Starting phenix.real_space_refine on Fri Jun 20 01:45:58 2025 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/cci-nas-00/data/ceres_data/6wl8_21817/06_2025/6wl8_21817.cif Found real_map, /net/cci-nas-00/data/ceres_data/6wl8_21817/06_2025/6wl8_21817.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/cci-nas-00/data/ceres_data/6wl8_21817/06_2025/6wl8_21817.map" default_real_map = "/net/cci-nas-00/data/ceres_data/6wl8_21817/06_2025/6wl8_21817.map" model { file = "/net/cci-nas-00/data/ceres_data/6wl8_21817/06_2025/6wl8_21817.cif" } default_model = "/net/cci-nas-00/data/ceres_data/6wl8_21817/06_2025/6wl8_21817.cif" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 3 Type Number sf(0) Gaussians C 15370 2.51 5 N 3922 2.21 5 O 4558 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 133 residue(s): 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5710/modules/chem_data/mon_lib" Total number of atoms: 23850 Number of models: 1 Model: "" Number of chains: 106 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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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: "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} Time building chain proxies: 15.22, per 1000 atoms: 0.64 Number of scatterers: 23850 At special positions: 0 Unit cell: (118.8, 117.72, 137.16, 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 4558 8.00 N 3922 7.00 C 15370 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 6.22 Conformation dependent library (CDL) restraints added in 3.1 seconds 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6148 Finding SS restraints... Secondary structure from input PDB file: 106 helices and 0 sheets defined 96.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 2.08 Creating SS restraints... Processing helix chain 'A' and resid 1 through 29 removed outlier: 3.533A 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 '2' and resid 102 through 129 Processing helix chain 'C' and resid 2 through 29 Processing helix chain '3' and resid 102 through 129 Processing helix chain 'D' and resid 2 through 29 Processing helix chain '4' and resid 102 through 129 Processing helix chain 'E' and resid 2 through 29 Processing helix chain '5' and resid 102 through 129 Processing helix chain 'F' and resid 2 through 29 Processing helix chain '6' and resid 102 through 129 Processing helix chain 'G' and resid 2 through 29 Processing helix chain '7' and resid 102 through 129 Processing helix chain 'H' and resid 2 through 29 Processing helix chain '8' and resid 102 through 129 Processing helix chain 'I' and resid 2 through 29 Processing helix chain '9' and resid 102 through 129 Processing helix chain 'J' and resid 2 through 29 Processing helix chain 'AA' and resid 102 through 129 Processing helix chain 'K' and resid 2 through 29 Processing helix chain 'BA' and resid 102 through 129 Processing helix chain 'L' and resid 2 through 29 Processing helix chain 'CA' and resid 102 through 129 Processing helix chain 'M' and resid 2 through 29 Processing helix chain 'DA' and resid 102 through 129 Processing helix chain 'N' and resid 2 through 29 Processing helix chain 'EA' and resid 102 through 129 Processing helix chain 'O' and resid 2 through 29 Processing helix chain 'FA' and resid 102 through 129 Processing helix chain 'P' and resid 2 through 29 Processing helix chain 'GA' and resid 102 through 129 Processing helix chain 'Q' and resid 2 through 29 Processing helix chain 'HA' and resid 102 through 129 Processing helix chain 'R' and resid 2 through 29 Processing helix chain 'IA' and resid 102 through 129 Processing helix chain 'S' and resid 2 through 29 Processing helix chain 'JA' and resid 102 through 129 Processing helix chain 'T' and resid 2 through 29 Processing helix chain 'KA' and resid 102 through 129 Processing helix chain 'U' and resid 2 through 29 Processing helix chain 'LA' and resid 102 through 129 Processing helix chain 'V' and resid 2 through 29 Processing helix chain 'MA' and resid 102 through 129 Processing helix chain 'W' and resid 2 through 29 Processing helix chain 'NA' and resid 102 through 129 Processing helix chain 'X' and resid 2 through 29 Processing helix chain 'OA' and resid 102 through 129 Processing helix chain 'Y' and resid 2 through 29 Processing helix chain 'PA' and resid 102 through 129 Processing helix chain 'Z' and resid 2 through 29 Processing helix chain 'QA' and resid 102 through 129 Processing helix chain 'a' and resid 2 through 29 Processing helix chain 'RA' and resid 102 through 129 removed outlier: 3.520A pdb=" N GLNRA 129 " --> pdb=" O ILERA 125 " (cutoff:3.500A) Processing helix chain 'b' and resid 2 through 29 Processing helix chain 'SA' and resid 102 through 129 Processing helix chain 'c' and resid 2 through 29 Processing helix chain 'TA' and resid 102 through 129 Processing helix chain 'd' and resid 2 through 29 Processing helix chain 'UA' and resid 102 through 129 Processing helix chain 'e' and resid 2 through 29 Processing helix chain 'VA' and resid 102 through 129 Processing helix chain 'f' and resid 2 through 29 Processing helix chain 'WA' and resid 102 through 129 Processing helix chain 'g' and resid 2 through 29 Processing helix chain 'XA' and resid 102 through 129 Processing helix chain 'h' and resid 2 through 29 Processing helix chain 'YA' and resid 102 through 129 Processing helix chain 'i' and resid 2 through 29 Processing helix chain 'ZA' and resid 102 through 129 Processing helix chain 'j' and resid 2 through 29 Processing helix chain 'aA' and resid 102 through 129 Processing helix chain 'k' and resid 2 through 29 Processing helix chain 'bA' and resid 102 through 129 Processing helix chain 'l' and resid 2 through 29 Processing helix chain 'cA' and resid 102 through 129 Processing helix chain 'm' and resid 2 through 29 Processing helix chain 'dA' and resid 102 through 129 Processing helix chain 'n' and resid 2 through 29 removed outlier: 3.641A pdb=" N GLN n 29 " --> pdb=" O ILE n 25 " (cutoff:3.500A) Processing helix chain 'eA' and resid 102 through 129 Processing helix chain 'o' and resid 2 through 29 Processing helix chain 'fA' and resid 102 through 129 Processing helix chain 'p' and resid 2 through 29 Processing helix chain 'gA' and resid 102 through 129 Processing helix chain 'q' and resid 2 through 29 Processing helix chain 'hA' and resid 102 through 129 Processing helix chain 'r' and resid 2 through 29 Processing helix chain 'iA' and resid 102 through 129 Processing helix chain 's' and resid 2 through 29 Processing helix chain 'jA' and resid 102 through 129 Processing helix chain 't' and resid 2 through 28 Processing helix chain 'kA' and resid 102 through 129 Processing helix chain 'u' and resid 2 through 29 Processing helix chain 'lA' and resid 102 through 129 Processing helix chain 'v' and resid 2 through 29 removed outlier: 3.613A pdb=" N GLN v 29 " --> pdb=" O ILE v 25 " (cutoff:3.500A) Processing helix chain 'mA' and resid 102 through 129 Processing helix chain 'w' and resid 2 through 29 Processing helix chain 'nA' and resid 102 through 129 Processing helix chain 'x' and resid 2 through 29 Processing helix chain 'oA' and resid 102 through 129 Processing helix chain 'y' and resid 2 through 29 Processing helix chain 'pA' and resid 102 through 129 Processing helix chain 'z' and resid 2 through 29 Processing helix chain 'qA' and resid 102 through 129 Processing helix chain '1' and resid 2 through 29 Processing helix chain 'rA' and resid 102 through 129 2540 hydrogen bonds defined for protein. 7620 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: 8.13 Time building geometry restraints manager: 7.32 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: 4452 1.29 - 1.35: 3419 1.35 - 1.42: 1033 1.42 - 1.48: 3145 1.48 - 1.54: 11907 Bond restraints: 23956 Sorted by residual: bond pdb=" CG1 ILE h 25 " pdb=" CD1 ILE h 25 " ideal model delta sigma weight residual 1.513 1.462 0.051 3.90e-02 6.57e+02 1.69e+00 bond pdb=" CG1 ILE A 25 " pdb=" CD1 ILE A 25 " ideal model delta sigma weight residual 1.513 1.463 0.050 3.90e-02 6.57e+02 1.67e+00 bond pdb=" CG1 ILE E 25 " pdb=" CD1 ILE E 25 " ideal model delta sigma weight residual 1.513 1.463 0.050 3.90e-02 6.57e+02 1.62e+00 bond pdb=" CG1 ILE O 25 " pdb=" CD1 ILE O 25 " ideal model delta sigma weight residual 1.513 1.464 0.049 3.90e-02 6.57e+02 1.57e+00 bond pdb=" CG1 ILE G 25 " pdb=" CD1 ILE G 25 " ideal model delta sigma weight residual 1.513 1.466 0.047 3.90e-02 6.57e+02 1.48e+00 ... (remaining 23951 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.04: 29639 1.04 - 2.07: 1939 2.07 - 3.11: 362 3.11 - 4.14: 125 4.14 - 5.18: 53 Bond angle restraints: 32118 Sorted by residual: angle pdb=" C ILE X 25 " pdb=" CA ILE X 25 " pdb=" CB ILE X 25 " ideal model delta sigma weight residual 111.97 108.70 3.27 1.28e+00 6.10e-01 6.54e+00 angle pdb=" C ILE F 25 " pdb=" CA ILE F 25 " pdb=" CB ILE F 25 " ideal model delta sigma weight residual 111.97 108.79 3.18 1.28e+00 6.10e-01 6.17e+00 angle pdb=" C ILE W 25 " pdb=" CA ILE W 25 " pdb=" CB ILE W 25 " ideal model delta sigma weight residual 111.97 108.83 3.14 1.28e+00 6.10e-01 6.03e+00 angle pdb=" C ILE p 25 " pdb=" CA ILE p 25 " pdb=" CB ILE p 25 " ideal model delta sigma weight residual 111.97 109.13 2.84 1.28e+00 6.10e-01 4.93e+00 angle pdb=" C ILE H 25 " pdb=" CA ILE H 25 " pdb=" CB ILE H 25 " ideal model delta sigma weight residual 111.97 109.21 2.76 1.28e+00 6.10e-01 4.64e+00 ... (remaining 32113 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.62: 13110 15.62 - 31.24: 1605 31.24 - 46.86: 445 46.86 - 62.48: 36 62.48 - 78.10: 68 Dihedral angle restraints: 15264 sinusoidal: 6042 harmonic: 9222 Sorted by residual: dihedral pdb=" CB GLU k 6 " pdb=" CG GLU k 6 " pdb=" CD GLU k 6 " pdb=" OE1 GLU k 6 " ideal model delta sinusoidal sigma weight residual 0.00 78.10 -78.10 1 3.00e+01 1.11e-03 8.47e+00 dihedral pdb=" CB GLU D 6 " pdb=" CG GLU D 6 " pdb=" CD GLU D 6 " pdb=" OE1 GLU D 6 " ideal model delta sinusoidal sigma weight residual 0.00 77.97 -77.97 1 3.00e+01 1.11e-03 8.44e+00 dihedral pdb=" CB GLU Y 6 " pdb=" CG GLU Y 6 " pdb=" CD GLU Y 6 " pdb=" OE1 GLU Y 6 " ideal model delta sinusoidal sigma weight residual 0.00 77.74 -77.74 1 3.00e+01 1.11e-03 8.40e+00 ... (remaining 15261 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 2938 0.042 - 0.085: 641 0.085 - 0.127: 237 0.127 - 0.170: 55 0.170 - 0.212: 51 Chirality restraints: 3922 Sorted by residual: chirality pdb=" CG LEU B 12 " pdb=" CB LEU B 12 " pdb=" CD1 LEU B 12 " pdb=" CD2 LEU B 12 " both_signs ideal model delta sigma weight residual False -2.59 -2.38 -0.21 2.00e-01 2.50e+01 1.12e+00 chirality pdb=" CG LEU B 19 " pdb=" CB LEU B 19 " pdb=" CD1 LEU B 19 " pdb=" CD2 LEU B 19 " both_signs ideal model delta sigma weight residual False -2.59 -2.39 -0.20 2.00e-01 2.50e+01 1.04e+00 chirality pdb=" CG LEU n 12 " pdb=" CB LEU n 12 " pdb=" CD1 LEU n 12 " pdb=" CD2 LEU n 12 " both_signs ideal model delta sigma weight residual False -2.59 -2.39 -0.20 2.00e-01 2.50e+01 1.02e+00 ... (remaining 3919 not shown) Planarity restraints: 4028 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ILEAA 125 " 0.007 2.00e-02 2.50e+03 1.30e-02 1.69e+00 pdb=" C ILEAA 125 " -0.022 2.00e-02 2.50e+03 pdb=" O ILEAA 125 " 0.008 2.00e-02 2.50e+03 pdb=" N LEUAA 126 " 0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILEXA 125 " 0.006 2.00e-02 2.50e+03 1.24e-02 1.54e+00 pdb=" C ILEXA 125 " -0.021 2.00e-02 2.50e+03 pdb=" O ILEXA 125 " 0.008 2.00e-02 2.50e+03 pdb=" N LEUXA 126 " 0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILESA 125 " 0.006 2.00e-02 2.50e+03 1.22e-02 1.48e+00 pdb=" C ILESA 125 " -0.021 2.00e-02 2.50e+03 pdb=" O ILESA 125 " 0.008 2.00e-02 2.50e+03 pdb=" N LEUSA 126 " 0.007 2.00e-02 2.50e+03 ... (remaining 4025 not shown) Histogram of nonbonded interaction distances: 2.39 - 2.90: 7580 2.90 - 3.40: 25771 3.40 - 3.90: 38370 3.90 - 4.40: 43504 4.40 - 4.90: 66795 Nonbonded interactions: 182020 Sorted by model distance: nonbonded pdb=" O GLN B 29 " pdb=" N GLN X 1 " model vdw 2.395 3.120 nonbonded pdb=" O GLN R 29 " pdb=" N GLN n 1 " model vdw 2.404 3.120 nonbonded pdb=" N GLN Y 1 " pdb=" O GLN u 29 " model vdw 2.404 3.120 nonbonded pdb=" N GLN a 1 " pdb=" O GLN w 29 " model vdw 2.407 3.120 nonbonded pdb=" O GLN A 29 " pdb=" N GLN V 1 " model vdw 2.409 3.120 ... (remaining 182015 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 'qA' selection = chain 'r' selection = chain 'rA' 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: 2.320 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 1.020 Check model and map are aligned: 0.170 Set scattering table: 0.240 Process input model: 54.450 Find NCS groups from input model: 1.480 Set up NCS constraints: 0.350 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:2.710 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 62.760 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8605 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 : 0.005 0.051 23956 Z= 0.217 Angle : 0.653 5.180 32118 Z= 0.368 Chirality : 0.047 0.212 3922 Planarity : 0.004 0.013 4028 Dihedral : 15.478 78.099 9116 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 2.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 8.76 % Favored : 91.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.08 (0.11), residues: 2862 helix: -0.52 (0.07), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HISYA 122 TYR 0.009 0.001 TYR z 15 Details of bonding type rmsd hydrogen bonds : bond 0.08818 ( 2540) hydrogen bonds : angle 4.80262 ( 7620) covalent geometry : bond 0.00516 (23956) covalent geometry : angle 0.65319 (32118) *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1721 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1721 time to evaluate : 2.639 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 1 GLN cc_start: 0.9310 (mt0) cc_final: 0.9035 (tt0) REVERT: A 6 GLU cc_start: 0.9306 (tp30) cc_final: 0.8797 (tp30) REVERT: A 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.9167 (mm-30) REVERT: A 13 LYS cc_start: 0.9732 (mttt) cc_final: 0.9472 (mtpp) REVERT: A 24 GLU cc_start: 0.9256 (tm-30) cc_final: 0.8992 (tm-30) REVERT: A 27 LYS cc_start: 0.8902 (tttt) cc_final: 0.8529 (ptmm) REVERT: 0 103 LYS cc_start: 0.9233 (mttt) cc_final: 0.8281 (mtpp) REVERT: 0 117 LYS cc_start: 0.9717 (mttt) cc_final: 0.9374 (mmmm) REVERT: 0 120 GLU cc_start: 0.9561 (mt-10) cc_final: 0.9018 (mt-10) REVERT: B 6 GLU cc_start: 0.9367 (tp30) cc_final: 0.8460 (tp30) REVERT: B 10 GLU cc_start: 0.9637 (mm-30) cc_final: 0.8942 (mm-30) REVERT: B 13 LYS cc_start: 0.9705 (mttt) cc_final: 0.9493 (mtpp) REVERT: B 24 GLU cc_start: 0.9408 (tm-30) cc_final: 0.8580 (tm-30) REVERT: B 27 LYS cc_start: 0.9051 (tttt) cc_final: 0.8631 (ptmm) REVERT: 2 113 LYS cc_start: 0.9561 (mttt) cc_final: 0.9345 (mtpp) REVERT: 2 117 LYS cc_start: 0.9726 (mttt) cc_final: 0.9303 (mmmm) REVERT: 2 120 GLU cc_start: 0.9548 (mt-10) cc_final: 0.9158 (pt0) REVERT: C 6 GLU cc_start: 0.9280 (tp30) cc_final: 0.8490 (tp30) REVERT: C 10 GLU cc_start: 0.9640 (mm-30) cc_final: 0.9037 (mm-30) REVERT: C 13 LYS cc_start: 0.9730 (mttt) cc_final: 0.9509 (ttmm) REVERT: C 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8830 (tm-30) REVERT: C 27 LYS cc_start: 0.9155 (tttt) cc_final: 0.8938 (ptmm) REVERT: 3 119 LEU cc_start: 0.9470 (mt) cc_final: 0.9225 (mt) REVERT: 3 120 GLU cc_start: 0.9527 (mt-10) cc_final: 0.9235 (tp30) REVERT: D 6 GLU cc_start: 0.9257 (tp30) cc_final: 0.8936 (tp30) REVERT: D 24 GLU cc_start: 0.9400 (tm-30) cc_final: 0.8662 (tm-30) REVERT: D 27 LYS cc_start: 0.9123 (tttt) cc_final: 0.8791 (ptmm) REVERT: 4 119 LEU cc_start: 0.9497 (mt) cc_final: 0.8977 (mt) REVERT: 4 120 GLU cc_start: 0.9582 (mt-10) cc_final: 0.9301 (tp30) REVERT: E 6 GLU cc_start: 0.9338 (tp30) cc_final: 0.8885 (tp30) REVERT: E 8 ASP cc_start: 0.9522 (m-30) cc_final: 0.9280 (m-30) REVERT: E 24 GLU cc_start: 0.9276 (tm-30) cc_final: 0.8582 (tm-30) REVERT: E 27 LYS cc_start: 0.9185 (tttt) cc_final: 0.8906 (ptmm) REVERT: 5 103 LYS cc_start: 0.9170 (mttt) cc_final: 0.8907 (mtmm) REVERT: 5 117 LYS cc_start: 0.9737 (mttt) cc_final: 0.9233 (mmmm) REVERT: 5 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9289 (mt) REVERT: 5 120 GLU cc_start: 0.9537 (mt-10) cc_final: 0.9031 (pt0) REVERT: 5 124 GLU cc_start: 0.9158 (pp20) cc_final: 0.8528 (pp20) REVERT: 5 127 LYS cc_start: 0.9530 (tppp) cc_final: 0.9283 (tppp) REVERT: F 6 GLU cc_start: 0.9335 (tp30) cc_final: 0.8604 (tp30) REVERT: F 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.9080 (mm-30) REVERT: F 13 LYS cc_start: 0.9704 (mttt) cc_final: 0.9494 (ttmm) REVERT: F 24 GLU cc_start: 0.9282 (tm-30) cc_final: 0.8625 (tm-30) REVERT: F 27 LYS cc_start: 0.9144 (tttt) cc_final: 0.8826 (ptmm) REVERT: 6 110 GLU cc_start: 0.9458 (mt-10) cc_final: 0.9242 (tp30) REVERT: 6 113 LYS cc_start: 0.9617 (mttt) cc_final: 0.9387 (mtpp) REVERT: 6 117 LYS cc_start: 0.9737 (mttt) cc_final: 0.9481 (mmmm) REVERT: 6 120 GLU cc_start: 0.9545 (mt-10) cc_final: 0.9037 (mt-10) REVERT: 6 124 GLU cc_start: 0.9041 (pp20) cc_final: 0.8816 (pp20) REVERT: 6 125 ILE cc_start: 0.9715 (tp) cc_final: 0.9400 (pt) REVERT: G 6 GLU cc_start: 0.9288 (tp30) cc_final: 0.8802 (tp30) REVERT: G 10 GLU cc_start: 0.9659 (mm-30) cc_final: 0.9249 (mm-30) REVERT: G 13 LYS cc_start: 0.9729 (mttt) cc_final: 0.9455 (mtpp) REVERT: G 24 GLU cc_start: 0.9222 (tm-30) cc_final: 0.8401 (tm-30) REVERT: G 27 LYS cc_start: 0.9143 (tttt) cc_final: 0.8834 (ptmm) REVERT: 7 110 GLU cc_start: 0.9374 (mt-10) cc_final: 0.9151 (tp30) REVERT: 7 118 ILE cc_start: 0.9397 (mt) cc_final: 0.9184 (mm) REVERT: 7 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9296 (mt) REVERT: 7 120 GLU cc_start: 0.9526 (mt-10) cc_final: 0.9134 (tp30) REVERT: H 10 GLU cc_start: 0.9654 (mm-30) cc_final: 0.8821 (mm-30) REVERT: H 13 LYS cc_start: 0.9768 (mttt) cc_final: 0.9247 (mtmm) REVERT: H 27 LYS cc_start: 0.9156 (tttt) cc_final: 0.8886 (ptmm) REVERT: 8 110 GLU cc_start: 0.9463 (mt-10) cc_final: 0.9260 (tp30) REVERT: 8 120 GLU cc_start: 0.9509 (mt-10) cc_final: 0.9259 (tp30) REVERT: I 1 GLN cc_start: 0.9199 (mt0) cc_final: 0.8956 (tt0) REVERT: I 6 GLU cc_start: 0.9338 (tp30) cc_final: 0.8418 (tp30) REVERT: I 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9000 (mm-30) REVERT: I 13 LYS cc_start: 0.9721 (mttt) cc_final: 0.9374 (mtpp) REVERT: 9 117 LYS cc_start: 0.9694 (mttt) cc_final: 0.9424 (mmmm) REVERT: 9 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9165 (mt) REVERT: 9 120 GLU cc_start: 0.9425 (mt-10) cc_final: 0.8793 (mt-10) REVERT: J 1 GLN cc_start: 0.9295 (mt0) cc_final: 0.9056 (tt0) REVERT: J 6 GLU cc_start: 0.9253 (tp30) cc_final: 0.8739 (tp30) REVERT: J 10 GLU cc_start: 0.9650 (mm-30) cc_final: 0.9356 (mm-30) REVERT: J 27 LYS cc_start: 0.9157 (tttt) cc_final: 0.8922 (ptmm) REVERT: AA 103 LYS cc_start: 0.9213 (mttt) cc_final: 0.8159 (mtpp) REVERT: AA 113 LYS cc_start: 0.9562 (mttt) cc_final: 0.9348 (mtpp) REVERT: AA 120 GLU cc_start: 0.9428 (mt-10) cc_final: 0.9151 (tp30) REVERT: K 6 GLU cc_start: 0.9320 (tp30) cc_final: 0.8131 (tp30) REVERT: K 10 GLU cc_start: 0.9605 (mm-30) cc_final: 0.8832 (mm-30) REVERT: K 27 LYS cc_start: 0.9031 (tttt) cc_final: 0.8741 (ptmm) REVERT: BA 120 GLU cc_start: 0.9535 (mt-10) cc_final: 0.9254 (tp30) REVERT: L 6 GLU cc_start: 0.9348 (tp30) cc_final: 0.8738 (tp30) REVERT: L 10 GLU cc_start: 0.9597 (mm-30) cc_final: 0.9264 (mm-30) REVERT: L 13 LYS cc_start: 0.9731 (mttt) cc_final: 0.9504 (ttmm) REVERT: L 27 LYS cc_start: 0.9166 (tttt) cc_final: 0.8861 (ptmm) REVERT: CA 103 LYS cc_start: 0.9180 (mttt) cc_final: 0.8847 (mtmm) REVERT: CA 117 LYS cc_start: 0.9756 (mttt) cc_final: 0.9416 (mmmm) REVERT: CA 120 GLU cc_start: 0.9581 (mt-10) cc_final: 0.9052 (mp0) REVERT: CA 125 ILE cc_start: 0.9699 (tp) cc_final: 0.9492 (tp) REVERT: CA 129 GLN cc_start: 0.8880 (mt0) cc_final: 0.8538 (mt0) REVERT: M 6 GLU cc_start: 0.9314 (tp30) cc_final: 0.8512 (tp30) REVERT: M 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.8985 (mm-30) REVERT: M 13 LYS cc_start: 0.9691 (mttt) cc_final: 0.9389 (mtpp) REVERT: M 15 TYR cc_start: 0.9578 (t80) cc_final: 0.9228 (t80) REVERT: M 24 GLU cc_start: 0.9368 (tm-30) cc_final: 0.8876 (tm-30) REVERT: M 27 LYS cc_start: 0.9127 (tttt) cc_final: 0.8854 (ptmm) REVERT: DA 110 GLU cc_start: 0.9501 (mt-10) cc_final: 0.9235 (tp30) REVERT: DA 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9327 (mt) REVERT: DA 127 LYS cc_start: 0.9531 (tppp) cc_final: 0.9328 (tppp) REVERT: N 6 GLU cc_start: 0.9386 (tp30) cc_final: 0.8826 (tp30) REVERT: N 10 GLU cc_start: 0.9635 (mm-30) cc_final: 0.9190 (mm-30) REVERT: N 15 TYR cc_start: 0.9630 (t80) cc_final: 0.9383 (t80) REVERT: N 24 GLU cc_start: 0.9158 (tm-30) cc_final: 0.8621 (tm-30) REVERT: N 27 LYS cc_start: 0.9182 (tttt) cc_final: 0.8867 (ptmm) REVERT: EA 113 LYS cc_start: 0.9598 (mttt) cc_final: 0.9216 (mtpp) REVERT: EA 117 LYS cc_start: 0.9734 (mttt) cc_final: 0.9292 (mmmm) REVERT: EA 120 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9142 (pt0) REVERT: EA 127 LYS cc_start: 0.9613 (tppp) cc_final: 0.9396 (tppp) REVERT: O 6 GLU cc_start: 0.9386 (tp30) cc_final: 0.8660 (tp30) REVERT: O 10 GLU cc_start: 0.9658 (mm-30) cc_final: 0.8988 (mm-30) REVERT: O 13 LYS cc_start: 0.9672 (mttt) cc_final: 0.9357 (mtpp) REVERT: O 24 GLU cc_start: 0.9333 (tm-30) cc_final: 0.8501 (tm-30) REVERT: O 27 LYS cc_start: 0.9138 (tttt) cc_final: 0.8886 (ptmm) REVERT: FA 103 LYS cc_start: 0.9202 (mttt) cc_final: 0.8873 (mtmm) REVERT: FA 118 ILE cc_start: 0.9386 (mt) cc_final: 0.9162 (mm) REVERT: FA 120 GLU cc_start: 0.9577 (mt-10) cc_final: 0.9317 (tp30) REVERT: FA 127 LYS cc_start: 0.9550 (tppp) cc_final: 0.9349 (tppp) REVERT: P 13 LYS cc_start: 0.9746 (mttt) cc_final: 0.9495 (ttmm) REVERT: P 24 GLU cc_start: 0.9311 (tm-30) cc_final: 0.8857 (tm-30) REVERT: P 27 LYS cc_start: 0.9185 (tttt) cc_final: 0.8921 (ptmm) REVERT: GA 103 LYS cc_start: 0.9187 (mttt) cc_final: 0.8911 (mtmm) REVERT: GA 117 LYS cc_start: 0.9723 (mttt) cc_final: 0.9461 (mmmm) REVERT: GA 120 GLU cc_start: 0.9492 (mt-10) cc_final: 0.8896 (mt-10) REVERT: Q 6 GLU cc_start: 0.9280 (tp30) cc_final: 0.8553 (tp30) REVERT: Q 10 GLU cc_start: 0.9573 (mm-30) cc_final: 0.9059 (mm-30) REVERT: Q 13 LYS cc_start: 0.9732 (mttt) cc_final: 0.9498 (mtpp) REVERT: Q 24 GLU cc_start: 0.9329 (tm-30) cc_final: 0.8478 (tm-30) REVERT: Q 27 LYS cc_start: 0.9077 (tttt) cc_final: 0.8726 (ptmm) REVERT: HA 120 GLU cc_start: 0.9578 (mt-10) cc_final: 0.9298 (tp30) REVERT: HA 126 LEU cc_start: 0.8936 (mp) cc_final: 0.8579 (mp) REVERT: R 6 GLU cc_start: 0.9241 (tp30) cc_final: 0.8350 (tp30) REVERT: R 10 GLU cc_start: 0.9641 (mm-30) cc_final: 0.8957 (mm-30) REVERT: R 24 GLU cc_start: 0.9360 (tm-30) cc_final: 0.8904 (tm-30) REVERT: R 27 LYS cc_start: 0.9091 (tttt) cc_final: 0.8842 (ptmm) REVERT: IA 117 LYS cc_start: 0.9777 (mttt) cc_final: 0.9401 (mmmm) REVERT: IA 120 GLU cc_start: 0.9580 (mt-10) cc_final: 0.9114 (pt0) REVERT: S 6 GLU cc_start: 0.9268 (tp30) cc_final: 0.8628 (tp30) REVERT: S 10 GLU cc_start: 0.9600 (mm-30) cc_final: 0.9106 (mm-30) REVERT: S 13 LYS cc_start: 0.9734 (mttt) cc_final: 0.9423 (mtpp) REVERT: JA 113 LYS cc_start: 0.9544 (mttt) cc_final: 0.9340 (mtpp) REVERT: JA 120 GLU cc_start: 0.9556 (mt-10) cc_final: 0.9082 (tp30) REVERT: JA 124 GLU cc_start: 0.9146 (pp20) cc_final: 0.8403 (pp20) REVERT: JA 127 LYS cc_start: 0.9556 (tppp) cc_final: 0.9341 (tppp) REVERT: T 1 GLN cc_start: 0.9393 (mt0) cc_final: 0.9038 (tt0) REVERT: T 6 GLU cc_start: 0.9237 (tp30) cc_final: 0.8856 (tp30) REVERT: T 27 LYS cc_start: 0.9276 (tttt) cc_final: 0.8813 (ptmm) REVERT: KA 117 LYS cc_start: 0.9748 (mttt) cc_final: 0.9424 (mmmm) REVERT: KA 120 GLU cc_start: 0.9517 (mt-10) cc_final: 0.9134 (mt-10) REVERT: U 6 GLU cc_start: 0.9282 (tp30) cc_final: 0.8267 (tp30) REVERT: U 10 GLU cc_start: 0.9663 (mm-30) cc_final: 0.9109 (mm-30) REVERT: U 19 LEU cc_start: 0.9506 (mm) cc_final: 0.9144 (mm) REVERT: U 24 GLU cc_start: 0.9341 (tm-30) cc_final: 0.8914 (tm-30) REVERT: LA 120 GLU cc_start: 0.9511 (mt-10) cc_final: 0.9085 (tp30) REVERT: V 6 GLU cc_start: 0.9347 (tp30) cc_final: 0.8730 (tp30) REVERT: V 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9216 (mm-30) REVERT: V 13 LYS cc_start: 0.9720 (mttt) cc_final: 0.9424 (mtpp) REVERT: V 24 GLU cc_start: 0.9213 (tm-30) cc_final: 0.8646 (tm-30) REVERT: V 27 LYS cc_start: 0.9230 (tttt) cc_final: 0.8862 (ptmm) REVERT: MA 113 LYS cc_start: 0.9586 (mttt) cc_final: 0.9257 (mmmm) REVERT: MA 120 GLU cc_start: 0.9564 (mt-10) cc_final: 0.9353 (mt-10) REVERT: MA 127 LYS cc_start: 0.9588 (tppp) cc_final: 0.9349 (tppt) REVERT: W 6 GLU cc_start: 0.9300 (tp30) cc_final: 0.8721 (tp30) REVERT: W 10 GLU cc_start: 0.9679 (mm-30) cc_final: 0.9235 (mm-30) REVERT: W 13 LYS cc_start: 0.9720 (mttt) cc_final: 0.9454 (mtpt) REVERT: W 24 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8777 (tm-30) REVERT: W 27 LYS cc_start: 0.9184 (tttt) cc_final: 0.8948 (ptmm) REVERT: NA 113 LYS cc_start: 0.9557 (mttt) cc_final: 0.9316 (mtpp) REVERT: NA 117 LYS cc_start: 0.9750 (mttt) cc_final: 0.9339 (mmmm) REVERT: NA 120 GLU cc_start: 0.9539 (mt-10) cc_final: 0.9128 (pt0) REVERT: NA 127 LYS cc_start: 0.9575 (tppp) cc_final: 0.9364 (tppp) REVERT: X 6 GLU cc_start: 0.9360 (tp30) cc_final: 0.8729 (tp30) REVERT: X 10 GLU cc_start: 0.9662 (mm-30) cc_final: 0.8972 (mm-30) REVERT: X 24 GLU cc_start: 0.9315 (tm-30) cc_final: 0.8725 (tm-30) REVERT: X 27 LYS cc_start: 0.9063 (tttt) cc_final: 0.8736 (ptmm) REVERT: OA 103 LYS cc_start: 0.9173 (mttt) cc_final: 0.8109 (mtmm) REVERT: OA 113 LYS cc_start: 0.9593 (mttt) cc_final: 0.9340 (mtpp) REVERT: OA 124 GLU cc_start: 0.9108 (pp20) cc_final: 0.8256 (pp20) REVERT: OA 125 ILE cc_start: 0.9669 (tp) cc_final: 0.9428 (mm) REVERT: Y 6 GLU cc_start: 0.9333 (tp30) cc_final: 0.8672 (tp30) REVERT: Y 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9158 (mm-30) REVERT: Y 13 LYS cc_start: 0.9714 (mttt) cc_final: 0.9437 (mtpp) REVERT: Y 24 GLU cc_start: 0.9366 (tm-30) cc_final: 0.8548 (tm-30) REVERT: Y 27 LYS cc_start: 0.9131 (tttt) cc_final: 0.8788 (ptmm) REVERT: PA 124 GLU cc_start: 0.9132 (pp20) cc_final: 0.8840 (pp20) REVERT: PA 127 LYS cc_start: 0.9574 (tppp) cc_final: 0.9346 (tppp) REVERT: Z 6 GLU cc_start: 0.9307 (tp30) cc_final: 0.8510 (tp30) REVERT: Z 8 ASP cc_start: 0.9488 (m-30) cc_final: 0.9280 (m-30) REVERT: Z 10 GLU cc_start: 0.9667 (mm-30) cc_final: 0.9149 (mm-30) REVERT: Z 13 LYS cc_start: 0.9714 (mttt) cc_final: 0.9405 (mtpp) REVERT: Z 24 GLU cc_start: 0.9257 (tm-30) cc_final: 0.8694 (tm-30) REVERT: Z 27 LYS cc_start: 0.9199 (tttt) cc_final: 0.8975 (ptmm) REVERT: QA 120 GLU cc_start: 0.9504 (mt-10) cc_final: 0.9172 (tp30) REVERT: a 6 GLU cc_start: 0.9393 (tp30) cc_final: 0.8446 (tp30) REVERT: a 10 GLU cc_start: 0.9689 (mm-30) cc_final: 0.8823 (mm-30) REVERT: a 13 LYS cc_start: 0.9768 (mttt) cc_final: 0.9506 (mtpp) REVERT: a 24 GLU cc_start: 0.9324 (tm-30) cc_final: 0.8417 (tm-30) REVERT: RA 117 LYS cc_start: 0.9747 (mttt) cc_final: 0.9423 (mmmm) REVERT: RA 120 GLU cc_start: 0.9521 (mt-10) cc_final: 0.9048 (mt-10) REVERT: RA 127 LYS cc_start: 0.9513 (tppp) cc_final: 0.9264 (tppp) REVERT: b 6 GLU cc_start: 0.9339 (tp30) cc_final: 0.8470 (tp30) REVERT: b 10 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9006 (mm-30) REVERT: b 27 LYS cc_start: 0.9223 (tttt) cc_final: 0.8914 (ttpt) REVERT: SA 110 GLU cc_start: 0.9438 (mt-10) cc_final: 0.9221 (tp30) REVERT: SA 120 GLU cc_start: 0.9491 (mt-10) cc_final: 0.9140 (tp30) REVERT: SA 125 ILE cc_start: 0.9609 (mm) cc_final: 0.9351 (pt) REVERT: c 6 GLU cc_start: 0.9243 (tp30) cc_final: 0.8601 (tp30) REVERT: c 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9178 (mm-30) REVERT: c 13 LYS cc_start: 0.9683 (mttt) cc_final: 0.9402 (mtpp) REVERT: c 24 GLU cc_start: 0.9367 (tm-30) cc_final: 0.8552 (tm-30) REVERT: c 27 LYS cc_start: 0.9204 (tttt) cc_final: 0.8826 (ptmm) REVERT: TA 120 GLU cc_start: 0.9595 (mt-10) cc_final: 0.9145 (tp30) REVERT: d 6 GLU cc_start: 0.9340 (tp30) cc_final: 0.8355 (tp30) REVERT: d 10 GLU cc_start: 0.9661 (mm-30) cc_final: 0.9072 (mm-30) REVERT: d 13 LYS cc_start: 0.9744 (mttt) cc_final: 0.9425 (mtpp) REVERT: UA 120 GLU cc_start: 0.9551 (mt-10) cc_final: 0.9316 (tp30) REVERT: UA 127 LYS cc_start: 0.9499 (tppp) cc_final: 0.9170 (tppt) REVERT: e 10 GLU cc_start: 0.9671 (mm-30) cc_final: 0.9324 (mm-30) REVERT: e 13 LYS cc_start: 0.9774 (mttt) cc_final: 0.9483 (ttmm) REVERT: VA 113 LYS cc_start: 0.9576 (mttt) cc_final: 0.9355 (mtpp) REVERT: VA 117 LYS cc_start: 0.9758 (mttt) cc_final: 0.9389 (mmmm) REVERT: VA 119 LEU cc_start: 0.9552 (mt) cc_final: 0.9317 (mt) REVERT: VA 120 GLU cc_start: 0.9563 (mt-10) cc_final: 0.9059 (pt0) REVERT: f 6 GLU cc_start: 0.9386 (tp30) cc_final: 0.8667 (tp30) REVERT: f 10 GLU cc_start: 0.9646 (mm-30) cc_final: 0.9037 (mm-30) REVERT: f 24 GLU cc_start: 0.9094 (tm-30) cc_final: 0.8651 (tm-30) REVERT: f 27 LYS cc_start: 0.9222 (tttt) cc_final: 0.8821 (ptmm) REVERT: WA 110 GLU cc_start: 0.9434 (mt-10) cc_final: 0.9234 (tp30) REVERT: WA 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9186 (mt) REVERT: WA 120 GLU cc_start: 0.9517 (mt-10) cc_final: 0.9105 (tp30) REVERT: WA 127 LYS cc_start: 0.9539 (tppp) cc_final: 0.9284 (tppp) REVERT: g 6 GLU cc_start: 0.9352 (tp30) cc_final: 0.8550 (mm-30) REVERT: g 10 GLU cc_start: 0.9650 (mm-30) cc_final: 0.8918 (mm-30) REVERT: g 27 LYS cc_start: 0.9127 (tttt) cc_final: 0.8904 (ptmm) REVERT: XA 120 GLU cc_start: 0.9547 (mt-10) cc_final: 0.9259 (mt-10) REVERT: XA 124 GLU cc_start: 0.9516 (mm-30) cc_final: 0.9272 (mm-30) REVERT: XA 127 LYS cc_start: 0.9496 (tppp) cc_final: 0.9259 (tppp) REVERT: h 6 GLU cc_start: 0.9225 (tp30) cc_final: 0.8814 (tp30) REVERT: h 13 LYS cc_start: 0.9709 (mttt) cc_final: 0.9441 (mtpp) REVERT: h 15 TYR cc_start: 0.9530 (t80) cc_final: 0.9313 (t80) REVERT: h 24 GLU cc_start: 0.9184 (tm-30) cc_final: 0.8624 (tm-30) REVERT: h 27 LYS cc_start: 0.9202 (tttt) cc_final: 0.8808 (ptmm) REVERT: YA 103 LYS cc_start: 0.9282 (mttt) cc_final: 0.8309 (mtpp) REVERT: YA 117 LYS cc_start: 0.9727 (mttt) cc_final: 0.9415 (mmmm) REVERT: YA 120 GLU cc_start: 0.9526 (mt-10) cc_final: 0.8945 (pt0) REVERT: YA 124 GLU cc_start: 0.9545 (mm-30) cc_final: 0.9221 (mm-30) REVERT: YA 125 ILE cc_start: 0.9607 (mm) cc_final: 0.9367 (mm) REVERT: i 10 GLU cc_start: 0.9655 (mm-30) cc_final: 0.9227 (mm-30) REVERT: i 13 LYS cc_start: 0.9739 (mttt) cc_final: 0.9538 (ttmm) REVERT: i 27 LYS cc_start: 0.9090 (tttt) cc_final: 0.8704 (ptmm) REVERT: ZA 103 LYS cc_start: 0.9226 (mttt) cc_final: 0.8975 (mtpp) REVERT: ZA 113 LYS cc_start: 0.9543 (mttt) cc_final: 0.9328 (mtpp) REVERT: ZA 120 GLU cc_start: 0.9526 (mt-10) cc_final: 0.8807 (tp30) REVERT: ZA 124 GLU cc_start: 0.9536 (mm-30) cc_final: 0.8408 (mm-30) REVERT: j 6 GLU cc_start: 0.9189 (tp30) cc_final: 0.8270 (tp30) REVERT: j 10 GLU cc_start: 0.9603 (mm-30) cc_final: 0.9022 (mm-30) REVERT: j 24 GLU cc_start: 0.9307 (tm-30) cc_final: 0.8912 (tm-30) REVERT: j 27 LYS cc_start: 0.9239 (tttt) cc_final: 0.8976 (ptmm) REVERT: aA 103 LYS cc_start: 0.9255 (mttt) cc_final: 0.8295 (mtpp) REVERT: aA 120 GLU cc_start: 0.9579 (mt-10) cc_final: 0.9268 (tp30) REVERT: k 6 GLU cc_start: 0.9375 (tp30) cc_final: 0.8662 (tp30) REVERT: k 10 GLU cc_start: 0.9652 (mm-30) cc_final: 0.9188 (mm-30) REVERT: k 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8573 (tm-30) REVERT: bA 119 LEU cc_start: 0.9542 (mt) cc_final: 0.9315 (mt) REVERT: bA 120 GLU cc_start: 0.9482 (mt-10) cc_final: 0.9199 (tp30) REVERT: l 6 GLU cc_start: 0.9321 (tp30) cc_final: 0.8481 (tp30) REVERT: l 10 GLU cc_start: 0.9656 (mm-30) cc_final: 0.9045 (mm-30) REVERT: l 24 GLU cc_start: 0.9581 (tp30) cc_final: 0.9222 (mm-30) REVERT: l 27 LYS cc_start: 0.9225 (tttt) cc_final: 0.8798 (ptmm) REVERT: cA 113 LYS cc_start: 0.9550 (mttt) cc_final: 0.9338 (mtpp) REVERT: cA 117 LYS cc_start: 0.9772 (mttt) cc_final: 0.9311 (mmmm) REVERT: cA 119 LEU cc_start: 0.9456 (mt) cc_final: 0.9140 (mt) REVERT: cA 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9077 (pt0) REVERT: m 6 GLU cc_start: 0.9355 (tp30) cc_final: 0.8686 (tp30) REVERT: m 8 ASP cc_start: 0.9544 (m-30) cc_final: 0.9267 (m-30) REVERT: m 10 GLU cc_start: 0.9637 (mm-30) cc_final: 0.9212 (mm-30) REVERT: m 17 LYS cc_start: 0.9645 (mttt) cc_final: 0.9432 (mmmm) REVERT: m 24 GLU cc_start: 0.9336 (tm-30) cc_final: 0.8960 (tm-30) REVERT: m 27 LYS cc_start: 0.9247 (tttt) cc_final: 0.8905 (ptmm) REVERT: dA 113 LYS cc_start: 0.9555 (mttt) cc_final: 0.9253 (mtpp) REVERT: dA 117 LYS cc_start: 0.9769 (mttt) cc_final: 0.9461 (mmmm) REVERT: dA 120 GLU cc_start: 0.9544 (mt-10) cc_final: 0.9072 (mt-10) REVERT: dA 127 LYS cc_start: 0.9554 (tppp) cc_final: 0.9350 (tppp) REVERT: n 1 GLN cc_start: 0.9102 (mt0) cc_final: 0.8830 (tt0) REVERT: n 6 GLU cc_start: 0.9276 (tp30) cc_final: 0.8769 (tp30) REVERT: n 24 GLU cc_start: 0.9325 (tm-30) cc_final: 0.8439 (tm-30) REVERT: n 27 LYS cc_start: 0.9281 (tttt) cc_final: 0.8941 (ptmm) REVERT: eA 120 GLU cc_start: 0.9574 (mt-10) cc_final: 0.9151 (tp30) REVERT: o 6 GLU cc_start: 0.9398 (tp30) cc_final: 0.8851 (tp30) REVERT: o 10 GLU cc_start: 0.9643 (mm-30) cc_final: 0.9241 (mm-30) REVERT: o 13 LYS cc_start: 0.9732 (mttt) cc_final: 0.9465 (mtpp) REVERT: o 24 GLU cc_start: 0.9485 (tm-30) cc_final: 0.8869 (tm-30) REVERT: o 27 LYS cc_start: 0.9048 (tttt) cc_final: 0.8788 (ptmm) REVERT: fA 103 LYS cc_start: 0.9129 (mttt) cc_final: 0.8919 (mtmm) REVERT: fA 117 LYS cc_start: 0.9731 (mttt) cc_final: 0.9420 (mmmm) REVERT: fA 120 GLU cc_start: 0.9591 (mt-10) cc_final: 0.9138 (mt-10) REVERT: p 1 GLN cc_start: 0.9301 (mt0) cc_final: 0.9099 (tt0) REVERT: p 6 GLU cc_start: 0.9287 (tp30) cc_final: 0.8878 (tp30) REVERT: p 24 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8741 (tm-30) REVERT: p 27 LYS cc_start: 0.9273 (tttt) cc_final: 0.8955 (ptmm) REVERT: gA 103 LYS cc_start: 0.9095 (mttt) cc_final: 0.8829 (mtmm) REVERT: gA 119 LEU cc_start: 0.9469 (mt) cc_final: 0.9192 (mt) REVERT: gA 120 GLU cc_start: 0.9593 (mt-10) cc_final: 0.8834 (mt-10) REVERT: gA 127 LYS cc_start: 0.9465 (tppp) cc_final: 0.9244 (tppp) REVERT: q 6 GLU cc_start: 0.9228 (tp30) cc_final: 0.8858 (tp30) REVERT: q 24 GLU cc_start: 0.9314 (tm-30) cc_final: 0.8644 (tm-30) REVERT: q 27 LYS cc_start: 0.9195 (tttt) cc_final: 0.8842 (ptmm) REVERT: hA 117 LYS cc_start: 0.9705 (mttt) cc_final: 0.9341 (mmmm) REVERT: hA 120 GLU cc_start: 0.9492 (mt-10) cc_final: 0.8954 (pt0) REVERT: hA 124 GLU cc_start: 0.9155 (pp20) cc_final: 0.8488 (pp20) REVERT: r 1 GLN cc_start: 0.9268 (mt0) cc_final: 0.8979 (tt0) REVERT: r 6 GLU cc_start: 0.9280 (tp30) cc_final: 0.8581 (tp30) REVERT: r 10 GLU cc_start: 0.9669 (mm-30) cc_final: 0.9215 (mm-30) REVERT: r 13 LYS cc_start: 0.9660 (mttt) cc_final: 0.9332 (mtpp) REVERT: r 27 LYS cc_start: 0.9332 (tttt) cc_final: 0.9042 (ptmm) REVERT: iA 103 LYS cc_start: 0.9188 (mttt) cc_final: 0.8979 (mtmm) REVERT: iA 117 LYS cc_start: 0.9745 (mttt) cc_final: 0.9526 (mmmm) REVERT: iA 120 GLU cc_start: 0.9503 (mt-10) cc_final: 0.8905 (mt-10) REVERT: s 6 GLU cc_start: 0.9325 (tp30) cc_final: 0.7976 (tp30) REVERT: s 10 GLU cc_start: 0.9620 (mm-30) cc_final: 0.8796 (mm-30) REVERT: s 24 GLU cc_start: 0.9230 (tm-30) cc_final: 0.8326 (tm-30) REVERT: jA 103 LYS cc_start: 0.9106 (mttt) cc_final: 0.8838 (mtmm) REVERT: jA 119 LEU cc_start: 0.9491 (mt) cc_final: 0.9273 (mt) REVERT: jA 120 GLU cc_start: 0.9608 (mt-10) cc_final: 0.9321 (tp30) REVERT: t 6 GLU cc_start: 0.9279 (tp30) cc_final: 0.8386 (tp30) REVERT: t 8 ASP cc_start: 0.9536 (m-30) cc_final: 0.9333 (m-30) REVERT: t 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.8960 (mm-30) REVERT: t 13 LYS cc_start: 0.9731 (mttt) cc_final: 0.9448 (mtpp) REVERT: t 27 LYS cc_start: 0.9227 (tttt) cc_final: 0.8939 (ptmm) REVERT: kA 120 GLU cc_start: 0.9551 (mt-10) cc_final: 0.9092 (tp30) REVERT: kA 127 LYS cc_start: 0.9508 (tppp) cc_final: 0.9302 (tppp) REVERT: u 6 GLU cc_start: 0.9246 (tp30) cc_final: 0.8260 (tp30) REVERT: u 10 GLU cc_start: 0.9600 (mm-30) cc_final: 0.8776 (mm-30) REVERT: u 13 LYS cc_start: 0.9778 (mttt) cc_final: 0.9440 (mtpp) REVERT: lA 103 LYS cc_start: 0.9279 (mttt) cc_final: 0.8122 (mtpp) REVERT: lA 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9233 (mt) REVERT: lA 120 GLU cc_start: 0.9547 (mt-10) cc_final: 0.9289 (tp30) REVERT: lA 124 GLU cc_start: 0.9403 (tm-30) cc_final: 0.9200 (pp20) REVERT: v 6 GLU cc_start: 0.9355 (tp30) cc_final: 0.8638 (tp30) REVERT: v 10 GLU cc_start: 0.9692 (mm-30) cc_final: 0.9051 (mm-30) REVERT: v 13 LYS cc_start: 0.9797 (mttt) cc_final: 0.9542 (mtpp) REVERT: v 24 GLU cc_start: 0.9337 (tm-30) cc_final: 0.8650 (tm-30) REVERT: v 27 LYS cc_start: 0.9353 (tttt) cc_final: 0.9026 (ptmm) REVERT: mA 120 GLU cc_start: 0.9592 (mt-10) cc_final: 0.9331 (tp30) REVERT: w 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9405 (mm-30) REVERT: w 13 LYS cc_start: 0.9741 (mttt) cc_final: 0.9498 (ttmm) REVERT: w 24 GLU cc_start: 0.9307 (tm-30) cc_final: 0.9093 (tm-30) REVERT: w 27 LYS cc_start: 0.9189 (tttt) cc_final: 0.8919 (ptmm) REVERT: nA 110 GLU cc_start: 0.9430 (mt-10) cc_final: 0.9217 (tp30) REVERT: nA 113 LYS cc_start: 0.9515 (mttt) cc_final: 0.9270 (mtpp) REVERT: nA 118 ILE cc_start: 0.9489 (mt) cc_final: 0.9274 (mm) REVERT: nA 120 GLU cc_start: 0.9553 (mt-10) cc_final: 0.9280 (tp30) REVERT: nA 127 LYS cc_start: 0.9482 (tppp) cc_final: 0.9212 (mmtt) REVERT: x 10 GLU cc_start: 0.9707 (mm-30) cc_final: 0.9335 (mm-30) REVERT: x 13 LYS cc_start: 0.9746 (mttt) cc_final: 0.9473 (mtpp) REVERT: x 24 GLU cc_start: 0.9600 (tp30) cc_final: 0.8702 (tm-30) REVERT: x 27 LYS cc_start: 0.9244 (tttt) cc_final: 0.8909 (ptmm) REVERT: oA 120 GLU cc_start: 0.9498 (mt-10) cc_final: 0.9280 (tp30) REVERT: y 10 GLU cc_start: 0.9697 (mm-30) cc_final: 0.9363 (mm-30) REVERT: y 13 LYS cc_start: 0.9690 (mttt) cc_final: 0.9396 (mtpp) REVERT: y 24 GLU cc_start: 0.9133 (tm-30) cc_final: 0.8794 (tm-30) REVERT: y 27 LYS cc_start: 0.9269 (tttt) cc_final: 0.8923 (ptmm) REVERT: pA 103 LYS cc_start: 0.9069 (mttt) cc_final: 0.8658 (mtmm) REVERT: pA 113 LYS cc_start: 0.9566 (mttt) cc_final: 0.9354 (mtpp) REVERT: pA 117 LYS cc_start: 0.9736 (mttt) cc_final: 0.9324 (mmmm) REVERT: pA 120 GLU cc_start: 0.9595 (mt-10) cc_final: 0.9079 (pt0) REVERT: pA 127 LYS cc_start: 0.9458 (tppp) cc_final: 0.9139 (mmtt) REVERT: z 10 GLU cc_start: 0.9700 (mm-30) cc_final: 0.9220 (mm-30) REVERT: z 20 GLU cc_start: 0.9472 (mt-10) cc_final: 0.9271 (tm-30) REVERT: z 24 GLU cc_start: 0.9372 (tm-30) cc_final: 0.8659 (tm-30) REVERT: z 27 LYS cc_start: 0.9209 (tttt) cc_final: 0.8962 (ptmm) REVERT: qA 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9285 (mt) REVERT: qA 120 GLU cc_start: 0.9516 (mt-10) cc_final: 0.9112 (tp30) REVERT: qA 124 GLU cc_start: 0.9110 (pp20) cc_final: 0.8691 (pp20) REVERT: 1 6 GLU cc_start: 0.9366 (tp30) cc_final: 0.8686 (tp30) REVERT: 1 10 GLU cc_start: 0.9557 (mm-30) cc_final: 0.9021 (mm-30) REVERT: 1 13 LYS cc_start: 0.9708 (mttt) cc_final: 0.9402 (mtpp) REVERT: 1 27 LYS cc_start: 0.9310 (tttt) cc_final: 0.8955 (ptmm) REVERT: rA 120 GLU cc_start: 0.9680 (mt-10) cc_final: 0.9293 (tp30) REVERT: rA 127 LYS cc_start: 0.9566 (tppp) cc_final: 0.9194 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1721 average time/residue: 0.4283 time to fit residues: 1089.5177 Evaluate side-chains 1136 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1136 time to evaluate : 3.020 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 179 optimal weight: 10.0000 chunk 160 optimal weight: 5.9990 chunk 89 optimal weight: 6.9990 chunk 54 optimal weight: 5.9990 chunk 108 optimal weight: 10.0000 chunk 85 optimal weight: 0.9990 chunk 166 optimal weight: 0.9990 chunk 64 optimal weight: 6.9990 chunk 101 optimal weight: 5.9990 chunk 123 optimal weight: 10.0000 chunk 192 optimal weight: 7.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 101 GLN D 1 GLN ** 5 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 101 GLN 8 101 GLN 9 101 GLN AA 101 GLN ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 101 GLN DA 101 GLN GA 101 GLN IA 101 GLN ** JA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 101 GLN LA 101 GLN MA 101 GLN OA 101 GLN PA 101 GLN QA 101 GLN RA 101 GLN SA 101 GLN UA 101 GLN g 1 GLN XA 101 GLN ** dA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** fA 101 GLN gA 101 GLN hA 101 GLN t 1 GLN mA 101 GLN oA 101 GLN pA 101 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3070 r_free = 0.3070 target = 0.054523 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2750 r_free = 0.2750 target = 0.041292 restraints weight = 99081.802| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 27)----------------| | r_work = 0.2810 r_free = 0.2810 target = 0.043117 restraints weight = 51028.498| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 30)----------------| | r_work = 0.2843 r_free = 0.2843 target = 0.044346 restraints weight = 32395.813| |-----------------------------------------------------------------------------| r_work (final): 0.2832 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8670 moved from start: 0.3296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 23956 Z= 0.190 Angle : 0.489 5.177 32118 Z= 0.284 Chirality : 0.038 0.137 3922 Planarity : 0.002 0.010 4028 Dihedral : 4.898 54.975 3180 Min Nonbonded Distance : 2.618 Molprobity Statistics. All-atom Clashscore : 9.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.10 % Favored : 99.90 % Rotamer: Outliers : 0.58 % Allowed : 7.28 % Favored : 92.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.33 (0.12), residues: 2862 helix: 2.20 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.001 HISGA 122 TYR 0.017 0.002 TYR L 15 Details of bonding type rmsd hydrogen bonds : bond 0.03396 ( 2540) hydrogen bonds : angle 3.73856 ( 7620) covalent geometry : bond 0.00409 (23956) covalent geometry : angle 0.48888 (32118) *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1479 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 13 poor density : 1466 time to evaluate : 3.416 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: A 10 GLU cc_start: 0.9637 (mm-30) cc_final: 0.9334 (mm-30) REVERT: A 13 LYS cc_start: 0.9736 (mttt) cc_final: 0.9470 (mtpp) REVERT: A 19 LEU cc_start: 0.9432 (mm) cc_final: 0.9186 (mm) REVERT: A 20 GLU cc_start: 0.9332 (tm-30) cc_final: 0.8990 (tm-30) REVERT: A 24 GLU cc_start: 0.9311 (tm-30) cc_final: 0.9097 (tm-30) REVERT: A 27 LYS cc_start: 0.9112 (tttt) cc_final: 0.8776 (ptmm) REVERT: 0 103 LYS cc_start: 0.9042 (mttt) cc_final: 0.8826 (mtpp) REVERT: 0 117 LYS cc_start: 0.9782 (mttt) cc_final: 0.9512 (mmmm) REVERT: 0 120 GLU cc_start: 0.9550 (mt-10) cc_final: 0.9009 (mt-10) REVERT: B 6 GLU cc_start: 0.9314 (tp30) cc_final: 0.8678 (tp30) REVERT: B 8 ASP cc_start: 0.9676 (m-30) cc_final: 0.9474 (m-30) REVERT: B 10 GLU cc_start: 0.9613 (mm-30) cc_final: 0.9220 (mm-30) REVERT: B 20 GLU cc_start: 0.9286 (tm-30) cc_final: 0.8979 (tm-30) REVERT: B 24 GLU cc_start: 0.9206 (tm-30) cc_final: 0.8621 (tm-30) REVERT: B 27 LYS cc_start: 0.9206 (tttt) cc_final: 0.8860 (ptmm) REVERT: 2 117 LYS cc_start: 0.9770 (mttt) cc_final: 0.9314 (mmmm) REVERT: 2 120 GLU cc_start: 0.9610 (mt-10) cc_final: 0.9118 (mt-10) REVERT: C 6 GLU cc_start: 0.9247 (tp30) cc_final: 0.8588 (tp30) REVERT: C 10 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9075 (mm-30) REVERT: C 24 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8637 (tm-30) REVERT: C 27 LYS cc_start: 0.9250 (tttt) cc_final: 0.9036 (ptmm) REVERT: 3 120 GLU cc_start: 0.9610 (mt-10) cc_final: 0.9234 (tp30) REVERT: 3 125 ILE cc_start: 0.9699 (mm) cc_final: 0.9454 (pt) REVERT: D 6 GLU cc_start: 0.9158 (tp30) cc_final: 0.8828 (tp30) REVERT: D 24 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8880 (tm-30) REVERT: D 27 LYS cc_start: 0.9150 (tttt) cc_final: 0.8805 (ptmm) REVERT: 4 106 GLU cc_start: 0.9492 (tp30) cc_final: 0.9239 (tp30) REVERT: 4 120 GLU cc_start: 0.9561 (mt-10) cc_final: 0.9131 (mt-10) REVERT: 4 125 ILE cc_start: 0.9693 (mm) cc_final: 0.9482 (pt) REVERT: E 6 GLU cc_start: 0.9348 (tp30) cc_final: 0.9011 (mm-30) REVERT: E 8 ASP cc_start: 0.9600 (m-30) cc_final: 0.9358 (m-30) REVERT: E 10 GLU cc_start: 0.9610 (mm-30) cc_final: 0.9284 (mm-30) REVERT: E 24 GLU cc_start: 0.9257 (tm-30) cc_final: 0.8884 (tm-30) REVERT: E 27 LYS cc_start: 0.9218 (tttt) cc_final: 0.8927 (ptmm) REVERT: 5 106 GLU cc_start: 0.9462 (tp30) cc_final: 0.9125 (tp30) REVERT: 5 117 LYS cc_start: 0.9790 (mttt) cc_final: 0.9420 (mmmm) REVERT: 5 119 LEU cc_start: 0.9475 (mt) cc_final: 0.9265 (mt) REVERT: 5 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.9115 (pt0) REVERT: 5 124 GLU cc_start: 0.8772 (pp20) cc_final: 0.8522 (pp20) REVERT: 5 125 ILE cc_start: 0.9572 (mm) cc_final: 0.9183 (pt) REVERT: F 6 GLU cc_start: 0.9288 (tp30) cc_final: 0.8637 (tp30) REVERT: F 10 GLU cc_start: 0.9643 (mm-30) cc_final: 0.9225 (mm-30) REVERT: F 24 GLU cc_start: 0.9271 (tm-30) cc_final: 0.8630 (tm-30) REVERT: F 27 LYS cc_start: 0.9349 (tttt) cc_final: 0.9050 (ptmm) REVERT: 6 106 GLU cc_start: 0.9379 (tp30) cc_final: 0.8876 (tp30) REVERT: 6 110 GLU cc_start: 0.9637 (mt-10) cc_final: 0.9274 (tp30) REVERT: 6 113 LYS cc_start: 0.9534 (mttt) cc_final: 0.9333 (mtpp) REVERT: 6 117 LYS cc_start: 0.9747 (mttt) cc_final: 0.9518 (mmmm) REVERT: 6 120 GLU cc_start: 0.9504 (mt-10) cc_final: 0.9155 (pt0) REVERT: G 6 GLU cc_start: 0.9259 (tp30) cc_final: 0.8778 (tp30) REVERT: G 8 ASP cc_start: 0.9592 (m-30) cc_final: 0.9382 (m-30) REVERT: G 10 GLU cc_start: 0.9662 (mm-30) cc_final: 0.9205 (mm-30) REVERT: G 13 LYS cc_start: 0.9710 (mttt) cc_final: 0.9404 (mtpp) REVERT: G 20 GLU cc_start: 0.9240 (tm-30) cc_final: 0.9028 (tm-30) REVERT: G 24 GLU cc_start: 0.9198 (tm-30) cc_final: 0.8727 (tm-30) REVERT: G 27 LYS cc_start: 0.9294 (tttt) cc_final: 0.8987 (ptmm) REVERT: 7 110 GLU cc_start: 0.9522 (mt-10) cc_final: 0.9244 (tp30) REVERT: H 10 GLU cc_start: 0.9614 (mm-30) cc_final: 0.8909 (mm-30) REVERT: H 13 LYS cc_start: 0.9778 (mttt) cc_final: 0.9314 (mtmm) REVERT: H 20 GLU cc_start: 0.9181 (tm-30) cc_final: 0.8942 (tm-30) REVERT: H 27 LYS cc_start: 0.9240 (tttt) cc_final: 0.9015 (ptmm) REVERT: 8 120 GLU cc_start: 0.9599 (mt-10) cc_final: 0.9171 (mt-10) REVERT: I 6 GLU cc_start: 0.9300 (tp30) cc_final: 0.8282 (tp30) REVERT: I 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.8928 (mm-30) REVERT: I 13 LYS cc_start: 0.9724 (mttt) cc_final: 0.9494 (mtpp) REVERT: I 20 GLU cc_start: 0.9276 (tm-30) cc_final: 0.8974 (tm-30) REVERT: 9 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.8879 (tp30) REVERT: 9 113 LYS cc_start: 0.9616 (mtpt) cc_final: 0.9393 (mtpp) REVERT: 9 117 LYS cc_start: 0.9764 (mttt) cc_final: 0.9403 (mmmm) REVERT: 9 120 GLU cc_start: 0.9503 (mt-10) cc_final: 0.8847 (mt-10) REVERT: 9 124 GLU cc_start: 0.9407 (mm-30) cc_final: 0.9068 (mm-30) REVERT: 9 125 ILE cc_start: 0.9535 (mm) cc_final: 0.9288 (pt) REVERT: 9 127 LYS cc_start: 0.9539 (tppp) cc_final: 0.9334 (tppp) REVERT: J 6 GLU cc_start: 0.9242 (tp30) cc_final: 0.8627 (tp30) REVERT: J 10 GLU cc_start: 0.9643 (mm-30) cc_final: 0.9282 (mm-30) REVERT: J 20 GLU cc_start: 0.9184 (tm-30) cc_final: 0.8878 (tm-30) REVERT: J 27 LYS cc_start: 0.9300 (tttt) cc_final: 0.9034 (ttpt) REVERT: AA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9037 (pt0) REVERT: AA 124 GLU cc_start: 0.8897 (pp20) cc_final: 0.8462 (pp20) REVERT: K 6 GLU cc_start: 0.9324 (tp30) cc_final: 0.8341 (tp30) REVERT: K 10 GLU cc_start: 0.9624 (mm-30) cc_final: 0.9062 (mm-30) REVERT: K 19 LEU cc_start: 0.9406 (mm) cc_final: 0.9147 (mm) REVERT: K 27 LYS cc_start: 0.9177 (tttt) cc_final: 0.8901 (ptmm) REVERT: BA 106 GLU cc_start: 0.9471 (tp30) cc_final: 0.9269 (tp30) REVERT: BA 117 LYS cc_start: 0.9776 (mmmm) cc_final: 0.9572 (mmmm) REVERT: BA 120 GLU cc_start: 0.9587 (mt-10) cc_final: 0.9205 (mt-10) REVERT: BA 125 ILE cc_start: 0.9714 (mm) cc_final: 0.9423 (pt) REVERT: L 6 GLU cc_start: 0.9343 (tp30) cc_final: 0.8466 (tp30) REVERT: L 8 ASP cc_start: 0.9714 (m-30) cc_final: 0.9507 (m-30) REVERT: L 10 GLU cc_start: 0.9577 (mm-30) cc_final: 0.9095 (mm-30) REVERT: L 20 GLU cc_start: 0.9137 (tm-30) cc_final: 0.8861 (tm-30) REVERT: L 27 LYS cc_start: 0.9331 (tttt) cc_final: 0.8809 (ptmm) REVERT: CA 117 LYS cc_start: 0.9805 (mttt) cc_final: 0.9572 (mmmm) REVERT: CA 120 GLU cc_start: 0.9592 (mt-10) cc_final: 0.9003 (mt-10) REVERT: CA 125 ILE cc_start: 0.9671 (tp) cc_final: 0.9337 (pt) REVERT: M 5 LEU cc_start: 0.9501 (mt) cc_final: 0.9257 (mp) REVERT: M 6 GLU cc_start: 0.9244 (tp30) cc_final: 0.8675 (tp30) REVERT: M 10 GLU cc_start: 0.9621 (mm-30) cc_final: 0.9155 (mm-30) REVERT: M 13 LYS cc_start: 0.9717 (mttt) cc_final: 0.9416 (mtpp) REVERT: M 15 TYR cc_start: 0.9501 (t80) cc_final: 0.8950 (t80) REVERT: M 24 GLU cc_start: 0.9356 (tm-30) cc_final: 0.8698 (tm-30) REVERT: M 27 LYS cc_start: 0.9230 (tttt) cc_final: 0.8968 (ptmm) REVERT: DA 106 GLU cc_start: 0.9409 (tp30) cc_final: 0.9090 (tp30) REVERT: DA 110 GLU cc_start: 0.9624 (mt-10) cc_final: 0.9363 (tp30) REVERT: DA 124 GLU cc_start: 0.8726 (pp20) cc_final: 0.7991 (pp20) REVERT: DA 127 LYS cc_start: 0.9399 (tppp) cc_final: 0.9148 (tppp) REVERT: N 6 GLU cc_start: 0.9344 (tp30) cc_final: 0.8687 (tp30) REVERT: N 10 GLU cc_start: 0.9646 (mm-30) cc_final: 0.9178 (mm-30) REVERT: N 24 GLU cc_start: 0.9250 (tm-30) cc_final: 0.8562 (tm-30) REVERT: N 27 LYS cc_start: 0.9291 (tttt) cc_final: 0.8954 (ptmm) REVERT: EA 113 LYS cc_start: 0.9600 (mttt) cc_final: 0.9356 (mtpp) REVERT: EA 117 LYS cc_start: 0.9760 (mttt) cc_final: 0.9451 (mmmm) REVERT: EA 120 GLU cc_start: 0.9592 (mt-10) cc_final: 0.9095 (mt-10) REVERT: EA 127 LYS cc_start: 0.9569 (tppp) cc_final: 0.9361 (tppp) REVERT: O 6 GLU cc_start: 0.9376 (tp30) cc_final: 0.8621 (tp30) REVERT: O 10 GLU cc_start: 0.9649 (mm-30) cc_final: 0.9042 (mm-30) REVERT: O 13 LYS cc_start: 0.9697 (mttt) cc_final: 0.9352 (mtpp) REVERT: O 24 GLU cc_start: 0.9319 (tm-30) cc_final: 0.9005 (tm-30) REVERT: O 27 LYS cc_start: 0.9189 (tttt) cc_final: 0.8937 (ptmm) REVERT: FA 118 ILE cc_start: 0.9430 (mt) cc_final: 0.9202 (mm) REVERT: FA 120 GLU cc_start: 0.9547 (mt-10) cc_final: 0.9280 (tp30) REVERT: P 10 GLU cc_start: 0.9595 (mm-30) cc_final: 0.9384 (mm-30) REVERT: P 13 LYS cc_start: 0.9758 (mttt) cc_final: 0.9551 (mtpp) REVERT: P 24 GLU cc_start: 0.9332 (tm-30) cc_final: 0.8955 (tm-30) REVERT: P 27 LYS cc_start: 0.9247 (tttt) cc_final: 0.8926 (ptmm) REVERT: GA 106 GLU cc_start: 0.9239 (tm-30) cc_final: 0.8979 (tp30) REVERT: GA 117 LYS cc_start: 0.9760 (mttt) cc_final: 0.9486 (mmmm) REVERT: GA 120 GLU cc_start: 0.9452 (mt-10) cc_final: 0.9149 (pt0) REVERT: Q 6 GLU cc_start: 0.9275 (tp30) cc_final: 0.8576 (tp30) REVERT: Q 10 GLU cc_start: 0.9600 (mm-30) cc_final: 0.9085 (mm-30) REVERT: Q 13 LYS cc_start: 0.9745 (mttt) cc_final: 0.9504 (mtpp) REVERT: Q 20 GLU cc_start: 0.9240 (tm-30) cc_final: 0.8960 (tm-30) REVERT: Q 24 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8948 (tm-30) REVERT: Q 27 LYS cc_start: 0.9233 (tttt) cc_final: 0.8903 (ptmm) REVERT: HA 120 GLU cc_start: 0.9607 (mt-10) cc_final: 0.9268 (tp30) REVERT: HA 124 GLU cc_start: 0.9123 (pp20) cc_final: 0.8860 (pp20) REVERT: R 10 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9265 (mm-30) REVERT: R 13 LYS cc_start: 0.9662 (mtpp) cc_final: 0.9443 (mtpp) REVERT: R 20 GLU cc_start: 0.9298 (tm-30) cc_final: 0.8971 (tm-30) REVERT: R 24 GLU cc_start: 0.9254 (tm-30) cc_final: 0.8760 (tm-30) REVERT: R 27 LYS cc_start: 0.9103 (tttt) cc_final: 0.8846 (ptmm) REVERT: IA 106 GLU cc_start: 0.9346 (tp30) cc_final: 0.8995 (tp30) REVERT: IA 110 GLU cc_start: 0.9577 (tt0) cc_final: 0.8877 (tp30) REVERT: IA 117 LYS cc_start: 0.9825 (mttt) cc_final: 0.9461 (mmmm) REVERT: IA 120 GLU cc_start: 0.9615 (mt-10) cc_final: 0.9133 (pt0) REVERT: S 6 GLU cc_start: 0.9251 (tp30) cc_final: 0.8604 (tp30) REVERT: S 10 GLU cc_start: 0.9604 (mm-30) cc_final: 0.9028 (mm-30) REVERT: S 13 LYS cc_start: 0.9717 (mttt) cc_final: 0.9453 (mtpp) REVERT: S 20 GLU cc_start: 0.9120 (tm-30) cc_final: 0.8791 (tm-30) REVERT: JA 110 GLU cc_start: 0.9310 (tp30) cc_final: 0.8993 (tp30) REVERT: JA 113 LYS cc_start: 0.9595 (mttt) cc_final: 0.9391 (mtpp) REVERT: JA 120 GLU cc_start: 0.9593 (mt-10) cc_final: 0.9125 (tp30) REVERT: JA 124 GLU cc_start: 0.8870 (pp20) cc_final: 0.8608 (pp20) REVERT: JA 125 ILE cc_start: 0.9572 (mm) cc_final: 0.9262 (pt) REVERT: JA 127 LYS cc_start: 0.9527 (tppp) cc_final: 0.9298 (tppt) REVERT: T 6 GLU cc_start: 0.9234 (tp30) cc_final: 0.8840 (tp30) REVERT: T 24 GLU cc_start: 0.9515 (tp30) cc_final: 0.8828 (tm-30) REVERT: T 27 LYS cc_start: 0.9359 (tttt) cc_final: 0.8934 (ptmm) REVERT: KA 106 GLU cc_start: 0.9450 (tp30) cc_final: 0.9029 (tp30) REVERT: KA 117 LYS cc_start: 0.9794 (mttt) cc_final: 0.9336 (mmmm) REVERT: KA 120 GLU cc_start: 0.9560 (mt-10) cc_final: 0.9115 (mt-10) REVERT: KA 124 GLU cc_start: 0.9354 (tm-30) cc_final: 0.9101 (tm-30) REVERT: U 6 GLU cc_start: 0.9262 (tp30) cc_final: 0.8369 (tp30) REVERT: U 10 GLU cc_start: 0.9666 (mm-30) cc_final: 0.9141 (mm-30) REVERT: U 20 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8919 (tm-30) REVERT: U 24 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9085 (tm-30) REVERT: LA 106 GLU cc_start: 0.9537 (tp30) cc_final: 0.9247 (tp30) REVERT: LA 117 LYS cc_start: 0.9761 (mmmm) cc_final: 0.9554 (mmmm) REVERT: LA 120 GLU cc_start: 0.9551 (mt-10) cc_final: 0.8954 (pt0) REVERT: LA 124 GLU cc_start: 0.9490 (mm-30) cc_final: 0.9143 (mm-30) REVERT: LA 125 ILE cc_start: 0.9616 (mm) cc_final: 0.9368 (pt) REVERT: V 6 GLU cc_start: 0.9337 (tp30) cc_final: 0.8765 (tp30) REVERT: V 10 GLU cc_start: 0.9644 (mm-30) cc_final: 0.9318 (mm-30) REVERT: V 20 GLU cc_start: 0.9286 (tm-30) cc_final: 0.9073 (tm-30) REVERT: V 24 GLU cc_start: 0.9305 (tm-30) cc_final: 0.8511 (tm-30) REVERT: V 27 LYS cc_start: 0.9367 (tttt) cc_final: 0.9014 (ptmm) REVERT: MA 113 LYS cc_start: 0.9557 (mttt) cc_final: 0.9298 (mmmm) REVERT: W 6 GLU cc_start: 0.9269 (tp30) cc_final: 0.8655 (tp30) REVERT: W 10 GLU cc_start: 0.9659 (mm-30) cc_final: 0.9176 (mm-30) REVERT: W 13 LYS cc_start: 0.9725 (mttt) cc_final: 0.9480 (mtpp) REVERT: W 24 GLU cc_start: 0.9262 (tm-30) cc_final: 0.8599 (tm-30) REVERT: W 27 LYS cc_start: 0.9344 (tttt) cc_final: 0.9112 (ptmm) REVERT: NA 113 LYS cc_start: 0.9557 (mttt) cc_final: 0.9331 (mtpp) REVERT: NA 117 LYS cc_start: 0.9741 (mttt) cc_final: 0.9352 (mmmm) REVERT: NA 120 GLU cc_start: 0.9616 (mt-10) cc_final: 0.9159 (pt0) REVERT: X 24 GLU cc_start: 0.9305 (tm-30) cc_final: 0.8511 (tm-30) REVERT: X 27 LYS cc_start: 0.9009 (tttt) cc_final: 0.8699 (ptmm) REVERT: OA 103 LYS cc_start: 0.9000 (mttt) cc_final: 0.8510 (mtmm) REVERT: OA 117 LYS cc_start: 0.9675 (mmmm) cc_final: 0.9387 (mmmm) REVERT: OA 120 GLU cc_start: 0.9450 (mt-10) cc_final: 0.8755 (mt-10) REVERT: OA 124 GLU cc_start: 0.9031 (pp20) cc_final: 0.8548 (pp20) REVERT: OA 125 ILE cc_start: 0.9637 (tp) cc_final: 0.9375 (pt) REVERT: Y 6 GLU cc_start: 0.9281 (tp30) cc_final: 0.8598 (tp30) REVERT: Y 10 GLU cc_start: 0.9618 (mm-30) cc_final: 0.9103 (mm-30) REVERT: Y 13 LYS cc_start: 0.9720 (mttt) cc_final: 0.9479 (mtpp) REVERT: Y 24 GLU cc_start: 0.9338 (tm-30) cc_final: 0.8971 (tm-30) REVERT: Y 27 LYS cc_start: 0.9149 (tttt) cc_final: 0.8808 (ptmm) REVERT: PA 120 GLU cc_start: 0.9512 (mt-10) cc_final: 0.8828 (mt-10) REVERT: PA 124 GLU cc_start: 0.9084 (pp20) cc_final: 0.8676 (pp20) REVERT: PA 125 ILE cc_start: 0.9577 (tp) cc_final: 0.9336 (pt) REVERT: PA 127 LYS cc_start: 0.9534 (tppp) cc_final: 0.9321 (tppp) REVERT: Z 6 GLU cc_start: 0.9242 (tp30) cc_final: 0.8869 (tp30) REVERT: Z 10 GLU cc_start: 0.9633 (mm-30) cc_final: 0.9372 (mm-30) REVERT: Z 13 LYS cc_start: 0.9716 (mttt) cc_final: 0.9388 (mtpp) REVERT: Z 24 GLU cc_start: 0.9339 (tm-30) cc_final: 0.8976 (tm-30) REVERT: Z 27 LYS cc_start: 0.9281 (tttt) cc_final: 0.9056 (ptmm) REVERT: QA 106 GLU cc_start: 0.9304 (tp30) cc_final: 0.8998 (tp30) REVERT: QA 120 GLU cc_start: 0.9553 (mt-10) cc_final: 0.9105 (pt0) REVERT: a 6 GLU cc_start: 0.9345 (tp30) cc_final: 0.8375 (tp30) REVERT: a 10 GLU cc_start: 0.9614 (mm-30) cc_final: 0.8754 (mm-30) REVERT: a 13 LYS cc_start: 0.9767 (mttt) cc_final: 0.9556 (mtpp) REVERT: a 20 GLU cc_start: 0.9297 (tm-30) cc_final: 0.9011 (tm-30) REVERT: a 24 GLU cc_start: 0.9222 (tm-30) cc_final: 0.8558 (tm-30) REVERT: RA 117 LYS cc_start: 0.9765 (mttt) cc_final: 0.9388 (mmmm) REVERT: RA 120 GLU cc_start: 0.9587 (mt-10) cc_final: 0.9118 (mt-10) REVERT: RA 124 GLU cc_start: 0.9022 (pp20) cc_final: 0.8815 (pp20) REVERT: RA 129 GLN cc_start: 0.8695 (mt0) cc_final: 0.8434 (mp10) REVERT: b 6 GLU cc_start: 0.9297 (tp30) cc_final: 0.8361 (tp30) REVERT: b 10 GLU cc_start: 0.9697 (mm-30) cc_final: 0.9014 (mm-30) REVERT: b 15 TYR cc_start: 0.9537 (t80) cc_final: 0.9216 (t80) REVERT: b 20 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8954 (tm-30) REVERT: b 27 LYS cc_start: 0.9302 (tttt) cc_final: 0.9040 (ptmm) REVERT: SA 110 GLU cc_start: 0.9489 (mt-10) cc_final: 0.9231 (tp30) REVERT: c 6 GLU cc_start: 0.9244 (tp30) cc_final: 0.8575 (tp30) REVERT: c 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9233 (mm-30) REVERT: c 13 LYS cc_start: 0.9707 (mttt) cc_final: 0.9435 (mtpp) REVERT: c 20 GLU cc_start: 0.9334 (tm-30) cc_final: 0.8996 (tm-30) REVERT: c 24 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8670 (tm-30) REVERT: c 27 LYS cc_start: 0.9271 (tttt) cc_final: 0.8932 (ptmm) REVERT: TA 106 GLU cc_start: 0.9331 (tp30) cc_final: 0.8966 (tp30) REVERT: TA 110 GLU cc_start: 0.9532 (tt0) cc_final: 0.9044 (tp30) REVERT: TA 120 GLU cc_start: 0.9601 (mt-10) cc_final: 0.9346 (tp30) REVERT: d 6 GLU cc_start: 0.9277 (tp30) cc_final: 0.8452 (tp30) REVERT: d 10 GLU cc_start: 0.9643 (mm-30) cc_final: 0.9189 (mm-30) REVERT: d 13 LYS cc_start: 0.9774 (mttt) cc_final: 0.9499 (mtpp) REVERT: UA 106 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8871 (tm-30) REVERT: UA 120 GLU cc_start: 0.9560 (mt-10) cc_final: 0.9162 (pt0) REVERT: UA 127 LYS cc_start: 0.9464 (tppp) cc_final: 0.9129 (tppt) REVERT: e 6 GLU cc_start: 0.9454 (tp30) cc_final: 0.9157 (mm-30) REVERT: e 10 GLU cc_start: 0.9652 (mm-30) cc_final: 0.9280 (mm-30) REVERT: e 13 LYS cc_start: 0.9750 (mttt) cc_final: 0.9443 (mtpp) REVERT: VA 106 GLU cc_start: 0.9409 (tp30) cc_final: 0.9017 (tp30) REVERT: VA 110 GLU cc_start: 0.9558 (tp30) cc_final: 0.9297 (tp30) REVERT: VA 113 LYS cc_start: 0.9627 (mttt) cc_final: 0.9414 (mtpp) REVERT: VA 119 LEU cc_start: 0.9425 (mt) cc_final: 0.9213 (mt) REVERT: VA 120 GLU cc_start: 0.9566 (mt-10) cc_final: 0.9261 (tp30) REVERT: VA 127 LYS cc_start: 0.9559 (tppp) cc_final: 0.9301 (tppp) REVERT: f 10 GLU cc_start: 0.9633 (mm-30) cc_final: 0.9336 (mm-30) REVERT: f 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9141 (tm-30) REVERT: f 24 GLU cc_start: 0.9180 (tm-30) cc_final: 0.8338 (tm-30) REVERT: WA 110 GLU cc_start: 0.9532 (mt-10) cc_final: 0.9242 (tp30) REVERT: WA 120 GLU cc_start: 0.9591 (mt-10) cc_final: 0.9034 (mt-10) REVERT: WA 124 GLU cc_start: 0.9398 (mm-30) cc_final: 0.9144 (mm-30) REVERT: WA 125 ILE cc_start: 0.9600 (mm) cc_final: 0.9329 (pt) REVERT: WA 127 LYS cc_start: 0.9524 (tppp) cc_final: 0.9267 (tppp) REVERT: g 6 GLU cc_start: 0.9281 (tp30) cc_final: 0.8619 (mm-30) REVERT: g 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.8926 (mm-30) REVERT: g 27 LYS cc_start: 0.9295 (tttt) cc_final: 0.8936 (ptmm) REVERT: XA 106 GLU cc_start: 0.9397 (tp30) cc_final: 0.9170 (tp30) REVERT: XA 120 GLU cc_start: 0.9618 (mt-10) cc_final: 0.9031 (mt-10) REVERT: XA 124 GLU cc_start: 0.9485 (mm-30) cc_final: 0.9245 (mm-30) REVERT: XA 127 LYS cc_start: 0.9484 (tppp) cc_final: 0.9216 (tppp) REVERT: h 13 LYS cc_start: 0.9710 (mttt) cc_final: 0.9494 (mtpp) REVERT: h 15 TYR cc_start: 0.9542 (t80) cc_final: 0.9276 (t80) REVERT: h 24 GLU cc_start: 0.9309 (tm-30) cc_final: 0.8674 (tm-30) REVERT: h 27 LYS cc_start: 0.9347 (tttt) cc_final: 0.8983 (ptmm) REVERT: YA 124 GLU cc_start: 0.9471 (mm-30) cc_final: 0.9252 (tm-30) REVERT: i 10 GLU cc_start: 0.9686 (mm-30) cc_final: 0.9266 (mm-30) REVERT: i 27 LYS cc_start: 0.9312 (tttt) cc_final: 0.8950 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9575 (mt-10) cc_final: 0.8860 (tp30) REVERT: ZA 124 GLU cc_start: 0.9488 (mm-30) cc_final: 0.8416 (mm-30) REVERT: ZA 125 ILE cc_start: 0.9537 (mm) cc_final: 0.9194 (pt) REVERT: j 6 GLU cc_start: 0.9171 (tp30) cc_final: 0.8215 (tp30) REVERT: j 10 GLU cc_start: 0.9613 (mm-30) cc_final: 0.9041 (mm-30) REVERT: j 24 GLU cc_start: 0.9145 (tm-30) cc_final: 0.8534 (tm-30) REVERT: j 27 LYS cc_start: 0.9367 (tttt) cc_final: 0.9073 (ptmm) REVERT: aA 117 LYS cc_start: 0.9716 (mmmm) cc_final: 0.9321 (mmmm) REVERT: aA 120 GLU cc_start: 0.9568 (mt-10) cc_final: 0.9279 (pt0) REVERT: aA 125 ILE cc_start: 0.9663 (mm) cc_final: 0.9409 (pt) REVERT: k 6 GLU cc_start: 0.9346 (tp30) cc_final: 0.8683 (tp30) REVERT: k 10 GLU cc_start: 0.9654 (mm-30) cc_final: 0.9221 (mm-30) REVERT: k 24 GLU cc_start: 0.9265 (tm-30) cc_final: 0.8915 (tm-30) REVERT: k 27 LYS cc_start: 0.9322 (tttt) cc_final: 0.8988 (ptmm) REVERT: bA 106 GLU cc_start: 0.9466 (tp30) cc_final: 0.9262 (tp30) REVERT: bA 110 GLU cc_start: 0.9528 (tp30) cc_final: 0.9230 (tp30) REVERT: bA 120 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9025 (mt-10) REVERT: bA 127 LYS cc_start: 0.9370 (tppp) cc_final: 0.8967 (tppt) REVERT: l 6 GLU cc_start: 0.9267 (tp30) cc_final: 0.8647 (tp30) REVERT: l 10 GLU cc_start: 0.9630 (mm-30) cc_final: 0.9201 (mm-30) REVERT: l 13 LYS cc_start: 0.9710 (mtpp) cc_final: 0.9388 (mtpp) REVERT: l 20 GLU cc_start: 0.9263 (tm-30) cc_final: 0.8943 (tm-30) REVERT: l 24 GLU cc_start: 0.9615 (tp30) cc_final: 0.9349 (mm-30) REVERT: l 27 LYS cc_start: 0.9338 (tttt) cc_final: 0.8986 (ptmm) REVERT: cA 106 GLU cc_start: 0.9604 (tp30) cc_final: 0.9379 (tp30) REVERT: cA 117 LYS cc_start: 0.9791 (mttt) cc_final: 0.9317 (mmmm) REVERT: cA 119 LEU cc_start: 0.9381 (mt) cc_final: 0.9161 (mt) REVERT: cA 120 GLU cc_start: 0.9575 (mt-10) cc_final: 0.9111 (pt0) REVERT: m 6 GLU cc_start: 0.9391 (tp30) cc_final: 0.8775 (tp30) REVERT: m 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.9205 (mm-30) REVERT: m 20 GLU cc_start: 0.9277 (tm-30) cc_final: 0.8966 (tm-30) REVERT: m 24 GLU cc_start: 0.9216 (tm-30) cc_final: 0.8815 (tm-30) REVERT: m 25 ILE cc_start: 0.8938 (mt) cc_final: 0.8720 (mt) REVERT: m 27 LYS cc_start: 0.9272 (tttt) cc_final: 0.8993 (ptmm) REVERT: m 29 GLN cc_start: 0.9059 (tt0) cc_final: 0.8256 (tp-100) REVERT: dA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.8831 (tp30) REVERT: dA 113 LYS cc_start: 0.9596 (mttt) cc_final: 0.9329 (mmmm) REVERT: dA 117 LYS cc_start: 0.9772 (mttt) cc_final: 0.9381 (mmmm) REVERT: dA 120 GLU cc_start: 0.9470 (mt-10) cc_final: 0.9098 (mt-10) REVERT: dA 125 ILE cc_start: 0.9677 (mm) cc_final: 0.9414 (pt) REVERT: n 6 GLU cc_start: 0.9199 (tp30) cc_final: 0.8778 (tp30) REVERT: n 24 GLU cc_start: 0.9152 (tm-30) cc_final: 0.8943 (tm-30) REVERT: eA 110 GLU cc_start: 0.9682 (mt-10) cc_final: 0.9086 (tp30) REVERT: eA 120 GLU cc_start: 0.9561 (mt-10) cc_final: 0.8980 (mt-10) REVERT: eA 124 GLU cc_start: 0.9489 (mm-30) cc_final: 0.9176 (mm-30) REVERT: eA 127 LYS cc_start: 0.9516 (tppp) cc_final: 0.9291 (tppp) REVERT: o 6 GLU cc_start: 0.9366 (tp30) cc_final: 0.8815 (tp30) REVERT: o 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.9212 (mm-30) REVERT: o 13 LYS cc_start: 0.9731 (mttt) cc_final: 0.9466 (mtpp) REVERT: o 24 GLU cc_start: 0.9353 (tm-30) cc_final: 0.8708 (tm-30) REVERT: o 27 LYS cc_start: 0.9136 (tttt) cc_final: 0.8858 (ptmm) REVERT: fA 117 LYS cc_start: 0.9754 (mttt) cc_final: 0.9473 (ttmm) REVERT: fA 120 GLU cc_start: 0.9588 (mt-10) cc_final: 0.9012 (mt-10) REVERT: fA 124 GLU cc_start: 0.9522 (mm-30) cc_final: 0.9197 (mm-30) REVERT: fA 125 ILE cc_start: 0.9633 (mm) cc_final: 0.9361 (pt) REVERT: p 6 GLU cc_start: 0.9295 (tp30) cc_final: 0.8912 (tp30) REVERT: p 24 GLU cc_start: 0.9308 (tm-30) cc_final: 0.8481 (tm-30) REVERT: p 27 LYS cc_start: 0.9445 (tttt) cc_final: 0.9132 (ptmm) REVERT: gA 119 LEU cc_start: 0.9450 (mt) cc_final: 0.9107 (mt) REVERT: gA 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9225 (mt-10) REVERT: gA 127 LYS cc_start: 0.9458 (tppp) cc_final: 0.9205 (tppp) REVERT: q 6 GLU cc_start: 0.9269 (tp30) cc_final: 0.8359 (tp30) REVERT: q 10 GLU cc_start: 0.9677 (mm-30) cc_final: 0.8993 (mm-30) REVERT: q 24 GLU cc_start: 0.9080 (tm-30) cc_final: 0.8594 (tm-30) REVERT: q 27 LYS cc_start: 0.9264 (tttt) cc_final: 0.8941 (ptmm) REVERT: hA 106 GLU cc_start: 0.9453 (tp30) cc_final: 0.8895 (tp30) REVERT: hA 117 LYS cc_start: 0.9740 (mttt) cc_final: 0.9355 (mmmm) REVERT: hA 120 GLU cc_start: 0.9532 (mt-10) cc_final: 0.8998 (pt0) REVERT: hA 124 GLU cc_start: 0.8830 (pp20) cc_final: 0.8399 (pp20) REVERT: hA 125 ILE cc_start: 0.9488 (mm) cc_final: 0.9145 (pt) REVERT: r 1 GLN cc_start: 0.9226 (mt0) cc_final: 0.8972 (tt0) REVERT: r 6 GLU cc_start: 0.9227 (tp30) cc_final: 0.8618 (tp30) REVERT: r 10 GLU cc_start: 0.9635 (mm-30) cc_final: 0.9283 (mm-30) REVERT: r 13 LYS cc_start: 0.9672 (mttt) cc_final: 0.9356 (mtpp) REVERT: r 27 LYS cc_start: 0.9418 (tttt) cc_final: 0.9130 (ptmm) REVERT: iA 106 GLU cc_start: 0.9417 (tp30) cc_final: 0.9024 (tp30) REVERT: iA 110 GLU cc_start: 0.9373 (tp30) cc_final: 0.9173 (tp30) REVERT: iA 117 LYS cc_start: 0.9794 (mttt) cc_final: 0.9469 (mmmm) REVERT: iA 120 GLU cc_start: 0.9567 (mt-10) cc_final: 0.8986 (pt0) REVERT: iA 124 GLU cc_start: 0.8907 (pp20) cc_final: 0.7992 (pp20) REVERT: s 6 GLU cc_start: 0.9273 (tp30) cc_final: 0.8418 (tp30) REVERT: s 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9148 (mm-30) REVERT: s 24 GLU cc_start: 0.9078 (tm-30) cc_final: 0.8381 (tm-30) REVERT: jA 120 GLU cc_start: 0.9631 (mt-10) cc_final: 0.9168 (pt0) REVERT: jA 125 ILE cc_start: 0.9689 (mm) cc_final: 0.9484 (pt) REVERT: t 6 GLU cc_start: 0.9259 (tp30) cc_final: 0.8673 (tp30) REVERT: t 8 ASP cc_start: 0.9607 (m-30) cc_final: 0.9324 (m-30) REVERT: t 10 GLU cc_start: 0.9546 (mm-30) cc_final: 0.9158 (mm-30) REVERT: t 13 LYS cc_start: 0.9736 (mttt) cc_final: 0.9502 (mtpp) REVERT: t 27 LYS cc_start: 0.9429 (tttt) cc_final: 0.9148 (ptmm) REVERT: kA 106 GLU cc_start: 0.9472 (tp30) cc_final: 0.9195 (tp30) REVERT: kA 117 LYS cc_start: 0.9809 (mmmm) cc_final: 0.9513 (mtpp) REVERT: kA 120 GLU cc_start: 0.9630 (mt-10) cc_final: 0.8993 (mt-10) REVERT: kA 124 GLU cc_start: 0.9497 (mm-30) cc_final: 0.9203 (mm-30) REVERT: kA 125 ILE cc_start: 0.9621 (mm) cc_final: 0.9310 (pt) REVERT: u 6 GLU cc_start: 0.9249 (tp30) cc_final: 0.8269 (tp30) REVERT: u 10 GLU cc_start: 0.9623 (mm-30) cc_final: 0.8942 (mm-30) REVERT: u 19 LEU cc_start: 0.9389 (mm) cc_final: 0.9101 (mm) REVERT: u 20 GLU cc_start: 0.9118 (tm-30) cc_final: 0.8858 (tm-30) REVERT: lA 119 LEU cc_start: 0.9491 (mt) cc_final: 0.9272 (mt) REVERT: lA 120 GLU cc_start: 0.9646 (mt-10) cc_final: 0.9167 (mt-10) REVERT: lA 124 GLU cc_start: 0.9328 (tm-30) cc_final: 0.9056 (pp20) REVERT: lA 127 LYS cc_start: 0.9522 (tppp) cc_final: 0.9289 (tppp) REVERT: v 6 GLU cc_start: 0.9325 (tp30) cc_final: 0.8630 (tp30) REVERT: v 10 GLU cc_start: 0.9678 (mm-30) cc_final: 0.9095 (mm-30) REVERT: v 13 LYS cc_start: 0.9786 (mttt) cc_final: 0.9527 (mtpp) REVERT: v 24 GLU cc_start: 0.9169 (tm-30) cc_final: 0.8833 (tm-30) REVERT: v 27 LYS cc_start: 0.9464 (tttt) cc_final: 0.9130 (ptmm) REVERT: mA 106 GLU cc_start: 0.9483 (tp30) cc_final: 0.9274 (tp30) REVERT: mA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9376 (tp30) REVERT: mA 127 LYS cc_start: 0.9487 (tppp) cc_final: 0.9262 (tppp) REVERT: w 10 GLU cc_start: 0.9644 (mm-30) cc_final: 0.9396 (mm-30) REVERT: w 27 LYS cc_start: 0.9333 (tttt) cc_final: 0.9089 (ptmm) REVERT: nA 110 GLU cc_start: 0.9574 (mt-10) cc_final: 0.9292 (tp30) REVERT: nA 113 LYS cc_start: 0.9552 (mttt) cc_final: 0.9347 (mtpp) REVERT: nA 127 LYS cc_start: 0.9358 (tppp) cc_final: 0.9089 (mptt) REVERT: x 10 GLU cc_start: 0.9700 (mm-30) cc_final: 0.9379 (mm-30) REVERT: x 15 TYR cc_start: 0.9572 (t80) cc_final: 0.9365 (t80) REVERT: x 24 GLU cc_start: 0.9582 (tp30) cc_final: 0.8807 (tm-30) REVERT: oA 106 GLU cc_start: 0.9433 (tp30) cc_final: 0.9217 (tp30) REVERT: oA 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9230 (tp30) REVERT: oA 125 ILE cc_start: 0.9562 (mm) cc_final: 0.9212 (pt) REVERT: y 8 ASP cc_start: 0.9768 (m-30) cc_final: 0.9567 (m-30) REVERT: y 10 GLU cc_start: 0.9641 (mm-30) cc_final: 0.9040 (mm-30) REVERT: y 13 LYS cc_start: 0.9694 (mttt) cc_final: 0.9492 (mtpp) REVERT: y 24 GLU cc_start: 0.9165 (tm-30) cc_final: 0.8781 (tm-30) REVERT: y 27 LYS cc_start: 0.9327 (tttt) cc_final: 0.9022 (ptmm) REVERT: pA 110 GLU cc_start: 0.9452 (tp30) cc_final: 0.9212 (tp30) REVERT: pA 117 LYS cc_start: 0.9792 (mttt) cc_final: 0.9481 (mmmm) REVERT: pA 120 GLU cc_start: 0.9610 (mt-10) cc_final: 0.9144 (mt-10) REVERT: pA 127 LYS cc_start: 0.9438 (tppp) cc_final: 0.9210 (mmtt) REVERT: z 6 GLU cc_start: 0.9430 (tp30) cc_final: 0.8966 (mm-30) REVERT: z 10 GLU cc_start: 0.9689 (mm-30) cc_final: 0.9220 (mm-30) REVERT: z 24 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8913 (tm-30) REVERT: z 27 LYS cc_start: 0.9277 (tttt) cc_final: 0.9019 (ptmm) REVERT: qA 110 GLU cc_start: 0.9373 (tt0) cc_final: 0.9005 (tp30) REVERT: qA 120 GLU cc_start: 0.9549 (mt-10) cc_final: 0.9100 (tp30) REVERT: qA 125 ILE cc_start: 0.9559 (mm) cc_final: 0.9243 (pt) REVERT: 1 6 GLU cc_start: 0.9296 (tp30) cc_final: 0.8613 (tp30) REVERT: 1 10 GLU cc_start: 0.9557 (mm-30) cc_final: 0.9067 (mm-30) REVERT: 1 24 GLU cc_start: 0.9624 (tp30) cc_final: 0.9088 (tm-30) REVERT: 1 27 LYS cc_start: 0.9389 (tttt) cc_final: 0.9075 (ptmm) REVERT: rA 106 GLU cc_start: 0.9081 (mm-30) cc_final: 0.8570 (mm-30) REVERT: rA 110 GLU cc_start: 0.9579 (tp30) cc_final: 0.9305 (tp30) REVERT: rA 120 GLU cc_start: 0.9677 (mt-10) cc_final: 0.9296 (tp30) REVERT: rA 127 LYS cc_start: 0.9521 (tppp) cc_final: 0.9147 (mmtt) outliers start: 13 outliers final: 0 residues processed: 1471 average time/residue: 0.3896 time to fit residues: 862.5337 Evaluate side-chains 1128 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1128 time to evaluate : 2.659 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 41 optimal weight: 2.9990 chunk 150 optimal weight: 3.9990 chunk 169 optimal weight: 5.9990 chunk 197 optimal weight: 0.9980 chunk 65 optimal weight: 1.9990 chunk 182 optimal weight: 5.9990 chunk 174 optimal weight: 5.9990 chunk 193 optimal weight: 2.9990 chunk 76 optimal weight: 10.0000 chunk 73 optimal weight: 7.9990 chunk 82 optimal weight: 9.9990 overall best weight: 2.5988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 5 101 GLN 7 101 GLN ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JA 101 GLN PA 101 GLN SA 101 GLN TA 101 GLN UA 101 GLN ZA 101 GLN ** bA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dA 101 GLN mA 101 GLN Total number of N/Q/H flips: 10 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3021 r_free = 0.3021 target = 0.048516 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2673 r_free = 0.2673 target = 0.034151 restraints weight = 95808.403| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 35)----------------| | r_work = 0.2729 r_free = 0.2729 target = 0.035967 restraints weight = 51219.374| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 35)----------------| | r_work = 0.2764 r_free = 0.2764 target = 0.037195 restraints weight = 33652.014| |-----------------------------------------------------------------------------| r_work (final): 0.2734 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8656 moved from start: 0.3922 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.031 23956 Z= 0.140 Angle : 0.443 3.813 32118 Z= 0.250 Chirality : 0.036 0.129 3922 Planarity : 0.002 0.009 4028 Dihedral : 4.540 56.207 3180 Min Nonbonded Distance : 2.554 Molprobity Statistics. All-atom Clashscore : 7.03 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.21 % Favored : 99.79 % Rotamer: Outliers : 0.00 % Allowed : 3.95 % Favored : 96.05 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.81 (0.12), residues: 2862 helix: 3.12 (0.07), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISPA 122 TYR 0.019 0.002 TYR N 15 Details of bonding type rmsd hydrogen bonds : bond 0.03186 ( 2540) hydrogen bonds : angle 3.57748 ( 7620) covalent geometry : bond 0.00314 (23956) covalent geometry : angle 0.44263 (32118) *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1433 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1433 time to evaluate : 3.083 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: A 10 GLU cc_start: 0.9642 (mm-30) cc_final: 0.9328 (mm-30) REVERT: A 13 LYS cc_start: 0.9753 (mttt) cc_final: 0.9492 (mtpp) REVERT: A 24 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8780 (tm-30) REVERT: A 27 LYS cc_start: 0.9059 (tttt) cc_final: 0.8740 (ptmm) REVERT: 0 103 LYS cc_start: 0.9065 (mttt) cc_final: 0.8768 (mtpp) REVERT: 0 117 LYS cc_start: 0.9759 (mttt) cc_final: 0.9515 (mmmm) REVERT: 0 120 GLU cc_start: 0.9546 (mt-10) cc_final: 0.8965 (mt-10) REVERT: 0 124 GLU cc_start: 0.8651 (pp20) cc_final: 0.8205 (pp20) REVERT: B 6 GLU cc_start: 0.9300 (tp30) cc_final: 0.8639 (tp30) REVERT: B 10 GLU cc_start: 0.9602 (mm-30) cc_final: 0.9181 (mm-30) REVERT: B 20 GLU cc_start: 0.9329 (tm-30) cc_final: 0.9006 (tm-30) REVERT: B 24 GLU cc_start: 0.9256 (tm-30) cc_final: 0.8573 (tm-30) REVERT: B 27 LYS cc_start: 0.9205 (tttt) cc_final: 0.8874 (ptmm) REVERT: 2 117 LYS cc_start: 0.9785 (mttt) cc_final: 0.9351 (mmmm) REVERT: 2 120 GLU cc_start: 0.9605 (mt-10) cc_final: 0.9111 (mt-10) REVERT: 2 124 GLU cc_start: 0.8695 (pp20) cc_final: 0.8418 (pp20) REVERT: 2 127 LYS cc_start: 0.9275 (tppt) cc_final: 0.9014 (tppt) REVERT: C 6 GLU cc_start: 0.9261 (tp30) cc_final: 0.8661 (tp30) REVERT: C 10 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9105 (mm-30) REVERT: C 24 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8608 (tm-30) REVERT: C 27 LYS cc_start: 0.9240 (tttt) cc_final: 0.9038 (ptmm) REVERT: 3 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9450 (mmmm) REVERT: 3 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.9060 (pt0) REVERT: 3 124 GLU cc_start: 0.8633 (pp20) cc_final: 0.8072 (pp20) REVERT: 3 125 ILE cc_start: 0.9526 (mm) cc_final: 0.9233 (mm) REVERT: D 6 GLU cc_start: 0.9113 (tp30) cc_final: 0.8765 (tp30) REVERT: D 24 GLU cc_start: 0.9369 (tm-30) cc_final: 0.8878 (tm-30) REVERT: D 27 LYS cc_start: 0.9106 (tttt) cc_final: 0.8726 (ptmm) REVERT: 4 110 GLU cc_start: 0.9677 (tt0) cc_final: 0.9109 (tp30) REVERT: 4 120 GLU cc_start: 0.9597 (mt-10) cc_final: 0.9147 (mt-10) REVERT: 4 125 ILE cc_start: 0.9544 (mm) cc_final: 0.9214 (pt) REVERT: E 24 GLU cc_start: 0.9225 (tm-30) cc_final: 0.8537 (tm-30) REVERT: E 27 LYS cc_start: 0.9285 (tttt) cc_final: 0.8986 (ptmm) REVERT: 5 106 GLU cc_start: 0.9388 (tp30) cc_final: 0.9159 (tp30) REVERT: 5 117 LYS cc_start: 0.9795 (mttt) cc_final: 0.9414 (mmmm) REVERT: 5 120 GLU cc_start: 0.9616 (mt-10) cc_final: 0.9197 (pt0) REVERT: 5 125 ILE cc_start: 0.9544 (mm) cc_final: 0.9155 (pt) REVERT: F 6 GLU cc_start: 0.9275 (tp30) cc_final: 0.8602 (tp30) REVERT: F 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9216 (mm-30) REVERT: F 24 GLU cc_start: 0.9131 (tm-30) cc_final: 0.8787 (tm-30) REVERT: F 27 LYS cc_start: 0.9351 (tttt) cc_final: 0.9085 (ptmm) REVERT: 6 106 GLU cc_start: 0.9356 (tp30) cc_final: 0.8782 (tp30) REVERT: 6 117 LYS cc_start: 0.9738 (mttt) cc_final: 0.9448 (mmmm) REVERT: 6 120 GLU cc_start: 0.9533 (mt-10) cc_final: 0.9206 (pt0) REVERT: 6 127 LYS cc_start: 0.9125 (tppt) cc_final: 0.8914 (tppt) REVERT: G 6 GLU cc_start: 0.9233 (tp30) cc_final: 0.8754 (tp30) REVERT: G 10 GLU cc_start: 0.9670 (mm-30) cc_final: 0.9269 (mm-30) REVERT: G 13 LYS cc_start: 0.9721 (mttt) cc_final: 0.9409 (mtpp) REVERT: G 24 GLU cc_start: 0.9233 (tm-30) cc_final: 0.8583 (tm-30) REVERT: G 27 LYS cc_start: 0.9322 (tttt) cc_final: 0.8968 (ptmm) REVERT: 7 110 GLU cc_start: 0.9530 (mt-10) cc_final: 0.9284 (tp30) REVERT: 7 120 GLU cc_start: 0.9495 (tp30) cc_final: 0.8988 (pt0) REVERT: H 10 GLU cc_start: 0.9607 (mm-30) cc_final: 0.8839 (mm-30) REVERT: H 13 LYS cc_start: 0.9774 (mttt) cc_final: 0.9335 (mtmm) REVERT: H 20 GLU cc_start: 0.9147 (tm-30) cc_final: 0.8903 (tm-30) REVERT: 8 103 LYS cc_start: 0.9350 (mtpp) cc_final: 0.9143 (mtmm) REVERT: 8 117 LYS cc_start: 0.9795 (mmmm) cc_final: 0.9448 (mmmm) REVERT: 8 120 GLU cc_start: 0.9651 (mt-10) cc_final: 0.9175 (mt-10) REVERT: 8 124 GLU cc_start: 0.8764 (pp20) cc_final: 0.8498 (pp20) REVERT: I 6 GLU cc_start: 0.9286 (tp30) cc_final: 0.8288 (tp30) REVERT: I 10 GLU cc_start: 0.9634 (mm-30) cc_final: 0.8984 (mm-30) REVERT: I 13 LYS cc_start: 0.9741 (mttt) cc_final: 0.9452 (mtpp) REVERT: I 20 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8967 (tm-30) REVERT: 9 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.8810 (tp30) REVERT: 9 113 LYS cc_start: 0.9651 (mtpt) cc_final: 0.9446 (mtpp) REVERT: 9 117 LYS cc_start: 0.9765 (mttt) cc_final: 0.9426 (mmmm) REVERT: 9 120 GLU cc_start: 0.9476 (mt-10) cc_final: 0.8862 (mt-10) REVERT: 9 124 GLU cc_start: 0.9433 (mm-30) cc_final: 0.9120 (mm-30) REVERT: J 6 GLU cc_start: 0.9225 (tp30) cc_final: 0.8712 (tp30) REVERT: J 10 GLU cc_start: 0.9631 (mm-30) cc_final: 0.9365 (mm-30) REVERT: J 20 GLU cc_start: 0.9204 (tm-30) cc_final: 0.8871 (tm-30) REVERT: J 27 LYS cc_start: 0.9295 (tttt) cc_final: 0.9050 (ttpt) REVERT: AA 120 GLU cc_start: 0.9625 (mt-10) cc_final: 0.9051 (pt0) REVERT: AA 125 ILE cc_start: 0.9550 (mm) cc_final: 0.9192 (pt) REVERT: K 6 GLU cc_start: 0.9333 (tp30) cc_final: 0.8430 (tp30) REVERT: K 10 GLU cc_start: 0.9623 (mm-30) cc_final: 0.9096 (mm-30) REVERT: K 13 LYS cc_start: 0.9725 (mtpp) cc_final: 0.9507 (mtpp) REVERT: K 19 LEU cc_start: 0.9371 (mm) cc_final: 0.9105 (mm) REVERT: K 27 LYS cc_start: 0.9185 (tttt) cc_final: 0.8901 (ptmm) REVERT: BA 106 GLU cc_start: 0.9472 (tp30) cc_final: 0.9267 (tp30) REVERT: BA 120 GLU cc_start: 0.9598 (mt-10) cc_final: 0.9175 (mt-10) REVERT: BA 124 GLU cc_start: 0.8588 (pp20) cc_final: 0.8172 (pp20) REVERT: BA 125 ILE cc_start: 0.9468 (mm) cc_final: 0.9142 (pt) REVERT: L 6 GLU cc_start: 0.9297 (tp30) cc_final: 0.8628 (tp30) REVERT: L 10 GLU cc_start: 0.9558 (mm-30) cc_final: 0.9162 (mm-30) REVERT: L 20 GLU cc_start: 0.9137 (tm-30) cc_final: 0.8881 (tm-30) REVERT: L 27 LYS cc_start: 0.9347 (tttt) cc_final: 0.9019 (ptmm) REVERT: CA 117 LYS cc_start: 0.9805 (mttt) cc_final: 0.9552 (mmmm) REVERT: CA 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.9110 (mt-10) REVERT: CA 125 ILE cc_start: 0.9612 (tp) cc_final: 0.9284 (pt) REVERT: M 6 GLU cc_start: 0.9240 (tp30) cc_final: 0.8373 (tp30) REVERT: M 10 GLU cc_start: 0.9642 (mm-30) cc_final: 0.8929 (mm-30) REVERT: M 13 LYS cc_start: 0.9707 (mttt) cc_final: 0.9413 (mtpp) REVERT: M 24 GLU cc_start: 0.9327 (tm-30) cc_final: 0.8730 (tm-30) REVERT: M 27 LYS cc_start: 0.9184 (tttt) cc_final: 0.8916 (ptmm) REVERT: DA 110 GLU cc_start: 0.9571 (mt-10) cc_final: 0.9307 (tp30) REVERT: DA 125 ILE cc_start: 0.9519 (mm) cc_final: 0.9275 (pt) REVERT: DA 127 LYS cc_start: 0.9493 (tppp) cc_final: 0.9255 (tppp) REVERT: N 6 GLU cc_start: 0.9302 (tp30) cc_final: 0.8647 (tp30) REVERT: N 10 GLU cc_start: 0.9598 (mm-30) cc_final: 0.9073 (mm-30) REVERT: N 24 GLU cc_start: 0.9147 (tm-30) cc_final: 0.8919 (tm-30) REVERT: N 27 LYS cc_start: 0.9256 (tttt) cc_final: 0.8941 (ptmm) REVERT: EA 106 GLU cc_start: 0.9476 (tp30) cc_final: 0.9164 (tp30) REVERT: EA 113 LYS cc_start: 0.9597 (mttt) cc_final: 0.9388 (mtpp) REVERT: EA 117 LYS cc_start: 0.9778 (mttt) cc_final: 0.9474 (mmmm) REVERT: EA 120 GLU cc_start: 0.9551 (mt-10) cc_final: 0.9097 (mt-10) REVERT: EA 124 GLU cc_start: 0.8877 (pp20) cc_final: 0.8570 (pp20) REVERT: EA 127 LYS cc_start: 0.9501 (tppp) cc_final: 0.9294 (tppp) REVERT: O 6 GLU cc_start: 0.9347 (tp30) cc_final: 0.8544 (tp30) REVERT: O 10 GLU cc_start: 0.9637 (mm-30) cc_final: 0.9002 (mm-30) REVERT: O 13 LYS cc_start: 0.9686 (mttt) cc_final: 0.9332 (mtpp) REVERT: O 24 GLU cc_start: 0.9302 (tm-30) cc_final: 0.8727 (tm-30) REVERT: O 27 LYS cc_start: 0.9218 (tttt) cc_final: 0.8973 (ptmm) REVERT: FA 117 LYS cc_start: 0.9680 (mmmm) cc_final: 0.9373 (mmmm) REVERT: FA 120 GLU cc_start: 0.9549 (mt-10) cc_final: 0.9165 (mt-10) REVERT: FA 124 GLU cc_start: 0.8916 (pp20) cc_final: 0.8708 (pp20) REVERT: P 10 GLU cc_start: 0.9582 (mm-30) cc_final: 0.9352 (mm-30) REVERT: P 13 LYS cc_start: 0.9738 (mttt) cc_final: 0.9534 (mtpp) REVERT: P 24 GLU cc_start: 0.9298 (tm-30) cc_final: 0.8681 (tm-30) REVERT: P 27 LYS cc_start: 0.9220 (tttt) cc_final: 0.8926 (ptmm) REVERT: GA 106 GLU cc_start: 0.9215 (tm-30) cc_final: 0.8849 (tp30) REVERT: GA 117 LYS cc_start: 0.9766 (mttt) cc_final: 0.9447 (mmmm) REVERT: GA 120 GLU cc_start: 0.9481 (mt-10) cc_final: 0.9136 (pt0) REVERT: Q 6 GLU cc_start: 0.9283 (tp30) cc_final: 0.8571 (tp30) REVERT: Q 10 GLU cc_start: 0.9592 (mm-30) cc_final: 0.8892 (mm-30) REVERT: Q 13 LYS cc_start: 0.9741 (mttt) cc_final: 0.9388 (mtmm) REVERT: Q 20 GLU cc_start: 0.9323 (tm-30) cc_final: 0.9037 (tm-30) REVERT: Q 24 GLU cc_start: 0.9341 (tm-30) cc_final: 0.8778 (tm-30) REVERT: Q 27 LYS cc_start: 0.9198 (tttt) cc_final: 0.8872 (ptmm) REVERT: HA 106 GLU cc_start: 0.9240 (tm-30) cc_final: 0.9038 (tp30) REVERT: HA 120 GLU cc_start: 0.9625 (mt-10) cc_final: 0.9094 (pt0) REVERT: HA 125 ILE cc_start: 0.9380 (mm) cc_final: 0.9159 (pt) REVERT: R 6 GLU cc_start: 0.9410 (tp30) cc_final: 0.9191 (mm-30) REVERT: R 10 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9297 (mm-30) REVERT: R 13 LYS cc_start: 0.9668 (mtpp) cc_final: 0.9460 (mtpp) REVERT: R 20 GLU cc_start: 0.9259 (tm-30) cc_final: 0.8927 (tm-30) REVERT: R 24 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8870 (tm-30) REVERT: R 27 LYS cc_start: 0.9159 (tttt) cc_final: 0.8927 (ptmm) REVERT: IA 106 GLU cc_start: 0.9534 (tp30) cc_final: 0.9323 (tp30) REVERT: IA 110 GLU cc_start: 0.9633 (tt0) cc_final: 0.8875 (tp30) REVERT: IA 117 LYS cc_start: 0.9822 (mttt) cc_final: 0.9454 (mmmm) REVERT: IA 120 GLU cc_start: 0.9638 (mt-10) cc_final: 0.9111 (pt0) REVERT: IA 124 GLU cc_start: 0.8946 (pp20) cc_final: 0.8477 (pp20) REVERT: IA 125 ILE cc_start: 0.9622 (tp) cc_final: 0.9399 (pt) REVERT: S 6 GLU cc_start: 0.9269 (tp30) cc_final: 0.8620 (tp30) REVERT: S 10 GLU cc_start: 0.9611 (mm-30) cc_final: 0.9007 (mm-30) REVERT: S 13 LYS cc_start: 0.9718 (mttt) cc_final: 0.9440 (mtpp) REVERT: S 20 GLU cc_start: 0.9163 (tm-30) cc_final: 0.8825 (tm-30) REVERT: S 29 GLN cc_start: 0.8746 (mt0) cc_final: 0.8510 (tp-100) REVERT: JA 106 GLU cc_start: 0.9466 (mm-30) cc_final: 0.9255 (tp30) REVERT: JA 120 GLU cc_start: 0.9588 (mt-10) cc_final: 0.9136 (tp30) REVERT: JA 124 GLU cc_start: 0.8890 (pp20) cc_final: 0.8582 (pp20) REVERT: JA 125 ILE cc_start: 0.9586 (mm) cc_final: 0.9254 (pt) REVERT: JA 127 LYS cc_start: 0.9511 (tppp) cc_final: 0.9290 (tppt) REVERT: T 6 GLU cc_start: 0.9223 (tp30) cc_final: 0.8818 (tp30) REVERT: T 20 GLU cc_start: 0.9289 (tm-30) cc_final: 0.8927 (tm-30) REVERT: KA 103 LYS cc_start: 0.9250 (mtpp) cc_final: 0.8832 (mtmm) REVERT: KA 106 GLU cc_start: 0.9517 (tp30) cc_final: 0.9262 (tp30) REVERT: KA 117 LYS cc_start: 0.9815 (mttt) cc_final: 0.9386 (mmmm) REVERT: KA 120 GLU cc_start: 0.9541 (mt-10) cc_final: 0.9117 (mt-10) REVERT: KA 124 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9079 (tm-30) REVERT: U 10 GLU cc_start: 0.9661 (mm-30) cc_final: 0.9329 (mm-30) REVERT: U 20 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8927 (tm-30) REVERT: U 24 GLU cc_start: 0.9264 (tm-30) cc_final: 0.8762 (tm-30) REVERT: LA 106 GLU cc_start: 0.9521 (tp30) cc_final: 0.9185 (tp30) REVERT: LA 117 LYS cc_start: 0.9749 (mmmm) cc_final: 0.9432 (mmmm) REVERT: LA 120 GLU cc_start: 0.9561 (mt-10) cc_final: 0.8917 (pt0) REVERT: LA 124 GLU cc_start: 0.9476 (mm-30) cc_final: 0.9135 (mm-30) REVERT: V 6 GLU cc_start: 0.9312 (tp30) cc_final: 0.8714 (tp30) REVERT: V 10 GLU cc_start: 0.9666 (mm-30) cc_final: 0.9328 (mm-30) REVERT: V 20 GLU cc_start: 0.9277 (tm-30) cc_final: 0.9037 (tm-30) REVERT: V 24 GLU cc_start: 0.9210 (tm-30) cc_final: 0.8943 (tm-30) REVERT: V 27 LYS cc_start: 0.9292 (tttt) cc_final: 0.8970 (ptmm) REVERT: W 6 GLU cc_start: 0.9235 (tp30) cc_final: 0.8619 (tp30) REVERT: W 10 GLU cc_start: 0.9645 (mm-30) cc_final: 0.9168 (mm-30) REVERT: W 13 LYS cc_start: 0.9727 (mttt) cc_final: 0.9487 (mtpp) REVERT: W 24 GLU cc_start: 0.9065 (tm-30) cc_final: 0.8689 (tm-30) REVERT: W 27 LYS cc_start: 0.9277 (tttt) cc_final: 0.9038 (ptmm) REVERT: NA 106 GLU cc_start: 0.9519 (tp30) cc_final: 0.9183 (tp30) REVERT: NA 117 LYS cc_start: 0.9756 (mttt) cc_final: 0.9297 (mmmm) REVERT: NA 120 GLU cc_start: 0.9627 (mt-10) cc_final: 0.9198 (pt0) REVERT: X 24 GLU cc_start: 0.9237 (tm-30) cc_final: 0.9019 (tm-30) REVERT: X 27 LYS cc_start: 0.8979 (tttt) cc_final: 0.8550 (ptmm) REVERT: OA 103 LYS cc_start: 0.8922 (mttt) cc_final: 0.8360 (mtpp) REVERT: OA 117 LYS cc_start: 0.9661 (mmmm) cc_final: 0.9382 (mmmm) REVERT: OA 120 GLU cc_start: 0.9481 (mt-10) cc_final: 0.8812 (mt-10) REVERT: OA 124 GLU cc_start: 0.8987 (pp20) cc_final: 0.8499 (pp20) REVERT: OA 125 ILE cc_start: 0.9619 (tp) cc_final: 0.9347 (pt) REVERT: Y 6 GLU cc_start: 0.9267 (tp30) cc_final: 0.8715 (tp30) REVERT: Y 10 GLU cc_start: 0.9605 (mm-30) cc_final: 0.9235 (mm-30) REVERT: Y 13 LYS cc_start: 0.9705 (mttt) cc_final: 0.9471 (mtpp) REVERT: Y 24 GLU cc_start: 0.9355 (tm-30) cc_final: 0.8860 (tm-30) REVERT: Y 27 LYS cc_start: 0.9151 (tttt) cc_final: 0.8830 (ptmm) REVERT: PA 120 GLU cc_start: 0.9530 (mt-10) cc_final: 0.8987 (pt0) REVERT: PA 124 GLU cc_start: 0.9084 (pp20) cc_final: 0.8769 (pp20) REVERT: PA 125 ILE cc_start: 0.9567 (tp) cc_final: 0.9354 (pt) REVERT: PA 127 LYS cc_start: 0.9443 (tppp) cc_final: 0.9147 (tppp) REVERT: Z 6 GLU cc_start: 0.9243 (tp30) cc_final: 0.8803 (tp30) REVERT: Z 10 GLU cc_start: 0.9629 (mm-30) cc_final: 0.9324 (mm-30) REVERT: Z 13 LYS cc_start: 0.9728 (mttt) cc_final: 0.9418 (mtpp) REVERT: Z 24 GLU cc_start: 0.9267 (tm-30) cc_final: 0.8637 (tm-30) REVERT: Z 27 LYS cc_start: 0.9284 (tttt) cc_final: 0.9063 (ptmm) REVERT: QA 106 GLU cc_start: 0.9338 (tp30) cc_final: 0.8969 (tp30) REVERT: QA 110 GLU cc_start: 0.9597 (tt0) cc_final: 0.8916 (tp30) REVERT: QA 120 GLU cc_start: 0.9619 (mt-10) cc_final: 0.9183 (pt0) REVERT: a 6 GLU cc_start: 0.9364 (tp30) cc_final: 0.8474 (tp30) REVERT: a 10 GLU cc_start: 0.9604 (mm-30) cc_final: 0.8929 (mm-30) REVERT: a 13 LYS cc_start: 0.9767 (mttt) cc_final: 0.9553 (mtpp) REVERT: a 20 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8988 (tm-30) REVERT: a 24 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8396 (tm-30) REVERT: RA 106 GLU cc_start: 0.9460 (tp30) cc_final: 0.9251 (tp30) REVERT: RA 110 GLU cc_start: 0.9301 (tp30) cc_final: 0.9028 (tp30) REVERT: RA 117 LYS cc_start: 0.9785 (mttt) cc_final: 0.9393 (mmmm) REVERT: RA 120 GLU cc_start: 0.9599 (mt-10) cc_final: 0.9115 (mt-10) REVERT: RA 125 ILE cc_start: 0.9631 (tp) cc_final: 0.9369 (tp) REVERT: RA 129 GLN cc_start: 0.8788 (mt0) cc_final: 0.8472 (mp10) REVERT: b 6 GLU cc_start: 0.9296 (tp30) cc_final: 0.8987 (mm-30) REVERT: b 10 GLU cc_start: 0.9665 (mm-30) cc_final: 0.9284 (mm-30) REVERT: b 15 TYR cc_start: 0.9468 (t80) cc_final: 0.9195 (t80) REVERT: b 25 ILE cc_start: 0.9202 (mt) cc_final: 0.8966 (mt) REVERT: SA 120 GLU cc_start: 0.9457 (tp30) cc_final: 0.8983 (mt-10) REVERT: c 6 GLU cc_start: 0.9207 (tp30) cc_final: 0.8502 (tp30) REVERT: c 10 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9178 (mm-30) REVERT: c 20 GLU cc_start: 0.9314 (tm-30) cc_final: 0.8954 (tm-30) REVERT: c 24 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8556 (tm-30) REVERT: c 27 LYS cc_start: 0.9277 (tttt) cc_final: 0.8949 (ptmm) REVERT: TA 106 GLU cc_start: 0.9538 (tp30) cc_final: 0.9299 (tp30) REVERT: TA 110 GLU cc_start: 0.9265 (tt0) cc_final: 0.8990 (tp30) REVERT: TA 124 GLU cc_start: 0.9301 (tm-30) cc_final: 0.9099 (tm-30) REVERT: d 6 GLU cc_start: 0.9260 (tp30) cc_final: 0.8442 (tp30) REVERT: d 10 GLU cc_start: 0.9634 (mm-30) cc_final: 0.9180 (mm-30) REVERT: d 13 LYS cc_start: 0.9785 (mttt) cc_final: 0.9507 (mtpp) REVERT: UA 120 GLU cc_start: 0.9611 (mt-10) cc_final: 0.9168 (pt0) REVERT: UA 127 LYS cc_start: 0.9397 (tppp) cc_final: 0.9128 (tppt) REVERT: e 6 GLU cc_start: 0.9410 (tp30) cc_final: 0.9131 (mm-30) REVERT: e 10 GLU cc_start: 0.9634 (mm-30) cc_final: 0.9257 (mm-30) REVERT: e 13 LYS cc_start: 0.9764 (mttt) cc_final: 0.9465 (mtpp) REVERT: VA 106 GLU cc_start: 0.9493 (tp30) cc_final: 0.9257 (tp30) REVERT: VA 110 GLU cc_start: 0.9598 (tp30) cc_final: 0.9340 (tp30) REVERT: VA 120 GLU cc_start: 0.9628 (mt-10) cc_final: 0.9027 (mt-10) REVERT: VA 124 GLU cc_start: 0.8858 (pp20) cc_final: 0.8094 (pp20) REVERT: VA 127 LYS cc_start: 0.9528 (tppp) cc_final: 0.9222 (tppp) REVERT: f 10 GLU cc_start: 0.9641 (mm-30) cc_final: 0.9334 (mm-30) REVERT: f 20 GLU cc_start: 0.9322 (tm-30) cc_final: 0.9115 (tm-30) REVERT: f 24 GLU cc_start: 0.9127 (tm-30) cc_final: 0.8887 (tm-30) REVERT: WA 103 LYS cc_start: 0.9284 (mtmm) cc_final: 0.9060 (ptpp) REVERT: WA 110 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9316 (tp30) REVERT: WA 120 GLU cc_start: 0.9603 (mt-10) cc_final: 0.9001 (mt-10) REVERT: WA 124 GLU cc_start: 0.9422 (mm-30) cc_final: 0.9159 (mm-30) REVERT: WA 125 ILE cc_start: 0.9583 (mm) cc_final: 0.9232 (pt) REVERT: WA 127 LYS cc_start: 0.9482 (tppp) cc_final: 0.9210 (tppp) REVERT: g 6 GLU cc_start: 0.9279 (tp30) cc_final: 0.8572 (mm-30) REVERT: g 10 GLU cc_start: 0.9581 (mm-30) cc_final: 0.8901 (mm-30) REVERT: g 27 LYS cc_start: 0.9266 (tttt) cc_final: 0.9054 (ttpt) REVERT: g 29 GLN cc_start: 0.8731 (mt0) cc_final: 0.8350 (tp-100) REVERT: XA 106 GLU cc_start: 0.9468 (tp30) cc_final: 0.9229 (tp30) REVERT: XA 120 GLU cc_start: 0.9612 (mt-10) cc_final: 0.9082 (mt-10) REVERT: h 13 LYS cc_start: 0.9723 (mttt) cc_final: 0.9495 (mtpp) REVERT: h 24 GLU cc_start: 0.9236 (tm-30) cc_final: 0.8915 (tm-30) REVERT: h 25 ILE cc_start: 0.9012 (mt) cc_final: 0.8761 (mt) REVERT: h 27 LYS cc_start: 0.9289 (tttt) cc_final: 0.8983 (ptmm) REVERT: YA 103 LYS cc_start: 0.9064 (mttm) cc_final: 0.8643 (mtpp) REVERT: YA 110 GLU cc_start: 0.9664 (tt0) cc_final: 0.9047 (tp30) REVERT: i 10 GLU cc_start: 0.9689 (mm-30) cc_final: 0.9394 (mm-30) REVERT: ZA 120 GLU cc_start: 0.9637 (mt-10) cc_final: 0.8902 (tp30) REVERT: ZA 124 GLU cc_start: 0.9517 (mm-30) cc_final: 0.8460 (mm-30) REVERT: j 6 GLU cc_start: 0.9131 (tp30) cc_final: 0.8128 (tp30) REVERT: j 10 GLU cc_start: 0.9603 (mm-30) cc_final: 0.9036 (mm-30) REVERT: j 24 GLU cc_start: 0.9253 (tm-30) cc_final: 0.8649 (tm-30) REVERT: j 27 LYS cc_start: 0.9375 (tttt) cc_final: 0.9102 (ptmm) REVERT: aA 117 LYS cc_start: 0.9746 (mmmm) cc_final: 0.9408 (mmmm) REVERT: aA 120 GLU cc_start: 0.9684 (mt-10) cc_final: 0.9189 (mt-10) REVERT: aA 124 GLU cc_start: 0.8617 (pp20) cc_final: 0.8052 (pp20) REVERT: aA 125 ILE cc_start: 0.9484 (mm) cc_final: 0.9268 (mm) REVERT: k 6 GLU cc_start: 0.9332 (tp30) cc_final: 0.8583 (tp30) REVERT: k 10 GLU cc_start: 0.9617 (mm-30) cc_final: 0.9149 (mm-30) REVERT: k 24 GLU cc_start: 0.9280 (tm-30) cc_final: 0.8715 (tm-30) REVERT: k 27 LYS cc_start: 0.9299 (tttt) cc_final: 0.8966 (ptmm) REVERT: bA 106 GLU cc_start: 0.9492 (tp30) cc_final: 0.9225 (tp30) REVERT: bA 110 GLU cc_start: 0.9557 (tp30) cc_final: 0.9268 (tp30) REVERT: bA 120 GLU cc_start: 0.9555 (mt-10) cc_final: 0.9203 (tp30) REVERT: bA 124 GLU cc_start: 0.8892 (pp20) cc_final: 0.8358 (pp20) REVERT: bA 125 ILE cc_start: 0.9575 (tp) cc_final: 0.9280 (pt) REVERT: bA 127 LYS cc_start: 0.9350 (tppp) cc_final: 0.8937 (tppt) REVERT: l 6 GLU cc_start: 0.9220 (tp30) cc_final: 0.8544 (tp30) REVERT: l 10 GLU cc_start: 0.9605 (mm-30) cc_final: 0.9119 (mm-30) REVERT: l 13 LYS cc_start: 0.9723 (mtpp) cc_final: 0.9434 (mtpp) REVERT: l 20 GLU cc_start: 0.9232 (tm-30) cc_final: 0.8849 (tm-30) REVERT: l 24 GLU cc_start: 0.9615 (tp30) cc_final: 0.9261 (mm-30) REVERT: l 27 LYS cc_start: 0.9380 (tttt) cc_final: 0.8985 (ptmm) REVERT: cA 106 GLU cc_start: 0.9603 (tp30) cc_final: 0.9282 (tp30) REVERT: cA 117 LYS cc_start: 0.9789 (mttt) cc_final: 0.9342 (mmmm) REVERT: cA 119 LEU cc_start: 0.9367 (mt) cc_final: 0.9118 (mt) REVERT: cA 120 GLU cc_start: 0.9603 (mt-10) cc_final: 0.9180 (pt0) REVERT: cA 124 GLU cc_start: 0.8843 (pp20) cc_final: 0.8410 (pp20) REVERT: m 6 GLU cc_start: 0.9347 (tp30) cc_final: 0.8686 (tp30) REVERT: m 10 GLU cc_start: 0.9594 (mm-30) cc_final: 0.9110 (mm-30) REVERT: m 13 LYS cc_start: 0.9700 (mtpp) cc_final: 0.9493 (mtpp) REVERT: m 20 GLU cc_start: 0.9315 (tm-30) cc_final: 0.8970 (tm-30) REVERT: m 24 GLU cc_start: 0.9281 (tm-30) cc_final: 0.8667 (tm-30) REVERT: m 27 LYS cc_start: 0.9285 (tttt) cc_final: 0.9010 (ptmm) REVERT: dA 110 GLU cc_start: 0.9654 (tt0) cc_final: 0.8776 (tp30) REVERT: dA 113 LYS cc_start: 0.9601 (mttt) cc_final: 0.9341 (mmmm) REVERT: dA 117 LYS cc_start: 0.9774 (mttt) cc_final: 0.9457 (mmmm) REVERT: dA 120 GLU cc_start: 0.9534 (mt-10) cc_final: 0.9103 (mt-10) REVERT: n 6 GLU cc_start: 0.9179 (tp30) cc_final: 0.8781 (tp30) REVERT: n 20 GLU cc_start: 0.9340 (tm-30) cc_final: 0.9087 (tm-30) REVERT: n 24 GLU cc_start: 0.9242 (tm-30) cc_final: 0.8842 (tm-30) REVERT: eA 120 GLU cc_start: 0.9586 (mt-10) cc_final: 0.8936 (mt-10) REVERT: eA 124 GLU cc_start: 0.9475 (mm-30) cc_final: 0.9205 (mm-30) REVERT: o 6 GLU cc_start: 0.9313 (tp30) cc_final: 0.8709 (tp30) REVERT: o 10 GLU cc_start: 0.9586 (mm-30) cc_final: 0.9193 (mm-30) REVERT: o 13 LYS cc_start: 0.9730 (mttt) cc_final: 0.9479 (mtpp) REVERT: o 24 GLU cc_start: 0.9354 (tm-30) cc_final: 0.8729 (tm-30) REVERT: o 27 LYS cc_start: 0.9153 (tttt) cc_final: 0.8855 (ptmm) REVERT: fA 117 LYS cc_start: 0.9752 (mttt) cc_final: 0.9430 (mmmm) REVERT: fA 120 GLU cc_start: 0.9604 (mt-10) cc_final: 0.8987 (mt-10) REVERT: fA 124 GLU cc_start: 0.9530 (mm-30) cc_final: 0.9232 (mm-30) REVERT: fA 125 ILE cc_start: 0.9594 (mm) cc_final: 0.9312 (pt) REVERT: p 6 GLU cc_start: 0.9307 (tp30) cc_final: 0.8931 (tp30) REVERT: p 24 GLU cc_start: 0.9223 (tm-30) cc_final: 0.9009 (tm-30) REVERT: p 25 ILE cc_start: 0.9103 (mt) cc_final: 0.8899 (mt) REVERT: p 27 LYS cc_start: 0.9405 (tttt) cc_final: 0.9098 (ptmm) REVERT: gA 106 GLU cc_start: 0.9488 (tp30) cc_final: 0.9225 (tp30) REVERT: gA 119 LEU cc_start: 0.9445 (mt) cc_final: 0.9214 (mt) REVERT: gA 120 GLU cc_start: 0.9710 (mt-10) cc_final: 0.9310 (mt-10) REVERT: gA 127 LYS cc_start: 0.9364 (tppp) cc_final: 0.9089 (tppp) REVERT: q 6 GLU cc_start: 0.9215 (tp30) cc_final: 0.8292 (tp30) REVERT: q 10 GLU cc_start: 0.9637 (mm-30) cc_final: 0.8930 (mm-30) REVERT: q 24 GLU cc_start: 0.9039 (tm-30) cc_final: 0.8571 (tm-30) REVERT: q 27 LYS cc_start: 0.9305 (tttt) cc_final: 0.8961 (ptmm) REVERT: hA 106 GLU cc_start: 0.9490 (tp30) cc_final: 0.9000 (tp30) REVERT: hA 117 LYS cc_start: 0.9757 (mttt) cc_final: 0.9449 (mmmm) REVERT: hA 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9013 (mt-10) REVERT: hA 124 GLU cc_start: 0.8762 (pp20) cc_final: 0.8012 (pp20) REVERT: hA 125 ILE cc_start: 0.9440 (mm) cc_final: 0.9135 (mm) REVERT: r 1 GLN cc_start: 0.9223 (mt0) cc_final: 0.8970 (tt0) REVERT: r 6 GLU cc_start: 0.9182 (tp30) cc_final: 0.8533 (tp30) REVERT: r 10 GLU cc_start: 0.9611 (mm-30) cc_final: 0.9279 (mm-30) REVERT: r 13 LYS cc_start: 0.9688 (mttt) cc_final: 0.9379 (mtpp) REVERT: iA 110 GLU cc_start: 0.9426 (tp30) cc_final: 0.9210 (tp30) REVERT: iA 117 LYS cc_start: 0.9780 (mttt) cc_final: 0.9514 (mmmm) REVERT: iA 120 GLU cc_start: 0.9555 (mt-10) cc_final: 0.9071 (pt0) REVERT: iA 124 GLU cc_start: 0.8515 (pp20) cc_final: 0.8296 (pp20) REVERT: iA 125 ILE cc_start: 0.9490 (mm) cc_final: 0.9183 (pt) REVERT: s 6 GLU cc_start: 0.9276 (tp30) cc_final: 0.8403 (tp30) REVERT: s 10 GLU cc_start: 0.9636 (mm-30) cc_final: 0.9133 (mm-30) REVERT: s 24 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8437 (tm-30) REVERT: jA 120 GLU cc_start: 0.9626 (mt-10) cc_final: 0.9121 (pt0) REVERT: jA 124 GLU cc_start: 0.8624 (pp20) cc_final: 0.8223 (pp20) REVERT: jA 125 ILE cc_start: 0.9522 (mm) cc_final: 0.9203 (mm) REVERT: t 6 GLU cc_start: 0.9276 (tp30) cc_final: 0.8661 (tp30) REVERT: t 8 ASP cc_start: 0.9608 (m-30) cc_final: 0.9356 (m-30) REVERT: t 10 GLU cc_start: 0.9557 (mm-30) cc_final: 0.8765 (mm-30) REVERT: t 13 LYS cc_start: 0.9737 (mttt) cc_final: 0.9360 (mtmm) REVERT: t 25 ILE cc_start: 0.8812 (mt) cc_final: 0.8581 (mt) REVERT: t 27 LYS cc_start: 0.9437 (tttt) cc_final: 0.9200 (ptmm) REVERT: kA 106 GLU cc_start: 0.9532 (tp30) cc_final: 0.9264 (tp30) REVERT: kA 120 GLU cc_start: 0.9589 (mt-10) cc_final: 0.9028 (mt-10) REVERT: kA 124 GLU cc_start: 0.9514 (mm-30) cc_final: 0.9240 (mm-30) REVERT: u 6 GLU cc_start: 0.9207 (tp30) cc_final: 0.8160 (tp30) REVERT: u 10 GLU cc_start: 0.9572 (mm-30) cc_final: 0.8881 (mm-30) REVERT: u 20 GLU cc_start: 0.9174 (tm-30) cc_final: 0.8913 (tm-30) REVERT: lA 106 GLU cc_start: 0.9128 (pm20) cc_final: 0.8814 (pm20) REVERT: lA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9023 (tp30) REVERT: lA 119 LEU cc_start: 0.9465 (mt) cc_final: 0.9208 (mt) REVERT: lA 120 GLU cc_start: 0.9643 (mt-10) cc_final: 0.9112 (mt-10) REVERT: lA 124 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8968 (pp20) REVERT: lA 127 LYS cc_start: 0.9491 (tppp) cc_final: 0.9237 (tppp) REVERT: v 6 GLU cc_start: 0.9329 (tp30) cc_final: 0.8616 (tp30) REVERT: v 10 GLU cc_start: 0.9680 (mm-30) cc_final: 0.9051 (mm-30) REVERT: v 13 LYS cc_start: 0.9780 (mttt) cc_final: 0.9522 (mtpp) REVERT: v 24 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8884 (tm-30) REVERT: mA 106 GLU cc_start: 0.9539 (tp30) cc_final: 0.9326 (tp30) REVERT: mA 120 GLU cc_start: 0.9609 (mt-10) cc_final: 0.9404 (tp30) REVERT: w 24 GLU cc_start: 0.9542 (tp30) cc_final: 0.9291 (tm-30) REVERT: w 27 LYS cc_start: 0.9256 (tttt) cc_final: 0.9048 (ptmm) REVERT: nA 110 GLU cc_start: 0.9597 (mt-10) cc_final: 0.9213 (tp30) REVERT: nA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9473 (mtpp) REVERT: nA 120 GLU cc_start: 0.9523 (mt-10) cc_final: 0.9057 (mt-10) REVERT: nA 127 LYS cc_start: 0.9364 (tppp) cc_final: 0.9121 (mptt) REVERT: x 10 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9361 (mm-30) REVERT: x 20 GLU cc_start: 0.9244 (tm-30) cc_final: 0.9043 (tm-30) REVERT: x 24 GLU cc_start: 0.9536 (tp30) cc_final: 0.8817 (tm-30) REVERT: x 27 LYS cc_start: 0.9389 (tttt) cc_final: 0.9080 (ptmm) REVERT: oA 106 GLU cc_start: 0.9562 (tp30) cc_final: 0.9264 (tp30) REVERT: oA 110 GLU cc_start: 0.9335 (tt0) cc_final: 0.9056 (tp30) REVERT: oA 125 ILE cc_start: 0.9551 (mm) cc_final: 0.9134 (pt) REVERT: y 8 ASP cc_start: 0.9732 (m-30) cc_final: 0.9524 (m-30) REVERT: y 10 GLU cc_start: 0.9673 (mm-30) cc_final: 0.9027 (mm-30) REVERT: y 13 LYS cc_start: 0.9715 (mttt) cc_final: 0.9512 (mtpp) REVERT: y 24 GLU cc_start: 0.9301 (tm-30) cc_final: 0.9006 (tm-30) REVERT: pA 110 GLU cc_start: 0.9480 (tp30) cc_final: 0.9221 (tp30) REVERT: pA 117 LYS cc_start: 0.9795 (mttt) cc_final: 0.9346 (mmmm) REVERT: pA 120 GLU cc_start: 0.9624 (mt-10) cc_final: 0.9135 (pt0) REVERT: pA 127 LYS cc_start: 0.9431 (tppp) cc_final: 0.9229 (mmtt) REVERT: z 10 GLU cc_start: 0.9690 (mm-30) cc_final: 0.9244 (mm-30) REVERT: z 24 GLU cc_start: 0.9358 (tm-30) cc_final: 0.8959 (tm-30) REVERT: z 27 LYS cc_start: 0.9255 (tttt) cc_final: 0.8969 (ptmm) REVERT: qA 110 GLU cc_start: 0.9400 (tt0) cc_final: 0.9034 (tp30) REVERT: qA 120 GLU cc_start: 0.9448 (mt-10) cc_final: 0.9113 (pt0) REVERT: qA 125 ILE cc_start: 0.9635 (mm) cc_final: 0.9366 (mm) REVERT: 1 6 GLU cc_start: 0.9271 (tp30) cc_final: 0.8530 (tp30) REVERT: 1 10 GLU cc_start: 0.9555 (mm-30) cc_final: 0.9026 (mm-30) REVERT: 1 24 GLU cc_start: 0.9602 (tp30) cc_final: 0.9169 (tm-30) REVERT: 1 27 LYS cc_start: 0.9416 (tttt) cc_final: 0.9028 (ptmm) REVERT: rA 106 GLU cc_start: 0.9350 (mm-30) cc_final: 0.9084 (tp30) REVERT: rA 110 GLU cc_start: 0.9608 (tp30) cc_final: 0.9338 (tp30) REVERT: rA 120 GLU cc_start: 0.9699 (mt-10) cc_final: 0.9298 (tp30) REVERT: rA 127 LYS cc_start: 0.9506 (tppp) cc_final: 0.9139 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1433 average time/residue: 0.3920 time to fit residues: 857.6759 Evaluate side-chains 1132 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1132 time to evaluate : 2.867 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 205 optimal weight: 0.9990 chunk 5 optimal weight: 2.9990 chunk 80 optimal weight: 9.9990 chunk 143 optimal weight: 1.9990 chunk 96 optimal weight: 5.9990 chunk 187 optimal weight: 10.0000 chunk 149 optimal weight: 4.9990 chunk 128 optimal weight: 7.9990 chunk 207 optimal weight: 7.9990 chunk 132 optimal weight: 3.9990 chunk 181 optimal weight: 0.8980 overall best weight: 2.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 9 101 GLN ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** OA 101 GLN RA 101 GLN bA 101 GLN cA 101 GLN dA 101 GLN p 1 GLN kA 101 GLN ** qA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 8 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3045 r_free = 0.3045 target = 0.049645 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 34)----------------| | r_work = 0.2710 r_free = 0.2710 target = 0.035394 restraints weight = 97748.120| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 32)----------------| | r_work = 0.2766 r_free = 0.2766 target = 0.037267 restraints weight = 52382.013| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2801 r_free = 0.2801 target = 0.038555 restraints weight = 34229.062| |-----------------------------------------------------------------------------| r_work (final): 0.2800 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8689 moved from start: 0.4357 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.028 23956 Z= 0.122 Angle : 0.440 4.996 32118 Z= 0.247 Chirality : 0.033 0.138 3922 Planarity : 0.002 0.009 4028 Dihedral : 4.517 60.615 3180 Min Nonbonded Distance : 2.506 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.17 % Favored : 99.83 % Rotamer: Outliers : 0.09 % Allowed : 5.17 % Favored : 94.74 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 5.06 (0.12), residues: 2862 helix: 3.27 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.001 HISHA 122 TYR 0.015 0.001 TYR L 15 Details of bonding type rmsd hydrogen bonds : bond 0.03132 ( 2540) hydrogen bonds : angle 3.54832 ( 7620) covalent geometry : bond 0.00278 (23956) covalent geometry : angle 0.43986 (32118) *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1409 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1407 time to evaluate : 3.014 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: A 10 GLU cc_start: 0.9597 (mm-30) cc_final: 0.9102 (mm-30) REVERT: A 19 LEU cc_start: 0.9478 (mm) cc_final: 0.9136 (mm) REVERT: A 24 GLU cc_start: 0.9239 (tm-30) cc_final: 0.8761 (tm-30) REVERT: A 27 LYS cc_start: 0.9103 (tttt) cc_final: 0.8748 (ptmm) REVERT: 0 103 LYS cc_start: 0.9128 (mttt) cc_final: 0.8803 (mtpp) REVERT: 0 117 LYS cc_start: 0.9773 (mttt) cc_final: 0.9521 (mmmm) REVERT: 0 120 GLU cc_start: 0.9557 (mt-10) cc_final: 0.8980 (mt-10) REVERT: 0 124 GLU cc_start: 0.8631 (pp20) cc_final: 0.8166 (pp20) REVERT: B 6 GLU cc_start: 0.9300 (tp30) cc_final: 0.8556 (tp30) REVERT: B 8 ASP cc_start: 0.9662 (m-30) cc_final: 0.9453 (m-30) REVERT: B 10 GLU cc_start: 0.9582 (mm-30) cc_final: 0.9051 (mm-30) REVERT: B 13 LYS cc_start: 0.9704 (mtpt) cc_final: 0.9416 (mtpp) REVERT: B 20 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8952 (tm-30) REVERT: B 24 GLU cc_start: 0.9238 (tm-30) cc_final: 0.8486 (tm-30) REVERT: B 27 LYS cc_start: 0.9239 (tttt) cc_final: 0.8911 (ptmm) REVERT: 2 106 GLU cc_start: 0.9413 (tp30) cc_final: 0.9158 (tp30) REVERT: 2 117 LYS cc_start: 0.9796 (mttt) cc_final: 0.9406 (mmmm) REVERT: 2 120 GLU cc_start: 0.9634 (mt-10) cc_final: 0.9066 (mt-10) REVERT: 2 125 ILE cc_start: 0.9464 (mm) cc_final: 0.9092 (pt) REVERT: C 6 GLU cc_start: 0.9240 (tp30) cc_final: 0.8452 (tp30) REVERT: C 10 GLU cc_start: 0.9602 (mm-30) cc_final: 0.9059 (mm-30) REVERT: C 24 GLU cc_start: 0.9267 (tm-30) cc_final: 0.8644 (tm-30) REVERT: 3 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9555 (mmmm) REVERT: 3 120 GLU cc_start: 0.9609 (mt-10) cc_final: 0.9045 (mt-10) REVERT: D 6 GLU cc_start: 0.9102 (tp30) cc_final: 0.8739 (tp30) REVERT: D 24 GLU cc_start: 0.9372 (tm-30) cc_final: 0.8827 (tm-30) REVERT: D 27 LYS cc_start: 0.9110 (tttt) cc_final: 0.8736 (ptmm) REVERT: 4 110 GLU cc_start: 0.9603 (tt0) cc_final: 0.9065 (tp30) REVERT: 4 119 LEU cc_start: 0.9456 (mt) cc_final: 0.9087 (mt) REVERT: 4 120 GLU cc_start: 0.9630 (mt-10) cc_final: 0.9184 (mt-10) REVERT: 4 125 ILE cc_start: 0.9546 (mm) cc_final: 0.9155 (pt) REVERT: E 15 TYR cc_start: 0.9547 (t80) cc_final: 0.9258 (t80) REVERT: E 24 GLU cc_start: 0.9222 (tm-30) cc_final: 0.8520 (tm-30) REVERT: E 27 LYS cc_start: 0.9242 (tttt) cc_final: 0.8945 (ptmm) REVERT: 5 103 LYS cc_start: 0.9360 (mttm) cc_final: 0.9159 (mtmm) REVERT: 5 106 GLU cc_start: 0.9445 (tp30) cc_final: 0.9101 (tp30) REVERT: 5 117 LYS cc_start: 0.9820 (mttt) cc_final: 0.9539 (mmmm) REVERT: 5 120 GLU cc_start: 0.9560 (mt-10) cc_final: 0.9191 (mt-10) REVERT: 5 125 ILE cc_start: 0.9494 (mm) cc_final: 0.9246 (pt) REVERT: F 6 GLU cc_start: 0.9217 (tp30) cc_final: 0.8796 (tp30) REVERT: F 24 GLU cc_start: 0.9199 (tm-30) cc_final: 0.8551 (tm-30) REVERT: F 25 ILE cc_start: 0.9031 (mt) cc_final: 0.8802 (mt) REVERT: F 27 LYS cc_start: 0.9304 (tttt) cc_final: 0.9059 (ptmm) REVERT: 6 110 GLU cc_start: 0.9677 (tt0) cc_final: 0.9023 (tp30) REVERT: 6 117 LYS cc_start: 0.9740 (mttt) cc_final: 0.9453 (mmmm) REVERT: 6 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9156 (pt0) REVERT: 6 125 ILE cc_start: 0.9452 (pt) cc_final: 0.9195 (pt) REVERT: 6 127 LYS cc_start: 0.9095 (tppt) cc_final: 0.8881 (tppt) REVERT: G 6 GLU cc_start: 0.9224 (tp30) cc_final: 0.8732 (tp30) REVERT: G 8 ASP cc_start: 0.9564 (m-30) cc_final: 0.9347 (m-30) REVERT: G 10 GLU cc_start: 0.9650 (mm-30) cc_final: 0.9219 (mm-30) REVERT: G 13 LYS cc_start: 0.9740 (mttt) cc_final: 0.9408 (mtpp) REVERT: G 24 GLU cc_start: 0.9071 (tm-30) cc_final: 0.8722 (tm-30) REVERT: G 27 LYS cc_start: 0.9385 (tttt) cc_final: 0.9066 (ptmm) REVERT: 7 110 GLU cc_start: 0.9507 (mt-10) cc_final: 0.9292 (tp30) REVERT: 7 125 ILE cc_start: 0.9513 (mm) cc_final: 0.8967 (pt) REVERT: H 10 GLU cc_start: 0.9574 (mm-30) cc_final: 0.8898 (mm-30) REVERT: H 13 LYS cc_start: 0.9783 (mttt) cc_final: 0.9350 (mtmm) REVERT: 8 103 LYS cc_start: 0.9363 (mtpp) cc_final: 0.9113 (mtmm) REVERT: 8 117 LYS cc_start: 0.9805 (mmmm) cc_final: 0.9469 (mmmm) REVERT: 8 120 GLU cc_start: 0.9639 (mt-10) cc_final: 0.9183 (mt-10) REVERT: 8 125 ILE cc_start: 0.9568 (mm) cc_final: 0.9266 (pt) REVERT: I 6 GLU cc_start: 0.9265 (tp30) cc_final: 0.8591 (tp30) REVERT: I 8 ASP cc_start: 0.9715 (m-30) cc_final: 0.9493 (m-30) REVERT: I 10 GLU cc_start: 0.9604 (mm-30) cc_final: 0.9145 (mm-30) REVERT: I 13 LYS cc_start: 0.9748 (mttt) cc_final: 0.9490 (mtpp) REVERT: I 20 GLU cc_start: 0.9201 (tm-30) cc_final: 0.8942 (tm-30) REVERT: 9 110 GLU cc_start: 0.9595 (tt0) cc_final: 0.8879 (tp30) REVERT: 9 113 LYS cc_start: 0.9692 (mtpt) cc_final: 0.9488 (mtpp) REVERT: 9 117 LYS cc_start: 0.9784 (mttt) cc_final: 0.9340 (mmmm) REVERT: 9 120 GLU cc_start: 0.9470 (mt-10) cc_final: 0.8808 (pt0) REVERT: 9 124 GLU cc_start: 0.9431 (mm-30) cc_final: 0.9124 (mm-30) REVERT: 9 125 ILE cc_start: 0.9577 (mm) cc_final: 0.9369 (mm) REVERT: J 6 GLU cc_start: 0.9250 (tp30) cc_final: 0.8754 (tp30) REVERT: J 10 GLU cc_start: 0.9628 (mm-30) cc_final: 0.9348 (mm-30) REVERT: J 20 GLU cc_start: 0.9172 (tm-30) cc_final: 0.8822 (tm-30) REVERT: J 27 LYS cc_start: 0.9351 (tttt) cc_final: 0.9146 (ttpt) REVERT: AA 120 GLU cc_start: 0.9531 (mt-10) cc_final: 0.9144 (pt0) REVERT: AA 125 ILE cc_start: 0.9558 (mm) cc_final: 0.9260 (mm) REVERT: K 6 GLU cc_start: 0.9303 (tp30) cc_final: 0.8332 (tp30) REVERT: K 10 GLU cc_start: 0.9569 (mm-30) cc_final: 0.9030 (mm-30) REVERT: K 19 LEU cc_start: 0.9418 (mm) cc_final: 0.9157 (mm) REVERT: K 27 LYS cc_start: 0.9241 (tttt) cc_final: 0.8952 (ptmm) REVERT: BA 106 GLU cc_start: 0.9414 (tp30) cc_final: 0.9182 (tp30) REVERT: BA 110 GLU cc_start: 0.9345 (tp30) cc_final: 0.8982 (tp30) REVERT: BA 117 LYS cc_start: 0.9794 (mmmm) cc_final: 0.9317 (mmmm) REVERT: BA 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.9122 (pt0) REVERT: BA 124 GLU cc_start: 0.8547 (pp20) cc_final: 0.8318 (pp20) REVERT: BA 125 ILE cc_start: 0.9475 (mm) cc_final: 0.9153 (pt) REVERT: L 6 GLU cc_start: 0.9295 (tp30) cc_final: 0.8590 (tp30) REVERT: L 10 GLU cc_start: 0.9563 (mm-30) cc_final: 0.9137 (mm-30) REVERT: L 20 GLU cc_start: 0.9131 (tm-30) cc_final: 0.8898 (tm-30) REVERT: L 27 LYS cc_start: 0.9370 (tttt) cc_final: 0.8902 (ptmm) REVERT: CA 117 LYS cc_start: 0.9818 (mttt) cc_final: 0.9545 (mmmm) REVERT: CA 120 GLU cc_start: 0.9607 (mt-10) cc_final: 0.8961 (mt-10) REVERT: CA 125 ILE cc_start: 0.9606 (tp) cc_final: 0.9334 (pt) REVERT: M 6 GLU cc_start: 0.9202 (tp30) cc_final: 0.8263 (tp30) REVERT: M 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.8931 (mm-30) REVERT: M 13 LYS cc_start: 0.9715 (mttt) cc_final: 0.9424 (mtpp) REVERT: M 15 TYR cc_start: 0.9475 (t80) cc_final: 0.9149 (t80) REVERT: M 24 GLU cc_start: 0.9337 (tm-30) cc_final: 0.8741 (tm-30) REVERT: M 27 LYS cc_start: 0.9217 (tttt) cc_final: 0.8987 (ptmm) REVERT: DA 124 GLU cc_start: 0.8638 (pp20) cc_final: 0.8225 (pp20) REVERT: DA 125 ILE cc_start: 0.9535 (mm) cc_final: 0.9333 (mm) REVERT: DA 127 LYS cc_start: 0.9496 (tppp) cc_final: 0.9249 (tppp) REVERT: N 6 GLU cc_start: 0.9297 (tp30) cc_final: 0.8645 (tp30) REVERT: N 10 GLU cc_start: 0.9596 (mm-30) cc_final: 0.9077 (mm-30) REVERT: N 24 GLU cc_start: 0.9178 (tm-30) cc_final: 0.8794 (tm-30) REVERT: N 27 LYS cc_start: 0.9302 (tttt) cc_final: 0.9004 (ptmm) REVERT: EA 106 GLU cc_start: 0.9432 (tp30) cc_final: 0.9069 (tp30) REVERT: EA 113 LYS cc_start: 0.9601 (mttt) cc_final: 0.9370 (mtpp) REVERT: EA 117 LYS cc_start: 0.9762 (mttt) cc_final: 0.9368 (mmmm) REVERT: EA 120 GLU cc_start: 0.9586 (mt-10) cc_final: 0.9266 (pt0) REVERT: EA 125 ILE cc_start: 0.9512 (mm) cc_final: 0.9248 (pt) REVERT: O 6 GLU cc_start: 0.9323 (tp30) cc_final: 0.8524 (tp30) REVERT: O 10 GLU cc_start: 0.9630 (mm-30) cc_final: 0.8984 (mm-30) REVERT: O 13 LYS cc_start: 0.9686 (mttt) cc_final: 0.9344 (mtpp) REVERT: O 24 GLU cc_start: 0.9300 (tm-30) cc_final: 0.8607 (tm-30) REVERT: O 27 LYS cc_start: 0.9211 (tttt) cc_final: 0.8945 (ptmm) REVERT: FA 106 GLU cc_start: 0.9490 (mm-30) cc_final: 0.9226 (tp30) REVERT: FA 120 GLU cc_start: 0.9566 (mt-10) cc_final: 0.9199 (mt-10) REVERT: P 8 ASP cc_start: 0.9683 (m-30) cc_final: 0.9442 (m-30) REVERT: P 10 GLU cc_start: 0.9543 (mm-30) cc_final: 0.9293 (mm-30) REVERT: P 24 GLU cc_start: 0.9328 (tm-30) cc_final: 0.8731 (tm-30) REVERT: P 27 LYS cc_start: 0.9241 (tttt) cc_final: 0.8951 (ptmm) REVERT: GA 106 GLU cc_start: 0.9144 (tm-30) cc_final: 0.8900 (tp30) REVERT: GA 110 GLU cc_start: 0.9609 (tt0) cc_final: 0.9006 (tp30) REVERT: GA 117 LYS cc_start: 0.9760 (mttt) cc_final: 0.9472 (mmmm) REVERT: GA 120 GLU cc_start: 0.9513 (mt-10) cc_final: 0.9193 (mt-10) REVERT: GA 125 ILE cc_start: 0.9560 (mm) cc_final: 0.9303 (pt) REVERT: Q 6 GLU cc_start: 0.9246 (tp30) cc_final: 0.8529 (tp30) REVERT: Q 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.8857 (mm-30) REVERT: Q 13 LYS cc_start: 0.9748 (mttt) cc_final: 0.9392 (mtmm) REVERT: Q 20 GLU cc_start: 0.9282 (tm-30) cc_final: 0.8972 (tm-30) REVERT: Q 24 GLU cc_start: 0.9387 (tm-30) cc_final: 0.8755 (tm-30) REVERT: Q 27 LYS cc_start: 0.9190 (tttt) cc_final: 0.8876 (ptmm) REVERT: HA 110 GLU cc_start: 0.9596 (tt0) cc_final: 0.9065 (tp30) REVERT: HA 120 GLU cc_start: 0.9508 (mt-10) cc_final: 0.8993 (pt0) REVERT: HA 124 GLU cc_start: 0.8965 (pp20) cc_final: 0.8737 (pp20) REVERT: HA 125 ILE cc_start: 0.9411 (mm) cc_final: 0.9137 (mm) REVERT: R 6 GLU cc_start: 0.9400 (tp30) cc_final: 0.9182 (mm-30) REVERT: R 10 GLU cc_start: 0.9630 (mm-30) cc_final: 0.9268 (mm-30) REVERT: R 20 GLU cc_start: 0.9238 (tm-30) cc_final: 0.8863 (tm-30) REVERT: R 24 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8950 (tm-30) REVERT: R 27 LYS cc_start: 0.9212 (tttt) cc_final: 0.8975 (ptmm) REVERT: IA 106 GLU cc_start: 0.9498 (tp30) cc_final: 0.9289 (tp30) REVERT: IA 110 GLU cc_start: 0.9594 (tt0) cc_final: 0.8789 (tp30) REVERT: IA 117 LYS cc_start: 0.9826 (mttt) cc_final: 0.9458 (mmmm) REVERT: IA 120 GLU cc_start: 0.9659 (mt-10) cc_final: 0.9095 (pt0) REVERT: IA 124 GLU cc_start: 0.8953 (pp20) cc_final: 0.8532 (pp20) REVERT: IA 125 ILE cc_start: 0.9702 (tp) cc_final: 0.9405 (pt) REVERT: S 6 GLU cc_start: 0.9241 (tp30) cc_final: 0.8480 (tp30) REVERT: S 10 GLU cc_start: 0.9556 (mm-30) cc_final: 0.8965 (mm-30) REVERT: S 13 LYS cc_start: 0.9733 (mttt) cc_final: 0.9464 (mtpp) REVERT: S 20 GLU cc_start: 0.9108 (tm-30) cc_final: 0.8780 (tm-30) REVERT: S 29 GLN cc_start: 0.8769 (mt0) cc_final: 0.8515 (tp-100) REVERT: JA 110 GLU cc_start: 0.9452 (tt0) cc_final: 0.8750 (tp30) REVERT: JA 120 GLU cc_start: 0.9577 (mt-10) cc_final: 0.9140 (tp30) REVERT: JA 124 GLU cc_start: 0.8894 (pp20) cc_final: 0.8310 (pp20) REVERT: JA 125 ILE cc_start: 0.9587 (mm) cc_final: 0.9321 (mm) REVERT: JA 127 LYS cc_start: 0.9511 (tppp) cc_final: 0.9295 (tppt) REVERT: T 6 GLU cc_start: 0.9169 (tp30) cc_final: 0.8753 (tp30) REVERT: T 20 GLU cc_start: 0.9188 (tm-30) cc_final: 0.8831 (tm-30) REVERT: T 24 GLU cc_start: 0.9506 (tp30) cc_final: 0.8951 (tm-30) REVERT: KA 103 LYS cc_start: 0.9268 (mtpp) cc_final: 0.8866 (mtmm) REVERT: KA 106 GLU cc_start: 0.9501 (tp30) cc_final: 0.9226 (tp30) REVERT: KA 117 LYS cc_start: 0.9823 (mttt) cc_final: 0.9386 (mmmm) REVERT: KA 120 GLU cc_start: 0.9544 (mt-10) cc_final: 0.9067 (mt-10) REVERT: KA 124 GLU cc_start: 0.9389 (tm-30) cc_final: 0.8873 (tm-30) REVERT: U 6 GLU cc_start: 0.9389 (tp30) cc_final: 0.9099 (mm-30) REVERT: U 10 GLU cc_start: 0.9660 (mm-30) cc_final: 0.9352 (mm-30) REVERT: U 20 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8954 (tm-30) REVERT: U 24 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8788 (tm-30) REVERT: LA 106 GLU cc_start: 0.9591 (tp30) cc_final: 0.9362 (tp30) REVERT: LA 117 LYS cc_start: 0.9755 (mmmm) cc_final: 0.9444 (mmmm) REVERT: LA 120 GLU cc_start: 0.9580 (mt-10) cc_final: 0.8865 (pt0) REVERT: LA 124 GLU cc_start: 0.9454 (mm-30) cc_final: 0.9064 (mm-30) REVERT: V 6 GLU cc_start: 0.9297 (tp30) cc_final: 0.8654 (tp30) REVERT: V 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.9252 (mm-30) REVERT: V 20 GLU cc_start: 0.9271 (tm-30) cc_final: 0.9016 (tm-30) REVERT: V 24 GLU cc_start: 0.9304 (tm-30) cc_final: 0.8875 (tm-30) REVERT: V 27 LYS cc_start: 0.9283 (tttt) cc_final: 0.8990 (ptmm) REVERT: W 6 GLU cc_start: 0.9207 (tp30) cc_final: 0.8549 (tp30) REVERT: W 10 GLU cc_start: 0.9569 (mm-30) cc_final: 0.9155 (mm-30) REVERT: W 13 LYS cc_start: 0.9728 (mttt) cc_final: 0.9440 (mtpp) REVERT: W 24 GLU cc_start: 0.9099 (tm-30) cc_final: 0.8570 (tm-30) REVERT: W 27 LYS cc_start: 0.9389 (tttt) cc_final: 0.9145 (ptmm) REVERT: NA 106 GLU cc_start: 0.9474 (tp30) cc_final: 0.9242 (tp30) REVERT: NA 117 LYS cc_start: 0.9784 (mttt) cc_final: 0.9325 (mmmm) REVERT: NA 120 GLU cc_start: 0.9637 (mt-10) cc_final: 0.9200 (pt0) REVERT: OA 103 LYS cc_start: 0.8858 (mttt) cc_final: 0.8637 (mtmm) REVERT: OA 106 GLU cc_start: 0.9179 (pm20) cc_final: 0.8927 (pm20) REVERT: OA 110 GLU cc_start: 0.9675 (tt0) cc_final: 0.9047 (tp30) REVERT: OA 117 LYS cc_start: 0.9673 (mmmm) cc_final: 0.9390 (mmmm) REVERT: OA 120 GLU cc_start: 0.9480 (mt-10) cc_final: 0.8810 (mt-10) REVERT: OA 125 ILE cc_start: 0.9610 (tp) cc_final: 0.9362 (pt) REVERT: OA 127 LYS cc_start: 0.9181 (tppt) cc_final: 0.8861 (tppt) REVERT: Y 6 GLU cc_start: 0.9229 (tp30) cc_final: 0.8513 (tp30) REVERT: Y 10 GLU cc_start: 0.9602 (mm-30) cc_final: 0.9079 (mm-30) REVERT: Y 13 LYS cc_start: 0.9716 (mttt) cc_final: 0.9489 (mtpp) REVERT: Y 20 GLU cc_start: 0.9308 (tm-30) cc_final: 0.9085 (tm-30) REVERT: Y 24 GLU cc_start: 0.9332 (tm-30) cc_final: 0.8701 (tm-30) REVERT: Y 27 LYS cc_start: 0.9217 (tttt) cc_final: 0.8871 (ptmm) REVERT: PA 124 GLU cc_start: 0.9045 (pp20) cc_final: 0.8699 (pp20) REVERT: PA 125 ILE cc_start: 0.9574 (tp) cc_final: 0.9335 (pt) REVERT: PA 127 LYS cc_start: 0.9396 (tppp) cc_final: 0.9142 (tppp) REVERT: Z 6 GLU cc_start: 0.9199 (tp30) cc_final: 0.8760 (tp30) REVERT: Z 10 GLU cc_start: 0.9593 (mm-30) cc_final: 0.9319 (mm-30) REVERT: Z 13 LYS cc_start: 0.9739 (mttt) cc_final: 0.9416 (mtpp) REVERT: Z 24 GLU cc_start: 0.9315 (tm-30) cc_final: 0.8603 (tm-30) REVERT: Z 27 LYS cc_start: 0.9287 (tttt) cc_final: 0.9080 (ptmm) REVERT: QA 106 GLU cc_start: 0.9341 (tp30) cc_final: 0.9051 (tp30) REVERT: QA 110 GLU cc_start: 0.9545 (tt0) cc_final: 0.8886 (tp30) REVERT: QA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9181 (pt0) REVERT: a 6 GLU cc_start: 0.9339 (tp30) cc_final: 0.8423 (tp30) REVERT: a 10 GLU cc_start: 0.9555 (mm-30) cc_final: 0.8855 (mm-30) REVERT: a 20 GLU cc_start: 0.9234 (tm-30) cc_final: 0.8942 (tm-30) REVERT: a 24 GLU cc_start: 0.9184 (tm-30) cc_final: 0.8922 (tm-30) REVERT: RA 106 GLU cc_start: 0.9402 (tp30) cc_final: 0.9180 (tp30) REVERT: RA 110 GLU cc_start: 0.9308 (tp30) cc_final: 0.9005 (tp30) REVERT: RA 117 LYS cc_start: 0.9790 (mttt) cc_final: 0.9424 (mmmm) REVERT: RA 120 GLU cc_start: 0.9589 (mt-10) cc_final: 0.9106 (mt-10) REVERT: RA 125 ILE cc_start: 0.9659 (tp) cc_final: 0.9400 (tp) REVERT: RA 129 GLN cc_start: 0.8775 (mt0) cc_final: 0.8458 (mp10) REVERT: b 6 GLU cc_start: 0.9291 (tp30) cc_final: 0.8997 (mm-30) REVERT: b 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9213 (mm-30) REVERT: b 13 LYS cc_start: 0.9763 (mtpp) cc_final: 0.9381 (mtpp) REVERT: SA 125 ILE cc_start: 0.9630 (mm) cc_final: 0.9364 (pt) REVERT: c 6 GLU cc_start: 0.9153 (tp30) cc_final: 0.8389 (tp30) REVERT: c 10 GLU cc_start: 0.9563 (mm-30) cc_final: 0.9051 (mm-30) REVERT: c 20 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8874 (tm-30) REVERT: c 24 GLU cc_start: 0.9255 (tm-30) cc_final: 0.8604 (tm-30) REVERT: c 27 LYS cc_start: 0.9185 (tttt) cc_final: 0.8863 (ptmm) REVERT: TA 106 GLU cc_start: 0.9503 (tp30) cc_final: 0.9259 (tp30) REVERT: TA 110 GLU cc_start: 0.9334 (tt0) cc_final: 0.8961 (tp30) REVERT: TA 125 ILE cc_start: 0.9662 (mm) cc_final: 0.9434 (pt) REVERT: d 6 GLU cc_start: 0.9215 (tp30) cc_final: 0.8196 (tp30) REVERT: d 10 GLU cc_start: 0.9565 (mm-30) cc_final: 0.9025 (mm-30) REVERT: d 13 LYS cc_start: 0.9769 (mttt) cc_final: 0.9497 (mtpp) REVERT: UA 106 GLU cc_start: 0.9410 (tp30) cc_final: 0.8999 (tp30) REVERT: UA 117 LYS cc_start: 0.9763 (mmmm) cc_final: 0.9253 (mmmm) REVERT: UA 120 GLU cc_start: 0.9597 (mt-10) cc_final: 0.9118 (pt0) REVERT: e 6 GLU cc_start: 0.9374 (tp30) cc_final: 0.9075 (mm-30) REVERT: e 10 GLU cc_start: 0.9620 (mm-30) cc_final: 0.9248 (mm-30) REVERT: e 13 LYS cc_start: 0.9780 (mttt) cc_final: 0.9469 (mtpp) REVERT: VA 110 GLU cc_start: 0.9601 (tp30) cc_final: 0.9223 (tp30) REVERT: VA 117 LYS cc_start: 0.9750 (mmmm) cc_final: 0.9539 (mmmm) REVERT: VA 120 GLU cc_start: 0.9623 (mt-10) cc_final: 0.9014 (mt-10) REVERT: VA 124 GLU cc_start: 0.8681 (pp20) cc_final: 0.8442 (pp20) REVERT: VA 125 ILE cc_start: 0.9481 (mm) cc_final: 0.9184 (pt) REVERT: VA 127 LYS cc_start: 0.9519 (tppp) cc_final: 0.9228 (tppp) REVERT: f 8 ASP cc_start: 0.9705 (m-30) cc_final: 0.9485 (m-30) REVERT: f 10 GLU cc_start: 0.9595 (mm-30) cc_final: 0.9298 (mm-30) REVERT: f 20 GLU cc_start: 0.9355 (tm-30) cc_final: 0.9110 (tm-30) REVERT: f 24 GLU cc_start: 0.9134 (tm-30) cc_final: 0.8730 (tm-30) REVERT: WA 103 LYS cc_start: 0.9293 (mtmm) cc_final: 0.9019 (ptpp) REVERT: WA 110 GLU cc_start: 0.9542 (mt-10) cc_final: 0.9295 (tp30) REVERT: WA 120 GLU cc_start: 0.9604 (mt-10) cc_final: 0.8977 (mt-10) REVERT: WA 124 GLU cc_start: 0.9421 (mm-30) cc_final: 0.9154 (mm-30) REVERT: WA 125 ILE cc_start: 0.9545 (mm) cc_final: 0.9211 (pt) REVERT: g 8 ASP cc_start: 0.9681 (m-30) cc_final: 0.9471 (m-30) REVERT: g 29 GLN cc_start: 0.8781 (mt0) cc_final: 0.8489 (tp-100) REVERT: XA 106 GLU cc_start: 0.9428 (tp30) cc_final: 0.9145 (tp30) REVERT: XA 120 GLU cc_start: 0.9603 (mt-10) cc_final: 0.9075 (mt-10) REVERT: XA 127 LYS cc_start: 0.9422 (ttmm) cc_final: 0.9043 (tppp) REVERT: h 6 GLU cc_start: 0.9358 (tp30) cc_final: 0.9057 (mm-30) REVERT: h 8 ASP cc_start: 0.9773 (m-30) cc_final: 0.9521 (m-30) REVERT: h 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.9289 (mm-30) REVERT: h 13 LYS cc_start: 0.9720 (mttt) cc_final: 0.9442 (mtpp) REVERT: h 24 GLU cc_start: 0.9235 (tm-30) cc_final: 0.8792 (tm-30) REVERT: h 27 LYS cc_start: 0.9331 (tttt) cc_final: 0.9050 (ptmm) REVERT: YA 103 LYS cc_start: 0.9121 (mttm) cc_final: 0.8706 (mtpp) REVERT: YA 110 GLU cc_start: 0.9645 (tt0) cc_final: 0.9008 (tp30) REVERT: i 8 ASP cc_start: 0.9700 (m-30) cc_final: 0.9482 (m-30) REVERT: i 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9298 (mm-30) REVERT: i 27 LYS cc_start: 0.9393 (tttt) cc_final: 0.9066 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9636 (mt-10) cc_final: 0.8860 (tp30) REVERT: ZA 124 GLU cc_start: 0.9514 (mm-30) cc_final: 0.8437 (mm-30) REVERT: j 6 GLU cc_start: 0.9090 (tp30) cc_final: 0.8384 (tp30) REVERT: j 10 GLU cc_start: 0.9525 (mm-30) cc_final: 0.9116 (mm-30) REVERT: j 20 GLU cc_start: 0.9187 (tm-30) cc_final: 0.8979 (tm-30) REVERT: j 24 GLU cc_start: 0.9241 (tm-30) cc_final: 0.8650 (tm-30) REVERT: j 27 LYS cc_start: 0.9380 (tttt) cc_final: 0.9108 (ptmm) REVERT: aA 117 LYS cc_start: 0.9752 (mmmm) cc_final: 0.9445 (mmmm) REVERT: aA 120 GLU cc_start: 0.9674 (mt-10) cc_final: 0.9187 (mt-10) REVERT: aA 124 GLU cc_start: 0.8617 (pp20) cc_final: 0.8375 (pp20) REVERT: aA 125 ILE cc_start: 0.9480 (mm) cc_final: 0.9129 (pt) REVERT: k 6 GLU cc_start: 0.9264 (tp30) cc_final: 0.8493 (tp30) REVERT: k 10 GLU cc_start: 0.9595 (mm-30) cc_final: 0.9095 (mm-30) REVERT: k 24 GLU cc_start: 0.9308 (tm-30) cc_final: 0.8735 (tm-30) REVERT: bA 106 GLU cc_start: 0.9488 (tp30) cc_final: 0.9206 (tp30) REVERT: bA 110 GLU cc_start: 0.9569 (tp30) cc_final: 0.9240 (tp30) REVERT: bA 120 GLU cc_start: 0.9589 (mt-10) cc_final: 0.8983 (mt-10) REVERT: bA 124 GLU cc_start: 0.8913 (pp20) cc_final: 0.8332 (pp20) REVERT: bA 125 ILE cc_start: 0.9638 (tp) cc_final: 0.9201 (pt) REVERT: bA 127 LYS cc_start: 0.9333 (tppp) cc_final: 0.8924 (tppt) REVERT: l 6 GLU cc_start: 0.9188 (tp30) cc_final: 0.8434 (tp30) REVERT: l 10 GLU cc_start: 0.9549 (mm-30) cc_final: 0.9102 (mm-30) REVERT: l 20 GLU cc_start: 0.9191 (tm-30) cc_final: 0.8827 (tm-30) REVERT: l 27 LYS cc_start: 0.9412 (tttt) cc_final: 0.9085 (ttpt) REVERT: cA 103 LYS cc_start: 0.9317 (mtpp) cc_final: 0.8922 (mtmm) REVERT: cA 106 GLU cc_start: 0.9597 (tp30) cc_final: 0.9230 (tp30) REVERT: cA 117 LYS cc_start: 0.9788 (mttt) cc_final: 0.9335 (mmmm) REVERT: cA 119 LEU cc_start: 0.9361 (mt) cc_final: 0.9128 (mt) REVERT: cA 120 GLU cc_start: 0.9593 (mt-10) cc_final: 0.9169 (pt0) REVERT: cA 125 ILE cc_start: 0.9508 (mm) cc_final: 0.9212 (pt) REVERT: m 6 GLU cc_start: 0.9329 (tp30) cc_final: 0.8857 (tp30) REVERT: m 8 ASP cc_start: 0.9664 (m-30) cc_final: 0.9407 (m-30) REVERT: m 10 GLU cc_start: 0.9533 (mm-30) cc_final: 0.9177 (mm-30) REVERT: m 13 LYS cc_start: 0.9704 (mtpp) cc_final: 0.9477 (mtpp) REVERT: m 19 LEU cc_start: 0.9498 (mm) cc_final: 0.9112 (mm) REVERT: m 20 GLU cc_start: 0.9245 (tm-30) cc_final: 0.8878 (tm-30) REVERT: m 24 GLU cc_start: 0.9256 (tm-30) cc_final: 0.8507 (tm-30) REVERT: m 27 LYS cc_start: 0.9354 (tttt) cc_final: 0.9100 (ptmm) REVERT: dA 106 GLU cc_start: 0.9420 (tp30) cc_final: 0.9202 (tp30) REVERT: dA 110 GLU cc_start: 0.9594 (tt0) cc_final: 0.8692 (tp30) REVERT: dA 117 LYS cc_start: 0.9771 (mttt) cc_final: 0.9454 (mmmm) REVERT: dA 119 LEU cc_start: 0.9372 (mt) cc_final: 0.9027 (mt) REVERT: dA 120 GLU cc_start: 0.9369 (mt-10) cc_final: 0.8994 (mt-10) REVERT: n 6 GLU cc_start: 0.9192 (tp30) cc_final: 0.8776 (tp30) REVERT: n 8 ASP cc_start: 0.9682 (m-30) cc_final: 0.9482 (m-30) REVERT: n 20 GLU cc_start: 0.9332 (tm-30) cc_final: 0.9040 (tm-30) REVERT: n 24 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8567 (tm-30) REVERT: eA 110 GLU cc_start: 0.9595 (tt0) cc_final: 0.8832 (tp30) REVERT: eA 120 GLU cc_start: 0.9604 (mt-10) cc_final: 0.8935 (mt-10) REVERT: eA 124 GLU cc_start: 0.9469 (mm-30) cc_final: 0.9177 (mm-30) REVERT: eA 125 ILE cc_start: 0.9534 (mm) cc_final: 0.9213 (mm) REVERT: o 6 GLU cc_start: 0.9286 (tp30) cc_final: 0.8609 (tp30) REVERT: o 8 ASP cc_start: 0.9678 (m-30) cc_final: 0.9468 (m-30) REVERT: o 10 GLU cc_start: 0.9559 (mm-30) cc_final: 0.9120 (mm-30) REVERT: o 13 LYS cc_start: 0.9733 (mttt) cc_final: 0.9486 (mtpp) REVERT: o 24 GLU cc_start: 0.9347 (tm-30) cc_final: 0.8737 (tm-30) REVERT: o 27 LYS cc_start: 0.9165 (tttt) cc_final: 0.8900 (ptmm) REVERT: fA 103 LYS cc_start: 0.9373 (mttm) cc_final: 0.9169 (mtmm) REVERT: fA 117 LYS cc_start: 0.9756 (mttt) cc_final: 0.9438 (mmmm) REVERT: fA 120 GLU cc_start: 0.9602 (mt-10) cc_final: 0.8887 (mt-10) REVERT: fA 124 GLU cc_start: 0.9502 (mm-30) cc_final: 0.9187 (mm-30) REVERT: p 6 GLU cc_start: 0.9289 (tp30) cc_final: 0.8906 (tp30) REVERT: p 24 GLU cc_start: 0.9248 (tm-30) cc_final: 0.8897 (tm-30) REVERT: p 27 LYS cc_start: 0.9443 (tttt) cc_final: 0.9147 (ptmm) REVERT: gA 119 LEU cc_start: 0.9419 (mt) cc_final: 0.9156 (mt) REVERT: gA 120 GLU cc_start: 0.9696 (mt-10) cc_final: 0.9297 (mt-10) REVERT: gA 124 GLU cc_start: 0.8890 (pp20) cc_final: 0.8255 (pp20) REVERT: gA 127 LYS cc_start: 0.9337 (tppp) cc_final: 0.9066 (tppp) REVERT: q 6 GLU cc_start: 0.9193 (tp30) cc_final: 0.8813 (tp30) REVERT: q 8 ASP cc_start: 0.9721 (m-30) cc_final: 0.9472 (m-30) REVERT: q 24 GLU cc_start: 0.9044 (tm-30) cc_final: 0.8701 (tm-30) REVERT: q 27 LYS cc_start: 0.9237 (tttt) cc_final: 0.8906 (ptmm) REVERT: hA 106 GLU cc_start: 0.9468 (tp30) cc_final: 0.8943 (tp30) REVERT: hA 117 LYS cc_start: 0.9765 (mttt) cc_final: 0.9364 (mmmm) REVERT: hA 120 GLU cc_start: 0.9531 (mt-10) cc_final: 0.9021 (pt0) REVERT: hA 124 GLU cc_start: 0.8766 (pp20) cc_final: 0.8017 (pp20) REVERT: hA 125 ILE cc_start: 0.9452 (mm) cc_final: 0.9157 (mm) REVERT: r 1 GLN cc_start: 0.9186 (mt0) cc_final: 0.8950 (tt0) REVERT: r 10 GLU cc_start: 0.9591 (mm-30) cc_final: 0.9323 (mm-30) REVERT: r 13 LYS cc_start: 0.9694 (mttt) cc_final: 0.9404 (mtpp) REVERT: iA 106 GLU cc_start: 0.9348 (tp30) cc_final: 0.8769 (tp30) REVERT: iA 110 GLU cc_start: 0.9379 (tp30) cc_final: 0.9135 (tp30) REVERT: iA 117 LYS cc_start: 0.9745 (mttt) cc_final: 0.9492 (mmmm) REVERT: iA 120 GLU cc_start: 0.9540 (mt-10) cc_final: 0.9038 (pt0) REVERT: iA 124 GLU cc_start: 0.8655 (pp20) cc_final: 0.8247 (pp20) REVERT: iA 125 ILE cc_start: 0.9493 (mm) cc_final: 0.9206 (mm) REVERT: s 6 GLU cc_start: 0.9272 (tp30) cc_final: 0.8507 (tp30) REVERT: s 10 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9233 (mm-30) REVERT: s 20 GLU cc_start: 0.9233 (tm-30) cc_final: 0.9028 (tm-30) REVERT: s 24 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8425 (tm-30) REVERT: jA 106 GLU cc_start: 0.9423 (tp30) cc_final: 0.9176 (tp30) REVERT: jA 120 GLU cc_start: 0.9649 (mt-10) cc_final: 0.9214 (mt-10) REVERT: jA 125 ILE cc_start: 0.9560 (mm) cc_final: 0.9182 (mm) REVERT: t 6 GLU cc_start: 0.9242 (tp30) cc_final: 0.8422 (tp30) REVERT: t 10 GLU cc_start: 0.9514 (mm-30) cc_final: 0.8969 (mm-30) REVERT: kA 106 GLU cc_start: 0.9500 (tp30) cc_final: 0.9243 (tp30) REVERT: kA 120 GLU cc_start: 0.9571 (mt-10) cc_final: 0.8944 (mt-10) REVERT: kA 124 GLU cc_start: 0.9520 (mm-30) cc_final: 0.9219 (mm-30) REVERT: kA 125 ILE cc_start: 0.9553 (mm) cc_final: 0.9288 (pt) REVERT: u 6 GLU cc_start: 0.9186 (tp30) cc_final: 0.8321 (tp30) REVERT: u 10 GLU cc_start: 0.9511 (mm-30) cc_final: 0.8950 (mm-30) REVERT: u 13 LYS cc_start: 0.9733 (mtpt) cc_final: 0.9496 (mtpp) REVERT: u 19 LEU cc_start: 0.9415 (mm) cc_final: 0.9010 (mm) REVERT: u 20 GLU cc_start: 0.9113 (tm-30) cc_final: 0.8836 (tm-30) REVERT: lA 110 GLU cc_start: 0.9590 (tt0) cc_final: 0.9075 (tp30) REVERT: lA 120 GLU cc_start: 0.9635 (mt-10) cc_final: 0.9107 (mt-10) REVERT: lA 124 GLU cc_start: 0.9221 (tm-30) cc_final: 0.8904 (pp20) REVERT: lA 127 LYS cc_start: 0.9483 (tppp) cc_final: 0.9209 (tppp) REVERT: v 6 GLU cc_start: 0.9313 (tp30) cc_final: 0.8593 (tp30) REVERT: v 10 GLU cc_start: 0.9661 (mm-30) cc_final: 0.8991 (mm-30) REVERT: v 13 LYS cc_start: 0.9789 (mttt) cc_final: 0.9524 (mtpp) REVERT: v 24 GLU cc_start: 0.9319 (tm-30) cc_final: 0.8924 (tm-30) REVERT: mA 106 GLU cc_start: 0.9603 (tp30) cc_final: 0.9222 (tp30) REVERT: mA 120 GLU cc_start: 0.9619 (mt-10) cc_final: 0.9387 (tp30) REVERT: w 5 LEU cc_start: 0.9611 (mt) cc_final: 0.9370 (mp) REVERT: w 24 GLU cc_start: 0.9555 (tp30) cc_final: 0.9224 (tm-30) REVERT: nA 110 GLU cc_start: 0.9579 (mt-10) cc_final: 0.9251 (tp30) REVERT: nA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9501 (mmmm) REVERT: nA 120 GLU cc_start: 0.9541 (mt-10) cc_final: 0.9086 (mt-10) REVERT: nA 124 GLU cc_start: 0.9361 (tm-30) cc_final: 0.9051 (tm-30) REVERT: nA 127 LYS cc_start: 0.9351 (tppp) cc_final: 0.9141 (mptt) REVERT: x 10 GLU cc_start: 0.9668 (mm-30) cc_final: 0.9328 (mm-30) REVERT: x 20 GLU cc_start: 0.9209 (tm-30) cc_final: 0.9003 (tm-30) REVERT: x 24 GLU cc_start: 0.9510 (tp30) cc_final: 0.8800 (tm-30) REVERT: x 27 LYS cc_start: 0.9407 (tttt) cc_final: 0.9115 (ptmm) REVERT: oA 106 GLU cc_start: 0.9559 (tp30) cc_final: 0.9292 (tp30) REVERT: oA 110 GLU cc_start: 0.9332 (tt0) cc_final: 0.9032 (tp30) REVERT: y 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9383 (mm-30) REVERT: y 13 LYS cc_start: 0.9703 (mttt) cc_final: 0.9463 (mtpp) REVERT: y 24 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9021 (tm-30) REVERT: pA 110 GLU cc_start: 0.9479 (tp30) cc_final: 0.9195 (tp30) REVERT: pA 117 LYS cc_start: 0.9800 (mttt) cc_final: 0.9369 (mmmm) REVERT: pA 120 GLU cc_start: 0.9642 (mt-10) cc_final: 0.9156 (pt0) REVERT: pA 127 LYS cc_start: 0.9450 (tppp) cc_final: 0.9250 (mptt) REVERT: z 10 GLU cc_start: 0.9668 (mm-30) cc_final: 0.9248 (mm-30) REVERT: z 24 GLU cc_start: 0.9348 (tm-30) cc_final: 0.8940 (tm-30) REVERT: z 27 LYS cc_start: 0.9270 (tttt) cc_final: 0.9005 (ptmm) REVERT: qA 110 GLU cc_start: 0.9355 (tt0) cc_final: 0.8986 (tp30) REVERT: qA 120 GLU cc_start: 0.9431 (mt-10) cc_final: 0.9082 (pt0) REVERT: qA 125 ILE cc_start: 0.9642 (mm) cc_final: 0.9415 (mm) REVERT: 1 6 GLU cc_start: 0.9236 (tp30) cc_final: 0.8950 (tp30) REVERT: 1 10 GLU cc_start: 0.9530 (mm-30) cc_final: 0.9275 (mm-30) REVERT: 1 24 GLU cc_start: 0.9588 (tp30) cc_final: 0.8932 (tm-30) REVERT: 1 27 LYS cc_start: 0.9450 (tttt) cc_final: 0.9074 (ptmm) REVERT: rA 110 GLU cc_start: 0.9578 (tp30) cc_final: 0.9259 (tp30) REVERT: rA 120 GLU cc_start: 0.9681 (mt-10) cc_final: 0.9282 (tp30) REVERT: rA 127 LYS cc_start: 0.9482 (tppp) cc_final: 0.9212 (mptt) outliers start: 2 outliers final: 1 residues processed: 1408 average time/residue: 0.3777 time to fit residues: 807.7687 Evaluate side-chains 1134 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 1 poor density : 1133 time to evaluate : 2.684 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 200 optimal weight: 5.9990 chunk 158 optimal weight: 5.9990 chunk 42 optimal weight: 5.9990 chunk 211 optimal weight: 8.9990 chunk 43 optimal weight: 1.9990 chunk 145 optimal weight: 6.9990 chunk 74 optimal weight: 5.9990 chunk 16 optimal weight: 9.9990 chunk 132 optimal weight: 10.0000 chunk 135 optimal weight: 10.0000 chunk 137 optimal weight: 6.9990 overall best weight: 5.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: MA 122 HIS qA 101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2943 r_free = 0.2943 target = 0.045557 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 24)----------------| | r_work = 0.2581 r_free = 0.2581 target = 0.031713 restraints weight = 102609.858| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2635 r_free = 0.2635 target = 0.033399 restraints weight = 54954.975| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2669 r_free = 0.2669 target = 0.034535 restraints weight = 36154.971| |-----------------------------------------------------------------------------| r_work (final): 0.2654 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8748 moved from start: 0.4670 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.041 23956 Z= 0.221 Angle : 0.539 6.984 32118 Z= 0.314 Chirality : 0.037 0.138 3922 Planarity : 0.002 0.010 4028 Dihedral : 4.585 62.909 3180 Min Nonbonded Distance : 2.446 Molprobity Statistics. All-atom Clashscore : 10.86 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.38 % Favored : 99.62 % Rotamer: Outliers : 0.13 % Allowed : 4.81 % Favored : 95.06 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.72 (0.13), residues: 2862 helix: 3.06 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.001 HIS 8 122 TYR 0.018 0.002 TYR G 15 Details of bonding type rmsd hydrogen bonds : bond 0.03562 ( 2540) hydrogen bonds : angle 4.02975 ( 7620) covalent geometry : bond 0.00477 (23956) covalent geometry : angle 0.53925 (32118) *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1327 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 3 poor density : 1324 time to evaluate : 2.684 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: A 6 GLU cc_start: 0.9413 (tp30) cc_final: 0.8510 (tp30) REVERT: A 10 GLU cc_start: 0.9611 (mm-30) cc_final: 0.8881 (mm-30) REVERT: A 19 LEU cc_start: 0.9444 (mm) cc_final: 0.9200 (mm) REVERT: A 24 GLU cc_start: 0.9319 (tm-30) cc_final: 0.9018 (tm-30) REVERT: A 27 LYS cc_start: 0.9121 (tttt) cc_final: 0.8799 (ptmm) REVERT: 0 103 LYS cc_start: 0.9167 (mttt) cc_final: 0.8936 (mtpp) REVERT: 0 117 LYS cc_start: 0.9772 (mttt) cc_final: 0.9517 (mmmm) REVERT: 0 120 GLU cc_start: 0.9562 (mt-10) cc_final: 0.9006 (mt-10) REVERT: 0 124 GLU cc_start: 0.8632 (pp20) cc_final: 0.8175 (pp20) REVERT: 0 127 LYS cc_start: 0.9494 (tppp) cc_final: 0.9287 (tppp) REVERT: B 6 GLU cc_start: 0.9343 (tp30) cc_final: 0.8624 (tp30) REVERT: B 8 ASP cc_start: 0.9734 (m-30) cc_final: 0.9464 (m-30) REVERT: B 10 GLU cc_start: 0.9603 (mm-30) cc_final: 0.9139 (mm-30) REVERT: B 13 LYS cc_start: 0.9741 (mtpt) cc_final: 0.9429 (mtpp) REVERT: B 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.9028 (tm-30) REVERT: B 24 GLU cc_start: 0.9148 (tm-30) cc_final: 0.8591 (tm-30) REVERT: B 27 LYS cc_start: 0.9246 (tttt) cc_final: 0.8981 (ptmm) REVERT: 2 106 GLU cc_start: 0.9444 (tp30) cc_final: 0.9185 (tp30) REVERT: 2 110 GLU cc_start: 0.9625 (tt0) cc_final: 0.8919 (tp30) REVERT: 2 117 LYS cc_start: 0.9788 (mttt) cc_final: 0.9372 (mmmm) REVERT: 2 120 GLU cc_start: 0.9531 (mt-10) cc_final: 0.9147 (mt-10) REVERT: 2 125 ILE cc_start: 0.9455 (mm) cc_final: 0.9199 (mm) REVERT: C 6 GLU cc_start: 0.9296 (tp30) cc_final: 0.8551 (tp30) REVERT: C 8 ASP cc_start: 0.9756 (m-30) cc_final: 0.9547 (m-30) REVERT: C 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9097 (mm-30) REVERT: C 24 GLU cc_start: 0.9278 (tm-30) cc_final: 0.8959 (tm-30) REVERT: 3 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9463 (mmmm) REVERT: 3 120 GLU cc_start: 0.9513 (mt-10) cc_final: 0.9120 (pt0) REVERT: 3 125 ILE cc_start: 0.9568 (tp) cc_final: 0.9282 (pt) REVERT: D 6 GLU cc_start: 0.9184 (tp30) cc_final: 0.8852 (tp30) REVERT: D 8 ASP cc_start: 0.9672 (m-30) cc_final: 0.9451 (m-30) REVERT: D 24 GLU cc_start: 0.9271 (tm-30) cc_final: 0.9060 (tm-30) REVERT: D 27 LYS cc_start: 0.9207 (tttt) cc_final: 0.8955 (ptmm) REVERT: 4 110 GLU cc_start: 0.9610 (tt0) cc_final: 0.9079 (tp30) REVERT: 4 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9100 (mt) REVERT: 4 120 GLU cc_start: 0.9646 (mt-10) cc_final: 0.9214 (mt-10) REVERT: 4 124 GLU cc_start: 0.8714 (pp20) cc_final: 0.8267 (pp20) REVERT: 4 125 ILE cc_start: 0.9488 (mm) cc_final: 0.9167 (mm) REVERT: E 8 ASP cc_start: 0.9746 (m-30) cc_final: 0.9449 (m-30) REVERT: E 10 GLU cc_start: 0.9610 (mm-30) cc_final: 0.9382 (mm-30) REVERT: E 15 TYR cc_start: 0.9589 (t80) cc_final: 0.9328 (t80) REVERT: E 24 GLU cc_start: 0.9252 (tm-30) cc_final: 0.8772 (tm-30) REVERT: E 27 LYS cc_start: 0.9291 (tttt) cc_final: 0.9024 (ptmm) REVERT: 5 103 LYS cc_start: 0.9428 (mttm) cc_final: 0.9129 (mtmm) REVERT: 5 106 GLU cc_start: 0.9486 (tp30) cc_final: 0.9071 (tp30) REVERT: 5 117 LYS cc_start: 0.9821 (mttt) cc_final: 0.9454 (mmmm) REVERT: 5 120 GLU cc_start: 0.9595 (mt-10) cc_final: 0.9245 (mt-10) REVERT: 5 125 ILE cc_start: 0.9504 (mm) cc_final: 0.9280 (mm) REVERT: F 6 GLU cc_start: 0.9306 (tp30) cc_final: 0.8698 (tp30) REVERT: F 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.9289 (mm-30) REVERT: F 24 GLU cc_start: 0.9207 (tm-30) cc_final: 0.8650 (tm-30) REVERT: 6 106 GLU cc_start: 0.9407 (tp30) cc_final: 0.8986 (tp30) REVERT: 6 110 GLU cc_start: 0.9707 (tt0) cc_final: 0.9051 (tp30) REVERT: 6 117 LYS cc_start: 0.9749 (mttt) cc_final: 0.9460 (mmmm) REVERT: 6 120 GLU cc_start: 0.9554 (mt-10) cc_final: 0.9205 (pt0) REVERT: 6 124 GLU cc_start: 0.8661 (pp20) cc_final: 0.8308 (pp20) REVERT: 6 127 LYS cc_start: 0.9082 (tppt) cc_final: 0.8874 (tppt) REVERT: G 6 GLU cc_start: 0.9269 (tp30) cc_final: 0.8689 (tp30) REVERT: G 10 GLU cc_start: 0.9674 (mm-30) cc_final: 0.9158 (mm-30) REVERT: G 13 LYS cc_start: 0.9733 (mttt) cc_final: 0.9417 (mtpp) REVERT: G 24 GLU cc_start: 0.9161 (tm-30) cc_final: 0.8727 (tm-30) REVERT: G 27 LYS cc_start: 0.9413 (tttt) cc_final: 0.9089 (ptmm) REVERT: 7 120 GLU cc_start: 0.9216 (tp30) cc_final: 0.8858 (tp30) REVERT: 7 124 GLU cc_start: 0.8723 (pm20) cc_final: 0.8475 (pm20) REVERT: 7 125 ILE cc_start: 0.9432 (mm) cc_final: 0.9111 (pt) REVERT: H 8 ASP cc_start: 0.9745 (m-30) cc_final: 0.9463 (m-30) REVERT: H 10 GLU cc_start: 0.9605 (mm-30) cc_final: 0.8874 (mm-30) REVERT: H 13 LYS cc_start: 0.9769 (mttt) cc_final: 0.9358 (mtmm) REVERT: 8 117 LYS cc_start: 0.9807 (mmmm) cc_final: 0.9347 (mmmm) REVERT: 8 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.8981 (pt0) REVERT: I 6 GLU cc_start: 0.9402 (tp30) cc_final: 0.8817 (tp30) REVERT: I 8 ASP cc_start: 0.9758 (m-30) cc_final: 0.9474 (m-30) REVERT: I 10 GLU cc_start: 0.9636 (mm-30) cc_final: 0.9266 (mm-30) REVERT: I 13 LYS cc_start: 0.9775 (mttt) cc_final: 0.9534 (mtpp) REVERT: I 20 GLU cc_start: 0.9322 (tm-30) cc_final: 0.9034 (tm-30) REVERT: 9 106 GLU cc_start: 0.9469 (mm-30) cc_final: 0.9214 (tp30) REVERT: 9 110 GLU cc_start: 0.9600 (tt0) cc_final: 0.8951 (tp30) REVERT: 9 117 LYS cc_start: 0.9801 (mttt) cc_final: 0.9353 (mmmm) REVERT: 9 120 GLU cc_start: 0.9473 (mt-10) cc_final: 0.8829 (pt0) REVERT: 9 124 GLU cc_start: 0.9439 (mm-30) cc_final: 0.9153 (mm-30) REVERT: J 6 GLU cc_start: 0.9239 (tp30) cc_final: 0.8750 (tp30) REVERT: J 19 LEU cc_start: 0.9425 (mm) cc_final: 0.9207 (mm) REVERT: J 20 GLU cc_start: 0.9231 (tm-30) cc_final: 0.8898 (tm-30) REVERT: J 27 LYS cc_start: 0.9325 (tttt) cc_final: 0.9112 (ttpt) REVERT: AA 120 GLU cc_start: 0.9536 (mt-10) cc_final: 0.9181 (pt0) REVERT: K 6 GLU cc_start: 0.9333 (tp30) cc_final: 0.8425 (tp30) REVERT: K 8 ASP cc_start: 0.9688 (m-30) cc_final: 0.9450 (m-30) REVERT: K 10 GLU cc_start: 0.9613 (mm-30) cc_final: 0.9100 (mm-30) REVERT: K 19 LEU cc_start: 0.9377 (mm) cc_final: 0.9134 (mm) REVERT: K 20 GLU cc_start: 0.9308 (tm-30) cc_final: 0.8904 (tm-30) REVERT: K 27 LYS cc_start: 0.9226 (tttt) cc_final: 0.8950 (ptmm) REVERT: BA 106 GLU cc_start: 0.9474 (tp30) cc_final: 0.9207 (tp30) REVERT: BA 110 GLU cc_start: 0.9445 (tp30) cc_final: 0.9114 (tp30) REVERT: BA 117 LYS cc_start: 0.9788 (mmmm) cc_final: 0.9348 (mmmm) REVERT: BA 120 GLU cc_start: 0.9628 (mt-10) cc_final: 0.9138 (pt0) REVERT: BA 124 GLU cc_start: 0.8609 (pp20) cc_final: 0.8259 (pp20) REVERT: L 6 GLU cc_start: 0.9322 (tp30) cc_final: 0.9046 (tp30) REVERT: L 8 ASP cc_start: 0.9693 (m-30) cc_final: 0.9432 (m-30) REVERT: L 27 LYS cc_start: 0.9434 (tttt) cc_final: 0.8968 (ptmm) REVERT: CA 117 LYS cc_start: 0.9810 (mttt) cc_final: 0.9475 (mmmm) REVERT: CA 120 GLU cc_start: 0.9634 (mt-10) cc_final: 0.9092 (mp0) REVERT: CA 125 ILE cc_start: 0.9620 (tp) cc_final: 0.9369 (pt) REVERT: M 6 GLU cc_start: 0.9230 (tp30) cc_final: 0.8681 (tp30) REVERT: M 10 GLU cc_start: 0.9632 (mm-30) cc_final: 0.9183 (mm-30) REVERT: M 13 LYS cc_start: 0.9761 (mttt) cc_final: 0.9474 (mtpp) REVERT: M 15 TYR cc_start: 0.9568 (t80) cc_final: 0.9248 (t80) REVERT: M 24 GLU cc_start: 0.9317 (tm-30) cc_final: 0.9104 (tm-30) REVERT: M 25 ILE cc_start: 0.8812 (mt) cc_final: 0.8609 (mt) REVERT: M 27 LYS cc_start: 0.9267 (tttt) cc_final: 0.9029 (ptmm) REVERT: DA 110 GLU cc_start: 0.9439 (tp30) cc_final: 0.9239 (tp30) REVERT: DA 117 LYS cc_start: 0.9699 (mmmm) cc_final: 0.9493 (mmmm) REVERT: DA 127 LYS cc_start: 0.9483 (tppp) cc_final: 0.9255 (tppp) REVERT: N 6 GLU cc_start: 0.9375 (tp30) cc_final: 0.8704 (tp30) REVERT: N 8 ASP cc_start: 0.9731 (m-30) cc_final: 0.9519 (m-30) REVERT: N 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9024 (mm-30) REVERT: N 24 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8693 (tm-30) REVERT: N 27 LYS cc_start: 0.9308 (tttt) cc_final: 0.8992 (ptmm) REVERT: EA 106 GLU cc_start: 0.9470 (tp30) cc_final: 0.9264 (tp30) REVERT: EA 113 LYS cc_start: 0.9626 (mttt) cc_final: 0.9332 (mtpp) REVERT: EA 117 LYS cc_start: 0.9784 (mttt) cc_final: 0.9463 (mmmm) REVERT: EA 120 GLU cc_start: 0.9601 (mt-10) cc_final: 0.9271 (mt-10) REVERT: EA 124 GLU cc_start: 0.8700 (pp20) cc_final: 0.8497 (pp20) REVERT: O 6 GLU cc_start: 0.9381 (tp30) cc_final: 0.8713 (tp30) REVERT: O 10 GLU cc_start: 0.9623 (mm-30) cc_final: 0.9150 (mm-30) REVERT: O 13 LYS cc_start: 0.9730 (mttt) cc_final: 0.9382 (mtpp) REVERT: O 20 GLU cc_start: 0.9324 (tm-30) cc_final: 0.9123 (tm-30) REVERT: O 24 GLU cc_start: 0.9282 (tm-30) cc_final: 0.8929 (tm-30) REVERT: FA 106 GLU cc_start: 0.9550 (mm-30) cc_final: 0.9311 (tp30) REVERT: FA 120 GLU cc_start: 0.9557 (mt-10) cc_final: 0.9225 (mt-10) REVERT: P 8 ASP cc_start: 0.9690 (m-30) cc_final: 0.9488 (m-30) REVERT: P 24 GLU cc_start: 0.9336 (tm-30) cc_final: 0.9043 (tm-30) REVERT: P 27 LYS cc_start: 0.9273 (tttt) cc_final: 0.8998 (ptmm) REVERT: GA 103 LYS cc_start: 0.9337 (mtmm) cc_final: 0.9098 (mtmm) REVERT: GA 106 GLU cc_start: 0.9239 (tm-30) cc_final: 0.8869 (tm-30) REVERT: GA 110 GLU cc_start: 0.9630 (tt0) cc_final: 0.9094 (tp30) REVERT: GA 125 ILE cc_start: 0.9582 (mm) cc_final: 0.9334 (pt) REVERT: Q 6 GLU cc_start: 0.9314 (tp30) cc_final: 0.8598 (tp30) REVERT: Q 10 GLU cc_start: 0.9584 (mm-30) cc_final: 0.8899 (mm-30) REVERT: Q 13 LYS cc_start: 0.9764 (mttt) cc_final: 0.9418 (mtmm) REVERT: Q 20 GLU cc_start: 0.9335 (tm-30) cc_final: 0.9047 (tm-30) REVERT: Q 24 GLU cc_start: 0.9284 (tm-30) cc_final: 0.9060 (tm-30) REVERT: Q 27 LYS cc_start: 0.9204 (tttt) cc_final: 0.8904 (ptmm) REVERT: HA 106 GLU cc_start: 0.9457 (tp30) cc_final: 0.9053 (tp30) REVERT: HA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9145 (tp30) REVERT: HA 120 GLU cc_start: 0.9629 (mt-10) cc_final: 0.9156 (pt0) REVERT: HA 125 ILE cc_start: 0.9372 (mm) cc_final: 0.9154 (mm) REVERT: R 6 GLU cc_start: 0.9438 (tp30) cc_final: 0.8443 (tp30) REVERT: R 10 GLU cc_start: 0.9615 (mm-30) cc_final: 0.9038 (mm-30) REVERT: R 20 GLU cc_start: 0.9308 (tm-30) cc_final: 0.8979 (tm-30) REVERT: R 24 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8714 (tm-30) REVERT: R 27 LYS cc_start: 0.9189 (tttt) cc_final: 0.8947 (ptmm) REVERT: IA 110 GLU cc_start: 0.9628 (tt0) cc_final: 0.8836 (tp30) REVERT: IA 117 LYS cc_start: 0.9829 (mttt) cc_final: 0.9457 (mmmm) REVERT: IA 120 GLU cc_start: 0.9674 (mt-10) cc_final: 0.9118 (pt0) REVERT: IA 124 GLU cc_start: 0.8997 (pp20) cc_final: 0.8410 (pp20) REVERT: IA 125 ILE cc_start: 0.9680 (tp) cc_final: 0.9356 (pt) REVERT: S 6 GLU cc_start: 0.9275 (tp30) cc_final: 0.8558 (tp30) REVERT: S 8 ASP cc_start: 0.9727 (m-30) cc_final: 0.9428 (m-30) REVERT: S 10 GLU cc_start: 0.9630 (mm-30) cc_final: 0.9011 (mm-30) REVERT: S 13 LYS cc_start: 0.9748 (mttt) cc_final: 0.9506 (mtpp) REVERT: S 20 GLU cc_start: 0.9184 (tm-30) cc_final: 0.8841 (tm-30) REVERT: JA 106 GLU cc_start: 0.9521 (tp30) cc_final: 0.9206 (tp30) REVERT: JA 110 GLU cc_start: 0.9516 (tt0) cc_final: 0.8873 (tp30) REVERT: JA 120 GLU cc_start: 0.9589 (mt-10) cc_final: 0.9121 (tp30) REVERT: JA 124 GLU cc_start: 0.8903 (pp20) cc_final: 0.8334 (pp20) REVERT: JA 125 ILE cc_start: 0.9581 (mm) cc_final: 0.9320 (mm) REVERT: T 6 GLU cc_start: 0.9201 (tp30) cc_final: 0.8846 (tp30) REVERT: T 20 GLU cc_start: 0.9279 (tm-30) cc_final: 0.8936 (tm-30) REVERT: T 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.8957 (tm-30) REVERT: KA 106 GLU cc_start: 0.9537 (tp30) cc_final: 0.9237 (tp30) REVERT: KA 110 GLU cc_start: 0.9408 (tp30) cc_final: 0.9192 (tp30) REVERT: KA 117 LYS cc_start: 0.9810 (mttt) cc_final: 0.9394 (mmmm) REVERT: KA 120 GLU cc_start: 0.9545 (mt-10) cc_final: 0.9067 (mt-10) REVERT: KA 125 ILE cc_start: 0.9645 (mm) cc_final: 0.9386 (pt) REVERT: U 6 GLU cc_start: 0.9464 (tp30) cc_final: 0.8847 (tp30) REVERT: U 10 GLU cc_start: 0.9656 (mm-30) cc_final: 0.9349 (mm-30) REVERT: U 20 GLU cc_start: 0.9326 (tm-30) cc_final: 0.8943 (tm-30) REVERT: U 24 GLU cc_start: 0.9341 (tm-30) cc_final: 0.8903 (tm-30) REVERT: LA 106 GLU cc_start: 0.9612 (tp30) cc_final: 0.9382 (tp30) REVERT: LA 117 LYS cc_start: 0.9763 (mmmm) cc_final: 0.9487 (mmmm) REVERT: LA 120 GLU cc_start: 0.9581 (mt-10) cc_final: 0.9007 (pt0) REVERT: LA 124 GLU cc_start: 0.9449 (mm-30) cc_final: 0.9155 (mm-30) REVERT: V 6 GLU cc_start: 0.9350 (tp30) cc_final: 0.8850 (tp30) REVERT: V 8 ASP cc_start: 0.9685 (m-30) cc_final: 0.9398 (m-30) REVERT: V 10 GLU cc_start: 0.9606 (mm-30) cc_final: 0.9385 (mm-30) REVERT: V 20 GLU cc_start: 0.9361 (tm-30) cc_final: 0.9105 (tm-30) REVERT: V 24 GLU cc_start: 0.9336 (tm-30) cc_final: 0.8784 (tm-30) REVERT: V 27 LYS cc_start: 0.9359 (tttt) cc_final: 0.9059 (ptmm) REVERT: MA 120 GLU cc_start: 0.9535 (mt-10) cc_final: 0.8925 (mt-10) REVERT: W 6 GLU cc_start: 0.9279 (tp30) cc_final: 0.8896 (tp30) REVERT: W 8 ASP cc_start: 0.9745 (m-30) cc_final: 0.9463 (m-30) REVERT: W 10 GLU cc_start: 0.9604 (mm-30) cc_final: 0.9398 (mm-30) REVERT: W 13 LYS cc_start: 0.9752 (mttt) cc_final: 0.9538 (mtpp) REVERT: W 24 GLU cc_start: 0.8991 (tm-30) cc_final: 0.8780 (tm-30) REVERT: NA 106 GLU cc_start: 0.9498 (tp30) cc_final: 0.9295 (tp30) REVERT: NA 117 LYS cc_start: 0.9789 (mttt) cc_final: 0.9392 (mmmm) REVERT: NA 120 GLU cc_start: 0.9667 (mt-10) cc_final: 0.9282 (pt0) REVERT: X 6 GLU cc_start: 0.9409 (tp30) cc_final: 0.9152 (tp30) REVERT: X 24 GLU cc_start: 0.9175 (tm-30) cc_final: 0.8963 (tm-30) REVERT: OA 110 GLU cc_start: 0.9683 (tt0) cc_final: 0.9094 (tp30) REVERT: OA 117 LYS cc_start: 0.9697 (mmmm) cc_final: 0.9412 (mmmm) REVERT: OA 120 GLU cc_start: 0.9521 (mt-10) cc_final: 0.8854 (mt-10) REVERT: OA 124 GLU cc_start: 0.9105 (pp20) cc_final: 0.8849 (pp20) REVERT: OA 125 ILE cc_start: 0.9634 (tp) cc_final: 0.9390 (pt) REVERT: OA 127 LYS cc_start: 0.9174 (tppt) cc_final: 0.8915 (tppt) REVERT: Y 6 GLU cc_start: 0.9303 (tp30) cc_final: 0.8791 (tp30) REVERT: Y 10 GLU cc_start: 0.9606 (mm-30) cc_final: 0.9221 (mm-30) REVERT: Y 13 LYS cc_start: 0.9733 (mttt) cc_final: 0.9504 (mtpp) REVERT: Y 20 GLU cc_start: 0.9401 (tm-30) cc_final: 0.9199 (tm-30) REVERT: Y 24 GLU cc_start: 0.9442 (tm-30) cc_final: 0.8750 (tm-30) REVERT: Y 25 ILE cc_start: 0.9050 (mt) cc_final: 0.8760 (mt) REVERT: Y 27 LYS cc_start: 0.9246 (tttt) cc_final: 0.8911 (ptmm) REVERT: PA 120 GLU cc_start: 0.9764 (mt-10) cc_final: 0.9396 (mt-10) REVERT: PA 124 GLU cc_start: 0.9085 (pp20) cc_final: 0.8780 (pp20) REVERT: PA 125 ILE cc_start: 0.9584 (tp) cc_final: 0.9363 (pt) REVERT: Z 5 LEU cc_start: 0.9488 (mt) cc_final: 0.9278 (mp) REVERT: Z 6 GLU cc_start: 0.9245 (tp30) cc_final: 0.8899 (tp30) REVERT: Z 8 ASP cc_start: 0.9712 (m-30) cc_final: 0.9462 (m-30) REVERT: Z 10 GLU cc_start: 0.9612 (mm-30) cc_final: 0.9380 (mm-30) REVERT: Z 24 GLU cc_start: 0.9409 (tm-30) cc_final: 0.8753 (tm-30) REVERT: Z 27 LYS cc_start: 0.9320 (tttt) cc_final: 0.9096 (ptmm) REVERT: QA 106 GLU cc_start: 0.9356 (tp30) cc_final: 0.9138 (tp30) REVERT: QA 110 GLU cc_start: 0.9586 (tt0) cc_final: 0.8902 (tp30) REVERT: QA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9187 (mt-10) REVERT: a 6 GLU cc_start: 0.9381 (tp30) cc_final: 0.8589 (tp30) REVERT: a 8 ASP cc_start: 0.9619 (m-30) cc_final: 0.9389 (m-30) REVERT: a 10 GLU cc_start: 0.9600 (mm-30) cc_final: 0.9065 (mm-30) REVERT: a 20 GLU cc_start: 0.9332 (tm-30) cc_final: 0.9055 (tm-30) REVERT: a 24 GLU cc_start: 0.9196 (tm-30) cc_final: 0.8472 (tm-30) REVERT: RA 106 GLU cc_start: 0.9451 (tp30) cc_final: 0.9201 (tp30) REVERT: RA 117 LYS cc_start: 0.9787 (mttt) cc_final: 0.9411 (mmmm) REVERT: RA 120 GLU cc_start: 0.9602 (mt-10) cc_final: 0.9127 (mt-10) REVERT: RA 125 ILE cc_start: 0.9657 (tp) cc_final: 0.9431 (tp) REVERT: RA 129 GLN cc_start: 0.8751 (mt0) cc_final: 0.8432 (mp10) REVERT: b 6 GLU cc_start: 0.9264 (tp30) cc_final: 0.8287 (tp30) REVERT: b 10 GLU cc_start: 0.9623 (mm-30) cc_final: 0.8732 (mm-30) REVERT: b 13 LYS cc_start: 0.9786 (mtpp) cc_final: 0.9299 (mtmm) REVERT: SA 125 ILE cc_start: 0.9627 (mm) cc_final: 0.9145 (pt) REVERT: c 6 GLU cc_start: 0.9251 (tp30) cc_final: 0.8507 (tp30) REVERT: c 8 ASP cc_start: 0.9674 (m-30) cc_final: 0.9452 (m-30) REVERT: c 10 GLU cc_start: 0.9574 (mm-30) cc_final: 0.8800 (mm-30) REVERT: c 13 LYS cc_start: 0.9598 (mtpp) cc_final: 0.9036 (mtmm) REVERT: c 24 GLU cc_start: 0.9232 (tm-30) cc_final: 0.8737 (tm-30) REVERT: c 27 LYS cc_start: 0.9166 (tttt) cc_final: 0.8900 (ptmm) REVERT: TA 106 GLU cc_start: 0.9539 (tp30) cc_final: 0.9289 (tp30) REVERT: TA 110 GLU cc_start: 0.9453 (tt0) cc_final: 0.8995 (tp30) REVERT: TA 124 GLU cc_start: 0.9332 (tm-30) cc_final: 0.9125 (tm-30) REVERT: TA 125 ILE cc_start: 0.9644 (mm) cc_final: 0.9420 (mm) REVERT: d 6 GLU cc_start: 0.9257 (tp30) cc_final: 0.8450 (tp30) REVERT: d 8 ASP cc_start: 0.9703 (m-30) cc_final: 0.9460 (m-30) REVERT: d 10 GLU cc_start: 0.9617 (mm-30) cc_final: 0.9178 (mm-30) REVERT: d 13 LYS cc_start: 0.9776 (mttt) cc_final: 0.9537 (mtpp) REVERT: d 24 GLU cc_start: 0.9598 (tp30) cc_final: 0.8725 (tm-30) REVERT: UA 106 GLU cc_start: 0.9394 (tp30) cc_final: 0.9133 (tp30) REVERT: UA 120 GLU cc_start: 0.9615 (mt-10) cc_final: 0.9048 (mt-10) REVERT: UA 129 GLN cc_start: 0.8841 (mt0) cc_final: 0.8567 (mt0) REVERT: e 6 GLU cc_start: 0.9418 (tp30) cc_final: 0.8507 (tp30) REVERT: e 10 GLU cc_start: 0.9618 (mm-30) cc_final: 0.9093 (mm-30) REVERT: e 13 LYS cc_start: 0.9782 (mttt) cc_final: 0.9480 (mtpp) REVERT: VA 110 GLU cc_start: 0.9603 (tp30) cc_final: 0.9251 (tp30) REVERT: VA 117 LYS cc_start: 0.9770 (mmmm) cc_final: 0.9536 (mmmm) REVERT: VA 120 GLU cc_start: 0.9634 (mt-10) cc_final: 0.9121 (mt-10) REVERT: VA 127 LYS cc_start: 0.9497 (tppp) cc_final: 0.9228 (tppp) REVERT: f 8 ASP cc_start: 0.9745 (m-30) cc_final: 0.9505 (m-30) REVERT: f 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9396 (mm-30) REVERT: f 20 GLU cc_start: 0.9396 (tm-30) cc_final: 0.9125 (tm-30) REVERT: f 24 GLU cc_start: 0.9203 (tm-30) cc_final: 0.8657 (tm-30) REVERT: WA 120 GLU cc_start: 0.9622 (mt-10) cc_final: 0.9012 (mt-10) REVERT: WA 124 GLU cc_start: 0.9396 (mm-30) cc_final: 0.9185 (mm-30) REVERT: g 29 GLN cc_start: 0.8955 (mt0) cc_final: 0.8529 (tp-100) REVERT: XA 106 GLU cc_start: 0.9467 (tp30) cc_final: 0.9188 (tp30) REVERT: XA 120 GLU cc_start: 0.9626 (mt-10) cc_final: 0.9146 (mt-10) REVERT: h 8 ASP cc_start: 0.9746 (m-30) cc_final: 0.9516 (m-30) REVERT: h 10 GLU cc_start: 0.9589 (mm-30) cc_final: 0.9315 (mm-30) REVERT: h 13 LYS cc_start: 0.9774 (mttt) cc_final: 0.9447 (mtpp) REVERT: h 15 TYR cc_start: 0.9552 (t80) cc_final: 0.9330 (t80) REVERT: h 24 GLU cc_start: 0.9279 (tm-30) cc_final: 0.8508 (tm-30) REVERT: h 27 LYS cc_start: 0.9418 (tttt) cc_final: 0.9109 (ptmm) REVERT: YA 103 LYS cc_start: 0.9199 (mttm) cc_final: 0.8825 (mtpp) REVERT: YA 110 GLU cc_start: 0.9642 (tt0) cc_final: 0.9008 (tp30) REVERT: i 8 ASP cc_start: 0.9714 (m-30) cc_final: 0.9447 (m-30) REVERT: i 10 GLU cc_start: 0.9687 (mm-30) cc_final: 0.9356 (mm-30) REVERT: i 27 LYS cc_start: 0.9321 (tttt) cc_final: 0.9005 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9638 (mt-10) cc_final: 0.8990 (tp30) REVERT: ZA 124 GLU cc_start: 0.9525 (mm-30) cc_final: 0.8534 (mm-30) REVERT: j 6 GLU cc_start: 0.9156 (tp30) cc_final: 0.8538 (tp30) REVERT: j 8 ASP cc_start: 0.9708 (m-30) cc_final: 0.9439 (m-30) REVERT: j 10 GLU cc_start: 0.9598 (mm-30) cc_final: 0.9195 (mm-30) REVERT: j 20 GLU cc_start: 0.9280 (tm-30) cc_final: 0.9036 (tm-30) REVERT: j 24 GLU cc_start: 0.9222 (tm-30) cc_final: 0.8661 (tm-30) REVERT: j 25 ILE cc_start: 0.9008 (mt) cc_final: 0.8727 (mt) REVERT: j 27 LYS cc_start: 0.9355 (tttt) cc_final: 0.9122 (ptmm) REVERT: aA 117 LYS cc_start: 0.9767 (mmmm) cc_final: 0.9364 (mmmm) REVERT: aA 120 GLU cc_start: 0.9684 (mt-10) cc_final: 0.9189 (mt-10) REVERT: aA 124 GLU cc_start: 0.8649 (pp20) cc_final: 0.8057 (pp20) REVERT: aA 125 ILE cc_start: 0.9471 (mm) cc_final: 0.9236 (mm) REVERT: aA 127 LYS cc_start: 0.9395 (tppp) cc_final: 0.9188 (tppp) REVERT: k 6 GLU cc_start: 0.9342 (tp30) cc_final: 0.8766 (tp30) REVERT: k 10 GLU cc_start: 0.9613 (mm-30) cc_final: 0.9343 (mm-30) REVERT: k 24 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8857 (tm-30) REVERT: bA 106 GLU cc_start: 0.9539 (tp30) cc_final: 0.9216 (tp30) REVERT: bA 110 GLU cc_start: 0.9566 (tp30) cc_final: 0.9202 (tp30) REVERT: bA 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.8942 (mt-10) REVERT: bA 124 GLU cc_start: 0.8953 (pp20) cc_final: 0.8394 (pp20) REVERT: bA 125 ILE cc_start: 0.9638 (tp) cc_final: 0.9235 (pt) REVERT: bA 127 LYS cc_start: 0.9348 (tppp) cc_final: 0.8999 (tppt) REVERT: l 6 GLU cc_start: 0.9262 (tp30) cc_final: 0.8736 (tp30) REVERT: l 10 GLU cc_start: 0.9564 (mm-30) cc_final: 0.9275 (mm-30) REVERT: l 20 GLU cc_start: 0.9267 (tm-30) cc_final: 0.8904 (tm-30) REVERT: l 27 LYS cc_start: 0.9408 (tttt) cc_final: 0.9174 (ttpt) REVERT: cA 106 GLU cc_start: 0.9613 (tp30) cc_final: 0.9297 (tp30) REVERT: cA 117 LYS cc_start: 0.9788 (mttt) cc_final: 0.9338 (mmmm) REVERT: cA 119 LEU cc_start: 0.9435 (mt) cc_final: 0.9173 (mt) REVERT: cA 120 GLU cc_start: 0.9612 (mt-10) cc_final: 0.9197 (pt0) REVERT: cA 125 ILE cc_start: 0.9414 (mm) cc_final: 0.9209 (pt) REVERT: m 6 GLU cc_start: 0.9335 (tp30) cc_final: 0.8901 (tp30) REVERT: m 8 ASP cc_start: 0.9667 (m-30) cc_final: 0.9417 (m-30) REVERT: m 10 GLU cc_start: 0.9589 (mm-30) cc_final: 0.9318 (mm-30) REVERT: m 13 LYS cc_start: 0.9707 (mtpp) cc_final: 0.9479 (mtpp) REVERT: m 19 LEU cc_start: 0.9575 (mm) cc_final: 0.9180 (mm) REVERT: m 20 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8894 (tm-30) REVERT: m 24 GLU cc_start: 0.9183 (tm-30) cc_final: 0.8732 (tm-30) REVERT: m 27 LYS cc_start: 0.9354 (tttt) cc_final: 0.9088 (ptmm) REVERT: dA 106 GLU cc_start: 0.9437 (tp30) cc_final: 0.9145 (tp30) REVERT: dA 110 GLU cc_start: 0.9591 (tt0) cc_final: 0.8809 (tp30) REVERT: dA 117 LYS cc_start: 0.9761 (mttt) cc_final: 0.9462 (mmmm) REVERT: dA 120 GLU cc_start: 0.9388 (mt-10) cc_final: 0.9041 (mt-10) REVERT: n 6 GLU cc_start: 0.9234 (tp30) cc_final: 0.8662 (tp30) REVERT: n 8 ASP cc_start: 0.9689 (m-30) cc_final: 0.9483 (m-30) REVERT: n 10 GLU cc_start: 0.9618 (mm-30) cc_final: 0.9121 (mm-30) REVERT: n 20 GLU cc_start: 0.9374 (tm-30) cc_final: 0.9135 (tm-30) REVERT: eA 110 GLU cc_start: 0.9655 (tt0) cc_final: 0.8905 (tp30) REVERT: eA 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.8948 (mt-10) REVERT: eA 124 GLU cc_start: 0.9476 (mm-30) cc_final: 0.9193 (mm-30) REVERT: eA 125 ILE cc_start: 0.9482 (mm) cc_final: 0.9246 (mm) REVERT: o 6 GLU cc_start: 0.9336 (tp30) cc_final: 0.8710 (tp30) REVERT: o 8 ASP cc_start: 0.9748 (m-30) cc_final: 0.9465 (m-30) REVERT: o 10 GLU cc_start: 0.9606 (mm-30) cc_final: 0.9171 (mm-30) REVERT: o 13 LYS cc_start: 0.9752 (mttt) cc_final: 0.9524 (mtpp) REVERT: o 24 GLU cc_start: 0.9369 (tm-30) cc_final: 0.8829 (tm-30) REVERT: o 27 LYS cc_start: 0.9289 (tttt) cc_final: 0.9020 (ptmm) REVERT: fA 117 LYS cc_start: 0.9759 (mttt) cc_final: 0.9431 (ttmm) REVERT: fA 120 GLU cc_start: 0.9621 (mt-10) cc_final: 0.8989 (mt-10) REVERT: fA 124 GLU cc_start: 0.9513 (mm-30) cc_final: 0.9237 (mm-30) REVERT: p 6 GLU cc_start: 0.9315 (tp30) cc_final: 0.8940 (tp30) REVERT: p 24 GLU cc_start: 0.9332 (tm-30) cc_final: 0.8877 (tm-30) REVERT: p 27 LYS cc_start: 0.9458 (tttt) cc_final: 0.9175 (ptmm) REVERT: gA 106 GLU cc_start: 0.9484 (tp30) cc_final: 0.9279 (tp30) REVERT: gA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9117 (mt) REVERT: gA 120 GLU cc_start: 0.9701 (mt-10) cc_final: 0.9307 (mt-10) REVERT: gA 124 GLU cc_start: 0.8765 (pp20) cc_final: 0.8392 (pp20) REVERT: gA 125 ILE cc_start: 0.9529 (mm) cc_final: 0.9260 (mm) REVERT: gA 126 LEU cc_start: 0.9051 (mp) cc_final: 0.8792 (mp) REVERT: gA 127 LYS cc_start: 0.9347 (tppp) cc_final: 0.9135 (tppp) REVERT: q 6 GLU cc_start: 0.9223 (tp30) cc_final: 0.8912 (tp30) REVERT: q 8 ASP cc_start: 0.9708 (m-30) cc_final: 0.9447 (m-30) REVERT: q 15 TYR cc_start: 0.9557 (t80) cc_final: 0.9323 (t80) REVERT: q 24 GLU cc_start: 0.9130 (tm-30) cc_final: 0.8583 (tm-30) REVERT: q 27 LYS cc_start: 0.9321 (tttt) cc_final: 0.9014 (ptmm) REVERT: hA 106 GLU cc_start: 0.9480 (tp30) cc_final: 0.9137 (tp30) REVERT: hA 110 GLU cc_start: 0.9621 (tt0) cc_final: 0.8913 (tp30) REVERT: hA 117 LYS cc_start: 0.9773 (mttt) cc_final: 0.9379 (mmmm) REVERT: hA 120 GLU cc_start: 0.9565 (mt-10) cc_final: 0.9072 (pt0) REVERT: hA 124 GLU cc_start: 0.8833 (pp20) cc_final: 0.8108 (pp20) REVERT: hA 125 ILE cc_start: 0.9441 (mm) cc_final: 0.9145 (mm) REVERT: r 6 GLU cc_start: 0.9535 (mm-30) cc_final: 0.8877 (mm-30) REVERT: r 10 GLU cc_start: 0.9630 (mm-30) cc_final: 0.9275 (mm-30) REVERT: r 13 LYS cc_start: 0.9701 (mttt) cc_final: 0.9417 (mtpp) REVERT: iA 110 GLU cc_start: 0.9422 (tp30) cc_final: 0.9167 (tp30) REVERT: iA 117 LYS cc_start: 0.9730 (mttt) cc_final: 0.9515 (mmmm) REVERT: iA 120 GLU cc_start: 0.9542 (mt-10) cc_final: 0.9045 (pt0) REVERT: iA 124 GLU cc_start: 0.8780 (pp20) cc_final: 0.8369 (pp20) REVERT: iA 125 ILE cc_start: 0.9504 (mm) cc_final: 0.9285 (mm) REVERT: s 6 GLU cc_start: 0.9298 (tp30) cc_final: 0.8557 (tp30) REVERT: s 10 GLU cc_start: 0.9635 (mm-30) cc_final: 0.9244 (mm-30) REVERT: s 20 GLU cc_start: 0.9313 (tm-30) cc_final: 0.9104 (tm-30) REVERT: s 24 GLU cc_start: 0.9093 (tm-30) cc_final: 0.8484 (tm-30) REVERT: jA 106 GLU cc_start: 0.9469 (tp30) cc_final: 0.9221 (tp30) REVERT: jA 120 GLU cc_start: 0.9660 (mt-10) cc_final: 0.9248 (mt-10) REVERT: jA 124 GLU cc_start: 0.8800 (pp20) cc_final: 0.8544 (pp20) REVERT: jA 125 ILE cc_start: 0.9554 (mm) cc_final: 0.9168 (mm) REVERT: t 6 GLU cc_start: 0.9280 (tp30) cc_final: 0.8729 (tp30) REVERT: t 8 ASP cc_start: 0.9596 (m-30) cc_final: 0.9340 (m-30) REVERT: t 10 GLU cc_start: 0.9571 (mm-30) cc_final: 0.9195 (mm-30) REVERT: kA 106 GLU cc_start: 0.9510 (tp30) cc_final: 0.9244 (tp30) REVERT: kA 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.9017 (mt-10) REVERT: kA 124 GLU cc_start: 0.9517 (mm-30) cc_final: 0.9215 (mm-30) REVERT: u 6 GLU cc_start: 0.9241 (tp30) cc_final: 0.8894 (tp30) REVERT: u 8 ASP cc_start: 0.9745 (m-30) cc_final: 0.9454 (m-30) REVERT: u 13 LYS cc_start: 0.9726 (mtpt) cc_final: 0.9518 (mtpp) REVERT: u 20 GLU cc_start: 0.9239 (tm-30) cc_final: 0.8988 (tm-30) REVERT: lA 106 GLU cc_start: 0.9155 (pm20) cc_final: 0.8878 (pm20) REVERT: lA 110 GLU cc_start: 0.9603 (tt0) cc_final: 0.9110 (tp30) REVERT: lA 120 GLU cc_start: 0.9638 (mt-10) cc_final: 0.9052 (mt-10) REVERT: lA 124 GLU cc_start: 0.9229 (tm-30) cc_final: 0.8862 (pp20) REVERT: lA 127 LYS cc_start: 0.9486 (tppp) cc_final: 0.9224 (tppp) REVERT: v 6 GLU cc_start: 0.9372 (tp30) cc_final: 0.8692 (tp30) REVERT: v 10 GLU cc_start: 0.9682 (mm-30) cc_final: 0.9107 (mm-30) REVERT: v 13 LYS cc_start: 0.9801 (mttt) cc_final: 0.9525 (mtpp) REVERT: v 24 GLU cc_start: 0.9324 (tm-30) cc_final: 0.8878 (tm-30) REVERT: mA 106 GLU cc_start: 0.9635 (tp30) cc_final: 0.9391 (tp30) REVERT: mA 120 GLU cc_start: 0.9639 (mt-10) cc_final: 0.9395 (tp30) REVERT: w 24 GLU cc_start: 0.9599 (tp30) cc_final: 0.9287 (tp30) REVERT: nA 110 GLU cc_start: 0.9574 (mt-10) cc_final: 0.9329 (tp30) REVERT: nA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9578 (mmmm) REVERT: nA 120 GLU cc_start: 0.9580 (mt-10) cc_final: 0.9122 (mt-10) REVERT: nA 124 GLU cc_start: 0.9302 (tm-30) cc_final: 0.9088 (tm-30) REVERT: nA 127 LYS cc_start: 0.9298 (tppp) cc_final: 0.9082 (mptt) REVERT: x 10 GLU cc_start: 0.9710 (mm-30) cc_final: 0.9415 (mm-30) REVERT: x 20 GLU cc_start: 0.9295 (tm-30) cc_final: 0.9077 (tm-30) REVERT: x 24 GLU cc_start: 0.9561 (tp30) cc_final: 0.8815 (tm-30) REVERT: x 27 LYS cc_start: 0.9430 (tttt) cc_final: 0.9130 (ptmm) REVERT: oA 106 GLU cc_start: 0.9570 (tp30) cc_final: 0.9305 (tp30) REVERT: oA 110 GLU cc_start: 0.9453 (tt0) cc_final: 0.9045 (tp30) REVERT: y 8 ASP cc_start: 0.9745 (m-30) cc_final: 0.9508 (m-30) REVERT: y 10 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9411 (mm-30) REVERT: y 24 GLU cc_start: 0.9420 (tm-30) cc_final: 0.9051 (tm-30) REVERT: pA 110 GLU cc_start: 0.9548 (tp30) cc_final: 0.9245 (tp30) REVERT: pA 117 LYS cc_start: 0.9810 (mttt) cc_final: 0.9390 (mmmm) REVERT: pA 120 GLU cc_start: 0.9653 (mt-10) cc_final: 0.9175 (pt0) REVERT: pA 127 LYS cc_start: 0.9464 (tppp) cc_final: 0.9182 (mmtt) REVERT: z 10 GLU cc_start: 0.9650 (mm-30) cc_final: 0.9309 (mm-30) REVERT: z 24 GLU cc_start: 0.9407 (tm-30) cc_final: 0.8931 (tm-30) REVERT: z 27 LYS cc_start: 0.9330 (tttt) cc_final: 0.9059 (ptmm) REVERT: qA 110 GLU cc_start: 0.9449 (tt0) cc_final: 0.8975 (tp30) REVERT: qA 117 LYS cc_start: 0.9750 (mmmm) cc_final: 0.9338 (mmmm) REVERT: qA 120 GLU cc_start: 0.9440 (mt-10) cc_final: 0.9109 (pt0) REVERT: qA 125 ILE cc_start: 0.9645 (mm) cc_final: 0.9369 (mm) REVERT: 1 6 GLU cc_start: 0.9281 (tp30) cc_final: 0.9020 (tp30) REVERT: 1 8 ASP cc_start: 0.9785 (m-30) cc_final: 0.9533 (m-30) REVERT: 1 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.9299 (mm-30) REVERT: 1 24 GLU cc_start: 0.9634 (tp30) cc_final: 0.9152 (tm-30) REVERT: 1 27 LYS cc_start: 0.9459 (tttt) cc_final: 0.9090 (ptmm) REVERT: rA 110 GLU cc_start: 0.9611 (tp30) cc_final: 0.9223 (tp30) REVERT: rA 120 GLU cc_start: 0.9702 (mt-10) cc_final: 0.9330 (tp30) REVERT: rA 127 LYS cc_start: 0.9554 (tppp) cc_final: 0.9146 (mmtt) outliers start: 3 outliers final: 2 residues processed: 1324 average time/residue: 0.4380 time to fit residues: 884.0614 Evaluate side-chains 1093 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 2 poor density : 1091 time to evaluate : 5.353 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 206 optimal weight: 8.9990 chunk 173 optimal weight: 2.9990 chunk 35 optimal weight: 10.0000 chunk 192 optimal weight: 5.9990 chunk 138 optimal weight: 5.9990 chunk 22 optimal weight: 6.9990 chunk 202 optimal weight: 6.9990 chunk 93 optimal weight: 0.9990 chunk 84 optimal weight: 7.9990 chunk 19 optimal weight: 5.9990 chunk 69 optimal weight: 0.9990 overall best weight: 3.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: L 22 HIS hA 101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2996 r_free = 0.2996 target = 0.047747 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 46)----------------| | r_work = 0.2654 r_free = 0.2654 target = 0.033622 restraints weight = 99549.126| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2706 r_free = 0.2706 target = 0.035356 restraints weight = 53768.696| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 34)----------------| | r_work = 0.2739 r_free = 0.2739 target = 0.036547 restraints weight = 35713.597| |-----------------------------------------------------------------------------| r_work (final): 0.2740 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8748 moved from start: 0.4799 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.043 23956 Z= 0.160 Angle : 0.494 6.838 32118 Z= 0.286 Chirality : 0.035 0.143 3922 Planarity : 0.002 0.010 4028 Dihedral : 4.658 58.881 3180 Min Nonbonded Distance : 2.428 Molprobity Statistics. All-atom Clashscore : 9.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % Rotamer: Outliers : 0.00 % Allowed : 2.92 % Favored : 97.08 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.76 (0.13), residues: 2862 helix: 3.08 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.010 0.001 HISCA 122 TYR 0.021 0.001 TYR Q 15 Details of bonding type rmsd hydrogen bonds : bond 0.03369 ( 2540) hydrogen bonds : angle 3.86330 ( 7620) covalent geometry : bond 0.00360 (23956) covalent geometry : angle 0.49394 (32118) *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1331 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1331 time to evaluate : 3.599 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: A 6 GLU cc_start: 0.9395 (tp30) cc_final: 0.8428 (tp30) REVERT: A 8 ASP cc_start: 0.9629 (m-30) cc_final: 0.9411 (m-30) REVERT: A 10 GLU cc_start: 0.9587 (mm-30) cc_final: 0.8767 (mm-30) REVERT: A 24 GLU cc_start: 0.9313 (tm-30) cc_final: 0.9016 (tm-30) REVERT: A 25 ILE cc_start: 0.9114 (mt) cc_final: 0.8909 (mt) REVERT: A 27 LYS cc_start: 0.9056 (tttt) cc_final: 0.8783 (ptmm) REVERT: 0 103 LYS cc_start: 0.9144 (mttt) cc_final: 0.8908 (mtpp) REVERT: 0 117 LYS cc_start: 0.9776 (mttt) cc_final: 0.9555 (mmmm) REVERT: 0 120 GLU cc_start: 0.9555 (mt-10) cc_final: 0.8980 (mt-10) REVERT: 0 124 GLU cc_start: 0.8569 (pp20) cc_final: 0.8069 (pp20) REVERT: 0 127 LYS cc_start: 0.9494 (tppp) cc_final: 0.9210 (tppp) REVERT: B 6 GLU cc_start: 0.9294 (tp30) cc_final: 0.8557 (tp30) REVERT: B 8 ASP cc_start: 0.9700 (m-30) cc_final: 0.9446 (m-30) REVERT: B 10 GLU cc_start: 0.9587 (mm-30) cc_final: 0.9103 (mm-30) REVERT: B 13 LYS cc_start: 0.9737 (mtpt) cc_final: 0.9444 (mtpp) REVERT: B 20 GLU cc_start: 0.9320 (tm-30) cc_final: 0.8992 (tm-30) REVERT: B 24 GLU cc_start: 0.9139 (tm-30) cc_final: 0.8547 (tm-30) REVERT: B 27 LYS cc_start: 0.9238 (tttt) cc_final: 0.8930 (ptmm) REVERT: 2 110 GLU cc_start: 0.9600 (tt0) cc_final: 0.8892 (tp30) REVERT: 2 117 LYS cc_start: 0.9798 (mttt) cc_final: 0.9386 (mmmm) REVERT: 2 120 GLU cc_start: 0.9535 (mt-10) cc_final: 0.9139 (mt-10) REVERT: 2 125 ILE cc_start: 0.9463 (mm) cc_final: 0.9144 (pt) REVERT: C 6 GLU cc_start: 0.9248 (tp30) cc_final: 0.8511 (tp30) REVERT: C 10 GLU cc_start: 0.9631 (mm-30) cc_final: 0.9087 (mm-30) REVERT: C 24 GLU cc_start: 0.9233 (tm-30) cc_final: 0.8721 (tm-30) REVERT: 3 117 LYS cc_start: 0.9803 (mttm) cc_final: 0.9483 (mmmm) REVERT: 3 120 GLU cc_start: 0.9558 (mt-10) cc_final: 0.9135 (pt0) REVERT: 3 125 ILE cc_start: 0.9578 (tp) cc_final: 0.9289 (pt) REVERT: D 6 GLU cc_start: 0.9132 (tp30) cc_final: 0.8792 (tp30) REVERT: D 8 ASP cc_start: 0.9651 (m-30) cc_final: 0.9436 (m-30) REVERT: D 24 GLU cc_start: 0.9305 (tm-30) cc_final: 0.8936 (tm-30) REVERT: D 27 LYS cc_start: 0.9244 (tttt) cc_final: 0.8879 (ptmm) REVERT: 4 110 GLU cc_start: 0.9585 (tt0) cc_final: 0.9035 (tp30) REVERT: 4 119 LEU cc_start: 0.9497 (mt) cc_final: 0.9139 (mt) REVERT: 4 120 GLU cc_start: 0.9620 (mt-10) cc_final: 0.9166 (mt-10) REVERT: 4 124 GLU cc_start: 0.8683 (pp20) cc_final: 0.8222 (pp20) REVERT: 4 125 ILE cc_start: 0.9500 (mm) cc_final: 0.9167 (mm) REVERT: E 8 ASP cc_start: 0.9728 (m-30) cc_final: 0.9442 (m-30) REVERT: E 15 TYR cc_start: 0.9551 (t80) cc_final: 0.9292 (t80) REVERT: E 24 GLU cc_start: 0.9222 (tm-30) cc_final: 0.8904 (tm-30) REVERT: E 25 ILE cc_start: 0.8991 (mt) cc_final: 0.8757 (mt) REVERT: E 27 LYS cc_start: 0.9283 (tttt) cc_final: 0.8991 (ptmm) REVERT: 5 106 GLU cc_start: 0.9463 (tp30) cc_final: 0.9096 (tp30) REVERT: 5 117 LYS cc_start: 0.9816 (mttt) cc_final: 0.9430 (mmmm) REVERT: 5 120 GLU cc_start: 0.9578 (mt-10) cc_final: 0.9081 (pt0) REVERT: 5 127 LYS cc_start: 0.9330 (tppp) cc_final: 0.9070 (tppp) REVERT: F 6 GLU cc_start: 0.9235 (tp30) cc_final: 0.8593 (tp30) REVERT: F 10 GLU cc_start: 0.9604 (mm-30) cc_final: 0.9259 (mm-30) REVERT: F 24 GLU cc_start: 0.9210 (tm-30) cc_final: 0.8633 (tm-30) REVERT: 6 106 GLU cc_start: 0.9367 (tp30) cc_final: 0.9066 (tp30) REVERT: 6 110 GLU cc_start: 0.9688 (tt0) cc_final: 0.9022 (tp30) REVERT: 6 127 LYS cc_start: 0.9093 (tppt) cc_final: 0.8889 (tppt) REVERT: G 6 GLU cc_start: 0.9249 (tp30) cc_final: 0.8800 (tp30) REVERT: G 10 GLU cc_start: 0.9655 (mm-30) cc_final: 0.9294 (mm-30) REVERT: G 13 LYS cc_start: 0.9748 (mttt) cc_final: 0.9428 (mtpp) REVERT: G 24 GLU cc_start: 0.9166 (tm-30) cc_final: 0.8678 (tm-30) REVERT: G 27 LYS cc_start: 0.9391 (tttt) cc_final: 0.9105 (ptmm) REVERT: 7 110 GLU cc_start: 0.9391 (tp30) cc_final: 0.9181 (tp30) REVERT: H 8 ASP cc_start: 0.9714 (m-30) cc_final: 0.9437 (m-30) REVERT: H 10 GLU cc_start: 0.9590 (mm-30) cc_final: 0.8913 (mm-30) REVERT: H 13 LYS cc_start: 0.9754 (mttt) cc_final: 0.9322 (mtmm) REVERT: H 15 TYR cc_start: 0.9292 (t80) cc_final: 0.9068 (t80) REVERT: 8 117 LYS cc_start: 0.9814 (mmmm) cc_final: 0.9346 (mmmm) REVERT: 8 120 GLU cc_start: 0.9511 (mt-10) cc_final: 0.9061 (pt0) REVERT: I 6 GLU cc_start: 0.9336 (tp30) cc_final: 0.8718 (tp30) REVERT: I 8 ASP cc_start: 0.9720 (m-30) cc_final: 0.9463 (m-30) REVERT: I 10 GLU cc_start: 0.9611 (mm-30) cc_final: 0.9179 (mm-30) REVERT: I 13 LYS cc_start: 0.9782 (mttt) cc_final: 0.9557 (mtpp) REVERT: I 20 GLU cc_start: 0.9199 (tm-30) cc_final: 0.8927 (tm-30) REVERT: 9 106 GLU cc_start: 0.9431 (mm-30) cc_final: 0.9053 (tp30) REVERT: 9 110 GLU cc_start: 0.9602 (tt0) cc_final: 0.8946 (tp30) REVERT: 9 117 LYS cc_start: 0.9775 (mttt) cc_final: 0.9427 (mmmm) REVERT: 9 119 LEU cc_start: 0.9486 (mt) cc_final: 0.9207 (mt) REVERT: 9 120 GLU cc_start: 0.9383 (mt-10) cc_final: 0.8782 (mt-10) REVERT: 9 124 GLU cc_start: 0.9402 (mm-30) cc_final: 0.9106 (mm-30) REVERT: J 6 GLU cc_start: 0.9151 (tp30) cc_final: 0.8814 (tp30) REVERT: J 8 ASP cc_start: 0.9689 (m-30) cc_final: 0.9462 (m-30) REVERT: J 20 GLU cc_start: 0.9177 (tm-30) cc_final: 0.8834 (tm-30) REVERT: J 27 LYS cc_start: 0.9329 (tttt) cc_final: 0.9086 (ttpt) REVERT: AA 120 GLU cc_start: 0.9553 (mt-10) cc_final: 0.9222 (pt0) REVERT: AA 125 ILE cc_start: 0.9515 (mm) cc_final: 0.9271 (mm) REVERT: K 6 GLU cc_start: 0.9288 (tp30) cc_final: 0.8337 (tp30) REVERT: K 8 ASP cc_start: 0.9639 (m-30) cc_final: 0.9379 (m-30) REVERT: K 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9054 (mm-30) REVERT: K 19 LEU cc_start: 0.9434 (mm) cc_final: 0.9193 (mm) REVERT: K 20 GLU cc_start: 0.9216 (tm-30) cc_final: 0.8815 (tm-30) REVERT: K 27 LYS cc_start: 0.9266 (tttt) cc_final: 0.8993 (ptmm) REVERT: BA 106 GLU cc_start: 0.9433 (tp30) cc_final: 0.9197 (tp30) REVERT: BA 110 GLU cc_start: 0.9452 (tp30) cc_final: 0.9136 (tp30) REVERT: BA 117 LYS cc_start: 0.9791 (mmmm) cc_final: 0.9343 (mmmm) REVERT: BA 120 GLU cc_start: 0.9623 (mt-10) cc_final: 0.9146 (pt0) REVERT: BA 124 GLU cc_start: 0.8635 (pp20) cc_final: 0.8241 (pp20) REVERT: L 6 GLU cc_start: 0.9207 (tp30) cc_final: 0.8714 (tp30) REVERT: L 10 GLU cc_start: 0.9494 (mm-30) cc_final: 0.9266 (mm-30) REVERT: L 20 GLU cc_start: 0.9098 (tm-30) cc_final: 0.8888 (tm-30) REVERT: L 27 LYS cc_start: 0.9417 (tttt) cc_final: 0.9099 (ptmm) REVERT: CA 117 LYS cc_start: 0.9802 (mttt) cc_final: 0.9467 (mmmm) REVERT: CA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9098 (mp0) REVERT: CA 125 ILE cc_start: 0.9591 (tp) cc_final: 0.9335 (pt) REVERT: M 6 GLU cc_start: 0.9189 (tp30) cc_final: 0.8585 (tp30) REVERT: M 10 GLU cc_start: 0.9576 (mm-30) cc_final: 0.9093 (mm-30) REVERT: M 13 LYS cc_start: 0.9757 (mttt) cc_final: 0.9465 (mtpp) REVERT: M 15 TYR cc_start: 0.9519 (t80) cc_final: 0.9218 (t80) REVERT: M 20 GLU cc_start: 0.9324 (tm-30) cc_final: 0.9124 (tm-30) REVERT: M 24 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8965 (tm-30) REVERT: M 27 LYS cc_start: 0.9305 (tttt) cc_final: 0.9078 (ptmm) REVERT: DA 110 GLU cc_start: 0.9436 (tp30) cc_final: 0.9197 (tp30) REVERT: DA 117 LYS cc_start: 0.9707 (mmmm) cc_final: 0.9493 (mmmm) REVERT: DA 127 LYS cc_start: 0.9484 (tppp) cc_final: 0.9252 (tppp) REVERT: N 6 GLU cc_start: 0.9304 (tp30) cc_final: 0.8609 (tp30) REVERT: N 10 GLU cc_start: 0.9550 (mm-30) cc_final: 0.9031 (mm-30) REVERT: N 24 GLU cc_start: 0.9091 (tm-30) cc_final: 0.8879 (tm-30) REVERT: N 27 LYS cc_start: 0.9352 (tttt) cc_final: 0.9058 (ptmm) REVERT: EA 110 GLU cc_start: 0.9672 (tt0) cc_final: 0.8990 (tp30) REVERT: EA 113 LYS cc_start: 0.9621 (mttt) cc_final: 0.9274 (mtpp) REVERT: EA 117 LYS cc_start: 0.9765 (mttt) cc_final: 0.9344 (mmmm) REVERT: EA 120 GLU cc_start: 0.9589 (mt-10) cc_final: 0.9221 (pt0) REVERT: EA 124 GLU cc_start: 0.8619 (pp20) cc_final: 0.8414 (pp20) REVERT: EA 125 ILE cc_start: 0.9483 (mm) cc_final: 0.9232 (mm) REVERT: O 6 GLU cc_start: 0.9331 (tp30) cc_final: 0.8616 (tp30) REVERT: O 8 ASP cc_start: 0.9726 (m-30) cc_final: 0.9500 (m-30) REVERT: O 10 GLU cc_start: 0.9624 (mm-30) cc_final: 0.9159 (mm-30) REVERT: O 13 LYS cc_start: 0.9733 (mttt) cc_final: 0.9387 (mtpp) REVERT: O 20 GLU cc_start: 0.9294 (tm-30) cc_final: 0.9073 (tm-30) REVERT: O 24 GLU cc_start: 0.9183 (tm-30) cc_final: 0.8943 (tm-30) REVERT: O 27 LYS cc_start: 0.9192 (ptmm) cc_final: 0.8966 (ptmm) REVERT: FA 106 GLU cc_start: 0.9509 (mm-30) cc_final: 0.9242 (tp30) REVERT: FA 120 GLU cc_start: 0.9528 (mt-10) cc_final: 0.9158 (mt-10) REVERT: P 24 GLU cc_start: 0.9353 (tm-30) cc_final: 0.9005 (tm-30) REVERT: P 27 LYS cc_start: 0.9285 (tttt) cc_final: 0.9033 (ptmm) REVERT: GA 106 GLU cc_start: 0.9220 (tm-30) cc_final: 0.8804 (tm-30) REVERT: GA 110 GLU cc_start: 0.9611 (tt0) cc_final: 0.9088 (tp30) REVERT: Q 6 GLU cc_start: 0.9277 (tp30) cc_final: 0.8568 (tp30) REVERT: Q 8 ASP cc_start: 0.9652 (m-30) cc_final: 0.9408 (m-30) REVERT: Q 10 GLU cc_start: 0.9569 (mm-30) cc_final: 0.8832 (mm-30) REVERT: Q 13 LYS cc_start: 0.9769 (mttt) cc_final: 0.9412 (mtmm) REVERT: Q 20 GLU cc_start: 0.9277 (tm-30) cc_final: 0.8981 (tm-30) REVERT: Q 24 GLU cc_start: 0.9254 (tm-30) cc_final: 0.8897 (tm-30) REVERT: Q 25 ILE cc_start: 0.8971 (mt) cc_final: 0.8760 (mt) REVERT: Q 27 LYS cc_start: 0.9202 (tttt) cc_final: 0.8914 (ptmm) REVERT: HA 106 GLU cc_start: 0.9515 (tp30) cc_final: 0.9106 (tp30) REVERT: HA 110 GLU cc_start: 0.9627 (tt0) cc_final: 0.9127 (tp30) REVERT: HA 120 GLU cc_start: 0.9615 (mt-10) cc_final: 0.9169 (pt0) REVERT: HA 125 ILE cc_start: 0.9330 (mm) cc_final: 0.9111 (mm) REVERT: R 6 GLU cc_start: 0.9415 (tp30) cc_final: 0.8274 (tp30) REVERT: R 10 GLU cc_start: 0.9631 (mm-30) cc_final: 0.8841 (mm-30) REVERT: R 20 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8930 (tm-30) REVERT: R 24 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8740 (tm-30) REVERT: R 27 LYS cc_start: 0.9178 (tttt) cc_final: 0.8944 (ptmm) REVERT: IA 110 GLU cc_start: 0.9600 (tt0) cc_final: 0.8832 (tp30) REVERT: IA 117 LYS cc_start: 0.9817 (mttt) cc_final: 0.9464 (mmmm) REVERT: IA 120 GLU cc_start: 0.9653 (mt-10) cc_final: 0.9081 (pt0) REVERT: IA 124 GLU cc_start: 0.8973 (pp20) cc_final: 0.8522 (pp20) REVERT: IA 125 ILE cc_start: 0.9658 (tp) cc_final: 0.9343 (pt) REVERT: S 6 GLU cc_start: 0.9268 (tp30) cc_final: 0.8555 (tp30) REVERT: S 8 ASP cc_start: 0.9680 (m-30) cc_final: 0.9398 (m-30) REVERT: S 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.9013 (mm-30) REVERT: S 13 LYS cc_start: 0.9765 (mttt) cc_final: 0.9504 (mtpp) REVERT: S 20 GLU cc_start: 0.9117 (tm-30) cc_final: 0.8762 (tm-30) REVERT: JA 106 GLU cc_start: 0.9552 (tp30) cc_final: 0.9330 (tp30) REVERT: JA 110 GLU cc_start: 0.9516 (tt0) cc_final: 0.8968 (tp30) REVERT: JA 120 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9118 (tp30) REVERT: JA 124 GLU cc_start: 0.8891 (pp20) cc_final: 0.8301 (pp20) REVERT: JA 125 ILE cc_start: 0.9596 (mm) cc_final: 0.9344 (mm) REVERT: T 6 GLU cc_start: 0.9190 (tp30) cc_final: 0.8837 (tp30) REVERT: T 20 GLU cc_start: 0.9207 (tm-30) cc_final: 0.8864 (tm-30) REVERT: T 24 GLU cc_start: 0.9487 (tp30) cc_final: 0.8939 (tm-30) REVERT: T 25 ILE cc_start: 0.9126 (mt) cc_final: 0.8819 (mt) REVERT: KA 103 LYS cc_start: 0.9310 (mtpp) cc_final: 0.8932 (mtmm) REVERT: KA 106 GLU cc_start: 0.9488 (tp30) cc_final: 0.9169 (tp30) REVERT: KA 110 GLU cc_start: 0.9430 (tp30) cc_final: 0.9200 (tp30) REVERT: KA 117 LYS cc_start: 0.9800 (mttt) cc_final: 0.9383 (mmmm) REVERT: KA 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9025 (mt-10) REVERT: KA 125 ILE cc_start: 0.9644 (mm) cc_final: 0.9385 (pt) REVERT: U 6 GLU cc_start: 0.9410 (tp30) cc_final: 0.9104 (mm-30) REVERT: U 10 GLU cc_start: 0.9643 (mm-30) cc_final: 0.9327 (mm-30) REVERT: U 20 GLU cc_start: 0.9259 (tm-30) cc_final: 0.8857 (tm-30) REVERT: U 24 GLU cc_start: 0.9314 (tm-30) cc_final: 0.8887 (tm-30) REVERT: LA 106 GLU cc_start: 0.9571 (tp30) cc_final: 0.9363 (tp30) REVERT: LA 124 GLU cc_start: 0.9401 (mm-30) cc_final: 0.9107 (mm-30) REVERT: V 6 GLU cc_start: 0.9311 (tp30) cc_final: 0.8710 (tp30) REVERT: V 8 ASP cc_start: 0.9613 (m-30) cc_final: 0.9383 (m-30) REVERT: V 10 GLU cc_start: 0.9577 (mm-30) cc_final: 0.9239 (mm-30) REVERT: V 20 GLU cc_start: 0.9310 (tm-30) cc_final: 0.9081 (tm-30) REVERT: V 24 GLU cc_start: 0.9366 (tm-30) cc_final: 0.8737 (tm-30) REVERT: V 25 ILE cc_start: 0.9145 (mt) cc_final: 0.8917 (mt) REVERT: V 27 LYS cc_start: 0.9290 (tttt) cc_final: 0.8993 (ptmm) REVERT: MA 120 GLU cc_start: 0.9499 (mt-10) cc_final: 0.9004 (mt-10) REVERT: W 6 GLU cc_start: 0.9237 (tp30) cc_final: 0.8842 (tp30) REVERT: W 8 ASP cc_start: 0.9730 (m-30) cc_final: 0.9441 (m-30) REVERT: W 10 GLU cc_start: 0.9558 (mm-30) cc_final: 0.9353 (mm-30) REVERT: W 13 LYS cc_start: 0.9754 (mttt) cc_final: 0.9550 (mtpp) REVERT: W 24 GLU cc_start: 0.8989 (tm-30) cc_final: 0.8591 (tm-30) REVERT: NA 106 GLU cc_start: 0.9477 (tp30) cc_final: 0.9265 (tp30) REVERT: NA 117 LYS cc_start: 0.9807 (mttt) cc_final: 0.9334 (mmmm) REVERT: NA 120 GLU cc_start: 0.9652 (mt-10) cc_final: 0.9250 (pt0) REVERT: X 8 ASP cc_start: 0.9706 (m-30) cc_final: 0.9487 (m-30) REVERT: X 24 GLU cc_start: 0.9195 (tm-30) cc_final: 0.8876 (tm-30) REVERT: OA 106 GLU cc_start: 0.9210 (pm20) cc_final: 0.8944 (pm20) REVERT: OA 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9121 (tp30) REVERT: OA 117 LYS cc_start: 0.9705 (mmmm) cc_final: 0.9406 (mmmm) REVERT: OA 120 GLU cc_start: 0.9506 (mt-10) cc_final: 0.8841 (mt-10) REVERT: OA 124 GLU cc_start: 0.9112 (pp20) cc_final: 0.8882 (pp20) REVERT: OA 125 ILE cc_start: 0.9663 (tp) cc_final: 0.9338 (pt) REVERT: OA 127 LYS cc_start: 0.9236 (tppt) cc_final: 0.8944 (tppt) REVERT: Y 6 GLU cc_start: 0.9271 (tp30) cc_final: 0.8716 (tp30) REVERT: Y 8 ASP cc_start: 0.9592 (m-30) cc_final: 0.9376 (m-30) REVERT: Y 10 GLU cc_start: 0.9601 (mm-30) cc_final: 0.9234 (mm-30) REVERT: Y 13 LYS cc_start: 0.9729 (mttt) cc_final: 0.9512 (mtpp) REVERT: Y 20 GLU cc_start: 0.9349 (tm-30) cc_final: 0.9127 (tm-30) REVERT: Y 24 GLU cc_start: 0.9283 (tm-30) cc_final: 0.9029 (tm-30) REVERT: Y 27 LYS cc_start: 0.9270 (tttt) cc_final: 0.9040 (ptmm) REVERT: PA 120 GLU cc_start: 0.9739 (mt-10) cc_final: 0.9385 (mt-10) REVERT: PA 124 GLU cc_start: 0.9002 (pp20) cc_final: 0.8756 (pp20) REVERT: PA 125 ILE cc_start: 0.9567 (tp) cc_final: 0.9323 (pt) REVERT: Z 5 LEU cc_start: 0.9509 (mt) cc_final: 0.9305 (mp) REVERT: Z 6 GLU cc_start: 0.9208 (tp30) cc_final: 0.8830 (tp30) REVERT: Z 8 ASP cc_start: 0.9632 (m-30) cc_final: 0.9427 (m-30) REVERT: Z 10 GLU cc_start: 0.9602 (mm-30) cc_final: 0.9367 (mm-30) REVERT: Z 24 GLU cc_start: 0.9409 (tm-30) cc_final: 0.8790 (tm-30) REVERT: Z 27 LYS cc_start: 0.9311 (tttt) cc_final: 0.9085 (ptmm) REVERT: QA 106 GLU cc_start: 0.9370 (tp30) cc_final: 0.9075 (tp30) REVERT: QA 110 GLU cc_start: 0.9553 (tt0) cc_final: 0.8878 (tp30) REVERT: QA 117 LYS cc_start: 0.9784 (mmmm) cc_final: 0.9371 (mmmm) REVERT: QA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9196 (pt0) REVERT: a 6 GLU cc_start: 0.9337 (tp30) cc_final: 0.8517 (tp30) REVERT: a 8 ASP cc_start: 0.9596 (m-30) cc_final: 0.9370 (m-30) REVERT: a 10 GLU cc_start: 0.9574 (mm-30) cc_final: 0.9028 (mm-30) REVERT: a 20 GLU cc_start: 0.9248 (tm-30) cc_final: 0.8973 (tm-30) REVERT: a 24 GLU cc_start: 0.9119 (tm-30) cc_final: 0.8361 (tm-30) REVERT: RA 106 GLU cc_start: 0.9462 (tp30) cc_final: 0.9241 (tp30) REVERT: RA 110 GLU cc_start: 0.9294 (tp30) cc_final: 0.8998 (tp30) REVERT: RA 117 LYS cc_start: 0.9793 (mttt) cc_final: 0.9435 (mmmm) REVERT: RA 120 GLU cc_start: 0.9595 (mt-10) cc_final: 0.9124 (mt-10) REVERT: RA 125 ILE cc_start: 0.9661 (tp) cc_final: 0.9414 (tp) REVERT: RA 129 GLN cc_start: 0.8851 (mt0) cc_final: 0.8557 (mp10) REVERT: b 6 GLU cc_start: 0.9263 (tp30) cc_final: 0.8252 (tp30) REVERT: b 8 ASP cc_start: 0.9710 (m-30) cc_final: 0.9486 (m-30) REVERT: b 10 GLU cc_start: 0.9610 (mm-30) cc_final: 0.8958 (mm-30) REVERT: b 13 LYS cc_start: 0.9798 (mtpp) cc_final: 0.9394 (mtpp) REVERT: SA 125 ILE cc_start: 0.9608 (mm) cc_final: 0.9341 (pt) REVERT: c 6 GLU cc_start: 0.9208 (tp30) cc_final: 0.8628 (tp30) REVERT: c 8 ASP cc_start: 0.9649 (m-30) cc_final: 0.9410 (m-30) REVERT: c 10 GLU cc_start: 0.9574 (mm-30) cc_final: 0.9283 (mm-30) REVERT: c 24 GLU cc_start: 0.9264 (tm-30) cc_final: 0.8716 (tm-30) REVERT: c 27 LYS cc_start: 0.9152 (tttt) cc_final: 0.8894 (ptmm) REVERT: TA 106 GLU cc_start: 0.9534 (tp30) cc_final: 0.9274 (tp30) REVERT: TA 110 GLU cc_start: 0.9442 (tt0) cc_final: 0.8989 (tp30) REVERT: TA 125 ILE cc_start: 0.9664 (mm) cc_final: 0.9434 (mm) REVERT: d 6 GLU cc_start: 0.9197 (tp30) cc_final: 0.8362 (tp30) REVERT: d 10 GLU cc_start: 0.9599 (mm-30) cc_final: 0.9128 (mm-30) REVERT: d 13 LYS cc_start: 0.9781 (mttt) cc_final: 0.9543 (mtpp) REVERT: d 24 GLU cc_start: 0.9600 (tp30) cc_final: 0.8812 (tm-30) REVERT: UA 106 GLU cc_start: 0.9507 (tp30) cc_final: 0.9307 (tp30) REVERT: UA 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.8849 (tp30) REVERT: UA 120 GLU cc_start: 0.9589 (mt-10) cc_final: 0.9127 (pt0) REVERT: e 6 GLU cc_start: 0.9358 (tp30) cc_final: 0.8426 (tp30) REVERT: e 10 GLU cc_start: 0.9582 (mm-30) cc_final: 0.9060 (mm-30) REVERT: e 13 LYS cc_start: 0.9792 (mttt) cc_final: 0.9501 (mtpp) REVERT: VA 110 GLU cc_start: 0.9545 (tp30) cc_final: 0.9201 (tp30) REVERT: VA 117 LYS cc_start: 0.9776 (mmmm) cc_final: 0.9512 (mmmm) REVERT: VA 120 GLU cc_start: 0.9660 (mt-10) cc_final: 0.8938 (mt-10) REVERT: VA 125 ILE cc_start: 0.9676 (mm) cc_final: 0.9434 (mm) REVERT: VA 127 LYS cc_start: 0.9488 (tppp) cc_final: 0.9214 (tppp) REVERT: f 8 ASP cc_start: 0.9726 (m-30) cc_final: 0.9491 (m-30) REVERT: f 10 GLU cc_start: 0.9584 (mm-30) cc_final: 0.9348 (mm-30) REVERT: f 20 GLU cc_start: 0.9353 (tm-30) cc_final: 0.9070 (tm-30) REVERT: f 24 GLU cc_start: 0.9150 (tm-30) cc_final: 0.8308 (tm-30) REVERT: WA 120 GLU cc_start: 0.9611 (mt-10) cc_final: 0.8985 (mt-10) REVERT: g 8 ASP cc_start: 0.9680 (m-30) cc_final: 0.9455 (m-30) REVERT: g 29 GLN cc_start: 0.8970 (mt0) cc_final: 0.8587 (tp-100) REVERT: XA 106 GLU cc_start: 0.9407 (tp30) cc_final: 0.9124 (tp30) REVERT: XA 120 GLU cc_start: 0.9624 (mt-10) cc_final: 0.9150 (mt-10) REVERT: h 8 ASP cc_start: 0.9752 (m-30) cc_final: 0.9508 (m-30) REVERT: h 10 GLU cc_start: 0.9563 (mm-30) cc_final: 0.9335 (mm-30) REVERT: h 13 LYS cc_start: 0.9761 (mttt) cc_final: 0.9424 (mtpp) REVERT: h 24 GLU cc_start: 0.9230 (tm-30) cc_final: 0.8492 (tm-30) REVERT: h 27 LYS cc_start: 0.9398 (tttt) cc_final: 0.9090 (ptmm) REVERT: YA 103 LYS cc_start: 0.9188 (mttm) cc_final: 0.8841 (mtpp) REVERT: YA 110 GLU cc_start: 0.9599 (tt0) cc_final: 0.9034 (tp30) REVERT: i 8 ASP cc_start: 0.9670 (m-30) cc_final: 0.9422 (m-30) REVERT: i 10 GLU cc_start: 0.9655 (mm-30) cc_final: 0.9312 (mm-30) REVERT: i 27 LYS cc_start: 0.9316 (tttt) cc_final: 0.9009 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9640 (mt-10) cc_final: 0.8896 (tp30) REVERT: ZA 124 GLU cc_start: 0.9502 (mm-30) cc_final: 0.8442 (mm-30) REVERT: j 6 GLU cc_start: 0.9093 (tp30) cc_final: 0.8424 (tp30) REVERT: j 8 ASP cc_start: 0.9677 (m-30) cc_final: 0.9443 (m-30) REVERT: j 10 GLU cc_start: 0.9546 (mm-30) cc_final: 0.9164 (mm-30) REVERT: j 20 GLU cc_start: 0.9287 (tm-30) cc_final: 0.9052 (tm-30) REVERT: j 24 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8541 (tm-30) REVERT: j 27 LYS cc_start: 0.9376 (tttt) cc_final: 0.9133 (ptmm) REVERT: aA 117 LYS cc_start: 0.9766 (mmmm) cc_final: 0.9351 (mmmm) REVERT: aA 120 GLU cc_start: 0.9678 (mt-10) cc_final: 0.9158 (mt-10) REVERT: aA 124 GLU cc_start: 0.8652 (pp20) cc_final: 0.8403 (pp20) REVERT: aA 125 ILE cc_start: 0.9486 (mm) cc_final: 0.9176 (pt) REVERT: k 6 GLU cc_start: 0.9267 (tp30) cc_final: 0.8566 (tp30) REVERT: k 10 GLU cc_start: 0.9551 (mm-30) cc_final: 0.9160 (mm-30) REVERT: k 24 GLU cc_start: 0.9200 (tm-30) cc_final: 0.8735 (tm-30) REVERT: bA 106 GLU cc_start: 0.9558 (tp30) cc_final: 0.9270 (tp30) REVERT: bA 110 GLU cc_start: 0.9543 (tp30) cc_final: 0.9220 (tp30) REVERT: bA 120 GLU cc_start: 0.9565 (mt-10) cc_final: 0.8876 (mt-10) REVERT: bA 124 GLU cc_start: 0.8922 (pp20) cc_final: 0.8379 (pp20) REVERT: bA 125 ILE cc_start: 0.9604 (tp) cc_final: 0.9204 (pt) REVERT: bA 127 LYS cc_start: 0.9341 (tppp) cc_final: 0.8996 (tppt) REVERT: l 6 GLU cc_start: 0.9204 (tp30) cc_final: 0.8520 (tp30) REVERT: l 10 GLU cc_start: 0.9521 (mm-30) cc_final: 0.9114 (mm-30) REVERT: l 27 LYS cc_start: 0.9375 (tttt) cc_final: 0.9170 (ttpt) REVERT: cA 106 GLU cc_start: 0.9577 (tp30) cc_final: 0.9305 (tp30) REVERT: cA 117 LYS cc_start: 0.9791 (mttt) cc_final: 0.9492 (mmmm) REVERT: cA 119 LEU cc_start: 0.9442 (mt) cc_final: 0.9187 (mt) REVERT: cA 120 GLU cc_start: 0.9517 (mt-10) cc_final: 0.9190 (mt-10) REVERT: cA 125 ILE cc_start: 0.9423 (mm) cc_final: 0.9216 (pt) REVERT: m 6 GLU cc_start: 0.9323 (tp30) cc_final: 0.8887 (tp30) REVERT: m 8 ASP cc_start: 0.9640 (m-30) cc_final: 0.9402 (m-30) REVERT: m 10 GLU cc_start: 0.9539 (mm-30) cc_final: 0.9302 (mm-30) REVERT: m 19 LEU cc_start: 0.9589 (mm) cc_final: 0.9203 (mm) REVERT: m 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8898 (tm-30) REVERT: m 24 GLU cc_start: 0.9238 (tm-30) cc_final: 0.8719 (tm-30) REVERT: m 27 LYS cc_start: 0.9361 (tttt) cc_final: 0.9104 (ptmm) REVERT: dA 106 GLU cc_start: 0.9417 (tp30) cc_final: 0.9110 (tp30) REVERT: dA 110 GLU cc_start: 0.9566 (tt0) cc_final: 0.8832 (tp30) REVERT: dA 117 LYS cc_start: 0.9758 (mttt) cc_final: 0.9447 (mmmm) REVERT: dA 120 GLU cc_start: 0.9344 (mt-10) cc_final: 0.8879 (mt-10) REVERT: n 6 GLU cc_start: 0.9202 (tp30) cc_final: 0.8639 (tp30) REVERT: n 10 GLU cc_start: 0.9599 (mm-30) cc_final: 0.9085 (mm-30) REVERT: n 20 GLU cc_start: 0.9292 (tm-30) cc_final: 0.9017 (tm-30) REVERT: eA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.8920 (tp30) REVERT: eA 117 LYS cc_start: 0.9780 (mmmm) cc_final: 0.9469 (mmmm) REVERT: eA 120 GLU cc_start: 0.9602 (mt-10) cc_final: 0.9056 (mt-10) REVERT: eA 126 LEU cc_start: 0.8941 (mp) cc_final: 0.8552 (mp) REVERT: o 6 GLU cc_start: 0.9299 (tp30) cc_final: 0.8659 (tp30) REVERT: o 8 ASP cc_start: 0.9710 (m-30) cc_final: 0.9438 (m-30) REVERT: o 10 GLU cc_start: 0.9573 (mm-30) cc_final: 0.9145 (mm-30) REVERT: o 13 LYS cc_start: 0.9757 (mttt) cc_final: 0.9528 (mtpp) REVERT: o 27 LYS cc_start: 0.9284 (tttt) cc_final: 0.9039 (ptmm) REVERT: fA 117 LYS cc_start: 0.9759 (mttt) cc_final: 0.9441 (mmmm) REVERT: fA 120 GLU cc_start: 0.9609 (mt-10) cc_final: 0.8964 (mt-10) REVERT: fA 124 GLU cc_start: 0.9503 (mm-30) cc_final: 0.9236 (mm-30) REVERT: p 6 GLU cc_start: 0.9295 (tp30) cc_final: 0.8647 (tp30) REVERT: p 10 GLU cc_start: 0.9614 (mm-30) cc_final: 0.9217 (mm-30) REVERT: p 24 GLU cc_start: 0.9336 (tm-30) cc_final: 0.8793 (tm-30) REVERT: p 27 LYS cc_start: 0.9463 (tttt) cc_final: 0.9175 (ptmm) REVERT: gA 110 GLU cc_start: 0.9584 (tt0) cc_final: 0.8968 (tp30) REVERT: gA 111 ILE cc_start: 0.9583 (pt) cc_final: 0.9366 (pt) REVERT: gA 119 LEU cc_start: 0.9466 (mt) cc_final: 0.9124 (mt) REVERT: gA 120 GLU cc_start: 0.9681 (mt-10) cc_final: 0.9213 (mt-10) REVERT: gA 124 GLU cc_start: 0.8754 (pp20) cc_final: 0.8376 (pp20) REVERT: gA 125 ILE cc_start: 0.9529 (mm) cc_final: 0.9251 (mm) REVERT: gA 126 LEU cc_start: 0.9051 (mp) cc_final: 0.8814 (mp) REVERT: q 6 GLU cc_start: 0.9197 (tp30) cc_final: 0.8874 (tp30) REVERT: q 24 GLU cc_start: 0.9111 (tm-30) cc_final: 0.8492 (tm-30) REVERT: q 27 LYS cc_start: 0.9394 (tttt) cc_final: 0.9080 (ptmm) REVERT: hA 106 GLU cc_start: 0.9455 (tp30) cc_final: 0.9025 (tp30) REVERT: hA 110 GLU cc_start: 0.9605 (tt0) cc_final: 0.8937 (tp30) REVERT: hA 117 LYS cc_start: 0.9760 (mttt) cc_final: 0.9312 (mmmm) REVERT: hA 120 GLU cc_start: 0.9537 (mt-10) cc_final: 0.9035 (pt0) REVERT: hA 124 GLU cc_start: 0.8797 (pp20) cc_final: 0.8099 (pp20) REVERT: hA 125 ILE cc_start: 0.9496 (mm) cc_final: 0.9187 (mm) REVERT: r 13 LYS cc_start: 0.9713 (mttt) cc_final: 0.9423 (mtpp) REVERT: iA 106 GLU cc_start: 0.9365 (tp30) cc_final: 0.9145 (tp30) REVERT: iA 110 GLU cc_start: 0.9410 (tp30) cc_final: 0.9150 (tp30) REVERT: iA 124 GLU cc_start: 0.8771 (pp20) cc_final: 0.8164 (pp20) REVERT: iA 125 ILE cc_start: 0.9495 (mm) cc_final: 0.9229 (mm) REVERT: s 6 GLU cc_start: 0.9271 (tp30) cc_final: 0.8704 (tp30) REVERT: s 20 GLU cc_start: 0.9273 (tm-30) cc_final: 0.9063 (tm-30) REVERT: s 24 GLU cc_start: 0.9096 (tm-30) cc_final: 0.8431 (tm-30) REVERT: s 25 ILE cc_start: 0.9151 (mt) cc_final: 0.8932 (mt) REVERT: jA 106 GLU cc_start: 0.9426 (tp30) cc_final: 0.9152 (tp30) REVERT: jA 120 GLU cc_start: 0.9662 (mt-10) cc_final: 0.9195 (pt0) REVERT: jA 124 GLU cc_start: 0.8793 (pp20) cc_final: 0.8373 (pp20) REVERT: jA 125 ILE cc_start: 0.9551 (mm) cc_final: 0.9158 (mm) REVERT: t 6 GLU cc_start: 0.9263 (tp30) cc_final: 0.8702 (tp30) REVERT: t 8 ASP cc_start: 0.9573 (m-30) cc_final: 0.9337 (m-30) REVERT: t 10 GLU cc_start: 0.9548 (mm-30) cc_final: 0.9148 (mm-30) REVERT: t 13 LYS cc_start: 0.9668 (mtpp) cc_final: 0.9468 (mtpp) REVERT: kA 106 GLU cc_start: 0.9458 (tp30) cc_final: 0.9204 (tp30) REVERT: kA 117 LYS cc_start: 0.9814 (mmmm) cc_final: 0.9557 (mtpp) REVERT: kA 120 GLU cc_start: 0.9612 (mt-10) cc_final: 0.9048 (mt-10) REVERT: kA 124 GLU cc_start: 0.9513 (mm-30) cc_final: 0.9261 (mm-30) REVERT: u 6 GLU cc_start: 0.9124 (tp30) cc_final: 0.8398 (tp30) REVERT: u 8 ASP cc_start: 0.9708 (m-30) cc_final: 0.9425 (m-30) REVERT: u 10 GLU cc_start: 0.9454 (mm-30) cc_final: 0.9086 (mm-30) REVERT: u 15 TYR cc_start: 0.9539 (t80) cc_final: 0.9264 (t80) REVERT: u 19 LEU cc_start: 0.9412 (mm) cc_final: 0.9085 (mm) REVERT: u 20 GLU cc_start: 0.9122 (tm-30) cc_final: 0.8871 (tm-30) REVERT: lA 106 GLU cc_start: 0.9094 (pm20) cc_final: 0.8776 (pm20) REVERT: lA 110 GLU cc_start: 0.9590 (tt0) cc_final: 0.9067 (tp30) REVERT: lA 120 GLU cc_start: 0.9645 (mt-10) cc_final: 0.9016 (mt-10) REVERT: lA 127 LYS cc_start: 0.9490 (tppp) cc_final: 0.9208 (tppp) REVERT: v 5 LEU cc_start: 0.9645 (mp) cc_final: 0.9418 (mp) REVERT: v 6 GLU cc_start: 0.9343 (tp30) cc_final: 0.8627 (tp30) REVERT: v 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9065 (mm-30) REVERT: v 13 LYS cc_start: 0.9794 (mttt) cc_final: 0.9527 (mtpp) REVERT: v 24 GLU cc_start: 0.9133 (tm-30) cc_final: 0.8856 (tm-30) REVERT: mA 106 GLU cc_start: 0.9587 (tp30) cc_final: 0.9311 (tp30) REVERT: mA 120 GLU cc_start: 0.9629 (mt-10) cc_final: 0.9428 (tp30) REVERT: w 8 ASP cc_start: 0.9731 (m-30) cc_final: 0.9524 (m-30) REVERT: w 24 GLU cc_start: 0.9570 (tp30) cc_final: 0.9229 (tp30) REVERT: nA 110 GLU cc_start: 0.9550 (mt-10) cc_final: 0.9255 (tp30) REVERT: nA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9465 (mmmm) REVERT: nA 120 GLU cc_start: 0.9572 (mt-10) cc_final: 0.9146 (pt0) REVERT: nA 124 GLU cc_start: 0.9379 (tm-30) cc_final: 0.9168 (tm-30) REVERT: nA 127 LYS cc_start: 0.9406 (tppp) cc_final: 0.9106 (mptt) REVERT: x 10 GLU cc_start: 0.9687 (mm-30) cc_final: 0.9367 (mm-30) REVERT: x 20 GLU cc_start: 0.9241 (tm-30) cc_final: 0.9017 (tm-30) REVERT: x 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.8791 (tm-30) REVERT: x 27 LYS cc_start: 0.9405 (tttt) cc_final: 0.9107 (ptmm) REVERT: oA 106 GLU cc_start: 0.9534 (tp30) cc_final: 0.9286 (tp30) REVERT: oA 110 GLU cc_start: 0.9418 (tt0) cc_final: 0.9015 (tp30) REVERT: y 8 ASP cc_start: 0.9708 (m-30) cc_final: 0.9492 (m-30) REVERT: y 10 GLU cc_start: 0.9660 (mm-30) cc_final: 0.9426 (mm-30) REVERT: y 24 GLU cc_start: 0.9405 (tm-30) cc_final: 0.8993 (tm-30) REVERT: pA 110 GLU cc_start: 0.9529 (tp30) cc_final: 0.9184 (tp30) REVERT: pA 117 LYS cc_start: 0.9812 (mttt) cc_final: 0.9393 (mmmm) REVERT: pA 120 GLU cc_start: 0.9659 (mt-10) cc_final: 0.9203 (pt0) REVERT: pA 127 LYS cc_start: 0.9453 (tppp) cc_final: 0.9161 (mmtt) REVERT: z 10 GLU cc_start: 0.9635 (mm-30) cc_final: 0.9011 (mm-30) REVERT: z 24 GLU cc_start: 0.9359 (tm-30) cc_final: 0.8876 (tm-30) REVERT: z 27 LYS cc_start: 0.9308 (tttt) cc_final: 0.9071 (ptmm) REVERT: qA 110 GLU cc_start: 0.9422 (tt0) cc_final: 0.8910 (tp30) REVERT: qA 117 LYS cc_start: 0.9762 (mmmm) cc_final: 0.9331 (mmmm) REVERT: qA 120 GLU cc_start: 0.9405 (mt-10) cc_final: 0.9085 (pt0) REVERT: qA 125 ILE cc_start: 0.9651 (mm) cc_final: 0.9395 (mm) REVERT: 1 6 GLU cc_start: 0.9231 (tp30) cc_final: 0.8968 (tp30) REVERT: 1 8 ASP cc_start: 0.9753 (m-30) cc_final: 0.9510 (m-30) REVERT: 1 10 GLU cc_start: 0.9543 (mm-30) cc_final: 0.9284 (mm-30) REVERT: 1 24 GLU cc_start: 0.9610 (tp30) cc_final: 0.8973 (tm-30) REVERT: 1 27 LYS cc_start: 0.9479 (tttt) cc_final: 0.9116 (ptmm) REVERT: rA 110 GLU cc_start: 0.9604 (tp30) cc_final: 0.9210 (tp30) REVERT: rA 120 GLU cc_start: 0.9683 (mt-10) cc_final: 0.9323 (tp30) REVERT: rA 127 LYS cc_start: 0.9543 (tppp) cc_final: 0.9129 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1331 average time/residue: 0.4423 time to fit residues: 902.9324 Evaluate side-chains 1128 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1128 time to evaluate : 3.616 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 198 optimal weight: 5.9990 chunk 73 optimal weight: 1.9990 chunk 182 optimal weight: 7.9990 chunk 10 optimal weight: 10.0000 chunk 56 optimal weight: 7.9990 chunk 160 optimal weight: 6.9990 chunk 129 optimal weight: 3.9990 chunk 87 optimal weight: 3.9990 chunk 48 optimal weight: 8.9990 chunk 137 optimal weight: 6.9990 chunk 125 optimal weight: 8.9990 overall best weight: 4.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: DA 101 GLN f 22 HIS k 29 GLN eA 101 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2969 r_free = 0.2969 target = 0.046455 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 28)----------------| | r_work = 0.2611 r_free = 0.2611 target = 0.032321 restraints weight = 102746.215| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2664 r_free = 0.2664 target = 0.033996 restraints weight = 55947.586| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.2698 r_free = 0.2698 target = 0.035153 restraints weight = 37265.497| |-----------------------------------------------------------------------------| r_work (final): 0.2697 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8754 moved from start: 0.4921 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.044 23956 Z= 0.200 Angle : 0.539 5.215 32118 Z= 0.314 Chirality : 0.036 0.176 3922 Planarity : 0.002 0.013 4028 Dihedral : 5.144 56.282 3180 Min Nonbonded Distance : 2.410 Molprobity Statistics. All-atom Clashscore : 10.13 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.38 % Favored : 99.62 % Rotamer: Outliers : 0.00 % Allowed : 2.74 % Favored : 97.26 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.53 (0.13), residues: 2862 helix: 2.94 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.001 HISCA 122 TYR 0.028 0.002 TYR e 15 Details of bonding type rmsd hydrogen bonds : bond 0.03535 ( 2540) hydrogen bonds : angle 4.04643 ( 7620) covalent geometry : bond 0.00436 (23956) covalent geometry : angle 0.53927 (32118) *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1302 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1302 time to evaluate : 3.055 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: A 6 GLU cc_start: 0.9415 (tp30) cc_final: 0.8469 (tp30) REVERT: A 10 GLU cc_start: 0.9603 (mm-30) cc_final: 0.8764 (mm-30) REVERT: A 13 LYS cc_start: 0.9733 (mtpp) cc_final: 0.9472 (mtpp) REVERT: A 24 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8780 (tm-30) REVERT: A 27 LYS cc_start: 0.9025 (tttt) cc_final: 0.8749 (ptmm) REVERT: 0 103 LYS cc_start: 0.9147 (mttt) cc_final: 0.8915 (mtpp) REVERT: 0 117 LYS cc_start: 0.9765 (mttt) cc_final: 0.9536 (mmmm) REVERT: 0 120 GLU cc_start: 0.9571 (mt-10) cc_final: 0.8996 (mt-10) REVERT: 0 124 GLU cc_start: 0.8559 (pp20) cc_final: 0.8197 (pp20) REVERT: B 6 GLU cc_start: 0.9328 (tp30) cc_final: 0.8582 (tp30) REVERT: B 8 ASP cc_start: 0.9708 (m-30) cc_final: 0.9450 (m-30) REVERT: B 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.9144 (mm-30) REVERT: B 13 LYS cc_start: 0.9731 (mtpt) cc_final: 0.9420 (mtpp) REVERT: B 20 GLU cc_start: 0.9337 (tm-30) cc_final: 0.9013 (tm-30) REVERT: B 24 GLU cc_start: 0.9165 (tm-30) cc_final: 0.8588 (tm-30) REVERT: B 25 ILE cc_start: 0.8901 (mt) cc_final: 0.8684 (mt) REVERT: B 27 LYS cc_start: 0.9271 (tttt) cc_final: 0.8965 (ptmm) REVERT: 2 110 GLU cc_start: 0.9643 (tt0) cc_final: 0.8923 (tp30) REVERT: 2 117 LYS cc_start: 0.9793 (mttt) cc_final: 0.9378 (mmmm) REVERT: 2 120 GLU cc_start: 0.9556 (mt-10) cc_final: 0.9164 (mt-10) REVERT: 2 125 ILE cc_start: 0.9433 (mm) cc_final: 0.9140 (pt) REVERT: C 6 GLU cc_start: 0.9294 (tp30) cc_final: 0.8580 (tp30) REVERT: C 8 ASP cc_start: 0.9737 (m-30) cc_final: 0.9532 (m-30) REVERT: C 10 GLU cc_start: 0.9644 (mm-30) cc_final: 0.9113 (mm-30) REVERT: C 20 GLU cc_start: 0.9241 (tm-30) cc_final: 0.9033 (tm-30) REVERT: C 24 GLU cc_start: 0.9255 (tm-30) cc_final: 0.8680 (tm-30) REVERT: 3 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9382 (mmmm) REVERT: 3 120 GLU cc_start: 0.9520 (mt-10) cc_final: 0.9106 (pt0) REVERT: 3 125 ILE cc_start: 0.9591 (tp) cc_final: 0.9341 (pt) REVERT: D 6 GLU cc_start: 0.9168 (tp30) cc_final: 0.8833 (tp30) REVERT: D 8 ASP cc_start: 0.9662 (m-30) cc_final: 0.9436 (m-30) REVERT: D 20 GLU cc_start: 0.9396 (tm-30) cc_final: 0.9165 (tm-30) REVERT: D 24 GLU cc_start: 0.9405 (tm-30) cc_final: 0.8973 (tm-30) REVERT: D 27 LYS cc_start: 0.9274 (tttt) cc_final: 0.8901 (ptmm) REVERT: 4 110 GLU cc_start: 0.9606 (tt0) cc_final: 0.9060 (tp30) REVERT: 4 120 GLU cc_start: 0.9652 (mt-10) cc_final: 0.9182 (pt0) REVERT: 4 124 GLU cc_start: 0.8741 (pp20) cc_final: 0.8225 (pp20) REVERT: 4 125 ILE cc_start: 0.9470 (mm) cc_final: 0.9125 (mm) REVERT: E 8 ASP cc_start: 0.9741 (m-30) cc_final: 0.9419 (m-30) REVERT: E 15 TYR cc_start: 0.9573 (t80) cc_final: 0.9210 (t80) REVERT: E 24 GLU cc_start: 0.9229 (tm-30) cc_final: 0.8769 (tm-30) REVERT: E 27 LYS cc_start: 0.9296 (tttt) cc_final: 0.8990 (ptmm) REVERT: 5 106 GLU cc_start: 0.9468 (tp30) cc_final: 0.9087 (tp30) REVERT: 5 117 LYS cc_start: 0.9822 (mttt) cc_final: 0.9307 (mmmm) REVERT: 5 120 GLU cc_start: 0.9571 (mt-10) cc_final: 0.9088 (pt0) REVERT: 5 127 LYS cc_start: 0.9361 (tppp) cc_final: 0.9088 (tppp) REVERT: F 6 GLU cc_start: 0.9271 (tp30) cc_final: 0.8647 (tp30) REVERT: F 10 GLU cc_start: 0.9614 (mm-30) cc_final: 0.9279 (mm-30) REVERT: F 24 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8779 (tm-30) REVERT: 6 106 GLU cc_start: 0.9388 (tp30) cc_final: 0.9093 (tp30) REVERT: 6 110 GLU cc_start: 0.9694 (tt0) cc_final: 0.9055 (tp30) REVERT: 6 120 GLU cc_start: 0.9604 (mt-10) cc_final: 0.9225 (mt-10) REVERT: G 6 GLU cc_start: 0.9231 (tp30) cc_final: 0.8599 (tp30) REVERT: G 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9135 (mm-30) REVERT: G 13 LYS cc_start: 0.9756 (mttt) cc_final: 0.9445 (mtpp) REVERT: G 24 GLU cc_start: 0.9044 (tm-30) cc_final: 0.8754 (tm-30) REVERT: G 27 LYS cc_start: 0.9383 (tttt) cc_final: 0.9062 (ptmm) REVERT: 7 110 GLU cc_start: 0.9407 (tp30) cc_final: 0.9166 (tp30) REVERT: 7 120 GLU cc_start: 0.9214 (tp30) cc_final: 0.8856 (tp30) REVERT: 7 124 GLU cc_start: 0.8759 (pm20) cc_final: 0.8482 (pm20) REVERT: H 6 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9318 (mm-30) REVERT: H 8 ASP cc_start: 0.9728 (m-30) cc_final: 0.9447 (m-30) REVERT: H 10 GLU cc_start: 0.9597 (mm-30) cc_final: 0.8917 (mm-30) REVERT: H 13 LYS cc_start: 0.9775 (mttt) cc_final: 0.9381 (mtmm) REVERT: 8 117 LYS cc_start: 0.9806 (mmmm) cc_final: 0.9346 (mmmm) REVERT: 8 120 GLU cc_start: 0.9443 (mt-10) cc_final: 0.9103 (pt0) REVERT: I 6 GLU cc_start: 0.9392 (tp30) cc_final: 0.8795 (tp30) REVERT: I 8 ASP cc_start: 0.9723 (m-30) cc_final: 0.9458 (m-30) REVERT: I 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9269 (mm-30) REVERT: I 13 LYS cc_start: 0.9782 (mttt) cc_final: 0.9562 (mtpp) REVERT: I 20 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8980 (tm-30) REVERT: 9 106 GLU cc_start: 0.9461 (mm-30) cc_final: 0.9183 (tp30) REVERT: 9 110 GLU cc_start: 0.9625 (tt0) cc_final: 0.8988 (tp30) REVERT: 9 117 LYS cc_start: 0.9781 (mttt) cc_final: 0.9434 (mmmm) REVERT: 9 120 GLU cc_start: 0.9407 (mt-10) cc_final: 0.8797 (mt-10) REVERT: 9 124 GLU cc_start: 0.9404 (mm-30) cc_final: 0.9113 (mm-30) REVERT: J 6 GLU cc_start: 0.9144 (tp30) cc_final: 0.8723 (tp30) REVERT: J 20 GLU cc_start: 0.9251 (tm-30) cc_final: 0.8895 (tm-30) REVERT: J 27 LYS cc_start: 0.9313 (tttt) cc_final: 0.9080 (ttpt) REVERT: AA 120 GLU cc_start: 0.9563 (mt-10) cc_final: 0.9159 (pt0) REVERT: AA 125 ILE cc_start: 0.9536 (mm) cc_final: 0.9331 (mm) REVERT: AA 127 LYS cc_start: 0.9407 (tppp) cc_final: 0.9182 (tppp) REVERT: K 6 GLU cc_start: 0.9306 (tp30) cc_final: 0.8381 (tp30) REVERT: K 8 ASP cc_start: 0.9655 (m-30) cc_final: 0.9419 (m-30) REVERT: K 10 GLU cc_start: 0.9606 (mm-30) cc_final: 0.9081 (mm-30) REVERT: K 19 LEU cc_start: 0.9426 (mm) cc_final: 0.9166 (mm) REVERT: K 20 GLU cc_start: 0.9275 (tm-30) cc_final: 0.9040 (tm-30) REVERT: K 27 LYS cc_start: 0.9247 (tttt) cc_final: 0.8992 (ptmm) REVERT: BA 106 GLU cc_start: 0.9458 (tp30) cc_final: 0.9231 (tp30) REVERT: BA 110 GLU cc_start: 0.9489 (tp30) cc_final: 0.9172 (tp30) REVERT: BA 117 LYS cc_start: 0.9786 (mmmm) cc_final: 0.9346 (mmmm) REVERT: BA 120 GLU cc_start: 0.9635 (mt-10) cc_final: 0.9150 (pt0) REVERT: BA 124 GLU cc_start: 0.8641 (pp20) cc_final: 0.8002 (pp20) REVERT: BA 125 ILE cc_start: 0.9446 (mm) cc_final: 0.9201 (mm) REVERT: L 6 GLU cc_start: 0.9218 (tp30) cc_final: 0.8722 (tp30) REVERT: L 8 ASP cc_start: 0.9667 (m-30) cc_final: 0.9460 (m-30) REVERT: L 10 GLU cc_start: 0.9513 (mm-30) cc_final: 0.9291 (mm-30) REVERT: L 20 GLU cc_start: 0.9127 (tm-30) cc_final: 0.8880 (tm-30) REVERT: L 27 LYS cc_start: 0.9418 (tttt) cc_final: 0.9112 (ptmm) REVERT: CA 117 LYS cc_start: 0.9814 (mttt) cc_final: 0.9465 (mmmm) REVERT: CA 120 GLU cc_start: 0.9624 (mt-10) cc_final: 0.9107 (mp0) REVERT: CA 125 ILE cc_start: 0.9606 (tp) cc_final: 0.9337 (pt) REVERT: M 6 GLU cc_start: 0.9219 (tp30) cc_final: 0.8613 (tp30) REVERT: M 10 GLU cc_start: 0.9595 (mm-30) cc_final: 0.9099 (mm-30) REVERT: M 13 LYS cc_start: 0.9749 (mttt) cc_final: 0.9456 (mtpp) REVERT: M 15 TYR cc_start: 0.9552 (t80) cc_final: 0.9207 (t80) REVERT: M 24 GLU cc_start: 0.9295 (tm-30) cc_final: 0.8735 (tm-30) REVERT: M 27 LYS cc_start: 0.9281 (tttt) cc_final: 0.9067 (ptmm) REVERT: DA 110 GLU cc_start: 0.9466 (tp30) cc_final: 0.9218 (tp30) REVERT: DA 127 LYS cc_start: 0.9471 (tppp) cc_final: 0.9224 (tppp) REVERT: N 6 GLU cc_start: 0.9333 (tp30) cc_final: 0.8687 (tp30) REVERT: N 10 GLU cc_start: 0.9556 (mm-30) cc_final: 0.9013 (mm-30) REVERT: N 24 GLU cc_start: 0.9115 (tm-30) cc_final: 0.8843 (tm-30) REVERT: N 27 LYS cc_start: 0.9365 (tttt) cc_final: 0.9079 (ptmm) REVERT: EA 110 GLU cc_start: 0.9665 (tt0) cc_final: 0.9016 (tp30) REVERT: EA 117 LYS cc_start: 0.9759 (mttt) cc_final: 0.9466 (mmmm) REVERT: EA 120 GLU cc_start: 0.9581 (mt-10) cc_final: 0.9257 (mt-10) REVERT: EA 125 ILE cc_start: 0.9488 (mm) cc_final: 0.9218 (pt) REVERT: O 6 GLU cc_start: 0.9335 (tp30) cc_final: 0.8626 (tp30) REVERT: O 8 ASP cc_start: 0.9731 (m-30) cc_final: 0.9504 (m-30) REVERT: O 10 GLU cc_start: 0.9630 (mm-30) cc_final: 0.9183 (mm-30) REVERT: O 13 LYS cc_start: 0.9727 (mttt) cc_final: 0.9388 (mtpp) REVERT: O 20 GLU cc_start: 0.9315 (tm-30) cc_final: 0.9098 (tm-30) REVERT: O 24 GLU cc_start: 0.9224 (tm-30) cc_final: 0.8937 (tm-30) REVERT: FA 106 GLU cc_start: 0.9530 (mm-30) cc_final: 0.9299 (tp30) REVERT: FA 120 GLU cc_start: 0.9531 (mt-10) cc_final: 0.9249 (tp30) REVERT: P 18 ILE cc_start: 0.9645 (tt) cc_final: 0.9436 (tp) REVERT: P 24 GLU cc_start: 0.9375 (tm-30) cc_final: 0.8795 (tm-30) REVERT: P 27 LYS cc_start: 0.9285 (tttt) cc_final: 0.9044 (ptmm) REVERT: GA 106 GLU cc_start: 0.9246 (tm-30) cc_final: 0.8859 (tm-30) REVERT: GA 110 GLU cc_start: 0.9655 (tt0) cc_final: 0.9088 (tp30) REVERT: GA 125 ILE cc_start: 0.9573 (mm) cc_final: 0.9323 (pt) REVERT: Q 6 GLU cc_start: 0.9297 (tp30) cc_final: 0.8607 (tp30) REVERT: Q 8 ASP cc_start: 0.9654 (m-30) cc_final: 0.9413 (m-30) REVERT: Q 10 GLU cc_start: 0.9598 (mm-30) cc_final: 0.8935 (mm-30) REVERT: Q 13 LYS cc_start: 0.9770 (mttt) cc_final: 0.9424 (mtmm) REVERT: Q 20 GLU cc_start: 0.9321 (tm-30) cc_final: 0.9028 (tm-30) REVERT: Q 24 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8804 (tm-30) REVERT: Q 27 LYS cc_start: 0.9230 (tttt) cc_final: 0.8919 (ptmm) REVERT: HA 106 GLU cc_start: 0.9493 (tp30) cc_final: 0.9055 (tp30) REVERT: HA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9188 (tp30) REVERT: HA 120 GLU cc_start: 0.9636 (mt-10) cc_final: 0.9177 (pt0) REVERT: R 6 GLU cc_start: 0.9423 (tp30) cc_final: 0.9065 (mm-30) REVERT: R 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9227 (mm-30) REVERT: R 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.8999 (tm-30) REVERT: R 24 GLU cc_start: 0.9300 (tm-30) cc_final: 0.8869 (tm-30) REVERT: R 27 LYS cc_start: 0.9184 (tttt) cc_final: 0.8954 (ptmm) REVERT: IA 110 GLU cc_start: 0.9652 (tt0) cc_final: 0.8881 (tp30) REVERT: IA 117 LYS cc_start: 0.9817 (mttt) cc_final: 0.9454 (mmmm) REVERT: IA 120 GLU cc_start: 0.9658 (mt-10) cc_final: 0.9088 (pt0) REVERT: IA 124 GLU cc_start: 0.8967 (pp20) cc_final: 0.8566 (pp20) REVERT: IA 125 ILE cc_start: 0.9690 (tp) cc_final: 0.9366 (pt) REVERT: S 6 GLU cc_start: 0.9294 (tp30) cc_final: 0.8750 (tp30) REVERT: S 8 ASP cc_start: 0.9698 (m-30) cc_final: 0.9424 (m-30) REVERT: S 10 GLU cc_start: 0.9628 (mm-30) cc_final: 0.9122 (mm-30) REVERT: S 13 LYS cc_start: 0.9756 (mttt) cc_final: 0.9515 (mtpp) REVERT: S 20 GLU cc_start: 0.9199 (tm-30) cc_final: 0.8815 (tm-30) REVERT: JA 106 GLU cc_start: 0.9434 (tp30) cc_final: 0.9180 (tp30) REVERT: JA 110 GLU cc_start: 0.9574 (tt0) cc_final: 0.8999 (tp30) REVERT: JA 120 GLU cc_start: 0.9582 (mt-10) cc_final: 0.9128 (tp30) REVERT: JA 124 GLU cc_start: 0.8916 (pp20) cc_final: 0.8327 (pp20) REVERT: JA 125 ILE cc_start: 0.9585 (mm) cc_final: 0.9335 (mm) REVERT: T 6 GLU cc_start: 0.9235 (tp30) cc_final: 0.8890 (tp30) REVERT: T 20 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8964 (tm-30) REVERT: KA 103 LYS cc_start: 0.9286 (mtpp) cc_final: 0.8988 (mtpp) REVERT: KA 106 GLU cc_start: 0.9512 (tp30) cc_final: 0.9221 (tp30) REVERT: KA 110 GLU cc_start: 0.9470 (tp30) cc_final: 0.9213 (tp30) REVERT: KA 117 LYS cc_start: 0.9798 (mttt) cc_final: 0.9384 (mmmm) REVERT: KA 120 GLU cc_start: 0.9564 (mt-10) cc_final: 0.9053 (mt-10) REVERT: KA 124 GLU cc_start: 0.9327 (tm-30) cc_final: 0.9126 (tm-30) REVERT: KA 125 ILE cc_start: 0.9642 (mm) cc_final: 0.9427 (pt) REVERT: U 20 GLU cc_start: 0.9325 (tm-30) cc_final: 0.8987 (tm-30) REVERT: LA 106 GLU cc_start: 0.9588 (tp30) cc_final: 0.9349 (tp30) REVERT: LA 124 GLU cc_start: 0.9401 (mm-30) cc_final: 0.9060 (mm-30) REVERT: V 6 GLU cc_start: 0.9311 (tp30) cc_final: 0.8879 (tp30) REVERT: V 8 ASP cc_start: 0.9643 (m-30) cc_final: 0.9408 (m-30) REVERT: V 20 GLU cc_start: 0.9369 (tm-30) cc_final: 0.9121 (tm-30) REVERT: V 24 GLU cc_start: 0.9402 (tm-30) cc_final: 0.8779 (tm-30) REVERT: V 27 LYS cc_start: 0.9375 (tttt) cc_final: 0.9077 (ptmm) REVERT: MA 120 GLU cc_start: 0.9538 (mt-10) cc_final: 0.9152 (mt-10) REVERT: W 6 GLU cc_start: 0.9263 (tp30) cc_final: 0.8870 (tp30) REVERT: W 8 ASP cc_start: 0.9753 (m-30) cc_final: 0.9451 (m-30) REVERT: W 24 GLU cc_start: 0.9096 (tm-30) cc_final: 0.8603 (tm-30) REVERT: NA 106 GLU cc_start: 0.9476 (tp30) cc_final: 0.9252 (tp30) REVERT: NA 117 LYS cc_start: 0.9790 (mttt) cc_final: 0.9357 (mmmm) REVERT: NA 120 GLU cc_start: 0.9687 (mt-10) cc_final: 0.9295 (pt0) REVERT: X 24 GLU cc_start: 0.9197 (tm-30) cc_final: 0.8783 (tm-30) REVERT: OA 106 GLU cc_start: 0.9204 (pm20) cc_final: 0.8940 (pm20) REVERT: OA 110 GLU cc_start: 0.9660 (tt0) cc_final: 0.9138 (tp30) REVERT: OA 117 LYS cc_start: 0.9704 (mmmm) cc_final: 0.9399 (mmmm) REVERT: OA 120 GLU cc_start: 0.9516 (mt-10) cc_final: 0.8854 (mt-10) REVERT: OA 124 GLU cc_start: 0.9124 (pp20) cc_final: 0.8869 (pp20) REVERT: OA 125 ILE cc_start: 0.9665 (tp) cc_final: 0.9366 (pt) REVERT: OA 127 LYS cc_start: 0.9191 (tppt) cc_final: 0.8932 (tppt) REVERT: OA 129 GLN cc_start: 0.8428 (pp30) cc_final: 0.8164 (pp30) REVERT: Y 6 GLU cc_start: 0.9300 (tp30) cc_final: 0.8766 (tp30) REVERT: Y 8 ASP cc_start: 0.9602 (m-30) cc_final: 0.9397 (m-30) REVERT: Y 10 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9242 (mm-30) REVERT: Y 13 LYS cc_start: 0.9731 (mttt) cc_final: 0.9523 (mtpp) REVERT: Y 20 GLU cc_start: 0.9401 (tm-30) cc_final: 0.9170 (tm-30) REVERT: Y 24 GLU cc_start: 0.9310 (tm-30) cc_final: 0.8955 (tm-30) REVERT: Y 27 LYS cc_start: 0.9226 (tttt) cc_final: 0.8987 (ptmm) REVERT: PA 120 GLU cc_start: 0.9753 (mt-10) cc_final: 0.9430 (mt-10) REVERT: PA 125 ILE cc_start: 0.9626 (tp) cc_final: 0.9381 (pt) REVERT: Z 6 GLU cc_start: 0.9241 (tp30) cc_final: 0.8898 (tp30) REVERT: Z 8 ASP cc_start: 0.9682 (m-30) cc_final: 0.9444 (m-30) REVERT: Z 10 GLU cc_start: 0.9612 (mm-30) cc_final: 0.9368 (mm-30) REVERT: Z 13 LYS cc_start: 0.9722 (mtpp) cc_final: 0.9518 (mtpp) REVERT: Z 20 GLU cc_start: 0.9271 (tm-30) cc_final: 0.8985 (tm-30) REVERT: QA 106 GLU cc_start: 0.9379 (tp30) cc_final: 0.9078 (tp30) REVERT: QA 110 GLU cc_start: 0.9566 (tt0) cc_final: 0.8890 (tp30) REVERT: QA 117 LYS cc_start: 0.9785 (mmmm) cc_final: 0.9373 (mmmm) REVERT: QA 120 GLU cc_start: 0.9614 (mt-10) cc_final: 0.9195 (pt0) REVERT: QA 127 LYS cc_start: 0.9142 (tppt) cc_final: 0.8863 (tppt) REVERT: a 6 GLU cc_start: 0.9352 (tp30) cc_final: 0.8577 (tp30) REVERT: a 8 ASP cc_start: 0.9595 (m-30) cc_final: 0.9379 (m-30) REVERT: a 10 GLU cc_start: 0.9594 (mm-30) cc_final: 0.9067 (mm-30) REVERT: a 20 GLU cc_start: 0.9263 (tm-30) cc_final: 0.8976 (tm-30) REVERT: a 24 GLU cc_start: 0.9126 (tm-30) cc_final: 0.8311 (tm-30) REVERT: a 27 LYS cc_start: 0.9296 (tttt) cc_final: 0.8895 (ptmm) REVERT: RA 106 GLU cc_start: 0.9479 (tp30) cc_final: 0.9234 (tp30) REVERT: RA 110 GLU cc_start: 0.9352 (tp30) cc_final: 0.9029 (tp30) REVERT: RA 117 LYS cc_start: 0.9786 (mttt) cc_final: 0.9426 (mmmm) REVERT: RA 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.9126 (mt-10) REVERT: RA 125 ILE cc_start: 0.9657 (tp) cc_final: 0.9438 (tp) REVERT: RA 129 GLN cc_start: 0.8766 (mt0) cc_final: 0.8458 (mp10) REVERT: b 6 GLU cc_start: 0.9260 (tp30) cc_final: 0.8716 (tp30) REVERT: b 8 ASP cc_start: 0.9679 (m-30) cc_final: 0.9470 (m-30) REVERT: b 10 GLU cc_start: 0.9624 (mm-30) cc_final: 0.9249 (mm-30) REVERT: b 13 LYS cc_start: 0.9779 (mtpp) cc_final: 0.9390 (mtpp) REVERT: b 20 GLU cc_start: 0.9304 (tm-30) cc_final: 0.8952 (tm-30) REVERT: c 1 GLN cc_start: 0.8743 (pm20) cc_final: 0.7897 (pm20) REVERT: c 6 GLU cc_start: 0.9253 (tp30) cc_final: 0.8696 (tp30) REVERT: c 8 ASP cc_start: 0.9658 (m-30) cc_final: 0.9412 (m-30) REVERT: c 10 GLU cc_start: 0.9589 (mm-30) cc_final: 0.9283 (mm-30) REVERT: c 24 GLU cc_start: 0.9241 (tm-30) cc_final: 0.8673 (tm-30) REVERT: c 27 LYS cc_start: 0.9191 (tttt) cc_final: 0.8877 (ptmm) REVERT: TA 106 GLU cc_start: 0.9560 (tp30) cc_final: 0.9303 (tp30) REVERT: TA 110 GLU cc_start: 0.9489 (tt0) cc_final: 0.9041 (tp30) REVERT: TA 125 ILE cc_start: 0.9659 (mm) cc_final: 0.9455 (mm) REVERT: d 6 GLU cc_start: 0.9227 (tp30) cc_final: 0.8577 (tp30) REVERT: d 8 ASP cc_start: 0.9683 (m-30) cc_final: 0.9454 (m-30) REVERT: d 13 LYS cc_start: 0.9784 (mttt) cc_final: 0.9498 (mtmm) REVERT: d 20 GLU cc_start: 0.9168 (tm-30) cc_final: 0.8967 (tm-30) REVERT: d 24 GLU cc_start: 0.9605 (tp30) cc_final: 0.8788 (tm-30) REVERT: UA 110 GLU cc_start: 0.9636 (tt0) cc_final: 0.8895 (tp30) REVERT: UA 120 GLU cc_start: 0.9596 (mt-10) cc_final: 0.9142 (pt0) REVERT: e 6 GLU cc_start: 0.9406 (tp30) cc_final: 0.8459 (tp30) REVERT: e 10 GLU cc_start: 0.9604 (mm-30) cc_final: 0.9075 (mm-30) REVERT: e 13 LYS cc_start: 0.9787 (mttt) cc_final: 0.9495 (mtpp) REVERT: VA 110 GLU cc_start: 0.9588 (tp30) cc_final: 0.9237 (tp30) REVERT: VA 117 LYS cc_start: 0.9785 (mmmm) cc_final: 0.9521 (mmmm) REVERT: VA 120 GLU cc_start: 0.9642 (mt-10) cc_final: 0.8923 (mt-10) REVERT: VA 124 GLU cc_start: 0.9608 (mm-30) cc_final: 0.9374 (mm-30) REVERT: VA 127 LYS cc_start: 0.9483 (tppp) cc_final: 0.9195 (tppp) REVERT: f 8 ASP cc_start: 0.9731 (m-30) cc_final: 0.9472 (m-30) REVERT: f 10 GLU cc_start: 0.9599 (mm-30) cc_final: 0.9396 (mm-30) REVERT: f 20 GLU cc_start: 0.9362 (tm-30) cc_final: 0.9090 (tm-30) REVERT: WA 120 GLU cc_start: 0.9609 (mt-10) cc_final: 0.8903 (mt-10) REVERT: g 6 GLU cc_start: 0.9536 (mm-30) cc_final: 0.8918 (mm-30) REVERT: XA 106 GLU cc_start: 0.9443 (tp30) cc_final: 0.9153 (tp30) REVERT: XA 120 GLU cc_start: 0.9629 (mt-10) cc_final: 0.9179 (mt-10) REVERT: h 10 GLU cc_start: 0.9584 (mm-30) cc_final: 0.9316 (mm-30) REVERT: h 13 LYS cc_start: 0.9760 (mttt) cc_final: 0.9437 (mtpp) REVERT: h 24 GLU cc_start: 0.9208 (tm-30) cc_final: 0.8698 (tm-30) REVERT: h 27 LYS cc_start: 0.9420 (tttt) cc_final: 0.9161 (ptmm) REVERT: YA 103 LYS cc_start: 0.9195 (mttm) cc_final: 0.8868 (mtpp) REVERT: YA 110 GLU cc_start: 0.9625 (tt0) cc_final: 0.8977 (tp30) REVERT: i 6 GLU cc_start: 0.9506 (tp30) cc_final: 0.8961 (tp30) REVERT: i 8 ASP cc_start: 0.9692 (m-30) cc_final: 0.9447 (m-30) REVERT: i 10 GLU cc_start: 0.9658 (mm-30) cc_final: 0.9127 (mm-30) REVERT: i 27 LYS cc_start: 0.9345 (tttt) cc_final: 0.9035 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9642 (mt-10) cc_final: 0.8897 (tp30) REVERT: ZA 124 GLU cc_start: 0.9516 (mm-30) cc_final: 0.8539 (mm-30) REVERT: j 6 GLU cc_start: 0.9127 (tp30) cc_final: 0.8476 (tp30) REVERT: j 8 ASP cc_start: 0.9689 (m-30) cc_final: 0.9443 (m-30) REVERT: j 10 GLU cc_start: 0.9573 (mm-30) cc_final: 0.9184 (mm-30) REVERT: j 20 GLU cc_start: 0.9325 (tm-30) cc_final: 0.9075 (tm-30) REVERT: j 24 GLU cc_start: 0.9219 (tm-30) cc_final: 0.8586 (tm-30) REVERT: j 27 LYS cc_start: 0.9380 (tttt) cc_final: 0.9128 (ptmm) REVERT: aA 117 LYS cc_start: 0.9759 (mmmm) cc_final: 0.9366 (mmmm) REVERT: aA 120 GLU cc_start: 0.9695 (mt-10) cc_final: 0.9181 (mt-10) REVERT: aA 124 GLU cc_start: 0.8616 (pp20) cc_final: 0.8109 (pp20) REVERT: aA 125 ILE cc_start: 0.9474 (mm) cc_final: 0.9244 (mm) REVERT: k 6 GLU cc_start: 0.9299 (tp30) cc_final: 0.8690 (tp30) REVERT: k 10 GLU cc_start: 0.9571 (mm-30) cc_final: 0.9267 (mm-30) REVERT: k 24 GLU cc_start: 0.9216 (tm-30) cc_final: 0.8844 (tm-30) REVERT: bA 106 GLU cc_start: 0.9552 (tp30) cc_final: 0.9189 (tp30) REVERT: bA 110 GLU cc_start: 0.9578 (tp30) cc_final: 0.9190 (tp30) REVERT: bA 120 GLU cc_start: 0.9596 (mt-10) cc_final: 0.8940 (mt-10) REVERT: bA 124 GLU cc_start: 0.8957 (pp20) cc_final: 0.8384 (pp20) REVERT: bA 125 ILE cc_start: 0.9603 (tp) cc_final: 0.9212 (pt) REVERT: bA 127 LYS cc_start: 0.9351 (tppp) cc_final: 0.9015 (tppt) REVERT: l 6 GLU cc_start: 0.9259 (tp30) cc_final: 0.8685 (tp30) REVERT: l 10 GLU cc_start: 0.9551 (mm-30) cc_final: 0.9224 (mm-30) REVERT: l 27 LYS cc_start: 0.9393 (tttt) cc_final: 0.9002 (ptmm) REVERT: cA 106 GLU cc_start: 0.9597 (tp30) cc_final: 0.9348 (tp30) REVERT: cA 117 LYS cc_start: 0.9790 (mttt) cc_final: 0.9400 (mmmm) REVERT: cA 119 LEU cc_start: 0.9447 (mt) cc_final: 0.9193 (mt) REVERT: cA 120 GLU cc_start: 0.9527 (mt-10) cc_final: 0.9198 (pt0) REVERT: cA 125 ILE cc_start: 0.9431 (mm) cc_final: 0.9221 (pt) REVERT: m 6 GLU cc_start: 0.9336 (tp30) cc_final: 0.8920 (tp30) REVERT: m 8 ASP cc_start: 0.9633 (m-30) cc_final: 0.9403 (m-30) REVERT: m 10 GLU cc_start: 0.9576 (mm-30) cc_final: 0.9329 (mm-30) REVERT: m 15 TYR cc_start: 0.9472 (t80) cc_final: 0.8903 (t80) REVERT: m 19 LEU cc_start: 0.9506 (mm) cc_final: 0.9001 (mm) REVERT: m 20 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8883 (tm-30) REVERT: m 24 GLU cc_start: 0.9250 (tm-30) cc_final: 0.8642 (tm-30) REVERT: m 27 LYS cc_start: 0.9384 (tttt) cc_final: 0.9126 (ptmm) REVERT: dA 106 GLU cc_start: 0.9440 (tp30) cc_final: 0.9141 (tp30) REVERT: dA 110 GLU cc_start: 0.9565 (tt0) cc_final: 0.8859 (tp30) REVERT: dA 117 LYS cc_start: 0.9758 (mttt) cc_final: 0.9459 (mmmm) REVERT: dA 120 GLU cc_start: 0.9363 (mt-10) cc_final: 0.8919 (mt-10) REVERT: dA 127 LYS cc_start: 0.9150 (tppt) cc_final: 0.8918 (tppt) REVERT: n 6 GLU cc_start: 0.9238 (tp30) cc_final: 0.8508 (tp30) REVERT: n 8 ASP cc_start: 0.9656 (m-30) cc_final: 0.9445 (m-30) REVERT: n 10 GLU cc_start: 0.9611 (mm-30) cc_final: 0.9045 (mm-30) REVERT: n 20 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9110 (tm-30) REVERT: eA 110 GLU cc_start: 0.9651 (tt0) cc_final: 0.8934 (tp30) REVERT: eA 120 GLU cc_start: 0.9639 (mt-10) cc_final: 0.9045 (mt-10) REVERT: o 6 GLU cc_start: 0.9338 (tp30) cc_final: 0.8696 (tp30) REVERT: o 8 ASP cc_start: 0.9743 (m-30) cc_final: 0.9490 (m-30) REVERT: o 10 GLU cc_start: 0.9584 (mm-30) cc_final: 0.9198 (mm-30) REVERT: o 13 LYS cc_start: 0.9752 (mttt) cc_final: 0.9524 (mtpp) REVERT: o 24 GLU cc_start: 0.9192 (tm-30) cc_final: 0.8605 (tm-30) REVERT: o 25 ILE cc_start: 0.9047 (mt) cc_final: 0.8820 (mt) REVERT: o 27 LYS cc_start: 0.9230 (tttt) cc_final: 0.9002 (ptmm) REVERT: fA 117 LYS cc_start: 0.9762 (mttt) cc_final: 0.9420 (ttmm) REVERT: fA 120 GLU cc_start: 0.9629 (mt-10) cc_final: 0.8951 (mt-10) REVERT: fA 124 GLU cc_start: 0.9520 (mm-30) cc_final: 0.9218 (mm-30) REVERT: p 6 GLU cc_start: 0.9329 (tp30) cc_final: 0.8882 (tp30) REVERT: p 24 GLU cc_start: 0.9323 (tm-30) cc_final: 0.8731 (tm-30) REVERT: p 27 LYS cc_start: 0.9456 (tttt) cc_final: 0.9178 (ptmm) REVERT: gA 106 GLU cc_start: 0.9489 (tp30) cc_final: 0.9276 (tp30) REVERT: gA 110 GLU cc_start: 0.9614 (tt0) cc_final: 0.8999 (tp30) REVERT: gA 111 ILE cc_start: 0.9563 (pt) cc_final: 0.9359 (pt) REVERT: gA 119 LEU cc_start: 0.9466 (mt) cc_final: 0.9115 (mt) REVERT: gA 120 GLU cc_start: 0.9682 (mt-10) cc_final: 0.9204 (mt-10) REVERT: gA 124 GLU cc_start: 0.8728 (pp20) cc_final: 0.8406 (pp20) REVERT: gA 125 ILE cc_start: 0.9519 (mm) cc_final: 0.9202 (mm) REVERT: q 6 GLU cc_start: 0.9214 (tp30) cc_final: 0.8912 (tp30) REVERT: q 8 ASP cc_start: 0.9689 (m-30) cc_final: 0.9428 (m-30) REVERT: q 24 GLU cc_start: 0.9176 (tm-30) cc_final: 0.8830 (tm-30) REVERT: q 27 LYS cc_start: 0.9309 (tttt) cc_final: 0.8985 (ptmm) REVERT: hA 106 GLU cc_start: 0.9481 (tp30) cc_final: 0.9134 (tp30) REVERT: hA 110 GLU cc_start: 0.9626 (tt0) cc_final: 0.8977 (tp30) REVERT: hA 117 LYS cc_start: 0.9762 (mttt) cc_final: 0.9319 (mmmm) REVERT: hA 120 GLU cc_start: 0.9546 (mt-10) cc_final: 0.9034 (pt0) REVERT: hA 124 GLU cc_start: 0.8813 (pp20) cc_final: 0.8092 (pp20) REVERT: hA 125 ILE cc_start: 0.9488 (mm) cc_final: 0.9176 (mm) REVERT: r 6 GLU cc_start: 0.9508 (mm-30) cc_final: 0.9068 (mm-30) REVERT: r 10 GLU cc_start: 0.9547 (mm-30) cc_final: 0.8955 (mm-30) REVERT: r 13 LYS cc_start: 0.9731 (mttt) cc_final: 0.9229 (mtmm) REVERT: r 15 TYR cc_start: 0.9574 (t80) cc_final: 0.9367 (t80) REVERT: iA 110 GLU cc_start: 0.9440 (tp30) cc_final: 0.9178 (tp30) REVERT: iA 124 GLU cc_start: 0.8645 (pp20) cc_final: 0.8225 (pp20) REVERT: iA 125 ILE cc_start: 0.9513 (mm) cc_final: 0.9298 (mm) REVERT: s 6 GLU cc_start: 0.9315 (tp30) cc_final: 0.8694 (tp30) REVERT: s 10 GLU cc_start: 0.9534 (mm-30) cc_final: 0.9222 (mm-30) REVERT: s 20 GLU cc_start: 0.9322 (tm-30) cc_final: 0.9106 (tm-30) REVERT: s 24 GLU cc_start: 0.9175 (tm-30) cc_final: 0.8776 (tm-30) REVERT: jA 106 GLU cc_start: 0.9449 (tp30) cc_final: 0.9197 (tp30) REVERT: jA 120 GLU cc_start: 0.9680 (mt-10) cc_final: 0.9206 (pt0) REVERT: jA 124 GLU cc_start: 0.8691 (pp20) cc_final: 0.8177 (pp20) REVERT: jA 125 ILE cc_start: 0.9523 (mm) cc_final: 0.9127 (mm) REVERT: t 6 GLU cc_start: 0.9243 (tp30) cc_final: 0.8696 (tp30) REVERT: t 8 ASP cc_start: 0.9609 (m-30) cc_final: 0.9366 (m-30) REVERT: t 10 GLU cc_start: 0.9557 (mm-30) cc_final: 0.9157 (mm-30) REVERT: t 13 LYS cc_start: 0.9676 (mtpp) cc_final: 0.9468 (mtpp) REVERT: kA 106 GLU cc_start: 0.9475 (tp30) cc_final: 0.9215 (tp30) REVERT: kA 117 LYS cc_start: 0.9813 (mmmm) cc_final: 0.9517 (mtpp) REVERT: kA 120 GLU cc_start: 0.9612 (mt-10) cc_final: 0.8979 (mt-10) REVERT: kA 124 GLU cc_start: 0.9516 (mm-30) cc_final: 0.9276 (mm-30) REVERT: u 6 GLU cc_start: 0.9156 (tp30) cc_final: 0.8428 (tp30) REVERT: u 8 ASP cc_start: 0.9723 (m-30) cc_final: 0.9429 (m-30) REVERT: u 10 GLU cc_start: 0.9495 (mm-30) cc_final: 0.9051 (mm-30) REVERT: u 13 LYS cc_start: 0.9765 (mtpp) cc_final: 0.9397 (mtpp) REVERT: u 15 TYR cc_start: 0.9595 (t80) cc_final: 0.9277 (t80) REVERT: u 19 LEU cc_start: 0.9410 (mm) cc_final: 0.9080 (mm) REVERT: u 20 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8959 (tm-30) REVERT: u 24 GLU cc_start: 0.9567 (mm-30) cc_final: 0.9184 (mm-30) REVERT: lA 110 GLU cc_start: 0.9605 (tt0) cc_final: 0.9078 (tp30) REVERT: lA 120 GLU cc_start: 0.9651 (mt-10) cc_final: 0.9005 (mt-10) REVERT: lA 127 LYS cc_start: 0.9499 (tppp) cc_final: 0.9245 (tppp) REVERT: v 6 GLU cc_start: 0.9354 (tp30) cc_final: 0.8684 (tp30) REVERT: v 10 GLU cc_start: 0.9672 (mm-30) cc_final: 0.9115 (mm-30) REVERT: v 13 LYS cc_start: 0.9801 (mttt) cc_final: 0.9539 (mtpp) REVERT: v 24 GLU cc_start: 0.9200 (tm-30) cc_final: 0.8911 (tm-30) REVERT: mA 106 GLU cc_start: 0.9605 (tp30) cc_final: 0.9368 (tp30) REVERT: mA 120 GLU cc_start: 0.9646 (mt-10) cc_final: 0.9436 (tp30) REVERT: w 8 ASP cc_start: 0.9759 (m-30) cc_final: 0.9521 (m-30) REVERT: w 24 GLU cc_start: 0.9577 (tp30) cc_final: 0.9173 (tp30) REVERT: nA 110 GLU cc_start: 0.9557 (mt-10) cc_final: 0.9312 (tp30) REVERT: nA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9561 (mmmm) REVERT: nA 120 GLU cc_start: 0.9559 (mt-10) cc_final: 0.9070 (mt-10) REVERT: nA 124 GLU cc_start: 0.9352 (tm-30) cc_final: 0.9145 (tm-30) REVERT: nA 127 LYS cc_start: 0.9413 (tppp) cc_final: 0.9126 (mptt) REVERT: x 10 GLU cc_start: 0.9699 (mm-30) cc_final: 0.9433 (mm-30) REVERT: x 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.9061 (tm-30) REVERT: x 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.8826 (tm-30) REVERT: x 27 LYS cc_start: 0.9388 (tttt) cc_final: 0.9126 (ptmm) REVERT: oA 106 GLU cc_start: 0.9563 (tp30) cc_final: 0.9309 (tp30) REVERT: oA 110 GLU cc_start: 0.9443 (tt0) cc_final: 0.9025 (tp30) REVERT: oA 127 LYS cc_start: 0.9257 (tppt) cc_final: 0.8971 (tppt) REVERT: y 8 ASP cc_start: 0.9719 (m-30) cc_final: 0.9491 (m-30) REVERT: y 10 GLU cc_start: 0.9679 (mm-30) cc_final: 0.9447 (mm-30) REVERT: y 24 GLU cc_start: 0.9456 (tm-30) cc_final: 0.9067 (tm-30) REVERT: y 29 GLN cc_start: 0.8957 (mt0) cc_final: 0.8544 (tp-100) REVERT: pA 110 GLU cc_start: 0.9587 (tp30) cc_final: 0.9236 (tp30) REVERT: pA 117 LYS cc_start: 0.9809 (mttt) cc_final: 0.9406 (mmmm) REVERT: pA 120 GLU cc_start: 0.9679 (mt-10) cc_final: 0.9229 (pt0) REVERT: pA 127 LYS cc_start: 0.9441 (tppp) cc_final: 0.9157 (mmtt) REVERT: z 6 GLU cc_start: 0.9554 (mm-30) cc_final: 0.8495 (mm-30) REVERT: z 10 GLU cc_start: 0.9666 (mm-30) cc_final: 0.9053 (mm-30) REVERT: z 24 GLU cc_start: 0.9307 (tm-30) cc_final: 0.9103 (tm-30) REVERT: qA 110 GLU cc_start: 0.9511 (tt0) cc_final: 0.8961 (tp30) REVERT: qA 120 GLU cc_start: 0.9445 (mt-10) cc_final: 0.9022 (tp30) REVERT: qA 124 GLU cc_start: 0.8959 (pm20) cc_final: 0.8743 (pm20) REVERT: 1 6 GLU cc_start: 0.9295 (tp30) cc_final: 0.9051 (tp30) REVERT: 1 8 ASP cc_start: 0.9766 (m-30) cc_final: 0.9521 (m-30) REVERT: 1 10 GLU cc_start: 0.9578 (mm-30) cc_final: 0.9319 (mm-30) REVERT: 1 24 GLU cc_start: 0.9616 (tp30) cc_final: 0.8981 (tm-30) REVERT: 1 27 LYS cc_start: 0.9447 (tttt) cc_final: 0.9154 (ptmm) REVERT: rA 110 GLU cc_start: 0.9639 (tp30) cc_final: 0.9241 (tp30) REVERT: rA 120 GLU cc_start: 0.9690 (mt-10) cc_final: 0.9310 (tp30) REVERT: rA 127 LYS cc_start: 0.9551 (tppp) cc_final: 0.9144 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1302 average time/residue: 0.4462 time to fit residues: 897.3237 Evaluate side-chains 1092 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1092 time to evaluate : 2.952 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 95 optimal weight: 7.9990 chunk 180 optimal weight: 8.9990 chunk 110 optimal weight: 6.9990 chunk 57 optimal weight: 0.9980 chunk 68 optimal weight: 0.9980 chunk 198 optimal weight: 6.9990 chunk 114 optimal weight: 10.0000 chunk 189 optimal weight: 1.9990 chunk 203 optimal weight: 6.9990 chunk 113 optimal weight: 4.9990 chunk 103 optimal weight: 0.8980 overall best weight: 1.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 122 HIS ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 101 GLN XA 101 GLN cA 101 GLN kA 122 HIS Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3069 r_free = 0.3069 target = 0.048930 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 35)----------------| | r_work = 0.2715 r_free = 0.2715 target = 0.034748 restraints weight = 102549.194| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2767 r_free = 0.2767 target = 0.036406 restraints weight = 58339.983| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2801 r_free = 0.2801 target = 0.037522 restraints weight = 39939.052| |-----------------------------------------------------------------------------| r_work (final): 0.2827 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.5015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.038 23956 Z= 0.126 Angle : 0.503 7.161 32118 Z= 0.284 Chirality : 0.034 0.141 3922 Planarity : 0.002 0.013 4028 Dihedral : 5.193 52.079 3180 Min Nonbonded Distance : 2.393 Molprobity Statistics. All-atom Clashscore : 9.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.35 % Favored : 99.65 % Rotamer: Outliers : 0.00 % Allowed : 1.39 % Favored : 98.61 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.82 (0.13), residues: 2862 helix: 3.12 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.013 0.001 HISjA 122 TYR 0.033 0.001 TYR B 15 Details of bonding type rmsd hydrogen bonds : bond 0.03250 ( 2540) hydrogen bonds : angle 3.74002 ( 7620) covalent geometry : bond 0.00285 (23956) covalent geometry : angle 0.50335 (32118) *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1325 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1325 time to evaluate : 2.677 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: A 6 GLU cc_start: 0.9387 (tp30) cc_final: 0.8398 (tp30) REVERT: A 8 ASP cc_start: 0.9595 (m-30) cc_final: 0.9377 (m-30) REVERT: A 10 GLU cc_start: 0.9584 (mm-30) cc_final: 0.8712 (mm-30) REVERT: A 13 LYS cc_start: 0.9714 (mtpp) cc_final: 0.9501 (mtpp) REVERT: A 24 GLU cc_start: 0.9206 (tm-30) cc_final: 0.8710 (tm-30) REVERT: A 27 LYS cc_start: 0.9075 (tttt) cc_final: 0.8734 (ptmm) REVERT: 0 103 LYS cc_start: 0.9127 (mttt) cc_final: 0.8811 (mtpp) REVERT: 0 117 LYS cc_start: 0.9774 (mttt) cc_final: 0.9551 (mmmm) REVERT: 0 120 GLU cc_start: 0.9557 (mt-10) cc_final: 0.8986 (mt-10) REVERT: 0 124 GLU cc_start: 0.8634 (pp20) cc_final: 0.8244 (pp20) REVERT: 0 125 ILE cc_start: 0.9516 (mm) cc_final: 0.9280 (mm) REVERT: B 6 GLU cc_start: 0.9242 (tp30) cc_final: 0.8475 (tp30) REVERT: B 8 ASP cc_start: 0.9691 (m-30) cc_final: 0.9447 (m-30) REVERT: B 10 GLU cc_start: 0.9577 (mm-30) cc_final: 0.9090 (mm-30) REVERT: B 13 LYS cc_start: 0.9719 (mtpt) cc_final: 0.9406 (mtpp) REVERT: B 20 GLU cc_start: 0.9295 (tm-30) cc_final: 0.8958 (tm-30) REVERT: B 24 GLU cc_start: 0.9104 (tm-30) cc_final: 0.8550 (tm-30) REVERT: B 27 LYS cc_start: 0.9267 (tttt) cc_final: 0.8950 (ptmm) REVERT: 2 110 GLU cc_start: 0.9610 (tt0) cc_final: 0.8893 (tp30) REVERT: 2 117 LYS cc_start: 0.9777 (mttt) cc_final: 0.9383 (mmmm) REVERT: 2 120 GLU cc_start: 0.9549 (mt-10) cc_final: 0.9059 (mt-10) REVERT: C 6 GLU cc_start: 0.9220 (tp30) cc_final: 0.8474 (tp30) REVERT: C 10 GLU cc_start: 0.9602 (mm-30) cc_final: 0.9081 (mm-30) REVERT: C 24 GLU cc_start: 0.9221 (tm-30) cc_final: 0.8650 (tm-30) REVERT: C 25 ILE cc_start: 0.8963 (mt) cc_final: 0.8662 (mt) REVERT: 3 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9418 (mmmm) REVERT: 3 120 GLU cc_start: 0.9545 (mt-10) cc_final: 0.9145 (pt0) REVERT: 3 125 ILE cc_start: 0.9585 (tp) cc_final: 0.9360 (pt) REVERT: D 6 GLU cc_start: 0.9083 (tp30) cc_final: 0.8703 (tp30) REVERT: D 8 ASP cc_start: 0.9633 (m-30) cc_final: 0.9421 (m-30) REVERT: D 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.9138 (tm-30) REVERT: D 24 GLU cc_start: 0.9353 (tm-30) cc_final: 0.8881 (tm-30) REVERT: D 27 LYS cc_start: 0.9267 (tttt) cc_final: 0.8882 (ptmm) REVERT: 4 110 GLU cc_start: 0.9551 (tt0) cc_final: 0.9035 (tp30) REVERT: 4 120 GLU cc_start: 0.9629 (mt-10) cc_final: 0.9181 (mt-10) REVERT: 4 124 GLU cc_start: 0.8680 (pp20) cc_final: 0.8178 (pp20) REVERT: 4 125 ILE cc_start: 0.9483 (mm) cc_final: 0.9114 (mm) REVERT: E 8 ASP cc_start: 0.9719 (m-30) cc_final: 0.9465 (m-30) REVERT: E 15 TYR cc_start: 0.9538 (t80) cc_final: 0.9105 (t80) REVERT: E 24 GLU cc_start: 0.9182 (tm-30) cc_final: 0.8715 (tm-30) REVERT: E 27 LYS cc_start: 0.9298 (tttt) cc_final: 0.9002 (ptmm) REVERT: 5 106 GLU cc_start: 0.9403 (tp30) cc_final: 0.9098 (tp30) REVERT: 5 117 LYS cc_start: 0.9802 (mttt) cc_final: 0.9310 (mmmm) REVERT: 5 120 GLU cc_start: 0.9539 (mt-10) cc_final: 0.8986 (pt0) REVERT: 5 127 LYS cc_start: 0.9313 (tppp) cc_final: 0.9030 (tppp) REVERT: F 6 GLU cc_start: 0.9187 (tp30) cc_final: 0.8525 (tp30) REVERT: F 10 GLU cc_start: 0.9593 (mm-30) cc_final: 0.9241 (mm-30) REVERT: 6 106 GLU cc_start: 0.9345 (tp30) cc_final: 0.9079 (tp30) REVERT: 6 110 GLU cc_start: 0.9674 (tt0) cc_final: 0.9051 (tp30) REVERT: 6 117 LYS cc_start: 0.9746 (mmmm) cc_final: 0.9497 (mmmm) REVERT: 6 120 GLU cc_start: 0.9595 (mt-10) cc_final: 0.9192 (mt-10) REVERT: 6 124 GLU cc_start: 0.8793 (pp20) cc_final: 0.8292 (pp20) REVERT: 6 125 ILE cc_start: 0.9350 (pt) cc_final: 0.9112 (mm) REVERT: G 6 GLU cc_start: 0.9195 (tp30) cc_final: 0.8729 (tp30) REVERT: G 8 ASP cc_start: 0.9516 (m-30) cc_final: 0.9316 (m-30) REVERT: G 10 GLU cc_start: 0.9645 (mm-30) cc_final: 0.9234 (mm-30) REVERT: G 13 LYS cc_start: 0.9746 (mttt) cc_final: 0.9417 (mtpp) REVERT: G 24 GLU cc_start: 0.8860 (tm-30) cc_final: 0.8478 (tm-30) REVERT: G 27 LYS cc_start: 0.9360 (tttt) cc_final: 0.9095 (ptmm) REVERT: 7 110 GLU cc_start: 0.9389 (tp30) cc_final: 0.9159 (tp30) REVERT: 7 120 GLU cc_start: 0.9217 (tp30) cc_final: 0.8831 (tp30) REVERT: H 5 LEU cc_start: 0.9681 (mt) cc_final: 0.9451 (mp) REVERT: H 8 ASP cc_start: 0.9677 (m-30) cc_final: 0.9438 (m-30) REVERT: H 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.8906 (mm-30) REVERT: H 13 LYS cc_start: 0.9770 (mttt) cc_final: 0.9364 (mtmm) REVERT: 8 117 LYS cc_start: 0.9815 (mmmm) cc_final: 0.9397 (mmmm) REVERT: 8 120 GLU cc_start: 0.9641 (mt-10) cc_final: 0.9153 (pt0) REVERT: 8 124 GLU cc_start: 0.8889 (pp20) cc_final: 0.8504 (pp20) REVERT: 8 125 ILE cc_start: 0.9515 (mm) cc_final: 0.9312 (mm) REVERT: I 6 GLU cc_start: 0.9258 (tp30) cc_final: 0.8574 (tp30) REVERT: I 8 ASP cc_start: 0.9667 (m-30) cc_final: 0.9435 (m-30) REVERT: I 10 GLU cc_start: 0.9606 (mm-30) cc_final: 0.9181 (mm-30) REVERT: I 13 LYS cc_start: 0.9767 (mttt) cc_final: 0.9497 (mtpp) REVERT: I 20 GLU cc_start: 0.9186 (tm-30) cc_final: 0.8904 (tm-30) REVERT: 9 106 GLU cc_start: 0.9439 (mm-30) cc_final: 0.9151 (tp30) REVERT: 9 110 GLU cc_start: 0.9592 (tt0) cc_final: 0.9009 (tp30) REVERT: 9 117 LYS cc_start: 0.9768 (mttt) cc_final: 0.9438 (mmmm) REVERT: 9 119 LEU cc_start: 0.9498 (mt) cc_final: 0.9232 (mt) REVERT: 9 120 GLU cc_start: 0.9390 (mt-10) cc_final: 0.8783 (mt-10) REVERT: 9 124 GLU cc_start: 0.9401 (mm-30) cc_final: 0.9115 (mm-30) REVERT: J 6 GLU cc_start: 0.9049 (tp30) cc_final: 0.8652 (tp30) REVERT: J 20 GLU cc_start: 0.9228 (tm-30) cc_final: 0.8878 (tm-30) REVERT: AA 120 GLU cc_start: 0.9522 (mt-10) cc_final: 0.9129 (pt0) REVERT: AA 127 LYS cc_start: 0.9389 (tppp) cc_final: 0.9166 (tppp) REVERT: K 6 GLU cc_start: 0.9249 (tp30) cc_final: 0.8266 (tp30) REVERT: K 8 ASP cc_start: 0.9593 (m-30) cc_final: 0.9373 (m-30) REVERT: K 10 GLU cc_start: 0.9567 (mm-30) cc_final: 0.9052 (mm-30) REVERT: K 19 LEU cc_start: 0.9406 (mm) cc_final: 0.9164 (mm) REVERT: K 20 GLU cc_start: 0.9264 (tm-30) cc_final: 0.8843 (tm-30) REVERT: K 27 LYS cc_start: 0.9233 (tttt) cc_final: 0.9026 (ptmm) REVERT: BA 106 GLU cc_start: 0.9446 (tp30) cc_final: 0.9221 (tp30) REVERT: BA 110 GLU cc_start: 0.9460 (tp30) cc_final: 0.9121 (tp30) REVERT: BA 117 LYS cc_start: 0.9792 (mmmm) cc_final: 0.9338 (mmmm) REVERT: BA 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.9141 (pt0) REVERT: BA 124 GLU cc_start: 0.8636 (pp20) cc_final: 0.7987 (pp20) REVERT: BA 125 ILE cc_start: 0.9459 (mm) cc_final: 0.9259 (mm) REVERT: BA 126 LEU cc_start: 0.9103 (mp) cc_final: 0.8826 (mp) REVERT: L 6 GLU cc_start: 0.9159 (tp30) cc_final: 0.8621 (tp30) REVERT: L 10 GLU cc_start: 0.9489 (mm-30) cc_final: 0.9240 (mm-30) REVERT: L 27 LYS cc_start: 0.9427 (tttt) cc_final: 0.9108 (ptmm) REVERT: CA 117 LYS cc_start: 0.9824 (mttt) cc_final: 0.9471 (mmmm) REVERT: CA 120 GLU cc_start: 0.9615 (mt-10) cc_final: 0.9102 (mp0) REVERT: CA 124 GLU cc_start: 0.8964 (pp20) cc_final: 0.8695 (pp20) REVERT: CA 125 ILE cc_start: 0.9600 (tp) cc_final: 0.9310 (pt) REVERT: M 6 GLU cc_start: 0.9173 (tp30) cc_final: 0.8532 (tp30) REVERT: M 8 ASP cc_start: 0.9639 (m-30) cc_final: 0.9429 (m-30) REVERT: M 10 GLU cc_start: 0.9572 (mm-30) cc_final: 0.9038 (mm-30) REVERT: M 13 LYS cc_start: 0.9744 (mttt) cc_final: 0.9443 (mtpp) REVERT: M 15 TYR cc_start: 0.9507 (t80) cc_final: 0.9153 (t80) REVERT: M 24 GLU cc_start: 0.9289 (tm-30) cc_final: 0.8678 (tm-30) REVERT: M 27 LYS cc_start: 0.9243 (tttt) cc_final: 0.9031 (ptmm) REVERT: DA 110 GLU cc_start: 0.9460 (tp30) cc_final: 0.9202 (tp30) REVERT: DA 127 LYS cc_start: 0.9459 (tppp) cc_final: 0.9203 (tppp) REVERT: N 6 GLU cc_start: 0.9239 (tp30) cc_final: 0.8525 (tp30) REVERT: N 10 GLU cc_start: 0.9502 (mm-30) cc_final: 0.9003 (mm-30) REVERT: N 24 GLU cc_start: 0.9100 (tm-30) cc_final: 0.8829 (tm-30) REVERT: N 27 LYS cc_start: 0.9330 (tttt) cc_final: 0.9037 (ptmm) REVERT: EA 110 GLU cc_start: 0.9649 (tt0) cc_final: 0.8997 (tp30) REVERT: EA 113 LYS cc_start: 0.9619 (mtpt) cc_final: 0.9226 (mtpp) REVERT: EA 117 LYS cc_start: 0.9750 (mttt) cc_final: 0.9455 (mmmm) REVERT: EA 120 GLU cc_start: 0.9562 (mt-10) cc_final: 0.9246 (mt-10) REVERT: EA 124 GLU cc_start: 0.8686 (pp20) cc_final: 0.8414 (pp20) REVERT: EA 125 ILE cc_start: 0.9506 (mm) cc_final: 0.9252 (mm) REVERT: O 6 GLU cc_start: 0.9264 (tp30) cc_final: 0.8529 (tp30) REVERT: O 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9098 (mm-30) REVERT: O 13 LYS cc_start: 0.9710 (mttt) cc_final: 0.9506 (mtpt) REVERT: O 20 GLU cc_start: 0.9277 (tm-30) cc_final: 0.9064 (tm-30) REVERT: O 24 GLU cc_start: 0.9161 (tm-30) cc_final: 0.8847 (tm-30) REVERT: FA 106 GLU cc_start: 0.9488 (mm-30) cc_final: 0.9223 (tp30) REVERT: FA 120 GLU cc_start: 0.9501 (mt-10) cc_final: 0.9236 (tp30) REVERT: P 8 ASP cc_start: 0.9671 (m-30) cc_final: 0.9458 (m-30) REVERT: P 18 ILE cc_start: 0.9624 (tt) cc_final: 0.9332 (tp) REVERT: P 24 GLU cc_start: 0.9322 (tm-30) cc_final: 0.8920 (tm-30) REVERT: P 27 LYS cc_start: 0.9315 (tttt) cc_final: 0.9057 (ptmm) REVERT: GA 106 GLU cc_start: 0.9196 (tm-30) cc_final: 0.8792 (tm-30) REVERT: GA 110 GLU cc_start: 0.9640 (tt0) cc_final: 0.9060 (tp30) REVERT: GA 125 ILE cc_start: 0.9564 (mm) cc_final: 0.9144 (pt) REVERT: Q 6 GLU cc_start: 0.9223 (tp30) cc_final: 0.8465 (tp30) REVERT: Q 8 ASP cc_start: 0.9637 (m-30) cc_final: 0.9407 (m-30) REVERT: Q 10 GLU cc_start: 0.9492 (mm-30) cc_final: 0.8844 (mm-30) REVERT: Q 13 LYS cc_start: 0.9759 (mttt) cc_final: 0.9394 (mtmm) REVERT: Q 20 GLU cc_start: 0.9287 (tm-30) cc_final: 0.8992 (tm-30) REVERT: Q 24 GLU cc_start: 0.9242 (tm-30) cc_final: 0.8742 (tm-30) REVERT: Q 27 LYS cc_start: 0.9215 (tttt) cc_final: 0.8924 (ptmm) REVERT: HA 106 GLU cc_start: 0.9496 (tp30) cc_final: 0.9271 (tp30) REVERT: HA 110 GLU cc_start: 0.9624 (tt0) cc_final: 0.9111 (tp30) REVERT: HA 120 GLU cc_start: 0.9619 (mt-10) cc_final: 0.9182 (pt0) REVERT: R 6 GLU cc_start: 0.9388 (tp30) cc_final: 0.9082 (mm-30) REVERT: R 10 GLU cc_start: 0.9621 (mm-30) cc_final: 0.9240 (mm-30) REVERT: R 20 GLU cc_start: 0.9298 (tm-30) cc_final: 0.8949 (tm-30) REVERT: R 24 GLU cc_start: 0.9257 (tm-30) cc_final: 0.8799 (tm-30) REVERT: R 27 LYS cc_start: 0.9176 (tttt) cc_final: 0.8960 (ptmm) REVERT: IA 110 GLU cc_start: 0.9633 (tt0) cc_final: 0.8949 (tp30) REVERT: IA 117 LYS cc_start: 0.9797 (mttt) cc_final: 0.9329 (mmmm) REVERT: IA 120 GLU cc_start: 0.9632 (mt-10) cc_final: 0.9051 (pt0) REVERT: IA 124 GLU cc_start: 0.8947 (pp20) cc_final: 0.8568 (pp20) REVERT: S 6 GLU cc_start: 0.9270 (tp30) cc_final: 0.8846 (tp30) REVERT: S 8 ASP cc_start: 0.9679 (m-30) cc_final: 0.9422 (m-30) REVERT: S 10 GLU cc_start: 0.9628 (mm-30) cc_final: 0.9166 (mm-30) REVERT: S 13 LYS cc_start: 0.9749 (mttt) cc_final: 0.9492 (mtpp) REVERT: S 20 GLU cc_start: 0.9113 (tm-30) cc_final: 0.8777 (tm-30) REVERT: JA 106 GLU cc_start: 0.9440 (tp30) cc_final: 0.9187 (tp30) REVERT: JA 110 GLU cc_start: 0.9583 (tt0) cc_final: 0.9024 (tp30) REVERT: JA 117 LYS cc_start: 0.9774 (mmmm) cc_final: 0.9360 (mmmm) REVERT: JA 120 GLU cc_start: 0.9571 (mt-10) cc_final: 0.9087 (pt0) REVERT: JA 124 GLU cc_start: 0.8893 (pp20) cc_final: 0.8257 (pp20) REVERT: JA 125 ILE cc_start: 0.9588 (mm) cc_final: 0.9320 (mm) REVERT: T 6 GLU cc_start: 0.9106 (tp30) cc_final: 0.8740 (tp30) REVERT: T 20 GLU cc_start: 0.9215 (tm-30) cc_final: 0.8860 (tm-30) REVERT: T 24 GLU cc_start: 0.9487 (tp30) cc_final: 0.8864 (tm-30) REVERT: KA 103 LYS cc_start: 0.9290 (mtpp) cc_final: 0.8997 (mtpp) REVERT: KA 106 GLU cc_start: 0.9473 (tp30) cc_final: 0.9166 (tp30) REVERT: KA 110 GLU cc_start: 0.9467 (tp30) cc_final: 0.9220 (tp30) REVERT: KA 117 LYS cc_start: 0.9796 (mttt) cc_final: 0.9399 (mmmm) REVERT: KA 120 GLU cc_start: 0.9557 (mt-10) cc_final: 0.9056 (mt-10) REVERT: KA 124 GLU cc_start: 0.9332 (tm-30) cc_final: 0.8934 (tm-30) REVERT: KA 125 ILE cc_start: 0.9650 (mm) cc_final: 0.9429 (mm) REVERT: U 20 GLU cc_start: 0.9290 (tm-30) cc_final: 0.8980 (tm-30) REVERT: U 24 GLU cc_start: 0.9141 (tm-30) cc_final: 0.8646 (tm-30) REVERT: U 25 ILE cc_start: 0.9012 (mt) cc_final: 0.8806 (mt) REVERT: LA 106 GLU cc_start: 0.9577 (tp30) cc_final: 0.9368 (tp30) REVERT: LA 120 GLU cc_start: 0.9570 (mt-10) cc_final: 0.8883 (mt-10) REVERT: LA 124 GLU cc_start: 0.9402 (mm-30) cc_final: 0.9056 (mm-30) REVERT: V 6 GLU cc_start: 0.9257 (tp30) cc_final: 0.8805 (tp30) REVERT: V 8 ASP cc_start: 0.9618 (m-30) cc_final: 0.9388 (m-30) REVERT: V 20 GLU cc_start: 0.9337 (tm-30) cc_final: 0.9073 (tm-30) REVERT: V 27 LYS cc_start: 0.9311 (tttt) cc_final: 0.9093 (ttmt) REVERT: MA 120 GLU cc_start: 0.9519 (mt-10) cc_final: 0.9125 (mt-10) REVERT: MA 127 LYS cc_start: 0.9279 (tppt) cc_final: 0.9032 (tppt) REVERT: W 8 ASP cc_start: 0.9646 (m-30) cc_final: 0.9428 (m-30) REVERT: W 24 GLU cc_start: 0.9023 (tm-30) cc_final: 0.8365 (tm-30) REVERT: NA 106 GLU cc_start: 0.9471 (tp30) cc_final: 0.9078 (tp30) REVERT: NA 117 LYS cc_start: 0.9797 (mttt) cc_final: 0.9320 (mmmm) REVERT: NA 120 GLU cc_start: 0.9663 (mt-10) cc_final: 0.9259 (pt0) REVERT: X 8 ASP cc_start: 0.9675 (m-30) cc_final: 0.9460 (m-30) REVERT: X 24 GLU cc_start: 0.9235 (tm-30) cc_final: 0.8848 (tm-30) REVERT: OA 106 GLU cc_start: 0.9207 (pm20) cc_final: 0.8960 (pm20) REVERT: OA 110 GLU cc_start: 0.9657 (tt0) cc_final: 0.9154 (tp30) REVERT: OA 117 LYS cc_start: 0.9698 (mmmm) cc_final: 0.9397 (mmmm) REVERT: OA 120 GLU cc_start: 0.9492 (mt-10) cc_final: 0.8897 (mt-10) REVERT: OA 124 GLU cc_start: 0.9115 (pp20) cc_final: 0.8831 (pp20) REVERT: OA 125 ILE cc_start: 0.9705 (tp) cc_final: 0.9395 (pt) REVERT: Y 6 GLU cc_start: 0.9241 (tp30) cc_final: 0.8652 (tp30) REVERT: Y 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.9253 (mm-30) REVERT: Y 20 GLU cc_start: 0.9328 (tm-30) cc_final: 0.9066 (tm-30) REVERT: Y 24 GLU cc_start: 0.9259 (tm-30) cc_final: 0.8876 (tm-30) REVERT: Y 27 LYS cc_start: 0.9232 (tttt) cc_final: 0.8923 (ptmm) REVERT: PA 120 GLU cc_start: 0.9743 (mt-10) cc_final: 0.9414 (mt-10) REVERT: PA 124 GLU cc_start: 0.8965 (pp20) cc_final: 0.8749 (pp20) REVERT: PA 125 ILE cc_start: 0.9625 (tp) cc_final: 0.9389 (pt) REVERT: Z 6 GLU cc_start: 0.9158 (tp30) cc_final: 0.8772 (tp30) REVERT: Z 10 GLU cc_start: 0.9593 (mm-30) cc_final: 0.9355 (mm-30) REVERT: Z 20 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8979 (tm-30) REVERT: QA 106 GLU cc_start: 0.9378 (tp30) cc_final: 0.9029 (tp30) REVERT: QA 110 GLU cc_start: 0.9527 (tt0) cc_final: 0.8864 (tp30) REVERT: QA 117 LYS cc_start: 0.9780 (mmmm) cc_final: 0.9300 (mmmm) REVERT: QA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9185 (pt0) REVERT: QA 127 LYS cc_start: 0.9137 (tppt) cc_final: 0.8875 (tppt) REVERT: a 6 GLU cc_start: 0.9331 (tp30) cc_final: 0.8534 (tp30) REVERT: a 8 ASP cc_start: 0.9600 (m-30) cc_final: 0.9384 (m-30) REVERT: a 10 GLU cc_start: 0.9561 (mm-30) cc_final: 0.9007 (mm-30) REVERT: a 20 GLU cc_start: 0.9215 (tm-30) cc_final: 0.8941 (tm-30) REVERT: a 24 GLU cc_start: 0.9106 (tm-30) cc_final: 0.8820 (tm-30) REVERT: a 27 LYS cc_start: 0.9282 (tttt) cc_final: 0.8900 (ptmm) REVERT: RA 106 GLU cc_start: 0.9480 (tp30) cc_final: 0.9263 (tp30) REVERT: RA 110 GLU cc_start: 0.9365 (tp30) cc_final: 0.9070 (tp30) REVERT: RA 117 LYS cc_start: 0.9796 (mttt) cc_final: 0.9428 (mmmm) REVERT: RA 120 GLU cc_start: 0.9585 (mt-10) cc_final: 0.9112 (mt-10) REVERT: b 6 GLU cc_start: 0.9233 (tp30) cc_final: 0.8202 (tp30) REVERT: b 8 ASP cc_start: 0.9671 (m-30) cc_final: 0.9458 (m-30) REVERT: b 10 GLU cc_start: 0.9610 (mm-30) cc_final: 0.8932 (mm-30) REVERT: b 13 LYS cc_start: 0.9790 (mtpp) cc_final: 0.9392 (mtpp) REVERT: SA 125 ILE cc_start: 0.9563 (mm) cc_final: 0.9316 (pt) REVERT: c 6 GLU cc_start: 0.9156 (tp30) cc_final: 0.8361 (tp30) REVERT: c 8 ASP cc_start: 0.9628 (m-30) cc_final: 0.9405 (m-30) REVERT: c 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.9034 (mm-30) REVERT: c 24 GLU cc_start: 0.9181 (tm-30) cc_final: 0.8645 (tm-30) REVERT: c 27 LYS cc_start: 0.9196 (tttt) cc_final: 0.8856 (ptmm) REVERT: TA 106 GLU cc_start: 0.9547 (tp30) cc_final: 0.9288 (tp30) REVERT: TA 110 GLU cc_start: 0.9457 (tt0) cc_final: 0.9072 (tp30) REVERT: TA 124 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9135 (tm-30) REVERT: TA 125 ILE cc_start: 0.9667 (mm) cc_final: 0.9460 (mm) REVERT: d 6 GLU cc_start: 0.9135 (tp30) cc_final: 0.8466 (tp30) REVERT: d 8 ASP cc_start: 0.9630 (m-30) cc_final: 0.9423 (m-30) REVERT: d 13 LYS cc_start: 0.9770 (mttt) cc_final: 0.9463 (mtmm) REVERT: d 24 GLU cc_start: 0.9627 (tp30) cc_final: 0.8797 (tm-30) REVERT: UA 106 GLU cc_start: 0.9395 (mm-30) cc_final: 0.9103 (tp30) REVERT: UA 110 GLU cc_start: 0.9626 (tt0) cc_final: 0.8937 (tp30) REVERT: UA 120 GLU cc_start: 0.9573 (mt-10) cc_final: 0.9116 (pt0) REVERT: e 6 GLU cc_start: 0.9372 (tp30) cc_final: 0.9143 (mm-30) REVERT: e 10 GLU cc_start: 0.9564 (mm-30) cc_final: 0.9270 (mm-30) REVERT: e 13 LYS cc_start: 0.9783 (mttt) cc_final: 0.9478 (mtpp) REVERT: VA 110 GLU cc_start: 0.9568 (tp30) cc_final: 0.9220 (tp30) REVERT: VA 120 GLU cc_start: 0.9631 (mt-10) cc_final: 0.8907 (mt-10) REVERT: VA 124 GLU cc_start: 0.9581 (mm-30) cc_final: 0.9353 (mm-30) REVERT: VA 127 LYS cc_start: 0.9478 (tppp) cc_final: 0.9203 (tppp) REVERT: f 10 GLU cc_start: 0.9572 (mm-30) cc_final: 0.9356 (mm-30) REVERT: f 20 GLU cc_start: 0.9367 (tm-30) cc_final: 0.9079 (tm-30) REVERT: WA 120 GLU cc_start: 0.9524 (mt-10) cc_final: 0.9095 (mt-10) REVERT: g 8 ASP cc_start: 0.9627 (m-30) cc_final: 0.9424 (m-30) REVERT: XA 106 GLU cc_start: 0.9424 (tp30) cc_final: 0.9129 (tp30) REVERT: XA 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.9139 (mt-10) REVERT: h 8 ASP cc_start: 0.9725 (m-30) cc_final: 0.9502 (m-30) REVERT: h 10 GLU cc_start: 0.9542 (mm-30) cc_final: 0.9320 (mm-30) REVERT: h 13 LYS cc_start: 0.9744 (mttt) cc_final: 0.9417 (mtpp) REVERT: h 24 GLU cc_start: 0.9144 (tm-30) cc_final: 0.8643 (tm-30) REVERT: h 27 LYS cc_start: 0.9341 (tttt) cc_final: 0.9094 (ptmm) REVERT: YA 103 LYS cc_start: 0.9165 (mttm) cc_final: 0.8831 (mtpp) REVERT: YA 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.9010 (tp30) REVERT: YA 117 LYS cc_start: 0.9734 (mtpp) cc_final: 0.9353 (mmmm) REVERT: YA 120 GLU cc_start: 0.9553 (tp30) cc_final: 0.9060 (pt0) REVERT: YA 125 ILE cc_start: 0.9668 (mm) cc_final: 0.9343 (mm) REVERT: i 8 ASP cc_start: 0.9642 (m-30) cc_final: 0.9427 (m-30) REVERT: i 10 GLU cc_start: 0.9652 (mm-30) cc_final: 0.9303 (mm-30) REVERT: i 27 LYS cc_start: 0.9297 (tttt) cc_final: 0.8967 (ptmm) REVERT: ZA 119 LEU cc_start: 0.9345 (mt) cc_final: 0.8968 (mt) REVERT: ZA 120 GLU cc_start: 0.9640 (mt-10) cc_final: 0.8903 (tp30) REVERT: ZA 124 GLU cc_start: 0.9495 (mm-30) cc_final: 0.8460 (mm-30) REVERT: j 6 GLU cc_start: 0.9067 (tp30) cc_final: 0.8211 (tp30) REVERT: j 8 ASP cc_start: 0.9621 (m-30) cc_final: 0.9414 (m-30) REVERT: j 10 GLU cc_start: 0.9533 (mm-30) cc_final: 0.9065 (mm-30) REVERT: j 20 GLU cc_start: 0.9279 (tm-30) cc_final: 0.9022 (tm-30) REVERT: j 24 GLU cc_start: 0.9208 (tm-30) cc_final: 0.8546 (tm-30) REVERT: j 27 LYS cc_start: 0.9344 (tttt) cc_final: 0.9090 (ptmm) REVERT: aA 117 LYS cc_start: 0.9761 (mmmm) cc_final: 0.9323 (mmmm) REVERT: aA 120 GLU cc_start: 0.9668 (mt-10) cc_final: 0.9152 (mt-10) REVERT: aA 124 GLU cc_start: 0.8573 (pp20) cc_final: 0.7981 (pp20) REVERT: aA 125 ILE cc_start: 0.9478 (mm) cc_final: 0.9234 (mm) REVERT: k 6 GLU cc_start: 0.9233 (tp30) cc_final: 0.8429 (tp30) REVERT: k 10 GLU cc_start: 0.9524 (mm-30) cc_final: 0.9075 (mm-30) REVERT: k 24 GLU cc_start: 0.9170 (tm-30) cc_final: 0.8760 (tm-30) REVERT: bA 106 GLU cc_start: 0.9549 (tp30) cc_final: 0.9246 (tp30) REVERT: bA 110 GLU cc_start: 0.9577 (tp30) cc_final: 0.9249 (tp30) REVERT: bA 120 GLU cc_start: 0.9562 (mt-10) cc_final: 0.8873 (mt-10) REVERT: bA 124 GLU cc_start: 0.8953 (pp20) cc_final: 0.8379 (pp20) REVERT: bA 125 ILE cc_start: 0.9575 (tp) cc_final: 0.9152 (pt) REVERT: bA 127 LYS cc_start: 0.9395 (tppp) cc_final: 0.9079 (tppt) REVERT: l 6 GLU cc_start: 0.9149 (tp30) cc_final: 0.8404 (tp30) REVERT: l 10 GLU cc_start: 0.9501 (mm-30) cc_final: 0.9054 (mm-30) REVERT: l 13 LYS cc_start: 0.9691 (mtpp) cc_final: 0.9485 (mtpp) REVERT: l 19 LEU cc_start: 0.9422 (mm) cc_final: 0.9207 (mm) REVERT: l 20 GLU cc_start: 0.9111 (tm-30) cc_final: 0.8881 (tm-30) REVERT: cA 106 GLU cc_start: 0.9597 (tp30) cc_final: 0.9335 (tp30) REVERT: cA 117 LYS cc_start: 0.9786 (mttt) cc_final: 0.9413 (mmmm) REVERT: cA 119 LEU cc_start: 0.9406 (mt) cc_final: 0.9178 (mt) REVERT: cA 120 GLU cc_start: 0.9493 (mt-10) cc_final: 0.9157 (pt0) REVERT: cA 125 ILE cc_start: 0.9444 (mm) cc_final: 0.9219 (pt) REVERT: m 6 GLU cc_start: 0.9280 (tp30) cc_final: 0.8825 (tp30) REVERT: m 10 GLU cc_start: 0.9534 (mm-30) cc_final: 0.9247 (mm-30) REVERT: m 15 TYR cc_start: 0.9356 (t80) cc_final: 0.8795 (t80) REVERT: m 19 LEU cc_start: 0.9510 (mm) cc_final: 0.9006 (mm) REVERT: m 20 GLU cc_start: 0.9253 (tm-30) cc_final: 0.8840 (tm-30) REVERT: m 24 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8577 (tm-30) REVERT: m 27 LYS cc_start: 0.9372 (tttt) cc_final: 0.9130 (ptmm) REVERT: dA 106 GLU cc_start: 0.9426 (tp30) cc_final: 0.9182 (tp30) REVERT: dA 110 GLU cc_start: 0.9559 (tt0) cc_final: 0.8851 (tp30) REVERT: dA 117 LYS cc_start: 0.9761 (mttt) cc_final: 0.9460 (mmmm) REVERT: dA 120 GLU cc_start: 0.9328 (mt-10) cc_final: 0.8905 (mt-10) REVERT: dA 127 LYS cc_start: 0.9207 (tppt) cc_final: 0.9001 (tppt) REVERT: n 6 GLU cc_start: 0.9161 (tp30) cc_final: 0.8408 (tp30) REVERT: n 10 GLU cc_start: 0.9563 (mm-30) cc_final: 0.8952 (mm-30) REVERT: n 20 GLU cc_start: 0.9236 (tm-30) cc_final: 0.8996 (tm-30) REVERT: eA 110 GLU cc_start: 0.9646 (tt0) cc_final: 0.8931 (tp30) REVERT: eA 120 GLU cc_start: 0.9608 (mt-10) cc_final: 0.9224 (mt-10) REVERT: o 6 GLU cc_start: 0.9287 (tp30) cc_final: 0.8619 (tp30) REVERT: o 8 ASP cc_start: 0.9687 (m-30) cc_final: 0.9466 (m-30) REVERT: o 10 GLU cc_start: 0.9544 (mm-30) cc_final: 0.9120 (mm-30) REVERT: o 13 LYS cc_start: 0.9741 (mttt) cc_final: 0.9516 (mtpp) REVERT: o 24 GLU cc_start: 0.9167 (tm-30) cc_final: 0.8514 (tm-30) REVERT: o 27 LYS cc_start: 0.9237 (tttt) cc_final: 0.9010 (ptmm) REVERT: fA 117 LYS cc_start: 0.9760 (mttt) cc_final: 0.9430 (mmmm) REVERT: fA 120 GLU cc_start: 0.9623 (mt-10) cc_final: 0.8987 (mt-10) REVERT: fA 124 GLU cc_start: 0.9505 (mm-30) cc_final: 0.9247 (mm-30) REVERT: fA 127 LYS cc_start: 0.9422 (tppp) cc_final: 0.9180 (tppp) REVERT: p 6 GLU cc_start: 0.9207 (tp30) cc_final: 0.8778 (tp30) REVERT: p 24 GLU cc_start: 0.9248 (tm-30) cc_final: 0.9005 (tm-30) REVERT: p 27 LYS cc_start: 0.9438 (tttt) cc_final: 0.9161 (ptmm) REVERT: gA 106 GLU cc_start: 0.9472 (tp30) cc_final: 0.9267 (tp30) REVERT: gA 110 GLU cc_start: 0.9596 (tt0) cc_final: 0.8969 (tp30) REVERT: gA 119 LEU cc_start: 0.9428 (mt) cc_final: 0.9062 (mt) REVERT: gA 120 GLU cc_start: 0.9676 (mt-10) cc_final: 0.9223 (mt-10) REVERT: gA 124 GLU cc_start: 0.8689 (pp20) cc_final: 0.8340 (pp20) REVERT: gA 125 ILE cc_start: 0.9500 (mm) cc_final: 0.9190 (mm) REVERT: q 6 GLU cc_start: 0.9121 (tp30) cc_final: 0.8788 (tp30) REVERT: q 24 GLU cc_start: 0.9064 (tm-30) cc_final: 0.8715 (tm-30) REVERT: q 27 LYS cc_start: 0.9264 (tttt) cc_final: 0.8922 (ptmm) REVERT: hA 106 GLU cc_start: 0.9456 (tp30) cc_final: 0.9088 (tp30) REVERT: hA 110 GLU cc_start: 0.9610 (tt0) cc_final: 0.8988 (tp30) REVERT: hA 117 LYS cc_start: 0.9784 (mttt) cc_final: 0.9323 (mmmm) REVERT: hA 120 GLU cc_start: 0.9529 (mt-10) cc_final: 0.8999 (pt0) REVERT: hA 124 GLU cc_start: 0.8764 (pp20) cc_final: 0.8079 (pp20) REVERT: hA 125 ILE cc_start: 0.9484 (mm) cc_final: 0.9103 (mm) REVERT: r 13 LYS cc_start: 0.9729 (mttt) cc_final: 0.9438 (mtpp) REVERT: r 15 TYR cc_start: 0.9493 (t80) cc_final: 0.9292 (t80) REVERT: iA 110 GLU cc_start: 0.9416 (tp30) cc_final: 0.9147 (tp30) REVERT: iA 124 GLU cc_start: 0.8625 (pp20) cc_final: 0.8119 (pp20) REVERT: iA 125 ILE cc_start: 0.9512 (mm) cc_final: 0.9286 (mm) REVERT: s 6 GLU cc_start: 0.9233 (tp30) cc_final: 0.8567 (tp30) REVERT: s 10 GLU cc_start: 0.9494 (mm-30) cc_final: 0.9157 (mm-30) REVERT: s 20 GLU cc_start: 0.9284 (tm-30) cc_final: 0.9067 (tm-30) REVERT: s 24 GLU cc_start: 0.9157 (tm-30) cc_final: 0.8499 (tm-30) REVERT: jA 106 GLU cc_start: 0.9469 (tp30) cc_final: 0.9199 (tp30) REVERT: jA 120 GLU cc_start: 0.9648 (mt-10) cc_final: 0.9173 (mt-10) REVERT: jA 124 GLU cc_start: 0.8739 (pp20) cc_final: 0.8274 (pp20) REVERT: jA 125 ILE cc_start: 0.9541 (mm) cc_final: 0.9219 (mm) REVERT: t 6 GLU cc_start: 0.9124 (tp30) cc_final: 0.8533 (tp30) REVERT: t 10 GLU cc_start: 0.9501 (mm-30) cc_final: 0.9092 (mm-30) REVERT: t 13 LYS cc_start: 0.9676 (mtpp) cc_final: 0.9472 (mtpp) REVERT: kA 106 GLU cc_start: 0.9466 (tp30) cc_final: 0.9161 (tp30) REVERT: kA 117 LYS cc_start: 0.9797 (mmmm) cc_final: 0.9482 (mtpp) REVERT: kA 120 GLU cc_start: 0.9545 (mt-10) cc_final: 0.8891 (mt-10) REVERT: kA 124 GLU cc_start: 0.9505 (mm-30) cc_final: 0.9263 (mm-30) REVERT: u 6 GLU cc_start: 0.9087 (tp30) cc_final: 0.8303 (tp30) REVERT: u 8 ASP cc_start: 0.9673 (m-30) cc_final: 0.9423 (m-30) REVERT: u 10 GLU cc_start: 0.9449 (mm-30) cc_final: 0.8973 (mm-30) REVERT: u 13 LYS cc_start: 0.9758 (mtpp) cc_final: 0.9459 (mtpp) REVERT: u 15 TYR cc_start: 0.9553 (t80) cc_final: 0.9215 (t80) REVERT: u 19 LEU cc_start: 0.9401 (mm) cc_final: 0.9091 (mm) REVERT: u 20 GLU cc_start: 0.9167 (tm-30) cc_final: 0.8870 (tm-30) REVERT: lA 106 GLU cc_start: 0.9119 (pm20) cc_final: 0.8837 (pm20) REVERT: lA 110 GLU cc_start: 0.9611 (tt0) cc_final: 0.9087 (tp30) REVERT: lA 120 GLU cc_start: 0.9632 (mt-10) cc_final: 0.8997 (mt-10) REVERT: lA 124 GLU cc_start: 0.9309 (tm-30) cc_final: 0.9027 (pp20) REVERT: lA 127 LYS cc_start: 0.9497 (tppp) cc_final: 0.9230 (tppp) REVERT: v 5 LEU cc_start: 0.9618 (mp) cc_final: 0.9404 (mp) REVERT: v 6 GLU cc_start: 0.9263 (tp30) cc_final: 0.8514 (tp30) REVERT: v 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.8969 (mm-30) REVERT: v 13 LYS cc_start: 0.9797 (mttt) cc_final: 0.9506 (mtpp) REVERT: v 24 GLU cc_start: 0.9139 (tm-30) cc_final: 0.8817 (tm-30) REVERT: mA 106 GLU cc_start: 0.9570 (tp30) cc_final: 0.9301 (tp30) REVERT: w 8 ASP cc_start: 0.9706 (m-30) cc_final: 0.9494 (m-30) REVERT: w 24 GLU cc_start: 0.9560 (tp30) cc_final: 0.9005 (tp30) REVERT: nA 110 GLU cc_start: 0.9556 (mt-10) cc_final: 0.9307 (tp30) REVERT: nA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9549 (mmmm) REVERT: nA 120 GLU cc_start: 0.9556 (mt-10) cc_final: 0.9063 (mt-10) REVERT: nA 125 ILE cc_start: 0.9653 (mm) cc_final: 0.9436 (mm) REVERT: nA 127 LYS cc_start: 0.9389 (tppp) cc_final: 0.9089 (mptt) REVERT: x 10 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9355 (mm-30) REVERT: x 20 GLU cc_start: 0.9231 (tm-30) cc_final: 0.9011 (tm-30) REVERT: x 24 GLU cc_start: 0.9460 (tp30) cc_final: 0.8822 (tm-30) REVERT: x 27 LYS cc_start: 0.9381 (tttt) cc_final: 0.9046 (ptmm) REVERT: oA 106 GLU cc_start: 0.9543 (tp30) cc_final: 0.9289 (tp30) REVERT: oA 110 GLU cc_start: 0.9402 (tt0) cc_final: 0.9009 (tp30) REVERT: oA 127 LYS cc_start: 0.9187 (tppt) cc_final: 0.8878 (tppt) REVERT: y 8 ASP cc_start: 0.9674 (m-30) cc_final: 0.9469 (m-30) REVERT: y 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9432 (mm-30) REVERT: y 24 GLU cc_start: 0.9417 (tm-30) cc_final: 0.8977 (tm-30) REVERT: pA 110 GLU cc_start: 0.9577 (tp30) cc_final: 0.9208 (tp30) REVERT: pA 117 LYS cc_start: 0.9810 (mttt) cc_final: 0.9407 (mmmm) REVERT: pA 120 GLU cc_start: 0.9660 (mt-10) cc_final: 0.9212 (pt0) REVERT: pA 127 LYS cc_start: 0.9435 (tppp) cc_final: 0.9156 (mptt) REVERT: z 6 GLU cc_start: 0.9490 (mm-30) cc_final: 0.8359 (mm-30) REVERT: z 10 GLU cc_start: 0.9611 (mm-30) cc_final: 0.9016 (mm-30) REVERT: qA 110 GLU cc_start: 0.9430 (tt0) cc_final: 0.8887 (tp30) REVERT: qA 120 GLU cc_start: 0.9415 (mt-10) cc_final: 0.8970 (tp30) REVERT: qA 124 GLU cc_start: 0.8856 (pm20) cc_final: 0.8654 (pm20) REVERT: 1 6 GLU cc_start: 0.9209 (tp30) cc_final: 0.8936 (tp30) REVERT: 1 8 ASP cc_start: 0.9727 (m-30) cc_final: 0.9507 (m-30) REVERT: 1 10 GLU cc_start: 0.9521 (mm-30) cc_final: 0.9290 (mm-30) REVERT: 1 24 GLU cc_start: 0.9589 (tp30) cc_final: 0.8949 (tm-30) REVERT: 1 27 LYS cc_start: 0.9481 (tttt) cc_final: 0.9116 (ptmm) REVERT: rA 106 GLU cc_start: 0.9236 (tp30) cc_final: 0.8760 (tp30) REVERT: rA 110 GLU cc_start: 0.9618 (tp30) cc_final: 0.9353 (tp30) REVERT: rA 120 GLU cc_start: 0.9655 (mt-10) cc_final: 0.9349 (tp30) REVERT: rA 127 LYS cc_start: 0.9523 (tppp) cc_final: 0.9136 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1325 average time/residue: 0.3736 time to fit residues: 754.7354 Evaluate side-chains 1127 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1127 time to evaluate : 2.677 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 170 optimal weight: 10.0000 chunk 20 optimal weight: 4.9990 chunk 198 optimal weight: 8.9990 chunk 87 optimal weight: 2.9990 chunk 156 optimal weight: 5.9990 chunk 39 optimal weight: 10.0000 chunk 64 optimal weight: 3.9990 chunk 115 optimal weight: 6.9990 chunk 114 optimal weight: 2.9990 chunk 60 optimal weight: 10.0000 chunk 163 optimal weight: 5.9990 overall best weight: 4.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: JA 122 HIS MA 101 GLN y 29 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.2979 r_free = 0.2979 target = 0.046901 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 26)----------------| | r_work = 0.2617 r_free = 0.2617 target = 0.032632 restraints weight = 101612.881| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 36)----------------| | r_work = 0.2671 r_free = 0.2671 target = 0.034323 restraints weight = 55381.503| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 24)----------------| | r_work = 0.2706 r_free = 0.2706 target = 0.035486 restraints weight = 36989.457| |-----------------------------------------------------------------------------| r_work (final): 0.2707 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8739 moved from start: 0.5144 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.045 23956 Z= 0.190 Angle : 0.566 7.820 32118 Z= 0.323 Chirality : 0.036 0.161 3922 Planarity : 0.002 0.016 4028 Dihedral : 5.437 61.144 3180 Min Nonbonded Distance : 2.371 Molprobity Statistics. All-atom Clashscore : 10.50 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.38 % Favored : 99.62 % Rotamer: Outliers : 0.00 % Allowed : 0.99 % Favored : 99.01 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.55 (0.13), residues: 2862 helix: 2.95 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.015 0.002 HISdA 122 TYR 0.032 0.002 TYR G 15 Details of bonding type rmsd hydrogen bonds : bond 0.03557 ( 2540) hydrogen bonds : angle 4.02623 ( 7620) covalent geometry : bond 0.00422 (23956) covalent geometry : angle 0.56642 (32118) *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1287 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1287 time to evaluate : 2.770 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: A 6 GLU cc_start: 0.9422 (tp30) cc_final: 0.8465 (tp30) REVERT: A 10 GLU cc_start: 0.9598 (mm-30) cc_final: 0.8749 (mm-30) REVERT: A 13 LYS cc_start: 0.9717 (mtpp) cc_final: 0.9433 (mtpp) REVERT: A 19 LEU cc_start: 0.9424 (mm) cc_final: 0.9084 (mm) REVERT: A 24 GLU cc_start: 0.9244 (tm-30) cc_final: 0.8740 (tm-30) REVERT: A 27 LYS cc_start: 0.9128 (tttt) cc_final: 0.8760 (ptmm) REVERT: 0 117 LYS cc_start: 0.9769 (mttt) cc_final: 0.9551 (mmmm) REVERT: 0 120 GLU cc_start: 0.9574 (mt-10) cc_final: 0.8992 (mt-10) REVERT: 0 124 GLU cc_start: 0.8638 (pp20) cc_final: 0.8175 (pp20) REVERT: 0 125 ILE cc_start: 0.9508 (mm) cc_final: 0.9268 (mm) REVERT: B 6 GLU cc_start: 0.9319 (tp30) cc_final: 0.8573 (tp30) REVERT: B 8 ASP cc_start: 0.9718 (m-30) cc_final: 0.9455 (m-30) REVERT: B 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.9145 (mm-30) REVERT: B 13 LYS cc_start: 0.9730 (mtpt) cc_final: 0.9412 (mtpp) REVERT: B 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9056 (tm-30) REVERT: B 24 GLU cc_start: 0.9172 (tm-30) cc_final: 0.8600 (tm-30) REVERT: B 27 LYS cc_start: 0.9250 (tttt) cc_final: 0.8950 (ptmm) REVERT: 2 110 GLU cc_start: 0.9638 (tt0) cc_final: 0.8910 (tp30) REVERT: 2 111 ILE cc_start: 0.9543 (pt) cc_final: 0.9330 (pt) REVERT: 2 117 LYS cc_start: 0.9758 (mttt) cc_final: 0.9502 (mmmm) REVERT: 2 120 GLU cc_start: 0.9618 (mt-10) cc_final: 0.9285 (mt-10) REVERT: C 6 GLU cc_start: 0.9287 (tp30) cc_final: 0.8573 (tp30) REVERT: C 8 ASP cc_start: 0.9738 (m-30) cc_final: 0.9536 (m-30) REVERT: C 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9140 (mm-30) REVERT: C 24 GLU cc_start: 0.9238 (tm-30) cc_final: 0.8661 (tm-30) REVERT: 3 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9395 (mmmm) REVERT: 3 120 GLU cc_start: 0.9490 (mt-10) cc_final: 0.9065 (pt0) REVERT: 3 125 ILE cc_start: 0.9601 (tp) cc_final: 0.9368 (pt) REVERT: D 6 GLU cc_start: 0.9144 (tp30) cc_final: 0.8831 (tp30) REVERT: D 8 ASP cc_start: 0.9650 (m-30) cc_final: 0.9432 (m-30) REVERT: D 20 GLU cc_start: 0.9377 (tm-30) cc_final: 0.9173 (tm-30) REVERT: D 24 GLU cc_start: 0.9392 (tm-30) cc_final: 0.8914 (tm-30) REVERT: D 27 LYS cc_start: 0.9283 (tttt) cc_final: 0.9010 (ptmm) REVERT: 4 110 GLU cc_start: 0.9594 (tt0) cc_final: 0.9034 (tp30) REVERT: 4 120 GLU cc_start: 0.9616 (mt-10) cc_final: 0.9175 (mt-10) REVERT: 4 124 GLU cc_start: 0.8778 (pp20) cc_final: 0.8309 (pp20) REVERT: 4 125 ILE cc_start: 0.9490 (mm) cc_final: 0.9117 (mm) REVERT: E 8 ASP cc_start: 0.9743 (m-30) cc_final: 0.9427 (m-30) REVERT: E 15 TYR cc_start: 0.9594 (t80) cc_final: 0.9176 (t80) REVERT: E 24 GLU cc_start: 0.9251 (tm-30) cc_final: 0.8747 (tm-30) REVERT: E 27 LYS cc_start: 0.9302 (tttt) cc_final: 0.9009 (ptmm) REVERT: 5 106 GLU cc_start: 0.9459 (tp30) cc_final: 0.9071 (tp30) REVERT: 5 117 LYS cc_start: 0.9801 (mttt) cc_final: 0.9412 (mmmm) REVERT: 5 120 GLU cc_start: 0.9564 (mt-10) cc_final: 0.9143 (mt-10) REVERT: 5 127 LYS cc_start: 0.9358 (tppp) cc_final: 0.9076 (tppp) REVERT: F 6 GLU cc_start: 0.9248 (tp30) cc_final: 0.8614 (tp30) REVERT: F 10 GLU cc_start: 0.9615 (mm-30) cc_final: 0.9269 (mm-30) REVERT: 6 106 GLU cc_start: 0.9394 (tp30) cc_final: 0.9087 (tp30) REVERT: 6 110 GLU cc_start: 0.9685 (tt0) cc_final: 0.9021 (tp30) REVERT: 6 124 GLU cc_start: 0.8791 (pp20) cc_final: 0.8309 (pp20) REVERT: 6 125 ILE cc_start: 0.9354 (pt) cc_final: 0.9111 (mm) REVERT: 6 127 LYS cc_start: 0.9089 (tppt) cc_final: 0.8846 (tppt) REVERT: G 6 GLU cc_start: 0.9234 (tp30) cc_final: 0.8808 (tp30) REVERT: G 10 GLU cc_start: 0.9662 (mm-30) cc_final: 0.9271 (mm-30) REVERT: G 13 LYS cc_start: 0.9748 (mttt) cc_final: 0.9434 (mtpp) REVERT: G 24 GLU cc_start: 0.9001 (tm-30) cc_final: 0.8591 (tm-30) REVERT: G 27 LYS cc_start: 0.9339 (tttt) cc_final: 0.9015 (ptmm) REVERT: 7 110 GLU cc_start: 0.9411 (tp30) cc_final: 0.9158 (tp30) REVERT: 7 125 ILE cc_start: 0.9456 (mm) cc_final: 0.9253 (mm) REVERT: H 8 ASP cc_start: 0.9721 (m-30) cc_final: 0.9447 (m-30) REVERT: H 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.8968 (mm-30) REVERT: H 13 LYS cc_start: 0.9755 (mttt) cc_final: 0.9324 (mtmm) REVERT: 8 117 LYS cc_start: 0.9806 (mmmm) cc_final: 0.9389 (mmmm) REVERT: 8 120 GLU cc_start: 0.9665 (mt-10) cc_final: 0.9155 (pt0) REVERT: 8 124 GLU cc_start: 0.8769 (pp20) cc_final: 0.8445 (pp20) REVERT: I 6 GLU cc_start: 0.9392 (tp30) cc_final: 0.8711 (tp30) REVERT: I 10 GLU cc_start: 0.9634 (mm-30) cc_final: 0.9221 (mm-30) REVERT: I 13 LYS cc_start: 0.9775 (mttt) cc_final: 0.9516 (mtpp) REVERT: 9 106 GLU cc_start: 0.9477 (mm-30) cc_final: 0.9203 (tp30) REVERT: 9 110 GLU cc_start: 0.9615 (tt0) cc_final: 0.8979 (tp30) REVERT: 9 117 LYS cc_start: 0.9773 (mttt) cc_final: 0.9451 (mmmm) REVERT: 9 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9244 (mt) REVERT: 9 120 GLU cc_start: 0.9411 (mt-10) cc_final: 0.8823 (mt-10) REVERT: 9 124 GLU cc_start: 0.9420 (mm-30) cc_final: 0.9136 (mm-30) REVERT: J 6 GLU cc_start: 0.9087 (tp30) cc_final: 0.8600 (tp30) REVERT: J 8 ASP cc_start: 0.9670 (m-30) cc_final: 0.9456 (m-30) REVERT: AA 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9112 (pt0) REVERT: AA 125 ILE cc_start: 0.9496 (mm) cc_final: 0.9202 (pt) REVERT: AA 127 LYS cc_start: 0.9410 (tppp) cc_final: 0.9157 (tppp) REVERT: K 6 GLU cc_start: 0.9289 (tp30) cc_final: 0.8359 (tp30) REVERT: K 8 ASP cc_start: 0.9642 (m-30) cc_final: 0.9397 (m-30) REVERT: K 10 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9094 (mm-30) REVERT: K 19 LEU cc_start: 0.9390 (mm) cc_final: 0.9144 (mm) REVERT: K 20 GLU cc_start: 0.9337 (tm-30) cc_final: 0.9117 (tm-30) REVERT: K 27 LYS cc_start: 0.9265 (tttt) cc_final: 0.9050 (ptmm) REVERT: BA 106 GLU cc_start: 0.9467 (tp30) cc_final: 0.9243 (tp30) REVERT: BA 110 GLU cc_start: 0.9486 (tp30) cc_final: 0.9270 (tp30) REVERT: BA 117 LYS cc_start: 0.9785 (mmmm) cc_final: 0.9332 (mmmm) REVERT: BA 120 GLU cc_start: 0.9623 (mt-10) cc_final: 0.9157 (pt0) REVERT: BA 124 GLU cc_start: 0.8654 (pp20) cc_final: 0.7993 (pp20) REVERT: BA 125 ILE cc_start: 0.9452 (mm) cc_final: 0.9232 (mm) REVERT: L 6 GLU cc_start: 0.9211 (tp30) cc_final: 0.8709 (tp30) REVERT: L 8 ASP cc_start: 0.9655 (m-30) cc_final: 0.9440 (m-30) REVERT: L 10 GLU cc_start: 0.9533 (mm-30) cc_final: 0.9300 (mm-30) REVERT: L 27 LYS cc_start: 0.9419 (tttt) cc_final: 0.9085 (ptmm) REVERT: CA 124 GLU cc_start: 0.8934 (pp20) cc_final: 0.8729 (pp20) REVERT: CA 125 ILE cc_start: 0.9610 (tp) cc_final: 0.9318 (pt) REVERT: M 6 GLU cc_start: 0.9230 (tp30) cc_final: 0.8653 (tp30) REVERT: M 10 GLU cc_start: 0.9606 (mm-30) cc_final: 0.9128 (mm-30) REVERT: M 13 LYS cc_start: 0.9747 (mttt) cc_final: 0.9458 (mtpp) REVERT: M 15 TYR cc_start: 0.9554 (t80) cc_final: 0.9198 (t80) REVERT: M 24 GLU cc_start: 0.9321 (tm-30) cc_final: 0.8763 (tm-30) REVERT: M 27 LYS cc_start: 0.9275 (tttt) cc_final: 0.9053 (ptmm) REVERT: DA 110 GLU cc_start: 0.9465 (tp30) cc_final: 0.9208 (tp30) REVERT: DA 127 LYS cc_start: 0.9447 (tppp) cc_final: 0.9184 (tppp) REVERT: N 6 GLU cc_start: 0.9332 (tp30) cc_final: 0.8664 (tp30) REVERT: N 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9006 (mm-30) REVERT: N 24 GLU cc_start: 0.9141 (tm-30) cc_final: 0.8828 (tm-30) REVERT: N 27 LYS cc_start: 0.9348 (tttt) cc_final: 0.9058 (ptmm) REVERT: EA 110 GLU cc_start: 0.9654 (tt0) cc_final: 0.9005 (tp30) REVERT: EA 113 LYS cc_start: 0.9640 (mtpt) cc_final: 0.9240 (mtpp) REVERT: EA 117 LYS cc_start: 0.9750 (mttt) cc_final: 0.9454 (mmmm) REVERT: EA 120 GLU cc_start: 0.9579 (mt-10) cc_final: 0.9257 (mt-10) REVERT: EA 124 GLU cc_start: 0.8711 (pp20) cc_final: 0.8462 (pp20) REVERT: EA 125 ILE cc_start: 0.9509 (mm) cc_final: 0.9261 (mm) REVERT: O 6 GLU cc_start: 0.9321 (tp30) cc_final: 0.8599 (tp30) REVERT: O 8 ASP cc_start: 0.9714 (m-30) cc_final: 0.9505 (m-30) REVERT: O 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.9169 (mm-30) REVERT: O 13 LYS cc_start: 0.9725 (mttt) cc_final: 0.9512 (mtpt) REVERT: O 20 GLU cc_start: 0.9312 (tm-30) cc_final: 0.9095 (tm-30) REVERT: O 24 GLU cc_start: 0.9223 (tm-30) cc_final: 0.8833 (tm-30) REVERT: O 25 ILE cc_start: 0.9199 (mt) cc_final: 0.8953 (mt) REVERT: O 29 GLN cc_start: 0.8709 (mt0) cc_final: 0.8463 (tp-100) REVERT: FA 106 GLU cc_start: 0.9506 (mm-30) cc_final: 0.9275 (tp30) REVERT: FA 120 GLU cc_start: 0.9518 (mt-10) cc_final: 0.9238 (tp30) REVERT: P 24 GLU cc_start: 0.9353 (tm-30) cc_final: 0.8707 (tm-30) REVERT: P 27 LYS cc_start: 0.9332 (tttt) cc_final: 0.9084 (ptmm) REVERT: GA 106 GLU cc_start: 0.9222 (tm-30) cc_final: 0.8832 (tm-30) REVERT: GA 110 GLU cc_start: 0.9666 (tt0) cc_final: 0.9078 (tp30) REVERT: GA 120 GLU cc_start: 0.9550 (mt-10) cc_final: 0.9123 (mt-10) REVERT: GA 124 GLU cc_start: 0.8515 (pp20) cc_final: 0.7998 (pp20) REVERT: GA 125 ILE cc_start: 0.9544 (mm) cc_final: 0.9283 (mm) REVERT: Q 6 GLU cc_start: 0.9285 (tp30) cc_final: 0.8589 (tp30) REVERT: Q 8 ASP cc_start: 0.9657 (m-30) cc_final: 0.9424 (m-30) REVERT: Q 10 GLU cc_start: 0.9563 (mm-30) cc_final: 0.8920 (mm-30) REVERT: Q 13 LYS cc_start: 0.9755 (mttt) cc_final: 0.9401 (mtmm) REVERT: Q 20 GLU cc_start: 0.9303 (tm-30) cc_final: 0.9009 (tm-30) REVERT: Q 24 GLU cc_start: 0.9262 (tm-30) cc_final: 0.8749 (tm-30) REVERT: Q 27 LYS cc_start: 0.9226 (tttt) cc_final: 0.8916 (ptmm) REVERT: HA 106 GLU cc_start: 0.9526 (tp30) cc_final: 0.9080 (tp30) REVERT: HA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9136 (tp30) REVERT: HA 120 GLU cc_start: 0.9637 (mt-10) cc_final: 0.9218 (pt0) REVERT: R 6 GLU cc_start: 0.9433 (tp30) cc_final: 0.8489 (tp30) REVERT: R 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9103 (mm-30) REVERT: R 20 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8961 (tm-30) REVERT: R 24 GLU cc_start: 0.9264 (tm-30) cc_final: 0.8903 (tm-30) REVERT: R 27 LYS cc_start: 0.9217 (tttt) cc_final: 0.8991 (ptmm) REVERT: IA 110 GLU cc_start: 0.9653 (tt0) cc_final: 0.8971 (tp30) REVERT: IA 117 LYS cc_start: 0.9816 (mttt) cc_final: 0.9450 (mmmm) REVERT: IA 120 GLU cc_start: 0.9642 (mt-10) cc_final: 0.9074 (pt0) REVERT: IA 124 GLU cc_start: 0.9013 (pp20) cc_final: 0.8713 (pp20) REVERT: S 6 GLU cc_start: 0.9282 (tp30) cc_final: 0.8747 (tp30) REVERT: S 8 ASP cc_start: 0.9676 (m-30) cc_final: 0.9408 (m-30) REVERT: S 10 GLU cc_start: 0.9574 (mm-30) cc_final: 0.9199 (mm-30) REVERT: S 13 LYS cc_start: 0.9740 (mttt) cc_final: 0.9521 (mtpp) REVERT: S 20 GLU cc_start: 0.9213 (tm-30) cc_final: 0.8818 (tm-30) REVERT: JA 106 GLU cc_start: 0.9448 (tp30) cc_final: 0.9200 (tp30) REVERT: JA 110 GLU cc_start: 0.9593 (tt0) cc_final: 0.9029 (tp30) REVERT: JA 120 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9080 (mt-10) REVERT: JA 124 GLU cc_start: 0.8903 (pp20) cc_final: 0.8286 (pp20) REVERT: JA 125 ILE cc_start: 0.9577 (mm) cc_final: 0.9284 (mm) REVERT: T 6 GLU cc_start: 0.9210 (tp30) cc_final: 0.8862 (tp30) REVERT: T 8 ASP cc_start: 0.9675 (m-30) cc_final: 0.9470 (m-30) REVERT: T 20 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8913 (tm-30) REVERT: KA 106 GLU cc_start: 0.9498 (tp30) cc_final: 0.9188 (tp30) REVERT: KA 110 GLU cc_start: 0.9476 (tp30) cc_final: 0.9194 (tp30) REVERT: KA 117 LYS cc_start: 0.9790 (mttt) cc_final: 0.9371 (mmmm) REVERT: KA 120 GLU cc_start: 0.9570 (mt-10) cc_final: 0.9069 (mt-10) REVERT: KA 124 GLU cc_start: 0.9331 (tm-30) cc_final: 0.9112 (tm-30) REVERT: KA 125 ILE cc_start: 0.9648 (mm) cc_final: 0.9420 (pt) REVERT: U 20 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9049 (tm-30) REVERT: U 24 GLU cc_start: 0.9179 (tm-30) cc_final: 0.8696 (tm-30) REVERT: LA 106 GLU cc_start: 0.9592 (tp30) cc_final: 0.9384 (tp30) REVERT: LA 124 GLU cc_start: 0.9410 (mm-30) cc_final: 0.9059 (mm-30) REVERT: V 6 GLU cc_start: 0.9330 (tp30) cc_final: 0.8918 (tp30) REVERT: V 8 ASP cc_start: 0.9642 (m-30) cc_final: 0.9401 (m-30) REVERT: V 20 GLU cc_start: 0.9379 (tm-30) cc_final: 0.9070 (tm-30) REVERT: V 27 LYS cc_start: 0.9283 (tttt) cc_final: 0.9047 (ttmt) REVERT: MA 120 GLU cc_start: 0.9560 (mt-10) cc_final: 0.9214 (mt-10) REVERT: MA 127 LYS cc_start: 0.9250 (tppt) cc_final: 0.8951 (tppt) REVERT: W 8 ASP cc_start: 0.9717 (m-30) cc_final: 0.9429 (m-30) REVERT: W 24 GLU cc_start: 0.9064 (tm-30) cc_final: 0.8387 (tm-30) REVERT: NA 106 GLU cc_start: 0.9477 (tp30) cc_final: 0.9210 (tp30) REVERT: NA 117 LYS cc_start: 0.9821 (mttt) cc_final: 0.9368 (mmmm) REVERT: NA 120 GLU cc_start: 0.9682 (mt-10) cc_final: 0.9302 (pt0) REVERT: OA 106 GLU cc_start: 0.9229 (pm20) cc_final: 0.9003 (pm20) REVERT: OA 110 GLU cc_start: 0.9681 (tt0) cc_final: 0.9174 (tp30) REVERT: OA 117 LYS cc_start: 0.9706 (mmmm) cc_final: 0.9399 (mmmm) REVERT: OA 120 GLU cc_start: 0.9502 (mt-10) cc_final: 0.8917 (mt-10) REVERT: OA 124 GLU cc_start: 0.9114 (pp20) cc_final: 0.8856 (pp20) REVERT: OA 125 ILE cc_start: 0.9657 (tp) cc_final: 0.9354 (pt) REVERT: OA 127 LYS cc_start: 0.9194 (tppt) cc_final: 0.8917 (tppt) REVERT: Y 6 GLU cc_start: 0.9308 (tp30) cc_final: 0.8775 (tp30) REVERT: Y 8 ASP cc_start: 0.9571 (m-30) cc_final: 0.9366 (m-30) REVERT: Y 10 GLU cc_start: 0.9626 (mm-30) cc_final: 0.9272 (mm-30) REVERT: Y 20 GLU cc_start: 0.9373 (tm-30) cc_final: 0.9123 (tm-30) REVERT: Y 24 GLU cc_start: 0.9294 (tm-30) cc_final: 0.8886 (tm-30) REVERT: Y 27 LYS cc_start: 0.9248 (tttt) cc_final: 0.8957 (ptmm) REVERT: PA 120 GLU cc_start: 0.9762 (mt-10) cc_final: 0.9447 (mt-10) REVERT: PA 124 GLU cc_start: 0.8990 (pp20) cc_final: 0.8760 (pp20) REVERT: PA 125 ILE cc_start: 0.9614 (tp) cc_final: 0.9367 (pt) REVERT: Z 6 GLU cc_start: 0.9203 (tp30) cc_final: 0.8865 (tp30) REVERT: Z 10 GLU cc_start: 0.9623 (mm-30) cc_final: 0.9399 (mm-30) REVERT: Z 20 GLU cc_start: 0.9282 (tm-30) cc_final: 0.9055 (tm-30) REVERT: Z 24 GLU cc_start: 0.9089 (tm-30) cc_final: 0.8797 (tm-30) REVERT: QA 106 GLU cc_start: 0.9375 (tp30) cc_final: 0.9147 (tp30) REVERT: QA 110 GLU cc_start: 0.9559 (tt0) cc_final: 0.8891 (tp30) REVERT: QA 117 LYS cc_start: 0.9779 (mmmm) cc_final: 0.9320 (mmmm) REVERT: QA 120 GLU cc_start: 0.9626 (mt-10) cc_final: 0.9196 (pt0) REVERT: QA 127 LYS cc_start: 0.9157 (tppt) cc_final: 0.8924 (tppt) REVERT: a 6 GLU cc_start: 0.9359 (tp30) cc_final: 0.8558 (tp30) REVERT: a 8 ASP cc_start: 0.9598 (m-30) cc_final: 0.9368 (m-30) REVERT: a 10 GLU cc_start: 0.9596 (mm-30) cc_final: 0.9060 (mm-30) REVERT: a 20 GLU cc_start: 0.9284 (tm-30) cc_final: 0.9020 (tm-30) REVERT: a 24 GLU cc_start: 0.9035 (tm-30) cc_final: 0.8753 (tm-30) REVERT: a 27 LYS cc_start: 0.9224 (tttt) cc_final: 0.8869 (ptmm) REVERT: RA 106 GLU cc_start: 0.9467 (tp30) cc_final: 0.9214 (tp30) REVERT: RA 110 GLU cc_start: 0.9344 (tp30) cc_final: 0.9021 (tp30) REVERT: RA 117 LYS cc_start: 0.9788 (mttt) cc_final: 0.9427 (mmmm) REVERT: RA 120 GLU cc_start: 0.9598 (mt-10) cc_final: 0.9125 (mt-10) REVERT: b 6 GLU cc_start: 0.9278 (tp30) cc_final: 0.8251 (tp30) REVERT: b 8 ASP cc_start: 0.9699 (m-30) cc_final: 0.9483 (m-30) REVERT: b 10 GLU cc_start: 0.9646 (mm-30) cc_final: 0.8973 (mm-30) REVERT: b 13 LYS cc_start: 0.9789 (mtpp) cc_final: 0.9382 (mtpp) REVERT: SA 125 ILE cc_start: 0.9573 (mm) cc_final: 0.9279 (mm) REVERT: c 6 GLU cc_start: 0.9245 (tp30) cc_final: 0.8483 (tp30) REVERT: c 8 ASP cc_start: 0.9660 (m-30) cc_final: 0.9435 (m-30) REVERT: c 10 GLU cc_start: 0.9588 (mm-30) cc_final: 0.9081 (mm-30) REVERT: c 24 GLU cc_start: 0.9209 (tm-30) cc_final: 0.8681 (tm-30) REVERT: c 27 LYS cc_start: 0.9206 (tttt) cc_final: 0.8871 (ptmm) REVERT: TA 106 GLU cc_start: 0.9556 (tp30) cc_final: 0.9318 (tp30) REVERT: TA 110 GLU cc_start: 0.9483 (tt0) cc_final: 0.9032 (tp30) REVERT: TA 124 GLU cc_start: 0.9376 (tm-30) cc_final: 0.9168 (tm-30) REVERT: TA 125 ILE cc_start: 0.9658 (mm) cc_final: 0.9456 (mm) REVERT: d 6 GLU cc_start: 0.9240 (tp30) cc_final: 0.8595 (tp30) REVERT: d 8 ASP cc_start: 0.9670 (m-30) cc_final: 0.9463 (m-30) REVERT: d 13 LYS cc_start: 0.9774 (mttt) cc_final: 0.9515 (mtmm) REVERT: d 20 GLU cc_start: 0.9179 (tm-30) cc_final: 0.8979 (tm-30) REVERT: d 24 GLU cc_start: 0.9645 (tp30) cc_final: 0.8776 (tm-30) REVERT: UA 106 GLU cc_start: 0.9434 (mm-30) cc_final: 0.9137 (tp30) REVERT: UA 110 GLU cc_start: 0.9650 (tt0) cc_final: 0.8918 (tp30) REVERT: UA 120 GLU cc_start: 0.9587 (mt-10) cc_final: 0.9118 (pt0) REVERT: e 6 GLU cc_start: 0.9411 (tp30) cc_final: 0.8473 (tp30) REVERT: e 10 GLU cc_start: 0.9600 (mm-30) cc_final: 0.9101 (mm-30) REVERT: e 13 LYS cc_start: 0.9787 (mttt) cc_final: 0.9489 (mtpp) REVERT: VA 110 GLU cc_start: 0.9581 (tp30) cc_final: 0.9200 (tp30) REVERT: VA 120 GLU cc_start: 0.9627 (mt-10) cc_final: 0.8896 (mt-10) REVERT: VA 124 GLU cc_start: 0.9578 (mm-30) cc_final: 0.9364 (mm-30) REVERT: VA 127 LYS cc_start: 0.9464 (tppp) cc_final: 0.9184 (tppp) REVERT: f 10 GLU cc_start: 0.9592 (mm-30) cc_final: 0.9376 (mm-30) REVERT: f 20 GLU cc_start: 0.9398 (tm-30) cc_final: 0.9111 (tm-30) REVERT: WA 120 GLU cc_start: 0.9664 (mt-10) cc_final: 0.9143 (mt-10) REVERT: WA 124 GLU cc_start: 0.8834 (pp20) cc_final: 0.8096 (pp20) REVERT: WA 125 ILE cc_start: 0.9561 (mm) cc_final: 0.9210 (mm) REVERT: XA 106 GLU cc_start: 0.9440 (tp30) cc_final: 0.9144 (tp30) REVERT: XA 120 GLU cc_start: 0.9630 (mt-10) cc_final: 0.9177 (mt-10) REVERT: h 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.9363 (mm-30) REVERT: h 13 LYS cc_start: 0.9740 (mttt) cc_final: 0.9430 (mtpp) REVERT: h 24 GLU cc_start: 0.9168 (tm-30) cc_final: 0.8576 (tm-30) REVERT: h 27 LYS cc_start: 0.9378 (tttt) cc_final: 0.9134 (ptmm) REVERT: YA 103 LYS cc_start: 0.9171 (mttm) cc_final: 0.8849 (mtpp) REVERT: YA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.8987 (tp30) REVERT: YA 120 GLU cc_start: 0.9259 (tp30) cc_final: 0.8273 (tp30) REVERT: YA 124 GLU cc_start: 0.9429 (mm-30) cc_final: 0.8951 (mm-30) REVERT: i 8 ASP cc_start: 0.9664 (m-30) cc_final: 0.9436 (m-30) REVERT: i 10 GLU cc_start: 0.9651 (mm-30) cc_final: 0.9357 (mm-30) REVERT: i 27 LYS cc_start: 0.9316 (tttt) cc_final: 0.8975 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9645 (mt-10) cc_final: 0.8914 (tp30) REVERT: ZA 124 GLU cc_start: 0.9517 (mm-30) cc_final: 0.8512 (mm-30) REVERT: j 6 GLU cc_start: 0.9100 (tp30) cc_final: 0.8580 (tp30) REVERT: j 8 ASP cc_start: 0.9654 (m-30) cc_final: 0.9438 (m-30) REVERT: j 10 GLU cc_start: 0.9577 (mm-30) cc_final: 0.9311 (mm-30) REVERT: j 20 GLU cc_start: 0.9299 (tm-30) cc_final: 0.9013 (tm-30) REVERT: j 24 GLU cc_start: 0.9225 (tm-30) cc_final: 0.8604 (tm-30) REVERT: j 27 LYS cc_start: 0.9384 (tttt) cc_final: 0.9134 (ptmm) REVERT: aA 117 LYS cc_start: 0.9757 (mmmm) cc_final: 0.9334 (mmmm) REVERT: aA 120 GLU cc_start: 0.9696 (mt-10) cc_final: 0.9173 (mt-10) REVERT: aA 124 GLU cc_start: 0.8631 (pp20) cc_final: 0.8063 (pp20) REVERT: aA 125 ILE cc_start: 0.9480 (mm) cc_final: 0.9244 (mm) REVERT: k 6 GLU cc_start: 0.9306 (tp30) cc_final: 0.8611 (tp30) REVERT: k 10 GLU cc_start: 0.9611 (mm-30) cc_final: 0.9285 (mm-30) REVERT: k 24 GLU cc_start: 0.9202 (tm-30) cc_final: 0.8736 (tm-30) REVERT: bA 106 GLU cc_start: 0.9534 (tp30) cc_final: 0.9161 (tp30) REVERT: bA 110 GLU cc_start: 0.9602 (tp30) cc_final: 0.9240 (tp30) REVERT: bA 120 GLU cc_start: 0.9594 (mt-10) cc_final: 0.8939 (mt-10) REVERT: bA 124 GLU cc_start: 0.8960 (pp20) cc_final: 0.8428 (pp20) REVERT: bA 125 ILE cc_start: 0.9604 (tp) cc_final: 0.9222 (pt) REVERT: bA 127 LYS cc_start: 0.9435 (tppp) cc_final: 0.9082 (tppt) REVERT: l 6 GLU cc_start: 0.9253 (tp30) cc_final: 0.8552 (tp30) REVERT: l 10 GLU cc_start: 0.9553 (mm-30) cc_final: 0.9104 (mm-30) REVERT: cA 106 GLU cc_start: 0.9593 (tp30) cc_final: 0.9348 (tp30) REVERT: cA 117 LYS cc_start: 0.9784 (mttt) cc_final: 0.9394 (mmmm) REVERT: cA 119 LEU cc_start: 0.9442 (mt) cc_final: 0.9183 (mt) REVERT: cA 120 GLU cc_start: 0.9502 (mt-10) cc_final: 0.9192 (pt0) REVERT: cA 125 ILE cc_start: 0.9441 (mm) cc_final: 0.9217 (pt) REVERT: cA 127 LYS cc_start: 0.9563 (tttp) cc_final: 0.9321 (tppt) REVERT: m 6 GLU cc_start: 0.9298 (tp30) cc_final: 0.8885 (tp30) REVERT: m 8 ASP cc_start: 0.9641 (m-30) cc_final: 0.9407 (m-30) REVERT: m 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.9363 (mm-30) REVERT: m 19 LEU cc_start: 0.9493 (mm) cc_final: 0.9128 (mm) REVERT: m 20 GLU cc_start: 0.9295 (tm-30) cc_final: 0.8904 (tm-30) REVERT: m 24 GLU cc_start: 0.9225 (tm-30) cc_final: 0.8543 (tm-30) REVERT: m 27 LYS cc_start: 0.9395 (tttt) cc_final: 0.9153 (ptmm) REVERT: dA 106 GLU cc_start: 0.9429 (tp30) cc_final: 0.9138 (tp30) REVERT: dA 110 GLU cc_start: 0.9572 (tt0) cc_final: 0.8862 (tp30) REVERT: dA 117 LYS cc_start: 0.9748 (mttt) cc_final: 0.9445 (mmmm) REVERT: n 6 GLU cc_start: 0.9254 (tp30) cc_final: 0.8528 (tp30) REVERT: n 8 ASP cc_start: 0.9650 (m-30) cc_final: 0.9400 (m-30) REVERT: n 10 GLU cc_start: 0.9601 (mm-30) cc_final: 0.9005 (mm-30) REVERT: n 20 GLU cc_start: 0.9324 (tm-30) cc_final: 0.9075 (tm-30) REVERT: eA 110 GLU cc_start: 0.9672 (tt0) cc_final: 0.8949 (tp30) REVERT: eA 120 GLU cc_start: 0.9635 (mt-10) cc_final: 0.9217 (mt-10) REVERT: eA 124 GLU cc_start: 0.8884 (pp20) cc_final: 0.8478 (pp20) REVERT: o 6 GLU cc_start: 0.9310 (tp30) cc_final: 0.8662 (tp30) REVERT: o 8 ASP cc_start: 0.9732 (m-30) cc_final: 0.9487 (m-30) REVERT: o 10 GLU cc_start: 0.9589 (mm-30) cc_final: 0.9193 (mm-30) REVERT: o 13 LYS cc_start: 0.9743 (mttt) cc_final: 0.9521 (mtpp) REVERT: o 24 GLU cc_start: 0.9226 (tm-30) cc_final: 0.8563 (tm-30) REVERT: o 27 LYS cc_start: 0.9279 (tttt) cc_final: 0.9022 (ptmm) REVERT: fA 117 LYS cc_start: 0.9770 (mttt) cc_final: 0.9419 (mmmm) REVERT: fA 120 GLU cc_start: 0.9628 (mt-10) cc_final: 0.8979 (mt-10) REVERT: fA 124 GLU cc_start: 0.9525 (mm-30) cc_final: 0.9251 (mm-30) REVERT: p 6 GLU cc_start: 0.9265 (tp30) cc_final: 0.8839 (tp30) REVERT: p 24 GLU cc_start: 0.9258 (tm-30) cc_final: 0.9007 (tm-30) REVERT: p 27 LYS cc_start: 0.9449 (tttt) cc_final: 0.9180 (ptmm) REVERT: gA 106 GLU cc_start: 0.9481 (tp30) cc_final: 0.9244 (tp30) REVERT: gA 110 GLU cc_start: 0.9534 (tt0) cc_final: 0.8971 (tp30) REVERT: gA 119 LEU cc_start: 0.9448 (mt) cc_final: 0.9098 (mt) REVERT: gA 120 GLU cc_start: 0.9678 (mt-10) cc_final: 0.9192 (mt-10) REVERT: q 6 GLU cc_start: 0.9181 (tp30) cc_final: 0.8866 (tp30) REVERT: q 8 ASP cc_start: 0.9670 (m-30) cc_final: 0.9416 (m-30) REVERT: q 24 GLU cc_start: 0.9126 (tm-30) cc_final: 0.8756 (tm-30) REVERT: q 27 LYS cc_start: 0.9283 (tttt) cc_final: 0.8944 (ptmm) REVERT: hA 106 GLU cc_start: 0.9477 (tp30) cc_final: 0.9116 (tp30) REVERT: hA 110 GLU cc_start: 0.9616 (tt0) cc_final: 0.8964 (tp30) REVERT: hA 117 LYS cc_start: 0.9780 (mttt) cc_final: 0.9319 (mmmm) REVERT: hA 120 GLU cc_start: 0.9522 (mt-10) cc_final: 0.8955 (pt0) REVERT: hA 124 GLU cc_start: 0.8912 (pp20) cc_final: 0.8249 (pp20) REVERT: hA 125 ILE cc_start: 0.9403 (mm) cc_final: 0.9134 (mm) REVERT: r 6 GLU cc_start: 0.9452 (mm-30) cc_final: 0.9184 (mm-30) REVERT: r 13 LYS cc_start: 0.9732 (mttt) cc_final: 0.9440 (mtpp) REVERT: r 15 TYR cc_start: 0.9587 (t80) cc_final: 0.9347 (t80) REVERT: iA 110 GLU cc_start: 0.9432 (tp30) cc_final: 0.9156 (tp30) REVERT: iA 120 GLU cc_start: 0.9563 (mt-10) cc_final: 0.9009 (mt-10) REVERT: iA 124 GLU cc_start: 0.8675 (pp20) cc_final: 0.8181 (pp20) REVERT: iA 125 ILE cc_start: 0.9511 (mm) cc_final: 0.9286 (mm) REVERT: s 6 GLU cc_start: 0.9312 (tp30) cc_final: 0.8709 (tp30) REVERT: s 10 GLU cc_start: 0.9548 (mm-30) cc_final: 0.9233 (mm-30) REVERT: s 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9091 (tm-30) REVERT: s 24 GLU cc_start: 0.9211 (tm-30) cc_final: 0.8508 (tm-30) REVERT: jA 106 GLU cc_start: 0.9467 (tp30) cc_final: 0.9208 (tp30) REVERT: jA 120 GLU cc_start: 0.9663 (mt-10) cc_final: 0.9205 (pt0) REVERT: jA 125 ILE cc_start: 0.9533 (mm) cc_final: 0.9249 (mm) REVERT: t 6 GLU cc_start: 0.9214 (tp30) cc_final: 0.8653 (tp30) REVERT: t 8 ASP cc_start: 0.9609 (m-30) cc_final: 0.9371 (m-30) REVERT: t 10 GLU cc_start: 0.9540 (mm-30) cc_final: 0.9145 (mm-30) REVERT: t 13 LYS cc_start: 0.9680 (mtpp) cc_final: 0.9460 (mtpp) REVERT: kA 106 GLU cc_start: 0.9472 (tp30) cc_final: 0.9197 (tp30) REVERT: kA 117 LYS cc_start: 0.9802 (mmmm) cc_final: 0.9549 (mtpp) REVERT: kA 120 GLU cc_start: 0.9565 (mt-10) cc_final: 0.8909 (mt-10) REVERT: kA 124 GLU cc_start: 0.9493 (mm-30) cc_final: 0.9266 (mm-30) REVERT: u 6 GLU cc_start: 0.9163 (tp30) cc_final: 0.8437 (tp30) REVERT: u 8 ASP cc_start: 0.9715 (m-30) cc_final: 0.9438 (m-30) REVERT: u 10 GLU cc_start: 0.9504 (mm-30) cc_final: 0.9045 (mm-30) REVERT: u 13 LYS cc_start: 0.9757 (mtpp) cc_final: 0.9374 (mtpp) REVERT: u 15 TYR cc_start: 0.9579 (t80) cc_final: 0.9313 (t80) REVERT: u 19 LEU cc_start: 0.9382 (mm) cc_final: 0.9078 (mm) REVERT: u 20 GLU cc_start: 0.9247 (tm-30) cc_final: 0.8936 (tm-30) REVERT: lA 106 GLU cc_start: 0.9190 (pm20) cc_final: 0.8908 (pm20) REVERT: lA 110 GLU cc_start: 0.9611 (tt0) cc_final: 0.9071 (tp30) REVERT: lA 120 GLU cc_start: 0.9650 (mt-10) cc_final: 0.9008 (mt-10) REVERT: lA 127 LYS cc_start: 0.9498 (tppp) cc_final: 0.9247 (tppp) REVERT: v 6 GLU cc_start: 0.9361 (tp30) cc_final: 0.8697 (tp30) REVERT: v 10 GLU cc_start: 0.9666 (mm-30) cc_final: 0.9098 (mm-30) REVERT: v 13 LYS cc_start: 0.9802 (mttt) cc_final: 0.9522 (mtpp) REVERT: v 24 GLU cc_start: 0.9183 (tm-30) cc_final: 0.8848 (tm-30) REVERT: mA 106 GLU cc_start: 0.9589 (tp30) cc_final: 0.9325 (tp30) REVERT: w 8 ASP cc_start: 0.9751 (m-30) cc_final: 0.9516 (m-30) REVERT: w 24 GLU cc_start: 0.9578 (tp30) cc_final: 0.9044 (tp30) REVERT: nA 110 GLU cc_start: 0.9556 (mt-10) cc_final: 0.9296 (tp30) REVERT: nA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9470 (mmmm) REVERT: nA 120 GLU cc_start: 0.9565 (mt-10) cc_final: 0.9083 (mt-10) REVERT: nA 127 LYS cc_start: 0.9397 (tppp) cc_final: 0.9110 (mptt) REVERT: x 10 GLU cc_start: 0.9708 (mm-30) cc_final: 0.9415 (mm-30) REVERT: x 20 GLU cc_start: 0.9305 (tm-30) cc_final: 0.9073 (tm-30) REVERT: x 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.8817 (tm-30) REVERT: x 27 LYS cc_start: 0.9367 (tttt) cc_final: 0.9031 (ptmm) REVERT: oA 106 GLU cc_start: 0.9558 (tp30) cc_final: 0.9285 (tp30) REVERT: oA 110 GLU cc_start: 0.9434 (tt0) cc_final: 0.8962 (tp30) REVERT: oA 124 GLU cc_start: 0.8966 (pp20) cc_final: 0.8708 (pp20) REVERT: oA 125 ILE cc_start: 0.9545 (mm) cc_final: 0.9273 (mm) REVERT: oA 127 LYS cc_start: 0.9195 (tppt) cc_final: 0.8900 (tppt) REVERT: y 8 ASP cc_start: 0.9706 (m-30) cc_final: 0.9489 (m-30) REVERT: y 10 GLU cc_start: 0.9669 (mm-30) cc_final: 0.9448 (mm-30) REVERT: y 24 GLU cc_start: 0.9466 (tm-30) cc_final: 0.9052 (tm-30) REVERT: pA 110 GLU cc_start: 0.9600 (tp30) cc_final: 0.9267 (tp30) REVERT: pA 117 LYS cc_start: 0.9806 (mttt) cc_final: 0.9429 (mmmm) REVERT: pA 120 GLU cc_start: 0.9687 (mt-10) cc_final: 0.9274 (pt0) REVERT: pA 127 LYS cc_start: 0.9451 (tppp) cc_final: 0.9153 (mmtt) REVERT: z 6 GLU cc_start: 0.9550 (mm-30) cc_final: 0.8489 (mm-30) REVERT: z 10 GLU cc_start: 0.9672 (mm-30) cc_final: 0.9062 (mm-30) REVERT: qA 110 GLU cc_start: 0.9468 (tt0) cc_final: 0.8941 (tp30) REVERT: qA 120 GLU cc_start: 0.9378 (mt-10) cc_final: 0.9011 (pt0) REVERT: qA 125 ILE cc_start: 0.9630 (mm) cc_final: 0.9391 (mm) REVERT: 1 6 GLU cc_start: 0.9303 (tp30) cc_final: 0.9053 (tp30) REVERT: 1 8 ASP cc_start: 0.9767 (m-30) cc_final: 0.9529 (m-30) REVERT: 1 10 GLU cc_start: 0.9587 (mm-30) cc_final: 0.9332 (mm-30) REVERT: 1 24 GLU cc_start: 0.9613 (tp30) cc_final: 0.9005 (tm-30) REVERT: 1 27 LYS cc_start: 0.9455 (tttt) cc_final: 0.9089 (ptmm) REVERT: rA 110 GLU cc_start: 0.9647 (tp30) cc_final: 0.9247 (tp30) REVERT: rA 120 GLU cc_start: 0.9683 (mt-10) cc_final: 0.9308 (tp30) REVERT: rA 127 LYS cc_start: 0.9534 (tppp) cc_final: 0.9152 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1287 average time/residue: 0.3662 time to fit residues: 724.5703 Evaluate side-chains 1110 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1110 time to evaluate : 2.707 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 72 optimal weight: 5.9990 chunk 198 optimal weight: 6.9990 chunk 77 optimal weight: 3.9990 chunk 57 optimal weight: 0.9990 chunk 100 optimal weight: 9.9990 chunk 62 optimal weight: 2.9990 chunk 70 optimal weight: 5.9990 chunk 88 optimal weight: 5.9990 chunk 186 optimal weight: 7.9990 chunk 39 optimal weight: 0.6980 chunk 15 optimal weight: 3.9990 overall best weight: 2.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: kA 101 GLN Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3085 r_free = 0.3085 target = 0.050784 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 37)----------------| | r_work = 0.2747 r_free = 0.2747 target = 0.036038 restraints weight = 105704.333| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2798 r_free = 0.2798 target = 0.037690 restraints weight = 60501.704| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 22)----------------| | r_work = 0.2830 r_free = 0.2830 target = 0.038796 restraints weight = 41786.451| |-----------------------------------------------------------------------------| r_work (final): 0.2807 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8789 moved from start: 0.5159 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.039 23956 Z= 0.144 Angle : 0.555 8.524 32118 Z= 0.310 Chirality : 0.035 0.150 3922 Planarity : 0.002 0.017 4028 Dihedral : 5.323 55.072 3180 Min Nonbonded Distance : 2.360 Molprobity Statistics. All-atom Clashscore : 9.71 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.38 % Favored : 99.62 % Rotamer: Outliers : 0.00 % Allowed : 0.45 % Favored : 99.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.64 (0.13), residues: 2862 helix: 3.01 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.014 0.001 HIS 2 122 TYR 0.040 0.002 TYR e 15 Details of bonding type rmsd hydrogen bonds : bond 0.03407 ( 2540) hydrogen bonds : angle 3.86728 ( 7620) covalent geometry : bond 0.00327 (23956) covalent geometry : angle 0.55459 (32118) ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1290 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1290 time to evaluate : 2.995 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: A 6 GLU cc_start: 0.9274 (tp30) cc_final: 0.8278 (tp30) REVERT: A 10 GLU cc_start: 0.9538 (mm-30) cc_final: 0.8667 (mm-30) REVERT: A 24 GLU cc_start: 0.9142 (tm-30) cc_final: 0.8645 (tm-30) REVERT: A 27 LYS cc_start: 0.9187 (tttt) cc_final: 0.8840 (ptmm) REVERT: 0 117 LYS cc_start: 0.9787 (mttt) cc_final: 0.9555 (mmmm) REVERT: 0 120 GLU cc_start: 0.9556 (mt-10) cc_final: 0.8975 (mt-10) REVERT: 0 124 GLU cc_start: 0.8618 (pp20) cc_final: 0.8194 (pp20) REVERT: 0 125 ILE cc_start: 0.9513 (mm) cc_final: 0.9266 (mm) REVERT: B 6 GLU cc_start: 0.9174 (tp30) cc_final: 0.8405 (tp30) REVERT: B 8 ASP cc_start: 0.9652 (m-30) cc_final: 0.9434 (m-30) REVERT: B 10 GLU cc_start: 0.9536 (mm-30) cc_final: 0.9072 (mm-30) REVERT: B 13 LYS cc_start: 0.9753 (mtpt) cc_final: 0.9428 (mtpp) REVERT: B 20 GLU cc_start: 0.9233 (tm-30) cc_final: 0.8911 (tm-30) REVERT: B 24 GLU cc_start: 0.9089 (tm-30) cc_final: 0.8545 (tm-30) REVERT: B 27 LYS cc_start: 0.9294 (tttt) cc_final: 0.9000 (ptmm) REVERT: 2 110 GLU cc_start: 0.9571 (tt0) cc_final: 0.8859 (tp30) REVERT: 2 117 LYS cc_start: 0.9775 (mttt) cc_final: 0.9367 (mmmm) REVERT: 2 120 GLU cc_start: 0.9578 (mt-10) cc_final: 0.9182 (mt-10) REVERT: C 6 GLU cc_start: 0.9146 (tp30) cc_final: 0.8317 (tp30) REVERT: C 10 GLU cc_start: 0.9562 (mm-30) cc_final: 0.8913 (mm-30) REVERT: C 24 GLU cc_start: 0.9192 (tm-30) cc_final: 0.8591 (tm-30) REVERT: 3 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9453 (mmmm) REVERT: 3 120 GLU cc_start: 0.9458 (mt-10) cc_final: 0.9058 (pt0) REVERT: 3 125 ILE cc_start: 0.9603 (tp) cc_final: 0.9378 (pt) REVERT: D 6 GLU cc_start: 0.8980 (tp30) cc_final: 0.8508 (tp30) REVERT: D 24 GLU cc_start: 0.9305 (tm-30) cc_final: 0.8827 (tm-30) REVERT: D 27 LYS cc_start: 0.9284 (tttt) cc_final: 0.9025 (ptmm) REVERT: 4 110 GLU cc_start: 0.9491 (tt0) cc_final: 0.8977 (tp30) REVERT: 4 120 GLU cc_start: 0.9621 (mt-10) cc_final: 0.9196 (mt-10) REVERT: 4 124 GLU cc_start: 0.8736 (pp20) cc_final: 0.8212 (pp20) REVERT: 4 125 ILE cc_start: 0.9493 (mm) cc_final: 0.9088 (mm) REVERT: E 6 GLU cc_start: 0.9280 (tp30) cc_final: 0.8944 (mm-30) REVERT: E 8 ASP cc_start: 0.9666 (m-30) cc_final: 0.9402 (m-30) REVERT: E 15 TYR cc_start: 0.9530 (t80) cc_final: 0.9098 (t80) REVERT: E 24 GLU cc_start: 0.9195 (tm-30) cc_final: 0.8730 (tm-30) REVERT: E 27 LYS cc_start: 0.9320 (tttt) cc_final: 0.9044 (ptmm) REVERT: 5 106 GLU cc_start: 0.9368 (tp30) cc_final: 0.9020 (tp30) REVERT: 5 117 LYS cc_start: 0.9829 (mttt) cc_final: 0.9374 (mmmm) REVERT: 5 120 GLU cc_start: 0.9564 (mt-10) cc_final: 0.9226 (pt0) REVERT: F 6 GLU cc_start: 0.9096 (tp30) cc_final: 0.8438 (tp30) REVERT: F 10 GLU cc_start: 0.9523 (mm-30) cc_final: 0.9211 (mm-30) REVERT: 6 106 GLU cc_start: 0.9310 (tp30) cc_final: 0.9069 (tp30) REVERT: 6 110 GLU cc_start: 0.9609 (tt0) cc_final: 0.8954 (tp30) REVERT: 6 117 LYS cc_start: 0.9721 (mmmm) cc_final: 0.9017 (mmmm) REVERT: 6 120 GLU cc_start: 0.9577 (mt-10) cc_final: 0.8974 (mt-10) REVERT: G 6 GLU cc_start: 0.9147 (tp30) cc_final: 0.8682 (tp30) REVERT: G 10 GLU cc_start: 0.9610 (mm-30) cc_final: 0.9227 (mm-30) REVERT: G 13 LYS cc_start: 0.9746 (mttt) cc_final: 0.9427 (mtpp) REVERT: G 24 GLU cc_start: 0.8801 (tm-30) cc_final: 0.8430 (tm-30) REVERT: 7 110 GLU cc_start: 0.9328 (tp30) cc_final: 0.9091 (tp30) REVERT: 7 125 ILE cc_start: 0.9485 (mm) cc_final: 0.9096 (pt) REVERT: H 8 ASP cc_start: 0.9644 (m-30) cc_final: 0.9411 (m-30) REVERT: H 10 GLU cc_start: 0.9542 (mm-30) cc_final: 0.8830 (mm-30) REVERT: H 13 LYS cc_start: 0.9773 (mttt) cc_final: 0.9374 (mtmm) REVERT: 8 117 LYS cc_start: 0.9823 (mmmm) cc_final: 0.9386 (mmmm) REVERT: 8 120 GLU cc_start: 0.9629 (mt-10) cc_final: 0.9165 (pt0) REVERT: 8 124 GLU cc_start: 0.8804 (pp20) cc_final: 0.8211 (pp20) REVERT: 8 125 ILE cc_start: 0.9531 (mm) cc_final: 0.9324 (mm) REVERT: I 6 GLU cc_start: 0.9228 (tp30) cc_final: 0.8562 (tp30) REVERT: I 10 GLU cc_start: 0.9581 (mm-30) cc_final: 0.9165 (mm-30) REVERT: I 13 LYS cc_start: 0.9775 (mttt) cc_final: 0.9495 (mtpp) REVERT: 9 106 GLU cc_start: 0.9395 (mm-30) cc_final: 0.9086 (tp30) REVERT: 9 110 GLU cc_start: 0.9551 (tt0) cc_final: 0.8960 (tp30) REVERT: 9 117 LYS cc_start: 0.9779 (mttt) cc_final: 0.9437 (mmmm) REVERT: 9 119 LEU cc_start: 0.9545 (mt) cc_final: 0.9285 (mt) REVERT: 9 120 GLU cc_start: 0.9390 (mt-10) cc_final: 0.8781 (mt-10) REVERT: 9 124 GLU cc_start: 0.9377 (mm-30) cc_final: 0.9091 (mm-30) REVERT: J 6 GLU cc_start: 0.8978 (tp30) cc_final: 0.8463 (tp30) REVERT: AA 110 GLU cc_start: 0.9248 (tp30) cc_final: 0.8790 (tm-30) REVERT: AA 111 ILE cc_start: 0.9585 (pt) cc_final: 0.9207 (pt) REVERT: AA 120 GLU cc_start: 0.9527 (mt-10) cc_final: 0.9104 (pt0) REVERT: AA 125 ILE cc_start: 0.9503 (mm) cc_final: 0.9190 (pt) REVERT: AA 127 LYS cc_start: 0.9417 (tppp) cc_final: 0.9157 (tppp) REVERT: K 6 GLU cc_start: 0.9156 (tp30) cc_final: 0.8164 (tp30) REVERT: K 8 ASP cc_start: 0.9554 (m-30) cc_final: 0.9341 (m-30) REVERT: K 10 GLU cc_start: 0.9558 (mm-30) cc_final: 0.9027 (mm-30) REVERT: K 19 LEU cc_start: 0.9459 (mm) cc_final: 0.9228 (mm) REVERT: K 20 GLU cc_start: 0.9198 (tm-30) cc_final: 0.8809 (tm-30) REVERT: K 27 LYS cc_start: 0.9273 (tttt) cc_final: 0.9028 (ttpt) REVERT: BA 106 GLU cc_start: 0.9388 (tp30) cc_final: 0.9164 (tp30) REVERT: BA 110 GLU cc_start: 0.9412 (tp30) cc_final: 0.9180 (tp30) REVERT: BA 117 LYS cc_start: 0.9803 (mmmm) cc_final: 0.9328 (mmmm) REVERT: BA 120 GLU cc_start: 0.9606 (mt-10) cc_final: 0.9155 (pt0) REVERT: BA 124 GLU cc_start: 0.8674 (pp20) cc_final: 0.8296 (pp20) REVERT: BA 125 ILE cc_start: 0.9457 (mm) cc_final: 0.9211 (mm) REVERT: L 6 GLU cc_start: 0.9081 (tp30) cc_final: 0.8514 (tp30) REVERT: L 10 GLU cc_start: 0.9433 (mm-30) cc_final: 0.9181 (mm-30) REVERT: CA 120 GLU cc_start: 0.9606 (mt-10) cc_final: 0.9122 (mp0) REVERT: CA 124 GLU cc_start: 0.8917 (pp20) cc_final: 0.8632 (pp20) REVERT: CA 125 ILE cc_start: 0.9603 (tp) cc_final: 0.9306 (pt) REVERT: M 6 GLU cc_start: 0.9126 (tp30) cc_final: 0.8484 (tp30) REVERT: M 10 GLU cc_start: 0.9527 (mm-30) cc_final: 0.9063 (mm-30) REVERT: M 13 LYS cc_start: 0.9755 (mttt) cc_final: 0.9464 (mtpp) REVERT: M 15 TYR cc_start: 0.9488 (t80) cc_final: 0.9140 (t80) REVERT: M 24 GLU cc_start: 0.9202 (tm-30) cc_final: 0.8605 (tm-30) REVERT: M 27 LYS cc_start: 0.9301 (tttt) cc_final: 0.9097 (ptmm) REVERT: DA 110 GLU cc_start: 0.9402 (tp30) cc_final: 0.9146 (tp30) REVERT: DA 127 LYS cc_start: 0.9482 (tppp) cc_final: 0.9207 (tppp) REVERT: N 6 GLU cc_start: 0.9140 (tp30) cc_final: 0.8418 (tp30) REVERT: N 10 GLU cc_start: 0.9509 (mm-30) cc_final: 0.8957 (mm-30) REVERT: N 24 GLU cc_start: 0.9013 (tm-30) cc_final: 0.8714 (tm-30) REVERT: N 27 LYS cc_start: 0.9340 (tttt) cc_final: 0.9074 (ptmm) REVERT: EA 110 GLU cc_start: 0.9604 (tt0) cc_final: 0.8957 (tp30) REVERT: EA 113 LYS cc_start: 0.9655 (mtpt) cc_final: 0.9248 (mtpp) REVERT: EA 117 LYS cc_start: 0.9756 (mttt) cc_final: 0.9443 (mmmm) REVERT: EA 120 GLU cc_start: 0.9535 (mt-10) cc_final: 0.9187 (mt-10) REVERT: EA 124 GLU cc_start: 0.8685 (pp20) cc_final: 0.8405 (pp20) REVERT: EA 125 ILE cc_start: 0.9501 (mm) cc_final: 0.9238 (mm) REVERT: O 6 GLU cc_start: 0.9194 (tp30) cc_final: 0.8454 (tp30) REVERT: O 10 GLU cc_start: 0.9553 (mm-30) cc_final: 0.9070 (mm-30) REVERT: O 20 GLU cc_start: 0.9173 (tm-30) cc_final: 0.8966 (tm-30) REVERT: O 24 GLU cc_start: 0.9168 (tm-30) cc_final: 0.8808 (tm-30) REVERT: O 25 ILE cc_start: 0.9220 (mt) cc_final: 0.9013 (mt) REVERT: O 29 GLN cc_start: 0.8755 (mt0) cc_final: 0.8482 (tp-100) REVERT: FA 106 GLU cc_start: 0.9407 (mm-30) cc_final: 0.9136 (tp30) REVERT: FA 120 GLU cc_start: 0.9489 (mt-10) cc_final: 0.9269 (tp30) REVERT: FA 125 ILE cc_start: 0.9621 (tp) cc_final: 0.9291 (pt) REVERT: P 6 GLU cc_start: 0.9511 (mm-30) cc_final: 0.9110 (mm-30) REVERT: P 24 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8592 (tm-30) REVERT: P 27 LYS cc_start: 0.9350 (tttt) cc_final: 0.9119 (ptmm) REVERT: GA 106 GLU cc_start: 0.9115 (tm-30) cc_final: 0.8718 (tm-30) REVERT: GA 110 GLU cc_start: 0.9576 (tt0) cc_final: 0.8989 (tp30) REVERT: GA 120 GLU cc_start: 0.9523 (mt-10) cc_final: 0.9093 (mt-10) REVERT: GA 124 GLU cc_start: 0.8504 (pp20) cc_final: 0.8102 (pp20) REVERT: GA 125 ILE cc_start: 0.9543 (mm) cc_final: 0.9281 (mm) REVERT: Q 6 GLU cc_start: 0.9156 (tp30) cc_final: 0.8426 (tp30) REVERT: Q 8 ASP cc_start: 0.9582 (m-30) cc_final: 0.9367 (m-30) REVERT: Q 10 GLU cc_start: 0.9502 (mm-30) cc_final: 0.8785 (mm-30) REVERT: Q 13 LYS cc_start: 0.9757 (mttt) cc_final: 0.9412 (mtmm) REVERT: Q 20 GLU cc_start: 0.9186 (tm-30) cc_final: 0.8887 (tm-30) REVERT: Q 24 GLU cc_start: 0.9205 (tm-30) cc_final: 0.8713 (tm-30) REVERT: Q 27 LYS cc_start: 0.9286 (tttt) cc_final: 0.8997 (ptmm) REVERT: HA 106 GLU cc_start: 0.9444 (tp30) cc_final: 0.9039 (tp30) REVERT: HA 110 GLU cc_start: 0.9559 (tt0) cc_final: 0.9049 (tp30) REVERT: HA 120 GLU cc_start: 0.9618 (mt-10) cc_final: 0.9238 (pt0) REVERT: R 6 GLU cc_start: 0.9291 (tp30) cc_final: 0.9073 (mm-30) REVERT: R 10 GLU cc_start: 0.9582 (mm-30) cc_final: 0.9233 (mm-30) REVERT: R 20 GLU cc_start: 0.9166 (tm-30) cc_final: 0.8806 (tm-30) REVERT: R 24 GLU cc_start: 0.9155 (tm-30) cc_final: 0.8741 (tm-30) REVERT: R 27 LYS cc_start: 0.9234 (tttt) cc_final: 0.9022 (ptmm) REVERT: IA 117 LYS cc_start: 0.9808 (mttt) cc_final: 0.9428 (mmmm) REVERT: IA 120 GLU cc_start: 0.9614 (mt-10) cc_final: 0.9037 (pt0) REVERT: IA 124 GLU cc_start: 0.9030 (pp20) cc_final: 0.8716 (pp20) REVERT: S 6 GLU cc_start: 0.9209 (tp30) cc_final: 0.8773 (tp30) REVERT: S 8 ASP cc_start: 0.9625 (m-30) cc_final: 0.9386 (m-30) REVERT: S 10 GLU cc_start: 0.9532 (mm-30) cc_final: 0.9117 (mm-30) REVERT: S 13 LYS cc_start: 0.9759 (mttt) cc_final: 0.9513 (mtpp) REVERT: S 20 GLU cc_start: 0.9081 (tm-30) cc_final: 0.8730 (tm-30) REVERT: JA 106 GLU cc_start: 0.9367 (tp30) cc_final: 0.9094 (tp30) REVERT: JA 110 GLU cc_start: 0.9500 (tt0) cc_final: 0.8947 (tp30) REVERT: JA 117 LYS cc_start: 0.9782 (mmmm) cc_final: 0.9300 (mmmm) REVERT: JA 120 GLU cc_start: 0.9566 (mt-10) cc_final: 0.9029 (mt-10) REVERT: JA 124 GLU cc_start: 0.8846 (pp20) cc_final: 0.8190 (pp20) REVERT: JA 125 ILE cc_start: 0.9578 (mm) cc_final: 0.9284 (mm) REVERT: T 6 GLU cc_start: 0.9028 (tp30) cc_final: 0.8643 (tp30) REVERT: T 20 GLU cc_start: 0.9079 (tm-30) cc_final: 0.8737 (tm-30) REVERT: KA 103 LYS cc_start: 0.9296 (mtpp) cc_final: 0.8786 (mtmm) REVERT: KA 106 GLU cc_start: 0.9432 (tp30) cc_final: 0.9103 (tp30) REVERT: KA 110 GLU cc_start: 0.9382 (tp30) cc_final: 0.9120 (tp30) REVERT: KA 117 LYS cc_start: 0.9801 (mttt) cc_final: 0.9379 (mmmm) REVERT: KA 120 GLU cc_start: 0.9544 (mt-10) cc_final: 0.9073 (mt-10) REVERT: KA 124 GLU cc_start: 0.9316 (tm-30) cc_final: 0.8912 (tm-30) REVERT: KA 125 ILE cc_start: 0.9660 (mm) cc_final: 0.9430 (mm) REVERT: U 20 GLU cc_start: 0.9210 (tm-30) cc_final: 0.8924 (tm-30) REVERT: U 24 GLU cc_start: 0.9127 (tm-30) cc_final: 0.8604 (tm-30) REVERT: LA 106 GLU cc_start: 0.9521 (tp30) cc_final: 0.9299 (tp30) REVERT: LA 124 GLU cc_start: 0.9394 (mm-30) cc_final: 0.9052 (mm-30) REVERT: V 6 GLU cc_start: 0.9178 (tp30) cc_final: 0.8711 (tp30) REVERT: V 8 ASP cc_start: 0.9586 (m-30) cc_final: 0.9368 (m-30) REVERT: V 20 GLU cc_start: 0.9245 (tm-30) cc_final: 0.8937 (tm-30) REVERT: V 27 LYS cc_start: 0.9221 (tttt) cc_final: 0.8958 (ttmt) REVERT: MA 120 GLU cc_start: 0.9523 (mt-10) cc_final: 0.9159 (mt-10) REVERT: W 8 ASP cc_start: 0.9607 (m-30) cc_final: 0.9376 (m-30) REVERT: NA 106 GLU cc_start: 0.9397 (tp30) cc_final: 0.9125 (tp30) REVERT: NA 117 LYS cc_start: 0.9833 (mttt) cc_final: 0.9602 (mmmm) REVERT: NA 120 GLU cc_start: 0.9660 (mt-10) cc_final: 0.9231 (mt-10) REVERT: OA 106 GLU cc_start: 0.9165 (pm20) cc_final: 0.8946 (pm20) REVERT: OA 110 GLU cc_start: 0.9597 (tt0) cc_final: 0.9088 (tp30) REVERT: OA 117 LYS cc_start: 0.9724 (mmmm) cc_final: 0.9410 (mmmm) REVERT: OA 120 GLU cc_start: 0.9463 (mt-10) cc_final: 0.8901 (mt-10) REVERT: OA 124 GLU cc_start: 0.9056 (pp20) cc_final: 0.8814 (pp20) REVERT: OA 125 ILE cc_start: 0.9699 (tp) cc_final: 0.9381 (pt) REVERT: Y 6 GLU cc_start: 0.9166 (tp30) cc_final: 0.8588 (tp30) REVERT: Y 10 GLU cc_start: 0.9541 (mm-30) cc_final: 0.9215 (mm-30) REVERT: Y 20 GLU cc_start: 0.9213 (tm-30) cc_final: 0.8963 (tm-30) REVERT: Y 24 GLU cc_start: 0.9233 (tm-30) cc_final: 0.8848 (tm-30) REVERT: Y 27 LYS cc_start: 0.9283 (tttt) cc_final: 0.9056 (ptmm) REVERT: PA 120 GLU cc_start: 0.9489 (mt-10) cc_final: 0.9000 (mt-10) REVERT: PA 125 ILE cc_start: 0.9619 (tp) cc_final: 0.9377 (pt) REVERT: Z 6 GLU cc_start: 0.9061 (tp30) cc_final: 0.8697 (tp30) REVERT: Z 10 GLU cc_start: 0.9550 (mm-30) cc_final: 0.9347 (mm-30) REVERT: Z 24 GLU cc_start: 0.8989 (tm-30) cc_final: 0.8657 (tm-30) REVERT: QA 106 GLU cc_start: 0.9314 (tp30) cc_final: 0.8949 (tp30) REVERT: QA 110 GLU cc_start: 0.9451 (tt0) cc_final: 0.8795 (tp30) REVERT: QA 117 LYS cc_start: 0.9793 (mmmm) cc_final: 0.9320 (mmmm) REVERT: QA 120 GLU cc_start: 0.9590 (mt-10) cc_final: 0.9186 (pt0) REVERT: QA 127 LYS cc_start: 0.9140 (tppt) cc_final: 0.8862 (tppt) REVERT: a 6 GLU cc_start: 0.9266 (tp30) cc_final: 0.8450 (tp30) REVERT: a 8 ASP cc_start: 0.9545 (m-30) cc_final: 0.9329 (m-30) REVERT: a 10 GLU cc_start: 0.9522 (mm-30) cc_final: 0.8972 (mm-30) REVERT: a 20 GLU cc_start: 0.9162 (tm-30) cc_final: 0.8913 (tm-30) REVERT: a 24 GLU cc_start: 0.8974 (tm-30) cc_final: 0.8723 (tm-30) REVERT: a 27 LYS cc_start: 0.9233 (tttt) cc_final: 0.8889 (ptmm) REVERT: RA 106 GLU cc_start: 0.9390 (tp30) cc_final: 0.9165 (tp30) REVERT: RA 110 GLU cc_start: 0.9284 (tp30) cc_final: 0.8968 (tp30) REVERT: RA 117 LYS cc_start: 0.9801 (mttt) cc_final: 0.9427 (mmmm) REVERT: RA 120 GLU cc_start: 0.9582 (mt-10) cc_final: 0.9107 (mt-10) REVERT: b 6 GLU cc_start: 0.9165 (tp30) cc_final: 0.8813 (mm-30) REVERT: b 10 GLU cc_start: 0.9561 (mm-30) cc_final: 0.9170 (mm-30) REVERT: b 13 LYS cc_start: 0.9800 (mtpp) cc_final: 0.9387 (mtpp) REVERT: SA 120 GLU cc_start: 0.9147 (tp30) cc_final: 0.8775 (tp30) REVERT: c 6 GLU cc_start: 0.9106 (tp30) cc_final: 0.8298 (tp30) REVERT: c 8 ASP cc_start: 0.9590 (m-30) cc_final: 0.9385 (m-30) REVERT: c 10 GLU cc_start: 0.9540 (mm-30) cc_final: 0.8986 (mm-30) REVERT: c 24 GLU cc_start: 0.9147 (tm-30) cc_final: 0.8787 (tm-30) REVERT: TA 106 GLU cc_start: 0.9490 (tp30) cc_final: 0.9217 (tp30) REVERT: TA 110 GLU cc_start: 0.9409 (tt0) cc_final: 0.8955 (tp30) REVERT: TA 124 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9123 (tm-30) REVERT: TA 125 ILE cc_start: 0.9665 (mm) cc_final: 0.9452 (mm) REVERT: d 6 GLU cc_start: 0.9045 (tp30) cc_final: 0.8382 (tp30) REVERT: d 13 LYS cc_start: 0.9759 (mttt) cc_final: 0.9488 (mtmm) REVERT: d 24 GLU cc_start: 0.9572 (tp30) cc_final: 0.8773 (tm-30) REVERT: UA 106 GLU cc_start: 0.9356 (mm-30) cc_final: 0.9022 (tp30) REVERT: UA 110 GLU cc_start: 0.9556 (tt0) cc_final: 0.8826 (tp30) REVERT: UA 120 GLU cc_start: 0.9563 (mt-10) cc_final: 0.9121 (pt0) REVERT: e 6 GLU cc_start: 0.9281 (tp30) cc_final: 0.8650 (mm-30) REVERT: e 10 GLU cc_start: 0.9512 (mm-30) cc_final: 0.9094 (mm-30) REVERT: e 13 LYS cc_start: 0.9798 (mttt) cc_final: 0.9501 (mtpp) REVERT: VA 110 GLU cc_start: 0.9470 (tp30) cc_final: 0.9161 (tp30) REVERT: VA 120 GLU cc_start: 0.9623 (mt-10) cc_final: 0.8892 (mt-10) REVERT: VA 124 GLU cc_start: 0.9578 (mm-30) cc_final: 0.9375 (mm-30) REVERT: VA 127 LYS cc_start: 0.9460 (tppp) cc_final: 0.9204 (tppp) REVERT: f 10 GLU cc_start: 0.9524 (mm-30) cc_final: 0.9306 (mm-30) REVERT: f 20 GLU cc_start: 0.9280 (tm-30) cc_final: 0.8996 (tm-30) REVERT: WA 120 GLU cc_start: 0.9652 (mt-10) cc_final: 0.9129 (mt-10) REVERT: WA 124 GLU cc_start: 0.8813 (pp20) cc_final: 0.8069 (pp20) REVERT: WA 125 ILE cc_start: 0.9572 (mm) cc_final: 0.9208 (mm) REVERT: XA 106 GLU cc_start: 0.9354 (tp30) cc_final: 0.9048 (tp30) REVERT: XA 120 GLU cc_start: 0.9619 (mt-10) cc_final: 0.9127 (mt-10) REVERT: h 13 LYS cc_start: 0.9737 (mttt) cc_final: 0.9430 (mtpp) REVERT: h 24 GLU cc_start: 0.9126 (tm-30) cc_final: 0.8612 (tm-30) REVERT: h 27 LYS cc_start: 0.9351 (tttt) cc_final: 0.9115 (ptmm) REVERT: YA 103 LYS cc_start: 0.9149 (mttm) cc_final: 0.8800 (mtpp) REVERT: YA 110 GLU cc_start: 0.9576 (tt0) cc_final: 0.8939 (tp30) REVERT: i 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.9272 (mm-30) REVERT: i 27 LYS cc_start: 0.9361 (tttt) cc_final: 0.9015 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9641 (mt-10) cc_final: 0.8893 (tp30) REVERT: ZA 124 GLU cc_start: 0.9488 (mm-30) cc_final: 0.8454 (mm-30) REVERT: j 6 GLU cc_start: 0.8958 (tp30) cc_final: 0.8082 (tp30) REVERT: j 10 GLU cc_start: 0.9447 (mm-30) cc_final: 0.9022 (mm-30) REVERT: j 20 GLU cc_start: 0.9169 (tm-30) cc_final: 0.8941 (tm-30) REVERT: j 24 GLU cc_start: 0.9141 (tm-30) cc_final: 0.8500 (tm-30) REVERT: j 27 LYS cc_start: 0.9363 (tttt) cc_final: 0.9143 (ptmm) REVERT: aA 117 LYS cc_start: 0.9769 (mmmm) cc_final: 0.9327 (mmmm) REVERT: aA 120 GLU cc_start: 0.9667 (mt-10) cc_final: 0.9204 (mt-10) REVERT: aA 124 GLU cc_start: 0.8616 (pp20) cc_final: 0.8023 (pp20) REVERT: aA 125 ILE cc_start: 0.9493 (mm) cc_final: 0.9244 (mm) REVERT: k 6 GLU cc_start: 0.9166 (tp30) cc_final: 0.8412 (tp30) REVERT: k 10 GLU cc_start: 0.9503 (mm-30) cc_final: 0.9162 (mm-30) REVERT: k 24 GLU cc_start: 0.9129 (tm-30) cc_final: 0.8677 (tm-30) REVERT: bA 106 GLU cc_start: 0.9466 (tp30) cc_final: 0.9163 (tp30) REVERT: bA 110 GLU cc_start: 0.9504 (tp30) cc_final: 0.9205 (tp30) REVERT: bA 120 GLU cc_start: 0.9572 (mt-10) cc_final: 0.8905 (mt-10) REVERT: bA 124 GLU cc_start: 0.8914 (pp20) cc_final: 0.8395 (pp20) REVERT: bA 125 ILE cc_start: 0.9569 (tp) cc_final: 0.9148 (pt) REVERT: bA 127 LYS cc_start: 0.9415 (tppp) cc_final: 0.9106 (tppt) REVERT: l 6 GLU cc_start: 0.9055 (tp30) cc_final: 0.8406 (tp30) REVERT: l 10 GLU cc_start: 0.9429 (mm-30) cc_final: 0.9104 (mm-30) REVERT: l 19 LEU cc_start: 0.9500 (mm) cc_final: 0.9288 (mm) REVERT: cA 106 GLU cc_start: 0.9547 (tp30) cc_final: 0.9285 (tp30) REVERT: cA 117 LYS cc_start: 0.9787 (mttt) cc_final: 0.9456 (mmmm) REVERT: cA 119 LEU cc_start: 0.9445 (mt) cc_final: 0.9230 (mt) REVERT: cA 120 GLU cc_start: 0.9535 (mt-10) cc_final: 0.9211 (pt0) REVERT: cA 125 ILE cc_start: 0.9462 (mm) cc_final: 0.9232 (pt) REVERT: cA 127 LYS cc_start: 0.9539 (tttp) cc_final: 0.9319 (tppt) REVERT: m 6 GLU cc_start: 0.9193 (tp30) cc_final: 0.8733 (tp30) REVERT: m 8 ASP cc_start: 0.9605 (m-30) cc_final: 0.9397 (m-30) REVERT: m 10 GLU cc_start: 0.9518 (mm-30) cc_final: 0.9297 (mm-30) REVERT: m 19 LEU cc_start: 0.9560 (mm) cc_final: 0.9176 (mm) REVERT: m 20 GLU cc_start: 0.9177 (tm-30) cc_final: 0.8748 (tm-30) REVERT: m 24 GLU cc_start: 0.9183 (tm-30) cc_final: 0.8572 (tm-30) REVERT: m 27 LYS cc_start: 0.9421 (tttt) cc_final: 0.9195 (ttmt) REVERT: dA 106 GLU cc_start: 0.9360 (tp30) cc_final: 0.9036 (tp30) REVERT: dA 110 GLU cc_start: 0.9495 (tt0) cc_final: 0.8810 (tp30) REVERT: dA 117 LYS cc_start: 0.9762 (mttt) cc_final: 0.9443 (mmmm) REVERT: dA 120 GLU cc_start: 0.9109 (mt-10) cc_final: 0.8754 (mt-10) REVERT: n 6 GLU cc_start: 0.9085 (tp30) cc_final: 0.8371 (tp30) REVERT: n 8 ASP cc_start: 0.9584 (m-30) cc_final: 0.9373 (m-30) REVERT: n 10 GLU cc_start: 0.9514 (mm-30) cc_final: 0.8939 (mm-30) REVERT: n 20 GLU cc_start: 0.9196 (tm-30) cc_final: 0.8944 (tm-30) REVERT: eA 110 GLU cc_start: 0.9586 (tt0) cc_final: 0.8835 (tp30) REVERT: eA 120 GLU cc_start: 0.9637 (mt-10) cc_final: 0.9264 (mt-10) REVERT: o 6 GLU cc_start: 0.9238 (tp30) cc_final: 0.8561 (tp30) REVERT: o 8 ASP cc_start: 0.9657 (m-30) cc_final: 0.9448 (m-30) REVERT: o 10 GLU cc_start: 0.9510 (mm-30) cc_final: 0.9137 (mm-30) REVERT: o 13 LYS cc_start: 0.9749 (mttt) cc_final: 0.9522 (mtpp) REVERT: o 24 GLU cc_start: 0.9201 (tm-30) cc_final: 0.8491 (tm-30) REVERT: o 27 LYS cc_start: 0.9330 (tttt) cc_final: 0.9075 (ptmm) REVERT: fA 117 LYS cc_start: 0.9763 (mttt) cc_final: 0.9409 (mmmm) REVERT: fA 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.8965 (mt-10) REVERT: fA 124 GLU cc_start: 0.9481 (mm-30) cc_final: 0.9218 (mm-30) REVERT: p 6 GLU cc_start: 0.9169 (tp30) cc_final: 0.8736 (tp30) REVERT: p 24 GLU cc_start: 0.9180 (tm-30) cc_final: 0.8928 (tm-30) REVERT: p 27 LYS cc_start: 0.9464 (tttt) cc_final: 0.9208 (ptmm) REVERT: gA 106 GLU cc_start: 0.9418 (tp30) cc_final: 0.9208 (tp30) REVERT: gA 110 GLU cc_start: 0.9444 (tt0) cc_final: 0.8946 (tp30) REVERT: gA 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9155 (mt) REVERT: gA 120 GLU cc_start: 0.9674 (mt-10) cc_final: 0.9163 (mt-10) REVERT: gA 124 GLU cc_start: 0.8739 (pp20) cc_final: 0.8406 (pp20) REVERT: gA 125 ILE cc_start: 0.9527 (mm) cc_final: 0.9225 (mm) REVERT: q 6 GLU cc_start: 0.9048 (tp30) cc_final: 0.8715 (tp30) REVERT: q 24 GLU cc_start: 0.9007 (tm-30) cc_final: 0.8648 (tm-30) REVERT: q 27 LYS cc_start: 0.9280 (tttt) cc_final: 0.8978 (ptmm) REVERT: hA 106 GLU cc_start: 0.9386 (tp30) cc_final: 0.9001 (tp30) REVERT: hA 110 GLU cc_start: 0.9547 (tt0) cc_final: 0.8929 (tp30) REVERT: hA 117 LYS cc_start: 0.9805 (mttt) cc_final: 0.9323 (mmmm) REVERT: hA 120 GLU cc_start: 0.9503 (mt-10) cc_final: 0.8897 (pt0) REVERT: hA 124 GLU cc_start: 0.8936 (pp20) cc_final: 0.8274 (pp20) REVERT: hA 125 ILE cc_start: 0.9429 (mm) cc_final: 0.9134 (mm) REVERT: hA 129 GLN cc_start: 0.8739 (pp30) cc_final: 0.8431 (pp30) REVERT: r 6 GLU cc_start: 0.9330 (mm-30) cc_final: 0.9075 (mm-30) REVERT: r 13 LYS cc_start: 0.9744 (mttt) cc_final: 0.9454 (mtpp) REVERT: r 15 TYR cc_start: 0.9463 (t80) cc_final: 0.9228 (t80) REVERT: iA 110 GLU cc_start: 0.9341 (tp30) cc_final: 0.9093 (tp30) REVERT: iA 120 GLU cc_start: 0.9537 (mt-10) cc_final: 0.8944 (mt-10) REVERT: iA 124 GLU cc_start: 0.8627 (pp20) cc_final: 0.8109 (pp20) REVERT: iA 125 ILE cc_start: 0.9507 (mm) cc_final: 0.9272 (mm) REVERT: s 6 GLU cc_start: 0.9171 (tp30) cc_final: 0.8509 (tp30) REVERT: s 10 GLU cc_start: 0.9436 (mm-30) cc_final: 0.9114 (mm-30) REVERT: s 20 GLU cc_start: 0.9197 (tm-30) cc_final: 0.8968 (tm-30) REVERT: s 24 GLU cc_start: 0.9110 (tm-30) cc_final: 0.8431 (tm-30) REVERT: jA 106 GLU cc_start: 0.9392 (tp30) cc_final: 0.9117 (tp30) REVERT: jA 120 GLU cc_start: 0.9667 (mt-10) cc_final: 0.9200 (pt0) REVERT: jA 124 GLU cc_start: 0.8920 (pp20) cc_final: 0.8620 (pp20) REVERT: jA 125 ILE cc_start: 0.9552 (mm) cc_final: 0.9265 (mm) REVERT: t 6 GLU cc_start: 0.9052 (tp30) cc_final: 0.8462 (tp30) REVERT: t 10 GLU cc_start: 0.9449 (mm-30) cc_final: 0.9056 (mm-30) REVERT: kA 106 GLU cc_start: 0.9435 (tp30) cc_final: 0.9137 (tp30) REVERT: kA 117 LYS cc_start: 0.9806 (mmmm) cc_final: 0.9473 (mtpp) REVERT: kA 120 GLU cc_start: 0.9559 (mt-10) cc_final: 0.8952 (mt-10) REVERT: kA 124 GLU cc_start: 0.9444 (mm-30) cc_final: 0.9216 (mm-30) REVERT: u 6 GLU cc_start: 0.9031 (tp30) cc_final: 0.8224 (tp30) REVERT: u 8 ASP cc_start: 0.9623 (m-30) cc_final: 0.9385 (m-30) REVERT: u 10 GLU cc_start: 0.9404 (mm-30) cc_final: 0.8953 (mm-30) REVERT: u 13 LYS cc_start: 0.9774 (mtpp) cc_final: 0.9413 (mtpp) REVERT: u 15 TYR cc_start: 0.9490 (t80) cc_final: 0.9178 (t80) REVERT: u 19 LEU cc_start: 0.9448 (mm) cc_final: 0.9175 (mm) REVERT: u 20 GLU cc_start: 0.9081 (tm-30) cc_final: 0.8834 (tm-30) REVERT: lA 106 GLU cc_start: 0.9138 (pm20) cc_final: 0.8823 (pm20) REVERT: lA 110 GLU cc_start: 0.9554 (tt0) cc_final: 0.9038 (tp30) REVERT: lA 120 GLU cc_start: 0.9626 (mt-10) cc_final: 0.9013 (mt-10) REVERT: lA 124 GLU cc_start: 0.9262 (tm-30) cc_final: 0.9032 (tm-30) REVERT: lA 127 LYS cc_start: 0.9487 (tppp) cc_final: 0.9221 (tppp) REVERT: v 5 LEU cc_start: 0.9633 (mp) cc_final: 0.9396 (mp) REVERT: v 6 GLU cc_start: 0.9215 (tp30) cc_final: 0.8510 (tp30) REVERT: v 10 GLU cc_start: 0.9589 (mm-30) cc_final: 0.8978 (mm-30) REVERT: v 13 LYS cc_start: 0.9797 (mttt) cc_final: 0.9510 (mtpp) REVERT: v 24 GLU cc_start: 0.9128 (tm-30) cc_final: 0.8808 (tm-30) REVERT: mA 106 GLU cc_start: 0.9514 (tp30) cc_final: 0.9243 (tp30) REVERT: w 24 GLU cc_start: 0.9562 (tp30) cc_final: 0.8991 (tp30) REVERT: nA 110 GLU cc_start: 0.9539 (mt-10) cc_final: 0.9288 (tp30) REVERT: nA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9466 (mmmm) REVERT: nA 120 GLU cc_start: 0.9559 (mt-10) cc_final: 0.9079 (mt-10) REVERT: nA 127 LYS cc_start: 0.9388 (tppp) cc_final: 0.9076 (mmtt) REVERT: x 10 GLU cc_start: 0.9658 (mm-30) cc_final: 0.9332 (mm-30) REVERT: x 20 GLU cc_start: 0.9170 (tm-30) cc_final: 0.8969 (tm-30) REVERT: x 24 GLU cc_start: 0.9427 (tp30) cc_final: 0.8810 (tm-30) REVERT: x 27 LYS cc_start: 0.9388 (tttt) cc_final: 0.9079 (ptmm) REVERT: oA 106 GLU cc_start: 0.9485 (tp30) cc_final: 0.9213 (tp30) REVERT: oA 110 GLU cc_start: 0.9345 (tt0) cc_final: 0.8902 (tp30) REVERT: oA 124 GLU cc_start: 0.8923 (pp20) cc_final: 0.8656 (pp20) REVERT: oA 125 ILE cc_start: 0.9563 (mm) cc_final: 0.9281 (mm) REVERT: oA 127 LYS cc_start: 0.9163 (tppt) cc_final: 0.8861 (tppt) REVERT: y 24 GLU cc_start: 0.9364 (tm-30) cc_final: 0.8915 (tm-30) REVERT: pA 110 GLU cc_start: 0.9525 (tp30) cc_final: 0.9191 (tp30) REVERT: pA 117 LYS cc_start: 0.9819 (mttt) cc_final: 0.9421 (mmmm) REVERT: pA 120 GLU cc_start: 0.9666 (mt-10) cc_final: 0.9251 (pt0) REVERT: pA 127 LYS cc_start: 0.9401 (tppp) cc_final: 0.9111 (mptt) REVERT: z 6 GLU cc_start: 0.9434 (mm-30) cc_final: 0.8303 (mm-30) REVERT: z 10 GLU cc_start: 0.9582 (mm-30) cc_final: 0.9022 (mm-30) REVERT: qA 110 GLU cc_start: 0.9345 (tt0) cc_final: 0.8839 (tp30) REVERT: qA 120 GLU cc_start: 0.9408 (mt-10) cc_final: 0.9039 (tp30) REVERT: 1 8 ASP cc_start: 0.9692 (m-30) cc_final: 0.9454 (m-30) REVERT: 1 24 GLU cc_start: 0.9571 (tp30) cc_final: 0.8967 (tm-30) REVERT: 1 27 LYS cc_start: 0.9515 (tttt) cc_final: 0.9153 (ptmm) REVERT: rA 110 GLU cc_start: 0.9558 (tp30) cc_final: 0.9228 (tp30) REVERT: rA 120 GLU cc_start: 0.9667 (mt-10) cc_final: 0.9293 (tp30) REVERT: rA 127 LYS cc_start: 0.9516 (tppp) cc_final: 0.9136 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1290 average time/residue: 0.3724 time to fit residues: 736.2647 Evaluate side-chains 1108 residues out of total 2226 (non-[ALA,GLY,PRO]) need to be fit. rotamer outliers: 0 poor density : 1108 time to evaluate : 2.687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 134 optimal weight: 3.9990 chunk 136 optimal weight: 1.9990 chunk 196 optimal weight: 7.9990 chunk 176 optimal weight: 6.9990 chunk 110 optimal weight: 2.9990 chunk 190 optimal weight: 5.9990 chunk 7 optimal weight: 8.9990 chunk 197 optimal weight: 0.8980 chunk 138 optimal weight: 0.9980 chunk 180 optimal weight: 2.9990 chunk 28 optimal weight: 0.9990 overall best weight: 1.5786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 6 122 HIS 9 101 GLN MA 101 GLN gA 101 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3110 r_free = 0.3110 target = 0.055876 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 29)----------------| | r_work = 0.2761 r_free = 0.2761 target = 0.041476 restraints weight = 97742.211| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 31)----------------| | r_work = 0.2819 r_free = 0.2819 target = 0.043264 restraints weight = 53707.230| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 27)----------------| | r_work = 0.2851 r_free = 0.2851 target = 0.044493 restraints weight = 35529.467| |-----------------------------------------------------------------------------| r_work (final): 0.2792 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8677 moved from start: 0.5257 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 23956 Z= 0.129 Angle : 0.554 9.018 32118 Z= 0.305 Chirality : 0.035 0.148 3922 Planarity : 0.002 0.018 4028 Dihedral : 5.291 50.002 3180 Min Nonbonded Distance : 2.362 Molprobity Statistics. All-atom Clashscore : 9.00 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % Rotamer: Outliers : 0.00 % Allowed : 0.40 % Favored : 99.60 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.68 (0.13), residues: 2862 helix: 3.03 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.014 0.001 HIS 2 122 TYR 0.040 0.002 TYR G 15 Details of bonding type rmsd hydrogen bonds : bond 0.03313 ( 2540) hydrogen bonds : angle 3.75716 ( 7620) covalent geometry : bond 0.00294 (23956) covalent geometry : angle 0.55448 (32118) =============================================================================== Job complete usr+sys time: 12880.45 seconds wall clock time: 226 minutes 10.97 seconds (13570.97 seconds total)