final: 0.9154 (tm-30) REVERT: 7 117 LYS cc_start: 0.9787 (mmtp) cc_final: 0.9448 (mmmm) REVERT: 7 119 LEU cc_start: 0.9449 (mt) cc_final: 0.9207 (mt) REVERT: I 6 LYS cc_start: 0.9654 (mttm) cc_final: 0.8910 (mtmm) REVERT: I 10 GLU cc_start: 0.9492 (tp30) cc_final: 0.8978 (mm-30) REVERT: I 19 LEU cc_start: 0.9573 (mm) cc_final: 0.9330 (mm) REVERT: I 20 GLU cc_start: 0.9404 (tm-30) cc_final: 0.9040 (tm-30) REVERT: I 24 GLU cc_start: 0.9455 (tp30) cc_final: 0.9006 (tm-30) REVERT: 8 117 LYS cc_start: 0.9761 (mttm) cc_final: 0.9387 (mmmm) REVERT: 8 119 LEU cc_start: 0.9455 (mt) cc_final: 0.9044 (mt) REVERT: 8 125 ILE cc_start: 0.9522 (mm) cc_final: 0.9260 (mm) REVERT: J 10 GLU cc_start: 0.9572 (tp30) cc_final: 0.8999 (mm-30) REVERT: J 20 GLU cc_start: 0.9356 (tm-30) cc_final: 0.9041 (tm-30) REVERT: J 24 GLU cc_start: 0.9480 (tp30) cc_final: 0.9021 (tm-30) REVERT: 9 117 LYS cc_start: 0.9732 (mttm) cc_final: 0.9410 (mmmm) REVERT: 9 119 LEU cc_start: 0.9432 (mt) cc_final: 0.9065 (mt) REVERT: 9 120 GLU cc_start: 0.9347 (pm20) cc_final: 0.9135 (pm20) REVERT: 9 125 ILE cc_start: 0.9437 (mm) cc_final: 0.9197 (pt) REVERT: K 13 LYS cc_start: 0.9666 (mtpt) cc_final: 0.9379 (mtmm) REVERT: K 19 LEU cc_start: 0.9571 (mm) cc_final: 0.9284 (mm) REVERT: K 24 GLU cc_start: 0.9467 (tp30) cc_final: 0.9141 (tm-30) REVERT: AA 106 LYS cc_start: 0.9567 (ptpt) cc_final: 0.9327 (ptpp) REVERT: AA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9249 (mt-10) REVERT: AA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9527 (mmmm) REVERT: AA 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9344 (mt) REVERT: AA 120 GLU cc_start: 0.9466 (pt0) cc_final: 0.9211 (pt0) REVERT: L 8 ASP cc_start: 0.9750 (m-30) cc_final: 0.9545 (m-30) REVERT: L 10 GLU cc_start: 0.9601 (tp30) cc_final: 0.9040 (mm-30) REVERT: L 24 GLU cc_start: 0.9529 (tp30) cc_final: 0.9003 (tm-30) REVERT: L 27 LYS cc_start: 0.9578 (tttt) cc_final: 0.9215 (ptmm) REVERT: BA 117 LYS cc_start: 0.9831 (mttm) cc_final: 0.9540 (mmmm) REVERT: BA 119 LEU cc_start: 0.9317 (mt) cc_final: 0.9049 (mt) REVERT: M 13 LYS cc_start: 0.9679 (mtpp) cc_final: 0.9377 (mtmm) REVERT: CA 106 LYS cc_start: 0.9507 (ptpp) cc_final: 0.9143 (ptpp) REVERT: CA 113 LYS cc_start: 0.9672 (mttt) cc_final: 0.9387 (mtmm) REVERT: CA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9586 (mmmm) REVERT: CA 119 LEU cc_start: 0.9374 (mt) cc_final: 0.9085 (mt) REVERT: CA 120 GLU cc_start: 0.9434 (pm20) cc_final: 0.9206 (pm20) REVERT: N 15 TYR cc_start: 0.9562 (t80) cc_final: 0.9178 (t80) REVERT: N 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9170 (tm-30) REVERT: DA 106 LYS cc_start: 0.9561 (ptmm) cc_final: 0.9267 (ptpp) REVERT: DA 113 LYS cc_start: 0.9626 (mtpp) cc_final: 0.9080 (mtmm) REVERT: DA 117 LYS cc_start: 0.9724 (mttm) cc_final: 0.9348 (mmmm) REVERT: DA 119 LEU cc_start: 0.9671 (mt) cc_final: 0.9419 (mt) REVERT: DA 120 GLU cc_start: 0.9343 (pt0) cc_final: 0.8942 (pt0) REVERT: DA 125 ILE cc_start: 0.9435 (mm) cc_final: 0.9178 (pt) REVERT: O 6 LYS cc_start: 0.9582 (mttm) cc_final: 0.9363 (mtmm) REVERT: O 8 ASP cc_start: 0.9745 (m-30) cc_final: 0.9537 (m-30) REVERT: O 13 LYS cc_start: 0.9594 (mtpt) cc_final: 0.9279 (mtmm) REVERT: EA 106 LYS cc_start: 0.9538 (ptpp) cc_final: 0.9291 (ptpp) REVERT: EA 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9397 (mtmm) REVERT: EA 117 LYS cc_start: 0.9653 (mmtp) cc_final: 0.9433 (mmmm) REVERT: EA 119 LEU cc_start: 0.9422 (mt) cc_final: 0.9180 (mt) REVERT: P 13 LYS cc_start: 0.9566 (mtpp) cc_final: 0.9221 (mtmm) REVERT: P 20 GLU cc_start: 0.9366 (tm-30) cc_final: 0.9133 (tm-30) REVERT: P 24 GLU cc_start: 0.9393 (tm-30) cc_final: 0.8973 (tm-30) REVERT: FA 113 LYS cc_start: 0.9679 (mttt) cc_final: 0.9399 (mtmm) REVERT: FA 117 LYS cc_start: 0.9766 (mttm) cc_final: 0.9535 (mmmm) REVERT: FA 119 LEU cc_start: 0.9427 (mt) cc_final: 0.9091 (mt) REVERT: Q 10 GLU cc_start: 0.9402 (tp30) cc_final: 0.8992 (mm-30) REVERT: Q 20 GLU cc_start: 0.9431 (tm-30) cc_final: 0.9175 (tm-30) REVERT: Q 24 GLU cc_start: 0.9452 (tp30) cc_final: 0.9028 (tm-30) REVERT: GA 113 LYS cc_start: 0.9673 (mtpt) cc_final: 0.9359 (mtmm) REVERT: GA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9430 (mmmm) REVERT: GA 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9274 (mt) REVERT: GA 120 GLU cc_start: 0.9428 (pt0) cc_final: 0.9069 (pt0) REVERT: R 13 LYS cc_start: 0.9703 (mtpp) cc_final: 0.9461 (mtpp) REVERT: HA 106 LYS cc_start: 0.9452 (ptpp) cc_final: 0.9152 (ptpp) REVERT: HA 117 LYS cc_start: 0.9798 (mttm) cc_final: 0.9494 (mmmm) REVERT: HA 119 LEU cc_start: 0.9436 (mt) cc_final: 0.9188 (mt) REVERT: HA 125 ILE cc_start: 0.9407 (mm) cc_final: 0.9129 (pt) REVERT: S 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9360 (mtmm) REVERT: IA 101 GLN cc_start: 0.8814 (mp-120) cc_final: 0.8602 (tm-30) REVERT: IA 119 LEU cc_start: 0.9373 (mt) cc_final: 0.9017 (mt) REVERT: T 6 LYS cc_start: 0.9647 (mtmt) cc_final: 0.8850 (mtmm) REVERT: T 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.9023 (mm-30) REVERT: T 26 LEU cc_start: 0.9454 (mm) cc_final: 0.9134 (mm) REVERT: JA 113 LYS cc_start: 0.9707 (mttt) cc_final: 0.9492 (mtpp) REVERT: JA 117 LYS cc_start: 0.9846 (mmtp) cc_final: 0.9505 (mmmm) REVERT: JA 119 LEU cc_start: 0.9450 (mt) cc_final: 0.9201 (mt) REVERT: U 8 ASP cc_start: 0.9761 (m-30) cc_final: 0.9543 (m-30) REVERT: U 13 LYS cc_start: 0.9609 (mtpp) cc_final: 0.9294 (mtmm) REVERT: U 19 LEU cc_start: 0.9619 (mm) cc_final: 0.9276 (mm) REVERT: U 27 LYS cc_start: 0.9526 (tttt) cc_final: 0.9232 (ttpp) REVERT: KA 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9415 (mtmm) REVERT: KA 117 LYS cc_start: 0.9716 (mmtp) cc_final: 0.9437 (mmmm) REVERT: V 10 GLU cc_start: 0.9522 (tp30) cc_final: 0.8696 (mm-30) REVERT: V 13 LYS cc_start: 0.9658 (mtpp) cc_final: 0.9307 (mtmm) REVERT: V 15 TYR cc_start: 0.9497 (t80) cc_final: 0.9146 (t80) REVERT: V 24 GLU cc_start: 0.9460 (tp30) cc_final: 0.9001 (tm-30) REVERT: V 27 LYS cc_start: 0.9485 (tttt) cc_final: 0.9195 (ptmm) REVERT: LA 106 LYS cc_start: 0.9311 (ptpp) cc_final: 0.8892 (ptpp) REVERT: LA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9446 (mp0) REVERT: LA 117 LYS cc_start: 0.9675 (mttm) cc_final: 0.9286 (mmmm) REVERT: LA 119 LEU cc_start: 0.9504 (mt) cc_final: 0.9256 (mt) REVERT: W 13 LYS cc_start: 0.9667 (mtpp) cc_final: 0.9374 (mtmm) REVERT: W 24 GLU cc_start: 0.9387 (tp30) cc_final: 0.8941 (tm-30) REVERT: MA 113 LYS cc_start: 0.9539 (mttt) cc_final: 0.9283 (mtmm) REVERT: MA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9355 (mmmm) REVERT: MA 119 LEU cc_start: 0.9545 (mt) cc_final: 0.9282 (mt) REVERT: MA 120 GLU cc_start: 0.9350 (pt0) cc_final: 0.9000 (pt0) REVERT: X 13 LYS cc_start: 0.9611 (mtpp) cc_final: 0.9287 (mtmm) REVERT: X 19 LEU cc_start: 0.9559 (mm) cc_final: 0.9238 (mm) REVERT: X 27 LYS cc_start: 0.9516 (tttt) cc_final: 0.9294 (ptmm) REVERT: NA 113 LYS cc_start: 0.9606 (mttt) cc_final: 0.9383 (mtpp) REVERT: NA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9471 (mmmm) REVERT: NA 120 GLU cc_start: 0.9371 (pt0) cc_final: 0.9099 (pt0) REVERT: Y 8 ASP cc_start: 0.9726 (m-30) cc_final: 0.9513 (m-30) REVERT: Y 10 GLU cc_start: 0.9462 (mm-30) cc_final: 0.8712 (mm-30) REVERT: Y 13 LYS cc_start: 0.9679 (mtpp) cc_final: 0.9380 (mtmm) REVERT: Y 20 GLU cc_start: 0.9335 (tm-30) cc_final: 0.9053 (tm-30) REVERT: Y 24 GLU cc_start: 0.9562 (tp30) cc_final: 0.9097 (tm-30) REVERT: OA 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9159 (mt) REVERT: Z 10 GLU cc_start: 0.9534 (tp30) cc_final: 0.8847 (mm-30) REVERT: Z 13 LYS cc_start: 0.9651 (mtpt) cc_final: 0.9348 (mtmm) REVERT: Z 19 LEU cc_start: 0.9634 (mm) cc_final: 0.9398 (mm) REVERT: Z 24 GLU cc_start: 0.9577 (tp30) cc_final: 0.9094 (tm-30) REVERT: PA 110 GLU cc_start: 0.9589 (tt0) cc_final: 0.9154 (mt-10) REVERT: PA 113 LYS cc_start: 0.9738 (mttt) cc_final: 0.9384 (mtmm) REVERT: PA 117 LYS cc_start: 0.9694 (mmtp) cc_final: 0.9453 (mmmm) REVERT: PA 119 LEU cc_start: 0.9547 (mt) cc_final: 0.9264 (mt) REVERT: a 24 GLU cc_start: 0.9340 (tp30) cc_final: 0.9026 (tm-30) REVERT: QA 106 LYS cc_start: 0.9495 (ptpp) cc_final: 0.9086 (ptpp) REVERT: QA 110 GLU cc_start: 0.9652 (mt-10) cc_final: 0.9306 (mt-10) REVERT: QA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9500 (mmmm) REVERT: QA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9187 (mt) REVERT: b 10 GLU cc_start: 0.9495 (tp30) cc_final: 0.8971 (mm-30) REVERT: b 20 GLU cc_start: 0.9388 (tm-30) cc_final: 0.9064 (tm-30) REVERT: b 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.9079 (tm-30) REVERT: RA 117 LYS cc_start: 0.9752 (mmmm) cc_final: 0.9508 (mmmm) REVERT: RA 119 LEU cc_start: 0.9368 (mt) cc_final: 0.9089 (mt) REVERT: c 13 LYS cc_start: 0.9605 (mtpp) cc_final: 0.9273 (mtmm) REVERT: c 19 LEU cc_start: 0.9577 (mm) cc_final: 0.9277 (mm) REVERT: c 20 GLU cc_start: 0.9402 (tm-30) cc_final: 0.9168 (tm-30) REVERT: c 24 GLU cc_start: 0.9276 (tm-30) cc_final: 0.8918 (tm-30) REVERT: SA 117 LYS cc_start: 0.9738 (mttm) cc_final: 0.9387 (mmmm) REVERT: SA 119 LEU cc_start: 0.9363 (mt) cc_final: 0.9051 (mt) REVERT: SA 124 GLU cc_start: 0.9364 (pp20) cc_final: 0.9128 (pp20) REVERT: d 10 GLU cc_start: 0.9498 (mm-30) cc_final: 0.8841 (mm-30) REVERT: d 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9055 (tm-30) REVERT: TA 113 LYS cc_start: 0.9658 (mttt) cc_final: 0.9436 (mtpp) REVERT: TA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9364 (mmmm) REVERT: e 10 GLU cc_start: 0.9543 (mm-30) cc_final: 0.9306 (mm-30) REVERT: e 11 ILE cc_start: 0.9234 (pt) cc_final: 0.9026 (pt) REVERT: e 19 LEU cc_start: 0.9569 (mm) cc_final: 0.9163 (mm) REVERT: e 24 GLU cc_start: 0.9328 (tm-30) cc_final: 0.8838 (tm-30) REVERT: UA 113 LYS cc_start: 0.9725 (mtpp) cc_final: 0.9295 (mtmm) REVERT: UA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9483 (mmmm) REVERT: UA 119 LEU cc_start: 0.9337 (mt) cc_final: 0.8934 (mt) REVERT: UA 120 GLU cc_start: 0.9318 (pm20) cc_final: 0.9038 (pm20) REVERT: UA 124 GLU cc_start: 0.9198 (pp20) cc_final: 0.8883 (pp20) REVERT: f 6 LYS cc_start: 0.9554 (mttt) cc_final: 0.9046 (mtmm) REVERT: f 10 GLU cc_start: 0.9531 (tp30) cc_final: 0.9039 (mm-30) REVERT: f 19 LEU cc_start: 0.9579 (mm) cc_final: 0.9275 (mm) REVERT: f 24 GLU cc_start: 0.9335 (tm-30) cc_final: 0.8871 (tm-30) REVERT: VA 113 LYS cc_start: 0.9642 (mttt) cc_final: 0.9275 (mtmm) REVERT: VA 117 LYS cc_start: 0.9757 (mmtp) cc_final: 0.9359 (mmmm) REVERT: VA 119 LEU cc_start: 0.9605 (mt) cc_final: 0.9389 (mt) REVERT: g 6 LYS cc_start: 0.9528 (mttt) cc_final: 0.8846 (mtmm) REVERT: g 8 ASP cc_start: 0.9719 (m-30) cc_final: 0.9443 (m-30) REVERT: g 10 GLU cc_start: 0.9475 (tp30) cc_final: 0.8961 (mm-30) REVERT: g 24 GLU cc_start: 0.9350 (tp30) cc_final: 0.9022 (tm-30) REVERT: g 29 GLN cc_start: 0.8564 (mt0) cc_final: 0.8250 (tp-100) REVERT: WA 106 LYS cc_start: 0.9506 (ptpp) cc_final: 0.9301 (ptpp) REVERT: WA 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9315 (mmmm) REVERT: WA 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9244 (mt) REVERT: WA 120 GLU cc_start: 0.9393 (pt0) cc_final: 0.8891 (pt0) REVERT: h 13 LYS cc_start: 0.9666 (mtpp) cc_final: 0.9408 (mtmm) REVERT: h 19 LEU cc_start: 0.9626 (mm) cc_final: 0.9415 (mm) REVERT: h 24 GLU cc_start: 0.9631 (tp30) cc_final: 0.9206 (tm-30) REVERT: XA 117 LYS cc_start: 0.9759 (mmtp) cc_final: 0.9516 (mmmm) REVERT: XA 119 LEU cc_start: 0.9460 (mt) cc_final: 0.9138 (mt) REVERT: i 6 LYS cc_start: 0.9641 (mtpp) cc_final: 0.9038 (mtmm) REVERT: i 10 GLU cc_start: 0.9540 (tp30) cc_final: 0.9024 (mm-30) REVERT: i 24 GLU cc_start: 0.9432 (tp30) cc_final: 0.9019 (tm-30) REVERT: YA 118 ILE cc_start: 0.9607 (tt) cc_final: 0.9354 (pt) REVERT: YA 119 LEU cc_start: 0.9637 (mt) cc_final: 0.9379 (mt) REVERT: j 24 GLU cc_start: 0.9535 (tp30) cc_final: 0.9163 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9394 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9286 (mt) REVERT: ZA 120 GLU cc_start: 0.9519 (pt0) cc_final: 0.9192 (pt0) REVERT: k 10 GLU cc_start: 0.9533 (tp30) cc_final: 0.9084 (mm-30) REVERT: k 13 LYS cc_start: 0.9730 (mtpt) cc_final: 0.9343 (mtmm) REVERT: k 20 GLU cc_start: 0.9345 (tm-30) cc_final: 0.9020 (tm-30) REVERT: k 24 GLU cc_start: 0.9643 (tp30) cc_final: 0.9279 (tm-30) REVERT: aA 110 GLU cc_start: 0.9613 (tt0) cc_final: 0.9063 (tp30) REVERT: aA 113 LYS cc_start: 0.9719 (mttt) cc_final: 0.9452 (mtpp) REVERT: aA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9464 (mmmm) REVERT: aA 120 GLU cc_start: 0.9364 (pm20) cc_final: 0.9138 (pm20) REVERT: aA 124 GLU cc_start: 0.9612 (mm-30) cc_final: 0.9282 (mm-30) REVERT: aA 127 LYS cc_start: 0.9309 (ptmm) cc_final: 0.9103 (pttp) REVERT: l 13 LYS cc_start: 0.9614 (mtpp) cc_final: 0.9003 (mtmm) REVERT: l 20 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8489 (tm-30) REVERT: l 24 GLU cc_start: 0.9526 (mm-30) cc_final: 0.8994 (mm-30) REVERT: bA 113 LYS cc_start: 0.9582 (mtpp) cc_final: 0.9244 (mttp) REVERT: bA 117 LYS cc_start: 0.9729 (mmtp) cc_final: 0.9481 (mmmm) REVERT: bA 119 LEU cc_start: 0.9433 (mt) cc_final: 0.9147 (mt) REVERT: m 13 LYS cc_start: 0.9704 (mtpp) cc_final: 0.9389 (mtmm) REVERT: m 20 GLU cc_start: 0.9377 (tm-30) cc_final: 0.9172 (tm-30) REVERT: m 24 GLU cc_start: 0.9138 (tm-30) cc_final: 0.8916 (tm-30) REVERT: cA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9331 (mmmm) REVERT: cA 119 LEU cc_start: 0.9468 (mt) cc_final: 0.9221 (mt) REVERT: cA 120 GLU cc_start: 0.9408 (pt0) cc_final: 0.9157 (pp20) REVERT: n 15 TYR cc_start: 0.9513 (t80) cc_final: 0.9188 (t80) REVERT: n 19 LEU cc_start: 0.9645 (mm) cc_final: 0.9229 (mm) REVERT: dA 110 GLU cc_start: 0.9673 (mt-10) cc_final: 0.9325 (mt-10) REVERT: dA 117 LYS cc_start: 0.9748 (mmtp) cc_final: 0.9326 (mmmm) REVERT: o 10 GLU cc_start: 0.9539 (mm-30) cc_final: 0.8677 (mm-30) REVERT: o 13 LYS cc_start: 0.9671 (mtpp) cc_final: 0.9449 (mtmm) REVERT: o 15 TYR cc_start: 0.9675 (t80) cc_final: 0.9338 (t80) REVERT: o 19 LEU cc_start: 0.9473 (mm) cc_final: 0.9008 (mm) REVERT: o 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9141 (tm-30) REVERT: o 27 LYS cc_start: 0.9348 (tttt) cc_final: 0.9101 (ptmm) REVERT: eA 117 LYS cc_start: 0.9625 (mmmm) cc_final: 0.9258 (mmmm) REVERT: eA 119 LEU cc_start: 0.9478 (mt) cc_final: 0.9197 (mt) REVERT: p 24 GLU cc_start: 0.9574 (tp30) cc_final: 0.9328 (tm-30) REVERT: fA 106 LYS cc_start: 0.9552 (ptpt) cc_final: 0.9222 (ptpp) REVERT: fA 110 GLU cc_start: 0.9629 (tt0) cc_final: 0.9194 (mt-10) REVERT: fA 113 LYS cc_start: 0.9573 (mttt) cc_final: 0.9325 (mtmm) REVERT: fA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9442 (mmmm) REVERT: fA 125 ILE cc_start: 0.9365 (mm) cc_final: 0.9163 (pt) REVERT: q 8 ASP cc_start: 0.9750 (m-30) cc_final: 0.9470 (m-30) REVERT: q 20 GLU cc_start: 0.9363 (tm-30) cc_final: 0.9082 (tm-30) REVERT: q 24 GLU cc_start: 0.9350 (tp30) cc_final: 0.9082 (tm-30) REVERT: gA 117 LYS cc_start: 0.9820 (mttm) cc_final: 0.9571 (mmmm) REVERT: gA 119 LEU cc_start: 0.9453 (mt) cc_final: 0.9111 (mt) REVERT: gA 120 GLU cc_start: 0.9267 (pt0) cc_final: 0.9034 (pt0) REVERT: r 24 GLU cc_start: 0.9654 (tp30) cc_final: 0.9225 (tm-30) REVERT: hA 110 GLU cc_start: 0.9501 (mt-10) cc_final: 0.9158 (mt-10) REVERT: hA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9278 (mtmm) REVERT: hA 117 LYS cc_start: 0.9659 (mmtp) cc_final: 0.9393 (mmmm) REVERT: hA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9240 (mt) REVERT: s 10 GLU cc_start: 0.9496 (mm-30) cc_final: 0.9240 (mm-30) REVERT: s 20 GLU cc_start: 0.9328 (tm-30) cc_final: 0.8991 (tm-30) REVERT: s 24 GLU cc_start: 0.9553 (tp30) cc_final: 0.8849 (tm-30) REVERT: iA 117 LYS cc_start: 0.9815 (mttm) cc_final: 0.9332 (mmmm) REVERT: iA 119 LEU cc_start: 0.9392 (mt) cc_final: 0.9027 (mt) REVERT: iA 120 GLU cc_start: 0.9246 (pt0) cc_final: 0.8954 (pp20) REVERT: iA 125 ILE cc_start: 0.9508 (mm) cc_final: 0.9238 (tp) REVERT: iA 126 LEU cc_start: 0.9088 (mt) cc_final: 0.8844 (mt) REVERT: t 12 LEU cc_start: 0.9647 (mm) cc_final: 0.9432 (mm) REVERT: t 13 LYS cc_start: 0.9766 (mtpt) cc_final: 0.9395 (mtmm) REVERT: t 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8998 (tm-30) REVERT: t 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.8902 (tm-30) REVERT: jA 106 LYS cc_start: 0.9557 (ptpp) cc_final: 0.9284 (ptpp) REVERT: jA 110 GLU cc_start: 0.9722 (tt0) cc_final: 0.9249 (mt-10) REVERT: jA 119 LEU cc_start: 0.9387 (mt) cc_final: 0.9035 (mt) REVERT: jA 120 GLU cc_start: 0.9579 (pm20) cc_final: 0.9283 (pm20) REVERT: u 19 LEU cc_start: 0.9569 (mm) cc_final: 0.9343 (mm) REVERT: kA 117 LYS cc_start: 0.9648 (mmmm) cc_final: 0.9274 (mmmm) REVERT: v 10 GLU cc_start: 0.9583 (tp30) cc_final: 0.9029 (mm-30) REVERT: lA 106 LYS cc_start: 0.9641 (ptpt) cc_final: 0.9404 (ptpp) REVERT: lA 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9390 (mtpp) REVERT: lA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9442 (mmmm) REVERT: lA 119 LEU cc_start: 0.9527 (mt) cc_final: 0.9180 (mt) REVERT: lA 120 GLU cc_start: 0.9429 (pm20) cc_final: 0.9211 (pm20) REVERT: w 13 LYS cc_start: 0.9730 (mtpp) cc_final: 0.9361 (mtmm) REVERT: w 24 GLU cc_start: 0.9559 (tp30) cc_final: 0.9352 (tm-30) REVERT: mA 106 LYS cc_start: 0.9523 (ptpp) cc_final: 0.9196 (ptpp) REVERT: mA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9437 (mmmm) REVERT: x 19 LEU cc_start: 0.9693 (mm) cc_final: 0.9488 (mm) REVERT: x 24 GLU cc_start: 0.9551 (tp30) cc_final: 0.9230 (tm-30) REVERT: nA 106 LYS cc_start: 0.9645 (ptpt) cc_final: 0.9247 (ptpp) REVERT: nA 110 GLU cc_start: 0.9643 (tt0) cc_final: 0.9243 (mt-10) REVERT: nA 113 LYS cc_start: 0.9668 (mttt) cc_final: 0.9415 (mttp) REVERT: nA 117 LYS cc_start: 0.9745 (mmtp) cc_final: 0.9496 (mmmm) REVERT: nA 119 LEU cc_start: 0.9547 (mt) cc_final: 0.9286 (mt) REVERT: y 10 GLU cc_start: 0.9535 (tp30) cc_final: 0.8991 (mm-30) REVERT: y 13 LYS cc_start: 0.9704 (mtpp) cc_final: 0.9258 (mtmm) REVERT: y 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9196 (tm-30) REVERT: oA 113 LYS cc_start: 0.9756 (mttt) cc_final: 0.9478 (mtpp) REVERT: oA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9563 (mmmm) REVERT: oA 120 GLU cc_start: 0.9497 (pm20) cc_final: 0.9273 (pm20) REVERT: oA 125 ILE cc_start: 0.9304 (mm) cc_final: 0.9084 (tp) REVERT: z 13 LYS cc_start: 0.9690 (mtpt) cc_final: 0.9427 (mtmm) REVERT: z 24 GLU cc_start: 0.9634 (tp30) cc_final: 0.9171 (tm-30) REVERT: pA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9317 (mt-10) REVERT: pA 113 LYS cc_start: 0.9629 (mtpp) cc_final: 0.9366 (mtpp) REVERT: pA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9426 (mmmm) REVERT: pA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9130 (mt) outliers start: 0 outliers final: 0 residues processed: 1441 average time/residue: 0.1701 time to fit residues: 369.9237 Evaluate side-chains 1196 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1196 time to evaluate : 0.895 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 100 optimal weight: 3.9990 chunk 34 optimal weight: 3.9990 chunk 45 optimal weight: 2.9990 chunk 144 optimal weight: 3.9990 chunk 101 optimal weight: 5.9990 chunk 61 optimal weight: 0.7980 chunk 8 optimal weight: 10.0000 chunk 9 optimal weight: 10.0000 chunk 58 optimal weight: 8.9990 chunk 29 optimal weight: 1.9990 chunk 11 optimal weight: 5.9990 overall best weight: 2.7588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 101 GLN ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** r 22 HIS Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3019 r_free = 0.3019 target = 0.045488 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2625 r_free = 0.2625 target = 0.030125 restraints weight = 100492.704| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2679 r_free = 0.2679 target = 0.031730 restraints weight = 55530.503| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 31)----------------| | r_work = 0.2714 r_free = 0.2714 target = 0.032847 restraints weight = 37594.607| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.2737 r_free = 0.2737 target = 0.033610 restraints weight = 28734.661| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 36)----------------| | r_work = 0.2752 r_free = 0.2752 target = 0.034143 restraints weight = 23912.729| |-----------------------------------------------------------------------------| r_work (final): 0.2754 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8718 moved from start: 0.5428 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 23504 Z= 0.166 Angle : 0.675 8.318 31512 Z= 0.389 Chirality : 0.040 0.159 3848 Planarity : 0.002 0.017 3952 Dihedral : 4.255 50.347 3120 Min Nonbonded Distance : 2.359 Molprobity Statistics. All-atom Clashscore : 11.05 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % Rotamer: Outliers : 0.05 % Allowed : 0.50 % Favored : 99.45 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.81 (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 TYR 0.039 0.002 TYR X 15 HIS 0.008 0.001 HISFA 122 Details of bonding type rmsd covalent geometry : bond 0.00367 (23504) covalent geometry : angle 0.67527 (31512) hydrogen bonds : bond 0.03462 ( 2496) hydrogen bonds : angle 4.41815 ( 7488) *********************** 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 1435 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1434 time to evaluate : 0.767 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: symmetry clash revert: symmetry clash revert: 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: 0.9757 (mtpp) cc_final: 0.9445 (mtmm) REVERT: A 24 GLU cc_start: 0.9629 (tp30) cc_final: 0.9335 (tm-30) REVERT: 0 113 LYS cc_start: 0.9736 (mttt) cc_final: 0.9447 (mtpp) REVERT: 0 117 LYS cc_start: 0.9823 (mttm) cc_final: 0.9526 (mmmm) REVERT: 0 119 LEU cc_start: 0.9543 (mt) cc_final: 0.9170 (mt) REVERT: 0 120 GLU cc_start: 0.9417 (pt0) cc_final: 0.9133 (pt0) REVERT: 0 124 GLU cc_start: 0.9081 (pp20) cc_final: 0.8859 (pp20) REVERT: B 13 LYS cc_start: 0.9672 (mtpp) cc_final: 0.9221 (mtmm) REVERT: B 20 GLU cc_start: 0.9418 (tm-30) cc_final: 0.9120 (tm-30) REVERT: B 24 GLU cc_start: 0.9466 (tp30) cc_final: 0.9066 (tm-30) REVERT: B 27 LYS cc_start: 0.9553 (ttpp) cc_final: 0.9335 (ttmm) REVERT: 1 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9300 (mmmm) REVERT: 1 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9146 (mt) REVERT: C 13 LYS cc_start: 0.9723 (mtpt) cc_final: 0.9436 (mtmm) REVERT: C 24 GLU cc_start: 0.9568 (tp30) cc_final: 0.9355 (tm-30) REVERT: 2 110 GLU cc_start: 0.9603 (tt0) cc_final: 0.9253 (mt-10) REVERT: 2 113 LYS cc_start: 0.9732 (mttt) cc_final: 0.9402 (mtmm) REVERT: 2 117 LYS cc_start: 0.9709 (mmtp) cc_final: 0.9493 (mmmm) REVERT: 2 119 LEU cc_start: 0.9468 (mt) cc_final: 0.9152 (mt) REVERT: D 13 LYS cc_start: 0.9684 (mtpt) cc_final: 0.9289 (mtmm) REVERT: D 24 GLU cc_start: 0.9477 (tp30) cc_final: 0.8999 (tm-30) REVERT: D 27 LYS cc_start: 0.9553 (tttt) cc_final: 0.9291 (ptmm) REVERT: 3 113 LYS cc_start: 0.9705 (mtpt) cc_final: 0.9474 (mtpp) REVERT: 3 117 LYS cc_start: 0.9711 (mmtp) cc_final: 0.9468 (mmmm) REVERT: 3 119 LEU cc_start: 0.9583 (mt) cc_final: 0.9285 (mt) REVERT: E 6 LYS cc_start: 0.9634 (mttt) cc_final: 0.9372 (mttt) REVERT: E 13 LYS cc_start: 0.9720 (mtpp) cc_final: 0.9412 (mtmm) REVERT: 4 106 LYS cc_start: 0.9457 (ptpp) cc_final: 0.9196 (ptpp) REVERT: 4 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9191 (mt-10) REVERT: 4 113 LYS cc_start: 0.9738 (mttt) cc_final: 0.9411 (mtmm) REVERT: 4 117 LYS cc_start: 0.9741 (mmtp) cc_final: 0.9483 (mmmm) REVERT: 4 119 LEU cc_start: 0.9606 (mt) cc_final: 0.9336 (mt) REVERT: F 13 LYS cc_start: 0.9574 (mtpp) cc_final: 0.9238 (mtmm) REVERT: F 19 LEU cc_start: 0.9430 (mm) cc_final: 0.9158 (mm) REVERT: F 27 LYS cc_start: 0.9466 (tttt) cc_final: 0.9182 (ttpp) REVERT: 5 110 GLU cc_start: 0.9648 (mt-10) cc_final: 0.9187 (mt-10) REVERT: 5 113 LYS cc_start: 0.9722 (mttt) cc_final: 0.9491 (mtmm) REVERT: 5 117 LYS cc_start: 0.9828 (mttm) cc_final: 0.9589 (mmmm) REVERT: 5 119 LEU cc_start: 0.9521 (mt) cc_final: 0.9256 (mt) REVERT: G 8 ASP cc_start: 0.9733 (m-30) cc_final: 0.9518 (m-30) REVERT: G 20 GLU cc_start: 0.9343 (tm-30) cc_final: 0.9091 (tm-30) REVERT: G 24 GLU cc_start: 0.9380 (tp30) cc_final: 0.8900 (tm-30) REVERT: G 26 LEU cc_start: 0.9529 (mm) cc_final: 0.9318 (mm) REVERT: 6 111 ILE cc_start: 0.9715 (pt) cc_final: 0.9493 (pt) REVERT: 6 117 LYS cc_start: 0.9795 (mmtp) cc_final: 0.9472 (mmmm) REVERT: 6 119 LEU cc_start: 0.9354 (mt) cc_final: 0.9111 (mt) REVERT: H 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9413 (mtmm) REVERT: H 20 GLU cc_start: 0.9262 (tm-30) cc_final: 0.9003 (tm-30) REVERT: H 24 GLU cc_start: 0.9544 (tp30) cc_final: 0.9149 (tm-30) REVERT: 7 117 LYS cc_start: 0.9804 (mmtp) cc_final: 0.9506 (mmmm) REVERT: 7 119 LEU cc_start: 0.9474 (mt) cc_final: 0.9181 (mt) REVERT: I 10 GLU cc_start: 0.9466 (tp30) cc_final: 0.8963 (mm-30) REVERT: I 20 GLU cc_start: 0.9345 (tm-30) cc_final: 0.9008 (tm-30) REVERT: I 24 GLU cc_start: 0.9420 (tp30) cc_final: 0.8980 (tm-30) REVERT: 8 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9354 (mmmm) REVERT: 8 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9114 (mt) REVERT: 8 120 GLU cc_start: 0.9516 (pm20) cc_final: 0.9235 (pm20) REVERT: J 10 GLU cc_start: 0.9538 (tp30) cc_final: 0.8974 (mm-30) REVERT: J 20 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9028 (tm-30) REVERT: J 24 GLU cc_start: 0.9461 (tp30) cc_final: 0.9041 (tm-30) REVERT: 9 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9435 (mmmm) REVERT: 9 119 LEU cc_start: 0.9521 (mt) cc_final: 0.9186 (mt) REVERT: K 13 LYS cc_start: 0.9664 (mtpt) cc_final: 0.9372 (mtmm) REVERT: K 19 LEU cc_start: 0.9582 (mm) cc_final: 0.9313 (mm) REVERT: K 24 GLU cc_start: 0.9390 (tp30) cc_final: 0.9121 (tp30) REVERT: AA 106 LYS cc_start: 0.9594 (ptpt) cc_final: 0.9326 (ptpp) REVERT: AA 110 GLU cc_start: 0.9611 (tt0) cc_final: 0.9266 (mt-10) REVERT: AA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9508 (mmmm) REVERT: AA 120 GLU cc_start: 0.9480 (pt0) cc_final: 0.9238 (pt0) REVERT: L 8 ASP cc_start: 0.9733 (m-30) cc_final: 0.9514 (m-30) REVERT: L 10 GLU cc_start: 0.9562 (tp30) cc_final: 0.9035 (mm-30) REVERT: L 24 GLU cc_start: 0.9508 (tp30) cc_final: 0.8981 (tm-30) REVERT: L 27 LYS cc_start: 0.9531 (tttt) cc_final: 0.9175 (ptmm) REVERT: BA 117 LYS cc_start: 0.9817 (mttm) cc_final: 0.9539 (mmmm) REVERT: BA 119 LEU cc_start: 0.9409 (mt) cc_final: 0.9119 (mt) REVERT: M 8 ASP cc_start: 0.9781 (m-30) cc_final: 0.9561 (m-30) REVERT: M 24 GLU cc_start: 0.9582 (tp30) cc_final: 0.9218 (tm-30) REVERT: CA 106 LYS cc_start: 0.9524 (ptpp) cc_final: 0.9147 (ptpp) REVERT: CA 113 LYS cc_start: 0.9678 (mttt) cc_final: 0.9417 (mtmm) REVERT: CA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9590 (mmmm) REVERT: CA 119 LEU cc_start: 0.9485 (mt) cc_final: 0.9199 (mt) REVERT: N 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.9202 (tm-30) REVERT: DA 106 LYS cc_start: 0.9576 (ptmm) cc_final: 0.9259 (ptpp) REVERT: DA 113 LYS cc_start: 0.9662 (mtpp) cc_final: 0.9111 (mtmm) REVERT: DA 117 LYS cc_start: 0.9726 (mttm) cc_final: 0.9335 (mmmm) REVERT: DA 125 ILE cc_start: 0.9486 (mm) cc_final: 0.9237 (pt) REVERT: O 8 ASP cc_start: 0.9727 (m-30) cc_final: 0.9511 (m-30) REVERT: O 13 LYS cc_start: 0.9618 (mtpt) cc_final: 0.9279 (mtmm) REVERT: O 26 LEU cc_start: 0.9519 (mm) cc_final: 0.9295 (mm) REVERT: EA 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9487 (mtpp) REVERT: EA 117 LYS cc_start: 0.9759 (mmtp) cc_final: 0.9428 (mmmm) REVERT: EA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9315 (mt) REVERT: P 13 LYS cc_start: 0.9582 (mtpp) cc_final: 0.9236 (mtmm) REVERT: P 20 GLU cc_start: 0.9375 (tm-30) cc_final: 0.9155 (tm-30) REVERT: P 24 GLU cc_start: 0.9394 (tm-30) cc_final: 0.8992 (tm-30) REVERT: FA 113 LYS cc_start: 0.9711 (mttt) cc_final: 0.9413 (mtmm) REVERT: FA 117 LYS cc_start: 0.9818 (mttm) cc_final: 0.9612 (mmmm) REVERT: FA 119 LEU cc_start: 0.9515 (mt) cc_final: 0.9199 (mt) REVERT: FA 120 GLU cc_start: 0.9564 (pm20) cc_final: 0.9315 (pm20) REVERT: Q 10 GLU cc_start: 0.9386 (tp30) cc_final: 0.8981 (mm-30) REVERT: Q 20 GLU cc_start: 0.9375 (tm-30) cc_final: 0.9100 (tm-30) REVERT: Q 24 GLU cc_start: 0.9412 (tp30) cc_final: 0.8867 (tm-30) REVERT: GA 113 LYS cc_start: 0.9699 (mtpt) cc_final: 0.9386 (mtmm) REVERT: GA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9419 (mmmm) REVERT: GA 120 GLU cc_start: 0.9426 (pt0) cc_final: 0.8980 (pt0) REVERT: R 13 LYS cc_start: 0.9737 (mtpp) cc_final: 0.9522 (mtpp) REVERT: HA 106 LYS cc_start: 0.9471 (ptpp) cc_final: 0.9135 (ptpp) REVERT: HA 117 LYS cc_start: 0.9870 (mttm) cc_final: 0.9470 (mmmm) REVERT: HA 119 LEU cc_start: 0.9482 (mt) cc_final: 0.9229 (mt) REVERT: S 5 LEU cc_start: 0.9466 (mt) cc_final: 0.9257 (mp) REVERT: S 13 LYS cc_start: 0.9699 (mtpt) cc_final: 0.9362 (mtmm) REVERT: IA 101 GLN cc_start: 0.8919 (mp-120) cc_final: 0.8599 (tm-30) REVERT: IA 117 LYS cc_start: 0.9763 (mmtp) cc_final: 0.9556 (mmmm) REVERT: IA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9105 (mt) REVERT: T 26 LEU cc_start: 0.9499 (mm) cc_final: 0.9149 (mm) REVERT: JA 113 LYS cc_start: 0.9733 (mttt) cc_final: 0.9508 (mtpp) REVERT: JA 119 LEU cc_start: 0.9520 (mt) cc_final: 0.9212 (mt) REVERT: U 8 ASP cc_start: 0.9750 (m-30) cc_final: 0.9517 (m-30) REVERT: U 13 LYS cc_start: 0.9635 (mtpp) cc_final: 0.9315 (mtmm) REVERT: U 19 LEU cc_start: 0.9657 (mm) cc_final: 0.9284 (mm) REVERT: KA 110 GLU cc_start: 0.9685 (mt-10) cc_final: 0.9342 (mt-10) REVERT: KA 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9413 (mtmm) REVERT: KA 117 LYS cc_start: 0.9713 (mmtp) cc_final: 0.9443 (mmmm) REVERT: KA 119 LEU cc_start: 0.9605 (mt) cc_final: 0.9378 (mt) REVERT: V 13 LYS cc_start: 0.9673 (mtpp) cc_final: 0.9282 (mtmm) REVERT: V 15 TYR cc_start: 0.9529 (t80) cc_final: 0.9171 (t80) REVERT: V 24 GLU cc_start: 0.9450 (tp30) cc_final: 0.9004 (tm-30) REVERT: V 27 LYS cc_start: 0.9531 (tttt) cc_final: 0.9258 (ptmm) REVERT: LA 106 LYS cc_start: 0.9331 (ptpp) cc_final: 0.8873 (ptpp) REVERT: LA 110 GLU cc_start: 0.9635 (tt0) cc_final: 0.9357 (mp0) REVERT: LA 113 LYS cc_start: 0.9651 (mttt) cc_final: 0.9405 (mtmm) REVERT: LA 119 LEU cc_start: 0.9487 (mt) cc_final: 0.9286 (mt) REVERT: W 13 LYS cc_start: 0.9681 (mtpp) cc_final: 0.9281 (mtmm) REVERT: W 24 GLU cc_start: 0.9292 (tp30) cc_final: 0.9054 (tm-30) REVERT: MA 113 LYS cc_start: 0.9560 (mttt) cc_final: 0.9292 (mtmm) REVERT: MA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9353 (mmmm) REVERT: MA 119 LEU cc_start: 0.9518 (mt) cc_final: 0.9220 (mt) REVERT: MA 120 GLU cc_start: 0.9375 (pt0) cc_final: 0.9034 (pt0) REVERT: X 13 LYS cc_start: 0.9642 (mtpp) cc_final: 0.9325 (mtmm) REVERT: X 19 LEU cc_start: 0.9572 (mm) cc_final: 0.9345 (mm) REVERT: X 24 GLU cc_start: 0.9627 (tp30) cc_final: 0.9303 (tm-30) REVERT: NA 113 LYS cc_start: 0.9652 (mttt) cc_final: 0.9415 (mtpp) REVERT: NA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9474 (mmmm) REVERT: NA 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9325 (mt) REVERT: NA 120 GLU cc_start: 0.9359 (pt0) cc_final: 0.9110 (pt0) REVERT: Y 10 GLU cc_start: 0.9469 (mm-30) cc_final: 0.8934 (mm-30) REVERT: Y 20 GLU cc_start: 0.9352 (tm-30) cc_final: 0.9082 (tm-30) REVERT: Y 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9147 (tm-30) REVERT: OA 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9170 (mt) REVERT: Z 10 GLU cc_start: 0.9528 (tp30) cc_final: 0.8842 (mm-30) REVERT: Z 13 LYS cc_start: 0.9651 (mtpt) cc_final: 0.9363 (mtmm) REVERT: PA 106 LYS cc_start: 0.9589 (ptpt) cc_final: 0.9221 (ptpp) REVERT: PA 110 GLU cc_start: 0.9590 (tt0) cc_final: 0.9140 (mt-10) REVERT: PA 113 LYS cc_start: 0.9758 (mttt) cc_final: 0.9374 (mtmm) REVERT: PA 117 LYS cc_start: 0.9699 (mmtp) cc_final: 0.9438 (mmmm) REVERT: PA 119 LEU cc_start: 0.9546 (mt) cc_final: 0.9252 (mt) REVERT: a 24 GLU cc_start: 0.9330 (tp30) cc_final: 0.8968 (tm-30) REVERT: QA 106 LYS cc_start: 0.9521 (ptpp) cc_final: 0.9104 (ptpp) REVERT: QA 110 GLU cc_start: 0.9670 (mt-10) cc_final: 0.9340 (mt-10) REVERT: QA 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9445 (mmmm) REVERT: QA 119 LEU cc_start: 0.9503 (mt) cc_final: 0.9153 (mt) REVERT: QA 120 GLU cc_start: 0.9411 (pm20) cc_final: 0.9141 (pm20) REVERT: b 10 GLU cc_start: 0.9471 (tp30) cc_final: 0.8971 (mm-30) REVERT: b 20 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9035 (tm-30) REVERT: b 24 GLU cc_start: 0.9449 (tp30) cc_final: 0.9165 (tm-30) REVERT: RA 106 LYS cc_start: 0.9565 (ptpp) cc_final: 0.9288 (ptpp) REVERT: RA 117 LYS cc_start: 0.9758 (mmmm) cc_final: 0.9464 (mmmm) REVERT: RA 119 LEU cc_start: 0.9451 (mt) cc_final: 0.9204 (mt) REVERT: c 13 LYS cc_start: 0.9658 (mtpp) cc_final: 0.9319 (mtmm) REVERT: c 19 LEU cc_start: 0.9607 (mm) cc_final: 0.9356 (mm) REVERT: c 20 GLU cc_start: 0.9414 (tm-30) cc_final: 0.9134 (tm-30) REVERT: c 24 GLU cc_start: 0.9310 (tm-30) cc_final: 0.8947 (tm-30) REVERT: SA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9572 (mmmm) REVERT: SA 119 LEU cc_start: 0.9326 (mt) cc_final: 0.9004 (mt) REVERT: SA 120 GLU cc_start: 0.9335 (pm20) cc_final: 0.9121 (pm20) REVERT: d 10 GLU cc_start: 0.9457 (mm-30) cc_final: 0.8818 (mm-30) REVERT: d 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.9047 (tm-30) REVERT: TA 106 LYS cc_start: 0.9442 (ptpp) cc_final: 0.9235 (ptpp) REVERT: TA 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9451 (mtpp) REVERT: TA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9412 (mmmm) REVERT: TA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9143 (mt) REVERT: TA 120 GLU cc_start: 0.9434 (pm20) cc_final: 0.9171 (pm20) REVERT: e 10 GLU cc_start: 0.9534 (mm-30) cc_final: 0.9329 (mm-30) REVERT: e 19 LEU cc_start: 0.9560 (mm) cc_final: 0.9281 (mm) REVERT: e 24 GLU cc_start: 0.9321 (tm-30) cc_final: 0.8841 (tm-30) REVERT: UA 113 LYS cc_start: 0.9742 (mtpp) cc_final: 0.9345 (mtmm) REVERT: UA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9492 (mmmm) REVERT: UA 119 LEU cc_start: 0.9413 (mt) cc_final: 0.9019 (mt) REVERT: f 19 LEU cc_start: 0.9574 (mm) cc_final: 0.9284 (mm) REVERT: f 24 GLU cc_start: 0.9310 (tm-30) cc_final: 0.9080 (tm-30) REVERT: VA 113 LYS cc_start: 0.9664 (mttt) cc_final: 0.9295 (mtmm) REVERT: VA 117 LYS cc_start: 0.9689 (mmtp) cc_final: 0.9385 (mmmm) REVERT: VA 119 LEU cc_start: 0.9658 (mt) cc_final: 0.9422 (mt) REVERT: g 6 LYS cc_start: 0.9551 (mttt) cc_final: 0.8970 (mtmm) REVERT: g 8 ASP cc_start: 0.9714 (m-30) cc_final: 0.9431 (m-30) REVERT: g 10 GLU cc_start: 0.9461 (tp30) cc_final: 0.8933 (mm-30) REVERT: g 24 GLU cc_start: 0.9332 (tp30) cc_final: 0.9021 (tm-30) REVERT: g 29 GLN cc_start: 0.8666 (mt0) cc_final: 0.8294 (tp-100) REVERT: WA 106 LYS cc_start: 0.9510 (ptpp) cc_final: 0.9294 (ptpp) REVERT: WA 117 LYS cc_start: 0.9711 (mttm) cc_final: 0.9300 (mmmm) REVERT: WA 119 LEU cc_start: 0.9530 (mt) cc_final: 0.9261 (mt) REVERT: WA 120 GLU cc_start: 0.9397 (pt0) cc_final: 0.8890 (pt0) REVERT: h 6 LYS cc_start: 0.9322 (mtmt) cc_final: 0.9048 (mtmm) REVERT: h 13 LYS cc_start: 0.9742 (mtpp) cc_final: 0.9445 (mtmm) REVERT: h 19 LEU cc_start: 0.9617 (mm) cc_final: 0.9407 (mm) REVERT: h 24 GLU cc_start: 0.9585 (tp30) cc_final: 0.9204 (tm-30) REVERT: XA 117 LYS cc_start: 0.9781 (mmtp) cc_final: 0.9371 (mmmm) REVERT: XA 119 LEU cc_start: 0.9498 (mt) cc_final: 0.9233 (mt) REVERT: i 10 GLU cc_start: 0.9513 (tp30) cc_final: 0.8972 (mm-30) REVERT: i 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.8972 (tm-30) REVERT: YA 119 LEU cc_start: 0.9632 (mt) cc_final: 0.9336 (mt) REVERT: j 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9177 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9228 (mmmm) REVERT: ZA 120 GLU cc_start: 0.9491 (pt0) cc_final: 0.9086 (pp20) REVERT: k 10 GLU cc_start: 0.9498 (tp30) cc_final: 0.9062 (mm-30) REVERT: k 13 LYS cc_start: 0.9736 (mtpt) cc_final: 0.9356 (mtmm) REVERT: k 20 GLU cc_start: 0.9335 (tm-30) cc_final: 0.9010 (tm-30) REVERT: k 24 GLU cc_start: 0.9611 (tp30) cc_final: 0.9284 (tm-30) REVERT: aA 110 GLU cc_start: 0.9610 (tt0) cc_final: 0.9046 (tp30) REVERT: aA 113 LYS cc_start: 0.9736 (mttt) cc_final: 0.9488 (mtpp) REVERT: aA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9552 (mmmm) REVERT: aA 124 GLU cc_start: 0.9589 (mm-30) cc_final: 0.9245 (mm-30) REVERT: l 13 LYS cc_start: 0.9638 (mtpp) cc_final: 0.9040 (mtmm) REVERT: l 20 GLU cc_start: 0.9005 (tm-30) cc_final: 0.8510 (tm-30) REVERT: l 24 GLU cc_start: 0.9531 (mm-30) cc_final: 0.8980 (mm-30) REVERT: bA 117 LYS cc_start: 0.9835 (mmtp) cc_final: 0.9438 (mmmm) REVERT: bA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9152 (mt) REVERT: m 13 LYS cc_start: 0.9733 (mtpp) cc_final: 0.9414 (mtmm) REVERT: cA 106 LYS cc_start: 0.9528 (ptpp) cc_final: 0.9207 (ptpp) REVERT: cA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9517 (mmmm) REVERT: cA 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9245 (mt) REVERT: cA 120 GLU cc_start: 0.9426 (pt0) cc_final: 0.9221 (pt0) REVERT: dA 110 GLU cc_start: 0.9664 (mt-10) cc_final: 0.9294 (mt-10) REVERT: dA 119 LEU cc_start: 0.9581 (mt) cc_final: 0.9325 (mt) REVERT: o 15 TYR cc_start: 0.9653 (t80) cc_final: 0.9331 (t80) REVERT: o 19 LEU cc_start: 0.9514 (mm) cc_final: 0.9007 (mm) REVERT: o 24 GLU cc_start: 0.9519 (tp30) cc_final: 0.9117 (tm-30) REVERT: o 27 LYS cc_start: 0.9353 (tttt) cc_final: 0.9126 (ptmm) REVERT: eA 117 LYS cc_start: 0.9641 (mmmm) cc_final: 0.9269 (mmmm) REVERT: eA 119 LEU cc_start: 0.9558 (mt) cc_final: 0.9257 (mt) REVERT: p 24 GLU cc_start: 0.9545 (tp30) cc_final: 0.9294 (tm-30) REVERT: fA 106 LYS cc_start: 0.9576 (ptpt) cc_final: 0.9259 (ptpp) REVERT: fA 110 GLU cc_start: 0.9610 (tt0) cc_final: 0.9273 (mt-10) REVERT: fA 113 LYS cc_start: 0.9623 (mttt) cc_final: 0.9392 (mtmm) REVERT: fA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9514 (mmmm) REVERT: fA 125 ILE cc_start: 0.9384 (mm) cc_final: 0.9164 (pt) REVERT: q 8 ASP cc_start: 0.9742 (m-30) cc_final: 0.9478 (m-30) REVERT: q 20 GLU cc_start: 0.9300 (tm-30) cc_final: 0.9035 (tm-30) REVERT: q 24 GLU cc_start: 0.9340 (tp30) cc_final: 0.9077 (tm-30) REVERT: gA 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9557 (mmmm) REVERT: gA 119 LEU cc_start: 0.9465 (mt) cc_final: 0.9104 (mt) REVERT: gA 120 GLU cc_start: 0.9299 (pt0) cc_final: 0.8992 (pt0) REVERT: r 10 GLU cc_start: 0.9526 (tp30) cc_final: 0.9040 (mm-30) REVERT: r 24 GLU cc_start: 0.9623 (tp30) cc_final: 0.9204 (tm-30) REVERT: hA 110 GLU cc_start: 0.9534 (mt-10) cc_final: 0.9157 (mt-10) REVERT: hA 113 LYS cc_start: 0.9663 (mttt) cc_final: 0.9313 (mtmm) REVERT: hA 117 LYS cc_start: 0.9669 (mmtp) cc_final: 0.9406 (mmmm) REVERT: hA 119 LEU cc_start: 0.9602 (mt) cc_final: 0.9375 (mt) REVERT: hA 120 GLU cc_start: 0.9312 (pt0) cc_final: 0.9084 (pt0) REVERT: s 20 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8980 (tm-30) REVERT: s 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9196 (tp30) REVERT: iA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9495 (mmmm) REVERT: iA 119 LEU cc_start: 0.9355 (mt) cc_final: 0.8980 (mt) REVERT: iA 120 GLU cc_start: 0.9263 (pt0) cc_final: 0.8982 (pt0) REVERT: iA 126 LEU cc_start: 0.9053 (mt) cc_final: 0.8849 (mt) REVERT: t 12 LEU cc_start: 0.9676 (mm) cc_final: 0.9464 (mm) REVERT: t 13 LYS cc_start: 0.9779 (mtpt) cc_final: 0.9154 (mtmm) REVERT: t 20 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8984 (tm-30) REVERT: t 24 GLU cc_start: 0.9435 (tp30) cc_final: 0.8901 (tm-30) REVERT: jA 106 LYS cc_start: 0.9570 (ptpp) cc_final: 0.9077 (ptpp) REVERT: jA 110 GLU cc_start: 0.9698 (tt0) cc_final: 0.9249 (mt-10) REVERT: jA 117 LYS cc_start: 0.9789 (mmtp) cc_final: 0.9587 (mmmm) REVERT: jA 119 LEU cc_start: 0.9435 (mt) cc_final: 0.9178 (mt) REVERT: u 10 GLU cc_start: 0.9526 (mm-30) cc_final: 0.9314 (mm-30) REVERT: u 13 LYS cc_start: 0.9626 (mtpp) cc_final: 0.9311 (mtmm) REVERT: u 19 LEU cc_start: 0.9598 (mm) cc_final: 0.9290 (mm) REVERT: u 29 GLN cc_start: 0.8539 (mt0) cc_final: 0.8168 (tp-100) REVERT: kA 117 LYS cc_start: 0.9643 (mmmm) cc_final: 0.9294 (mmmm) REVERT: v 10 GLU cc_start: 0.9570 (tp30) cc_final: 0.9017 (mm-30) REVERT: lA 106 LYS cc_start: 0.9632 (ptpt) cc_final: 0.9417 (ptpp) REVERT: lA 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9419 (mtpp) REVERT: lA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9504 (mmmm) REVERT: lA 119 LEU cc_start: 0.9580 (mt) cc_final: 0.9176 (mt) REVERT: w 13 LYS cc_start: 0.9752 (mtpp) cc_final: 0.9369 (mtmm) REVERT: w 24 GLU cc_start: 0.9558 (tp30) cc_final: 0.9336 (tm-30) REVERT: mA 106 LYS cc_start: 0.9544 (ptpp) cc_final: 0.9235 (ptpp) REVERT: mA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9426 (mmmm) REVERT: x 13 LYS cc_start: 0.9653 (mtpp) cc_final: 0.9068 (mtmm) REVERT: x 19 LEU cc_start: 0.9714 (mm) cc_final: 0.9417 (mm) REVERT: x 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9224 (tm-30) REVERT: nA 106 LYS cc_start: 0.9641 (ptpt) cc_final: 0.9260 (ptpp) REVERT: nA 110 GLU cc_start: 0.9635 (tt0) cc_final: 0.9248 (mt-10) REVERT: nA 113 LYS cc_start: 0.9674 (mttt) cc_final: 0.9420 (mtmm) REVERT: nA 117 LYS cc_start: 0.9772 (mmtp) cc_final: 0.9363 (mmmm) REVERT: nA 119 LEU cc_start: 0.9531 (mt) cc_final: 0.9242 (mt) REVERT: nA 120 GLU cc_start: 0.9489 (pt0) cc_final: 0.9209 (pp20) REVERT: y 10 GLU cc_start: 0.9553 (tp30) cc_final: 0.9043 (mm-30) REVERT: y 13 LYS cc_start: 0.9723 (mtpp) cc_final: 0.9288 (mtmm) REVERT: y 24 GLU cc_start: 0.9492 (tp30) cc_final: 0.9198 (tm-30) REVERT: oA 106 LYS cc_start: 0.9583 (ptpp) cc_final: 0.9294 (ptpp) REVERT: oA 113 LYS cc_start: 0.9766 (mttt) cc_final: 0.9491 (mtpp) REVERT: oA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9535 (mmmm) REVERT: z 13 LYS cc_start: 0.9692 (mtpt) cc_final: 0.9432 (mtmm) REVERT: z 24 GLU cc_start: 0.9604 (tp30) cc_final: 0.9182 (tm-30) REVERT: pA 110 GLU cc_start: 0.9659 (tt0) cc_final: 0.9333 (mt-10) REVERT: pA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9421 (mmmm) REVERT: pA 119 LEU cc_start: 0.9442 (mt) cc_final: 0.9097 (mt) REVERT: pA 120 GLU cc_start: 0.9430 (pm20) cc_final: 0.9151 (pm20) outliers start: 1 outliers final: 0 residues processed: 1435 average time/residue: 0.1700 time to fit residues: 367.8567 Evaluate side-chains 1178 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1178 time to evaluate : 0.706 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 201 optimal weight: 4.9990 chunk 18 optimal weight: 6.9990 chunk 139 optimal weight: 10.0000 chunk 71 optimal weight: 0.9990 chunk 33 optimal weight: 1.9990 chunk 80 optimal weight: 0.6980 chunk 177 optimal weight: 5.9990 chunk 131 optimal weight: 10.0000 chunk 170 optimal weight: 0.9980 chunk 77 optimal weight: 0.9990 chunk 185 optimal weight: 2.9990 overall best weight: 1.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: G 29 GLN M 29 GLN ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dA 101 GLN gA 101 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3065 r_free = 0.3065 target = 0.047750 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2749 r_free = 0.2749 target = 0.033389 restraints weight = 100459.201| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.2797 r_free = 0.2797 target = 0.035013 restraints weight = 54546.033| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2828 r_free = 0.2828 target = 0.036132 restraints weight = 36278.868| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 28)----------------| | r_work = 0.2849 r_free = 0.2849 target = 0.036904 restraints weight = 27247.759| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2860 r_free = 0.2860 target = 0.037342 restraints weight = 22331.232| |-----------------------------------------------------------------------------| r_work (final): 0.2851 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8661 moved from start: 0.5701 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.054 23504 Z= 0.155 Angle : 0.726 10.298 31512 Z= 0.412 Chirality : 0.040 0.156 3848 Planarity : 0.002 0.018 3952 Dihedral : 4.317 51.267 3120 Min Nonbonded Distance : 2.307 Molprobity Statistics. All-atom Clashscore : 11.69 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.45 (0.14), residues: 2808 helix: 2.28 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.043 0.002 TYR r 15 HIS 0.007 0.001 HISFA 122 Details of bonding type rmsd covalent geometry : bond 0.00337 (23504) covalent geometry : angle 0.72623 (31512) hydrogen bonds : bond 0.03535 ( 2496) hydrogen bonds : angle 4.39538 ( 7488) *********************** 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 1459 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1459 time to evaluate : 0.916 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: A 24 GLU cc_start: 0.9593 (tp30) cc_final: 0.9217 (tm-30) REVERT: 0 113 LYS cc_start: 0.9709 (mttt) cc_final: 0.9453 (mtpp) REVERT: 0 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9528 (mmmm) REVERT: 0 119 LEU cc_start: 0.9520 (mt) cc_final: 0.9157 (mt) REVERT: 0 120 GLU cc_start: 0.9363 (pt0) cc_final: 0.9134 (pt0) REVERT: B 10 GLU cc_start: 0.9533 (tp30) cc_final: 0.8656 (mm-30) REVERT: B 13 LYS cc_start: 0.9635 (mtpp) cc_final: 0.9025 (mtmm) REVERT: B 20 GLU cc_start: 0.9436 (tm-30) cc_final: 0.9109 (tm-30) REVERT: B 24 GLU cc_start: 0.9429 (tp30) cc_final: 0.9054 (tm-30) REVERT: 1 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9450 (mmmm) REVERT: 1 119 LEU cc_start: 0.9359 (mt) cc_final: 0.9142 (mt) REVERT: C 13 LYS cc_start: 0.9715 (mtpt) cc_final: 0.9426 (mtmm) REVERT: C 24 GLU cc_start: 0.9520 (tp30) cc_final: 0.9296 (tm-30) REVERT: 2 106 LYS cc_start: 0.9531 (ptpp) cc_final: 0.9149 (ptpp) REVERT: 2 110 GLU cc_start: 0.9596 (tt0) cc_final: 0.9237 (mt-10) REVERT: 2 113 LYS cc_start: 0.9724 (mttt) cc_final: 0.9393 (mtmm) REVERT: 2 117 LYS cc_start: 0.9688 (mmtp) cc_final: 0.9466 (mmmm) REVERT: 2 119 LEU cc_start: 0.9382 (mt) cc_final: 0.9084 (mt) REVERT: 2 120 GLU cc_start: 0.9503 (pm20) cc_final: 0.9266 (pm20) REVERT: D 13 LYS cc_start: 0.9666 (mtpt) cc_final: 0.9281 (mtmm) REVERT: D 24 GLU cc_start: 0.9435 (tp30) cc_final: 0.9004 (tm-30) REVERT: D 27 LYS cc_start: 0.9516 (tttt) cc_final: 0.9225 (ptmm) REVERT: 3 113 LYS cc_start: 0.9693 (mtpt) cc_final: 0.9417 (mtpp) REVERT: 3 117 LYS cc_start: 0.9688 (mmtp) cc_final: 0.9467 (mmmm) REVERT: 3 119 LEU cc_start: 0.9532 (mt) cc_final: 0.9171 (mt) REVERT: 3 120 GLU cc_start: 0.9478 (pm20) cc_final: 0.9216 (pm20) REVERT: E 4 ILE cc_start: 0.9484 (mt) cc_final: 0.9282 (mp) REVERT: E 13 LYS cc_start: 0.9704 (mtpp) cc_final: 0.9395 (mtmm) REVERT: E 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.9179 (tm-30) REVERT: 4 110 GLU cc_start: 0.9684 (tt0) cc_final: 0.9234 (mt-10) REVERT: 4 113 LYS cc_start: 0.9725 (mttt) cc_final: 0.9399 (mtmm) REVERT: 4 117 LYS cc_start: 0.9732 (mmtp) cc_final: 0.9430 (mmmm) REVERT: 4 119 LEU cc_start: 0.9536 (mt) cc_final: 0.9269 (mt) REVERT: 4 124 GLU cc_start: 0.9238 (pp20) cc_final: 0.8847 (pp20) REVERT: F 13 LYS cc_start: 0.9573 (mtpp) cc_final: 0.9293 (mtmm) REVERT: F 19 LEU cc_start: 0.9380 (mm) cc_final: 0.9099 (mm) REVERT: F 24 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8999 (tm-30) REVERT: F 27 LYS cc_start: 0.9365 (tttt) cc_final: 0.8984 (ttpp) REVERT: 5 110 GLU cc_start: 0.9631 (mt-10) cc_final: 0.9144 (mt-10) REVERT: 5 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9425 (mmmm) REVERT: 5 119 LEU cc_start: 0.9407 (mt) cc_final: 0.9118 (mt) REVERT: G 20 GLU cc_start: 0.9353 (tm-30) cc_final: 0.9099 (tm-30) REVERT: G 24 GLU cc_start: 0.9349 (tp30) cc_final: 0.8891 (tm-30) REVERT: 6 117 LYS cc_start: 0.9707 (mmtp) cc_final: 0.9453 (mmmm) REVERT: 6 119 LEU cc_start: 0.9225 (mt) cc_final: 0.8912 (mt) REVERT: H 13 LYS cc_start: 0.9692 (mtpt) cc_final: 0.9434 (mtmm) REVERT: H 20 GLU cc_start: 0.9275 (tm-30) cc_final: 0.9035 (tm-30) REVERT: H 24 GLU cc_start: 0.9500 (tp30) cc_final: 0.9172 (tm-30) REVERT: 7 117 LYS cc_start: 0.9785 (mmtp) cc_final: 0.9475 (mmmm) REVERT: 7 119 LEU cc_start: 0.9405 (mt) cc_final: 0.9098 (mt) REVERT: 7 120 GLU cc_start: 0.9457 (pt0) cc_final: 0.9240 (pt0) REVERT: I 10 GLU cc_start: 0.9452 (tp30) cc_final: 0.8930 (mm-30) REVERT: I 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9018 (tm-30) REVERT: I 24 GLU cc_start: 0.9383 (tp30) cc_final: 0.8977 (tm-30) REVERT: 8 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9342 (mmmm) REVERT: 8 119 LEU cc_start: 0.9429 (mt) cc_final: 0.9020 (mt) REVERT: 8 120 GLU cc_start: 0.9477 (pm20) cc_final: 0.9195 (pm20) REVERT: J 10 GLU cc_start: 0.9540 (tp30) cc_final: 0.9273 (mm-30) REVERT: J 20 GLU cc_start: 0.9323 (tm-30) cc_final: 0.9003 (tm-30) REVERT: J 24 GLU cc_start: 0.9426 (tp30) cc_final: 0.9006 (tm-30) REVERT: 9 117 LYS cc_start: 0.9723 (mttm) cc_final: 0.9414 (mmmm) REVERT: 9 119 LEU cc_start: 0.9413 (mt) cc_final: 0.9000 (mt) REVERT: 9 126 LEU cc_start: 0.8804 (mt) cc_final: 0.8576 (mt) REVERT: K 13 LYS cc_start: 0.9697 (mtpt) cc_final: 0.9397 (mtmm) REVERT: K 19 LEU cc_start: 0.9560 (mm) cc_final: 0.9301 (mm) REVERT: K 24 GLU cc_start: 0.9325 (tp30) cc_final: 0.9104 (tm-30) REVERT: AA 106 LYS cc_start: 0.9580 (ptpt) cc_final: 0.9312 (ptpp) REVERT: AA 110 GLU cc_start: 0.9605 (tt0) cc_final: 0.9254 (mt-10) REVERT: AA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9486 (mmmm) REVERT: AA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9343 (mt) REVERT: L 10 GLU cc_start: 0.9579 (tp30) cc_final: 0.9010 (mm-30) REVERT: L 24 GLU cc_start: 0.9501 (tp30) cc_final: 0.9027 (tm-30) REVERT: L 27 LYS cc_start: 0.9561 (tttt) cc_final: 0.9223 (ptmm) REVERT: BA 117 LYS cc_start: 0.9827 (mttm) cc_final: 0.9535 (mmmm) REVERT: BA 119 LEU cc_start: 0.9322 (mt) cc_final: 0.9038 (mt) REVERT: BA 120 GLU cc_start: 0.9445 (pm20) cc_final: 0.9159 (pm20) REVERT: M 13 LYS cc_start: 0.9616 (mtpp) cc_final: 0.9323 (mtmm) REVERT: M 24 GLU cc_start: 0.9576 (tp30) cc_final: 0.9309 (tm-30) REVERT: CA 113 LYS cc_start: 0.9665 (mttt) cc_final: 0.9360 (mtmm) REVERT: CA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9488 (mmmm) REVERT: CA 119 LEU cc_start: 0.9371 (mt) cc_final: 0.9072 (mt) REVERT: N 13 LYS cc_start: 0.9675 (mtpp) cc_final: 0.9321 (mtmm) REVERT: N 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.9153 (tm-30) REVERT: DA 106 LYS cc_start: 0.9531 (ptmm) cc_final: 0.9189 (ptpp) REVERT: DA 113 LYS cc_start: 0.9648 (mtpp) cc_final: 0.9123 (mtmm) REVERT: DA 117 LYS cc_start: 0.9705 (mttm) cc_final: 0.9346 (mmmm) REVERT: DA 119 LEU cc_start: 0.9633 (mt) cc_final: 0.9431 (mt) REVERT: DA 120 GLU cc_start: 0.9242 (pt0) cc_final: 0.9011 (pt0) REVERT: DA 125 ILE cc_start: 0.9479 (mm) cc_final: 0.9236 (pt) REVERT: O 6 LYS cc_start: 0.9596 (mttm) cc_final: 0.9343 (mtmm) REVERT: O 8 ASP cc_start: 0.9778 (m-30) cc_final: 0.9543 (m-30) REVERT: O 13 LYS cc_start: 0.9605 (mtpt) cc_final: 0.9269 (mtmm) REVERT: O 24 GLU cc_start: 0.9546 (tp30) cc_final: 0.8986 (tm-30) REVERT: O 26 LEU cc_start: 0.9453 (mm) cc_final: 0.9251 (mm) REVERT: EA 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9488 (mtpp) REVERT: EA 117 LYS cc_start: 0.9703 (mmtp) cc_final: 0.9433 (mmmm) REVERT: EA 119 LEU cc_start: 0.9530 (mt) cc_final: 0.9248 (mt) REVERT: P 13 LYS cc_start: 0.9604 (mtpp) cc_final: 0.9270 (mtmm) REVERT: P 19 LEU cc_start: 0.9558 (mm) cc_final: 0.9316 (mm) REVERT: P 20 GLU cc_start: 0.9363 (tm-30) cc_final: 0.9121 (tm-30) REVERT: P 24 GLU cc_start: 0.9377 (tm-30) cc_final: 0.8963 (tm-30) REVERT: FA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9575 (mmmm) REVERT: FA 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9203 (mt) REVERT: FA 120 GLU cc_start: 0.9471 (pm20) cc_final: 0.9232 (pm20) REVERT: Q 10 GLU cc_start: 0.9368 (tp30) cc_final: 0.8956 (mm-30) REVERT: Q 20 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9046 (tm-30) REVERT: Q 24 GLU cc_start: 0.9381 (tp30) cc_final: 0.8802 (tm-30) REVERT: GA 113 LYS cc_start: 0.9694 (mtpt) cc_final: 0.9389 (mtmm) REVERT: GA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9437 (mmmm) REVERT: GA 120 GLU cc_start: 0.9410 (pt0) cc_final: 0.9002 (pt0) REVERT: HA 106 LYS cc_start: 0.9512 (ptpp) cc_final: 0.9194 (ptpp) REVERT: HA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9577 (mmmm) REVERT: HA 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9125 (mt) REVERT: S 13 LYS cc_start: 0.9724 (mtpt) cc_final: 0.9452 (mtmm) REVERT: IA 106 LYS cc_start: 0.9486 (ptpp) cc_final: 0.9146 (ptpp) REVERT: IA 119 LEU cc_start: 0.9356 (mt) cc_final: 0.8982 (mt) REVERT: T 10 GLU cc_start: 0.9509 (tp30) cc_final: 0.8958 (mm-30) REVERT: T 26 LEU cc_start: 0.9458 (mm) cc_final: 0.9133 (mm) REVERT: JA 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9503 (mtpp) REVERT: JA 117 LYS cc_start: 0.9761 (mmtp) cc_final: 0.9531 (mmmm) REVERT: JA 119 LEU cc_start: 0.9474 (mt) cc_final: 0.9195 (mt) REVERT: JA 126 LEU cc_start: 0.8784 (mt) cc_final: 0.8551 (mt) REVERT: U 8 ASP cc_start: 0.9750 (m-30) cc_final: 0.9541 (m-30) REVERT: U 13 LYS cc_start: 0.9625 (mtpp) cc_final: 0.9308 (mtmm) REVERT: U 19 LEU cc_start: 0.9641 (mm) cc_final: 0.9238 (mm) REVERT: KA 110 GLU cc_start: 0.9700 (mt-10) cc_final: 0.9381 (mt-10) REVERT: KA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9388 (mtmm) REVERT: KA 117 LYS cc_start: 0.9703 (mmtp) cc_final: 0.9417 (mmmm) REVERT: KA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9273 (mt) REVERT: V 10 GLU cc_start: 0.9509 (tp30) cc_final: 0.8666 (mm-30) REVERT: V 13 LYS cc_start: 0.9656 (mtpp) cc_final: 0.9300 (mtmm) REVERT: V 15 TYR cc_start: 0.9506 (t80) cc_final: 0.9223 (t80) REVERT: V 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.9014 (tm-30) REVERT: V 27 LYS cc_start: 0.9524 (tttt) cc_final: 0.9247 (ptmm) REVERT: LA 106 LYS cc_start: 0.9330 (ptpp) cc_final: 0.8882 (ptpp) REVERT: LA 110 GLU cc_start: 0.9623 (tt0) cc_final: 0.9414 (mp0) REVERT: LA 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9247 (mt) REVERT: W 13 LYS cc_start: 0.9682 (mtpp) cc_final: 0.9360 (mtmm) REVERT: W 15 TYR cc_start: 0.9514 (t80) cc_final: 0.9196 (t80) REVERT: W 24 GLU cc_start: 0.9246 (tp30) cc_final: 0.8953 (tm-30) REVERT: MA 113 LYS cc_start: 0.9572 (mttt) cc_final: 0.9270 (mtmm) REVERT: MA 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9370 (mmmm) REVERT: MA 119 LEU cc_start: 0.9484 (mt) cc_final: 0.9158 (mt) REVERT: MA 120 GLU cc_start: 0.9362 (pt0) cc_final: 0.9000 (pt0) REVERT: X 5 LEU cc_start: 0.9581 (mt) cc_final: 0.9314 (mp) REVERT: X 13 LYS cc_start: 0.9604 (mtpp) cc_final: 0.9272 (mtmm) REVERT: X 19 LEU cc_start: 0.9541 (mm) cc_final: 0.9279 (mm) REVERT: X 24 GLU cc_start: 0.9560 (tp30) cc_final: 0.9320 (tm-30) REVERT: NA 113 LYS cc_start: 0.9645 (mttt) cc_final: 0.9420 (mtpp) REVERT: NA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9488 (mmmm) REVERT: NA 119 LEU cc_start: 0.9519 (mt) cc_final: 0.9208 (mt) REVERT: NA 120 GLU cc_start: 0.9366 (pt0) cc_final: 0.9083 (pt0) REVERT: Y 10 GLU cc_start: 0.9457 (mm-30) cc_final: 0.8683 (mm-30) REVERT: Y 13 LYS cc_start: 0.9674 (mtpp) cc_final: 0.9355 (mtmm) REVERT: Y 20 GLU cc_start: 0.9281 (tm-30) cc_final: 0.8998 (tm-30) REVERT: Y 24 GLU cc_start: 0.9494 (tp30) cc_final: 0.9098 (tm-30) REVERT: Y 25 ILE cc_start: 0.9388 (mt) cc_final: 0.9184 (mt) REVERT: OA 119 LEU cc_start: 0.9441 (mt) cc_final: 0.9103 (mt) REVERT: Z 13 LYS cc_start: 0.9653 (mtpt) cc_final: 0.9320 (mtmm) REVERT: Z 24 GLU cc_start: 0.9565 (tp30) cc_final: 0.8941 (tm-30) REVERT: PA 106 LYS cc_start: 0.9574 (ptpt) cc_final: 0.9272 (ptpp) REVERT: PA 110 GLU cc_start: 0.9585 (tt0) cc_final: 0.9262 (mt-10) REVERT: PA 113 LYS cc_start: 0.9742 (mttt) cc_final: 0.9360 (mtmm) REVERT: PA 117 LYS cc_start: 0.9691 (mmtp) cc_final: 0.9445 (mmmm) REVERT: PA 119 LEU cc_start: 0.9538 (mt) cc_final: 0.9263 (mt) REVERT: a 24 GLU cc_start: 0.9298 (tp30) cc_final: 0.8996 (tm-30) REVERT: QA 106 LYS cc_start: 0.9518 (ptpp) cc_final: 0.9298 (ptpp) REVERT: QA 117 LYS cc_start: 0.9730 (mttm) cc_final: 0.9414 (mmmm) REVERT: QA 119 LEU cc_start: 0.9462 (mt) cc_final: 0.9103 (mt) REVERT: QA 120 GLU cc_start: 0.9362 (pm20) cc_final: 0.9110 (pm20) REVERT: b 13 LYS cc_start: 0.9686 (mtpp) cc_final: 0.9475 (mtpp) REVERT: b 20 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9036 (tm-30) REVERT: b 24 GLU cc_start: 0.9429 (tp30) cc_final: 0.9075 (tm-30) REVERT: RA 106 LYS cc_start: 0.9534 (ptpp) cc_final: 0.9185 (ptpp) REVERT: RA 117 LYS cc_start: 0.9753 (mmmm) cc_final: 0.9454 (mmmm) REVERT: RA 119 LEU cc_start: 0.9398 (mt) cc_final: 0.9098 (mt) REVERT: c 13 LYS cc_start: 0.9609 (mtpp) cc_final: 0.9302 (mtmm) REVERT: c 20 GLU cc_start: 0.9380 (tm-30) cc_final: 0.9098 (tm-30) REVERT: c 24 GLU cc_start: 0.9290 (tm-30) cc_final: 0.8916 (tm-30) REVERT: SA 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9600 (mmmm) REVERT: SA 119 LEU cc_start: 0.9286 (mt) cc_final: 0.9001 (mt) REVERT: SA 120 GLU cc_start: 0.9406 (pm20) cc_final: 0.9097 (pm20) REVERT: d 8 ASP cc_start: 0.9717 (m-30) cc_final: 0.9484 (m-30) REVERT: d 10 GLU cc_start: 0.9459 (mm-30) cc_final: 0.8804 (mm-30) REVERT: d 24 GLU cc_start: 0.9472 (tp30) cc_final: 0.9016 (tm-30) REVERT: TA 106 LYS cc_start: 0.9441 (ptpp) cc_final: 0.9219 (ptpp) REVERT: TA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9451 (mtpp) REVERT: TA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9386 (mmmm) REVERT: TA 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9065 (mt) REVERT: TA 120 GLU cc_start: 0.9387 (pm20) cc_final: 0.9107 (pm20) REVERT: e 10 GLU cc_start: 0.9515 (mm-30) cc_final: 0.9285 (mm-30) REVERT: e 19 LEU cc_start: 0.9535 (mm) cc_final: 0.9299 (mm) REVERT: e 24 GLU cc_start: 0.9277 (tm-30) cc_final: 0.8791 (tm-30) REVERT: UA 113 LYS cc_start: 0.9727 (mtpp) cc_final: 0.9377 (mtmm) REVERT: UA 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9500 (mmmm) REVERT: UA 119 LEU cc_start: 0.9383 (mt) cc_final: 0.9063 (mt) REVERT: f 19 LEU cc_start: 0.9505 (mm) cc_final: 0.9218 (mm) REVERT: f 24 GLU cc_start: 0.9377 (tm-30) cc_final: 0.9055 (tm-30) REVERT: VA 113 LYS cc_start: 0.9658 (mttt) cc_final: 0.9340 (mtmm) REVERT: VA 117 LYS cc_start: 0.9703 (mmtp) cc_final: 0.9391 (mmmm) REVERT: VA 119 LEU cc_start: 0.9614 (mt) cc_final: 0.9348 (mt) REVERT: g 6 LYS cc_start: 0.9529 (mttt) cc_final: 0.8801 (mtmm) REVERT: g 10 GLU cc_start: 0.9432 (tp30) cc_final: 0.8913 (mm-30) REVERT: g 24 GLU cc_start: 0.9304 (tp30) cc_final: 0.9099 (tm-30) REVERT: WA 117 LYS cc_start: 0.9695 (mttm) cc_final: 0.9327 (mmmm) REVERT: WA 119 LEU cc_start: 0.9493 (mt) cc_final: 0.9202 (mt) REVERT: WA 120 GLU cc_start: 0.9365 (pt0) cc_final: 0.8982 (pt0) REVERT: h 6 LYS cc_start: 0.9302 (mtmt) cc_final: 0.9040 (mtmm) REVERT: h 13 LYS cc_start: 0.9722 (mtpp) cc_final: 0.9436 (mtmm) REVERT: h 24 GLU cc_start: 0.9574 (tp30) cc_final: 0.9155 (tm-30) REVERT: XA 113 LYS cc_start: 0.9620 (mtpp) cc_final: 0.9230 (mtmm) REVERT: XA 119 LEU cc_start: 0.9329 (mt) cc_final: 0.9052 (mt) REVERT: i 6 LYS cc_start: 0.9685 (mtpp) cc_final: 0.9320 (mtmm) REVERT: i 24 GLU cc_start: 0.9430 (tp30) cc_final: 0.8964 (tm-30) REVERT: YA 119 LEU cc_start: 0.9620 (mt) cc_final: 0.9369 (mt) REVERT: j 24 GLU cc_start: 0.9493 (tp30) cc_final: 0.9169 (tm-30) REVERT: ZA 106 LYS cc_start: 0.9474 (ptpp) cc_final: 0.9164 (ptpp) REVERT: ZA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9433 (mmmm) REVERT: ZA 120 GLU cc_start: 0.9434 (pt0) cc_final: 0.9131 (pt0) REVERT: k 20 GLU cc_start: 0.9337 (tm-30) cc_final: 0.8990 (tm-30) REVERT: k 24 GLU cc_start: 0.9592 (tp30) cc_final: 0.9285 (tm-30) REVERT: aA 110 GLU cc_start: 0.9613 (tt0) cc_final: 0.9044 (tp30) REVERT: aA 113 LYS cc_start: 0.9726 (mttt) cc_final: 0.9456 (mtpp) REVERT: aA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9456 (mmmm) REVERT: l 13 LYS cc_start: 0.9603 (mtpp) cc_final: 0.9028 (mtmm) REVERT: l 19 LEU cc_start: 0.9665 (mm) cc_final: 0.9445 (mm) REVERT: l 20 GLU cc_start: 0.9004 (tm-30) cc_final: 0.8511 (tm-30) REVERT: l 24 GLU cc_start: 0.9529 (mm-30) cc_final: 0.9023 (mm-30) REVERT: bA 117 LYS cc_start: 0.9744 (mmtp) cc_final: 0.9495 (mmmm) REVERT: bA 119 LEU cc_start: 0.9425 (mt) cc_final: 0.9104 (mt) REVERT: m 13 LYS cc_start: 0.9718 (mtpp) cc_final: 0.9403 (mtmm) REVERT: cA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9487 (mmmm) REVERT: cA 119 LEU cc_start: 0.9474 (mt) cc_final: 0.9202 (mt) REVERT: cA 120 GLU cc_start: 0.9424 (pt0) cc_final: 0.9080 (pt0) REVERT: n 13 LYS cc_start: 0.9653 (mtpp) cc_final: 0.9297 (mtmm) REVERT: n 19 LEU cc_start: 0.9567 (mm) cc_final: 0.9224 (mm) REVERT: dA 110 GLU cc_start: 0.9664 (mt-10) cc_final: 0.9359 (mt-10) REVERT: dA 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9211 (mt) REVERT: o 15 TYR cc_start: 0.9621 (t80) cc_final: 0.9400 (t80) REVERT: o 24 GLU cc_start: 0.9442 (tp30) cc_final: 0.9147 (tp30) REVERT: o 27 LYS cc_start: 0.9380 (tttt) cc_final: 0.9006 (ptmm) REVERT: eA 117 LYS cc_start: 0.9637 (mmmm) cc_final: 0.9273 (mmmm) REVERT: eA 119 LEU cc_start: 0.9494 (mt) cc_final: 0.9176 (mt) REVERT: p 24 GLU cc_start: 0.9546 (tp30) cc_final: 0.9296 (tm-30) REVERT: fA 113 LYS cc_start: 0.9620 (mttt) cc_final: 0.9350 (mtmm) REVERT: fA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9572 (mmmm) REVERT: fA 120 GLU cc_start: 0.9378 (pt0) cc_final: 0.9149 (pt0) REVERT: q 20 GLU cc_start: 0.9313 (tm-30) cc_final: 0.9039 (tm-30) REVERT: q 24 GLU cc_start: 0.9308 (tp30) cc_final: 0.9047 (tm-30) REVERT: gA 117 LYS cc_start: 0.9821 (mttm) cc_final: 0.9564 (mmmm) REVERT: gA 119 LEU cc_start: 0.9435 (mt) cc_final: 0.9120 (mt) REVERT: gA 120 GLU cc_start: 0.9279 (pt0) cc_final: 0.9063 (pt0) REVERT: r 6 LYS cc_start: 0.9483 (mtmt) cc_final: 0.8803 (mtmm) REVERT: r 10 GLU cc_start: 0.9512 (tp30) cc_final: 0.9016 (mm-30) REVERT: r 24 GLU cc_start: 0.9614 (tp30) cc_final: 0.9223 (tm-30) REVERT: hA 110 GLU cc_start: 0.9482 (mt-10) cc_final: 0.9226 (mt-10) REVERT: hA 117 LYS cc_start: 0.9702 (mmtp) cc_final: 0.9410 (mmmm) REVERT: hA 119 LEU cc_start: 0.9490 (mt) cc_final: 0.9269 (mt) REVERT: s 19 LEU cc_start: 0.9579 (mm) cc_final: 0.9355 (mm) REVERT: s 20 GLU cc_start: 0.9123 (tm-30) cc_final: 0.8825 (tm-30) REVERT: iA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9506 (mmmm) REVERT: iA 119 LEU cc_start: 0.9275 (mt) cc_final: 0.8966 (mt) REVERT: iA 120 GLU cc_start: 0.9291 (pt0) cc_final: 0.9049 (pt0) REVERT: iA 126 LEU cc_start: 0.9046 (mt) cc_final: 0.8827 (mt) REVERT: t 12 LEU cc_start: 0.9682 (mm) cc_final: 0.9424 (mm) REVERT: t 13 LYS cc_start: 0.9768 (mtpt) cc_final: 0.9410 (mtmm) REVERT: t 20 GLU cc_start: 0.9245 (tm-30) cc_final: 0.8933 (tm-30) REVERT: t 24 GLU cc_start: 0.9358 (tp30) cc_final: 0.8751 (tm-30) REVERT: jA 110 GLU cc_start: 0.9683 (tt0) cc_final: 0.9255 (mt-10) REVERT: jA 117 LYS cc_start: 0.9774 (mmtp) cc_final: 0.9535 (mmmm) REVERT: jA 119 LEU cc_start: 0.9392 (mt) cc_final: 0.9166 (mt) REVERT: u 10 GLU cc_start: 0.9515 (mm-30) cc_final: 0.9070 (mm-30) REVERT: u 13 LYS cc_start: 0.9643 (mtpp) cc_final: 0.9273 (mtmm) REVERT: u 19 LEU cc_start: 0.9618 (mm) cc_final: 0.9413 (mm) REVERT: u 29 GLN cc_start: 0.8464 (mt0) cc_final: 0.8238 (tp-100) REVERT: kA 117 LYS cc_start: 0.9645 (mmmm) cc_final: 0.9282 (mmmm) REVERT: v 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.8962 (mm-30) REVERT: v 24 GLU cc_start: 0.9455 (tp30) cc_final: 0.9106 (tm-30) REVERT: lA 106 LYS cc_start: 0.9635 (ptpt) cc_final: 0.9398 (ptpp) REVERT: lA 113 LYS cc_start: 0.9698 (mttt) cc_final: 0.9390 (mtpp) REVERT: lA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9475 (mmmm) REVERT: lA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9189 (mt) REVERT: w 13 LYS cc_start: 0.9743 (mtpp) cc_final: 0.9388 (mtmm) REVERT: w 24 GLU cc_start: 0.9502 (tp30) cc_final: 0.9273 (tm-30) REVERT: mA 106 LYS cc_start: 0.9519 (ptpp) cc_final: 0.9187 (ptpp) REVERT: mA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9417 (mmmm) REVERT: x 13 LYS cc_start: 0.9616 (mtpp) cc_final: 0.9054 (mtmm) REVERT: x 19 LEU cc_start: 0.9737 (mm) cc_final: 0.9460 (mm) REVERT: x 24 GLU cc_start: 0.9462 (tp30) cc_final: 0.9224 (tm-30) REVERT: nA 106 LYS cc_start: 0.9628 (ptpt) cc_final: 0.9390 (ptpp) REVERT: nA 110 GLU cc_start: 0.9607 (tt0) cc_final: 0.9217 (mt-10) REVERT: nA 113 LYS cc_start: 0.9659 (mttt) cc_final: 0.9377 (mtmm) REVERT: nA 117 LYS cc_start: 0.9759 (mmtp) cc_final: 0.9551 (mmmm) REVERT: nA 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9223 (mt) REVERT: y 10 GLU cc_start: 0.9534 (tp30) cc_final: 0.9063 (mm-30) REVERT: y 13 LYS cc_start: 0.9729 (mtpp) cc_final: 0.9244 (mtmm) REVERT: y 24 GLU cc_start: 0.9444 (tp30) cc_final: 0.9198 (tm-30) REVERT: oA 113 LYS cc_start: 0.9757 (mttt) cc_final: 0.9488 (mtpp) REVERT: oA 117 LYS cc_start: 0.9784 (mttm) cc_final: 0.9510 (mmmm) REVERT: z 13 LYS cc_start: 0.9684 (mtpt) cc_final: 0.9445 (mtmm) REVERT: z 24 GLU cc_start: 0.9551 (tp30) cc_final: 0.9152 (tm-30) REVERT: pA 110 GLU cc_start: 0.9658 (tt0) cc_final: 0.9345 (mt-10) REVERT: pA 117 LYS cc_start: 0.9732 (mttm) cc_final: 0.9375 (mmmm) REVERT: pA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9111 (mt) REVERT: pA 120 GLU cc_start: 0.9392 (pm20) cc_final: 0.9117 (pm20) outliers start: 0 outliers final: 0 residues processed: 1459 average time/residue: 0.1695 time to fit residues: 373.0640 Evaluate side-chains 1198 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1198 time to evaluate : 0.948 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 123 optimal weight: 5.9990 chunk 91 optimal weight: 7.9990 chunk 132 optimal weight: 6.9990 chunk 121 optimal weight: 0.8980 chunk 39 optimal weight: 6.9990 chunk 62 optimal weight: 7.9990 chunk 31 optimal weight: 1.9990 chunk 172 optimal weight: 0.8980 chunk 167 optimal weight: 4.9990 chunk 125 optimal weight: 0.9990 chunk 92 optimal weight: 5.9990 overall best weight: 1.9586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: IA 101 GLN Y 29 GLN ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** hA 101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3046 r_free = 0.3046 target = 0.046338 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2646 r_free = 0.2646 target = 0.030532 restraints weight = 99649.935| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.2700 r_free = 0.2700 target = 0.032181 restraints weight = 55674.129| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2736 r_free = 0.2736 target = 0.033327 restraints weight = 37749.590| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 39)----------------| | r_work = 0.2759 r_free = 0.2759 target = 0.034113 restraints weight = 28850.899| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 31)----------------| | r_work = 0.2775 r_free = 0.2775 target = 0.034669 restraints weight = 23950.131| |-----------------------------------------------------------------------------| r_work (final): 0.2783 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8665 moved from start: 0.5856 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 23504 Z= 0.168 Angle : 0.763 9.052 31512 Z= 0.431 Chirality : 0.041 0.166 3848 Planarity : 0.002 0.018 3952 Dihedral : 4.417 51.742 3120 Min Nonbonded Distance : 2.326 Molprobity Statistics. All-atom Clashscore : 13.14 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 values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.23 (0.14), residues: 2808 helix: 2.14 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.043 0.002 TYR S 15 HIS 0.011 0.001 HIS r 22 Details of bonding type rmsd covalent geometry : bond 0.00371 (23504) covalent geometry : angle 0.76330 (31512) hydrogen bonds : bond 0.03580 ( 2496) hydrogen bonds : angle 4.55156 ( 7488) ********************** 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 1448 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1448 time to evaluate : 0.896 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: A 24 GLU cc_start: 0.9675 (tp30) cc_final: 0.9323 (tm-30) REVERT: 0 106 LYS cc_start: 0.9498 (ptpp) cc_final: 0.9195 (ptpp) REVERT: 0 113 LYS cc_start: 0.9709 (mttt) cc_final: 0.9414 (mtpp) REVERT: 0 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9492 (mmmm) REVERT: 0 119 LEU cc_start: 0.9486 (mt) cc_final: 0.9101 (mt) REVERT: 0 120 GLU cc_start: 0.9426 (pt0) cc_final: 0.9181 (pt0) REVERT: 0 124 GLU cc_start: 0.9442 (tm-30) cc_final: 0.9188 (tm-30) REVERT: B 10 GLU cc_start: 0.9552 (tp30) cc_final: 0.8656 (mm-30) REVERT: B 13 LYS cc_start: 0.9669 (mtpp) cc_final: 0.9056 (mtmm) REVERT: B 20 GLU cc_start: 0.9445 (tm-30) cc_final: 0.9130 (tm-30) REVERT: B 24 GLU cc_start: 0.9458 (tp30) cc_final: 0.9048 (tm-30) REVERT: 1 117 LYS cc_start: 0.9727 (mttm) cc_final: 0.9451 (mmmm) REVERT: 1 119 LEU cc_start: 0.9370 (mt) cc_final: 0.9030 (mt) REVERT: C 13 LYS cc_start: 0.9708 (mtpt) cc_final: 0.9423 (mtmm) REVERT: C 24 GLU cc_start: 0.9562 (tp30) cc_final: 0.9317 (tm-30) REVERT: 2 106 LYS cc_start: 0.9529 (ptpp) cc_final: 0.9155 (ptpp) REVERT: 2 110 GLU cc_start: 0.9604 (tt0) cc_final: 0.9244 (mt-10) REVERT: 2 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9383 (mtmm) REVERT: 2 119 LEU cc_start: 0.9365 (mt) cc_final: 0.9062 (mt) REVERT: D 8 ASP cc_start: 0.9718 (m-30) cc_final: 0.9464 (m-30) REVERT: D 13 LYS cc_start: 0.9662 (mtpt) cc_final: 0.9243 (mtmm) REVERT: D 24 GLU cc_start: 0.9456 (tp30) cc_final: 0.9062 (tm-30) REVERT: 3 113 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9412 (mtpp) REVERT: 3 117 LYS cc_start: 0.9673 (mmtp) cc_final: 0.9386 (mmmm) REVERT: 3 119 LEU cc_start: 0.9524 (mt) cc_final: 0.9196 (mt) REVERT: 3 120 GLU cc_start: 0.9489 (pm20) cc_final: 0.9277 (pm20) REVERT: E 13 LYS cc_start: 0.9716 (mtpp) cc_final: 0.9396 (mtmm) REVERT: E 24 GLU cc_start: 0.9536 (tp30) cc_final: 0.9233 (tm-30) REVERT: 4 110 GLU cc_start: 0.9688 (tt0) cc_final: 0.9259 (mt-10) REVERT: 4 113 LYS cc_start: 0.9715 (mttt) cc_final: 0.9382 (mtmm) REVERT: 4 117 LYS cc_start: 0.9735 (mmtp) cc_final: 0.9371 (mmmm) REVERT: 4 119 LEU cc_start: 0.9520 (mt) cc_final: 0.9207 (mt) REVERT: F 13 LYS cc_start: 0.9574 (mtpp) cc_final: 0.9291 (mtmm) REVERT: F 19 LEU cc_start: 0.9377 (mm) cc_final: 0.9094 (mm) REVERT: F 27 LYS cc_start: 0.9352 (tttt) cc_final: 0.9149 (ttpp) REVERT: 5 110 GLU cc_start: 0.9597 (mt-10) cc_final: 0.9155 (mt-10) REVERT: 5 117 LYS cc_start: 0.9815 (mttm) cc_final: 0.9469 (mmmm) REVERT: 5 119 LEU cc_start: 0.9395 (mt) cc_final: 0.9096 (mt) REVERT: G 20 GLU cc_start: 0.9344 (tm-30) cc_final: 0.9105 (tm-30) REVERT: G 24 GLU cc_start: 0.9379 (tp30) cc_final: 0.8944 (tm-30) REVERT: 6 111 ILE cc_start: 0.9712 (pt) cc_final: 0.9491 (pt) REVERT: 6 117 LYS cc_start: 0.9782 (mmtp) cc_final: 0.9444 (mmmm) REVERT: 6 119 LEU cc_start: 0.9338 (mt) cc_final: 0.9109 (mt) REVERT: H 13 LYS cc_start: 0.9689 (mtpt) cc_final: 0.9405 (mtmm) REVERT: H 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.9190 (tm-30) REVERT: 7 117 LYS cc_start: 0.9767 (mmtp) cc_final: 0.9403 (mmmm) REVERT: I 10 GLU cc_start: 0.9454 (tp30) cc_final: 0.8941 (mm-30) REVERT: I 19 LEU cc_start: 0.9597 (mm) cc_final: 0.9326 (mm) REVERT: I 20 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9016 (tm-30) REVERT: I 24 GLU cc_start: 0.9397 (tp30) cc_final: 0.8981 (tm-30) REVERT: 8 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9314 (mmmm) REVERT: 8 119 LEU cc_start: 0.9436 (mt) cc_final: 0.9072 (mt) REVERT: 8 120 GLU cc_start: 0.9468 (pm20) cc_final: 0.9196 (pm20) REVERT: J 10 GLU cc_start: 0.9545 (tp30) cc_final: 0.9248 (mm-30) REVERT: J 13 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9345 (mtmm) REVERT: J 20 GLU cc_start: 0.9350 (tm-30) cc_final: 0.9045 (tm-30) REVERT: J 24 GLU cc_start: 0.9451 (tp30) cc_final: 0.9051 (tm-30) REVERT: 9 117 LYS cc_start: 0.9727 (mttm) cc_final: 0.9405 (mmmm) REVERT: 9 119 LEU cc_start: 0.9460 (mt) cc_final: 0.9138 (mt) REVERT: 9 126 LEU cc_start: 0.8700 (mt) cc_final: 0.8469 (mt) REVERT: K 13 LYS cc_start: 0.9674 (mtpt) cc_final: 0.9378 (mtmm) REVERT: K 19 LEU cc_start: 0.9568 (mm) cc_final: 0.9309 (mm) REVERT: K 24 GLU cc_start: 0.9365 (tp30) cc_final: 0.9135 (tp30) REVERT: AA 106 LYS cc_start: 0.9580 (ptpt) cc_final: 0.9325 (ptpp) REVERT: AA 110 GLU cc_start: 0.9613 (tt0) cc_final: 0.9214 (mt-10) REVERT: AA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9543 (mmmm) REVERT: AA 119 LEU cc_start: 0.9541 (mt) cc_final: 0.9337 (mt) REVERT: L 8 ASP cc_start: 0.9725 (m-30) cc_final: 0.9517 (m-30) REVERT: L 10 GLU cc_start: 0.9577 (tp30) cc_final: 0.8996 (mm-30) REVERT: L 24 GLU cc_start: 0.9506 (tp30) cc_final: 0.9028 (tm-30) REVERT: L 27 LYS cc_start: 0.9508 (tttt) cc_final: 0.9207 (ptmm) REVERT: BA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9515 (mmmm) REVERT: BA 119 LEU cc_start: 0.9352 (mt) cc_final: 0.9070 (mt) REVERT: BA 120 GLU cc_start: 0.9437 (pm20) cc_final: 0.9221 (pm20) REVERT: M 13 LYS cc_start: 0.9633 (mtpp) cc_final: 0.9330 (mtmm) REVERT: M 24 GLU cc_start: 0.9595 (tp30) cc_final: 0.9195 (tm-30) REVERT: CA 113 LYS cc_start: 0.9636 (mttt) cc_final: 0.9361 (mtmm) REVERT: CA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9566 (mmmm) REVERT: CA 119 LEU cc_start: 0.9444 (mt) cc_final: 0.9155 (mt) REVERT: N 13 LYS cc_start: 0.9671 (mtpp) cc_final: 0.9320 (mtmm) REVERT: N 24 GLU cc_start: 0.9481 (tp30) cc_final: 0.9184 (tm-30) REVERT: DA 106 LYS cc_start: 0.9499 (ptmm) cc_final: 0.9176 (ptpp) REVERT: DA 117 LYS cc_start: 0.9727 (mttm) cc_final: 0.9372 (mmmm) REVERT: DA 120 GLU cc_start: 0.9322 (pt0) cc_final: 0.8965 (pt0) REVERT: O 13 LYS cc_start: 0.9591 (mtpt) cc_final: 0.9259 (mtmm) REVERT: O 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.8996 (tm-30) REVERT: EA 113 LYS cc_start: 0.9673 (mttt) cc_final: 0.9402 (mtmm) REVERT: EA 117 LYS cc_start: 0.9669 (mmtp) cc_final: 0.9420 (mmmm) REVERT: EA 119 LEU cc_start: 0.9521 (mt) cc_final: 0.9209 (mt) REVERT: P 13 LYS cc_start: 0.9567 (mtpp) cc_final: 0.9179 (mtmm) REVERT: P 20 GLU cc_start: 0.9392 (tm-30) cc_final: 0.9173 (tm-30) REVERT: P 24 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9023 (tm-30) REVERT: FA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9565 (mmmm) REVERT: FA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9137 (mt) REVERT: FA 120 GLU cc_start: 0.9465 (pm20) cc_final: 0.9257 (pm20) REVERT: Q 10 GLU cc_start: 0.9373 (tp30) cc_final: 0.8962 (mm-30) REVERT: Q 20 GLU cc_start: 0.9354 (tm-30) cc_final: 0.9067 (tm-30) REVERT: Q 24 GLU cc_start: 0.9389 (tp30) cc_final: 0.8801 (tm-30) REVERT: GA 113 LYS cc_start: 0.9691 (mtpt) cc_final: 0.9456 (mtpp) REVERT: GA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9426 (mmmm) REVERT: GA 120 GLU cc_start: 0.9445 (pt0) cc_final: 0.9096 (pt0) REVERT: HA 106 LYS cc_start: 0.9535 (ptpp) cc_final: 0.9223 (ptpp) REVERT: HA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9594 (mmmm) REVERT: HA 119 LEU cc_start: 0.9422 (mt) cc_final: 0.9102 (mt) REVERT: S 5 LEU cc_start: 0.9473 (mt) cc_final: 0.9240 (mp) REVERT: S 13 LYS cc_start: 0.9705 (mtpt) cc_final: 0.9391 (mtmm) REVERT: S 24 GLU cc_start: 0.9292 (tm-30) cc_final: 0.9032 (tm-30) REVERT: IA 119 LEU cc_start: 0.9345 (mt) cc_final: 0.9023 (mt) REVERT: T 10 GLU cc_start: 0.9523 (tp30) cc_final: 0.8973 (mm-30) REVERT: T 26 LEU cc_start: 0.9464 (mm) cc_final: 0.9159 (mm) REVERT: JA 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9507 (mtpp) REVERT: JA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9258 (mt) REVERT: JA 126 LEU cc_start: 0.8678 (mt) cc_final: 0.8469 (mt) REVERT: U 8 ASP cc_start: 0.9763 (m-30) cc_final: 0.9539 (m-30) REVERT: U 13 LYS cc_start: 0.9630 (mtpp) cc_final: 0.9313 (mtmm) REVERT: U 19 LEU cc_start: 0.9654 (mm) cc_final: 0.9266 (mm) REVERT: KA 110 GLU cc_start: 0.9711 (mt-10) cc_final: 0.9491 (mt-10) REVERT: KA 113 LYS cc_start: 0.9726 (mttt) cc_final: 0.9377 (mtmm) REVERT: KA 117 LYS cc_start: 0.9686 (mmtp) cc_final: 0.9425 (mmmm) REVERT: KA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9281 (mt) REVERT: V 10 GLU cc_start: 0.9513 (tp30) cc_final: 0.8644 (mm-30) REVERT: V 13 LYS cc_start: 0.9659 (mtpp) cc_final: 0.9278 (mtmm) REVERT: V 15 TYR cc_start: 0.9521 (t80) cc_final: 0.9196 (t80) REVERT: V 24 GLU cc_start: 0.9429 (tp30) cc_final: 0.9018 (tm-30) REVERT: V 27 LYS cc_start: 0.9528 (tttt) cc_final: 0.9262 (ptmm) REVERT: LA 110 GLU cc_start: 0.9655 (tt0) cc_final: 0.9431 (mp0) REVERT: LA 117 LYS cc_start: 0.9670 (mmtm) cc_final: 0.9346 (mmmm) REVERT: LA 119 LEU cc_start: 0.9483 (mt) cc_final: 0.9261 (mt) REVERT: LA 120 GLU cc_start: 0.9447 (pt0) cc_final: 0.9173 (pp20) REVERT: LA 124 GLU cc_start: 0.9538 (mp0) cc_final: 0.9243 (pm20) REVERT: W 10 GLU cc_start: 0.9552 (tp30) cc_final: 0.8934 (mm-30) REVERT: W 15 TYR cc_start: 0.9545 (t80) cc_final: 0.9154 (t80) REVERT: W 24 GLU cc_start: 0.9259 (tp30) cc_final: 0.9000 (tm-30) REVERT: MA 113 LYS cc_start: 0.9565 (mttt) cc_final: 0.9266 (mtmm) REVERT: MA 117 LYS cc_start: 0.9724 (mttm) cc_final: 0.9403 (mmmm) REVERT: MA 119 LEU cc_start: 0.9463 (mt) cc_final: 0.9149 (mt) REVERT: MA 120 GLU cc_start: 0.9373 (pt0) cc_final: 0.8996 (pt0) REVERT: MA 124 GLU cc_start: 0.9032 (pp20) cc_final: 0.8386 (pp20) REVERT: MA 125 ILE cc_start: 0.9614 (mm) cc_final: 0.9328 (mm) REVERT: X 13 LYS cc_start: 0.9617 (mtpp) cc_final: 0.9299 (mtmm) REVERT: X 19 LEU cc_start: 0.9541 (mm) cc_final: 0.9263 (mm) REVERT: X 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.9334 (tm-30) REVERT: NA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9493 (mmmm) REVERT: NA 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9228 (mt) REVERT: NA 120 GLU cc_start: 0.9367 (pt0) cc_final: 0.9121 (pt0) REVERT: Y 10 GLU cc_start: 0.9479 (mm-30) cc_final: 0.8703 (mm-30) REVERT: Y 13 LYS cc_start: 0.9665 (mtpp) cc_final: 0.9375 (mtmm) REVERT: Y 20 GLU cc_start: 0.9363 (tm-30) cc_final: 0.9109 (tm-30) REVERT: OA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9116 (mt) REVERT: OA 124 GLU cc_start: 0.9632 (mm-30) cc_final: 0.9370 (mm-30) REVERT: Z 13 LYS cc_start: 0.9649 (mtpt) cc_final: 0.9313 (mtmm) REVERT: Z 24 GLU cc_start: 0.9583 (tp30) cc_final: 0.8960 (tm-30) REVERT: PA 106 LYS cc_start: 0.9564 (ptpt) cc_final: 0.9279 (ptpp) REVERT: PA 110 GLU cc_start: 0.9589 (tt0) cc_final: 0.9266 (mt-10) REVERT: PA 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9351 (mtmm) REVERT: PA 117 LYS cc_start: 0.9678 (mmtp) cc_final: 0.9434 (mmmm) REVERT: PA 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9233 (mt) REVERT: a 24 GLU cc_start: 0.9334 (tp30) cc_final: 0.8995 (tm-30) REVERT: QA 106 LYS cc_start: 0.9597 (ptpp) cc_final: 0.9234 (ptpp) REVERT: QA 110 GLU cc_start: 0.9720 (mt-10) cc_final: 0.9374 (mt-10) REVERT: QA 117 LYS cc_start: 0.9745 (mttm) cc_final: 0.9450 (mmmm) REVERT: QA 119 LEU cc_start: 0.9396 (mt) cc_final: 0.9081 (mt) REVERT: QA 120 GLU cc_start: 0.9381 (pm20) cc_final: 0.9089 (pm20) REVERT: b 20 GLU cc_start: 0.9386 (tm-30) cc_final: 0.9066 (tm-30) REVERT: b 24 GLU cc_start: 0.9435 (tp30) cc_final: 0.9172 (tm-30) REVERT: RA 106 LYS cc_start: 0.9539 (ptpp) cc_final: 0.9197 (ptpp) REVERT: RA 117 LYS cc_start: 0.9745 (mmmm) cc_final: 0.9447 (mmmm) REVERT: RA 119 LEU cc_start: 0.9384 (mt) cc_final: 0.9042 (mt) REVERT: c 13 LYS cc_start: 0.9661 (mtpp) cc_final: 0.9372 (mtmm) REVERT: c 19 LEU cc_start: 0.9586 (mm) cc_final: 0.9301 (mm) REVERT: c 20 GLU cc_start: 0.9446 (tm-30) cc_final: 0.9160 (tm-30) REVERT: c 24 GLU cc_start: 0.9340 (tm-30) cc_final: 0.8983 (tm-30) REVERT: SA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9593 (mmmm) REVERT: SA 119 LEU cc_start: 0.9263 (mt) cc_final: 0.8997 (mt) REVERT: SA 120 GLU cc_start: 0.9385 (pm20) cc_final: 0.9104 (pm20) REVERT: d 8 ASP cc_start: 0.9726 (m-30) cc_final: 0.9476 (m-30) REVERT: d 10 GLU cc_start: 0.9480 (mm-30) cc_final: 0.8836 (mm-30) REVERT: d 24 GLU cc_start: 0.9464 (tp30) cc_final: 0.9017 (tm-30) REVERT: TA 113 LYS cc_start: 0.9731 (mttt) cc_final: 0.9469 (mtpp) REVERT: TA 117 LYS cc_start: 0.9705 (mttm) cc_final: 0.9368 (mmmm) REVERT: TA 119 LEU cc_start: 0.9473 (mt) cc_final: 0.9026 (mt) REVERT: TA 120 GLU cc_start: 0.9379 (pm20) cc_final: 0.9146 (pm20) REVERT: e 8 ASP cc_start: 0.9690 (m-30) cc_final: 0.9459 (m-30) REVERT: e 19 LEU cc_start: 0.9505 (mm) cc_final: 0.9283 (mm) REVERT: e 24 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8823 (tm-30) REVERT: UA 113 LYS cc_start: 0.9717 (mtpp) cc_final: 0.9312 (mtmm) REVERT: UA 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9470 (mmmm) REVERT: UA 119 LEU cc_start: 0.9391 (mt) cc_final: 0.9004 (mt) REVERT: f 10 GLU cc_start: 0.9543 (tp30) cc_final: 0.8984 (mm-30) REVERT: VA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9332 (mtmm) REVERT: VA 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9389 (mmmm) REVERT: VA 119 LEU cc_start: 0.9598 (mt) cc_final: 0.9365 (mt) REVERT: g 6 LYS cc_start: 0.9518 (mttt) cc_final: 0.8845 (mtmm) REVERT: g 10 GLU cc_start: 0.9484 (tp30) cc_final: 0.8941 (mm-30) REVERT: g 15 TYR cc_start: 0.9544 (t80) cc_final: 0.9338 (t80) REVERT: g 24 GLU cc_start: 0.9350 (tp30) cc_final: 0.9102 (tm-30) REVERT: WA 106 LYS cc_start: 0.9470 (ptpp) cc_final: 0.9210 (ptpp) REVERT: WA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9325 (mmmm) REVERT: WA 119 LEU cc_start: 0.9441 (mt) cc_final: 0.9166 (mt) REVERT: WA 120 GLU cc_start: 0.9374 (pt0) cc_final: 0.8857 (pt0) REVERT: WA 124 GLU cc_start: 0.9623 (mm-30) cc_final: 0.9381 (mm-30) REVERT: h 6 LYS cc_start: 0.9298 (mtmt) cc_final: 0.9003 (mtmm) REVERT: h 19 LEU cc_start: 0.9609 (mm) cc_final: 0.9409 (mm) REVERT: h 24 GLU cc_start: 0.9578 (tp30) cc_final: 0.9195 (tm-30) REVERT: XA 119 LEU cc_start: 0.9313 (mt) cc_final: 0.9021 (mt) REVERT: i 24 GLU cc_start: 0.9450 (tp30) cc_final: 0.8976 (tm-30) REVERT: YA 119 LEU cc_start: 0.9585 (mt) cc_final: 0.9317 (mt) REVERT: j 10 GLU cc_start: 0.9483 (tp30) cc_final: 0.8911 (mm-30) REVERT: j 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.9176 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9447 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9400 (mt) REVERT: ZA 120 GLU cc_start: 0.9456 (pt0) cc_final: 0.9178 (pt0) REVERT: ZA 126 LEU cc_start: 0.8969 (mt) cc_final: 0.8764 (mt) REVERT: k 10 GLU cc_start: 0.9498 (mm-30) cc_final: 0.9262 (mm-30) REVERT: k 20 GLU cc_start: 0.9382 (tm-30) cc_final: 0.9040 (tm-30) REVERT: k 24 GLU cc_start: 0.9620 (tp30) cc_final: 0.9323 (tm-30) REVERT: aA 110 GLU cc_start: 0.9617 (tt0) cc_final: 0.9038 (tp30) REVERT: aA 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9446 (mtpp) REVERT: aA 117 LYS cc_start: 0.9773 (mttm) cc_final: 0.9452 (mmmm) REVERT: l 13 LYS cc_start: 0.9642 (mtpp) cc_final: 0.9042 (mtmm) REVERT: l 20 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8528 (tm-30) REVERT: l 24 GLU cc_start: 0.9552 (mm-30) cc_final: 0.9015 (mm-30) REVERT: bA 117 LYS cc_start: 0.9805 (mmtp) cc_final: 0.9403 (mmmm) REVERT: bA 119 LEU cc_start: 0.9414 (mt) cc_final: 0.9169 (mt) REVERT: m 13 LYS cc_start: 0.9672 (mtpp) cc_final: 0.9359 (mtmm) REVERT: m 20 GLU cc_start: 0.8892 (pp20) cc_final: 0.8585 (pp20) REVERT: cA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9500 (mmmm) REVERT: cA 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9219 (mt) REVERT: cA 120 GLU cc_start: 0.9458 (pt0) cc_final: 0.9241 (pt0) REVERT: n 13 LYS cc_start: 0.9633 (mtpp) cc_final: 0.9277 (mtmm) REVERT: dA 106 LYS cc_start: 0.9460 (ptpp) cc_final: 0.9107 (ptpp) REVERT: dA 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9215 (mt) REVERT: o 15 TYR cc_start: 0.9636 (t80) cc_final: 0.9399 (t80) REVERT: o 24 GLU cc_start: 0.9426 (tp30) cc_final: 0.9024 (tm-30) REVERT: o 27 LYS cc_start: 0.9429 (tttt) cc_final: 0.9090 (ptmm) REVERT: eA 117 LYS cc_start: 0.9635 (mmmm) cc_final: 0.9292 (mmmm) REVERT: eA 119 LEU cc_start: 0.9475 (mt) cc_final: 0.9168 (mt) REVERT: p 24 GLU cc_start: 0.9562 (tp30) cc_final: 0.9305 (tm-30) REVERT: fA 106 LYS cc_start: 0.9513 (ptpp) cc_final: 0.9112 (ptpp) REVERT: fA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9281 (mp0) REVERT: fA 113 LYS cc_start: 0.9621 (mttt) cc_final: 0.9391 (mtmm) REVERT: fA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9410 (mmmm) REVERT: fA 120 GLU cc_start: 0.9421 (pt0) cc_final: 0.9060 (pp20) REVERT: fA 124 GLU cc_start: 0.9443 (mp0) cc_final: 0.9182 (pm20) REVERT: q 10 GLU cc_start: 0.9575 (mm-30) cc_final: 0.8842 (mm-30) REVERT: q 20 GLU cc_start: 0.9310 (tm-30) cc_final: 0.9058 (tm-30) REVERT: q 24 GLU cc_start: 0.9320 (tp30) cc_final: 0.9086 (tm-30) REVERT: gA 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9562 (mmmm) REVERT: gA 119 LEU cc_start: 0.9433 (mt) cc_final: 0.9102 (mt) REVERT: gA 120 GLU cc_start: 0.9305 (pt0) cc_final: 0.9059 (pt0) REVERT: r 10 GLU cc_start: 0.9533 (tp30) cc_final: 0.9289 (mm-30) REVERT: r 24 GLU cc_start: 0.9640 (tp30) cc_final: 0.9232 (tm-30) REVERT: hA 110 GLU cc_start: 0.9473 (mt-10) cc_final: 0.9232 (mt-10) REVERT: hA 117 LYS cc_start: 0.9667 (mmtp) cc_final: 0.9400 (mmmm) REVERT: hA 119 LEU cc_start: 0.9520 (mt) cc_final: 0.9232 (mt) REVERT: s 20 GLU cc_start: 0.9148 (tm-30) cc_final: 0.8770 (tm-30) REVERT: s 24 GLU cc_start: 0.9622 (mm-30) cc_final: 0.9311 (mm-30) REVERT: iA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9506 (mmmm) REVERT: iA 119 LEU cc_start: 0.9307 (mt) cc_final: 0.8978 (mt) REVERT: iA 120 GLU cc_start: 0.9282 (pt0) cc_final: 0.8947 (pt0) REVERT: t 13 LYS cc_start: 0.9775 (mtpt) cc_final: 0.9431 (mtmm) REVERT: t 20 GLU cc_start: 0.9277 (tm-30) cc_final: 0.8962 (tm-30) REVERT: t 24 GLU cc_start: 0.9360 (tp30) cc_final: 0.8743 (tm-30) REVERT: jA 117 LYS cc_start: 0.9765 (mmtp) cc_final: 0.9528 (mmmm) REVERT: jA 119 LEU cc_start: 0.9428 (mt) cc_final: 0.9098 (mt) REVERT: u 10 GLU cc_start: 0.9525 (mm-30) cc_final: 0.9100 (mm-30) REVERT: u 13 LYS cc_start: 0.9640 (mtpp) cc_final: 0.9268 (mtmm) REVERT: u 19 LEU cc_start: 0.9626 (mm) cc_final: 0.9415 (mm) REVERT: u 29 GLN cc_start: 0.8483 (mt0) cc_final: 0.8212 (tp-100) REVERT: kA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9252 (mt) REVERT: v 6 LYS cc_start: 0.9629 (mttt) cc_final: 0.9199 (mtmm) REVERT: v 10 GLU cc_start: 0.9559 (tp30) cc_final: 0.8969 (mm-30) REVERT: v 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.9097 (tm-30) REVERT: lA 106 LYS cc_start: 0.9644 (ptpt) cc_final: 0.9423 (ptpp) REVERT: lA 113 LYS cc_start: 0.9692 (mttt) cc_final: 0.9397 (mtpp) REVERT: lA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9495 (mmmm) REVERT: lA 119 LEU cc_start: 0.9539 (mt) cc_final: 0.9188 (mt) REVERT: w 13 LYS cc_start: 0.9744 (mtpp) cc_final: 0.9393 (mtmm) REVERT: w 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9311 (tm-30) REVERT: mA 106 LYS cc_start: 0.9538 (ptpp) cc_final: 0.9241 (ptpp) REVERT: mA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9426 (mmmm) REVERT: x 13 LYS cc_start: 0.9601 (mtpp) cc_final: 0.9030 (mtmm) REVERT: x 19 LEU cc_start: 0.9721 (mm) cc_final: 0.9465 (mm) REVERT: x 24 GLU cc_start: 0.9501 (tp30) cc_final: 0.9277 (tm-30) REVERT: nA 106 LYS cc_start: 0.9628 (ptpt) cc_final: 0.9407 (ptpp) REVERT: nA 110 GLU cc_start: 0.9629 (tt0) cc_final: 0.9285 (mt-10) REVERT: nA 113 LYS cc_start: 0.9636 (mttt) cc_final: 0.9400 (mtmm) REVERT: y 10 GLU cc_start: 0.9567 (tp30) cc_final: 0.9095 (mm-30) REVERT: y 13 LYS cc_start: 0.9712 (mtpp) cc_final: 0.9230 (mtmm) REVERT: y 24 GLU cc_start: 0.9482 (tp30) cc_final: 0.9233 (tm-30) REVERT: oA 113 LYS cc_start: 0.9753 (mttt) cc_final: 0.9527 (mtpp) REVERT: oA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9520 (mmmm) REVERT: z 13 LYS cc_start: 0.9696 (mtpt) cc_final: 0.9459 (mtmm) REVERT: z 24 GLU cc_start: 0.9559 (tp30) cc_final: 0.9173 (tm-30) REVERT: pA 110 GLU cc_start: 0.9681 (tt0) cc_final: 0.9354 (mt-10) REVERT: pA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9400 (mmmm) REVERT: pA 119 LEU cc_start: 0.9453 (mt) cc_final: 0.9114 (mt) REVERT: pA 120 GLU cc_start: 0.9401 (pm20) cc_final: 0.9113 (pm20) outliers start: 0 outliers final: 0 residues processed: 1448 average time/residue: 0.1687 time to fit residues: 368.8687 Evaluate side-chains 1178 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1178 time to evaluate : 0.879 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 77 optimal weight: 4.9990 chunk 90 optimal weight: 0.9990 chunk 188 optimal weight: 3.9990 chunk 108 optimal weight: 2.9990 chunk 83 optimal weight: 3.9990 chunk 60 optimal weight: 0.9980 chunk 31 optimal weight: 5.9990 chunk 130 optimal weight: 1.9990 chunk 181 optimal weight: 1.9990 chunk 111 optimal weight: 9.9990 chunk 69 optimal weight: 0.9980 overall best weight: 1.3986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: M 22 HIS FA 122 HIS e 29 GLN ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3044 r_free = 0.3044 target = 0.047078 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2666 r_free = 0.2666 target = 0.031943 restraints weight = 99277.910| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.2721 r_free = 0.2721 target = 0.033649 restraints weight = 54997.513| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 25)----------------| | r_work = 0.2757 r_free = 0.2757 target = 0.034840 restraints weight = 36902.252| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 35)----------------| | r_work = 0.2781 r_free = 0.2781 target = 0.035668 restraints weight = 27868.169| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 25)----------------| | r_work = 0.2797 r_free = 0.2797 target = 0.036252 restraints weight = 22869.809| |-----------------------------------------------------------------------------| r_work (final): 0.2767 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8640 moved from start: 0.6015 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= 0.168 Angle : 0.788 12.078 31512 Z= 0.447 Chirality : 0.042 0.171 3848 Planarity : 0.002 0.017 3952 Dihedral : 4.484 51.187 3120 Min Nonbonded Distance : 2.326 Molprobity Statistics. All-atom Clashscore : 13.36 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 0.09 % Favored : 99.91 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they are not related in a simple way. whole: 3.07 (0.14), residues: 2808 helix: 2.04 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.037 0.002 TYR i 15 HIS 0.010 0.001 HIS r 22 Details of bonding type rmsd covalent geometry : bond 0.00367 (23504) covalent geometry : angle 0.78811 (31512) hydrogen bonds : bond 0.03649 ( 2496) hydrogen bonds : angle 4.56905 ( 7488) =============================================================================== Job complete usr+sys time: 5891.92 seconds wall clock time: 101 minutes 51.31 seconds (6111.31 seconds total)