Starting phenix.real_space_refine on Sun Sep 29 15:10:12 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/09_2024/6wl9_21818.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/09_2024/6wl9_21818.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/09_2024/6wl9_21818.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/09_2024/6wl9_21818.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/09_2024/6wl9_21818.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/09_2024/6wl9_21818.cif" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 3 Type Number sf(0) Gaussians C 15080 2.51 5 N 3848 2.21 5 O 4472 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 23400 Number of models: 1 Model: "" Number of chains: 104 Chain: "A" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "0" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "B" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "1" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "C" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "2" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "D" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "3" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "E" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "4" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "F" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "5" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "G" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "6" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "H" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "7" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "I" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "8" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "J" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "9" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "K" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "AA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "L" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "BA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "M" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "CA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "N" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "DA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "O" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "EA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "P" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "FA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Q" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "GA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "R" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "HA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "S" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "IA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "T" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "JA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "U" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "KA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "V" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "LA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "W" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "MA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "X" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "NA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Y" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "OA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Z" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "PA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "a" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "QA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "b" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "RA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "c" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "SA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "d" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "TA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "e" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "UA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "f" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "VA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "g" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "WA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "h" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "XA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "i" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "YA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "j" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "ZA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "k" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "aA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "l" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "bA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "m" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "cA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "n" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "dA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "o" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "eA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "p" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "fA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "q" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "gA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "r" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "hA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "s" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "iA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "t" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "jA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "u" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "kA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "v" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "lA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "w" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "mA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "x" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "nA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "y" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "oA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "z" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "pA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Time building chain proxies: 14.35, per 1000 atoms: 0.61 Number of scatterers: 23400 At special positions: 0 Unit cell: (119.88, 119.88, 133.92, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 3 Type Number sf(0) O 4472 8.00 N 3848 7.00 C 15080 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 6.81 Conformation dependent library (CDL) restraints added in 2.8 seconds 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6032 Finding SS restraints... Secondary structure from input PDB file: 104 helices and 0 sheets defined 96.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.63 Creating SS restraints... Processing helix chain 'A' and resid 1 through 29 removed outlier: 3.714A pdb=" N LEU A 5 " --> pdb=" O GLN A 1 " (cutoff:3.500A) Processing helix chain '0' and resid 102 through 129 Processing helix chain 'B' and resid 2 through 29 Processing helix chain '1' and resid 102 through 129 Processing helix chain 'C' and resid 2 through 29 Processing helix chain '2' and resid 102 through 129 Processing helix chain 'D' and resid 2 through 29 Processing helix chain '3' and resid 102 through 129 Processing helix chain 'E' and resid 2 through 29 Processing helix chain '4' and resid 102 through 129 Processing helix chain 'F' and resid 2 through 29 Processing helix chain '5' and resid 102 through 129 Processing helix chain 'G' and resid 2 through 29 Processing helix chain '6' and resid 102 through 129 Processing helix chain 'H' and resid 2 through 29 Processing helix chain '7' and resid 102 through 129 Processing helix chain 'I' and resid 2 through 29 Processing helix chain '8' and resid 102 through 129 Processing helix chain 'J' and resid 2 through 29 Processing helix chain '9' and resid 102 through 129 Processing helix chain 'K' and resid 2 through 29 Processing helix chain 'AA' and resid 102 through 129 Processing helix chain 'L' and resid 2 through 29 Processing helix chain 'BA' and resid 102 through 129 Processing helix chain 'M' and resid 2 through 29 Processing helix chain 'CA' and resid 102 through 129 Processing helix chain 'N' and resid 2 through 29 Processing helix chain 'DA' and resid 102 through 129 Processing helix chain 'O' and resid 2 through 29 Processing helix chain 'EA' and resid 102 through 129 Processing helix chain 'P' and resid 2 through 29 Processing helix chain 'FA' and resid 102 through 129 Processing helix chain 'Q' and resid 2 through 29 Processing helix chain 'GA' and resid 102 through 129 Processing helix chain 'R' and resid 2 through 29 Processing helix chain 'HA' and resid 102 through 129 Processing helix chain 'S' and resid 2 through 29 Processing helix chain 'IA' and resid 102 through 129 Processing helix chain 'T' and resid 2 through 29 Processing helix chain 'JA' and resid 102 through 129 Processing helix chain 'U' and resid 2 through 29 Processing helix chain 'KA' and resid 102 through 129 Processing helix chain 'V' and resid 2 through 29 Processing helix chain 'LA' and resid 102 through 129 Processing helix chain 'W' and resid 2 through 29 Processing helix chain 'MA' and resid 102 through 129 Processing helix chain 'X' and resid 2 through 29 Processing helix chain 'NA' and resid 102 through 129 Processing helix chain 'Y' and resid 2 through 29 Processing helix chain 'OA' and resid 102 through 129 Processing helix chain 'Z' and resid 2 through 29 Processing helix chain 'PA' and resid 102 through 129 Processing helix chain 'a' and resid 2 through 29 Processing helix chain 'QA' and resid 102 through 129 Processing helix chain 'b' and resid 2 through 29 Processing helix chain 'RA' and resid 102 through 129 Processing helix chain 'c' and resid 2 through 29 Processing helix chain 'SA' and resid 102 through 129 Processing helix chain 'd' and resid 2 through 29 Processing helix chain 'TA' and resid 102 through 129 Processing helix chain 'e' and resid 2 through 29 Processing helix chain 'UA' and resid 102 through 129 Processing helix chain 'f' and resid 2 through 29 Processing helix chain 'VA' and resid 102 through 129 Processing helix chain 'g' and resid 2 through 29 Processing helix chain 'WA' and resid 102 through 129 Processing helix chain 'h' and resid 2 through 29 Processing helix chain 'XA' and resid 102 through 129 Processing helix chain 'i' and resid 2 through 29 Processing helix chain 'YA' and resid 102 through 129 Processing helix chain 'j' and resid 2 through 29 Processing helix chain 'ZA' and resid 102 through 129 Processing helix chain 'k' and resid 2 through 29 Processing helix chain 'aA' and resid 102 through 129 Processing helix chain 'l' and resid 2 through 29 Processing helix chain 'bA' and resid 102 through 129 Processing helix chain 'm' and resid 2 through 29 Processing helix chain 'cA' and resid 102 through 129 Processing helix chain 'n' and resid 2 through 29 Processing helix chain 'dA' and resid 102 through 129 Processing helix chain 'o' and resid 2 through 29 Processing helix chain 'eA' and resid 102 through 129 Processing helix chain 'p' and resid 2 through 29 Processing helix chain 'fA' and resid 102 through 129 Processing helix chain 'q' and resid 2 through 29 Processing helix chain 'gA' and resid 102 through 129 Processing helix chain 'r' and resid 2 through 29 Processing helix chain 'hA' and resid 102 through 129 Processing helix chain 's' and resid 2 through 29 Processing helix chain 'iA' and resid 102 through 129 Processing helix chain 't' and resid 2 through 29 Processing helix chain 'jA' and resid 102 through 129 Processing helix chain 'u' and resid 2 through 29 Processing helix chain 'kA' and resid 102 through 129 Processing helix chain 'v' and resid 2 through 29 Processing helix chain 'lA' and resid 102 through 129 Processing helix chain 'w' and resid 2 through 29 Processing helix chain 'mA' and resid 102 through 129 Processing helix chain 'x' and resid 2 through 29 Processing helix chain 'nA' and resid 102 through 129 Processing helix chain 'y' and resid 2 through 29 Processing helix chain 'oA' and resid 102 through 129 Processing helix chain 'z' and resid 2 through 29 Processing helix chain 'pA' and resid 102 through 129 2496 hydrogen bonds defined for protein. 7488 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 8.27 Time building geometry restraints manager: 7.71 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.29: 4368 1.29 - 1.35: 3328 1.35 - 1.41: 1040 1.41 - 1.48: 3016 1.48 - 1.54: 11752 Bond restraints: 23504 Sorted by residual: bond pdb=" CA ILEDA 111 " pdb=" C ILEDA 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 8.05e-01 bond pdb=" CA ILE 8 111 " pdb=" C ILE 8 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.94e-01 bond pdb=" CA ILE 0 111 " pdb=" C ILE 0 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.85e-01 bond pdb=" CA ILEdA 111 " pdb=" C ILEdA 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.81e-01 bond pdb=" CA ILEKA 111 " pdb=" C ILEKA 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.78e-01 ... (remaining 23499 not shown) Histogram of bond angle deviations from ideal: 0.00 - 0.56: 24269 0.56 - 1.12: 6044 1.12 - 1.68: 811 1.68 - 2.25: 180 2.25 - 2.81: 208 Bond angle restraints: 31512 Sorted by residual: angle pdb=" C GLNaA 101 " pdb=" N ALAaA 102 " pdb=" CA ALAaA 102 " ideal model delta sigma weight residual 120.38 122.78 -2.40 1.46e+00 4.69e-01 2.70e+00 angle pdb=" C GLNcA 101 " pdb=" N ALAcA 102 " pdb=" CA ALAcA 102 " ideal model delta sigma weight residual 120.38 122.78 -2.40 1.46e+00 4.69e-01 2.69e+00 angle pdb=" C GLNBA 101 " pdb=" N ALABA 102 " pdb=" CA ALABA 102 " ideal model delta sigma weight residual 120.38 122.77 -2.39 1.46e+00 4.69e-01 2.69e+00 angle pdb=" C GLNYA 101 " pdb=" N ALAYA 102 " pdb=" CA ALAYA 102 " ideal model delta sigma weight residual 120.38 122.77 -2.39 1.46e+00 4.69e-01 2.69e+00 angle pdb=" C GLNfA 101 " pdb=" N ALAfA 102 " pdb=" CA ALAfA 102 " ideal model delta sigma weight residual 120.38 122.77 -2.39 1.46e+00 4.69e-01 2.68e+00 ... (remaining 31507 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.23: 12636 11.23 - 22.46: 1352 22.46 - 33.69: 728 33.69 - 44.92: 156 44.92 - 56.15: 104 Dihedral angle restraints: 14976 sinusoidal: 5928 harmonic: 9048 Sorted by residual: dihedral pdb=" N LYS i 17 " pdb=" CA LYS i 17 " pdb=" CB LYS i 17 " pdb=" CG LYS i 17 " ideal model delta sinusoidal sigma weight residual 180.00 -140.24 -39.76 3 1.50e+01 4.44e-03 7.06e+00 dihedral pdb=" N LYS J 17 " pdb=" CA LYS J 17 " pdb=" CB LYS J 17 " pdb=" CG LYS J 17 " ideal model delta sinusoidal sigma weight residual -180.00 -140.24 -39.76 3 1.50e+01 4.44e-03 7.06e+00 dihedral pdb=" N LYS f 17 " pdb=" CA LYS f 17 " pdb=" CB LYS f 17 " pdb=" CG LYS f 17 " ideal model delta sinusoidal sigma weight residual -180.00 -140.24 -39.76 3 1.50e+01 4.44e-03 7.06e+00 ... (remaining 14973 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.023: 2187 0.023 - 0.046: 673 0.046 - 0.068: 556 0.068 - 0.091: 273 0.091 - 0.114: 159 Chirality restraints: 3848 Sorted by residual: chirality pdb=" CA ILE A 11 " pdb=" N ILE A 11 " pdb=" C ILE A 11 " pdb=" CB ILE A 11 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.11 2.00e-01 2.50e+01 3.25e-01 chirality pdb=" CA ILE k 11 " pdb=" N ILE k 11 " pdb=" C ILE k 11 " pdb=" CB ILE k 11 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.11 2.00e-01 2.50e+01 3.24e-01 chirality pdb=" CA ILE V 11 " pdb=" N ILE V 11 " pdb=" C ILE V 11 " pdb=" CB ILE V 11 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.11 2.00e-01 2.50e+01 3.22e-01 ... (remaining 3845 not shown) Planarity restraints: 3952 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA Z 23 " 0.003 2.00e-02 2.50e+03 5.73e-03 3.28e-01 pdb=" C ALA Z 23 " -0.010 2.00e-02 2.50e+03 pdb=" O ALA Z 23 " 0.004 2.00e-02 2.50e+03 pdb=" N GLU Z 24 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA p 23 " 0.003 2.00e-02 2.50e+03 5.73e-03 3.28e-01 pdb=" C ALA p 23 " -0.010 2.00e-02 2.50e+03 pdb=" O ALA p 23 " 0.004 2.00e-02 2.50e+03 pdb=" N GLU p 24 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA w 23 " -0.003 2.00e-02 2.50e+03 5.70e-03 3.25e-01 pdb=" C ALA w 23 " 0.010 2.00e-02 2.50e+03 pdb=" O ALA w 23 " -0.004 2.00e-02 2.50e+03 pdb=" N GLU w 24 " -0.003 2.00e-02 2.50e+03 ... (remaining 3949 not shown) Histogram of nonbonded interaction distances: 2.05 - 2.62: 225 2.62 - 3.19: 25803 3.19 - 3.76: 38702 3.76 - 4.33: 53045 4.33 - 4.90: 73527 Nonbonded interactions: 191302 Sorted by model distance: nonbonded pdb=" O GLN H 29 " pdb=" N ALA d 2 " model vdw 2.052 3.120 nonbonded pdb=" O GLN K 29 " pdb=" N GLN L 1 " model vdw 2.098 3.120 nonbonded pdb=" O GLN B 29 " pdb=" N ALA X 2 " model vdw 2.114 3.120 nonbonded pdb=" N GLN Y 1 " pdb=" O GLN u 29 " model vdw 2.133 3.120 nonbonded pdb=" O GLN b 29 " pdb=" N GLN x 1 " model vdw 2.161 3.120 ... (remaining 191297 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'AA' selection = chain 'B' selection = chain 'BA' selection = chain 'C' selection = chain 'CA' selection = chain 'D' selection = chain 'DA' selection = chain 'E' selection = chain 'EA' selection = chain 'F' selection = chain 'FA' selection = chain 'G' selection = chain 'GA' selection = chain 'H' selection = chain 'HA' selection = chain 'I' selection = chain 'IA' selection = chain 'J' selection = chain 'JA' selection = chain 'K' selection = chain 'KA' selection = chain 'L' selection = chain 'LA' selection = chain 'M' selection = chain 'MA' selection = chain 'N' selection = chain 'NA' selection = chain 'O' selection = chain 'OA' selection = chain 'P' selection = chain 'PA' selection = chain 'Q' selection = chain 'QA' selection = chain 'R' selection = chain 'RA' selection = chain 'S' selection = chain 'SA' selection = chain 'T' selection = chain 'TA' selection = chain 'U' selection = chain 'UA' selection = chain 'V' selection = chain 'VA' selection = chain 'W' selection = chain 'WA' selection = chain 'X' selection = chain 'XA' selection = chain 'Y' selection = chain 'YA' selection = chain 'Z' selection = chain 'ZA' selection = chain 'a' selection = chain 'aA' selection = chain 'b' selection = chain 'bA' selection = chain 'c' selection = chain 'cA' selection = chain 'd' selection = chain 'dA' selection = chain 'e' selection = chain 'eA' selection = chain 'f' selection = chain 'fA' selection = chain 'g' selection = chain 'gA' selection = chain 'h' selection = chain 'hA' selection = chain 'i' selection = chain 'iA' selection = chain 'j' selection = chain 'jA' selection = chain 'k' selection = chain 'kA' selection = chain 'l' selection = chain 'lA' selection = chain 'm' selection = chain 'mA' selection = chain 'n' selection = chain 'nA' selection = chain 'o' selection = chain 'oA' selection = chain 'p' selection = chain 'pA' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 1.480 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.010 Construct map_model_manager: 0.030 Extract box with map and model: 1.000 Check model and map are aligned: 0.190 Set scattering table: 0.240 Process input model: 51.770 Find NCS groups from input model: 1.160 Set up NCS constraints: 0.430 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:2.520 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 58.830 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8803 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.025 23504 Z= 0.385 Angle : 0.530 2.806 31512 Z= 0.341 Chirality : 0.041 0.114 3848 Planarity : 0.002 0.006 3952 Dihedral : 13.185 56.148 8944 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 24.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 0.00 % Allowed : 11.90 % Favored : 88.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.21 (0.13), residues: 2808 helix: 0.89 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIShA 122 TYR 0.003 0.001 TYR U 15 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1521 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1521 time to evaluate : 3.091 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 LYS cc_start: 0.9640 (mtpt) cc_final: 0.9330 (mtmm) REVERT: A 24 GLU cc_start: 0.9549 (tp30) cc_final: 0.9183 (tm-30) REVERT: 0 113 LYS cc_start: 0.9689 (mttt) cc_final: 0.9437 (mtpp) REVERT: 0 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9532 (mmmm) REVERT: 0 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9145 (mt) REVERT: 0 125 ILE cc_start: 0.9333 (mm) cc_final: 0.9086 (pt) REVERT: B 13 LYS cc_start: 0.9690 (mtpt) cc_final: 0.9442 (mtmm) REVERT: B 15 TYR cc_start: 0.9603 (t80) cc_final: 0.9356 (t80) REVERT: B 20 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9161 (tm-30) REVERT: B 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.8842 (tm-30) REVERT: 1 117 LYS cc_start: 0.9640 (mttm) cc_final: 0.9338 (mmmm) REVERT: 1 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9378 (mt) REVERT: C 13 LYS cc_start: 0.9702 (mtpt) cc_final: 0.9392 (mtmm) REVERT: C 27 LYS cc_start: 0.9738 (tttt) cc_final: 0.9413 (ttpp) REVERT: 2 110 GLU cc_start: 0.9542 (tt0) cc_final: 0.9311 (mt-10) REVERT: 2 113 LYS cc_start: 0.9735 (mttt) cc_final: 0.9480 (mtmm) REVERT: 2 117 LYS cc_start: 0.9645 (mttm) cc_final: 0.9399 (mmmm) REVERT: 2 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9419 (mt) REVERT: D 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9382 (mtmm) REVERT: D 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9132 (tm-30) REVERT: D 27 LYS cc_start: 0.9642 (tttt) cc_final: 0.9440 (ptmm) REVERT: 3 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.9348 (mt-10) REVERT: 3 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9461 (mtpp) REVERT: 3 119 LEU cc_start: 0.9674 (mt) cc_final: 0.9459 (mt) REVERT: E 6 LYS cc_start: 0.9689 (mttt) cc_final: 0.9269 (mtmm) REVERT: E 10 GLU cc_start: 0.9590 (tp30) cc_final: 0.9205 (mm-30) REVERT: E 15 TYR cc_start: 0.9682 (t80) cc_final: 0.9454 (t80) REVERT: E 24 GLU cc_start: 0.9569 (tp30) cc_final: 0.9310 (tm-30) REVERT: E 27 LYS cc_start: 0.9558 (tttt) cc_final: 0.9250 (ptmm) REVERT: 4 106 LYS cc_start: 0.9542 (ptpt) cc_final: 0.9245 (ptpp) REVERT: 4 110 GLU cc_start: 0.9580 (tt0) cc_final: 0.9374 (mt-10) REVERT: 4 119 LEU cc_start: 0.9660 (mt) cc_final: 0.9384 (mt) REVERT: F 13 LYS cc_start: 0.9509 (mtpt) cc_final: 0.9254 (mtmm) REVERT: F 27 LYS cc_start: 0.9375 (tttt) cc_final: 0.9086 (ptmm) REVERT: 5 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9462 (mtmm) REVERT: 5 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9374 (mmmm) REVERT: 5 125 ILE cc_start: 0.9240 (mm) cc_final: 0.8989 (pt) REVERT: G 20 GLU cc_start: 0.9421 (tm-30) cc_final: 0.9182 (tm-30) REVERT: G 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.9153 (tm-30) REVERT: 6 113 LYS cc_start: 0.9668 (mttt) cc_final: 0.9457 (mtpp) REVERT: 6 119 LEU cc_start: 0.9604 (mt) cc_final: 0.9332 (mt) REVERT: 6 125 ILE cc_start: 0.9327 (mm) cc_final: 0.9110 (pt) REVERT: H 13 LYS cc_start: 0.9563 (mtpt) cc_final: 0.9214 (mtmm) REVERT: H 20 GLU cc_start: 0.9457 (tm-30) cc_final: 0.9196 (tm-30) REVERT: H 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9239 (tm-30) REVERT: 7 106 LYS cc_start: 0.9583 (ptpt) cc_final: 0.9236 (ptpp) REVERT: 7 110 GLU cc_start: 0.9614 (tt0) cc_final: 0.9327 (mt-10) REVERT: 7 119 LEU cc_start: 0.9666 (mt) cc_final: 0.9409 (mt) REVERT: I 13 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9442 (mtmm) REVERT: I 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9061 (tm-30) REVERT: I 24 GLU cc_start: 0.9498 (tp30) cc_final: 0.8858 (tm-30) REVERT: 8 117 LYS cc_start: 0.9625 (mttm) cc_final: 0.9355 (mmmm) REVERT: J 10 GLU cc_start: 0.9606 (tp30) cc_final: 0.9355 (mm-30) REVERT: J 20 GLU cc_start: 0.9409 (tm-30) cc_final: 0.9036 (tm-30) REVERT: J 24 GLU cc_start: 0.9479 (tp30) cc_final: 0.8960 (tm-30) REVERT: 9 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9430 (mmmm) REVERT: 9 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9286 (mt) REVERT: 9 125 ILE cc_start: 0.9377 (mm) cc_final: 0.9166 (pt) REVERT: K 13 LYS cc_start: 0.9698 (mtpt) cc_final: 0.9359 (mtmm) REVERT: K 15 TYR cc_start: 0.9665 (t80) cc_final: 0.9450 (t80) REVERT: K 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9227 (mm) REVERT: AA 106 LYS cc_start: 0.9485 (ptpt) cc_final: 0.9196 (ptpp) REVERT: AA 110 GLU cc_start: 0.9570 (tt0) cc_final: 0.9328 (mt-10) REVERT: AA 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9504 (mmmm) REVERT: AA 119 LEU cc_start: 0.9639 (mt) cc_final: 0.9357 (mt) REVERT: AA 125 ILE cc_start: 0.9363 (mm) cc_final: 0.9108 (pt) REVERT: L 10 GLU cc_start: 0.9585 (tp30) cc_final: 0.9089 (mm-30) REVERT: L 20 GLU cc_start: 0.9481 (tm-30) cc_final: 0.9244 (tm-30) REVERT: L 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9228 (tm-30) REVERT: L 27 LYS cc_start: 0.9392 (tttt) cc_final: 0.9082 (ptmm) REVERT: BA 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9486 (mtpp) REVERT: BA 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9345 (mmmm) REVERT: BA 119 LEU cc_start: 0.9620 (mt) cc_final: 0.9360 (mt) REVERT: BA 125 ILE cc_start: 0.9351 (mm) cc_final: 0.9146 (pt) REVERT: M 6 LYS cc_start: 0.9540 (mttt) cc_final: 0.9174 (mtmm) REVERT: M 10 GLU cc_start: 0.9616 (tp30) cc_final: 0.8988 (mm-30) REVERT: M 13 LYS cc_start: 0.9620 (mtpt) cc_final: 0.9397 (mtpp) REVERT: M 24 GLU cc_start: 0.9555 (tp30) cc_final: 0.9152 (tm-30) REVERT: M 27 LYS cc_start: 0.9651 (tttt) cc_final: 0.9438 (ptmm) REVERT: CA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9362 (mtmm) REVERT: CA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9440 (mmmm) REVERT: CA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9264 (mt) REVERT: CA 125 ILE cc_start: 0.9403 (mm) cc_final: 0.9178 (pt) REVERT: N 13 LYS cc_start: 0.9714 (mtpt) cc_final: 0.9475 (mtmm) REVERT: N 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.9295 (tm-30) REVERT: DA 106 LYS cc_start: 0.9521 (ptpt) cc_final: 0.9128 (ptmm) REVERT: DA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9373 (mt-10) REVERT: DA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9371 (mtpp) REVERT: DA 117 LYS cc_start: 0.9705 (mttm) cc_final: 0.9445 (mmmm) REVERT: DA 119 LEU cc_start: 0.9618 (mt) cc_final: 0.9349 (mt) REVERT: DA 125 ILE cc_start: 0.9469 (mm) cc_final: 0.9254 (pt) REVERT: O 13 LYS cc_start: 0.9573 (mtpt) cc_final: 0.9312 (mtmm) REVERT: O 24 GLU cc_start: 0.9437 (tp30) cc_final: 0.8963 (tm-30) REVERT: O 27 LYS cc_start: 0.9595 (tttt) cc_final: 0.9392 (ptmm) REVERT: EA 106 LYS cc_start: 0.9649 (ptpt) cc_final: 0.9426 (ptpp) REVERT: P 13 LYS cc_start: 0.9676 (mtpt) cc_final: 0.9380 (mtmm) REVERT: P 19 LEU cc_start: 0.9670 (mm) cc_final: 0.9375 (mm) REVERT: P 24 GLU cc_start: 0.9528 (tp30) cc_final: 0.9232 (tm-30) REVERT: P 27 LYS cc_start: 0.9589 (tttt) cc_final: 0.9266 (ptmm) REVERT: FA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9321 (mtmm) REVERT: FA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9403 (mmmm) REVERT: FA 119 LEU cc_start: 0.9674 (mt) cc_final: 0.9470 (mt) REVERT: Q 20 GLU cc_start: 0.9439 (tm-30) cc_final: 0.9235 (tm-30) REVERT: Q 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.9218 (tm-30) REVERT: GA 113 LYS cc_start: 0.9628 (mttt) cc_final: 0.9376 (mtpp) REVERT: GA 117 LYS cc_start: 0.9711 (mttm) cc_final: 0.9438 (mmmm) REVERT: GA 119 LEU cc_start: 0.9603 (mt) cc_final: 0.9336 (mt) REVERT: R 20 GLU cc_start: 0.9420 (tm-30) cc_final: 0.9216 (tm-30) REVERT: HA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9482 (mtpp) REVERT: HA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9433 (mmmm) REVERT: S 13 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9284 (mtmm) REVERT: S 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9282 (tm-30) REVERT: IA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9394 (mmmm) REVERT: IA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9302 (mt) REVERT: T 20 GLU cc_start: 0.9475 (tm-30) cc_final: 0.9274 (tm-30) REVERT: JA 106 LYS cc_start: 0.9638 (ptpt) cc_final: 0.9296 (ptpp) REVERT: JA 110 GLU cc_start: 0.9583 (tt0) cc_final: 0.9377 (mt-10) REVERT: JA 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9438 (mtpp) REVERT: JA 119 LEU cc_start: 0.9664 (mt) cc_final: 0.9414 (mt) REVERT: U 6 LYS cc_start: 0.9640 (mttt) cc_final: 0.9118 (mtmm) REVERT: U 10 GLU cc_start: 0.9575 (tp30) cc_final: 0.9151 (mm-30) REVERT: U 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9173 (tm-30) REVERT: U 27 LYS cc_start: 0.9614 (tttt) cc_final: 0.9230 (ttpp) REVERT: KA 106 LYS cc_start: 0.9720 (ptpt) cc_final: 0.9435 (ptpp) REVERT: KA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9390 (mtmm) REVERT: V 6 LYS cc_start: 0.9686 (mttt) cc_final: 0.9067 (mtpp) REVERT: V 10 GLU cc_start: 0.9581 (tp30) cc_final: 0.8977 (mm-30) REVERT: V 24 GLU cc_start: 0.9481 (tp30) cc_final: 0.9063 (tm-30) REVERT: V 27 LYS cc_start: 0.9582 (tttt) cc_final: 0.9363 (ptmm) REVERT: LA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9219 (mt-10) REVERT: LA 113 LYS cc_start: 0.9549 (mttt) cc_final: 0.9323 (mtmm) REVERT: LA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9285 (mt) REVERT: W 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9418 (mtmm) REVERT: W 24 GLU cc_start: 0.9438 (tp30) cc_final: 0.9148 (tm-30) REVERT: W 27 LYS cc_start: 0.9595 (tttt) cc_final: 0.9388 (ptmm) REVERT: MA 113 LYS cc_start: 0.9609 (mttt) cc_final: 0.9296 (mtmm) REVERT: MA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9491 (mmmm) REVERT: MA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9259 (mt) REVERT: MA 125 ILE cc_start: 0.9465 (mm) cc_final: 0.9225 (pt) REVERT: X 19 LEU cc_start: 0.9626 (mm) cc_final: 0.9286 (mm) REVERT: X 24 GLU cc_start: 0.9618 (tp30) cc_final: 0.9345 (tm-30) REVERT: X 27 LYS cc_start: 0.9509 (tttt) cc_final: 0.9287 (ptmm) REVERT: NA 113 LYS cc_start: 0.9632 (mttt) cc_final: 0.9395 (mtpp) REVERT: NA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9365 (mmmm) REVERT: NA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9233 (mt) REVERT: Y 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9165 (tm-30) REVERT: Y 24 GLU cc_start: 0.9599 (tp30) cc_final: 0.9135 (tm-30) REVERT: OA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9445 (mmmm) REVERT: OA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9243 (mt) REVERT: OA 120 GLU cc_start: 0.9470 (pp20) cc_final: 0.9266 (pp20) REVERT: OA 125 ILE cc_start: 0.9519 (mm) cc_final: 0.9311 (pt) REVERT: Z 13 LYS cc_start: 0.9635 (mtpt) cc_final: 0.9294 (mtmm) REVERT: Z 20 GLU cc_start: 0.9412 (tm-30) cc_final: 0.9135 (tm-30) REVERT: Z 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.9286 (tm-30) REVERT: PA 110 GLU cc_start: 0.9598 (tt0) cc_final: 0.9289 (mt-10) REVERT: PA 113 LYS cc_start: 0.9711 (mttt) cc_final: 0.9381 (mtmm) REVERT: PA 125 ILE cc_start: 0.9363 (mm) cc_final: 0.9151 (pt) REVERT: a 13 LYS cc_start: 0.9595 (mtpt) cc_final: 0.9308 (mtmm) REVERT: a 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9082 (tm-30) REVERT: a 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.8844 (tm-30) REVERT: QA 106 LYS cc_start: 0.9665 (ptpt) cc_final: 0.9360 (ptpp) REVERT: QA 117 LYS cc_start: 0.9692 (mttm) cc_final: 0.9390 (mmmm) REVERT: QA 119 LEU cc_start: 0.9628 (mt) cc_final: 0.9375 (mt) REVERT: b 6 LYS cc_start: 0.9610 (mttt) cc_final: 0.9090 (mtmm) REVERT: b 10 GLU cc_start: 0.9597 (tp30) cc_final: 0.9186 (mm-30) REVERT: b 20 GLU cc_start: 0.9434 (tm-30) cc_final: 0.9169 (tm-30) REVERT: b 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9075 (tm-30) REVERT: b 27 LYS cc_start: 0.9549 (tttt) cc_final: 0.9204 (ptmm) REVERT: RA 106 LYS cc_start: 0.9590 (ptpt) cc_final: 0.9229 (ptpp) REVERT: RA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9251 (mt-10) REVERT: RA 117 LYS cc_start: 0.9709 (mttm) cc_final: 0.9487 (mmmm) REVERT: RA 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9292 (mt) REVERT: c 19 LEU cc_start: 0.9620 (mm) cc_final: 0.9375 (mm) REVERT: c 20 GLU cc_start: 0.9432 (tm-30) cc_final: 0.9090 (tm-30) REVERT: c 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.9112 (tp30) REVERT: c 27 LYS cc_start: 0.9561 (tttt) cc_final: 0.9259 (ptmm) REVERT: SA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9488 (mmmm) REVERT: SA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9165 (mt) REVERT: SA 124 GLU cc_start: 0.9708 (mm-30) cc_final: 0.9463 (tm-30) REVERT: d 24 GLU cc_start: 0.9600 (tp30) cc_final: 0.9234 (tm-30) REVERT: TA 113 LYS cc_start: 0.9692 (mttt) cc_final: 0.9421 (mtpp) REVERT: TA 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9339 (mmmm) REVERT: TA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9274 (mt) REVERT: TA 125 ILE cc_start: 0.9533 (mm) cc_final: 0.9281 (pt) REVERT: e 10 GLU cc_start: 0.9515 (tp30) cc_final: 0.9285 (mm-30) REVERT: e 19 LEU cc_start: 0.9672 (mm) cc_final: 0.9433 (mm) REVERT: UA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9192 (tp30) REVERT: UA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9417 (mmmm) REVERT: UA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9091 (mt) REVERT: UA 120 GLU cc_start: 0.9383 (pp20) cc_final: 0.9173 (pp20) REVERT: UA 124 GLU cc_start: 0.9622 (mm-30) cc_final: 0.9366 (tm-30) REVERT: f 6 LYS cc_start: 0.9509 (mttt) cc_final: 0.9137 (mtmm) REVERT: f 10 GLU cc_start: 0.9592 (tp30) cc_final: 0.9137 (mm-30) REVERT: f 15 TYR cc_start: 0.9530 (t80) cc_final: 0.9253 (t80) REVERT: f 19 LEU cc_start: 0.9540 (mm) cc_final: 0.9243 (mm) REVERT: f 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9004 (tm-30) REVERT: VA 106 LYS cc_start: 0.9595 (ptpt) cc_final: 0.9202 (ptpp) REVERT: VA 113 LYS cc_start: 0.9573 (mttt) cc_final: 0.9269 (mttm) REVERT: VA 119 LEU cc_start: 0.9692 (mt) cc_final: 0.9473 (mt) REVERT: g 6 LYS cc_start: 0.9549 (mttt) cc_final: 0.9034 (mtpp) REVERT: g 10 GLU cc_start: 0.9567 (tp30) cc_final: 0.8968 (mm-30) REVERT: g 24 GLU cc_start: 0.9486 (tp30) cc_final: 0.8959 (tm-30) REVERT: WA 106 LYS cc_start: 0.9678 (ptpt) cc_final: 0.9470 (ptpp) REVERT: WA 113 LYS cc_start: 0.9599 (mttt) cc_final: 0.9376 (mtpp) REVERT: WA 117 LYS cc_start: 0.9673 (mttm) cc_final: 0.9381 (mmmm) REVERT: WA 119 LEU cc_start: 0.9466 (mt) cc_final: 0.9175 (mt) REVERT: WA 120 GLU cc_start: 0.9427 (pp20) cc_final: 0.9193 (pp20) REVERT: WA 124 GLU cc_start: 0.9689 (mm-30) cc_final: 0.9430 (mm-30) REVERT: h 6 LYS cc_start: 0.9589 (mttt) cc_final: 0.9053 (mtmm) REVERT: h 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9044 (mm-30) REVERT: h 19 LEU cc_start: 0.9637 (mm) cc_final: 0.9413 (mm) REVERT: XA 110 GLU cc_start: 0.9637 (tt0) cc_final: 0.9433 (mt-10) REVERT: XA 113 LYS cc_start: 0.9489 (mttt) cc_final: 0.9274 (mtpp) REVERT: XA 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9432 (mmmm) REVERT: XA 119 LEU cc_start: 0.9469 (mt) cc_final: 0.9165 (mt) REVERT: i 15 TYR cc_start: 0.9523 (t80) cc_final: 0.9284 (t80) REVERT: i 24 GLU cc_start: 0.9387 (tp30) cc_final: 0.9012 (tm-30) REVERT: YA 119 LEU cc_start: 0.9394 (mt) cc_final: 0.9073 (mt) REVERT: j 13 LYS cc_start: 0.9658 (mtpt) cc_final: 0.9390 (mtmm) REVERT: j 20 GLU cc_start: 0.9482 (tm-30) cc_final: 0.9185 (tm-30) REVERT: ZA 106 LYS cc_start: 0.9645 (ptpt) cc_final: 0.9282 (ptpp) REVERT: ZA 110 GLU cc_start: 0.9587 (tt0) cc_final: 0.9288 (mt-10) REVERT: ZA 117 LYS cc_start: 0.9669 (mttm) cc_final: 0.9421 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9617 (mt) cc_final: 0.9356 (mt) REVERT: ZA 125 ILE cc_start: 0.9456 (mm) cc_final: 0.9239 (pt) REVERT: k 10 GLU cc_start: 0.9530 (tp30) cc_final: 0.9078 (mm-30) REVERT: k 13 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9189 (mtmm) REVERT: k 17 LYS cc_start: 0.9748 (tttt) cc_final: 0.9544 (tppp) REVERT: k 20 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9028 (tm-30) REVERT: k 24 GLU cc_start: 0.9573 (tp30) cc_final: 0.9244 (tm-30) REVERT: aA 110 GLU cc_start: 0.9646 (tt0) cc_final: 0.9145 (tp30) REVERT: aA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9453 (mtpp) REVERT: aA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9373 (mmmm) REVERT: aA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9065 (mt) REVERT: aA 120 GLU cc_start: 0.9399 (pp20) cc_final: 0.9198 (pp20) REVERT: l 20 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8603 (tm-30) REVERT: bA 106 LYS cc_start: 0.9681 (ptpt) cc_final: 0.9351 (ptpp) REVERT: bA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9399 (mttp) REVERT: bA 119 LEU cc_start: 0.9657 (mt) cc_final: 0.9453 (mt) REVERT: m 6 LYS cc_start: 0.9478 (mttt) cc_final: 0.9113 (mtmm) REVERT: m 10 GLU cc_start: 0.9573 (tp30) cc_final: 0.9072 (mm-30) REVERT: m 13 LYS cc_start: 0.9572 (mtpt) cc_final: 0.9343 (mtpp) REVERT: m 20 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9113 (tm-30) REVERT: m 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9186 (tm-30) REVERT: cA 113 LYS cc_start: 0.9684 (mttt) cc_final: 0.9427 (mtpp) REVERT: cA 117 LYS cc_start: 0.9706 (mttm) cc_final: 0.9471 (mmmm) REVERT: cA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9161 (mt) REVERT: cA 125 ILE cc_start: 0.9575 (mm) cc_final: 0.9343 (pt) REVERT: n 13 LYS cc_start: 0.9676 (mtpt) cc_final: 0.9425 (mtmm) REVERT: n 19 LEU cc_start: 0.9616 (mm) cc_final: 0.9402 (mm) REVERT: n 20 GLU cc_start: 0.9376 (tm-30) cc_final: 0.9038 (tm-30) REVERT: dA 106 LYS cc_start: 0.9562 (ptpt) cc_final: 0.9282 (ptpp) REVERT: dA 110 GLU cc_start: 0.9588 (tt0) cc_final: 0.9351 (mt-10) REVERT: dA 117 LYS cc_start: 0.9757 (mttm) cc_final: 0.9467 (mmmm) REVERT: dA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9282 (mt) REVERT: dA 124 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9478 (mm-30) REVERT: o 24 GLU cc_start: 0.9604 (tp30) cc_final: 0.9236 (tm-30) REVERT: o 27 LYS cc_start: 0.9385 (tttt) cc_final: 0.9085 (ptmm) REVERT: eA 113 LYS cc_start: 0.9564 (mttt) cc_final: 0.9319 (mtpp) REVERT: eA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9394 (mmmm) REVERT: eA 119 LEU cc_start: 0.9461 (mt) cc_final: 0.9109 (mt) REVERT: eA 120 GLU cc_start: 0.9419 (pp20) cc_final: 0.9099 (pp20) REVERT: eA 124 GLU cc_start: 0.9674 (mm-30) cc_final: 0.9395 (tm-30) REVERT: p 6 LYS cc_start: 0.9675 (mttt) cc_final: 0.9363 (mtmm) REVERT: p 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9098 (tm-30) REVERT: p 27 LYS cc_start: 0.9676 (tttt) cc_final: 0.9337 (ttpp) REVERT: fA 106 LYS cc_start: 0.9552 (ptpt) cc_final: 0.9194 (ptpp) REVERT: fA 110 GLU cc_start: 0.9583 (tt0) cc_final: 0.9345 (mt-10) REVERT: fA 117 LYS cc_start: 0.9715 (mttm) cc_final: 0.9452 (mmmm) REVERT: fA 119 LEU cc_start: 0.9586 (mt) cc_final: 0.9312 (mt) REVERT: q 20 GLU cc_start: 0.9403 (tm-30) cc_final: 0.9142 (tm-30) REVERT: q 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9143 (tm-30) REVERT: q 27 LYS cc_start: 0.9488 (tttt) cc_final: 0.9253 (ptmm) REVERT: gA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9519 (mmmm) REVERT: gA 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9121 (mt) REVERT: gA 124 GLU cc_start: 0.9636 (mm-30) cc_final: 0.9401 (tm-30) REVERT: r 13 LYS cc_start: 0.9636 (mtpt) cc_final: 0.9400 (mtmm) REVERT: r 15 TYR cc_start: 0.9380 (t80) cc_final: 0.9169 (t80) REVERT: r 19 LEU cc_start: 0.9605 (mm) cc_final: 0.9314 (mm) REVERT: r 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.8963 (tm-30) REVERT: hA 106 LYS cc_start: 0.9608 (ptpt) cc_final: 0.9200 (ptpp) REVERT: s 6 LYS cc_start: 0.9544 (mttt) cc_final: 0.9287 (mtmm) REVERT: s 17 LYS cc_start: 0.9727 (tttt) cc_final: 0.9515 (tppp) REVERT: s 20 GLU cc_start: 0.9432 (tm-30) cc_final: 0.9097 (tm-30) REVERT: s 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9182 (tm-30) REVERT: s 27 LYS cc_start: 0.9419 (tttt) cc_final: 0.9208 (ptmm) REVERT: iA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9442 (mmmm) REVERT: iA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9137 (mt) REVERT: iA 120 GLU cc_start: 0.9386 (pp20) cc_final: 0.9160 (pp20) REVERT: t 6 LYS cc_start: 0.9692 (mttt) cc_final: 0.9475 (mtmm) REVERT: t 13 LYS cc_start: 0.9730 (mtpt) cc_final: 0.9492 (mtmm) REVERT: t 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9043 (tm-30) REVERT: t 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.8751 (tm-30) REVERT: jA 110 GLU cc_start: 0.9601 (tt0) cc_final: 0.9354 (mt-10) REVERT: jA 117 LYS cc_start: 0.9731 (mttm) cc_final: 0.9485 (mmmm) REVERT: jA 119 LEU cc_start: 0.9600 (mt) cc_final: 0.9314 (mt) REVERT: u 6 LYS cc_start: 0.9541 (mttt) cc_final: 0.9205 (mtmm) REVERT: u 10 GLU cc_start: 0.9639 (tp30) cc_final: 0.9361 (mm-30) REVERT: u 13 LYS cc_start: 0.9608 (mtpt) cc_final: 0.9405 (mtpp) REVERT: u 20 GLU cc_start: 0.9512 (tm-30) cc_final: 0.9267 (tm-30) REVERT: u 24 GLU cc_start: 0.9603 (tp30) cc_final: 0.9313 (tm-30) REVERT: kA 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.9349 (tm-30) REVERT: kA 111 ILE cc_start: 0.9565 (mt) cc_final: 0.9246 (mt) REVERT: kA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9227 (mt) REVERT: v 6 LYS cc_start: 0.9641 (mttt) cc_final: 0.9437 (mtpp) REVERT: v 10 GLU cc_start: 0.9652 (tp30) cc_final: 0.9156 (mm-30) REVERT: lA 106 LYS cc_start: 0.9678 (ptpt) cc_final: 0.9448 (ptpp) REVERT: lA 113 LYS cc_start: 0.9622 (mttt) cc_final: 0.9354 (mtpp) REVERT: lA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9413 (mmmm) REVERT: lA 119 LEU cc_start: 0.9635 (mt) cc_final: 0.9377 (mt) REVERT: w 10 GLU cc_start: 0.9599 (tp30) cc_final: 0.9390 (mm-30) REVERT: w 19 LEU cc_start: 0.9625 (mm) cc_final: 0.9337 (mm) REVERT: w 27 LYS cc_start: 0.9546 (tttt) cc_final: 0.9316 (ptmm) REVERT: mA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9532 (mmmm) REVERT: x 6 LYS cc_start: 0.9672 (mttt) cc_final: 0.9198 (mtpp) REVERT: x 10 GLU cc_start: 0.9596 (tp30) cc_final: 0.9145 (mm-30) REVERT: x 15 TYR cc_start: 0.9493 (t80) cc_final: 0.9243 (t80) REVERT: x 19 LEU cc_start: 0.9614 (mm) cc_final: 0.9296 (mm) REVERT: nA 106 LYS cc_start: 0.9680 (ptpt) cc_final: 0.9230 (ptpp) REVERT: nA 110 GLU cc_start: 0.9535 (tt0) cc_final: 0.9150 (mt-10) REVERT: nA 113 LYS cc_start: 0.9696 (mttt) cc_final: 0.9337 (mttp) REVERT: nA 119 LEU cc_start: 0.9660 (mt) cc_final: 0.9430 (mt) REVERT: y 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9194 (mm-30) REVERT: y 13 LYS cc_start: 0.9551 (mtpt) cc_final: 0.9242 (mtmm) REVERT: y 24 GLU cc_start: 0.9582 (tp30) cc_final: 0.9297 (tm-30) REVERT: oA 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9504 (mtpp) REVERT: oA 117 LYS cc_start: 0.9631 (mttm) cc_final: 0.9361 (mmmm) REVERT: oA 125 ILE cc_start: 0.9428 (mm) cc_final: 0.9211 (tp) REVERT: z 13 LYS cc_start: 0.9743 (mtpt) cc_final: 0.9463 (mtmm) REVERT: z 15 TYR cc_start: 0.9511 (t80) cc_final: 0.9201 (t80) REVERT: z 17 LYS cc_start: 0.9725 (tttt) cc_final: 0.9474 (mmmm) REVERT: z 19 LEU cc_start: 0.9631 (mm) cc_final: 0.9231 (mm) REVERT: z 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.8930 (tm-30) REVERT: pA 110 GLU cc_start: 0.9584 (tt0) cc_final: 0.9356 (mt-10) REVERT: pA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9454 (mmmm) REVERT: pA 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9212 (mt) REVERT: pA 120 GLU cc_start: 0.9442 (pp20) cc_final: 0.9136 (pp20) outliers start: 0 outliers final: 0 residues processed: 1521 average time/residue: 0.4319 time to fit residues: 932.5399 Evaluate side-chains 1141 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1141 time to evaluate : 2.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 175 optimal weight: 5.9990 chunk 157 optimal weight: 1.9990 chunk 87 optimal weight: 7.9990 chunk 53 optimal weight: 1.9990 chunk 106 optimal weight: 0.9980 chunk 84 optimal weight: 3.9990 chunk 163 optimal weight: 5.9990 chunk 63 optimal weight: 1.9990 chunk 99 optimal weight: 0.8980 chunk 121 optimal weight: 0.8980 chunk 188 optimal weight: 7.9990 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 101 GLN 6 101 GLN AA 101 GLN CA 101 GLN OA 101 GLN PA 101 GLN QA 101 GLN UA 101 GLN WA 101 GLN XA 101 GLN ZA 101 GLN cA 101 GLN eA 101 GLN iA 101 GLN jA 101 GLN lA 101 GLN oA 101 GLN pA 101 GLN Total number of N/Q/H flips: 18 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8669 moved from start: 0.2852 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 23504 Z= 0.173 Angle : 0.451 3.854 31512 Z= 0.253 Chirality : 0.037 0.121 3848 Planarity : 0.002 0.010 3952 Dihedral : 3.676 10.650 3120 Min Nonbonded Distance : 2.519 Molprobity Statistics. All-atom Clashscore : 6.22 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.50 % Allowed : 4.95 % Favored : 94.55 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.82 (0.12), residues: 2808 helix: 3.12 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIS 2 122 TYR 0.022 0.002 TYR t 15 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1518 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 11 poor density : 1507 time to evaluate : 2.786 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 GLU cc_start: 0.9557 (tp30) cc_final: 0.9327 (mm-30) REVERT: A 24 GLU cc_start: 0.9492 (tp30) cc_final: 0.9154 (tm-30) REVERT: 0 113 LYS cc_start: 0.9661 (mttt) cc_final: 0.9421 (mtpp) REVERT: 0 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9557 (mmmm) REVERT: 0 119 LEU cc_start: 0.9506 (mt) cc_final: 0.9205 (mt) REVERT: B 10 GLU cc_start: 0.9519 (tp30) cc_final: 0.8875 (mm-30) REVERT: B 13 LYS cc_start: 0.9684 (mtpt) cc_final: 0.9424 (mtmm) REVERT: B 20 GLU cc_start: 0.9335 (tm-30) cc_final: 0.9113 (tm-30) REVERT: B 24 GLU cc_start: 0.9441 (tp30) cc_final: 0.8829 (tm-30) REVERT: B 25 ILE cc_start: 0.9359 (mt) cc_final: 0.9116 (mt) REVERT: 1 113 LYS cc_start: 0.9641 (mtpp) cc_final: 0.9387 (mtmm) REVERT: 1 117 LYS cc_start: 0.9729 (mttm) cc_final: 0.9455 (mmmm) REVERT: 1 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9199 (mt) REVERT: C 13 LYS cc_start: 0.9650 (mtpt) cc_final: 0.9353 (mtmm) REVERT: C 24 GLU cc_start: 0.9696 (tp30) cc_final: 0.9359 (tm-30) REVERT: 2 110 GLU cc_start: 0.9536 (tt0) cc_final: 0.9278 (mt-10) REVERT: 2 113 LYS cc_start: 0.9749 (mttt) cc_final: 0.9466 (mtmm) REVERT: D 13 LYS cc_start: 0.9653 (mtpt) cc_final: 0.9370 (mtmm) REVERT: D 24 GLU cc_start: 0.9465 (tp30) cc_final: 0.9081 (tm-30) REVERT: D 27 LYS cc_start: 0.9598 (tttt) cc_final: 0.9328 (ptmm) REVERT: 3 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.9324 (mt-10) REVERT: 3 113 LYS cc_start: 0.9674 (mttt) cc_final: 0.9355 (mtpp) REVERT: 3 117 LYS cc_start: 0.9621 (mmtp) cc_final: 0.9300 (mmmm) REVERT: 3 119 LEU cc_start: 0.9657 (mt) cc_final: 0.9416 (mt) REVERT: E 6 LYS cc_start: 0.9686 (mttt) cc_final: 0.9153 (mttt) REVERT: E 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.9150 (mm-30) REVERT: E 19 LEU cc_start: 0.9549 (mm) cc_final: 0.9156 (mm) REVERT: E 24 GLU cc_start: 0.9530 (tp30) cc_final: 0.9248 (tm-30) REVERT: E 27 LYS cc_start: 0.9522 (tttt) cc_final: 0.9272 (ptmm) REVERT: 4 106 LYS cc_start: 0.9489 (ptpt) cc_final: 0.9227 (ptpp) REVERT: 4 110 GLU cc_start: 0.9591 (tt0) cc_final: 0.9380 (mt-10) REVERT: 4 117 LYS cc_start: 0.9665 (mmtp) cc_final: 0.9423 (mmmm) REVERT: 4 119 LEU cc_start: 0.9653 (mt) cc_final: 0.9384 (mt) REVERT: F 6 LYS cc_start: 0.9468 (mtmt) cc_final: 0.9030 (mtmm) REVERT: F 10 GLU cc_start: 0.9550 (tp30) cc_final: 0.9003 (mm-30) REVERT: F 24 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8952 (tm-30) REVERT: F 27 LYS cc_start: 0.9361 (tttt) cc_final: 0.9013 (ptmm) REVERT: 5 110 GLU cc_start: 0.9713 (tt0) cc_final: 0.9271 (mt-10) REVERT: 5 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9466 (mtmm) REVERT: 5 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9524 (mmmm) REVERT: 5 119 LEU cc_start: 0.9604 (mt) cc_final: 0.9337 (mt) REVERT: G 20 GLU cc_start: 0.9337 (tm-30) cc_final: 0.9098 (tm-30) REVERT: G 24 GLU cc_start: 0.9437 (tp30) cc_final: 0.9034 (tm-30) REVERT: 6 117 LYS cc_start: 0.9713 (mmtp) cc_final: 0.9391 (mmmm) REVERT: 6 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9285 (mt) REVERT: 6 125 ILE cc_start: 0.9346 (mm) cc_final: 0.9143 (pt) REVERT: H 13 LYS cc_start: 0.9564 (mtpt) cc_final: 0.9244 (mtmm) REVERT: 7 113 LYS cc_start: 0.9634 (mttt) cc_final: 0.9423 (mtpp) REVERT: 7 119 LEU cc_start: 0.9598 (mt) cc_final: 0.9355 (mt) REVERT: I 6 LYS cc_start: 0.9648 (mttm) cc_final: 0.9391 (mtmm) REVERT: I 19 LEU cc_start: 0.9594 (mm) cc_final: 0.9335 (mm) REVERT: I 20 GLU cc_start: 0.9335 (tm-30) cc_final: 0.8981 (tm-30) REVERT: I 24 GLU cc_start: 0.9390 (tp30) cc_final: 0.8889 (tm-30) REVERT: I 25 ILE cc_start: 0.9435 (mt) cc_final: 0.9207 (mt) REVERT: 8 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9440 (mmmm) REVERT: 8 119 LEU cc_start: 0.9533 (mt) cc_final: 0.9251 (mt) REVERT: J 6 LYS cc_start: 0.9738 (mtpp) cc_final: 0.9495 (mtmm) REVERT: J 10 GLU cc_start: 0.9552 (tp30) cc_final: 0.9281 (mm-30) REVERT: J 13 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9394 (mtpp) REVERT: J 20 GLU cc_start: 0.9355 (tm-30) cc_final: 0.9012 (tm-30) REVERT: J 24 GLU cc_start: 0.9436 (tp30) cc_final: 0.9015 (tm-30) REVERT: 9 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9307 (mmmm) REVERT: 9 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9248 (mt) REVERT: K 4 ILE cc_start: 0.9395 (mt) cc_final: 0.9159 (mp) REVERT: K 13 LYS cc_start: 0.9645 (mtpt) cc_final: 0.9318 (mtmm) REVERT: K 19 LEU cc_start: 0.9581 (mm) cc_final: 0.9242 (mm) REVERT: AA 106 LYS cc_start: 0.9451 (ptpt) cc_final: 0.9199 (ptpp) REVERT: AA 110 GLU cc_start: 0.9586 (tt0) cc_final: 0.9303 (mt-10) REVERT: AA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9472 (mmmm) REVERT: AA 119 LEU cc_start: 0.9629 (mt) cc_final: 0.9353 (mt) REVERT: AA 120 GLU cc_start: 0.9459 (pt0) cc_final: 0.9216 (pt0) REVERT: L 10 GLU cc_start: 0.9563 (tp30) cc_final: 0.9065 (mm-30) REVERT: L 20 GLU cc_start: 0.9428 (tm-30) cc_final: 0.9196 (tm-30) REVERT: L 24 GLU cc_start: 0.9496 (tp30) cc_final: 0.9064 (tm-30) REVERT: L 27 LYS cc_start: 0.9407 (tttt) cc_final: 0.9096 (ptmm) REVERT: BA 113 LYS cc_start: 0.9711 (mttt) cc_final: 0.9481 (mtpp) REVERT: BA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9449 (mmmm) REVERT: BA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9210 (mt) REVERT: M 6 LYS cc_start: 0.9507 (mttt) cc_final: 0.9120 (mtmm) REVERT: M 10 GLU cc_start: 0.9555 (tp30) cc_final: 0.8949 (mm-30) REVERT: M 13 LYS cc_start: 0.9598 (mtpt) cc_final: 0.9384 (mtpp) REVERT: M 24 GLU cc_start: 0.9503 (tp30) cc_final: 0.9051 (tm-30) REVERT: M 27 LYS cc_start: 0.9567 (tttt) cc_final: 0.9304 (ptmm) REVERT: CA 110 GLU cc_start: 0.9728 (tt0) cc_final: 0.9424 (tt0) REVERT: CA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9286 (mtmm) REVERT: CA 117 LYS cc_start: 0.9795 (mttm) cc_final: 0.9542 (mmmm) REVERT: CA 119 LEU cc_start: 0.9580 (mt) cc_final: 0.9304 (mt) REVERT: N 10 GLU cc_start: 0.9529 (tp30) cc_final: 0.9005 (mm-30) REVERT: N 19 LEU cc_start: 0.9573 (mm) cc_final: 0.9226 (mm) REVERT: DA 117 LYS cc_start: 0.9708 (mttm) cc_final: 0.9426 (mmmm) REVERT: DA 119 LEU cc_start: 0.9652 (mt) cc_final: 0.9434 (mt) REVERT: O 6 LYS cc_start: 0.9572 (mttm) cc_final: 0.9065 (mtmm) REVERT: O 10 GLU cc_start: 0.9545 (tp30) cc_final: 0.8866 (mm-30) REVERT: O 13 LYS cc_start: 0.9559 (mtpt) cc_final: 0.9223 (mtmm) REVERT: O 24 GLU cc_start: 0.9392 (tp30) cc_final: 0.8837 (tm-30) REVERT: O 27 LYS cc_start: 0.9506 (tttt) cc_final: 0.9284 (ptmm) REVERT: EA 101 GLN cc_start: 0.8973 (mp10) cc_final: 0.8753 (tp-100) REVERT: EA 117 LYS cc_start: 0.9640 (mmtp) cc_final: 0.9341 (mmmm) REVERT: EA 119 LEU cc_start: 0.9610 (mt) cc_final: 0.9371 (mt) REVERT: EA 120 GLU cc_start: 0.9288 (pt0) cc_final: 0.8935 (pt0) REVERT: EA 127 LYS cc_start: 0.8511 (ptpp) cc_final: 0.8296 (pttm) REVERT: P 6 LYS cc_start: 0.9676 (mttm) cc_final: 0.8972 (mtmm) REVERT: P 10 GLU cc_start: 0.9517 (tp30) cc_final: 0.8933 (mm-30) REVERT: P 19 LEU cc_start: 0.9655 (mm) cc_final: 0.9378 (mm) REVERT: P 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9255 (tm-30) REVERT: P 27 LYS cc_start: 0.9569 (tttt) cc_final: 0.9295 (ptmm) REVERT: FA 110 GLU cc_start: 0.9711 (tt0) cc_final: 0.9433 (tt0) REVERT: FA 113 LYS cc_start: 0.9646 (mttt) cc_final: 0.9364 (mtmm) REVERT: FA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9417 (mmmm) REVERT: FA 119 LEU cc_start: 0.9583 (mt) cc_final: 0.9288 (mt) REVERT: Q 10 GLU cc_start: 0.9446 (tp30) cc_final: 0.9078 (mm-30) REVERT: Q 20 GLU cc_start: 0.9334 (tm-30) cc_final: 0.9123 (tm-30) REVERT: Q 24 GLU cc_start: 0.9412 (tp30) cc_final: 0.9165 (tm-30) REVERT: GA 113 LYS cc_start: 0.9598 (mttt) cc_final: 0.9363 (mtpp) REVERT: GA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9402 (mmmm) REVERT: GA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9230 (mt) REVERT: GA 120 GLU cc_start: 0.9344 (pt0) cc_final: 0.9081 (pt0) REVERT: R 20 GLU cc_start: 0.9364 (tm-30) cc_final: 0.9129 (tm-30) REVERT: R 24 GLU cc_start: 0.9328 (tm-30) cc_final: 0.9091 (tm-30) REVERT: R 29 GLN cc_start: 0.7672 (mt0) cc_final: 0.7296 (tp-100) REVERT: HA 117 LYS cc_start: 0.9803 (mttm) cc_final: 0.9461 (mmmm) REVERT: HA 119 LEU cc_start: 0.9543 (mt) cc_final: 0.9176 (mt) REVERT: HA 125 ILE cc_start: 0.9337 (mm) cc_final: 0.9086 (tp) REVERT: S 13 LYS cc_start: 0.9595 (mtpt) cc_final: 0.9302 (mtmm) REVERT: S 20 GLU cc_start: 0.9264 (tm-30) cc_final: 0.8981 (tm-30) REVERT: S 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.9207 (tm-30) REVERT: IA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9435 (mmmm) REVERT: IA 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9180 (mt) REVERT: T 6 LYS cc_start: 0.9683 (mtmt) cc_final: 0.9111 (mtmm) REVERT: T 10 GLU cc_start: 0.9536 (tp30) cc_final: 0.9100 (mm-30) REVERT: T 20 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9179 (tm-30) REVERT: JA 113 LYS cc_start: 0.9648 (mttt) cc_final: 0.9372 (mtpp) REVERT: JA 117 LYS cc_start: 0.9644 (mmtp) cc_final: 0.9444 (mmmm) REVERT: JA 119 LEU cc_start: 0.9647 (mt) cc_final: 0.9323 (mt) REVERT: U 13 LYS cc_start: 0.9617 (mtpp) cc_final: 0.9286 (mtmm) REVERT: U 19 LEU cc_start: 0.9657 (mm) cc_final: 0.9351 (mm) REVERT: U 27 LYS cc_start: 0.9590 (tttt) cc_final: 0.9250 (ttpp) REVERT: KA 101 GLN cc_start: 0.8957 (mp10) cc_final: 0.8746 (tp-100) REVERT: KA 117 LYS cc_start: 0.9676 (mmtp) cc_final: 0.9406 (mmmm) REVERT: KA 119 LEU cc_start: 0.9626 (mt) cc_final: 0.9349 (mt) REVERT: V 6 LYS cc_start: 0.9671 (mttt) cc_final: 0.9090 (mtmm) REVERT: V 10 GLU cc_start: 0.9533 (tp30) cc_final: 0.8717 (mm-30) REVERT: V 13 LYS cc_start: 0.9606 (mtpp) cc_final: 0.9243 (mtmm) REVERT: V 24 GLU cc_start: 0.9442 (tp30) cc_final: 0.9020 (tm-30) REVERT: V 27 LYS cc_start: 0.9518 (tttt) cc_final: 0.9224 (ptmm) REVERT: LA 110 GLU cc_start: 0.9628 (tt0) cc_final: 0.9241 (mt-10) REVERT: LA 113 LYS cc_start: 0.9554 (mttt) cc_final: 0.9294 (mtmm) REVERT: LA 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9450 (mmmm) REVERT: LA 119 LEU cc_start: 0.9462 (mt) cc_final: 0.9231 (mt) REVERT: W 6 LYS cc_start: 0.9612 (mttm) cc_final: 0.9129 (mtmm) REVERT: W 10 GLU cc_start: 0.9571 (tp30) cc_final: 0.9033 (mm-30) REVERT: W 24 GLU cc_start: 0.9390 (tp30) cc_final: 0.9064 (tm-30) REVERT: W 27 LYS cc_start: 0.9561 (tttt) cc_final: 0.9348 (ptmm) REVERT: MA 113 LYS cc_start: 0.9600 (mttt) cc_final: 0.9300 (mtmm) REVERT: MA 117 LYS cc_start: 0.9737 (mttm) cc_final: 0.9403 (mmmm) REVERT: MA 119 LEU cc_start: 0.9601 (mt) cc_final: 0.9307 (mt) REVERT: X 19 LEU cc_start: 0.9604 (mm) cc_final: 0.9348 (mm) REVERT: X 24 GLU cc_start: 0.9561 (tp30) cc_final: 0.9279 (tm-30) REVERT: X 27 LYS cc_start: 0.9422 (tttt) cc_final: 0.9175 (ptmm) REVERT: NA 113 LYS cc_start: 0.9615 (mttt) cc_final: 0.9367 (mtpp) REVERT: NA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9444 (mmmm) REVERT: NA 119 LEU cc_start: 0.9485 (mt) cc_final: 0.9180 (mt) REVERT: Y 20 GLU cc_start: 0.9352 (tm-30) cc_final: 0.9091 (tm-30) REVERT: Y 24 GLU cc_start: 0.9549 (tp30) cc_final: 0.9070 (tm-30) REVERT: OA 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9363 (mmmm) REVERT: OA 119 LEU cc_start: 0.9471 (mt) cc_final: 0.9115 (mt) REVERT: OA 125 ILE cc_start: 0.9492 (mm) cc_final: 0.9279 (pt) REVERT: Z 13 LYS cc_start: 0.9603 (mtpt) cc_final: 0.9250 (mtmm) REVERT: Z 15 TYR cc_start: 0.9519 (t80) cc_final: 0.9036 (t80) REVERT: Z 19 LEU cc_start: 0.9640 (mm) cc_final: 0.9334 (mm) REVERT: PA 101 GLN cc_start: 0.8804 (OUTLIER) cc_final: 0.8565 (tp-100) REVERT: PA 110 GLU cc_start: 0.9582 (tt0) cc_final: 0.9238 (mt-10) REVERT: PA 113 LYS cc_start: 0.9722 (mttt) cc_final: 0.9373 (mtmm) REVERT: PA 119 LEU cc_start: 0.9670 (mt) cc_final: 0.9413 (mt) REVERT: a 13 LYS cc_start: 0.9587 (mtpt) cc_final: 0.9343 (mtmm) REVERT: a 24 GLU cc_start: 0.9294 (tp30) cc_final: 0.8821 (tm-30) REVERT: QA 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9480 (mtpp) REVERT: QA 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9434 (mmmm) REVERT: QA 119 LEU cc_start: 0.9620 (mt) cc_final: 0.9297 (mt) REVERT: b 6 LYS cc_start: 0.9588 (mttt) cc_final: 0.9135 (mtmt) REVERT: b 10 GLU cc_start: 0.9529 (tp30) cc_final: 0.9109 (mm-30) REVERT: b 20 GLU cc_start: 0.9397 (tm-30) cc_final: 0.9078 (tm-30) REVERT: b 24 GLU cc_start: 0.9475 (tp30) cc_final: 0.9025 (tm-30) REVERT: b 27 LYS cc_start: 0.9550 (tttt) cc_final: 0.9343 (ptmm) REVERT: RA 106 LYS cc_start: 0.9565 (ptpt) cc_final: 0.9301 (ptpp) REVERT: RA 119 LEU cc_start: 0.9525 (mt) cc_final: 0.9213 (mt) REVERT: c 19 LEU cc_start: 0.9614 (mm) cc_final: 0.9364 (mm) REVERT: c 24 GLU cc_start: 0.9522 (tp30) cc_final: 0.9188 (tp30) REVERT: c 27 LYS cc_start: 0.9468 (tttt) cc_final: 0.8983 (ttpp) REVERT: SA 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9412 (mmmm) REVERT: SA 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9278 (mt) REVERT: d 24 GLU cc_start: 0.9560 (tp30) cc_final: 0.9091 (tm-30) REVERT: TA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9394 (mtpp) REVERT: TA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9372 (mmmm) REVERT: TA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9156 (mt) REVERT: TA 125 ILE cc_start: 0.9419 (mm) cc_final: 0.9160 (pt) REVERT: e 10 GLU cc_start: 0.9465 (tp30) cc_final: 0.9258 (mm-30) REVERT: e 19 LEU cc_start: 0.9635 (mm) cc_final: 0.9307 (mm) REVERT: UA 110 GLU cc_start: 0.9663 (tt0) cc_final: 0.9143 (tp30) REVERT: UA 117 LYS cc_start: 0.9710 (mttm) cc_final: 0.9388 (mmmm) REVERT: UA 119 LEU cc_start: 0.9404 (mt) cc_final: 0.9121 (mt) REVERT: f 6 LYS cc_start: 0.9467 (mttt) cc_final: 0.9093 (mtmm) REVERT: f 10 GLU cc_start: 0.9586 (tp30) cc_final: 0.9094 (mm-30) REVERT: f 15 TYR cc_start: 0.9448 (t80) cc_final: 0.9191 (t80) REVERT: f 19 LEU cc_start: 0.9549 (mm) cc_final: 0.9230 (mm) REVERT: VA 117 LYS cc_start: 0.9657 (mmtp) cc_final: 0.9430 (mmmm) REVERT: VA 119 LEU cc_start: 0.9672 (mt) cc_final: 0.9442 (mt) REVERT: g 6 LYS cc_start: 0.9552 (mttt) cc_final: 0.9199 (mtpp) REVERT: g 10 GLU cc_start: 0.9401 (tp30) cc_final: 0.8942 (mm-30) REVERT: g 24 GLU cc_start: 0.9374 (tp30) cc_final: 0.8927 (tm-30) REVERT: WA 106 LYS cc_start: 0.9623 (ptpt) cc_final: 0.9413 (ptpp) REVERT: WA 117 LYS cc_start: 0.9661 (mttm) cc_final: 0.9425 (mmmm) REVERT: WA 119 LEU cc_start: 0.9415 (mt) cc_final: 0.9122 (mt) REVERT: WA 124 GLU cc_start: 0.9493 (mm-30) cc_final: 0.9278 (mm-30) REVERT: h 6 LYS cc_start: 0.9612 (mttt) cc_final: 0.9085 (mtmm) REVERT: h 10 GLU cc_start: 0.9568 (tp30) cc_final: 0.9028 (mm-30) REVERT: h 19 LEU cc_start: 0.9622 (mm) cc_final: 0.9345 (mm) REVERT: XA 110 GLU cc_start: 0.9640 (tt0) cc_final: 0.9408 (mt-10) REVERT: XA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9410 (mmmm) REVERT: XA 119 LEU cc_start: 0.9438 (mt) cc_final: 0.9130 (mt) REVERT: i 6 LYS cc_start: 0.9516 (mtpp) cc_final: 0.9229 (mtmm) REVERT: i 15 TYR cc_start: 0.9458 (t80) cc_final: 0.9245 (t80) REVERT: YA 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9155 (mt) REVERT: YA 120 GLU cc_start: 0.9430 (pt0) cc_final: 0.9209 (pt0) REVERT: j 6 LYS cc_start: 0.9659 (mtmt) cc_final: 0.9391 (mtmm) REVERT: j 20 GLU cc_start: 0.9431 (tm-30) cc_final: 0.9162 (tm-30) REVERT: j 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.9194 (tp30) REVERT: ZA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9398 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9322 (mt) REVERT: ZA 120 GLU cc_start: 0.9443 (pt0) cc_final: 0.9121 (pt0) REVERT: k 6 LYS cc_start: 0.9423 (mtmt) cc_final: 0.9074 (mtmm) REVERT: k 10 GLU cc_start: 0.9514 (tp30) cc_final: 0.9053 (mm-30) REVERT: k 13 LYS cc_start: 0.9626 (mtpt) cc_final: 0.9245 (mtmm) REVERT: k 17 LYS cc_start: 0.9728 (tttt) cc_final: 0.9487 (tppp) REVERT: k 20 GLU cc_start: 0.9275 (tm-30) cc_final: 0.8943 (tm-30) REVERT: aA 110 GLU cc_start: 0.9637 (tt0) cc_final: 0.9135 (tp30) REVERT: aA 113 LYS cc_start: 0.9654 (mttt) cc_final: 0.9445 (mtpp) REVERT: aA 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9385 (mmmm) REVERT: l 20 GLU cc_start: 0.8930 (tm-30) cc_final: 0.8649 (tm-30) REVERT: bA 117 LYS cc_start: 0.9703 (mmtp) cc_final: 0.9476 (mmmm) REVERT: bA 119 LEU cc_start: 0.9663 (mt) cc_final: 0.9455 (mt) REVERT: m 6 LYS cc_start: 0.9466 (mttt) cc_final: 0.8916 (mtmm) REVERT: m 10 GLU cc_start: 0.9502 (tp30) cc_final: 0.8990 (mm-30) REVERT: m 13 LYS cc_start: 0.9576 (mtpt) cc_final: 0.9352 (mtpp) REVERT: m 24 GLU cc_start: 0.9348 (tp30) cc_final: 0.9091 (tm-30) REVERT: cA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9508 (mmmm) REVERT: cA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9274 (mt) REVERT: cA 125 ILE cc_start: 0.9592 (mm) cc_final: 0.9373 (pt) REVERT: n 10 GLU cc_start: 0.9519 (tp30) cc_final: 0.9064 (mm-30) REVERT: n 15 TYR cc_start: 0.9573 (t80) cc_final: 0.9343 (t80) REVERT: n 19 LEU cc_start: 0.9613 (mm) cc_final: 0.9200 (mm) REVERT: dA 106 LYS cc_start: 0.9552 (ptpt) cc_final: 0.9339 (ptpp) REVERT: dA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9346 (mmmm) REVERT: dA 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9357 (mt) REVERT: o 24 GLU cc_start: 0.9559 (tp30) cc_final: 0.9184 (tm-30) REVERT: o 27 LYS cc_start: 0.9339 (tttt) cc_final: 0.9060 (ptmm) REVERT: eA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9372 (mmmm) REVERT: eA 119 LEU cc_start: 0.9485 (mt) cc_final: 0.9136 (mt) REVERT: eA 120 GLU cc_start: 0.9304 (pp20) cc_final: 0.9055 (pp20) REVERT: p 27 LYS cc_start: 0.9627 (tttt) cc_final: 0.9412 (ptmm) REVERT: fA 106 LYS cc_start: 0.9515 (ptpt) cc_final: 0.9173 (ptpp) REVERT: fA 110 GLU cc_start: 0.9577 (tt0) cc_final: 0.9176 (mt-10) REVERT: fA 113 LYS cc_start: 0.9558 (mttt) cc_final: 0.9289 (mtmm) REVERT: fA 117 LYS cc_start: 0.9773 (mttm) cc_final: 0.9384 (mmmm) REVERT: fA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9385 (mt) REVERT: q 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9059 (tm-30) REVERT: q 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9039 (tm-30) REVERT: q 27 LYS cc_start: 0.9440 (tttt) cc_final: 0.9240 (ptmm) REVERT: gA 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9395 (mmmm) REVERT: gA 119 LEU cc_start: 0.9355 (mt) cc_final: 0.9113 (mt) REVERT: r 6 LYS cc_start: 0.9601 (mttt) cc_final: 0.9355 (mtmt) REVERT: r 13 LYS cc_start: 0.9568 (mtpt) cc_final: 0.9310 (mtmm) REVERT: r 19 LEU cc_start: 0.9597 (mm) cc_final: 0.9350 (mm) REVERT: r 20 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8937 (tm-30) REVERT: hA 117 LYS cc_start: 0.9637 (mmtp) cc_final: 0.9389 (mmmm) REVERT: s 6 LYS cc_start: 0.9566 (mttt) cc_final: 0.9316 (mtmm) REVERT: s 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9181 (tm-30) REVERT: iA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9457 (mmmm) REVERT: iA 119 LEU cc_start: 0.9324 (mt) cc_final: 0.8944 (mt) REVERT: iA 125 ILE cc_start: 0.9482 (mm) cc_final: 0.9167 (tp) REVERT: t 13 LYS cc_start: 0.9662 (mtpt) cc_final: 0.9416 (mtmm) REVERT: t 20 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8918 (tm-30) REVERT: t 24 GLU cc_start: 0.9420 (tp30) cc_final: 0.8697 (tm-30) REVERT: t 25 ILE cc_start: 0.9395 (mt) cc_final: 0.9176 (mt) REVERT: jA 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9329 (mmmm) REVERT: jA 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9204 (mt) REVERT: u 29 GLN cc_start: 0.8300 (mt0) cc_final: 0.7953 (tp-100) REVERT: kA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9346 (tm-30) REVERT: kA 111 ILE cc_start: 0.9410 (mt) cc_final: 0.9123 (mt) REVERT: kA 119 LEU cc_start: 0.9555 (mt) cc_final: 0.9339 (mt) REVERT: v 6 LYS cc_start: 0.9626 (mttt) cc_final: 0.9222 (mtmm) REVERT: v 10 GLU cc_start: 0.9600 (tp30) cc_final: 0.9143 (mm-30) REVERT: lA 113 LYS cc_start: 0.9635 (mttt) cc_final: 0.9301 (mtpp) REVERT: lA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9333 (mmmm) REVERT: lA 119 LEU cc_start: 0.9613 (mt) cc_final: 0.9391 (mt) REVERT: w 6 LYS cc_start: 0.9337 (mtmm) cc_final: 0.8869 (mtmm) REVERT: w 10 GLU cc_start: 0.9593 (tp30) cc_final: 0.8902 (mm-30) REVERT: w 24 GLU cc_start: 0.9631 (tp30) cc_final: 0.9301 (tm-30) REVERT: w 27 LYS cc_start: 0.9563 (tttt) cc_final: 0.9304 (ptmm) REVERT: mA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9383 (mmmm) REVERT: x 15 TYR cc_start: 0.9470 (t80) cc_final: 0.9201 (t80) REVERT: x 19 LEU cc_start: 0.9720 (mm) cc_final: 0.9351 (mm) REVERT: x 20 GLU cc_start: 0.9230 (tm-30) cc_final: 0.8846 (tm-30) REVERT: nA 106 LYS cc_start: 0.9659 (ptpt) cc_final: 0.9214 (ptpp) REVERT: nA 110 GLU cc_start: 0.9548 (tt0) cc_final: 0.9140 (mt-10) REVERT: nA 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9335 (mttp) REVERT: nA 119 LEU cc_start: 0.9616 (mt) cc_final: 0.9389 (mt) REVERT: y 10 GLU cc_start: 0.9592 (tp30) cc_final: 0.9343 (mm-30) REVERT: y 24 GLU cc_start: 0.9519 (tp30) cc_final: 0.9197 (tm-30) REVERT: oA 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9426 (mtpp) REVERT: oA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9503 (mmmm) REVERT: oA 125 ILE cc_start: 0.9333 (mm) cc_final: 0.9097 (tp) REVERT: z 13 LYS cc_start: 0.9695 (mtpt) cc_final: 0.9417 (mtmm) REVERT: z 19 LEU cc_start: 0.9724 (mm) cc_final: 0.9320 (mm) REVERT: z 20 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9100 (tm-30) REVERT: z 24 GLU cc_start: 0.9678 (tp30) cc_final: 0.9138 (tm-30) REVERT: pA 106 LYS cc_start: 0.9565 (ptpt) cc_final: 0.9294 (ptpp) REVERT: pA 110 GLU cc_start: 0.9579 (tt0) cc_final: 0.9349 (mt-10) REVERT: pA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9382 (mmmm) REVERT: pA 119 LEU cc_start: 0.9500 (mt) cc_final: 0.9236 (mt) outliers start: 11 outliers final: 3 residues processed: 1510 average time/residue: 0.3932 time to fit residues: 869.3702 Evaluate side-chains 1219 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1215 time to evaluate : 3.005 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 104 optimal weight: 5.9990 chunk 58 optimal weight: 10.0000 chunk 157 optimal weight: 5.9990 chunk 128 optimal weight: 4.9990 chunk 52 optimal weight: 3.9990 chunk 189 optimal weight: 1.9990 chunk 204 optimal weight: 4.9990 chunk 168 optimal weight: 3.9990 chunk 187 optimal weight: 2.9990 chunk 64 optimal weight: 7.9990 chunk 151 optimal weight: 10.0000 overall best weight: 3.5990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 101 GLN OA 101 GLN ** UA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** WA 101 GLN ** aA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** cA 101 GLN eA 101 GLN iA 101 GLN mA 101 GLN oA 101 GLN pA 101 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.3529 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.028 23504 Z= 0.228 Angle : 0.488 4.254 31512 Z= 0.285 Chirality : 0.040 0.119 3848 Planarity : 0.002 0.010 3952 Dihedral : 3.630 13.397 3120 Min Nonbonded Distance : 2.496 Molprobity Statistics. All-atom Clashscore : 8.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.05 % Allowed : 4.95 % Favored : 95.01 % 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: 5.04 (0.13), residues: 2808 helix: 3.26 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISjA 122 TYR 0.022 0.002 TYR C 15 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1452 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1451 time to evaluate : 2.968 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.9547 (tp30) cc_final: 0.9248 (tm-30) REVERT: 0 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9447 (mtpp) REVERT: 0 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9547 (mmmm) REVERT: 0 119 LEU cc_start: 0.9506 (mt) cc_final: 0.9202 (mt) REVERT: B 10 GLU cc_start: 0.9536 (tp30) cc_final: 0.8838 (mm-30) REVERT: B 13 LYS cc_start: 0.9680 (mtpt) cc_final: 0.9357 (mtmm) REVERT: B 20 GLU cc_start: 0.9376 (tm-30) cc_final: 0.9157 (tm-30) REVERT: B 24 GLU cc_start: 0.9461 (tp30) cc_final: 0.8892 (tm-30) REVERT: B 25 ILE cc_start: 0.9487 (mt) cc_final: 0.9185 (mt) REVERT: B 29 GLN cc_start: 0.8183 (mt0) cc_final: 0.7934 (tp-100) REVERT: 1 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9466 (mmmm) REVERT: 1 119 LEU cc_start: 0.9586 (mt) cc_final: 0.9254 (mt) REVERT: C 13 LYS cc_start: 0.9660 (mtpt) cc_final: 0.9371 (mtmm) REVERT: C 24 GLU cc_start: 0.9683 (tp30) cc_final: 0.9349 (tm-30) REVERT: 2 106 LYS cc_start: 0.9620 (ptpt) cc_final: 0.9234 (ptpp) REVERT: 2 110 GLU cc_start: 0.9638 (tt0) cc_final: 0.9229 (mt-10) REVERT: 2 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9380 (mtmm) REVERT: 2 117 LYS cc_start: 0.9733 (mmtp) cc_final: 0.9503 (mmmm) REVERT: D 13 LYS cc_start: 0.9675 (mtpt) cc_final: 0.9411 (mtmm) REVERT: D 24 GLU cc_start: 0.9506 (tp30) cc_final: 0.9107 (tm-30) REVERT: D 25 ILE cc_start: 0.9465 (mt) cc_final: 0.9194 (mm) REVERT: D 27 LYS cc_start: 0.9560 (tttt) cc_final: 0.9240 (ptmm) REVERT: 3 106 LYS cc_start: 0.9651 (ptpt) cc_final: 0.9408 (ptpp) REVERT: 3 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9474 (mtpp) REVERT: 3 117 LYS cc_start: 0.9702 (mmtp) cc_final: 0.9470 (mmmm) REVERT: 3 119 LEU cc_start: 0.9634 (mt) cc_final: 0.9379 (mt) REVERT: E 6 LYS cc_start: 0.9685 (mttt) cc_final: 0.9174 (mttt) REVERT: E 10 GLU cc_start: 0.9581 (tp30) cc_final: 0.9163 (mm-30) REVERT: E 15 TYR cc_start: 0.9678 (t80) cc_final: 0.9337 (t80) REVERT: E 24 GLU cc_start: 0.9544 (tp30) cc_final: 0.9272 (tm-30) REVERT: E 27 LYS cc_start: 0.9459 (tttt) cc_final: 0.9238 (ptmm) REVERT: 4 106 LYS cc_start: 0.9551 (ptpt) cc_final: 0.9251 (ptpp) REVERT: 4 110 GLU cc_start: 0.9603 (tt0) cc_final: 0.9198 (mt-10) REVERT: 4 113 LYS cc_start: 0.9659 (mttt) cc_final: 0.9324 (mtmm) REVERT: 4 117 LYS cc_start: 0.9706 (mmtp) cc_final: 0.9462 (mmmm) REVERT: 4 119 LEU cc_start: 0.9638 (mt) cc_final: 0.9367 (mt) REVERT: F 6 LYS cc_start: 0.9598 (mtmt) cc_final: 0.9389 (mtmm) REVERT: F 24 GLU cc_start: 0.9405 (tm-30) cc_final: 0.9014 (tm-30) REVERT: F 27 LYS cc_start: 0.9480 (tttt) cc_final: 0.9190 (ptmm) REVERT: 5 106 LYS cc_start: 0.9473 (ptpp) cc_final: 0.9220 (ptpp) REVERT: 5 110 GLU cc_start: 0.9710 (tt0) cc_final: 0.9290 (mt-10) REVERT: 5 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9483 (mtmm) REVERT: 5 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9534 (mmmm) REVERT: 5 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9302 (mt) REVERT: G 6 LYS cc_start: 0.9533 (mttm) cc_final: 0.9198 (mttt) REVERT: G 20 GLU cc_start: 0.9329 (tm-30) cc_final: 0.9079 (tm-30) REVERT: G 24 GLU cc_start: 0.9442 (tp30) cc_final: 0.8931 (tm-30) REVERT: 6 117 LYS cc_start: 0.9702 (mmtp) cc_final: 0.9387 (mmmm) REVERT: 6 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9382 (mt) REVERT: H 13 LYS cc_start: 0.9610 (mtpt) cc_final: 0.9291 (mtmm) REVERT: H 20 GLU cc_start: 0.9355 (tm-30) cc_final: 0.9154 (tm-30) REVERT: H 24 GLU cc_start: 0.9610 (tp30) cc_final: 0.9210 (tm-30) REVERT: 7 110 GLU cc_start: 0.9667 (tt0) cc_final: 0.9264 (mt-10) REVERT: 7 117 LYS cc_start: 0.9725 (mmtp) cc_final: 0.9508 (mmmm) REVERT: 7 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9322 (mt) REVERT: I 6 LYS cc_start: 0.9646 (mttm) cc_final: 0.9339 (mtmm) REVERT: I 19 LEU cc_start: 0.9658 (mm) cc_final: 0.9440 (mm) REVERT: I 20 GLU cc_start: 0.9379 (tm-30) cc_final: 0.9024 (tm-30) REVERT: I 24 GLU cc_start: 0.9474 (tp30) cc_final: 0.8946 (tm-30) REVERT: 8 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9494 (mmmm) REVERT: 8 119 LEU cc_start: 0.9571 (mt) cc_final: 0.9295 (mt) REVERT: J 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9034 (tm-30) REVERT: J 24 GLU cc_start: 0.9475 (tp30) cc_final: 0.9094 (tm-30) REVERT: 9 117 LYS cc_start: 0.9708 (mttm) cc_final: 0.9281 (mmmm) REVERT: 9 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9310 (mt) REVERT: K 13 LYS cc_start: 0.9652 (mtpt) cc_final: 0.9331 (mtmm) REVERT: K 19 LEU cc_start: 0.9578 (mm) cc_final: 0.9278 (mm) REVERT: AA 110 GLU cc_start: 0.9624 (tt0) cc_final: 0.9251 (mt-10) REVERT: AA 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9539 (mmmm) REVERT: AA 119 LEU cc_start: 0.9611 (mt) cc_final: 0.9376 (mt) REVERT: AA 120 GLU cc_start: 0.9529 (pt0) cc_final: 0.9256 (pt0) REVERT: L 10 GLU cc_start: 0.9581 (tp30) cc_final: 0.9092 (mm-30) REVERT: L 20 GLU cc_start: 0.9454 (tm-30) cc_final: 0.9235 (tm-30) REVERT: L 24 GLU cc_start: 0.9503 (tp30) cc_final: 0.9068 (tm-30) REVERT: L 27 LYS cc_start: 0.9513 (tttt) cc_final: 0.9179 (ptmm) REVERT: BA 113 LYS cc_start: 0.9718 (mttt) cc_final: 0.9504 (mtpp) REVERT: BA 117 LYS cc_start: 0.9806 (mttm) cc_final: 0.9469 (mmmm) REVERT: BA 119 LEU cc_start: 0.9547 (mt) cc_final: 0.9268 (mt) REVERT: BA 125 ILE cc_start: 0.9400 (mm) cc_final: 0.9182 (pt) REVERT: M 6 LYS cc_start: 0.9530 (mttt) cc_final: 0.9054 (mtmm) REVERT: M 10 GLU cc_start: 0.9582 (tp30) cc_final: 0.8954 (mm-30) REVERT: M 13 LYS cc_start: 0.9600 (mtpt) cc_final: 0.9374 (mtpp) REVERT: M 24 GLU cc_start: 0.9537 (tp30) cc_final: 0.9314 (tm-30) REVERT: M 27 LYS cc_start: 0.9547 (tttt) cc_final: 0.9303 (ptmm) REVERT: CA 106 LYS cc_start: 0.9502 (ptpp) cc_final: 0.9102 (ptpp) REVERT: CA 113 LYS cc_start: 0.9651 (mttt) cc_final: 0.9321 (mtmm) REVERT: CA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9468 (mmmm) REVERT: N 10 GLU cc_start: 0.9539 (tp30) cc_final: 0.9002 (mm-30) REVERT: N 24 GLU cc_start: 0.9575 (tp30) cc_final: 0.9233 (tm-30) REVERT: DA 113 LYS cc_start: 0.9623 (mtpp) cc_final: 0.9285 (mtmm) REVERT: DA 117 LYS cc_start: 0.9703 (mttm) cc_final: 0.9435 (mmmm) REVERT: O 6 LYS cc_start: 0.9603 (mttm) cc_final: 0.9069 (mtmm) REVERT: O 10 GLU cc_start: 0.9577 (tp30) cc_final: 0.8862 (mm-30) REVERT: O 13 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9248 (mtmm) REVERT: O 24 GLU cc_start: 0.9447 (tp30) cc_final: 0.8912 (tm-30) REVERT: O 27 LYS cc_start: 0.9504 (tttt) cc_final: 0.9278 (ptmm) REVERT: EA 113 LYS cc_start: 0.9740 (mttt) cc_final: 0.9471 (mtmm) REVERT: EA 117 LYS cc_start: 0.9662 (mmtp) cc_final: 0.9405 (mmmm) REVERT: EA 119 LEU cc_start: 0.9627 (mt) cc_final: 0.9408 (mt) REVERT: P 6 LYS cc_start: 0.9701 (mttm) cc_final: 0.9437 (mtmm) REVERT: P 19 LEU cc_start: 0.9666 (mm) cc_final: 0.9361 (mm) REVERT: P 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9209 (tm-30) REVERT: P 27 LYS cc_start: 0.9570 (tttt) cc_final: 0.9351 (ptmm) REVERT: FA 110 GLU cc_start: 0.9688 (tt0) cc_final: 0.9435 (tt0) REVERT: FA 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9378 (mtmm) REVERT: FA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9425 (mmmm) REVERT: FA 119 LEU cc_start: 0.9620 (mt) cc_final: 0.9381 (mt) REVERT: FA 125 ILE cc_start: 0.9374 (mm) cc_final: 0.9101 (pt) REVERT: Q 10 GLU cc_start: 0.9409 (tp30) cc_final: 0.9062 (mm-30) REVERT: Q 20 GLU cc_start: 0.9359 (tm-30) cc_final: 0.9154 (tm-30) REVERT: Q 24 GLU cc_start: 0.9461 (tp30) cc_final: 0.8877 (tm-30) REVERT: GA 113 LYS cc_start: 0.9606 (mttt) cc_final: 0.9355 (mtpp) REVERT: GA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9402 (mmmm) REVERT: GA 119 LEU cc_start: 0.9601 (mt) cc_final: 0.9329 (mt) REVERT: GA 120 GLU cc_start: 0.9374 (pt0) cc_final: 0.9103 (pt0) REVERT: HA 106 LYS cc_start: 0.9522 (ptpp) cc_final: 0.9144 (ptpp) REVERT: HA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9444 (mmmm) REVERT: HA 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9242 (mt) REVERT: S 13 LYS cc_start: 0.9642 (mtpt) cc_final: 0.9361 (mtmm) REVERT: IA 113 LYS cc_start: 0.9647 (mtpp) cc_final: 0.9377 (mtpp) REVERT: IA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9456 (mmmm) REVERT: IA 119 LEU cc_start: 0.9567 (mt) cc_final: 0.9283 (mt) REVERT: T 6 LYS cc_start: 0.9677 (mtmt) cc_final: 0.9076 (mtmm) REVERT: T 10 GLU cc_start: 0.9577 (tp30) cc_final: 0.9127 (mm-30) REVERT: T 20 GLU cc_start: 0.9408 (tm-30) cc_final: 0.9190 (tm-30) REVERT: JA 113 LYS cc_start: 0.9656 (mttt) cc_final: 0.9412 (mtpp) REVERT: JA 117 LYS cc_start: 0.9669 (mmtp) cc_final: 0.9454 (mmmm) REVERT: JA 119 LEU cc_start: 0.9659 (mt) cc_final: 0.9379 (mt) REVERT: U 13 LYS cc_start: 0.9629 (mtpp) cc_final: 0.9316 (mtmm) REVERT: U 15 TYR cc_start: 0.9546 (t80) cc_final: 0.9326 (t80) REVERT: U 19 LEU cc_start: 0.9687 (mm) cc_final: 0.9305 (mm) REVERT: U 27 LYS cc_start: 0.9637 (tttt) cc_final: 0.9312 (ttpp) REVERT: KA 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9376 (mtmm) REVERT: KA 117 LYS cc_start: 0.9728 (mmtp) cc_final: 0.9464 (mmmm) REVERT: KA 119 LEU cc_start: 0.9601 (mt) cc_final: 0.9328 (mt) REVERT: V 6 LYS cc_start: 0.9670 (mttt) cc_final: 0.9169 (mtmm) REVERT: V 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.8802 (mm-30) REVERT: V 13 LYS cc_start: 0.9621 (mtpp) cc_final: 0.9310 (mtmm) REVERT: V 15 TYR cc_start: 0.9528 (t80) cc_final: 0.9238 (t80) REVERT: V 24 GLU cc_start: 0.9494 (tp30) cc_final: 0.9045 (tm-30) REVERT: V 27 LYS cc_start: 0.9503 (tttt) cc_final: 0.9218 (ptmm) REVERT: LA 110 GLU cc_start: 0.9659 (tt0) cc_final: 0.9256 (mt-10) REVERT: LA 113 LYS cc_start: 0.9615 (mttt) cc_final: 0.9377 (mtmm) REVERT: LA 117 LYS cc_start: 0.9761 (mttm) cc_final: 0.9384 (mmmm) REVERT: W 6 LYS cc_start: 0.9640 (mttm) cc_final: 0.9142 (mtmm) REVERT: W 10 GLU cc_start: 0.9586 (tp30) cc_final: 0.9045 (mm-30) REVERT: W 15 TYR cc_start: 0.9605 (t80) cc_final: 0.9305 (t80) REVERT: W 24 GLU cc_start: 0.9396 (tp30) cc_final: 0.9068 (tm-30) REVERT: W 27 LYS cc_start: 0.9597 (tttt) cc_final: 0.9275 (ptmm) REVERT: MA 110 GLU cc_start: 0.9658 (tt0) cc_final: 0.9208 (mt-10) REVERT: MA 113 LYS cc_start: 0.9598 (mttt) cc_final: 0.9301 (mtmm) REVERT: MA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9451 (mmmm) REVERT: MA 119 LEU cc_start: 0.9646 (mt) cc_final: 0.9289 (mt) REVERT: MA 120 GLU cc_start: 0.9294 (pt0) cc_final: 0.8990 (pt0) REVERT: MA 125 ILE cc_start: 0.9403 (mm) cc_final: 0.9189 (pt) REVERT: X 19 LEU cc_start: 0.9627 (mm) cc_final: 0.9422 (mm) REVERT: X 24 GLU cc_start: 0.9549 (tp30) cc_final: 0.9332 (tm-30) REVERT: X 27 LYS cc_start: 0.9478 (tttt) cc_final: 0.9258 (ptmm) REVERT: NA 113 LYS cc_start: 0.9632 (mttt) cc_final: 0.9413 (mtpp) REVERT: NA 117 LYS cc_start: 0.9766 (mttm) cc_final: 0.9470 (mmmm) REVERT: NA 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9147 (mt) REVERT: Y 20 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9082 (tm-30) REVERT: Y 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.9021 (tm-30) REVERT: OA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9502 (mmmm) REVERT: OA 119 LEU cc_start: 0.9528 (mt) cc_final: 0.9276 (mt) REVERT: OA 125 ILE cc_start: 0.9482 (mm) cc_final: 0.9256 (tp) REVERT: Z 13 LYS cc_start: 0.9665 (mtpt) cc_final: 0.9333 (mtmm) REVERT: Z 24 GLU cc_start: 0.9618 (tp30) cc_final: 0.9294 (tm-30) REVERT: PA 110 GLU cc_start: 0.9601 (tt0) cc_final: 0.9215 (mt-10) REVERT: PA 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9370 (mtmm) REVERT: PA 119 LEU cc_start: 0.9627 (mt) cc_final: 0.9391 (mt) REVERT: a 13 LYS cc_start: 0.9635 (mtpt) cc_final: 0.9376 (mtmm) REVERT: a 19 LEU cc_start: 0.9621 (mm) cc_final: 0.9405 (mm) REVERT: a 24 GLU cc_start: 0.9361 (tp30) cc_final: 0.8858 (tm-30) REVERT: QA 106 LYS cc_start: 0.9448 (ptpp) cc_final: 0.9091 (ptpp) REVERT: QA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9436 (mmmm) REVERT: QA 119 LEU cc_start: 0.9627 (mt) cc_final: 0.9317 (mt) REVERT: b 6 LYS cc_start: 0.9626 (mttt) cc_final: 0.9247 (mtmm) REVERT: b 10 GLU cc_start: 0.9557 (tp30) cc_final: 0.9106 (mm-30) REVERT: b 20 GLU cc_start: 0.9406 (tm-30) cc_final: 0.9079 (tm-30) REVERT: b 24 GLU cc_start: 0.9508 (tp30) cc_final: 0.9033 (tm-30) REVERT: b 27 LYS cc_start: 0.9610 (tttt) cc_final: 0.9354 (ptmm) REVERT: RA 117 LYS cc_start: 0.9736 (mmmm) cc_final: 0.9389 (mmmm) REVERT: RA 119 LEU cc_start: 0.9469 (mt) cc_final: 0.9265 (mt) REVERT: c 13 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9266 (mtmm) REVERT: c 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9142 (tp30) REVERT: c 27 LYS cc_start: 0.9533 (tttt) cc_final: 0.9093 (ttpp) REVERT: SA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9317 (mmmm) REVERT: SA 119 LEU cc_start: 0.9576 (mt) cc_final: 0.9331 (mt) REVERT: d 24 GLU cc_start: 0.9560 (tp30) cc_final: 0.9095 (tm-30) REVERT: TA 113 LYS cc_start: 0.9691 (mttt) cc_final: 0.9461 (mtpp) REVERT: TA 117 LYS cc_start: 0.9732 (mttm) cc_final: 0.9388 (mmmm) REVERT: TA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9101 (mt) REVERT: TA 124 GLU cc_start: 0.9627 (mm-30) cc_final: 0.9412 (mm-30) REVERT: e 10 GLU cc_start: 0.9509 (tp30) cc_final: 0.9269 (mm-30) REVERT: e 19 LEU cc_start: 0.9656 (mm) cc_final: 0.9277 (mm) REVERT: UA 110 GLU cc_start: 0.9682 (tt0) cc_final: 0.9198 (tp30) REVERT: UA 113 LYS cc_start: 0.9692 (mtpp) cc_final: 0.9472 (mtpp) REVERT: UA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9436 (mmmm) REVERT: UA 119 LEU cc_start: 0.9386 (mt) cc_final: 0.9041 (mt) REVERT: UA 124 GLU cc_start: 0.9290 (pp20) cc_final: 0.9052 (pp20) REVERT: f 6 LYS cc_start: 0.9555 (mttt) cc_final: 0.9128 (mtmm) REVERT: f 10 GLU cc_start: 0.9571 (tp30) cc_final: 0.9029 (mm-30) REVERT: f 24 GLU cc_start: 0.9640 (tp30) cc_final: 0.9327 (tm-30) REVERT: VA 113 LYS cc_start: 0.9651 (mttt) cc_final: 0.9263 (mttp) REVERT: VA 117 LYS cc_start: 0.9675 (mmtp) cc_final: 0.9447 (mmmm) REVERT: VA 119 LEU cc_start: 0.9686 (mt) cc_final: 0.9432 (mt) REVERT: g 6 LYS cc_start: 0.9594 (mttt) cc_final: 0.9253 (mtpp) REVERT: g 10 GLU cc_start: 0.9439 (tp30) cc_final: 0.8921 (mm-30) REVERT: g 24 GLU cc_start: 0.9382 (tp30) cc_final: 0.9011 (tm-30) REVERT: WA 106 LYS cc_start: 0.9629 (ptpt) cc_final: 0.9398 (ptpp) REVERT: WA 117 LYS cc_start: 0.9711 (mttm) cc_final: 0.9419 (mmmm) REVERT: WA 119 LEU cc_start: 0.9478 (mt) cc_final: 0.9195 (mt) REVERT: WA 120 GLU cc_start: 0.9423 (pt0) cc_final: 0.9200 (pt0) REVERT: h 6 LYS cc_start: 0.9625 (mttt) cc_final: 0.9091 (mtmm) REVERT: h 10 GLU cc_start: 0.9566 (tp30) cc_final: 0.9052 (mm-30) REVERT: h 19 LEU cc_start: 0.9639 (mm) cc_final: 0.9396 (mm) REVERT: XA 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.9364 (mt-10) REVERT: XA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9525 (mmmm) REVERT: XA 119 LEU cc_start: 0.9528 (mt) cc_final: 0.9299 (mt) REVERT: i 6 LYS cc_start: 0.9616 (mtpp) cc_final: 0.9321 (mtmm) REVERT: YA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9293 (mt) REVERT: j 6 LYS cc_start: 0.9688 (mtmt) cc_final: 0.9430 (mtmm) REVERT: j 20 GLU cc_start: 0.9397 (tm-30) cc_final: 0.9117 (tm-30) REVERT: j 24 GLU cc_start: 0.9522 (tp30) cc_final: 0.9274 (tp30) REVERT: ZA 106 LYS cc_start: 0.9543 (ptpp) cc_final: 0.9233 (ptpp) REVERT: ZA 110 GLU cc_start: 0.9644 (tt0) cc_final: 0.9343 (mt-10) REVERT: ZA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9479 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9639 (mt) cc_final: 0.9400 (mt) REVERT: k 10 GLU cc_start: 0.9556 (tp30) cc_final: 0.9096 (mm-30) REVERT: k 13 LYS cc_start: 0.9706 (mtpt) cc_final: 0.9343 (mtmm) REVERT: k 17 LYS cc_start: 0.9740 (tttt) cc_final: 0.9477 (tppp) REVERT: k 20 GLU cc_start: 0.9279 (tm-30) cc_final: 0.8968 (tm-30) REVERT: k 24 GLU cc_start: 0.9651 (tp30) cc_final: 0.9311 (tm-30) REVERT: aA 110 GLU cc_start: 0.9644 (tt0) cc_final: 0.9163 (tp30) REVERT: aA 113 LYS cc_start: 0.9707 (mttt) cc_final: 0.9483 (mtpp) REVERT: aA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9514 (mmmm) REVERT: l 20 GLU cc_start: 0.8975 (tm-30) cc_final: 0.8706 (tm-30) REVERT: bA 110 GLU cc_start: 0.9448 (mt-10) cc_final: 0.9226 (mt-10) REVERT: bA 113 LYS cc_start: 0.9672 (mttt) cc_final: 0.9385 (mttp) REVERT: bA 117 LYS cc_start: 0.9729 (mmtp) cc_final: 0.9488 (mmmm) REVERT: bA 119 LEU cc_start: 0.9702 (mt) cc_final: 0.9479 (mt) REVERT: m 6 LYS cc_start: 0.9503 (mttt) cc_final: 0.8961 (mtmm) REVERT: m 10 GLU cc_start: 0.9560 (tp30) cc_final: 0.9031 (mm-30) REVERT: m 13 LYS cc_start: 0.9684 (mtpt) cc_final: 0.9471 (mtpp) REVERT: m 24 GLU cc_start: 0.9337 (tp30) cc_final: 0.9071 (tm-30) REVERT: cA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9431 (mmmm) REVERT: cA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9249 (mt) REVERT: cA 120 GLU cc_start: 0.9374 (pt0) cc_final: 0.9055 (pt0) REVERT: n 10 GLU cc_start: 0.9561 (tp30) cc_final: 0.9083 (mm-30) REVERT: dA 106 LYS cc_start: 0.9522 (ptpt) cc_final: 0.9274 (ptpp) REVERT: dA 117 LYS cc_start: 0.9712 (mttm) cc_final: 0.9371 (mmmm) REVERT: o 24 GLU cc_start: 0.9545 (tp30) cc_final: 0.9171 (tm-30) REVERT: o 27 LYS cc_start: 0.9378 (tttt) cc_final: 0.9069 (ptmm) REVERT: eA 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9259 (mt) REVERT: p 24 GLU cc_start: 0.9671 (tp30) cc_final: 0.9233 (tm-30) REVERT: p 27 LYS cc_start: 0.9627 (tttt) cc_final: 0.9400 (ptmm) REVERT: fA 106 LYS cc_start: 0.9525 (ptpt) cc_final: 0.9187 (ptpp) REVERT: fA 110 GLU cc_start: 0.9605 (tt0) cc_final: 0.9198 (mt-10) REVERT: fA 113 LYS cc_start: 0.9583 (mttt) cc_final: 0.9305 (mtmm) REVERT: fA 117 LYS cc_start: 0.9723 (mttm) cc_final: 0.9271 (mmmm) REVERT: q 20 GLU cc_start: 0.9359 (tm-30) cc_final: 0.9090 (tm-30) REVERT: q 24 GLU cc_start: 0.9515 (tp30) cc_final: 0.9015 (tm-30) REVERT: q 27 LYS cc_start: 0.9501 (tttt) cc_final: 0.9250 (ptmm) REVERT: gA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9568 (mmmm) REVERT: gA 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9175 (mt) REVERT: r 13 LYS cc_start: 0.9645 (mtpt) cc_final: 0.9361 (mtmm) REVERT: r 20 GLU cc_start: 0.9299 (tm-30) cc_final: 0.8964 (tm-30) REVERT: hA 117 LYS cc_start: 0.9668 (mmtp) cc_final: 0.9409 (mmmm) REVERT: s 6 LYS cc_start: 0.9623 (mttt) cc_final: 0.9388 (mtmm) REVERT: s 24 GLU cc_start: 0.9413 (tp30) cc_final: 0.9205 (tm-30) REVERT: iA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9414 (mmmm) REVERT: iA 119 LEU cc_start: 0.9427 (mt) cc_final: 0.9121 (mt) REVERT: iA 125 ILE cc_start: 0.9525 (mm) cc_final: 0.9226 (tp) REVERT: t 13 LYS cc_start: 0.9712 (mtpt) cc_final: 0.9455 (mtmm) REVERT: t 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8981 (tm-30) REVERT: t 24 GLU cc_start: 0.9489 (tp30) cc_final: 0.8873 (tm-30) REVERT: jA 106 LYS cc_start: 0.9594 (ptpp) cc_final: 0.9291 (ptpp) REVERT: jA 110 GLU cc_start: 0.9753 (tt0) cc_final: 0.9306 (mt-10) REVERT: jA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9504 (mmmm) REVERT: jA 119 LEU cc_start: 0.9534 (mt) cc_final: 0.9197 (mt) REVERT: u 19 LEU cc_start: 0.9552 (mm) cc_final: 0.9304 (mm) REVERT: kA 113 LYS cc_start: 0.9566 (mtpp) cc_final: 0.9331 (mtpp) REVERT: v 6 LYS cc_start: 0.9643 (mttt) cc_final: 0.9224 (mtmm) REVERT: v 10 GLU cc_start: 0.9616 (tp30) cc_final: 0.9136 (mm-30) REVERT: lA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9382 (mtpp) REVERT: lA 117 LYS cc_start: 0.9761 (mttm) cc_final: 0.9443 (mmmm) REVERT: lA 119 LEU cc_start: 0.9617 (mt) cc_final: 0.9329 (mt) REVERT: w 10 GLU cc_start: 0.9614 (tp30) cc_final: 0.9378 (mm-30) REVERT: w 27 LYS cc_start: 0.9567 (tttt) cc_final: 0.9334 (ttpp) REVERT: mA 106 LYS cc_start: 0.9593 (ptpt) cc_final: 0.9341 (ptpp) REVERT: mA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9435 (mmmm) REVERT: x 15 TYR cc_start: 0.9536 (t80) cc_final: 0.9323 (t80) REVERT: x 19 LEU cc_start: 0.9740 (mm) cc_final: 0.9419 (mm) REVERT: x 24 GLU cc_start: 0.9489 (mm-30) cc_final: 0.9101 (tm-30) REVERT: nA 106 LYS cc_start: 0.9649 (ptpt) cc_final: 0.9210 (ptpp) REVERT: nA 110 GLU cc_start: 0.9603 (tt0) cc_final: 0.9127 (mt-10) REVERT: nA 113 LYS cc_start: 0.9693 (mttt) cc_final: 0.9319 (mttp) REVERT: nA 119 LEU cc_start: 0.9648 (mt) cc_final: 0.9409 (mt) REVERT: y 10 GLU cc_start: 0.9626 (tp30) cc_final: 0.9367 (mm-30) REVERT: y 15 TYR cc_start: 0.9624 (t80) cc_final: 0.9386 (t80) REVERT: y 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9214 (tm-30) REVERT: oA 113 LYS cc_start: 0.9778 (mttt) cc_final: 0.9505 (mtpp) REVERT: oA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9523 (mmmm) REVERT: oA 125 ILE cc_start: 0.9343 (mm) cc_final: 0.9096 (tp) REVERT: z 13 LYS cc_start: 0.9716 (mtpt) cc_final: 0.9447 (mtmm) REVERT: z 19 LEU cc_start: 0.9735 (mm) cc_final: 0.9423 (mm) REVERT: z 20 GLU cc_start: 0.9352 (tm-30) cc_final: 0.9143 (tm-30) REVERT: z 24 GLU cc_start: 0.9721 (tp30) cc_final: 0.9212 (tm-30) REVERT: pA 101 GLN cc_start: 0.8736 (OUTLIER) cc_final: 0.8480 (tp-100) REVERT: pA 110 GLU cc_start: 0.9639 (tt0) cc_final: 0.9396 (mt-10) REVERT: pA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9435 (mmmm) REVERT: pA 119 LEU cc_start: 0.9541 (mt) cc_final: 0.9248 (mt) outliers start: 1 outliers final: 0 residues processed: 1451 average time/residue: 0.4191 time to fit residues: 906.8565 Evaluate side-chains 1200 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1199 time to evaluate : 2.942 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 186 optimal weight: 5.9990 chunk 142 optimal weight: 6.9990 chunk 98 optimal weight: 3.9990 chunk 20 optimal weight: 4.9990 chunk 90 optimal weight: 9.9990 chunk 127 optimal weight: 9.9990 chunk 189 optimal weight: 4.9990 chunk 201 optimal weight: 1.9990 chunk 99 optimal weight: 2.9990 chunk 179 optimal weight: 9.9990 chunk 54 optimal weight: 9.9990 overall best weight: 3.7990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: UA 101 GLN ** aA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dA 122 HIS oA 101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8723 moved from start: 0.4032 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.032 23504 Z= 0.238 Angle : 0.527 4.470 31512 Z= 0.305 Chirality : 0.041 0.133 3848 Planarity : 0.002 0.011 3952 Dihedral : 3.725 13.370 3120 Min Nonbonded Distance : 2.469 Molprobity Statistics. All-atom Clashscore : 8.82 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 2.43 % Favored : 97.57 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 5.01 (0.13), residues: 2808 helix: 3.24 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.002 HISMA 122 TYR 0.025 0.002 TYR q 15 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1453 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1453 time to evaluate : 2.797 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.9548 (tp30) cc_final: 0.9290 (tm-30) REVERT: 0 105 LEU cc_start: 0.9604 (mp) cc_final: 0.9377 (mp) REVERT: 0 106 LYS cc_start: 0.9476 (ptpp) cc_final: 0.9138 (ptpp) REVERT: 0 113 LYS cc_start: 0.9714 (mttt) cc_final: 0.9447 (mtpp) REVERT: 0 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9448 (mmmm) REVERT: 0 119 LEU cc_start: 0.9517 (mt) cc_final: 0.9207 (mt) REVERT: B 10 GLU cc_start: 0.9554 (tp30) cc_final: 0.8899 (mm-30) REVERT: B 13 LYS cc_start: 0.9660 (mtpt) cc_final: 0.9392 (mtmm) REVERT: B 20 GLU cc_start: 0.9394 (tm-30) cc_final: 0.9117 (tm-30) REVERT: B 24 GLU cc_start: 0.9494 (tp30) cc_final: 0.8952 (tm-30) REVERT: B 25 ILE cc_start: 0.9516 (mt) cc_final: 0.9200 (mt) REVERT: B 26 LEU cc_start: 0.9527 (mm) cc_final: 0.9303 (mm) REVERT: B 29 GLN cc_start: 0.8008 (mt0) cc_final: 0.7735 (tp-100) REVERT: 1 113 LYS cc_start: 0.9703 (mtpp) cc_final: 0.9482 (mtpp) REVERT: 1 117 LYS cc_start: 0.9732 (mttm) cc_final: 0.9435 (mmmm) REVERT: 1 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9211 (mt) REVERT: C 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9408 (mtmm) REVERT: C 24 GLU cc_start: 0.9679 (tp30) cc_final: 0.9379 (tm-30) REVERT: 2 110 GLU cc_start: 0.9622 (tt0) cc_final: 0.9285 (mt-10) REVERT: 2 113 LYS cc_start: 0.9738 (mttt) cc_final: 0.9425 (mtmm) REVERT: 2 117 LYS cc_start: 0.9725 (mmtp) cc_final: 0.9522 (mmmm) REVERT: 2 119 LEU cc_start: 0.9547 (mt) cc_final: 0.9251 (mt) REVERT: D 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9418 (mtmm) REVERT: D 15 TYR cc_start: 0.9636 (t80) cc_final: 0.9411 (t80) REVERT: D 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9162 (tm-30) REVERT: D 27 LYS cc_start: 0.9543 (tttt) cc_final: 0.9230 (ptmm) REVERT: 3 106 LYS cc_start: 0.9641 (ptpt) cc_final: 0.9400 (ptpp) REVERT: 3 113 LYS cc_start: 0.9690 (mttt) cc_final: 0.9472 (mtpp) REVERT: 3 117 LYS cc_start: 0.9708 (mmtp) cc_final: 0.9466 (mmmm) REVERT: 3 119 LEU cc_start: 0.9567 (mt) cc_final: 0.9305 (mt) REVERT: E 13 LYS cc_start: 0.9701 (mtpp) cc_final: 0.9384 (mtmm) REVERT: E 15 TYR cc_start: 0.9645 (t80) cc_final: 0.9397 (t80) REVERT: E 24 GLU cc_start: 0.9535 (tp30) cc_final: 0.9252 (tm-30) REVERT: E 27 LYS cc_start: 0.9495 (tttt) cc_final: 0.9243 (ptmm) REVERT: 4 106 LYS cc_start: 0.9577 (ptpt) cc_final: 0.9326 (ptpp) REVERT: 4 110 GLU cc_start: 0.9623 (tt0) cc_final: 0.9209 (mt-10) REVERT: 4 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9347 (mtmm) REVERT: 4 117 LYS cc_start: 0.9738 (mmtp) cc_final: 0.9498 (mmmm) REVERT: 4 119 LEU cc_start: 0.9623 (mt) cc_final: 0.9381 (mt) REVERT: F 6 LYS cc_start: 0.9613 (mtmt) cc_final: 0.9008 (mtmm) REVERT: F 10 GLU cc_start: 0.9578 (tp30) cc_final: 0.8993 (mm-30) REVERT: F 19 LEU cc_start: 0.9591 (mm) cc_final: 0.9302 (mm) REVERT: F 24 GLU cc_start: 0.9476 (tm-30) cc_final: 0.9009 (tm-30) REVERT: F 27 LYS cc_start: 0.9477 (tttt) cc_final: 0.9129 (ptmm) REVERT: 5 110 GLU cc_start: 0.9701 (tt0) cc_final: 0.9261 (mt-10) REVERT: 5 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9461 (mtmm) REVERT: 5 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9511 (mmmm) REVERT: 5 119 LEU cc_start: 0.9568 (mt) cc_final: 0.9272 (mt) REVERT: G 6 LYS cc_start: 0.9593 (mttm) cc_final: 0.9030 (mttt) REVERT: G 10 GLU cc_start: 0.9508 (mm-30) cc_final: 0.8985 (mm-30) REVERT: G 20 GLU cc_start: 0.9302 (tm-30) cc_final: 0.9059 (tm-30) REVERT: G 24 GLU cc_start: 0.9429 (tp30) cc_final: 0.8928 (tm-30) REVERT: 6 117 LYS cc_start: 0.9666 (mmtp) cc_final: 0.9340 (mmmm) REVERT: 6 119 LEU cc_start: 0.9515 (mt) cc_final: 0.9248 (mt) REVERT: H 13 LYS cc_start: 0.9631 (mtpt) cc_final: 0.9351 (mtmm) REVERT: H 20 GLU cc_start: 0.9291 (tm-30) cc_final: 0.9077 (tm-30) REVERT: H 24 GLU cc_start: 0.9621 (tp30) cc_final: 0.9224 (tm-30) REVERT: 7 117 LYS cc_start: 0.9726 (mmtp) cc_final: 0.9445 (mmmm) REVERT: 7 119 LEU cc_start: 0.9487 (mt) cc_final: 0.9219 (mt) REVERT: I 6 LYS cc_start: 0.9654 (mttm) cc_final: 0.8999 (mtmm) REVERT: I 10 GLU cc_start: 0.9509 (tp30) cc_final: 0.9047 (mm-30) REVERT: I 19 LEU cc_start: 0.9608 (mm) cc_final: 0.9397 (mm) REVERT: I 20 GLU cc_start: 0.9411 (tm-30) cc_final: 0.9054 (tm-30) REVERT: I 24 GLU cc_start: 0.9499 (tp30) cc_final: 0.8971 (tm-30) REVERT: 8 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9318 (mtmm) REVERT: 8 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9440 (mmmm) REVERT: 8 119 LEU cc_start: 0.9521 (mt) cc_final: 0.9257 (mt) REVERT: J 20 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9041 (tm-30) REVERT: J 24 GLU cc_start: 0.9510 (tp30) cc_final: 0.9109 (tm-30) REVERT: 9 117 LYS cc_start: 0.9703 (mttm) cc_final: 0.9267 (mmmm) REVERT: 9 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9276 (mt) REVERT: K 13 LYS cc_start: 0.9619 (mtpt) cc_final: 0.9341 (mtmm) REVERT: K 19 LEU cc_start: 0.9595 (mm) cc_final: 0.9270 (mm) REVERT: K 20 GLU cc_start: 0.9288 (tm-30) cc_final: 0.9066 (tm-30) REVERT: AA 110 GLU cc_start: 0.9636 (tt0) cc_final: 0.9261 (mt-10) REVERT: AA 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9550 (mmmm) REVERT: AA 119 LEU cc_start: 0.9596 (mt) cc_final: 0.9336 (mt) REVERT: AA 120 GLU cc_start: 0.9465 (pt0) cc_final: 0.9212 (pt0) REVERT: L 10 GLU cc_start: 0.9589 (tp30) cc_final: 0.9098 (mm-30) REVERT: L 20 GLU cc_start: 0.9388 (tm-30) cc_final: 0.9162 (tm-30) REVERT: L 24 GLU cc_start: 0.9510 (tp30) cc_final: 0.9038 (tm-30) REVERT: L 27 LYS cc_start: 0.9551 (tttt) cc_final: 0.9175 (ptmm) REVERT: BA 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9496 (mtpp) REVERT: BA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9478 (mmmm) REVERT: BA 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9217 (mt) REVERT: BA 125 ILE cc_start: 0.9386 (mm) cc_final: 0.9159 (pt) REVERT: M 13 LYS cc_start: 0.9660 (mtpt) cc_final: 0.9456 (mtpp) REVERT: M 24 GLU cc_start: 0.9569 (tp30) cc_final: 0.9352 (tm-30) REVERT: M 27 LYS cc_start: 0.9545 (tttt) cc_final: 0.9312 (ptmm) REVERT: CA 106 LYS cc_start: 0.9492 (ptpp) cc_final: 0.9106 (ptpp) REVERT: CA 113 LYS cc_start: 0.9646 (mttt) cc_final: 0.9325 (mtmm) REVERT: CA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9487 (mmmm) REVERT: CA 119 LEU cc_start: 0.9538 (mt) cc_final: 0.9294 (mt) REVERT: N 10 GLU cc_start: 0.9547 (tp30) cc_final: 0.8980 (mm-30) REVERT: N 15 TYR cc_start: 0.9600 (t80) cc_final: 0.9185 (t80) REVERT: N 24 GLU cc_start: 0.9579 (tp30) cc_final: 0.9215 (tm-30) REVERT: DA 113 LYS cc_start: 0.9577 (mtpp) cc_final: 0.9038 (mtmm) REVERT: DA 117 LYS cc_start: 0.9670 (mttm) cc_final: 0.9400 (mmmm) REVERT: DA 119 LEU cc_start: 0.9647 (mt) cc_final: 0.9398 (mt) REVERT: DA 124 GLU cc_start: 0.9531 (mm-30) cc_final: 0.9320 (mm-30) REVERT: O 6 LYS cc_start: 0.9615 (mttm) cc_final: 0.9306 (mttt) REVERT: O 13 LYS cc_start: 0.9603 (mtpt) cc_final: 0.9255 (mtmm) REVERT: O 24 GLU cc_start: 0.9502 (tp30) cc_final: 0.8987 (tm-30) REVERT: O 26 LEU cc_start: 0.9587 (mm) cc_final: 0.9291 (mm) REVERT: O 27 LYS cc_start: 0.9537 (tttt) cc_final: 0.9333 (ttmm) REVERT: EA 113 LYS cc_start: 0.9692 (mttt) cc_final: 0.9415 (mtmm) REVERT: EA 117 LYS cc_start: 0.9673 (mmtp) cc_final: 0.9442 (mmmm) REVERT: EA 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9317 (mt) REVERT: P 6 LYS cc_start: 0.9708 (mttm) cc_final: 0.9017 (mtmm) REVERT: P 10 GLU cc_start: 0.9560 (tp30) cc_final: 0.8911 (mm-30) REVERT: P 19 LEU cc_start: 0.9692 (mm) cc_final: 0.9385 (mm) REVERT: P 24 GLU cc_start: 0.9550 (tp30) cc_final: 0.9194 (tm-30) REVERT: P 27 LYS cc_start: 0.9575 (tttt) cc_final: 0.9343 (ptmm) REVERT: FA 110 GLU cc_start: 0.9686 (tt0) cc_final: 0.9476 (tt0) REVERT: FA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9404 (mtmm) REVERT: FA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9440 (mmmm) REVERT: FA 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9293 (mt) REVERT: FA 125 ILE cc_start: 0.9383 (mm) cc_final: 0.9082 (pt) REVERT: Q 10 GLU cc_start: 0.9407 (tp30) cc_final: 0.9052 (mm-30) REVERT: Q 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9113 (tm-30) REVERT: Q 24 GLU cc_start: 0.9482 (tp30) cc_final: 0.8987 (tm-30) REVERT: Q 27 LYS cc_start: 0.9469 (ttpp) cc_final: 0.9250 (ttpp) REVERT: GA 113 LYS cc_start: 0.9629 (mttt) cc_final: 0.9396 (mtpp) REVERT: GA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9436 (mmmm) REVERT: GA 119 LEU cc_start: 0.9587 (mt) cc_final: 0.9333 (mt) REVERT: GA 120 GLU cc_start: 0.9428 (pt0) cc_final: 0.9097 (pt0) REVERT: R 6 LYS cc_start: 0.9400 (mtmm) cc_final: 0.9077 (mtmm) REVERT: HA 106 LYS cc_start: 0.9514 (ptpp) cc_final: 0.9135 (ptpp) REVERT: HA 117 LYS cc_start: 0.9824 (mttm) cc_final: 0.9486 (mmmm) REVERT: HA 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9126 (mt) REVERT: HA 125 ILE cc_start: 0.9435 (mm) cc_final: 0.9147 (pt) REVERT: S 13 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9361 (mtmm) REVERT: S 20 GLU cc_start: 0.9225 (tm-30) cc_final: 0.8983 (tm-30) REVERT: IA 113 LYS cc_start: 0.9644 (mtpp) cc_final: 0.9401 (mtpp) REVERT: IA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9441 (mmmm) REVERT: IA 119 LEU cc_start: 0.9525 (mt) cc_final: 0.9231 (mt) REVERT: T 6 LYS cc_start: 0.9664 (mtmt) cc_final: 0.9040 (mtmm) REVERT: T 10 GLU cc_start: 0.9581 (tp30) cc_final: 0.9057 (mm-30) REVERT: T 20 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9154 (tm-30) REVERT: T 26 LEU cc_start: 0.9467 (mm) cc_final: 0.9180 (mm) REVERT: JA 106 LYS cc_start: 0.9478 (ptpp) cc_final: 0.9256 (ptpp) REVERT: JA 113 LYS cc_start: 0.9659 (mttt) cc_final: 0.9428 (mtpp) REVERT: JA 117 LYS cc_start: 0.9712 (mmtp) cc_final: 0.9382 (mmmm) REVERT: JA 119 LEU cc_start: 0.9623 (mt) cc_final: 0.9403 (mt) REVERT: JA 120 GLU cc_start: 0.9366 (pt0) cc_final: 0.9163 (pp20) REVERT: U 13 LYS cc_start: 0.9633 (mtpp) cc_final: 0.9311 (mtmm) REVERT: U 19 LEU cc_start: 0.9673 (mm) cc_final: 0.9328 (mm) REVERT: KA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9423 (mtmm) REVERT: KA 117 LYS cc_start: 0.9714 (mmtp) cc_final: 0.9451 (mmmm) REVERT: KA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9301 (mt) REVERT: V 10 GLU cc_start: 0.9573 (tp30) cc_final: 0.8863 (mm-30) REVERT: V 13 LYS cc_start: 0.9634 (mtpp) cc_final: 0.9306 (mtmm) REVERT: V 15 TYR cc_start: 0.9573 (t80) cc_final: 0.9262 (t80) REVERT: V 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.9083 (tm-30) REVERT: V 27 LYS cc_start: 0.9497 (tttt) cc_final: 0.9185 (ptmm) REVERT: LA 110 GLU cc_start: 0.9680 (tt0) cc_final: 0.9295 (mp0) REVERT: LA 113 LYS cc_start: 0.9619 (mttt) cc_final: 0.9356 (mtmm) REVERT: LA 119 LEU cc_start: 0.9501 (mt) cc_final: 0.9203 (mt) REVERT: W 6 LYS cc_start: 0.9671 (mttm) cc_final: 0.9155 (mtmm) REVERT: W 10 GLU cc_start: 0.9584 (tp30) cc_final: 0.9041 (mm-30) REVERT: W 15 TYR cc_start: 0.9599 (t80) cc_final: 0.9366 (t80) REVERT: W 24 GLU cc_start: 0.9415 (tp30) cc_final: 0.9052 (tm-30) REVERT: W 27 LYS cc_start: 0.9582 (tttt) cc_final: 0.9277 (ptmm) REVERT: MA 110 GLU cc_start: 0.9663 (tt0) cc_final: 0.9150 (mt-10) REVERT: MA 113 LYS cc_start: 0.9601 (mttt) cc_final: 0.9285 (mtmm) REVERT: MA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9464 (mmmm) REVERT: MA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9306 (mt) REVERT: MA 120 GLU cc_start: 0.9358 (pt0) cc_final: 0.9012 (pt0) REVERT: X 27 LYS cc_start: 0.9491 (tttt) cc_final: 0.9274 (ptmm) REVERT: NA 113 LYS cc_start: 0.9635 (mttt) cc_final: 0.9406 (mtpp) REVERT: NA 117 LYS cc_start: 0.9745 (mttm) cc_final: 0.9441 (mmmm) REVERT: NA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9294 (mt) REVERT: NA 124 GLU cc_start: 0.9573 (mm-30) cc_final: 0.9262 (mm-30) REVERT: Y 10 GLU cc_start: 0.9536 (mm-30) cc_final: 0.8982 (mm-30) REVERT: Y 20 GLU cc_start: 0.9364 (tm-30) cc_final: 0.9067 (tm-30) REVERT: Y 24 GLU cc_start: 0.9526 (tp30) cc_final: 0.9020 (tm-30) REVERT: OA 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9260 (mt) REVERT: OA 127 LYS cc_start: 0.9549 (ptmm) cc_final: 0.9341 (pttm) REVERT: Z 13 LYS cc_start: 0.9703 (mtpt) cc_final: 0.9360 (mtmm) REVERT: Z 19 LEU cc_start: 0.9666 (mm) cc_final: 0.9446 (mm) REVERT: Z 24 GLU cc_start: 0.9620 (tp30) cc_final: 0.9314 (tm-30) REVERT: PA 110 GLU cc_start: 0.9652 (tt0) cc_final: 0.9189 (mt-10) REVERT: PA 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9342 (mtmm) REVERT: PA 117 LYS cc_start: 0.9653 (mmtp) cc_final: 0.9389 (mmmm) REVERT: PA 119 LEU cc_start: 0.9629 (mt) cc_final: 0.9388 (mt) REVERT: a 13 LYS cc_start: 0.9660 (mtpt) cc_final: 0.9395 (mtmm) REVERT: a 24 GLU cc_start: 0.9342 (tp30) cc_final: 0.8890 (tm-30) REVERT: QA 110 GLU cc_start: 0.9704 (mt-10) cc_final: 0.9414 (mt-10) REVERT: QA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9427 (mmmm) REVERT: QA 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9258 (mt) REVERT: b 6 LYS cc_start: 0.9630 (mttt) cc_final: 0.9234 (mtmm) REVERT: b 10 GLU cc_start: 0.9536 (tp30) cc_final: 0.9080 (mm-30) REVERT: b 20 GLU cc_start: 0.9383 (tm-30) cc_final: 0.9043 (tm-30) REVERT: b 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9132 (tm-30) REVERT: RA 117 LYS cc_start: 0.9728 (mmmm) cc_final: 0.9441 (mmmm) REVERT: RA 119 LEU cc_start: 0.9415 (mt) cc_final: 0.9069 (mt) REVERT: c 19 LEU cc_start: 0.9642 (mm) cc_final: 0.9373 (mm) REVERT: c 20 GLU cc_start: 0.9366 (tm-30) cc_final: 0.9026 (tm-30) REVERT: c 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9259 (tm-30) REVERT: c 27 LYS cc_start: 0.9513 (tttt) cc_final: 0.9190 (ttpp) REVERT: SA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9409 (mmmm) REVERT: SA 119 LEU cc_start: 0.9489 (mt) cc_final: 0.9280 (mt) REVERT: d 6 LYS cc_start: 0.9657 (mtpp) cc_final: 0.9130 (mtmm) REVERT: d 10 GLU cc_start: 0.9510 (mm-30) cc_final: 0.8899 (mm-30) REVERT: d 24 GLU cc_start: 0.9532 (tp30) cc_final: 0.9028 (tm-30) REVERT: TA 113 LYS cc_start: 0.9684 (mttt) cc_final: 0.9429 (mtpp) REVERT: TA 117 LYS cc_start: 0.9726 (mttm) cc_final: 0.9364 (mmmm) REVERT: TA 119 LEU cc_start: 0.9455 (mt) cc_final: 0.9065 (mt) REVERT: TA 124 GLU cc_start: 0.9589 (mm-30) cc_final: 0.9325 (mm-30) REVERT: e 10 GLU cc_start: 0.9539 (tp30) cc_final: 0.9306 (mm-30) REVERT: e 19 LEU cc_start: 0.9630 (mm) cc_final: 0.9229 (mm) REVERT: UA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9447 (mmmm) REVERT: UA 119 LEU cc_start: 0.9366 (mt) cc_final: 0.9014 (mt) REVERT: f 6 LYS cc_start: 0.9575 (mttt) cc_final: 0.9162 (mtmm) REVERT: f 10 GLU cc_start: 0.9564 (tp30) cc_final: 0.8985 (mm-30) REVERT: f 24 GLU cc_start: 0.9658 (tp30) cc_final: 0.9374 (tm-30) REVERT: VA 113 LYS cc_start: 0.9646 (mttt) cc_final: 0.9300 (mtmm) REVERT: VA 117 LYS cc_start: 0.9714 (mmtp) cc_final: 0.9395 (mmmm) REVERT: VA 119 LEU cc_start: 0.9596 (mt) cc_final: 0.9367 (mt) REVERT: VA 127 LYS cc_start: 0.8795 (pttm) cc_final: 0.8586 (ptpp) REVERT: g 6 LYS cc_start: 0.9605 (mttt) cc_final: 0.9264 (mtpp) REVERT: g 10 GLU cc_start: 0.9447 (tp30) cc_final: 0.8933 (mm-30) REVERT: g 24 GLU cc_start: 0.9364 (tp30) cc_final: 0.9052 (tm-30) REVERT: WA 117 LYS cc_start: 0.9726 (mttm) cc_final: 0.9415 (mmmm) REVERT: WA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9158 (mt) REVERT: WA 120 GLU cc_start: 0.9452 (pt0) cc_final: 0.9197 (pt0) REVERT: h 6 LYS cc_start: 0.9635 (mttt) cc_final: 0.9105 (mtmm) REVERT: h 10 GLU cc_start: 0.9577 (tp30) cc_final: 0.9028 (mm-30) REVERT: h 19 LEU cc_start: 0.9645 (mm) cc_final: 0.9282 (mm) REVERT: XA 110 GLU cc_start: 0.9649 (tt0) cc_final: 0.9375 (mt-10) REVERT: XA 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9389 (mmmm) REVERT: i 6 LYS cc_start: 0.9621 (mtpp) cc_final: 0.9353 (mtmm) REVERT: i 24 GLU cc_start: 0.9437 (tp30) cc_final: 0.9024 (tm-30) REVERT: YA 119 LEU cc_start: 0.9632 (mt) cc_final: 0.9284 (mt) REVERT: j 6 LYS cc_start: 0.9678 (mtmt) cc_final: 0.9417 (mtmm) REVERT: j 19 LEU cc_start: 0.9587 (mm) cc_final: 0.9363 (mm) REVERT: j 20 GLU cc_start: 0.9352 (tm-30) cc_final: 0.9024 (tm-30) REVERT: j 24 GLU cc_start: 0.9556 (tp30) cc_final: 0.9299 (tp30) REVERT: ZA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9405 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9312 (mt) REVERT: ZA 120 GLU cc_start: 0.9516 (pt0) cc_final: 0.9203 (pt0) REVERT: k 17 LYS cc_start: 0.9726 (tttt) cc_final: 0.9487 (tppp) REVERT: k 20 GLU cc_start: 0.9239 (tm-30) cc_final: 0.8936 (tm-30) REVERT: k 24 GLU cc_start: 0.9635 (tp30) cc_final: 0.9164 (tp30) REVERT: aA 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9184 (tp30) REVERT: aA 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9471 (mtpp) REVERT: aA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9479 (mmmm) REVERT: l 20 GLU cc_start: 0.9046 (tm-30) cc_final: 0.8743 (tm-30) REVERT: bA 110 GLU cc_start: 0.9455 (mt-10) cc_final: 0.9161 (mt-10) REVERT: bA 113 LYS cc_start: 0.9650 (mttt) cc_final: 0.9393 (mttp) REVERT: bA 117 LYS cc_start: 0.9711 (mmtp) cc_final: 0.9408 (mmmm) REVERT: m 6 LYS cc_start: 0.9524 (mttt) cc_final: 0.9006 (mtmm) REVERT: m 10 GLU cc_start: 0.9571 (tp30) cc_final: 0.9044 (mm-30) REVERT: m 13 LYS cc_start: 0.9665 (mtpt) cc_final: 0.9402 (mtpp) REVERT: cA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9470 (mmmm) REVERT: cA 119 LEU cc_start: 0.9557 (mt) cc_final: 0.9276 (mt) REVERT: cA 120 GLU cc_start: 0.9382 (pt0) cc_final: 0.9062 (pt0) REVERT: n 24 GLU cc_start: 0.9574 (mm-30) cc_final: 0.9121 (tm-30) REVERT: dA 106 LYS cc_start: 0.9518 (ptpt) cc_final: 0.9218 (ptpp) REVERT: dA 110 GLU cc_start: 0.9695 (mt-10) cc_final: 0.9427 (mt-10) REVERT: dA 119 LEU cc_start: 0.9580 (mt) cc_final: 0.9330 (mt) REVERT: o 24 GLU cc_start: 0.9544 (tp30) cc_final: 0.9150 (tm-30) REVERT: o 27 LYS cc_start: 0.9385 (tttt) cc_final: 0.9053 (ptmm) REVERT: eA 117 LYS cc_start: 0.9651 (mmmm) cc_final: 0.9274 (mmmm) REVERT: eA 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9198 (mt) REVERT: p 24 GLU cc_start: 0.9681 (tp30) cc_final: 0.9269 (tm-30) REVERT: p 27 LYS cc_start: 0.9622 (tttt) cc_final: 0.9396 (ptmm) REVERT: fA 106 LYS cc_start: 0.9529 (ptpt) cc_final: 0.9191 (ptpp) REVERT: fA 110 GLU cc_start: 0.9640 (tt0) cc_final: 0.9192 (mt-10) REVERT: fA 113 LYS cc_start: 0.9601 (mttt) cc_final: 0.9325 (mtmm) REVERT: fA 119 LEU cc_start: 0.9609 (mt) cc_final: 0.9395 (mt) REVERT: q 10 GLU cc_start: 0.9582 (mm-30) cc_final: 0.9003 (mm-30) REVERT: q 20 GLU cc_start: 0.9325 (tm-30) cc_final: 0.9038 (tm-30) REVERT: q 24 GLU cc_start: 0.9492 (tp30) cc_final: 0.8997 (tm-30) REVERT: q 27 LYS cc_start: 0.9517 (tttt) cc_final: 0.9253 (ptmm) REVERT: gA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9567 (mmmm) REVERT: gA 119 LEU cc_start: 0.9376 (mt) cc_final: 0.9128 (mt) REVERT: r 13 LYS cc_start: 0.9658 (mtpt) cc_final: 0.9458 (mtpp) REVERT: r 19 LEU cc_start: 0.9621 (mm) cc_final: 0.9421 (mm) REVERT: r 20 GLU cc_start: 0.9288 (tm-30) cc_final: 0.9058 (tm-30) REVERT: hA 117 LYS cc_start: 0.9676 (mmtp) cc_final: 0.9428 (mmmm) REVERT: s 6 LYS cc_start: 0.9611 (mttt) cc_final: 0.9383 (mtmm) REVERT: s 24 GLU cc_start: 0.9429 (tp30) cc_final: 0.9223 (tm-30) REVERT: iA 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9511 (mmmm) REVERT: iA 119 LEU cc_start: 0.9435 (mt) cc_final: 0.9099 (mt) REVERT: t 10 GLU cc_start: 0.9552 (tp30) cc_final: 0.8969 (mm-30) REVERT: t 13 LYS cc_start: 0.9711 (mtpt) cc_final: 0.9474 (mtmm) REVERT: t 20 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8982 (tm-30) REVERT: t 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.8948 (tm-30) REVERT: t 25 ILE cc_start: 0.9514 (mt) cc_final: 0.9308 (mt) REVERT: jA 106 LYS cc_start: 0.9603 (ptpp) cc_final: 0.9286 (ptpp) REVERT: jA 110 GLU cc_start: 0.9756 (tt0) cc_final: 0.9316 (mt-10) REVERT: jA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9515 (mmmm) REVERT: jA 119 LEU cc_start: 0.9491 (mt) cc_final: 0.9199 (mt) REVERT: u 15 TYR cc_start: 0.9633 (t80) cc_final: 0.9373 (t80) REVERT: u 19 LEU cc_start: 0.9606 (mm) cc_final: 0.9353 (mm) REVERT: v 10 GLU cc_start: 0.9599 (tp30) cc_final: 0.9060 (mm-30) REVERT: lA 106 LYS cc_start: 0.9537 (ptpp) cc_final: 0.9307 (ptpp) REVERT: lA 113 LYS cc_start: 0.9699 (mttt) cc_final: 0.9422 (mtpp) REVERT: lA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9447 (mmmm) REVERT: lA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9246 (mt) REVERT: w 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9412 (mm-30) REVERT: w 13 LYS cc_start: 0.9744 (mtpp) cc_final: 0.9510 (mtpp) REVERT: w 27 LYS cc_start: 0.9519 (tttt) cc_final: 0.9276 (ttpp) REVERT: mA 106 LYS cc_start: 0.9605 (ptpt) cc_final: 0.9397 (ptpp) REVERT: mA 117 LYS cc_start: 0.9730 (mttm) cc_final: 0.9409 (mmmm) REVERT: x 19 LEU cc_start: 0.9742 (mm) cc_final: 0.9464 (mm) REVERT: nA 106 LYS cc_start: 0.9633 (ptpt) cc_final: 0.9261 (ptpp) REVERT: nA 110 GLU cc_start: 0.9650 (tt0) cc_final: 0.9121 (mt-10) REVERT: nA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9312 (mttp) REVERT: nA 117 LYS cc_start: 0.9752 (mmtp) cc_final: 0.9510 (mmmm) REVERT: nA 119 LEU cc_start: 0.9595 (mt) cc_final: 0.9376 (mt) REVERT: y 10 GLU cc_start: 0.9634 (tp30) cc_final: 0.9365 (mm-30) REVERT: y 15 TYR cc_start: 0.9637 (t80) cc_final: 0.9372 (t80) REVERT: y 24 GLU cc_start: 0.9539 (tp30) cc_final: 0.9226 (tm-30) REVERT: oA 113 LYS cc_start: 0.9755 (mttt) cc_final: 0.9457 (mtpp) REVERT: oA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9537 (mmmm) REVERT: oA 125 ILE cc_start: 0.9355 (mm) cc_final: 0.9147 (pt) REVERT: z 13 LYS cc_start: 0.9718 (mtpt) cc_final: 0.9439 (mtmm) REVERT: z 19 LEU cc_start: 0.9747 (mm) cc_final: 0.9402 (mm) REVERT: z 24 GLU cc_start: 0.9706 (tp30) cc_final: 0.9250 (tm-30) REVERT: pA 110 GLU cc_start: 0.9655 (tt0) cc_final: 0.9373 (mt-10) REVERT: pA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9450 (mmmm) REVERT: pA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9207 (mt) outliers start: 0 outliers final: 0 residues processed: 1453 average time/residue: 0.3900 time to fit residues: 834.2240 Evaluate side-chains 1194 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1194 time to evaluate : 2.977 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 167 optimal weight: 2.9990 chunk 114 optimal weight: 10.0000 chunk 2 optimal weight: 6.9990 chunk 149 optimal weight: 5.9990 chunk 82 optimal weight: 1.9990 chunk 171 optimal weight: 9.9990 chunk 138 optimal weight: 0.6980 chunk 0 optimal weight: 10.0000 chunk 102 optimal weight: 5.9990 chunk 180 optimal weight: 7.9990 chunk 50 optimal weight: 10.0000 overall best weight: 3.5388 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 101 GLN EA 101 GLN KA 101 GLN ** aA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** eA 101 GLN hA 101 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8717 moved from start: 0.4327 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.033 23504 Z= 0.229 Angle : 0.531 5.791 31512 Z= 0.307 Chirality : 0.040 0.135 3848 Planarity : 0.002 0.013 3952 Dihedral : 3.770 13.304 3120 Min Nonbonded Distance : 2.436 Molprobity Statistics. All-atom Clashscore : 9.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % Rotamer: Outliers : 0.87 % Allowed : 1.88 % Favored : 97.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 4.94 (0.13), residues: 2808 helix: 3.20 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HIScA 122 TYR 0.027 0.002 TYR Y 15 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1466 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 19 poor density : 1447 time to evaluate : 2.904 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: A 24 GLU cc_start: 0.9536 (tp30) cc_final: 0.9257 (tm-30) REVERT: 0 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9444 (mtpp) REVERT: 0 117 LYS cc_start: 0.9817 (mttm) cc_final: 0.9484 (mmmm) REVERT: 0 119 LEU cc_start: 0.9519 (mt) cc_final: 0.9211 (mt) REVERT: 0 120 GLU cc_start: 0.9377 (pt0) cc_final: 0.9086 (pt0) REVERT: B 10 GLU cc_start: 0.9557 (tp30) cc_final: 0.8979 (mm-30) REVERT: B 20 GLU cc_start: 0.9362 (tm-30) cc_final: 0.9080 (tm-30) REVERT: B 24 GLU cc_start: 0.9410 (tp30) cc_final: 0.8862 (tm-30) REVERT: B 25 ILE cc_start: 0.9514 (mt) cc_final: 0.9193 (mt) REVERT: B 27 LYS cc_start: 0.9500 (ttpp) cc_final: 0.9273 (ttmm) REVERT: B 29 GLN cc_start: 0.7982 (mt0) cc_final: 0.7720 (tp-100) REVERT: 1 113 LYS cc_start: 0.9705 (mtpp) cc_final: 0.9490 (mtpp) REVERT: 1 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9425 (mmmm) REVERT: 1 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9220 (mt) REVERT: C 13 LYS cc_start: 0.9666 (mtpt) cc_final: 0.9404 (mtmm) REVERT: 2 110 GLU cc_start: 0.9627 (tt0) cc_final: 0.9254 (mt-10) REVERT: 2 113 LYS cc_start: 0.9726 (mttt) cc_final: 0.9392 (mtmm) REVERT: 2 117 LYS cc_start: 0.9708 (mmtp) cc_final: 0.9463 (mmmm) REVERT: 2 119 LEU cc_start: 0.9553 (mt) cc_final: 0.9294 (mt) REVERT: D 13 LYS cc_start: 0.9668 (mtpt) cc_final: 0.9322 (mtmm) REVERT: D 24 GLU cc_start: 0.9516 (tp30) cc_final: 0.9149 (tm-30) REVERT: D 27 LYS cc_start: 0.9522 (tttt) cc_final: 0.9195 (ptmm) REVERT: 3 106 LYS cc_start: 0.9637 (ptpt) cc_final: 0.9248 (ptpp) REVERT: 3 110 GLU cc_start: 0.9677 (tt0) cc_final: 0.9218 (mt-10) REVERT: 3 113 LYS cc_start: 0.9679 (mttt) cc_final: 0.9462 (mtpp) REVERT: 3 117 LYS cc_start: 0.9707 (mmtp) cc_final: 0.9415 (mmmm) REVERT: 3 119 LEU cc_start: 0.9588 (mt) cc_final: 0.9343 (mt) REVERT: E 13 LYS cc_start: 0.9704 (mtpp) cc_final: 0.9381 (mtmm) REVERT: E 15 TYR cc_start: 0.9634 (t80) cc_final: 0.9396 (t80) REVERT: E 24 GLU cc_start: 0.9535 (tp30) cc_final: 0.9206 (tm-30) REVERT: E 27 LYS cc_start: 0.9498 (tttt) cc_final: 0.9235 (ptmm) REVERT: 4 110 GLU cc_start: 0.9643 (tt0) cc_final: 0.9233 (mt-10) REVERT: 4 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9388 (mtmm) REVERT: 4 117 LYS cc_start: 0.9743 (mmtp) cc_final: 0.9303 (mmmm) REVERT: F 6 LYS cc_start: 0.9613 (mtmt) cc_final: 0.9014 (mtmm) REVERT: F 10 GLU cc_start: 0.9561 (tp30) cc_final: 0.9000 (mm-30) REVERT: F 19 LEU cc_start: 0.9577 (mm) cc_final: 0.9277 (mm) REVERT: F 24 GLU cc_start: 0.9460 (tm-30) cc_final: 0.9104 (tm-30) REVERT: F 27 LYS cc_start: 0.9541 (tttt) cc_final: 0.9300 (ttpp) REVERT: 5 106 LYS cc_start: 0.9461 (ptpp) cc_final: 0.9187 (ptpp) REVERT: 5 110 GLU cc_start: 0.9694 (tt0) cc_final: 0.9179 (mt-10) REVERT: 5 113 LYS cc_start: 0.9710 (mttt) cc_final: 0.9420 (mtmm) REVERT: 5 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9485 (mmmm) REVERT: 5 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9278 (mt) REVERT: G 6 LYS cc_start: 0.9605 (mttm) cc_final: 0.9217 (mtmm) REVERT: G 10 GLU cc_start: 0.9496 (mm-30) cc_final: 0.8949 (mm-30) REVERT: G 20 GLU cc_start: 0.9326 (tm-30) cc_final: 0.9078 (tm-30) REVERT: G 24 GLU cc_start: 0.9409 (tp30) cc_final: 0.8901 (tm-30) REVERT: H 13 LYS cc_start: 0.9645 (mtpt) cc_final: 0.9354 (mtmm) REVERT: H 20 GLU cc_start: 0.9293 (tm-30) cc_final: 0.9073 (tm-30) REVERT: H 24 GLU cc_start: 0.9596 (tp30) cc_final: 0.9102 (tp30) REVERT: 7 117 LYS cc_start: 0.9730 (mmtp) cc_final: 0.9447 (mmmm) REVERT: 7 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9225 (mt) REVERT: I 10 GLU cc_start: 0.9514 (tp30) cc_final: 0.9044 (mm-30) REVERT: I 20 GLU cc_start: 0.9421 (tm-30) cc_final: 0.9091 (tm-30) REVERT: I 24 GLU cc_start: 0.9476 (tp30) cc_final: 0.8981 (tm-30) REVERT: 8 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9408 (mmmm) REVERT: 8 119 LEU cc_start: 0.9515 (mt) cc_final: 0.9245 (mt) REVERT: 8 120 GLU cc_start: 0.9361 (OUTLIER) cc_final: 0.8913 (pm20) REVERT: J 20 GLU cc_start: 0.9382 (tm-30) cc_final: 0.9010 (tm-30) REVERT: J 24 GLU cc_start: 0.9489 (tp30) cc_final: 0.9029 (tm-30) REVERT: 9 117 LYS cc_start: 0.9703 (mttm) cc_final: 0.9260 (mmmm) REVERT: 9 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9300 (mt) REVERT: 9 125 ILE cc_start: 0.9520 (mm) cc_final: 0.9303 (pt) REVERT: K 13 LYS cc_start: 0.9612 (mtpt) cc_final: 0.9321 (mtmm) REVERT: K 19 LEU cc_start: 0.9592 (mm) cc_final: 0.9291 (mm) REVERT: K 20 GLU cc_start: 0.9290 (tm-30) cc_final: 0.9029 (tm-30) REVERT: AA 106 LYS cc_start: 0.9595 (ptpt) cc_final: 0.9312 (ptpp) REVERT: AA 110 GLU cc_start: 0.9650 (tt0) cc_final: 0.9223 (mt-10) REVERT: AA 117 LYS cc_start: 0.9833 (mttm) cc_final: 0.9579 (mmmm) REVERT: AA 119 LEU cc_start: 0.9557 (mt) cc_final: 0.9321 (mt) REVERT: AA 120 GLU cc_start: 0.9519 (pt0) cc_final: 0.9261 (pt0) REVERT: L 10 GLU cc_start: 0.9589 (tp30) cc_final: 0.9096 (mm-30) REVERT: L 20 GLU cc_start: 0.9420 (tm-30) cc_final: 0.9205 (tm-30) REVERT: L 24 GLU cc_start: 0.9509 (tp30) cc_final: 0.9044 (tm-30) REVERT: L 27 LYS cc_start: 0.9600 (tttt) cc_final: 0.9225 (ptmm) REVERT: BA 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9486 (mtpp) REVERT: BA 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9491 (mmmm) REVERT: BA 119 LEU cc_start: 0.9494 (mt) cc_final: 0.9238 (mt) REVERT: BA 120 GLU cc_start: 0.9445 (OUTLIER) cc_final: 0.9134 (pm20) REVERT: M 13 LYS cc_start: 0.9657 (mtpt) cc_final: 0.9451 (mtpp) REVERT: M 24 GLU cc_start: 0.9570 (tp30) cc_final: 0.9068 (tm-30) REVERT: M 27 LYS cc_start: 0.9535 (tttt) cc_final: 0.9308 (ptmm) REVERT: CA 113 LYS cc_start: 0.9635 (mttt) cc_final: 0.9308 (mtmm) REVERT: CA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9485 (mmmm) REVERT: CA 119 LEU cc_start: 0.9558 (mt) cc_final: 0.9330 (mt) REVERT: CA 124 GLU cc_start: 0.9120 (pp20) cc_final: 0.8854 (pp20) REVERT: N 10 GLU cc_start: 0.9543 (tp30) cc_final: 0.8990 (mm-30) REVERT: N 15 TYR cc_start: 0.9565 (t80) cc_final: 0.9202 (t80) REVERT: N 24 GLU cc_start: 0.9579 (tp30) cc_final: 0.9185 (tm-30) REVERT: DA 113 LYS cc_start: 0.9563 (mtpp) cc_final: 0.9027 (mtmm) REVERT: DA 117 LYS cc_start: 0.9675 (mttm) cc_final: 0.9389 (mmmm) REVERT: DA 119 LEU cc_start: 0.9611 (mt) cc_final: 0.9399 (mt) REVERT: DA 125 ILE cc_start: 0.9473 (mm) cc_final: 0.9248 (pt) REVERT: O 13 LYS cc_start: 0.9585 (mtpt) cc_final: 0.9229 (mtmm) REVERT: O 24 GLU cc_start: 0.9510 (tp30) cc_final: 0.9015 (tm-30) REVERT: O 26 LEU cc_start: 0.9582 (mm) cc_final: 0.9274 (mm) REVERT: EA 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9436 (mtmm) REVERT: EA 117 LYS cc_start: 0.9691 (mmtp) cc_final: 0.9450 (mmmm) REVERT: EA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9277 (mt) REVERT: P 6 LYS cc_start: 0.9715 (mttm) cc_final: 0.9450 (mtmm) REVERT: P 19 LEU cc_start: 0.9685 (mm) cc_final: 0.9384 (mm) REVERT: FA 110 GLU cc_start: 0.9720 (tt0) cc_final: 0.9469 (tt0) REVERT: FA 113 LYS cc_start: 0.9696 (mttt) cc_final: 0.9386 (mtmm) REVERT: FA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9435 (mmmm) REVERT: FA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9337 (mt) REVERT: FA 125 ILE cc_start: 0.9383 (mm) cc_final: 0.9090 (pt) REVERT: Q 10 GLU cc_start: 0.9378 (tp30) cc_final: 0.9009 (mm-30) REVERT: Q 20 GLU cc_start: 0.9340 (tm-30) cc_final: 0.9085 (tm-30) REVERT: Q 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.9001 (tm-30) REVERT: Q 27 LYS cc_start: 0.9431 (ttpp) cc_final: 0.9209 (ttpp) REVERT: GA 113 LYS cc_start: 0.9618 (mttt) cc_final: 0.9396 (mtpp) REVERT: GA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9416 (mmmm) REVERT: GA 119 LEU cc_start: 0.9558 (mt) cc_final: 0.9302 (mt) REVERT: GA 120 GLU cc_start: 0.9380 (pt0) cc_final: 0.9124 (pt0) REVERT: HA 106 LYS cc_start: 0.9519 (ptpp) cc_final: 0.9134 (ptpp) REVERT: HA 117 LYS cc_start: 0.9804 (mttm) cc_final: 0.9425 (mmmm) REVERT: HA 119 LEU cc_start: 0.9462 (mt) cc_final: 0.9233 (mt) REVERT: HA 125 ILE cc_start: 0.9446 (mm) cc_final: 0.9227 (pt) REVERT: S 13 LYS cc_start: 0.9667 (mtpt) cc_final: 0.9384 (mtmm) REVERT: IA 106 LYS cc_start: 0.9595 (ptpt) cc_final: 0.9368 (ptpp) REVERT: IA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9449 (mmmm) REVERT: IA 119 LEU cc_start: 0.9535 (mt) cc_final: 0.9313 (mt) REVERT: IA 120 GLU cc_start: 0.9394 (OUTLIER) cc_final: 0.9117 (pm20) REVERT: T 6 LYS cc_start: 0.9660 (mtmt) cc_final: 0.9051 (mtmm) REVERT: T 10 GLU cc_start: 0.9578 (tp30) cc_final: 0.9076 (mm-30) REVERT: T 20 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9157 (tm-30) REVERT: T 26 LEU cc_start: 0.9490 (mm) cc_final: 0.9188 (mm) REVERT: JA 113 LYS cc_start: 0.9662 (mttt) cc_final: 0.9431 (mtpp) REVERT: JA 117 LYS cc_start: 0.9724 (mmtp) cc_final: 0.9365 (mmmm) REVERT: JA 119 LEU cc_start: 0.9619 (mt) cc_final: 0.9410 (mt) REVERT: U 13 LYS cc_start: 0.9648 (mtpp) cc_final: 0.9317 (mtmm) REVERT: U 19 LEU cc_start: 0.9640 (mm) cc_final: 0.9297 (mm) REVERT: KA 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9374 (mtmm) REVERT: KA 117 LYS cc_start: 0.9720 (mmtp) cc_final: 0.9433 (mmmm) REVERT: KA 119 LEU cc_start: 0.9585 (mt) cc_final: 0.9304 (mt) REVERT: V 6 LYS cc_start: 0.9631 (mttt) cc_final: 0.9181 (mtmm) REVERT: V 10 GLU cc_start: 0.9561 (tp30) cc_final: 0.8783 (mm-30) REVERT: V 13 LYS cc_start: 0.9625 (mtpp) cc_final: 0.9283 (mtmm) REVERT: V 15 TYR cc_start: 0.9567 (t80) cc_final: 0.9232 (t80) REVERT: V 24 GLU cc_start: 0.9508 (tp30) cc_final: 0.9069 (tm-30) REVERT: V 27 LYS cc_start: 0.9481 (tttt) cc_final: 0.9171 (ptmm) REVERT: LA 110 GLU cc_start: 0.9664 (tt0) cc_final: 0.9356 (mp0) REVERT: LA 113 LYS cc_start: 0.9629 (mttt) cc_final: 0.9383 (mtmm) REVERT: LA 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9240 (mt) REVERT: W 10 GLU cc_start: 0.9581 (tp30) cc_final: 0.9035 (mm-30) REVERT: W 15 TYR cc_start: 0.9580 (t80) cc_final: 0.9370 (t80) REVERT: W 24 GLU cc_start: 0.9405 (tp30) cc_final: 0.9041 (tm-30) REVERT: W 27 LYS cc_start: 0.9569 (tttt) cc_final: 0.9290 (ptmm) REVERT: MA 110 GLU cc_start: 0.9669 (tt0) cc_final: 0.9164 (mt-10) REVERT: MA 113 LYS cc_start: 0.9608 (mttt) cc_final: 0.9316 (mtmm) REVERT: MA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9468 (mmmm) REVERT: MA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9263 (mt) REVERT: MA 120 GLU cc_start: 0.9351 (pt0) cc_final: 0.8947 (pt0) REVERT: X 24 GLU cc_start: 0.9684 (tp30) cc_final: 0.9340 (tm-30) REVERT: X 27 LYS cc_start: 0.9507 (tttt) cc_final: 0.9153 (ptmm) REVERT: NA 113 LYS cc_start: 0.9636 (mttt) cc_final: 0.9416 (mtpp) REVERT: NA 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9271 (mmmm) REVERT: NA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9321 (mt) REVERT: Y 10 GLU cc_start: 0.9538 (mm-30) cc_final: 0.8998 (mm-30) REVERT: Y 20 GLU cc_start: 0.9321 (tm-30) cc_final: 0.9044 (tm-30) REVERT: Y 24 GLU cc_start: 0.9456 (tp30) cc_final: 0.9043 (tm-30) REVERT: OA 119 LEU cc_start: 0.9462 (mt) cc_final: 0.9183 (mt) REVERT: Z 13 LYS cc_start: 0.9702 (mtpt) cc_final: 0.9355 (mtmm) REVERT: Z 24 GLU cc_start: 0.9610 (tp30) cc_final: 0.9124 (tm-30) REVERT: PA 110 GLU cc_start: 0.9641 (tt0) cc_final: 0.9247 (mt-10) REVERT: PA 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9372 (mtmm) REVERT: PA 117 LYS cc_start: 0.9713 (mmtp) cc_final: 0.9456 (mmmm) REVERT: PA 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9356 (mt) REVERT: a 13 LYS cc_start: 0.9695 (mtpt) cc_final: 0.9436 (mtmm) REVERT: a 17 LYS cc_start: 0.9710 (mmmm) cc_final: 0.9507 (mmmm) REVERT: a 24 GLU cc_start: 0.9352 (tp30) cc_final: 0.8907 (tm-30) REVERT: QA 117 LYS cc_start: 0.9732 (mttm) cc_final: 0.9377 (mmmm) REVERT: QA 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9304 (mt) REVERT: b 6 LYS cc_start: 0.9634 (mttt) cc_final: 0.9167 (mtmm) REVERT: b 10 GLU cc_start: 0.9542 (tp30) cc_final: 0.9101 (mm-30) REVERT: b 20 GLU cc_start: 0.9370 (tm-30) cc_final: 0.9033 (tm-30) REVERT: b 24 GLU cc_start: 0.9498 (tp30) cc_final: 0.9138 (tm-30) REVERT: RA 117 LYS cc_start: 0.9738 (mmmm) cc_final: 0.9498 (mmmm) REVERT: RA 119 LEU cc_start: 0.9434 (mt) cc_final: 0.9086 (mt) REVERT: c 13 LYS cc_start: 0.9651 (mtpp) cc_final: 0.9252 (mtmm) REVERT: c 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.8978 (tm-30) REVERT: c 24 GLU cc_start: 0.9497 (tp30) cc_final: 0.9255 (tm-30) REVERT: c 27 LYS cc_start: 0.9514 (tttt) cc_final: 0.9175 (ttpp) REVERT: SA 117 LYS cc_start: 0.9761 (mttm) cc_final: 0.9407 (mmmm) REVERT: SA 119 LEU cc_start: 0.9501 (mt) cc_final: 0.9289 (mt) REVERT: d 6 LYS cc_start: 0.9685 (mtpp) cc_final: 0.9177 (mtmm) REVERT: d 10 GLU cc_start: 0.9511 (mm-30) cc_final: 0.8894 (mm-30) REVERT: d 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9001 (tm-30) REVERT: TA 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9455 (mtpp) REVERT: TA 117 LYS cc_start: 0.9719 (mttm) cc_final: 0.9322 (mmmm) REVERT: TA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9099 (mt) REVERT: e 10 GLU cc_start: 0.9534 (tp30) cc_final: 0.9316 (mm-30) REVERT: e 19 LEU cc_start: 0.9622 (mm) cc_final: 0.9227 (mm) REVERT: e 24 GLU cc_start: 0.9244 (tm-30) cc_final: 0.8871 (tm-30) REVERT: UA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9447 (mmmm) REVERT: UA 119 LEU cc_start: 0.9389 (mt) cc_final: 0.9085 (mt) REVERT: UA 120 GLU cc_start: 0.9326 (OUTLIER) cc_final: 0.9068 (pm20) REVERT: UA 124 GLU cc_start: 0.9093 (pp20) cc_final: 0.8876 (pp20) REVERT: f 6 LYS cc_start: 0.9578 (mttt) cc_final: 0.9026 (mtmt) REVERT: f 10 GLU cc_start: 0.9569 (tp30) cc_final: 0.9015 (mm-30) REVERT: f 24 GLU cc_start: 0.9642 (tp30) cc_final: 0.9354 (tm-30) REVERT: VA 113 LYS cc_start: 0.9661 (mttt) cc_final: 0.9307 (mtmm) REVERT: VA 117 LYS cc_start: 0.9664 (mmtp) cc_final: 0.9412 (mmmm) REVERT: VA 119 LEU cc_start: 0.9577 (mt) cc_final: 0.9329 (mt) REVERT: VA 120 GLU cc_start: 0.9342 (pt0) cc_final: 0.9134 (pt0) REVERT: g 6 LYS cc_start: 0.9598 (mttt) cc_final: 0.9191 (mtpp) REVERT: g 10 GLU cc_start: 0.9449 (tp30) cc_final: 0.8914 (mm-30) REVERT: g 24 GLU cc_start: 0.9371 (tp30) cc_final: 0.9045 (tm-30) REVERT: WA 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9314 (mmmm) REVERT: WA 119 LEU cc_start: 0.9468 (mt) cc_final: 0.9162 (mt) REVERT: WA 120 GLU cc_start: 0.9432 (pt0) cc_final: 0.9015 (pt0) REVERT: h 6 LYS cc_start: 0.9636 (mttt) cc_final: 0.9133 (mtmm) REVERT: h 10 GLU cc_start: 0.9606 (mm-30) cc_final: 0.9042 (mm-30) REVERT: h 19 LEU cc_start: 0.9639 (mm) cc_final: 0.9419 (mm) REVERT: XA 110 GLU cc_start: 0.9669 (tt0) cc_final: 0.9376 (mt-10) REVERT: XA 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9439 (mmmm) REVERT: XA 119 LEU cc_start: 0.9532 (mt) cc_final: 0.9299 (mt) REVERT: i 6 LYS cc_start: 0.9630 (mtpp) cc_final: 0.9352 (mtmm) REVERT: i 20 GLU cc_start: 0.9361 (tm-30) cc_final: 0.9156 (tm-30) REVERT: i 24 GLU cc_start: 0.9443 (tp30) cc_final: 0.9003 (tm-30) REVERT: YA 118 ILE cc_start: 0.9648 (tt) cc_final: 0.9388 (pt) REVERT: YA 119 LEU cc_start: 0.9650 (mt) cc_final: 0.9375 (mt) REVERT: j 6 LYS cc_start: 0.9678 (mtmt) cc_final: 0.9417 (mtmm) REVERT: j 20 GLU cc_start: 0.9366 (tm-30) cc_final: 0.9044 (tm-30) REVERT: j 24 GLU cc_start: 0.9543 (tp30) cc_final: 0.9194 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9264 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9582 (mt) cc_final: 0.9353 (mt) REVERT: ZA 120 GLU cc_start: 0.9472 (pt0) cc_final: 0.9153 (pp20) REVERT: k 17 LYS cc_start: 0.9722 (tttt) cc_final: 0.9490 (tppp) REVERT: k 20 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8925 (tm-30) REVERT: k 24 GLU cc_start: 0.9613 (tp30) cc_final: 0.9229 (tp30) REVERT: aA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9163 (tp30) REVERT: aA 113 LYS cc_start: 0.9710 (mttt) cc_final: 0.9468 (mtpp) REVERT: aA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9451 (mmmm) REVERT: aA 124 GLU cc_start: 0.9614 (mm-30) cc_final: 0.9229 (mm-30) REVERT: l 20 GLU cc_start: 0.9013 (tm-30) cc_final: 0.8725 (tm-30) REVERT: bA 110 GLU cc_start: 0.9430 (mt-10) cc_final: 0.9195 (mt-10) REVERT: bA 117 LYS cc_start: 0.9722 (mmtp) cc_final: 0.9426 (mmmm) REVERT: bA 119 LEU cc_start: 0.9543 (mt) cc_final: 0.9337 (mt) REVERT: m 6 LYS cc_start: 0.9526 (mttt) cc_final: 0.8978 (mtmm) REVERT: m 10 GLU cc_start: 0.9574 (tp30) cc_final: 0.9046 (mm-30) REVERT: m 13 LYS cc_start: 0.9683 (mtpt) cc_final: 0.9417 (mtpp) REVERT: cA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9455 (mmmm) REVERT: cA 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9232 (mt) REVERT: cA 120 GLU cc_start: 0.9390 (pt0) cc_final: 0.9162 (pt0) REVERT: n 10 GLU cc_start: 0.9549 (tp30) cc_final: 0.9047 (mm-30) REVERT: n 15 TYR cc_start: 0.9606 (t80) cc_final: 0.9377 (t80) REVERT: dA 110 GLU cc_start: 0.9678 (mt-10) cc_final: 0.9410 (mt-10) REVERT: dA 119 LEU cc_start: 0.9568 (mt) cc_final: 0.9306 (mt) REVERT: dA 124 GLU cc_start: 0.9231 (pp20) cc_final: 0.9008 (pp20) REVERT: o 10 GLU cc_start: 0.9500 (mm-30) cc_final: 0.8865 (mm-30) REVERT: o 24 GLU cc_start: 0.9538 (tp30) cc_final: 0.9161 (tm-30) REVERT: o 27 LYS cc_start: 0.9368 (tttt) cc_final: 0.9127 (ptmm) REVERT: eA 117 LYS cc_start: 0.9666 (mmmm) cc_final: 0.9270 (mmmm) REVERT: eA 119 LEU cc_start: 0.9507 (mt) cc_final: 0.9193 (mt) REVERT: p 24 GLU cc_start: 0.9685 (tp30) cc_final: 0.9285 (tm-30) REVERT: p 27 LYS cc_start: 0.9601 (tttt) cc_final: 0.9371 (ptmm) REVERT: fA 106 LYS cc_start: 0.9524 (ptpt) cc_final: 0.9232 (ptpp) REVERT: fA 110 GLU cc_start: 0.9657 (tt0) cc_final: 0.9182 (mt-10) REVERT: fA 113 LYS cc_start: 0.9604 (mttt) cc_final: 0.9312 (mtmm) REVERT: fA 117 LYS cc_start: 0.9689 (mmtp) cc_final: 0.9453 (mmmm) REVERT: fA 119 LEU cc_start: 0.9567 (mt) cc_final: 0.9341 (mt) REVERT: q 10 GLU cc_start: 0.9602 (mm-30) cc_final: 0.9013 (mm-30) REVERT: q 20 GLU cc_start: 0.9336 (tm-30) cc_final: 0.9055 (tm-30) REVERT: q 24 GLU cc_start: 0.9470 (tp30) cc_final: 0.9000 (tm-30) REVERT: q 27 LYS cc_start: 0.9509 (tttt) cc_final: 0.9251 (ptmm) REVERT: gA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9553 (mmmm) REVERT: gA 119 LEU cc_start: 0.9385 (mt) cc_final: 0.9134 (mt) REVERT: r 20 GLU cc_start: 0.9272 (tm-30) cc_final: 0.9047 (tm-30) REVERT: hA 117 LYS cc_start: 0.9701 (mmtp) cc_final: 0.9448 (mmmm) REVERT: hA 119 LEU cc_start: 0.9603 (mt) cc_final: 0.9299 (mt) REVERT: s 6 LYS cc_start: 0.9611 (mttt) cc_final: 0.9382 (mtmm) REVERT: s 20 GLU cc_start: 0.9213 (tm-30) cc_final: 0.8942 (tm-30) REVERT: s 24 GLU cc_start: 0.9431 (tp30) cc_final: 0.8793 (tm-30) REVERT: iA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9511 (mmmm) REVERT: iA 119 LEU cc_start: 0.9363 (mt) cc_final: 0.9086 (mt) REVERT: t 10 GLU cc_start: 0.9536 (tp30) cc_final: 0.8937 (mm-30) REVERT: t 13 LYS cc_start: 0.9712 (mtpt) cc_final: 0.9482 (mtmm) REVERT: t 20 GLU cc_start: 0.9291 (tm-30) cc_final: 0.8969 (tm-30) REVERT: t 24 GLU cc_start: 0.9511 (tp30) cc_final: 0.9014 (tm-30) REVERT: t 25 ILE cc_start: 0.9524 (mt) cc_final: 0.9300 (mt) REVERT: jA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9530 (mmmm) REVERT: u 15 TYR cc_start: 0.9622 (t80) cc_final: 0.9405 (t80) REVERT: u 19 LEU cc_start: 0.9614 (mm) cc_final: 0.9367 (mm) REVERT: kA 113 LYS cc_start: 0.9636 (mtpp) cc_final: 0.9343 (mtpp) REVERT: kA 117 LYS cc_start: 0.9669 (mmmm) cc_final: 0.9402 (mmmm) REVERT: kA 119 LEU cc_start: 0.9642 (mt) cc_final: 0.9359 (mt) REVERT: v 6 LYS cc_start: 0.9638 (mttt) cc_final: 0.9319 (mtmm) REVERT: v 10 GLU cc_start: 0.9604 (tp30) cc_final: 0.9074 (mm-30) REVERT: lA 113 LYS cc_start: 0.9692 (mttt) cc_final: 0.9413 (mtpp) REVERT: lA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9435 (mmmm) REVERT: lA 119 LEU cc_start: 0.9575 (mt) cc_final: 0.9260 (mt) REVERT: w 10 GLU cc_start: 0.9615 (tp30) cc_final: 0.9413 (mm-30) REVERT: w 13 LYS cc_start: 0.9745 (mtpp) cc_final: 0.9503 (mtpp) REVERT: mA 117 LYS cc_start: 0.9724 (mttm) cc_final: 0.9409 (mmmm) REVERT: x 19 LEU cc_start: 0.9754 (mm) cc_final: 0.9504 (mm) REVERT: x 24 GLU cc_start: 0.9658 (tp30) cc_final: 0.9240 (tm-30) REVERT: nA 106 LYS cc_start: 0.9625 (ptpt) cc_final: 0.9382 (ptpp) REVERT: nA 110 GLU cc_start: 0.9655 (tt0) cc_final: 0.9125 (mt-10) REVERT: nA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9337 (mttp) REVERT: nA 117 LYS cc_start: 0.9767 (mmtp) cc_final: 0.9514 (mmmm) REVERT: nA 119 LEU cc_start: 0.9618 (mt) cc_final: 0.9294 (mt) REVERT: y 10 GLU cc_start: 0.9634 (tp30) cc_final: 0.9367 (mm-30) REVERT: y 15 TYR cc_start: 0.9644 (t80) cc_final: 0.9387 (t80) REVERT: y 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.9180 (tm-30) REVERT: oA 113 LYS cc_start: 0.9736 (mttt) cc_final: 0.9481 (mtpp) REVERT: oA 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9547 (mmmm) REVERT: oA 125 ILE cc_start: 0.9377 (mm) cc_final: 0.9128 (tp) REVERT: z 13 LYS cc_start: 0.9715 (mtpt) cc_final: 0.9425 (mtmm) REVERT: z 19 LEU cc_start: 0.9753 (mm) cc_final: 0.9380 (mm) REVERT: z 24 GLU cc_start: 0.9725 (tp30) cc_final: 0.9221 (tm-30) REVERT: pA 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9378 (mt-10) REVERT: pA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9394 (mmmm) REVERT: pA 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9223 (mt) outliers start: 19 outliers final: 2 residues processed: 1448 average time/residue: 0.3969 time to fit residues: 852.7977 Evaluate side-chains 1191 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 6 poor density : 1185 time to evaluate : 2.730 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 67 optimal weight: 3.9990 chunk 181 optimal weight: 0.9990 chunk 39 optimal weight: 9.9990 chunk 118 optimal weight: 0.0870 chunk 49 optimal weight: 0.9980 chunk 201 optimal weight: 6.9990 chunk 167 optimal weight: 10.0000 chunk 93 optimal weight: 1.9990 chunk 16 optimal weight: 1.9990 chunk 66 optimal weight: 0.4980 chunk 105 optimal weight: 3.9990 overall best weight: 0.9162 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: FA 122 HIS aA 101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8648 moved from start: 0.4757 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.034 23504 Z= 0.179 Angle : 0.583 5.628 31512 Z= 0.322 Chirality : 0.039 0.153 3848 Planarity : 0.002 0.014 3952 Dihedral : 3.836 16.311 3120 Min Nonbonded Distance : 2.427 Molprobity Statistics. All-atom Clashscore : 7.21 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.07 % Favored : 99.93 % Rotamer: Outliers : 0.18 % Allowed : 1.10 % Favored : 98.72 % 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: 5.02 (0.14), residues: 2808 helix: 3.24 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HISdA 122 TYR 0.031 0.002 TYR q 15 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1490 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 4 poor density : 1486 time to evaluate : 2.742 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: A 19 LEU cc_start: 0.9599 (mm) cc_final: 0.9196 (mm) REVERT: A 24 GLU cc_start: 0.9463 (tp30) cc_final: 0.9163 (tm-30) REVERT: 0 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9448 (mtpp) REVERT: 0 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9464 (mmmm) REVERT: 0 119 LEU cc_start: 0.9488 (mt) cc_final: 0.9203 (mt) REVERT: 0 120 GLU cc_start: 0.9409 (pt0) cc_final: 0.9103 (pt0) REVERT: B 10 GLU cc_start: 0.9550 (tp30) cc_final: 0.9017 (mm-30) REVERT: B 20 GLU cc_start: 0.9296 (tm-30) cc_final: 0.9020 (tm-30) REVERT: B 24 GLU cc_start: 0.9326 (tp30) cc_final: 0.8866 (tm-30) REVERT: B 25 ILE cc_start: 0.9491 (mt) cc_final: 0.9156 (mt) REVERT: B 27 LYS cc_start: 0.9443 (ttpp) cc_final: 0.9159 (ttmm) REVERT: 1 113 LYS cc_start: 0.9712 (mtpp) cc_final: 0.9456 (mtpp) REVERT: 1 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9455 (mmmm) REVERT: 1 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9103 (mt) REVERT: 1 120 GLU cc_start: 0.9479 (pm20) cc_final: 0.9178 (pm20) REVERT: C 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.8818 (mm-30) REVERT: C 13 LYS cc_start: 0.9649 (mtpt) cc_final: 0.9395 (mtmm) REVERT: 2 110 GLU cc_start: 0.9628 (tt0) cc_final: 0.9276 (mt-10) REVERT: 2 113 LYS cc_start: 0.9735 (mttt) cc_final: 0.9393 (mtmm) REVERT: 2 119 LEU cc_start: 0.9420 (mt) cc_final: 0.9113 (mt) REVERT: D 10 GLU cc_start: 0.9518 (tp30) cc_final: 0.8979 (mm-30) REVERT: D 24 GLU cc_start: 0.9407 (tp30) cc_final: 0.8901 (tm-30) REVERT: D 27 LYS cc_start: 0.9504 (tttt) cc_final: 0.9184 (ptmm) REVERT: 3 106 LYS cc_start: 0.9611 (ptpt) cc_final: 0.9355 (ptpp) REVERT: 3 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9453 (mtpp) REVERT: 3 117 LYS cc_start: 0.9757 (mmtp) cc_final: 0.9539 (mmmm) REVERT: 3 119 LEU cc_start: 0.9473 (mt) cc_final: 0.9176 (mt) REVERT: E 6 LYS cc_start: 0.9592 (mttt) cc_final: 0.9319 (mttt) REVERT: E 13 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9342 (mtmm) REVERT: E 24 GLU cc_start: 0.9498 (tp30) cc_final: 0.9092 (tm-30) REVERT: E 27 LYS cc_start: 0.9441 (tttt) cc_final: 0.9228 (ptmm) REVERT: 4 106 LYS cc_start: 0.9589 (ptpt) cc_final: 0.9347 (ptpp) REVERT: 4 110 GLU cc_start: 0.9663 (tt0) cc_final: 0.9273 (mt-10) REVERT: 4 113 LYS cc_start: 0.9725 (mttt) cc_final: 0.9387 (mtmm) REVERT: 4 117 LYS cc_start: 0.9714 (mmtp) cc_final: 0.9501 (mmmm) REVERT: 4 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9199 (mt) REVERT: F 6 LYS cc_start: 0.9597 (mtmt) cc_final: 0.9206 (mtmm) REVERT: F 10 GLU cc_start: 0.9534 (tp30) cc_final: 0.9007 (mm-30) REVERT: F 19 LEU cc_start: 0.9500 (mm) cc_final: 0.9166 (mm) REVERT: F 27 LYS cc_start: 0.9501 (tttt) cc_final: 0.9201 (ttpp) REVERT: 5 110 GLU cc_start: 0.9698 (tt0) cc_final: 0.9253 (mt-10) REVERT: 5 113 LYS cc_start: 0.9722 (mttt) cc_final: 0.9521 (mtmm) REVERT: 5 117 LYS cc_start: 0.9801 (mttm) cc_final: 0.9506 (mmmm) REVERT: 5 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9050 (mt) REVERT: 5 120 GLU cc_start: 0.9513 (pm20) cc_final: 0.9246 (pm20) REVERT: G 6 LYS cc_start: 0.9596 (mttm) cc_final: 0.9001 (mttt) REVERT: G 8 ASP cc_start: 0.9724 (m-30) cc_final: 0.9522 (m-30) REVERT: G 10 GLU cc_start: 0.9461 (mm-30) cc_final: 0.8613 (mm-30) REVERT: G 13 LYS cc_start: 0.9700 (mtpp) cc_final: 0.9326 (mtmm) REVERT: G 20 GLU cc_start: 0.9309 (tm-30) cc_final: 0.9061 (tm-30) REVERT: G 24 GLU cc_start: 0.9369 (tp30) cc_final: 0.8910 (tm-30) REVERT: 6 106 LYS cc_start: 0.9448 (ptpp) cc_final: 0.9189 (ptpp) REVERT: 6 117 LYS cc_start: 0.9736 (mmtp) cc_final: 0.9334 (mmmm) REVERT: H 10 GLU cc_start: 0.9536 (tp30) cc_final: 0.8940 (mm-30) REVERT: H 20 GLU cc_start: 0.9299 (tm-30) cc_final: 0.9062 (tm-30) REVERT: H 24 GLU cc_start: 0.9529 (tp30) cc_final: 0.9018 (tp30) REVERT: 7 117 LYS cc_start: 0.9728 (mmtp) cc_final: 0.9438 (mmmm) REVERT: 7 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9150 (mt) REVERT: 7 120 GLU cc_start: 0.9455 (pt0) cc_final: 0.9222 (pt0) REVERT: I 10 GLU cc_start: 0.9492 (tp30) cc_final: 0.9002 (mm-30) REVERT: I 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9004 (tm-30) REVERT: I 24 GLU cc_start: 0.9366 (tp30) cc_final: 0.8948 (tm-30) REVERT: 8 117 LYS cc_start: 0.9773 (mttm) cc_final: 0.9440 (mmmm) REVERT: 8 119 LEU cc_start: 0.9398 (mt) cc_final: 0.9014 (mt) REVERT: 8 125 ILE cc_start: 0.9513 (mm) cc_final: 0.9267 (mm) REVERT: 8 127 LYS cc_start: 0.8753 (pttm) cc_final: 0.8452 (pttm) REVERT: J 6 LYS cc_start: 0.9675 (mtpp) cc_final: 0.9401 (mtmm) REVERT: J 20 GLU cc_start: 0.9326 (tm-30) cc_final: 0.9019 (tm-30) REVERT: J 24 GLU cc_start: 0.9470 (tp30) cc_final: 0.8957 (tm-30) REVERT: 9 106 LYS cc_start: 0.9500 (ptpp) cc_final: 0.9123 (ptpp) REVERT: 9 117 LYS cc_start: 0.9709 (mttm) cc_final: 0.9240 (mmmm) REVERT: 9 119 LEU cc_start: 0.9486 (mt) cc_final: 0.9163 (mt) REVERT: 9 125 ILE cc_start: 0.9501 (mm) cc_final: 0.9290 (pt) REVERT: K 13 LYS cc_start: 0.9606 (mtpt) cc_final: 0.9309 (mtmm) REVERT: K 19 LEU cc_start: 0.9568 (mm) cc_final: 0.9176 (mm) REVERT: AA 106 LYS cc_start: 0.9583 (ptpt) cc_final: 0.9320 (ptpp) REVERT: AA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9217 (mt-10) REVERT: AA 117 LYS cc_start: 0.9828 (mttm) cc_final: 0.9567 (mmmm) REVERT: AA 119 LEU cc_start: 0.9542 (mt) cc_final: 0.9304 (mt) REVERT: AA 120 GLU cc_start: 0.9499 (pt0) cc_final: 0.9226 (pt0) REVERT: L 10 GLU cc_start: 0.9562 (tp30) cc_final: 0.9053 (mm-30) REVERT: L 24 GLU cc_start: 0.9475 (tp30) cc_final: 0.8987 (tm-30) REVERT: L 27 LYS cc_start: 0.9616 (tttt) cc_final: 0.9258 (ptmm) REVERT: BA 113 LYS cc_start: 0.9711 (mttt) cc_final: 0.9498 (mtpp) REVERT: BA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9470 (mmmm) REVERT: M 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9384 (mtmm) REVERT: M 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9269 (tm-30) REVERT: M 27 LYS cc_start: 0.9515 (tttt) cc_final: 0.9262 (ptmm) REVERT: CA 110 GLU cc_start: 0.9713 (tt0) cc_final: 0.9431 (tt0) REVERT: CA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9303 (mtmm) REVERT: CA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9313 (mmmm) REVERT: CA 120 GLU cc_start: 0.9300 (pt0) cc_final: 0.9079 (pp20) REVERT: N 10 GLU cc_start: 0.9511 (mm-30) cc_final: 0.8941 (mm-30) REVERT: N 15 TYR cc_start: 0.9519 (t80) cc_final: 0.9185 (t80) REVERT: N 24 GLU cc_start: 0.9510 (tp30) cc_final: 0.9128 (tm-30) REVERT: DA 106 LYS cc_start: 0.9535 (ptmm) cc_final: 0.9225 (ptpp) REVERT: DA 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9396 (mmmm) REVERT: O 6 LYS cc_start: 0.9608 (mttm) cc_final: 0.8929 (mtmm) REVERT: O 10 GLU cc_start: 0.9572 (tp30) cc_final: 0.8771 (mm-30) REVERT: O 13 LYS cc_start: 0.9577 (mtpt) cc_final: 0.9208 (mtmm) REVERT: O 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.8985 (tm-30) REVERT: O 26 LEU cc_start: 0.9497 (mm) cc_final: 0.9184 (mm) REVERT: EA 106 LYS cc_start: 0.9508 (ptpp) cc_final: 0.9227 (ptpp) REVERT: EA 117 LYS cc_start: 0.9670 (mmtp) cc_final: 0.9425 (mmmm) REVERT: EA 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9178 (mt) REVERT: P 10 GLU cc_start: 0.9515 (tp30) cc_final: 0.8783 (mm-30) REVERT: P 13 LYS cc_start: 0.9621 (mtpp) cc_final: 0.9232 (mtmm) REVERT: P 19 LEU cc_start: 0.9632 (mm) cc_final: 0.9185 (mm) REVERT: P 20 GLU cc_start: 0.9314 (tm-30) cc_final: 0.9091 (tm-30) REVERT: P 24 GLU cc_start: 0.9429 (tm-30) cc_final: 0.9055 (tm-30) REVERT: FA 110 GLU cc_start: 0.9688 (tt0) cc_final: 0.9446 (mt-10) REVERT: FA 113 LYS cc_start: 0.9726 (mttt) cc_final: 0.9429 (mtmm) REVERT: FA 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9502 (mmmm) REVERT: FA 119 LEU cc_start: 0.9449 (mt) cc_final: 0.9151 (mt) REVERT: FA 120 GLU cc_start: 0.9557 (pm20) cc_final: 0.9328 (pm20) REVERT: Q 6 LYS cc_start: 0.9677 (mtpp) cc_final: 0.9044 (mtmm) REVERT: Q 10 GLU cc_start: 0.9367 (tp30) cc_final: 0.8983 (mm-30) REVERT: Q 20 GLU cc_start: 0.9252 (tm-30) cc_final: 0.8956 (tm-30) REVERT: Q 24 GLU cc_start: 0.9385 (tp30) cc_final: 0.8870 (tm-30) REVERT: Q 27 LYS cc_start: 0.9439 (ttpp) cc_final: 0.9216 (ttpt) REVERT: GA 106 LYS cc_start: 0.9428 (ptpp) cc_final: 0.9116 (ptpp) REVERT: GA 113 LYS cc_start: 0.9608 (mttt) cc_final: 0.9385 (mtpp) REVERT: GA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9441 (mmmm) REVERT: GA 119 LEU cc_start: 0.9484 (mt) cc_final: 0.9191 (mt) REVERT: GA 120 GLU cc_start: 0.9439 (pt0) cc_final: 0.9157 (pt0) REVERT: HA 106 LYS cc_start: 0.9504 (ptpp) cc_final: 0.9110 (ptpp) REVERT: HA 117 LYS cc_start: 0.9825 (mttm) cc_final: 0.9501 (mmmm) REVERT: HA 119 LEU cc_start: 0.9313 (mt) cc_final: 0.8970 (mt) REVERT: HA 120 GLU cc_start: 0.9482 (pm20) cc_final: 0.9207 (pm20) REVERT: S 10 GLU cc_start: 0.9550 (tp30) cc_final: 0.8931 (mm-30) REVERT: S 13 LYS cc_start: 0.9686 (mtpt) cc_final: 0.9404 (mtmm) REVERT: S 24 GLU cc_start: 0.9443 (tp30) cc_final: 0.9194 (tm-30) REVERT: IA 101 GLN cc_start: 0.8774 (mp-120) cc_final: 0.8500 (tm-30) REVERT: IA 106 LYS cc_start: 0.9562 (ptpt) cc_final: 0.9327 (ptpp) REVERT: IA 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9504 (mmmm) REVERT: IA 119 LEU cc_start: 0.9408 (mt) cc_final: 0.9029 (mt) REVERT: IA 120 GLU cc_start: 0.9351 (pm20) cc_final: 0.9078 (pm20) REVERT: T 6 LYS cc_start: 0.9663 (mtmt) cc_final: 0.8968 (mtmm) REVERT: T 10 GLU cc_start: 0.9555 (tp30) cc_final: 0.9073 (mm-30) REVERT: T 20 GLU cc_start: 0.9395 (tm-30) cc_final: 0.9179 (tm-30) REVERT: T 26 LEU cc_start: 0.9441 (mm) cc_final: 0.9118 (mm) REVERT: JA 113 LYS cc_start: 0.9682 (mttt) cc_final: 0.9440 (mtpp) REVERT: JA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9193 (mt) REVERT: U 13 LYS cc_start: 0.9634 (mtpp) cc_final: 0.9316 (mtmm) REVERT: U 19 LEU cc_start: 0.9650 (mm) cc_final: 0.9309 (mm) REVERT: KA 110 GLU cc_start: 0.9637 (mt-10) cc_final: 0.9427 (mt-10) REVERT: KA 113 LYS cc_start: 0.9685 (mttt) cc_final: 0.9393 (mtmm) REVERT: KA 117 LYS cc_start: 0.9746 (mmtp) cc_final: 0.9533 (mmmm) REVERT: KA 119 LEU cc_start: 0.9429 (mt) cc_final: 0.9225 (mt) REVERT: V 10 GLU cc_start: 0.9529 (tp30) cc_final: 0.8730 (mm-30) REVERT: V 13 LYS cc_start: 0.9601 (mtpp) cc_final: 0.9247 (mtmm) REVERT: V 15 TYR cc_start: 0.9513 (t80) cc_final: 0.9226 (t80) REVERT: V 24 GLU cc_start: 0.9472 (tp30) cc_final: 0.9040 (tm-30) REVERT: V 27 LYS cc_start: 0.9464 (tttt) cc_final: 0.9142 (ptmm) REVERT: LA 110 GLU cc_start: 0.9664 (tt0) cc_final: 0.9329 (mp0) REVERT: LA 113 LYS cc_start: 0.9610 (mttt) cc_final: 0.9366 (mtmm) REVERT: LA 117 LYS cc_start: 0.9747 (mmtp) cc_final: 0.9487 (mmmm) REVERT: LA 119 LEU cc_start: 0.9455 (mt) cc_final: 0.9184 (mt) REVERT: W 6 LYS cc_start: 0.9666 (mttm) cc_final: 0.9039 (mtmm) REVERT: W 10 GLU cc_start: 0.9571 (tp30) cc_final: 0.9012 (mm-30) REVERT: W 15 TYR cc_start: 0.9515 (t80) cc_final: 0.9197 (t80) REVERT: W 24 GLU cc_start: 0.9369 (tp30) cc_final: 0.8967 (tm-30) REVERT: W 27 LYS cc_start: 0.9493 (tttt) cc_final: 0.9251 (ptmm) REVERT: MA 110 GLU cc_start: 0.9653 (tt0) cc_final: 0.9142 (mt-10) REVERT: MA 113 LYS cc_start: 0.9591 (mttt) cc_final: 0.9310 (mtmm) REVERT: MA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9478 (mmmm) REVERT: MA 119 LEU cc_start: 0.9452 (mt) cc_final: 0.9159 (mt) REVERT: MA 120 GLU cc_start: 0.9356 (pt0) cc_final: 0.8939 (pt0) REVERT: X 10 GLU cc_start: 0.9542 (mm-30) cc_final: 0.9065 (mm-30) REVERT: X 13 LYS cc_start: 0.9619 (mtpp) cc_final: 0.9248 (mtmm) REVERT: X 24 GLU cc_start: 0.9651 (tp30) cc_final: 0.9293 (tm-30) REVERT: X 27 LYS cc_start: 0.9479 (tttt) cc_final: 0.9218 (ptmm) REVERT: NA 106 LYS cc_start: 0.9524 (ptpp) cc_final: 0.9188 (ptpp) REVERT: NA 117 LYS cc_start: 0.9708 (mttm) cc_final: 0.9438 (mmmm) REVERT: NA 119 LEU cc_start: 0.9523 (mt) cc_final: 0.9178 (mt) REVERT: Y 4 ILE cc_start: 0.9493 (mt) cc_final: 0.9256 (mp) REVERT: Y 20 GLU cc_start: 0.9306 (tm-30) cc_final: 0.9046 (tm-30) REVERT: Y 24 GLU cc_start: 0.9484 (tp30) cc_final: 0.9052 (tm-30) REVERT: OA 119 LEU cc_start: 0.9421 (mt) cc_final: 0.9114 (mt) REVERT: OA 124 GLU cc_start: 0.9118 (pm20) cc_final: 0.8897 (pm20) REVERT: Z 10 GLU cc_start: 0.9525 (mm-30) cc_final: 0.8956 (mm-30) REVERT: Z 13 LYS cc_start: 0.9685 (mtpt) cc_final: 0.9439 (mtmm) REVERT: Z 15 TYR cc_start: 0.9532 (t80) cc_final: 0.9329 (t80) REVERT: Z 19 LEU cc_start: 0.9645 (mm) cc_final: 0.9306 (mm) REVERT: Z 24 GLU cc_start: 0.9553 (tp30) cc_final: 0.9122 (tm-30) REVERT: PA 110 GLU cc_start: 0.9641 (tt0) cc_final: 0.9245 (mt-10) REVERT: PA 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9384 (mtmm) REVERT: PA 117 LYS cc_start: 0.9712 (mmtp) cc_final: 0.9454 (mmmm) REVERT: PA 119 LEU cc_start: 0.9518 (mt) cc_final: 0.9246 (mt) REVERT: a 13 LYS cc_start: 0.9692 (mtpt) cc_final: 0.9447 (mtmm) REVERT: a 24 GLU cc_start: 0.9282 (tp30) cc_final: 0.8921 (tm-30) REVERT: QA 106 LYS cc_start: 0.9408 (ptpp) cc_final: 0.9043 (ptpp) REVERT: QA 117 LYS cc_start: 0.9798 (mttm) cc_final: 0.9562 (mmmm) REVERT: QA 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9130 (mt) REVERT: QA 120 GLU cc_start: 0.9578 (pm20) cc_final: 0.9192 (pm20) REVERT: b 10 GLU cc_start: 0.9530 (tp30) cc_final: 0.9302 (mm-30) REVERT: b 20 GLU cc_start: 0.9321 (tm-30) cc_final: 0.9015 (tm-30) REVERT: b 24 GLU cc_start: 0.9426 (tp30) cc_final: 0.9052 (tm-30) REVERT: RA 117 LYS cc_start: 0.9736 (mmmm) cc_final: 0.9534 (mmmm) REVERT: RA 119 LEU cc_start: 0.9320 (mt) cc_final: 0.9025 (mt) REVERT: c 13 LYS cc_start: 0.9623 (mtpp) cc_final: 0.9237 (mtmm) REVERT: c 24 GLU cc_start: 0.9431 (tp30) cc_final: 0.9223 (tm-30) REVERT: c 27 LYS cc_start: 0.9469 (tttt) cc_final: 0.9135 (ttpp) REVERT: SA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9470 (mmmm) REVERT: SA 119 LEU cc_start: 0.9399 (mt) cc_final: 0.9171 (mt) REVERT: d 6 LYS cc_start: 0.9693 (mtpp) cc_final: 0.9176 (mtmm) REVERT: d 10 GLU cc_start: 0.9488 (mm-30) cc_final: 0.8904 (mm-30) REVERT: d 24 GLU cc_start: 0.9474 (tp30) cc_final: 0.8972 (tm-30) REVERT: TA 106 LYS cc_start: 0.9434 (ptpp) cc_final: 0.9223 (ptpp) REVERT: TA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9472 (mtpp) REVERT: TA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9410 (mmmm) REVERT: TA 119 LEU cc_start: 0.9382 (mt) cc_final: 0.8989 (mt) REVERT: TA 120 GLU cc_start: 0.9429 (pm20) cc_final: 0.9223 (pm20) REVERT: e 10 GLU cc_start: 0.9490 (tp30) cc_final: 0.9272 (mm-30) REVERT: e 19 LEU cc_start: 0.9610 (mm) cc_final: 0.9153 (mm) REVERT: e 24 GLU cc_start: 0.9205 (tm-30) cc_final: 0.8735 (tm-30) REVERT: UA 113 LYS cc_start: 0.9726 (mtpp) cc_final: 0.9297 (mtmm) REVERT: UA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9469 (mmmm) REVERT: UA 119 LEU cc_start: 0.9293 (mt) cc_final: 0.8889 (mt) REVERT: UA 120 GLU cc_start: 0.9298 (pm20) cc_final: 0.9040 (pm20) REVERT: f 6 LYS cc_start: 0.9540 (mttt) cc_final: 0.9024 (mtmm) REVERT: f 10 GLU cc_start: 0.9535 (tp30) cc_final: 0.9027 (mm-30) REVERT: f 19 LEU cc_start: 0.9601 (mm) cc_final: 0.9377 (mm) REVERT: f 24 GLU cc_start: 0.9597 (tp30) cc_final: 0.9232 (tm-30) REVERT: VA 113 LYS cc_start: 0.9657 (mttt) cc_final: 0.9300 (mtmm) REVERT: VA 117 LYS cc_start: 0.9654 (mmtp) cc_final: 0.9397 (mmmm) REVERT: VA 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9313 (mt) REVERT: VA 120 GLU cc_start: 0.9330 (pt0) cc_final: 0.9097 (pt0) REVERT: g 6 LYS cc_start: 0.9584 (mttt) cc_final: 0.9231 (mtpp) REVERT: g 10 GLU cc_start: 0.9401 (tp30) cc_final: 0.8842 (mm-30) REVERT: g 24 GLU cc_start: 0.9331 (tp30) cc_final: 0.9031 (tm-30) REVERT: g 29 GLN cc_start: 0.8472 (mt0) cc_final: 0.8236 (tp-100) REVERT: WA 117 LYS cc_start: 0.9723 (mttm) cc_final: 0.9400 (mmmm) REVERT: WA 119 LEU cc_start: 0.9374 (mt) cc_final: 0.9100 (mt) REVERT: WA 120 GLU cc_start: 0.9416 (pt0) cc_final: 0.9096 (pt0) REVERT: h 6 LYS cc_start: 0.9611 (mttt) cc_final: 0.8979 (mtmm) REVERT: h 10 GLU cc_start: 0.9583 (mm-30) cc_final: 0.9013 (mm-30) REVERT: XA 110 GLU cc_start: 0.9670 (tt0) cc_final: 0.9392 (mt-10) REVERT: XA 119 LEU cc_start: 0.9423 (mt) cc_final: 0.9176 (mt) REVERT: i 6 LYS cc_start: 0.9648 (mtpp) cc_final: 0.8881 (mtmm) REVERT: i 10 GLU cc_start: 0.9485 (tp30) cc_final: 0.9063 (mm-30) REVERT: i 24 GLU cc_start: 0.9422 (tp30) cc_final: 0.8945 (tm-30) REVERT: YA 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9248 (mt) REVERT: j 6 LYS cc_start: 0.9694 (mtmt) cc_final: 0.9427 (mtmm) REVERT: j 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.9046 (tm-30) REVERT: j 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9195 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9495 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9230 (mt) REVERT: ZA 120 GLU cc_start: 0.9467 (pt0) cc_final: 0.9213 (pt0) REVERT: k 10 GLU cc_start: 0.9463 (mm-30) cc_final: 0.8956 (mm-30) REVERT: k 13 LYS cc_start: 0.9762 (mtpp) cc_final: 0.9384 (mtmm) REVERT: k 24 GLU cc_start: 0.9607 (tp30) cc_final: 0.9233 (tp30) REVERT: aA 110 GLU cc_start: 0.9666 (tt0) cc_final: 0.9064 (tp30) REVERT: aA 113 LYS cc_start: 0.9691 (mttt) cc_final: 0.9453 (mtpp) REVERT: aA 117 LYS cc_start: 0.9795 (mttm) cc_final: 0.9479 (mmmm) REVERT: aA 120 GLU cc_start: 0.9444 (pm20) cc_final: 0.9129 (pm20) REVERT: aA 126 LEU cc_start: 0.8875 (mt) cc_final: 0.8493 (mt) REVERT: l 13 LYS cc_start: 0.9647 (mtpp) cc_final: 0.9000 (mtmm) REVERT: l 24 GLU cc_start: 0.9463 (mm-30) cc_final: 0.9082 (tm-30) REVERT: bA 110 GLU cc_start: 0.9388 (mt-10) cc_final: 0.9051 (mt-10) REVERT: bA 113 LYS cc_start: 0.9599 (mtpp) cc_final: 0.9272 (mttp) REVERT: bA 117 LYS cc_start: 0.9699 (mmtp) cc_final: 0.9466 (mmmm) REVERT: bA 119 LEU cc_start: 0.9441 (mt) cc_final: 0.9111 (mt) REVERT: m 6 LYS cc_start: 0.9513 (mttt) cc_final: 0.8925 (mtmm) REVERT: m 10 GLU cc_start: 0.9558 (tp30) cc_final: 0.9022 (mm-30) REVERT: m 13 LYS cc_start: 0.9693 (mtpt) cc_final: 0.9458 (mtpp) REVERT: m 19 LEU cc_start: 0.9592 (mm) cc_final: 0.9172 (mm) REVERT: cA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9456 (mmmm) REVERT: cA 120 GLU cc_start: 0.9337 (pt0) cc_final: 0.9113 (pt0) REVERT: n 10 GLU cc_start: 0.9544 (tp30) cc_final: 0.9045 (mm-30) REVERT: dA 106 LYS cc_start: 0.9499 (ptpt) cc_final: 0.9157 (ptpp) REVERT: dA 110 GLU cc_start: 0.9668 (mt-10) cc_final: 0.9416 (mt-10) REVERT: dA 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9214 (mt) REVERT: o 10 GLU cc_start: 0.9477 (mm-30) cc_final: 0.9135 (mm-30) REVERT: o 24 GLU cc_start: 0.9497 (tp30) cc_final: 0.9091 (tm-30) REVERT: eA 117 LYS cc_start: 0.9659 (mmmm) cc_final: 0.9232 (mmmm) REVERT: eA 119 LEU cc_start: 0.9438 (mt) cc_final: 0.9117 (mt) REVERT: p 10 GLU cc_start: 0.9552 (tp30) cc_final: 0.8983 (mm-30) REVERT: p 24 GLU cc_start: 0.9657 (tp30) cc_final: 0.9227 (tm-30) REVERT: p 27 LYS cc_start: 0.9594 (tttt) cc_final: 0.9365 (ptmm) REVERT: fA 106 LYS cc_start: 0.9513 (ptpt) cc_final: 0.9152 (ptpp) REVERT: fA 110 GLU cc_start: 0.9660 (tt0) cc_final: 0.9159 (mt-10) REVERT: fA 113 LYS cc_start: 0.9571 (mttt) cc_final: 0.9278 (mtmm) REVERT: fA 117 LYS cc_start: 0.9689 (mmtp) cc_final: 0.9443 (mmmm) REVERT: fA 119 LEU cc_start: 0.9521 (mt) cc_final: 0.9283 (mt) REVERT: q 10 GLU cc_start: 0.9594 (mm-30) cc_final: 0.8964 (mm-30) REVERT: q 20 GLU cc_start: 0.9242 (tm-30) cc_final: 0.8971 (tm-30) REVERT: q 24 GLU cc_start: 0.9424 (tp30) cc_final: 0.8999 (tm-30) REVERT: q 27 LYS cc_start: 0.9451 (tttt) cc_final: 0.9219 (ptmm) REVERT: gA 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9394 (mmmm) REVERT: gA 119 LEU cc_start: 0.9277 (mt) cc_final: 0.9019 (mt) REVERT: r 10 GLU cc_start: 0.9612 (mm-30) cc_final: 0.9037 (mm-30) REVERT: hA 113 LYS cc_start: 0.9649 (mttt) cc_final: 0.9309 (mtmm) REVERT: hA 117 LYS cc_start: 0.9680 (mmtp) cc_final: 0.9416 (mmmm) REVERT: hA 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9186 (mt) REVERT: s 6 LYS cc_start: 0.9575 (mttt) cc_final: 0.9334 (mtmm) REVERT: s 19 LEU cc_start: 0.9614 (mm) cc_final: 0.9397 (mm) REVERT: s 20 GLU cc_start: 0.9092 (tm-30) cc_final: 0.8891 (tm-30) REVERT: iA 117 LYS cc_start: 0.9798 (mttm) cc_final: 0.9494 (mmmm) REVERT: iA 119 LEU cc_start: 0.9320 (mt) cc_final: 0.8945 (mt) REVERT: t 10 GLU cc_start: 0.9532 (mm-30) cc_final: 0.8930 (mm-30) REVERT: t 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9416 (mtmm) REVERT: t 20 GLU cc_start: 0.9254 (tm-30) cc_final: 0.8923 (tm-30) REVERT: t 24 GLU cc_start: 0.9463 (tp30) cc_final: 0.8991 (tm-30) REVERT: t 25 ILE cc_start: 0.9455 (mt) cc_final: 0.9250 (mt) REVERT: jA 117 LYS cc_start: 0.9826 (mttm) cc_final: 0.9584 (mmmm) REVERT: jA 120 GLU cc_start: 0.9518 (pm20) cc_final: 0.9234 (pm20) REVERT: kA 117 LYS cc_start: 0.9650 (mmmm) cc_final: 0.9354 (mmmm) REVERT: v 6 LYS cc_start: 0.9626 (mttt) cc_final: 0.9278 (mtmm) REVERT: v 10 GLU cc_start: 0.9596 (tp30) cc_final: 0.9022 (mm-30) REVERT: v 24 GLU cc_start: 0.9472 (tp30) cc_final: 0.9043 (tm-30) REVERT: lA 106 LYS cc_start: 0.9529 (ptpp) cc_final: 0.9298 (ptpp) REVERT: lA 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9429 (mtpp) REVERT: lA 117 LYS cc_start: 0.9804 (mttm) cc_final: 0.9543 (mmmm) REVERT: lA 119 LEU cc_start: 0.9503 (mt) cc_final: 0.9119 (mt) REVERT: lA 120 GLU cc_start: 0.9515 (pm20) cc_final: 0.9142 (pm20) REVERT: w 10 GLU cc_start: 0.9602 (tp30) cc_final: 0.9383 (mm-30) REVERT: w 13 LYS cc_start: 0.9730 (mtpp) cc_final: 0.9481 (mtpp) REVERT: mA 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9414 (mmmm) REVERT: x 15 TYR cc_start: 0.9524 (t80) cc_final: 0.9288 (t80) REVERT: x 19 LEU cc_start: 0.9703 (mm) cc_final: 0.9317 (mm) REVERT: x 24 GLU cc_start: 0.9619 (tp30) cc_final: 0.9168 (tm-30) REVERT: nA 106 LYS cc_start: 0.9618 (ptpt) cc_final: 0.9264 (ptpp) REVERT: nA 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9267 (mt-10) REVERT: nA 113 LYS cc_start: 0.9672 (mttt) cc_final: 0.9404 (mttp) REVERT: nA 119 LEU cc_start: 0.9545 (mt) cc_final: 0.9216 (mt) REVERT: y 10 GLU cc_start: 0.9635 (tp30) cc_final: 0.9348 (mm-30) REVERT: y 15 TYR cc_start: 0.9581 (t80) cc_final: 0.9344 (t80) REVERT: y 24 GLU cc_start: 0.9487 (tp30) cc_final: 0.9190 (tm-30) REVERT: oA 106 LYS cc_start: 0.9504 (ptpp) cc_final: 0.9300 (ptpp) REVERT: oA 113 LYS cc_start: 0.9740 (mttt) cc_final: 0.9481 (mtpp) REVERT: oA 117 LYS cc_start: 0.9803 (mttm) cc_final: 0.9602 (mmmm) REVERT: oA 119 LEU cc_start: 0.9628 (mt) cc_final: 0.9428 (mt) REVERT: oA 120 GLU cc_start: 0.9507 (pm20) cc_final: 0.9269 (pm20) REVERT: oA 125 ILE cc_start: 0.9313 (mm) cc_final: 0.9080 (tp) REVERT: z 10 GLU cc_start: 0.9548 (tp30) cc_final: 0.8894 (mm-30) REVERT: z 15 TYR cc_start: 0.9575 (t80) cc_final: 0.9374 (t80) REVERT: z 19 LEU cc_start: 0.9750 (mm) cc_final: 0.9227 (mm) REVERT: z 24 GLU cc_start: 0.9632 (tp30) cc_final: 0.9306 (tm-30) REVERT: pA 110 GLU cc_start: 0.9667 (tt0) cc_final: 0.9366 (mt-10) REVERT: pA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9459 (mmmm) REVERT: pA 119 LEU cc_start: 0.9346 (mt) cc_final: 0.9037 (mt) REVERT: pA 120 GLU cc_start: 0.9528 (pm20) cc_final: 0.9193 (pm20) outliers start: 4 outliers final: 2 residues processed: 1486 average time/residue: 0.3846 time to fit residues: 843.9785 Evaluate side-chains 1243 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1241 time to evaluate : 2.743 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 194 optimal weight: 6.9990 chunk 22 optimal weight: 10.0000 chunk 114 optimal weight: 8.9990 chunk 146 optimal weight: 4.9990 chunk 113 optimal weight: 4.9990 chunk 169 optimal weight: 2.9990 chunk 112 optimal weight: 7.9990 chunk 200 optimal weight: 10.0000 chunk 125 optimal weight: 6.9990 chunk 122 optimal weight: 10.0000 chunk 92 optimal weight: 8.9990 overall best weight: 5.3990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: E 22 HIS ** 8 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8754 moved from start: 0.5061 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.052 23504 Z= 0.331 Angle : 0.682 8.568 31512 Z= 0.401 Chirality : 0.043 0.167 3848 Planarity : 0.002 0.017 3952 Dihedral : 4.044 33.080 3120 Min Nonbonded Distance : 2.334 Molprobity Statistics. All-atom Clashscore : 14.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.11 % Favored : 99.89 % Rotamer: Outliers : 0.00 % Allowed : 1.65 % Favored : 98.35 % 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: 4.07 (0.13), residues: 2808 helix: 2.66 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.002 HISFA 122 TYR 0.027 0.002 TYR Y 15 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1418 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1418 time to evaluate : 2.609 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: A 10 GLU cc_start: 0.9508 (mm-30) cc_final: 0.8513 (mm-30) REVERT: A 13 LYS cc_start: 0.9748 (mtpp) cc_final: 0.9346 (mtmm) REVERT: A 19 LEU cc_start: 0.9527 (mm) cc_final: 0.9196 (mm) REVERT: A 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9295 (tp30) REVERT: 0 113 LYS cc_start: 0.9738 (mttt) cc_final: 0.9454 (mtpp) REVERT: 0 117 LYS cc_start: 0.9837 (mttm) cc_final: 0.9511 (mmmm) REVERT: 0 120 GLU cc_start: 0.9418 (pt0) cc_final: 0.9156 (pt0) REVERT: B 10 GLU cc_start: 0.9557 (tp30) cc_final: 0.8955 (mm-30) REVERT: B 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9074 (tm-30) REVERT: B 24 GLU cc_start: 0.9385 (tp30) cc_final: 0.8841 (tm-30) REVERT: 1 113 LYS cc_start: 0.9736 (mtpp) cc_final: 0.9519 (mtpp) REVERT: 1 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9516 (mmmm) REVERT: 1 119 LEU cc_start: 0.9487 (mt) cc_final: 0.9183 (mt) REVERT: C 13 LYS cc_start: 0.9705 (mtpt) cc_final: 0.9435 (mtmm) REVERT: 2 110 GLU cc_start: 0.9654 (tt0) cc_final: 0.9250 (mt-10) REVERT: 2 113 LYS cc_start: 0.9733 (mttt) cc_final: 0.9416 (mtmm) REVERT: 2 119 LEU cc_start: 0.9579 (mt) cc_final: 0.9250 (mt) REVERT: 2 127 LYS cc_start: 0.8702 (ptpp) cc_final: 0.8421 (pttm) REVERT: D 13 LYS cc_start: 0.9657 (mtpp) cc_final: 0.9264 (mtmm) REVERT: D 24 GLU cc_start: 0.9550 (tp30) cc_final: 0.9278 (tm-30) REVERT: 3 113 LYS cc_start: 0.9691 (mttt) cc_final: 0.9456 (mtpp) REVERT: 3 117 LYS cc_start: 0.9762 (mmtp) cc_final: 0.9550 (mmmm) REVERT: 3 119 LEU cc_start: 0.9630 (mt) cc_final: 0.9356 (mt) REVERT: E 13 LYS cc_start: 0.9724 (mtpp) cc_final: 0.9387 (mtmm) REVERT: E 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9228 (tm-30) REVERT: 4 110 GLU cc_start: 0.9670 (tt0) cc_final: 0.9302 (mt-10) REVERT: 4 113 LYS cc_start: 0.9739 (mttt) cc_final: 0.9434 (mtmm) REVERT: F 27 LYS cc_start: 0.9477 (tttt) cc_final: 0.9170 (ttpp) REVERT: 5 110 GLU cc_start: 0.9671 (tt0) cc_final: 0.9261 (mt-10) REVERT: 5 113 LYS cc_start: 0.9720 (mttt) cc_final: 0.9460 (mtmm) REVERT: 5 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9563 (mmmm) REVERT: 5 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9176 (mt) REVERT: G 6 LYS cc_start: 0.9641 (mttm) cc_final: 0.9243 (mtmm) REVERT: G 8 ASP cc_start: 0.9742 (m-30) cc_final: 0.9535 (m-30) REVERT: G 10 GLU cc_start: 0.9526 (mm-30) cc_final: 0.8552 (mm-30) REVERT: G 13 LYS cc_start: 0.9718 (mtpp) cc_final: 0.9196 (mtmm) REVERT: G 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.9085 (tm-30) REVERT: G 24 GLU cc_start: 0.9428 (tp30) cc_final: 0.8942 (tm-30) REVERT: 6 117 LYS cc_start: 0.9769 (mmtp) cc_final: 0.9551 (mmmm) REVERT: H 24 GLU cc_start: 0.9624 (tp30) cc_final: 0.9147 (tp30) REVERT: 7 117 LYS cc_start: 0.9722 (mmtp) cc_final: 0.9443 (mmmm) REVERT: 7 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9235 (mt) REVERT: I 19 LEU cc_start: 0.9599 (mm) cc_final: 0.9393 (mm) REVERT: I 20 GLU cc_start: 0.9352 (tm-30) cc_final: 0.9018 (tm-30) REVERT: I 24 GLU cc_start: 0.9496 (tp30) cc_final: 0.8984 (tm-30) REVERT: 8 106 LYS cc_start: 0.9644 (ptpt) cc_final: 0.9418 (ptpp) REVERT: 8 117 LYS cc_start: 0.9824 (mttm) cc_final: 0.9364 (mmmm) REVERT: 8 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9180 (mt) REVERT: J 6 LYS cc_start: 0.9678 (mtpp) cc_final: 0.9152 (mtmm) REVERT: J 20 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9082 (tm-30) REVERT: J 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.8994 (tm-30) REVERT: 9 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9458 (mmmm) REVERT: 9 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9247 (mt) REVERT: 9 120 GLU cc_start: 0.9453 (pm20) cc_final: 0.9193 (pm20) REVERT: K 13 LYS cc_start: 0.9566 (mtpt) cc_final: 0.9265 (mtmm) REVERT: K 19 LEU cc_start: 0.9557 (mm) cc_final: 0.9199 (mm) REVERT: K 20 GLU cc_start: 0.9313 (tm-30) cc_final: 0.9090 (tm-30) REVERT: AA 106 LYS cc_start: 0.9582 (ptpt) cc_final: 0.9328 (ptpp) REVERT: AA 110 GLU cc_start: 0.9592 (tt0) cc_final: 0.9269 (mt-10) REVERT: AA 117 LYS cc_start: 0.9838 (mttm) cc_final: 0.9576 (mmmm) REVERT: AA 120 GLU cc_start: 0.9513 (pt0) cc_final: 0.9252 (pt0) REVERT: L 8 ASP cc_start: 0.9771 (m-30) cc_final: 0.9556 (m-30) REVERT: L 10 GLU cc_start: 0.9577 (tp30) cc_final: 0.9089 (mm-30) REVERT: L 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9025 (tm-30) REVERT: L 27 LYS cc_start: 0.9644 (tttt) cc_final: 0.9292 (ptmm) REVERT: BA 113 LYS cc_start: 0.9710 (mttt) cc_final: 0.9492 (mtpp) REVERT: BA 117 LYS cc_start: 0.9857 (mttm) cc_final: 0.9449 (mmmm) REVERT: BA 119 LEU cc_start: 0.9493 (mt) cc_final: 0.9275 (mt) REVERT: M 10 GLU cc_start: 0.9605 (tp30) cc_final: 0.9067 (mm-30) REVERT: M 13 LYS cc_start: 0.9629 (mtpt) cc_final: 0.9410 (mtpp) REVERT: M 27 LYS cc_start: 0.9565 (tttt) cc_final: 0.9347 (ptmm) REVERT: CA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9294 (mtmm) REVERT: CA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9516 (mmmm) REVERT: CA 119 LEU cc_start: 0.9658 (mt) cc_final: 0.9334 (mt) REVERT: N 24 GLU cc_start: 0.9583 (tp30) cc_final: 0.9222 (tm-30) REVERT: DA 106 LYS cc_start: 0.9572 (ptmm) cc_final: 0.9235 (ptpp) REVERT: DA 113 LYS cc_start: 0.9587 (mtpp) cc_final: 0.9032 (mtmm) REVERT: DA 117 LYS cc_start: 0.9766 (mttm) cc_final: 0.9430 (mmmm) REVERT: O 13 LYS cc_start: 0.9629 (mtpt) cc_final: 0.9134 (mtmm) REVERT: O 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9074 (tm-30) REVERT: O 26 LEU cc_start: 0.9619 (mm) cc_final: 0.9320 (mm) REVERT: EA 113 LYS cc_start: 0.9701 (mtpt) cc_final: 0.9434 (mtmm) REVERT: EA 117 LYS cc_start: 0.9723 (mmtp) cc_final: 0.9454 (mmmm) REVERT: EA 119 LEU cc_start: 0.9518 (mt) cc_final: 0.9271 (mt) REVERT: P 13 LYS cc_start: 0.9657 (mtpp) cc_final: 0.9252 (mtmm) REVERT: P 19 LEU cc_start: 0.9647 (mm) cc_final: 0.9199 (mm) REVERT: P 24 GLU cc_start: 0.9463 (tm-30) cc_final: 0.9074 (tm-30) REVERT: FA 110 GLU cc_start: 0.9732 (tt0) cc_final: 0.9461 (tt0) REVERT: FA 113 LYS cc_start: 0.9707 (mttt) cc_final: 0.9402 (mtmm) REVERT: FA 117 LYS cc_start: 0.9822 (mttm) cc_final: 0.9513 (mmmm) REVERT: FA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9311 (mt) REVERT: FA 127 LYS cc_start: 0.9333 (ptmm) cc_final: 0.9118 (pttm) REVERT: Q 10 GLU cc_start: 0.9388 (tp30) cc_final: 0.8990 (mm-30) REVERT: Q 20 GLU cc_start: 0.9307 (tm-30) cc_final: 0.9036 (tm-30) REVERT: Q 24 GLU cc_start: 0.9416 (tp30) cc_final: 0.8739 (tm-30) REVERT: GA 106 LYS cc_start: 0.9486 (ptpp) cc_final: 0.9134 (ptpp) REVERT: GA 113 LYS cc_start: 0.9649 (mttt) cc_final: 0.9413 (mtpp) REVERT: GA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9438 (mmmm) REVERT: GA 120 GLU cc_start: 0.9438 (pt0) cc_final: 0.9134 (pt0) REVERT: HA 117 LYS cc_start: 0.9824 (mttm) cc_final: 0.9511 (mmmm) REVERT: HA 119 LEU cc_start: 0.9519 (mt) cc_final: 0.9241 (mt) REVERT: S 13 LYS cc_start: 0.9734 (mtpt) cc_final: 0.9402 (mtmm) REVERT: S 19 LEU cc_start: 0.9611 (mm) cc_final: 0.9333 (mm) REVERT: IA 113 LYS cc_start: 0.9717 (mtpt) cc_final: 0.9460 (mtpp) REVERT: IA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9507 (mmmm) REVERT: IA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9270 (mt) REVERT: T 6 LYS cc_start: 0.9628 (mtmt) cc_final: 0.8995 (mtmm) REVERT: T 10 GLU cc_start: 0.9548 (tp30) cc_final: 0.9027 (mm-30) REVERT: T 26 LEU cc_start: 0.9527 (mm) cc_final: 0.9238 (mm) REVERT: T 27 LYS cc_start: 0.9418 (ttpp) cc_final: 0.9210 (ttmm) REVERT: JA 106 LYS cc_start: 0.9553 (ptpp) cc_final: 0.9343 (ptpp) REVERT: JA 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9471 (mtpp) REVERT: JA 119 LEU cc_start: 0.9565 (mt) cc_final: 0.9291 (mt) REVERT: U 13 LYS cc_start: 0.9674 (mtpp) cc_final: 0.9294 (mtmm) REVERT: U 19 LEU cc_start: 0.9655 (mm) cc_final: 0.9303 (mm) REVERT: KA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9379 (mtmm) REVERT: KA 117 LYS cc_start: 0.9725 (mmtp) cc_final: 0.9462 (mmmm) REVERT: KA 119 LEU cc_start: 0.9586 (mt) cc_final: 0.9308 (mt) REVERT: V 6 LYS cc_start: 0.9645 (mttt) cc_final: 0.9043 (mtmm) REVERT: V 10 GLU cc_start: 0.9524 (tp30) cc_final: 0.8734 (mm-30) REVERT: V 13 LYS cc_start: 0.9612 (mtpp) cc_final: 0.9181 (mtmm) REVERT: V 24 GLU cc_start: 0.9560 (tp30) cc_final: 0.9133 (tm-30) REVERT: V 27 LYS cc_start: 0.9477 (tttt) cc_final: 0.9149 (ptmm) REVERT: LA 110 GLU cc_start: 0.9636 (tt0) cc_final: 0.9366 (mp0) REVERT: LA 113 LYS cc_start: 0.9646 (mttt) cc_final: 0.9370 (mtmm) REVERT: LA 117 LYS cc_start: 0.9728 (mmtp) cc_final: 0.9515 (mmmm) REVERT: LA 119 LEU cc_start: 0.9599 (mt) cc_final: 0.9329 (mt) REVERT: W 6 LYS cc_start: 0.9704 (mttm) cc_final: 0.9020 (mtmm) REVERT: W 10 GLU cc_start: 0.9547 (tp30) cc_final: 0.8978 (mm-30) REVERT: W 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.9033 (tm-30) REVERT: W 27 LYS cc_start: 0.9553 (tttt) cc_final: 0.9343 (ptmm) REVERT: MA 110 GLU cc_start: 0.9614 (tt0) cc_final: 0.9169 (mt-10) REVERT: MA 113 LYS cc_start: 0.9635 (mttt) cc_final: 0.9370 (mtmm) REVERT: MA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9543 (mmmm) REVERT: MA 119 LEU cc_start: 0.9534 (mt) cc_final: 0.9261 (mt) REVERT: MA 120 GLU cc_start: 0.9375 (pt0) cc_final: 0.9059 (pt0) REVERT: MA 124 GLU cc_start: 0.9197 (pp20) cc_final: 0.8837 (pp20) REVERT: X 8 ASP cc_start: 0.9714 (m-30) cc_final: 0.9502 (m-30) REVERT: X 24 GLU cc_start: 0.9695 (tp30) cc_final: 0.9347 (tm-30) REVERT: X 27 LYS cc_start: 0.9459 (tttt) cc_final: 0.9239 (ptmm) REVERT: NA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9535 (mmmm) REVERT: NA 119 LEU cc_start: 0.9560 (mt) cc_final: 0.9247 (mt) REVERT: Y 10 GLU cc_start: 0.9440 (mm-30) cc_final: 0.8952 (mm-30) REVERT: Y 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9052 (tm-30) REVERT: Y 24 GLU cc_start: 0.9553 (tp30) cc_final: 0.9077 (tm-30) REVERT: OA 119 LEU cc_start: 0.9488 (mt) cc_final: 0.9196 (mt) REVERT: Z 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9336 (mtmm) REVERT: Z 15 TYR cc_start: 0.9503 (t80) cc_final: 0.9286 (t80) REVERT: Z 19 LEU cc_start: 0.9625 (mm) cc_final: 0.9231 (mm) REVERT: Z 24 GLU cc_start: 0.9622 (tp30) cc_final: 0.9045 (tm-30) REVERT: PA 110 GLU cc_start: 0.9627 (tt0) cc_final: 0.9180 (mt-10) REVERT: PA 113 LYS cc_start: 0.9717 (mttt) cc_final: 0.9332 (mtmm) REVERT: PA 117 LYS cc_start: 0.9698 (mmtp) cc_final: 0.9462 (mmmm) REVERT: PA 119 LEU cc_start: 0.9587 (mt) cc_final: 0.9360 (mt) REVERT: a 13 LYS cc_start: 0.9704 (mtpt) cc_final: 0.9431 (mtmm) REVERT: a 24 GLU cc_start: 0.9396 (tp30) cc_final: 0.8940 (tm-30) REVERT: QA 110 GLU cc_start: 0.9668 (mt-10) cc_final: 0.9335 (mt-10) REVERT: QA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9501 (mmmm) REVERT: QA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9296 (mt) REVERT: QA 120 GLU cc_start: 0.9504 (pm20) cc_final: 0.9238 (pm20) REVERT: b 10 GLU cc_start: 0.9542 (tp30) cc_final: 0.9315 (mm-30) REVERT: b 20 GLU cc_start: 0.9402 (tm-30) cc_final: 0.9051 (tm-30) REVERT: b 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.9145 (tm-30) REVERT: RA 117 LYS cc_start: 0.9821 (mmmm) cc_final: 0.9406 (mmmm) REVERT: RA 119 LEU cc_start: 0.9392 (mt) cc_final: 0.9056 (mt) REVERT: c 19 LEU cc_start: 0.9659 (mm) cc_final: 0.9369 (mm) REVERT: c 20 GLU cc_start: 0.9362 (tm-30) cc_final: 0.9036 (tm-30) REVERT: c 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.9230 (tm-30) REVERT: c 27 LYS cc_start: 0.9520 (tttt) cc_final: 0.9196 (ttpp) REVERT: SA 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9425 (mmmm) REVERT: SA 119 LEU cc_start: 0.9582 (mt) cc_final: 0.9354 (mt) REVERT: d 8 ASP cc_start: 0.9745 (m-30) cc_final: 0.9482 (m-30) REVERT: d 10 GLU cc_start: 0.9498 (mm-30) cc_final: 0.8872 (mm-30) REVERT: d 24 GLU cc_start: 0.9549 (tp30) cc_final: 0.9026 (tm-30) REVERT: TA 113 LYS cc_start: 0.9717 (mttt) cc_final: 0.9472 (mtpp) REVERT: TA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9387 (mmmm) REVERT: TA 119 LEU cc_start: 0.9438 (mt) cc_final: 0.9042 (mt) REVERT: TA 120 GLU cc_start: 0.9453 (pm20) cc_final: 0.9212 (pm20) REVERT: e 19 LEU cc_start: 0.9608 (mm) cc_final: 0.9118 (mm) REVERT: e 24 GLU cc_start: 0.9349 (tm-30) cc_final: 0.8964 (tm-30) REVERT: UA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9490 (mmmm) REVERT: UA 119 LEU cc_start: 0.9429 (mt) cc_final: 0.9074 (mt) REVERT: f 6 LYS cc_start: 0.9622 (mttt) cc_final: 0.9044 (mtmt) REVERT: f 10 GLU cc_start: 0.9562 (tp30) cc_final: 0.8995 (mm-30) REVERT: f 19 LEU cc_start: 0.9633 (mm) cc_final: 0.9393 (mm) REVERT: f 24 GLU cc_start: 0.9648 (tp30) cc_final: 0.9363 (tm-30) REVERT: VA 113 LYS cc_start: 0.9678 (mttt) cc_final: 0.9315 (mtmm) REVERT: VA 117 LYS cc_start: 0.9674 (mmtp) cc_final: 0.9391 (mmmm) REVERT: VA 120 GLU cc_start: 0.9371 (pt0) cc_final: 0.9162 (pt0) REVERT: g 6 LYS cc_start: 0.9602 (mttt) cc_final: 0.9021 (mtmm) REVERT: g 8 ASP cc_start: 0.9645 (m-30) cc_final: 0.9432 (m-30) REVERT: g 10 GLU cc_start: 0.9447 (tp30) cc_final: 0.8937 (mm-30) REVERT: g 24 GLU cc_start: 0.9374 (tp30) cc_final: 0.9035 (tm-30) REVERT: WA 106 LYS cc_start: 0.9492 (ptpp) cc_final: 0.9278 (ptpp) REVERT: WA 117 LYS cc_start: 0.9732 (mttm) cc_final: 0.9425 (mmmm) REVERT: WA 120 GLU cc_start: 0.9446 (pt0) cc_final: 0.9003 (pt0) REVERT: h 6 LYS cc_start: 0.9602 (mttt) cc_final: 0.8997 (mtmm) REVERT: h 10 GLU cc_start: 0.9598 (mm-30) cc_final: 0.8984 (mm-30) REVERT: h 19 LEU cc_start: 0.9635 (mm) cc_final: 0.9375 (mm) REVERT: h 24 GLU cc_start: 0.9717 (tp30) cc_final: 0.9272 (tm-30) REVERT: XA 110 GLU cc_start: 0.9651 (tt0) cc_final: 0.9368 (mt-10) REVERT: XA 117 LYS cc_start: 0.9762 (mmtp) cc_final: 0.9520 (mmmm) REVERT: XA 119 LEU cc_start: 0.9578 (mt) cc_final: 0.9336 (mt) REVERT: i 20 GLU cc_start: 0.9354 (tm-30) cc_final: 0.9138 (tm-30) REVERT: i 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.9022 (tm-30) REVERT: YA 118 ILE cc_start: 0.9664 (tt) cc_final: 0.9415 (pt) REVERT: YA 119 LEU cc_start: 0.9646 (mt) cc_final: 0.9352 (mt) REVERT: j 19 LEU cc_start: 0.9604 (mm) cc_final: 0.9384 (mm) REVERT: j 20 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9065 (tm-30) REVERT: j 24 GLU cc_start: 0.9568 (tp30) cc_final: 0.9329 (tp30) REVERT: ZA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9275 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9593 (mt) cc_final: 0.9369 (mt) REVERT: ZA 120 GLU cc_start: 0.9487 (pt0) cc_final: 0.9131 (pp20) REVERT: k 6 LYS cc_start: 0.9565 (mtmt) cc_final: 0.9175 (mtmm) REVERT: k 24 GLU cc_start: 0.9631 (tp30) cc_final: 0.9169 (tp30) REVERT: aA 110 GLU cc_start: 0.9675 (tt0) cc_final: 0.9147 (tp30) REVERT: aA 113 LYS cc_start: 0.9732 (mttt) cc_final: 0.9485 (mtpp) REVERT: aA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9487 (mmmm) REVERT: aA 124 GLU cc_start: 0.9587 (mm-30) cc_final: 0.9273 (mm-30) REVERT: aA 127 LYS cc_start: 0.9365 (ptmm) cc_final: 0.9136 (pttp) REVERT: l 10 GLU cc_start: 0.9514 (tp30) cc_final: 0.8992 (mm-30) REVERT: l 24 GLU cc_start: 0.9512 (mm-30) cc_final: 0.9134 (tm-30) REVERT: bA 110 GLU cc_start: 0.9414 (mt-10) cc_final: 0.9145 (mt-10) REVERT: bA 117 LYS cc_start: 0.9772 (mmtp) cc_final: 0.9481 (mmmm) REVERT: bA 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9180 (mt) REVERT: m 13 LYS cc_start: 0.9675 (mtpt) cc_final: 0.9336 (mtmm) REVERT: m 19 LEU cc_start: 0.9533 (mm) cc_final: 0.9171 (mm) REVERT: m 20 GLU cc_start: 0.9077 (pp20) cc_final: 0.8745 (pp20) REVERT: m 24 GLU cc_start: 0.9152 (tm-30) cc_final: 0.8827 (tm-30) REVERT: cA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9482 (mmmm) REVERT: cA 119 LEU cc_start: 0.9572 (mt) cc_final: 0.9305 (mt) REVERT: cA 120 GLU cc_start: 0.9373 (pt0) cc_final: 0.9048 (pt0) REVERT: dA 110 GLU cc_start: 0.9667 (mt-10) cc_final: 0.9408 (mt-10) REVERT: dA 119 LEU cc_start: 0.9635 (mt) cc_final: 0.9408 (mt) REVERT: dA 124 GLU cc_start: 0.9291 (pp20) cc_final: 0.9089 (pp20) REVERT: o 10 GLU cc_start: 0.9519 (mm-30) cc_final: 0.8786 (mm-30) REVERT: eA 117 LYS cc_start: 0.9685 (mmmm) cc_final: 0.9265 (mmmm) REVERT: eA 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9210 (mt) REVERT: p 24 GLU cc_start: 0.9702 (tp30) cc_final: 0.9286 (tm-30) REVERT: p 27 LYS cc_start: 0.9608 (tttt) cc_final: 0.9380 (ptmm) REVERT: fA 106 LYS cc_start: 0.9532 (ptpt) cc_final: 0.9153 (ptpp) REVERT: fA 110 GLU cc_start: 0.9638 (tt0) cc_final: 0.9235 (mt-10) REVERT: fA 113 LYS cc_start: 0.9621 (mttt) cc_final: 0.9310 (mtmm) REVERT: fA 117 LYS cc_start: 0.9741 (mmtp) cc_final: 0.9498 (mmmm) REVERT: fA 119 LEU cc_start: 0.9617 (mt) cc_final: 0.9336 (mt) REVERT: q 8 ASP cc_start: 0.9757 (m-30) cc_final: 0.9511 (m-30) REVERT: q 20 GLU cc_start: 0.9353 (tm-30) cc_final: 0.9094 (tm-30) REVERT: q 24 GLU cc_start: 0.9493 (tp30) cc_final: 0.9029 (tm-30) REVERT: q 27 LYS cc_start: 0.9500 (tttt) cc_final: 0.9183 (ptmm) REVERT: gA 117 LYS cc_start: 0.9816 (mttm) cc_final: 0.9558 (mmmm) REVERT: gA 119 LEU cc_start: 0.9299 (mt) cc_final: 0.9016 (mt) REVERT: gA 120 GLU cc_start: 0.9436 (pm20) cc_final: 0.9135 (pm20) REVERT: hA 117 LYS cc_start: 0.9711 (mmtp) cc_final: 0.9484 (mmmm) REVERT: hA 119 LEU cc_start: 0.9583 (mt) cc_final: 0.9317 (mt) REVERT: s 6 LYS cc_start: 0.9597 (mttt) cc_final: 0.9380 (mtmm) REVERT: s 20 GLU cc_start: 0.9206 (tm-30) cc_final: 0.8929 (tm-30) REVERT: iA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9522 (mmmm) REVERT: iA 119 LEU cc_start: 0.9413 (mt) cc_final: 0.9104 (mt) REVERT: t 10 GLU cc_start: 0.9548 (mm-30) cc_final: 0.8680 (mm-30) REVERT: t 13 LYS cc_start: 0.9743 (mtpt) cc_final: 0.9121 (mtmm) REVERT: t 20 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9036 (tm-30) REVERT: t 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.9061 (tm-30) REVERT: t 25 ILE cc_start: 0.9494 (mt) cc_final: 0.9263 (mt) REVERT: jA 106 LYS cc_start: 0.9568 (ptpp) cc_final: 0.9293 (ptpp) REVERT: jA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9537 (mmmm) REVERT: u 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9326 (mm) REVERT: kA 113 LYS cc_start: 0.9637 (mtpp) cc_final: 0.9427 (mtpp) REVERT: kA 117 LYS cc_start: 0.9624 (mmmm) cc_final: 0.9281 (mmmm) REVERT: v 6 LYS cc_start: 0.9644 (mttt) cc_final: 0.9294 (mtmm) REVERT: v 10 GLU cc_start: 0.9603 (tp30) cc_final: 0.9011 (mm-30) REVERT: lA 106 LYS cc_start: 0.9594 (ptpp) cc_final: 0.9388 (ptpp) REVERT: lA 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9442 (mtpp) REVERT: lA 117 LYS cc_start: 0.9815 (mttm) cc_final: 0.9464 (mmmm) REVERT: lA 120 GLU cc_start: 0.9526 (pm20) cc_final: 0.9242 (pm20) REVERT: w 6 LYS cc_start: 0.9260 (mtmm) cc_final: 0.8817 (mtmm) REVERT: w 10 GLU cc_start: 0.9611 (tp30) cc_final: 0.8888 (mm-30) REVERT: w 24 GLU cc_start: 0.9331 (tm-30) cc_final: 0.9122 (tm-30) REVERT: mA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9417 (mmmm) REVERT: x 10 GLU cc_start: 0.9574 (tp30) cc_final: 0.9021 (mm-30) REVERT: x 15 TYR cc_start: 0.9569 (t80) cc_final: 0.9343 (t80) REVERT: x 19 LEU cc_start: 0.9690 (mm) cc_final: 0.9315 (mm) REVERT: x 24 GLU cc_start: 0.9672 (tp30) cc_final: 0.9350 (tm-30) REVERT: nA 106 LYS cc_start: 0.9619 (ptpt) cc_final: 0.9398 (ptpp) REVERT: nA 110 GLU cc_start: 0.9687 (tt0) cc_final: 0.9294 (mt-10) REVERT: nA 113 LYS cc_start: 0.9659 (mttt) cc_final: 0.9334 (mtmm) REVERT: nA 117 LYS cc_start: 0.9848 (mmtp) cc_final: 0.9461 (mmmm) REVERT: nA 119 LEU cc_start: 0.9591 (mt) cc_final: 0.9309 (mt) REVERT: y 10 GLU cc_start: 0.9612 (tp30) cc_final: 0.9329 (mm-30) REVERT: y 24 GLU cc_start: 0.9558 (tp30) cc_final: 0.9207 (tm-30) REVERT: oA 113 LYS cc_start: 0.9756 (mttt) cc_final: 0.9525 (mtpp) REVERT: oA 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9593 (mmmm) REVERT: z 13 LYS cc_start: 0.9753 (mtpp) cc_final: 0.9440 (mtmm) REVERT: z 20 GLU cc_start: 0.9374 (tm-30) cc_final: 0.9083 (tm-30) REVERT: z 24 GLU cc_start: 0.9683 (tp30) cc_final: 0.9289 (tm-30) REVERT: pA 110 GLU cc_start: 0.9684 (tt0) cc_final: 0.9387 (mt-10) REVERT: pA 117 LYS cc_start: 0.9826 (mttm) cc_final: 0.9471 (mmmm) REVERT: pA 119 LEU cc_start: 0.9506 (mt) cc_final: 0.9200 (mt) outliers start: 0 outliers final: 0 residues processed: 1418 average time/residue: 0.3924 time to fit residues: 826.3654 Evaluate side-chains 1127 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1127 time to evaluate : 2.740 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 124 optimal weight: 9.9990 chunk 80 optimal weight: 5.9990 chunk 119 optimal weight: 6.9990 chunk 60 optimal weight: 6.9990 chunk 39 optimal weight: 5.9990 chunk 38 optimal weight: 8.9990 chunk 127 optimal weight: 10.0000 chunk 136 optimal weight: 7.9990 chunk 99 optimal weight: 10.0000 chunk 18 optimal weight: 6.9990 chunk 157 optimal weight: 3.9990 overall best weight: 5.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 1 101 GLN ** 8 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** SA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8763 moved from start: 0.5292 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.061 23504 Z= 0.365 Angle : 0.748 8.173 31512 Z= 0.441 Chirality : 0.044 0.162 3848 Planarity : 0.003 0.024 3952 Dihedral : 4.342 48.852 3120 Min Nonbonded Distance : 2.348 Molprobity Statistics. All-atom Clashscore : 16.09 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.21 % Favored : 99.79 % Rotamer: Outliers : 0.05 % Allowed : 0.64 % Favored : 99.31 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.35 (0.14), residues: 2808 helix: 2.21 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.002 HISFA 122 TYR 0.040 0.003 TYR c 15 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1383 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1382 time to evaluate : 3.177 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: A 24 GLU cc_start: 0.9558 (tp30) cc_final: 0.9343 (tp30) REVERT: 0 106 LYS cc_start: 0.9527 (ptpp) cc_final: 0.9235 (ptpp) REVERT: 0 110 GLU cc_start: 0.9749 (mt-10) cc_final: 0.9465 (mt-10) REVERT: 0 113 LYS cc_start: 0.9752 (mttt) cc_final: 0.9551 (mtpp) REVERT: 0 117 LYS cc_start: 0.9836 (mttm) cc_final: 0.9525 (mmmm) REVERT: 0 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9286 (mt) REVERT: 0 120 GLU cc_start: 0.9420 (pt0) cc_final: 0.9197 (pt0) REVERT: B 20 GLU cc_start: 0.9379 (tm-30) cc_final: 0.9093 (tm-30) REVERT: B 24 GLU cc_start: 0.9398 (tp30) cc_final: 0.8860 (tm-30) REVERT: 1 113 LYS cc_start: 0.9750 (mtpp) cc_final: 0.9533 (mtpp) REVERT: 1 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9550 (mmmm) REVERT: 1 119 LEU cc_start: 0.9521 (mt) cc_final: 0.9133 (mt) REVERT: 1 120 GLU cc_start: 0.9471 (pm20) cc_final: 0.9265 (pm20) REVERT: C 13 LYS cc_start: 0.9690 (mtpt) cc_final: 0.9413 (mtmm) REVERT: 2 106 LYS cc_start: 0.9633 (ptpt) cc_final: 0.9322 (ptpp) REVERT: 2 110 GLU cc_start: 0.9645 (tt0) cc_final: 0.9259 (mt-10) REVERT: 2 113 LYS cc_start: 0.9727 (mttt) cc_final: 0.9422 (mtmm) REVERT: 2 119 LEU cc_start: 0.9570 (mt) cc_final: 0.9212 (mt) REVERT: D 13 LYS cc_start: 0.9651 (mtpp) cc_final: 0.9240 (mtmm) REVERT: 3 113 LYS cc_start: 0.9700 (mttt) cc_final: 0.9390 (mtpp) REVERT: 3 117 LYS cc_start: 0.9730 (mmtp) cc_final: 0.9529 (mmmm) REVERT: 3 119 LEU cc_start: 0.9620 (mt) cc_final: 0.9271 (mt) REVERT: 3 120 GLU cc_start: 0.9458 (pm20) cc_final: 0.9244 (pm20) REVERT: E 13 LYS cc_start: 0.9733 (mtpp) cc_final: 0.9385 (mtmm) REVERT: E 24 GLU cc_start: 0.9472 (tp30) cc_final: 0.9265 (tm-30) REVERT: 4 110 GLU cc_start: 0.9670 (tt0) cc_final: 0.9340 (mt-10) REVERT: 4 113 LYS cc_start: 0.9739 (mttt) cc_final: 0.9346 (mtmm) REVERT: 4 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9277 (mt) REVERT: F 24 GLU cc_start: 0.9303 (tm-30) cc_final: 0.9046 (tm-30) REVERT: F 27 LYS cc_start: 0.9465 (tttt) cc_final: 0.9169 (ptmm) REVERT: 5 110 GLU cc_start: 0.9696 (tt0) cc_final: 0.9241 (mt-10) REVERT: 5 113 LYS cc_start: 0.9727 (mttt) cc_final: 0.9457 (mtmm) REVERT: 5 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9549 (mmmm) REVERT: 5 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9154 (mt) REVERT: G 8 ASP cc_start: 0.9764 (m-30) cc_final: 0.9552 (m-30) REVERT: G 10 GLU cc_start: 0.9521 (mm-30) cc_final: 0.8941 (mm-30) REVERT: G 20 GLU cc_start: 0.9330 (tm-30) cc_final: 0.9079 (tm-30) REVERT: G 24 GLU cc_start: 0.9411 (tp30) cc_final: 0.8926 (tm-30) REVERT: G 26 LEU cc_start: 0.9540 (mm) cc_final: 0.9336 (mm) REVERT: 6 111 ILE cc_start: 0.9646 (pt) cc_final: 0.9356 (pt) REVERT: 6 117 LYS cc_start: 0.9750 (mmtp) cc_final: 0.9533 (mmmm) REVERT: H 20 GLU cc_start: 0.9369 (tm-30) cc_final: 0.9158 (tm-30) REVERT: H 24 GLU cc_start: 0.9680 (tp30) cc_final: 0.9102 (tp30) REVERT: 7 117 LYS cc_start: 0.9707 (mmtp) cc_final: 0.9464 (mmmm) REVERT: 7 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9272 (mt) REVERT: 7 120 GLU cc_start: 0.9464 (pt0) cc_final: 0.9253 (pt0) REVERT: I 6 LYS cc_start: 0.9655 (mttm) cc_final: 0.9444 (mtmt) REVERT: I 20 GLU cc_start: 0.9359 (tm-30) cc_final: 0.8999 (tm-30) REVERT: 8 106 LYS cc_start: 0.9665 (ptpt) cc_final: 0.9456 (ptpp) REVERT: 8 117 LYS cc_start: 0.9763 (mttm) cc_final: 0.9395 (mmmm) REVERT: 8 119 LEU cc_start: 0.9465 (mt) cc_final: 0.9122 (mt) REVERT: 8 120 GLU cc_start: 0.9480 (pm20) cc_final: 0.9155 (pm20) REVERT: J 8 ASP cc_start: 0.9759 (m-30) cc_final: 0.9520 (m-30) REVERT: J 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9124 (mm-30) REVERT: J 20 GLU cc_start: 0.9398 (tm-30) cc_final: 0.9107 (tm-30) REVERT: J 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9027 (tm-30) REVERT: 9 117 LYS cc_start: 0.9730 (mttm) cc_final: 0.9431 (mmmm) REVERT: 9 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9185 (mt) REVERT: K 13 LYS cc_start: 0.9619 (mtpt) cc_final: 0.9320 (mtmm) REVERT: K 20 GLU cc_start: 0.9303 (tm-30) cc_final: 0.9074 (tm-30) REVERT: AA 106 LYS cc_start: 0.9611 (ptpt) cc_final: 0.9358 (ptpp) REVERT: AA 110 GLU cc_start: 0.9614 (tt0) cc_final: 0.9218 (mt-10) REVERT: AA 111 ILE cc_start: 0.9624 (pt) cc_final: 0.9398 (pt) REVERT: AA 117 LYS cc_start: 0.9825 (mttm) cc_final: 0.9573 (mmmm) REVERT: AA 119 LEU cc_start: 0.9689 (mt) cc_final: 0.9467 (mt) REVERT: AA 120 GLU cc_start: 0.9490 (pt0) cc_final: 0.9248 (pt0) REVERT: L 8 ASP cc_start: 0.9795 (m-30) cc_final: 0.9550 (m-30) REVERT: L 24 GLU cc_start: 0.9548 (tp30) cc_final: 0.9063 (tm-30) REVERT: L 27 LYS cc_start: 0.9672 (tttt) cc_final: 0.9333 (ptmm) REVERT: BA 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9495 (mtpp) REVERT: BA 117 LYS cc_start: 0.9784 (mttm) cc_final: 0.9494 (mmmm) REVERT: BA 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9238 (mt) REVERT: M 10 GLU cc_start: 0.9599 (tp30) cc_final: 0.8990 (mm-30) REVERT: M 13 LYS cc_start: 0.9640 (mtpt) cc_final: 0.9407 (mtpp) REVERT: M 24 GLU cc_start: 0.9646 (tp30) cc_final: 0.9376 (tm-30) REVERT: M 27 LYS cc_start: 0.9586 (tttt) cc_final: 0.9341 (ptmm) REVERT: CA 113 LYS cc_start: 0.9634 (mttt) cc_final: 0.9363 (mtmm) REVERT: CA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9454 (mmmm) REVERT: CA 119 LEU cc_start: 0.9608 (mt) cc_final: 0.9309 (mt) REVERT: CA 125 ILE cc_start: 0.9747 (mm) cc_final: 0.9391 (pt) REVERT: N 24 GLU cc_start: 0.9617 (tp30) cc_final: 0.9235 (tm-30) REVERT: DA 106 LYS cc_start: 0.9589 (ptmm) cc_final: 0.9288 (ptpp) REVERT: DA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9399 (mmmm) REVERT: DA 124 GLU cc_start: 0.9186 (pp20) cc_final: 0.8585 (pp20) REVERT: DA 125 ILE cc_start: 0.9639 (mm) cc_final: 0.9406 (mm) REVERT: O 8 ASP cc_start: 0.9667 (m-30) cc_final: 0.9457 (m-30) REVERT: O 13 LYS cc_start: 0.9649 (mtpt) cc_final: 0.9152 (mtmm) REVERT: O 24 GLU cc_start: 0.9548 (tp30) cc_final: 0.9091 (tm-30) REVERT: O 26 LEU cc_start: 0.9645 (mm) cc_final: 0.9356 (mm) REVERT: EA 106 LYS cc_start: 0.9489 (ptpp) cc_final: 0.9225 (ptpp) REVERT: EA 113 LYS cc_start: 0.9697 (mtpt) cc_final: 0.9421 (mtmm) REVERT: EA 117 LYS cc_start: 0.9725 (mmtp) cc_final: 0.9442 (mmmm) REVERT: EA 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9236 (mt) REVERT: P 13 LYS cc_start: 0.9647 (mtpp) cc_final: 0.9238 (mtmm) REVERT: P 24 GLU cc_start: 0.9363 (tm-30) cc_final: 0.9011 (tm-30) REVERT: FA 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9473 (mtmm) REVERT: FA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9552 (mmmm) REVERT: FA 119 LEU cc_start: 0.9583 (mt) cc_final: 0.9290 (mt) REVERT: FA 120 GLU cc_start: 0.9500 (pm20) cc_final: 0.9285 (pm20) REVERT: FA 127 LYS cc_start: 0.9344 (ptmm) cc_final: 0.9057 (pttm) REVERT: Q 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.9100 (tm-30) REVERT: Q 24 GLU cc_start: 0.9470 (tp30) cc_final: 0.8951 (tm-30) REVERT: Q 27 LYS cc_start: 0.9460 (ttpp) cc_final: 0.9181 (ttmm) REVERT: GA 106 LYS cc_start: 0.9543 (ptpp) cc_final: 0.9201 (ptpp) REVERT: GA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9453 (mtpp) REVERT: GA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9477 (mmmm) REVERT: GA 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9290 (mt) REVERT: GA 120 GLU cc_start: 0.9411 (pt0) cc_final: 0.9128 (pt0) REVERT: R 20 GLU cc_start: 0.9380 (tm-30) cc_final: 0.9176 (tm-30) REVERT: HA 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9494 (mmmm) REVERT: HA 119 LEU cc_start: 0.9500 (mt) cc_final: 0.9182 (mt) REVERT: HA 120 GLU cc_start: 0.9453 (pm20) cc_final: 0.9213 (pm20) REVERT: HA 125 ILE cc_start: 0.9478 (mm) cc_final: 0.9212 (pt) REVERT: S 13 LYS cc_start: 0.9729 (mtpt) cc_final: 0.9390 (mtmm) REVERT: S 19 LEU cc_start: 0.9595 (mm) cc_final: 0.9369 (mm) REVERT: S 20 GLU cc_start: 0.9379 (tm-30) cc_final: 0.9081 (tm-30) REVERT: IA 113 LYS cc_start: 0.9729 (mtpt) cc_final: 0.9499 (mtpp) REVERT: IA 117 LYS cc_start: 0.9801 (mttm) cc_final: 0.9597 (mmmm) REVERT: IA 119 LEU cc_start: 0.9451 (mt) cc_final: 0.9116 (mt) REVERT: T 20 GLU cc_start: 0.9309 (tm-30) cc_final: 0.9072 (tm-30) REVERT: T 26 LEU cc_start: 0.9584 (mm) cc_final: 0.9301 (mm) REVERT: JA 113 LYS cc_start: 0.9720 (mttt) cc_final: 0.9457 (mtpp) REVERT: JA 117 LYS cc_start: 0.9829 (mmtp) cc_final: 0.9511 (mmmm) REVERT: JA 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9247 (mt) REVERT: U 13 LYS cc_start: 0.9665 (mtpp) cc_final: 0.9309 (mtmm) REVERT: U 15 TYR cc_start: 0.9558 (t80) cc_final: 0.9334 (t80) REVERT: U 19 LEU cc_start: 0.9669 (mm) cc_final: 0.9327 (mm) REVERT: KA 113 LYS cc_start: 0.9709 (mttt) cc_final: 0.9331 (mtmm) REVERT: KA 117 LYS cc_start: 0.9717 (mmtp) cc_final: 0.9450 (mmmm) REVERT: KA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9329 (mt) REVERT: V 13 LYS cc_start: 0.9673 (mtpp) cc_final: 0.9283 (mtmm) REVERT: V 24 GLU cc_start: 0.9570 (tp30) cc_final: 0.9156 (tm-30) REVERT: V 27 LYS cc_start: 0.9527 (tttt) cc_final: 0.9196 (ptmm) REVERT: LA 117 LYS cc_start: 0.9738 (mmtp) cc_final: 0.9459 (mmmm) REVERT: LA 119 LEU cc_start: 0.9570 (mt) cc_final: 0.9279 (mt) REVERT: W 24 GLU cc_start: 0.9452 (tp30) cc_final: 0.9098 (tm-30) REVERT: W 27 LYS cc_start: 0.9570 (tttt) cc_final: 0.9348 (ptmm) REVERT: MA 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9392 (mtmm) REVERT: MA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9556 (mmmm) REVERT: MA 119 LEU cc_start: 0.9542 (mt) cc_final: 0.9245 (mt) REVERT: MA 120 GLU cc_start: 0.9357 (pt0) cc_final: 0.9106 (pt0) REVERT: X 13 LYS cc_start: 0.9584 (mtpp) cc_final: 0.9146 (mtmm) REVERT: X 24 GLU cc_start: 0.9696 (tp30) cc_final: 0.9334 (tm-30) REVERT: X 27 LYS cc_start: 0.9424 (tttt) cc_final: 0.9189 (ptmm) REVERT: NA 117 LYS cc_start: 0.9806 (mttm) cc_final: 0.9493 (mmmm) REVERT: NA 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9340 (mt) REVERT: NA 120 GLU cc_start: 0.9378 (pt0) cc_final: 0.9102 (pt0) REVERT: Y 20 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9099 (tm-30) REVERT: Y 24 GLU cc_start: 0.9541 (tp30) cc_final: 0.9086 (tm-30) REVERT: OA 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9258 (mt) REVERT: Z 13 LYS cc_start: 0.9720 (mtpt) cc_final: 0.9393 (mtmm) REVERT: Z 15 TYR cc_start: 0.9636 (t80) cc_final: 0.9265 (t80) REVERT: Z 19 LEU cc_start: 0.9646 (mm) cc_final: 0.9284 (mm) REVERT: Z 24 GLU cc_start: 0.9586 (tp30) cc_final: 0.9270 (tp30) REVERT: PA 110 GLU cc_start: 0.9660 (tt0) cc_final: 0.9184 (mt-10) REVERT: PA 113 LYS cc_start: 0.9727 (mttt) cc_final: 0.9349 (mtmm) REVERT: PA 117 LYS cc_start: 0.9687 (mmtp) cc_final: 0.9447 (mmmm) REVERT: PA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9312 (mt) REVERT: a 13 LYS cc_start: 0.9715 (mtpt) cc_final: 0.9404 (mtmm) REVERT: a 19 LEU cc_start: 0.9639 (mm) cc_final: 0.9426 (mm) REVERT: a 24 GLU cc_start: 0.9446 (tp30) cc_final: 0.8925 (tm-30) REVERT: QA 110 GLU cc_start: 0.9676 (mt-10) cc_final: 0.9235 (mt-10) REVERT: QA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9481 (mmmm) REVERT: QA 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9272 (mt) REVERT: QA 120 GLU cc_start: 0.9433 (pm20) cc_final: 0.9113 (pm20) REVERT: b 20 GLU cc_start: 0.9354 (tm-30) cc_final: 0.9006 (tm-30) REVERT: b 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.8848 (tm-30) REVERT: RA 106 LYS cc_start: 0.9549 (ptpp) cc_final: 0.9295 (ptpp) REVERT: RA 117 LYS cc_start: 0.9730 (mmmm) cc_final: 0.9490 (mmmm) REVERT: RA 119 LEU cc_start: 0.9431 (mt) cc_final: 0.9049 (mt) REVERT: c 20 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8992 (tm-30) REVERT: c 24 GLU cc_start: 0.9526 (tp30) cc_final: 0.9268 (tm-30) REVERT: c 27 LYS cc_start: 0.9525 (tttt) cc_final: 0.9185 (ttpp) REVERT: SA 117 LYS cc_start: 0.9795 (mttm) cc_final: 0.9567 (mmmm) REVERT: SA 119 LEU cc_start: 0.9463 (mt) cc_final: 0.9153 (mt) REVERT: SA 120 GLU cc_start: 0.9460 (pm20) cc_final: 0.9056 (pm20) REVERT: d 8 ASP cc_start: 0.9723 (m-30) cc_final: 0.9507 (m-30) REVERT: d 24 GLU cc_start: 0.9531 (tp30) cc_final: 0.8991 (tm-30) REVERT: TA 113 LYS cc_start: 0.9736 (mttt) cc_final: 0.9477 (mtpp) REVERT: TA 117 LYS cc_start: 0.9723 (mttm) cc_final: 0.9394 (mmmm) REVERT: TA 119 LEU cc_start: 0.9451 (mt) cc_final: 0.9016 (mt) REVERT: TA 120 GLU cc_start: 0.9423 (pm20) cc_final: 0.9098 (pm20) REVERT: e 8 ASP cc_start: 0.9635 (m-30) cc_final: 0.9424 (m-30) REVERT: e 19 LEU cc_start: 0.9604 (mm) cc_final: 0.9142 (mm) REVERT: e 24 GLU cc_start: 0.9358 (tm-30) cc_final: 0.8987 (tm-30) REVERT: UA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9515 (mmmm) REVERT: UA 119 LEU cc_start: 0.9426 (mt) cc_final: 0.9081 (mt) REVERT: UA 120 GLU cc_start: 0.9427 (pm20) cc_final: 0.9212 (pm20) REVERT: f 19 LEU cc_start: 0.9624 (mm) cc_final: 0.9381 (mm) REVERT: f 24 GLU cc_start: 0.9657 (tp30) cc_final: 0.9357 (tm-30) REVERT: VA 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9325 (mtmm) REVERT: VA 117 LYS cc_start: 0.9688 (mmtp) cc_final: 0.9455 (mmmm) REVERT: VA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9352 (mt) REVERT: VA 120 GLU cc_start: 0.9359 (pt0) cc_final: 0.9116 (pt0) REVERT: g 6 LYS cc_start: 0.9593 (mttt) cc_final: 0.9252 (mtmm) REVERT: g 8 ASP cc_start: 0.9722 (m-30) cc_final: 0.9450 (m-30) REVERT: g 10 GLU cc_start: 0.9514 (tp30) cc_final: 0.8916 (mm-30) REVERT: g 24 GLU cc_start: 0.9381 (tp30) cc_final: 0.9030 (tm-30) REVERT: WA 117 LYS cc_start: 0.9729 (mttm) cc_final: 0.9359 (mmmm) REVERT: WA 120 GLU cc_start: 0.9366 (pt0) cc_final: 0.9049 (pt0) REVERT: WA 125 ILE cc_start: 0.9557 (pt) cc_final: 0.9252 (pt) REVERT: h 13 LYS cc_start: 0.9737 (mtpp) cc_final: 0.9341 (mtmm) REVERT: XA 110 GLU cc_start: 0.9677 (tt0) cc_final: 0.9366 (mt-10) REVERT: XA 117 LYS cc_start: 0.9748 (mmtp) cc_final: 0.9511 (mmmm) REVERT: XA 119 LEU cc_start: 0.9606 (mt) cc_final: 0.9371 (mt) REVERT: i 8 ASP cc_start: 0.9821 (m-30) cc_final: 0.9615 (m-30) REVERT: i 10 GLU cc_start: 0.9651 (tp30) cc_final: 0.9115 (mm-30) REVERT: i 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.9105 (tm-30) REVERT: i 24 GLU cc_start: 0.9486 (tp30) cc_final: 0.9034 (tm-30) REVERT: YA 118 ILE cc_start: 0.9690 (tt) cc_final: 0.9427 (pt) REVERT: YA 119 LEU cc_start: 0.9654 (mt) cc_final: 0.9339 (mt) REVERT: j 19 LEU cc_start: 0.9623 (mm) cc_final: 0.9422 (mm) REVERT: j 20 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9048 (tm-30) REVERT: j 24 GLU cc_start: 0.9556 (tp30) cc_final: 0.9242 (tp30) REVERT: ZA 117 LYS cc_start: 0.9801 (mttm) cc_final: 0.9435 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9590 (mt) cc_final: 0.9309 (mt) REVERT: ZA 120 GLU cc_start: 0.9479 (pt0) cc_final: 0.9157 (pt0) REVERT: k 6 LYS cc_start: 0.9574 (mtmt) cc_final: 0.9217 (mtmm) REVERT: k 24 GLU cc_start: 0.9625 (tp30) cc_final: 0.9299 (tp30) REVERT: aA 113 LYS cc_start: 0.9753 (mttt) cc_final: 0.9499 (mtpp) REVERT: aA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9526 (mmmm) REVERT: aA 120 GLU cc_start: 0.9426 (pm20) cc_final: 0.9207 (pm20) REVERT: aA 124 GLU cc_start: 0.9592 (mm-30) cc_final: 0.9316 (mm-30) REVERT: l 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.9026 (mm-30) REVERT: l 20 GLU cc_start: 0.9041 (tm-30) cc_final: 0.8766 (tm-30) REVERT: bA 110 GLU cc_start: 0.9403 (mt-10) cc_final: 0.9115 (mt-10) REVERT: bA 117 LYS cc_start: 0.9762 (mmtp) cc_final: 0.9524 (mmmm) REVERT: bA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9198 (mt) REVERT: m 10 GLU cc_start: 0.9552 (tp30) cc_final: 0.8971 (mm-30) REVERT: m 20 GLU cc_start: 0.9071 (pp20) cc_final: 0.8744 (pp20) REVERT: m 24 GLU cc_start: 0.9155 (tm-30) cc_final: 0.8922 (tm-30) REVERT: cA 117 LYS cc_start: 0.9766 (mttm) cc_final: 0.9500 (mmmm) REVERT: cA 119 LEU cc_start: 0.9588 (mt) cc_final: 0.9291 (mt) REVERT: cA 120 GLU cc_start: 0.9381 (pt0) cc_final: 0.9111 (pt0) REVERT: n 15 TYR cc_start: 0.9654 (t80) cc_final: 0.9444 (t80) REVERT: dA 110 GLU cc_start: 0.9673 (mt-10) cc_final: 0.9408 (mt-10) REVERT: dA 117 LYS cc_start: 0.9723 (mmtp) cc_final: 0.9520 (mmmm) REVERT: dA 119 LEU cc_start: 0.9648 (mt) cc_final: 0.9406 (mt) REVERT: dA 124 GLU cc_start: 0.9244 (pp20) cc_final: 0.8997 (pp20) REVERT: eA 117 LYS cc_start: 0.9687 (mmmm) cc_final: 0.9284 (mmmm) REVERT: eA 119 LEU cc_start: 0.9460 (mt) cc_final: 0.9166 (mt) REVERT: p 24 GLU cc_start: 0.9664 (tp30) cc_final: 0.9218 (tm-30) REVERT: p 27 LYS cc_start: 0.9603 (tttt) cc_final: 0.9384 (ptmm) REVERT: fA 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.9255 (mt-10) REVERT: fA 113 LYS cc_start: 0.9646 (mttt) cc_final: 0.9371 (mtmm) REVERT: fA 117 LYS cc_start: 0.9736 (mmtp) cc_final: 0.9502 (mmmm) REVERT: fA 119 LEU cc_start: 0.9659 (mt) cc_final: 0.9375 (mt) REVERT: q 8 ASP cc_start: 0.9742 (m-30) cc_final: 0.9457 (m-30) REVERT: q 10 GLU cc_start: 0.9624 (mm-30) cc_final: 0.8931 (mm-30) REVERT: q 20 GLU cc_start: 0.9383 (tm-30) cc_final: 0.9108 (tm-30) REVERT: q 24 GLU cc_start: 0.9497 (tp30) cc_final: 0.9027 (tm-30) REVERT: q 27 LYS cc_start: 0.9505 (tttt) cc_final: 0.9193 (ptmm) REVERT: gA 117 LYS cc_start: 0.9824 (mttm) cc_final: 0.9609 (mmmm) REVERT: gA 119 LEU cc_start: 0.9375 (mt) cc_final: 0.9083 (mt) REVERT: hA 117 LYS cc_start: 0.9705 (mmtp) cc_final: 0.9455 (mmmm) REVERT: hA 119 LEU cc_start: 0.9604 (mt) cc_final: 0.9347 (mt) REVERT: hA 120 GLU cc_start: 0.9340 (pt0) cc_final: 0.9139 (pt0) REVERT: s 6 LYS cc_start: 0.9619 (mttt) cc_final: 0.9177 (mtmm) REVERT: s 10 GLU cc_start: 0.9563 (mm-30) cc_final: 0.9077 (mm-30) REVERT: s 19 LEU cc_start: 0.9609 (mm) cc_final: 0.9346 (mm) REVERT: s 24 GLU cc_start: 0.9423 (tp30) cc_final: 0.8917 (tm-30) REVERT: iA 117 LYS cc_start: 0.9807 (mttm) cc_final: 0.9539 (mmmm) REVERT: iA 119 LEU cc_start: 0.9400 (mt) cc_final: 0.9082 (mt) REVERT: iA 120 GLU cc_start: 0.9453 (pt0) cc_final: 0.9242 (pt0) REVERT: t 13 LYS cc_start: 0.9732 (mtpt) cc_final: 0.9160 (mtmm) REVERT: t 20 GLU cc_start: 0.9375 (tm-30) cc_final: 0.9033 (tm-30) REVERT: t 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.8922 (tm-30) REVERT: t 25 ILE cc_start: 0.9513 (mt) cc_final: 0.9309 (mt) REVERT: jA 110 GLU cc_start: 0.9744 (mt-10) cc_final: 0.9359 (mt-10) REVERT: jA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9528 (mmmm) REVERT: jA 120 GLU cc_start: 0.9456 (pm20) cc_final: 0.9248 (pm20) REVERT: u 13 LYS cc_start: 0.9601 (mtpp) cc_final: 0.9248 (mtmm) REVERT: u 19 LEU cc_start: 0.9597 (mm) cc_final: 0.9368 (mm) REVERT: kA 117 LYS cc_start: 0.9604 (mmmm) cc_final: 0.9279 (mmmm) REVERT: v 6 LYS cc_start: 0.9638 (mttt) cc_final: 0.9282 (mtmm) REVERT: v 10 GLU cc_start: 0.9607 (tp30) cc_final: 0.9007 (mm-30) REVERT: lA 113 LYS cc_start: 0.9725 (mttt) cc_final: 0.9391 (mtpp) REVERT: lA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9501 (mmmm) REVERT: lA 119 LEU cc_start: 0.9579 (mt) cc_final: 0.9144 (mt) REVERT: lA 120 GLU cc_start: 0.9477 (pm20) cc_final: 0.9230 (pm20) REVERT: w 6 LYS cc_start: 0.9278 (mtmm) cc_final: 0.9034 (mtmm) REVERT: w 8 ASP cc_start: 0.9835 (m-30) cc_final: 0.9596 (m-30) REVERT: w 10 GLU cc_start: 0.9680 (tp30) cc_final: 0.9001 (mm-30) REVERT: w 24 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9060 (tm-30) REVERT: mA 106 LYS cc_start: 0.9534 (ptpp) cc_final: 0.9324 (ptpp) REVERT: mA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9501 (mmmm) REVERT: x 10 GLU cc_start: 0.9584 (tp30) cc_final: 0.9026 (mm-30) REVERT: x 19 LEU cc_start: 0.9708 (mm) cc_final: 0.9376 (mm) REVERT: x 24 GLU cc_start: 0.9669 (tp30) cc_final: 0.9375 (tm-30) REVERT: nA 110 GLU cc_start: 0.9697 (tt0) cc_final: 0.9262 (mt-10) REVERT: nA 113 LYS cc_start: 0.9655 (mttt) cc_final: 0.9354 (mtmm) REVERT: nA 117 LYS cc_start: 0.9781 (mmtp) cc_final: 0.9544 (mmmm) REVERT: nA 119 LEU cc_start: 0.9612 (mt) cc_final: 0.9334 (mt) REVERT: nA 127 LYS cc_start: 0.9058 (ptpp) cc_final: 0.8855 (pttm) REVERT: y 10 GLU cc_start: 0.9613 (tp30) cc_final: 0.8923 (mm-30) REVERT: y 24 GLU cc_start: 0.9539 (tp30) cc_final: 0.9188 (tm-30) REVERT: oA 113 LYS cc_start: 0.9769 (mttt) cc_final: 0.9489 (mtpp) REVERT: oA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9572 (mmmm) REVERT: oA 119 LEU cc_start: 0.9643 (mt) cc_final: 0.9431 (mt) REVERT: z 24 GLU cc_start: 0.9680 (tp30) cc_final: 0.9428 (tp30) REVERT: pA 110 GLU cc_start: 0.9685 (tt0) cc_final: 0.9277 (mt-10) REVERT: pA 113 LYS cc_start: 0.9660 (mtpp) cc_final: 0.9438 (mtpp) REVERT: pA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9468 (mmmm) REVERT: pA 119 LEU cc_start: 0.9475 (mt) cc_final: 0.9097 (mt) REVERT: pA 120 GLU cc_start: 0.9479 (pm20) cc_final: 0.9239 (pm20) outliers start: 1 outliers final: 1 residues processed: 1383 average time/residue: 0.4134 time to fit residues: 854.8186 Evaluate side-chains 1115 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1114 time to evaluate : 2.834 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 182 optimal weight: 7.9990 chunk 192 optimal weight: 10.0000 chunk 175 optimal weight: 5.9990 chunk 186 optimal weight: 4.9990 chunk 112 optimal weight: 3.9990 chunk 81 optimal weight: 0.9990 chunk 146 optimal weight: 7.9990 chunk 57 optimal weight: 1.9990 chunk 168 optimal weight: 0.8980 chunk 176 optimal weight: 0.9990 chunk 122 optimal weight: 5.9990 overall best weight: 1.7788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 8 101 GLN LA 101 GLN SA 101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8678 moved from start: 0.5621 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.049 23504 Z= 0.226 Angle : 0.713 10.025 31512 Z= 0.404 Chirality : 0.040 0.165 3848 Planarity : 0.002 0.016 3952 Dihedral : 4.229 42.662 3120 Min Nonbonded Distance : 2.333 Molprobity Statistics. All-atom Clashscore : 12.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.21 % Favored : 99.79 % Rotamer: Outliers : 0.00 % Allowed : 0.41 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.62 (0.14), residues: 2808 helix: 2.38 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HISFA 122 TYR 0.033 0.002 TYR L 15 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1428 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1428 time to evaluate : 2.877 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: A 10 GLU cc_start: 0.9534 (mm-30) cc_final: 0.8679 (mm-30) REVERT: A 13 LYS cc_start: 0.9770 (mtpp) cc_final: 0.9421 (mtmm) REVERT: A 24 GLU cc_start: 0.9467 (tp30) cc_final: 0.9142 (tm-30) REVERT: 0 110 GLU cc_start: 0.9732 (mt-10) cc_final: 0.9445 (mt-10) REVERT: 0 117 LYS cc_start: 0.9818 (mttm) cc_final: 0.9494 (mmmm) REVERT: 0 119 LEU cc_start: 0.9507 (mt) cc_final: 0.9145 (mt) REVERT: 0 120 GLU cc_start: 0.9391 (pt0) cc_final: 0.9031 (pt0) REVERT: B 10 GLU cc_start: 0.9519 (mm-30) cc_final: 0.8571 (mm-30) REVERT: B 13 LYS cc_start: 0.9608 (mtpp) cc_final: 0.9049 (mtmm) REVERT: B 20 GLU cc_start: 0.9318 (tm-30) cc_final: 0.9043 (tm-30) REVERT: B 24 GLU cc_start: 0.9316 (tp30) cc_final: 0.8802 (tm-30) REVERT: B 25 ILE cc_start: 0.9372 (mt) cc_final: 0.9157 (mt) REVERT: 1 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9513 (mmmm) REVERT: 1 119 LEU cc_start: 0.9416 (mt) cc_final: 0.9104 (mt) REVERT: C 13 LYS cc_start: 0.9685 (mtpt) cc_final: 0.9400 (mtmm) REVERT: 2 106 LYS cc_start: 0.9611 (ptpt) cc_final: 0.9281 (ptpp) REVERT: 2 110 GLU cc_start: 0.9630 (tt0) cc_final: 0.9273 (mt-10) REVERT: 2 113 LYS cc_start: 0.9731 (mttt) cc_final: 0.9421 (mtmm) REVERT: 2 119 LEU cc_start: 0.9370 (mt) cc_final: 0.8996 (mt) REVERT: D 13 LYS cc_start: 0.9605 (mtpp) cc_final: 0.9170 (mtmm) REVERT: 3 106 LYS cc_start: 0.9617 (ptpt) cc_final: 0.9367 (ptpp) REVERT: 3 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9430 (mtpp) REVERT: 3 117 LYS cc_start: 0.9681 (mmtp) cc_final: 0.9435 (mmmm) REVERT: 3 119 LEU cc_start: 0.9531 (mt) cc_final: 0.9207 (mt) REVERT: 3 120 GLU cc_start: 0.9447 (pm20) cc_final: 0.9225 (pm20) REVERT: E 13 LYS cc_start: 0.9703 (mtpp) cc_final: 0.9374 (mtmm) REVERT: E 24 GLU cc_start: 0.9381 (tp30) cc_final: 0.9100 (tm-30) REVERT: 4 110 GLU cc_start: 0.9638 (tt0) cc_final: 0.9328 (mt-10) REVERT: 4 113 LYS cc_start: 0.9728 (mttt) cc_final: 0.9380 (mtmm) REVERT: 4 117 LYS cc_start: 0.9790 (mmtp) cc_final: 0.9546 (mmmm) REVERT: 4 119 LEU cc_start: 0.9426 (mt) cc_final: 0.9089 (mt) REVERT: F 13 LYS cc_start: 0.9609 (mtpp) cc_final: 0.9239 (mtmm) REVERT: F 24 GLU cc_start: 0.9291 (tm-30) cc_final: 0.9017 (tm-30) REVERT: F 27 LYS cc_start: 0.9344 (tttt) cc_final: 0.9038 (ptmm) REVERT: 5 110 GLU cc_start: 0.9681 (tt0) cc_final: 0.9240 (mt-10) REVERT: 5 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9441 (mtmm) REVERT: 5 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9482 (mmmm) REVERT: 5 119 LEU cc_start: 0.9351 (mt) cc_final: 0.8983 (mt) REVERT: G 20 GLU cc_start: 0.9323 (tm-30) cc_final: 0.9107 (tm-30) REVERT: G 24 GLU cc_start: 0.9338 (tp30) cc_final: 0.8900 (tm-30) REVERT: G 27 LYS cc_start: 0.9516 (ttpp) cc_final: 0.9224 (ttpp) REVERT: 6 111 ILE cc_start: 0.9671 (pt) cc_final: 0.9392 (pt) REVERT: 6 117 LYS cc_start: 0.9813 (mmtp) cc_final: 0.9589 (mmmm) REVERT: H 13 LYS cc_start: 0.9593 (mtpp) cc_final: 0.9369 (mtmm) REVERT: H 20 GLU cc_start: 0.9311 (tm-30) cc_final: 0.9092 (tm-30) REVERT: H 24 GLU cc_start: 0.9616 (tp30) cc_final: 0.9063 (tp30) REVERT: 7 117 LYS cc_start: 0.9707 (mmtp) cc_final: 0.9438 (mmmm) REVERT: 7 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9241 (mt) REVERT: I 10 GLU cc_start: 0.9478 (tp30) cc_final: 0.8926 (mm-30) REVERT: I 20 GLU cc_start: 0.9322 (tm-30) cc_final: 0.9002 (tm-30) REVERT: I 24 GLU cc_start: 0.9586 (tp30) cc_final: 0.9229 (tp30) REVERT: 8 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9399 (mmmm) REVERT: 8 119 LEU cc_start: 0.9380 (mt) cc_final: 0.9003 (mt) REVERT: 8 120 GLU cc_start: 0.9437 (pm20) cc_final: 0.9138 (pm20) REVERT: J 20 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9088 (tm-30) REVERT: J 24 GLU cc_start: 0.9480 (tp30) cc_final: 0.8985 (tm-30) REVERT: 9 117 LYS cc_start: 0.9705 (mttm) cc_final: 0.9375 (mmmm) REVERT: 9 119 LEU cc_start: 0.9461 (mt) cc_final: 0.9135 (mt) REVERT: 9 124 GLU cc_start: 0.9039 (pp20) cc_final: 0.8818 (pp20) REVERT: 9 126 LEU cc_start: 0.8749 (mt) cc_final: 0.8495 (mt) REVERT: K 13 LYS cc_start: 0.9568 (mtpt) cc_final: 0.9256 (mtmm) REVERT: K 19 LEU cc_start: 0.9494 (mm) cc_final: 0.9275 (mm) REVERT: K 20 GLU cc_start: 0.9280 (tm-30) cc_final: 0.9028 (tm-30) REVERT: AA 106 LYS cc_start: 0.9593 (ptpt) cc_final: 0.9335 (ptpp) REVERT: AA 110 GLU cc_start: 0.9586 (tt0) cc_final: 0.9250 (mt-10) REVERT: AA 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9538 (mmmm) REVERT: AA 119 LEU cc_start: 0.9665 (mt) cc_final: 0.9431 (mt) REVERT: AA 120 GLU cc_start: 0.9457 (pt0) cc_final: 0.9223 (pt0) REVERT: L 10 GLU cc_start: 0.9575 (tp30) cc_final: 0.9026 (mm-30) REVERT: L 24 GLU cc_start: 0.9487 (tp30) cc_final: 0.9023 (tm-30) REVERT: L 27 LYS cc_start: 0.9648 (tttt) cc_final: 0.9317 (ptmm) REVERT: BA 113 LYS cc_start: 0.9699 (mttt) cc_final: 0.9481 (mtpp) REVERT: BA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9481 (mmmm) REVERT: BA 119 LEU cc_start: 0.9388 (mt) cc_final: 0.9107 (mt) REVERT: BA 120 GLU cc_start: 0.9450 (pm20) cc_final: 0.9248 (pm20) REVERT: M 10 GLU cc_start: 0.9594 (tp30) cc_final: 0.8973 (mm-30) REVERT: M 24 GLU cc_start: 0.9612 (tp30) cc_final: 0.9291 (tm-30) REVERT: M 27 LYS cc_start: 0.9518 (tttt) cc_final: 0.9299 (ptmm) REVERT: CA 113 LYS cc_start: 0.9580 (mttt) cc_final: 0.9311 (mtmm) REVERT: CA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9424 (mmmm) REVERT: CA 119 LEU cc_start: 0.9572 (mt) cc_final: 0.9247 (mt) REVERT: CA 120 GLU cc_start: 0.9335 (pt0) cc_final: 0.8982 (pt0) REVERT: CA 125 ILE cc_start: 0.9597 (mm) cc_final: 0.9379 (pt) REVERT: N 24 GLU cc_start: 0.9524 (tp30) cc_final: 0.9170 (tm-30) REVERT: DA 106 LYS cc_start: 0.9536 (ptmm) cc_final: 0.9200 (ptpp) REVERT: DA 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9384 (mmmm) REVERT: DA 120 GLU cc_start: 0.9347 (pt0) cc_final: 0.9058 (pt0) REVERT: O 13 LYS cc_start: 0.9626 (mtpt) cc_final: 0.9268 (mtmm) REVERT: O 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9024 (tm-30) REVERT: O 26 LEU cc_start: 0.9551 (mm) cc_final: 0.9221 (mm) REVERT: EA 106 LYS cc_start: 0.9464 (ptpp) cc_final: 0.9160 (ptpp) REVERT: EA 113 LYS cc_start: 0.9693 (mtpt) cc_final: 0.9443 (mtmm) REVERT: EA 117 LYS cc_start: 0.9712 (mmtp) cc_final: 0.9452 (mmmm) REVERT: EA 119 LEU cc_start: 0.9436 (mt) cc_final: 0.9191 (mt) REVERT: P 10 GLU cc_start: 0.9550 (tp30) cc_final: 0.8939 (mm-30) REVERT: P 19 LEU cc_start: 0.9605 (mm) cc_final: 0.9308 (mm) REVERT: P 24 GLU cc_start: 0.9438 (tm-30) cc_final: 0.9025 (tm-30) REVERT: FA 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9429 (mtmm) REVERT: FA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9514 (mmmm) REVERT: FA 119 LEU cc_start: 0.9472 (mt) cc_final: 0.9136 (mt) REVERT: FA 120 GLU cc_start: 0.9436 (pm20) cc_final: 0.9176 (pm20) REVERT: FA 127 LYS cc_start: 0.9326 (ptmm) cc_final: 0.9070 (pttm) REVERT: Q 10 GLU cc_start: 0.9396 (tp30) cc_final: 0.8915 (mm-30) REVERT: Q 20 GLU cc_start: 0.9311 (tm-30) cc_final: 0.9038 (tm-30) REVERT: Q 24 GLU cc_start: 0.9340 (tp30) cc_final: 0.8773 (tm-30) REVERT: Q 27 LYS cc_start: 0.9468 (ttpp) cc_final: 0.9179 (ttmm) REVERT: GA 113 LYS cc_start: 0.9656 (mttt) cc_final: 0.9445 (mtpp) REVERT: GA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9370 (mmmm) REVERT: GA 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9269 (mt) REVERT: GA 120 GLU cc_start: 0.9425 (pt0) cc_final: 0.9027 (pt0) REVERT: R 5 LEU cc_start: 0.9609 (mt) cc_final: 0.9384 (mp) REVERT: R 10 GLU cc_start: 0.9568 (mm-30) cc_final: 0.8944 (mm-30) REVERT: R 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9162 (tm-30) REVERT: HA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9452 (mmmm) REVERT: HA 119 LEU cc_start: 0.9365 (mt) cc_final: 0.9030 (mt) REVERT: HA 120 GLU cc_start: 0.9407 (pm20) cc_final: 0.9178 (pm20) REVERT: S 13 LYS cc_start: 0.9704 (mtpt) cc_final: 0.9347 (mtmm) REVERT: S 20 GLU cc_start: 0.9367 (tm-30) cc_final: 0.9062 (tm-30) REVERT: S 24 GLU cc_start: 0.9471 (tp30) cc_final: 0.9270 (tm-30) REVERT: IA 101 GLN cc_start: 0.8830 (mp-120) cc_final: 0.8554 (tm-30) REVERT: IA 111 ILE cc_start: 0.9552 (pt) cc_final: 0.9316 (pt) REVERT: IA 113 LYS cc_start: 0.9740 (mtpt) cc_final: 0.9523 (mtpp) REVERT: IA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9587 (mmmm) REVERT: IA 119 LEU cc_start: 0.9294 (mt) cc_final: 0.9020 (mt) REVERT: IA 120 GLU cc_start: 0.9418 (pm20) cc_final: 0.9188 (pm20) REVERT: IA 126 LEU cc_start: 0.8864 (mt) cc_final: 0.8651 (mt) REVERT: T 10 GLU cc_start: 0.9518 (tp30) cc_final: 0.8951 (mm-30) REVERT: T 24 GLU cc_start: 0.9644 (tp30) cc_final: 0.9325 (tm-30) REVERT: T 26 LEU cc_start: 0.9504 (mm) cc_final: 0.9195 (mm) REVERT: JA 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9462 (mtpp) REVERT: JA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9147 (mt) REVERT: U 8 ASP cc_start: 0.9749 (m-30) cc_final: 0.9517 (m-30) REVERT: U 13 LYS cc_start: 0.9635 (mtpp) cc_final: 0.9315 (mtmm) REVERT: U 19 LEU cc_start: 0.9642 (mm) cc_final: 0.9282 (mm) REVERT: KA 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9355 (mtmm) REVERT: KA 117 LYS cc_start: 0.9690 (mmtp) cc_final: 0.9414 (mmmm) REVERT: KA 119 LEU cc_start: 0.9523 (mt) cc_final: 0.9271 (mt) REVERT: KA 124 GLU cc_start: 0.9203 (pp20) cc_final: 0.8819 (pp20) REVERT: V 13 LYS cc_start: 0.9633 (mtpp) cc_final: 0.9205 (mtmm) REVERT: V 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.8972 (tm-30) REVERT: V 27 LYS cc_start: 0.9491 (tttt) cc_final: 0.9172 (ptmm) REVERT: LA 113 LYS cc_start: 0.9645 (mttt) cc_final: 0.9322 (mtmm) REVERT: LA 117 LYS cc_start: 0.9701 (mmtp) cc_final: 0.9481 (mmmm) REVERT: LA 119 LEU cc_start: 0.9566 (mt) cc_final: 0.9276 (mt) REVERT: W 6 LYS cc_start: 0.9686 (mttm) cc_final: 0.9435 (mtmm) REVERT: W 13 LYS cc_start: 0.9658 (mtpp) cc_final: 0.9332 (mtmm) REVERT: W 24 GLU cc_start: 0.9374 (tp30) cc_final: 0.8965 (tm-30) REVERT: W 27 LYS cc_start: 0.9530 (tttt) cc_final: 0.9329 (ptmm) REVERT: MA 113 LYS cc_start: 0.9673 (mttt) cc_final: 0.9423 (mtmm) REVERT: MA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9538 (mmmm) REVERT: MA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9171 (mt) REVERT: MA 120 GLU cc_start: 0.9375 (pt0) cc_final: 0.9154 (pt0) REVERT: MA 124 GLU cc_start: 0.9158 (pp20) cc_final: 0.8892 (pp20) REVERT: X 13 LYS cc_start: 0.9573 (mtpp) cc_final: 0.9199 (mtmm) REVERT: X 24 GLU cc_start: 0.9662 (tp30) cc_final: 0.9314 (tm-30) REVERT: X 27 LYS cc_start: 0.9337 (tttt) cc_final: 0.9115 (ptmm) REVERT: NA 106 LYS cc_start: 0.9566 (ptpp) cc_final: 0.9225 (ptpp) REVERT: NA 117 LYS cc_start: 0.9801 (mttm) cc_final: 0.9475 (mmmm) REVERT: NA 119 LEU cc_start: 0.9505 (mt) cc_final: 0.9114 (mt) REVERT: NA 120 GLU cc_start: 0.9376 (pt0) cc_final: 0.9047 (pt0) REVERT: Y 20 GLU cc_start: 0.9356 (tm-30) cc_final: 0.9066 (tm-30) REVERT: Y 24 GLU cc_start: 0.9456 (tp30) cc_final: 0.8979 (tm-30) REVERT: Z 13 LYS cc_start: 0.9614 (mtpt) cc_final: 0.9251 (mtmm) REVERT: Z 19 LEU cc_start: 0.9542 (mm) cc_final: 0.9264 (mm) REVERT: Z 24 GLU cc_start: 0.9572 (tp30) cc_final: 0.9058 (tm-30) REVERT: PA 110 GLU cc_start: 0.9638 (tt0) cc_final: 0.9148 (mt-10) REVERT: PA 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9365 (mtmm) REVERT: PA 117 LYS cc_start: 0.9659 (mmtp) cc_final: 0.9397 (mmmm) REVERT: PA 119 LEU cc_start: 0.9568 (mt) cc_final: 0.9337 (mt) REVERT: a 13 LYS cc_start: 0.9705 (mtpt) cc_final: 0.9396 (mtmm) REVERT: a 19 LEU cc_start: 0.9607 (mm) cc_final: 0.9365 (mm) REVERT: a 24 GLU cc_start: 0.9339 (tp30) cc_final: 0.8967 (tm-30) REVERT: QA 106 LYS cc_start: 0.9448 (ptpp) cc_final: 0.9112 (ptpp) REVERT: QA 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9421 (mmmm) REVERT: QA 119 LEU cc_start: 0.9481 (mt) cc_final: 0.9166 (mt) REVERT: QA 120 GLU cc_start: 0.9389 (pm20) cc_final: 0.9129 (pm20) REVERT: b 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8943 (tm-30) REVERT: b 24 GLU cc_start: 0.9452 (tp30) cc_final: 0.8838 (tm-30) REVERT: RA 117 LYS cc_start: 0.9720 (mmmm) cc_final: 0.9478 (mmmm) REVERT: RA 119 LEU cc_start: 0.9353 (mt) cc_final: 0.8995 (mt) REVERT: c 19 LEU cc_start: 0.9618 (mm) cc_final: 0.9391 (mm) REVERT: SA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9543 (mmmm) REVERT: SA 119 LEU cc_start: 0.9338 (mt) cc_final: 0.9099 (mt) REVERT: SA 120 GLU cc_start: 0.9378 (pm20) cc_final: 0.9168 (pm20) REVERT: d 6 LYS cc_start: 0.9659 (mtpp) cc_final: 0.9440 (mtmm) REVERT: d 8 ASP cc_start: 0.9710 (m-30) cc_final: 0.9479 (m-30) REVERT: d 24 GLU cc_start: 0.9475 (tp30) cc_final: 0.8994 (tm-30) REVERT: TA 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9467 (mtpp) REVERT: TA 117 LYS cc_start: 0.9707 (mttm) cc_final: 0.9353 (mmmm) REVERT: TA 119 LEU cc_start: 0.9354 (mt) cc_final: 0.8925 (mt) REVERT: TA 120 GLU cc_start: 0.9354 (pm20) cc_final: 0.9056 (pm20) REVERT: e 19 LEU cc_start: 0.9597 (mm) cc_final: 0.9249 (mm) REVERT: e 24 GLU cc_start: 0.9307 (tm-30) cc_final: 0.8783 (tm-30) REVERT: UA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9467 (mmmm) REVERT: UA 119 LEU cc_start: 0.9334 (mt) cc_final: 0.8934 (mt) REVERT: UA 120 GLU cc_start: 0.9347 (pm20) cc_final: 0.9082 (pm20) REVERT: f 19 LEU cc_start: 0.9577 (mm) cc_final: 0.9164 (mm) REVERT: f 24 GLU cc_start: 0.9605 (tp30) cc_final: 0.9250 (tm-30) REVERT: VA 113 LYS cc_start: 0.9665 (mttt) cc_final: 0.9306 (mtmm) REVERT: VA 117 LYS cc_start: 0.9675 (mmtp) cc_final: 0.9205 (mmmm) REVERT: VA 120 GLU cc_start: 0.9334 (pt0) cc_final: 0.9084 (pp20) REVERT: g 6 LYS cc_start: 0.9562 (mttt) cc_final: 0.8962 (mtmm) REVERT: g 8 ASP cc_start: 0.9697 (m-30) cc_final: 0.9405 (m-30) REVERT: g 10 GLU cc_start: 0.9462 (tp30) cc_final: 0.8872 (mm-30) REVERT: g 24 GLU cc_start: 0.9339 (tp30) cc_final: 0.9055 (tm-30) REVERT: WA 106 LYS cc_start: 0.9458 (ptpp) cc_final: 0.9204 (ptpp) REVERT: WA 117 LYS cc_start: 0.9702 (mttm) cc_final: 0.9362 (mmmm) REVERT: WA 119 LEU cc_start: 0.9460 (mt) cc_final: 0.9200 (mt) REVERT: WA 120 GLU cc_start: 0.9422 (pt0) cc_final: 0.9095 (pt0) REVERT: WA 124 GLU cc_start: 0.9190 (pp20) cc_final: 0.8896 (pp20) REVERT: h 13 LYS cc_start: 0.9716 (mtpp) cc_final: 0.9421 (mtmm) REVERT: XA 106 LYS cc_start: 0.9506 (ptpt) cc_final: 0.9198 (ptpp) REVERT: XA 110 GLU cc_start: 0.9630 (tt0) cc_final: 0.9298 (mt-10) REVERT: XA 117 LYS cc_start: 0.9732 (mmtp) cc_final: 0.9474 (mmmm) REVERT: XA 119 LEU cc_start: 0.9523 (mt) cc_final: 0.9281 (mt) REVERT: i 6 LYS cc_start: 0.9658 (mtpp) cc_final: 0.9186 (mtmm) REVERT: i 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9061 (mm-30) REVERT: i 20 GLU cc_start: 0.9256 (tm-30) cc_final: 0.9042 (tm-30) REVERT: i 24 GLU cc_start: 0.9413 (tp30) cc_final: 0.8914 (tm-30) REVERT: YA 117 LYS cc_start: 0.9631 (mmmm) cc_final: 0.9396 (mmmm) REVERT: YA 118 ILE cc_start: 0.9690 (tt) cc_final: 0.9433 (pt) REVERT: YA 119 LEU cc_start: 0.9582 (mt) cc_final: 0.9294 (mt) REVERT: j 19 LEU cc_start: 0.9638 (mm) cc_final: 0.9399 (mm) REVERT: j 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.8999 (tm-30) REVERT: j 24 GLU cc_start: 0.9502 (tp30) cc_final: 0.9149 (tp30) REVERT: ZA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9497 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9536 (mt) cc_final: 0.9327 (mt) REVERT: ZA 120 GLU cc_start: 0.9482 (pt0) cc_final: 0.9242 (pt0) REVERT: ZA 126 LEU cc_start: 0.8988 (mt) cc_final: 0.8758 (mt) REVERT: k 6 LYS cc_start: 0.9556 (mtmt) cc_final: 0.9186 (mtmm) REVERT: k 24 GLU cc_start: 0.9619 (tp30) cc_final: 0.9255 (tm-30) REVERT: aA 113 LYS cc_start: 0.9735 (mttt) cc_final: 0.9524 (mtpp) REVERT: aA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9521 (mmmm) REVERT: aA 120 GLU cc_start: 0.9380 (pm20) cc_final: 0.9170 (pm20) REVERT: l 10 GLU cc_start: 0.9518 (tp30) cc_final: 0.8975 (mm-30) REVERT: l 20 GLU cc_start: 0.8960 (tm-30) cc_final: 0.8519 (tm-30) REVERT: l 24 GLU cc_start: 0.9491 (mm-30) cc_final: 0.9043 (mm-30) REVERT: bA 110 GLU cc_start: 0.9332 (mt-10) cc_final: 0.9071 (mt-10) REVERT: bA 117 LYS cc_start: 0.9751 (mmtp) cc_final: 0.9443 (mmmm) REVERT: bA 119 LEU cc_start: 0.9420 (mt) cc_final: 0.9117 (mt) REVERT: m 13 LYS cc_start: 0.9652 (mtpp) cc_final: 0.9330 (mtmm) REVERT: m 19 LEU cc_start: 0.9528 (mm) cc_final: 0.9200 (mm) REVERT: m 20 GLU cc_start: 0.8995 (pp20) cc_final: 0.8697 (pp20) REVERT: m 24 GLU cc_start: 0.9147 (tm-30) cc_final: 0.8859 (tm-30) REVERT: cA 117 LYS cc_start: 0.9737 (mttm) cc_final: 0.9431 (mmmm) REVERT: cA 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9232 (mt) REVERT: cA 120 GLU cc_start: 0.9293 (pt0) cc_final: 0.9035 (pt0) REVERT: dA 110 GLU cc_start: 0.9660 (mt-10) cc_final: 0.9313 (mt-10) REVERT: dA 117 LYS cc_start: 0.9799 (mmtp) cc_final: 0.9443 (mmmm) REVERT: dA 119 LEU cc_start: 0.9585 (mt) cc_final: 0.9333 (mt) REVERT: eA 117 LYS cc_start: 0.9673 (mmmm) cc_final: 0.9255 (mmmm) REVERT: eA 119 LEU cc_start: 0.9424 (mt) cc_final: 0.9103 (mt) REVERT: p 13 LYS cc_start: 0.9631 (mtpp) cc_final: 0.9286 (mtmm) REVERT: p 24 GLU cc_start: 0.9628 (tp30) cc_final: 0.9261 (tm-30) REVERT: p 27 LYS cc_start: 0.9570 (tttt) cc_final: 0.9218 (ttpp) REVERT: fA 113 LYS cc_start: 0.9651 (mttt) cc_final: 0.9394 (mtmm) REVERT: fA 117 LYS cc_start: 0.9743 (mmtp) cc_final: 0.9510 (mmmm) REVERT: fA 119 LEU cc_start: 0.9572 (mt) cc_final: 0.9313 (mt) REVERT: q 8 ASP cc_start: 0.9791 (m-30) cc_final: 0.9517 (m-30) REVERT: q 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.8902 (mm-30) REVERT: q 20 GLU cc_start: 0.9303 (tm-30) cc_final: 0.9073 (tm-30) REVERT: q 24 GLU cc_start: 0.9419 (tp30) cc_final: 0.8985 (tm-30) REVERT: q 27 LYS cc_start: 0.9415 (tttt) cc_final: 0.9195 (ptmm) REVERT: gA 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9556 (mmmm) REVERT: gA 119 LEU cc_start: 0.9228 (mt) cc_final: 0.8907 (mt) REVERT: gA 120 GLU cc_start: 0.9381 (pm20) cc_final: 0.9135 (pm20) REVERT: r 20 GLU cc_start: 0.9148 (tm-30) cc_final: 0.7843 (tm-30) REVERT: r 24 GLU cc_start: 0.9677 (mm-30) cc_final: 0.8981 (mm-30) REVERT: hA 117 LYS cc_start: 0.9707 (mmtp) cc_final: 0.9446 (mmmm) REVERT: hA 119 LEU cc_start: 0.9535 (mt) cc_final: 0.9218 (mt) REVERT: s 6 LYS cc_start: 0.9588 (mttt) cc_final: 0.9086 (mtmm) REVERT: s 10 GLU cc_start: 0.9536 (mm-30) cc_final: 0.9068 (mm-30) REVERT: iA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9496 (mmmm) REVERT: iA 119 LEU cc_start: 0.9309 (mt) cc_final: 0.9005 (mt) REVERT: iA 120 GLU cc_start: 0.9356 (pt0) cc_final: 0.9125 (pt0) REVERT: t 13 LYS cc_start: 0.9710 (mtpt) cc_final: 0.9082 (mtmm) REVERT: t 20 GLU cc_start: 0.9322 (tm-30) cc_final: 0.8993 (tm-30) REVERT: t 24 GLU cc_start: 0.9422 (tp30) cc_final: 0.8886 (tm-30) REVERT: t 25 ILE cc_start: 0.9424 (mt) cc_final: 0.9149 (mt) REVERT: jA 110 GLU cc_start: 0.9727 (mt-10) cc_final: 0.9338 (mt-10) REVERT: jA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9475 (mmmm) REVERT: jA 120 GLU cc_start: 0.9418 (pm20) cc_final: 0.9180 (pm20) REVERT: u 13 LYS cc_start: 0.9603 (mtpp) cc_final: 0.9279 (mtmm) REVERT: u 19 LEU cc_start: 0.9561 (mm) cc_final: 0.9244 (mm) REVERT: kA 113 LYS cc_start: 0.9617 (mtpp) cc_final: 0.9387 (mtpp) REVERT: kA 117 LYS cc_start: 0.9624 (mmmm) cc_final: 0.9382 (mmmm) REVERT: v 10 GLU cc_start: 0.9582 (tp30) cc_final: 0.8957 (mm-30) REVERT: v 24 GLU cc_start: 0.9493 (tp30) cc_final: 0.9126 (tm-30) REVERT: lA 113 LYS cc_start: 0.9705 (mttt) cc_final: 0.9415 (mtpp) REVERT: lA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9466 (mmmm) REVERT: lA 119 LEU cc_start: 0.9474 (mt) cc_final: 0.9142 (mt) REVERT: lA 120 GLU cc_start: 0.9462 (pm20) cc_final: 0.9177 (pm20) REVERT: w 10 GLU cc_start: 0.9636 (tp30) cc_final: 0.8894 (mm-30) REVERT: w 24 GLU cc_start: 0.9314 (tm-30) cc_final: 0.9018 (tm-30) REVERT: mA 106 LYS cc_start: 0.9517 (ptpp) cc_final: 0.9288 (ptpp) REVERT: mA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9408 (mmmm) REVERT: x 19 LEU cc_start: 0.9727 (mm) cc_final: 0.9524 (mm) REVERT: x 24 GLU cc_start: 0.9631 (tp30) cc_final: 0.9280 (tm-30) REVERT: nA 110 GLU cc_start: 0.9683 (tt0) cc_final: 0.9189 (mt-10) REVERT: nA 113 LYS cc_start: 0.9646 (mttt) cc_final: 0.9330 (mtmm) REVERT: nA 117 LYS cc_start: 0.9834 (mmtp) cc_final: 0.9484 (mmmm) REVERT: nA 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9296 (mt) REVERT: y 10 GLU cc_start: 0.9615 (tp30) cc_final: 0.8951 (mm-30) REVERT: y 24 GLU cc_start: 0.9463 (tp30) cc_final: 0.9200 (tm-30) REVERT: oA 113 LYS cc_start: 0.9757 (mttt) cc_final: 0.9482 (mtpp) REVERT: oA 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9533 (mmmm) REVERT: oA 119 LEU cc_start: 0.9604 (mt) cc_final: 0.9392 (mt) REVERT: z 13 LYS cc_start: 0.9751 (mtpp) cc_final: 0.9356 (mtmm) REVERT: z 24 GLU cc_start: 0.9639 (tp30) cc_final: 0.9264 (tm-30) REVERT: pA 110 GLU cc_start: 0.9678 (tt0) cc_final: 0.9339 (mt-10) REVERT: pA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9429 (mmmm) REVERT: pA 119 LEU cc_start: 0.9403 (mt) cc_final: 0.9045 (mt) REVERT: pA 120 GLU cc_start: 0.9437 (pm20) cc_final: 0.9163 (pm20) outliers start: 0 outliers final: 0 residues processed: 1428 average time/residue: 0.4069 time to fit residues: 870.6625 Evaluate side-chains 1180 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1180 time to evaluate : 3.081 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 197 optimal weight: 2.9990 chunk 120 optimal weight: 3.9990 chunk 93 optimal weight: 6.9990 chunk 137 optimal weight: 9.9990 chunk 207 optimal weight: 9.9990 chunk 190 optimal weight: 5.9990 chunk 165 optimal weight: 4.9990 chunk 17 optimal weight: 0.9980 chunk 127 optimal weight: 10.0000 chunk 101 optimal weight: 0.9980 chunk 131 optimal weight: 9.9990 overall best weight: 2.7986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: BA 101 GLN ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8696 moved from start: 0.5730 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 23504 Z= 0.268 Angle : 0.766 7.119 31512 Z= 0.438 Chirality : 0.042 0.166 3848 Planarity : 0.002 0.023 3952 Dihedral : 4.298 46.913 3120 Min Nonbonded Distance : 2.320 Molprobity Statistics. All-atom Clashscore : 13.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.21 % Favored : 99.79 % Rotamer: Outliers : 0.00 % Allowed : 0.32 % Favored : 99.68 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.36 (0.14), residues: 2808 helix: 2.22 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISFA 122 TYR 0.054 0.002 TYR M 15 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1414 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1414 time to evaluate : 4.516 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: A 10 GLU cc_start: 0.9541 (mm-30) cc_final: 0.8675 (mm-30) REVERT: A 13 LYS cc_start: 0.9771 (mtpp) cc_final: 0.9425 (mtmm) REVERT: A 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9220 (tm-30) REVERT: 0 110 GLU cc_start: 0.9733 (mt-10) cc_final: 0.9452 (mt-10) REVERT: 0 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9500 (mmmm) REVERT: 0 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9197 (mt) REVERT: 0 120 GLU cc_start: 0.9408 (pt0) cc_final: 0.9125 (pt0) REVERT: B 10 GLU cc_start: 0.9515 (mm-30) cc_final: 0.8523 (mm-30) REVERT: B 13 LYS cc_start: 0.9587 (mtpp) cc_final: 0.9016 (mtmm) REVERT: B 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.9060 (tm-30) REVERT: B 24 GLU cc_start: 0.9335 (tp30) cc_final: 0.8803 (tm-30) REVERT: B 25 ILE cc_start: 0.9361 (mt) cc_final: 0.9153 (mt) REVERT: 1 117 LYS cc_start: 0.9833 (mttm) cc_final: 0.9537 (mmmm) REVERT: 1 119 LEU cc_start: 0.9432 (mt) cc_final: 0.9083 (mt) REVERT: C 13 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9403 (mtmm) REVERT: 2 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9408 (mtmm) REVERT: 2 117 LYS cc_start: 0.9843 (mmtp) cc_final: 0.9529 (mmmm) REVERT: 2 119 LEU cc_start: 0.9397 (mt) cc_final: 0.9126 (mt) REVERT: D 13 LYS cc_start: 0.9610 (mtpp) cc_final: 0.9179 (mtmm) REVERT: 3 106 LYS cc_start: 0.9624 (ptpt) cc_final: 0.9376 (ptpp) REVERT: 3 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9408 (mtpp) REVERT: 3 117 LYS cc_start: 0.9679 (mmtp) cc_final: 0.9425 (mmmm) REVERT: 3 119 LEU cc_start: 0.9526 (mt) cc_final: 0.9220 (mt) REVERT: 3 120 GLU cc_start: 0.9450 (pm20) cc_final: 0.9218 (pm20) REVERT: E 13 LYS cc_start: 0.9716 (mtpp) cc_final: 0.9391 (mtmm) REVERT: E 24 GLU cc_start: 0.9385 (tp30) cc_final: 0.9090 (tm-30) REVERT: 4 110 GLU cc_start: 0.9594 (tt0) cc_final: 0.9355 (mt-10) REVERT: 4 113 LYS cc_start: 0.9726 (mttt) cc_final: 0.9390 (mtmm) REVERT: 4 117 LYS cc_start: 0.9834 (mmtp) cc_final: 0.9598 (mmmm) REVERT: 4 119 LEU cc_start: 0.9461 (mt) cc_final: 0.9064 (mt) REVERT: F 13 LYS cc_start: 0.9601 (mtpp) cc_final: 0.9230 (mtmm) REVERT: F 24 GLU cc_start: 0.9303 (tm-30) cc_final: 0.9055 (tm-30) REVERT: F 27 LYS cc_start: 0.9318 (tttt) cc_final: 0.8994 (ptmm) REVERT: 5 110 GLU cc_start: 0.9688 (tt0) cc_final: 0.9234 (mt-10) REVERT: 5 113 LYS cc_start: 0.9715 (mttt) cc_final: 0.9442 (mtmm) REVERT: 5 117 LYS cc_start: 0.9747 (mttm) cc_final: 0.9508 (mmmm) REVERT: 5 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9078 (mt) REVERT: G 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9144 (tm-30) REVERT: G 24 GLU cc_start: 0.9372 (tp30) cc_final: 0.8891 (tm-30) REVERT: 6 117 LYS cc_start: 0.9801 (mmtp) cc_final: 0.9575 (mmmm) REVERT: H 13 LYS cc_start: 0.9593 (mtpp) cc_final: 0.9349 (mtmm) REVERT: H 20 GLU cc_start: 0.9310 (tm-30) cc_final: 0.9093 (tm-30) REVERT: H 24 GLU cc_start: 0.9617 (tp30) cc_final: 0.9093 (tp30) REVERT: 7 117 LYS cc_start: 0.9695 (mmtp) cc_final: 0.9425 (mmmm) REVERT: 7 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9224 (mt) REVERT: I 10 GLU cc_start: 0.9480 (tp30) cc_final: 0.8968 (mm-30) REVERT: I 20 GLU cc_start: 0.9326 (tm-30) cc_final: 0.8968 (tm-30) REVERT: I 24 GLU cc_start: 0.9594 (tp30) cc_final: 0.9226 (tp30) REVERT: 8 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9349 (mmmm) REVERT: 8 119 LEU cc_start: 0.9399 (mt) cc_final: 0.9063 (mt) REVERT: 8 120 GLU cc_start: 0.9426 (pm20) cc_final: 0.9079 (pm20) REVERT: J 20 GLU cc_start: 0.9382 (tm-30) cc_final: 0.9103 (tm-30) REVERT: J 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.9000 (tm-30) REVERT: 9 117 LYS cc_start: 0.9705 (mttm) cc_final: 0.9381 (mmmm) REVERT: 9 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9132 (mt) REVERT: 9 126 LEU cc_start: 0.8751 (mt) cc_final: 0.8483 (mt) REVERT: K 13 LYS cc_start: 0.9573 (mtpt) cc_final: 0.9265 (mtmm) REVERT: K 19 LEU cc_start: 0.9510 (mm) cc_final: 0.9205 (mm) REVERT: K 20 GLU cc_start: 0.9281 (tm-30) cc_final: 0.9046 (tm-30) REVERT: K 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.9101 (tm-30) REVERT: AA 106 LYS cc_start: 0.9600 (ptpt) cc_final: 0.9214 (ptpp) REVERT: AA 110 GLU cc_start: 0.9596 (tt0) cc_final: 0.9304 (mp0) REVERT: AA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9552 (mmmm) REVERT: AA 119 LEU cc_start: 0.9667 (mt) cc_final: 0.9431 (mt) REVERT: AA 120 GLU cc_start: 0.9454 (pt0) cc_final: 0.9204 (pt0) REVERT: L 8 ASP cc_start: 0.9778 (m-30) cc_final: 0.9569 (m-30) REVERT: L 10 GLU cc_start: 0.9584 (tp30) cc_final: 0.9027 (mm-30) REVERT: L 24 GLU cc_start: 0.9473 (tp30) cc_final: 0.9007 (tm-30) REVERT: L 27 LYS cc_start: 0.9653 (tttt) cc_final: 0.9324 (ptmm) REVERT: BA 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9476 (mtpp) REVERT: BA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9473 (mmmm) REVERT: BA 119 LEU cc_start: 0.9424 (mt) cc_final: 0.9156 (mt) REVERT: BA 120 GLU cc_start: 0.9439 (pm20) cc_final: 0.9234 (pm20) REVERT: M 8 ASP cc_start: 0.9766 (m-30) cc_final: 0.9555 (m-30) REVERT: M 13 LYS cc_start: 0.9646 (mtpp) cc_final: 0.9341 (mtmm) REVERT: M 24 GLU cc_start: 0.9616 (tp30) cc_final: 0.9290 (tm-30) REVERT: CA 113 LYS cc_start: 0.9566 (mttt) cc_final: 0.9293 (mtmm) REVERT: CA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9428 (mmmm) REVERT: CA 119 LEU cc_start: 0.9557 (mt) cc_final: 0.9243 (mt) REVERT: CA 120 GLU cc_start: 0.9343 (pt0) cc_final: 0.8971 (pt0) REVERT: CA 125 ILE cc_start: 0.9614 (mm) cc_final: 0.9389 (pt) REVERT: N 24 GLU cc_start: 0.9519 (tp30) cc_final: 0.9177 (tm-30) REVERT: DA 106 LYS cc_start: 0.9527 (ptmm) cc_final: 0.9194 (ptpp) REVERT: DA 110 GLU cc_start: 0.9718 (tt0) cc_final: 0.9451 (tt0) REVERT: DA 113 LYS cc_start: 0.9595 (mtpp) cc_final: 0.9065 (mtmm) REVERT: DA 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9390 (mmmm) REVERT: DA 120 GLU cc_start: 0.9361 (pt0) cc_final: 0.9048 (pt0) REVERT: O 13 LYS cc_start: 0.9628 (mtpt) cc_final: 0.9258 (mtmm) REVERT: O 24 GLU cc_start: 0.9514 (tp30) cc_final: 0.9061 (tm-30) REVERT: O 26 LEU cc_start: 0.9544 (mm) cc_final: 0.9238 (mm) REVERT: EA 106 LYS cc_start: 0.9459 (ptpp) cc_final: 0.9163 (ptpp) REVERT: EA 113 LYS cc_start: 0.9716 (mtpt) cc_final: 0.9344 (mtmm) REVERT: EA 117 LYS cc_start: 0.9704 (mmtp) cc_final: 0.9475 (mmmm) REVERT: EA 119 LEU cc_start: 0.9486 (mt) cc_final: 0.9242 (mt) REVERT: P 13 LYS cc_start: 0.9604 (mtpp) cc_final: 0.9200 (mtmm) REVERT: P 20 GLU cc_start: 0.9332 (tm-30) cc_final: 0.9124 (tm-30) REVERT: P 24 GLU cc_start: 0.9429 (tm-30) cc_final: 0.9025 (tm-30) REVERT: FA 113 LYS cc_start: 0.9699 (mttt) cc_final: 0.9411 (mtmm) REVERT: FA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9452 (mmmm) REVERT: FA 119 LEU cc_start: 0.9482 (mt) cc_final: 0.9138 (mt) REVERT: FA 120 GLU cc_start: 0.9435 (pm20) cc_final: 0.9164 (pm20) REVERT: FA 127 LYS cc_start: 0.9327 (ptmm) cc_final: 0.9094 (pttm) REVERT: Q 20 GLU cc_start: 0.9334 (tm-30) cc_final: 0.9071 (tm-30) REVERT: Q 24 GLU cc_start: 0.9400 (tp30) cc_final: 0.8953 (tm-30) REVERT: Q 27 LYS cc_start: 0.9475 (ttpp) cc_final: 0.9216 (ttmm) REVERT: GA 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9378 (mmmm) REVERT: GA 119 LEU cc_start: 0.9532 (mt) cc_final: 0.9279 (mt) REVERT: GA 120 GLU cc_start: 0.9373 (pt0) cc_final: 0.9033 (pt0) REVERT: R 24 GLU cc_start: 0.9276 (tm-30) cc_final: 0.9070 (tm-30) REVERT: HA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9560 (mmmm) REVERT: HA 119 LEU cc_start: 0.9411 (mt) cc_final: 0.9121 (mt) REVERT: S 10 GLU cc_start: 0.9541 (tp30) cc_final: 0.8913 (mm-30) REVERT: S 13 LYS cc_start: 0.9687 (mtpt) cc_final: 0.9484 (mtpp) REVERT: S 20 GLU cc_start: 0.9373 (tm-30) cc_final: 0.9053 (tm-30) REVERT: S 24 GLU cc_start: 0.9493 (tp30) cc_final: 0.9278 (tm-30) REVERT: IA 113 LYS cc_start: 0.9734 (mtpt) cc_final: 0.9515 (mtpp) REVERT: IA 117 LYS cc_start: 0.9795 (mttm) cc_final: 0.9580 (mmmm) REVERT: IA 119 LEU cc_start: 0.9352 (mt) cc_final: 0.9011 (mt) REVERT: IA 126 LEU cc_start: 0.8886 (mt) cc_final: 0.8664 (mt) REVERT: T 10 GLU cc_start: 0.9529 (tp30) cc_final: 0.8970 (mm-30) REVERT: T 24 GLU cc_start: 0.9687 (tp30) cc_final: 0.9285 (tp30) REVERT: T 26 LEU cc_start: 0.9539 (mm) cc_final: 0.9228 (mm) REVERT: JA 113 LYS cc_start: 0.9717 (mttt) cc_final: 0.9465 (mtpp) REVERT: JA 117 LYS cc_start: 0.9740 (mmtp) cc_final: 0.9538 (mmmm) REVERT: JA 119 LEU cc_start: 0.9476 (mt) cc_final: 0.9156 (mt) REVERT: JA 126 LEU cc_start: 0.8735 (mt) cc_final: 0.8517 (mt) REVERT: U 13 LYS cc_start: 0.9640 (mtpp) cc_final: 0.9324 (mtmm) REVERT: U 19 LEU cc_start: 0.9651 (mm) cc_final: 0.9272 (mm) REVERT: KA 110 GLU cc_start: 0.9717 (mt-10) cc_final: 0.9467 (mt-10) REVERT: KA 113 LYS cc_start: 0.9688 (mttt) cc_final: 0.9356 (mtmm) REVERT: KA 117 LYS cc_start: 0.9685 (mmtp) cc_final: 0.9421 (mmmm) REVERT: KA 119 LEU cc_start: 0.9533 (mt) cc_final: 0.9259 (mt) REVERT: V 13 LYS cc_start: 0.9634 (mtpp) cc_final: 0.9215 (mtmm) REVERT: V 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9003 (tm-30) REVERT: V 27 LYS cc_start: 0.9459 (tttt) cc_final: 0.9145 (ptmm) REVERT: LA 113 LYS cc_start: 0.9633 (mttt) cc_final: 0.9319 (mtmm) REVERT: LA 117 LYS cc_start: 0.9723 (mmtp) cc_final: 0.9454 (mmmm) REVERT: LA 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9260 (mt) REVERT: W 24 GLU cc_start: 0.9406 (tp30) cc_final: 0.8973 (tm-30) REVERT: MA 113 LYS cc_start: 0.9667 (mttt) cc_final: 0.9410 (mtmm) REVERT: MA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9552 (mmmm) REVERT: MA 119 LEU cc_start: 0.9489 (mt) cc_final: 0.9184 (mt) REVERT: MA 120 GLU cc_start: 0.9372 (pt0) cc_final: 0.9144 (pt0) REVERT: X 3 GLU cc_start: 0.8378 (pm20) cc_final: 0.8165 (pm20) REVERT: X 8 ASP cc_start: 0.9785 (m-30) cc_final: 0.9582 (m-30) REVERT: X 13 LYS cc_start: 0.9579 (mtpp) cc_final: 0.9205 (mtmm) REVERT: X 24 GLU cc_start: 0.9666 (tp30) cc_final: 0.9319 (tm-30) REVERT: X 29 GLN cc_start: 0.8896 (mt0) cc_final: 0.8600 (tp-100) REVERT: NA 106 LYS cc_start: 0.9575 (ptpp) cc_final: 0.9242 (ptpp) REVERT: NA 117 LYS cc_start: 0.9798 (mttm) cc_final: 0.9473 (mmmm) REVERT: NA 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9157 (mt) REVERT: Y 20 GLU cc_start: 0.9281 (tm-30) cc_final: 0.8999 (tm-30) REVERT: Y 24 GLU cc_start: 0.9476 (tp30) cc_final: 0.8981 (tm-30) REVERT: OA 119 LEU cc_start: 0.9285 (mt) cc_final: 0.8947 (mt) REVERT: Z 13 LYS cc_start: 0.9650 (mtpt) cc_final: 0.9279 (mtmm) REVERT: Z 19 LEU cc_start: 0.9609 (mm) cc_final: 0.9396 (mm) REVERT: Z 24 GLU cc_start: 0.9561 (tp30) cc_final: 0.9192 (tm-30) REVERT: PA 110 GLU cc_start: 0.9643 (tt0) cc_final: 0.9148 (mt-10) REVERT: PA 111 ILE cc_start: 0.9606 (pt) cc_final: 0.9401 (pt) REVERT: PA 113 LYS cc_start: 0.9722 (mttt) cc_final: 0.9347 (mtmm) REVERT: PA 117 LYS cc_start: 0.9672 (mmtp) cc_final: 0.9398 (mmmm) REVERT: PA 119 LEU cc_start: 0.9557 (mt) cc_final: 0.9336 (mt) REVERT: a 13 LYS cc_start: 0.9703 (mtpt) cc_final: 0.9388 (mtmm) REVERT: a 19 LEU cc_start: 0.9617 (mm) cc_final: 0.9376 (mm) REVERT: a 24 GLU cc_start: 0.9317 (tp30) cc_final: 0.8984 (tm-30) REVERT: a 29 GLN cc_start: 0.9065 (mt0) cc_final: 0.8480 (tp-100) REVERT: QA 106 LYS cc_start: 0.9448 (ptpp) cc_final: 0.9113 (ptpp) REVERT: QA 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9416 (mmmm) REVERT: QA 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9165 (mt) REVERT: QA 120 GLU cc_start: 0.9412 (pm20) cc_final: 0.9126 (pm20) REVERT: b 20 GLU cc_start: 0.9316 (tm-30) cc_final: 0.8981 (tm-30) REVERT: b 24 GLU cc_start: 0.9456 (tp30) cc_final: 0.8876 (tm-30) REVERT: RA 117 LYS cc_start: 0.9819 (mmmm) cc_final: 0.9488 (mmmm) REVERT: RA 119 LEU cc_start: 0.9367 (mt) cc_final: 0.9059 (mt) REVERT: c 13 LYS cc_start: 0.9632 (mtpp) cc_final: 0.9251 (mtmm) REVERT: SA 117 LYS cc_start: 0.9820 (mttm) cc_final: 0.9597 (mmmm) REVERT: SA 119 LEU cc_start: 0.9373 (mt) cc_final: 0.9074 (mt) REVERT: SA 120 GLU cc_start: 0.9455 (pm20) cc_final: 0.9209 (pm20) REVERT: d 6 LYS cc_start: 0.9678 (mtpp) cc_final: 0.9337 (mtmm) REVERT: d 8 ASP cc_start: 0.9685 (m-30) cc_final: 0.9449 (m-30) REVERT: d 24 GLU cc_start: 0.9489 (tp30) cc_final: 0.9005 (tm-30) REVERT: TA 113 LYS cc_start: 0.9722 (mttt) cc_final: 0.9472 (mtpp) REVERT: TA 117 LYS cc_start: 0.9706 (mttm) cc_final: 0.9358 (mmmm) REVERT: TA 119 LEU cc_start: 0.9405 (mt) cc_final: 0.8976 (mt) REVERT: TA 120 GLU cc_start: 0.9377 (pm20) cc_final: 0.9042 (pm20) REVERT: TA 124 GLU cc_start: 0.9201 (pp20) cc_final: 0.8965 (pp20) REVERT: e 8 ASP cc_start: 0.9706 (m-30) cc_final: 0.9467 (m-30) REVERT: e 19 LEU cc_start: 0.9551 (mm) cc_final: 0.9228 (mm) REVERT: e 24 GLU cc_start: 0.9323 (tm-30) cc_final: 0.8837 (tm-30) REVERT: UA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9480 (mmmm) REVERT: UA 119 LEU cc_start: 0.9344 (mt) cc_final: 0.8974 (mt) REVERT: UA 120 GLU cc_start: 0.9362 (pm20) cc_final: 0.9121 (pm20) REVERT: f 24 GLU cc_start: 0.9612 (tp30) cc_final: 0.9287 (tm-30) REVERT: VA 113 LYS cc_start: 0.9644 (mttt) cc_final: 0.9286 (mtmm) REVERT: VA 117 LYS cc_start: 0.9669 (mmtp) cc_final: 0.9418 (mmmm) REVERT: VA 119 LEU cc_start: 0.9621 (mt) cc_final: 0.9394 (mt) REVERT: g 8 ASP cc_start: 0.9698 (m-30) cc_final: 0.9416 (m-30) REVERT: g 24 GLU cc_start: 0.9346 (tp30) cc_final: 0.9057 (tm-30) REVERT: WA 106 LYS cc_start: 0.9434 (ptpp) cc_final: 0.9154 (ptpp) REVERT: WA 117 LYS cc_start: 0.9707 (mttm) cc_final: 0.9349 (mmmm) REVERT: WA 119 LEU cc_start: 0.9460 (mt) cc_final: 0.9202 (mt) REVERT: WA 120 GLU cc_start: 0.9416 (pt0) cc_final: 0.9046 (pt0) REVERT: h 13 LYS cc_start: 0.9725 (mtpp) cc_final: 0.9383 (mtmm) REVERT: XA 106 LYS cc_start: 0.9502 (ptpt) cc_final: 0.9198 (ptpp) REVERT: XA 110 GLU cc_start: 0.9630 (tt0) cc_final: 0.9222 (mt-10) REVERT: XA 117 LYS cc_start: 0.9733 (mmtp) cc_final: 0.9480 (mmmm) REVERT: XA 119 LEU cc_start: 0.9533 (mt) cc_final: 0.9282 (mt) REVERT: i 20 GLU cc_start: 0.9256 (tm-30) cc_final: 0.9054 (tm-30) REVERT: i 24 GLU cc_start: 0.9426 (tp30) cc_final: 0.8899 (tm-30) REVERT: YA 117 LYS cc_start: 0.9643 (mmmm) cc_final: 0.9395 (mmmm) REVERT: YA 119 LEU cc_start: 0.9582 (mt) cc_final: 0.9303 (mt) REVERT: j 19 LEU cc_start: 0.9647 (mm) cc_final: 0.9443 (mm) REVERT: j 20 GLU cc_start: 0.9366 (tm-30) cc_final: 0.9036 (tm-30) REVERT: j 24 GLU cc_start: 0.9516 (tp30) cc_final: 0.9192 (tp30) REVERT: ZA 106 LYS cc_start: 0.9491 (ptpp) cc_final: 0.9205 (ptpp) REVERT: ZA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9427 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9315 (mt) REVERT: ZA 120 GLU cc_start: 0.9434 (pt0) cc_final: 0.9110 (pt0) REVERT: ZA 126 LEU cc_start: 0.8933 (mt) cc_final: 0.8693 (mt) REVERT: k 13 LYS cc_start: 0.9688 (mtpp) cc_final: 0.9403 (mtmm) REVERT: k 24 GLU cc_start: 0.9617 (tp30) cc_final: 0.9263 (tm-30) REVERT: aA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9518 (mmmm) REVERT: aA 120 GLU cc_start: 0.9373 (pm20) cc_final: 0.9141 (pm20) REVERT: l 24 GLU cc_start: 0.9479 (mm-30) cc_final: 0.9116 (tm-30) REVERT: bA 110 GLU cc_start: 0.9346 (mt-10) cc_final: 0.9103 (mt-10) REVERT: bA 117 LYS cc_start: 0.9765 (mmtp) cc_final: 0.9530 (mmmm) REVERT: bA 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9206 (mt) REVERT: m 13 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9330 (mtmm) REVERT: m 19 LEU cc_start: 0.9527 (mm) cc_final: 0.9180 (mm) REVERT: m 20 GLU cc_start: 0.9012 (pp20) cc_final: 0.8713 (pp20) REVERT: m 24 GLU cc_start: 0.9179 (tm-30) cc_final: 0.8938 (tm-30) REVERT: cA 117 LYS cc_start: 0.9743 (mttm) cc_final: 0.9478 (mmmm) REVERT: cA 119 LEU cc_start: 0.9507 (mt) cc_final: 0.9199 (mt) REVERT: cA 120 GLU cc_start: 0.9348 (pt0) cc_final: 0.9091 (pt0) REVERT: dA 117 LYS cc_start: 0.9802 (mmtp) cc_final: 0.9395 (mmmm) REVERT: dA 119 LEU cc_start: 0.9607 (mt) cc_final: 0.9357 (mt) REVERT: dA 124 GLU cc_start: 0.9220 (pp20) cc_final: 0.8968 (pp20) REVERT: eA 117 LYS cc_start: 0.9677 (mmmm) cc_final: 0.9267 (mmmm) REVERT: eA 119 LEU cc_start: 0.9448 (mt) cc_final: 0.9155 (mt) REVERT: p 13 LYS cc_start: 0.9620 (mtpp) cc_final: 0.9270 (mtmm) REVERT: p 24 GLU cc_start: 0.9628 (tp30) cc_final: 0.9250 (tm-30) REVERT: p 27 LYS cc_start: 0.9563 (tttt) cc_final: 0.9219 (ttpp) REVERT: fA 106 LYS cc_start: 0.9456 (ptpp) cc_final: 0.9093 (ptpp) REVERT: fA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9269 (mp0) REVERT: fA 113 LYS cc_start: 0.9653 (mttt) cc_final: 0.9434 (mtmm) REVERT: fA 117 LYS cc_start: 0.9756 (mmtp) cc_final: 0.9321 (mmmm) REVERT: fA 119 LEU cc_start: 0.9588 (mt) cc_final: 0.9376 (mt) REVERT: fA 120 GLU cc_start: 0.9298 (pt0) cc_final: 0.9070 (pp20) REVERT: fA 124 GLU cc_start: 0.9444 (mp0) cc_final: 0.9218 (pm20) REVERT: q 8 ASP cc_start: 0.9747 (m-30) cc_final: 0.9527 (m-30) REVERT: q 10 GLU cc_start: 0.9607 (mm-30) cc_final: 0.8895 (mm-30) REVERT: q 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.9101 (tm-30) REVERT: q 24 GLU cc_start: 0.9446 (tp30) cc_final: 0.9009 (tm-30) REVERT: gA 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9549 (mmmm) REVERT: gA 119 LEU cc_start: 0.9290 (mt) cc_final: 0.9008 (mt) REVERT: gA 120 GLU cc_start: 0.9372 (pm20) cc_final: 0.9168 (pm20) REVERT: hA 110 GLU cc_start: 0.9491 (mt-10) cc_final: 0.9084 (mt-10) REVERT: hA 113 LYS cc_start: 0.9649 (mttt) cc_final: 0.9287 (mtmm) REVERT: hA 117 LYS cc_start: 0.9728 (mmtp) cc_final: 0.9471 (mmmm) REVERT: hA 119 LEU cc_start: 0.9500 (mt) cc_final: 0.9193 (mt) REVERT: s 6 LYS cc_start: 0.9593 (mttt) cc_final: 0.9101 (mtmm) REVERT: s 10 GLU cc_start: 0.9555 (mm-30) cc_final: 0.9025 (mm-30) REVERT: s 20 GLU cc_start: 0.9202 (tm-30) cc_final: 0.8969 (tm-30) REVERT: iA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9489 (mmmm) REVERT: iA 119 LEU cc_start: 0.9398 (mt) cc_final: 0.9095 (mt) REVERT: iA 120 GLU cc_start: 0.9362 (pt0) cc_final: 0.9065 (pt0) REVERT: t 13 LYS cc_start: 0.9704 (mtpt) cc_final: 0.9351 (mtmm) REVERT: t 20 GLU cc_start: 0.9370 (tm-30) cc_final: 0.9045 (tm-30) REVERT: t 24 GLU cc_start: 0.9489 (tp30) cc_final: 0.9059 (tm-30) REVERT: jA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9469 (mmmm) REVERT: jA 120 GLU cc_start: 0.9399 (pm20) cc_final: 0.9163 (pm20) REVERT: u 13 LYS cc_start: 0.9614 (mtpp) cc_final: 0.9284 (mtmm) REVERT: u 19 LEU cc_start: 0.9601 (mm) cc_final: 0.9182 (mm) REVERT: u 29 GLN cc_start: 0.8335 (mt0) cc_final: 0.8132 (tp-100) REVERT: kA 113 LYS cc_start: 0.9646 (mtpp) cc_final: 0.9430 (mtpp) REVERT: kA 117 LYS cc_start: 0.9679 (mmmm) cc_final: 0.9282 (mmmm) REVERT: v 10 GLU cc_start: 0.9573 (tp30) cc_final: 0.8939 (mm-30) REVERT: v 24 GLU cc_start: 0.9516 (tp30) cc_final: 0.9149 (tm-30) REVERT: lA 113 LYS cc_start: 0.9694 (mttt) cc_final: 0.9362 (mtpp) REVERT: lA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9474 (mmmm) REVERT: lA 119 LEU cc_start: 0.9553 (mt) cc_final: 0.9192 (mt) REVERT: lA 120 GLU cc_start: 0.9457 (pm20) cc_final: 0.9234 (pm20) REVERT: w 8 ASP cc_start: 0.9807 (m-30) cc_final: 0.9602 (m-30) REVERT: w 10 GLU cc_start: 0.9615 (tp30) cc_final: 0.8865 (mm-30) REVERT: w 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.9052 (tm-30) REVERT: mA 106 LYS cc_start: 0.9524 (ptpp) cc_final: 0.9299 (ptpp) REVERT: mA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9363 (mmmm) REVERT: x 10 GLU cc_start: 0.9564 (mm-30) cc_final: 0.8805 (mm-30) REVERT: x 13 LYS cc_start: 0.9625 (mtpp) cc_final: 0.9272 (mtmm) REVERT: x 24 GLU cc_start: 0.9632 (tp30) cc_final: 0.9296 (tm-30) REVERT: nA 110 GLU cc_start: 0.9684 (tt0) cc_final: 0.9269 (mt-10) REVERT: nA 113 LYS cc_start: 0.9620 (mttt) cc_final: 0.9336 (mtmm) REVERT: nA 117 LYS cc_start: 0.9831 (mmtp) cc_final: 0.9478 (mmmm) REVERT: nA 119 LEU cc_start: 0.9580 (mt) cc_final: 0.9345 (mt) REVERT: nA 120 GLU cc_start: 0.9555 (mt-10) cc_final: 0.9291 (mt-10) REVERT: y 10 GLU cc_start: 0.9612 (tp30) cc_final: 0.8943 (mm-30) REVERT: y 24 GLU cc_start: 0.9473 (tp30) cc_final: 0.9213 (tm-30) REVERT: oA 113 LYS cc_start: 0.9763 (mttt) cc_final: 0.9505 (mtpp) REVERT: oA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9506 (mmmm) REVERT: oA 119 LEU cc_start: 0.9602 (mt) cc_final: 0.9388 (mt) REVERT: z 13 LYS cc_start: 0.9732 (mtpp) cc_final: 0.9377 (mtmm) REVERT: z 24 GLU cc_start: 0.9652 (tp30) cc_final: 0.9258 (tm-30) REVERT: pA 110 GLU cc_start: 0.9689 (tt0) cc_final: 0.9347 (mt-10) REVERT: pA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9421 (mmmm) REVERT: pA 119 LEU cc_start: 0.9427 (mt) cc_final: 0.9046 (mt) REVERT: pA 120 GLU cc_start: 0.9437 (pm20) cc_final: 0.9157 (pm20) outliers start: 0 outliers final: 0 residues processed: 1414 average time/residue: 0.3757 time to fit residues: 788.6879 Evaluate side-chains 1163 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1163 time to evaluate : 3.721 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 175 optimal weight: 2.9990 chunk 50 optimal weight: 6.9990 chunk 152 optimal weight: 6.9990 chunk 24 optimal weight: 2.9990 chunk 45 optimal weight: 0.8980 chunk 165 optimal weight: 1.9990 chunk 69 optimal weight: 0.9990 chunk 169 optimal weight: 1.9990 chunk 20 optimal weight: 0.9980 chunk 30 optimal weight: 7.9990 chunk 145 optimal weight: 3.9990 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: FA 122 HIS ** YA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dA 101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3027 r_free = 0.3027 target = 0.046148 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 43)----------------| | r_work = 0.2656 r_free = 0.2656 target = 0.031332 restraints weight = 99067.070| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 33)----------------| | r_work = 0.2709 r_free = 0.2709 target = 0.032950 restraints weight = 55372.755| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 32)----------------| | r_work = 0.2744 r_free = 0.2744 target = 0.034080 restraints weight = 37446.547| |-----------------------------------------------------------------------------| r_work (final): 0.2736 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8698 moved from start: 0.5941 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.058 23504 Z= 0.241 Angle : 0.799 12.756 31512 Z= 0.450 Chirality : 0.042 0.177 3848 Planarity : 0.002 0.017 3952 Dihedral : 4.347 43.334 3120 Min Nonbonded Distance : 2.292 Molprobity Statistics. All-atom Clashscore : 12.95 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.18 % Favored : 99.82 % Rotamer: Outliers : 0.00 % Allowed : 0.23 % Favored : 99.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.18 (0.14), residues: 2808 helix: 2.11 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS s 22 TYR 0.034 0.002 TYR s 15 =============================================================================== Job complete usr+sys time: 10752.80 seconds wall clock time: 188 minutes 11.10 seconds (11291.10 seconds total)