Starting phenix.real_space_refine on Sun Aug 24 20:36:10 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6wl9_21818/08_2025/6wl9_21818.cif Found real_map, /net/cci-nas-00/data/ceres_data/6wl9_21818/08_2025/6wl9_21818.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { model { file = "/net/cci-nas-00/data/ceres_data/6wl9_21818/08_2025/6wl9_21818.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6wl9_21818/08_2025/6wl9_21818.cif" real_map_files = "/net/cci-nas-00/data/ceres_data/6wl9_21818/08_2025/6wl9_21818.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6wl9_21818/08_2025/6wl9_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-2.0-5787/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: 4.73, per 1000 atoms: 0.20 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: 2.01 Conformation dependent library (CDL) restraints added in 639.6 milliseconds Enol-peptide restraints added in 476.8 nanoseconds 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: 0.45 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: 3.50 Time building geometry restraints manager: 2.50 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: 2.380 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.020 Extract box with map and model: 0.240 Check model and map are aligned: 0.040 Set scattering table: 0.040 Process input model: 17.870 Find NCS groups from input model: 0.320 Set up NCS constraints: 0.110 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: 0.000 Load rotamer database and sin/cos tables:1.000 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 22.030 ------------------------------------------------------------------------------- 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 aren 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 : 0.816 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 LYS cc_start: 0.9640 (mtpt) cc_final: 0.9330 (mtmm) REVERT: A 24 GLU cc_start: 0.9549 (tp30) cc_final: 0.9183 (tm-30) REVERT: 0 113 LYS cc_start: 0.9689 (mttt) cc_final: 0.9437 (mtpp) REVERT: 0 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9532 (mmmm) REVERT: 0 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9145 (mt) REVERT: 0 125 ILE cc_start: 0.9333 (mm) cc_final: 0.9086 (pt) REVERT: B 13 LYS cc_start: 0.9690 (mtpt) cc_final: 0.9442 (mtmm) REVERT: B 15 TYR cc_start: 0.9603 (t80) cc_final: 0.9356 (t80) REVERT: B 20 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9161 (tm-30) REVERT: B 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.8842 (tm-30) REVERT: 1 117 LYS cc_start: 0.9640 (mttm) cc_final: 0.9338 (mmmm) REVERT: 1 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9378 (mt) REVERT: C 13 LYS cc_start: 0.9702 (mtpt) cc_final: 0.9392 (mtmm) REVERT: C 27 LYS cc_start: 0.9738 (tttt) cc_final: 0.9413 (ttpp) REVERT: 2 110 GLU cc_start: 0.9542 (tt0) cc_final: 0.9311 (mt-10) REVERT: 2 113 LYS cc_start: 0.9735 (mttt) cc_final: 0.9480 (mtmm) REVERT: 2 117 LYS cc_start: 0.9645 (mttm) cc_final: 0.9399 (mmmm) REVERT: 2 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9419 (mt) REVERT: D 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9382 (mtmm) REVERT: D 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9132 (tm-30) REVERT: D 27 LYS cc_start: 0.9642 (tttt) cc_final: 0.9440 (ptmm) REVERT: 3 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.9348 (mt-10) REVERT: 3 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9461 (mtpp) REVERT: 3 119 LEU cc_start: 0.9674 (mt) cc_final: 0.9459 (mt) REVERT: E 6 LYS cc_start: 0.9689 (mttt) cc_final: 0.9269 (mtmm) REVERT: E 10 GLU cc_start: 0.9590 (tp30) cc_final: 0.9205 (mm-30) REVERT: E 15 TYR cc_start: 0.9682 (t80) cc_final: 0.9454 (t80) REVERT: E 24 GLU cc_start: 0.9569 (tp30) cc_final: 0.9310 (tm-30) REVERT: E 27 LYS cc_start: 0.9558 (tttt) cc_final: 0.9250 (ptmm) REVERT: 4 106 LYS cc_start: 0.9542 (ptpt) cc_final: 0.9245 (ptpp) REVERT: 4 110 GLU cc_start: 0.9580 (tt0) cc_final: 0.9374 (mt-10) REVERT: 4 119 LEU cc_start: 0.9660 (mt) cc_final: 0.9384 (mt) REVERT: F 13 LYS cc_start: 0.9509 (mtpt) cc_final: 0.9254 (mtmm) REVERT: F 27 LYS cc_start: 0.9375 (tttt) cc_final: 0.9086 (ptmm) REVERT: 5 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9462 (mtmm) REVERT: 5 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9374 (mmmm) REVERT: 5 125 ILE cc_start: 0.9240 (mm) cc_final: 0.8989 (pt) REVERT: G 20 GLU cc_start: 0.9421 (tm-30) cc_final: 0.9182 (tm-30) REVERT: G 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.9153 (tm-30) REVERT: 6 113 LYS cc_start: 0.9668 (mttt) cc_final: 0.9457 (mtpp) REVERT: 6 119 LEU cc_start: 0.9604 (mt) cc_final: 0.9332 (mt) REVERT: 6 125 ILE cc_start: 0.9327 (mm) cc_final: 0.9110 (pt) REVERT: H 13 LYS cc_start: 0.9563 (mtpt) cc_final: 0.9214 (mtmm) REVERT: H 20 GLU cc_start: 0.9457 (tm-30) cc_final: 0.9196 (tm-30) REVERT: H 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9239 (tm-30) REVERT: 7 106 LYS cc_start: 0.9583 (ptpt) cc_final: 0.9236 (ptpp) REVERT: 7 110 GLU cc_start: 0.9614 (tt0) cc_final: 0.9327 (mt-10) REVERT: 7 119 LEU cc_start: 0.9666 (mt) cc_final: 0.9409 (mt) REVERT: I 13 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9442 (mtmm) REVERT: I 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9061 (tm-30) REVERT: I 24 GLU cc_start: 0.9498 (tp30) cc_final: 0.8858 (tm-30) REVERT: 8 117 LYS cc_start: 0.9625 (mttm) cc_final: 0.9355 (mmmm) REVERT: J 10 GLU cc_start: 0.9606 (tp30) cc_final: 0.9355 (mm-30) REVERT: J 20 GLU cc_start: 0.9409 (tm-30) cc_final: 0.9036 (tm-30) REVERT: J 24 GLU cc_start: 0.9479 (tp30) cc_final: 0.8960 (tm-30) REVERT: 9 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9430 (mmmm) REVERT: 9 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9286 (mt) REVERT: 9 125 ILE cc_start: 0.9377 (mm) cc_final: 0.9166 (pt) REVERT: K 13 LYS cc_start: 0.9698 (mtpt) cc_final: 0.9359 (mtmm) REVERT: K 15 TYR cc_start: 0.9665 (t80) cc_final: 0.9450 (t80) REVERT: K 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9227 (mm) REVERT: AA 106 LYS cc_start: 0.9485 (ptpt) cc_final: 0.9196 (ptpp) REVERT: AA 110 GLU cc_start: 0.9570 (tt0) cc_final: 0.9328 (mt-10) REVERT: AA 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9504 (mmmm) REVERT: AA 119 LEU cc_start: 0.9639 (mt) cc_final: 0.9357 (mt) REVERT: AA 125 ILE cc_start: 0.9363 (mm) cc_final: 0.9108 (pt) REVERT: L 10 GLU cc_start: 0.9585 (tp30) cc_final: 0.9089 (mm-30) REVERT: L 20 GLU cc_start: 0.9481 (tm-30) cc_final: 0.9244 (tm-30) REVERT: L 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9228 (tm-30) REVERT: L 27 LYS cc_start: 0.9392 (tttt) cc_final: 0.9082 (ptmm) REVERT: BA 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9486 (mtpp) REVERT: BA 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9345 (mmmm) REVERT: BA 119 LEU cc_start: 0.9620 (mt) cc_final: 0.9360 (mt) REVERT: BA 125 ILE cc_start: 0.9351 (mm) cc_final: 0.9146 (pt) REVERT: M 6 LYS cc_start: 0.9540 (mttt) cc_final: 0.9174 (mtmm) REVERT: M 10 GLU cc_start: 0.9616 (tp30) cc_final: 0.8988 (mm-30) REVERT: M 13 LYS cc_start: 0.9620 (mtpt) cc_final: 0.9397 (mtpp) REVERT: M 24 GLU cc_start: 0.9555 (tp30) cc_final: 0.9152 (tm-30) REVERT: M 27 LYS cc_start: 0.9651 (tttt) cc_final: 0.9438 (ptmm) REVERT: CA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9362 (mtmm) REVERT: CA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9440 (mmmm) REVERT: CA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9264 (mt) REVERT: CA 125 ILE cc_start: 0.9403 (mm) cc_final: 0.9178 (pt) REVERT: N 13 LYS cc_start: 0.9714 (mtpt) cc_final: 0.9475 (mtmm) REVERT: N 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.9295 (tm-30) REVERT: DA 106 LYS cc_start: 0.9521 (ptpt) cc_final: 0.9128 (ptmm) REVERT: DA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9373 (mt-10) REVERT: DA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9371 (mtpp) REVERT: DA 117 LYS cc_start: 0.9705 (mttm) cc_final: 0.9445 (mmmm) REVERT: DA 119 LEU cc_start: 0.9618 (mt) cc_final: 0.9349 (mt) REVERT: DA 125 ILE cc_start: 0.9469 (mm) cc_final: 0.9254 (pt) REVERT: O 13 LYS cc_start: 0.9573 (mtpt) cc_final: 0.9312 (mtmm) REVERT: O 24 GLU cc_start: 0.9437 (tp30) cc_final: 0.8963 (tm-30) REVERT: O 27 LYS cc_start: 0.9595 (tttt) cc_final: 0.9392 (ptmm) REVERT: EA 106 LYS cc_start: 0.9649 (ptpt) cc_final: 0.9426 (ptpp) REVERT: P 13 LYS cc_start: 0.9676 (mtpt) cc_final: 0.9380 (mtmm) REVERT: P 19 LEU cc_start: 0.9670 (mm) cc_final: 0.9375 (mm) REVERT: P 24 GLU cc_start: 0.9528 (tp30) cc_final: 0.9232 (tm-30) REVERT: P 27 LYS cc_start: 0.9589 (tttt) cc_final: 0.9266 (ptmm) REVERT: FA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9321 (mtmm) REVERT: FA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9403 (mmmm) REVERT: FA 119 LEU cc_start: 0.9674 (mt) cc_final: 0.9470 (mt) REVERT: Q 20 GLU cc_start: 0.9439 (tm-30) cc_final: 0.9235 (tm-30) REVERT: Q 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.9218 (tm-30) REVERT: GA 113 LYS cc_start: 0.9628 (mttt) cc_final: 0.9376 (mtpp) REVERT: GA 117 LYS cc_start: 0.9711 (mttm) cc_final: 0.9438 (mmmm) REVERT: GA 119 LEU cc_start: 0.9603 (mt) cc_final: 0.9336 (mt) REVERT: R 20 GLU cc_start: 0.9420 (tm-30) cc_final: 0.9216 (tm-30) REVERT: HA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9482 (mtpp) REVERT: HA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9433 (mmmm) REVERT: S 13 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9284 (mtmm) REVERT: S 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9282 (tm-30) REVERT: IA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9394 (mmmm) REVERT: IA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9302 (mt) REVERT: T 20 GLU cc_start: 0.9475 (tm-30) cc_final: 0.9274 (tm-30) REVERT: JA 106 LYS cc_start: 0.9638 (ptpt) cc_final: 0.9296 (ptpp) REVERT: JA 110 GLU cc_start: 0.9583 (tt0) cc_final: 0.9377 (mt-10) REVERT: JA 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9438 (mtpp) REVERT: JA 119 LEU cc_start: 0.9664 (mt) cc_final: 0.9414 (mt) REVERT: U 6 LYS cc_start: 0.9640 (mttt) cc_final: 0.9118 (mtmm) REVERT: U 10 GLU cc_start: 0.9575 (tp30) cc_final: 0.9151 (mm-30) REVERT: U 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9173 (tm-30) REVERT: U 27 LYS cc_start: 0.9614 (tttt) cc_final: 0.9230 (ttpp) REVERT: KA 106 LYS cc_start: 0.9720 (ptpt) cc_final: 0.9435 (ptpp) REVERT: KA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9390 (mtmm) REVERT: V 6 LYS cc_start: 0.9686 (mttt) cc_final: 0.9067 (mtpp) REVERT: V 10 GLU cc_start: 0.9581 (tp30) cc_final: 0.8977 (mm-30) REVERT: V 24 GLU cc_start: 0.9481 (tp30) cc_final: 0.9063 (tm-30) REVERT: V 27 LYS cc_start: 0.9582 (tttt) cc_final: 0.9363 (ptmm) REVERT: LA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9219 (mt-10) REVERT: LA 113 LYS cc_start: 0.9549 (mttt) cc_final: 0.9323 (mtmm) REVERT: LA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9285 (mt) REVERT: W 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9418 (mtmm) REVERT: W 24 GLU cc_start: 0.9438 (tp30) cc_final: 0.9148 (tm-30) REVERT: W 27 LYS cc_start: 0.9595 (tttt) cc_final: 0.9388 (ptmm) REVERT: MA 113 LYS cc_start: 0.9609 (mttt) cc_final: 0.9296 (mtmm) REVERT: MA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9491 (mmmm) REVERT: MA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9259 (mt) REVERT: MA 125 ILE cc_start: 0.9465 (mm) cc_final: 0.9225 (pt) REVERT: X 19 LEU cc_start: 0.9626 (mm) cc_final: 0.9286 (mm) REVERT: X 24 GLU cc_start: 0.9618 (tp30) cc_final: 0.9345 (tm-30) REVERT: X 27 LYS cc_start: 0.9509 (tttt) cc_final: 0.9287 (ptmm) REVERT: NA 113 LYS cc_start: 0.9632 (mttt) cc_final: 0.9395 (mtpp) REVERT: NA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9365 (mmmm) REVERT: NA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9233 (mt) REVERT: Y 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9165 (tm-30) REVERT: Y 24 GLU cc_start: 0.9599 (tp30) cc_final: 0.9135 (tm-30) REVERT: OA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9445 (mmmm) REVERT: OA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9243 (mt) REVERT: OA 120 GLU cc_start: 0.9470 (pp20) cc_final: 0.9266 (pp20) REVERT: OA 125 ILE cc_start: 0.9519 (mm) cc_final: 0.9311 (pt) REVERT: Z 13 LYS cc_start: 0.9635 (mtpt) cc_final: 0.9294 (mtmm) REVERT: Z 20 GLU cc_start: 0.9412 (tm-30) cc_final: 0.9135 (tm-30) REVERT: Z 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.9286 (tm-30) REVERT: PA 110 GLU cc_start: 0.9598 (tt0) cc_final: 0.9289 (mt-10) REVERT: PA 113 LYS cc_start: 0.9711 (mttt) cc_final: 0.9381 (mtmm) REVERT: PA 125 ILE cc_start: 0.9363 (mm) cc_final: 0.9151 (pt) REVERT: a 13 LYS cc_start: 0.9595 (mtpt) cc_final: 0.9308 (mtmm) REVERT: a 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9082 (tm-30) REVERT: a 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.8844 (tm-30) REVERT: QA 106 LYS cc_start: 0.9665 (ptpt) cc_final: 0.9360 (ptpp) REVERT: QA 117 LYS cc_start: 0.9692 (mttm) cc_final: 0.9390 (mmmm) REVERT: QA 119 LEU cc_start: 0.9628 (mt) cc_final: 0.9375 (mt) REVERT: b 6 LYS cc_start: 0.9610 (mttt) cc_final: 0.9090 (mtmm) REVERT: b 10 GLU cc_start: 0.9597 (tp30) cc_final: 0.9186 (mm-30) REVERT: b 20 GLU cc_start: 0.9434 (tm-30) cc_final: 0.9169 (tm-30) REVERT: b 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9075 (tm-30) REVERT: b 27 LYS cc_start: 0.9549 (tttt) cc_final: 0.9204 (ptmm) REVERT: RA 106 LYS cc_start: 0.9590 (ptpt) cc_final: 0.9229 (ptpp) REVERT: RA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9251 (mt-10) REVERT: RA 117 LYS cc_start: 0.9709 (mttm) cc_final: 0.9487 (mmmm) REVERT: RA 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9292 (mt) REVERT: c 19 LEU cc_start: 0.9620 (mm) cc_final: 0.9375 (mm) REVERT: c 20 GLU cc_start: 0.9432 (tm-30) cc_final: 0.9090 (tm-30) REVERT: c 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.9112 (tp30) REVERT: c 27 LYS cc_start: 0.9561 (tttt) cc_final: 0.9259 (ptmm) REVERT: SA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9488 (mmmm) REVERT: SA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9165 (mt) REVERT: SA 124 GLU cc_start: 0.9708 (mm-30) cc_final: 0.9463 (tm-30) REVERT: d 24 GLU cc_start: 0.9600 (tp30) cc_final: 0.9234 (tm-30) REVERT: TA 113 LYS cc_start: 0.9692 (mttt) cc_final: 0.9421 (mtpp) REVERT: TA 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9339 (mmmm) REVERT: TA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9274 (mt) REVERT: TA 125 ILE cc_start: 0.9533 (mm) cc_final: 0.9281 (pt) REVERT: e 10 GLU cc_start: 0.9515 (tp30) cc_final: 0.9285 (mm-30) REVERT: e 19 LEU cc_start: 0.9672 (mm) cc_final: 0.9433 (mm) REVERT: UA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9192 (tp30) REVERT: UA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9417 (mmmm) REVERT: UA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9091 (mt) REVERT: UA 120 GLU cc_start: 0.9383 (pp20) cc_final: 0.9173 (pp20) REVERT: UA 124 GLU cc_start: 0.9622 (mm-30) cc_final: 0.9366 (tm-30) REVERT: f 6 LYS cc_start: 0.9509 (mttt) cc_final: 0.9137 (mtmm) REVERT: f 10 GLU cc_start: 0.9592 (tp30) cc_final: 0.9137 (mm-30) REVERT: f 15 TYR cc_start: 0.9530 (t80) cc_final: 0.9253 (t80) REVERT: f 19 LEU cc_start: 0.9540 (mm) cc_final: 0.9243 (mm) REVERT: f 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9004 (tm-30) REVERT: VA 106 LYS cc_start: 0.9595 (ptpt) cc_final: 0.9202 (ptpp) REVERT: VA 113 LYS cc_start: 0.9573 (mttt) cc_final: 0.9269 (mttm) REVERT: VA 119 LEU cc_start: 0.9692 (mt) cc_final: 0.9473 (mt) REVERT: g 6 LYS cc_start: 0.9549 (mttt) cc_final: 0.9034 (mtpp) REVERT: g 10 GLU cc_start: 0.9567 (tp30) cc_final: 0.8968 (mm-30) REVERT: g 24 GLU cc_start: 0.9486 (tp30) cc_final: 0.8959 (tm-30) REVERT: WA 106 LYS cc_start: 0.9678 (ptpt) cc_final: 0.9470 (ptpp) REVERT: WA 113 LYS cc_start: 0.9599 (mttt) cc_final: 0.9376 (mtpp) REVERT: WA 117 LYS cc_start: 0.9673 (mttm) cc_final: 0.9381 (mmmm) REVERT: WA 119 LEU cc_start: 0.9466 (mt) cc_final: 0.9175 (mt) REVERT: WA 120 GLU cc_start: 0.9427 (pp20) cc_final: 0.9193 (pp20) REVERT: WA 124 GLU cc_start: 0.9689 (mm-30) cc_final: 0.9430 (mm-30) REVERT: h 6 LYS cc_start: 0.9589 (mttt) cc_final: 0.9053 (mtmm) REVERT: h 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9044 (mm-30) REVERT: h 19 LEU cc_start: 0.9637 (mm) cc_final: 0.9413 (mm) REVERT: XA 110 GLU cc_start: 0.9637 (tt0) cc_final: 0.9433 (mt-10) REVERT: XA 113 LYS cc_start: 0.9489 (mttt) cc_final: 0.9274 (mtpp) REVERT: XA 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9432 (mmmm) REVERT: XA 119 LEU cc_start: 0.9469 (mt) cc_final: 0.9165 (mt) REVERT: i 15 TYR cc_start: 0.9523 (t80) cc_final: 0.9284 (t80) REVERT: i 24 GLU cc_start: 0.9387 (tp30) cc_final: 0.9012 (tm-30) REVERT: YA 119 LEU cc_start: 0.9394 (mt) cc_final: 0.9073 (mt) REVERT: j 13 LYS cc_start: 0.9658 (mtpt) cc_final: 0.9390 (mtmm) REVERT: j 20 GLU cc_start: 0.9482 (tm-30) cc_final: 0.9185 (tm-30) REVERT: ZA 106 LYS cc_start: 0.9645 (ptpt) cc_final: 0.9282 (ptpp) REVERT: ZA 110 GLU cc_start: 0.9587 (tt0) cc_final: 0.9288 (mt-10) REVERT: ZA 117 LYS cc_start: 0.9669 (mttm) cc_final: 0.9421 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9617 (mt) cc_final: 0.9356 (mt) REVERT: ZA 125 ILE cc_start: 0.9456 (mm) cc_final: 0.9239 (pt) REVERT: k 10 GLU cc_start: 0.9530 (tp30) cc_final: 0.9078 (mm-30) REVERT: k 13 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9189 (mtmm) REVERT: k 17 LYS cc_start: 0.9748 (tttt) cc_final: 0.9544 (tppp) REVERT: k 20 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9028 (tm-30) REVERT: k 24 GLU cc_start: 0.9573 (tp30) cc_final: 0.9244 (tm-30) REVERT: aA 110 GLU cc_start: 0.9646 (tt0) cc_final: 0.9145 (tp30) REVERT: aA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9453 (mtpp) REVERT: aA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9373 (mmmm) REVERT: aA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9065 (mt) REVERT: aA 120 GLU cc_start: 0.9399 (pp20) cc_final: 0.9198 (pp20) REVERT: l 20 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8603 (tm-30) REVERT: bA 106 LYS cc_start: 0.9681 (ptpt) cc_final: 0.9351 (ptpp) REVERT: bA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9399 (mttp) REVERT: bA 119 LEU cc_start: 0.9657 (mt) cc_final: 0.9453 (mt) REVERT: m 6 LYS cc_start: 0.9478 (mttt) cc_final: 0.9113 (mtmm) REVERT: m 10 GLU cc_start: 0.9573 (tp30) cc_final: 0.9072 (mm-30) REVERT: m 13 LYS cc_start: 0.9572 (mtpt) cc_final: 0.9343 (mtpp) REVERT: m 20 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9113 (tm-30) REVERT: m 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9186 (tm-30) REVERT: cA 113 LYS cc_start: 0.9684 (mttt) cc_final: 0.9427 (mtpp) REVERT: cA 117 LYS cc_start: 0.9706 (mttm) cc_final: 0.9471 (mmmm) REVERT: cA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9161 (mt) REVERT: cA 125 ILE cc_start: 0.9575 (mm) cc_final: 0.9343 (pt) REVERT: n 13 LYS cc_start: 0.9676 (mtpt) cc_final: 0.9425 (mtmm) REVERT: n 19 LEU cc_start: 0.9616 (mm) cc_final: 0.9402 (mm) REVERT: n 20 GLU cc_start: 0.9376 (tm-30) cc_final: 0.9038 (tm-30) REVERT: dA 106 LYS cc_start: 0.9562 (ptpt) cc_final: 0.9282 (ptpp) REVERT: dA 110 GLU cc_start: 0.9588 (tt0) cc_final: 0.9351 (mt-10) REVERT: dA 117 LYS cc_start: 0.9757 (mttm) cc_final: 0.9467 (mmmm) REVERT: dA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9282 (mt) REVERT: dA 124 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9478 (mm-30) REVERT: o 24 GLU cc_start: 0.9604 (tp30) cc_final: 0.9236 (tm-30) REVERT: o 27 LYS cc_start: 0.9385 (tttt) cc_final: 0.9085 (ptmm) REVERT: eA 113 LYS cc_start: 0.9564 (mttt) cc_final: 0.9319 (mtpp) REVERT: eA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9394 (mmmm) REVERT: eA 119 LEU cc_start: 0.9461 (mt) cc_final: 0.9109 (mt) REVERT: eA 120 GLU cc_start: 0.9419 (pp20) cc_final: 0.9099 (pp20) REVERT: eA 124 GLU cc_start: 0.9674 (mm-30) cc_final: 0.9395 (tm-30) REVERT: p 6 LYS cc_start: 0.9675 (mttt) cc_final: 0.9363 (mtmm) REVERT: p 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9098 (tm-30) REVERT: p 27 LYS cc_start: 0.9676 (tttt) cc_final: 0.9337 (ttpp) REVERT: fA 106 LYS cc_start: 0.9552 (ptpt) cc_final: 0.9194 (ptpp) REVERT: fA 110 GLU cc_start: 0.9583 (tt0) cc_final: 0.9345 (mt-10) REVERT: fA 117 LYS cc_start: 0.9715 (mttm) cc_final: 0.9452 (mmmm) REVERT: fA 119 LEU cc_start: 0.9586 (mt) cc_final: 0.9312 (mt) REVERT: q 20 GLU cc_start: 0.9403 (tm-30) cc_final: 0.9142 (tm-30) REVERT: q 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9143 (tm-30) REVERT: q 27 LYS cc_start: 0.9488 (tttt) cc_final: 0.9253 (ptmm) REVERT: gA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9519 (mmmm) REVERT: gA 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9121 (mt) REVERT: gA 124 GLU cc_start: 0.9636 (mm-30) cc_final: 0.9401 (tm-30) REVERT: r 13 LYS cc_start: 0.9636 (mtpt) cc_final: 0.9400 (mtmm) REVERT: r 15 TYR cc_start: 0.9380 (t80) cc_final: 0.9169 (t80) REVERT: r 19 LEU cc_start: 0.9605 (mm) cc_final: 0.9314 (mm) REVERT: r 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.8963 (tm-30) REVERT: hA 106 LYS cc_start: 0.9608 (ptpt) cc_final: 0.9200 (ptpp) REVERT: s 6 LYS cc_start: 0.9544 (mttt) cc_final: 0.9287 (mtmm) REVERT: s 17 LYS cc_start: 0.9727 (tttt) cc_final: 0.9515 (tppp) REVERT: s 20 GLU cc_start: 0.9432 (tm-30) cc_final: 0.9097 (tm-30) REVERT: s 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9182 (tm-30) REVERT: s 27 LYS cc_start: 0.9419 (tttt) cc_final: 0.9208 (ptmm) REVERT: iA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9442 (mmmm) REVERT: iA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9137 (mt) REVERT: iA 120 GLU cc_start: 0.9386 (pp20) cc_final: 0.9160 (pp20) REVERT: t 6 LYS cc_start: 0.9692 (mttt) cc_final: 0.9475 (mtmm) REVERT: t 13 LYS cc_start: 0.9730 (mtpt) cc_final: 0.9492 (mtmm) REVERT: t 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9043 (tm-30) REVERT: t 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.8751 (tm-30) REVERT: jA 110 GLU cc_start: 0.9601 (tt0) cc_final: 0.9354 (mt-10) REVERT: jA 117 LYS cc_start: 0.9731 (mttm) cc_final: 0.9485 (mmmm) REVERT: jA 119 LEU cc_start: 0.9600 (mt) cc_final: 0.9314 (mt) REVERT: u 6 LYS cc_start: 0.9541 (mttt) cc_final: 0.9205 (mtmm) REVERT: u 10 GLU cc_start: 0.9639 (tp30) cc_final: 0.9361 (mm-30) REVERT: u 13 LYS cc_start: 0.9608 (mtpt) cc_final: 0.9405 (mtpp) REVERT: u 20 GLU cc_start: 0.9512 (tm-30) cc_final: 0.9267 (tm-30) REVERT: u 24 GLU cc_start: 0.9603 (tp30) cc_final: 0.9313 (tm-30) REVERT: kA 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.9349 (tm-30) REVERT: kA 111 ILE cc_start: 0.9565 (mt) cc_final: 0.9246 (mt) REVERT: kA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9227 (mt) REVERT: v 6 LYS cc_start: 0.9641 (mttt) cc_final: 0.9437 (mtpp) REVERT: v 10 GLU cc_start: 0.9652 (tp30) cc_final: 0.9156 (mm-30) REVERT: lA 106 LYS cc_start: 0.9678 (ptpt) cc_final: 0.9448 (ptpp) REVERT: lA 113 LYS cc_start: 0.9622 (mttt) cc_final: 0.9354 (mtpp) REVERT: lA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9413 (mmmm) REVERT: lA 119 LEU cc_start: 0.9635 (mt) cc_final: 0.9377 (mt) REVERT: w 10 GLU cc_start: 0.9599 (tp30) cc_final: 0.9390 (mm-30) REVERT: w 19 LEU cc_start: 0.9625 (mm) cc_final: 0.9337 (mm) REVERT: w 27 LYS cc_start: 0.9546 (tttt) cc_final: 0.9316 (ptmm) REVERT: mA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9532 (mmmm) REVERT: x 6 LYS cc_start: 0.9672 (mttt) cc_final: 0.9198 (mtpp) REVERT: x 10 GLU cc_start: 0.9596 (tp30) cc_final: 0.9145 (mm-30) REVERT: x 15 TYR cc_start: 0.9493 (t80) cc_final: 0.9243 (t80) REVERT: x 19 LEU cc_start: 0.9614 (mm) cc_final: 0.9296 (mm) REVERT: nA 106 LYS cc_start: 0.9680 (ptpt) cc_final: 0.9230 (ptpp) REVERT: nA 110 GLU cc_start: 0.9535 (tt0) cc_final: 0.9150 (mt-10) REVERT: nA 113 LYS cc_start: 0.9696 (mttt) cc_final: 0.9337 (mttp) REVERT: nA 119 LEU cc_start: 0.9660 (mt) cc_final: 0.9430 (mt) REVERT: y 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9194 (mm-30) REVERT: y 13 LYS cc_start: 0.9551 (mtpt) cc_final: 0.9242 (mtmm) REVERT: y 24 GLU cc_start: 0.9582 (tp30) cc_final: 0.9297 (tm-30) REVERT: oA 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9504 (mtpp) REVERT: oA 117 LYS cc_start: 0.9631 (mttm) cc_final: 0.9361 (mmmm) REVERT: oA 125 ILE cc_start: 0.9428 (mm) cc_final: 0.9211 (tp) REVERT: z 13 LYS cc_start: 0.9743 (mtpt) cc_final: 0.9463 (mtmm) REVERT: z 15 TYR cc_start: 0.9511 (t80) cc_final: 0.9201 (t80) REVERT: z 17 LYS cc_start: 0.9725 (tttt) cc_final: 0.9474 (mmmm) REVERT: z 19 LEU cc_start: 0.9631 (mm) cc_final: 0.9231 (mm) REVERT: z 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.8930 (tm-30) REVERT: pA 110 GLU cc_start: 0.9584 (tt0) cc_final: 0.9356 (mt-10) REVERT: pA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9454 (mmmm) REVERT: pA 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9212 (mt) REVERT: pA 120 GLU cc_start: 0.9442 (pp20) cc_final: 0.9136 (pp20) outliers start: 0 outliers final: 0 residues processed: 1521 average time/residue: 0.1673 time to fit residues: 367.1473 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 : 0.901 ------------------------------------------------------------------------------- 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 aren 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 : 0.737 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: 0.9359 (tm-30) cc_final: 0.9148 (tm-30) REVERT: B 24 GLU cc_start: 0.9452 (tp30) cc_final: 0.8838 (tm-30) REVERT: B 25 ILE cc_start: 0.9341 (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: 0.9327 (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: 0.9064 (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: 0.9201 (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: 0.9326 (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: 0.9077 (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: 0.9797 (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: 0.9027 (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: 0.8992 (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: 0.9098 (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: 0.9392 (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: 0.9276 (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: 0.9032 (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: 0.9404 (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: 0.9162 (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: 0.9580 (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: 0.9164 (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: 0.9414 (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: 0.9491 (mt) cc_final: 0.9169 (mt) REVERT: TA 125 ILE cc_start: 0.9428 (mm) cc_final: 0.9167 (pt) REVERT: e 10 GLU cc_start: 0.9452 (tp30) cc_final: 0.9252 (mm-30) 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: 0.8917 (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: 0.9121 (mt) REVERT: WA 124 GLU cc_start: 0.9502 (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: 0.9353 (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: 0.9242 (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: 0.9165 (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: 0.8973 (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: 0.8861 (tm-30) cc_final: 0.8593 (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: 0.9312 (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: 0.9376 (mt) REVERT: o 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9175 (tm-30) REVERT: o 27 LYS cc_start: 0.9367 (tttt) cc_final: 0.9090 (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: 0.9349 (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: 0.9419 (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: 0.8984 (mt) REVERT: iA 125 ILE cc_start: 0.9490 (mm) cc_final: 0.9236 (tp) REVERT: t 13 LYS cc_start: 0.9689 (mtpt) cc_final: 0.9439 (mtmm) REVERT: t 20 GLU cc_start: 0.9197 (tm-30) cc_final: 0.8864 (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: 0.8915 (mtmm) REVERT: w 10 GLU cc_start: 0.9561 (tp30) cc_final: 0.8898 (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: 0.9343 (mm) REVERT: x 20 GLU cc_start: 0.9133 (tm-30) cc_final: 0.8755 (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: 0.9755 (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: 0.9483 (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: 0.1554 time to fit residues: 347.4802 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 : 0.886 ------------------------------------------------------------------------------- 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 = 0.3003 r_free = 0.3003 target = 0.045685 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 31)----------------| | r_work = 0.2622 r_free = 0.2622 target = 0.030927 restraints weight = 101824.864| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 24)----------------| | r_work = 0.2673 r_free = 0.2673 target = 0.032494 restraints weight = 54791.210| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2706 r_free = 0.2706 target = 0.033572 restraints weight = 36511.386| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.2727 r_free = 0.2727 target = 0.034312 restraints weight = 27656.554| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 34)----------------| | r_work = 0.2741 r_free = 0.2741 target = 0.034812 restraints weight = 22875.668| |-----------------------------------------------------------------------------| r_work (final): 0.2726 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8688 moved from start: 0.3583 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 : 0.470 4.241 31512 Z= 0.267 Chirality : 0.038 0.124 3848 Planarity : 0.002 0.011 3952 Dihedral : 3.634 16.094 3120 Min Nonbonded Distance : 2.495 Molprobity Statistics. All-atom Clashscore : 6.92 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.05 % Allowed : 4.26 % Favored : 95.70 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 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 HISdA 122 Details of bonding type rmsd covalent geometry : bond 0.00291 (23504) covalent geometry : angle 0.47017 (31512) hydrogen bonds : bond 0.03119 ( 2496) hydrogen bonds : angle 4.05394 ( 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 : 0.743 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.9532 (tp30) cc_final: 0.9236 (tm-30) REVERT: 0 113 LYS cc_start: 0.9661 (mttt) cc_final: 0.9425 (mtpp) REVERT: 0 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9457 (mmmm) REVERT: 0 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9173 (mt) REVERT: B 10 GLU cc_start: 0.9564 (tp30) cc_final: 0.8963 (mm-30) REVERT: B 13 LYS cc_start: 0.9670 (mtpt) cc_final: 0.9429 (mtmm) REVERT: B 20 GLU cc_start: 0.9412 (tm-30) cc_final: 0.9199 (tm-30) REVERT: B 24 GLU cc_start: 0.9475 (tp30) cc_final: 0.8893 (tm-30) REVERT: B 25 ILE cc_start: 0.9415 (mt) cc_final: 0.9135 (mt) REVERT: 1 117 LYS cc_start: 0.9727 (mttm) cc_final: 0.9457 (mmmm) REVERT: 1 119 LEU cc_start: 0.9542 (mt) cc_final: 0.9213 (mt) REVERT: C 13 LYS cc_start: 0.9658 (mtpt) cc_final: 0.9368 (mtmm) REVERT: C 24 GLU cc_start: 0.9661 (tp30) cc_final: 0.9346 (tm-30) REVERT: 2 110 GLU cc_start: 0.9650 (tt0) cc_final: 0.9276 (mt-10) REVERT: 2 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9423 (mtmm) REVERT: 2 117 LYS cc_start: 0.9715 (mmtp) cc_final: 0.9481 (mmmm) REVERT: D 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9412 (mtmm) REVERT: D 24 GLU cc_start: 0.9500 (tp30) cc_final: 0.9113 (tm-30) REVERT: D 25 ILE cc_start: 0.9415 (mt) cc_final: 0.9140 (mm) REVERT: D 27 LYS cc_start: 0.9586 (tttt) cc_final: 0.9273 (ptmm) REVERT: 3 106 LYS cc_start: 0.9639 (ptpt) cc_final: 0.9385 (ptpp) REVERT: 3 119 LEU cc_start: 0.9608 (mt) cc_final: 0.9357 (mt) REVERT: E 6 LYS cc_start: 0.9679 (mttt) cc_final: 0.9142 (mttt) REVERT: E 10 GLU cc_start: 0.9590 (tp30) cc_final: 0.9173 (mm-30) REVERT: E 15 TYR cc_start: 0.9656 (t80) cc_final: 0.9394 (t80) REVERT: E 24 GLU cc_start: 0.9546 (tp30) cc_final: 0.9237 (tm-30) REVERT: E 27 LYS cc_start: 0.9490 (tttt) cc_final: 0.9264 (ptmm) REVERT: 4 106 LYS cc_start: 0.9527 (ptpt) cc_final: 0.9196 (ptpp) REVERT: 4 110 GLU cc_start: 0.9586 (tt0) cc_final: 0.9190 (mt-10) REVERT: 4 113 LYS cc_start: 0.9646 (mttt) cc_final: 0.9328 (mtmm) REVERT: 4 117 LYS cc_start: 0.9689 (mmtp) cc_final: 0.9445 (mmmm) REVERT: 4 119 LEU cc_start: 0.9617 (mt) cc_final: 0.9339 (mt) REVERT: F 6 LYS cc_start: 0.9587 (mtmt) cc_final: 0.9187 (mtmm) REVERT: F 10 GLU cc_start: 0.9571 (tp30) cc_final: 0.9041 (mm-30) REVERT: F 24 GLU cc_start: 0.9372 (tm-30) cc_final: 0.8968 (tm-30) REVERT: F 27 LYS cc_start: 0.9439 (tttt) cc_final: 0.9173 (ptmm) REVERT: 5 110 GLU cc_start: 0.9709 (tt0) cc_final: 0.9275 (mt-10) REVERT: 5 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9472 (mtmm) REVERT: 5 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9518 (mmmm) REVERT: 5 119 LEU cc_start: 0.9603 (mt) cc_final: 0.9287 (mt) REVERT: G 20 GLU cc_start: 0.9391 (tm-30) cc_final: 0.9157 (tm-30) REVERT: G 24 GLU cc_start: 0.9445 (tp30) cc_final: 0.8905 (tm-30) REVERT: 6 117 LYS cc_start: 0.9710 (mmtp) cc_final: 0.9380 (mmmm) REVERT: 6 119 LEU cc_start: 0.9560 (mt) cc_final: 0.9315 (mt) REVERT: H 13 LYS cc_start: 0.9589 (mtpt) cc_final: 0.9284 (mtmm) REVERT: H 20 GLU cc_start: 0.9327 (tm-30) cc_final: 0.9119 (tm-30) REVERT: H 24 GLU cc_start: 0.9580 (tp30) cc_final: 0.9180 (tm-30) REVERT: 7 110 GLU cc_start: 0.9630 (tt0) cc_final: 0.9284 (mt-10) REVERT: 7 117 LYS cc_start: 0.9735 (mmtp) cc_final: 0.9437 (mmmm) REVERT: 7 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9332 (mt) REVERT: I 6 LYS cc_start: 0.9644 (mttm) cc_final: 0.9315 (mtmm) REVERT: I 20 GLU cc_start: 0.9376 (tm-30) cc_final: 0.9031 (tm-30) REVERT: I 24 GLU cc_start: 0.9454 (tp30) cc_final: 0.8935 (tm-30) REVERT: 8 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9323 (mtmm) REVERT: 8 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9485 (mmmm) REVERT: 8 119 LEU cc_start: 0.9554 (mt) cc_final: 0.9286 (mt) REVERT: J 10 GLU cc_start: 0.9579 (tp30) cc_final: 0.9333 (mm-30) REVERT: J 20 GLU cc_start: 0.9314 (tm-30) cc_final: 0.8968 (tm-30) REVERT: J 24 GLU cc_start: 0.9428 (tp30) cc_final: 0.9057 (tm-30) REVERT: 9 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9274 (mmmm) REVERT: 9 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9277 (mt) REVERT: K 13 LYS cc_start: 0.9647 (mtpt) cc_final: 0.9310 (mtmm) REVERT: K 19 LEU cc_start: 0.9558 (mm) cc_final: 0.9273 (mm) REVERT: AA 106 LYS cc_start: 0.9501 (ptpt) cc_final: 0.9235 (ptpp) REVERT: AA 110 GLU cc_start: 0.9608 (tt0) cc_final: 0.9270 (mt-10) REVERT: AA 117 LYS cc_start: 0.9801 (mttm) cc_final: 0.9530 (mmmm) REVERT: AA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9326 (mt) REVERT: AA 120 GLU cc_start: 0.9525 (pt0) cc_final: 0.9242 (pt0) REVERT: L 10 GLU cc_start: 0.9577 (tp30) cc_final: 0.9090 (mm-30) REVERT: L 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9200 (tm-30) REVERT: L 24 GLU cc_start: 0.9487 (tp30) cc_final: 0.9045 (tm-30) REVERT: L 27 LYS cc_start: 0.9457 (tttt) cc_final: 0.9135 (ptmm) REVERT: BA 113 LYS cc_start: 0.9717 (mttt) cc_final: 0.9508 (mtpp) REVERT: BA 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9477 (mmmm) REVERT: BA 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9284 (mt) REVERT: BA 125 ILE cc_start: 0.9391 (mm) cc_final: 0.9162 (pt) REVERT: M 6 LYS cc_start: 0.9542 (mttt) cc_final: 0.9110 (mtmm) REVERT: M 10 GLU cc_start: 0.9562 (tp30) cc_final: 0.8979 (mm-30) REVERT: M 24 GLU cc_start: 0.9524 (tp30) cc_final: 0.9306 (tm-30) REVERT: M 27 LYS cc_start: 0.9525 (tttt) cc_final: 0.9315 (ptmm) REVERT: M 29 GLN cc_start: 0.8193 (mt0) cc_final: 0.7791 (tp-100) REVERT: CA 106 LYS cc_start: 0.9499 (ptpp) cc_final: 0.9087 (ptpp) REVERT: CA 110 GLU cc_start: 0.9705 (tt0) cc_final: 0.9438 (tt0) REVERT: CA 113 LYS cc_start: 0.9646 (mttt) cc_final: 0.9310 (mtmm) REVERT: CA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9347 (mmmm) REVERT: CA 119 LEU cc_start: 0.9603 (mt) cc_final: 0.9367 (mt) REVERT: CA 125 ILE cc_start: 0.9452 (mm) cc_final: 0.9196 (pt) REVERT: N 10 GLU cc_start: 0.9546 (tp30) cc_final: 0.9023 (mm-30) REVERT: N 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9136 (tm-30) REVERT: DA 113 LYS cc_start: 0.9617 (mtpp) cc_final: 0.9260 (mtmm) REVERT: DA 117 LYS cc_start: 0.9669 (mttm) cc_final: 0.9404 (mmmm) REVERT: DA 119 LEU cc_start: 0.9623 (mt) cc_final: 0.9413 (mt) REVERT: O 6 LYS cc_start: 0.9597 (mttm) cc_final: 0.8915 (mttt) REVERT: O 10 GLU cc_start: 0.9572 (tp30) cc_final: 0.8813 (mm-30) REVERT: O 13 LYS cc_start: 0.9582 (mtpt) cc_final: 0.9254 (mtmm) REVERT: O 24 GLU cc_start: 0.9428 (tp30) cc_final: 0.8821 (tm-30) REVERT: O 26 LEU cc_start: 0.9603 (mm) cc_final: 0.9392 (mm) REVERT: O 27 LYS cc_start: 0.9550 (tttt) cc_final: 0.9308 (ptmm) REVERT: EA 113 LYS cc_start: 0.9727 (mttt) cc_final: 0.9437 (mtmm) REVERT: EA 117 LYS cc_start: 0.9643 (mmtp) cc_final: 0.9354 (mmmm) REVERT: EA 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9384 (mt) REVERT: EA 120 GLU cc_start: 0.9308 (pt0) cc_final: 0.9081 (pt0) REVERT: P 6 LYS cc_start: 0.9696 (mttm) cc_final: 0.9436 (mtmm) REVERT: P 19 LEU cc_start: 0.9645 (mm) cc_final: 0.9384 (mm) REVERT: P 24 GLU cc_start: 0.9501 (tp30) cc_final: 0.9197 (tm-30) REVERT: FA 113 LYS cc_start: 0.9663 (mttt) cc_final: 0.9354 (mtmm) REVERT: FA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9429 (mmmm) REVERT: FA 119 LEU cc_start: 0.9583 (mt) cc_final: 0.9302 (mt) REVERT: FA 125 ILE cc_start: 0.9359 (mm) cc_final: 0.9085 (pt) REVERT: Q 10 GLU cc_start: 0.9427 (tp30) cc_final: 0.9069 (mm-30) REVERT: Q 20 GLU cc_start: 0.9396 (tm-30) cc_final: 0.9184 (tm-30) REVERT: Q 24 GLU cc_start: 0.9442 (tp30) cc_final: 0.8807 (tm-30) REVERT: GA 113 LYS cc_start: 0.9587 (mttt) cc_final: 0.9336 (mtpp) REVERT: GA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9406 (mmmm) REVERT: GA 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9360 (mt) REVERT: GA 120 GLU cc_start: 0.9410 (pt0) cc_final: 0.9016 (pt0) REVERT: R 6 LYS cc_start: 0.9426 (mtmm) cc_final: 0.9218 (mtmm) REVERT: HA 106 LYS cc_start: 0.9515 (ptpp) cc_final: 0.9137 (ptpp) REVERT: HA 117 LYS cc_start: 0.9784 (mttm) cc_final: 0.9438 (mmmm) REVERT: HA 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9194 (mt) REVERT: HA 125 ILE cc_start: 0.9348 (mm) cc_final: 0.9057 (pt) REVERT: S 13 LYS cc_start: 0.9616 (mtpt) cc_final: 0.9326 (mtmm) REVERT: S 20 GLU cc_start: 0.9327 (tm-30) cc_final: 0.9068 (tm-30) REVERT: S 24 GLU cc_start: 0.9477 (tp30) cc_final: 0.9141 (tm-30) REVERT: IA 113 LYS cc_start: 0.9661 (mtpp) cc_final: 0.9381 (mtpp) REVERT: IA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9446 (mmmm) REVERT: IA 119 LEU cc_start: 0.9532 (mt) cc_final: 0.9258 (mt) REVERT: T 6 LYS cc_start: 0.9683 (mtmt) cc_final: 0.9115 (mtmm) REVERT: T 10 GLU cc_start: 0.9549 (tp30) cc_final: 0.9123 (mm-30) REVERT: T 20 GLU cc_start: 0.9383 (tm-30) cc_final: 0.9182 (tm-30) REVERT: JA 113 LYS cc_start: 0.9661 (mttt) cc_final: 0.9429 (mtpp) REVERT: JA 117 LYS cc_start: 0.9695 (mmtp) cc_final: 0.9331 (mmmm) REVERT: JA 119 LEU cc_start: 0.9662 (mt) cc_final: 0.9442 (mt) REVERT: JA 120 GLU cc_start: 0.9349 (pt0) cc_final: 0.9134 (pp20) REVERT: U 13 LYS cc_start: 0.9611 (mtpp) cc_final: 0.9339 (mtmm) REVERT: U 19 LEU cc_start: 0.9670 (mm) cc_final: 0.9286 (mm) REVERT: U 27 LYS cc_start: 0.9623 (tttt) cc_final: 0.9315 (ttpp) REVERT: KA 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9422 (mtmm) REVERT: KA 117 LYS cc_start: 0.9717 (mmtp) cc_final: 0.9440 (mmmm) REVERT: KA 119 LEU cc_start: 0.9587 (mt) cc_final: 0.9325 (mt) REVERT: V 6 LYS cc_start: 0.9667 (mttt) cc_final: 0.9165 (mtmm) REVERT: V 10 GLU cc_start: 0.9539 (tp30) cc_final: 0.8667 (mm-30) REVERT: V 13 LYS cc_start: 0.9607 (mtpp) cc_final: 0.9132 (mtmm) REVERT: V 15 TYR cc_start: 0.9485 (t80) cc_final: 0.9280 (t80) REVERT: V 24 GLU cc_start: 0.9432 (tp30) cc_final: 0.8965 (tm-30) REVERT: V 27 LYS cc_start: 0.9505 (tttt) cc_final: 0.9229 (ptmm) REVERT: LA 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.9290 (mt-10) REVERT: LA 113 LYS cc_start: 0.9599 (mttt) cc_final: 0.9362 (mtmm) REVERT: LA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9581 (mmmm) REVERT: W 6 LYS cc_start: 0.9631 (mttm) cc_final: 0.9153 (mtmm) REVERT: W 10 GLU cc_start: 0.9601 (tp30) cc_final: 0.9059 (mm-30) REVERT: W 15 TYR cc_start: 0.9616 (t80) cc_final: 0.9279 (t80) REVERT: W 24 GLU cc_start: 0.9411 (tp30) cc_final: 0.9030 (tm-30) REVERT: W 27 LYS cc_start: 0.9586 (tttt) cc_final: 0.9271 (ptmm) REVERT: MA 113 LYS cc_start: 0.9577 (mttt) cc_final: 0.9283 (mtmm) REVERT: MA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9431 (mmmm) REVERT: MA 119 LEU cc_start: 0.9626 (mt) cc_final: 0.9264 (mt) REVERT: MA 120 GLU cc_start: 0.9280 (pt0) cc_final: 0.8905 (pt0) REVERT: MA 125 ILE cc_start: 0.9386 (mm) cc_final: 0.9161 (pt) REVERT: X 19 LEU cc_start: 0.9584 (mm) cc_final: 0.9298 (mm) REVERT: X 24 GLU cc_start: 0.9526 (tp30) cc_final: 0.9275 (tm-30) REVERT: X 27 LYS cc_start: 0.9471 (tttt) cc_final: 0.9228 (ptmm) REVERT: NA 113 LYS cc_start: 0.9614 (mttt) cc_final: 0.9376 (mtpp) REVERT: NA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9477 (mmmm) REVERT: NA 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9141 (mt) REVERT: NA 124 GLU cc_start: 0.9571 (mm-30) cc_final: 0.9160 (mm-30) REVERT: Y 20 GLU cc_start: 0.9373 (tm-30) cc_final: 0.9097 (tm-30) REVERT: Y 24 GLU cc_start: 0.9567 (tp30) cc_final: 0.9038 (tm-30) REVERT: OA 119 LEU cc_start: 0.9541 (mt) cc_final: 0.9226 (mt) REVERT: OA 124 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9140 (mm-30) REVERT: Z 13 LYS cc_start: 0.9621 (mtpt) cc_final: 0.9316 (mtmm) REVERT: Z 15 TYR cc_start: 0.9552 (t80) cc_final: 0.9093 (t80) REVERT: Z 19 LEU cc_start: 0.9657 (mm) cc_final: 0.9233 (mm) REVERT: Z 24 GLU cc_start: 0.9572 (tp30) cc_final: 0.9200 (tm-30) REVERT: PA 110 GLU cc_start: 0.9568 (tt0) cc_final: 0.9173 (mt-10) REVERT: PA 113 LYS cc_start: 0.9727 (mttt) cc_final: 0.9370 (mtmm) REVERT: PA 119 LEU cc_start: 0.9645 (mt) cc_final: 0.9401 (mt) REVERT: a 13 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9355 (mtmm) REVERT: a 19 LEU cc_start: 0.9604 (mm) cc_final: 0.9388 (mm) REVERT: a 24 GLU cc_start: 0.9345 (tp30) cc_final: 0.8900 (tm-30) REVERT: QA 106 LYS cc_start: 0.9433 (ptpp) cc_final: 0.9067 (ptpp) REVERT: QA 117 LYS cc_start: 0.9737 (mttm) cc_final: 0.9422 (mmmm) REVERT: QA 119 LEU cc_start: 0.9608 (mt) cc_final: 0.9302 (mt) REVERT: b 6 LYS cc_start: 0.9616 (mttt) cc_final: 0.9243 (mtmm) REVERT: b 10 GLU cc_start: 0.9505 (tp30) cc_final: 0.9069 (mm-30) REVERT: b 20 GLU cc_start: 0.9417 (tm-30) cc_final: 0.9103 (tm-30) REVERT: b 24 GLU cc_start: 0.9491 (tp30) cc_final: 0.9038 (tm-30) REVERT: b 27 LYS cc_start: 0.9589 (tttt) cc_final: 0.9332 (ptmm) REVERT: RA 117 LYS cc_start: 0.9690 (mmmm) cc_final: 0.9371 (mmmm) REVERT: RA 119 LEU cc_start: 0.9455 (mt) cc_final: 0.9171 (mt) REVERT: c 13 LYS cc_start: 0.9655 (mtpp) cc_final: 0.9273 (mtmm) REVERT: c 24 GLU cc_start: 0.9516 (tp30) cc_final: 0.9109 (tp30) REVERT: c 27 LYS cc_start: 0.9514 (tttt) cc_final: 0.9091 (ttpp) REVERT: SA 110 GLU cc_start: 0.9654 (tt0) cc_final: 0.9394 (tt0) REVERT: SA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9379 (mmmm) REVERT: d 6 LYS cc_start: 0.9676 (mtpp) cc_final: 0.9188 (mtmm) REVERT: d 10 GLU cc_start: 0.9484 (mm-30) cc_final: 0.8895 (mm-30) REVERT: d 24 GLU cc_start: 0.9536 (tp30) cc_final: 0.9046 (tm-30) REVERT: TA 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9450 (mtpp) REVERT: TA 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9392 (mmmm) REVERT: TA 119 LEU cc_start: 0.9441 (mt) cc_final: 0.9052 (mt) REVERT: TA 125 ILE cc_start: 0.9417 (mm) cc_final: 0.9166 (pt) REVERT: e 10 GLU cc_start: 0.9508 (tp30) cc_final: 0.9285 (mm-30) REVERT: e 19 LEU cc_start: 0.9598 (mm) cc_final: 0.9249 (mm) REVERT: UA 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9155 (tp30) REVERT: UA 113 LYS cc_start: 0.9687 (mtpp) cc_final: 0.9461 (mtpp) REVERT: UA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9439 (mmmm) REVERT: UA 119 LEU cc_start: 0.9306 (mt) cc_final: 0.8902 (mt) REVERT: UA 124 GLU cc_start: 0.9271 (pp20) cc_final: 0.9032 (pp20) REVERT: f 6 LYS cc_start: 0.9546 (mttt) cc_final: 0.9145 (mtmm) REVERT: f 10 GLU cc_start: 0.9543 (tp30) cc_final: 0.9034 (mm-30) REVERT: VA 113 LYS cc_start: 0.9650 (mttt) cc_final: 0.9265 (mttp) REVERT: VA 117 LYS cc_start: 0.9666 (mmtp) cc_final: 0.9436 (mmmm) REVERT: VA 119 LEU cc_start: 0.9671 (mt) cc_final: 0.9427 (mt) REVERT: g 6 LYS cc_start: 0.9563 (mttt) cc_final: 0.9227 (mtpp) REVERT: g 10 GLU cc_start: 0.9442 (tp30) cc_final: 0.8949 (mm-30) REVERT: g 24 GLU cc_start: 0.9363 (tp30) cc_final: 0.9012 (tm-30) REVERT: WA 106 LYS cc_start: 0.9636 (ptpt) cc_final: 0.9417 (ptpp) REVERT: WA 117 LYS cc_start: 0.9712 (mttm) cc_final: 0.9415 (mmmm) REVERT: WA 119 LEU cc_start: 0.9445 (mt) cc_final: 0.9152 (mt) REVERT: WA 120 GLU cc_start: 0.9398 (pt0) cc_final: 0.9165 (pt0) REVERT: h 6 LYS cc_start: 0.9624 (mttt) cc_final: 0.9072 (mtmm) REVERT: h 10 GLU cc_start: 0.9556 (tp30) cc_final: 0.9042 (mm-30) REVERT: h 19 LEU cc_start: 0.9648 (mm) cc_final: 0.9429 (mm) REVERT: XA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9540 (mmmm) REVERT: XA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9208 (mt) REVERT: i 6 LYS cc_start: 0.9579 (mtpp) cc_final: 0.9304 (mtmm) REVERT: i 15 TYR cc_start: 0.9506 (t80) cc_final: 0.9254 (t80) REVERT: i 24 GLU cc_start: 0.9393 (tp30) cc_final: 0.9047 (tm-30) REVERT: YA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9278 (mt) REVERT: j 6 LYS cc_start: 0.9701 (mtmt) cc_final: 0.9423 (mtmm) REVERT: j 20 GLU cc_start: 0.9377 (tm-30) cc_final: 0.9091 (tm-30) REVERT: j 24 GLU cc_start: 0.9502 (tp30) cc_final: 0.9251 (tp30) REVERT: ZA 106 LYS cc_start: 0.9564 (ptpp) cc_final: 0.9234 (ptpp) REVERT: ZA 110 GLU cc_start: 0.9649 (tt0) cc_final: 0.9364 (mt-10) REVERT: ZA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9389 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9629 (mt) cc_final: 0.9358 (mt) REVERT: ZA 120 GLU cc_start: 0.9496 (pt0) cc_final: 0.9150 (pt0) REVERT: k 10 GLU cc_start: 0.9523 (tp30) cc_final: 0.9074 (mm-30) REVERT: k 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9303 (mtmm) REVERT: k 17 LYS cc_start: 0.9730 (tttt) cc_final: 0.9469 (tppp) REVERT: k 20 GLU cc_start: 0.9328 (tm-30) cc_final: 0.8995 (tm-30) REVERT: aA 110 GLU cc_start: 0.9640 (tt0) cc_final: 0.9065 (tp30) REVERT: aA 113 LYS cc_start: 0.9705 (mttt) cc_final: 0.9472 (mtpp) REVERT: aA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9508 (mmmm) REVERT: l 20 GLU cc_start: 0.8986 (tm-30) cc_final: 0.8736 (tm-30) REVERT: bA 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9445 (mttp) REVERT: bA 117 LYS cc_start: 0.9726 (mmtp) cc_final: 0.9495 (mmmm) REVERT: bA 119 LEU cc_start: 0.9689 (mt) cc_final: 0.9459 (mt) REVERT: m 6 LYS cc_start: 0.9483 (mttt) cc_final: 0.8927 (mtmm) REVERT: m 10 GLU cc_start: 0.9517 (tp30) cc_final: 0.9002 (mm-30) REVERT: m 13 LYS cc_start: 0.9656 (mtpt) cc_final: 0.9443 (mtpp) REVERT: m 24 GLU cc_start: 0.9301 (tp30) cc_final: 0.9089 (tm-30) REVERT: cA 106 LYS cc_start: 0.9492 (ptpp) cc_final: 0.9075 (ptpp) REVERT: cA 117 LYS cc_start: 0.9766 (mttm) cc_final: 0.9411 (mmmm) REVERT: cA 119 LEU cc_start: 0.9518 (mt) cc_final: 0.9234 (mt) REVERT: cA 120 GLU cc_start: 0.9385 (pt0) cc_final: 0.9067 (pt0) REVERT: n 10 GLU cc_start: 0.9492 (tp30) cc_final: 0.9062 (mm-30) REVERT: dA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9400 (mmmm) REVERT: o 15 TYR cc_start: 0.9637 (t80) cc_final: 0.9305 (t80) REVERT: o 24 GLU cc_start: 0.9556 (tp30) cc_final: 0.9197 (tm-30) REVERT: o 27 LYS cc_start: 0.9384 (tttt) cc_final: 0.9065 (ptmm) REVERT: eA 119 LEU cc_start: 0.9552 (mt) cc_final: 0.9241 (mt) REVERT: fA 106 LYS cc_start: 0.9509 (ptpt) cc_final: 0.9149 (ptpp) REVERT: fA 110 GLU cc_start: 0.9573 (tt0) cc_final: 0.9155 (mt-10) REVERT: fA 113 LYS cc_start: 0.9575 (mttt) cc_final: 0.9290 (mtmm) REVERT: fA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9262 (mmmm) REVERT: q 20 GLU cc_start: 0.9362 (tm-30) cc_final: 0.9104 (tm-30) REVERT: q 24 GLU cc_start: 0.9415 (tp30) cc_final: 0.9021 (tm-30) REVERT: gA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9570 (mmmm) REVERT: gA 119 LEU cc_start: 0.9408 (mt) cc_final: 0.9129 (mt) REVERT: r 6 LYS cc_start: 0.9567 (mttt) cc_final: 0.9353 (mtmt) REVERT: r 13 LYS cc_start: 0.9644 (mtpt) cc_final: 0.9394 (mtmm) REVERT: r 20 GLU cc_start: 0.9288 (tm-30) cc_final: 0.8922 (tm-30) REVERT: hA 117 LYS cc_start: 0.9662 (mmtp) cc_final: 0.9412 (mmmm) REVERT: hA 119 LEU cc_start: 0.9585 (mt) cc_final: 0.9345 (mt) REVERT: s 6 LYS cc_start: 0.9603 (mttt) cc_final: 0.9366 (mtmm) REVERT: s 10 GLU cc_start: 0.9497 (mm-30) cc_final: 0.9192 (mm-30) REVERT: s 13 LYS cc_start: 0.9560 (mtpp) cc_final: 0.9284 (mtmm) REVERT: iA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9499 (mmmm) REVERT: iA 119 LEU cc_start: 0.9381 (mt) cc_final: 0.8995 (mt) REVERT: iA 125 ILE cc_start: 0.9514 (mm) cc_final: 0.9303 (tp) REVERT: t 13 LYS cc_start: 0.9715 (mtpt) cc_final: 0.9457 (mtmm) REVERT: t 20 GLU cc_start: 0.9246 (tm-30) cc_final: 0.8943 (tm-30) REVERT: t 24 GLU cc_start: 0.9431 (tp30) cc_final: 0.8765 (tm-30) REVERT: jA 106 LYS cc_start: 0.9575 (ptpp) cc_final: 0.9250 (ptpp) REVERT: jA 110 GLU cc_start: 0.9723 (tt0) cc_final: 0.9273 (mt-10) REVERT: jA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9444 (mmmm) REVERT: jA 119 LEU cc_start: 0.9472 (mt) cc_final: 0.9128 (mt) REVERT: u 19 LEU cc_start: 0.9552 (mm) cc_final: 0.9313 (mm) REVERT: kA 113 LYS cc_start: 0.9555 (mtpp) cc_final: 0.9324 (mtpp) REVERT: kA 119 LEU cc_start: 0.9623 (mt) cc_final: 0.9405 (mt) REVERT: v 6 LYS cc_start: 0.9645 (mttt) cc_final: 0.9115 (mtmm) REVERT: v 10 GLU cc_start: 0.9609 (tp30) cc_final: 0.9148 (mm-30) REVERT: lA 106 LYS cc_start: 0.9688 (ptpt) cc_final: 0.9463 (ptpp) REVERT: lA 113 LYS cc_start: 0.9667 (mttt) cc_final: 0.9368 (mtpp) REVERT: lA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9428 (mmmm) REVERT: lA 119 LEU cc_start: 0.9596 (mt) cc_final: 0.9310 (mt) REVERT: w 10 GLU cc_start: 0.9582 (tp30) cc_final: 0.9341 (mm-30) REVERT: mA 106 LYS cc_start: 0.9600 (ptpt) cc_final: 0.9377 (ptpp) REVERT: mA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9421 (mmmm) REVERT: x 15 TYR cc_start: 0.9504 (t80) cc_final: 0.9254 (t80) REVERT: x 19 LEU cc_start: 0.9746 (mm) cc_final: 0.9380 (mm) REVERT: x 24 GLU cc_start: 0.9427 (mm-30) cc_final: 0.9041 (tm-30) REVERT: nA 106 LYS cc_start: 0.9660 (ptpt) cc_final: 0.9272 (ptpp) REVERT: nA 110 GLU cc_start: 0.9565 (tt0) cc_final: 0.9134 (mt-10) REVERT: nA 113 LYS cc_start: 0.9705 (mttt) cc_final: 0.9333 (mttp) REVERT: nA 119 LEU cc_start: 0.9645 (mt) cc_final: 0.9421 (mt) REVERT: y 6 LYS cc_start: 0.9232 (mtmm) cc_final: 0.8893 (mtmm) REVERT: y 10 GLU cc_start: 0.9615 (tp30) cc_final: 0.9379 (mm-30) REVERT: y 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9196 (tm-30) REVERT: oA 113 LYS cc_start: 0.9770 (mttt) cc_final: 0.9489 (mtpp) REVERT: oA 117 LYS cc_start: 0.9784 (mttm) cc_final: 0.9515 (mmmm) REVERT: oA 125 ILE cc_start: 0.9345 (mm) cc_final: 0.9062 (pt) REVERT: z 13 LYS cc_start: 0.9703 (mtpt) cc_final: 0.9430 (mtmm) REVERT: z 19 LEU cc_start: 0.9739 (mm) cc_final: 0.9403 (mm) REVERT: z 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.9123 (tm-30) REVERT: z 24 GLU cc_start: 0.9663 (tp30) cc_final: 0.9155 (tm-30) REVERT: pA 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.9388 (mt-10) REVERT: pA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9416 (mmmm) REVERT: pA 119 LEU cc_start: 0.9519 (mt) cc_final: 0.9220 (mt) outliers start: 1 outliers final: 0 residues processed: 1468 average time/residue: 0.1557 time to fit residues: 341.5995 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 : 0.589 ------------------------------------------------------------------------------- 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: 0.9980 chunk 181 optimal weight: 3.9990 chunk 190 optimal weight: 9.9990 chunk 53 optimal weight: 1.9990 chunk 88 optimal weight: 5.9990 chunk 67 optimal weight: 9.9990 chunk 17 optimal weight: 5.9990 chunk 103 optimal weight: 8.9990 chunk 85 optimal weight: 2.9990 chunk 49 optimal weight: 0.9990 chunk 29 optimal weight: 1.9990 overall best weight: 1.7988 ------------------------------------------------------------------------------- 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 = 0.3065 r_free = 0.3065 target = 0.047893 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2730 r_free = 0.2730 target = 0.032932 restraints weight = 102274.640| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 23)----------------| | r_work = 0.2779 r_free = 0.2779 target = 0.034544 restraints weight = 55550.544| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2811 r_free = 0.2811 target = 0.035642 restraints weight = 37498.317| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 23)----------------| | r_work = 0.2831 r_free = 0.2831 target = 0.036377 restraints weight = 28792.311| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 35)----------------| | r_work = 0.2844 r_free = 0.2844 target = 0.036881 restraints weight = 24111.863| |-----------------------------------------------------------------------------| r_work (final): 0.2823 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8651 moved from start: 0.4165 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= 0.120 Angle : 0.493 4.639 31512 Z= 0.272 Chirality : 0.037 0.132 3848 Planarity : 0.002 0.010 3952 Dihedral : 3.712 23.517 3120 Min Nonbonded Distance : 2.489 Molprobity Statistics. All-atom Clashscore : 6.07 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 5.29 (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 0.023 0.002 TYR f 15 HIS 0.004 0.001 HISNA 122 Details of bonding type rmsd covalent geometry : bond 0.00275 (23504) covalent geometry : angle 0.49303 (31512) hydrogen bonds : bond 0.03054 ( 2496) hydrogen bonds : angle 3.89208 ( 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 1511 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1511 time to evaluate : 0.817 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 10 GLU cc_start: 0.9520 (mm-30) cc_final: 0.8978 (mm-30) REVERT: A 13 LYS cc_start: 0.9733 (mtpp) cc_final: 0.9361 (mtmm) REVERT: A 24 GLU cc_start: 0.9520 (tp30) cc_final: 0.9274 (tm-30) REVERT: 0 105 LEU cc_start: 0.9591 (mp) cc_final: 0.9379 (mp) REVERT: 0 113 LYS cc_start: 0.9665 (mttt) cc_final: 0.9415 (mtpp) REVERT: 0 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9466 (mmmm) REVERT: 0 119 LEU cc_start: 0.9482 (mt) cc_final: 0.9150 (mt) REVERT: 0 120 GLU cc_start: 0.9457 (pt0) cc_final: 0.9105 (pt0) REVERT: 0 125 ILE cc_start: 0.9385 (mm) cc_final: 0.9130 (pt) REVERT: B 13 LYS cc_start: 0.9673 (mtpt) cc_final: 0.9380 (mtmm) REVERT: B 20 GLU cc_start: 0.9433 (tm-30) cc_final: 0.9175 (tm-30) REVERT: B 24 GLU cc_start: 0.9469 (tp30) cc_final: 0.8907 (tm-30) REVERT: B 25 ILE cc_start: 0.9287 (mt) cc_final: 0.9063 (mt) REVERT: 1 113 LYS cc_start: 0.9694 (mtpp) cc_final: 0.9437 (mtpp) REVERT: 1 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9446 (mmmm) REVERT: 1 119 LEU cc_start: 0.9471 (mt) cc_final: 0.9105 (mt) REVERT: C 6 LYS cc_start: 0.9682 (mttt) cc_final: 0.8890 (mtmm) REVERT: C 10 GLU cc_start: 0.9559 (tp30) cc_final: 0.8737 (mm-30) REVERT: C 13 LYS cc_start: 0.9662 (mtpt) cc_final: 0.9270 (mtmm) REVERT: C 24 GLU cc_start: 0.9664 (tp30) cc_final: 0.9348 (tm-30) REVERT: 2 106 LYS cc_start: 0.9604 (ptpt) cc_final: 0.9282 (ptpp) REVERT: 2 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9273 (mt-10) REVERT: 2 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9407 (mtmm) REVERT: 2 117 LYS cc_start: 0.9703 (mmtp) cc_final: 0.9484 (mmmm) REVERT: 2 119 LEU cc_start: 0.9501 (mt) cc_final: 0.9263 (mt) REVERT: D 10 GLU cc_start: 0.9507 (tp30) cc_final: 0.8852 (mm-30) REVERT: D 13 LYS cc_start: 0.9666 (mtpt) cc_final: 0.9386 (mtmm) REVERT: D 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9117 (tm-30) REVERT: D 27 LYS cc_start: 0.9529 (tttt) cc_final: 0.9215 (ptmm) REVERT: 3 106 LYS cc_start: 0.9633 (ptpt) cc_final: 0.9383 (ptpp) REVERT: 3 113 LYS cc_start: 0.9700 (mtpt) cc_final: 0.9458 (mtpp) REVERT: E 6 LYS cc_start: 0.9641 (mttt) cc_final: 0.9392 (mttt) REVERT: E 13 LYS cc_start: 0.9682 (mtpp) cc_final: 0.9354 (mtmm) REVERT: E 15 TYR cc_start: 0.9658 (t80) cc_final: 0.9417 (t80) REVERT: E 24 GLU cc_start: 0.9528 (tp30) cc_final: 0.9173 (tm-30) REVERT: E 27 LYS cc_start: 0.9414 (tttt) cc_final: 0.9211 (ptmm) REVERT: 4 113 LYS cc_start: 0.9660 (mttt) cc_final: 0.9341 (mtmm) REVERT: 4 117 LYS cc_start: 0.9716 (mmtp) cc_final: 0.9470 (mmmm) REVERT: 4 119 LEU cc_start: 0.9595 (mt) cc_final: 0.9290 (mt) REVERT: F 24 GLU cc_start: 0.9379 (tm-30) cc_final: 0.8926 (tm-30) REVERT: F 27 LYS cc_start: 0.9432 (tttt) cc_final: 0.9127 (ptmm) REVERT: 5 106 LYS cc_start: 0.9433 (ptpp) cc_final: 0.9176 (ptpp) REVERT: 5 110 GLU cc_start: 0.9704 (tt0) cc_final: 0.9268 (mt-10) REVERT: 5 113 LYS cc_start: 0.9701 (mttt) cc_final: 0.9461 (mtmm) REVERT: 5 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9515 (mmmm) REVERT: 5 119 LEU cc_start: 0.9536 (mt) cc_final: 0.9099 (mt) REVERT: G 8 ASP cc_start: 0.9729 (m-30) cc_final: 0.9449 (m-30) REVERT: G 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9120 (tm-30) REVERT: G 24 GLU cc_start: 0.9432 (tp30) cc_final: 0.8956 (tm-30) REVERT: 6 106 LYS cc_start: 0.9445 (ptpp) cc_final: 0.9054 (ptpp) REVERT: 6 117 LYS cc_start: 0.9704 (mmtp) cc_final: 0.9350 (mmmm) REVERT: 6 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9240 (mt) REVERT: H 13 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9258 (mtmm) REVERT: H 20 GLU cc_start: 0.9285 (tm-30) cc_final: 0.9069 (tm-30) REVERT: H 24 GLU cc_start: 0.9577 (tp30) cc_final: 0.9193 (tm-30) REVERT: 7 117 LYS cc_start: 0.9722 (mmtp) cc_final: 0.9418 (mmmm) REVERT: 7 119 LEU cc_start: 0.9491 (mt) cc_final: 0.9273 (mt) REVERT: I 6 LYS cc_start: 0.9648 (mttm) cc_final: 0.9047 (mtmm) REVERT: I 10 GLU cc_start: 0.9483 (tp30) cc_final: 0.9068 (mm-30) REVERT: I 20 GLU cc_start: 0.9389 (tm-30) cc_final: 0.9019 (tm-30) REVERT: I 24 GLU cc_start: 0.9444 (tp30) cc_final: 0.8908 (tm-30) REVERT: 8 113 LYS cc_start: 0.9707 (mttt) cc_final: 0.9355 (mtmm) REVERT: 8 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9394 (mmmm) REVERT: 8 119 LEU cc_start: 0.9491 (mt) cc_final: 0.9271 (mt) REVERT: J 6 LYS cc_start: 0.9756 (mtpp) cc_final: 0.9499 (mtmm) REVERT: J 10 GLU cc_start: 0.9575 (tp30) cc_final: 0.9351 (mm-30) REVERT: J 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.8984 (tm-30) REVERT: J 24 GLU cc_start: 0.9437 (tp30) cc_final: 0.9052 (tm-30) REVERT: 9 117 LYS cc_start: 0.9716 (mttm) cc_final: 0.9270 (mmmm) REVERT: 9 125 ILE cc_start: 0.9416 (mm) cc_final: 0.9194 (pt) REVERT: K 13 LYS cc_start: 0.9645 (mtpt) cc_final: 0.9334 (mtmm) REVERT: K 19 LEU cc_start: 0.9574 (mm) cc_final: 0.9297 (mm) REVERT: K 20 GLU cc_start: 0.9294 (tm-30) cc_final: 0.9056 (tm-30) REVERT: AA 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.9241 (mt-10) REVERT: AA 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9542 (mmmm) REVERT: AA 120 GLU cc_start: 0.9451 (pt0) cc_final: 0.9190 (pt0) REVERT: L 10 GLU cc_start: 0.9555 (tp30) cc_final: 0.9026 (mm-30) REVERT: L 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9132 (tm-30) REVERT: L 24 GLU cc_start: 0.9493 (tp30) cc_final: 0.9033 (tm-30) REVERT: L 27 LYS cc_start: 0.9503 (tttt) cc_final: 0.9112 (ptmm) REVERT: BA 113 LYS cc_start: 0.9705 (mttt) cc_final: 0.9491 (mtpp) REVERT: BA 117 LYS cc_start: 0.9803 (mttm) cc_final: 0.9464 (mmmm) REVERT: BA 119 LEU cc_start: 0.9458 (mt) cc_final: 0.9191 (mt) REVERT: BA 125 ILE cc_start: 0.9332 (mm) cc_final: 0.9097 (pt) REVERT: M 6 LYS cc_start: 0.9527 (mttt) cc_final: 0.9065 (mtmm) REVERT: M 10 GLU cc_start: 0.9561 (tp30) cc_final: 0.8932 (mm-30) REVERT: M 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9063 (tm-30) REVERT: M 25 ILE cc_start: 0.9340 (mt) cc_final: 0.9113 (mt) REVERT: M 27 LYS cc_start: 0.9527 (tttt) cc_final: 0.9267 (ptmm) REVERT: CA 110 GLU cc_start: 0.9717 (tt0) cc_final: 0.9405 (tt0) REVERT: CA 113 LYS cc_start: 0.9638 (mttt) cc_final: 0.9279 (mtmm) REVERT: CA 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9315 (mmmm) REVERT: CA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9325 (mt) REVERT: CA 125 ILE cc_start: 0.9430 (mm) cc_final: 0.9220 (pt) REVERT: N 10 GLU cc_start: 0.9525 (tp30) cc_final: 0.9002 (mm-30) REVERT: N 24 GLU cc_start: 0.9522 (tp30) cc_final: 0.9072 (tm-30) REVERT: DA 113 LYS cc_start: 0.9607 (mtpp) cc_final: 0.9044 (mtmm) REVERT: DA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9372 (mmmm) REVERT: DA 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9396 (mt) REVERT: DA 120 GLU cc_start: 0.9347 (pt0) cc_final: 0.9020 (pt0) REVERT: DA 125 ILE cc_start: 0.9424 (mm) cc_final: 0.9176 (pt) REVERT: O 6 LYS cc_start: 0.9579 (mttm) cc_final: 0.8946 (mtmm) REVERT: O 10 GLU cc_start: 0.9577 (tp30) cc_final: 0.8804 (mm-30) REVERT: O 13 LYS cc_start: 0.9570 (mtpt) cc_final: 0.9215 (mtmm) REVERT: O 24 GLU cc_start: 0.9489 (tp30) cc_final: 0.8919 (tm-30) REVERT: EA 113 LYS cc_start: 0.9732 (mttt) cc_final: 0.9418 (mtmm) REVERT: EA 117 LYS cc_start: 0.9648 (mmtp) cc_final: 0.9347 (mmmm) REVERT: EA 119 LEU cc_start: 0.9566 (mt) cc_final: 0.9364 (mt) REVERT: P 10 GLU cc_start: 0.9515 (tp30) cc_final: 0.8796 (mm-30) REVERT: P 13 LYS cc_start: 0.9608 (mtpp) cc_final: 0.9289 (mtmm) REVERT: P 19 LEU cc_start: 0.9685 (mm) cc_final: 0.9412 (mm) REVERT: FA 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9412 (mtmm) REVERT: FA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9417 (mmmm) REVERT: FA 119 LEU cc_start: 0.9458 (mt) cc_final: 0.9219 (mt) REVERT: FA 125 ILE cc_start: 0.9317 (mm) cc_final: 0.9026 (pt) REVERT: Q 10 GLU cc_start: 0.9414 (tp30) cc_final: 0.9040 (mm-30) REVERT: Q 20 GLU cc_start: 0.9396 (tm-30) cc_final: 0.9171 (tm-30) REVERT: Q 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.8889 (tm-30) REVERT: Q 27 LYS cc_start: 0.9429 (ttpp) cc_final: 0.9202 (ttpt) REVERT: GA 113 LYS cc_start: 0.9579 (mttt) cc_final: 0.9347 (mtpp) REVERT: GA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9387 (mmmm) REVERT: GA 120 GLU cc_start: 0.9348 (pt0) cc_final: 0.9034 (pt0) REVERT: HA 106 LYS cc_start: 0.9504 (ptpp) cc_final: 0.9113 (ptpp) REVERT: HA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9470 (mmmm) REVERT: HA 119 LEU cc_start: 0.9403 (mt) cc_final: 0.9097 (mt) REVERT: HA 125 ILE cc_start: 0.9349 (mm) cc_final: 0.9126 (tp) REVERT: S 13 LYS cc_start: 0.9606 (mtpt) cc_final: 0.9331 (mtmm) REVERT: S 20 GLU cc_start: 0.9323 (tm-30) cc_final: 0.9030 (tm-30) REVERT: S 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9217 (tm-30) REVERT: IA 101 GLN cc_start: 0.8727 (mp-120) cc_final: 0.8483 (tm-30) REVERT: IA 106 LYS cc_start: 0.9518 (ptpp) cc_final: 0.9173 (ptpp) REVERT: IA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9441 (mmmm) REVERT: IA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9128 (mt) REVERT: T 6 LYS cc_start: 0.9646 (mtmt) cc_final: 0.9016 (mtmm) REVERT: T 10 GLU cc_start: 0.9529 (tp30) cc_final: 0.9082 (mm-30) REVERT: T 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9134 (tm-30) REVERT: JA 113 LYS cc_start: 0.9659 (mttt) cc_final: 0.9435 (mtpp) REVERT: JA 117 LYS cc_start: 0.9701 (mmtp) cc_final: 0.9345 (mmmm) REVERT: U 13 LYS cc_start: 0.9614 (mtpp) cc_final: 0.9341 (mtmm) REVERT: U 15 TYR cc_start: 0.9514 (t80) cc_final: 0.9293 (t80) REVERT: U 19 LEU cc_start: 0.9667 (mm) cc_final: 0.9345 (mm) REVERT: U 27 LYS cc_start: 0.9608 (tttt) cc_final: 0.9295 (ttpp) REVERT: KA 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9378 (mtmm) REVERT: KA 117 LYS cc_start: 0.9705 (mmtp) cc_final: 0.9420 (mmmm) REVERT: KA 119 LEU cc_start: 0.9604 (mt) cc_final: 0.9343 (mt) REVERT: V 6 LYS cc_start: 0.9660 (mttt) cc_final: 0.9154 (mtmm) REVERT: V 10 GLU cc_start: 0.9531 (tp30) cc_final: 0.8764 (mm-30) REVERT: V 13 LYS cc_start: 0.9606 (mtpp) cc_final: 0.9277 (mtmm) REVERT: V 15 TYR cc_start: 0.9500 (t80) cc_final: 0.9281 (t80) REVERT: V 24 GLU cc_start: 0.9449 (tp30) cc_final: 0.8975 (tm-30) REVERT: V 27 LYS cc_start: 0.9504 (tttt) cc_final: 0.9225 (ptmm) REVERT: LA 106 LYS cc_start: 0.9303 (ptpp) cc_final: 0.8949 (ptpp) REVERT: LA 110 GLU cc_start: 0.9625 (tt0) cc_final: 0.9297 (mp0) REVERT: LA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9330 (mmmm) REVERT: W 6 LYS cc_start: 0.9649 (mttm) cc_final: 0.9059 (mtmm) REVERT: W 10 GLU cc_start: 0.9546 (tp30) cc_final: 0.8973 (mm-30) REVERT: W 15 TYR cc_start: 0.9614 (t80) cc_final: 0.9315 (t80) REVERT: W 24 GLU cc_start: 0.9398 (tp30) cc_final: 0.8976 (tm-30) REVERT: W 27 LYS cc_start: 0.9547 (tttt) cc_final: 0.9239 (ptmm) REVERT: MA 113 LYS cc_start: 0.9569 (mttt) cc_final: 0.9243 (mtmm) REVERT: MA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9370 (mmmm) REVERT: MA 119 LEU cc_start: 0.9497 (mt) cc_final: 0.9264 (mt) REVERT: MA 120 GLU cc_start: 0.9355 (pt0) cc_final: 0.8972 (pt0) REVERT: MA 125 ILE cc_start: 0.9449 (mm) cc_final: 0.9227 (pt) REVERT: X 8 ASP cc_start: 0.9709 (m-30) cc_final: 0.9505 (m-30) REVERT: X 15 TYR cc_start: 0.9526 (t80) cc_final: 0.9220 (t80) REVERT: X 19 LEU cc_start: 0.9607 (mm) cc_final: 0.9208 (mm) REVERT: X 24 GLU cc_start: 0.9488 (tp30) cc_final: 0.9254 (tm-30) REVERT: X 27 LYS cc_start: 0.9462 (tttt) cc_final: 0.9234 (ptmm) REVERT: NA 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9455 (mmmm) REVERT: NA 119 LEU cc_start: 0.9450 (mt) cc_final: 0.9137 (mt) REVERT: Y 20 GLU cc_start: 0.9375 (tm-30) cc_final: 0.9105 (tm-30) REVERT: Y 24 GLU cc_start: 0.9545 (tp30) cc_final: 0.9047 (tm-30) REVERT: Y 25 ILE cc_start: 0.9305 (mt) cc_final: 0.9095 (mt) REVERT: Y 29 GLN cc_start: 0.8349 (mt0) cc_final: 0.8036 (tp-100) REVERT: OA 119 LEU cc_start: 0.9469 (mt) cc_final: 0.9207 (mt) REVERT: Z 13 LYS cc_start: 0.9628 (mtpt) cc_final: 0.9310 (mtmm) REVERT: Z 24 GLU cc_start: 0.9568 (tp30) cc_final: 0.9189 (tm-30) REVERT: PA 110 GLU cc_start: 0.9591 (tt0) cc_final: 0.9183 (mt-10) REVERT: PA 113 LYS cc_start: 0.9715 (mttt) cc_final: 0.9357 (mtmm) REVERT: PA 119 LEU cc_start: 0.9675 (mt) cc_final: 0.9473 (mt) REVERT: a 10 GLU cc_start: 0.9509 (tp30) cc_final: 0.9021 (mm-30) REVERT: a 24 GLU cc_start: 0.9310 (tp30) cc_final: 0.8906 (tm-30) REVERT: QA 106 LYS cc_start: 0.9484 (ptpp) cc_final: 0.9052 (ptpp) REVERT: QA 110 GLU cc_start: 0.9701 (mt-10) cc_final: 0.9424 (mt-10) REVERT: QA 117 LYS cc_start: 0.9730 (mttm) cc_final: 0.9421 (mmmm) REVERT: QA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9244 (mt) REVERT: b 6 LYS cc_start: 0.9599 (mttt) cc_final: 0.9162 (mtmt) REVERT: b 10 GLU cc_start: 0.9495 (tp30) cc_final: 0.9035 (mm-30) REVERT: b 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9054 (tm-30) REVERT: b 24 GLU cc_start: 0.9460 (tp30) cc_final: 0.9033 (tm-30) REVERT: RA 117 LYS cc_start: 0.9724 (mmmm) cc_final: 0.9509 (mmmm) REVERT: RA 119 LEU cc_start: 0.9425 (mt) cc_final: 0.9070 (mt) REVERT: c 19 LEU cc_start: 0.9600 (mm) cc_final: 0.9343 (mm) REVERT: c 24 GLU cc_start: 0.9503 (tp30) cc_final: 0.9254 (tm-30) REVERT: c 27 LYS cc_start: 0.9456 (tttt) cc_final: 0.9209 (ttpp) REVERT: SA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9411 (mmmm) REVERT: SA 124 GLU cc_start: 0.9604 (mm-30) cc_final: 0.9398 (mm-30) REVERT: d 6 LYS cc_start: 0.9639 (mtpp) cc_final: 0.9424 (mtmm) REVERT: d 8 ASP cc_start: 0.9701 (m-30) cc_final: 0.9489 (m-30) REVERT: d 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.9019 (tm-30) REVERT: TA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9445 (mtpp) REVERT: TA 117 LYS cc_start: 0.9738 (mttm) cc_final: 0.9396 (mmmm) REVERT: TA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9055 (mt) REVERT: TA 125 ILE cc_start: 0.9404 (mm) cc_final: 0.9158 (pt) REVERT: e 10 GLU cc_start: 0.9512 (tp30) cc_final: 0.9307 (mm-30) REVERT: e 19 LEU cc_start: 0.9584 (mm) cc_final: 0.9205 (mm) REVERT: UA 110 GLU cc_start: 0.9645 (tt0) cc_final: 0.9125 (tp30) REVERT: UA 113 LYS cc_start: 0.9715 (mtpp) cc_final: 0.9496 (mtpp) REVERT: UA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9440 (mmmm) REVERT: UA 119 LEU cc_start: 0.9240 (mt) cc_final: 0.8966 (mt) REVERT: f 6 LYS cc_start: 0.9547 (mttt) cc_final: 0.9081 (mtmm) REVERT: f 10 GLU cc_start: 0.9525 (tp30) cc_final: 0.9011 (mm-30) REVERT: f 24 GLU cc_start: 0.9242 (tm-30) cc_final: 0.8842 (tm-30) REVERT: VA 106 LYS cc_start: 0.9401 (ptpp) cc_final: 0.9156 (ptpp) REVERT: VA 110 GLU cc_start: 0.9707 (mt-10) cc_final: 0.9480 (mt-10) REVERT: VA 113 LYS cc_start: 0.9639 (mttt) cc_final: 0.9232 (mttm) REVERT: VA 117 LYS cc_start: 0.9664 (mmtp) cc_final: 0.9427 (mmmm) REVERT: g 6 LYS cc_start: 0.9568 (mttt) cc_final: 0.9230 (mtpp) REVERT: g 10 GLU cc_start: 0.9408 (tp30) cc_final: 0.8939 (mm-30) REVERT: g 24 GLU cc_start: 0.9325 (tp30) cc_final: 0.9015 (tm-30) REVERT: g 29 GLN cc_start: 0.8584 (mt0) cc_final: 0.8304 (tp-100) REVERT: WA 106 LYS cc_start: 0.9654 (ptpt) cc_final: 0.9442 (ptpp) REVERT: WA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9403 (mmmm) REVERT: WA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9161 (mt) REVERT: WA 120 GLU cc_start: 0.9439 (pt0) cc_final: 0.9049 (pt0) REVERT: WA 124 GLU cc_start: 0.9530 (mm-30) cc_final: 0.9304 (mm-30) REVERT: h 6 LYS cc_start: 0.9631 (mttt) cc_final: 0.9031 (mtmm) REVERT: h 10 GLU cc_start: 0.9546 (tp30) cc_final: 0.9018 (mm-30) REVERT: h 24 GLU cc_start: 0.9590 (tp30) cc_final: 0.9188 (tm-30) REVERT: XA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9416 (mmmm) REVERT: i 8 ASP cc_start: 0.9791 (m-30) cc_final: 0.9574 (m-30) REVERT: i 15 TYR cc_start: 0.9519 (t80) cc_final: 0.9241 (t80) REVERT: i 24 GLU cc_start: 0.9402 (tp30) cc_final: 0.9041 (tm-30) REVERT: YA 119 LEU cc_start: 0.9567 (mt) cc_final: 0.9249 (mt) REVERT: j 6 LYS cc_start: 0.9703 (mtmt) cc_final: 0.9438 (mtmm) REVERT: j 20 GLU cc_start: 0.9364 (tm-30) cc_final: 0.9063 (tm-30) REVERT: j 24 GLU cc_start: 0.9516 (tp30) cc_final: 0.9144 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9397 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9578 (mt) cc_final: 0.9325 (mt) REVERT: ZA 120 GLU cc_start: 0.9540 (pt0) cc_final: 0.9189 (pt0) REVERT: k 10 GLU cc_start: 0.9505 (tp30) cc_final: 0.9028 (mm-30) REVERT: k 13 LYS cc_start: 0.9687 (mtpt) cc_final: 0.9305 (mtmm) REVERT: k 17 LYS cc_start: 0.9693 (tttt) cc_final: 0.9474 (tppp) REVERT: k 20 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8950 (tm-30) REVERT: k 24 GLU cc_start: 0.9634 (tp30) cc_final: 0.9273 (tm-30) REVERT: aA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9145 (tp30) REVERT: aA 113 LYS cc_start: 0.9700 (mttt) cc_final: 0.9469 (mtpp) REVERT: aA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9514 (mmmm) REVERT: aA 126 LEU cc_start: 0.8903 (mt) cc_final: 0.8560 (mt) REVERT: l 10 GLU cc_start: 0.9456 (tp30) cc_final: 0.9074 (mm-30) REVERT: l 20 GLU cc_start: 0.9003 (tm-30) cc_final: 0.8703 (tm-30) REVERT: bA 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9461 (mttp) REVERT: bA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9373 (mt) REVERT: m 6 LYS cc_start: 0.9503 (mttt) cc_final: 0.8910 (mtmm) REVERT: m 10 GLU cc_start: 0.9515 (tp30) cc_final: 0.8993 (mm-30) REVERT: m 24 GLU cc_start: 0.9303 (tp30) cc_final: 0.9078 (tm-30) REVERT: cA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9415 (mmmm) REVERT: cA 119 LEU cc_start: 0.9503 (mt) cc_final: 0.9213 (mt) REVERT: cA 120 GLU cc_start: 0.9375 (pt0) cc_final: 0.9046 (pt0) REVERT: n 19 LEU cc_start: 0.9656 (mm) cc_final: 0.9322 (mm) REVERT: n 24 GLU cc_start: 0.9531 (mm-30) cc_final: 0.9021 (tm-30) REVERT: dA 110 GLU cc_start: 0.9672 (mt-10) cc_final: 0.9414 (mt-10) REVERT: dA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9460 (mmmm) REVERT: dA 125 ILE cc_start: 0.9329 (pt) cc_final: 0.9102 (pt) REVERT: o 8 ASP cc_start: 0.9696 (m-30) cc_final: 0.9491 (m-30) REVERT: o 10 GLU cc_start: 0.9488 (mm-30) cc_final: 0.8830 (mm-30) REVERT: o 15 TYR cc_start: 0.9626 (t80) cc_final: 0.9272 (t80) REVERT: o 19 LEU cc_start: 0.9468 (mm) cc_final: 0.9102 (mm) REVERT: o 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.9142 (tm-30) REVERT: o 27 LYS cc_start: 0.9361 (tttt) cc_final: 0.9049 (ptmm) REVERT: eA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9225 (mt) REVERT: fA 106 LYS cc_start: 0.9509 (ptpt) cc_final: 0.9137 (ptpp) REVERT: fA 110 GLU cc_start: 0.9585 (tt0) cc_final: 0.9156 (mt-10) REVERT: fA 113 LYS cc_start: 0.9563 (mttt) cc_final: 0.9286 (mtmm) REVERT: fA 117 LYS cc_start: 0.9717 (mttm) cc_final: 0.9433 (mmmm) REVERT: q 20 GLU cc_start: 0.9324 (tm-30) cc_final: 0.9052 (tm-30) REVERT: q 24 GLU cc_start: 0.9376 (tp30) cc_final: 0.9043 (tm-30) REVERT: gA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9560 (mmmm) REVERT: r 20 GLU cc_start: 0.9254 (tm-30) cc_final: 0.8920 (tm-30) REVERT: hA 117 LYS cc_start: 0.9650 (mmtp) cc_final: 0.9392 (mmmm) REVERT: hA 119 LEU cc_start: 0.9523 (mt) cc_final: 0.9321 (mt) REVERT: s 6 LYS cc_start: 0.9595 (mttt) cc_final: 0.9341 (mtmm) REVERT: s 20 GLU cc_start: 0.9306 (tm-30) cc_final: 0.9054 (tm-30) REVERT: s 24 GLU cc_start: 0.9564 (tp30) cc_final: 0.9212 (tm-30) REVERT: iA 117 LYS cc_start: 0.9821 (mttm) cc_final: 0.9485 (mmmm) REVERT: iA 119 LEU cc_start: 0.9372 (mt) cc_final: 0.8983 (mt) REVERT: iA 120 GLU cc_start: 0.9334 (pt0) cc_final: 0.9024 (pt0) REVERT: iA 125 ILE cc_start: 0.9539 (mm) cc_final: 0.9306 (pt) REVERT: t 10 GLU cc_start: 0.9519 (tp30) cc_final: 0.8756 (mm-30) REVERT: t 13 LYS cc_start: 0.9708 (mtpt) cc_final: 0.9121 (mtmm) REVERT: t 20 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8937 (tm-30) REVERT: t 24 GLU cc_start: 0.9417 (tp30) cc_final: 0.8838 (tm-30) REVERT: jA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9492 (mmmm) REVERT: jA 119 LEU cc_start: 0.9428 (mt) cc_final: 0.9100 (mt) REVERT: v 10 GLU cc_start: 0.9566 (tp30) cc_final: 0.9048 (mm-30) REVERT: lA 106 LYS cc_start: 0.9686 (ptpt) cc_final: 0.9448 (ptpp) REVERT: lA 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9396 (mtpp) REVERT: lA 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9440 (mmmm) REVERT: lA 119 LEU cc_start: 0.9570 (mt) cc_final: 0.9261 (mt) REVERT: mA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9406 (mmmm) REVERT: x 15 TYR cc_start: 0.9508 (t80) cc_final: 0.9298 (t80) REVERT: x 19 LEU cc_start: 0.9750 (mm) cc_final: 0.9406 (mm) REVERT: x 24 GLU cc_start: 0.9446 (mm-30) cc_final: 0.9024 (tm-30) REVERT: nA 106 LYS cc_start: 0.9649 (ptpt) cc_final: 0.9246 (ptpp) REVERT: nA 110 GLU cc_start: 0.9564 (tt0) cc_final: 0.9115 (mt-10) REVERT: nA 113 LYS cc_start: 0.9694 (mttt) cc_final: 0.9334 (mttp) REVERT: nA 117 LYS cc_start: 0.9749 (mmtp) cc_final: 0.9544 (mmmm) REVERT: nA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9342 (mt) REVERT: y 10 GLU cc_start: 0.9630 (tp30) cc_final: 0.9343 (mm-30) REVERT: y 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9196 (tm-30) REVERT: y 29 GLN cc_start: 0.8947 (mt0) cc_final: 0.8601 (tp-100) REVERT: oA 113 LYS cc_start: 0.9766 (mttt) cc_final: 0.9475 (mtpp) REVERT: oA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9531 (mmmm) REVERT: oA 125 ILE cc_start: 0.9307 (mm) cc_final: 0.9027 (pt) REVERT: z 13 LYS cc_start: 0.9720 (mtpt) cc_final: 0.9463 (mtmm) REVERT: z 19 LEU cc_start: 0.9750 (mm) cc_final: 0.9395 (mm) REVERT: z 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9135 (tm-30) REVERT: z 24 GLU cc_start: 0.9632 (tp30) cc_final: 0.9177 (tm-30) REVERT: pA 110 GLU cc_start: 0.9629 (tt0) cc_final: 0.9357 (mt-10) REVERT: pA 117 LYS cc_start: 0.9747 (mttm) cc_final: 0.9420 (mmmm) REVERT: pA 119 LEU cc_start: 0.9525 (mt) cc_final: 0.9191 (mt) outliers start: 0 outliers final: 0 residues processed: 1511 average time/residue: 0.1494 time to fit residues: 338.3584 Evaluate side-chains 1232 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1232 time to evaluate : 1.339 ------------------------------------------------------------------------------- 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: 5.9990 chunk 206 optimal weight: 4.9990 chunk 181 optimal weight: 0.9990 chunk 29 optimal weight: 5.9990 chunk 61 optimal weight: 2.9990 chunk 133 optimal weight: 10.0000 chunk 18 optimal weight: 5.9990 chunk 90 optimal weight: 7.9990 chunk 51 optimal weight: 6.9990 chunk 150 optimal weight: 4.9990 chunk 6 optimal weight: 6.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: c 29 GLN hA 101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2989 r_free = 0.2989 target = 0.044551 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 38)----------------| | r_work = 0.2649 r_free = 0.2649 target = 0.030617 restraints weight = 105306.157| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.2699 r_free = 0.2699 target = 0.032125 restraints weight = 56271.011| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 39)----------------| | r_work = 0.2731 r_free = 0.2731 target = 0.033142 restraints weight = 37401.270| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.2753 r_free = 0.2753 target = 0.033847 restraints weight = 28284.666| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.2767 r_free = 0.2767 target = 0.034331 restraints weight = 23335.331| |-----------------------------------------------------------------------------| r_work (final): 0.2760 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8744 moved from start: 0.4518 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.037 23504 Z= 0.184 Angle : 0.572 5.983 31512 Z= 0.332 Chirality : 0.039 0.129 3848 Planarity : 0.002 0.014 3952 Dihedral : 3.893 41.360 3120 Min Nonbonded Distance : 2.433 Molprobity Statistics. All-atom Clashscore : 10.08 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.05 % Allowed : 1.65 % Favored : 98.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 4.65 (0.13), residues: 2808 helix: 3.01 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.032 0.002 TYR v 15 HIS 0.006 0.002 HISIA 122 Details of bonding type rmsd covalent geometry : bond 0.00394 (23504) covalent geometry : angle 0.57207 (31512) hydrogen bonds : bond 0.03392 ( 2496) hydrogen bonds : angle 4.31107 ( 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 1435 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1434 time to evaluate : 0.732 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: A 10 GLU cc_start: 0.9529 (mm-30) cc_final: 0.8607 (mm-30) REVERT: A 13 LYS cc_start: 0.9776 (mtpp) cc_final: 0.9423 (mtmm) REVERT: A 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9254 (tm-30) REVERT: 0 113 LYS cc_start: 0.9705 (mttt) cc_final: 0.9433 (mtpp) REVERT: 0 117 LYS cc_start: 0.9827 (mttm) cc_final: 0.9463 (mmmm) REVERT: 0 119 LEU cc_start: 0.9527 (mt) cc_final: 0.9148 (mt) REVERT: 0 120 GLU cc_start: 0.9447 (pt0) cc_final: 0.9061 (pt0) REVERT: 0 125 ILE cc_start: 0.9421 (mm) cc_final: 0.9176 (pt) REVERT: B 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9434 (mtmm) REVERT: B 20 GLU cc_start: 0.9449 (tm-30) cc_final: 0.9165 (tm-30) REVERT: B 24 GLU cc_start: 0.9484 (tp30) cc_final: 0.8963 (tm-30) REVERT: B 25 ILE cc_start: 0.9342 (mt) cc_final: 0.9129 (mt) REVERT: 1 113 LYS cc_start: 0.9719 (mtpp) cc_final: 0.9507 (mtpp) REVERT: 1 117 LYS cc_start: 0.9732 (mttm) cc_final: 0.9482 (mmmm) REVERT: 1 119 LEU cc_start: 0.9554 (mt) cc_final: 0.9190 (mt) REVERT: C 13 LYS cc_start: 0.9712 (mtpt) cc_final: 0.9435 (mtmm) REVERT: C 24 GLU cc_start: 0.9656 (tp30) cc_final: 0.9376 (tm-30) REVERT: 2 110 GLU cc_start: 0.9636 (tt0) cc_final: 0.9323 (mt-10) REVERT: 2 113 LYS cc_start: 0.9743 (mttt) cc_final: 0.9440 (mtmm) REVERT: 2 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9469 (mmmm) REVERT: 2 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9302 (mt) REVERT: D 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9342 (mtmm) REVERT: D 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9105 (tm-30) REVERT: D 27 LYS cc_start: 0.9575 (tttt) cc_final: 0.9264 (ptmm) REVERT: 3 113 LYS cc_start: 0.9721 (mtpt) cc_final: 0.9474 (mtpp) REVERT: 3 117 LYS cc_start: 0.9704 (mmtp) cc_final: 0.9461 (mmmm) REVERT: 3 119 LEU cc_start: 0.9580 (mt) cc_final: 0.9303 (mt) REVERT: E 6 LYS cc_start: 0.9643 (mttt) cc_final: 0.9378 (mttt) REVERT: E 13 LYS cc_start: 0.9710 (mtpp) cc_final: 0.9392 (mtmm) REVERT: E 15 TYR cc_start: 0.9657 (t80) cc_final: 0.9438 (t80) REVERT: E 24 GLU cc_start: 0.9531 (tp30) cc_final: 0.9180 (tm-30) REVERT: 4 106 LYS cc_start: 0.9437 (ptpp) cc_final: 0.9191 (ptpp) REVERT: 4 110 GLU cc_start: 0.9649 (tt0) cc_final: 0.9283 (mt-10) REVERT: 4 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9324 (mtmm) REVERT: 4 117 LYS cc_start: 0.9735 (mmtp) cc_final: 0.9299 (mmmm) REVERT: 4 120 GLU cc_start: 0.9451 (pt0) cc_final: 0.9232 (pp20) REVERT: F 10 GLU cc_start: 0.9550 (tp30) cc_final: 0.8993 (mm-30) REVERT: F 19 LEU cc_start: 0.9575 (mm) cc_final: 0.9333 (mm) REVERT: F 24 GLU cc_start: 0.9471 (tm-30) cc_final: 0.9041 (tm-30) REVERT: F 27 LYS cc_start: 0.9466 (tttt) cc_final: 0.9206 (ptmm) REVERT: 5 110 GLU cc_start: 0.9685 (tt0) cc_final: 0.9233 (mt-10) REVERT: 5 113 LYS cc_start: 0.9720 (mttt) cc_final: 0.9472 (mtmm) REVERT: 5 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9548 (mmmm) REVERT: 5 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9204 (mt) REVERT: G 8 ASP cc_start: 0.9712 (m-30) cc_final: 0.9503 (m-30) REVERT: G 20 GLU cc_start: 0.9359 (tm-30) cc_final: 0.9124 (tm-30) REVERT: G 24 GLU cc_start: 0.9416 (tp30) cc_final: 0.8953 (tm-30) REVERT: H 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9389 (mtmm) REVERT: H 20 GLU cc_start: 0.9272 (tm-30) cc_final: 0.9040 (tm-30) REVERT: H 24 GLU cc_start: 0.9585 (tp30) cc_final: 0.9194 (tm-30) REVERT: 7 117 LYS cc_start: 0.9765 (mmtp) cc_final: 0.9456 (mmmm) REVERT: 7 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9282 (mt) REVERT: I 6 LYS cc_start: 0.9685 (mttm) cc_final: 0.9325 (mtmm) REVERT: I 20 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9078 (tm-30) REVERT: I 24 GLU cc_start: 0.9479 (tp30) cc_final: 0.8987 (tm-30) REVERT: 8 113 LYS cc_start: 0.9745 (mttt) cc_final: 0.9369 (mtmm) REVERT: 8 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9435 (mmmm) REVERT: 8 119 LEU cc_start: 0.9580 (mt) cc_final: 0.9281 (mt) REVERT: J 6 LYS cc_start: 0.9743 (mtpp) cc_final: 0.9493 (mtmm) REVERT: J 10 GLU cc_start: 0.9571 (tp30) cc_final: 0.9336 (mm-30) REVERT: J 20 GLU cc_start: 0.9290 (tm-30) cc_final: 0.9003 (tm-30) REVERT: J 24 GLU cc_start: 0.9461 (tp30) cc_final: 0.8992 (tm-30) REVERT: 9 117 LYS cc_start: 0.9738 (mttm) cc_final: 0.9421 (mmmm) REVERT: 9 119 LEU cc_start: 0.9518 (mt) cc_final: 0.9210 (mt) REVERT: 9 125 ILE cc_start: 0.9454 (mm) cc_final: 0.9223 (pt) REVERT: K 13 LYS cc_start: 0.9672 (mtpt) cc_final: 0.9409 (mtmm) REVERT: K 19 LEU cc_start: 0.9584 (mm) cc_final: 0.9287 (mm) REVERT: AA 106 LYS cc_start: 0.9576 (ptpt) cc_final: 0.9296 (ptpp) REVERT: AA 110 GLU cc_start: 0.9643 (tt0) cc_final: 0.9207 (mt-10) REVERT: AA 117 LYS cc_start: 0.9832 (mttm) cc_final: 0.9569 (mmmm) REVERT: AA 119 LEU cc_start: 0.9588 (mt) cc_final: 0.9356 (mt) REVERT: AA 120 GLU cc_start: 0.9486 (pt0) cc_final: 0.9241 (pt0) REVERT: L 8 ASP cc_start: 0.9742 (m-30) cc_final: 0.9516 (m-30) REVERT: L 10 GLU cc_start: 0.9559 (tp30) cc_final: 0.9053 (mm-30) REVERT: L 20 GLU cc_start: 0.9381 (tm-30) cc_final: 0.9169 (tm-30) REVERT: L 24 GLU cc_start: 0.9501 (tp30) cc_final: 0.9028 (tm-30) REVERT: L 27 LYS cc_start: 0.9599 (tttt) cc_final: 0.9250 (ptmm) REVERT: BA 113 LYS cc_start: 0.9724 (mttt) cc_final: 0.9512 (mtpp) REVERT: BA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9478 (mmmm) REVERT: BA 119 LEU cc_start: 0.9500 (mt) cc_final: 0.9238 (mt) REVERT: BA 125 ILE cc_start: 0.9368 (mm) cc_final: 0.9124 (pt) REVERT: M 6 LYS cc_start: 0.9570 (mttt) cc_final: 0.9056 (mtmm) REVERT: M 10 GLU cc_start: 0.9578 (tp30) cc_final: 0.8980 (mm-30) REVERT: CA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9310 (mtmm) REVERT: CA 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9468 (mmmm) REVERT: CA 119 LEU cc_start: 0.9595 (mt) cc_final: 0.9349 (mt) REVERT: N 10 GLU cc_start: 0.9515 (tp30) cc_final: 0.8954 (mm-30) REVERT: N 24 GLU cc_start: 0.9535 (tp30) cc_final: 0.9183 (tm-30) REVERT: DA 113 LYS cc_start: 0.9626 (mtpp) cc_final: 0.9103 (mtmm) REVERT: DA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9390 (mmmm) REVERT: DA 120 GLU cc_start: 0.9388 (pt0) cc_final: 0.9061 (pt0) REVERT: O 6 LYS cc_start: 0.9601 (mttm) cc_final: 0.9291 (mttt) REVERT: O 13 LYS cc_start: 0.9621 (mtpt) cc_final: 0.9294 (mtmm) REVERT: O 24 GLU cc_start: 0.9492 (tp30) cc_final: 0.8999 (tm-30) REVERT: O 26 LEU cc_start: 0.9623 (mm) cc_final: 0.9345 (mm) REVERT: EA 106 LYS cc_start: 0.9533 (ptpp) cc_final: 0.9268 (ptpp) REVERT: EA 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9464 (mtmm) REVERT: EA 117 LYS cc_start: 0.9679 (mmtp) cc_final: 0.9427 (mmmm) REVERT: EA 119 LEU cc_start: 0.9637 (mt) cc_final: 0.9348 (mt) REVERT: P 6 LYS cc_start: 0.9706 (mttm) cc_final: 0.9429 (mtmm) REVERT: P 19 LEU cc_start: 0.9683 (mm) cc_final: 0.9320 (mm) REVERT: P 24 GLU cc_start: 0.9379 (tm-30) cc_final: 0.8972 (tm-30) REVERT: FA 113 LYS cc_start: 0.9699 (mttt) cc_final: 0.9429 (mtmm) REVERT: FA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9453 (mmmm) REVERT: FA 119 LEU cc_start: 0.9538 (mt) cc_final: 0.9226 (mt) REVERT: FA 125 ILE cc_start: 0.9336 (mm) cc_final: 0.9019 (pt) REVERT: Q 10 GLU cc_start: 0.9409 (tp30) cc_final: 0.9005 (mm-30) REVERT: Q 20 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9161 (tm-30) REVERT: Q 24 GLU cc_start: 0.9457 (tp30) cc_final: 0.8965 (tm-30) REVERT: GA 113 LYS cc_start: 0.9619 (mttt) cc_final: 0.9404 (mtpp) REVERT: GA 117 LYS cc_start: 0.9803 (mttm) cc_final: 0.9443 (mmmm) REVERT: GA 119 LEU cc_start: 0.9623 (mt) cc_final: 0.9371 (mt) REVERT: R 8 ASP cc_start: 0.9768 (m-30) cc_final: 0.9565 (m-30) REVERT: R 10 GLU cc_start: 0.9570 (mm-30) cc_final: 0.8896 (mm-30) REVERT: HA 106 LYS cc_start: 0.9514 (ptpp) cc_final: 0.9100 (ptpp) REVERT: HA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9493 (mmmm) REVERT: HA 119 LEU cc_start: 0.9491 (mt) cc_final: 0.9142 (mt) REVERT: S 13 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9362 (mtmm) REVERT: S 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.9172 (tm-30) REVERT: IA 101 GLN cc_start: 0.8792 (mp-120) cc_final: 0.8547 (tm-30) REVERT: IA 106 LYS cc_start: 0.9571 (ptpp) cc_final: 0.9220 (ptpp) REVERT: IA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9500 (mmmm) REVERT: IA 119 LEU cc_start: 0.9579 (mt) cc_final: 0.9302 (mt) REVERT: T 6 LYS cc_start: 0.9662 (mtmt) cc_final: 0.8941 (mtmm) REVERT: T 10 GLU cc_start: 0.9529 (tp30) cc_final: 0.9072 (mm-30) REVERT: T 26 LEU cc_start: 0.9569 (mm) cc_final: 0.9314 (mm) REVERT: JA 106 LYS cc_start: 0.9501 (ptpp) cc_final: 0.9264 (ptpp) REVERT: JA 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9439 (mtpp) REVERT: U 8 ASP cc_start: 0.9776 (m-30) cc_final: 0.9511 (m-30) REVERT: U 13 LYS cc_start: 0.9647 (mtpp) cc_final: 0.9332 (mtmm) REVERT: U 19 LEU cc_start: 0.9629 (mm) cc_final: 0.9298 (mm) REVERT: U 27 LYS cc_start: 0.9617 (tttt) cc_final: 0.9287 (ttpp) REVERT: KA 113 LYS cc_start: 0.9709 (mttt) cc_final: 0.9373 (mtmm) REVERT: KA 117 LYS cc_start: 0.9718 (mmtp) cc_final: 0.9414 (mmmm) REVERT: KA 119 LEU cc_start: 0.9599 (mt) cc_final: 0.9366 (mt) REVERT: V 10 GLU cc_start: 0.9524 (tp30) cc_final: 0.8762 (mm-30) REVERT: V 13 LYS cc_start: 0.9645 (mtpp) cc_final: 0.9241 (mtmm) REVERT: V 15 TYR cc_start: 0.9541 (t80) cc_final: 0.9250 (t80) REVERT: V 24 GLU cc_start: 0.9501 (tp30) cc_final: 0.9045 (tm-30) REVERT: V 27 LYS cc_start: 0.9527 (tttt) cc_final: 0.9241 (ptmm) REVERT: LA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9313 (mmmm) REVERT: LA 119 LEU cc_start: 0.9536 (mt) cc_final: 0.9286 (mt) REVERT: W 13 LYS cc_start: 0.9642 (mtpp) cc_final: 0.9366 (mtmm) REVERT: W 24 GLU cc_start: 0.9405 (tp30) cc_final: 0.9009 (tm-30) REVERT: W 27 LYS cc_start: 0.9562 (tttt) cc_final: 0.9318 (ptmm) REVERT: MA 110 GLU cc_start: 0.9658 (tt0) cc_final: 0.9209 (mt-10) REVERT: MA 113 LYS cc_start: 0.9589 (mttt) cc_final: 0.9304 (mtmm) REVERT: MA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9385 (mmmm) REVERT: MA 119 LEU cc_start: 0.9599 (mt) cc_final: 0.9398 (mt) REVERT: MA 120 GLU cc_start: 0.9367 (pt0) cc_final: 0.8978 (pt0) REVERT: MA 125 ILE cc_start: 0.9502 (mm) cc_final: 0.9276 (pt) REVERT: X 8 ASP cc_start: 0.9718 (m-30) cc_final: 0.9493 (m-30) REVERT: X 19 LEU cc_start: 0.9573 (mm) cc_final: 0.9200 (mm) REVERT: X 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9287 (tm-30) REVERT: X 27 LYS cc_start: 0.9477 (tttt) cc_final: 0.9203 (ptmm) REVERT: NA 117 LYS cc_start: 0.9803 (mttm) cc_final: 0.9528 (mmmm) REVERT: NA 119 LEU cc_start: 0.9577 (mt) cc_final: 0.9249 (mt) REVERT: NA 120 GLU cc_start: 0.9354 (pt0) cc_final: 0.9124 (pt0) REVERT: Y 8 ASP cc_start: 0.9690 (m-30) cc_final: 0.9487 (m-30) REVERT: Y 20 GLU cc_start: 0.9349 (tm-30) cc_final: 0.9071 (tm-30) REVERT: Y 24 GLU cc_start: 0.9514 (tp30) cc_final: 0.9039 (tm-30) REVERT: OA 119 LEU cc_start: 0.9519 (mt) cc_final: 0.9200 (mt) REVERT: Z 13 LYS cc_start: 0.9645 (mtpt) cc_final: 0.9389 (mtmm) REVERT: Z 20 GLU cc_start: 0.9254 (tm-30) cc_final: 0.9044 (tm-30) REVERT: Z 24 GLU cc_start: 0.9581 (tp30) cc_final: 0.9206 (tm-30) REVERT: PA 110 GLU cc_start: 0.9581 (tt0) cc_final: 0.9172 (mt-10) REVERT: PA 113 LYS cc_start: 0.9717 (mttt) cc_final: 0.9317 (mtmm) REVERT: PA 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9463 (mmmm) REVERT: PA 119 LEU cc_start: 0.9657 (mt) cc_final: 0.9373 (mt) REVERT: a 24 GLU cc_start: 0.9367 (tp30) cc_final: 0.8935 (tm-30) REVERT: QA 106 LYS cc_start: 0.9506 (ptpp) cc_final: 0.9257 (ptpp) REVERT: QA 110 GLU cc_start: 0.9697 (mt-10) cc_final: 0.9394 (mt-10) REVERT: QA 117 LYS cc_start: 0.9723 (mttm) cc_final: 0.9422 (mmmm) REVERT: QA 119 LEU cc_start: 0.9593 (mt) cc_final: 0.9264 (mt) REVERT: QA 125 ILE cc_start: 0.9402 (mm) cc_final: 0.9164 (pt) REVERT: b 6 LYS cc_start: 0.9620 (mttt) cc_final: 0.9162 (mtmm) REVERT: b 10 GLU cc_start: 0.9508 (tp30) cc_final: 0.9044 (mm-30) REVERT: b 20 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9032 (tm-30) REVERT: b 24 GLU cc_start: 0.9461 (tp30) cc_final: 0.9062 (tm-30) REVERT: RA 117 LYS cc_start: 0.9755 (mmmm) cc_final: 0.9471 (mmmm) REVERT: RA 119 LEU cc_start: 0.9500 (mt) cc_final: 0.9250 (mt) REVERT: c 13 LYS cc_start: 0.9635 (mtpp) cc_final: 0.9280 (mtmm) REVERT: c 19 LEU cc_start: 0.9636 (mm) cc_final: 0.9338 (mm) REVERT: c 20 GLU cc_start: 0.9423 (tm-30) cc_final: 0.9107 (tm-30) REVERT: SA 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9423 (mmmm) REVERT: SA 119 LEU cc_start: 0.9463 (mt) cc_final: 0.9215 (mt) REVERT: d 6 LYS cc_start: 0.9661 (mtpp) cc_final: 0.9446 (mtmm) REVERT: d 8 ASP cc_start: 0.9761 (m-30) cc_final: 0.9457 (m-30) REVERT: d 24 GLU cc_start: 0.9519 (tp30) cc_final: 0.9027 (tm-30) REVERT: TA 106 LYS cc_start: 0.9471 (ptpp) cc_final: 0.9249 (ptpp) REVERT: TA 113 LYS cc_start: 0.9693 (mttt) cc_final: 0.9455 (mtpp) REVERT: TA 117 LYS cc_start: 0.9727 (mttm) cc_final: 0.9373 (mmmm) REVERT: TA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9026 (mt) REVERT: TA 124 GLU cc_start: 0.9615 (mm-30) cc_final: 0.9400 (mm-30) REVERT: e 10 GLU cc_start: 0.9486 (tp30) cc_final: 0.9262 (mm-30) REVERT: e 19 LEU cc_start: 0.9597 (mm) cc_final: 0.9194 (mm) REVERT: e 24 GLU cc_start: 0.9278 (tm-30) cc_final: 0.8881 (tm-30) REVERT: UA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9479 (mmmm) REVERT: UA 119 LEU cc_start: 0.9402 (mt) cc_final: 0.9073 (mt) REVERT: f 6 LYS cc_start: 0.9596 (mttt) cc_final: 0.9081 (mtmm) REVERT: f 10 GLU cc_start: 0.9547 (tp30) cc_final: 0.8978 (mm-30) REVERT: f 24 GLU cc_start: 0.9332 (tm-30) cc_final: 0.8897 (tm-30) REVERT: VA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9325 (mtmm) REVERT: VA 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9463 (mmmm) REVERT: g 6 LYS cc_start: 0.9576 (mttt) cc_final: 0.9300 (mtpp) REVERT: g 10 GLU cc_start: 0.9431 (tp30) cc_final: 0.8930 (mm-30) REVERT: g 24 GLU cc_start: 0.9355 (tp30) cc_final: 0.9018 (tm-30) REVERT: g 29 GLN cc_start: 0.8764 (mt0) cc_final: 0.8285 (tp-100) REVERT: WA 106 LYS cc_start: 0.9645 (ptpt) cc_final: 0.9401 (ptpp) REVERT: WA 117 LYS cc_start: 0.9730 (mttm) cc_final: 0.9398 (mmmm) REVERT: WA 120 GLU cc_start: 0.9434 (pt0) cc_final: 0.9151 (pt0) REVERT: h 6 LYS cc_start: 0.9671 (mttt) cc_final: 0.9078 (mtmm) REVERT: h 10 GLU cc_start: 0.9519 (tp30) cc_final: 0.9006 (mm-30) REVERT: h 24 GLU cc_start: 0.9630 (tp30) cc_final: 0.9199 (tm-30) REVERT: XA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9407 (mmmm) REVERT: XA 119 LEU cc_start: 0.9522 (mt) cc_final: 0.9312 (mt) REVERT: i 6 LYS cc_start: 0.9594 (mtpp) cc_final: 0.9041 (mtmm) REVERT: i 8 ASP cc_start: 0.9792 (m-30) cc_final: 0.9571 (m-30) REVERT: i 10 GLU cc_start: 0.9544 (tp30) cc_final: 0.9123 (mm-30) REVERT: i 24 GLU cc_start: 0.9420 (tp30) cc_final: 0.8996 (tm-30) REVERT: YA 118 ILE cc_start: 0.9619 (tt) cc_final: 0.9363 (pt) REVERT: YA 119 LEU cc_start: 0.9641 (mt) cc_final: 0.9357 (mt) REVERT: j 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.9284 (tp30) REVERT: ZA 117 LYS cc_start: 0.9798 (mttm) cc_final: 0.9403 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9651 (mt) cc_final: 0.9353 (mt) REVERT: ZA 120 GLU cc_start: 0.9517 (pt0) cc_final: 0.9218 (pt0) REVERT: ZA 125 ILE cc_start: 0.9481 (mm) cc_final: 0.9241 (pt) REVERT: k 10 GLU cc_start: 0.9511 (tp30) cc_final: 0.9041 (mm-30) REVERT: k 13 LYS cc_start: 0.9711 (mtpt) cc_final: 0.9324 (mtmm) REVERT: k 17 LYS cc_start: 0.9738 (tttt) cc_final: 0.9518 (tppp) REVERT: k 20 GLU cc_start: 0.9280 (tm-30) cc_final: 0.8931 (tm-30) REVERT: k 24 GLU cc_start: 0.9594 (tp30) cc_final: 0.9193 (tp30) REVERT: aA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9104 (tp30) REVERT: aA 113 LYS cc_start: 0.9739 (mttt) cc_final: 0.9475 (mtpp) REVERT: aA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9499 (mmmm) REVERT: aA 124 GLU cc_start: 0.9591 (mm-30) cc_final: 0.9178 (mm-30) REVERT: l 20 GLU cc_start: 0.9040 (tm-30) cc_final: 0.8744 (tm-30) REVERT: bA 117 LYS cc_start: 0.9717 (mmtp) cc_final: 0.9424 (mmmm) REVERT: bA 119 LEU cc_start: 0.9641 (mt) cc_final: 0.9404 (mt) REVERT: m 13 LYS cc_start: 0.9700 (mtpp) cc_final: 0.9386 (mtmm) REVERT: m 24 GLU cc_start: 0.9332 (tp30) cc_final: 0.9103 (tm-30) REVERT: cA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9493 (mmmm) REVERT: cA 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9248 (mt) REVERT: cA 120 GLU cc_start: 0.9398 (pt0) cc_final: 0.9125 (pt0) REVERT: n 10 GLU cc_start: 0.9526 (tp30) cc_final: 0.9037 (mm-30) REVERT: dA 106 LYS cc_start: 0.9442 (ptpp) cc_final: 0.8952 (ptpp) REVERT: dA 110 GLU cc_start: 0.9670 (mt-10) cc_final: 0.9414 (mt-10) REVERT: dA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9503 (mmmm) REVERT: dA 120 GLU cc_start: 0.9494 (pm20) cc_final: 0.9273 (pm20) REVERT: o 10 GLU cc_start: 0.9513 (mm-30) cc_final: 0.8851 (mm-30) REVERT: o 15 TYR cc_start: 0.9672 (t80) cc_final: 0.9399 (t80) REVERT: o 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9155 (tm-30) REVERT: o 27 LYS cc_start: 0.9480 (tttt) cc_final: 0.9134 (ptmm) REVERT: eA 117 LYS cc_start: 0.9659 (mmmm) cc_final: 0.9287 (mmmm) REVERT: eA 119 LEU cc_start: 0.9560 (mt) cc_final: 0.9234 (mt) REVERT: p 24 GLU cc_start: 0.9553 (tp30) cc_final: 0.9290 (tm-30) REVERT: fA 106 LYS cc_start: 0.9508 (ptpt) cc_final: 0.9146 (ptpp) REVERT: fA 110 GLU cc_start: 0.9561 (tt0) cc_final: 0.9134 (mt-10) REVERT: fA 113 LYS cc_start: 0.9623 (mttt) cc_final: 0.9327 (mtmm) REVERT: fA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9526 (mmmm) REVERT: q 8 ASP cc_start: 0.9716 (m-30) cc_final: 0.9424 (m-30) REVERT: q 20 GLU cc_start: 0.9313 (tm-30) cc_final: 0.9051 (tm-30) REVERT: q 24 GLU cc_start: 0.9364 (tp30) cc_final: 0.9047 (tm-30) REVERT: gA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9573 (mmmm) REVERT: gA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9302 (mt) REVERT: r 24 GLU cc_start: 0.9578 (tp30) cc_final: 0.9282 (tm-30) REVERT: hA 106 LYS cc_start: 0.9338 (ptpp) cc_final: 0.9065 (ptpp) REVERT: hA 113 LYS cc_start: 0.9651 (mttt) cc_final: 0.9308 (mtmm) REVERT: hA 117 LYS cc_start: 0.9688 (mmtp) cc_final: 0.9421 (mmmm) REVERT: s 6 LYS cc_start: 0.9604 (mttt) cc_final: 0.9383 (mtmm) REVERT: s 19 LEU cc_start: 0.9619 (mm) cc_final: 0.9418 (mm) REVERT: s 24 GLU cc_start: 0.9574 (tp30) cc_final: 0.9257 (tm-30) REVERT: iA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9476 (mmmm) REVERT: iA 119 LEU cc_start: 0.9461 (mt) cc_final: 0.9120 (mt) REVERT: iA 125 ILE cc_start: 0.9554 (mm) cc_final: 0.9262 (tp) REVERT: t 13 LYS cc_start: 0.9763 (mtpt) cc_final: 0.9491 (mtmm) REVERT: t 20 GLU cc_start: 0.9230 (tm-30) cc_final: 0.8912 (tm-30) REVERT: t 24 GLU cc_start: 0.9432 (tp30) cc_final: 0.8902 (tm-30) REVERT: t 25 ILE cc_start: 0.9534 (mt) cc_final: 0.9312 (mt) REVERT: jA 110 GLU cc_start: 0.9715 (tt0) cc_final: 0.9251 (mt-10) REVERT: jA 117 LYS cc_start: 0.9823 (mttm) cc_final: 0.9523 (mmmm) REVERT: jA 119 LEU cc_start: 0.9524 (mt) cc_final: 0.9218 (mt) REVERT: u 19 LEU cc_start: 0.9619 (mm) cc_final: 0.9266 (mm) REVERT: kA 113 LYS cc_start: 0.9641 (mtpp) cc_final: 0.9338 (mtpp) REVERT: kA 117 LYS cc_start: 0.9644 (mmmm) cc_final: 0.9442 (mmmm) REVERT: kA 119 LEU cc_start: 0.9628 (mt) cc_final: 0.9317 (mt) REVERT: v 6 LYS cc_start: 0.9652 (mttt) cc_final: 0.9219 (mtmm) REVERT: v 10 GLU cc_start: 0.9576 (tp30) cc_final: 0.9070 (mm-30) REVERT: lA 106 LYS cc_start: 0.9678 (ptpt) cc_final: 0.9454 (ptpp) REVERT: lA 113 LYS cc_start: 0.9698 (mttt) cc_final: 0.9414 (mtpp) REVERT: lA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9479 (mmmm) REVERT: w 13 LYS cc_start: 0.9730 (mtpp) cc_final: 0.9526 (mtpp) REVERT: mA 106 LYS cc_start: 0.9515 (ptpp) cc_final: 0.9147 (ptpp) REVERT: mA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9428 (mmmm) REVERT: x 10 GLU cc_start: 0.9569 (tp30) cc_final: 0.9108 (mm-30) REVERT: x 19 LEU cc_start: 0.9768 (mm) cc_final: 0.9482 (mm) REVERT: x 24 GLU cc_start: 0.9547 (tp30) cc_final: 0.9250 (tm-30) REVERT: nA 106 LYS cc_start: 0.9649 (ptpt) cc_final: 0.9245 (ptpp) REVERT: nA 110 GLU cc_start: 0.9604 (tt0) cc_final: 0.9110 (mt-10) REVERT: nA 113 LYS cc_start: 0.9700 (mttt) cc_final: 0.9345 (mttp) REVERT: nA 117 LYS cc_start: 0.9752 (mmtp) cc_final: 0.9504 (mmmm) REVERT: nA 119 LEU cc_start: 0.9650 (mt) cc_final: 0.9373 (mt) REVERT: y 8 ASP cc_start: 0.9742 (m-30) cc_final: 0.9522 (m-30) REVERT: y 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9180 (tm-30) REVERT: y 29 GLN cc_start: 0.8966 (mt0) cc_final: 0.8716 (tp-100) REVERT: oA 106 LYS cc_start: 0.9543 (ptpp) cc_final: 0.9341 (ptpp) REVERT: oA 113 LYS cc_start: 0.9768 (mttt) cc_final: 0.9488 (mtpp) REVERT: oA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9541 (mmmm) REVERT: oA 124 GLU cc_start: 0.9599 (mm-30) cc_final: 0.9389 (mm-30) REVERT: z 10 GLU cc_start: 0.9564 (tp30) cc_final: 0.8749 (mm-30) REVERT: z 13 LYS cc_start: 0.9740 (mtpt) cc_final: 0.9472 (mtmm) REVERT: z 20 GLU cc_start: 0.9324 (tm-30) cc_final: 0.9103 (tm-30) REVERT: z 24 GLU cc_start: 0.9617 (tp30) cc_final: 0.9189 (tm-30) REVERT: pA 110 GLU cc_start: 0.9633 (tt0) cc_final: 0.9321 (mt-10) REVERT: pA 113 LYS cc_start: 0.9645 (mtpp) cc_final: 0.9392 (mtpp) REVERT: pA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9416 (mmmm) REVERT: pA 119 LEU cc_start: 0.9520 (mt) cc_final: 0.9155 (mt) REVERT: pA 120 GLU cc_start: 0.9395 (pm20) cc_final: 0.9074 (pm20) outliers start: 1 outliers final: 0 residues processed: 1434 average time/residue: 0.1605 time to fit residues: 344.1717 Evaluate side-chains 1184 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1184 time to evaluate : 0.709 ------------------------------------------------------------------------------- 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: 0.7980 chunk 105 optimal weight: 4.9990 chunk 148 optimal weight: 8.9990 chunk 20 optimal weight: 0.8980 chunk 46 optimal weight: 7.9990 chunk 28 optimal weight: 8.9990 chunk 146 optimal weight: 6.9990 chunk 151 optimal weight: 10.0000 chunk 134 optimal weight: 9.9990 chunk 62 optimal weight: 10.0000 chunk 178 optimal weight: 1.9990 overall best weight: 3.1386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 101 GLN FA 122 HIS eA 101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2972 r_free = 0.2972 target = 0.044156 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 40)----------------| | r_work = 0.2577 r_free = 0.2577 target = 0.029267 restraints weight = 102111.297| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 22)----------------| | r_work = 0.2632 r_free = 0.2632 target = 0.030816 restraints weight = 55945.876| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.2667 r_free = 0.2667 target = 0.031896 restraints weight = 37690.540| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 33)----------------| | r_work = 0.2689 r_free = 0.2689 target = 0.032620 restraints weight = 28751.958| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2704 r_free = 0.2704 target = 0.033130 restraints weight = 23906.460| |-----------------------------------------------------------------------------| r_work (final): 0.2681 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8717 moved from start: 0.4812 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= 0.157 Angle : 0.556 5.554 31512 Z= 0.317 Chirality : 0.038 0.151 3848 Planarity : 0.002 0.015 3952 Dihedral : 4.001 50.920 3120 Min Nonbonded Distance : 2.412 Molprobity Statistics. All-atom Clashscore : 9.65 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.04 % Favored : 99.96 % Rotamer: Outliers : 0.23 % Allowed : 2.38 % Favored : 97.39 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 4.51 (0.13), residues: 2808 helix: 2.93 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.033 0.002 TYR X 15 HIS 0.005 0.001 HIS G 22 Details of bonding type rmsd covalent geometry : bond 0.00347 (23504) covalent geometry : angle 0.55562 (31512) hydrogen bonds : bond 0.03262 ( 2496) hydrogen bonds : angle 4.19695 ( 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 1431 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 5 poor density : 1426 time to evaluate : 1.197 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: A 10 GLU cc_start: 0.9511 (mm-30) cc_final: 0.8547 (mm-30) REVERT: A 13 LYS cc_start: 0.9774 (mtpp) cc_final: 0.9404 (mtmm) REVERT: A 24 GLU cc_start: 0.9529 (tp30) cc_final: 0.9314 (tm-30) REVERT: 0 113 LYS cc_start: 0.9700 (mttt) cc_final: 0.9391 (mtpp) REVERT: 0 117 LYS cc_start: 0.9829 (mttm) cc_final: 0.9508 (mmmm) REVERT: 0 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9105 (mt) REVERT: 0 120 GLU cc_start: 0.9471 (pt0) cc_final: 0.9118 (pt0) REVERT: 0 125 ILE cc_start: 0.9427 (mm) cc_final: 0.9189 (pt) REVERT: B 13 LYS cc_start: 0.9686 (mtpt) cc_final: 0.9363 (mtmm) REVERT: B 20 GLU cc_start: 0.9450 (tm-30) cc_final: 0.9191 (tm-30) REVERT: B 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.8995 (tm-30) REVERT: B 25 ILE cc_start: 0.9352 (mt) cc_final: 0.9114 (mt) REVERT: 1 113 LYS cc_start: 0.9684 (mtpp) cc_final: 0.9460 (mtpp) REVERT: 1 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9401 (mmmm) REVERT: 1 119 LEU cc_start: 0.9523 (mt) cc_final: 0.9137 (mt) REVERT: C 13 LYS cc_start: 0.9703 (mtpt) cc_final: 0.9420 (mtmm) REVERT: C 24 GLU cc_start: 0.9622 (tp30) cc_final: 0.9358 (tm-30) REVERT: 2 110 GLU cc_start: 0.9645 (tt0) cc_final: 0.9329 (mt-10) REVERT: 2 113 LYS cc_start: 0.9742 (mttt) cc_final: 0.9426 (mtmm) REVERT: 2 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9205 (mt) REVERT: 2 120 GLU cc_start: 0.9598 (pm20) cc_final: 0.9397 (pm20) REVERT: D 13 LYS cc_start: 0.9679 (mtpt) cc_final: 0.9316 (mtmm) REVERT: D 24 GLU cc_start: 0.9532 (tp30) cc_final: 0.9140 (tm-30) REVERT: D 27 LYS cc_start: 0.9517 (tttt) cc_final: 0.9185 (ptmm) REVERT: 3 113 LYS cc_start: 0.9694 (mtpt) cc_final: 0.9445 (mtpp) REVERT: 3 117 LYS cc_start: 0.9684 (mmtp) cc_final: 0.9420 (mmmm) REVERT: 3 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9277 (mt) REVERT: E 6 LYS cc_start: 0.9606 (mttt) cc_final: 0.9325 (mttt) REVERT: E 13 LYS cc_start: 0.9705 (mtpp) cc_final: 0.9397 (mtmm) REVERT: E 15 TYR cc_start: 0.9630 (t80) cc_final: 0.9395 (t80) REVERT: 4 110 GLU cc_start: 0.9642 (tt0) cc_final: 0.9264 (mt-10) REVERT: 4 113 LYS cc_start: 0.9685 (mttt) cc_final: 0.9353 (mtmm) REVERT: 4 117 LYS cc_start: 0.9723 (mmtp) cc_final: 0.9457 (mmmm) REVERT: 4 119 LEU cc_start: 0.9634 (mt) cc_final: 0.9388 (mt) REVERT: F 19 LEU cc_start: 0.9557 (mm) cc_final: 0.9346 (mm) REVERT: F 24 GLU cc_start: 0.9379 (tm-30) cc_final: 0.9025 (tm-30) REVERT: F 27 LYS cc_start: 0.9447 (tttt) cc_final: 0.9053 (ttpp) REVERT: 5 113 LYS cc_start: 0.9707 (mttt) cc_final: 0.9412 (mtmm) REVERT: 5 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9511 (mmmm) REVERT: 5 119 LEU cc_start: 0.9470 (mt) cc_final: 0.9128 (mt) REVERT: G 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.9099 (tm-30) REVERT: G 24 GLU cc_start: 0.9429 (tp30) cc_final: 0.8917 (tm-30) REVERT: G 26 LEU cc_start: 0.9534 (mm) cc_final: 0.9306 (mm) REVERT: 6 106 LYS cc_start: 0.9478 (ptpp) cc_final: 0.9242 (ptpp) REVERT: 6 117 LYS cc_start: 0.9726 (mmtp) cc_final: 0.9285 (mmmm) REVERT: H 13 LYS cc_start: 0.9690 (mtpt) cc_final: 0.9428 (mtmm) REVERT: H 24 GLU cc_start: 0.9579 (tp30) cc_final: 0.9214 (tm-30) REVERT: 7 117 LYS cc_start: 0.9756 (mmtp) cc_final: 0.9422 (mmmm) REVERT: 7 119 LEU cc_start: 0.9485 (mt) cc_final: 0.9214 (mt) REVERT: 7 120 GLU cc_start: 0.9450 (pt0) cc_final: 0.9245 (pt0) REVERT: I 6 LYS cc_start: 0.9679 (mttm) cc_final: 0.9400 (mtmm) REVERT: I 20 GLU cc_start: 0.9372 (tm-30) cc_final: 0.9039 (tm-30) REVERT: I 24 GLU cc_start: 0.9451 (tp30) cc_final: 0.8980 (tm-30) REVERT: 8 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9394 (mmmm) REVERT: 8 119 LEU cc_start: 0.9535 (mt) cc_final: 0.9204 (mt) REVERT: J 10 GLU cc_start: 0.9563 (tp30) cc_final: 0.9341 (mm-30) REVERT: J 20 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9036 (tm-30) REVERT: J 24 GLU cc_start: 0.9499 (tp30) cc_final: 0.9028 (tm-30) REVERT: 9 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9395 (mmmm) REVERT: 9 119 LEU cc_start: 0.9536 (mt) cc_final: 0.9196 (mt) REVERT: K 13 LYS cc_start: 0.9636 (mtpt) cc_final: 0.9355 (mtmm) REVERT: K 20 GLU cc_start: 0.9359 (tm-30) cc_final: 0.9158 (tm-30) REVERT: AA 106 LYS cc_start: 0.9588 (ptpt) cc_final: 0.9301 (ptpp) REVERT: AA 110 GLU cc_start: 0.9637 (tt0) cc_final: 0.9264 (mt-10) REVERT: AA 117 LYS cc_start: 0.9829 (mttm) cc_final: 0.9569 (mmmm) REVERT: AA 119 LEU cc_start: 0.9590 (mt) cc_final: 0.9352 (mt) REVERT: AA 120 GLU cc_start: 0.9510 (pt0) cc_final: 0.9248 (pt0) REVERT: L 8 ASP cc_start: 0.9765 (m-30) cc_final: 0.9535 (m-30) REVERT: L 10 GLU cc_start: 0.9586 (tp30) cc_final: 0.9060 (mm-30) REVERT: L 20 GLU cc_start: 0.9405 (tm-30) cc_final: 0.9199 (tm-30) REVERT: L 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9010 (tm-30) REVERT: L 27 LYS cc_start: 0.9558 (tttt) cc_final: 0.9187 (ptmm) REVERT: BA 117 LYS cc_start: 0.9801 (mttm) cc_final: 0.9474 (mmmm) REVERT: BA 119 LEU cc_start: 0.9500 (mt) cc_final: 0.9251 (mt) REVERT: BA 125 ILE cc_start: 0.9375 (mm) cc_final: 0.9139 (pt) REVERT: M 13 LYS cc_start: 0.9647 (mtpp) cc_final: 0.9382 (mtmm) REVERT: M 24 GLU cc_start: 0.9630 (tp30) cc_final: 0.9408 (tm-30) REVERT: CA 113 LYS cc_start: 0.9673 (mttt) cc_final: 0.9356 (mtmm) REVERT: CA 117 LYS cc_start: 0.9817 (mttm) cc_final: 0.9505 (mmmm) REVERT: CA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9290 (mt) REVERT: N 24 GLU cc_start: 0.9530 (tp30) cc_final: 0.9194 (tm-30) REVERT: DA 106 LYS cc_start: 0.9575 (ptmm) cc_final: 0.9267 (ptpp) REVERT: DA 113 LYS cc_start: 0.9598 (mtpp) cc_final: 0.9031 (mtmm) REVERT: DA 117 LYS cc_start: 0.9715 (mttm) cc_final: 0.9309 (mmmm) REVERT: DA 119 LEU cc_start: 0.9707 (mt) cc_final: 0.9472 (mt) REVERT: DA 125 ILE cc_start: 0.9459 (mm) cc_final: 0.9229 (pt) REVERT: O 8 ASP cc_start: 0.9736 (m-30) cc_final: 0.9519 (m-30) REVERT: O 13 LYS cc_start: 0.9620 (mtpt) cc_final: 0.9320 (mtmm) REVERT: O 26 LEU cc_start: 0.9495 (mm) cc_final: 0.9281 (mm) REVERT: EA 113 LYS cc_start: 0.9689 (mttt) cc_final: 0.9466 (mtpp) REVERT: EA 117 LYS cc_start: 0.9667 (mmtp) cc_final: 0.9428 (mmmm) REVERT: P 13 LYS cc_start: 0.9653 (mtpp) cc_final: 0.9282 (mtmm) REVERT: P 19 LEU cc_start: 0.9669 (mm) cc_final: 0.9382 (mm) REVERT: P 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9120 (tm-30) REVERT: P 24 GLU cc_start: 0.9302 (tm-30) cc_final: 0.8928 (tm-30) REVERT: FA 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9417 (mtmm) REVERT: FA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9441 (mmmm) REVERT: FA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9239 (mt) REVERT: Q 20 GLU cc_start: 0.9394 (tm-30) cc_final: 0.9146 (tm-30) REVERT: Q 24 GLU cc_start: 0.9445 (tp30) cc_final: 0.8957 (tm-30) REVERT: GA 106 LYS cc_start: 0.9441 (ptpp) cc_final: 0.9124 (ptpp) REVERT: GA 113 LYS cc_start: 0.9614 (mttt) cc_final: 0.9403 (mtpp) REVERT: GA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9453 (mmmm) REVERT: GA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9283 (mt) REVERT: GA 120 GLU cc_start: 0.9368 (pt0) cc_final: 0.9079 (pt0) REVERT: R 10 GLU cc_start: 0.9581 (mm-30) cc_final: 0.8883 (mm-30) REVERT: HA 106 LYS cc_start: 0.9510 (ptpp) cc_final: 0.9110 (ptpp) REVERT: HA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9469 (mmmm) REVERT: HA 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9154 (mt) REVERT: S 13 LYS cc_start: 0.9668 (mtpt) cc_final: 0.9348 (mtmm) REVERT: S 20 GLU cc_start: 0.9329 (tm-30) cc_final: 0.9080 (tm-30) REVERT: IA 106 LYS cc_start: 0.9569 (ptpp) cc_final: 0.9221 (ptpp) REVERT: IA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9483 (mmmm) REVERT: IA 119 LEU cc_start: 0.9538 (mt) cc_final: 0.9275 (mt) REVERT: T 6 LYS cc_start: 0.9665 (mtmt) cc_final: 0.9329 (mtmm) REVERT: T 10 GLU cc_start: 0.9525 (tp30) cc_final: 0.9037 (mm-30) REVERT: T 26 LEU cc_start: 0.9560 (mm) cc_final: 0.9306 (mm) REVERT: JA 113 LYS cc_start: 0.9699 (mttt) cc_final: 0.9462 (mtpp) REVERT: JA 117 LYS cc_start: 0.9766 (mmtp) cc_final: 0.9541 (mmmm) REVERT: U 8 ASP cc_start: 0.9754 (m-30) cc_final: 0.9513 (m-30) REVERT: U 13 LYS cc_start: 0.9631 (mtpp) cc_final: 0.9314 (mtmm) REVERT: U 19 LEU cc_start: 0.9636 (mm) cc_final: 0.9304 (mm) REVERT: U 27 LYS cc_start: 0.9597 (tttt) cc_final: 0.9280 (ttpp) REVERT: KA 113 LYS cc_start: 0.9699 (mttt) cc_final: 0.9371 (mtmm) REVERT: KA 117 LYS cc_start: 0.9731 (mmtp) cc_final: 0.9462 (mmmm) REVERT: KA 119 LEU cc_start: 0.9531 (mt) cc_final: 0.9260 (mt) REVERT: V 6 LYS cc_start: 0.9619 (mttt) cc_final: 0.8973 (mtmm) REVERT: V 10 GLU cc_start: 0.9533 (tp30) cc_final: 0.8752 (mm-30) REVERT: V 13 LYS cc_start: 0.9648 (mtpp) cc_final: 0.9229 (mtmm) REVERT: V 15 TYR cc_start: 0.9542 (t80) cc_final: 0.9253 (t80) REVERT: V 24 GLU cc_start: 0.9473 (tp30) cc_final: 0.8990 (tm-30) REVERT: V 27 LYS cc_start: 0.9587 (tttt) cc_final: 0.9320 (ptmm) REVERT: LA 110 GLU cc_start: 0.9215 (mp0) cc_final: 0.8920 (mp0) REVERT: LA 117 LYS cc_start: 0.9702 (mttm) cc_final: 0.9375 (mmmm) REVERT: LA 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9248 (mt) REVERT: W 24 GLU cc_start: 0.9401 (tp30) cc_final: 0.9009 (tm-30) REVERT: W 27 LYS cc_start: 0.9527 (tttt) cc_final: 0.9284 (ptmm) REVERT: MA 113 LYS cc_start: 0.9558 (mttt) cc_final: 0.9277 (mtmm) REVERT: MA 117 LYS cc_start: 0.9730 (mttm) cc_final: 0.9356 (mmmm) REVERT: MA 119 LEU cc_start: 0.9624 (mt) cc_final: 0.9315 (mt) REVERT: MA 120 GLU cc_start: 0.9325 (pt0) cc_final: 0.8968 (pt0) REVERT: MA 125 ILE cc_start: 0.9518 (mm) cc_final: 0.9306 (pt) REVERT: X 10 GLU cc_start: 0.9522 (mm-30) cc_final: 0.9038 (mm-30) REVERT: X 13 LYS cc_start: 0.9624 (mtpp) cc_final: 0.9260 (mtmm) REVERT: X 15 TYR cc_start: 0.9575 (t80) cc_final: 0.9359 (t80) REVERT: X 19 LEU cc_start: 0.9554 (mm) cc_final: 0.9178 (mm) REVERT: X 27 LYS cc_start: 0.9507 (tttt) cc_final: 0.9184 (ptmm) REVERT: NA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9493 (mmmm) REVERT: NA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9204 (mt) REVERT: NA 120 GLU cc_start: 0.9400 (pt0) cc_final: 0.9136 (pt0) REVERT: Y 4 ILE cc_start: 0.9567 (mt) cc_final: 0.9360 (mt) REVERT: Y 10 GLU cc_start: 0.9456 (mm-30) cc_final: 0.8929 (mm-30) REVERT: Y 20 GLU cc_start: 0.9394 (tm-30) cc_final: 0.9118 (tm-30) REVERT: Y 24 GLU cc_start: 0.9463 (tp30) cc_final: 0.9071 (tm-30) REVERT: OA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9170 (mt) REVERT: Z 13 LYS cc_start: 0.9633 (mtpt) cc_final: 0.9268 (mtmm) REVERT: Z 19 LEU cc_start: 0.9630 (mm) cc_final: 0.9219 (mm) REVERT: Z 20 GLU cc_start: 0.9267 (tm-30) cc_final: 0.9034 (tm-30) REVERT: Z 24 GLU cc_start: 0.9592 (tp30) cc_final: 0.9247 (tm-30) REVERT: PA 110 GLU cc_start: 0.9625 (tt0) cc_final: 0.9159 (mt-10) REVERT: PA 113 LYS cc_start: 0.9731 (mttt) cc_final: 0.9352 (mtmm) REVERT: PA 117 LYS cc_start: 0.9701 (mmtp) cc_final: 0.9453 (mmmm) REVERT: PA 119 LEU cc_start: 0.9588 (mt) cc_final: 0.9280 (mt) REVERT: a 24 GLU cc_start: 0.9379 (tp30) cc_final: 0.8975 (tm-30) REVERT: QA 110 GLU cc_start: 0.9695 (mt-10) cc_final: 0.9388 (mt-10) REVERT: QA 117 LYS cc_start: 0.9719 (mttm) cc_final: 0.9394 (mmmm) REVERT: QA 119 LEU cc_start: 0.9545 (mt) cc_final: 0.9233 (mt) REVERT: b 6 LYS cc_start: 0.9606 (mttt) cc_final: 0.9059 (mtmm) REVERT: b 10 GLU cc_start: 0.9519 (tp30) cc_final: 0.9020 (mm-30) REVERT: b 20 GLU cc_start: 0.9414 (tm-30) cc_final: 0.9069 (tm-30) REVERT: b 24 GLU cc_start: 0.9485 (tp30) cc_final: 0.9172 (tm-30) REVERT: RA 117 LYS cc_start: 0.9740 (mmmm) cc_final: 0.9478 (mmmm) REVERT: RA 119 LEU cc_start: 0.9453 (mt) cc_final: 0.9157 (mt) REVERT: c 13 LYS cc_start: 0.9603 (mtpp) cc_final: 0.9222 (mtmm) REVERT: c 20 GLU cc_start: 0.9377 (tm-30) cc_final: 0.9095 (tm-30) REVERT: c 24 GLU cc_start: 0.9280 (tm-30) cc_final: 0.9034 (tm-30) REVERT: SA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9414 (mmmm) REVERT: SA 119 LEU cc_start: 0.9429 (mt) cc_final: 0.9167 (mt) REVERT: d 6 LYS cc_start: 0.9667 (mtpp) cc_final: 0.9457 (mtmm) REVERT: d 8 ASP cc_start: 0.9743 (m-30) cc_final: 0.9457 (m-30) REVERT: d 24 GLU cc_start: 0.9528 (tp30) cc_final: 0.9018 (tm-30) REVERT: TA 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9459 (mtpp) REVERT: TA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9368 (mmmm) REVERT: TA 119 LEU cc_start: 0.9430 (mt) cc_final: 0.9031 (mt) REVERT: TA 124 GLU cc_start: 0.9594 (mm-30) cc_final: 0.9312 (mm-30) REVERT: e 10 GLU cc_start: 0.9505 (tp30) cc_final: 0.9291 (mm-30) REVERT: e 19 LEU cc_start: 0.9592 (mm) cc_final: 0.9235 (mm) REVERT: e 24 GLU cc_start: 0.9298 (tm-30) cc_final: 0.8825 (tm-30) REVERT: UA 113 LYS cc_start: 0.9734 (mtpp) cc_final: 0.9244 (mtmm) REVERT: UA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9512 (mmmm) REVERT: UA 119 LEU cc_start: 0.9420 (mt) cc_final: 0.9100 (mt) REVERT: f 6 LYS cc_start: 0.9586 (mttt) cc_final: 0.9047 (mtmt) REVERT: f 10 GLU cc_start: 0.9555 (tp30) cc_final: 0.9043 (mm-30) REVERT: f 24 GLU cc_start: 0.9343 (tm-30) cc_final: 0.8915 (tm-30) REVERT: f 25 ILE cc_start: 0.9447 (mt) cc_final: 0.9220 (mm) REVERT: VA 113 LYS cc_start: 0.9661 (mttt) cc_final: 0.9281 (mtmm) REVERT: VA 117 LYS cc_start: 0.9699 (mmtp) cc_final: 0.9404 (mmmm) REVERT: g 6 LYS cc_start: 0.9549 (mttt) cc_final: 0.9144 (mtmm) REVERT: g 8 ASP cc_start: 0.9724 (m-30) cc_final: 0.9451 (m-30) REVERT: g 10 GLU cc_start: 0.9463 (tp30) cc_final: 0.8911 (mm-30) REVERT: g 24 GLU cc_start: 0.9349 (tp30) cc_final: 0.9081 (tm-30) REVERT: WA 117 LYS cc_start: 0.9704 (mttm) cc_final: 0.9311 (mmmm) REVERT: WA 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9259 (mt) REVERT: WA 120 GLU cc_start: 0.9407 (pt0) cc_final: 0.8934 (pt0) REVERT: h 13 LYS cc_start: 0.9702 (mtpp) cc_final: 0.9422 (mtmm) REVERT: XA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9261 (mt) REVERT: i 8 ASP cc_start: 0.9795 (m-30) cc_final: 0.9582 (m-30) REVERT: i 10 GLU cc_start: 0.9547 (tp30) cc_final: 0.9072 (mm-30) REVERT: i 24 GLU cc_start: 0.9441 (tp30) cc_final: 0.8935 (tm-30) REVERT: YA 118 ILE cc_start: 0.9648 (tt) cc_final: 0.9414 (pt) REVERT: YA 119 LEU cc_start: 0.9643 (mt) cc_final: 0.9347 (mt) REVERT: j 24 GLU cc_start: 0.9543 (tp30) cc_final: 0.9257 (tp30) REVERT: ZA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9380 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9582 (mt) cc_final: 0.9283 (mt) REVERT: ZA 120 GLU cc_start: 0.9469 (pt0) cc_final: 0.9092 (pt0) REVERT: ZA 125 ILE cc_start: 0.9503 (mm) cc_final: 0.9258 (pt) REVERT: k 10 GLU cc_start: 0.9534 (tp30) cc_final: 0.9096 (mm-30) REVERT: k 13 LYS cc_start: 0.9735 (mtpt) cc_final: 0.9362 (mtmm) REVERT: k 17 LYS cc_start: 0.9734 (tttt) cc_final: 0.9515 (tppp) REVERT: k 20 GLU cc_start: 0.9336 (tm-30) cc_final: 0.8984 (tm-30) REVERT: k 24 GLU cc_start: 0.9636 (tp30) cc_final: 0.9247 (tm-30) REVERT: aA 110 GLU cc_start: 0.9627 (tt0) cc_final: 0.9058 (tp30) REVERT: aA 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9459 (mtpp) REVERT: aA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9451 (mmmm) REVERT: l 20 GLU cc_start: 0.9056 (tm-30) cc_final: 0.8721 (tm-30) REVERT: bA 117 LYS cc_start: 0.9689 (mmtp) cc_final: 0.9369 (mmmm) REVERT: bA 119 LEU cc_start: 0.9568 (mt) cc_final: 0.9336 (mt) REVERT: m 13 LYS cc_start: 0.9715 (mtpp) cc_final: 0.9385 (mtmm) REVERT: cA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9486 (mmmm) REVERT: cA 120 GLU cc_start: 0.9372 (pt0) cc_final: 0.9132 (pt0) REVERT: n 15 TYR cc_start: 0.9580 (t80) cc_final: 0.9377 (t80) REVERT: n 24 GLU cc_start: 0.9368 (tm-30) cc_final: 0.8902 (tm-30) REVERT: dA 106 LYS cc_start: 0.9434 (ptpp) cc_final: 0.8935 (ptpp) REVERT: dA 110 GLU cc_start: 0.9683 (mt-10) cc_final: 0.9423 (mt-10) REVERT: dA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9498 (mmmm) REVERT: o 15 TYR cc_start: 0.9631 (t80) cc_final: 0.9393 (t80) REVERT: o 24 GLU cc_start: 0.9469 (tp30) cc_final: 0.9191 (tp30) REVERT: o 27 LYS cc_start: 0.9487 (tttt) cc_final: 0.9086 (ptmm) REVERT: eA 117 LYS cc_start: 0.9662 (mmmm) cc_final: 0.9288 (mmmm) REVERT: eA 119 LEU cc_start: 0.9532 (mt) cc_final: 0.9216 (mt) REVERT: p 24 GLU cc_start: 0.9563 (tp30) cc_final: 0.9308 (tm-30) REVERT: fA 106 LYS cc_start: 0.9533 (ptpt) cc_final: 0.9166 (ptpp) REVERT: fA 110 GLU cc_start: 0.9617 (tt0) cc_final: 0.9161 (mt-10) REVERT: fA 113 LYS cc_start: 0.9632 (mttt) cc_final: 0.9353 (mtmm) REVERT: fA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9543 (mmmm) REVERT: fA 119 LEU cc_start: 0.9590 (mt) cc_final: 0.9380 (mt) REVERT: q 8 ASP cc_start: 0.9738 (m-30) cc_final: 0.9452 (m-30) REVERT: q 20 GLU cc_start: 0.9280 (tm-30) cc_final: 0.9020 (tm-30) REVERT: q 24 GLU cc_start: 0.9358 (tp30) cc_final: 0.9052 (tm-30) REVERT: gA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9509 (mmmm) REVERT: gA 119 LEU cc_start: 0.9543 (mt) cc_final: 0.9255 (mt) REVERT: hA 113 LYS cc_start: 0.9647 (mttt) cc_final: 0.9286 (mtmm) REVERT: hA 117 LYS cc_start: 0.9674 (mmtp) cc_final: 0.9409 (mmmm) REVERT: hA 119 LEU cc_start: 0.9566 (mt) cc_final: 0.9252 (mt) REVERT: s 24 GLU cc_start: 0.9592 (tp30) cc_final: 0.9181 (tm-30) REVERT: iA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9472 (mmmm) REVERT: iA 119 LEU cc_start: 0.9369 (mt) cc_final: 0.8991 (mt) REVERT: iA 120 GLU cc_start: 0.9195 (pt0) cc_final: 0.8977 (pt0) REVERT: iA 125 ILE cc_start: 0.9561 (mm) cc_final: 0.9288 (tp) REVERT: t 13 LYS cc_start: 0.9763 (mtpt) cc_final: 0.9188 (mtmm) REVERT: t 20 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8945 (tm-30) REVERT: t 24 GLU cc_start: 0.9463 (tp30) cc_final: 0.8926 (tm-30) REVERT: jA 117 LYS cc_start: 0.9804 (mttm) cc_final: 0.9512 (mmmm) REVERT: jA 119 LEU cc_start: 0.9500 (mt) cc_final: 0.9203 (mt) REVERT: u 15 TYR cc_start: 0.9617 (t80) cc_final: 0.9336 (t80) REVERT: u 19 LEU cc_start: 0.9654 (mm) cc_final: 0.9320 (mm) REVERT: kA 113 LYS cc_start: 0.9648 (mtpp) cc_final: 0.9365 (mtpp) REVERT: kA 117 LYS cc_start: 0.9658 (mmmm) cc_final: 0.9427 (mmmm) REVERT: kA 119 LEU cc_start: 0.9657 (mt) cc_final: 0.9377 (mt) REVERT: v 10 GLU cc_start: 0.9592 (tp30) cc_final: 0.9042 (mm-30) REVERT: lA 106 LYS cc_start: 0.9684 (ptpt) cc_final: 0.9452 (ptpp) REVERT: lA 113 LYS cc_start: 0.9680 (mttt) cc_final: 0.9301 (mtmm) REVERT: lA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9437 (mmmm) REVERT: lA 119 LEU cc_start: 0.9618 (mt) cc_final: 0.9303 (mt) REVERT: lA 127 LYS cc_start: 0.8928 (ptpp) cc_final: 0.8722 (pttm) REVERT: w 10 GLU cc_start: 0.9565 (mm-30) cc_final: 0.8870 (mm-30) REVERT: mA 106 LYS cc_start: 0.9539 (ptpp) cc_final: 0.9235 (ptpp) REVERT: mA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9428 (mmmm) REVERT: x 13 LYS cc_start: 0.9664 (mtpp) cc_final: 0.9077 (mtmm) REVERT: x 24 GLU cc_start: 0.9594 (tp30) cc_final: 0.9150 (tm-30) REVERT: nA 106 LYS cc_start: 0.9638 (ptpt) cc_final: 0.9275 (ptpp) REVERT: nA 110 GLU cc_start: 0.9623 (tt0) cc_final: 0.9246 (mt-10) REVERT: nA 113 LYS cc_start: 0.9693 (mttt) cc_final: 0.9415 (mttp) REVERT: nA 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9332 (mt) REVERT: y 8 ASP cc_start: 0.9755 (m-30) cc_final: 0.9551 (m-30) REVERT: y 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.9192 (tm-30) REVERT: oA 106 LYS cc_start: 0.9531 (ptpp) cc_final: 0.9320 (ptpp) REVERT: oA 113 LYS cc_start: 0.9755 (mttt) cc_final: 0.9500 (mtpp) REVERT: oA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9508 (mmmm) REVERT: z 13 LYS cc_start: 0.9734 (mtpt) cc_final: 0.9465 (mtmm) REVERT: z 19 LEU cc_start: 0.9743 (mm) cc_final: 0.9517 (mm) REVERT: z 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9145 (tm-30) REVERT: z 24 GLU cc_start: 0.9639 (tp30) cc_final: 0.9238 (tm-30) REVERT: pA 110 GLU cc_start: 0.9644 (tt0) cc_final: 0.9352 (mt-10) REVERT: pA 117 LYS cc_start: 0.9748 (mttm) cc_final: 0.9403 (mmmm) REVERT: pA 119 LEU cc_start: 0.9541 (mt) cc_final: 0.9191 (mt) outliers start: 5 outliers final: 4 residues processed: 1427 average time/residue: 0.1591 time to fit residues: 341.0262 Evaluate side-chains 1198 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 4 poor density : 1194 time to evaluate : 0.930 ------------------------------------------------------------------------------- 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: 6.9990 chunk 74 optimal weight: 6.9990 chunk 41 optimal weight: 0.9990 chunk 197 optimal weight: 1.9990 chunk 29 optimal weight: 9.9990 chunk 204 optimal weight: 10.0000 chunk 79 optimal weight: 1.9990 chunk 181 optimal weight: 0.8980 chunk 103 optimal weight: 3.9990 chunk 151 optimal weight: 6.9990 chunk 60 optimal weight: 6.9990 overall best weight: 1.9788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: B 29 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3076 r_free = 0.3076 target = 0.046722 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2737 r_free = 0.2737 target = 0.032620 restraints weight = 103457.937| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2786 r_free = 0.2786 target = 0.034147 restraints weight = 57126.639| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.2817 r_free = 0.2817 target = 0.035179 restraints weight = 38774.358| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.2836 r_free = 0.2836 target = 0.035895 restraints weight = 29756.808| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 20)----------------| | r_work = 0.2848 r_free = 0.2848 target = 0.036358 restraints weight = 24830.109| |-----------------------------------------------------------------------------| r_work (final): 0.2783 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8662 moved from start: 0.5148 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.047 23504 Z= 0.143 Angle : 0.615 5.997 31512 Z= 0.350 Chirality : 0.039 0.151 3848 Planarity : 0.002 0.016 3952 Dihedral : 4.068 49.931 3120 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 9.30 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % Rotamer: Outliers : 0.00 % Allowed : 0.82 % Favored : 99.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 4.29 (0.14), residues: 2808 helix: 2.79 (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 C 15 HIS 0.008 0.001 HISFA 122 Details of bonding type rmsd covalent geometry : bond 0.00320 (23504) covalent geometry : angle 0.61546 (31512) hydrogen bonds : bond 0.03331 ( 2496) hydrogen bonds : angle 4.24256 ( 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 : 0.998 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: A 10 GLU cc_start: 0.9517 (mm-30) cc_final: 0.8590 (mm-30) REVERT: A 13 LYS cc_start: 0.9769 (mtpp) cc_final: 0.9379 (mtmm) REVERT: 0 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9370 (mtpp) REVERT: 0 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9487 (mmmm) REVERT: 0 119 LEU cc_start: 0.9451 (mt) cc_final: 0.9090 (mt) REVERT: 0 120 GLU cc_start: 0.9444 (pt0) cc_final: 0.9149 (pt0) REVERT: 0 125 ILE cc_start: 0.9435 (mm) cc_final: 0.9186 (pt) REVERT: B 13 LYS cc_start: 0.9663 (mtpt) cc_final: 0.9335 (mtmm) REVERT: B 20 GLU cc_start: 0.9456 (tm-30) cc_final: 0.9171 (tm-30) REVERT: B 24 GLU cc_start: 0.9480 (tp30) cc_final: 0.9052 (tm-30) REVERT: 1 113 LYS cc_start: 0.9678 (mtpp) cc_final: 0.9438 (mtpp) REVERT: 1 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9428 (mmmm) REVERT: 1 119 LEU cc_start: 0.9411 (mt) cc_final: 0.9003 (mt) REVERT: C 13 LYS cc_start: 0.9697 (mtpt) cc_final: 0.9413 (mtmm) REVERT: C 24 GLU cc_start: 0.9630 (tp30) cc_final: 0.9360 (tm-30) REVERT: 2 113 LYS cc_start: 0.9717 (mttt) cc_final: 0.9391 (mtmm) REVERT: 2 117 LYS cc_start: 0.9744 (mmtp) cc_final: 0.9479 (mmmm) REVERT: 2 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9250 (mt) REVERT: 2 127 LYS cc_start: 0.8744 (ptpp) cc_final: 0.8536 (pttm) REVERT: D 13 LYS cc_start: 0.9658 (mtpt) cc_final: 0.9298 (mtmm) REVERT: D 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9074 (tm-30) REVERT: D 27 LYS cc_start: 0.9488 (tttt) cc_final: 0.9228 (ptmm) REVERT: 3 113 LYS cc_start: 0.9674 (mtpt) cc_final: 0.9455 (mtpp) REVERT: 3 117 LYS cc_start: 0.9702 (mmtp) cc_final: 0.9454 (mmmm) REVERT: 3 119 LEU cc_start: 0.9465 (mt) cc_final: 0.9202 (mt) REVERT: E 6 LYS cc_start: 0.9577 (mttt) cc_final: 0.9287 (mttt) REVERT: E 13 LYS cc_start: 0.9703 (mtpp) cc_final: 0.9402 (mtmm) REVERT: E 15 TYR cc_start: 0.9604 (t80) cc_final: 0.9397 (t80) REVERT: E 24 GLU cc_start: 0.9551 (tp30) cc_final: 0.9240 (tm-30) REVERT: 4 110 GLU cc_start: 0.9653 (tt0) cc_final: 0.9240 (mt-10) REVERT: 4 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9381 (mtmm) REVERT: 4 117 LYS cc_start: 0.9707 (mmtp) cc_final: 0.9455 (mmmm) REVERT: 4 119 LEU cc_start: 0.9579 (mt) cc_final: 0.9314 (mt) REVERT: F 13 LYS cc_start: 0.9594 (mtpp) cc_final: 0.9247 (mtmm) REVERT: F 19 LEU cc_start: 0.9448 (mm) cc_final: 0.9136 (mm) REVERT: F 24 GLU cc_start: 0.9362 (tm-30) cc_final: 0.8997 (tm-30) REVERT: F 27 LYS cc_start: 0.9373 (tttt) cc_final: 0.8961 (ttpp) REVERT: 5 113 LYS cc_start: 0.9701 (mttt) cc_final: 0.9431 (mtmm) REVERT: 5 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9499 (mmmm) REVERT: G 20 GLU cc_start: 0.9380 (tm-30) cc_final: 0.9117 (tm-30) REVERT: G 24 GLU cc_start: 0.9407 (tp30) cc_final: 0.8956 (tm-30) REVERT: G 26 LEU cc_start: 0.9520 (mm) cc_final: 0.9295 (mm) REVERT: 6 106 LYS cc_start: 0.9477 (ptpp) cc_final: 0.9191 (ptpp) REVERT: 6 117 LYS cc_start: 0.9734 (mmtp) cc_final: 0.9478 (mmmm) REVERT: 6 119 LEU cc_start: 0.9456 (mt) cc_final: 0.9239 (mt) REVERT: 6 120 GLU cc_start: 0.9500 (pm20) cc_final: 0.9221 (pm20) REVERT: H 13 LYS cc_start: 0.9647 (mtpt) cc_final: 0.9392 (mtmm) REVERT: H 24 GLU cc_start: 0.9569 (tp30) cc_final: 0.9120 (tm-30) REVERT: 7 117 LYS cc_start: 0.9783 (mmtp) cc_final: 0.9462 (mmmm) REVERT: 7 119 LEU cc_start: 0.9430 (mt) cc_final: 0.9198 (mt) REVERT: 7 120 GLU cc_start: 0.9508 (pt0) cc_final: 0.9187 (pt0) REVERT: I 6 LYS cc_start: 0.9663 (mttm) cc_final: 0.8969 (mtmm) REVERT: I 10 GLU cc_start: 0.9481 (tp30) cc_final: 0.8978 (mm-30) REVERT: I 20 GLU cc_start: 0.9325 (tm-30) cc_final: 0.8958 (tm-30) REVERT: I 24 GLU cc_start: 0.9484 (tp30) cc_final: 0.8988 (tm-30) REVERT: 8 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9388 (mmmm) REVERT: 8 119 LEU cc_start: 0.9434 (mt) cc_final: 0.9031 (mt) REVERT: 8 120 GLU cc_start: 0.9417 (pm20) cc_final: 0.8923 (pm20) REVERT: J 10 GLU cc_start: 0.9579 (tp30) cc_final: 0.9362 (mm-30) REVERT: J 20 GLU cc_start: 0.9288 (tm-30) cc_final: 0.8962 (tm-30) REVERT: J 24 GLU cc_start: 0.9474 (tp30) cc_final: 0.9029 (tm-30) REVERT: 9 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9415 (mmmm) REVERT: 9 119 LEU cc_start: 0.9429 (mt) cc_final: 0.9080 (mt) REVERT: 9 120 GLU cc_start: 0.9358 (pm20) cc_final: 0.9144 (pm20) REVERT: K 13 LYS cc_start: 0.9628 (mtpt) cc_final: 0.9336 (mtmm) REVERT: K 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.9134 (tm-30) REVERT: K 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.9187 (tm-30) REVERT: AA 106 LYS cc_start: 0.9577 (ptpt) cc_final: 0.9284 (ptpp) REVERT: AA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9259 (mt-10) REVERT: AA 117 LYS cc_start: 0.9818 (mttm) cc_final: 0.9550 (mmmm) REVERT: AA 119 LEU cc_start: 0.9540 (mt) cc_final: 0.9276 (mt) REVERT: AA 120 GLU cc_start: 0.9489 (pt0) cc_final: 0.9241 (pt0) REVERT: L 8 ASP cc_start: 0.9745 (m-30) cc_final: 0.9540 (m-30) REVERT: L 10 GLU cc_start: 0.9592 (tp30) cc_final: 0.9026 (mm-30) REVERT: L 20 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9156 (tm-30) REVERT: L 24 GLU cc_start: 0.9524 (tp30) cc_final: 0.9020 (tm-30) REVERT: L 27 LYS cc_start: 0.9535 (tttt) cc_final: 0.9112 (ptmm) REVERT: BA 117 LYS cc_start: 0.9820 (mttm) cc_final: 0.9535 (mmmm) REVERT: BA 119 LEU cc_start: 0.9323 (mt) cc_final: 0.9024 (mt) REVERT: BA 120 GLU cc_start: 0.9488 (pm20) cc_final: 0.9228 (pm20) REVERT: M 13 LYS cc_start: 0.9671 (mtpp) cc_final: 0.9392 (mtmm) REVERT: M 24 GLU cc_start: 0.9638 (tp30) cc_final: 0.9401 (tm-30) REVERT: CA 113 LYS cc_start: 0.9670 (mttt) cc_final: 0.9337 (mtmm) REVERT: CA 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9499 (mmmm) REVERT: CA 119 LEU cc_start: 0.9535 (mt) cc_final: 0.9285 (mt) REVERT: DA 106 LYS cc_start: 0.9552 (ptmm) cc_final: 0.9241 (ptpp) REVERT: DA 113 LYS cc_start: 0.9613 (mtpp) cc_final: 0.9053 (mtmm) REVERT: DA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9360 (mmmm) REVERT: DA 119 LEU cc_start: 0.9611 (mt) cc_final: 0.9406 (mt) REVERT: DA 120 GLU cc_start: 0.9341 (pt0) cc_final: 0.9060 (pt0) REVERT: DA 125 ILE cc_start: 0.9412 (mm) cc_final: 0.9158 (pt) REVERT: O 8 ASP cc_start: 0.9796 (m-30) cc_final: 0.9563 (m-30) REVERT: O 13 LYS cc_start: 0.9596 (mtpt) cc_final: 0.9285 (mtmm) REVERT: O 26 LEU cc_start: 0.9502 (mm) cc_final: 0.9235 (mm) REVERT: EA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9471 (mtpp) REVERT: EA 117 LYS cc_start: 0.9673 (mmtp) cc_final: 0.9430 (mmmm) REVERT: EA 119 LEU cc_start: 0.9546 (mt) cc_final: 0.9237 (mt) REVERT: P 13 LYS cc_start: 0.9631 (mtpp) cc_final: 0.9246 (mtmm) REVERT: P 19 LEU cc_start: 0.9671 (mm) cc_final: 0.9370 (mm) REVERT: P 24 GLU cc_start: 0.9309 (tm-30) cc_final: 0.8880 (tm-30) REVERT: FA 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9429 (mtmm) REVERT: FA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9551 (mmmm) REVERT: FA 119 LEU cc_start: 0.9472 (mt) cc_final: 0.9139 (mt) REVERT: Q 20 GLU cc_start: 0.9423 (tm-30) cc_final: 0.9172 (tm-30) REVERT: Q 24 GLU cc_start: 0.9429 (tp30) cc_final: 0.8975 (tm-30) REVERT: Q 27 LYS cc_start: 0.9356 (ttpp) cc_final: 0.9124 (ttpt) REVERT: GA 106 LYS cc_start: 0.9447 (ptpp) cc_final: 0.9104 (ptpp) REVERT: GA 113 LYS cc_start: 0.9592 (mttt) cc_final: 0.9379 (mtpp) REVERT: GA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9438 (mmmm) REVERT: GA 119 LEU cc_start: 0.9519 (mt) cc_final: 0.9276 (mt) REVERT: GA 120 GLU cc_start: 0.9335 (pt0) cc_final: 0.9007 (pt0) REVERT: HA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9578 (mmmm) REVERT: HA 119 LEU cc_start: 0.9348 (mt) cc_final: 0.8998 (mt) REVERT: HA 125 ILE cc_start: 0.9417 (mm) cc_final: 0.9146 (pt) REVERT: S 13 LYS cc_start: 0.9655 (mtpt) cc_final: 0.9323 (mtmm) REVERT: IA 106 LYS cc_start: 0.9566 (ptpp) cc_final: 0.9229 (ptpp) REVERT: IA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9464 (mmmm) REVERT: IA 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9122 (mt) REVERT: IA 120 GLU cc_start: 0.9397 (pm20) cc_final: 0.9118 (pm20) REVERT: T 6 LYS cc_start: 0.9644 (mtmt) cc_final: 0.9165 (mtmm) REVERT: T 10 GLU cc_start: 0.9562 (tp30) cc_final: 0.9046 (mm-30) REVERT: T 26 LEU cc_start: 0.9529 (mm) cc_final: 0.9141 (mm) REVERT: JA 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9460 (mtpp) REVERT: JA 117 LYS cc_start: 0.9764 (mmtp) cc_final: 0.9532 (mmmm) REVERT: U 8 ASP cc_start: 0.9759 (m-30) cc_final: 0.9510 (m-30) REVERT: U 13 LYS cc_start: 0.9613 (mtpp) cc_final: 0.9299 (mtmm) REVERT: U 19 LEU cc_start: 0.9645 (mm) cc_final: 0.9276 (mm) REVERT: U 27 LYS cc_start: 0.9558 (tttt) cc_final: 0.9270 (ttpp) REVERT: KA 113 LYS cc_start: 0.9684 (mttt) cc_final: 0.9382 (mtmm) REVERT: KA 117 LYS cc_start: 0.9714 (mmtp) cc_final: 0.9432 (mmmm) REVERT: KA 119 LEU cc_start: 0.9510 (mt) cc_final: 0.9310 (mt) REVERT: V 10 GLU cc_start: 0.9528 (tp30) cc_final: 0.8704 (mm-30) REVERT: V 13 LYS cc_start: 0.9656 (mtpp) cc_final: 0.9312 (mtmm) REVERT: V 15 TYR cc_start: 0.9537 (t80) cc_final: 0.9220 (t80) REVERT: V 24 GLU cc_start: 0.9466 (tp30) cc_final: 0.8970 (tm-30) REVERT: V 27 LYS cc_start: 0.9596 (tttt) cc_final: 0.9339 (ptmm) REVERT: LA 117 LYS cc_start: 0.9677 (mttm) cc_final: 0.9297 (mmmm) REVERT: LA 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9225 (mt) REVERT: W 6 LYS cc_start: 0.9671 (mttm) cc_final: 0.9448 (mtmm) REVERT: W 13 LYS cc_start: 0.9664 (mtpp) cc_final: 0.9383 (mtmm) REVERT: W 24 GLU cc_start: 0.9398 (tp30) cc_final: 0.8946 (tm-30) REVERT: W 27 LYS cc_start: 0.9525 (tttt) cc_final: 0.9308 (ptmm) REVERT: MA 113 LYS cc_start: 0.9544 (mttt) cc_final: 0.9270 (mtmm) REVERT: MA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9355 (mmmm) REVERT: MA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9270 (mt) REVERT: MA 120 GLU cc_start: 0.9333 (pt0) cc_final: 0.8967 (pt0) REVERT: MA 125 ILE cc_start: 0.9524 (mm) cc_final: 0.9315 (pt) REVERT: X 13 LYS cc_start: 0.9589 (mtpp) cc_final: 0.9243 (mtmm) REVERT: X 19 LEU cc_start: 0.9472 (mm) cc_final: 0.9205 (mm) REVERT: X 24 GLU cc_start: 0.9647 (tp30) cc_final: 0.9291 (tm-30) REVERT: X 27 LYS cc_start: 0.9513 (tttt) cc_final: 0.9239 (ptmm) REVERT: NA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9494 (mmmm) REVERT: NA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9174 (mt) REVERT: NA 120 GLU cc_start: 0.9397 (pt0) cc_final: 0.9125 (pt0) REVERT: Y 8 ASP cc_start: 0.9732 (m-30) cc_final: 0.9524 (m-30) REVERT: Y 10 GLU cc_start: 0.9481 (mm-30) cc_final: 0.8943 (mm-30) REVERT: Y 20 GLU cc_start: 0.9334 (tm-30) cc_final: 0.9049 (tm-30) REVERT: Y 24 GLU cc_start: 0.9536 (tp30) cc_final: 0.9098 (tm-30) REVERT: OA 119 LEU cc_start: 0.9450 (mt) cc_final: 0.9099 (mt) REVERT: OA 124 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9335 (mm-30) REVERT: Z 10 GLU cc_start: 0.9505 (tp30) cc_final: 0.8812 (mm-30) REVERT: Z 13 LYS cc_start: 0.9610 (mtpt) cc_final: 0.9343 (mtmm) REVERT: Z 19 LEU cc_start: 0.9634 (mm) cc_final: 0.9407 (mm) REVERT: Z 20 GLU cc_start: 0.9265 (tm-30) cc_final: 0.9026 (tm-30) REVERT: Z 24 GLU cc_start: 0.9564 (tp30) cc_final: 0.9054 (tm-30) REVERT: PA 110 GLU cc_start: 0.9608 (tt0) cc_final: 0.9158 (mt-10) REVERT: PA 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9357 (mtmm) REVERT: PA 117 LYS cc_start: 0.9689 (mmtp) cc_final: 0.9445 (mmmm) REVERT: PA 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9238 (mt) REVERT: a 24 GLU cc_start: 0.9360 (tp30) cc_final: 0.8978 (tm-30) REVERT: a 25 ILE cc_start: 0.9544 (mt) cc_final: 0.9340 (mt) REVERT: a 29 GLN cc_start: 0.8969 (mt0) cc_final: 0.8274 (tp-100) REVERT: QA 117 LYS cc_start: 0.9727 (mttm) cc_final: 0.9404 (mmmm) REVERT: QA 119 LEU cc_start: 0.9444 (mt) cc_final: 0.9001 (mt) REVERT: QA 120 GLU cc_start: 0.9387 (pm20) cc_final: 0.9143 (pm20) REVERT: b 20 GLU cc_start: 0.9378 (tm-30) cc_final: 0.9050 (tm-30) REVERT: b 24 GLU cc_start: 0.9469 (tp30) cc_final: 0.9096 (tm-30) REVERT: RA 106 LYS cc_start: 0.9539 (ptpp) cc_final: 0.9288 (ptpp) REVERT: RA 117 LYS cc_start: 0.9736 (mmmm) cc_final: 0.9456 (mmmm) REVERT: RA 119 LEU cc_start: 0.9436 (mt) cc_final: 0.9143 (mt) REVERT: c 13 LYS cc_start: 0.9656 (mtpp) cc_final: 0.9310 (mtmm) REVERT: c 19 LEU cc_start: 0.9595 (mm) cc_final: 0.9337 (mm) REVERT: c 20 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9142 (tm-30) REVERT: c 24 GLU cc_start: 0.9289 (tm-30) cc_final: 0.8947 (tm-30) REVERT: SA 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9408 (mmmm) REVERT: SA 119 LEU cc_start: 0.9347 (mt) cc_final: 0.9031 (mt) REVERT: SA 124 GLU cc_start: 0.9566 (tm-30) cc_final: 0.9264 (tm-30) REVERT: d 8 ASP cc_start: 0.9717 (m-30) cc_final: 0.9448 (m-30) REVERT: d 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.9001 (tm-30) REVERT: TA 106 LYS cc_start: 0.9444 (ptpp) cc_final: 0.9206 (ptpp) REVERT: TA 113 LYS cc_start: 0.9693 (mttt) cc_final: 0.9440 (mtpp) REVERT: TA 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9363 (mmmm) REVERT: TA 120 GLU cc_start: 0.9373 (pm20) cc_final: 0.9103 (pm20) REVERT: e 10 GLU cc_start: 0.9517 (tp30) cc_final: 0.9295 (mm-30) REVERT: e 19 LEU cc_start: 0.9575 (mm) cc_final: 0.9184 (mm) REVERT: e 24 GLU cc_start: 0.9309 (tm-30) cc_final: 0.8801 (tm-30) REVERT: UA 113 LYS cc_start: 0.9735 (mtpp) cc_final: 0.9325 (mtmm) REVERT: UA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9489 (mmmm) REVERT: UA 119 LEU cc_start: 0.9310 (mt) cc_final: 0.8949 (mt) REVERT: UA 120 GLU cc_start: 0.9357 (pm20) cc_final: 0.9091 (pm20) REVERT: f 6 LYS cc_start: 0.9559 (mttt) cc_final: 0.9025 (mtmt) REVERT: f 10 GLU cc_start: 0.9537 (tp30) cc_final: 0.9025 (mm-30) REVERT: f 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8905 (tm-30) REVERT: VA 113 LYS cc_start: 0.9660 (mttt) cc_final: 0.9300 (mtmm) REVERT: VA 117 LYS cc_start: 0.9766 (mmtp) cc_final: 0.9394 (mmmm) REVERT: g 6 LYS cc_start: 0.9534 (mttt) cc_final: 0.8841 (mtmm) REVERT: g 8 ASP cc_start: 0.9716 (m-30) cc_final: 0.9447 (m-30) REVERT: g 10 GLU cc_start: 0.9474 (tp30) cc_final: 0.8965 (mm-30) REVERT: g 15 TYR cc_start: 0.9562 (t80) cc_final: 0.9361 (t80) REVERT: g 24 GLU cc_start: 0.9376 (tp30) cc_final: 0.9036 (tm-30) REVERT: g 29 GLN cc_start: 0.8596 (mt0) cc_final: 0.8254 (tp-100) REVERT: WA 117 LYS cc_start: 0.9699 (mttm) cc_final: 0.9310 (mmmm) REVERT: WA 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9236 (mt) REVERT: WA 120 GLU cc_start: 0.9374 (pt0) cc_final: 0.8862 (pt0) REVERT: h 13 LYS cc_start: 0.9667 (mtpp) cc_final: 0.9402 (mtmm) REVERT: h 19 LEU cc_start: 0.9633 (mm) cc_final: 0.9408 (mm) REVERT: h 24 GLU cc_start: 0.9635 (tp30) cc_final: 0.9184 (tm-30) REVERT: XA 117 LYS cc_start: 0.9763 (mmtp) cc_final: 0.9377 (mmmm) REVERT: i 6 LYS cc_start: 0.9659 (mtpp) cc_final: 0.9390 (mtmm) REVERT: i 20 GLU cc_start: 0.9421 (tm-30) cc_final: 0.9216 (tm-30) REVERT: i 24 GLU cc_start: 0.9447 (tp30) cc_final: 0.8982 (tm-30) REVERT: YA 118 ILE cc_start: 0.9642 (tt) cc_final: 0.9373 (pt) REVERT: YA 119 LEU cc_start: 0.9609 (mt) cc_final: 0.9304 (mt) REVERT: j 24 GLU cc_start: 0.9532 (tp30) cc_final: 0.9162 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9400 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9565 (mt) cc_final: 0.9260 (mt) REVERT: ZA 120 GLU cc_start: 0.9507 (pt0) cc_final: 0.9127 (pt0) REVERT: k 10 GLU cc_start: 0.9539 (tp30) cc_final: 0.9084 (mm-30) REVERT: k 13 LYS cc_start: 0.9729 (mtpt) cc_final: 0.9386 (mtmm) REVERT: k 17 LYS cc_start: 0.9706 (tttt) cc_final: 0.9467 (tppp) REVERT: k 20 GLU cc_start: 0.9343 (tm-30) cc_final: 0.8953 (tm-30) REVERT: k 24 GLU cc_start: 0.9636 (tp30) cc_final: 0.9265 (tm-30) REVERT: aA 110 GLU cc_start: 0.9623 (tt0) cc_final: 0.9052 (tp30) REVERT: aA 113 LYS cc_start: 0.9728 (mttt) cc_final: 0.9465 (mtpp) REVERT: aA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9547 (mmmm) REVERT: aA 124 GLU cc_start: 0.9602 (mm-30) cc_final: 0.9285 (mm-30) REVERT: aA 127 LYS cc_start: 0.9328 (ptmm) cc_final: 0.9103 (pttp) REVERT: l 13 LYS cc_start: 0.9633 (mtpp) cc_final: 0.9042 (mtmm) REVERT: l 20 GLU cc_start: 0.9043 (tm-30) cc_final: 0.8762 (tm-30) REVERT: bA 117 LYS cc_start: 0.9723 (mmtp) cc_final: 0.9459 (mmmm) REVERT: bA 119 LEU cc_start: 0.9455 (mt) cc_final: 0.9212 (mt) REVERT: m 13 LYS cc_start: 0.9683 (mtpp) cc_final: 0.9344 (mtmm) REVERT: m 19 LEU cc_start: 0.9489 (mm) cc_final: 0.9133 (mm) REVERT: cA 106 LYS cc_start: 0.9471 (ptpp) cc_final: 0.9189 (ptpp) REVERT: cA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9455 (mmmm) REVERT: cA 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9242 (mt) REVERT: cA 120 GLU cc_start: 0.9381 (pt0) cc_final: 0.8973 (pt0) REVERT: cA 125 ILE cc_start: 0.9351 (pt) cc_final: 0.9109 (pt) REVERT: n 24 GLU cc_start: 0.9387 (tm-30) cc_final: 0.8895 (tm-30) REVERT: dA 110 GLU cc_start: 0.9682 (mt-10) cc_final: 0.9409 (mt-10) REVERT: dA 117 LYS cc_start: 0.9766 (mttm) cc_final: 0.9500 (mmmm) REVERT: o 15 TYR cc_start: 0.9616 (t80) cc_final: 0.9286 (t80) REVERT: o 19 LEU cc_start: 0.9418 (mm) cc_final: 0.9015 (mm) REVERT: o 24 GLU cc_start: 0.9485 (tp30) cc_final: 0.9173 (tp30) REVERT: o 27 LYS cc_start: 0.9451 (tttt) cc_final: 0.9142 (ptmm) REVERT: eA 117 LYS cc_start: 0.9655 (mmmm) cc_final: 0.9243 (mmmm) REVERT: eA 119 LEU cc_start: 0.9468 (mt) cc_final: 0.9197 (mt) REVERT: p 24 GLU cc_start: 0.9573 (tp30) cc_final: 0.9337 (tm-30) REVERT: fA 106 LYS cc_start: 0.9546 (ptpt) cc_final: 0.9229 (ptpp) REVERT: fA 110 GLU cc_start: 0.9621 (tt0) cc_final: 0.9193 (mt-10) REVERT: fA 113 LYS cc_start: 0.9583 (mttt) cc_final: 0.9340 (mtmm) REVERT: fA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9529 (mmmm) REVERT: q 8 ASP cc_start: 0.9755 (m-30) cc_final: 0.9498 (m-30) REVERT: q 20 GLU cc_start: 0.9340 (tm-30) cc_final: 0.9077 (tm-30) REVERT: q 24 GLU cc_start: 0.9364 (tp30) cc_final: 0.9077 (tm-30) REVERT: gA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9550 (mmmm) REVERT: gA 119 LEU cc_start: 0.9432 (mt) cc_final: 0.9130 (mt) REVERT: gA 120 GLU cc_start: 0.9331 (pt0) cc_final: 0.9053 (pt0) REVERT: hA 106 LYS cc_start: 0.9293 (ptpp) cc_final: 0.9072 (ptpp) REVERT: hA 113 LYS cc_start: 0.9623 (mttt) cc_final: 0.9254 (mtmm) REVERT: hA 117 LYS cc_start: 0.9681 (mmtp) cc_final: 0.9410 (mmmm) REVERT: hA 119 LEU cc_start: 0.9466 (mt) cc_final: 0.9220 (mt) REVERT: s 20 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8933 (tm-30) REVERT: s 24 GLU cc_start: 0.9559 (tp30) cc_final: 0.9244 (tp30) REVERT: iA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9464 (mmmm) REVERT: iA 119 LEU cc_start: 0.9341 (mt) cc_final: 0.8955 (mt) REVERT: iA 120 GLU cc_start: 0.9332 (pt0) cc_final: 0.9014 (pt0) REVERT: iA 125 ILE cc_start: 0.9548 (mm) cc_final: 0.9270 (tp) REVERT: t 13 LYS cc_start: 0.9747 (mtpt) cc_final: 0.9155 (mtmm) REVERT: t 20 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8971 (tm-30) REVERT: t 24 GLU cc_start: 0.9410 (tp30) cc_final: 0.8862 (tm-30) REVERT: jA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9510 (mmmm) REVERT: jA 119 LEU cc_start: 0.9407 (mt) cc_final: 0.9084 (mt) REVERT: jA 120 GLU cc_start: 0.9458 (pm20) cc_final: 0.9210 (pm20) REVERT: u 15 TYR cc_start: 0.9596 (t80) cc_final: 0.9316 (t80) REVERT: u 19 LEU cc_start: 0.9651 (mm) cc_final: 0.9295 (mm) REVERT: kA 117 LYS cc_start: 0.9655 (mmmm) cc_final: 0.9276 (mmmm) REVERT: kA 119 LEU cc_start: 0.9724 (mt) cc_final: 0.9519 (mt) REVERT: v 6 LYS cc_start: 0.9635 (mttt) cc_final: 0.9234 (mtmm) REVERT: v 10 GLU cc_start: 0.9577 (tp30) cc_final: 0.9023 (mm-30) REVERT: lA 106 LYS cc_start: 0.9660 (ptpt) cc_final: 0.9425 (ptpp) REVERT: lA 113 LYS cc_start: 0.9672 (mttt) cc_final: 0.9366 (mtpp) REVERT: lA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9424 (mmmm) REVERT: lA 119 LEU cc_start: 0.9521 (mt) cc_final: 0.9150 (mt) REVERT: lA 120 GLU cc_start: 0.9446 (pm20) cc_final: 0.9235 (pm20) REVERT: w 10 GLU cc_start: 0.9568 (mm-30) cc_final: 0.9203 (mm-30) REVERT: mA 106 LYS cc_start: 0.9534 (ptpp) cc_final: 0.9215 (ptpp) REVERT: mA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9437 (mmmm) REVERT: x 13 LYS cc_start: 0.9616 (mtpp) cc_final: 0.9056 (mtmm) REVERT: x 24 GLU cc_start: 0.9603 (tp30) cc_final: 0.9119 (tm-30) REVERT: nA 106 LYS cc_start: 0.9632 (ptpt) cc_final: 0.9238 (ptpp) REVERT: nA 110 GLU cc_start: 0.9639 (tt0) cc_final: 0.9113 (mt-10) REVERT: nA 113 LYS cc_start: 0.9669 (mttt) cc_final: 0.9345 (mttp) REVERT: nA 117 LYS cc_start: 0.9747 (mmtp) cc_final: 0.9509 (mmmm) REVERT: nA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9325 (mt) REVERT: y 8 ASP cc_start: 0.9754 (m-30) cc_final: 0.9545 (m-30) REVERT: y 24 GLU cc_start: 0.9500 (tp30) cc_final: 0.9188 (tm-30) REVERT: oA 113 LYS cc_start: 0.9748 (mttt) cc_final: 0.9480 (mtpp) REVERT: oA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9563 (mmmm) REVERT: oA 120 GLU cc_start: 0.9489 (pm20) cc_final: 0.9282 (pm20) REVERT: z 10 GLU cc_start: 0.9563 (tp30) cc_final: 0.8908 (mm-30) REVERT: z 20 GLU cc_start: 0.9310 (tm-30) cc_final: 0.9068 (tm-30) REVERT: z 24 GLU cc_start: 0.9633 (tp30) cc_final: 0.9245 (tm-30) REVERT: pA 110 GLU cc_start: 0.9685 (tt0) cc_final: 0.9347 (mt-10) REVERT: pA 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9420 (mmmm) REVERT: pA 119 LEU cc_start: 0.9392 (mt) cc_final: 0.9075 (mt) REVERT: pA 120 GLU cc_start: 0.9414 (pm20) cc_final: 0.9121 (pm20) outliers start: 0 outliers final: 0 residues processed: 1441 average time/residue: 0.1777 time to fit residues: 383.5680 Evaluate side-chains 1191 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1191 time to evaluate : 0.888 ------------------------------------------------------------------------------- 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: 0.9990 chunk 34 optimal weight: 0.9980 chunk 45 optimal weight: 5.9990 chunk 144 optimal weight: 5.9990 chunk 101 optimal weight: 2.9990 chunk 61 optimal weight: 0.9980 chunk 8 optimal weight: 10.0000 chunk 9 optimal weight: 7.9990 chunk 58 optimal weight: 8.9990 chunk 29 optimal weight: 0.9990 chunk 11 optimal weight: 0.9990 overall best weight: 0.9986 ------------------------------------------------------------------------------- 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** dA 101 GLN gA 101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3043 r_free = 0.3043 target = 0.046701 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2665 r_free = 0.2665 target = 0.031602 restraints weight = 98131.305| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2719 r_free = 0.2719 target = 0.033308 restraints weight = 53999.182| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2756 r_free = 0.2756 target = 0.034512 restraints weight = 36093.480| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 36)----------------| | r_work = 0.2779 r_free = 0.2779 target = 0.035319 restraints weight = 27163.741| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 38)----------------| | r_work = 0.2795 r_free = 0.2795 target = 0.035886 restraints weight = 22273.602| |-----------------------------------------------------------------------------| r_work (final): 0.2773 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8646 moved from start: 0.5402 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.041 23504 Z= 0.138 Angle : 0.641 6.444 31512 Z= 0.356 Chirality : 0.038 0.201 3848 Planarity : 0.002 0.017 3952 Dihedral : 4.181 46.972 3120 Min Nonbonded Distance : 2.368 Molprobity Statistics. All-atom Clashscore : 9.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.04 % Favored : 99.96 % Rotamer: Outliers : 0.05 % Allowed : 0.46 % Favored : 99.50 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 4.04 (0.14), residues: 2808 helix: 2.64 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.041 0.002 TYR d 15 HIS 0.009 0.001 HISFA 122 Details of bonding type rmsd covalent geometry : bond 0.00304 (23504) covalent geometry : angle 0.64128 (31512) hydrogen bonds : bond 0.03262 ( 2496) hydrogen bonds : angle 4.16337 ( 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 1461 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1460 time to evaluate : 0.752 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: 0.9476 (mm-30) cc_final: 0.8548 (mm-30) REVERT: A 13 LYS cc_start: 0.9755 (mtpp) cc_final: 0.9461 (mtmm) REVERT: A 24 GLU cc_start: 0.9619 (tp30) cc_final: 0.9222 (tm-30) REVERT: 0 113 LYS cc_start: 0.9715 (mttt) cc_final: 0.9438 (mtpp) REVERT: 0 117 LYS cc_start: 0.9822 (mttm) cc_final: 0.9502 (mmmm) REVERT: 0 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9153 (mt) REVERT: 0 120 GLU cc_start: 0.9447 (pt0) cc_final: 0.9123 (pt0) REVERT: B 10 GLU cc_start: 0.9558 (tp30) cc_final: 0.8941 (mm-30) REVERT: B 20 GLU cc_start: 0.9441 (tm-30) cc_final: 0.9134 (tm-30) REVERT: B 24 GLU cc_start: 0.9436 (tp30) cc_final: 0.9051 (tm-30) REVERT: B 27 LYS cc_start: 0.9493 (ttpp) cc_final: 0.9271 (ttmm) REVERT: 1 117 LYS cc_start: 0.9703 (mttm) cc_final: 0.9390 (mmmm) REVERT: 1 119 LEU cc_start: 0.9388 (mt) cc_final: 0.9002 (mt) REVERT: C 13 LYS cc_start: 0.9708 (mtpt) cc_final: 0.9421 (mtmm) REVERT: C 24 GLU cc_start: 0.9556 (tp30) cc_final: 0.9316 (tm-30) REVERT: 2 106 LYS cc_start: 0.9514 (ptpp) cc_final: 0.9098 (ptpp) REVERT: 2 113 LYS cc_start: 0.9711 (mttt) cc_final: 0.9410 (mtmm) REVERT: 2 117 LYS cc_start: 0.9773 (mmtp) cc_final: 0.9569 (mmmm) REVERT: 2 119 LEU cc_start: 0.9363 (mt) cc_final: 0.9142 (mt) REVERT: 2 127 LYS cc_start: 0.8748 (ptpp) cc_final: 0.8400 (pttm) REVERT: D 13 LYS cc_start: 0.9652 (mtpt) cc_final: 0.9272 (mtmm) REVERT: D 24 GLU cc_start: 0.9444 (tp30) cc_final: 0.9065 (tm-30) REVERT: D 27 LYS cc_start: 0.9480 (tttt) cc_final: 0.9173 (ptmm) REVERT: 3 113 LYS cc_start: 0.9694 (mtpt) cc_final: 0.9467 (mtpp) REVERT: 3 117 LYS cc_start: 0.9688 (mmtp) cc_final: 0.9447 (mmmm) REVERT: 3 119 LEU cc_start: 0.9507 (mt) cc_final: 0.9208 (mt) REVERT: E 13 LYS cc_start: 0.9694 (mtpp) cc_final: 0.9402 (mtmm) REVERT: E 15 TYR cc_start: 0.9577 (t80) cc_final: 0.9327 (t80) REVERT: E 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9214 (tm-30) REVERT: 4 106 LYS cc_start: 0.9447 (ptpp) cc_final: 0.9204 (ptpp) REVERT: 4 110 GLU cc_start: 0.9651 (tt0) cc_final: 0.9237 (mt-10) REVERT: 4 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9381 (mtmm) REVERT: 4 117 LYS cc_start: 0.9717 (mmtp) cc_final: 0.9454 (mmmm) REVERT: 4 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9254 (mt) REVERT: F 13 LYS cc_start: 0.9530 (mtpp) cc_final: 0.9239 (mtmm) REVERT: F 24 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9016 (tm-30) REVERT: F 27 LYS cc_start: 0.9359 (tttt) cc_final: 0.8988 (ttpp) REVERT: 5 113 LYS cc_start: 0.9705 (mttt) cc_final: 0.9400 (mtmm) REVERT: 5 117 LYS cc_start: 0.9743 (mttm) cc_final: 0.9527 (mmmm) REVERT: 5 119 LEU cc_start: 0.9404 (mt) cc_final: 0.9049 (mt) REVERT: G 20 GLU cc_start: 0.9321 (tm-30) cc_final: 0.9061 (tm-30) REVERT: G 24 GLU cc_start: 0.9381 (tp30) cc_final: 0.8963 (tm-30) REVERT: G 26 LEU cc_start: 0.9511 (mm) cc_final: 0.9309 (mm) REVERT: 6 117 LYS cc_start: 0.9721 (mmtp) cc_final: 0.9408 (mmmm) REVERT: 6 119 LEU cc_start: 0.9315 (mt) cc_final: 0.9040 (mt) REVERT: H 13 LYS cc_start: 0.9636 (mtpt) cc_final: 0.9390 (mtmm) REVERT: H 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.9039 (tm-30) REVERT: 7 117 LYS cc_start: 0.9805 (mmtp) cc_final: 0.9348 (mmmm) REVERT: 7 119 LEU cc_start: 0.9424 (mt) cc_final: 0.9151 (mt) REVERT: 7 120 GLU cc_start: 0.9471 (pt0) cc_final: 0.9195 (pp20) REVERT: I 10 GLU cc_start: 0.9449 (tp30) cc_final: 0.8941 (mm-30) REVERT: I 20 GLU cc_start: 0.9321 (tm-30) cc_final: 0.8955 (tm-30) REVERT: I 24 GLU cc_start: 0.9415 (tp30) cc_final: 0.8985 (tm-30) REVERT: 8 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9341 (mmmm) REVERT: 8 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9029 (mt) REVERT: 8 125 ILE cc_start: 0.9556 (mm) cc_final: 0.9309 (mm) REVERT: J 10 GLU cc_start: 0.9544 (tp30) cc_final: 0.9317 (mm-30) REVERT: J 20 GLU cc_start: 0.9291 (tm-30) cc_final: 0.8980 (tm-30) REVERT: J 24 GLU cc_start: 0.9438 (tp30) cc_final: 0.9012 (tm-30) REVERT: 9 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9376 (mmmm) REVERT: 9 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9005 (mt) REVERT: 9 120 GLU cc_start: 0.9346 (pm20) cc_final: 0.9141 (pm20) REVERT: K 13 LYS cc_start: 0.9638 (mtpt) cc_final: 0.9344 (mtmm) REVERT: K 19 LEU cc_start: 0.9549 (mm) cc_final: 0.9272 (mm) REVERT: K 20 GLU cc_start: 0.9330 (tm-30) cc_final: 0.9110 (tm-30) REVERT: K 24 GLU cc_start: 0.9389 (tp30) cc_final: 0.9032 (tm-30) REVERT: AA 106 LYS cc_start: 0.9559 (ptpt) cc_final: 0.9294 (ptpp) REVERT: AA 110 GLU cc_start: 0.9633 (tt0) cc_final: 0.9230 (mt-10) REVERT: AA 117 LYS cc_start: 0.9825 (mttm) cc_final: 0.9473 (mmmm) REVERT: AA 120 GLU cc_start: 0.9508 (pt0) cc_final: 0.9140 (pt0) REVERT: L 10 GLU cc_start: 0.9585 (tp30) cc_final: 0.9007 (mm-30) REVERT: L 20 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9190 (tm-30) REVERT: L 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.9021 (tm-30) REVERT: L 27 LYS cc_start: 0.9523 (tttt) cc_final: 0.9107 (ptmm) REVERT: BA 117 LYS cc_start: 0.9836 (mttm) cc_final: 0.9514 (mmmm) REVERT: BA 119 LEU cc_start: 0.9344 (mt) cc_final: 0.9094 (mt) REVERT: M 13 LYS cc_start: 0.9659 (mtpp) cc_final: 0.9393 (mtmm) REVERT: M 24 GLU cc_start: 0.9612 (tp30) cc_final: 0.9358 (tm-30) REVERT: CA 113 LYS cc_start: 0.9663 (mttt) cc_final: 0.9345 (mtmm) REVERT: CA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9488 (mmmm) REVERT: CA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9277 (mt) REVERT: N 10 GLU cc_start: 0.9494 (tp30) cc_final: 0.8688 (mm-30) REVERT: N 13 LYS cc_start: 0.9675 (mtpp) cc_final: 0.9146 (mtmm) REVERT: DA 106 LYS cc_start: 0.9541 (ptmm) cc_final: 0.9219 (ptpp) REVERT: DA 113 LYS cc_start: 0.9624 (mtpp) cc_final: 0.9048 (mtmm) REVERT: DA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9332 (mmmm) REVERT: DA 120 GLU cc_start: 0.9316 (pt0) cc_final: 0.9024 (pt0) REVERT: O 6 LYS cc_start: 0.9586 (mttm) cc_final: 0.9340 (mtmm) REVERT: O 13 LYS cc_start: 0.9593 (mtpt) cc_final: 0.9259 (mtmm) REVERT: O 24 GLU cc_start: 0.9555 (tp30) cc_final: 0.9027 (tm-30) REVERT: O 26 LEU cc_start: 0.9472 (mm) cc_final: 0.9246 (mm) REVERT: EA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9395 (mtmm) REVERT: EA 117 LYS cc_start: 0.9661 (mmtp) cc_final: 0.9438 (mmmm) REVERT: EA 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9208 (mt) REVERT: P 13 LYS cc_start: 0.9614 (mtpp) cc_final: 0.9211 (mtmm) REVERT: P 19 LEU cc_start: 0.9651 (mm) cc_final: 0.9387 (mm) REVERT: P 24 GLU cc_start: 0.9319 (tm-30) cc_final: 0.8860 (tm-30) REVERT: FA 110 GLU cc_start: 0.9702 (mt-10) cc_final: 0.9417 (mt-10) REVERT: FA 113 LYS cc_start: 0.9701 (mttt) cc_final: 0.9397 (mtmm) REVERT: FA 119 LEU cc_start: 0.9466 (mt) cc_final: 0.9180 (mt) REVERT: FA 120 GLU cc_start: 0.9562 (pm20) cc_final: 0.9333 (pm20) REVERT: FA 127 LYS cc_start: 0.9360 (ptmm) cc_final: 0.9135 (pttm) REVERT: Q 10 GLU cc_start: 0.9382 (tp30) cc_final: 0.8963 (mm-30) REVERT: Q 20 GLU cc_start: 0.9391 (tm-30) cc_final: 0.9129 (tm-30) REVERT: Q 24 GLU cc_start: 0.9406 (tp30) cc_final: 0.8947 (tm-30) REVERT: Q 27 LYS cc_start: 0.9346 (ttpp) cc_final: 0.9116 (ttmm) REVERT: GA 106 LYS cc_start: 0.9435 (ptpp) cc_final: 0.9076 (ptpp) REVERT: GA 113 LYS cc_start: 0.9603 (mttt) cc_final: 0.9388 (mtpp) REVERT: GA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9434 (mmmm) REVERT: GA 120 GLU cc_start: 0.9347 (pt0) cc_final: 0.9019 (pt0) REVERT: HA 106 LYS cc_start: 0.9450 (ptpp) cc_final: 0.9152 (ptpp) REVERT: HA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9499 (mmmm) REVERT: HA 119 LEU cc_start: 0.9298 (mt) cc_final: 0.9024 (mt) REVERT: S 13 LYS cc_start: 0.9651 (mtpt) cc_final: 0.9320 (mtmm) REVERT: IA 106 LYS cc_start: 0.9530 (ptpp) cc_final: 0.9211 (ptpp) REVERT: IA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9454 (mmmm) REVERT: IA 119 LEU cc_start: 0.9459 (mt) cc_final: 0.9105 (mt) REVERT: T 6 LYS cc_start: 0.9661 (mtmt) cc_final: 0.9170 (mtmm) REVERT: T 10 GLU cc_start: 0.9559 (tp30) cc_final: 0.8992 (mm-30) REVERT: T 26 LEU cc_start: 0.9421 (mm) cc_final: 0.9029 (mm) REVERT: JA 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9478 (mtpp) REVERT: JA 117 LYS cc_start: 0.9770 (mmtp) cc_final: 0.9532 (mmmm) REVERT: U 8 ASP cc_start: 0.9753 (m-30) cc_final: 0.9541 (m-30) REVERT: U 13 LYS cc_start: 0.9611 (mtpp) cc_final: 0.9300 (mtmm) REVERT: U 19 LEU cc_start: 0.9634 (mm) cc_final: 0.9237 (mm) REVERT: U 27 LYS cc_start: 0.9505 (tttt) cc_final: 0.9296 (ttpp) REVERT: KA 110 GLU cc_start: 0.9699 (mt-10) cc_final: 0.9494 (mt-10) REVERT: KA 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9397 (mtmm) REVERT: KA 117 LYS cc_start: 0.9698 (mmtp) cc_final: 0.9425 (mmmm) REVERT: KA 119 LEU cc_start: 0.9493 (mt) cc_final: 0.9167 (mt) REVERT: V 6 LYS cc_start: 0.9642 (mttt) cc_final: 0.8983 (mtmm) REVERT: V 10 GLU cc_start: 0.9519 (tp30) cc_final: 0.8698 (mm-30) REVERT: V 13 LYS cc_start: 0.9656 (mtpp) cc_final: 0.9322 (mtmm) REVERT: V 15 TYR cc_start: 0.9503 (t80) cc_final: 0.9179 (t80) REVERT: V 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.8965 (tm-30) REVERT: V 27 LYS cc_start: 0.9477 (tttt) cc_final: 0.9204 (ptmm) REVERT: LA 110 GLU cc_start: 0.9224 (mp0) cc_final: 0.8860 (mp0) REVERT: LA 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9182 (mt) REVERT: W 6 LYS cc_start: 0.9668 (mttm) cc_final: 0.9459 (mtmm) REVERT: W 13 LYS cc_start: 0.9659 (mtpp) cc_final: 0.9393 (mtmm) REVERT: W 24 GLU cc_start: 0.9337 (tp30) cc_final: 0.8883 (tm-30) REVERT: MA 113 LYS cc_start: 0.9554 (mttt) cc_final: 0.9257 (mtmm) REVERT: MA 117 LYS cc_start: 0.9726 (mttm) cc_final: 0.9360 (mmmm) REVERT: MA 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9252 (mt) REVERT: MA 120 GLU cc_start: 0.9353 (pt0) cc_final: 0.8969 (pt0) REVERT: X 13 LYS cc_start: 0.9572 (mtpp) cc_final: 0.9227 (mtmm) REVERT: X 19 LEU cc_start: 0.9514 (mm) cc_final: 0.9257 (mm) REVERT: X 24 GLU cc_start: 0.9648 (tp30) cc_final: 0.9319 (tm-30) REVERT: NA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9475 (mmmm) REVERT: NA 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9223 (mt) REVERT: NA 120 GLU cc_start: 0.9372 (pt0) cc_final: 0.9109 (pt0) REVERT: Y 8 ASP cc_start: 0.9715 (m-30) cc_final: 0.9505 (m-30) REVERT: Y 10 GLU cc_start: 0.9459 (mm-30) cc_final: 0.8715 (mm-30) REVERT: Y 13 LYS cc_start: 0.9664 (mtpp) cc_final: 0.9357 (mtmm) REVERT: Y 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.9096 (tm-30) REVERT: Y 24 GLU cc_start: 0.9529 (tp30) cc_final: 0.9106 (tm-30) REVERT: OA 119 LEU cc_start: 0.9453 (mt) cc_final: 0.9122 (mt) REVERT: Z 10 GLU cc_start: 0.9503 (tp30) cc_final: 0.8814 (mm-30) REVERT: Z 13 LYS cc_start: 0.9609 (mtpt) cc_final: 0.9325 (mtmm) REVERT: Z 19 LEU cc_start: 0.9596 (mm) cc_final: 0.9304 (mm) REVERT: Z 20 GLU cc_start: 0.9224 (tm-30) cc_final: 0.8997 (tm-30) REVERT: Z 24 GLU cc_start: 0.9581 (tp30) cc_final: 0.9177 (tm-30) REVERT: PA 106 LYS cc_start: 0.9587 (ptpt) cc_final: 0.9270 (ptpp) REVERT: PA 110 GLU cc_start: 0.9591 (tt0) cc_final: 0.9271 (mt-10) REVERT: PA 113 LYS cc_start: 0.9737 (mttt) cc_final: 0.9359 (mtmm) REVERT: PA 117 LYS cc_start: 0.9683 (mmtp) cc_final: 0.9437 (mmmm) REVERT: PA 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9241 (mt) REVERT: a 24 GLU cc_start: 0.9306 (tp30) cc_final: 0.8995 (tm-30) REVERT: QA 106 LYS cc_start: 0.9539 (ptpp) cc_final: 0.9268 (ptpp) REVERT: QA 117 LYS cc_start: 0.9717 (mttm) cc_final: 0.9377 (mmmm) REVERT: QA 119 LEU cc_start: 0.9358 (mt) cc_final: 0.8962 (mt) REVERT: QA 120 GLU cc_start: 0.9380 (pm20) cc_final: 0.9103 (pm20) REVERT: b 13 LYS cc_start: 0.9674 (mtpp) cc_final: 0.9469 (mtpp) REVERT: b 20 GLU cc_start: 0.9362 (tm-30) cc_final: 0.9045 (tm-30) REVERT: b 24 GLU cc_start: 0.9453 (tp30) cc_final: 0.9083 (tm-30) REVERT: RA 106 LYS cc_start: 0.9536 (ptpp) cc_final: 0.9259 (ptpp) REVERT: RA 117 LYS cc_start: 0.9746 (mmmm) cc_final: 0.9460 (mmmm) REVERT: RA 119 LEU cc_start: 0.9388 (mt) cc_final: 0.9076 (mt) REVERT: c 13 LYS cc_start: 0.9679 (mtpp) cc_final: 0.9315 (mtmm) REVERT: c 19 LEU cc_start: 0.9575 (mm) cc_final: 0.9278 (mm) REVERT: c 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9115 (tm-30) REVERT: c 24 GLU cc_start: 0.9330 (tm-30) cc_final: 0.8956 (tm-30) REVERT: SA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9403 (mmmm) REVERT: SA 119 LEU cc_start: 0.9318 (mt) cc_final: 0.9021 (mt) REVERT: d 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9039 (tm-30) REVERT: TA 106 LYS cc_start: 0.9360 (ptpp) cc_final: 0.9156 (ptpp) REVERT: TA 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9434 (mtpp) REVERT: TA 117 LYS cc_start: 0.9726 (mttm) cc_final: 0.9384 (mmmm) REVERT: TA 119 LEU cc_start: 0.9531 (mt) cc_final: 0.9136 (mt) REVERT: e 8 ASP cc_start: 0.9718 (m-30) cc_final: 0.9472 (m-30) REVERT: e 10 GLU cc_start: 0.9506 (tp30) cc_final: 0.9284 (mm-30) REVERT: e 19 LEU cc_start: 0.9579 (mm) cc_final: 0.9194 (mm) REVERT: e 24 GLU cc_start: 0.9308 (tm-30) cc_final: 0.8803 (tm-30) REVERT: UA 113 LYS cc_start: 0.9737 (mtpp) cc_final: 0.9389 (mtmm) REVERT: UA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9500 (mmmm) REVERT: UA 119 LEU cc_start: 0.9346 (mt) cc_final: 0.8992 (mt) REVERT: VA 113 LYS cc_start: 0.9650 (mttt) cc_final: 0.9325 (mtmm) REVERT: VA 117 LYS cc_start: 0.9684 (mmtp) cc_final: 0.9385 (mmmm) REVERT: VA 119 LEU cc_start: 0.9634 (mt) cc_final: 0.9417 (mt) REVERT: g 6 LYS cc_start: 0.9528 (mttt) cc_final: 0.8825 (mtmm) REVERT: g 8 ASP cc_start: 0.9714 (m-30) cc_final: 0.9446 (m-30) REVERT: g 10 GLU cc_start: 0.9471 (tp30) cc_final: 0.8929 (mm-30) REVERT: g 15 TYR cc_start: 0.9534 (t80) cc_final: 0.9266 (t80) REVERT: g 24 GLU cc_start: 0.9341 (tp30) cc_final: 0.9089 (tm-30) REVERT: WA 106 LYS cc_start: 0.9630 (ptpt) cc_final: 0.9383 (ptpp) REVERT: WA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9363 (mmmm) REVERT: WA 119 LEU cc_start: 0.9402 (mt) cc_final: 0.9113 (mt) REVERT: WA 120 GLU cc_start: 0.9387 (pt0) cc_final: 0.8966 (pt0) REVERT: WA 124 GLU cc_start: 0.9622 (mm-30) cc_final: 0.9403 (mm-30) REVERT: h 13 LYS cc_start: 0.9666 (mtpp) cc_final: 0.9394 (mtmm) REVERT: h 19 LEU cc_start: 0.9596 (mm) cc_final: 0.9385 (mm) REVERT: h 24 GLU cc_start: 0.9605 (tp30) cc_final: 0.9203 (tm-30) REVERT: XA 119 LEU cc_start: 0.9305 (mt) cc_final: 0.8945 (mt) REVERT: XA 120 GLU cc_start: 0.9411 (pm20) cc_final: 0.9183 (pm20) REVERT: i 24 GLU cc_start: 0.9436 (tp30) cc_final: 0.9008 (tm-30) REVERT: YA 119 LEU cc_start: 0.9575 (mt) cc_final: 0.9242 (mt) REVERT: j 19 LEU cc_start: 0.9613 (mm) cc_final: 0.9401 (mm) REVERT: j 24 GLU cc_start: 0.9537 (tp30) cc_final: 0.9190 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9404 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9524 (mt) cc_final: 0.9221 (mt) REVERT: ZA 120 GLU cc_start: 0.9484 (pt0) cc_final: 0.9087 (pt0) REVERT: k 10 GLU cc_start: 0.9522 (tp30) cc_final: 0.9084 (mm-30) REVERT: k 13 LYS cc_start: 0.9742 (mtpt) cc_final: 0.9383 (mtmm) REVERT: k 17 LYS cc_start: 0.9706 (tttt) cc_final: 0.9462 (tppp) REVERT: k 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.8953 (tm-30) REVERT: k 24 GLU cc_start: 0.9627 (tp30) cc_final: 0.9261 (tm-30) REVERT: aA 110 GLU cc_start: 0.9614 (tt0) cc_final: 0.9047 (tp30) REVERT: aA 113 LYS cc_start: 0.9718 (mttt) cc_final: 0.9459 (mtpp) REVERT: aA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9540 (mmmm) REVERT: aA 120 GLU cc_start: 0.9365 (pm20) cc_final: 0.9160 (pm20) REVERT: aA 124 GLU cc_start: 0.9590 (mm-30) cc_final: 0.9301 (mm-30) REVERT: l 10 GLU cc_start: 0.9508 (tp30) cc_final: 0.8991 (mm-30) REVERT: l 13 LYS cc_start: 0.9632 (mtpp) cc_final: 0.9329 (mtmm) REVERT: l 20 GLU cc_start: 0.9033 (tm-30) cc_final: 0.8744 (tm-30) REVERT: bA 117 LYS cc_start: 0.9725 (mmtp) cc_final: 0.9459 (mmmm) REVERT: bA 119 LEU cc_start: 0.9444 (mt) cc_final: 0.9101 (mt) REVERT: m 13 LYS cc_start: 0.9645 (mtpp) cc_final: 0.9318 (mtmm) REVERT: m 19 LEU cc_start: 0.9356 (mm) cc_final: 0.8927 (mm) REVERT: m 24 GLU cc_start: 0.9099 (tm-30) cc_final: 0.8715 (tm-30) REVERT: cA 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9449 (mmmm) REVERT: cA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9210 (mt) REVERT: cA 120 GLU cc_start: 0.9394 (pt0) cc_final: 0.9171 (pt0) REVERT: n 15 TYR cc_start: 0.9444 (t80) cc_final: 0.9230 (t80) REVERT: n 24 GLU cc_start: 0.9348 (tm-30) cc_final: 0.8868 (tm-30) REVERT: dA 110 GLU cc_start: 0.9669 (mt-10) cc_final: 0.9331 (mt-10) REVERT: dA 117 LYS cc_start: 0.9857 (mttm) cc_final: 0.9452 (mmmm) REVERT: o 10 GLU cc_start: 0.9518 (mm-30) cc_final: 0.8758 (mm-30) REVERT: o 15 TYR cc_start: 0.9590 (t80) cc_final: 0.9307 (t80) REVERT: o 24 GLU cc_start: 0.9440 (tp30) cc_final: 0.9062 (tm-30) REVERT: eA 117 LYS cc_start: 0.9640 (mmmm) cc_final: 0.9233 (mmmm) REVERT: eA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9143 (mt) REVERT: p 24 GLU cc_start: 0.9545 (tp30) cc_final: 0.9287 (tm-30) REVERT: fA 113 LYS cc_start: 0.9575 (mttt) cc_final: 0.9343 (mtmm) REVERT: fA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9523 (mmmm) REVERT: fA 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9301 (mt) REVERT: q 20 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8994 (tm-30) REVERT: q 24 GLU cc_start: 0.9297 (tp30) cc_final: 0.8901 (tm-30) REVERT: gA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9532 (mmmm) REVERT: gA 119 LEU cc_start: 0.9447 (mt) cc_final: 0.9106 (mt) REVERT: gA 120 GLU cc_start: 0.9337 (pt0) cc_final: 0.9034 (pt0) REVERT: hA 117 LYS cc_start: 0.9671 (mmtp) cc_final: 0.9412 (mmmm) REVERT: hA 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9215 (mt) REVERT: s 19 LEU cc_start: 0.9587 (mm) cc_final: 0.9303 (mm) REVERT: s 20 GLU cc_start: 0.9292 (tm-30) cc_final: 0.9016 (tm-30) REVERT: s 24 GLU cc_start: 0.9519 (tp30) cc_final: 0.9161 (tp30) REVERT: iA 117 LYS cc_start: 0.9795 (mttm) cc_final: 0.9480 (mmmm) REVERT: iA 119 LEU cc_start: 0.9274 (mt) cc_final: 0.8978 (mt) REVERT: iA 120 GLU cc_start: 0.9341 (pt0) cc_final: 0.8890 (pt0) REVERT: iA 125 ILE cc_start: 0.9536 (mm) cc_final: 0.9299 (pt) REVERT: t 13 LYS cc_start: 0.9748 (mtpt) cc_final: 0.9154 (mtmm) REVERT: t 20 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8965 (tm-30) REVERT: t 24 GLU cc_start: 0.9451 (tp30) cc_final: 0.8895 (tm-30) REVERT: jA 106 LYS cc_start: 0.9573 (ptpp) cc_final: 0.9247 (ptpp) REVERT: jA 110 GLU cc_start: 0.9720 (tt0) cc_final: 0.9271 (mt-10) REVERT: jA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9498 (mmmm) REVERT: jA 119 LEU cc_start: 0.9364 (mt) cc_final: 0.9147 (mt) REVERT: u 13 LYS cc_start: 0.9622 (mtpp) cc_final: 0.9216 (mtmm) REVERT: u 19 LEU cc_start: 0.9644 (mm) cc_final: 0.9352 (mm) REVERT: kA 117 LYS cc_start: 0.9639 (mmmm) cc_final: 0.9261 (mmmm) REVERT: v 10 GLU cc_start: 0.9574 (tp30) cc_final: 0.8984 (mm-30) REVERT: lA 106 LYS cc_start: 0.9657 (ptpt) cc_final: 0.9415 (ptpp) REVERT: lA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9345 (mtpp) REVERT: lA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9474 (mmmm) REVERT: lA 119 LEU cc_start: 0.9507 (mt) cc_final: 0.9118 (mt) REVERT: w 10 GLU cc_start: 0.9572 (mm-30) cc_final: 0.8764 (mm-30) REVERT: w 13 LYS cc_start: 0.9686 (mtpp) cc_final: 0.9135 (mtmm) REVERT: mA 106 LYS cc_start: 0.9529 (ptpp) cc_final: 0.9222 (ptpp) REVERT: mA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9455 (mmmm) REVERT: x 19 LEU cc_start: 0.9707 (mm) cc_final: 0.9495 (mm) REVERT: x 24 GLU cc_start: 0.9560 (tp30) cc_final: 0.9068 (tm-30) REVERT: nA 106 LYS cc_start: 0.9632 (ptpt) cc_final: 0.9248 (ptpp) REVERT: nA 110 GLU cc_start: 0.9646 (tt0) cc_final: 0.9240 (mt-10) REVERT: nA 113 LYS cc_start: 0.9670 (mttt) cc_final: 0.9369 (mtmm) REVERT: nA 117 LYS cc_start: 0.9741 (mmtp) cc_final: 0.9523 (mmmm) REVERT: y 13 LYS cc_start: 0.9710 (mtpp) cc_final: 0.9194 (mtmm) REVERT: y 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9224 (tm-30) REVERT: oA 113 LYS cc_start: 0.9738 (mttt) cc_final: 0.9481 (mtpp) REVERT: oA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9535 (mmmm) REVERT: z 10 GLU cc_start: 0.9518 (tp30) cc_final: 0.8676 (mm-30) REVERT: z 13 LYS cc_start: 0.9720 (mtpp) cc_final: 0.9411 (mtmm) REVERT: z 20 GLU cc_start: 0.9330 (tm-30) cc_final: 0.9083 (tm-30) REVERT: z 24 GLU cc_start: 0.9564 (tp30) cc_final: 0.9261 (tm-30) REVERT: pA 110 GLU cc_start: 0.9663 (tt0) cc_final: 0.9333 (mt-10) REVERT: pA 117 LYS cc_start: 0.9740 (mttm) cc_final: 0.9388 (mmmm) REVERT: pA 119 LEU cc_start: 0.9369 (mt) cc_final: 0.9015 (mt) REVERT: pA 120 GLU cc_start: 0.9376 (pm20) cc_final: 0.9051 (pm20) outliers start: 1 outliers final: 0 residues processed: 1461 average time/residue: 0.1633 time to fit residues: 358.0507 Evaluate side-chains 1202 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1202 time to evaluate : 0.992 ------------------------------------------------------------------------------- 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: 9.9990 chunk 139 optimal weight: 5.9990 chunk 71 optimal weight: 0.6980 chunk 33 optimal weight: 0.9980 chunk 80 optimal weight: 5.9990 chunk 177 optimal weight: 2.9990 chunk 131 optimal weight: 10.0000 chunk 170 optimal weight: 5.9990 chunk 77 optimal weight: 4.9990 chunk 185 optimal weight: 7.9990 overall best weight: 2.9386 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 101 GLN E 22 HIS ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3012 r_free = 0.3012 target = 0.045205 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.2584 r_free = 0.2584 target = 0.029179 restraints weight = 104154.659| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2638 r_free = 0.2638 target = 0.030725 restraints weight = 58878.407| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.2674 r_free = 0.2674 target = 0.031784 restraints weight = 40523.385| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 26)----------------| | r_work = 0.2697 r_free = 0.2697 target = 0.032511 restraints weight = 31438.861| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 24)----------------| | r_work = 0.2712 r_free = 0.2712 target = 0.032989 restraints weight = 26440.666| |-----------------------------------------------------------------------------| r_work (final): 0.2707 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8683 moved from start: 0.5562 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.056 23504 Z= 0.175 Angle : 0.706 7.606 31512 Z= 0.405 Chirality : 0.041 0.163 3848 Planarity : 0.002 0.016 3952 Dihedral : 4.596 57.414 3120 Min Nonbonded Distance : 2.335 Molprobity Statistics. All-atom Clashscore : 13.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % Rotamer: Outliers : 0.00 % Allowed : 0.82 % Favored : 99.18 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 3.62 (0.14), residues: 2808 helix: 2.38 (0.09), 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 T 15 HIS 0.007 0.002 HISFA 122 Details of bonding type rmsd covalent geometry : bond 0.00384 (23504) covalent geometry : angle 0.70622 (31512) hydrogen bonds : bond 0.03547 ( 2496) hydrogen bonds : angle 4.50778 ( 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 1426 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1426 time to evaluate : 0.910 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.9687 (tp30) cc_final: 0.9344 (tm-30) REVERT: 0 113 LYS cc_start: 0.9718 (mttt) cc_final: 0.9402 (mtpp) REVERT: 0 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9506 (mmmm) REVERT: 0 119 LEU cc_start: 0.9524 (mt) cc_final: 0.9240 (mt) REVERT: 0 120 GLU cc_start: 0.9419 (pt0) cc_final: 0.9159 (pt0) REVERT: B 8 ASP cc_start: 0.9748 (m-30) cc_final: 0.9512 (m-30) REVERT: B 13 LYS cc_start: 0.9668 (mtpp) cc_final: 0.9315 (mtmm) REVERT: B 20 GLU cc_start: 0.9463 (tm-30) cc_final: 0.9150 (tm-30) REVERT: B 24 GLU cc_start: 0.9476 (tp30) cc_final: 0.9048 (tm-30) REVERT: 1 113 LYS cc_start: 0.9676 (mtpp) cc_final: 0.9431 (mtpp) REVERT: 1 117 LYS cc_start: 0.9698 (mttm) cc_final: 0.9438 (mmmm) REVERT: 1 119 LEU cc_start: 0.9377 (mt) cc_final: 0.8979 (mt) REVERT: 1 120 GLU cc_start: 0.9413 (pm20) cc_final: 0.9200 (pm20) REVERT: C 13 LYS cc_start: 0.9703 (mtpt) cc_final: 0.9418 (mtmm) REVERT: C 24 GLU cc_start: 0.9611 (tp30) cc_final: 0.9396 (tm-30) REVERT: 2 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9410 (mtmm) REVERT: 2 119 LEU cc_start: 0.9425 (mt) cc_final: 0.9146 (mt) REVERT: D 13 LYS cc_start: 0.9670 (mtpt) cc_final: 0.9295 (mtmm) REVERT: D 24 GLU cc_start: 0.9488 (tp30) cc_final: 0.9099 (tm-30) REVERT: D 27 LYS cc_start: 0.9518 (tttt) cc_final: 0.9285 (ptmm) REVERT: 3 113 LYS cc_start: 0.9675 (mtpt) cc_final: 0.9443 (mtpp) REVERT: 3 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9166 (mt) REVERT: 3 120 GLU cc_start: 0.9522 (pm20) cc_final: 0.9284 (pm20) REVERT: E 13 LYS cc_start: 0.9716 (mtpp) cc_final: 0.9395 (mtmm) REVERT: E 15 TYR cc_start: 0.9612 (t80) cc_final: 0.9307 (t80) REVERT: E 24 GLU cc_start: 0.9569 (tp30) cc_final: 0.9271 (tm-30) REVERT: 4 113 LYS cc_start: 0.9672 (mttt) cc_final: 0.9340 (mtmm) REVERT: 4 117 LYS cc_start: 0.9712 (mmtp) cc_final: 0.9458 (mmmm) REVERT: 4 124 GLU cc_start: 0.9268 (pp20) cc_final: 0.8868 (pp20) REVERT: F 13 LYS cc_start: 0.9583 (mtpp) cc_final: 0.9280 (mtmm) REVERT: F 19 LEU cc_start: 0.9430 (mm) cc_final: 0.9127 (mm) REVERT: F 24 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9167 (tm-30) REVERT: F 27 LYS cc_start: 0.9396 (tttt) cc_final: 0.9188 (ttpp) REVERT: 5 106 LYS cc_start: 0.9362 (ptpp) cc_final: 0.9155 (ptpp) REVERT: 5 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9449 (mtmm) REVERT: 5 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9491 (mmmm) REVERT: 5 119 LEU cc_start: 0.9411 (mt) cc_final: 0.9094 (mt) REVERT: G 20 GLU cc_start: 0.9388 (tm-30) cc_final: 0.9121 (tm-30) REVERT: G 24 GLU cc_start: 0.9401 (tp30) cc_final: 0.8950 (tm-30) REVERT: G 26 LEU cc_start: 0.9547 (mm) cc_final: 0.9339 (mm) REVERT: 6 117 LYS cc_start: 0.9729 (mmtp) cc_final: 0.9486 (mmmm) REVERT: 6 119 LEU cc_start: 0.9358 (mt) cc_final: 0.9023 (mt) REVERT: H 13 LYS cc_start: 0.9644 (mtpt) cc_final: 0.9392 (mtmm) REVERT: 7 110 GLU cc_start: 0.9672 (tt0) cc_final: 0.9306 (mt-10) REVERT: 7 117 LYS cc_start: 0.9768 (mmtp) cc_final: 0.9474 (mmmm) REVERT: 7 120 GLU cc_start: 0.9477 (pt0) cc_final: 0.9263 (pt0) REVERT: I 10 GLU cc_start: 0.9471 (tp30) cc_final: 0.8949 (mm-30) REVERT: I 19 LEU cc_start: 0.9578 (mm) cc_final: 0.9312 (mm) REVERT: I 20 GLU cc_start: 0.9355 (tm-30) cc_final: 0.9002 (tm-30) REVERT: I 24 GLU cc_start: 0.9449 (tp30) cc_final: 0.9006 (tm-30) REVERT: 8 119 LEU cc_start: 0.9372 (mt) cc_final: 0.8984 (mt) REVERT: 8 120 GLU cc_start: 0.9548 (pm20) cc_final: 0.9248 (pm20) REVERT: J 10 GLU cc_start: 0.9569 (tp30) cc_final: 0.9339 (mm-30) REVERT: J 20 GLU cc_start: 0.9320 (tm-30) cc_final: 0.9016 (tm-30) REVERT: J 24 GLU cc_start: 0.9469 (tp30) cc_final: 0.9049 (tm-30) REVERT: 9 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9402 (mmmm) REVERT: 9 119 LEU cc_start: 0.9478 (mt) cc_final: 0.9131 (mt) REVERT: K 13 LYS cc_start: 0.9631 (mtpt) cc_final: 0.9325 (mtmm) REVERT: K 19 LEU cc_start: 0.9561 (mm) cc_final: 0.9298 (mm) REVERT: K 20 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9095 (tm-30) REVERT: K 24 GLU cc_start: 0.9444 (tp30) cc_final: 0.9084 (tm-30) REVERT: AA 106 LYS cc_start: 0.9560 (ptpt) cc_final: 0.9319 (ptpp) REVERT: AA 110 GLU cc_start: 0.9589 (tt0) cc_final: 0.9239 (mt-10) REVERT: AA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9562 (mmmm) REVERT: AA 120 GLU cc_start: 0.9481 (pt0) cc_final: 0.9229 (pt0) REVERT: L 3 GLU cc_start: 0.8296 (pm20) cc_final: 0.8048 (pm20) REVERT: L 8 ASP cc_start: 0.9746 (m-30) cc_final: 0.9522 (m-30) REVERT: L 10 GLU cc_start: 0.9592 (tp30) cc_final: 0.9027 (mm-30) REVERT: L 20 GLU cc_start: 0.9423 (tm-30) cc_final: 0.9215 (tm-30) REVERT: L 24 GLU cc_start: 0.9502 (tp30) cc_final: 0.9001 (tm-30) REVERT: L 27 LYS cc_start: 0.9463 (tttt) cc_final: 0.9106 (ptmm) REVERT: BA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9482 (mmmm) REVERT: BA 119 LEU cc_start: 0.9425 (mt) cc_final: 0.9182 (mt) REVERT: M 24 GLU cc_start: 0.9620 (tp30) cc_final: 0.9396 (tm-30) REVERT: CA 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9347 (mtmm) REVERT: CA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9512 (mmmm) REVERT: CA 119 LEU cc_start: 0.9562 (mt) cc_final: 0.9305 (mt) REVERT: N 13 LYS cc_start: 0.9679 (mtpp) cc_final: 0.9324 (mtmm) REVERT: DA 106 LYS cc_start: 0.9540 (ptmm) cc_final: 0.9213 (ptpp) REVERT: DA 113 LYS cc_start: 0.9608 (mtpp) cc_final: 0.9046 (mtmm) REVERT: DA 117 LYS cc_start: 0.9694 (mttm) cc_final: 0.9314 (mmmm) REVERT: DA 120 GLU cc_start: 0.9338 (pt0) cc_final: 0.9079 (pt0) REVERT: O 6 LYS cc_start: 0.9638 (mttm) cc_final: 0.9385 (mtmm) REVERT: O 13 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9259 (mtmm) REVERT: O 24 GLU cc_start: 0.9581 (tp30) cc_final: 0.9055 (tm-30) REVERT: O 26 LEU cc_start: 0.9481 (mm) cc_final: 0.9252 (mm) REVERT: EA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9473 (mtpp) REVERT: EA 117 LYS cc_start: 0.9706 (mmtp) cc_final: 0.9409 (mmmm) REVERT: EA 119 LEU cc_start: 0.9450 (mt) cc_final: 0.9248 (mt) REVERT: P 13 LYS cc_start: 0.9632 (mtpp) cc_final: 0.9286 (mtmm) REVERT: P 19 LEU cc_start: 0.9669 (mm) cc_final: 0.9425 (mm) REVERT: P 24 GLU cc_start: 0.9332 (tm-30) cc_final: 0.8896 (tm-30) REVERT: FA 113 LYS cc_start: 0.9689 (mttt) cc_final: 0.9361 (mtmm) REVERT: FA 119 LEU cc_start: 0.9467 (mt) cc_final: 0.9154 (mt) REVERT: FA 120 GLU cc_start: 0.9504 (pm20) cc_final: 0.9277 (pm20) REVERT: FA 127 LYS cc_start: 0.9393 (ptmm) cc_final: 0.9162 (pttm) REVERT: Q 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9130 (tm-30) REVERT: Q 24 GLU cc_start: 0.9429 (tp30) cc_final: 0.8943 (tm-30) REVERT: Q 27 LYS cc_start: 0.9403 (ttpp) cc_final: 0.9130 (ttmm) REVERT: GA 113 LYS cc_start: 0.9628 (mttt) cc_final: 0.9358 (mtmm) REVERT: GA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9457 (mmmm) REVERT: GA 120 GLU cc_start: 0.9320 (pt0) cc_final: 0.9034 (pt0) REVERT: HA 106 LYS cc_start: 0.9434 (ptpp) cc_final: 0.9110 (ptpp) REVERT: HA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9529 (mmmm) REVERT: HA 119 LEU cc_start: 0.9348 (mt) cc_final: 0.8987 (mt) REVERT: HA 120 GLU cc_start: 0.9464 (pm20) cc_final: 0.9198 (pm20) REVERT: HA 127 LYS cc_start: 0.8726 (ptpp) cc_final: 0.8444 (pttm) REVERT: S 13 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9349 (mtmm) REVERT: S 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.9151 (tp30) REVERT: IA 106 LYS cc_start: 0.9582 (ptpp) cc_final: 0.9257 (ptpp) REVERT: IA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9463 (mmmm) REVERT: IA 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9136 (mt) REVERT: T 6 LYS cc_start: 0.9638 (mtmt) cc_final: 0.9262 (mtmm) REVERT: T 10 GLU cc_start: 0.9581 (tp30) cc_final: 0.9007 (mm-30) REVERT: T 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9159 (tm-30) REVERT: T 26 LEU cc_start: 0.9458 (mm) cc_final: 0.9063 (mm) REVERT: JA 106 LYS cc_start: 0.9512 (ptpp) cc_final: 0.9294 (ptpp) REVERT: JA 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9488 (mtpp) REVERT: JA 117 LYS cc_start: 0.9752 (mmtp) cc_final: 0.9534 (mmmm) REVERT: U 8 ASP cc_start: 0.9762 (m-30) cc_final: 0.9507 (m-30) REVERT: U 13 LYS cc_start: 0.9628 (mtpp) cc_final: 0.9307 (mtmm) REVERT: U 19 LEU cc_start: 0.9630 (mm) cc_final: 0.9245 (mm) REVERT: KA 110 GLU cc_start: 0.9686 (mt-10) cc_final: 0.9457 (mt-10) REVERT: KA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9362 (mtmm) REVERT: KA 117 LYS cc_start: 0.9676 (mmtp) cc_final: 0.9428 (mmmm) REVERT: KA 119 LEU cc_start: 0.9522 (mt) cc_final: 0.9248 (mt) REVERT: V 6 LYS cc_start: 0.9657 (mttt) cc_final: 0.9010 (mtmm) REVERT: V 10 GLU cc_start: 0.9541 (tp30) cc_final: 0.8724 (mm-30) REVERT: V 13 LYS cc_start: 0.9652 (mtpp) cc_final: 0.9311 (mtmm) REVERT: V 15 TYR cc_start: 0.9554 (t80) cc_final: 0.9210 (t80) REVERT: V 24 GLU cc_start: 0.9454 (tp30) cc_final: 0.9032 (tm-30) REVERT: LA 110 GLU cc_start: 0.9202 (mp0) cc_final: 0.8961 (mp0) REVERT: LA 119 LEU cc_start: 0.9494 (mt) cc_final: 0.9237 (mt) REVERT: W 13 LYS cc_start: 0.9654 (mtpp) cc_final: 0.9374 (mtmm) REVERT: W 24 GLU cc_start: 0.9323 (tp30) cc_final: 0.9094 (tm-30) REVERT: MA 113 LYS cc_start: 0.9560 (mttt) cc_final: 0.9260 (mtmm) REVERT: MA 117 LYS cc_start: 0.9711 (mttm) cc_final: 0.9346 (mmmm) REVERT: MA 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9233 (mt) REVERT: MA 120 GLU cc_start: 0.9369 (pt0) cc_final: 0.8986 (pt0) REVERT: MA 125 ILE cc_start: 0.9545 (mm) cc_final: 0.9336 (pt) REVERT: MA 127 LYS cc_start: 0.8878 (ptpp) cc_final: 0.8673 (ptpp) REVERT: X 13 LYS cc_start: 0.9585 (mtpp) cc_final: 0.9238 (mtmm) REVERT: X 19 LEU cc_start: 0.9494 (mm) cc_final: 0.9190 (mm) REVERT: X 24 GLU cc_start: 0.9685 (tp30) cc_final: 0.9433 (tm-30) REVERT: NA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9478 (mmmm) REVERT: NA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9205 (mt) REVERT: NA 120 GLU cc_start: 0.9359 (pt0) cc_final: 0.9118 (pt0) REVERT: Y 10 GLU cc_start: 0.9484 (mm-30) cc_final: 0.8754 (mm-30) REVERT: Y 13 LYS cc_start: 0.9694 (mtpp) cc_final: 0.9403 (mtmm) REVERT: Y 20 GLU cc_start: 0.9349 (tm-30) cc_final: 0.9078 (tm-30) REVERT: Y 24 GLU cc_start: 0.9564 (tp30) cc_final: 0.9118 (tm-30) REVERT: OA 119 LEU cc_start: 0.9433 (mt) cc_final: 0.9086 (mt) REVERT: OA 124 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9371 (mm-30) REVERT: Z 13 LYS cc_start: 0.9611 (mtpt) cc_final: 0.9269 (mtmm) REVERT: Z 20 GLU cc_start: 0.9241 (tm-30) cc_final: 0.9012 (tm-30) REVERT: Z 24 GLU cc_start: 0.9609 (tp30) cc_final: 0.8994 (tm-30) REVERT: PA 106 LYS cc_start: 0.9573 (ptpt) cc_final: 0.9280 (ptpp) REVERT: PA 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.9318 (mt-10) REVERT: PA 113 LYS cc_start: 0.9729 (mttt) cc_final: 0.9369 (mtmm) REVERT: PA 117 LYS cc_start: 0.9669 (mmtp) cc_final: 0.9419 (mmmm) REVERT: PA 119 LEU cc_start: 0.9535 (mt) cc_final: 0.9246 (mt) REVERT: a 24 GLU cc_start: 0.9352 (tp30) cc_final: 0.8952 (tm-30) REVERT: QA 106 LYS cc_start: 0.9543 (ptpp) cc_final: 0.9284 (ptpp) REVERT: QA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9422 (mmmm) REVERT: QA 119 LEU cc_start: 0.9427 (mt) cc_final: 0.9220 (mt) REVERT: b 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9075 (tm-30) REVERT: b 24 GLU cc_start: 0.9494 (tp30) cc_final: 0.9104 (tm-30) REVERT: RA 106 LYS cc_start: 0.9550 (ptpp) cc_final: 0.9289 (ptpp) REVERT: RA 117 LYS cc_start: 0.9726 (mmmm) cc_final: 0.9440 (mmmm) REVERT: RA 119 LEU cc_start: 0.9425 (mt) cc_final: 0.9083 (mt) REVERT: c 19 LEU cc_start: 0.9590 (mm) cc_final: 0.9334 (mm) REVERT: c 20 GLU cc_start: 0.9431 (tm-30) cc_final: 0.9143 (tm-30) REVERT: c 24 GLU cc_start: 0.9370 (tm-30) cc_final: 0.9030 (tm-30) REVERT: SA 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9422 (mmmm) REVERT: SA 119 LEU cc_start: 0.9413 (mt) cc_final: 0.9128 (mt) REVERT: SA 124 GLU cc_start: 0.9624 (tm-30) cc_final: 0.9351 (tm-30) REVERT: d 8 ASP cc_start: 0.9704 (m-30) cc_final: 0.9492 (m-30) REVERT: d 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.9055 (tm-30) REVERT: TA 113 LYS cc_start: 0.9658 (mttt) cc_final: 0.9397 (mtpp) REVERT: TA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9447 (mmmm) REVERT: TA 119 LEU cc_start: 0.9465 (mt) cc_final: 0.9049 (mt) REVERT: e 8 ASP cc_start: 0.9737 (m-30) cc_final: 0.9526 (m-30) REVERT: e 10 GLU cc_start: 0.9530 (tp30) cc_final: 0.9320 (mm-30) REVERT: e 19 LEU cc_start: 0.9578 (mm) cc_final: 0.9171 (mm) REVERT: e 24 GLU cc_start: 0.9341 (tm-30) cc_final: 0.8887 (tm-30) REVERT: UA 113 LYS cc_start: 0.9730 (mtpp) cc_final: 0.9392 (mtmm) REVERT: UA 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9488 (mmmm) REVERT: UA 119 LEU cc_start: 0.9373 (mt) cc_final: 0.9046 (mt) REVERT: VA 113 LYS cc_start: 0.9660 (mttt) cc_final: 0.9351 (mtmm) REVERT: VA 117 LYS cc_start: 0.9690 (mmtp) cc_final: 0.9408 (mmmm) REVERT: VA 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9317 (mt) REVERT: g 6 LYS cc_start: 0.9520 (mttt) cc_final: 0.8959 (mtmm) REVERT: g 8 ASP cc_start: 0.9714 (m-30) cc_final: 0.9456 (m-30) REVERT: g 10 GLU cc_start: 0.9496 (tp30) cc_final: 0.8951 (mm-30) REVERT: g 24 GLU cc_start: 0.9368 (tp30) cc_final: 0.9049 (tm-30) REVERT: WA 106 LYS cc_start: 0.9617 (ptpt) cc_final: 0.9389 (ptpp) REVERT: WA 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9446 (mmmm) REVERT: WA 119 LEU cc_start: 0.9445 (mt) cc_final: 0.9195 (mt) REVERT: WA 120 GLU cc_start: 0.9413 (pt0) cc_final: 0.9088 (pt0) REVERT: h 13 LYS cc_start: 0.9726 (mtpp) cc_final: 0.9412 (mtmm) REVERT: h 24 GLU cc_start: 0.9636 (tp30) cc_final: 0.9260 (tm-30) REVERT: XA 119 LEU cc_start: 0.9371 (mt) cc_final: 0.9048 (mt) REVERT: XA 120 GLU cc_start: 0.9486 (pm20) cc_final: 0.9272 (pm20) REVERT: i 24 GLU cc_start: 0.9436 (tp30) cc_final: 0.8931 (tm-30) REVERT: YA 118 ILE cc_start: 0.9607 (tt) cc_final: 0.9370 (pt) REVERT: YA 119 LEU cc_start: 0.9568 (mt) cc_final: 0.9268 (mt) REVERT: j 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9202 (tm-30) REVERT: ZA 106 LYS cc_start: 0.9463 (ptpp) cc_final: 0.9206 (ptpp) REVERT: ZA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9415 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9581 (mt) cc_final: 0.9269 (mt) REVERT: ZA 120 GLU cc_start: 0.9496 (pt0) cc_final: 0.9124 (pt0) REVERT: k 10 GLU cc_start: 0.9542 (tp30) cc_final: 0.9278 (mm-30) REVERT: k 17 LYS cc_start: 0.9732 (tttt) cc_final: 0.9509 (tppp) REVERT: k 20 GLU cc_start: 0.9394 (tm-30) cc_final: 0.9042 (tm-30) REVERT: k 24 GLU cc_start: 0.9617 (tp30) cc_final: 0.9121 (tp30) REVERT: aA 110 GLU cc_start: 0.9646 (tt0) cc_final: 0.9053 (tp30) REVERT: aA 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9428 (mtpp) REVERT: aA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9566 (mmmm) REVERT: aA 120 GLU cc_start: 0.9380 (pm20) cc_final: 0.9162 (pm20) REVERT: l 10 GLU cc_start: 0.9518 (tp30) cc_final: 0.8999 (mm-30) REVERT: l 20 GLU cc_start: 0.9157 (tm-30) cc_final: 0.8862 (tm-30) REVERT: bA 106 LYS cc_start: 0.9443 (ptpp) cc_final: 0.9038 (ptpp) REVERT: bA 110 GLU cc_start: 0.9746 (mt-10) cc_final: 0.9492 (mt-10) REVERT: bA 117 LYS cc_start: 0.9712 (mmtp) cc_final: 0.9457 (mmmm) REVERT: bA 119 LEU cc_start: 0.9415 (mt) cc_final: 0.9135 (mt) REVERT: m 13 LYS cc_start: 0.9658 (mtpp) cc_final: 0.9311 (mtmm) REVERT: m 19 LEU cc_start: 0.9455 (mm) cc_final: 0.9099 (mm) REVERT: m 20 GLU cc_start: 0.9019 (pp20) cc_final: 0.8720 (pp20) REVERT: m 24 GLU cc_start: 0.9104 (tm-30) cc_final: 0.8732 (tm-30) REVERT: cA 117 LYS cc_start: 0.9724 (mttm) cc_final: 0.9476 (mmmm) REVERT: cA 119 LEU cc_start: 0.9458 (mt) cc_final: 0.9188 (mt) REVERT: n 19 LEU cc_start: 0.9588 (mm) cc_final: 0.9245 (mm) REVERT: n 24 GLU cc_start: 0.9424 (tm-30) cc_final: 0.8911 (tm-30) REVERT: dA 106 LYS cc_start: 0.9451 (ptpp) cc_final: 0.9094 (ptpp) REVERT: dA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9463 (mmmm) REVERT: eA 117 LYS cc_start: 0.9649 (mmmm) cc_final: 0.9271 (mmmm) REVERT: eA 119 LEU cc_start: 0.9462 (mt) cc_final: 0.9175 (mt) REVERT: p 24 GLU cc_start: 0.9593 (tp30) cc_final: 0.9328 (tm-30) REVERT: fA 106 LYS cc_start: 0.9504 (ptpp) cc_final: 0.9116 (ptpp) REVERT: fA 110 GLU cc_start: 0.9633 (tt0) cc_final: 0.9296 (mp0) REVERT: fA 113 LYS cc_start: 0.9614 (mttt) cc_final: 0.9377 (mtmm) REVERT: fA 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9406 (mmmm) REVERT: fA 120 GLU cc_start: 0.9415 (pt0) cc_final: 0.9082 (pp20) REVERT: q 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9061 (tm-30) REVERT: q 24 GLU cc_start: 0.9333 (tp30) cc_final: 0.8903 (tm-30) REVERT: gA 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9572 (mmmm) REVERT: gA 119 LEU cc_start: 0.9439 (mt) cc_final: 0.9131 (mt) REVERT: gA 120 GLU cc_start: 0.9382 (pt0) cc_final: 0.9130 (pt0) REVERT: r 19 LEU cc_start: 0.9615 (mm) cc_final: 0.9413 (mm) REVERT: hA 117 LYS cc_start: 0.9668 (mmtp) cc_final: 0.9399 (mmmm) REVERT: hA 119 LEU cc_start: 0.9497 (mt) cc_final: 0.9240 (mt) REVERT: s 20 GLU cc_start: 0.9358 (tm-30) cc_final: 0.9064 (tm-30) REVERT: s 24 GLU cc_start: 0.9539 (tp30) cc_final: 0.9160 (tp30) REVERT: iA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9515 (mmmm) REVERT: iA 119 LEU cc_start: 0.9357 (mt) cc_final: 0.8988 (mt) REVERT: iA 120 GLU cc_start: 0.9229 (pt0) cc_final: 0.8926 (pt0) REVERT: iA 125 ILE cc_start: 0.9541 (mm) cc_final: 0.9285 (tp) REVERT: t 13 LYS cc_start: 0.9746 (mtpt) cc_final: 0.9160 (mtmm) REVERT: t 20 GLU cc_start: 0.9349 (tm-30) cc_final: 0.9046 (tm-30) REVERT: t 24 GLU cc_start: 0.9467 (tp30) cc_final: 0.8947 (tm-30) REVERT: jA 106 LYS cc_start: 0.9585 (ptpp) cc_final: 0.9140 (ptpp) REVERT: jA 110 GLU cc_start: 0.9730 (tt0) cc_final: 0.9284 (mt-10) REVERT: jA 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9582 (mmmm) REVERT: jA 119 LEU cc_start: 0.9442 (mt) cc_final: 0.9137 (mt) REVERT: u 13 LYS cc_start: 0.9611 (mtpp) cc_final: 0.9284 (mtmm) REVERT: u 19 LEU cc_start: 0.9644 (mm) cc_final: 0.9358 (mm) REVERT: kA 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9225 (mt) REVERT: v 10 GLU cc_start: 0.9578 (tp30) cc_final: 0.8986 (mm-30) REVERT: lA 106 LYS cc_start: 0.9672 (ptpt) cc_final: 0.9428 (ptpp) REVERT: lA 113 LYS cc_start: 0.9666 (mttt) cc_final: 0.9366 (mtpp) REVERT: lA 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9484 (mmmm) REVERT: lA 119 LEU cc_start: 0.9497 (mt) cc_final: 0.9144 (mt) REVERT: mA 106 LYS cc_start: 0.9551 (ptpp) cc_final: 0.9255 (ptpp) REVERT: mA 117 LYS cc_start: 0.9737 (mttm) cc_final: 0.9420 (mmmm) REVERT: x 13 LYS cc_start: 0.9592 (mtpp) cc_final: 0.8957 (mtmm) REVERT: x 24 GLU cc_start: 0.9577 (tp30) cc_final: 0.9114 (tm-30) REVERT: nA 106 LYS cc_start: 0.9624 (ptpt) cc_final: 0.9392 (ptpp) REVERT: nA 110 GLU cc_start: 0.9681 (tt0) cc_final: 0.9267 (mt-10) REVERT: nA 113 LYS cc_start: 0.9636 (mttt) cc_final: 0.9338 (mtmm) REVERT: nA 117 LYS cc_start: 0.9765 (mmtp) cc_final: 0.9541 (mmmm) REVERT: nA 119 LEU cc_start: 0.9530 (mt) cc_final: 0.9215 (mt) REVERT: y 13 LYS cc_start: 0.9702 (mtpp) cc_final: 0.9205 (mtmm) REVERT: y 24 GLU cc_start: 0.9487 (tp30) cc_final: 0.9185 (tm-30) REVERT: oA 113 LYS cc_start: 0.9751 (mttt) cc_final: 0.9519 (mtpp) REVERT: oA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9533 (mmmm) REVERT: z 10 GLU cc_start: 0.9584 (tp30) cc_final: 0.8925 (mm-30) REVERT: z 19 LEU cc_start: 0.9722 (mm) cc_final: 0.9486 (mm) REVERT: z 20 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9168 (tm-30) REVERT: z 24 GLU cc_start: 0.9622 (tp30) cc_final: 0.9282 (tm-30) REVERT: pA 110 GLU cc_start: 0.9694 (tt0) cc_final: 0.9353 (mt-10) REVERT: pA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9429 (mmmm) REVERT: pA 119 LEU cc_start: 0.9397 (mt) cc_final: 0.9058 (mt) outliers start: 0 outliers final: 0 residues processed: 1426 average time/residue: 0.1557 time to fit residues: 334.6688 Evaluate side-chains 1162 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1162 time to evaluate : 0.661 ------------------------------------------------------------------------------- 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: 10.0000 chunk 91 optimal weight: 5.9990 chunk 132 optimal weight: 2.9990 chunk 121 optimal weight: 1.9990 chunk 39 optimal weight: 7.9990 chunk 62 optimal weight: 10.0000 chunk 31 optimal weight: 5.9990 chunk 172 optimal weight: 3.9990 chunk 167 optimal weight: 10.0000 chunk 125 optimal weight: 1.9990 chunk 92 optimal weight: 0.9990 overall best weight: 2.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DA 122 HIS ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** hA 101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3024 r_free = 0.3024 target = 0.045968 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2636 r_free = 0.2636 target = 0.030862 restraints weight = 101190.014| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 29)----------------| | r_work = 0.2690 r_free = 0.2690 target = 0.032519 restraints weight = 55718.121| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 40)----------------| | r_work = 0.2726 r_free = 0.2726 target = 0.033666 restraints weight = 37376.254| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.2749 r_free = 0.2749 target = 0.034462 restraints weight = 28284.477| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 23)----------------| | r_work = 0.2764 r_free = 0.2764 target = 0.034982 restraints weight = 23285.521| |-----------------------------------------------------------------------------| r_work (final): 0.2732 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8680 moved from start: 0.5777 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.059 23504 Z= 0.169 Angle : 0.731 7.026 31512 Z= 0.416 Chirality : 0.041 0.152 3848 Planarity : 0.002 0.017 3952 Dihedral : 4.696 56.226 3120 Min Nonbonded Distance : 2.324 Molprobity Statistics. All-atom Clashscore : 12.99 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % 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 aren not related in a simple way. whole: 3.44 (0.14), residues: 2808 helix: 2.27 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.036 0.002 TYR s 15 HIS 0.007 0.001 HISFA 122 Details of bonding type rmsd covalent geometry : bond 0.00378 (23504) covalent geometry : angle 0.73077 (31512) hydrogen bonds : bond 0.03609 ( 2496) hydrogen bonds : angle 4.51781 ( 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 1419 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1419 time to evaluate : 0.673 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: 0.9665 (tp30) cc_final: 0.9299 (tm-30) REVERT: 0 106 LYS cc_start: 0.9487 (ptpp) cc_final: 0.9225 (ptpp) REVERT: 0 113 LYS cc_start: 0.9724 (mttt) cc_final: 0.9448 (mtpp) REVERT: 0 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9515 (mmmm) REVERT: 0 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9193 (mt) REVERT: 0 120 GLU cc_start: 0.9369 (pt0) cc_final: 0.9108 (pt0) REVERT: B 8 ASP cc_start: 0.9736 (m-30) cc_final: 0.9522 (m-30) REVERT: B 10 GLU cc_start: 0.9569 (tp30) cc_final: 0.8681 (mm-30) REVERT: B 13 LYS cc_start: 0.9664 (mtpp) cc_final: 0.9101 (mtmm) REVERT: B 20 GLU cc_start: 0.9466 (tm-30) cc_final: 0.9140 (tm-30) REVERT: B 24 GLU cc_start: 0.9477 (tp30) cc_final: 0.9075 (tm-30) REVERT: 1 113 LYS cc_start: 0.9694 (mtpp) cc_final: 0.9435 (mtpp) REVERT: 1 117 LYS cc_start: 0.9692 (mttm) cc_final: 0.9385 (mmmm) REVERT: 1 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9142 (mt) REVERT: C 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9403 (mtmm) REVERT: C 24 GLU cc_start: 0.9566 (tp30) cc_final: 0.9210 (tm-30) REVERT: 2 113 LYS cc_start: 0.9725 (mttt) cc_final: 0.9422 (mtmm) REVERT: 2 119 LEU cc_start: 0.9411 (mt) cc_final: 0.9108 (mt) REVERT: D 13 LYS cc_start: 0.9652 (mtpt) cc_final: 0.9286 (mtmm) REVERT: D 24 GLU cc_start: 0.9479 (tp30) cc_final: 0.9044 (tm-30) REVERT: D 27 LYS cc_start: 0.9483 (tttt) cc_final: 0.9264 (ptmm) REVERT: 3 113 LYS cc_start: 0.9676 (mtpt) cc_final: 0.9458 (mtpp) REVERT: 3 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9173 (mt) REVERT: E 13 LYS cc_start: 0.9709 (mtpp) cc_final: 0.9390 (mtmm) REVERT: E 15 TYR cc_start: 0.9600 (t80) cc_final: 0.9390 (t80) REVERT: E 24 GLU cc_start: 0.9551 (tp30) cc_final: 0.9269 (tm-30) REVERT: 4 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9327 (mtmm) REVERT: 4 117 LYS cc_start: 0.9716 (mmtp) cc_final: 0.9457 (mmmm) REVERT: F 13 LYS cc_start: 0.9626 (mtpp) cc_final: 0.9308 (mtmm) REVERT: F 19 LEU cc_start: 0.9424 (mm) cc_final: 0.9174 (mm) REVERT: F 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.9122 (tm-30) REVERT: 5 113 LYS cc_start: 0.9688 (mttt) cc_final: 0.9435 (mtmm) REVERT: 5 117 LYS cc_start: 0.9732 (mttm) cc_final: 0.9508 (mmmm) REVERT: 5 119 LEU cc_start: 0.9385 (mt) cc_final: 0.9012 (mt) REVERT: G 20 GLU cc_start: 0.9367 (tm-30) cc_final: 0.9102 (tm-30) REVERT: G 24 GLU cc_start: 0.9407 (tp30) cc_final: 0.8948 (tm-30) REVERT: G 26 LEU cc_start: 0.9562 (mm) cc_final: 0.9283 (mm) REVERT: 6 111 ILE cc_start: 0.9692 (pt) cc_final: 0.9479 (pt) REVERT: 6 117 LYS cc_start: 0.9727 (mmtp) cc_final: 0.9504 (mmmm) REVERT: 6 119 LEU cc_start: 0.9322 (mt) cc_final: 0.9033 (mt) REVERT: H 13 LYS cc_start: 0.9638 (mtpt) cc_final: 0.9380 (mtmm) REVERT: 7 110 GLU cc_start: 0.9669 (tt0) cc_final: 0.9295 (mt-10) REVERT: 7 117 LYS cc_start: 0.9758 (mmtp) cc_final: 0.9404 (mmmm) REVERT: 7 120 GLU cc_start: 0.9458 (pt0) cc_final: 0.9256 (pt0) REVERT: I 6 LYS cc_start: 0.9664 (mttm) cc_final: 0.8914 (mtmm) REVERT: I 10 GLU cc_start: 0.9452 (tp30) cc_final: 0.8952 (mm-30) REVERT: I 19 LEU cc_start: 0.9608 (mm) cc_final: 0.9339 (mm) REVERT: I 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.8943 (tm-30) REVERT: I 24 GLU cc_start: 0.9409 (tp30) cc_final: 0.8907 (tm-30) REVERT: 8 119 LEU cc_start: 0.9394 (mt) cc_final: 0.9064 (mt) REVERT: J 10 GLU cc_start: 0.9561 (tp30) cc_final: 0.9334 (mm-30) REVERT: J 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.9028 (tm-30) REVERT: J 24 GLU cc_start: 0.9478 (tp30) cc_final: 0.9103 (tm-30) REVERT: 9 117 LYS cc_start: 0.9708 (mttm) cc_final: 0.9374 (mmmm) REVERT: 9 119 LEU cc_start: 0.9482 (mt) cc_final: 0.9142 (mt) REVERT: K 13 LYS cc_start: 0.9639 (mtpt) cc_final: 0.9334 (mtmm) REVERT: K 19 LEU cc_start: 0.9539 (mm) cc_final: 0.9306 (mm) REVERT: K 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9114 (tm-30) REVERT: AA 106 LYS cc_start: 0.9580 (ptpt) cc_final: 0.9345 (ptpp) REVERT: AA 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.9262 (mt-10) REVERT: AA 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9559 (mmmm) REVERT: AA 120 GLU cc_start: 0.9502 (pt0) cc_final: 0.9262 (pt0) REVERT: L 3 GLU cc_start: 0.8293 (pm20) cc_final: 0.8064 (pm20) REVERT: L 8 ASP cc_start: 0.9725 (m-30) cc_final: 0.9517 (m-30) REVERT: L 10 GLU cc_start: 0.9580 (tp30) cc_final: 0.9014 (mm-30) REVERT: L 20 GLU cc_start: 0.9410 (tm-30) cc_final: 0.9192 (tm-30) REVERT: L 24 GLU cc_start: 0.9514 (tp30) cc_final: 0.9029 (tm-30) REVERT: L 27 LYS cc_start: 0.9451 (tttt) cc_final: 0.9137 (ptmm) REVERT: BA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9473 (mmmm) REVERT: BA 119 LEU cc_start: 0.9414 (mt) cc_final: 0.9157 (mt) REVERT: M 8 ASP cc_start: 0.9777 (m-30) cc_final: 0.9576 (m-30) REVERT: M 13 LYS cc_start: 0.9647 (mtpp) cc_final: 0.9385 (mtmm) REVERT: M 24 GLU cc_start: 0.9638 (tp30) cc_final: 0.9419 (tm-30) REVERT: CA 113 LYS cc_start: 0.9646 (mttt) cc_final: 0.9344 (mtmm) REVERT: CA 117 LYS cc_start: 0.9823 (mttm) cc_final: 0.9383 (mmmm) REVERT: N 13 LYS cc_start: 0.9673 (mtpp) cc_final: 0.9272 (mtmm) REVERT: DA 106 LYS cc_start: 0.9539 (ptmm) cc_final: 0.9207 (ptpp) REVERT: DA 113 LYS cc_start: 0.9610 (mtpp) cc_final: 0.9026 (mtmm) REVERT: DA 117 LYS cc_start: 0.9688 (mttm) cc_final: 0.9263 (mmmm) REVERT: DA 120 GLU cc_start: 0.9329 (pt0) cc_final: 0.9036 (pt0) REVERT: O 6 LYS cc_start: 0.9641 (mttm) cc_final: 0.9421 (mtmm) REVERT: O 8 ASP cc_start: 0.9772 (m-30) cc_final: 0.9564 (m-30) REVERT: O 13 LYS cc_start: 0.9604 (mtpt) cc_final: 0.9264 (mtmm) REVERT: O 24 GLU cc_start: 0.9585 (tp30) cc_final: 0.9055 (tm-30) REVERT: O 26 LEU cc_start: 0.9494 (mm) cc_final: 0.9219 (mm) REVERT: EA 117 LYS cc_start: 0.9692 (mmtp) cc_final: 0.9425 (mmmm) REVERT: EA 119 LEU cc_start: 0.9517 (mt) cc_final: 0.9259 (mt) REVERT: P 8 ASP cc_start: 0.9766 (m-30) cc_final: 0.9550 (m-30) REVERT: P 13 LYS cc_start: 0.9639 (mtpp) cc_final: 0.9290 (mtmm) REVERT: P 19 LEU cc_start: 0.9669 (mm) cc_final: 0.9427 (mm) REVERT: P 24 GLU cc_start: 0.9319 (tm-30) cc_final: 0.8898 (tm-30) REVERT: FA 113 LYS cc_start: 0.9695 (mttt) cc_final: 0.9387 (mtmm) REVERT: FA 117 LYS cc_start: 0.9734 (mmtp) cc_final: 0.9532 (mmmm) REVERT: FA 119 LEU cc_start: 0.9438 (mt) cc_final: 0.9138 (mt) REVERT: FA 120 GLU cc_start: 0.9481 (pm20) cc_final: 0.9249 (pm20) REVERT: FA 127 LYS cc_start: 0.9391 (ptmm) cc_final: 0.9166 (pttm) REVERT: Q 10 GLU cc_start: 0.9400 (tp30) cc_final: 0.8977 (mm-30) REVERT: Q 20 GLU cc_start: 0.9395 (tm-30) cc_final: 0.9076 (tm-30) REVERT: Q 24 GLU cc_start: 0.9400 (tp30) cc_final: 0.8800 (tm-30) REVERT: Q 27 LYS cc_start: 0.9435 (ttpp) cc_final: 0.9189 (ttmm) REVERT: GA 113 LYS cc_start: 0.9643 (mttt) cc_final: 0.9358 (mtmm) REVERT: GA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9451 (mmmm) REVERT: GA 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9281 (mt) REVERT: GA 120 GLU cc_start: 0.9351 (pt0) cc_final: 0.9057 (pt0) REVERT: HA 106 LYS cc_start: 0.9526 (ptpp) cc_final: 0.9224 (ptpp) REVERT: HA 117 LYS cc_start: 0.9815 (mttm) cc_final: 0.9508 (mmmm) REVERT: HA 119 LEU cc_start: 0.9355 (mt) cc_final: 0.9013 (mt) REVERT: HA 120 GLU cc_start: 0.9453 (pm20) cc_final: 0.9247 (pm20) REVERT: S 5 LEU cc_start: 0.9420 (mt) cc_final: 0.9218 (mp) REVERT: S 13 LYS cc_start: 0.9659 (mtpt) cc_final: 0.9323 (mtmm) REVERT: S 20 GLU cc_start: 0.9411 (tm-30) cc_final: 0.9105 (tm-30) REVERT: S 24 GLU cc_start: 0.9530 (tp30) cc_final: 0.9219 (tm-30) REVERT: IA 106 LYS cc_start: 0.9578 (ptpp) cc_final: 0.9246 (ptpp) REVERT: IA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9438 (mmmm) REVERT: IA 119 LEU cc_start: 0.9432 (mt) cc_final: 0.9123 (mt) REVERT: T 6 LYS cc_start: 0.9650 (mtmt) cc_final: 0.8831 (mtmm) REVERT: T 10 GLU cc_start: 0.9560 (tp30) cc_final: 0.9056 (mm-30) REVERT: T 26 LEU cc_start: 0.9434 (mm) cc_final: 0.9072 (mm) REVERT: JA 106 LYS cc_start: 0.9509 (ptpp) cc_final: 0.9276 (ptpp) REVERT: JA 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9484 (mtpp) REVERT: JA 117 LYS cc_start: 0.9751 (mmtp) cc_final: 0.9535 (mmmm) REVERT: JA 126 LEU cc_start: 0.8811 (mt) cc_final: 0.8582 (mt) REVERT: U 8 ASP cc_start: 0.9761 (m-30) cc_final: 0.9549 (m-30) REVERT: U 13 LYS cc_start: 0.9631 (mtpp) cc_final: 0.9321 (mtmm) REVERT: U 19 LEU cc_start: 0.9630 (mm) cc_final: 0.9241 (mm) REVERT: KA 110 GLU cc_start: 0.9670 (mt-10) cc_final: 0.9428 (mt-10) REVERT: KA 113 LYS cc_start: 0.9693 (mttt) cc_final: 0.9362 (mtmm) REVERT: KA 117 LYS cc_start: 0.9689 (mmtp) cc_final: 0.9424 (mmmm) REVERT: KA 119 LEU cc_start: 0.9522 (mt) cc_final: 0.9244 (mt) REVERT: V 6 LYS cc_start: 0.9654 (mttt) cc_final: 0.8966 (mtmm) REVERT: V 10 GLU cc_start: 0.9531 (tp30) cc_final: 0.8727 (mm-30) REVERT: V 13 LYS cc_start: 0.9655 (mtpp) cc_final: 0.9318 (mtmm) REVERT: V 15 TYR cc_start: 0.9551 (t80) cc_final: 0.9229 (t80) REVERT: V 24 GLU cc_start: 0.9449 (tp30) cc_final: 0.9057 (tm-30) REVERT: LA 110 GLU cc_start: 0.9205 (mp0) cc_final: 0.8899 (mp0) REVERT: LA 117 LYS cc_start: 0.9739 (mmtp) cc_final: 0.9398 (mmmm) REVERT: LA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9251 (mt) REVERT: W 13 LYS cc_start: 0.9679 (mtpp) cc_final: 0.9371 (mtmm) REVERT: W 24 GLU cc_start: 0.9266 (tp30) cc_final: 0.8976 (tm-30) REVERT: MA 113 LYS cc_start: 0.9594 (mttt) cc_final: 0.9297 (mtmm) REVERT: MA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9375 (mmmm) REVERT: MA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9233 (mt) REVERT: MA 120 GLU cc_start: 0.9372 (pt0) cc_final: 0.9003 (pt0) REVERT: X 13 LYS cc_start: 0.9584 (mtpp) cc_final: 0.9217 (mtmm) REVERT: X 19 LEU cc_start: 0.9539 (mm) cc_final: 0.9245 (mm) REVERT: X 24 GLU cc_start: 0.9613 (tp30) cc_final: 0.9403 (tm-30) REVERT: NA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9470 (mmmm) REVERT: NA 119 LEU cc_start: 0.9539 (mt) cc_final: 0.9211 (mt) REVERT: NA 120 GLU cc_start: 0.9358 (pt0) cc_final: 0.9084 (pt0) REVERT: Y 10 GLU cc_start: 0.9472 (mm-30) cc_final: 0.8935 (mm-30) REVERT: Y 20 GLU cc_start: 0.9359 (tm-30) cc_final: 0.9088 (tm-30) REVERT: Y 24 GLU cc_start: 0.9500 (tp30) cc_final: 0.9128 (tm-30) REVERT: OA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9124 (mt) REVERT: Z 13 LYS cc_start: 0.9621 (mtpt) cc_final: 0.9272 (mtmm) REVERT: Z 20 GLU cc_start: 0.9281 (tm-30) cc_final: 0.9048 (tm-30) REVERT: Z 24 GLU cc_start: 0.9583 (tp30) cc_final: 0.9115 (tm-30) REVERT: PA 106 LYS cc_start: 0.9576 (ptpt) cc_final: 0.9302 (ptpp) REVERT: PA 110 GLU cc_start: 0.9572 (tt0) cc_final: 0.9261 (mt-10) REVERT: PA 113 LYS cc_start: 0.9730 (mttt) cc_final: 0.9360 (mtmm) REVERT: PA 117 LYS cc_start: 0.9675 (mmtp) cc_final: 0.9401 (mmmm) REVERT: PA 119 LEU cc_start: 0.9554 (mt) cc_final: 0.9231 (mt) REVERT: a 24 GLU cc_start: 0.9276 (tp30) cc_final: 0.8931 (tm-30) REVERT: QA 106 LYS cc_start: 0.9500 (ptpp) cc_final: 0.9268 (ptpp) REVERT: QA 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9398 (mmmm) REVERT: QA 119 LEU cc_start: 0.9459 (mt) cc_final: 0.9116 (mt) REVERT: b 20 GLU cc_start: 0.9399 (tm-30) cc_final: 0.9068 (tm-30) REVERT: b 24 GLU cc_start: 0.9485 (tp30) cc_final: 0.9095 (tm-30) REVERT: RA 117 LYS cc_start: 0.9730 (mmmm) cc_final: 0.9424 (mmmm) REVERT: RA 119 LEU cc_start: 0.9447 (mt) cc_final: 0.9103 (mt) REVERT: c 13 LYS cc_start: 0.9615 (mtpp) cc_final: 0.9260 (mtmm) REVERT: c 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9105 (tm-30) REVERT: c 24 GLU cc_start: 0.9364 (tm-30) cc_final: 0.9006 (tm-30) REVERT: SA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9439 (mmmm) REVERT: SA 119 LEU cc_start: 0.9399 (mt) cc_final: 0.9134 (mt) REVERT: d 8 ASP cc_start: 0.9717 (m-30) cc_final: 0.9502 (m-30) REVERT: d 24 GLU cc_start: 0.9501 (tp30) cc_final: 0.9049 (tm-30) REVERT: TA 113 LYS cc_start: 0.9669 (mttt) cc_final: 0.9399 (mtpp) REVERT: TA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9440 (mmmm) REVERT: TA 119 LEU cc_start: 0.9460 (mt) cc_final: 0.9011 (mt) REVERT: e 8 ASP cc_start: 0.9739 (m-30) cc_final: 0.9480 (m-30) REVERT: e 19 LEU cc_start: 0.9576 (mm) cc_final: 0.9160 (mm) REVERT: e 24 GLU cc_start: 0.9329 (tm-30) cc_final: 0.8862 (tm-30) REVERT: UA 113 LYS cc_start: 0.9725 (mtpp) cc_final: 0.9314 (mtmm) REVERT: UA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9500 (mmmm) REVERT: UA 119 LEU cc_start: 0.9369 (mt) cc_final: 0.9014 (mt) REVERT: VA 113 LYS cc_start: 0.9665 (mttt) cc_final: 0.9347 (mtmm) REVERT: VA 117 LYS cc_start: 0.9758 (mmtp) cc_final: 0.9276 (mmmm) REVERT: VA 119 LEU cc_start: 0.9578 (mt) cc_final: 0.9329 (mt) REVERT: VA 120 GLU cc_start: 0.9469 (mt-10) cc_final: 0.9267 (pt0) REVERT: g 6 LYS cc_start: 0.9530 (mttt) cc_final: 0.8808 (mtmm) REVERT: g 8 ASP cc_start: 0.9703 (m-30) cc_final: 0.9439 (m-30) REVERT: g 10 GLU cc_start: 0.9480 (tp30) cc_final: 0.8966 (mm-30) REVERT: g 24 GLU cc_start: 0.9329 (tp30) cc_final: 0.9005 (tm-30) REVERT: WA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9379 (mmmm) REVERT: WA 119 LEU cc_start: 0.9429 (mt) cc_final: 0.9168 (mt) REVERT: WA 120 GLU cc_start: 0.9404 (pt0) cc_final: 0.8958 (pt0) REVERT: h 13 LYS cc_start: 0.9730 (mtpp) cc_final: 0.9417 (mtmm) REVERT: h 24 GLU cc_start: 0.9621 (tp30) cc_final: 0.9233 (tm-30) REVERT: XA 106 LYS cc_start: 0.9487 (ptpt) cc_final: 0.9194 (ptpp) REVERT: XA 119 LEU cc_start: 0.9356 (mt) cc_final: 0.9050 (mt) REVERT: i 24 GLU cc_start: 0.9406 (tp30) cc_final: 0.8894 (tm-30) REVERT: YA 119 LEU cc_start: 0.9541 (mt) cc_final: 0.9247 (mt) REVERT: j 24 GLU cc_start: 0.9547 (tp30) cc_final: 0.9197 (tm-30) REVERT: ZA 106 LYS cc_start: 0.9489 (ptpp) cc_final: 0.9199 (ptpp) REVERT: ZA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9337 (mmmm) REVERT: ZA 120 GLU cc_start: 0.9504 (pt0) cc_final: 0.9099 (pt0) REVERT: ZA 125 ILE cc_start: 0.9471 (mm) cc_final: 0.9227 (pt) REVERT: k 10 GLU cc_start: 0.9550 (tp30) cc_final: 0.9153 (mm-30) REVERT: k 13 LYS cc_start: 0.9754 (mtpp) cc_final: 0.9456 (mtmm) REVERT: k 17 LYS cc_start: 0.9719 (tttt) cc_final: 0.9488 (tppp) REVERT: k 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9004 (tm-30) REVERT: k 24 GLU cc_start: 0.9631 (tp30) cc_final: 0.9288 (tp30) REVERT: aA 110 GLU cc_start: 0.9642 (tt0) cc_final: 0.9048 (tp30) REVERT: aA 113 LYS cc_start: 0.9718 (mttt) cc_final: 0.9459 (mtpp) REVERT: aA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9539 (mmmm) REVERT: aA 120 GLU cc_start: 0.9365 (pm20) cc_final: 0.9147 (pm20) REVERT: l 10 GLU cc_start: 0.9517 (tp30) cc_final: 0.8736 (mm-30) REVERT: l 13 LYS cc_start: 0.9687 (mtpp) cc_final: 0.9072 (mtmm) REVERT: l 20 GLU cc_start: 0.9101 (tm-30) cc_final: 0.8811 (tm-30) REVERT: bA 106 LYS cc_start: 0.9397 (ptpp) cc_final: 0.9036 (ptpp) REVERT: bA 110 GLU cc_start: 0.9715 (mt-10) cc_final: 0.9445 (mt-10) REVERT: bA 117 LYS cc_start: 0.9727 (mmtp) cc_final: 0.9471 (mmmm) REVERT: bA 119 LEU cc_start: 0.9439 (mt) cc_final: 0.9189 (mt) REVERT: m 13 LYS cc_start: 0.9675 (mtpp) cc_final: 0.9327 (mtmm) REVERT: m 19 LEU cc_start: 0.9454 (mm) cc_final: 0.9130 (mm) REVERT: m 24 GLU cc_start: 0.9111 (tm-30) cc_final: 0.8736 (tm-30) REVERT: cA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9418 (mmmm) REVERT: cA 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9207 (mt) REVERT: n 24 GLU cc_start: 0.9400 (tm-30) cc_final: 0.8899 (tm-30) REVERT: dA 106 LYS cc_start: 0.9455 (ptpp) cc_final: 0.9121 (ptpp) REVERT: dA 120 GLU cc_start: 0.9543 (pm20) cc_final: 0.9323 (pm20) REVERT: eA 117 LYS cc_start: 0.9662 (mmmm) cc_final: 0.9251 (mmmm) REVERT: eA 119 LEU cc_start: 0.9472 (mt) cc_final: 0.9136 (mt) REVERT: p 13 LYS cc_start: 0.9638 (mtpp) cc_final: 0.9260 (mtmm) REVERT: p 24 GLU cc_start: 0.9563 (tp30) cc_final: 0.9307 (tm-30) REVERT: fA 106 LYS cc_start: 0.9515 (ptpp) cc_final: 0.9084 (ptpp) REVERT: fA 110 GLU cc_start: 0.9603 (tt0) cc_final: 0.9285 (mp0) REVERT: fA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9399 (mtmm) REVERT: fA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9413 (mmmm) REVERT: fA 120 GLU cc_start: 0.9376 (pt0) cc_final: 0.9147 (pp20) REVERT: q 10 GLU cc_start: 0.9621 (mm-30) cc_final: 0.9103 (mm-30) REVERT: q 20 GLU cc_start: 0.9279 (tm-30) cc_final: 0.9013 (tm-30) REVERT: q 24 GLU cc_start: 0.9288 (tp30) cc_final: 0.8847 (tm-30) REVERT: gA 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9564 (mmmm) REVERT: gA 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9139 (mt) REVERT: gA 120 GLU cc_start: 0.9319 (pt0) cc_final: 0.9082 (pt0) REVERT: r 10 GLU cc_start: 0.9571 (mm-30) cc_final: 0.9058 (mm-30) REVERT: hA 117 LYS cc_start: 0.9689 (mmtp) cc_final: 0.9413 (mmmm) REVERT: hA 119 LEU cc_start: 0.9444 (mt) cc_final: 0.9127 (mt) REVERT: s 20 GLU cc_start: 0.9319 (tm-30) cc_final: 0.9028 (tm-30) REVERT: s 24 GLU cc_start: 0.9524 (tp30) cc_final: 0.9039 (tp30) REVERT: iA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9491 (mmmm) REVERT: iA 119 LEU cc_start: 0.9354 (mt) cc_final: 0.8983 (mt) REVERT: iA 120 GLU cc_start: 0.9312 (pt0) cc_final: 0.8914 (pt0) REVERT: iA 125 ILE cc_start: 0.9543 (mm) cc_final: 0.9294 (pt) REVERT: t 13 LYS cc_start: 0.9757 (mtpt) cc_final: 0.9155 (mtmm) REVERT: t 20 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8974 (tm-30) REVERT: t 24 GLU cc_start: 0.9373 (tp30) cc_final: 0.8865 (tm-30) REVERT: jA 106 LYS cc_start: 0.9561 (ptpp) cc_final: 0.9258 (ptpp) REVERT: jA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9571 (mmmm) REVERT: jA 119 LEU cc_start: 0.9453 (mt) cc_final: 0.9148 (mt) REVERT: u 13 LYS cc_start: 0.9636 (mtpp) cc_final: 0.9323 (mtmm) REVERT: u 19 LEU cc_start: 0.9647 (mm) cc_final: 0.9304 (mm) REVERT: kA 117 LYS cc_start: 0.9715 (mmtp) cc_final: 0.9497 (mmmm) REVERT: kA 119 LEU cc_start: 0.9517 (mt) cc_final: 0.9276 (mt) REVERT: v 6 LYS cc_start: 0.9627 (mttt) cc_final: 0.9191 (mtmm) REVERT: v 10 GLU cc_start: 0.9583 (tp30) cc_final: 0.8987 (mm-30) REVERT: v 24 GLU cc_start: 0.9480 (tp30) cc_final: 0.9115 (tm-30) REVERT: lA 106 LYS cc_start: 0.9675 (ptpt) cc_final: 0.9415 (ptpp) REVERT: lA 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9373 (mtpp) REVERT: lA 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9428 (mmmm) REVERT: lA 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9199 (mt) REVERT: w 10 GLU cc_start: 0.9612 (mm-30) cc_final: 0.9104 (mm-30) REVERT: w 13 LYS cc_start: 0.9704 (mtpp) cc_final: 0.9338 (mtmm) REVERT: mA 106 LYS cc_start: 0.9525 (ptpp) cc_final: 0.9235 (ptpp) REVERT: mA 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9416 (mmmm) REVERT: x 19 LEU cc_start: 0.9700 (mm) cc_final: 0.9458 (mm) REVERT: x 24 GLU cc_start: 0.9550 (tp30) cc_final: 0.9080 (tm-30) REVERT: nA 106 LYS cc_start: 0.9634 (ptpt) cc_final: 0.9397 (ptpp) REVERT: nA 110 GLU cc_start: 0.9651 (tt0) cc_final: 0.9248 (mt-10) REVERT: nA 113 LYS cc_start: 0.9664 (mttt) cc_final: 0.9342 (mtmm) REVERT: nA 117 LYS cc_start: 0.9752 (mmtp) cc_final: 0.9531 (mmmm) REVERT: nA 119 LEU cc_start: 0.9547 (mt) cc_final: 0.9268 (mt) REVERT: y 13 LYS cc_start: 0.9709 (mtpp) cc_final: 0.9217 (mtmm) REVERT: y 24 GLU cc_start: 0.9479 (tp30) cc_final: 0.9178 (tm-30) REVERT: oA 113 LYS cc_start: 0.9758 (mttt) cc_final: 0.9520 (mtpp) REVERT: oA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9510 (mmmm) REVERT: z 10 GLU cc_start: 0.9570 (tp30) cc_final: 0.8695 (mm-30) REVERT: z 13 LYS cc_start: 0.9745 (mtpp) cc_final: 0.9381 (mtmm) REVERT: z 19 LEU cc_start: 0.9726 (mm) cc_final: 0.9449 (mm) REVERT: z 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.9133 (tm-30) REVERT: z 24 GLU cc_start: 0.9559 (tp30) cc_final: 0.9263 (tm-30) REVERT: pA 110 GLU cc_start: 0.9676 (tt0) cc_final: 0.9348 (mt-10) REVERT: pA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9399 (mmmm) REVERT: pA 119 LEU cc_start: 0.9406 (mt) cc_final: 0.9057 (mt) outliers start: 0 outliers final: 0 residues processed: 1419 average time/residue: 0.1718 time to fit residues: 366.8860 Evaluate side-chains 1162 residues out of total 2184 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1162 time to evaluate : 0.792 ------------------------------------------------------------------------------- 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: 3.9990 chunk 90 optimal weight: 3.9990 chunk 188 optimal weight: 1.9990 chunk 108 optimal weight: 0.8980 chunk 83 optimal weight: 3.9990 chunk 60 optimal weight: 5.9990 chunk 31 optimal weight: 2.9990 chunk 130 optimal weight: 8.9990 chunk 181 optimal weight: 2.9990 chunk 111 optimal weight: 0.9980 chunk 69 optimal weight: 3.9990 overall best weight: 1.9786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** hA 101 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3028 r_free = 0.3028 target = 0.045887 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2633 r_free = 0.2633 target = 0.030668 restraints weight = 99245.676| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2689 r_free = 0.2689 target = 0.032319 restraints weight = 55121.495| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2726 r_free = 0.2726 target = 0.033479 restraints weight = 37096.781| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 4; iterations = 32)----------------| | r_work = 0.2750 r_free = 0.2750 target = 0.034289 restraints weight = 28088.063| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 5; iterations = 32)----------------| | r_work = 0.2766 r_free = 0.2766 target = 0.034837 restraints weight = 23095.631| |-----------------------------------------------------------------------------| r_work (final): 0.2770 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8672 moved from start: 0.5849 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.048 23504 Z= 0.172 Angle : 0.767 7.449 31512 Z= 0.439 Chirality : 0.041 0.158 3848 Planarity : 0.002 0.022 3952 Dihedral : 4.788 76.555 3120 Min Nonbonded Distance : 2.318 Molprobity Statistics. All-atom Clashscore : 13.28 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % Rotamer: Outliers : 0.00 % Allowed : 0.27 % Favored : 99.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z values with (uncertainties): Interpretation: poor |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores below are scaled independently, so they aren not related in a simple way. whole: 3.26 (0.14), residues: 2808 helix: 2.16 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile TYR 0.044 0.002 TYR Y 15 HIS 0.011 0.001 HISDA 122 Details of bonding type rmsd covalent geometry : bond 0.00380 (23504) covalent geometry : angle 0.76668 (31512) hydrogen bonds : bond 0.03664 ( 2496) hydrogen bonds : angle 4.58869 ( 7488) =============================================================================== Job complete usr+sys time: 5468.59 seconds wall clock time: 94 minutes 43.49 seconds (5683.49 seconds total)