Starting phenix.real_space_refine on Sun Sep 29 18:36:07 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl8_21817/09_2024/6wl8_21817.cif Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl8_21817/09_2024/6wl8_21817.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.1 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl8_21817/09_2024/6wl8_21817.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl8_21817/09_2024/6wl8_21817.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl8_21817/09_2024/6wl8_21817.cif" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl8_21817/09_2024/6wl8_21817.cif" } resolution = 4.1 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 3 Type Number sf(0) Gaussians C 15370 2.51 5 N 3922 2.21 5 O 4558 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped. Time to flip 133 residue(s): 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5461/modules/chem_data/mon_lib" Total number of atoms: 23850 Number of models: 1 Model: "" Number of chains: 106 Chain: "A" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "0" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "B" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "2" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "C" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "3" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "D" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "4" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "E" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "5" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "F" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "6" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "G" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "7" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "H" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "8" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "I" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "9" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "J" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "AA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "K" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "BA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "L" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "CA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "M" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "DA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "N" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "EA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "O" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "FA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "P" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "GA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Q" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "HA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "R" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "IA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "S" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "JA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "T" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "KA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "U" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "LA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "V" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "MA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "W" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "NA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "X" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "OA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Y" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "PA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Z" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "QA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "a" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "RA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "b" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "SA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "c" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "TA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "d" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "UA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "e" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "VA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "f" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "WA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "g" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "XA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "h" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "YA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "i" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "ZA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "j" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "aA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "k" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "bA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "l" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "cA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "m" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "dA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "n" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "eA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "o" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "fA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "p" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "gA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "q" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "hA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "r" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "iA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "s" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "jA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "t" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "kA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "u" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "lA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "v" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "mA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "w" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "nA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "x" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "oA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "y" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "pA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "z" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "qA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "1" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "rA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Time building chain proxies: 14.12, per 1000 atoms: 0.59 Number of scatterers: 23850 At special positions: 0 Unit cell: (118.8, 117.72, 137.16, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 3 Type Number sf(0) O 4558 8.00 N 3922 7.00 C 15370 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.00 Amino acid : True - 1.90 Carbohydrate : True - 1.99 Ligands : True - 1.99 Small molecules : False - 1.98 Amino acid - RNA/DNA : False Number of custom bonds: simple=0, symmetry=0 Time building additional restraints: 5.63 Conformation dependent library (CDL) restraints added in 3.1 seconds 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6148 Finding SS restraints... Secondary structure from input PDB file: 106 helices and 0 sheets defined 96.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.99 Creating SS restraints... Processing helix chain 'A' and resid 1 through 29 removed outlier: 3.533A pdb=" N LEU A 5 " --> pdb=" O GLN A 1 " (cutoff:3.500A) Processing helix chain '0' and resid 102 through 129 Processing helix chain 'B' and resid 2 through 29 Processing helix chain '2' and resid 102 through 129 Processing helix chain 'C' and resid 2 through 29 Processing helix chain '3' and resid 102 through 129 Processing helix chain 'D' and resid 2 through 29 Processing helix chain '4' and resid 102 through 129 Processing helix chain 'E' and resid 2 through 29 Processing helix chain '5' and resid 102 through 129 Processing helix chain 'F' and resid 2 through 29 Processing helix chain '6' and resid 102 through 129 Processing helix chain 'G' and resid 2 through 29 Processing helix chain '7' and resid 102 through 129 Processing helix chain 'H' and resid 2 through 29 Processing helix chain '8' and resid 102 through 129 Processing helix chain 'I' and resid 2 through 29 Processing helix chain '9' and resid 102 through 129 Processing helix chain 'J' and resid 2 through 29 Processing helix chain 'AA' and resid 102 through 129 Processing helix chain 'K' and resid 2 through 29 Processing helix chain 'BA' and resid 102 through 129 Processing helix chain 'L' and resid 2 through 29 Processing helix chain 'CA' and resid 102 through 129 Processing helix chain 'M' and resid 2 through 29 Processing helix chain 'DA' and resid 102 through 129 Processing helix chain 'N' and resid 2 through 29 Processing helix chain 'EA' and resid 102 through 129 Processing helix chain 'O' and resid 2 through 29 Processing helix chain 'FA' and resid 102 through 129 Processing helix chain 'P' and resid 2 through 29 Processing helix chain 'GA' and resid 102 through 129 Processing helix chain 'Q' and resid 2 through 29 Processing helix chain 'HA' and resid 102 through 129 Processing helix chain 'R' and resid 2 through 29 Processing helix chain 'IA' and resid 102 through 129 Processing helix chain 'S' and resid 2 through 29 Processing helix chain 'JA' and resid 102 through 129 Processing helix chain 'T' and resid 2 through 29 Processing helix chain 'KA' and resid 102 through 129 Processing helix chain 'U' and resid 2 through 29 Processing helix chain 'LA' and resid 102 through 129 Processing helix chain 'V' and resid 2 through 29 Processing helix chain 'MA' and resid 102 through 129 Processing helix chain 'W' and resid 2 through 29 Processing helix chain 'NA' and resid 102 through 129 Processing helix chain 'X' and resid 2 through 29 Processing helix chain 'OA' and resid 102 through 129 Processing helix chain 'Y' and resid 2 through 29 Processing helix chain 'PA' and resid 102 through 129 Processing helix chain 'Z' and resid 2 through 29 Processing helix chain 'QA' and resid 102 through 129 Processing helix chain 'a' and resid 2 through 29 Processing helix chain 'RA' and resid 102 through 129 removed outlier: 3.520A pdb=" N GLNRA 129 " --> pdb=" O ILERA 125 " (cutoff:3.500A) Processing helix chain 'b' and resid 2 through 29 Processing helix chain 'SA' and resid 102 through 129 Processing helix chain 'c' and resid 2 through 29 Processing helix chain 'TA' and resid 102 through 129 Processing helix chain 'd' and resid 2 through 29 Processing helix chain 'UA' and resid 102 through 129 Processing helix chain 'e' and resid 2 through 29 Processing helix chain 'VA' and resid 102 through 129 Processing helix chain 'f' and resid 2 through 29 Processing helix chain 'WA' and resid 102 through 129 Processing helix chain 'g' and resid 2 through 29 Processing helix chain 'XA' and resid 102 through 129 Processing helix chain 'h' and resid 2 through 29 Processing helix chain 'YA' and resid 102 through 129 Processing helix chain 'i' and resid 2 through 29 Processing helix chain 'ZA' and resid 102 through 129 Processing helix chain 'j' and resid 2 through 29 Processing helix chain 'aA' and resid 102 through 129 Processing helix chain 'k' and resid 2 through 29 Processing helix chain 'bA' and resid 102 through 129 Processing helix chain 'l' and resid 2 through 29 Processing helix chain 'cA' and resid 102 through 129 Processing helix chain 'm' and resid 2 through 29 Processing helix chain 'dA' and resid 102 through 129 Processing helix chain 'n' and resid 2 through 29 removed outlier: 3.641A pdb=" N GLN n 29 " --> pdb=" O ILE n 25 " (cutoff:3.500A) Processing helix chain 'eA' and resid 102 through 129 Processing helix chain 'o' and resid 2 through 29 Processing helix chain 'fA' and resid 102 through 129 Processing helix chain 'p' and resid 2 through 29 Processing helix chain 'gA' and resid 102 through 129 Processing helix chain 'q' and resid 2 through 29 Processing helix chain 'hA' and resid 102 through 129 Processing helix chain 'r' and resid 2 through 29 Processing helix chain 'iA' and resid 102 through 129 Processing helix chain 's' and resid 2 through 29 Processing helix chain 'jA' and resid 102 through 129 Processing helix chain 't' and resid 2 through 28 Processing helix chain 'kA' and resid 102 through 129 Processing helix chain 'u' and resid 2 through 29 Processing helix chain 'lA' and resid 102 through 129 Processing helix chain 'v' and resid 2 through 29 removed outlier: 3.613A pdb=" N GLN v 29 " --> pdb=" O ILE v 25 " (cutoff:3.500A) Processing helix chain 'mA' and resid 102 through 129 Processing helix chain 'w' and resid 2 through 29 Processing helix chain 'nA' and resid 102 through 129 Processing helix chain 'x' and resid 2 through 29 Processing helix chain 'oA' and resid 102 through 129 Processing helix chain 'y' and resid 2 through 29 Processing helix chain 'pA' and resid 102 through 129 Processing helix chain 'z' and resid 2 through 29 Processing helix chain 'qA' and resid 102 through 129 Processing helix chain '1' and resid 2 through 29 Processing helix chain 'rA' and resid 102 through 129 2540 hydrogen bonds defined for protein. 7620 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 7.93 Time building geometry restraints manager: 6.61 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.29: 4452 1.29 - 1.35: 3419 1.35 - 1.42: 1033 1.42 - 1.48: 3145 1.48 - 1.54: 11907 Bond restraints: 23956 Sorted by residual: bond pdb=" CG1 ILE h 25 " pdb=" CD1 ILE h 25 " ideal model delta sigma weight residual 1.513 1.462 0.051 3.90e-02 6.57e+02 1.69e+00 bond pdb=" CG1 ILE A 25 " pdb=" CD1 ILE A 25 " ideal model delta sigma weight residual 1.513 1.463 0.050 3.90e-02 6.57e+02 1.67e+00 bond pdb=" CG1 ILE E 25 " pdb=" CD1 ILE E 25 " ideal model delta sigma weight residual 1.513 1.463 0.050 3.90e-02 6.57e+02 1.62e+00 bond pdb=" CG1 ILE O 25 " pdb=" CD1 ILE O 25 " ideal model delta sigma weight residual 1.513 1.464 0.049 3.90e-02 6.57e+02 1.57e+00 bond pdb=" CG1 ILE G 25 " pdb=" CD1 ILE G 25 " ideal model delta sigma weight residual 1.513 1.466 0.047 3.90e-02 6.57e+02 1.48e+00 ... (remaining 23951 not shown) Histogram of bond angle deviations from ideal: 0.00 - 1.04: 29639 1.04 - 2.07: 1939 2.07 - 3.11: 362 3.11 - 4.14: 125 4.14 - 5.18: 53 Bond angle restraints: 32118 Sorted by residual: angle pdb=" C ILE X 25 " pdb=" CA ILE X 25 " pdb=" CB ILE X 25 " ideal model delta sigma weight residual 111.97 108.70 3.27 1.28e+00 6.10e-01 6.54e+00 angle pdb=" C ILE F 25 " pdb=" CA ILE F 25 " pdb=" CB ILE F 25 " ideal model delta sigma weight residual 111.97 108.79 3.18 1.28e+00 6.10e-01 6.17e+00 angle pdb=" C ILE W 25 " pdb=" CA ILE W 25 " pdb=" CB ILE W 25 " ideal model delta sigma weight residual 111.97 108.83 3.14 1.28e+00 6.10e-01 6.03e+00 angle pdb=" C ILE p 25 " pdb=" CA ILE p 25 " pdb=" CB ILE p 25 " ideal model delta sigma weight residual 111.97 109.13 2.84 1.28e+00 6.10e-01 4.93e+00 angle pdb=" C ILE H 25 " pdb=" CA ILE H 25 " pdb=" CB ILE H 25 " ideal model delta sigma weight residual 111.97 109.21 2.76 1.28e+00 6.10e-01 4.64e+00 ... (remaining 32113 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 15.62: 13110 15.62 - 31.24: 1605 31.24 - 46.86: 445 46.86 - 62.48: 36 62.48 - 78.10: 68 Dihedral angle restraints: 15264 sinusoidal: 6042 harmonic: 9222 Sorted by residual: dihedral pdb=" CB GLU k 6 " pdb=" CG GLU k 6 " pdb=" CD GLU k 6 " pdb=" OE1 GLU k 6 " ideal model delta sinusoidal sigma weight residual 0.00 78.10 -78.10 1 3.00e+01 1.11e-03 8.47e+00 dihedral pdb=" CB GLU D 6 " pdb=" CG GLU D 6 " pdb=" CD GLU D 6 " pdb=" OE1 GLU D 6 " ideal model delta sinusoidal sigma weight residual 0.00 77.97 -77.97 1 3.00e+01 1.11e-03 8.44e+00 dihedral pdb=" CB GLU Y 6 " pdb=" CG GLU Y 6 " pdb=" CD GLU Y 6 " pdb=" OE1 GLU Y 6 " ideal model delta sinusoidal sigma weight residual 0.00 77.74 -77.74 1 3.00e+01 1.11e-03 8.40e+00 ... (remaining 15261 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.042: 2938 0.042 - 0.085: 641 0.085 - 0.127: 237 0.127 - 0.170: 55 0.170 - 0.212: 51 Chirality restraints: 3922 Sorted by residual: chirality pdb=" CG LEU B 12 " pdb=" CB LEU B 12 " pdb=" CD1 LEU B 12 " pdb=" CD2 LEU B 12 " both_signs ideal model delta sigma weight residual False -2.59 -2.38 -0.21 2.00e-01 2.50e+01 1.12e+00 chirality pdb=" CG LEU B 19 " pdb=" CB LEU B 19 " pdb=" CD1 LEU B 19 " pdb=" CD2 LEU B 19 " both_signs ideal model delta sigma weight residual False -2.59 -2.39 -0.20 2.00e-01 2.50e+01 1.04e+00 chirality pdb=" CG LEU n 12 " pdb=" CB LEU n 12 " pdb=" CD1 LEU n 12 " pdb=" CD2 LEU n 12 " both_signs ideal model delta sigma weight residual False -2.59 -2.39 -0.20 2.00e-01 2.50e+01 1.02e+00 ... (remaining 3919 not shown) Planarity restraints: 4028 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ILEAA 125 " 0.007 2.00e-02 2.50e+03 1.30e-02 1.69e+00 pdb=" C ILEAA 125 " -0.022 2.00e-02 2.50e+03 pdb=" O ILEAA 125 " 0.008 2.00e-02 2.50e+03 pdb=" N LEUAA 126 " 0.008 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILEXA 125 " 0.006 2.00e-02 2.50e+03 1.24e-02 1.54e+00 pdb=" C ILEXA 125 " -0.021 2.00e-02 2.50e+03 pdb=" O ILEXA 125 " 0.008 2.00e-02 2.50e+03 pdb=" N LEUXA 126 " 0.007 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ILESA 125 " 0.006 2.00e-02 2.50e+03 1.22e-02 1.48e+00 pdb=" C ILESA 125 " -0.021 2.00e-02 2.50e+03 pdb=" O ILESA 125 " 0.008 2.00e-02 2.50e+03 pdb=" N LEUSA 126 " 0.007 2.00e-02 2.50e+03 ... (remaining 4025 not shown) Histogram of nonbonded interaction distances: 2.39 - 2.90: 7580 2.90 - 3.40: 25771 3.40 - 3.90: 38370 3.90 - 4.40: 43504 4.40 - 4.90: 66795 Nonbonded interactions: 182020 Sorted by model distance: nonbonded pdb=" O GLN B 29 " pdb=" N GLN X 1 " model vdw 2.395 3.120 nonbonded pdb=" O GLN R 29 " pdb=" N GLN n 1 " model vdw 2.404 3.120 nonbonded pdb=" N GLN Y 1 " pdb=" O GLN u 29 " model vdw 2.404 3.120 nonbonded pdb=" N GLN a 1 " pdb=" O GLN w 29 " model vdw 2.407 3.120 nonbonded pdb=" O GLN A 29 " pdb=" N GLN V 1 " model vdw 2.409 3.120 ... (remaining 182015 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Time spend for trying shortcut: 0.00 Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'AA' selection = chain 'B' selection = chain 'BA' selection = chain 'C' selection = chain 'CA' selection = chain 'D' selection = chain 'DA' selection = chain 'E' selection = chain 'EA' selection = chain 'F' selection = chain 'FA' selection = chain 'G' selection = chain 'GA' selection = chain 'H' selection = chain 'HA' selection = chain 'I' selection = chain 'IA' selection = chain 'J' selection = chain 'JA' selection = chain 'K' selection = chain 'KA' selection = chain 'L' selection = chain 'LA' selection = chain 'M' selection = chain 'MA' selection = chain 'N' selection = chain 'NA' selection = chain 'O' selection = chain 'OA' selection = chain 'P' selection = chain 'PA' selection = chain 'Q' selection = chain 'QA' selection = chain 'R' selection = chain 'RA' selection = chain 'S' selection = chain 'SA' selection = chain 'T' selection = chain 'TA' selection = chain 'U' selection = chain 'UA' selection = chain 'V' selection = chain 'VA' selection = chain 'W' selection = chain 'WA' selection = chain 'X' selection = chain 'XA' selection = chain 'Y' selection = chain 'YA' selection = chain 'Z' selection = chain 'ZA' selection = chain 'a' selection = chain 'aA' selection = chain 'b' selection = chain 'bA' selection = chain 'c' selection = chain 'cA' selection = chain 'd' selection = chain 'dA' selection = chain 'e' selection = chain 'eA' selection = chain 'f' selection = chain 'fA' selection = chain 'g' selection = chain 'gA' selection = chain 'h' selection = chain 'hA' selection = chain 'i' selection = chain 'iA' selection = chain 'j' selection = chain 'jA' selection = chain 'k' selection = chain 'kA' selection = chain 'l' selection = chain 'lA' selection = chain 'm' selection = chain 'mA' selection = chain 'n' selection = chain 'nA' selection = chain 'o' selection = chain 'oA' selection = chain 'p' selection = chain 'pA' selection = chain 'q' selection = chain 'qA' selection = chain 'r' selection = chain 'rA' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.460 Set stop_for_unknowns flag: 0.000 Assert model is a single copy model: 0.000 Assert all atoms have isotropic ADPs: 0.000 Construct map_model_manager: 0.020 Extract box with map and model: 0.770 Check model and map are aligned: 0.160 Set scattering table: 0.200 Process input model: 50.290 Find NCS groups from input model: 1.160 Set up NCS constraints: 0.350 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.000 Load rotamer database and sin/cos tables:2.510 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 57.920 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8605 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.005 0.051 23956 Z= 0.324 Angle : 0.653 5.180 32118 Z= 0.368 Chirality : 0.047 0.212 3922 Planarity : 0.004 0.013 4028 Dihedral : 15.478 78.099 9116 Min Nonbonded Distance : 2.395 Molprobity Statistics. All-atom Clashscore : 2.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 8.76 % Favored : 91.24 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: -1.08 (0.11), residues: 2862 helix: -0.52 (0.07), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HISYA 122 TYR 0.009 0.001 TYR z 15 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1721 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1721 time to evaluate : 2.764 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 1 GLN cc_start: 0.9310 (mt0) cc_final: 0.9035 (tt0) REVERT: A 6 GLU cc_start: 0.9306 (tp30) cc_final: 0.8797 (tp30) REVERT: A 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.9167 (mm-30) REVERT: A 13 LYS cc_start: 0.9732 (mttt) cc_final: 0.9472 (mtpp) REVERT: A 24 GLU cc_start: 0.9256 (tm-30) cc_final: 0.8992 (tm-30) REVERT: A 27 LYS cc_start: 0.8902 (tttt) cc_final: 0.8529 (ptmm) REVERT: 0 103 LYS cc_start: 0.9233 (mttt) cc_final: 0.8281 (mtpp) REVERT: 0 117 LYS cc_start: 0.9717 (mttt) cc_final: 0.9374 (mmmm) REVERT: 0 120 GLU cc_start: 0.9561 (mt-10) cc_final: 0.9018 (mt-10) REVERT: B 6 GLU cc_start: 0.9367 (tp30) cc_final: 0.8460 (tp30) REVERT: B 10 GLU cc_start: 0.9637 (mm-30) cc_final: 0.8942 (mm-30) REVERT: B 13 LYS cc_start: 0.9705 (mttt) cc_final: 0.9493 (mtpp) REVERT: B 24 GLU cc_start: 0.9408 (tm-30) cc_final: 0.8580 (tm-30) REVERT: B 27 LYS cc_start: 0.9051 (tttt) cc_final: 0.8631 (ptmm) REVERT: 2 113 LYS cc_start: 0.9561 (mttt) cc_final: 0.9345 (mtpp) REVERT: 2 117 LYS cc_start: 0.9726 (mttt) cc_final: 0.9303 (mmmm) REVERT: 2 120 GLU cc_start: 0.9548 (mt-10) cc_final: 0.9158 (pt0) REVERT: C 6 GLU cc_start: 0.9280 (tp30) cc_final: 0.8490 (tp30) REVERT: C 10 GLU cc_start: 0.9640 (mm-30) cc_final: 0.9037 (mm-30) REVERT: C 13 LYS cc_start: 0.9730 (mttt) cc_final: 0.9509 (ttmm) REVERT: C 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8830 (tm-30) REVERT: C 27 LYS cc_start: 0.9155 (tttt) cc_final: 0.8938 (ptmm) REVERT: 3 119 LEU cc_start: 0.9470 (mt) cc_final: 0.9225 (mt) REVERT: 3 120 GLU cc_start: 0.9527 (mt-10) cc_final: 0.9235 (tp30) REVERT: D 6 GLU cc_start: 0.9257 (tp30) cc_final: 0.8936 (tp30) REVERT: D 24 GLU cc_start: 0.9400 (tm-30) cc_final: 0.8662 (tm-30) REVERT: D 27 LYS cc_start: 0.9123 (tttt) cc_final: 0.8791 (ptmm) REVERT: 4 119 LEU cc_start: 0.9497 (mt) cc_final: 0.8977 (mt) REVERT: 4 120 GLU cc_start: 0.9582 (mt-10) cc_final: 0.9301 (tp30) REVERT: E 6 GLU cc_start: 0.9338 (tp30) cc_final: 0.8885 (tp30) REVERT: E 8 ASP cc_start: 0.9522 (m-30) cc_final: 0.9280 (m-30) REVERT: E 24 GLU cc_start: 0.9276 (tm-30) cc_final: 0.8582 (tm-30) REVERT: E 27 LYS cc_start: 0.9185 (tttt) cc_final: 0.8906 (ptmm) REVERT: 5 103 LYS cc_start: 0.9170 (mttt) cc_final: 0.8907 (mtmm) REVERT: 5 117 LYS cc_start: 0.9737 (mttt) cc_final: 0.9233 (mmmm) REVERT: 5 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9289 (mt) REVERT: 5 120 GLU cc_start: 0.9537 (mt-10) cc_final: 0.9031 (pt0) REVERT: 5 124 GLU cc_start: 0.9158 (pp20) cc_final: 0.8528 (pp20) REVERT: 5 127 LYS cc_start: 0.9530 (tppp) cc_final: 0.9283 (tppp) REVERT: F 6 GLU cc_start: 0.9335 (tp30) cc_final: 0.8604 (tp30) REVERT: F 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.9080 (mm-30) REVERT: F 13 LYS cc_start: 0.9704 (mttt) cc_final: 0.9494 (ttmm) REVERT: F 24 GLU cc_start: 0.9282 (tm-30) cc_final: 0.8625 (tm-30) REVERT: F 27 LYS cc_start: 0.9144 (tttt) cc_final: 0.8826 (ptmm) REVERT: 6 110 GLU cc_start: 0.9458 (mt-10) cc_final: 0.9242 (tp30) REVERT: 6 113 LYS cc_start: 0.9617 (mttt) cc_final: 0.9387 (mtpp) REVERT: 6 117 LYS cc_start: 0.9737 (mttt) cc_final: 0.9481 (mmmm) REVERT: 6 120 GLU cc_start: 0.9545 (mt-10) cc_final: 0.9037 (mt-10) REVERT: 6 124 GLU cc_start: 0.9041 (pp20) cc_final: 0.8816 (pp20) REVERT: 6 125 ILE cc_start: 0.9715 (tp) cc_final: 0.9400 (pt) REVERT: G 6 GLU cc_start: 0.9288 (tp30) cc_final: 0.8802 (tp30) REVERT: G 10 GLU cc_start: 0.9659 (mm-30) cc_final: 0.9249 (mm-30) REVERT: G 13 LYS cc_start: 0.9729 (mttt) cc_final: 0.9455 (mtpp) REVERT: G 24 GLU cc_start: 0.9222 (tm-30) cc_final: 0.8401 (tm-30) REVERT: G 27 LYS cc_start: 0.9143 (tttt) cc_final: 0.8834 (ptmm) REVERT: 7 110 GLU cc_start: 0.9374 (mt-10) cc_final: 0.9151 (tp30) REVERT: 7 118 ILE cc_start: 0.9397 (mt) cc_final: 0.9184 (mm) REVERT: 7 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9296 (mt) REVERT: 7 120 GLU cc_start: 0.9526 (mt-10) cc_final: 0.9134 (tp30) REVERT: H 10 GLU cc_start: 0.9654 (mm-30) cc_final: 0.8821 (mm-30) REVERT: H 13 LYS cc_start: 0.9768 (mttt) cc_final: 0.9247 (mtmm) REVERT: H 27 LYS cc_start: 0.9156 (tttt) cc_final: 0.8886 (ptmm) REVERT: 8 110 GLU cc_start: 0.9463 (mt-10) cc_final: 0.9260 (tp30) REVERT: 8 120 GLU cc_start: 0.9509 (mt-10) cc_final: 0.9259 (tp30) REVERT: I 1 GLN cc_start: 0.9199 (mt0) cc_final: 0.8956 (tt0) REVERT: I 6 GLU cc_start: 0.9338 (tp30) cc_final: 0.8418 (tp30) REVERT: I 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9000 (mm-30) REVERT: I 13 LYS cc_start: 0.9721 (mttt) cc_final: 0.9374 (mtpp) REVERT: 9 117 LYS cc_start: 0.9694 (mttt) cc_final: 0.9424 (mmmm) REVERT: 9 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9165 (mt) REVERT: 9 120 GLU cc_start: 0.9425 (mt-10) cc_final: 0.8793 (mt-10) REVERT: J 1 GLN cc_start: 0.9295 (mt0) cc_final: 0.9056 (tt0) REVERT: J 6 GLU cc_start: 0.9253 (tp30) cc_final: 0.8739 (tp30) REVERT: J 10 GLU cc_start: 0.9650 (mm-30) cc_final: 0.9356 (mm-30) REVERT: J 27 LYS cc_start: 0.9157 (tttt) cc_final: 0.8922 (ptmm) REVERT: AA 103 LYS cc_start: 0.9213 (mttt) cc_final: 0.8159 (mtpp) REVERT: AA 113 LYS cc_start: 0.9562 (mttt) cc_final: 0.9348 (mtpp) REVERT: AA 120 GLU cc_start: 0.9428 (mt-10) cc_final: 0.9151 (tp30) REVERT: K 6 GLU cc_start: 0.9320 (tp30) cc_final: 0.8131 (tp30) REVERT: K 10 GLU cc_start: 0.9605 (mm-30) cc_final: 0.8832 (mm-30) REVERT: K 27 LYS cc_start: 0.9031 (tttt) cc_final: 0.8741 (ptmm) REVERT: BA 120 GLU cc_start: 0.9535 (mt-10) cc_final: 0.9254 (tp30) REVERT: L 6 GLU cc_start: 0.9348 (tp30) cc_final: 0.8738 (tp30) REVERT: L 10 GLU cc_start: 0.9597 (mm-30) cc_final: 0.9264 (mm-30) REVERT: L 13 LYS cc_start: 0.9731 (mttt) cc_final: 0.9504 (ttmm) REVERT: L 27 LYS cc_start: 0.9166 (tttt) cc_final: 0.8861 (ptmm) REVERT: CA 103 LYS cc_start: 0.9180 (mttt) cc_final: 0.8847 (mtmm) REVERT: CA 117 LYS cc_start: 0.9756 (mttt) cc_final: 0.9416 (mmmm) REVERT: CA 120 GLU cc_start: 0.9581 (mt-10) cc_final: 0.9052 (mp0) REVERT: CA 125 ILE cc_start: 0.9699 (tp) cc_final: 0.9492 (tp) REVERT: CA 129 GLN cc_start: 0.8880 (mt0) cc_final: 0.8538 (mt0) REVERT: M 6 GLU cc_start: 0.9314 (tp30) cc_final: 0.8512 (tp30) REVERT: M 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.8985 (mm-30) REVERT: M 13 LYS cc_start: 0.9691 (mttt) cc_final: 0.9389 (mtpp) REVERT: M 15 TYR cc_start: 0.9578 (t80) cc_final: 0.9228 (t80) REVERT: M 24 GLU cc_start: 0.9368 (tm-30) cc_final: 0.8876 (tm-30) REVERT: M 27 LYS cc_start: 0.9127 (tttt) cc_final: 0.8854 (ptmm) REVERT: DA 110 GLU cc_start: 0.9501 (mt-10) cc_final: 0.9235 (tp30) REVERT: DA 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9327 (mt) REVERT: DA 127 LYS cc_start: 0.9531 (tppp) cc_final: 0.9328 (tppp) REVERT: N 6 GLU cc_start: 0.9386 (tp30) cc_final: 0.8826 (tp30) REVERT: N 10 GLU cc_start: 0.9635 (mm-30) cc_final: 0.9190 (mm-30) REVERT: N 15 TYR cc_start: 0.9630 (t80) cc_final: 0.9383 (t80) REVERT: N 24 GLU cc_start: 0.9158 (tm-30) cc_final: 0.8621 (tm-30) REVERT: N 27 LYS cc_start: 0.9182 (tttt) cc_final: 0.8867 (ptmm) REVERT: EA 113 LYS cc_start: 0.9598 (mttt) cc_final: 0.9216 (mtpp) REVERT: EA 117 LYS cc_start: 0.9734 (mttt) cc_final: 0.9292 (mmmm) REVERT: EA 120 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9142 (pt0) REVERT: EA 127 LYS cc_start: 0.9613 (tppp) cc_final: 0.9396 (tppp) REVERT: O 6 GLU cc_start: 0.9386 (tp30) cc_final: 0.8660 (tp30) REVERT: O 10 GLU cc_start: 0.9658 (mm-30) cc_final: 0.8988 (mm-30) REVERT: O 13 LYS cc_start: 0.9672 (mttt) cc_final: 0.9357 (mtpp) REVERT: O 24 GLU cc_start: 0.9333 (tm-30) cc_final: 0.8501 (tm-30) REVERT: O 27 LYS cc_start: 0.9138 (tttt) cc_final: 0.8886 (ptmm) REVERT: FA 103 LYS cc_start: 0.9202 (mttt) cc_final: 0.8873 (mtmm) REVERT: FA 118 ILE cc_start: 0.9386 (mt) cc_final: 0.9162 (mm) REVERT: FA 120 GLU cc_start: 0.9577 (mt-10) cc_final: 0.9317 (tp30) REVERT: FA 127 LYS cc_start: 0.9550 (tppp) cc_final: 0.9349 (tppp) REVERT: P 13 LYS cc_start: 0.9746 (mttt) cc_final: 0.9495 (ttmm) REVERT: P 24 GLU cc_start: 0.9311 (tm-30) cc_final: 0.8857 (tm-30) REVERT: P 27 LYS cc_start: 0.9185 (tttt) cc_final: 0.8921 (ptmm) REVERT: GA 103 LYS cc_start: 0.9187 (mttt) cc_final: 0.8911 (mtmm) REVERT: GA 117 LYS cc_start: 0.9723 (mttt) cc_final: 0.9461 (mmmm) REVERT: GA 120 GLU cc_start: 0.9492 (mt-10) cc_final: 0.8896 (mt-10) REVERT: Q 6 GLU cc_start: 0.9280 (tp30) cc_final: 0.8553 (tp30) REVERT: Q 10 GLU cc_start: 0.9573 (mm-30) cc_final: 0.9059 (mm-30) REVERT: Q 13 LYS cc_start: 0.9732 (mttt) cc_final: 0.9498 (mtpp) REVERT: Q 24 GLU cc_start: 0.9329 (tm-30) cc_final: 0.8478 (tm-30) REVERT: Q 27 LYS cc_start: 0.9077 (tttt) cc_final: 0.8726 (ptmm) REVERT: HA 120 GLU cc_start: 0.9578 (mt-10) cc_final: 0.9298 (tp30) REVERT: HA 126 LEU cc_start: 0.8936 (mp) cc_final: 0.8579 (mp) REVERT: R 6 GLU cc_start: 0.9241 (tp30) cc_final: 0.8350 (tp30) REVERT: R 10 GLU cc_start: 0.9641 (mm-30) cc_final: 0.8957 (mm-30) REVERT: R 24 GLU cc_start: 0.9360 (tm-30) cc_final: 0.8904 (tm-30) REVERT: R 27 LYS cc_start: 0.9091 (tttt) cc_final: 0.8842 (ptmm) REVERT: IA 117 LYS cc_start: 0.9777 (mttt) cc_final: 0.9401 (mmmm) REVERT: IA 120 GLU cc_start: 0.9580 (mt-10) cc_final: 0.9114 (pt0) REVERT: S 6 GLU cc_start: 0.9268 (tp30) cc_final: 0.8628 (tp30) REVERT: S 10 GLU cc_start: 0.9600 (mm-30) cc_final: 0.9106 (mm-30) REVERT: S 13 LYS cc_start: 0.9734 (mttt) cc_final: 0.9423 (mtpp) REVERT: JA 113 LYS cc_start: 0.9544 (mttt) cc_final: 0.9340 (mtpp) REVERT: JA 120 GLU cc_start: 0.9556 (mt-10) cc_final: 0.9082 (tp30) REVERT: JA 124 GLU cc_start: 0.9146 (pp20) cc_final: 0.8403 (pp20) REVERT: JA 127 LYS cc_start: 0.9556 (tppp) cc_final: 0.9341 (tppp) REVERT: T 1 GLN cc_start: 0.9393 (mt0) cc_final: 0.9038 (tt0) REVERT: T 6 GLU cc_start: 0.9237 (tp30) cc_final: 0.8856 (tp30) REVERT: T 27 LYS cc_start: 0.9276 (tttt) cc_final: 0.8813 (ptmm) REVERT: KA 117 LYS cc_start: 0.9748 (mttt) cc_final: 0.9424 (mmmm) REVERT: KA 120 GLU cc_start: 0.9517 (mt-10) cc_final: 0.9134 (mt-10) REVERT: U 6 GLU cc_start: 0.9282 (tp30) cc_final: 0.8267 (tp30) REVERT: U 10 GLU cc_start: 0.9663 (mm-30) cc_final: 0.9109 (mm-30) REVERT: U 19 LEU cc_start: 0.9506 (mm) cc_final: 0.9144 (mm) REVERT: U 24 GLU cc_start: 0.9341 (tm-30) cc_final: 0.8914 (tm-30) REVERT: LA 120 GLU cc_start: 0.9511 (mt-10) cc_final: 0.9085 (tp30) REVERT: V 6 GLU cc_start: 0.9347 (tp30) cc_final: 0.8730 (tp30) REVERT: V 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9216 (mm-30) REVERT: V 13 LYS cc_start: 0.9720 (mttt) cc_final: 0.9424 (mtpp) REVERT: V 24 GLU cc_start: 0.9213 (tm-30) cc_final: 0.8646 (tm-30) REVERT: V 27 LYS cc_start: 0.9230 (tttt) cc_final: 0.8862 (ptmm) REVERT: MA 113 LYS cc_start: 0.9586 (mttt) cc_final: 0.9257 (mmmm) REVERT: MA 120 GLU cc_start: 0.9564 (mt-10) cc_final: 0.9353 (mt-10) REVERT: MA 127 LYS cc_start: 0.9588 (tppp) cc_final: 0.9349 (tppt) REVERT: W 6 GLU cc_start: 0.9300 (tp30) cc_final: 0.8721 (tp30) REVERT: W 10 GLU cc_start: 0.9679 (mm-30) cc_final: 0.9235 (mm-30) REVERT: W 13 LYS cc_start: 0.9720 (mttt) cc_final: 0.9454 (mtpt) REVERT: W 24 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8777 (tm-30) REVERT: W 27 LYS cc_start: 0.9184 (tttt) cc_final: 0.8948 (ptmm) REVERT: NA 113 LYS cc_start: 0.9557 (mttt) cc_final: 0.9316 (mtpp) REVERT: NA 117 LYS cc_start: 0.9750 (mttt) cc_final: 0.9339 (mmmm) REVERT: NA 120 GLU cc_start: 0.9539 (mt-10) cc_final: 0.9128 (pt0) REVERT: NA 127 LYS cc_start: 0.9575 (tppp) cc_final: 0.9364 (tppp) REVERT: X 6 GLU cc_start: 0.9360 (tp30) cc_final: 0.8729 (tp30) REVERT: X 10 GLU cc_start: 0.9662 (mm-30) cc_final: 0.8972 (mm-30) REVERT: X 24 GLU cc_start: 0.9315 (tm-30) cc_final: 0.8725 (tm-30) REVERT: X 27 LYS cc_start: 0.9063 (tttt) cc_final: 0.8736 (ptmm) REVERT: OA 103 LYS cc_start: 0.9173 (mttt) cc_final: 0.8109 (mtmm) REVERT: OA 113 LYS cc_start: 0.9593 (mttt) cc_final: 0.9340 (mtpp) REVERT: OA 124 GLU cc_start: 0.9108 (pp20) cc_final: 0.8256 (pp20) REVERT: OA 125 ILE cc_start: 0.9669 (tp) cc_final: 0.9428 (mm) REVERT: Y 6 GLU cc_start: 0.9333 (tp30) cc_final: 0.8672 (tp30) REVERT: Y 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9158 (mm-30) REVERT: Y 13 LYS cc_start: 0.9714 (mttt) cc_final: 0.9437 (mtpp) REVERT: Y 24 GLU cc_start: 0.9366 (tm-30) cc_final: 0.8548 (tm-30) REVERT: Y 27 LYS cc_start: 0.9131 (tttt) cc_final: 0.8788 (ptmm) REVERT: PA 124 GLU cc_start: 0.9132 (pp20) cc_final: 0.8840 (pp20) REVERT: PA 127 LYS cc_start: 0.9574 (tppp) cc_final: 0.9346 (tppp) REVERT: Z 6 GLU cc_start: 0.9307 (tp30) cc_final: 0.8510 (tp30) REVERT: Z 8 ASP cc_start: 0.9488 (m-30) cc_final: 0.9280 (m-30) REVERT: Z 10 GLU cc_start: 0.9667 (mm-30) cc_final: 0.9149 (mm-30) REVERT: Z 13 LYS cc_start: 0.9714 (mttt) cc_final: 0.9405 (mtpp) REVERT: Z 24 GLU cc_start: 0.9257 (tm-30) cc_final: 0.8694 (tm-30) REVERT: Z 27 LYS cc_start: 0.9199 (tttt) cc_final: 0.8975 (ptmm) REVERT: QA 120 GLU cc_start: 0.9504 (mt-10) cc_final: 0.9172 (tp30) REVERT: a 6 GLU cc_start: 0.9393 (tp30) cc_final: 0.8446 (tp30) REVERT: a 10 GLU cc_start: 0.9689 (mm-30) cc_final: 0.8823 (mm-30) REVERT: a 13 LYS cc_start: 0.9768 (mttt) cc_final: 0.9506 (mtpp) REVERT: a 24 GLU cc_start: 0.9324 (tm-30) cc_final: 0.8417 (tm-30) REVERT: RA 117 LYS cc_start: 0.9747 (mttt) cc_final: 0.9423 (mmmm) REVERT: RA 120 GLU cc_start: 0.9521 (mt-10) cc_final: 0.9048 (mt-10) REVERT: RA 127 LYS cc_start: 0.9513 (tppp) cc_final: 0.9264 (tppp) REVERT: b 6 GLU cc_start: 0.9339 (tp30) cc_final: 0.8470 (tp30) REVERT: b 10 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9006 (mm-30) REVERT: b 27 LYS cc_start: 0.9223 (tttt) cc_final: 0.8914 (ttpt) REVERT: SA 110 GLU cc_start: 0.9438 (mt-10) cc_final: 0.9221 (tp30) REVERT: SA 120 GLU cc_start: 0.9491 (mt-10) cc_final: 0.9140 (tp30) REVERT: SA 125 ILE cc_start: 0.9609 (mm) cc_final: 0.9351 (pt) REVERT: c 6 GLU cc_start: 0.9243 (tp30) cc_final: 0.8601 (tp30) REVERT: c 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9178 (mm-30) REVERT: c 13 LYS cc_start: 0.9683 (mttt) cc_final: 0.9402 (mtpp) REVERT: c 24 GLU cc_start: 0.9367 (tm-30) cc_final: 0.8552 (tm-30) REVERT: c 27 LYS cc_start: 0.9204 (tttt) cc_final: 0.8826 (ptmm) REVERT: TA 120 GLU cc_start: 0.9595 (mt-10) cc_final: 0.9145 (tp30) REVERT: d 6 GLU cc_start: 0.9340 (tp30) cc_final: 0.8355 (tp30) REVERT: d 10 GLU cc_start: 0.9661 (mm-30) cc_final: 0.9072 (mm-30) REVERT: d 13 LYS cc_start: 0.9744 (mttt) cc_final: 0.9425 (mtpp) REVERT: UA 120 GLU cc_start: 0.9551 (mt-10) cc_final: 0.9316 (tp30) REVERT: UA 127 LYS cc_start: 0.9499 (tppp) cc_final: 0.9170 (tppt) REVERT: e 10 GLU cc_start: 0.9671 (mm-30) cc_final: 0.9324 (mm-30) REVERT: e 13 LYS cc_start: 0.9774 (mttt) cc_final: 0.9483 (ttmm) REVERT: VA 113 LYS cc_start: 0.9576 (mttt) cc_final: 0.9355 (mtpp) REVERT: VA 117 LYS cc_start: 0.9758 (mttt) cc_final: 0.9389 (mmmm) REVERT: VA 119 LEU cc_start: 0.9552 (mt) cc_final: 0.9317 (mt) REVERT: VA 120 GLU cc_start: 0.9563 (mt-10) cc_final: 0.9059 (pt0) REVERT: f 6 GLU cc_start: 0.9386 (tp30) cc_final: 0.8667 (tp30) REVERT: f 10 GLU cc_start: 0.9646 (mm-30) cc_final: 0.9037 (mm-30) REVERT: f 24 GLU cc_start: 0.9094 (tm-30) cc_final: 0.8651 (tm-30) REVERT: f 27 LYS cc_start: 0.9222 (tttt) cc_final: 0.8821 (ptmm) REVERT: WA 110 GLU cc_start: 0.9434 (mt-10) cc_final: 0.9234 (tp30) REVERT: WA 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9186 (mt) REVERT: WA 120 GLU cc_start: 0.9517 (mt-10) cc_final: 0.9105 (tp30) REVERT: WA 127 LYS cc_start: 0.9539 (tppp) cc_final: 0.9284 (tppp) REVERT: g 6 GLU cc_start: 0.9352 (tp30) cc_final: 0.8550 (mm-30) REVERT: g 10 GLU cc_start: 0.9650 (mm-30) cc_final: 0.8918 (mm-30) REVERT: g 27 LYS cc_start: 0.9127 (tttt) cc_final: 0.8904 (ptmm) REVERT: XA 120 GLU cc_start: 0.9547 (mt-10) cc_final: 0.9259 (mt-10) REVERT: XA 124 GLU cc_start: 0.9516 (mm-30) cc_final: 0.9272 (mm-30) REVERT: XA 127 LYS cc_start: 0.9496 (tppp) cc_final: 0.9259 (tppp) REVERT: h 6 GLU cc_start: 0.9225 (tp30) cc_final: 0.8814 (tp30) REVERT: h 13 LYS cc_start: 0.9709 (mttt) cc_final: 0.9441 (mtpp) REVERT: h 15 TYR cc_start: 0.9530 (t80) cc_final: 0.9313 (t80) REVERT: h 24 GLU cc_start: 0.9184 (tm-30) cc_final: 0.8624 (tm-30) REVERT: h 27 LYS cc_start: 0.9202 (tttt) cc_final: 0.8808 (ptmm) REVERT: YA 103 LYS cc_start: 0.9282 (mttt) cc_final: 0.8309 (mtpp) REVERT: YA 117 LYS cc_start: 0.9727 (mttt) cc_final: 0.9415 (mmmm) REVERT: YA 120 GLU cc_start: 0.9526 (mt-10) cc_final: 0.8945 (pt0) REVERT: YA 124 GLU cc_start: 0.9545 (mm-30) cc_final: 0.9221 (mm-30) REVERT: YA 125 ILE cc_start: 0.9607 (mm) cc_final: 0.9367 (mm) REVERT: i 10 GLU cc_start: 0.9655 (mm-30) cc_final: 0.9227 (mm-30) REVERT: i 13 LYS cc_start: 0.9739 (mttt) cc_final: 0.9538 (ttmm) REVERT: i 27 LYS cc_start: 0.9090 (tttt) cc_final: 0.8704 (ptmm) REVERT: ZA 103 LYS cc_start: 0.9226 (mttt) cc_final: 0.8975 (mtpp) REVERT: ZA 113 LYS cc_start: 0.9543 (mttt) cc_final: 0.9328 (mtpp) REVERT: ZA 120 GLU cc_start: 0.9526 (mt-10) cc_final: 0.8807 (tp30) REVERT: ZA 124 GLU cc_start: 0.9536 (mm-30) cc_final: 0.8408 (mm-30) REVERT: j 6 GLU cc_start: 0.9189 (tp30) cc_final: 0.8270 (tp30) REVERT: j 10 GLU cc_start: 0.9603 (mm-30) cc_final: 0.9022 (mm-30) REVERT: j 24 GLU cc_start: 0.9307 (tm-30) cc_final: 0.8912 (tm-30) REVERT: j 27 LYS cc_start: 0.9239 (tttt) cc_final: 0.8976 (ptmm) REVERT: aA 103 LYS cc_start: 0.9255 (mttt) cc_final: 0.8295 (mtpp) REVERT: aA 120 GLU cc_start: 0.9579 (mt-10) cc_final: 0.9268 (tp30) REVERT: k 6 GLU cc_start: 0.9375 (tp30) cc_final: 0.8662 (tp30) REVERT: k 10 GLU cc_start: 0.9652 (mm-30) cc_final: 0.9188 (mm-30) REVERT: k 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8573 (tm-30) REVERT: bA 119 LEU cc_start: 0.9542 (mt) cc_final: 0.9315 (mt) REVERT: bA 120 GLU cc_start: 0.9482 (mt-10) cc_final: 0.9199 (tp30) REVERT: l 6 GLU cc_start: 0.9321 (tp30) cc_final: 0.8481 (tp30) REVERT: l 10 GLU cc_start: 0.9656 (mm-30) cc_final: 0.9045 (mm-30) REVERT: l 24 GLU cc_start: 0.9581 (tp30) cc_final: 0.9222 (mm-30) REVERT: l 27 LYS cc_start: 0.9225 (tttt) cc_final: 0.8798 (ptmm) REVERT: cA 113 LYS cc_start: 0.9550 (mttt) cc_final: 0.9338 (mtpp) REVERT: cA 117 LYS cc_start: 0.9772 (mttt) cc_final: 0.9311 (mmmm) REVERT: cA 119 LEU cc_start: 0.9456 (mt) cc_final: 0.9140 (mt) REVERT: cA 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9077 (pt0) REVERT: m 6 GLU cc_start: 0.9355 (tp30) cc_final: 0.8686 (tp30) REVERT: m 8 ASP cc_start: 0.9544 (m-30) cc_final: 0.9267 (m-30) REVERT: m 10 GLU cc_start: 0.9637 (mm-30) cc_final: 0.9212 (mm-30) REVERT: m 17 LYS cc_start: 0.9645 (mttt) cc_final: 0.9432 (mmmm) REVERT: m 24 GLU cc_start: 0.9336 (tm-30) cc_final: 0.8960 (tm-30) REVERT: m 27 LYS cc_start: 0.9247 (tttt) cc_final: 0.8905 (ptmm) REVERT: dA 113 LYS cc_start: 0.9555 (mttt) cc_final: 0.9253 (mtpp) REVERT: dA 117 LYS cc_start: 0.9769 (mttt) cc_final: 0.9461 (mmmm) REVERT: dA 120 GLU cc_start: 0.9544 (mt-10) cc_final: 0.9072 (mt-10) REVERT: dA 127 LYS cc_start: 0.9554 (tppp) cc_final: 0.9350 (tppp) REVERT: n 1 GLN cc_start: 0.9102 (mt0) cc_final: 0.8830 (tt0) REVERT: n 6 GLU cc_start: 0.9276 (tp30) cc_final: 0.8769 (tp30) REVERT: n 24 GLU cc_start: 0.9325 (tm-30) cc_final: 0.8439 (tm-30) REVERT: n 27 LYS cc_start: 0.9281 (tttt) cc_final: 0.8941 (ptmm) REVERT: eA 120 GLU cc_start: 0.9574 (mt-10) cc_final: 0.9151 (tp30) REVERT: o 6 GLU cc_start: 0.9398 (tp30) cc_final: 0.8851 (tp30) REVERT: o 10 GLU cc_start: 0.9643 (mm-30) cc_final: 0.9241 (mm-30) REVERT: o 13 LYS cc_start: 0.9732 (mttt) cc_final: 0.9465 (mtpp) REVERT: o 24 GLU cc_start: 0.9485 (tm-30) cc_final: 0.8869 (tm-30) REVERT: o 27 LYS cc_start: 0.9048 (tttt) cc_final: 0.8788 (ptmm) REVERT: fA 103 LYS cc_start: 0.9129 (mttt) cc_final: 0.8919 (mtmm) REVERT: fA 117 LYS cc_start: 0.9731 (mttt) cc_final: 0.9420 (mmmm) REVERT: fA 120 GLU cc_start: 0.9591 (mt-10) cc_final: 0.9138 (mt-10) REVERT: p 1 GLN cc_start: 0.9301 (mt0) cc_final: 0.9099 (tt0) REVERT: p 6 GLU cc_start: 0.9287 (tp30) cc_final: 0.8878 (tp30) REVERT: p 24 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8741 (tm-30) REVERT: p 27 LYS cc_start: 0.9273 (tttt) cc_final: 0.8955 (ptmm) REVERT: gA 103 LYS cc_start: 0.9095 (mttt) cc_final: 0.8829 (mtmm) REVERT: gA 119 LEU cc_start: 0.9469 (mt) cc_final: 0.9192 (mt) REVERT: gA 120 GLU cc_start: 0.9593 (mt-10) cc_final: 0.8834 (mt-10) REVERT: gA 127 LYS cc_start: 0.9465 (tppp) cc_final: 0.9244 (tppp) REVERT: q 6 GLU cc_start: 0.9228 (tp30) cc_final: 0.8858 (tp30) REVERT: q 24 GLU cc_start: 0.9314 (tm-30) cc_final: 0.8644 (tm-30) REVERT: q 27 LYS cc_start: 0.9195 (tttt) cc_final: 0.8842 (ptmm) REVERT: hA 117 LYS cc_start: 0.9705 (mttt) cc_final: 0.9341 (mmmm) REVERT: hA 120 GLU cc_start: 0.9492 (mt-10) cc_final: 0.8954 (pt0) REVERT: hA 124 GLU cc_start: 0.9155 (pp20) cc_final: 0.8488 (pp20) REVERT: r 1 GLN cc_start: 0.9268 (mt0) cc_final: 0.8979 (tt0) REVERT: r 6 GLU cc_start: 0.9280 (tp30) cc_final: 0.8581 (tp30) REVERT: r 10 GLU cc_start: 0.9669 (mm-30) cc_final: 0.9215 (mm-30) REVERT: r 13 LYS cc_start: 0.9660 (mttt) cc_final: 0.9332 (mtpp) REVERT: r 27 LYS cc_start: 0.9332 (tttt) cc_final: 0.9042 (ptmm) REVERT: iA 103 LYS cc_start: 0.9188 (mttt) cc_final: 0.8979 (mtmm) REVERT: iA 117 LYS cc_start: 0.9745 (mttt) cc_final: 0.9526 (mmmm) REVERT: iA 120 GLU cc_start: 0.9503 (mt-10) cc_final: 0.8905 (mt-10) REVERT: s 6 GLU cc_start: 0.9325 (tp30) cc_final: 0.7976 (tp30) REVERT: s 10 GLU cc_start: 0.9620 (mm-30) cc_final: 0.8796 (mm-30) REVERT: s 24 GLU cc_start: 0.9230 (tm-30) cc_final: 0.8326 (tm-30) REVERT: jA 103 LYS cc_start: 0.9106 (mttt) cc_final: 0.8838 (mtmm) REVERT: jA 119 LEU cc_start: 0.9491 (mt) cc_final: 0.9273 (mt) REVERT: jA 120 GLU cc_start: 0.9608 (mt-10) cc_final: 0.9321 (tp30) REVERT: t 6 GLU cc_start: 0.9279 (tp30) cc_final: 0.8386 (tp30) REVERT: t 8 ASP cc_start: 0.9536 (m-30) cc_final: 0.9333 (m-30) REVERT: t 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.8960 (mm-30) REVERT: t 13 LYS cc_start: 0.9731 (mttt) cc_final: 0.9448 (mtpp) REVERT: t 27 LYS cc_start: 0.9227 (tttt) cc_final: 0.8939 (ptmm) REVERT: kA 120 GLU cc_start: 0.9551 (mt-10) cc_final: 0.9092 (tp30) REVERT: kA 127 LYS cc_start: 0.9508 (tppp) cc_final: 0.9302 (tppp) REVERT: u 6 GLU cc_start: 0.9246 (tp30) cc_final: 0.8260 (tp30) REVERT: u 10 GLU cc_start: 0.9600 (mm-30) cc_final: 0.8776 (mm-30) REVERT: u 13 LYS cc_start: 0.9778 (mttt) cc_final: 0.9440 (mtpp) REVERT: lA 103 LYS cc_start: 0.9279 (mttt) cc_final: 0.8122 (mtpp) REVERT: lA 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9233 (mt) REVERT: lA 120 GLU cc_start: 0.9547 (mt-10) cc_final: 0.9289 (tp30) REVERT: lA 124 GLU cc_start: 0.9403 (tm-30) cc_final: 0.9200 (pp20) REVERT: v 6 GLU cc_start: 0.9355 (tp30) cc_final: 0.8638 (tp30) REVERT: v 10 GLU cc_start: 0.9692 (mm-30) cc_final: 0.9051 (mm-30) REVERT: v 13 LYS cc_start: 0.9797 (mttt) cc_final: 0.9542 (mtpp) REVERT: v 24 GLU cc_start: 0.9337 (tm-30) cc_final: 0.8650 (tm-30) REVERT: v 27 LYS cc_start: 0.9353 (tttt) cc_final: 0.9026 (ptmm) REVERT: mA 120 GLU cc_start: 0.9592 (mt-10) cc_final: 0.9331 (tp30) REVERT: w 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9405 (mm-30) REVERT: w 13 LYS cc_start: 0.9741 (mttt) cc_final: 0.9498 (ttmm) REVERT: w 24 GLU cc_start: 0.9307 (tm-30) cc_final: 0.9093 (tm-30) REVERT: w 27 LYS cc_start: 0.9189 (tttt) cc_final: 0.8919 (ptmm) REVERT: nA 110 GLU cc_start: 0.9430 (mt-10) cc_final: 0.9217 (tp30) REVERT: nA 113 LYS cc_start: 0.9515 (mttt) cc_final: 0.9270 (mtpp) REVERT: nA 118 ILE cc_start: 0.9489 (mt) cc_final: 0.9274 (mm) REVERT: nA 120 GLU cc_start: 0.9553 (mt-10) cc_final: 0.9280 (tp30) REVERT: nA 127 LYS cc_start: 0.9482 (tppp) cc_final: 0.9212 (mmtt) REVERT: x 10 GLU cc_start: 0.9707 (mm-30) cc_final: 0.9335 (mm-30) REVERT: x 13 LYS cc_start: 0.9746 (mttt) cc_final: 0.9473 (mtpp) REVERT: x 24 GLU cc_start: 0.9600 (tp30) cc_final: 0.8702 (tm-30) REVERT: x 27 LYS cc_start: 0.9244 (tttt) cc_final: 0.8909 (ptmm) REVERT: oA 120 GLU cc_start: 0.9498 (mt-10) cc_final: 0.9280 (tp30) REVERT: y 10 GLU cc_start: 0.9697 (mm-30) cc_final: 0.9363 (mm-30) REVERT: y 13 LYS cc_start: 0.9690 (mttt) cc_final: 0.9396 (mtpp) REVERT: y 24 GLU cc_start: 0.9133 (tm-30) cc_final: 0.8794 (tm-30) REVERT: y 27 LYS cc_start: 0.9269 (tttt) cc_final: 0.8923 (ptmm) REVERT: pA 103 LYS cc_start: 0.9069 (mttt) cc_final: 0.8658 (mtmm) REVERT: pA 113 LYS cc_start: 0.9566 (mttt) cc_final: 0.9354 (mtpp) REVERT: pA 117 LYS cc_start: 0.9736 (mttt) cc_final: 0.9324 (mmmm) REVERT: pA 120 GLU cc_start: 0.9595 (mt-10) cc_final: 0.9079 (pt0) REVERT: pA 127 LYS cc_start: 0.9458 (tppp) cc_final: 0.9139 (mmtt) REVERT: z 10 GLU cc_start: 0.9700 (mm-30) cc_final: 0.9220 (mm-30) REVERT: z 20 GLU cc_start: 0.9472 (mt-10) cc_final: 0.9271 (tm-30) REVERT: z 24 GLU cc_start: 0.9372 (tm-30) cc_final: 0.8659 (tm-30) REVERT: z 27 LYS cc_start: 0.9209 (tttt) cc_final: 0.8962 (ptmm) REVERT: qA 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9285 (mt) REVERT: qA 120 GLU cc_start: 0.9516 (mt-10) cc_final: 0.9112 (tp30) REVERT: qA 124 GLU cc_start: 0.9110 (pp20) cc_final: 0.8691 (pp20) REVERT: 1 6 GLU cc_start: 0.9366 (tp30) cc_final: 0.8686 (tp30) REVERT: 1 10 GLU cc_start: 0.9557 (mm-30) cc_final: 0.9021 (mm-30) REVERT: 1 13 LYS cc_start: 0.9708 (mttt) cc_final: 0.9402 (mtpp) REVERT: 1 27 LYS cc_start: 0.9310 (tttt) cc_final: 0.8955 (ptmm) REVERT: rA 120 GLU cc_start: 0.9680 (mt-10) cc_final: 0.9293 (tp30) REVERT: rA 127 LYS cc_start: 0.9566 (tppp) cc_final: 0.9194 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1721 average time/residue: 0.3913 time to fit residues: 983.3826 Evaluate side-chains 1136 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1136 time to evaluate : 2.776 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 179 optimal weight: 10.0000 chunk 160 optimal weight: 5.9990 chunk 89 optimal weight: 6.9990 chunk 54 optimal weight: 5.9990 chunk 108 optimal weight: 10.0000 chunk 85 optimal weight: 0.9990 chunk 166 optimal weight: 0.9990 chunk 64 optimal weight: 6.9990 chunk 101 optimal weight: 5.9990 chunk 123 optimal weight: 10.0000 chunk 192 optimal weight: 7.9990 overall best weight: 3.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 101 GLN D 1 GLN ** 5 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** 7 101 GLN 8 101 GLN 9 101 GLN AA 101 GLN ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** CA 101 GLN DA 101 GLN GA 101 GLN IA 101 GLN ** JA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** KA 101 GLN LA 101 GLN MA 101 GLN OA 101 GLN PA 101 GLN QA 101 GLN RA 101 GLN SA 101 GLN UA 101 GLN g 1 GLN XA 101 GLN ** dA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** fA 101 GLN gA 101 GLN hA 101 GLN t 1 GLN mA 101 GLN oA 101 GLN pA 101 GLN Total number of N/Q/H flips: 28 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8650 moved from start: 0.3296 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.035 23956 Z= 0.255 Angle : 0.489 5.177 32118 Z= 0.284 Chirality : 0.038 0.137 3922 Planarity : 0.002 0.010 4028 Dihedral : 4.898 54.975 3180 Min Nonbonded Distance : 2.618 Molprobity Statistics. All-atom Clashscore : 9.59 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.10 % Favored : 99.90 % Rotamer: Outliers : 0.58 % Allowed : 7.28 % Favored : 92.14 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.33 (0.12), residues: 2862 helix: 2.20 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.001 HISGA 122 TYR 0.017 0.002 TYR L 15 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1479 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 13 poor density : 1466 time to evaluate : 2.662 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 GLU cc_start: 0.9640 (mm-30) cc_final: 0.9340 (mm-30) REVERT: A 13 LYS cc_start: 0.9735 (mttt) cc_final: 0.9475 (mtpp) REVERT: A 19 LEU cc_start: 0.9442 (mm) cc_final: 0.9196 (mm) REVERT: A 20 GLU cc_start: 0.9287 (tm-30) cc_final: 0.8940 (tm-30) REVERT: A 24 GLU cc_start: 0.9308 (tm-30) cc_final: 0.9081 (tm-30) REVERT: A 27 LYS cc_start: 0.8999 (tttt) cc_final: 0.8660 (ptmm) REVERT: 0 103 LYS cc_start: 0.9037 (mttt) cc_final: 0.8834 (mtpp) REVERT: 0 117 LYS cc_start: 0.9759 (mttt) cc_final: 0.9523 (mmmm) REVERT: 0 120 GLU cc_start: 0.9570 (mt-10) cc_final: 0.9052 (mt-10) REVERT: B 6 GLU cc_start: 0.9336 (tp30) cc_final: 0.8708 (tp30) REVERT: B 8 ASP cc_start: 0.9667 (m-30) cc_final: 0.9465 (m-30) REVERT: B 10 GLU cc_start: 0.9617 (mm-30) cc_final: 0.9220 (mm-30) REVERT: B 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9036 (tm-30) REVERT: B 24 GLU cc_start: 0.9209 (tm-30) cc_final: 0.8624 (tm-30) REVERT: B 27 LYS cc_start: 0.9127 (tttt) cc_final: 0.8789 (ptmm) REVERT: 2 117 LYS cc_start: 0.9744 (mttt) cc_final: 0.9335 (mmmm) REVERT: 2 120 GLU cc_start: 0.9641 (mt-10) cc_final: 0.9156 (mt-10) REVERT: C 6 GLU cc_start: 0.9282 (tp30) cc_final: 0.8632 (tp30) REVERT: C 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9082 (mm-30) REVERT: C 24 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8644 (tm-30) REVERT: C 27 LYS cc_start: 0.9200 (tttt) cc_final: 0.8982 (ptmm) REVERT: 3 120 GLU cc_start: 0.9626 (mt-10) cc_final: 0.9218 (tp30) REVERT: 3 125 ILE cc_start: 0.9668 (mm) cc_final: 0.9461 (pt) REVERT: D 6 GLU cc_start: 0.9203 (tp30) cc_final: 0.8881 (tp30) REVERT: D 24 GLU cc_start: 0.9263 (tm-30) cc_final: 0.8871 (tm-30) REVERT: D 27 LYS cc_start: 0.9137 (tttt) cc_final: 0.8784 (ptmm) REVERT: 4 106 GLU cc_start: 0.9482 (tp30) cc_final: 0.9228 (tp30) REVERT: 4 120 GLU cc_start: 0.9572 (mt-10) cc_final: 0.9141 (mt-10) REVERT: 4 125 ILE cc_start: 0.9703 (mm) cc_final: 0.9489 (pt) REVERT: E 6 GLU cc_start: 0.9327 (tp30) cc_final: 0.8991 (mm-30) REVERT: E 8 ASP cc_start: 0.9594 (m-30) cc_final: 0.9357 (m-30) REVERT: E 10 GLU cc_start: 0.9609 (mm-30) cc_final: 0.9283 (mm-30) REVERT: E 24 GLU cc_start: 0.9238 (tm-30) cc_final: 0.8863 (tm-30) REVERT: E 27 LYS cc_start: 0.9162 (tttt) cc_final: 0.8873 (ptmm) REVERT: 5 106 GLU cc_start: 0.9484 (tp30) cc_final: 0.9153 (tp30) REVERT: 5 117 LYS cc_start: 0.9777 (mttt) cc_final: 0.9403 (mmmm) REVERT: 5 119 LEU cc_start: 0.9468 (mt) cc_final: 0.9257 (mt) REVERT: 5 120 GLU cc_start: 0.9608 (mt-10) cc_final: 0.9114 (pt0) REVERT: 5 124 GLU cc_start: 0.8750 (pp20) cc_final: 0.8511 (pp20) REVERT: 5 125 ILE cc_start: 0.9571 (mm) cc_final: 0.9182 (pt) REVERT: F 6 GLU cc_start: 0.9319 (tp30) cc_final: 0.8677 (tp30) REVERT: F 10 GLU cc_start: 0.9643 (mm-30) cc_final: 0.9216 (mm-30) REVERT: F 24 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8633 (tm-30) REVERT: F 27 LYS cc_start: 0.9314 (tttt) cc_final: 0.9005 (ptmm) REVERT: 6 106 GLU cc_start: 0.9393 (tp30) cc_final: 0.8891 (tp30) REVERT: 6 110 GLU cc_start: 0.9615 (mt-10) cc_final: 0.9279 (tp30) REVERT: 6 117 LYS cc_start: 0.9751 (mttt) cc_final: 0.9528 (mmmm) REVERT: 6 120 GLU cc_start: 0.9505 (mt-10) cc_final: 0.9163 (pt0) REVERT: 6 125 ILE cc_start: 0.9610 (tp) cc_final: 0.9410 (pt) REVERT: G 6 GLU cc_start: 0.9273 (tp30) cc_final: 0.8799 (tp30) REVERT: G 8 ASP cc_start: 0.9583 (m-30) cc_final: 0.9374 (m-30) REVERT: G 10 GLU cc_start: 0.9660 (mm-30) cc_final: 0.9200 (mm-30) REVERT: G 13 LYS cc_start: 0.9713 (mttt) cc_final: 0.9410 (mtpp) REVERT: G 20 GLU cc_start: 0.9213 (tm-30) cc_final: 0.8997 (tm-30) REVERT: G 24 GLU cc_start: 0.9188 (tm-30) cc_final: 0.8709 (tm-30) REVERT: G 27 LYS cc_start: 0.9286 (tttt) cc_final: 0.8966 (ptmm) REVERT: 7 110 GLU cc_start: 0.9520 (mt-10) cc_final: 0.9208 (tp30) REVERT: H 10 GLU cc_start: 0.9628 (mm-30) cc_final: 0.8952 (mm-30) REVERT: H 13 LYS cc_start: 0.9768 (mttt) cc_final: 0.9304 (mtmm) REVERT: H 20 GLU cc_start: 0.9201 (tm-30) cc_final: 0.8958 (tm-30) REVERT: H 27 LYS cc_start: 0.9224 (tttt) cc_final: 0.8997 (ptmm) REVERT: 8 120 GLU cc_start: 0.9614 (mt-10) cc_final: 0.9176 (mt-10) REVERT: I 6 GLU cc_start: 0.9332 (tp30) cc_final: 0.8337 (tp30) REVERT: I 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.8941 (mm-30) REVERT: I 13 LYS cc_start: 0.9724 (mttt) cc_final: 0.9491 (mtpp) REVERT: I 20 GLU cc_start: 0.9238 (tm-30) cc_final: 0.8923 (tm-30) REVERT: 9 110 GLU cc_start: 0.9602 (tt0) cc_final: 0.8830 (tp30) REVERT: 9 113 LYS cc_start: 0.9588 (mtpt) cc_final: 0.9368 (mtpp) REVERT: 9 117 LYS cc_start: 0.9733 (mttt) cc_final: 0.9412 (mmmm) REVERT: 9 120 GLU cc_start: 0.9498 (mt-10) cc_final: 0.8889 (mt-10) REVERT: 9 124 GLU cc_start: 0.9435 (mm-30) cc_final: 0.9103 (mm-30) REVERT: 9 125 ILE cc_start: 0.9510 (mm) cc_final: 0.9271 (pt) REVERT: J 6 GLU cc_start: 0.9260 (tp30) cc_final: 0.8643 (tp30) REVERT: J 10 GLU cc_start: 0.9662 (mm-30) cc_final: 0.9306 (mm-30) REVERT: J 20 GLU cc_start: 0.9171 (tm-30) cc_final: 0.8859 (tm-30) REVERT: J 27 LYS cc_start: 0.9281 (tttt) cc_final: 0.9013 (ttpt) REVERT: AA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9048 (pt0) REVERT: AA 124 GLU cc_start: 0.8877 (pp20) cc_final: 0.8433 (pp20) REVERT: K 6 GLU cc_start: 0.9317 (tp30) cc_final: 0.8334 (tp30) REVERT: K 10 GLU cc_start: 0.9633 (mm-30) cc_final: 0.9072 (mm-30) REVERT: K 19 LEU cc_start: 0.9402 (mm) cc_final: 0.9145 (mm) REVERT: K 27 LYS cc_start: 0.9082 (tttt) cc_final: 0.8808 (ptmm) REVERT: BA 120 GLU cc_start: 0.9609 (mt-10) cc_final: 0.9218 (mt-10) REVERT: BA 125 ILE cc_start: 0.9710 (mm) cc_final: 0.9439 (pt) REVERT: L 6 GLU cc_start: 0.9356 (tp30) cc_final: 0.8486 (tp30) REVERT: L 8 ASP cc_start: 0.9703 (m-30) cc_final: 0.9502 (m-30) REVERT: L 10 GLU cc_start: 0.9569 (mm-30) cc_final: 0.9086 (mm-30) REVERT: L 20 GLU cc_start: 0.9097 (tm-30) cc_final: 0.8817 (tm-30) REVERT: L 27 LYS cc_start: 0.9322 (tttt) cc_final: 0.8812 (ptmm) REVERT: CA 117 LYS cc_start: 0.9807 (mttt) cc_final: 0.9574 (mmmm) REVERT: CA 120 GLU cc_start: 0.9597 (mt-10) cc_final: 0.9010 (mt-10) REVERT: CA 125 ILE cc_start: 0.9678 (tp) cc_final: 0.9325 (pt) REVERT: M 5 LEU cc_start: 0.9484 (mt) cc_final: 0.9239 (mp) REVERT: M 6 GLU cc_start: 0.9278 (tp30) cc_final: 0.8710 (tp30) REVERT: M 10 GLU cc_start: 0.9629 (mm-30) cc_final: 0.9164 (mm-30) REVERT: M 13 LYS cc_start: 0.9717 (mttt) cc_final: 0.9415 (mtpp) REVERT: M 15 TYR cc_start: 0.9522 (t80) cc_final: 0.8930 (t80) REVERT: M 24 GLU cc_start: 0.9356 (tm-30) cc_final: 0.8697 (tm-30) REVERT: M 27 LYS cc_start: 0.9204 (tttt) cc_final: 0.8935 (ptmm) REVERT: DA 106 GLU cc_start: 0.9371 (tp30) cc_final: 0.9040 (tp30) REVERT: DA 110 GLU cc_start: 0.9577 (mt-10) cc_final: 0.9324 (tp30) REVERT: DA 124 GLU cc_start: 0.8632 (pp20) cc_final: 0.7899 (pp20) REVERT: DA 127 LYS cc_start: 0.9383 (tppp) cc_final: 0.9126 (tppp) REVERT: N 6 GLU cc_start: 0.9395 (tp30) cc_final: 0.8760 (tp30) REVERT: N 10 GLU cc_start: 0.9664 (mm-30) cc_final: 0.9198 (mm-30) REVERT: N 24 GLU cc_start: 0.9231 (tm-30) cc_final: 0.8531 (tm-30) REVERT: N 27 LYS cc_start: 0.9280 (tttt) cc_final: 0.8944 (ptmm) REVERT: EA 113 LYS cc_start: 0.9604 (mttt) cc_final: 0.9364 (mtpp) REVERT: EA 117 LYS cc_start: 0.9757 (mttt) cc_final: 0.9457 (mmmm) REVERT: EA 120 GLU cc_start: 0.9595 (mt-10) cc_final: 0.9109 (mt-10) REVERT: EA 127 LYS cc_start: 0.9576 (tppp) cc_final: 0.9369 (tppp) REVERT: O 6 GLU cc_start: 0.9379 (tp30) cc_final: 0.8620 (tp30) REVERT: O 10 GLU cc_start: 0.9652 (mm-30) cc_final: 0.9042 (mm-30) REVERT: O 13 LYS cc_start: 0.9693 (mttt) cc_final: 0.9353 (mtpp) REVERT: O 24 GLU cc_start: 0.9304 (tm-30) cc_final: 0.8987 (tm-30) REVERT: O 27 LYS cc_start: 0.9143 (tttt) cc_final: 0.8893 (ptmm) REVERT: FA 118 ILE cc_start: 0.9383 (mt) cc_final: 0.9160 (mm) REVERT: FA 120 GLU cc_start: 0.9552 (mt-10) cc_final: 0.9290 (tp30) REVERT: P 10 GLU cc_start: 0.9583 (mm-30) cc_final: 0.9368 (mm-30) REVERT: P 13 LYS cc_start: 0.9767 (mttt) cc_final: 0.9563 (mtpp) REVERT: P 24 GLU cc_start: 0.9309 (tm-30) cc_final: 0.8917 (tm-30) REVERT: P 27 LYS cc_start: 0.9207 (tttt) cc_final: 0.8886 (ptmm) REVERT: GA 106 GLU cc_start: 0.9189 (tm-30) cc_final: 0.8922 (tp30) REVERT: GA 117 LYS cc_start: 0.9736 (mttt) cc_final: 0.9480 (mmmm) REVERT: GA 120 GLU cc_start: 0.9467 (mt-10) cc_final: 0.9161 (pt0) REVERT: Q 6 GLU cc_start: 0.9261 (tp30) cc_final: 0.8549 (tp30) REVERT: Q 10 GLU cc_start: 0.9600 (mm-30) cc_final: 0.9079 (mm-30) REVERT: Q 13 LYS cc_start: 0.9746 (mttt) cc_final: 0.9504 (mtpp) REVERT: Q 20 GLU cc_start: 0.9225 (tm-30) cc_final: 0.8942 (tm-30) REVERT: Q 24 GLU cc_start: 0.9291 (tm-30) cc_final: 0.8946 (tm-30) REVERT: Q 27 LYS cc_start: 0.9159 (tttt) cc_final: 0.8821 (ptmm) REVERT: HA 120 GLU cc_start: 0.9605 (mt-10) cc_final: 0.9270 (tp30) REVERT: HA 124 GLU cc_start: 0.9059 (pp20) cc_final: 0.8766 (pp20) REVERT: R 10 GLU cc_start: 0.9626 (mm-30) cc_final: 0.9282 (mm-30) REVERT: R 13 LYS cc_start: 0.9684 (mtpp) cc_final: 0.9460 (mtpp) REVERT: R 20 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8932 (tm-30) REVERT: R 24 GLU cc_start: 0.9249 (tm-30) cc_final: 0.8756 (tm-30) REVERT: R 27 LYS cc_start: 0.9117 (tttt) cc_final: 0.8860 (ptmm) REVERT: IA 106 GLU cc_start: 0.9329 (tp30) cc_final: 0.8965 (tp30) REVERT: IA 110 GLU cc_start: 0.9532 (tt0) cc_final: 0.8803 (tp30) REVERT: IA 117 LYS cc_start: 0.9813 (mttt) cc_final: 0.9463 (mmmm) REVERT: IA 120 GLU cc_start: 0.9618 (mt-10) cc_final: 0.9136 (pt0) REVERT: S 6 GLU cc_start: 0.9271 (tp30) cc_final: 0.8630 (tp30) REVERT: S 10 GLU cc_start: 0.9610 (mm-30) cc_final: 0.9033 (mm-30) REVERT: S 13 LYS cc_start: 0.9724 (mttt) cc_final: 0.9457 (mtpp) REVERT: S 20 GLU cc_start: 0.9065 (tm-30) cc_final: 0.8724 (tm-30) REVERT: JA 110 GLU cc_start: 0.9278 (tp30) cc_final: 0.8962 (tp30) REVERT: JA 113 LYS cc_start: 0.9592 (mttt) cc_final: 0.9385 (mtpp) REVERT: JA 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.9154 (tp30) REVERT: JA 124 GLU cc_start: 0.8901 (pp20) cc_final: 0.8617 (pp20) REVERT: JA 125 ILE cc_start: 0.9577 (mm) cc_final: 0.9266 (pt) REVERT: JA 127 LYS cc_start: 0.9537 (tppp) cc_final: 0.9313 (tppt) REVERT: T 6 GLU cc_start: 0.9236 (tp30) cc_final: 0.8844 (tp30) REVERT: T 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.8833 (tm-30) REVERT: T 27 LYS cc_start: 0.9323 (tttt) cc_final: 0.8884 (ptmm) REVERT: KA 106 GLU cc_start: 0.9468 (tp30) cc_final: 0.9036 (tp30) REVERT: KA 117 LYS cc_start: 0.9787 (mttt) cc_final: 0.9353 (mmmm) REVERT: KA 120 GLU cc_start: 0.9593 (mt-10) cc_final: 0.9155 (mt-10) REVERT: KA 124 GLU cc_start: 0.9420 (tm-30) cc_final: 0.9164 (tm-30) REVERT: U 6 GLU cc_start: 0.9247 (tp30) cc_final: 0.8364 (tp30) REVERT: U 10 GLU cc_start: 0.9678 (mm-30) cc_final: 0.9163 (mm-30) REVERT: U 20 GLU cc_start: 0.9261 (tm-30) cc_final: 0.8892 (tm-30) REVERT: U 24 GLU cc_start: 0.9391 (tm-30) cc_final: 0.9093 (tm-30) REVERT: LA 106 GLU cc_start: 0.9529 (tp30) cc_final: 0.9235 (tp30) REVERT: LA 117 LYS cc_start: 0.9775 (mmmm) cc_final: 0.9556 (mmmm) REVERT: LA 120 GLU cc_start: 0.9542 (mt-10) cc_final: 0.8950 (pt0) REVERT: LA 124 GLU cc_start: 0.9464 (mm-30) cc_final: 0.9119 (mm-30) REVERT: LA 125 ILE cc_start: 0.9650 (mm) cc_final: 0.9393 (pt) REVERT: V 6 GLU cc_start: 0.9332 (tp30) cc_final: 0.8754 (tp30) REVERT: V 10 GLU cc_start: 0.9643 (mm-30) cc_final: 0.9324 (mm-30) REVERT: V 20 GLU cc_start: 0.9255 (tm-30) cc_final: 0.9038 (tm-30) REVERT: V 24 GLU cc_start: 0.9300 (tm-30) cc_final: 0.8525 (tm-30) REVERT: V 27 LYS cc_start: 0.9313 (tttt) cc_final: 0.8955 (ptmm) REVERT: MA 113 LYS cc_start: 0.9559 (mttt) cc_final: 0.9308 (mmmm) REVERT: W 6 GLU cc_start: 0.9250 (tp30) cc_final: 0.8627 (tp30) REVERT: W 10 GLU cc_start: 0.9666 (mm-30) cc_final: 0.9189 (mm-30) REVERT: W 13 LYS cc_start: 0.9731 (mttt) cc_final: 0.9481 (mtpp) REVERT: W 24 GLU cc_start: 0.9265 (tm-30) cc_final: 0.8607 (tm-30) REVERT: W 27 LYS cc_start: 0.9315 (tttt) cc_final: 0.9079 (ptmm) REVERT: NA 113 LYS cc_start: 0.9573 (mttt) cc_final: 0.9353 (mtpp) REVERT: NA 117 LYS cc_start: 0.9756 (mttt) cc_final: 0.9354 (mmmm) REVERT: NA 120 GLU cc_start: 0.9616 (mt-10) cc_final: 0.9173 (pt0) REVERT: X 24 GLU cc_start: 0.9290 (tm-30) cc_final: 0.8485 (tm-30) REVERT: X 27 LYS cc_start: 0.9029 (tttt) cc_final: 0.8728 (ptmm) REVERT: OA 103 LYS cc_start: 0.8968 (mttt) cc_final: 0.8484 (mtmm) REVERT: OA 117 LYS cc_start: 0.9646 (mmmm) cc_final: 0.9382 (mmmm) REVERT: OA 120 GLU cc_start: 0.9468 (mt-10) cc_final: 0.8780 (mt-10) REVERT: OA 124 GLU cc_start: 0.9022 (pp20) cc_final: 0.8538 (pp20) REVERT: OA 125 ILE cc_start: 0.9620 (tp) cc_final: 0.9359 (pt) REVERT: Y 6 GLU cc_start: 0.9275 (tp30) cc_final: 0.8592 (tp30) REVERT: Y 10 GLU cc_start: 0.9624 (mm-30) cc_final: 0.9113 (mm-30) REVERT: Y 13 LYS cc_start: 0.9721 (mttt) cc_final: 0.9476 (mtpp) REVERT: Y 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8980 (tm-30) REVERT: Y 27 LYS cc_start: 0.9126 (tttt) cc_final: 0.8783 (ptmm) REVERT: PA 120 GLU cc_start: 0.9523 (mt-10) cc_final: 0.8853 (mt-10) REVERT: PA 124 GLU cc_start: 0.9066 (pp20) cc_final: 0.8657 (pp20) REVERT: PA 125 ILE cc_start: 0.9570 (tp) cc_final: 0.9325 (pt) REVERT: PA 127 LYS cc_start: 0.9522 (tppp) cc_final: 0.9319 (tppp) REVERT: Z 6 GLU cc_start: 0.9287 (tp30) cc_final: 0.8920 (tp30) REVERT: Z 10 GLU cc_start: 0.9654 (mm-30) cc_final: 0.9395 (mm-30) REVERT: Z 13 LYS cc_start: 0.9716 (mttt) cc_final: 0.9384 (mtpp) REVERT: Z 24 GLU cc_start: 0.9329 (tm-30) cc_final: 0.8949 (tm-30) REVERT: Z 27 LYS cc_start: 0.9228 (tttt) cc_final: 0.8993 (ptmm) REVERT: QA 106 GLU cc_start: 0.9360 (tp30) cc_final: 0.9049 (tp30) REVERT: QA 120 GLU cc_start: 0.9576 (mt-10) cc_final: 0.9113 (pt0) REVERT: a 6 GLU cc_start: 0.9357 (tp30) cc_final: 0.8390 (tp30) REVERT: a 10 GLU cc_start: 0.9640 (mm-30) cc_final: 0.8787 (mm-30) REVERT: a 13 LYS cc_start: 0.9755 (mttt) cc_final: 0.9540 (mtpp) REVERT: a 20 GLU cc_start: 0.9247 (tm-30) cc_final: 0.8966 (tm-30) REVERT: a 24 GLU cc_start: 0.9212 (tm-30) cc_final: 0.8562 (tm-30) REVERT: RA 117 LYS cc_start: 0.9772 (mttt) cc_final: 0.9400 (mmmm) REVERT: RA 120 GLU cc_start: 0.9601 (mt-10) cc_final: 0.9138 (mt-10) REVERT: RA 124 GLU cc_start: 0.9034 (pp20) cc_final: 0.8825 (pp20) REVERT: RA 129 GLN cc_start: 0.8686 (mt0) cc_final: 0.8421 (mp10) REVERT: b 6 GLU cc_start: 0.9335 (tp30) cc_final: 0.8427 (tp30) REVERT: b 10 GLU cc_start: 0.9714 (mm-30) cc_final: 0.9028 (mm-30) REVERT: b 15 TYR cc_start: 0.9513 (t80) cc_final: 0.9206 (t80) REVERT: b 20 GLU cc_start: 0.9312 (tm-30) cc_final: 0.9019 (tm-30) REVERT: b 27 LYS cc_start: 0.9273 (tttt) cc_final: 0.9000 (ptmm) REVERT: SA 110 GLU cc_start: 0.9506 (mt-10) cc_final: 0.9237 (tp30) REVERT: SA 124 GLU cc_start: 0.9592 (mm-30) cc_final: 0.9364 (tm-30) REVERT: c 6 GLU cc_start: 0.9255 (tp30) cc_final: 0.8602 (tp30) REVERT: c 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9239 (mm-30) REVERT: c 13 LYS cc_start: 0.9689 (mttt) cc_final: 0.9422 (mtpp) REVERT: c 20 GLU cc_start: 0.9278 (tm-30) cc_final: 0.8926 (tm-30) REVERT: c 24 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8658 (tm-30) REVERT: c 27 LYS cc_start: 0.9258 (tttt) cc_final: 0.8918 (ptmm) REVERT: TA 106 GLU cc_start: 0.9407 (tp30) cc_final: 0.9050 (tp30) REVERT: TA 110 GLU cc_start: 0.9531 (tt0) cc_final: 0.9052 (tp30) REVERT: TA 120 GLU cc_start: 0.9625 (mt-10) cc_final: 0.9358 (tp30) REVERT: d 6 GLU cc_start: 0.9325 (tp30) cc_final: 0.8510 (tp30) REVERT: d 10 GLU cc_start: 0.9661 (mm-30) cc_final: 0.9209 (mm-30) REVERT: d 13 LYS cc_start: 0.9762 (mttt) cc_final: 0.9491 (mtpp) REVERT: d 20 GLU cc_start: 0.9167 (tm-30) cc_final: 0.8953 (tm-30) REVERT: d 27 LYS cc_start: 0.9430 (tttt) cc_final: 0.9225 (ttmt) REVERT: UA 106 GLU cc_start: 0.9220 (tm-30) cc_final: 0.8945 (tm-30) REVERT: UA 120 GLU cc_start: 0.9558 (mt-10) cc_final: 0.9160 (pt0) REVERT: UA 127 LYS cc_start: 0.9456 (tppp) cc_final: 0.9130 (tppt) REVERT: e 6 GLU cc_start: 0.9459 (tp30) cc_final: 0.9157 (mm-30) REVERT: e 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9281 (mm-30) REVERT: e 13 LYS cc_start: 0.9745 (mttt) cc_final: 0.9439 (mtpp) REVERT: VA 106 GLU cc_start: 0.9476 (tp30) cc_final: 0.9098 (tp30) REVERT: VA 110 GLU cc_start: 0.9570 (tp30) cc_final: 0.9299 (tp30) REVERT: VA 113 LYS cc_start: 0.9612 (mttt) cc_final: 0.9397 (mtpp) REVERT: VA 119 LEU cc_start: 0.9417 (mt) cc_final: 0.9197 (mt) REVERT: VA 120 GLU cc_start: 0.9583 (mt-10) cc_final: 0.9289 (tp30) REVERT: VA 127 LYS cc_start: 0.9566 (tppp) cc_final: 0.9317 (tppp) REVERT: f 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9368 (mm-30) REVERT: f 20 GLU cc_start: 0.9309 (tm-30) cc_final: 0.9080 (tm-30) REVERT: f 24 GLU cc_start: 0.9159 (tm-30) cc_final: 0.8332 (tm-30) REVERT: WA 110 GLU cc_start: 0.9559 (mt-10) cc_final: 0.9251 (tp30) REVERT: WA 120 GLU cc_start: 0.9583 (mt-10) cc_final: 0.9045 (mt-10) REVERT: WA 124 GLU cc_start: 0.9417 (mm-30) cc_final: 0.9164 (mm-30) REVERT: WA 125 ILE cc_start: 0.9589 (mm) cc_final: 0.9319 (pt) REVERT: WA 127 LYS cc_start: 0.9516 (tppp) cc_final: 0.9274 (tppp) REVERT: g 6 GLU cc_start: 0.9287 (tp30) cc_final: 0.8609 (mm-30) REVERT: g 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.8918 (mm-30) REVERT: g 27 LYS cc_start: 0.9304 (tttt) cc_final: 0.8938 (ptmm) REVERT: XA 106 GLU cc_start: 0.9460 (tp30) cc_final: 0.9239 (tp30) REVERT: XA 120 GLU cc_start: 0.9619 (mt-10) cc_final: 0.9057 (mt-10) REVERT: XA 124 GLU cc_start: 0.9517 (mm-30) cc_final: 0.9276 (mm-30) REVERT: XA 127 LYS cc_start: 0.9482 (tppp) cc_final: 0.9225 (tppp) REVERT: h 13 LYS cc_start: 0.9711 (mttt) cc_final: 0.9489 (mtpp) REVERT: h 15 TYR cc_start: 0.9526 (t80) cc_final: 0.9282 (t80) REVERT: h 24 GLU cc_start: 0.9291 (tm-30) cc_final: 0.8676 (tm-30) REVERT: h 27 LYS cc_start: 0.9278 (tttt) cc_final: 0.8906 (ptmm) REVERT: YA 103 LYS cc_start: 0.8951 (mttt) cc_final: 0.8751 (mtpp) REVERT: YA 124 GLU cc_start: 0.9488 (mm-30) cc_final: 0.9254 (tm-30) REVERT: i 10 GLU cc_start: 0.9690 (mm-30) cc_final: 0.9258 (mm-30) REVERT: i 27 LYS cc_start: 0.9324 (tttt) cc_final: 0.8955 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9588 (mt-10) cc_final: 0.8906 (tp30) REVERT: ZA 124 GLU cc_start: 0.9529 (mm-30) cc_final: 0.8478 (mm-30) REVERT: ZA 125 ILE cc_start: 0.9483 (mm) cc_final: 0.9154 (pt) REVERT: j 6 GLU cc_start: 0.9140 (tp30) cc_final: 0.8177 (tp30) REVERT: j 10 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9046 (mm-30) REVERT: j 24 GLU cc_start: 0.9137 (tm-30) cc_final: 0.8553 (tm-30) REVERT: j 27 LYS cc_start: 0.9313 (tttt) cc_final: 0.9006 (ptmm) REVERT: aA 117 LYS cc_start: 0.9702 (mmmm) cc_final: 0.9314 (mmmm) REVERT: aA 120 GLU cc_start: 0.9557 (mt-10) cc_final: 0.9273 (pt0) REVERT: aA 125 ILE cc_start: 0.9675 (mm) cc_final: 0.9396 (pt) REVERT: k 6 GLU cc_start: 0.9326 (tp30) cc_final: 0.8645 (tp30) REVERT: k 10 GLU cc_start: 0.9662 (mm-30) cc_final: 0.9226 (mm-30) REVERT: k 24 GLU cc_start: 0.9268 (tm-30) cc_final: 0.8925 (tm-30) REVERT: k 27 LYS cc_start: 0.9309 (tttt) cc_final: 0.8965 (ptmm) REVERT: bA 106 GLU cc_start: 0.9479 (tp30) cc_final: 0.9276 (tp30) REVERT: bA 110 GLU cc_start: 0.9520 (tp30) cc_final: 0.9215 (tp30) REVERT: bA 120 GLU cc_start: 0.9570 (mt-10) cc_final: 0.9035 (mt-10) REVERT: bA 127 LYS cc_start: 0.9371 (tppp) cc_final: 0.8967 (tppt) REVERT: l 6 GLU cc_start: 0.9308 (tp30) cc_final: 0.8701 (tp30) REVERT: l 10 GLU cc_start: 0.9630 (mm-30) cc_final: 0.9198 (mm-30) REVERT: l 13 LYS cc_start: 0.9713 (mtpp) cc_final: 0.9389 (mtpp) REVERT: l 20 GLU cc_start: 0.9229 (tm-30) cc_final: 0.8907 (tm-30) REVERT: l 24 GLU cc_start: 0.9630 (tp30) cc_final: 0.9346 (mm-30) REVERT: l 27 LYS cc_start: 0.9301 (tttt) cc_final: 0.8954 (ptmm) REVERT: cA 106 GLU cc_start: 0.9613 (tp30) cc_final: 0.9382 (tp30) REVERT: cA 117 LYS cc_start: 0.9778 (mttt) cc_final: 0.9332 (mmmm) REVERT: cA 119 LEU cc_start: 0.9348 (mt) cc_final: 0.9135 (mt) REVERT: cA 120 GLU cc_start: 0.9582 (mt-10) cc_final: 0.9122 (pt0) REVERT: m 6 GLU cc_start: 0.9380 (tp30) cc_final: 0.8754 (tp30) REVERT: m 10 GLU cc_start: 0.9623 (mm-30) cc_final: 0.9196 (mm-30) REVERT: m 20 GLU cc_start: 0.9227 (tm-30) cc_final: 0.8906 (tm-30) REVERT: m 24 GLU cc_start: 0.9213 (tm-30) cc_final: 0.8813 (tm-30) REVERT: m 25 ILE cc_start: 0.8959 (mt) cc_final: 0.8744 (mt) REVERT: m 27 LYS cc_start: 0.9301 (tttt) cc_final: 0.9010 (ptmm) REVERT: m 29 GLN cc_start: 0.9061 (tt0) cc_final: 0.8260 (tp-100) REVERT: dA 110 GLU cc_start: 0.9639 (tt0) cc_final: 0.8807 (tp30) REVERT: dA 113 LYS cc_start: 0.9586 (mttt) cc_final: 0.9320 (mmmm) REVERT: dA 117 LYS cc_start: 0.9771 (mttt) cc_final: 0.9399 (mmmm) REVERT: dA 120 GLU cc_start: 0.9486 (mt-10) cc_final: 0.9111 (mt-10) REVERT: dA 125 ILE cc_start: 0.9671 (mm) cc_final: 0.9414 (pt) REVERT: n 6 GLU cc_start: 0.9235 (tp30) cc_final: 0.8826 (tp30) REVERT: n 24 GLU cc_start: 0.9108 (tm-30) cc_final: 0.8864 (tm-30) REVERT: eA 110 GLU cc_start: 0.9676 (mt-10) cc_final: 0.9071 (tp30) REVERT: eA 120 GLU cc_start: 0.9586 (mt-10) cc_final: 0.9034 (mt-10) REVERT: eA 124 GLU cc_start: 0.9501 (mm-30) cc_final: 0.9188 (mm-30) REVERT: eA 127 LYS cc_start: 0.9517 (tppp) cc_final: 0.9312 (tppp) REVERT: o 6 GLU cc_start: 0.9365 (tp30) cc_final: 0.8807 (tp30) REVERT: o 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.9213 (mm-30) REVERT: o 13 LYS cc_start: 0.9738 (mttt) cc_final: 0.9478 (mtpp) REVERT: o 20 GLU cc_start: 0.9234 (tm-30) cc_final: 0.9033 (tm-30) REVERT: o 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8705 (tm-30) REVERT: o 27 LYS cc_start: 0.9085 (tttt) cc_final: 0.8811 (ptmm) REVERT: fA 117 LYS cc_start: 0.9749 (mttt) cc_final: 0.9473 (ttmm) REVERT: fA 120 GLU cc_start: 0.9597 (mt-10) cc_final: 0.9045 (mt-10) REVERT: fA 124 GLU cc_start: 0.9548 (mm-30) cc_final: 0.9227 (mm-30) REVERT: fA 125 ILE cc_start: 0.9608 (mm) cc_final: 0.9346 (pt) REVERT: p 6 GLU cc_start: 0.9273 (tp30) cc_final: 0.8874 (tp30) REVERT: p 24 GLU cc_start: 0.9310 (tm-30) cc_final: 0.8490 (tm-30) REVERT: p 27 LYS cc_start: 0.9412 (tttt) cc_final: 0.9085 (ptmm) REVERT: gA 119 LEU cc_start: 0.9414 (mt) cc_final: 0.9073 (mt) REVERT: gA 120 GLU cc_start: 0.9537 (mt-10) cc_final: 0.9225 (mt-10) REVERT: gA 127 LYS cc_start: 0.9444 (tppp) cc_final: 0.9192 (tppp) REVERT: q 6 GLU cc_start: 0.9252 (tp30) cc_final: 0.8323 (tp30) REVERT: q 10 GLU cc_start: 0.9680 (mm-30) cc_final: 0.8987 (mm-30) REVERT: q 24 GLU cc_start: 0.9068 (tm-30) cc_final: 0.8579 (tm-30) REVERT: q 27 LYS cc_start: 0.9239 (tttt) cc_final: 0.8912 (ptmm) REVERT: hA 106 GLU cc_start: 0.9507 (tp30) cc_final: 0.8983 (tp30) REVERT: hA 117 LYS cc_start: 0.9736 (mttt) cc_final: 0.9365 (mmmm) REVERT: hA 120 GLU cc_start: 0.9544 (mt-10) cc_final: 0.9030 (pt0) REVERT: hA 124 GLU cc_start: 0.8862 (pp20) cc_final: 0.8425 (pp20) REVERT: hA 125 ILE cc_start: 0.9484 (mm) cc_final: 0.9147 (pt) REVERT: r 1 GLN cc_start: 0.9267 (mt0) cc_final: 0.8991 (tt0) REVERT: r 6 GLU cc_start: 0.9257 (tp30) cc_final: 0.8656 (tp30) REVERT: r 10 GLU cc_start: 0.9646 (mm-30) cc_final: 0.9295 (mm-30) REVERT: r 13 LYS cc_start: 0.9675 (mttt) cc_final: 0.9359 (mtpp) REVERT: r 27 LYS cc_start: 0.9394 (tttt) cc_final: 0.9089 (ptmm) REVERT: iA 106 GLU cc_start: 0.9466 (tp30) cc_final: 0.9083 (tp30) REVERT: iA 110 GLU cc_start: 0.9388 (tp30) cc_final: 0.9167 (tp30) REVERT: iA 117 LYS cc_start: 0.9781 (mttt) cc_final: 0.9450 (mmmm) REVERT: iA 120 GLU cc_start: 0.9557 (mt-10) cc_final: 0.8967 (pt0) REVERT: iA 124 GLU cc_start: 0.8892 (pp20) cc_final: 0.7975 (pp20) REVERT: s 6 GLU cc_start: 0.9290 (tp30) cc_final: 0.8445 (tp30) REVERT: s 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9163 (mm-30) REVERT: s 24 GLU cc_start: 0.9058 (tm-30) cc_final: 0.8351 (tm-30) REVERT: jA 120 GLU cc_start: 0.9666 (mt-10) cc_final: 0.9195 (pt0) REVERT: t 6 GLU cc_start: 0.9254 (tp30) cc_final: 0.8666 (tp30) REVERT: t 8 ASP cc_start: 0.9622 (m-30) cc_final: 0.9345 (m-30) REVERT: t 10 GLU cc_start: 0.9556 (mm-30) cc_final: 0.9171 (mm-30) REVERT: t 13 LYS cc_start: 0.9734 (mttt) cc_final: 0.9492 (mtpp) REVERT: t 27 LYS cc_start: 0.9390 (tttt) cc_final: 0.9094 (ptmm) REVERT: kA 106 GLU cc_start: 0.9535 (tp30) cc_final: 0.9275 (tp30) REVERT: kA 117 LYS cc_start: 0.9786 (mmmm) cc_final: 0.9502 (mtpp) REVERT: kA 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.8977 (mt-10) REVERT: kA 124 GLU cc_start: 0.9510 (mm-30) cc_final: 0.9218 (mm-30) REVERT: kA 125 ILE cc_start: 0.9637 (mm) cc_final: 0.9321 (pt) REVERT: kA 127 LYS cc_start: 0.9523 (tppp) cc_final: 0.9323 (tppp) REVERT: u 6 GLU cc_start: 0.9252 (tp30) cc_final: 0.8255 (tp30) REVERT: u 10 GLU cc_start: 0.9610 (mm-30) cc_final: 0.8932 (mm-30) REVERT: u 19 LEU cc_start: 0.9385 (mm) cc_final: 0.9092 (mm) REVERT: u 20 GLU cc_start: 0.9112 (tm-30) cc_final: 0.8856 (tm-30) REVERT: lA 119 LEU cc_start: 0.9455 (mt) cc_final: 0.9236 (mt) REVERT: lA 120 GLU cc_start: 0.9663 (mt-10) cc_final: 0.9178 (mt-10) REVERT: lA 124 GLU cc_start: 0.9338 (tm-30) cc_final: 0.9055 (pp20) REVERT: lA 127 LYS cc_start: 0.9515 (tppp) cc_final: 0.9271 (tppp) REVERT: v 6 GLU cc_start: 0.9333 (tp30) cc_final: 0.8631 (tp30) REVERT: v 10 GLU cc_start: 0.9680 (mm-30) cc_final: 0.9085 (mm-30) REVERT: v 13 LYS cc_start: 0.9778 (mttt) cc_final: 0.9521 (mtpp) REVERT: v 24 GLU cc_start: 0.9189 (tm-30) cc_final: 0.8842 (tm-30) REVERT: v 27 LYS cc_start: 0.9417 (tttt) cc_final: 0.9069 (ptmm) REVERT: mA 106 GLU cc_start: 0.9559 (tp30) cc_final: 0.9351 (tp30) REVERT: mA 120 GLU cc_start: 0.9631 (mt-10) cc_final: 0.9385 (tp30) REVERT: mA 127 LYS cc_start: 0.9477 (tppp) cc_final: 0.9250 (tppp) REVERT: w 10 GLU cc_start: 0.9654 (mm-30) cc_final: 0.9399 (mm-30) REVERT: w 27 LYS cc_start: 0.9303 (tttt) cc_final: 0.9046 (ptmm) REVERT: nA 110 GLU cc_start: 0.9558 (mt-10) cc_final: 0.9238 (tp30) REVERT: nA 113 LYS cc_start: 0.9513 (mttt) cc_final: 0.9304 (mtpp) REVERT: nA 127 LYS cc_start: 0.9416 (tppp) cc_final: 0.9158 (mptt) REVERT: x 10 GLU cc_start: 0.9719 (mm-30) cc_final: 0.9398 (mm-30) REVERT: x 15 TYR cc_start: 0.9578 (t80) cc_final: 0.9359 (t80) REVERT: x 24 GLU cc_start: 0.9599 (tp30) cc_final: 0.8835 (tm-30) REVERT: oA 106 GLU cc_start: 0.9535 (tp30) cc_final: 0.9327 (tp30) REVERT: oA 120 GLU cc_start: 0.9541 (mt-10) cc_final: 0.9237 (tp30) REVERT: oA 125 ILE cc_start: 0.9569 (mm) cc_final: 0.9212 (pt) REVERT: y 10 GLU cc_start: 0.9669 (mm-30) cc_final: 0.9048 (mm-30) REVERT: y 13 LYS cc_start: 0.9687 (mttt) cc_final: 0.9480 (mtpp) REVERT: y 24 GLU cc_start: 0.9219 (tm-30) cc_final: 0.8839 (tm-30) REVERT: y 27 LYS cc_start: 0.9275 (tttt) cc_final: 0.8958 (ptmm) REVERT: pA 110 GLU cc_start: 0.9413 (tp30) cc_final: 0.9162 (tp30) REVERT: pA 117 LYS cc_start: 0.9757 (mttt) cc_final: 0.9481 (mmmm) REVERT: pA 120 GLU cc_start: 0.9631 (mt-10) cc_final: 0.9169 (mt-10) REVERT: pA 127 LYS cc_start: 0.9460 (tppp) cc_final: 0.9248 (mmtt) REVERT: z 6 GLU cc_start: 0.9447 (tp30) cc_final: 0.8980 (mm-30) REVERT: z 10 GLU cc_start: 0.9705 (mm-30) cc_final: 0.9234 (mm-30) REVERT: z 24 GLU cc_start: 0.9272 (tm-30) cc_final: 0.8910 (tm-30) REVERT: z 27 LYS cc_start: 0.9196 (tttt) cc_final: 0.8941 (ptmm) REVERT: qA 110 GLU cc_start: 0.9420 (tt0) cc_final: 0.9040 (tp30) REVERT: qA 120 GLU cc_start: 0.9573 (mt-10) cc_final: 0.9101 (tp30) REVERT: qA 125 ILE cc_start: 0.9547 (mm) cc_final: 0.9236 (pt) REVERT: 1 6 GLU cc_start: 0.9361 (tp30) cc_final: 0.8718 (tp30) REVERT: 1 8 ASP cc_start: 0.9697 (m-30) cc_final: 0.9497 (m-30) REVERT: 1 10 GLU cc_start: 0.9560 (mm-30) cc_final: 0.9082 (mm-30) REVERT: 1 24 GLU cc_start: 0.9622 (tp30) cc_final: 0.9100 (tm-30) REVERT: 1 27 LYS cc_start: 0.9336 (tttt) cc_final: 0.9007 (ptmm) REVERT: rA 106 GLU cc_start: 0.9141 (mm-30) cc_final: 0.8672 (mm-30) REVERT: rA 110 GLU cc_start: 0.9586 (tp30) cc_final: 0.9281 (tp30) REVERT: rA 120 GLU cc_start: 0.9711 (mt-10) cc_final: 0.9318 (tp30) REVERT: rA 127 LYS cc_start: 0.9541 (tppp) cc_final: 0.9190 (mmtt) outliers start: 13 outliers final: 0 residues processed: 1471 average time/residue: 0.3730 time to fit residues: 818.6326 Evaluate side-chains 1129 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1129 time to evaluate : 2.712 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 106 optimal weight: 1.9990 chunk 59 optimal weight: 2.9990 chunk 160 optimal weight: 6.9990 chunk 131 optimal weight: 10.0000 chunk 53 optimal weight: 0.7980 chunk 192 optimal weight: 5.9990 chunk 208 optimal weight: 7.9990 chunk 171 optimal weight: 9.9990 chunk 191 optimal weight: 10.0000 chunk 65 optimal weight: 3.9990 chunk 154 optimal weight: 9.9990 overall best weight: 3.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 5 101 GLN 7 101 GLN 9 101 GLN ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** JA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 101 GLN RA 101 GLN SA 101 GLN TA 101 GLN UA 101 GLN ZA 101 GLN ** bA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** dA 101 GLN hA 101 GLN jA 122 HIS kA 101 GLN mA 101 GLN Total number of N/Q/H flips: 14 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8642 moved from start: 0.3902 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.033 23956 Z= 0.218 Angle : 0.456 4.014 32118 Z= 0.260 Chirality : 0.037 0.128 3922 Planarity : 0.002 0.009 4028 Dihedral : 4.560 57.568 3180 Min Nonbonded Distance : 2.551 Molprobity Statistics. All-atom Clashscore : 7.78 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.21 % Favored : 99.79 % Rotamer: Outliers : 0.00 % Allowed : 4.63 % Favored : 95.37 % 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: 4.74 (0.12), residues: 2862 helix: 3.07 (0.07), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.006 0.001 HISPA 122 TYR 0.018 0.002 TYR T 15 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1416 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1416 time to evaluate : 2.626 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: A 10 GLU cc_start: 0.9670 (mm-30) cc_final: 0.9347 (mm-30) REVERT: A 13 LYS cc_start: 0.9740 (mttt) cc_final: 0.9491 (mtpp) REVERT: A 24 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8788 (tm-30) REVERT: A 27 LYS cc_start: 0.8996 (tttt) cc_final: 0.8679 (ptmm) REVERT: 0 103 LYS cc_start: 0.9073 (mttt) cc_final: 0.8799 (mtpp) REVERT: 0 117 LYS cc_start: 0.9744 (mttt) cc_final: 0.9517 (mmmm) REVERT: 0 120 GLU cc_start: 0.9548 (mt-10) cc_final: 0.8984 (mt-10) REVERT: 0 124 GLU cc_start: 0.8664 (pp20) cc_final: 0.8217 (pp20) REVERT: B 6 GLU cc_start: 0.9344 (tp30) cc_final: 0.8714 (tp30) REVERT: B 10 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9207 (mm-30) REVERT: B 20 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9018 (tm-30) REVERT: B 24 GLU cc_start: 0.9267 (tm-30) cc_final: 0.8592 (tm-30) REVERT: B 27 LYS cc_start: 0.9125 (tttt) cc_final: 0.8798 (ptmm) REVERT: 2 117 LYS cc_start: 0.9767 (mttt) cc_final: 0.9363 (mmmm) REVERT: 2 120 GLU cc_start: 0.9607 (mt-10) cc_final: 0.9114 (mt-10) REVERT: 2 124 GLU cc_start: 0.8681 (pp20) cc_final: 0.8372 (pp20) REVERT: C 6 GLU cc_start: 0.9293 (tp30) cc_final: 0.8789 (tp30) REVERT: C 10 GLU cc_start: 0.9654 (mm-30) cc_final: 0.9218 (mm-30) REVERT: C 24 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8643 (tm-30) REVERT: C 27 LYS cc_start: 0.9193 (tttt) cc_final: 0.8978 (ptmm) REVERT: 3 117 LYS cc_start: 0.9743 (mttm) cc_final: 0.9454 (mmmm) REVERT: 3 120 GLU cc_start: 0.9621 (mt-10) cc_final: 0.9067 (pt0) REVERT: 3 124 GLU cc_start: 0.8664 (pp20) cc_final: 0.8139 (pp20) REVERT: 3 125 ILE cc_start: 0.9527 (mm) cc_final: 0.9249 (mm) REVERT: D 6 GLU cc_start: 0.9197 (tp30) cc_final: 0.8872 (tp30) REVERT: D 24 GLU cc_start: 0.9369 (tm-30) cc_final: 0.8856 (tm-30) REVERT: D 27 LYS cc_start: 0.9148 (tttt) cc_final: 0.8750 (ptmm) REVERT: 4 110 GLU cc_start: 0.9668 (tt0) cc_final: 0.9104 (tp30) REVERT: 4 120 GLU cc_start: 0.9588 (mt-10) cc_final: 0.9146 (mt-10) REVERT: 4 125 ILE cc_start: 0.9564 (mm) cc_final: 0.9237 (pt) REVERT: E 6 GLU cc_start: 0.9331 (tp30) cc_final: 0.8867 (tp30) REVERT: E 15 TYR cc_start: 0.9479 (t80) cc_final: 0.9250 (t80) REVERT: E 24 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8720 (tm-30) REVERT: E 27 LYS cc_start: 0.9173 (tttt) cc_final: 0.8859 (ptmm) REVERT: 5 106 GLU cc_start: 0.9398 (tp30) cc_final: 0.9173 (tp30) REVERT: 5 117 LYS cc_start: 0.9783 (mttt) cc_final: 0.9408 (mmmm) REVERT: 5 119 LEU cc_start: 0.9450 (mt) cc_final: 0.9235 (mt) REVERT: 5 120 GLU cc_start: 0.9598 (mt-10) cc_final: 0.9187 (pt0) REVERT: 5 125 ILE cc_start: 0.9577 (mm) cc_final: 0.9178 (pt) REVERT: F 6 GLU cc_start: 0.9317 (tp30) cc_final: 0.8674 (tp30) REVERT: F 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9218 (mm-30) REVERT: F 24 GLU cc_start: 0.9156 (tm-30) cc_final: 0.8814 (tm-30) REVERT: F 27 LYS cc_start: 0.9333 (tttt) cc_final: 0.9035 (ptmm) REVERT: 6 106 GLU cc_start: 0.9388 (tp30) cc_final: 0.8901 (tp30) REVERT: 6 110 GLU cc_start: 0.9614 (mt-10) cc_final: 0.9255 (tp30) REVERT: 6 117 LYS cc_start: 0.9746 (mttt) cc_final: 0.9460 (mmmm) REVERT: 6 120 GLU cc_start: 0.9515 (mt-10) cc_final: 0.9198 (pt0) REVERT: 6 125 ILE cc_start: 0.9615 (tp) cc_final: 0.9386 (pt) REVERT: G 6 GLU cc_start: 0.9255 (tp30) cc_final: 0.8806 (tp30) REVERT: G 10 GLU cc_start: 0.9675 (mm-30) cc_final: 0.9282 (mm-30) REVERT: G 13 LYS cc_start: 0.9716 (mttt) cc_final: 0.9413 (mtpp) REVERT: G 24 GLU cc_start: 0.9238 (tm-30) cc_final: 0.8573 (tm-30) REVERT: G 27 LYS cc_start: 0.9329 (tttt) cc_final: 0.8972 (ptmm) REVERT: 7 110 GLU cc_start: 0.9527 (mt-10) cc_final: 0.9265 (tp30) REVERT: 7 120 GLU cc_start: 0.9539 (tp30) cc_final: 0.8988 (pt0) REVERT: H 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.8961 (mm-30) REVERT: H 13 LYS cc_start: 0.9763 (mttt) cc_final: 0.9346 (mtmm) REVERT: H 20 GLU cc_start: 0.9158 (tm-30) cc_final: 0.8902 (tm-30) REVERT: 8 103 LYS cc_start: 0.9377 (mtpp) cc_final: 0.9161 (mtmm) REVERT: 8 117 LYS cc_start: 0.9786 (mmmm) cc_final: 0.9466 (mmmm) REVERT: 8 120 GLU cc_start: 0.9651 (mt-10) cc_final: 0.9170 (mt-10) REVERT: 8 124 GLU cc_start: 0.8792 (pp20) cc_final: 0.8521 (pp20) REVERT: 8 127 LYS cc_start: 0.9102 (tppt) cc_final: 0.8888 (tppt) REVERT: I 6 GLU cc_start: 0.9328 (tp30) cc_final: 0.8387 (tp30) REVERT: I 10 GLU cc_start: 0.9649 (mm-30) cc_final: 0.8963 (mm-30) REVERT: I 13 LYS cc_start: 0.9729 (mttt) cc_final: 0.9474 (mtpp) REVERT: I 20 GLU cc_start: 0.9231 (tm-30) cc_final: 0.8926 (tm-30) REVERT: I 29 GLN cc_start: 0.8745 (mt0) cc_final: 0.8515 (tp-100) REVERT: 9 110 GLU cc_start: 0.9599 (tt0) cc_final: 0.8773 (tp30) REVERT: 9 117 LYS cc_start: 0.9736 (mttt) cc_final: 0.9426 (mmmm) REVERT: 9 120 GLU cc_start: 0.9458 (mt-10) cc_final: 0.8873 (mt-10) REVERT: 9 124 GLU cc_start: 0.9438 (mm-30) cc_final: 0.9131 (mm-30) REVERT: J 6 GLU cc_start: 0.9250 (tp30) cc_final: 0.8758 (tp30) REVERT: J 10 GLU cc_start: 0.9665 (mm-30) cc_final: 0.9413 (mm-30) REVERT: J 20 GLU cc_start: 0.9185 (tm-30) cc_final: 0.8855 (tm-30) REVERT: J 27 LYS cc_start: 0.9293 (tttt) cc_final: 0.9045 (ttpt) REVERT: AA 120 GLU cc_start: 0.9615 (mt-10) cc_final: 0.9045 (pt0) REVERT: K 6 GLU cc_start: 0.9295 (tp30) cc_final: 0.8414 (tp30) REVERT: K 10 GLU cc_start: 0.9631 (mm-30) cc_final: 0.9122 (mm-30) REVERT: K 13 LYS cc_start: 0.9723 (mtpp) cc_final: 0.9514 (mtpp) REVERT: K 19 LEU cc_start: 0.9382 (mm) cc_final: 0.9108 (mm) REVERT: K 27 LYS cc_start: 0.9086 (tttt) cc_final: 0.8828 (ptmm) REVERT: BA 120 GLU cc_start: 0.9591 (mt-10) cc_final: 0.9111 (mt-10) REVERT: BA 124 GLU cc_start: 0.8601 (pp20) cc_final: 0.8191 (pp20) REVERT: BA 125 ILE cc_start: 0.9495 (mm) cc_final: 0.9167 (pt) REVERT: L 6 GLU cc_start: 0.9319 (tp30) cc_final: 0.8661 (tp30) REVERT: L 10 GLU cc_start: 0.9560 (mm-30) cc_final: 0.9179 (mm-30) REVERT: L 20 GLU cc_start: 0.9106 (tm-30) cc_final: 0.8839 (tm-30) REVERT: L 27 LYS cc_start: 0.9341 (tttt) cc_final: 0.9021 (ptmm) REVERT: CA 117 LYS cc_start: 0.9808 (mttt) cc_final: 0.9477 (mmmm) REVERT: CA 120 GLU cc_start: 0.9601 (mt-10) cc_final: 0.9072 (mp0) REVERT: CA 125 ILE cc_start: 0.9651 (tp) cc_final: 0.9295 (pt) REVERT: M 6 GLU cc_start: 0.9255 (tp30) cc_final: 0.8733 (tp30) REVERT: M 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9186 (mm-30) REVERT: M 13 LYS cc_start: 0.9704 (mttt) cc_final: 0.9413 (mtpp) REVERT: M 24 GLU cc_start: 0.9338 (tm-30) cc_final: 0.8759 (tm-30) REVERT: M 27 LYS cc_start: 0.9169 (tttt) cc_final: 0.8887 (ptmm) REVERT: DA 110 GLU cc_start: 0.9529 (mt-10) cc_final: 0.9260 (tp30) REVERT: DA 125 ILE cc_start: 0.9521 (mm) cc_final: 0.9263 (pt) REVERT: DA 127 LYS cc_start: 0.9481 (tppp) cc_final: 0.9237 (tppp) REVERT: N 6 GLU cc_start: 0.9374 (tp30) cc_final: 0.8748 (tp30) REVERT: N 10 GLU cc_start: 0.9644 (mm-30) cc_final: 0.9120 (mm-30) REVERT: N 24 GLU cc_start: 0.9167 (tm-30) cc_final: 0.8925 (tm-30) REVERT: N 27 LYS cc_start: 0.9267 (tttt) cc_final: 0.8942 (ptmm) REVERT: EA 106 GLU cc_start: 0.9488 (tp30) cc_final: 0.9177 (tp30) REVERT: EA 113 LYS cc_start: 0.9599 (mttt) cc_final: 0.9390 (mtpp) REVERT: EA 117 LYS cc_start: 0.9768 (mttt) cc_final: 0.9474 (mmmm) REVERT: EA 120 GLU cc_start: 0.9555 (mt-10) cc_final: 0.9109 (mt-10) REVERT: EA 124 GLU cc_start: 0.8847 (pp20) cc_final: 0.8528 (pp20) REVERT: EA 127 LYS cc_start: 0.9505 (tppp) cc_final: 0.9298 (tppp) REVERT: O 6 GLU cc_start: 0.9373 (tp30) cc_final: 0.8593 (tp30) REVERT: O 10 GLU cc_start: 0.9650 (mm-30) cc_final: 0.9022 (mm-30) REVERT: O 13 LYS cc_start: 0.9668 (mttt) cc_final: 0.9342 (mtpp) REVERT: O 24 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8723 (tm-30) REVERT: O 27 LYS cc_start: 0.9186 (tttt) cc_final: 0.8942 (ptmm) REVERT: FA 117 LYS cc_start: 0.9664 (mmmm) cc_final: 0.9356 (mmmm) REVERT: FA 120 GLU cc_start: 0.9532 (mt-10) cc_final: 0.9170 (mt-10) REVERT: P 10 GLU cc_start: 0.9602 (mm-30) cc_final: 0.9366 (mm-30) REVERT: P 13 LYS cc_start: 0.9747 (mttt) cc_final: 0.9546 (mtpp) REVERT: P 24 GLU cc_start: 0.9298 (tm-30) cc_final: 0.8672 (tm-30) REVERT: P 27 LYS cc_start: 0.9220 (tttt) cc_final: 0.8922 (ptmm) REVERT: GA 117 LYS cc_start: 0.9747 (mttt) cc_final: 0.9480 (mmmm) REVERT: GA 120 GLU cc_start: 0.9497 (mt-10) cc_final: 0.9200 (mt-10) REVERT: Q 6 GLU cc_start: 0.9257 (tp30) cc_final: 0.8549 (tp30) REVERT: Q 10 GLU cc_start: 0.9589 (mm-30) cc_final: 0.8906 (mm-30) REVERT: Q 13 LYS cc_start: 0.9741 (mttt) cc_final: 0.9395 (mtmm) REVERT: Q 20 GLU cc_start: 0.9291 (tm-30) cc_final: 0.8998 (tm-30) REVERT: Q 24 GLU cc_start: 0.9349 (tm-30) cc_final: 0.8800 (tm-30) REVERT: Q 27 LYS cc_start: 0.9162 (tttt) cc_final: 0.8827 (ptmm) REVERT: HA 120 GLU cc_start: 0.9631 (mt-10) cc_final: 0.9081 (pt0) REVERT: HA 125 ILE cc_start: 0.9385 (mm) cc_final: 0.9156 (pt) REVERT: R 6 GLU cc_start: 0.9449 (tp30) cc_final: 0.9244 (mm-30) REVERT: R 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9303 (mm-30) REVERT: R 20 GLU cc_start: 0.9234 (tm-30) cc_final: 0.8903 (tm-30) REVERT: R 24 GLU cc_start: 0.9288 (tm-30) cc_final: 0.8908 (tm-30) REVERT: R 27 LYS cc_start: 0.9164 (tttt) cc_final: 0.8927 (ptmm) REVERT: IA 106 GLU cc_start: 0.9538 (tp30) cc_final: 0.9331 (tp30) REVERT: IA 110 GLU cc_start: 0.9590 (tt0) cc_final: 0.8803 (tp30) REVERT: IA 117 LYS cc_start: 0.9813 (mttt) cc_final: 0.9454 (mmmm) REVERT: IA 120 GLU cc_start: 0.9645 (mt-10) cc_final: 0.9122 (pt0) REVERT: IA 124 GLU cc_start: 0.8927 (pp20) cc_final: 0.8457 (pp20) REVERT: IA 125 ILE cc_start: 0.9615 (tp) cc_final: 0.9384 (pt) REVERT: S 6 GLU cc_start: 0.9283 (tp30) cc_final: 0.8639 (tp30) REVERT: S 10 GLU cc_start: 0.9614 (mm-30) cc_final: 0.9042 (mm-30) REVERT: S 13 LYS cc_start: 0.9719 (mttt) cc_final: 0.9450 (mtpp) REVERT: S 20 GLU cc_start: 0.9104 (tm-30) cc_final: 0.8749 (tm-30) REVERT: JA 120 GLU cc_start: 0.9608 (mt-10) cc_final: 0.9163 (tp30) REVERT: JA 124 GLU cc_start: 0.8897 (pp20) cc_final: 0.8600 (pp20) REVERT: JA 125 ILE cc_start: 0.9591 (mm) cc_final: 0.9258 (pt) REVERT: JA 127 LYS cc_start: 0.9517 (tppp) cc_final: 0.9288 (tppt) REVERT: T 6 GLU cc_start: 0.9243 (tp30) cc_final: 0.8858 (tp30) REVERT: T 20 GLU cc_start: 0.9294 (tm-30) cc_final: 0.8938 (tm-30) REVERT: KA 103 LYS cc_start: 0.9256 (mtpp) cc_final: 0.8816 (mtmm) REVERT: KA 106 GLU cc_start: 0.9524 (tp30) cc_final: 0.9273 (tp30) REVERT: KA 117 LYS cc_start: 0.9804 (mttt) cc_final: 0.9417 (mmmm) REVERT: KA 120 GLU cc_start: 0.9566 (mt-10) cc_final: 0.9140 (mt-10) REVERT: KA 124 GLU cc_start: 0.9425 (tm-30) cc_final: 0.9123 (tm-30) REVERT: U 10 GLU cc_start: 0.9676 (mm-30) cc_final: 0.9371 (mm-30) REVERT: U 20 GLU cc_start: 0.9272 (tm-30) cc_final: 0.8898 (tm-30) REVERT: U 24 GLU cc_start: 0.9264 (tm-30) cc_final: 0.8778 (tm-30) REVERT: LA 106 GLU cc_start: 0.9518 (tp30) cc_final: 0.9193 (tp30) REVERT: LA 117 LYS cc_start: 0.9764 (mmmm) cc_final: 0.9428 (mmmm) REVERT: LA 120 GLU cc_start: 0.9549 (mt-10) cc_final: 0.8910 (pt0) REVERT: LA 124 GLU cc_start: 0.9434 (mm-30) cc_final: 0.9084 (mm-30) REVERT: LA 125 ILE cc_start: 0.9622 (mm) cc_final: 0.9380 (pt) REVERT: V 6 GLU cc_start: 0.9336 (tp30) cc_final: 0.8750 (tp30) REVERT: V 8 ASP cc_start: 0.9534 (m-30) cc_final: 0.9273 (m-30) REVERT: V 10 GLU cc_start: 0.9651 (mm-30) cc_final: 0.9317 (mm-30) REVERT: V 20 GLU cc_start: 0.9281 (tm-30) cc_final: 0.9035 (tm-30) REVERT: V 24 GLU cc_start: 0.9223 (tm-30) cc_final: 0.8940 (tm-30) REVERT: V 27 LYS cc_start: 0.9271 (tttt) cc_final: 0.8830 (ptmm) REVERT: W 6 GLU cc_start: 0.9234 (tp30) cc_final: 0.8616 (tp30) REVERT: W 8 ASP cc_start: 0.9613 (m-30) cc_final: 0.9400 (m-30) REVERT: W 10 GLU cc_start: 0.9670 (mm-30) cc_final: 0.9209 (mm-30) REVERT: W 13 LYS cc_start: 0.9725 (mttt) cc_final: 0.9479 (mtpp) REVERT: W 24 GLU cc_start: 0.9090 (tm-30) cc_final: 0.8719 (tm-30) REVERT: W 27 LYS cc_start: 0.9295 (tttt) cc_final: 0.9045 (ptmm) REVERT: NA 106 GLU cc_start: 0.9534 (tp30) cc_final: 0.9207 (tp30) REVERT: NA 110 GLU cc_start: 0.9424 (tp30) cc_final: 0.9219 (tp30) REVERT: NA 117 LYS cc_start: 0.9761 (mttt) cc_final: 0.9308 (mmmm) REVERT: NA 120 GLU cc_start: 0.9616 (mt-10) cc_final: 0.9213 (pt0) REVERT: X 24 GLU cc_start: 0.9237 (tm-30) cc_final: 0.9016 (tm-30) REVERT: X 27 LYS cc_start: 0.9024 (tttt) cc_final: 0.8602 (ptmm) REVERT: OA 103 LYS cc_start: 0.8909 (mttt) cc_final: 0.8402 (mtpp) REVERT: OA 117 LYS cc_start: 0.9649 (mmmm) cc_final: 0.9380 (mmmm) REVERT: OA 120 GLU cc_start: 0.9490 (mt-10) cc_final: 0.8823 (mt-10) REVERT: OA 124 GLU cc_start: 0.8979 (pp20) cc_final: 0.8506 (pp20) REVERT: OA 125 ILE cc_start: 0.9614 (tp) cc_final: 0.9339 (pt) REVERT: Y 6 GLU cc_start: 0.9281 (tp30) cc_final: 0.8741 (tp30) REVERT: Y 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.9249 (mm-30) REVERT: Y 13 LYS cc_start: 0.9711 (mttt) cc_final: 0.9467 (mtpp) REVERT: Y 20 GLU cc_start: 0.9354 (tm-30) cc_final: 0.9153 (tm-30) REVERT: Y 24 GLU cc_start: 0.9371 (tm-30) cc_final: 0.8879 (tm-30) REVERT: Y 27 LYS cc_start: 0.9171 (tttt) cc_final: 0.8855 (ptmm) REVERT: PA 120 GLU cc_start: 0.9534 (mt-10) cc_final: 0.9004 (pt0) REVERT: PA 124 GLU cc_start: 0.9066 (pp20) cc_final: 0.8714 (pp20) REVERT: PA 125 ILE cc_start: 0.9563 (tp) cc_final: 0.9343 (pt) REVERT: PA 127 LYS cc_start: 0.9437 (tppp) cc_final: 0.9158 (tppp) REVERT: Z 6 GLU cc_start: 0.9279 (tp30) cc_final: 0.8879 (tp30) REVERT: Z 10 GLU cc_start: 0.9650 (mm-30) cc_final: 0.9380 (mm-30) REVERT: Z 13 LYS cc_start: 0.9731 (mttt) cc_final: 0.9420 (mtpp) REVERT: Z 24 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8657 (tm-30) REVERT: Z 27 LYS cc_start: 0.9250 (tttt) cc_final: 0.9016 (ptmm) REVERT: QA 106 GLU cc_start: 0.9379 (tp30) cc_final: 0.8933 (tp30) REVERT: QA 110 GLU cc_start: 0.9582 (tt0) cc_final: 0.8892 (tp30) REVERT: QA 120 GLU cc_start: 0.9612 (mt-10) cc_final: 0.9180 (pt0) REVERT: a 6 GLU cc_start: 0.9354 (tp30) cc_final: 0.8566 (tp30) REVERT: a 10 GLU cc_start: 0.9612 (mm-30) cc_final: 0.9051 (mm-30) REVERT: a 13 LYS cc_start: 0.9760 (mttt) cc_final: 0.9541 (mtpp) REVERT: a 20 GLU cc_start: 0.9231 (tm-30) cc_final: 0.8928 (tm-30) REVERT: a 24 GLU cc_start: 0.9252 (tm-30) cc_final: 0.8407 (tm-30) REVERT: RA 110 GLU cc_start: 0.9312 (tp30) cc_final: 0.9036 (tp30) REVERT: RA 117 LYS cc_start: 0.9789 (mttt) cc_final: 0.9406 (mmmm) REVERT: RA 120 GLU cc_start: 0.9606 (mt-10) cc_final: 0.9128 (mt-10) REVERT: RA 125 ILE cc_start: 0.9637 (tp) cc_final: 0.9386 (tp) REVERT: RA 129 GLN cc_start: 0.8763 (mt0) cc_final: 0.8445 (mp10) REVERT: b 6 GLU cc_start: 0.9358 (tp30) cc_final: 0.9077 (mm-30) REVERT: b 10 GLU cc_start: 0.9669 (mm-30) cc_final: 0.9296 (mm-30) REVERT: b 15 TYR cc_start: 0.9442 (t80) cc_final: 0.9203 (t80) REVERT: b 25 ILE cc_start: 0.9180 (mt) cc_final: 0.8919 (mt) REVERT: b 29 GLN cc_start: 0.8726 (mt0) cc_final: 0.8522 (tp-100) REVERT: SA 120 GLU cc_start: 0.9146 (tp30) cc_final: 0.8696 (tp30) REVERT: SA 124 GLU cc_start: 0.9477 (mm-30) cc_final: 0.9251 (mm-30) REVERT: c 6 GLU cc_start: 0.9238 (tp30) cc_final: 0.8573 (tp30) REVERT: c 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.9224 (mm-30) REVERT: c 20 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8885 (tm-30) REVERT: c 24 GLU cc_start: 0.9263 (tm-30) cc_final: 0.8567 (tm-30) REVERT: c 27 LYS cc_start: 0.9285 (tttt) cc_final: 0.8955 (ptmm) REVERT: TA 106 GLU cc_start: 0.9569 (tp30) cc_final: 0.9329 (tp30) REVERT: TA 110 GLU cc_start: 0.9270 (tt0) cc_final: 0.8981 (tp30) REVERT: d 6 GLU cc_start: 0.9310 (tp30) cc_final: 0.8515 (tp30) REVERT: d 10 GLU cc_start: 0.9649 (mm-30) cc_final: 0.9198 (mm-30) REVERT: d 13 LYS cc_start: 0.9771 (mttt) cc_final: 0.9506 (mtpp) REVERT: d 20 GLU cc_start: 0.9173 (tm-30) cc_final: 0.8938 (tm-30) REVERT: d 27 LYS cc_start: 0.9410 (tttt) cc_final: 0.9170 (ttmt) REVERT: UA 120 GLU cc_start: 0.9607 (mt-10) cc_final: 0.9160 (pt0) REVERT: UA 127 LYS cc_start: 0.9400 (tppp) cc_final: 0.9143 (tppt) REVERT: e 6 GLU cc_start: 0.9466 (tp30) cc_final: 0.9161 (mm-30) REVERT: e 10 GLU cc_start: 0.9658 (mm-30) cc_final: 0.9274 (mm-30) REVERT: e 13 LYS cc_start: 0.9754 (mttt) cc_final: 0.9458 (mtpp) REVERT: VA 106 GLU cc_start: 0.9568 (tp30) cc_final: 0.9356 (tp30) REVERT: VA 110 GLU cc_start: 0.9637 (tp30) cc_final: 0.9368 (tp30) REVERT: VA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9012 (mt-10) REVERT: VA 124 GLU cc_start: 0.8828 (pp20) cc_final: 0.8077 (pp20) REVERT: VA 127 LYS cc_start: 0.9525 (tppp) cc_final: 0.9206 (tppp) REVERT: f 10 GLU cc_start: 0.9651 (mm-30) cc_final: 0.9375 (mm-30) REVERT: f 20 GLU cc_start: 0.9286 (tm-30) cc_final: 0.9075 (tm-30) REVERT: f 24 GLU cc_start: 0.9116 (tm-30) cc_final: 0.8879 (tm-30) REVERT: WA 103 LYS cc_start: 0.9288 (mtmm) cc_final: 0.9066 (ptpp) REVERT: WA 110 GLU cc_start: 0.9544 (mt-10) cc_final: 0.9286 (tp30) REVERT: WA 120 GLU cc_start: 0.9601 (mt-10) cc_final: 0.9006 (mt-10) REVERT: WA 124 GLU cc_start: 0.9422 (mm-30) cc_final: 0.9166 (mm-30) REVERT: WA 125 ILE cc_start: 0.9597 (mm) cc_final: 0.9244 (pt) REVERT: WA 127 LYS cc_start: 0.9482 (tppp) cc_final: 0.9256 (tppp) REVERT: g 6 GLU cc_start: 0.9305 (tp30) cc_final: 0.8602 (mm-30) REVERT: g 10 GLU cc_start: 0.9580 (mm-30) cc_final: 0.8888 (mm-30) REVERT: g 27 LYS cc_start: 0.9296 (tttt) cc_final: 0.8965 (ptmm) REVERT: g 29 GLN cc_start: 0.8776 (mt0) cc_final: 0.8369 (tp-100) REVERT: XA 106 GLU cc_start: 0.9486 (tp30) cc_final: 0.9203 (tp30) REVERT: XA 120 GLU cc_start: 0.9597 (mt-10) cc_final: 0.9076 (mt-10) REVERT: XA 124 GLU cc_start: 0.9501 (mm-30) cc_final: 0.9296 (mm-30) REVERT: h 13 LYS cc_start: 0.9724 (mttt) cc_final: 0.9499 (mtpp) REVERT: h 15 TYR cc_start: 0.9478 (t80) cc_final: 0.9235 (t80) REVERT: h 24 GLU cc_start: 0.9235 (tm-30) cc_final: 0.8904 (tm-30) REVERT: h 25 ILE cc_start: 0.8939 (mt) cc_final: 0.8682 (mt) REVERT: h 27 LYS cc_start: 0.9216 (tttt) cc_final: 0.8895 (ptmm) REVERT: YA 103 LYS cc_start: 0.8975 (mttt) cc_final: 0.8695 (mtpp) REVERT: YA 110 GLU cc_start: 0.9668 (tt0) cc_final: 0.9018 (tp30) REVERT: i 10 GLU cc_start: 0.9696 (mm-30) cc_final: 0.9388 (mm-30) REVERT: ZA 120 GLU cc_start: 0.9659 (mt-10) cc_final: 0.8920 (tp30) REVERT: ZA 124 GLU cc_start: 0.9542 (mm-30) cc_final: 0.8513 (mm-30) REVERT: j 6 GLU cc_start: 0.9125 (tp30) cc_final: 0.8129 (tp30) REVERT: j 10 GLU cc_start: 0.9614 (mm-30) cc_final: 0.9041 (mm-30) REVERT: j 24 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8701 (tm-30) REVERT: j 27 LYS cc_start: 0.9348 (tttt) cc_final: 0.9068 (ptmm) REVERT: aA 117 LYS cc_start: 0.9721 (mmmm) cc_final: 0.9385 (mmmm) REVERT: aA 120 GLU cc_start: 0.9660 (mt-10) cc_final: 0.9160 (mt-10) REVERT: aA 124 GLU cc_start: 0.8498 (pp20) cc_final: 0.7906 (pp20) REVERT: aA 125 ILE cc_start: 0.9495 (mm) cc_final: 0.9269 (mm) REVERT: k 6 GLU cc_start: 0.9345 (tp30) cc_final: 0.8604 (tp30) REVERT: k 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9208 (mm-30) REVERT: k 24 GLU cc_start: 0.9294 (tm-30) cc_final: 0.8738 (tm-30) REVERT: k 27 LYS cc_start: 0.9294 (tttt) cc_final: 0.8949 (ptmm) REVERT: bA 106 GLU cc_start: 0.9547 (tp30) cc_final: 0.9293 (tp30) REVERT: bA 110 GLU cc_start: 0.9565 (tp30) cc_final: 0.9256 (tp30) REVERT: bA 120 GLU cc_start: 0.9562 (mt-10) cc_final: 0.9202 (tp30) REVERT: bA 124 GLU cc_start: 0.8886 (pp20) cc_final: 0.8342 (pp20) REVERT: bA 125 ILE cc_start: 0.9584 (tp) cc_final: 0.9290 (pt) REVERT: bA 127 LYS cc_start: 0.9329 (tppp) cc_final: 0.8916 (tppt) REVERT: l 6 GLU cc_start: 0.9288 (tp30) cc_final: 0.8681 (tp30) REVERT: l 10 GLU cc_start: 0.9626 (mm-30) cc_final: 0.9175 (mm-30) REVERT: l 13 LYS cc_start: 0.9716 (mtpp) cc_final: 0.9419 (mtpp) REVERT: l 20 GLU cc_start: 0.9223 (tm-30) cc_final: 0.8841 (tm-30) REVERT: l 24 GLU cc_start: 0.9628 (tp30) cc_final: 0.9310 (mm-30) REVERT: l 27 LYS cc_start: 0.9344 (tttt) cc_final: 0.9003 (ptmm) REVERT: cA 106 GLU cc_start: 0.9611 (tp30) cc_final: 0.9242 (tp30) REVERT: cA 117 LYS cc_start: 0.9774 (mttt) cc_final: 0.9361 (mmmm) REVERT: cA 119 LEU cc_start: 0.9351 (mt) cc_final: 0.9071 (mt) REVERT: cA 120 GLU cc_start: 0.9614 (mt-10) cc_final: 0.9193 (pt0) REVERT: cA 124 GLU cc_start: 0.8830 (pp20) cc_final: 0.8389 (pp20) REVERT: m 6 GLU cc_start: 0.9356 (tp30) cc_final: 0.8746 (tp30) REVERT: m 10 GLU cc_start: 0.9599 (mm-30) cc_final: 0.9143 (mm-30) REVERT: m 13 LYS cc_start: 0.9693 (mtpp) cc_final: 0.9484 (mtpp) REVERT: m 20 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8914 (tm-30) REVERT: m 24 GLU cc_start: 0.9280 (tm-30) cc_final: 0.8697 (tm-30) REVERT: m 27 LYS cc_start: 0.9333 (tttt) cc_final: 0.9044 (ptmm) REVERT: dA 106 GLU cc_start: 0.9465 (tp30) cc_final: 0.9232 (tp30) REVERT: dA 110 GLU cc_start: 0.9644 (tt0) cc_final: 0.8811 (tp30) REVERT: dA 113 LYS cc_start: 0.9587 (mttt) cc_final: 0.9336 (mmmm) REVERT: dA 117 LYS cc_start: 0.9770 (mttt) cc_final: 0.9470 (mmmm) REVERT: dA 120 GLU cc_start: 0.9530 (mt-10) cc_final: 0.9100 (mt-10) REVERT: n 6 GLU cc_start: 0.9201 (tp30) cc_final: 0.8798 (tp30) REVERT: n 20 GLU cc_start: 0.9296 (tm-30) cc_final: 0.9035 (tm-30) REVERT: n 24 GLU cc_start: 0.9217 (tm-30) cc_final: 0.8807 (tm-30) REVERT: eA 117 LYS cc_start: 0.9767 (mmmm) cc_final: 0.9456 (mmmm) REVERT: eA 120 GLU cc_start: 0.9619 (mt-10) cc_final: 0.8966 (mt-10) REVERT: eA 124 GLU cc_start: 0.9487 (mm-30) cc_final: 0.9200 (mm-30) REVERT: eA 127 LYS cc_start: 0.9494 (tppp) cc_final: 0.9283 (tppp) REVERT: o 6 GLU cc_start: 0.9337 (tp30) cc_final: 0.8754 (tp30) REVERT: o 10 GLU cc_start: 0.9596 (mm-30) cc_final: 0.9209 (mm-30) REVERT: o 13 LYS cc_start: 0.9735 (mttt) cc_final: 0.9494 (mtpp) REVERT: o 20 GLU cc_start: 0.9244 (tm-30) cc_final: 0.9027 (tm-30) REVERT: o 24 GLU cc_start: 0.9357 (tm-30) cc_final: 0.8733 (tm-30) REVERT: o 27 LYS cc_start: 0.9129 (tttt) cc_final: 0.8834 (ptmm) REVERT: fA 117 LYS cc_start: 0.9747 (mttt) cc_final: 0.9417 (mmmm) REVERT: fA 120 GLU cc_start: 0.9607 (mt-10) cc_final: 0.8993 (mt-10) REVERT: fA 124 GLU cc_start: 0.9538 (mm-30) cc_final: 0.9245 (mm-30) REVERT: fA 125 ILE cc_start: 0.9598 (mm) cc_final: 0.9337 (pt) REVERT: p 6 GLU cc_start: 0.9270 (tp30) cc_final: 0.8877 (tp30) REVERT: p 24 GLU cc_start: 0.9220 (tm-30) cc_final: 0.8991 (tm-30) REVERT: p 25 ILE cc_start: 0.9053 (mt) cc_final: 0.8841 (mt) REVERT: p 27 LYS cc_start: 0.9392 (tttt) cc_final: 0.9062 (ptmm) REVERT: gA 106 GLU cc_start: 0.9589 (tp30) cc_final: 0.9364 (tp30) REVERT: gA 119 LEU cc_start: 0.9396 (mt) cc_final: 0.9072 (mt) REVERT: gA 120 GLU cc_start: 0.9695 (mt-10) cc_final: 0.9291 (mt-10) REVERT: gA 127 LYS cc_start: 0.9352 (tppp) cc_final: 0.9062 (tppp) REVERT: q 6 GLU cc_start: 0.9218 (tp30) cc_final: 0.8294 (tp30) REVERT: q 10 GLU cc_start: 0.9662 (mm-30) cc_final: 0.8973 (mm-30) REVERT: q 24 GLU cc_start: 0.9083 (tm-30) cc_final: 0.8591 (tm-30) REVERT: q 27 LYS cc_start: 0.9287 (tttt) cc_final: 0.8935 (ptmm) REVERT: hA 106 GLU cc_start: 0.9522 (tp30) cc_final: 0.9062 (tp30) REVERT: hA 117 LYS cc_start: 0.9755 (mttt) cc_final: 0.9458 (mmmm) REVERT: hA 120 GLU cc_start: 0.9546 (mt-10) cc_final: 0.9069 (mt-10) REVERT: hA 124 GLU cc_start: 0.8783 (pp20) cc_final: 0.8049 (pp20) REVERT: hA 125 ILE cc_start: 0.9467 (mm) cc_final: 0.9169 (mm) REVERT: r 1 GLN cc_start: 0.9244 (mt0) cc_final: 0.8978 (tt0) REVERT: r 6 GLU cc_start: 0.9234 (tp30) cc_final: 0.8623 (tp30) REVERT: r 10 GLU cc_start: 0.9633 (mm-30) cc_final: 0.9285 (mm-30) REVERT: r 13 LYS cc_start: 0.9680 (mttt) cc_final: 0.9373 (mtpp) REVERT: r 27 LYS cc_start: 0.9405 (tttt) cc_final: 0.9181 (ptmm) REVERT: iA 110 GLU cc_start: 0.9432 (tp30) cc_final: 0.9182 (tp30) REVERT: iA 125 ILE cc_start: 0.9512 (mm) cc_final: 0.9179 (pt) REVERT: s 6 GLU cc_start: 0.9281 (tp30) cc_final: 0.8413 (tp30) REVERT: s 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9168 (mm-30) REVERT: s 20 GLU cc_start: 0.9221 (tm-30) cc_final: 0.9014 (tm-30) REVERT: s 24 GLU cc_start: 0.9131 (tm-30) cc_final: 0.8375 (tm-30) REVERT: jA 120 GLU cc_start: 0.9676 (mt-10) cc_final: 0.9196 (mt-10) REVERT: jA 124 GLU cc_start: 0.8837 (pp20) cc_final: 0.8512 (pp20) REVERT: t 6 GLU cc_start: 0.9260 (tp30) cc_final: 0.8462 (tp30) REVERT: t 8 ASP cc_start: 0.9622 (m-30) cc_final: 0.9366 (m-30) REVERT: t 10 GLU cc_start: 0.9565 (mm-30) cc_final: 0.8986 (mm-30) REVERT: t 25 ILE cc_start: 0.8881 (mt) cc_final: 0.8658 (mt) REVERT: t 27 LYS cc_start: 0.9410 (tttt) cc_final: 0.9153 (ptmm) REVERT: kA 106 GLU cc_start: 0.9605 (tp30) cc_final: 0.9355 (tp30) REVERT: kA 120 GLU cc_start: 0.9568 (mt-10) cc_final: 0.8996 (mt-10) REVERT: kA 124 GLU cc_start: 0.9512 (mm-30) cc_final: 0.9245 (mm-30) REVERT: u 6 GLU cc_start: 0.9239 (tp30) cc_final: 0.8227 (tp30) REVERT: u 10 GLU cc_start: 0.9581 (mm-30) cc_final: 0.8921 (mm-30) REVERT: u 20 GLU cc_start: 0.9158 (tm-30) cc_final: 0.8887 (tm-30) REVERT: lA 106 GLU cc_start: 0.9120 (pm20) cc_final: 0.8795 (pm20) REVERT: lA 110 GLU cc_start: 0.9603 (tt0) cc_final: 0.8956 (tp30) REVERT: lA 119 LEU cc_start: 0.9455 (mt) cc_final: 0.9199 (mt) REVERT: lA 120 GLU cc_start: 0.9663 (mt-10) cc_final: 0.9134 (mt-10) REVERT: lA 124 GLU cc_start: 0.9290 (tm-30) cc_final: 0.9015 (pp20) REVERT: lA 127 LYS cc_start: 0.9499 (tppp) cc_final: 0.9248 (tppp) REVERT: v 6 GLU cc_start: 0.9317 (tp30) cc_final: 0.8617 (tp30) REVERT: v 10 GLU cc_start: 0.9681 (mm-30) cc_final: 0.9073 (mm-30) REVERT: v 13 LYS cc_start: 0.9782 (mttt) cc_final: 0.9523 (mtpp) REVERT: v 24 GLU cc_start: 0.9312 (tm-30) cc_final: 0.8923 (tm-30) REVERT: w 24 GLU cc_start: 0.9563 (tp30) cc_final: 0.9300 (tm-30) REVERT: w 27 LYS cc_start: 0.9250 (tttt) cc_final: 0.9033 (ptmm) REVERT: nA 110 GLU cc_start: 0.9588 (mt-10) cc_final: 0.9235 (tp30) REVERT: nA 117 LYS cc_start: 0.9712 (mttm) cc_final: 0.9479 (mtpp) REVERT: nA 120 GLU cc_start: 0.9540 (mt-10) cc_final: 0.9084 (mt-10) REVERT: nA 127 LYS cc_start: 0.9364 (tppp) cc_final: 0.9124 (mptt) REVERT: x 10 GLU cc_start: 0.9711 (mm-30) cc_final: 0.9411 (mm-30) REVERT: x 15 TYR cc_start: 0.9566 (t80) cc_final: 0.9356 (t80) REVERT: x 24 GLU cc_start: 0.9565 (tp30) cc_final: 0.8815 (tm-30) REVERT: x 27 LYS cc_start: 0.9354 (tttt) cc_final: 0.9039 (ptmm) REVERT: oA 106 GLU cc_start: 0.9651 (tp30) cc_final: 0.9371 (tp30) REVERT: oA 110 GLU cc_start: 0.9437 (tt0) cc_final: 0.9118 (tp30) REVERT: oA 125 ILE cc_start: 0.9556 (mm) cc_final: 0.9151 (pt) REVERT: y 8 ASP cc_start: 0.9758 (m-30) cc_final: 0.9528 (m-30) REVERT: y 10 GLU cc_start: 0.9716 (mm-30) cc_final: 0.9430 (mm-30) REVERT: y 13 LYS cc_start: 0.9703 (mttt) cc_final: 0.9445 (mtpp) REVERT: y 24 GLU cc_start: 0.9346 (tm-30) cc_final: 0.9060 (tm-30) REVERT: pA 110 GLU cc_start: 0.9445 (tp30) cc_final: 0.9190 (tp30) REVERT: pA 117 LYS cc_start: 0.9764 (mttt) cc_final: 0.9360 (mmmm) REVERT: pA 120 GLU cc_start: 0.9637 (mt-10) cc_final: 0.9134 (pt0) REVERT: pA 127 LYS cc_start: 0.9436 (tppp) cc_final: 0.9236 (mmtt) REVERT: z 6 GLU cc_start: 0.9449 (tp30) cc_final: 0.8828 (mm-30) REVERT: z 10 GLU cc_start: 0.9704 (mm-30) cc_final: 0.9182 (mm-30) REVERT: z 24 GLU cc_start: 0.9380 (tm-30) cc_final: 0.8979 (tm-30) REVERT: z 27 LYS cc_start: 0.9221 (tttt) cc_final: 0.8940 (ptmm) REVERT: qA 110 GLU cc_start: 0.9464 (tt0) cc_final: 0.9073 (tp30) REVERT: qA 120 GLU cc_start: 0.9446 (mt-10) cc_final: 0.9103 (pt0) REVERT: qA 125 ILE cc_start: 0.9626 (mm) cc_final: 0.9360 (mm) REVERT: 1 6 GLU cc_start: 0.9354 (tp30) cc_final: 0.8682 (tp30) REVERT: 1 10 GLU cc_start: 0.9565 (mm-30) cc_final: 0.9023 (mm-30) REVERT: 1 24 GLU cc_start: 0.9603 (tp30) cc_final: 0.9165 (tm-30) REVERT: 1 27 LYS cc_start: 0.9373 (tttt) cc_final: 0.8971 (ptmm) REVERT: rA 106 GLU cc_start: 0.9412 (mm-30) cc_final: 0.9123 (tp30) REVERT: rA 110 GLU cc_start: 0.9599 (tp30) cc_final: 0.9303 (tp30) REVERT: rA 120 GLU cc_start: 0.9705 (mt-10) cc_final: 0.9314 (tp30) REVERT: rA 127 LYS cc_start: 0.9512 (tppp) cc_final: 0.9148 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1416 average time/residue: 0.3653 time to fit residues: 777.7374 Evaluate side-chains 1124 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1124 time to evaluate : 2.807 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 190 optimal weight: 9.9990 chunk 145 optimal weight: 3.9990 chunk 100 optimal weight: 9.9990 chunk 21 optimal weight: 4.9990 chunk 92 optimal weight: 0.8980 chunk 129 optimal weight: 5.9990 chunk 193 optimal weight: 2.9990 chunk 204 optimal weight: 9.9990 chunk 101 optimal weight: 2.9990 chunk 183 optimal weight: 7.9990 chunk 55 optimal weight: 8.9990 overall best weight: 3.1788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: JA 101 GLN OA 101 GLN ** bA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** cA 101 GLN dA 101 GLN ** qA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8653 moved from start: 0.4185 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 23956 Z= 0.212 Angle : 0.453 4.724 32118 Z= 0.260 Chirality : 0.036 0.145 3922 Planarity : 0.002 0.010 4028 Dihedral : 4.368 61.856 3180 Min Nonbonded Distance : 2.493 Molprobity Statistics. All-atom Clashscore : 7.34 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.24 % Favored : 99.76 % Rotamer: Outliers : 0.09 % Allowed : 5.48 % Favored : 94.43 % 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: 5.15 (0.12), residues: 2862 helix: 3.33 (0.07), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.012 0.001 HISHA 122 TYR 0.018 0.001 TYR Q 15 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1386 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1384 time to evaluate : 2.843 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 GLU cc_start: 0.9672 (mm-30) cc_final: 0.9334 (mm-30) REVERT: A 13 LYS cc_start: 0.9741 (mttt) cc_final: 0.9436 (mtpp) REVERT: A 19 LEU cc_start: 0.9439 (mm) cc_final: 0.9118 (mm) REVERT: A 24 GLU cc_start: 0.9267 (tm-30) cc_final: 0.8826 (tm-30) REVERT: A 27 LYS cc_start: 0.9010 (tttt) cc_final: 0.8670 (ptmm) REVERT: 0 103 LYS cc_start: 0.9155 (mttt) cc_final: 0.8907 (mtpp) REVERT: 0 117 LYS cc_start: 0.9751 (mttt) cc_final: 0.9530 (mmmm) REVERT: 0 120 GLU cc_start: 0.9567 (mt-10) cc_final: 0.9039 (mt-10) REVERT: 0 124 GLU cc_start: 0.8616 (pp20) cc_final: 0.8249 (pp20) REVERT: B 6 GLU cc_start: 0.9368 (tp30) cc_final: 0.8720 (tp30) REVERT: B 10 GLU cc_start: 0.9629 (mm-30) cc_final: 0.9217 (mm-30) REVERT: B 20 GLU cc_start: 0.9355 (tm-30) cc_final: 0.9017 (tm-30) REVERT: B 24 GLU cc_start: 0.9276 (tm-30) cc_final: 0.8525 (tm-30) REVERT: B 27 LYS cc_start: 0.9151 (tttt) cc_final: 0.8827 (ptmm) REVERT: 2 106 GLU cc_start: 0.9480 (tp30) cc_final: 0.9250 (tp30) REVERT: 2 117 LYS cc_start: 0.9745 (mttt) cc_final: 0.9345 (mmmm) REVERT: 2 120 GLU cc_start: 0.9642 (mt-10) cc_final: 0.9101 (mt-10) REVERT: 2 125 ILE cc_start: 0.9476 (mm) cc_final: 0.9125 (pt) REVERT: C 6 GLU cc_start: 0.9301 (tp30) cc_final: 0.8660 (tp30) REVERT: C 10 GLU cc_start: 0.9658 (mm-30) cc_final: 0.9109 (mm-30) REVERT: C 24 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8696 (tm-30) REVERT: C 27 LYS cc_start: 0.9163 (tttt) cc_final: 0.8943 (ptmm) REVERT: 3 117 LYS cc_start: 0.9747 (mttm) cc_final: 0.9455 (mmmm) REVERT: 3 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.9076 (pt0) REVERT: 3 124 GLU cc_start: 0.8605 (pp20) cc_final: 0.8349 (pp20) REVERT: D 6 GLU cc_start: 0.9202 (tp30) cc_final: 0.8880 (tp30) REVERT: D 24 GLU cc_start: 0.9392 (tm-30) cc_final: 0.8851 (tm-30) REVERT: D 27 LYS cc_start: 0.9158 (tttt) cc_final: 0.8789 (ptmm) REVERT: 4 110 GLU cc_start: 0.9629 (tt0) cc_final: 0.9084 (tp30) REVERT: 4 119 LEU cc_start: 0.9417 (mt) cc_final: 0.9055 (mt) REVERT: 4 120 GLU cc_start: 0.9622 (mt-10) cc_final: 0.9178 (mt-10) REVERT: 4 125 ILE cc_start: 0.9558 (mm) cc_final: 0.9221 (pt) REVERT: E 6 GLU cc_start: 0.9334 (tp30) cc_final: 0.8869 (tp30) REVERT: E 15 TYR cc_start: 0.9540 (t80) cc_final: 0.9266 (t80) REVERT: E 24 GLU cc_start: 0.9265 (tm-30) cc_final: 0.8576 (tm-30) REVERT: E 27 LYS cc_start: 0.9144 (tttt) cc_final: 0.8844 (ptmm) REVERT: 5 103 LYS cc_start: 0.9380 (mttm) cc_final: 0.9141 (mtmm) REVERT: 5 106 GLU cc_start: 0.9501 (tp30) cc_final: 0.9189 (tp30) REVERT: 5 117 LYS cc_start: 0.9813 (mttt) cc_final: 0.9548 (mmmm) REVERT: 5 120 GLU cc_start: 0.9551 (mt-10) cc_final: 0.9218 (mt-10) REVERT: 5 125 ILE cc_start: 0.9530 (mm) cc_final: 0.9274 (pt) REVERT: F 6 GLU cc_start: 0.9296 (tp30) cc_final: 0.8652 (tp30) REVERT: F 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9240 (mm-30) REVERT: F 24 GLU cc_start: 0.9223 (tm-30) cc_final: 0.8613 (tm-30) REVERT: F 25 ILE cc_start: 0.9024 (mt) cc_final: 0.8822 (mt) REVERT: F 27 LYS cc_start: 0.9284 (tttt) cc_final: 0.9021 (ptmm) REVERT: 6 106 GLU cc_start: 0.9382 (tp30) cc_final: 0.8898 (tp30) REVERT: 6 110 GLU cc_start: 0.9599 (mt-10) cc_final: 0.9247 (tp30) REVERT: 6 117 LYS cc_start: 0.9739 (mttt) cc_final: 0.9469 (mmmm) REVERT: 6 120 GLU cc_start: 0.9518 (mt-10) cc_final: 0.9171 (pt0) REVERT: G 6 GLU cc_start: 0.9285 (tp30) cc_final: 0.8830 (tp30) REVERT: G 10 GLU cc_start: 0.9658 (mm-30) cc_final: 0.9259 (mm-30) REVERT: G 13 LYS cc_start: 0.9724 (mttt) cc_final: 0.9421 (mtpp) REVERT: G 24 GLU cc_start: 0.9088 (tm-30) cc_final: 0.8647 (tm-30) REVERT: G 27 LYS cc_start: 0.9391 (tttt) cc_final: 0.9070 (ptmm) REVERT: 7 125 ILE cc_start: 0.9502 (mm) cc_final: 0.8998 (pt) REVERT: H 10 GLU cc_start: 0.9640 (mm-30) cc_final: 0.8958 (mm-30) REVERT: H 13 LYS cc_start: 0.9766 (mttt) cc_final: 0.9352 (mtmm) REVERT: 8 103 LYS cc_start: 0.9393 (mtpp) cc_final: 0.9130 (mtmm) REVERT: 8 117 LYS cc_start: 0.9785 (mmmm) cc_final: 0.9474 (mmmm) REVERT: 8 120 GLU cc_start: 0.9647 (mt-10) cc_final: 0.9172 (mt-10) REVERT: 8 125 ILE cc_start: 0.9550 (mm) cc_final: 0.9182 (pt) REVERT: I 6 GLU cc_start: 0.9340 (tp30) cc_final: 0.8437 (tp30) REVERT: I 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.8940 (mm-30) REVERT: I 13 LYS cc_start: 0.9730 (mttt) cc_final: 0.9407 (mtpp) REVERT: I 20 GLU cc_start: 0.9265 (tm-30) cc_final: 0.8974 (tm-30) REVERT: 9 110 GLU cc_start: 0.9604 (tt0) cc_final: 0.8896 (tp30) REVERT: 9 117 LYS cc_start: 0.9752 (mttt) cc_final: 0.9361 (mmmm) REVERT: 9 120 GLU cc_start: 0.9449 (mt-10) cc_final: 0.8839 (pt0) REVERT: 9 124 GLU cc_start: 0.9440 (mm-30) cc_final: 0.9141 (mm-30) REVERT: J 6 GLU cc_start: 0.9284 (tp30) cc_final: 0.8803 (tp30) REVERT: J 10 GLU cc_start: 0.9665 (mm-30) cc_final: 0.9408 (mm-30) REVERT: J 20 GLU cc_start: 0.9205 (tm-30) cc_final: 0.8845 (tm-30) REVERT: J 27 LYS cc_start: 0.9325 (tttt) cc_final: 0.9104 (ttpt) REVERT: AA 120 GLU cc_start: 0.9521 (mt-10) cc_final: 0.9138 (pt0) REVERT: AA 125 ILE cc_start: 0.9531 (mm) cc_final: 0.9247 (mm) REVERT: K 6 GLU cc_start: 0.9299 (tp30) cc_final: 0.8447 (tp30) REVERT: K 10 GLU cc_start: 0.9635 (mm-30) cc_final: 0.9148 (mm-30) REVERT: K 19 LEU cc_start: 0.9406 (mm) cc_final: 0.9121 (mm) REVERT: K 20 GLU cc_start: 0.9329 (tm-30) cc_final: 0.8914 (tm-30) REVERT: K 27 LYS cc_start: 0.9129 (tttt) cc_final: 0.8846 (ptmm) REVERT: BA 117 LYS cc_start: 0.9791 (mmmm) cc_final: 0.9448 (mmmm) REVERT: BA 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.9144 (pt0) REVERT: BA 124 GLU cc_start: 0.8586 (pp20) cc_final: 0.8373 (pp20) REVERT: BA 125 ILE cc_start: 0.9495 (mm) cc_final: 0.9185 (pt) REVERT: L 6 GLU cc_start: 0.9310 (tp30) cc_final: 0.8645 (tp30) REVERT: L 10 GLU cc_start: 0.9578 (mm-30) cc_final: 0.9148 (mm-30) REVERT: L 20 GLU cc_start: 0.9154 (tm-30) cc_final: 0.8905 (tm-30) REVERT: L 27 LYS cc_start: 0.9348 (tttt) cc_final: 0.9026 (ptmm) REVERT: CA 117 LYS cc_start: 0.9813 (mttt) cc_final: 0.9571 (mmmm) REVERT: CA 120 GLU cc_start: 0.9598 (mt-10) cc_final: 0.9028 (mt-10) REVERT: CA 125 ILE cc_start: 0.9633 (tp) cc_final: 0.9366 (pt) REVERT: M 6 GLU cc_start: 0.9253 (tp30) cc_final: 0.8704 (tp30) REVERT: M 10 GLU cc_start: 0.9640 (mm-30) cc_final: 0.9173 (mm-30) REVERT: M 13 LYS cc_start: 0.9702 (mttt) cc_final: 0.9404 (mtpp) REVERT: M 15 TYR cc_start: 0.9517 (t80) cc_final: 0.9170 (t80) REVERT: M 24 GLU cc_start: 0.9353 (tm-30) cc_final: 0.8827 (tm-30) REVERT: M 27 LYS cc_start: 0.9216 (tttt) cc_final: 0.8985 (ptmm) REVERT: DA 110 GLU cc_start: 0.9522 (mt-10) cc_final: 0.9321 (tp30) REVERT: DA 124 GLU cc_start: 0.8570 (pp20) cc_final: 0.8157 (pp20) REVERT: DA 125 ILE cc_start: 0.9526 (mm) cc_final: 0.9285 (mm) REVERT: DA 127 LYS cc_start: 0.9482 (tppp) cc_final: 0.9230 (tppp) REVERT: N 6 GLU cc_start: 0.9374 (tp30) cc_final: 0.8751 (tp30) REVERT: N 10 GLU cc_start: 0.9645 (mm-30) cc_final: 0.9168 (mm-30) REVERT: N 24 GLU cc_start: 0.9223 (tm-30) cc_final: 0.8795 (tm-30) REVERT: N 27 LYS cc_start: 0.9299 (tttt) cc_final: 0.8990 (ptmm) REVERT: EA 106 GLU cc_start: 0.9482 (tp30) cc_final: 0.9134 (tp30) REVERT: EA 113 LYS cc_start: 0.9585 (mttt) cc_final: 0.9355 (mtpp) REVERT: EA 117 LYS cc_start: 0.9758 (mttt) cc_final: 0.9483 (mmmm) REVERT: EA 120 GLU cc_start: 0.9606 (mt-10) cc_final: 0.9207 (mt-10) REVERT: EA 125 ILE cc_start: 0.9519 (mm) cc_final: 0.9271 (pt) REVERT: O 6 GLU cc_start: 0.9376 (tp30) cc_final: 0.8600 (tp30) REVERT: O 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9028 (mm-30) REVERT: O 13 LYS cc_start: 0.9663 (mttt) cc_final: 0.9337 (mtpp) REVERT: O 24 GLU cc_start: 0.9312 (tm-30) cc_final: 0.8475 (tm-30) REVERT: O 25 ILE cc_start: 0.9025 (mt) cc_final: 0.8807 (mt) REVERT: O 27 LYS cc_start: 0.9201 (tttt) cc_final: 0.8936 (ptmm) REVERT: FA 106 GLU cc_start: 0.9487 (mm-30) cc_final: 0.9223 (tp30) REVERT: FA 120 GLU cc_start: 0.9545 (mt-10) cc_final: 0.9140 (mt-10) REVERT: P 10 GLU cc_start: 0.9598 (mm-30) cc_final: 0.9363 (mm-30) REVERT: P 24 GLU cc_start: 0.9347 (tm-30) cc_final: 0.8780 (tm-30) REVERT: P 27 LYS cc_start: 0.9223 (tttt) cc_final: 0.8931 (ptmm) REVERT: GA 117 LYS cc_start: 0.9732 (mttt) cc_final: 0.9454 (mmmm) REVERT: GA 120 GLU cc_start: 0.9525 (mt-10) cc_final: 0.9217 (mt-10) REVERT: GA 125 ILE cc_start: 0.9563 (mm) cc_final: 0.9310 (pt) REVERT: Q 6 GLU cc_start: 0.9273 (tp30) cc_final: 0.8577 (tp30) REVERT: Q 10 GLU cc_start: 0.9590 (mm-30) cc_final: 0.8913 (mm-30) REVERT: Q 13 LYS cc_start: 0.9737 (mttt) cc_final: 0.9391 (mtmm) REVERT: Q 20 GLU cc_start: 0.9297 (tm-30) cc_final: 0.8970 (tm-30) REVERT: Q 24 GLU cc_start: 0.9396 (tm-30) cc_final: 0.8752 (tm-30) REVERT: Q 27 LYS cc_start: 0.9133 (tttt) cc_final: 0.8813 (ptmm) REVERT: HA 110 GLU cc_start: 0.9396 (tp30) cc_final: 0.9195 (tp30) REVERT: HA 120 GLU cc_start: 0.9598 (mt-10) cc_final: 0.9080 (pt0) REVERT: HA 124 GLU cc_start: 0.8901 (pp20) cc_final: 0.8673 (pp20) REVERT: HA 125 ILE cc_start: 0.9392 (mm) cc_final: 0.9098 (mm) REVERT: R 6 GLU cc_start: 0.9452 (tp30) cc_final: 0.9249 (mm-30) REVERT: R 10 GLU cc_start: 0.9656 (mm-30) cc_final: 0.9283 (mm-30) REVERT: R 20 GLU cc_start: 0.9235 (tm-30) cc_final: 0.8887 (tm-30) REVERT: R 24 GLU cc_start: 0.9306 (tm-30) cc_final: 0.8968 (tm-30) REVERT: R 27 LYS cc_start: 0.9198 (tttt) cc_final: 0.8952 (ptmm) REVERT: IA 110 GLU cc_start: 0.9580 (tt0) cc_final: 0.8771 (tp30) REVERT: IA 117 LYS cc_start: 0.9821 (mttt) cc_final: 0.9458 (mmmm) REVERT: IA 120 GLU cc_start: 0.9671 (mt-10) cc_final: 0.9113 (pt0) REVERT: IA 124 GLU cc_start: 0.8942 (pp20) cc_final: 0.8539 (pp20) REVERT: IA 125 ILE cc_start: 0.9703 (tp) cc_final: 0.9404 (pt) REVERT: S 6 GLU cc_start: 0.9262 (tp30) cc_final: 0.8611 (tp30) REVERT: S 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.9029 (mm-30) REVERT: S 13 LYS cc_start: 0.9727 (mttt) cc_final: 0.9449 (mtpp) REVERT: S 20 GLU cc_start: 0.9113 (tm-30) cc_final: 0.8740 (tm-30) REVERT: JA 106 GLU cc_start: 0.9572 (tp30) cc_final: 0.9304 (tp30) REVERT: JA 110 GLU cc_start: 0.9474 (tt0) cc_final: 0.8773 (tp30) REVERT: JA 120 GLU cc_start: 0.9602 (mt-10) cc_final: 0.9173 (tp30) REVERT: JA 124 GLU cc_start: 0.8890 (pp20) cc_final: 0.8302 (pp20) REVERT: JA 125 ILE cc_start: 0.9588 (mm) cc_final: 0.9338 (mm) REVERT: JA 127 LYS cc_start: 0.9513 (tppp) cc_final: 0.9283 (tppt) REVERT: T 6 GLU cc_start: 0.9234 (tp30) cc_final: 0.8860 (tp30) REVERT: T 20 GLU cc_start: 0.9326 (tm-30) cc_final: 0.8962 (tm-30) REVERT: T 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.8990 (tm-30) REVERT: KA 103 LYS cc_start: 0.9265 (mtpp) cc_final: 0.9064 (mtpp) REVERT: KA 106 GLU cc_start: 0.9530 (tp30) cc_final: 0.9250 (tp30) REVERT: KA 117 LYS cc_start: 0.9809 (mttt) cc_final: 0.9361 (mmmm) REVERT: KA 120 GLU cc_start: 0.9584 (mt-10) cc_final: 0.9141 (mt-10) REVERT: KA 124 GLU cc_start: 0.9405 (tm-30) cc_final: 0.9113 (tm-30) REVERT: U 10 GLU cc_start: 0.9708 (mm-30) cc_final: 0.9370 (mm-30) REVERT: U 20 GLU cc_start: 0.9312 (tm-30) cc_final: 0.8979 (tm-30) REVERT: U 24 GLU cc_start: 0.9303 (tm-30) cc_final: 0.8836 (tm-30) REVERT: LA 106 GLU cc_start: 0.9613 (tp30) cc_final: 0.9398 (tp30) REVERT: LA 117 LYS cc_start: 0.9760 (mmmm) cc_final: 0.9454 (mmmm) REVERT: LA 120 GLU cc_start: 0.9569 (mt-10) cc_final: 0.8955 (pt0) REVERT: LA 124 GLU cc_start: 0.9429 (mm-30) cc_final: 0.9100 (mm-30) REVERT: V 6 GLU cc_start: 0.9346 (tp30) cc_final: 0.8796 (tp30) REVERT: V 10 GLU cc_start: 0.9662 (mm-30) cc_final: 0.9340 (mm-30) REVERT: V 20 GLU cc_start: 0.9317 (tm-30) cc_final: 0.9042 (tm-30) REVERT: V 24 GLU cc_start: 0.9328 (tm-30) cc_final: 0.8842 (tm-30) REVERT: V 27 LYS cc_start: 0.9278 (tttt) cc_final: 0.8954 (ptmm) REVERT: MA 120 GLU cc_start: 0.9686 (mt-10) cc_final: 0.9188 (mt-10) REVERT: W 6 GLU cc_start: 0.9241 (tp30) cc_final: 0.8633 (tp30) REVERT: W 10 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9214 (mm-30) REVERT: W 13 LYS cc_start: 0.9720 (mttt) cc_final: 0.9480 (mtpp) REVERT: W 24 GLU cc_start: 0.9139 (tm-30) cc_final: 0.8590 (tm-30) REVERT: W 27 LYS cc_start: 0.9358 (tttt) cc_final: 0.9102 (ptmm) REVERT: NA 106 GLU cc_start: 0.9529 (tp30) cc_final: 0.9192 (tp30) REVERT: NA 117 LYS cc_start: 0.9767 (mttt) cc_final: 0.9287 (mmmm) REVERT: NA 120 GLU cc_start: 0.9625 (mt-10) cc_final: 0.9175 (pt0) REVERT: X 24 GLU cc_start: 0.9306 (tm-30) cc_final: 0.9091 (tm-30) REVERT: OA 103 LYS cc_start: 0.8982 (mttt) cc_final: 0.8473 (mtmm) REVERT: OA 110 GLU cc_start: 0.9643 (tt0) cc_final: 0.9083 (tp30) REVERT: OA 117 LYS cc_start: 0.9655 (mmmm) cc_final: 0.9377 (mmmm) REVERT: OA 120 GLU cc_start: 0.9483 (mt-10) cc_final: 0.8787 (mt-10) REVERT: OA 124 GLU cc_start: 0.8958 (pp20) cc_final: 0.8499 (pp20) REVERT: OA 125 ILE cc_start: 0.9612 (tp) cc_final: 0.9357 (pt) REVERT: OA 127 LYS cc_start: 0.9179 (tppt) cc_final: 0.8877 (tppt) REVERT: Y 6 GLU cc_start: 0.9297 (tp30) cc_final: 0.8893 (tp30) REVERT: Y 10 GLU cc_start: 0.9648 (mm-30) cc_final: 0.9352 (mm-30) REVERT: Y 13 LYS cc_start: 0.9709 (mttt) cc_final: 0.9478 (mtpp) REVERT: Y 20 GLU cc_start: 0.9361 (tm-30) cc_final: 0.9119 (tm-30) REVERT: Y 24 GLU cc_start: 0.9373 (tm-30) cc_final: 0.8747 (tm-30) REVERT: Y 27 LYS cc_start: 0.9182 (tttt) cc_final: 0.8836 (ptmm) REVERT: PA 124 GLU cc_start: 0.9062 (pp20) cc_final: 0.8696 (pp20) REVERT: PA 125 ILE cc_start: 0.9570 (tp) cc_final: 0.9330 (pt) REVERT: Z 6 GLU cc_start: 0.9291 (tp30) cc_final: 0.8903 (tp30) REVERT: Z 10 GLU cc_start: 0.9651 (mm-30) cc_final: 0.9386 (mm-30) REVERT: Z 13 LYS cc_start: 0.9728 (mttt) cc_final: 0.9413 (mtpp) REVERT: Z 24 GLU cc_start: 0.9359 (tm-30) cc_final: 0.8687 (tm-30) REVERT: Z 27 LYS cc_start: 0.9237 (tttt) cc_final: 0.9015 (ptmm) REVERT: QA 106 GLU cc_start: 0.9399 (tp30) cc_final: 0.9121 (tp30) REVERT: QA 110 GLU cc_start: 0.9547 (tt0) cc_final: 0.8873 (tp30) REVERT: QA 120 GLU cc_start: 0.9623 (mt-10) cc_final: 0.9231 (pt0) REVERT: a 6 GLU cc_start: 0.9357 (tp30) cc_final: 0.8591 (tp30) REVERT: a 10 GLU cc_start: 0.9618 (mm-30) cc_final: 0.9054 (mm-30) REVERT: a 13 LYS cc_start: 0.9764 (mttt) cc_final: 0.9547 (mtpp) REVERT: a 20 GLU cc_start: 0.9230 (tm-30) cc_final: 0.8956 (tm-30) REVERT: a 24 GLU cc_start: 0.9167 (tm-30) cc_final: 0.8906 (tm-30) REVERT: RA 106 GLU cc_start: 0.9505 (tp30) cc_final: 0.9297 (tp30) REVERT: RA 110 GLU cc_start: 0.9354 (tp30) cc_final: 0.9136 (tp30) REVERT: RA 117 LYS cc_start: 0.9783 (mttt) cc_final: 0.9431 (mmmm) REVERT: RA 120 GLU cc_start: 0.9596 (mt-10) cc_final: 0.9119 (mt-10) REVERT: RA 125 ILE cc_start: 0.9657 (tp) cc_final: 0.9423 (tp) REVERT: RA 129 GLN cc_start: 0.8781 (mt0) cc_final: 0.8473 (mp10) REVERT: b 6 GLU cc_start: 0.9376 (tp30) cc_final: 0.8597 (tp30) REVERT: b 10 GLU cc_start: 0.9661 (mm-30) cc_final: 0.9136 (mm-30) REVERT: b 20 GLU cc_start: 0.9279 (tm-30) cc_final: 0.9000 (tm-30) REVERT: b 25 ILE cc_start: 0.9187 (mt) cc_final: 0.8948 (mt) REVERT: c 6 GLU cc_start: 0.9233 (tp30) cc_final: 0.8564 (tp30) REVERT: c 10 GLU cc_start: 0.9598 (mm-30) cc_final: 0.9237 (mm-30) REVERT: c 20 GLU cc_start: 0.9281 (tm-30) cc_final: 0.8892 (tm-30) REVERT: c 24 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8547 (tm-30) REVERT: c 27 LYS cc_start: 0.9206 (tttt) cc_final: 0.8878 (ptmm) REVERT: TA 106 GLU cc_start: 0.9578 (tp30) cc_final: 0.9347 (tp30) REVERT: TA 110 GLU cc_start: 0.9388 (tt0) cc_final: 0.8983 (tp30) REVERT: TA 125 ILE cc_start: 0.9659 (mm) cc_final: 0.9449 (pt) REVERT: d 6 GLU cc_start: 0.9275 (tp30) cc_final: 0.8277 (tp30) REVERT: d 10 GLU cc_start: 0.9592 (mm-30) cc_final: 0.9033 (mm-30) REVERT: d 13 LYS cc_start: 0.9754 (mttt) cc_final: 0.9490 (mtpp) REVERT: d 20 GLU cc_start: 0.9193 (tm-30) cc_final: 0.8948 (tm-30) REVERT: UA 106 GLU cc_start: 0.9500 (tp30) cc_final: 0.9244 (tp30) REVERT: UA 120 GLU cc_start: 0.9611 (mt-10) cc_final: 0.9111 (pt0) REVERT: e 6 GLU cc_start: 0.9451 (tp30) cc_final: 0.9224 (mm-30) REVERT: e 10 GLU cc_start: 0.9656 (mm-30) cc_final: 0.9353 (mm-30) REVERT: e 13 LYS cc_start: 0.9758 (mttt) cc_final: 0.9456 (mtpp) REVERT: VA 110 GLU cc_start: 0.9660 (tp30) cc_final: 0.9280 (tp30) REVERT: VA 117 LYS cc_start: 0.9730 (mmmm) cc_final: 0.9526 (mmmm) REVERT: VA 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.9011 (mt-10) REVERT: VA 124 GLU cc_start: 0.8603 (pp20) cc_final: 0.8192 (pp20) REVERT: VA 125 ILE cc_start: 0.9504 (mm) cc_final: 0.9211 (mm) REVERT: VA 127 LYS cc_start: 0.9516 (tppp) cc_final: 0.9222 (tppp) REVERT: f 10 GLU cc_start: 0.9660 (mm-30) cc_final: 0.9375 (mm-30) REVERT: f 20 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9101 (tm-30) REVERT: f 24 GLU cc_start: 0.9142 (tm-30) cc_final: 0.8712 (tm-30) REVERT: WA 103 LYS cc_start: 0.9315 (mtmm) cc_final: 0.9052 (ptpp) REVERT: WA 110 GLU cc_start: 0.9562 (mt-10) cc_final: 0.9295 (tp30) REVERT: WA 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.8980 (mt-10) REVERT: WA 124 GLU cc_start: 0.9425 (mm-30) cc_final: 0.9204 (mm-30) REVERT: WA 127 LYS cc_start: 0.9468 (tppp) cc_final: 0.9176 (tppp) REVERT: g 6 GLU cc_start: 0.9296 (tp30) cc_final: 0.8566 (mm-30) REVERT: g 10 GLU cc_start: 0.9582 (mm-30) cc_final: 0.8935 (mm-30) REVERT: g 29 GLN cc_start: 0.8842 (mt0) cc_final: 0.8466 (tp-100) REVERT: XA 120 GLU cc_start: 0.9586 (mt-10) cc_final: 0.9088 (mt-10) REVERT: h 8 ASP cc_start: 0.9655 (m-30) cc_final: 0.9447 (m-30) REVERT: h 13 LYS cc_start: 0.9731 (mttt) cc_final: 0.9507 (mtpp) REVERT: h 24 GLU cc_start: 0.9232 (tm-30) cc_final: 0.8755 (tm-30) REVERT: h 27 LYS cc_start: 0.9262 (tttt) cc_final: 0.8921 (ptmm) REVERT: YA 103 LYS cc_start: 0.9017 (mttt) cc_final: 0.8748 (mtpp) REVERT: YA 110 GLU cc_start: 0.9682 (tt0) cc_final: 0.9049 (tp30) REVERT: YA 120 GLU cc_start: 0.9567 (tp30) cc_final: 0.9043 (pt0) REVERT: i 8 ASP cc_start: 0.9566 (m-30) cc_final: 0.9353 (m-30) REVERT: i 10 GLU cc_start: 0.9693 (mm-30) cc_final: 0.9368 (mm-30) REVERT: i 27 LYS cc_start: 0.9357 (tttt) cc_final: 0.9031 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9651 (mt-10) cc_final: 0.8906 (tp30) REVERT: ZA 124 GLU cc_start: 0.9545 (mm-30) cc_final: 0.8510 (mm-30) REVERT: j 6 GLU cc_start: 0.9115 (tp30) cc_final: 0.8128 (tp30) REVERT: j 10 GLU cc_start: 0.9621 (mm-30) cc_final: 0.9020 (mm-30) REVERT: j 20 GLU cc_start: 0.9272 (tm-30) cc_final: 0.9065 (tm-30) REVERT: j 24 GLU cc_start: 0.9300 (tm-30) cc_final: 0.8819 (tm-30) REVERT: j 27 LYS cc_start: 0.9340 (tttt) cc_final: 0.9046 (ptmm) REVERT: aA 117 LYS cc_start: 0.9725 (mmmm) cc_final: 0.9411 (mmmm) REVERT: aA 120 GLU cc_start: 0.9659 (mt-10) cc_final: 0.9170 (mt-10) REVERT: aA 124 GLU cc_start: 0.8506 (pp20) cc_final: 0.8282 (pp20) REVERT: aA 125 ILE cc_start: 0.9485 (mm) cc_final: 0.9130 (pt) REVERT: k 6 GLU cc_start: 0.9335 (tp30) cc_final: 0.8618 (tp30) REVERT: k 10 GLU cc_start: 0.9669 (mm-30) cc_final: 0.9262 (mm-30) REVERT: k 24 GLU cc_start: 0.9338 (tm-30) cc_final: 0.8694 (tm-30) REVERT: k 27 LYS cc_start: 0.9312 (tttt) cc_final: 0.8901 (ptmm) REVERT: bA 106 GLU cc_start: 0.9571 (tp30) cc_final: 0.9282 (tp30) REVERT: bA 110 GLU cc_start: 0.9594 (tp30) cc_final: 0.9244 (tp30) REVERT: bA 120 GLU cc_start: 0.9599 (mt-10) cc_final: 0.8996 (mt-10) REVERT: bA 124 GLU cc_start: 0.8914 (pp20) cc_final: 0.8321 (pp20) REVERT: bA 125 ILE cc_start: 0.9654 (tp) cc_final: 0.9232 (pt) REVERT: bA 127 LYS cc_start: 0.9337 (tppp) cc_final: 0.8984 (tppt) REVERT: l 6 GLU cc_start: 0.9278 (tp30) cc_final: 0.8571 (tp30) REVERT: l 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9136 (mm-30) REVERT: l 13 LYS cc_start: 0.9745 (mtpp) cc_final: 0.9519 (mtpp) REVERT: l 20 GLU cc_start: 0.9242 (tm-30) cc_final: 0.8880 (tm-30) REVERT: l 27 LYS cc_start: 0.9375 (tttt) cc_final: 0.8976 (ptmm) REVERT: cA 106 GLU cc_start: 0.9623 (tp30) cc_final: 0.9289 (tp30) REVERT: cA 117 LYS cc_start: 0.9772 (mttt) cc_final: 0.9351 (mmmm) REVERT: cA 119 LEU cc_start: 0.9344 (mt) cc_final: 0.9086 (mt) REVERT: cA 120 GLU cc_start: 0.9612 (mt-10) cc_final: 0.9182 (pt0) REVERT: m 6 GLU cc_start: 0.9366 (tp30) cc_final: 0.8913 (tp30) REVERT: m 8 ASP cc_start: 0.9663 (m-30) cc_final: 0.9420 (m-30) REVERT: m 10 GLU cc_start: 0.9544 (mm-30) cc_final: 0.9179 (mm-30) REVERT: m 13 LYS cc_start: 0.9694 (mtpp) cc_final: 0.9475 (mtpp) REVERT: m 19 LEU cc_start: 0.9507 (mm) cc_final: 0.9117 (mm) REVERT: m 20 GLU cc_start: 0.9225 (tm-30) cc_final: 0.8853 (tm-30) REVERT: m 24 GLU cc_start: 0.9248 (tm-30) cc_final: 0.8474 (tm-30) REVERT: m 27 LYS cc_start: 0.9366 (tttt) cc_final: 0.9101 (ptmm) REVERT: dA 106 GLU cc_start: 0.9489 (tp30) cc_final: 0.9227 (tp30) REVERT: dA 110 GLU cc_start: 0.9616 (tt0) cc_final: 0.8766 (tp30) REVERT: dA 117 LYS cc_start: 0.9763 (mttt) cc_final: 0.9462 (mmmm) REVERT: dA 120 GLU cc_start: 0.9379 (mt-10) cc_final: 0.9018 (mt-10) REVERT: n 6 GLU cc_start: 0.9199 (tp30) cc_final: 0.8823 (tp30) REVERT: n 20 GLU cc_start: 0.9306 (tm-30) cc_final: 0.9001 (tm-30) REVERT: n 24 GLU cc_start: 0.9288 (tm-30) cc_final: 0.8518 (tm-30) REVERT: eA 110 GLU cc_start: 0.9627 (tt0) cc_final: 0.8865 (tp30) REVERT: eA 117 LYS cc_start: 0.9786 (mmmm) cc_final: 0.9385 (mmmm) REVERT: eA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.8932 (pt0) REVERT: eA 124 GLU cc_start: 0.9467 (mm-30) cc_final: 0.9179 (mm-30) REVERT: eA 125 ILE cc_start: 0.9494 (mm) cc_final: 0.9184 (mm) REVERT: o 6 GLU cc_start: 0.9334 (tp30) cc_final: 0.8757 (tp30) REVERT: o 10 GLU cc_start: 0.9597 (mm-30) cc_final: 0.9207 (mm-30) REVERT: o 13 LYS cc_start: 0.9737 (mttt) cc_final: 0.9492 (mtpp) REVERT: o 20 GLU cc_start: 0.9252 (tm-30) cc_final: 0.9035 (tm-30) REVERT: o 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8738 (tm-30) REVERT: o 27 LYS cc_start: 0.9151 (tttt) cc_final: 0.8893 (ptmm) REVERT: fA 117 LYS cc_start: 0.9749 (mttt) cc_final: 0.9422 (mmmm) REVERT: fA 120 GLU cc_start: 0.9618 (mt-10) cc_final: 0.8938 (mt-10) REVERT: fA 124 GLU cc_start: 0.9542 (mm-30) cc_final: 0.9214 (mm-30) REVERT: fA 125 ILE cc_start: 0.9584 (mm) cc_final: 0.9299 (pt) REVERT: p 6 GLU cc_start: 0.9274 (tp30) cc_final: 0.8882 (tp30) REVERT: p 24 GLU cc_start: 0.9288 (tm-30) cc_final: 0.8926 (tm-30) REVERT: p 27 LYS cc_start: 0.9398 (tttt) cc_final: 0.9075 (ptmm) REVERT: gA 119 LEU cc_start: 0.9387 (mt) cc_final: 0.9060 (mt) REVERT: gA 120 GLU cc_start: 0.9695 (mt-10) cc_final: 0.9302 (mt-10) REVERT: gA 124 GLU cc_start: 0.8860 (pp20) cc_final: 0.8267 (pp20) REVERT: gA 127 LYS cc_start: 0.9345 (tppp) cc_final: 0.9056 (tppp) REVERT: q 6 GLU cc_start: 0.9236 (tp30) cc_final: 0.8318 (tp30) REVERT: q 10 GLU cc_start: 0.9664 (mm-30) cc_final: 0.8971 (mm-30) REVERT: q 24 GLU cc_start: 0.9045 (tm-30) cc_final: 0.8673 (tm-30) REVERT: q 27 LYS cc_start: 0.9227 (tttt) cc_final: 0.8895 (ptmm) REVERT: hA 106 GLU cc_start: 0.9527 (tp30) cc_final: 0.9042 (tp30) REVERT: hA 117 LYS cc_start: 0.9759 (mttt) cc_final: 0.9380 (mmmm) REVERT: hA 120 GLU cc_start: 0.9560 (mt-10) cc_final: 0.9044 (pt0) REVERT: hA 124 GLU cc_start: 0.8807 (pp20) cc_final: 0.8072 (pp20) REVERT: hA 125 ILE cc_start: 0.9454 (mm) cc_final: 0.9157 (mm) REVERT: r 1 GLN cc_start: 0.9278 (mt0) cc_final: 0.9022 (tt0) REVERT: r 6 GLU cc_start: 0.9209 (tp30) cc_final: 0.8589 (tp30) REVERT: r 10 GLU cc_start: 0.9640 (mm-30) cc_final: 0.9317 (mm-30) REVERT: r 13 LYS cc_start: 0.9684 (mttt) cc_final: 0.9378 (mtpp) REVERT: iA 106 GLU cc_start: 0.9458 (tp30) cc_final: 0.9256 (tp30) REVERT: iA 110 GLU cc_start: 0.9410 (tp30) cc_final: 0.9167 (tp30) REVERT: iA 120 GLU cc_start: 0.9433 (mt-10) cc_final: 0.9115 (pt0) REVERT: iA 125 ILE cc_start: 0.9537 (mm) cc_final: 0.9210 (pt) REVERT: s 6 GLU cc_start: 0.9285 (tp30) cc_final: 0.8608 (tp30) REVERT: s 10 GLU cc_start: 0.9650 (mm-30) cc_final: 0.9326 (mm-30) REVERT: s 24 GLU cc_start: 0.9186 (tm-30) cc_final: 0.8454 (tm-30) REVERT: jA 120 GLU cc_start: 0.9687 (mt-10) cc_final: 0.9222 (pt0) REVERT: jA 125 ILE cc_start: 0.9482 (mm) cc_final: 0.9138 (pt) REVERT: t 6 GLU cc_start: 0.9257 (tp30) cc_final: 0.8660 (tp30) REVERT: t 10 GLU cc_start: 0.9563 (mm-30) cc_final: 0.9156 (mm-30) REVERT: t 20 GLU cc_start: 0.9271 (tm-30) cc_final: 0.9056 (tm-30) REVERT: t 25 ILE cc_start: 0.8883 (mt) cc_final: 0.8681 (mt) REVERT: t 27 LYS cc_start: 0.9375 (tttt) cc_final: 0.9162 (ptmm) REVERT: kA 106 GLU cc_start: 0.9594 (tp30) cc_final: 0.9364 (tp30) REVERT: kA 120 GLU cc_start: 0.9569 (mt-10) cc_final: 0.8995 (mt-10) REVERT: kA 124 GLU cc_start: 0.9512 (mm-30) cc_final: 0.9232 (mm-30) REVERT: kA 125 ILE cc_start: 0.9579 (mm) cc_final: 0.9302 (pt) REVERT: u 6 GLU cc_start: 0.9233 (tp30) cc_final: 0.8458 (tp30) REVERT: u 10 GLU cc_start: 0.9593 (mm-30) cc_final: 0.9131 (mm-30) REVERT: u 20 GLU cc_start: 0.9185 (tm-30) cc_final: 0.8914 (tm-30) REVERT: lA 110 GLU cc_start: 0.9602 (tt0) cc_final: 0.9073 (tp30) REVERT: lA 119 LEU cc_start: 0.9434 (mt) cc_final: 0.9212 (mt) REVERT: lA 120 GLU cc_start: 0.9674 (mt-10) cc_final: 0.9093 (mt-10) REVERT: lA 124 GLU cc_start: 0.9280 (tm-30) cc_final: 0.8995 (pp20) REVERT: lA 127 LYS cc_start: 0.9496 (tppp) cc_final: 0.9241 (tppp) REVERT: v 6 GLU cc_start: 0.9303 (tp30) cc_final: 0.8612 (tp30) REVERT: v 10 GLU cc_start: 0.9682 (mm-30) cc_final: 0.9061 (mm-30) REVERT: v 13 LYS cc_start: 0.9781 (mttt) cc_final: 0.9516 (mtpp) REVERT: v 24 GLU cc_start: 0.9355 (tm-30) cc_final: 0.8977 (tm-30) REVERT: w 24 GLU cc_start: 0.9588 (tp30) cc_final: 0.9300 (tm-30) REVERT: w 27 LYS cc_start: 0.9294 (tttt) cc_final: 0.9076 (ptmm) REVERT: nA 110 GLU cc_start: 0.9585 (mt-10) cc_final: 0.9215 (tp30) REVERT: nA 117 LYS cc_start: 0.9716 (mttm) cc_final: 0.9505 (mmmm) REVERT: nA 120 GLU cc_start: 0.9568 (mt-10) cc_final: 0.9080 (mt-10) REVERT: nA 124 GLU cc_start: 0.9392 (tm-30) cc_final: 0.9055 (tm-30) REVERT: nA 127 LYS cc_start: 0.9345 (tppp) cc_final: 0.9133 (mptt) REVERT: x 10 GLU cc_start: 0.9712 (mm-30) cc_final: 0.9417 (mm-30) REVERT: x 24 GLU cc_start: 0.9579 (tp30) cc_final: 0.8822 (tm-30) REVERT: x 27 LYS cc_start: 0.9340 (tttt) cc_final: 0.9042 (ptmm) REVERT: oA 106 GLU cc_start: 0.9670 (tp30) cc_final: 0.9429 (tp30) REVERT: oA 110 GLU cc_start: 0.9488 (tt0) cc_final: 0.9137 (tp30) REVERT: y 8 ASP cc_start: 0.9715 (m-30) cc_final: 0.9507 (m-30) REVERT: y 10 GLU cc_start: 0.9712 (mm-30) cc_final: 0.9434 (mm-30) REVERT: y 13 LYS cc_start: 0.9688 (mttt) cc_final: 0.9442 (mtpp) REVERT: y 24 GLU cc_start: 0.9435 (tm-30) cc_final: 0.9131 (tm-30) REVERT: pA 110 GLU cc_start: 0.9488 (tp30) cc_final: 0.9197 (tp30) REVERT: pA 117 LYS cc_start: 0.9771 (mttt) cc_final: 0.9387 (mmmm) REVERT: pA 120 GLU cc_start: 0.9655 (mt-10) cc_final: 0.9151 (pt0) REVERT: pA 127 LYS cc_start: 0.9466 (tppp) cc_final: 0.9188 (mmtt) REVERT: z 6 GLU cc_start: 0.9454 (tp30) cc_final: 0.8836 (mm-30) REVERT: z 10 GLU cc_start: 0.9696 (mm-30) cc_final: 0.9184 (mm-30) REVERT: z 24 GLU cc_start: 0.9377 (tm-30) cc_final: 0.8947 (tm-30) REVERT: z 27 LYS cc_start: 0.9236 (tttt) cc_final: 0.8960 (ptmm) REVERT: qA 110 GLU cc_start: 0.9471 (tt0) cc_final: 0.9063 (tp30) REVERT: qA 120 GLU cc_start: 0.9463 (mt-10) cc_final: 0.9059 (tp30) REVERT: qA 125 ILE cc_start: 0.9616 (mm) cc_final: 0.9390 (mm) REVERT: 1 6 GLU cc_start: 0.9365 (tp30) cc_final: 0.8788 (tp30) REVERT: 1 8 ASP cc_start: 0.9777 (m-30) cc_final: 0.9564 (m-30) REVERT: 1 10 GLU cc_start: 0.9533 (mm-30) cc_final: 0.9101 (mm-30) REVERT: 1 24 GLU cc_start: 0.9608 (tp30) cc_final: 0.9016 (tm-30) REVERT: 1 27 LYS cc_start: 0.9382 (tttt) cc_final: 0.8989 (ptmm) REVERT: rA 110 GLU cc_start: 0.9615 (tp30) cc_final: 0.9244 (tp30) REVERT: rA 120 GLU cc_start: 0.9702 (mt-10) cc_final: 0.9309 (tp30) REVERT: rA 127 LYS cc_start: 0.9507 (tppp) cc_final: 0.9178 (mptt) outliers start: 2 outliers final: 1 residues processed: 1385 average time/residue: 0.3777 time to fit residues: 794.1134 Evaluate side-chains 1131 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1130 time to evaluate : 2.994 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 170 optimal weight: 10.0000 chunk 116 optimal weight: 7.9990 chunk 2 optimal weight: 0.9980 chunk 152 optimal weight: 3.9990 chunk 84 optimal weight: 9.9990 chunk 174 optimal weight: 10.0000 chunk 141 optimal weight: 7.9990 chunk 0 optimal weight: 10.0000 chunk 104 optimal weight: 1.9990 chunk 183 optimal weight: 4.9990 chunk 51 optimal weight: 0.9980 overall best weight: 2.5986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 6 122 HIS ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** bA 101 GLN qA 101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8638 moved from start: 0.4418 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 23956 Z= 0.190 Angle : 0.450 4.839 32118 Z= 0.257 Chirality : 0.035 0.131 3922 Planarity : 0.002 0.010 4028 Dihedral : 4.358 59.730 3180 Min Nonbonded Distance : 2.480 Molprobity Statistics. All-atom Clashscore : 7.01 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.28 % Favored : 99.72 % Rotamer: Outliers : 0.09 % Allowed : 3.91 % Favored : 96.00 % 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: 5.38 (0.12), residues: 2862 helix: 3.47 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.001 HISHA 122 TYR 0.019 0.001 TYR w 15 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1398 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1396 time to evaluate : 2.664 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: A 10 GLU cc_start: 0.9667 (mm-30) cc_final: 0.9331 (mm-30) REVERT: A 13 LYS cc_start: 0.9747 (mttt) cc_final: 0.9452 (mtpp) REVERT: A 24 GLU cc_start: 0.9306 (tm-30) cc_final: 0.8965 (tm-30) REVERT: A 27 LYS cc_start: 0.8959 (tttt) cc_final: 0.8647 (ptmm) REVERT: 0 103 LYS cc_start: 0.9120 (mttt) cc_final: 0.8858 (mtpp) REVERT: 0 117 LYS cc_start: 0.9745 (mttt) cc_final: 0.9541 (mmmm) REVERT: 0 120 GLU cc_start: 0.9578 (mt-10) cc_final: 0.9030 (mt-10) REVERT: 0 124 GLU cc_start: 0.8638 (pp20) cc_final: 0.8263 (pp20) REVERT: B 6 GLU cc_start: 0.9361 (tp30) cc_final: 0.8674 (tp30) REVERT: B 10 GLU cc_start: 0.9626 (mm-30) cc_final: 0.9198 (mm-30) REVERT: B 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9033 (tm-30) REVERT: B 24 GLU cc_start: 0.9164 (tm-30) cc_final: 0.8589 (tm-30) REVERT: B 27 LYS cc_start: 0.9132 (tttt) cc_final: 0.8818 (ptmm) REVERT: 2 110 GLU cc_start: 0.9654 (tt0) cc_final: 0.8908 (tp30) REVERT: 2 117 LYS cc_start: 0.9760 (mttt) cc_final: 0.9388 (mmmm) REVERT: 2 120 GLU cc_start: 0.9518 (mt-10) cc_final: 0.9145 (mt-10) REVERT: 2 125 ILE cc_start: 0.9446 (mm) cc_final: 0.9165 (pt) REVERT: C 6 GLU cc_start: 0.9270 (tp30) cc_final: 0.8519 (tp30) REVERT: C 10 GLU cc_start: 0.9628 (mm-30) cc_final: 0.9093 (mm-30) REVERT: C 24 GLU cc_start: 0.9279 (tm-30) cc_final: 0.8788 (tm-30) REVERT: C 27 LYS cc_start: 0.9247 (tttt) cc_final: 0.9041 (ptmm) REVERT: 3 117 LYS cc_start: 0.9745 (mttm) cc_final: 0.9451 (mmmm) REVERT: 3 120 GLU cc_start: 0.9615 (mt-10) cc_final: 0.9099 (pt0) REVERT: D 6 GLU cc_start: 0.9187 (tp30) cc_final: 0.8859 (tp30) REVERT: D 24 GLU cc_start: 0.9231 (tm-30) cc_final: 0.8838 (tm-30) REVERT: D 27 LYS cc_start: 0.9158 (tttt) cc_final: 0.8910 (ptmm) REVERT: 4 110 GLU cc_start: 0.9613 (tt0) cc_final: 0.9065 (tp30) REVERT: 4 119 LEU cc_start: 0.9400 (mt) cc_final: 0.9038 (mt) REVERT: 4 120 GLU cc_start: 0.9637 (mt-10) cc_final: 0.9205 (mt-10) REVERT: 4 125 ILE cc_start: 0.9562 (mm) cc_final: 0.9068 (pt) REVERT: E 15 TYR cc_start: 0.9553 (t80) cc_final: 0.9264 (t80) REVERT: E 24 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8737 (tm-30) REVERT: E 27 LYS cc_start: 0.9199 (tttt) cc_final: 0.8933 (ptmm) REVERT: 5 117 LYS cc_start: 0.9791 (mttt) cc_final: 0.9436 (mmmm) REVERT: 5 120 GLU cc_start: 0.9526 (mt-10) cc_final: 0.9188 (pt0) REVERT: 5 125 ILE cc_start: 0.9512 (mm) cc_final: 0.9282 (mm) REVERT: F 6 GLU cc_start: 0.9283 (tp30) cc_final: 0.8636 (tp30) REVERT: F 10 GLU cc_start: 0.9634 (mm-30) cc_final: 0.9212 (mm-30) REVERT: F 24 GLU cc_start: 0.9197 (tm-30) cc_final: 0.8546 (tm-30) REVERT: F 27 LYS cc_start: 0.9381 (tttt) cc_final: 0.9154 (ptmm) REVERT: 6 106 GLU cc_start: 0.9417 (tp30) cc_final: 0.8939 (tp30) REVERT: 6 110 GLU cc_start: 0.9605 (mt-10) cc_final: 0.9356 (tp30) REVERT: 6 117 LYS cc_start: 0.9744 (mttt) cc_final: 0.9460 (mmmm) REVERT: 6 120 GLU cc_start: 0.9530 (mt-10) cc_final: 0.9185 (pt0) REVERT: G 6 GLU cc_start: 0.9254 (tp30) cc_final: 0.8780 (tp30) REVERT: G 10 GLU cc_start: 0.9661 (mm-30) cc_final: 0.9208 (mm-30) REVERT: G 13 LYS cc_start: 0.9710 (mttt) cc_final: 0.9408 (mtpp) REVERT: G 24 GLU cc_start: 0.9119 (tm-30) cc_final: 0.8674 (tm-30) REVERT: G 27 LYS cc_start: 0.9407 (tttt) cc_final: 0.9082 (ptmm) REVERT: 7 110 GLU cc_start: 0.9355 (tp30) cc_final: 0.9076 (tp30) REVERT: 7 120 GLU cc_start: 0.9248 (tp30) cc_final: 0.8841 (tp30) REVERT: 7 124 GLU cc_start: 0.8697 (pm20) cc_final: 0.8448 (pm20) REVERT: 7 125 ILE cc_start: 0.9410 (mm) cc_final: 0.9086 (pt) REVERT: H 10 GLU cc_start: 0.9635 (mm-30) cc_final: 0.8935 (mm-30) REVERT: H 13 LYS cc_start: 0.9758 (mttt) cc_final: 0.9349 (mtmm) REVERT: 8 117 LYS cc_start: 0.9793 (mmmm) cc_final: 0.9414 (mmmm) REVERT: 8 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9024 (pt0) REVERT: I 6 GLU cc_start: 0.9351 (tp30) cc_final: 0.8644 (tp30) REVERT: I 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9098 (mm-30) REVERT: I 13 LYS cc_start: 0.9732 (mttt) cc_final: 0.9409 (mtpp) REVERT: I 20 GLU cc_start: 0.9262 (tm-30) cc_final: 0.8938 (tm-30) REVERT: 9 106 GLU cc_start: 0.9465 (tp30) cc_final: 0.9229 (tp30) REVERT: 9 110 GLU cc_start: 0.9592 (tt0) cc_final: 0.8929 (tp30) REVERT: 9 117 LYS cc_start: 0.9760 (mttt) cc_final: 0.9379 (mmmm) REVERT: 9 120 GLU cc_start: 0.9423 (mt-10) cc_final: 0.8816 (pt0) REVERT: 9 124 GLU cc_start: 0.9448 (mm-30) cc_final: 0.9166 (mm-30) REVERT: 9 125 ILE cc_start: 0.9536 (mm) cc_final: 0.9319 (mm) REVERT: J 6 GLU cc_start: 0.9272 (tp30) cc_final: 0.8796 (tp30) REVERT: J 10 GLU cc_start: 0.9654 (mm-30) cc_final: 0.9408 (mm-30) REVERT: J 19 LEU cc_start: 0.9421 (mm) cc_final: 0.9198 (mm) REVERT: J 20 GLU cc_start: 0.9201 (tm-30) cc_final: 0.8863 (tm-30) REVERT: J 27 LYS cc_start: 0.9339 (tttt) cc_final: 0.9130 (ttpt) REVERT: AA 120 GLU cc_start: 0.9505 (mt-10) cc_final: 0.9151 (pt0) REVERT: K 6 GLU cc_start: 0.9285 (tp30) cc_final: 0.8399 (tp30) REVERT: K 10 GLU cc_start: 0.9626 (mm-30) cc_final: 0.9097 (mm-30) REVERT: K 19 LEU cc_start: 0.9351 (mm) cc_final: 0.9116 (mm) REVERT: K 20 GLU cc_start: 0.9294 (tm-30) cc_final: 0.8869 (tm-30) REVERT: K 27 LYS cc_start: 0.9127 (tttt) cc_final: 0.8864 (ptmm) REVERT: BA 110 GLU cc_start: 0.9358 (tp30) cc_final: 0.9007 (tp30) REVERT: BA 117 LYS cc_start: 0.9785 (mmmm) cc_final: 0.9354 (mmmm) REVERT: BA 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.9110 (pt0) REVERT: BA 124 GLU cc_start: 0.8653 (pp20) cc_final: 0.8320 (pp20) REVERT: BA 125 ILE cc_start: 0.9485 (mm) cc_final: 0.9188 (pt) REVERT: L 6 GLU cc_start: 0.9297 (tp30) cc_final: 0.8648 (tp30) REVERT: L 10 GLU cc_start: 0.9574 (mm-30) cc_final: 0.9187 (mm-30) REVERT: L 27 LYS cc_start: 0.9381 (tttt) cc_final: 0.9051 (ptmm) REVERT: CA 117 LYS cc_start: 0.9812 (mttt) cc_final: 0.9547 (mmmm) REVERT: CA 120 GLU cc_start: 0.9590 (mt-10) cc_final: 0.9012 (mt-10) REVERT: CA 125 ILE cc_start: 0.9629 (tp) cc_final: 0.9353 (pt) REVERT: M 6 GLU cc_start: 0.9236 (tp30) cc_final: 0.8665 (tp30) REVERT: M 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.9168 (mm-30) REVERT: M 13 LYS cc_start: 0.9703 (mttt) cc_final: 0.9405 (mtpp) REVERT: M 15 TYR cc_start: 0.9507 (t80) cc_final: 0.9144 (t80) REVERT: M 20 GLU cc_start: 0.9307 (tm-30) cc_final: 0.9101 (tm-30) REVERT: M 24 GLU cc_start: 0.9335 (tm-30) cc_final: 0.9118 (tm-30) REVERT: M 25 ILE cc_start: 0.8759 (mt) cc_final: 0.8517 (mt) REVERT: M 27 LYS cc_start: 0.9188 (tttt) cc_final: 0.8961 (ptmm) REVERT: DA 127 LYS cc_start: 0.9477 (tppp) cc_final: 0.9236 (tppp) REVERT: N 6 GLU cc_start: 0.9366 (tp30) cc_final: 0.8742 (tp30) REVERT: N 10 GLU cc_start: 0.9637 (mm-30) cc_final: 0.9125 (mm-30) REVERT: N 24 GLU cc_start: 0.9290 (tm-30) cc_final: 0.8707 (tm-30) REVERT: N 27 LYS cc_start: 0.9275 (tttt) cc_final: 0.8978 (ptmm) REVERT: EA 106 GLU cc_start: 0.9485 (tp30) cc_final: 0.9283 (tp30) REVERT: EA 113 LYS cc_start: 0.9578 (mttt) cc_final: 0.9261 (mtpp) REVERT: EA 117 LYS cc_start: 0.9742 (mttt) cc_final: 0.9439 (mmmm) REVERT: EA 120 GLU cc_start: 0.9601 (mt-10) cc_final: 0.9267 (mt-10) REVERT: EA 124 GLU cc_start: 0.8650 (pp20) cc_final: 0.8406 (pp20) REVERT: EA 125 ILE cc_start: 0.9487 (mm) cc_final: 0.9197 (mm) REVERT: O 6 GLU cc_start: 0.9366 (tp30) cc_final: 0.8567 (tp30) REVERT: O 10 GLU cc_start: 0.9641 (mm-30) cc_final: 0.9005 (mm-30) REVERT: O 13 LYS cc_start: 0.9656 (mttt) cc_final: 0.9328 (mtpp) REVERT: O 20 GLU cc_start: 0.9293 (tm-30) cc_final: 0.9084 (tm-30) REVERT: O 24 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8868 (tm-30) REVERT: O 27 LYS cc_start: 0.9190 (tttt) cc_final: 0.8949 (ptmm) REVERT: FA 106 GLU cc_start: 0.9478 (mm-30) cc_final: 0.9197 (tp30) REVERT: FA 120 GLU cc_start: 0.9542 (mt-10) cc_final: 0.9102 (mt-10) REVERT: FA 129 GLN cc_start: 0.8437 (mt0) cc_final: 0.8229 (mt0) REVERT: P 10 GLU cc_start: 0.9593 (mm-30) cc_final: 0.9303 (mm-30) REVERT: P 27 LYS cc_start: 0.9156 (tttt) cc_final: 0.8848 (ptmm) REVERT: GA 106 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8896 (tm-30) REVERT: Q 6 GLU cc_start: 0.9266 (tp30) cc_final: 0.8566 (tp30) REVERT: Q 10 GLU cc_start: 0.9590 (mm-30) cc_final: 0.8884 (mm-30) REVERT: Q 13 LYS cc_start: 0.9734 (mttt) cc_final: 0.9383 (mtmm) REVERT: Q 20 GLU cc_start: 0.9303 (tm-30) cc_final: 0.9002 (tm-30) REVERT: Q 24 GLU cc_start: 0.9358 (tm-30) cc_final: 0.8688 (tm-30) REVERT: Q 25 ILE cc_start: 0.8943 (mt) cc_final: 0.8695 (mt) REVERT: Q 27 LYS cc_start: 0.9154 (tttt) cc_final: 0.8857 (ptmm) REVERT: HA 106 GLU cc_start: 0.9242 (tm-30) cc_final: 0.9035 (tm-30) REVERT: HA 110 GLU cc_start: 0.9487 (tp30) cc_final: 0.9247 (tp30) REVERT: HA 120 GLU cc_start: 0.9543 (mt-10) cc_final: 0.9255 (tp30) REVERT: HA 125 ILE cc_start: 0.9355 (mm) cc_final: 0.9118 (mm) REVERT: R 6 GLU cc_start: 0.9455 (tp30) cc_final: 0.9241 (mm-30) REVERT: R 10 GLU cc_start: 0.9651 (mm-30) cc_final: 0.9298 (mm-30) REVERT: R 20 GLU cc_start: 0.9249 (tm-30) cc_final: 0.8922 (tm-30) REVERT: R 24 GLU cc_start: 0.9275 (tm-30) cc_final: 0.8697 (tm-30) REVERT: R 27 LYS cc_start: 0.9148 (tttt) cc_final: 0.8912 (ptmm) REVERT: IA 110 GLU cc_start: 0.9589 (tt0) cc_final: 0.8758 (tp30) REVERT: IA 117 LYS cc_start: 0.9818 (mttt) cc_final: 0.9460 (mmmm) REVERT: IA 120 GLU cc_start: 0.9663 (mt-10) cc_final: 0.9085 (pt0) REVERT: IA 124 GLU cc_start: 0.8928 (pp20) cc_final: 0.8283 (pp20) REVERT: IA 125 ILE cc_start: 0.9662 (tp) cc_final: 0.9333 (pt) REVERT: S 6 GLU cc_start: 0.9265 (tp30) cc_final: 0.8601 (tp30) REVERT: S 10 GLU cc_start: 0.9642 (mm-30) cc_final: 0.9047 (mm-30) REVERT: S 13 LYS cc_start: 0.9745 (mttt) cc_final: 0.9467 (mtpp) REVERT: S 20 GLU cc_start: 0.9053 (tm-30) cc_final: 0.8717 (tm-30) REVERT: S 29 GLN cc_start: 0.8661 (mt0) cc_final: 0.8328 (tp-100) REVERT: JA 106 GLU cc_start: 0.9591 (tp30) cc_final: 0.9375 (tp30) REVERT: JA 110 GLU cc_start: 0.9516 (tt0) cc_final: 0.8873 (tp30) REVERT: JA 120 GLU cc_start: 0.9588 (mt-10) cc_final: 0.9194 (tp30) REVERT: JA 124 GLU cc_start: 0.8873 (pp20) cc_final: 0.8541 (pp20) REVERT: JA 125 ILE cc_start: 0.9581 (mm) cc_final: 0.9196 (pt) REVERT: T 6 GLU cc_start: 0.9224 (tp30) cc_final: 0.8858 (tp30) REVERT: T 20 GLU cc_start: 0.9311 (tm-30) cc_final: 0.8930 (tm-30) REVERT: T 24 GLU cc_start: 0.9543 (tp30) cc_final: 0.9045 (tm-30) REVERT: KA 103 LYS cc_start: 0.9257 (mtpp) cc_final: 0.9047 (mtpp) REVERT: KA 106 GLU cc_start: 0.9515 (tp30) cc_final: 0.9234 (tp30) REVERT: KA 117 LYS cc_start: 0.9816 (mttt) cc_final: 0.9411 (mmmm) REVERT: KA 120 GLU cc_start: 0.9574 (mt-10) cc_final: 0.9093 (mt-10) REVERT: KA 124 GLU cc_start: 0.9402 (tm-30) cc_final: 0.9098 (tm-30) REVERT: U 10 GLU cc_start: 0.9704 (mm-30) cc_final: 0.9399 (mm-30) REVERT: U 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8885 (tm-30) REVERT: U 24 GLU cc_start: 0.9315 (tm-30) cc_final: 0.8854 (tm-30) REVERT: LA 106 GLU cc_start: 0.9610 (tp30) cc_final: 0.9405 (tp30) REVERT: LA 117 LYS cc_start: 0.9757 (mmmm) cc_final: 0.9441 (mmmm) REVERT: LA 120 GLU cc_start: 0.9574 (mt-10) cc_final: 0.8911 (pt0) REVERT: LA 124 GLU cc_start: 0.9404 (mm-30) cc_final: 0.9027 (mm-30) REVERT: V 6 GLU cc_start: 0.9352 (tp30) cc_final: 0.8750 (tp30) REVERT: V 8 ASP cc_start: 0.9514 (m-30) cc_final: 0.9300 (m-30) REVERT: V 10 GLU cc_start: 0.9602 (mm-30) cc_final: 0.9292 (mm-30) REVERT: V 20 GLU cc_start: 0.9317 (tm-30) cc_final: 0.9036 (tm-30) REVERT: V 24 GLU cc_start: 0.9334 (tm-30) cc_final: 0.8722 (tm-30) REVERT: V 25 ILE cc_start: 0.9057 (mt) cc_final: 0.8802 (mt) REVERT: V 27 LYS cc_start: 0.9269 (tttt) cc_final: 0.8966 (ptmm) REVERT: MA 120 GLU cc_start: 0.9479 (mt-10) cc_final: 0.8958 (mt-10) REVERT: W 6 GLU cc_start: 0.9242 (tp30) cc_final: 0.8646 (tp30) REVERT: W 10 GLU cc_start: 0.9641 (mm-30) cc_final: 0.9214 (mm-30) REVERT: W 13 LYS cc_start: 0.9683 (mttt) cc_final: 0.9446 (mtpp) REVERT: W 24 GLU cc_start: 0.9006 (tm-30) cc_final: 0.8704 (tm-30) REVERT: W 27 LYS cc_start: 0.9373 (tttt) cc_final: 0.9136 (ptmm) REVERT: NA 106 GLU cc_start: 0.9527 (tp30) cc_final: 0.9300 (tp30) REVERT: NA 117 LYS cc_start: 0.9770 (mttt) cc_final: 0.9494 (mmmm) REVERT: NA 120 GLU cc_start: 0.9634 (mt-10) cc_final: 0.9175 (mt-10) REVERT: X 24 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8941 (tm-30) REVERT: OA 103 LYS cc_start: 0.8955 (mttt) cc_final: 0.8395 (mtmm) REVERT: OA 110 GLU cc_start: 0.9631 (tt0) cc_final: 0.9085 (tp30) REVERT: OA 117 LYS cc_start: 0.9649 (mmmm) cc_final: 0.9366 (mmmm) REVERT: OA 120 GLU cc_start: 0.9476 (mt-10) cc_final: 0.8794 (mt-10) REVERT: OA 124 GLU cc_start: 0.8886 (pp20) cc_final: 0.8636 (pp20) REVERT: OA 125 ILE cc_start: 0.9616 (tp) cc_final: 0.9382 (pt) REVERT: OA 127 LYS cc_start: 0.9177 (tppt) cc_final: 0.8910 (tppt) REVERT: Y 6 GLU cc_start: 0.9289 (tp30) cc_final: 0.8865 (tp30) REVERT: Y 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9337 (mm-30) REVERT: Y 13 LYS cc_start: 0.9698 (mttt) cc_final: 0.9472 (mtpp) REVERT: Y 20 GLU cc_start: 0.9364 (tm-30) cc_final: 0.9137 (tm-30) REVERT: Y 24 GLU cc_start: 0.9406 (tm-30) cc_final: 0.8753 (tm-30) REVERT: Y 25 ILE cc_start: 0.8964 (mt) cc_final: 0.8654 (mt) REVERT: Y 27 LYS cc_start: 0.9170 (tttt) cc_final: 0.8821 (ptmm) REVERT: PA 124 GLU cc_start: 0.9051 (pp20) cc_final: 0.8739 (pp20) REVERT: PA 125 ILE cc_start: 0.9571 (tp) cc_final: 0.9325 (pt) REVERT: Z 6 GLU cc_start: 0.9285 (tp30) cc_final: 0.8888 (tp30) REVERT: Z 10 GLU cc_start: 0.9652 (mm-30) cc_final: 0.9370 (mm-30) REVERT: Z 13 LYS cc_start: 0.9727 (mttt) cc_final: 0.9406 (mtpp) REVERT: Z 24 GLU cc_start: 0.9371 (tm-30) cc_final: 0.8668 (tm-30) REVERT: Z 27 LYS cc_start: 0.9234 (tttt) cc_final: 0.8996 (ptmm) REVERT: QA 106 GLU cc_start: 0.9426 (tp30) cc_final: 0.9168 (tp30) REVERT: QA 110 GLU cc_start: 0.9572 (tt0) cc_final: 0.8849 (tp30) REVERT: QA 120 GLU cc_start: 0.9620 (mt-10) cc_final: 0.9213 (pt0) REVERT: a 6 GLU cc_start: 0.9342 (tp30) cc_final: 0.8568 (tp30) REVERT: a 10 GLU cc_start: 0.9614 (mm-30) cc_final: 0.9130 (mm-30) REVERT: a 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8994 (tm-30) REVERT: a 24 GLU cc_start: 0.9176 (tm-30) cc_final: 0.8482 (tm-30) REVERT: a 27 LYS cc_start: 0.9273 (tttt) cc_final: 0.8908 (ptmm) REVERT: RA 106 GLU cc_start: 0.9510 (tp30) cc_final: 0.9299 (tp30) REVERT: RA 110 GLU cc_start: 0.9350 (tp30) cc_final: 0.9118 (tp30) REVERT: RA 117 LYS cc_start: 0.9783 (mttt) cc_final: 0.9433 (mmmm) REVERT: RA 120 GLU cc_start: 0.9596 (mt-10) cc_final: 0.9127 (mt-10) REVERT: RA 125 ILE cc_start: 0.9656 (tp) cc_final: 0.9431 (tp) REVERT: RA 129 GLN cc_start: 0.8747 (mt0) cc_final: 0.8417 (mp10) REVERT: b 6 GLU cc_start: 0.9338 (tp30) cc_final: 0.9027 (mm-30) REVERT: b 10 GLU cc_start: 0.9660 (mm-30) cc_final: 0.9222 (mm-30) REVERT: b 13 LYS cc_start: 0.9736 (mtpp) cc_final: 0.9377 (mtpp) REVERT: SA 120 GLU cc_start: 0.9497 (tp30) cc_final: 0.8836 (tp30) REVERT: c 6 GLU cc_start: 0.9238 (tp30) cc_final: 0.8547 (tp30) REVERT: c 10 GLU cc_start: 0.9604 (mm-30) cc_final: 0.9209 (mm-30) REVERT: c 24 GLU cc_start: 0.9251 (tm-30) cc_final: 0.8795 (tm-30) REVERT: c 27 LYS cc_start: 0.9128 (tttt) cc_final: 0.8877 (ptmm) REVERT: TA 106 GLU cc_start: 0.9587 (tp30) cc_final: 0.9339 (tp30) REVERT: TA 110 GLU cc_start: 0.9404 (tt0) cc_final: 0.8917 (tp30) REVERT: TA 125 ILE cc_start: 0.9661 (mm) cc_final: 0.9364 (mm) REVERT: d 6 GLU cc_start: 0.9266 (tp30) cc_final: 0.8277 (tp30) REVERT: d 10 GLU cc_start: 0.9605 (mm-30) cc_final: 0.9030 (mm-30) REVERT: d 13 LYS cc_start: 0.9745 (mttt) cc_final: 0.9487 (mtpp) REVERT: d 20 GLU cc_start: 0.9198 (tm-30) cc_final: 0.8984 (tm-30) REVERT: d 24 GLU cc_start: 0.9626 (tp30) cc_final: 0.8838 (tm-30) REVERT: UA 106 GLU cc_start: 0.9470 (tp30) cc_final: 0.9185 (tp30) REVERT: UA 120 GLU cc_start: 0.9601 (mt-10) cc_final: 0.9106 (pt0) REVERT: UA 127 LYS cc_start: 0.9232 (tppt) cc_final: 0.8984 (tppt) REVERT: e 6 GLU cc_start: 0.9463 (tp30) cc_final: 0.9246 (mm-30) REVERT: e 10 GLU cc_start: 0.9654 (mm-30) cc_final: 0.9347 (mm-30) REVERT: e 13 LYS cc_start: 0.9759 (mttt) cc_final: 0.9452 (mtpp) REVERT: VA 110 GLU cc_start: 0.9630 (tp30) cc_final: 0.9253 (tp30) REVERT: VA 120 GLU cc_start: 0.9630 (mt-10) cc_final: 0.9006 (mt-10) REVERT: VA 124 GLU cc_start: 0.8587 (pp20) cc_final: 0.8072 (pp20) REVERT: VA 125 ILE cc_start: 0.9478 (mm) cc_final: 0.9078 (mm) REVERT: VA 127 LYS cc_start: 0.9451 (tppp) cc_final: 0.9182 (tppp) REVERT: f 10 GLU cc_start: 0.9655 (mm-30) cc_final: 0.9355 (mm-30) REVERT: f 20 GLU cc_start: 0.9355 (tm-30) cc_final: 0.9094 (tm-30) REVERT: f 24 GLU cc_start: 0.9110 (tm-30) cc_final: 0.8392 (tm-30) REVERT: WA 110 GLU cc_start: 0.9553 (mt-10) cc_final: 0.9292 (tp30) REVERT: WA 120 GLU cc_start: 0.9610 (mt-10) cc_final: 0.8935 (mt-10) REVERT: WA 124 GLU cc_start: 0.9403 (mm-30) cc_final: 0.9158 (mm-30) REVERT: WA 125 ILE cc_start: 0.9543 (mm) cc_final: 0.9217 (pt) REVERT: WA 127 LYS cc_start: 0.9457 (tppp) cc_final: 0.9166 (tppp) REVERT: g 6 GLU cc_start: 0.9294 (tp30) cc_final: 0.8578 (mm-30) REVERT: g 10 GLU cc_start: 0.9584 (mm-30) cc_final: 0.8929 (mm-30) REVERT: g 29 GLN cc_start: 0.8887 (mt0) cc_final: 0.8507 (tp-100) REVERT: XA 120 GLU cc_start: 0.9638 (mt-10) cc_final: 0.9156 (mt-10) REVERT: h 13 LYS cc_start: 0.9717 (mttt) cc_final: 0.9498 (mtpp) REVERT: h 24 GLU cc_start: 0.9262 (tm-30) cc_final: 0.8728 (tm-30) REVERT: h 27 LYS cc_start: 0.9286 (tttt) cc_final: 0.8966 (ptmm) REVERT: YA 103 LYS cc_start: 0.8946 (mttt) cc_final: 0.8669 (mtpp) REVERT: YA 110 GLU cc_start: 0.9687 (tt0) cc_final: 0.9108 (tp30) REVERT: YA 125 ILE cc_start: 0.9541 (mm) cc_final: 0.9144 (pt) REVERT: i 10 GLU cc_start: 0.9710 (mm-30) cc_final: 0.9278 (mm-30) REVERT: i 27 LYS cc_start: 0.9389 (tttt) cc_final: 0.9066 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9649 (mt-10) cc_final: 0.8903 (tp30) REVERT: ZA 124 GLU cc_start: 0.9544 (mm-30) cc_final: 0.8505 (mm-30) REVERT: j 6 GLU cc_start: 0.9096 (tp30) cc_final: 0.8093 (tp30) REVERT: j 10 GLU cc_start: 0.9621 (mm-30) cc_final: 0.9013 (mm-30) REVERT: j 20 GLU cc_start: 0.9297 (tm-30) cc_final: 0.9052 (tm-30) REVERT: j 24 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8934 (tm-30) REVERT: j 25 ILE cc_start: 0.8903 (mt) cc_final: 0.8688 (mt) REVERT: j 27 LYS cc_start: 0.9299 (tttt) cc_final: 0.9015 (ptmm) REVERT: aA 117 LYS cc_start: 0.9732 (mmmm) cc_final: 0.9322 (mmmm) REVERT: aA 120 GLU cc_start: 0.9655 (mt-10) cc_final: 0.9144 (mt-10) REVERT: aA 124 GLU cc_start: 0.8521 (pp20) cc_final: 0.8311 (pp20) REVERT: aA 125 ILE cc_start: 0.9488 (mm) cc_final: 0.9125 (pt) REVERT: k 6 GLU cc_start: 0.9333 (tp30) cc_final: 0.8588 (tp30) REVERT: k 10 GLU cc_start: 0.9641 (mm-30) cc_final: 0.9206 (mm-30) REVERT: k 24 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8875 (tm-30) REVERT: k 27 LYS cc_start: 0.9259 (tttt) cc_final: 0.9013 (ttpt) REVERT: bA 106 GLU cc_start: 0.9586 (tp30) cc_final: 0.9279 (tp30) REVERT: bA 110 GLU cc_start: 0.9611 (tp30) cc_final: 0.9256 (tp30) REVERT: bA 120 GLU cc_start: 0.9598 (mt-10) cc_final: 0.9009 (mt-10) REVERT: bA 124 GLU cc_start: 0.8937 (pp20) cc_final: 0.8406 (pp20) REVERT: bA 125 ILE cc_start: 0.9635 (tp) cc_final: 0.9217 (pt) REVERT: bA 127 LYS cc_start: 0.9323 (tppp) cc_final: 0.8979 (tppt) REVERT: l 6 GLU cc_start: 0.9260 (tp30) cc_final: 0.8544 (tp30) REVERT: l 10 GLU cc_start: 0.9574 (mm-30) cc_final: 0.9138 (mm-30) REVERT: l 20 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8890 (tm-30) REVERT: l 27 LYS cc_start: 0.9328 (tttt) cc_final: 0.9124 (ttpt) REVERT: cA 106 GLU cc_start: 0.9630 (tp30) cc_final: 0.9367 (tp30) REVERT: cA 117 LYS cc_start: 0.9776 (mttt) cc_final: 0.9358 (mmmm) REVERT: cA 119 LEU cc_start: 0.9304 (mt) cc_final: 0.9080 (mt) REVERT: cA 120 GLU cc_start: 0.9621 (mt-10) cc_final: 0.9192 (pt0) REVERT: m 6 GLU cc_start: 0.9328 (tp30) cc_final: 0.8873 (tp30) REVERT: m 10 GLU cc_start: 0.9537 (mm-30) cc_final: 0.9264 (mm-30) REVERT: m 20 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8880 (tm-30) REVERT: m 24 GLU cc_start: 0.9217 (tm-30) cc_final: 0.8753 (tm-30) REVERT: m 27 LYS cc_start: 0.9381 (tttt) cc_final: 0.9101 (ptmm) REVERT: dA 106 GLU cc_start: 0.9491 (tp30) cc_final: 0.9208 (tp30) REVERT: dA 110 GLU cc_start: 0.9603 (tt0) cc_final: 0.8799 (tp30) REVERT: dA 113 LYS cc_start: 0.9618 (mtpt) cc_final: 0.9337 (mtpp) REVERT: dA 117 LYS cc_start: 0.9752 (mttt) cc_final: 0.9542 (mmmm) REVERT: dA 120 GLU cc_start: 0.9375 (mt-10) cc_final: 0.8925 (mt-10) REVERT: n 6 GLU cc_start: 0.9179 (tp30) cc_final: 0.8869 (tp30) REVERT: n 20 GLU cc_start: 0.9217 (tm-30) cc_final: 0.8937 (tm-30) REVERT: n 24 GLU cc_start: 0.9131 (tm-30) cc_final: 0.8864 (tm-30) REVERT: eA 110 GLU cc_start: 0.9643 (tt0) cc_final: 0.8931 (tp30) REVERT: eA 120 GLU cc_start: 0.9615 (mt-10) cc_final: 0.9366 (tp30) REVERT: o 6 GLU cc_start: 0.9290 (tp30) cc_final: 0.8686 (tp30) REVERT: o 10 GLU cc_start: 0.9598 (mm-30) cc_final: 0.9230 (mm-30) REVERT: o 13 LYS cc_start: 0.9748 (mttt) cc_final: 0.9494 (mtpp) REVERT: o 20 GLU cc_start: 0.9251 (tm-30) cc_final: 0.9026 (tm-30) REVERT: o 24 GLU cc_start: 0.9312 (tm-30) cc_final: 0.8746 (tm-30) REVERT: o 27 LYS cc_start: 0.9161 (tttt) cc_final: 0.8903 (ptmm) REVERT: fA 117 LYS cc_start: 0.9742 (mttt) cc_final: 0.9431 (mmmm) REVERT: fA 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.8997 (mt-10) REVERT: fA 124 GLU cc_start: 0.9537 (mm-30) cc_final: 0.9262 (mm-30) REVERT: p 6 GLU cc_start: 0.9262 (tp30) cc_final: 0.8870 (tp30) REVERT: p 24 GLU cc_start: 0.9325 (tm-30) cc_final: 0.8879 (tm-30) REVERT: p 27 LYS cc_start: 0.9379 (tttt) cc_final: 0.9062 (ptmm) REVERT: gA 119 LEU cc_start: 0.9341 (mt) cc_final: 0.9038 (mt) REVERT: gA 120 GLU cc_start: 0.9669 (mt-10) cc_final: 0.9212 (mt-10) REVERT: gA 124 GLU cc_start: 0.8700 (pp20) cc_final: 0.8286 (pp20) REVERT: gA 125 ILE cc_start: 0.9510 (mm) cc_final: 0.9221 (mm) REVERT: gA 127 LYS cc_start: 0.9332 (tppp) cc_final: 0.9121 (tppp) REVERT: q 6 GLU cc_start: 0.9230 (tp30) cc_final: 0.8511 (tp30) REVERT: q 10 GLU cc_start: 0.9662 (mm-30) cc_final: 0.9123 (mm-30) REVERT: q 15 TYR cc_start: 0.9498 (t80) cc_final: 0.9297 (t80) REVERT: q 24 GLU cc_start: 0.9101 (tm-30) cc_final: 0.8542 (tm-30) REVERT: q 27 LYS cc_start: 0.9311 (tttt) cc_final: 0.8992 (ptmm) REVERT: hA 106 GLU cc_start: 0.9529 (tp30) cc_final: 0.9039 (tp30) REVERT: hA 117 LYS cc_start: 0.9769 (mttt) cc_final: 0.9378 (mmmm) REVERT: hA 120 GLU cc_start: 0.9539 (mt-10) cc_final: 0.9045 (pt0) REVERT: hA 124 GLU cc_start: 0.8774 (pp20) cc_final: 0.8032 (pp20) REVERT: hA 125 ILE cc_start: 0.9472 (mm) cc_final: 0.9084 (mm) REVERT: r 6 GLU cc_start: 0.9191 (tp30) cc_final: 0.8571 (tp30) REVERT: r 10 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9319 (mm-30) REVERT: r 13 LYS cc_start: 0.9679 (mttt) cc_final: 0.9374 (mtpp) REVERT: iA 106 GLU cc_start: 0.9402 (tp30) cc_final: 0.9196 (tp30) REVERT: iA 110 GLU cc_start: 0.9430 (tp30) cc_final: 0.9165 (tp30) REVERT: iA 117 LYS cc_start: 0.9746 (mmmm) cc_final: 0.9427 (mmmm) REVERT: iA 120 GLU cc_start: 0.9563 (mt-10) cc_final: 0.9082 (pt0) REVERT: iA 124 GLU cc_start: 0.8770 (pp20) cc_final: 0.8047 (pp20) REVERT: iA 125 ILE cc_start: 0.9525 (mm) cc_final: 0.9248 (mm) REVERT: s 6 GLU cc_start: 0.9289 (tp30) cc_final: 0.8594 (tp30) REVERT: s 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9308 (mm-30) REVERT: jA 120 GLU cc_start: 0.9691 (mt-10) cc_final: 0.9276 (pt0) REVERT: jA 125 ILE cc_start: 0.9523 (mm) cc_final: 0.9297 (mm) REVERT: t 6 GLU cc_start: 0.9239 (tp30) cc_final: 0.8618 (tp30) REVERT: t 10 GLU cc_start: 0.9562 (mm-30) cc_final: 0.9134 (mm-30) REVERT: t 20 GLU cc_start: 0.9279 (tm-30) cc_final: 0.9050 (tm-30) REVERT: kA 106 GLU cc_start: 0.9584 (tp30) cc_final: 0.9321 (tp30) REVERT: kA 110 GLU cc_start: 0.9394 (tp30) cc_final: 0.9159 (tp30) REVERT: kA 117 LYS cc_start: 0.9784 (mmmm) cc_final: 0.9520 (mtpp) REVERT: kA 120 GLU cc_start: 0.9564 (mt-10) cc_final: 0.8948 (mt-10) REVERT: kA 124 GLU cc_start: 0.9506 (mm-30) cc_final: 0.9182 (mm-30) REVERT: u 6 GLU cc_start: 0.9219 (tp30) cc_final: 0.8433 (tp30) REVERT: u 10 GLU cc_start: 0.9597 (mm-30) cc_final: 0.9078 (mm-30) REVERT: u 19 LEU cc_start: 0.9368 (mm) cc_final: 0.8970 (mm) REVERT: u 20 GLU cc_start: 0.9227 (tm-30) cc_final: 0.8955 (tm-30) REVERT: lA 106 GLU cc_start: 0.9124 (pm20) cc_final: 0.8824 (pm20) REVERT: lA 110 GLU cc_start: 0.9603 (tt0) cc_final: 0.9061 (tp30) REVERT: lA 120 GLU cc_start: 0.9671 (mt-10) cc_final: 0.9104 (mt-10) REVERT: lA 124 GLU cc_start: 0.9262 (tm-30) cc_final: 0.8964 (pp20) REVERT: lA 127 LYS cc_start: 0.9499 (tppp) cc_final: 0.9220 (tppp) REVERT: v 6 GLU cc_start: 0.9305 (tp30) cc_final: 0.8570 (tp30) REVERT: v 10 GLU cc_start: 0.9678 (mm-30) cc_final: 0.9003 (mm-30) REVERT: v 13 LYS cc_start: 0.9777 (mttt) cc_final: 0.9506 (mtpp) REVERT: v 24 GLU cc_start: 0.9378 (tm-30) cc_final: 0.8933 (tm-30) REVERT: mA 106 GLU cc_start: 0.9631 (tp30) cc_final: 0.9360 (tp30) REVERT: w 24 GLU cc_start: 0.9610 (tp30) cc_final: 0.9312 (tm-30) REVERT: w 27 LYS cc_start: 0.9355 (tttt) cc_final: 0.9145 (ptmm) REVERT: nA 110 GLU cc_start: 0.9600 (mt-10) cc_final: 0.9201 (tp30) REVERT: nA 117 LYS cc_start: 0.9731 (mttm) cc_final: 0.9436 (mmmm) REVERT: nA 120 GLU cc_start: 0.9590 (mt-10) cc_final: 0.9101 (pt0) REVERT: nA 125 ILE cc_start: 0.9633 (mm) cc_final: 0.9366 (pt) REVERT: nA 127 LYS cc_start: 0.9338 (tppp) cc_final: 0.9127 (mmtt) REVERT: x 10 GLU cc_start: 0.9708 (mm-30) cc_final: 0.9396 (mm-30) REVERT: x 24 GLU cc_start: 0.9581 (tp30) cc_final: 0.8928 (tm-30) REVERT: oA 106 GLU cc_start: 0.9670 (tp30) cc_final: 0.9437 (tp30) REVERT: oA 110 GLU cc_start: 0.9493 (tt0) cc_final: 0.9147 (tp30) REVERT: y 10 GLU cc_start: 0.9712 (mm-30) cc_final: 0.9448 (mm-30) REVERT: y 13 LYS cc_start: 0.9677 (mttt) cc_final: 0.9440 (mtpp) REVERT: y 24 GLU cc_start: 0.9458 (tm-30) cc_final: 0.9092 (tm-30) REVERT: pA 110 GLU cc_start: 0.9493 (tp30) cc_final: 0.9180 (tp30) REVERT: pA 117 LYS cc_start: 0.9769 (mttt) cc_final: 0.9399 (mmmm) REVERT: pA 120 GLU cc_start: 0.9672 (mt-10) cc_final: 0.9214 (pt0) REVERT: pA 127 LYS cc_start: 0.9456 (tppp) cc_final: 0.9250 (mptt) REVERT: z 10 GLU cc_start: 0.9695 (mm-30) cc_final: 0.9270 (mm-30) REVERT: z 24 GLU cc_start: 0.9386 (tm-30) cc_final: 0.8955 (tm-30) REVERT: z 27 LYS cc_start: 0.9221 (tttt) cc_final: 0.8951 (ptmm) REVERT: qA 110 GLU cc_start: 0.9494 (tt0) cc_final: 0.9029 (tp30) REVERT: qA 120 GLU cc_start: 0.9457 (mt-10) cc_final: 0.9104 (pt0) REVERT: qA 125 ILE cc_start: 0.9616 (mm) cc_final: 0.9350 (mm) REVERT: 1 6 GLU cc_start: 0.9366 (tp30) cc_final: 0.9107 (tp30) REVERT: 1 10 GLU cc_start: 0.9528 (mm-30) cc_final: 0.9255 (mm-30) REVERT: 1 24 GLU cc_start: 0.9607 (tp30) cc_final: 0.8983 (tm-30) REVERT: 1 27 LYS cc_start: 0.9400 (tttt) cc_final: 0.9019 (ptmm) REVERT: rA 110 GLU cc_start: 0.9629 (tp30) cc_final: 0.9243 (tp30) REVERT: rA 120 GLU cc_start: 0.9699 (mt-10) cc_final: 0.9310 (tp30) REVERT: rA 124 GLU cc_start: 0.9422 (tm-30) cc_final: 0.9147 (tm-30) REVERT: rA 127 LYS cc_start: 0.9500 (tppp) cc_final: 0.9228 (mptt) outliers start: 2 outliers final: 2 residues processed: 1396 average time/residue: 0.3576 time to fit residues: 752.3339 Evaluate side-chains 1124 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1122 time to evaluate : 2.569 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 68 optimal weight: 10.0000 chunk 184 optimal weight: 4.9990 chunk 40 optimal weight: 0.9990 chunk 120 optimal weight: 7.9990 chunk 50 optimal weight: 8.9990 chunk 205 optimal weight: 4.9990 chunk 170 optimal weight: 0.4980 chunk 94 optimal weight: 3.9990 chunk 17 optimal weight: 0.9980 chunk 67 optimal weight: 10.0000 chunk 107 optimal weight: 5.9990 overall best weight: 2.2986 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 101 GLN p 1 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8635 moved from start: 0.4738 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.035 23956 Z= 0.181 Angle : 0.467 6.166 32118 Z= 0.264 Chirality : 0.034 0.148 3922 Planarity : 0.002 0.012 4028 Dihedral : 4.706 58.465 3180 Min Nonbonded Distance : 2.438 Molprobity Statistics. All-atom Clashscore : 7.26 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % 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: 5.33 (0.12), residues: 2862 helix: 3.44 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.001 HISMA 122 TYR 0.019 0.001 TYR Q 15 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1389 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1389 time to evaluate : 2.838 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 GLU cc_start: 0.9671 (mm-30) cc_final: 0.9339 (mm-30) REVERT: A 13 LYS cc_start: 0.9744 (mttt) cc_final: 0.9460 (mtpp) REVERT: A 24 GLU cc_start: 0.9307 (tm-30) cc_final: 0.9021 (tm-30) REVERT: A 27 LYS cc_start: 0.8951 (tttt) cc_final: 0.8576 (ptmm) REVERT: 0 103 LYS cc_start: 0.9143 (mttt) cc_final: 0.8859 (mtpp) REVERT: 0 117 LYS cc_start: 0.9750 (mttt) cc_final: 0.9540 (mmmm) REVERT: 0 120 GLU cc_start: 0.9575 (mt-10) cc_final: 0.9066 (mt-10) REVERT: 0 124 GLU cc_start: 0.8631 (pp20) cc_final: 0.8315 (pp20) REVERT: B 6 GLU cc_start: 0.9352 (tp30) cc_final: 0.8683 (tp30) REVERT: B 8 ASP cc_start: 0.9519 (m-30) cc_final: 0.9300 (m-30) REVERT: B 10 GLU cc_start: 0.9632 (mm-30) cc_final: 0.9194 (mm-30) REVERT: B 20 GLU cc_start: 0.9378 (tm-30) cc_final: 0.9056 (tm-30) REVERT: B 24 GLU cc_start: 0.9147 (tm-30) cc_final: 0.8583 (tm-30) REVERT: B 27 LYS cc_start: 0.9134 (tttt) cc_final: 0.8827 (ptmm) REVERT: 2 106 GLU cc_start: 0.9513 (tp30) cc_final: 0.9267 (tp30) REVERT: 2 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.8911 (tp30) REVERT: 2 117 LYS cc_start: 0.9765 (mttt) cc_final: 0.9409 (mmmm) REVERT: 2 120 GLU cc_start: 0.9545 (mt-10) cc_final: 0.9146 (mt-10) REVERT: C 6 GLU cc_start: 0.9289 (tp30) cc_final: 0.8561 (tp30) REVERT: C 10 GLU cc_start: 0.9632 (mm-30) cc_final: 0.9086 (mm-30) REVERT: C 24 GLU cc_start: 0.9310 (tm-30) cc_final: 0.9080 (tm-30) REVERT: C 27 LYS cc_start: 0.9143 (tttt) cc_final: 0.8932 (ptmm) REVERT: 3 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9489 (mmmm) REVERT: 3 120 GLU cc_start: 0.9525 (mt-10) cc_final: 0.9095 (pt0) REVERT: 3 125 ILE cc_start: 0.9563 (tp) cc_final: 0.9338 (pt) REVERT: D 6 GLU cc_start: 0.9178 (tp30) cc_final: 0.8798 (tp30) REVERT: D 24 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8841 (tm-30) REVERT: D 27 LYS cc_start: 0.9152 (tttt) cc_final: 0.8786 (ptmm) REVERT: 4 110 GLU cc_start: 0.9601 (tt0) cc_final: 0.9060 (tp30) REVERT: 4 120 GLU cc_start: 0.9674 (mt-10) cc_final: 0.9247 (pt0) REVERT: 4 124 GLU cc_start: 0.8653 (pp20) cc_final: 0.8148 (pp20) REVERT: 4 125 ILE cc_start: 0.9418 (mm) cc_final: 0.9035 (mm) REVERT: E 8 ASP cc_start: 0.9729 (m-30) cc_final: 0.9480 (m-30) REVERT: E 15 TYR cc_start: 0.9536 (t80) cc_final: 0.9264 (t80) REVERT: E 24 GLU cc_start: 0.9200 (tm-30) cc_final: 0.8879 (tm-30) REVERT: E 25 ILE cc_start: 0.8862 (mt) cc_final: 0.8616 (mt) REVERT: E 27 LYS cc_start: 0.9214 (tttt) cc_final: 0.8913 (ptmm) REVERT: 5 117 LYS cc_start: 0.9791 (mttt) cc_final: 0.9422 (mmmm) REVERT: 5 120 GLU cc_start: 0.9551 (mt-10) cc_final: 0.9066 (pt0) REVERT: 5 125 ILE cc_start: 0.9501 (mm) cc_final: 0.9155 (pt) REVERT: F 6 GLU cc_start: 0.9272 (tp30) cc_final: 0.8863 (tp30) REVERT: F 24 GLU cc_start: 0.9202 (tm-30) cc_final: 0.8646 (tm-30) REVERT: F 27 LYS cc_start: 0.9396 (tttt) cc_final: 0.9175 (ttmt) REVERT: 6 106 GLU cc_start: 0.9410 (tp30) cc_final: 0.8939 (tp30) REVERT: 6 110 GLU cc_start: 0.9585 (mt-10) cc_final: 0.9352 (tp30) REVERT: 6 117 LYS cc_start: 0.9731 (mttt) cc_final: 0.9471 (mmmm) REVERT: 6 120 GLU cc_start: 0.9534 (mt-10) cc_final: 0.9207 (pt0) REVERT: 6 127 LYS cc_start: 0.9044 (tppt) cc_final: 0.8832 (tppt) REVERT: G 6 GLU cc_start: 0.9306 (tp30) cc_final: 0.8843 (tp30) REVERT: G 10 GLU cc_start: 0.9676 (mm-30) cc_final: 0.9300 (mm-30) REVERT: G 13 LYS cc_start: 0.9711 (mttt) cc_final: 0.9463 (mtpp) REVERT: G 24 GLU cc_start: 0.9196 (tm-30) cc_final: 0.8723 (tm-30) REVERT: G 27 LYS cc_start: 0.9373 (tttt) cc_final: 0.9041 (ptmm) REVERT: 7 106 GLU cc_start: 0.9533 (mm-30) cc_final: 0.9249 (tp30) REVERT: 7 110 GLU cc_start: 0.9356 (tp30) cc_final: 0.9105 (tp30) REVERT: H 10 GLU cc_start: 0.9635 (mm-30) cc_final: 0.8898 (mm-30) REVERT: H 13 LYS cc_start: 0.9759 (mttt) cc_final: 0.9354 (mtmm) REVERT: 8 103 LYS cc_start: 0.9370 (mtpp) cc_final: 0.9088 (mtmm) REVERT: 8 117 LYS cc_start: 0.9789 (mmmm) cc_final: 0.9404 (mmmm) REVERT: 8 120 GLU cc_start: 0.9448 (mt-10) cc_final: 0.8981 (pt0) REVERT: I 6 GLU cc_start: 0.9332 (tp30) cc_final: 0.8680 (tp30) REVERT: I 8 ASP cc_start: 0.9726 (m-30) cc_final: 0.9525 (m-30) REVERT: I 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.9182 (mm-30) REVERT: I 13 LYS cc_start: 0.9753 (mttt) cc_final: 0.9474 (mtpp) REVERT: I 20 GLU cc_start: 0.9170 (tm-30) cc_final: 0.8925 (tm-30) REVERT: 9 110 GLU cc_start: 0.9589 (tt0) cc_final: 0.8964 (tp30) REVERT: 9 117 LYS cc_start: 0.9748 (mttt) cc_final: 0.9352 (mmmm) REVERT: 9 120 GLU cc_start: 0.9353 (mt-10) cc_final: 0.8894 (pt0) REVERT: 9 125 ILE cc_start: 0.9436 (mm) cc_final: 0.9184 (mm) REVERT: J 6 GLU cc_start: 0.9250 (tp30) cc_final: 0.8760 (tp30) REVERT: J 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9377 (mm-30) REVERT: J 20 GLU cc_start: 0.9191 (tm-30) cc_final: 0.8837 (tm-30) REVERT: AA 120 GLU cc_start: 0.9508 (mt-10) cc_final: 0.9135 (pt0) REVERT: AA 125 ILE cc_start: 0.9574 (mm) cc_final: 0.9265 (mm) REVERT: AA 127 LYS cc_start: 0.9384 (tppp) cc_final: 0.9184 (tppp) REVERT: K 6 GLU cc_start: 0.9286 (tp30) cc_final: 0.8389 (tp30) REVERT: K 10 GLU cc_start: 0.9628 (mm-30) cc_final: 0.9089 (mm-30) REVERT: K 13 LYS cc_start: 0.9729 (mtpp) cc_final: 0.9500 (mtpp) REVERT: K 19 LEU cc_start: 0.9351 (mm) cc_final: 0.9083 (mm) REVERT: K 20 GLU cc_start: 0.9340 (tm-30) cc_final: 0.9072 (tm-30) REVERT: K 27 LYS cc_start: 0.9240 (tttt) cc_final: 0.8985 (ptmm) REVERT: BA 110 GLU cc_start: 0.9393 (tp30) cc_final: 0.9066 (tp30) REVERT: BA 117 LYS cc_start: 0.9772 (mmmm) cc_final: 0.9461 (mmmm) REVERT: BA 120 GLU cc_start: 0.9619 (mt-10) cc_final: 0.9117 (mt-10) REVERT: BA 124 GLU cc_start: 0.8638 (pp20) cc_final: 0.8114 (pp20) REVERT: BA 125 ILE cc_start: 0.9482 (mm) cc_final: 0.9250 (mm) REVERT: L 6 GLU cc_start: 0.9282 (tp30) cc_final: 0.8624 (tp30) REVERT: L 10 GLU cc_start: 0.9579 (mm-30) cc_final: 0.9176 (mm-30) REVERT: L 20 GLU cc_start: 0.9111 (tm-30) cc_final: 0.8881 (tm-30) REVERT: L 27 LYS cc_start: 0.9397 (tttt) cc_final: 0.9073 (ptmm) REVERT: CA 117 LYS cc_start: 0.9793 (mttt) cc_final: 0.9461 (mmmm) REVERT: CA 120 GLU cc_start: 0.9586 (mt-10) cc_final: 0.9031 (mp0) REVERT: CA 125 ILE cc_start: 0.9578 (tp) cc_final: 0.9306 (pt) REVERT: M 6 GLU cc_start: 0.9191 (tp30) cc_final: 0.8626 (tp30) REVERT: M 10 GLU cc_start: 0.9660 (mm-30) cc_final: 0.9192 (mm-30) REVERT: M 13 LYS cc_start: 0.9728 (mttt) cc_final: 0.9439 (mtpp) REVERT: M 15 TYR cc_start: 0.9499 (t80) cc_final: 0.9097 (t80) REVERT: M 20 GLU cc_start: 0.9320 (tm-30) cc_final: 0.9104 (tm-30) REVERT: M 24 GLU cc_start: 0.9336 (tm-30) cc_final: 0.9087 (tm-30) REVERT: M 27 LYS cc_start: 0.9158 (tttt) cc_final: 0.8920 (ptmm) REVERT: DA 117 LYS cc_start: 0.9695 (mmmm) cc_final: 0.9491 (mmmm) REVERT: DA 127 LYS cc_start: 0.9471 (tppp) cc_final: 0.9222 (tppp) REVERT: N 6 GLU cc_start: 0.9367 (tp30) cc_final: 0.8720 (tp30) REVERT: N 10 GLU cc_start: 0.9624 (mm-30) cc_final: 0.9122 (mm-30) REVERT: N 24 GLU cc_start: 0.9131 (tm-30) cc_final: 0.8905 (tm-30) REVERT: N 27 LYS cc_start: 0.9290 (tttt) cc_final: 0.8990 (ptmm) REVERT: EA 106 GLU cc_start: 0.9505 (tp30) cc_final: 0.9202 (tp30) REVERT: EA 110 GLU cc_start: 0.9664 (tt0) cc_final: 0.9011 (tp30) REVERT: EA 113 LYS cc_start: 0.9603 (mttt) cc_final: 0.9242 (mtpp) REVERT: EA 117 LYS cc_start: 0.9741 (mttt) cc_final: 0.9434 (mmmm) REVERT: EA 120 GLU cc_start: 0.9602 (mt-10) cc_final: 0.9222 (mt-10) REVERT: EA 124 GLU cc_start: 0.8651 (pp20) cc_final: 0.8349 (pp20) REVERT: EA 125 ILE cc_start: 0.9521 (mm) cc_final: 0.9216 (mm) REVERT: O 6 GLU cc_start: 0.9359 (tp30) cc_final: 0.8560 (tp30) REVERT: O 10 GLU cc_start: 0.9650 (mm-30) cc_final: 0.9009 (mm-30) REVERT: O 13 LYS cc_start: 0.9635 (mttt) cc_final: 0.9322 (mtpp) REVERT: O 20 GLU cc_start: 0.9323 (tm-30) cc_final: 0.9109 (tm-30) REVERT: O 24 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8848 (tm-30) REVERT: O 27 LYS cc_start: 0.9154 (tttt) cc_final: 0.8923 (ptmm) REVERT: FA 106 GLU cc_start: 0.9468 (mm-30) cc_final: 0.9173 (tp30) REVERT: FA 120 GLU cc_start: 0.9531 (mt-10) cc_final: 0.9150 (mt-10) REVERT: P 10 GLU cc_start: 0.9568 (mm-30) cc_final: 0.9354 (mm-30) REVERT: P 15 TYR cc_start: 0.9555 (t80) cc_final: 0.9154 (t80) REVERT: P 20 GLU cc_start: 0.9258 (tm-30) cc_final: 0.9057 (tm-30) REVERT: P 24 GLU cc_start: 0.9196 (tm-30) cc_final: 0.8928 (tm-30) REVERT: P 27 LYS cc_start: 0.9140 (tttt) cc_final: 0.8826 (ptmm) REVERT: GA 106 GLU cc_start: 0.9169 (tm-30) cc_final: 0.8869 (tm-30) REVERT: Q 6 GLU cc_start: 0.9267 (tp30) cc_final: 0.8552 (tp30) REVERT: Q 10 GLU cc_start: 0.9593 (mm-30) cc_final: 0.8833 (mm-30) REVERT: Q 13 LYS cc_start: 0.9723 (mttt) cc_final: 0.9361 (mtmm) REVERT: Q 20 GLU cc_start: 0.9253 (tm-30) cc_final: 0.8958 (tm-30) REVERT: Q 24 GLU cc_start: 0.9271 (tm-30) cc_final: 0.8919 (tm-30) REVERT: Q 27 LYS cc_start: 0.9177 (tttt) cc_final: 0.8887 (ptmm) REVERT: HA 106 GLU cc_start: 0.9294 (tm-30) cc_final: 0.9086 (tm-30) REVERT: HA 110 GLU cc_start: 0.9561 (tp30) cc_final: 0.9288 (tp30) REVERT: HA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.9162 (pt0) REVERT: HA 125 ILE cc_start: 0.9326 (mm) cc_final: 0.9094 (mm) REVERT: R 10 GLU cc_start: 0.9652 (mm-30) cc_final: 0.9288 (mm-30) REVERT: R 19 LEU cc_start: 0.9450 (mm) cc_final: 0.9122 (mm) REVERT: R 20 GLU cc_start: 0.9286 (tm-30) cc_final: 0.8987 (tm-30) REVERT: R 24 GLU cc_start: 0.9272 (tm-30) cc_final: 0.8693 (tm-30) REVERT: R 27 LYS cc_start: 0.9106 (tttt) cc_final: 0.8891 (ptmm) REVERT: IA 110 GLU cc_start: 0.9585 (tt0) cc_final: 0.8872 (tp30) REVERT: IA 117 LYS cc_start: 0.9789 (mttt) cc_final: 0.9444 (mmmm) REVERT: IA 120 GLU cc_start: 0.9645 (mt-10) cc_final: 0.9089 (pt0) REVERT: IA 124 GLU cc_start: 0.8930 (pp20) cc_final: 0.8609 (pp20) REVERT: S 6 GLU cc_start: 0.9295 (tp30) cc_final: 0.8577 (tp30) REVERT: S 10 GLU cc_start: 0.9591 (mm-30) cc_final: 0.9025 (mm-30) REVERT: S 13 LYS cc_start: 0.9738 (mttt) cc_final: 0.9465 (mtpp) REVERT: S 20 GLU cc_start: 0.9137 (tm-30) cc_final: 0.8785 (tm-30) REVERT: S 29 GLN cc_start: 0.8714 (mt0) cc_final: 0.8391 (tp-100) REVERT: JA 106 GLU cc_start: 0.9602 (tp30) cc_final: 0.9365 (tp30) REVERT: JA 110 GLU cc_start: 0.9525 (tt0) cc_final: 0.8957 (tp30) REVERT: JA 120 GLU cc_start: 0.9551 (mt-10) cc_final: 0.9190 (tp30) REVERT: JA 124 GLU cc_start: 0.8874 (pp20) cc_final: 0.8548 (pp20) REVERT: JA 125 ILE cc_start: 0.9572 (mm) cc_final: 0.9186 (pt) REVERT: T 6 GLU cc_start: 0.9229 (tp30) cc_final: 0.8864 (tp30) REVERT: T 20 GLU cc_start: 0.9327 (tm-30) cc_final: 0.8986 (tm-30) REVERT: T 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9044 (tm-30) REVERT: KA 106 GLU cc_start: 0.9522 (tp30) cc_final: 0.9199 (tp30) REVERT: KA 117 LYS cc_start: 0.9808 (mttt) cc_final: 0.9293 (mmmm) REVERT: KA 120 GLU cc_start: 0.9574 (mt-10) cc_final: 0.9126 (pt0) REVERT: KA 124 GLU cc_start: 0.9400 (tm-30) cc_final: 0.9094 (tm-30) REVERT: U 6 GLU cc_start: 0.9439 (tp30) cc_final: 0.9165 (mm-30) REVERT: U 10 GLU cc_start: 0.9668 (mm-30) cc_final: 0.9310 (mm-30) REVERT: U 20 GLU cc_start: 0.9277 (tm-30) cc_final: 0.8911 (tm-30) REVERT: U 24 GLU cc_start: 0.9310 (tm-30) cc_final: 0.8879 (tm-30) REVERT: LA 106 GLU cc_start: 0.9602 (tp30) cc_final: 0.9379 (tp30) REVERT: LA 117 LYS cc_start: 0.9761 (mmmm) cc_final: 0.9463 (mmmm) REVERT: LA 120 GLU cc_start: 0.9570 (mt-10) cc_final: 0.8966 (pt0) REVERT: LA 124 GLU cc_start: 0.9404 (mm-30) cc_final: 0.9098 (mm-30) REVERT: V 6 GLU cc_start: 0.9315 (tp30) cc_final: 0.8734 (tp30) REVERT: V 10 GLU cc_start: 0.9613 (mm-30) cc_final: 0.9317 (mm-30) REVERT: V 20 GLU cc_start: 0.9364 (tm-30) cc_final: 0.9103 (tm-30) REVERT: V 24 GLU cc_start: 0.9359 (tm-30) cc_final: 0.8820 (tm-30) REVERT: V 27 LYS cc_start: 0.9290 (tttt) cc_final: 0.9029 (ttmt) REVERT: MA 106 GLU cc_start: 0.9484 (mm-30) cc_final: 0.9224 (tp30) REVERT: MA 120 GLU cc_start: 0.9459 (mt-10) cc_final: 0.8937 (mt-10) REVERT: W 10 GLU cc_start: 0.9610 (mm-30) cc_final: 0.9398 (mm-30) REVERT: W 13 LYS cc_start: 0.9717 (mttt) cc_final: 0.9436 (mtpp) REVERT: W 24 GLU cc_start: 0.9026 (tm-30) cc_final: 0.8695 (tm-30) REVERT: NA 106 GLU cc_start: 0.9522 (tp30) cc_final: 0.9312 (tp30) REVERT: NA 117 LYS cc_start: 0.9771 (mttt) cc_final: 0.9375 (mmmm) REVERT: NA 120 GLU cc_start: 0.9626 (mt-10) cc_final: 0.9203 (pt0) REVERT: NA 124 GLU cc_start: 0.9329 (tm-30) cc_final: 0.8981 (tm-30) REVERT: X 24 GLU cc_start: 0.9295 (tm-30) cc_final: 0.8898 (tm-30) REVERT: OA 103 LYS cc_start: 0.8961 (mttt) cc_final: 0.8437 (mtmm) REVERT: OA 110 GLU cc_start: 0.9617 (tt0) cc_final: 0.9130 (tp30) REVERT: OA 117 LYS cc_start: 0.9650 (mmmm) cc_final: 0.9362 (mmmm) REVERT: OA 120 GLU cc_start: 0.9469 (mt-10) cc_final: 0.8876 (mt-10) REVERT: OA 124 GLU cc_start: 0.8891 (pp20) cc_final: 0.8635 (pp20) REVERT: OA 125 ILE cc_start: 0.9638 (tp) cc_final: 0.9316 (pt) REVERT: OA 127 LYS cc_start: 0.9231 (tppt) cc_final: 0.8928 (tppt) REVERT: Y 6 GLU cc_start: 0.9291 (tp30) cc_final: 0.8864 (tp30) REVERT: Y 10 GLU cc_start: 0.9646 (mm-30) cc_final: 0.9341 (mm-30) REVERT: Y 13 LYS cc_start: 0.9688 (mttt) cc_final: 0.9466 (mtpp) REVERT: Y 20 GLU cc_start: 0.9377 (tm-30) cc_final: 0.9133 (tm-30) REVERT: Y 24 GLU cc_start: 0.9338 (tm-30) cc_final: 0.9027 (tm-30) REVERT: Y 27 LYS cc_start: 0.9164 (tttt) cc_final: 0.8897 (ptmm) REVERT: PA 120 GLU cc_start: 0.9455 (mt-10) cc_final: 0.8929 (mt-10) REVERT: PA 124 GLU cc_start: 0.9007 (pp20) cc_final: 0.8766 (pp20) REVERT: PA 125 ILE cc_start: 0.9625 (tp) cc_final: 0.9385 (pt) REVERT: Z 6 GLU cc_start: 0.9256 (tp30) cc_final: 0.8850 (tp30) REVERT: Z 10 GLU cc_start: 0.9623 (mm-30) cc_final: 0.9352 (mm-30) REVERT: Z 13 LYS cc_start: 0.9711 (mttt) cc_final: 0.9397 (mtpp) REVERT: Z 24 GLU cc_start: 0.9408 (tm-30) cc_final: 0.8680 (tm-30) REVERT: QA 106 GLU cc_start: 0.9425 (tp30) cc_final: 0.9164 (tp30) REVERT: QA 110 GLU cc_start: 0.9582 (tt0) cc_final: 0.8870 (tp30) REVERT: QA 120 GLU cc_start: 0.9604 (mt-10) cc_final: 0.9186 (mt-10) REVERT: QA 124 GLU cc_start: 0.8777 (pp20) cc_final: 0.8472 (pp20) REVERT: a 6 GLU cc_start: 0.9351 (tp30) cc_final: 0.8547 (tp30) REVERT: a 10 GLU cc_start: 0.9588 (mm-30) cc_final: 0.8929 (mm-30) REVERT: a 20 GLU cc_start: 0.9290 (tm-30) cc_final: 0.9029 (tm-30) REVERT: a 24 GLU cc_start: 0.9158 (tm-30) cc_final: 0.8517 (tm-30) REVERT: a 27 LYS cc_start: 0.9244 (tttt) cc_final: 0.8826 (ptmm) REVERT: RA 110 GLU cc_start: 0.9364 (tp30) cc_final: 0.9109 (tp30) REVERT: RA 117 LYS cc_start: 0.9779 (mttt) cc_final: 0.9427 (mmmm) REVERT: RA 120 GLU cc_start: 0.9591 (mt-10) cc_final: 0.9127 (mt-10) REVERT: b 5 LEU cc_start: 0.9440 (mp) cc_final: 0.9217 (mp) REVERT: b 6 GLU cc_start: 0.9339 (tp30) cc_final: 0.8993 (mm-30) REVERT: b 10 GLU cc_start: 0.9619 (mm-30) cc_final: 0.9168 (mm-30) REVERT: b 13 LYS cc_start: 0.9715 (mtpp) cc_final: 0.9350 (mtpp) REVERT: SA 120 GLU cc_start: 0.9012 (tp30) cc_final: 0.8675 (tp30) REVERT: SA 124 GLU cc_start: 0.9217 (mm-30) cc_final: 0.9008 (mm-30) REVERT: c 6 GLU cc_start: 0.9273 (tp30) cc_final: 0.8567 (tp30) REVERT: c 10 GLU cc_start: 0.9548 (mm-30) cc_final: 0.8857 (mm-30) REVERT: c 13 LYS cc_start: 0.9553 (mtpp) cc_final: 0.8999 (mtmm) REVERT: c 24 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8718 (tm-30) REVERT: c 27 LYS cc_start: 0.9051 (tttt) cc_final: 0.8780 (ptmm) REVERT: TA 106 GLU cc_start: 0.9579 (tp30) cc_final: 0.9333 (tp30) REVERT: TA 110 GLU cc_start: 0.9425 (tt0) cc_final: 0.9015 (tp30) REVERT: d 6 GLU cc_start: 0.9259 (tp30) cc_final: 0.8264 (tp30) REVERT: d 10 GLU cc_start: 0.9597 (mm-30) cc_final: 0.9006 (mm-30) REVERT: d 13 LYS cc_start: 0.9739 (mttt) cc_final: 0.9488 (mtpp) REVERT: d 20 GLU cc_start: 0.9212 (tm-30) cc_final: 0.8971 (tm-30) REVERT: d 24 GLU cc_start: 0.9632 (tp30) cc_final: 0.8834 (tm-30) REVERT: UA 106 GLU cc_start: 0.9470 (tp30) cc_final: 0.9232 (tp30) REVERT: UA 110 GLU cc_start: 0.9700 (tt0) cc_final: 0.9004 (tp30) REVERT: UA 120 GLU cc_start: 0.9606 (mt-10) cc_final: 0.9097 (pt0) REVERT: UA 124 GLU cc_start: 0.9062 (pp20) cc_final: 0.8668 (pp20) REVERT: UA 125 ILE cc_start: 0.9626 (tp) cc_final: 0.9274 (pt) REVERT: UA 127 LYS cc_start: 0.9193 (tppt) cc_final: 0.8924 (tppt) REVERT: e 6 GLU cc_start: 0.9436 (tp30) cc_final: 0.9224 (mm-30) REVERT: e 10 GLU cc_start: 0.9656 (mm-30) cc_final: 0.9343 (mm-30) REVERT: e 13 LYS cc_start: 0.9757 (mttt) cc_final: 0.9467 (mtpp) REVERT: VA 110 GLU cc_start: 0.9629 (tp30) cc_final: 0.9256 (tp30) REVERT: VA 120 GLU cc_start: 0.9629 (mt-10) cc_final: 0.8993 (mt-10) REVERT: VA 124 GLU cc_start: 0.8519 (pp20) cc_final: 0.8105 (pp20) REVERT: VA 125 ILE cc_start: 0.9383 (mm) cc_final: 0.9093 (mm) REVERT: VA 127 LYS cc_start: 0.9447 (tppp) cc_final: 0.9183 (tppp) REVERT: f 10 GLU cc_start: 0.9626 (mm-30) cc_final: 0.9327 (mm-30) REVERT: f 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.9062 (tm-30) REVERT: WA 110 GLU cc_start: 0.9560 (mt-10) cc_final: 0.9290 (tp30) REVERT: WA 120 GLU cc_start: 0.9610 (mt-10) cc_final: 0.8938 (mt-10) REVERT: WA 124 GLU cc_start: 0.9402 (mm-30) cc_final: 0.9164 (mm-30) REVERT: WA 125 ILE cc_start: 0.9540 (mm) cc_final: 0.9176 (pt) REVERT: WA 127 LYS cc_start: 0.9448 (tppp) cc_final: 0.9080 (tppt) REVERT: g 8 ASP cc_start: 0.9691 (m-30) cc_final: 0.9470 (m-30) REVERT: g 29 GLN cc_start: 0.9002 (mt0) cc_final: 0.8628 (tp-100) REVERT: XA 120 GLU cc_start: 0.9627 (mt-10) cc_final: 0.9158 (mt-10) REVERT: h 6 GLU cc_start: 0.9347 (tp30) cc_final: 0.9070 (mm-30) REVERT: h 10 GLU cc_start: 0.9594 (mm-30) cc_final: 0.9270 (mm-30) REVERT: h 13 LYS cc_start: 0.9729 (mttt) cc_final: 0.9408 (mtpp) REVERT: h 24 GLU cc_start: 0.9281 (tm-30) cc_final: 0.8605 (tm-30) REVERT: h 27 LYS cc_start: 0.9272 (tttt) cc_final: 0.8965 (ptmm) REVERT: YA 103 LYS cc_start: 0.8975 (mttt) cc_final: 0.8698 (mtpp) REVERT: YA 110 GLU cc_start: 0.9666 (tt0) cc_final: 0.9067 (tp30) REVERT: YA 124 GLU cc_start: 0.8693 (pp20) cc_final: 0.8407 (pp20) REVERT: YA 125 ILE cc_start: 0.9492 (mm) cc_final: 0.9220 (mm) REVERT: i 10 GLU cc_start: 0.9690 (mm-30) cc_final: 0.9374 (mm-30) REVERT: i 27 LYS cc_start: 0.9370 (tttt) cc_final: 0.9075 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9649 (mt-10) cc_final: 0.8919 (tp30) REVERT: ZA 124 GLU cc_start: 0.9542 (mm-30) cc_final: 0.8515 (mm-30) REVERT: j 6 GLU cc_start: 0.9109 (tp30) cc_final: 0.8444 (tp30) REVERT: j 10 GLU cc_start: 0.9574 (mm-30) cc_final: 0.9133 (mm-30) REVERT: j 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9083 (tm-30) REVERT: j 24 GLU cc_start: 0.9157 (tm-30) cc_final: 0.8557 (tm-30) REVERT: j 27 LYS cc_start: 0.9287 (tttt) cc_final: 0.9021 (ptmm) REVERT: aA 117 LYS cc_start: 0.9729 (mmmm) cc_final: 0.9340 (mmmm) REVERT: aA 120 GLU cc_start: 0.9658 (mt-10) cc_final: 0.9126 (mt-10) REVERT: aA 124 GLU cc_start: 0.8519 (pp20) cc_final: 0.7862 (pp20) REVERT: aA 125 ILE cc_start: 0.9469 (mm) cc_final: 0.9210 (mm) REVERT: k 6 GLU cc_start: 0.9320 (tp30) cc_final: 0.8638 (tp30) REVERT: k 10 GLU cc_start: 0.9645 (mm-30) cc_final: 0.9206 (mm-30) REVERT: k 24 GLU cc_start: 0.9239 (tm-30) cc_final: 0.8820 (tm-30) REVERT: k 27 LYS cc_start: 0.9221 (tttt) cc_final: 0.8994 (ttpt) REVERT: bA 106 GLU cc_start: 0.9593 (tp30) cc_final: 0.9257 (tp30) REVERT: bA 110 GLU cc_start: 0.9608 (tp30) cc_final: 0.9259 (tp30) REVERT: bA 120 GLU cc_start: 0.9587 (mt-10) cc_final: 0.8919 (mt-10) REVERT: bA 124 GLU cc_start: 0.8964 (pp20) cc_final: 0.8420 (pp20) REVERT: bA 125 ILE cc_start: 0.9608 (tp) cc_final: 0.9161 (pt) REVERT: bA 127 LYS cc_start: 0.9331 (tppp) cc_final: 0.8992 (tppt) REVERT: l 6 GLU cc_start: 0.9260 (tp30) cc_final: 0.8600 (tp30) REVERT: l 10 GLU cc_start: 0.9572 (mm-30) cc_final: 0.9162 (mm-30) REVERT: cA 106 GLU cc_start: 0.9602 (tp30) cc_final: 0.9323 (tp30) REVERT: cA 117 LYS cc_start: 0.9776 (mttt) cc_final: 0.9360 (mmmm) REVERT: cA 119 LEU cc_start: 0.9296 (mt) cc_final: 0.9066 (mt) REVERT: cA 120 GLU cc_start: 0.9606 (mt-10) cc_final: 0.9171 (pt0) REVERT: m 6 GLU cc_start: 0.9357 (tp30) cc_final: 0.8927 (tp30) REVERT: m 8 ASP cc_start: 0.9679 (m-30) cc_final: 0.9445 (m-30) REVERT: m 10 GLU cc_start: 0.9568 (mm-30) cc_final: 0.9280 (mm-30) REVERT: m 20 GLU cc_start: 0.9278 (tm-30) cc_final: 0.8888 (tm-30) REVERT: m 24 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8750 (tm-30) REVERT: m 27 LYS cc_start: 0.9351 (tttt) cc_final: 0.9085 (ptmm) REVERT: dA 106 GLU cc_start: 0.9492 (tp30) cc_final: 0.9204 (tp30) REVERT: dA 110 GLU cc_start: 0.9597 (tt0) cc_final: 0.8739 (tp30) REVERT: dA 113 LYS cc_start: 0.9638 (mtpt) cc_final: 0.9431 (mtpp) REVERT: dA 117 LYS cc_start: 0.9741 (mttt) cc_final: 0.9468 (mmmm) REVERT: dA 120 GLU cc_start: 0.9365 (mt-10) cc_final: 0.9131 (mt-10) REVERT: n 6 GLU cc_start: 0.9182 (tp30) cc_final: 0.8540 (tp30) REVERT: n 10 GLU cc_start: 0.9632 (mm-30) cc_final: 0.9064 (mm-30) REVERT: n 20 GLU cc_start: 0.9242 (tm-30) cc_final: 0.8955 (tm-30) REVERT: n 24 GLU cc_start: 0.9185 (tm-30) cc_final: 0.8802 (tm-30) REVERT: eA 110 GLU cc_start: 0.9662 (tt0) cc_final: 0.8997 (tp30) REVERT: o 6 GLU cc_start: 0.9298 (tp30) cc_final: 0.8290 (tp30) REVERT: o 10 GLU cc_start: 0.9599 (mm-30) cc_final: 0.9015 (mm-30) REVERT: o 13 LYS cc_start: 0.9734 (mttt) cc_final: 0.9500 (mtpp) REVERT: o 20 GLU cc_start: 0.9260 (tm-30) cc_final: 0.9034 (tm-30) REVERT: o 24 GLU cc_start: 0.9259 (tm-30) cc_final: 0.8725 (tm-30) REVERT: o 25 ILE cc_start: 0.8867 (mt) cc_final: 0.8626 (mt) REVERT: o 27 LYS cc_start: 0.9178 (tttt) cc_final: 0.8947 (ptmm) REVERT: fA 117 LYS cc_start: 0.9743 (mttt) cc_final: 0.9443 (mmmm) REVERT: fA 120 GLU cc_start: 0.9598 (mt-10) cc_final: 0.8953 (mt-10) REVERT: fA 124 GLU cc_start: 0.9528 (mm-30) cc_final: 0.9243 (mm-30) REVERT: p 6 GLU cc_start: 0.9255 (tp30) cc_final: 0.8865 (tp30) REVERT: p 15 TYR cc_start: 0.9557 (t80) cc_final: 0.9339 (t80) REVERT: p 24 GLU cc_start: 0.9337 (tm-30) cc_final: 0.8798 (tm-30) REVERT: p 27 LYS cc_start: 0.9403 (tttt) cc_final: 0.9088 (ptmm) REVERT: gA 119 LEU cc_start: 0.9342 (mt) cc_final: 0.8970 (mt) REVERT: gA 120 GLU cc_start: 0.9664 (mt-10) cc_final: 0.9106 (mt-10) REVERT: gA 124 GLU cc_start: 0.8701 (pp20) cc_final: 0.8351 (pp20) REVERT: gA 125 ILE cc_start: 0.9489 (mm) cc_final: 0.9118 (mm) REVERT: gA 127 LYS cc_start: 0.9414 (tppp) cc_final: 0.9141 (tppp) REVERT: q 6 GLU cc_start: 0.9230 (tp30) cc_final: 0.8878 (tp30) REVERT: q 8 ASP cc_start: 0.9707 (m-30) cc_final: 0.9478 (m-30) REVERT: q 24 GLU cc_start: 0.9077 (tm-30) cc_final: 0.8513 (tm-30) REVERT: q 27 LYS cc_start: 0.9353 (tttt) cc_final: 0.9068 (ptmm) REVERT: hA 106 GLU cc_start: 0.9529 (tp30) cc_final: 0.9186 (tp30) REVERT: hA 110 GLU cc_start: 0.9610 (tt0) cc_final: 0.8926 (tp30) REVERT: hA 117 LYS cc_start: 0.9770 (mttt) cc_final: 0.9424 (mmmm) REVERT: hA 120 GLU cc_start: 0.9531 (mt-10) cc_final: 0.9006 (mt-10) REVERT: hA 124 GLU cc_start: 0.8865 (pp20) cc_final: 0.8158 (pp20) REVERT: hA 125 ILE cc_start: 0.9407 (mm) cc_final: 0.9123 (mm) REVERT: r 6 GLU cc_start: 0.9176 (tp30) cc_final: 0.8570 (tp30) REVERT: r 10 GLU cc_start: 0.9642 (mm-30) cc_final: 0.9326 (mm-30) REVERT: r 13 LYS cc_start: 0.9688 (mttt) cc_final: 0.9375 (mtpp) REVERT: iA 110 GLU cc_start: 0.9427 (tp30) cc_final: 0.9162 (tp30) REVERT: iA 117 LYS cc_start: 0.9741 (mmmm) cc_final: 0.9351 (mmmm) REVERT: iA 120 GLU cc_start: 0.9561 (mt-10) cc_final: 0.9050 (pt0) REVERT: iA 124 GLU cc_start: 0.8781 (pp20) cc_final: 0.8568 (pp20) REVERT: iA 125 ILE cc_start: 0.9521 (mm) cc_final: 0.9122 (pt) REVERT: s 6 GLU cc_start: 0.9276 (tp30) cc_final: 0.8585 (tp30) REVERT: s 10 GLU cc_start: 0.9651 (mm-30) cc_final: 0.9335 (mm-30) REVERT: s 24 GLU cc_start: 0.8993 (tm-30) cc_final: 0.8372 (tm-30) REVERT: s 25 ILE cc_start: 0.9121 (mt) cc_final: 0.8895 (mt) REVERT: jA 120 GLU cc_start: 0.9699 (mt-10) cc_final: 0.9230 (pt0) REVERT: jA 124 GLU cc_start: 0.8927 (pp20) cc_final: 0.8621 (pp20) REVERT: jA 125 ILE cc_start: 0.9516 (mm) cc_final: 0.9111 (pt) REVERT: t 6 GLU cc_start: 0.9272 (tp30) cc_final: 0.8801 (tp30) REVERT: t 10 GLU cc_start: 0.9555 (mm-30) cc_final: 0.9261 (mm-30) REVERT: t 20 GLU cc_start: 0.9283 (tm-30) cc_final: 0.9036 (tm-30) REVERT: kA 106 GLU cc_start: 0.9586 (tp30) cc_final: 0.9331 (tp30) REVERT: kA 117 LYS cc_start: 0.9775 (mmmm) cc_final: 0.9381 (mmmm) REVERT: kA 120 GLU cc_start: 0.9576 (mt-10) cc_final: 0.8934 (pt0) REVERT: kA 124 GLU cc_start: 0.9521 (mm-30) cc_final: 0.9221 (mm-30) REVERT: u 6 GLU cc_start: 0.9183 (tp30) cc_final: 0.8374 (tp30) REVERT: u 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9054 (mm-30) REVERT: u 19 LEU cc_start: 0.9353 (mm) cc_final: 0.8991 (mm) REVERT: u 20 GLU cc_start: 0.9146 (tm-30) cc_final: 0.8899 (tm-30) REVERT: lA 103 LYS cc_start: 0.8970 (mtpp) cc_final: 0.8683 (mtpp) REVERT: lA 106 GLU cc_start: 0.9069 (pm20) cc_final: 0.8744 (pm20) REVERT: lA 110 GLU cc_start: 0.9598 (tt0) cc_final: 0.9054 (tp30) REVERT: lA 120 GLU cc_start: 0.9667 (mt-10) cc_final: 0.9069 (mt-10) REVERT: lA 124 GLU cc_start: 0.9226 (tm-30) cc_final: 0.8796 (pp20) REVERT: lA 127 LYS cc_start: 0.9489 (tppp) cc_final: 0.9214 (tppp) REVERT: v 6 GLU cc_start: 0.9289 (tp30) cc_final: 0.8553 (tp30) REVERT: v 10 GLU cc_start: 0.9670 (mm-30) cc_final: 0.8974 (mm-30) REVERT: v 13 LYS cc_start: 0.9775 (mttt) cc_final: 0.9508 (mtpp) REVERT: v 24 GLU cc_start: 0.9244 (tm-30) cc_final: 0.8896 (tm-30) REVERT: w 8 ASP cc_start: 0.9640 (m-30) cc_final: 0.9432 (m-30) REVERT: w 24 GLU cc_start: 0.9628 (tp30) cc_final: 0.9343 (tm-30) REVERT: nA 110 GLU cc_start: 0.9607 (mt-10) cc_final: 0.9259 (tp30) REVERT: nA 117 LYS cc_start: 0.9719 (mttm) cc_final: 0.9464 (mmmm) REVERT: nA 120 GLU cc_start: 0.9595 (mt-10) cc_final: 0.9158 (pt0) REVERT: nA 124 GLU cc_start: 0.9421 (tm-30) cc_final: 0.9196 (tm-30) REVERT: nA 127 LYS cc_start: 0.9420 (tppp) cc_final: 0.9135 (mptt) REVERT: x 10 GLU cc_start: 0.9682 (mm-30) cc_final: 0.9388 (mm-30) REVERT: x 24 GLU cc_start: 0.9566 (tp30) cc_final: 0.8926 (tm-30) REVERT: oA 106 GLU cc_start: 0.9666 (tp30) cc_final: 0.9436 (tp30) REVERT: oA 110 GLU cc_start: 0.9508 (tt0) cc_final: 0.9063 (tp30) REVERT: y 8 ASP cc_start: 0.9692 (m-30) cc_final: 0.9488 (m-30) REVERT: y 10 GLU cc_start: 0.9710 (mm-30) cc_final: 0.9438 (mm-30) REVERT: y 13 LYS cc_start: 0.9682 (mttt) cc_final: 0.9446 (mtpp) REVERT: y 24 GLU cc_start: 0.9458 (tm-30) cc_final: 0.9065 (tm-30) REVERT: pA 110 GLU cc_start: 0.9535 (tp30) cc_final: 0.9173 (tp30) REVERT: pA 117 LYS cc_start: 0.9778 (mttt) cc_final: 0.9426 (mmmm) REVERT: pA 120 GLU cc_start: 0.9686 (mt-10) cc_final: 0.9228 (pt0) REVERT: pA 127 LYS cc_start: 0.9452 (tppp) cc_final: 0.9187 (mptt) REVERT: z 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9323 (mm-30) REVERT: z 24 GLU cc_start: 0.9383 (tm-30) cc_final: 0.8950 (tm-30) REVERT: z 27 LYS cc_start: 0.9211 (tttt) cc_final: 0.8963 (ptmm) REVERT: qA 110 GLU cc_start: 0.9504 (tt0) cc_final: 0.9008 (tp30) REVERT: qA 120 GLU cc_start: 0.9459 (mt-10) cc_final: 0.9108 (pt0) REVERT: qA 125 ILE cc_start: 0.9611 (mm) cc_final: 0.9406 (mm) REVERT: 1 6 GLU cc_start: 0.9364 (tp30) cc_final: 0.9090 (tp30) REVERT: 1 8 ASP cc_start: 0.9787 (m-30) cc_final: 0.9583 (m-30) REVERT: 1 10 GLU cc_start: 0.9570 (mm-30) cc_final: 0.9266 (mm-30) REVERT: 1 24 GLU cc_start: 0.9590 (tp30) cc_final: 0.8964 (tm-30) REVERT: 1 27 LYS cc_start: 0.9415 (tttt) cc_final: 0.9039 (ptmm) REVERT: rA 110 GLU cc_start: 0.9647 (tp30) cc_final: 0.9225 (tp30) REVERT: rA 120 GLU cc_start: 0.9702 (mt-10) cc_final: 0.9383 (tp30) REVERT: rA 125 ILE cc_start: 0.9592 (mm) cc_final: 0.9349 (mm) REVERT: rA 127 LYS cc_start: 0.9555 (tppp) cc_final: 0.9159 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1389 average time/residue: 0.3588 time to fit residues: 755.5292 Evaluate side-chains 1134 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1134 time to evaluate : 2.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 197 optimal weight: 1.9990 chunk 23 optimal weight: 1.9990 chunk 116 optimal weight: 1.9990 chunk 149 optimal weight: 0.9990 chunk 172 optimal weight: 3.9990 chunk 114 optimal weight: 4.9990 chunk 204 optimal weight: 10.0000 chunk 127 optimal weight: 5.9990 chunk 124 optimal weight: 9.9990 chunk 94 optimal weight: 2.9990 chunk 126 optimal weight: 8.9990 overall best weight: 1.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 0 122 HIS V 29 GLN MA 122 HIS eA 101 GLN eA 122 HIS ** qA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8626 moved from start: 0.4979 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.037 23956 Z= 0.181 Angle : 0.493 7.486 32118 Z= 0.277 Chirality : 0.035 0.158 3922 Planarity : 0.002 0.014 4028 Dihedral : 5.055 57.258 3180 Min Nonbonded Distance : 2.421 Molprobity Statistics. All-atom Clashscore : 8.43 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.28 % Favored : 99.72 % Rotamer: Outliers : 0.00 % Allowed : 1.44 % Favored : 98.56 % 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: 5.18 (0.13), residues: 2862 helix: 3.35 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.017 0.001 HISdA 122 TYR 0.022 0.001 TYR X 15 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1363 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1363 time to evaluate : 2.835 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: A 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.9157 (mm-30) REVERT: A 19 LEU cc_start: 0.9361 (mm) cc_final: 0.9043 (mm) REVERT: A 24 GLU cc_start: 0.9216 (tm-30) cc_final: 0.8763 (tm-30) REVERT: A 27 LYS cc_start: 0.9019 (tttt) cc_final: 0.8671 (ptmm) REVERT: 0 103 LYS cc_start: 0.9127 (mttt) cc_final: 0.8744 (mtpp) REVERT: 0 117 LYS cc_start: 0.9738 (mttt) cc_final: 0.9536 (mmmm) REVERT: 0 120 GLU cc_start: 0.9565 (mt-10) cc_final: 0.9038 (mt-10) REVERT: 0 124 GLU cc_start: 0.8693 (pp20) cc_final: 0.8267 (pp20) REVERT: 0 125 ILE cc_start: 0.9497 (mm) cc_final: 0.9266 (mm) REVERT: B 6 GLU cc_start: 0.9368 (tp30) cc_final: 0.8718 (tp30) REVERT: B 10 GLU cc_start: 0.9636 (mm-30) cc_final: 0.9243 (mm-30) REVERT: B 20 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9081 (tm-30) REVERT: B 24 GLU cc_start: 0.9146 (tm-30) cc_final: 0.8619 (tm-30) REVERT: B 25 ILE cc_start: 0.8884 (mt) cc_final: 0.8647 (mt) REVERT: B 27 LYS cc_start: 0.9112 (tttt) cc_final: 0.8795 (ptmm) REVERT: 2 110 GLU cc_start: 0.9658 (tt0) cc_final: 0.8903 (tp30) REVERT: 2 117 LYS cc_start: 0.9752 (mttt) cc_final: 0.9390 (mmmm) REVERT: 2 120 GLU cc_start: 0.9539 (mt-10) cc_final: 0.9095 (mt-10) REVERT: C 6 GLU cc_start: 0.9284 (tp30) cc_final: 0.8542 (tp30) REVERT: C 10 GLU cc_start: 0.9629 (mm-30) cc_final: 0.9105 (mm-30) REVERT: C 24 GLU cc_start: 0.9307 (tm-30) cc_final: 0.9066 (tm-30) REVERT: C 25 ILE cc_start: 0.8865 (mt) cc_final: 0.8616 (mt) REVERT: 3 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9426 (mmmm) REVERT: 3 120 GLU cc_start: 0.9554 (mt-10) cc_final: 0.9130 (pt0) REVERT: 3 125 ILE cc_start: 0.9556 (tp) cc_final: 0.9313 (pt) REVERT: D 6 GLU cc_start: 0.9154 (tp30) cc_final: 0.8788 (tp30) REVERT: D 8 ASP cc_start: 0.9685 (m-30) cc_final: 0.9484 (m-30) REVERT: D 24 GLU cc_start: 0.9278 (tm-30) cc_final: 0.8843 (tm-30) REVERT: D 27 LYS cc_start: 0.9124 (tttt) cc_final: 0.8774 (ptmm) REVERT: 4 110 GLU cc_start: 0.9591 (tt0) cc_final: 0.9042 (tp30) REVERT: 4 120 GLU cc_start: 0.9648 (mt-10) cc_final: 0.9179 (pt0) REVERT: 4 124 GLU cc_start: 0.8681 (pp20) cc_final: 0.8147 (pp20) REVERT: 4 125 ILE cc_start: 0.9475 (mm) cc_final: 0.8972 (mm) REVERT: E 8 ASP cc_start: 0.9665 (m-30) cc_final: 0.9453 (m-30) REVERT: E 24 GLU cc_start: 0.9201 (tm-30) cc_final: 0.8827 (tm-30) REVERT: E 27 LYS cc_start: 0.9233 (tttt) cc_final: 0.8938 (ptmm) REVERT: 5 117 LYS cc_start: 0.9813 (mttt) cc_final: 0.9499 (mmmm) REVERT: 5 120 GLU cc_start: 0.9523 (mt-10) cc_final: 0.8958 (mt-10) REVERT: F 6 GLU cc_start: 0.9294 (tp30) cc_final: 0.8878 (tp30) REVERT: F 27 LYS cc_start: 0.9403 (tttt) cc_final: 0.9192 (ttmt) REVERT: 6 106 GLU cc_start: 0.9408 (tp30) cc_final: 0.9109 (tp30) REVERT: 6 110 GLU cc_start: 0.9579 (mt-10) cc_final: 0.9339 (tp30) REVERT: 6 117 LYS cc_start: 0.9752 (mttt) cc_final: 0.9465 (mmmm) REVERT: 6 120 GLU cc_start: 0.9545 (mt-10) cc_final: 0.9223 (pt0) REVERT: 6 127 LYS cc_start: 0.9072 (tppt) cc_final: 0.8831 (tppt) REVERT: G 6 GLU cc_start: 0.9257 (tp30) cc_final: 0.8784 (tp30) REVERT: G 8 ASP cc_start: 0.9556 (m-30) cc_final: 0.9344 (m-30) REVERT: G 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9258 (mm-30) REVERT: G 13 LYS cc_start: 0.9704 (mttt) cc_final: 0.9460 (mtpp) REVERT: G 24 GLU cc_start: 0.9022 (tm-30) cc_final: 0.8752 (tm-30) REVERT: G 27 LYS cc_start: 0.9408 (tttt) cc_final: 0.9080 (ptmm) REVERT: 7 106 GLU cc_start: 0.9534 (mm-30) cc_final: 0.9239 (tp30) REVERT: 7 110 GLU cc_start: 0.9366 (tp30) cc_final: 0.9109 (tp30) REVERT: 7 120 GLU cc_start: 0.9240 (tp30) cc_final: 0.8933 (tp30) REVERT: H 10 GLU cc_start: 0.9607 (mm-30) cc_final: 0.8885 (mm-30) REVERT: H 13 LYS cc_start: 0.9762 (mttt) cc_final: 0.9333 (mtmm) REVERT: 8 103 LYS cc_start: 0.9393 (mtpp) cc_final: 0.9089 (mtmm) REVERT: 8 117 LYS cc_start: 0.9790 (mmmm) cc_final: 0.9403 (mmmm) REVERT: 8 120 GLU cc_start: 0.9417 (mt-10) cc_final: 0.9064 (pt0) REVERT: I 6 GLU cc_start: 0.9344 (tp30) cc_final: 0.8656 (tp30) REVERT: I 8 ASP cc_start: 0.9734 (m-30) cc_final: 0.9458 (m-30) REVERT: I 10 GLU cc_start: 0.9633 (mm-30) cc_final: 0.9181 (mm-30) REVERT: I 13 LYS cc_start: 0.9758 (mttt) cc_final: 0.9531 (mtpp) REVERT: I 20 GLU cc_start: 0.9227 (tm-30) cc_final: 0.8892 (tm-30) REVERT: 9 110 GLU cc_start: 0.9597 (tt0) cc_final: 0.8946 (tp30) REVERT: 9 117 LYS cc_start: 0.9732 (mttt) cc_final: 0.9439 (mmmm) REVERT: 9 120 GLU cc_start: 0.9497 (mt-10) cc_final: 0.9037 (mt-10) REVERT: 9 125 ILE cc_start: 0.9337 (mm) cc_final: 0.9037 (mm) REVERT: J 6 GLU cc_start: 0.9234 (tp30) cc_final: 0.8768 (tp30) REVERT: J 10 GLU cc_start: 0.9630 (mm-30) cc_final: 0.9416 (mm-30) REVERT: J 19 LEU cc_start: 0.9392 (mm) cc_final: 0.9169 (mm) REVERT: J 20 GLU cc_start: 0.9229 (tm-30) cc_final: 0.8880 (tm-30) REVERT: AA 120 GLU cc_start: 0.9507 (mt-10) cc_final: 0.9115 (pt0) REVERT: AA 125 ILE cc_start: 0.9555 (mm) cc_final: 0.9276 (mm) REVERT: K 6 GLU cc_start: 0.9270 (tp30) cc_final: 0.8376 (tp30) REVERT: K 10 GLU cc_start: 0.9631 (mm-30) cc_final: 0.9072 (mm-30) REVERT: K 13 LYS cc_start: 0.9717 (mtpp) cc_final: 0.9468 (mtpp) REVERT: K 19 LEU cc_start: 0.9254 (mm) cc_final: 0.8957 (mm) REVERT: K 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.8925 (tm-30) REVERT: K 27 LYS cc_start: 0.9165 (tttt) cc_final: 0.8920 (ptmm) REVERT: BA 110 GLU cc_start: 0.9452 (tp30) cc_final: 0.9083 (tp30) REVERT: BA 117 LYS cc_start: 0.9766 (mmmm) cc_final: 0.9327 (mmmm) REVERT: BA 120 GLU cc_start: 0.9607 (mt-10) cc_final: 0.9154 (pt0) REVERT: BA 124 GLU cc_start: 0.8683 (pp20) cc_final: 0.8382 (pp20) REVERT: BA 125 ILE cc_start: 0.9437 (mm) cc_final: 0.9215 (mm) REVERT: L 6 GLU cc_start: 0.9284 (tp30) cc_final: 0.8630 (tp30) REVERT: L 10 GLU cc_start: 0.9578 (mm-30) cc_final: 0.9179 (mm-30) REVERT: L 20 GLU cc_start: 0.9111 (tm-30) cc_final: 0.8883 (tm-30) REVERT: CA 120 GLU cc_start: 0.9593 (mt-10) cc_final: 0.9004 (mt-10) REVERT: CA 125 ILE cc_start: 0.9583 (tp) cc_final: 0.9293 (pt) REVERT: M 6 GLU cc_start: 0.9209 (tp30) cc_final: 0.8623 (tp30) REVERT: M 10 GLU cc_start: 0.9631 (mm-30) cc_final: 0.9123 (mm-30) REVERT: M 13 LYS cc_start: 0.9698 (mttt) cc_final: 0.9398 (mtpp) REVERT: M 15 TYR cc_start: 0.9488 (t80) cc_final: 0.8978 (t80) REVERT: M 20 GLU cc_start: 0.9317 (tm-30) cc_final: 0.9101 (tm-30) REVERT: M 24 GLU cc_start: 0.9331 (tm-30) cc_final: 0.8992 (tm-30) REVERT: M 27 LYS cc_start: 0.9224 (tttt) cc_final: 0.8982 (ptmm) REVERT: DA 117 LYS cc_start: 0.9736 (mmmm) cc_final: 0.9405 (mmmm) REVERT: DA 120 GLU cc_start: 0.9455 (mt-10) cc_final: 0.9009 (pt0) REVERT: DA 127 LYS cc_start: 0.9462 (tppp) cc_final: 0.9203 (tppp) REVERT: N 6 GLU cc_start: 0.9363 (tp30) cc_final: 0.8674 (tp30) REVERT: N 8 ASP cc_start: 0.9731 (m-30) cc_final: 0.9502 (m-30) REVERT: N 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9061 (mm-30) REVERT: N 24 GLU cc_start: 0.9163 (tm-30) cc_final: 0.8859 (tm-30) REVERT: N 27 LYS cc_start: 0.9303 (tttt) cc_final: 0.8988 (ptmm) REVERT: EA 106 GLU cc_start: 0.9494 (tp30) cc_final: 0.9178 (tp30) REVERT: EA 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.8979 (tp30) REVERT: EA 117 LYS cc_start: 0.9724 (mttt) cc_final: 0.9502 (mmmm) REVERT: EA 120 GLU cc_start: 0.9573 (mt-10) cc_final: 0.9205 (mt-10) REVERT: EA 125 ILE cc_start: 0.9517 (mm) cc_final: 0.9182 (pt) REVERT: O 6 GLU cc_start: 0.9345 (tp30) cc_final: 0.8567 (tp30) REVERT: O 10 GLU cc_start: 0.9646 (mm-30) cc_final: 0.9027 (mm-30) REVERT: O 13 LYS cc_start: 0.9636 (mttt) cc_final: 0.9325 (mtpp) REVERT: O 20 GLU cc_start: 0.9324 (tm-30) cc_final: 0.9114 (tm-30) REVERT: O 24 GLU cc_start: 0.9265 (tm-30) cc_final: 0.8891 (tm-30) REVERT: O 27 LYS cc_start: 0.9114 (tttt) cc_final: 0.8884 (ptmm) REVERT: FA 106 GLU cc_start: 0.9459 (mm-30) cc_final: 0.9165 (tp30) REVERT: FA 117 LYS cc_start: 0.9645 (mmmm) cc_final: 0.9343 (mmmm) REVERT: FA 120 GLU cc_start: 0.9535 (mt-10) cc_final: 0.9206 (mt-10) REVERT: P 10 GLU cc_start: 0.9545 (mm-30) cc_final: 0.9306 (mm-30) REVERT: P 15 TYR cc_start: 0.9338 (t80) cc_final: 0.9096 (t80) REVERT: P 24 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8880 (tm-30) REVERT: P 27 LYS cc_start: 0.9136 (tttt) cc_final: 0.8829 (ptmm) REVERT: GA 106 GLU cc_start: 0.9168 (tm-30) cc_final: 0.8869 (tm-30) REVERT: Q 6 GLU cc_start: 0.9244 (tp30) cc_final: 0.8561 (tp30) REVERT: Q 10 GLU cc_start: 0.9548 (mm-30) cc_final: 0.8890 (mm-30) REVERT: Q 13 LYS cc_start: 0.9719 (mttt) cc_final: 0.9345 (mtmm) REVERT: Q 20 GLU cc_start: 0.9302 (tm-30) cc_final: 0.8979 (tm-30) REVERT: Q 24 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8965 (tm-30) REVERT: Q 27 LYS cc_start: 0.9189 (tttt) cc_final: 0.8883 (ptmm) REVERT: HA 106 GLU cc_start: 0.9270 (tm-30) cc_final: 0.9063 (tm-30) REVERT: HA 120 GLU cc_start: 0.9608 (mt-10) cc_final: 0.9157 (pt0) REVERT: HA 125 ILE cc_start: 0.9316 (mm) cc_final: 0.9058 (mm) REVERT: R 10 GLU cc_start: 0.9630 (mm-30) cc_final: 0.9314 (mm-30) REVERT: R 19 LEU cc_start: 0.9439 (mm) cc_final: 0.9037 (mm) REVERT: R 20 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8990 (tm-30) REVERT: R 24 GLU cc_start: 0.9311 (tm-30) cc_final: 0.8768 (tm-30) REVERT: R 27 LYS cc_start: 0.9104 (tttt) cc_final: 0.8893 (ptmm) REVERT: IA 110 GLU cc_start: 0.9598 (tt0) cc_final: 0.8894 (tp30) REVERT: IA 117 LYS cc_start: 0.9777 (mttt) cc_final: 0.9324 (mmmm) REVERT: IA 120 GLU cc_start: 0.9649 (mt-10) cc_final: 0.9044 (pt0) REVERT: IA 124 GLU cc_start: 0.8929 (pp20) cc_final: 0.8556 (pp20) REVERT: S 6 GLU cc_start: 0.9273 (tp30) cc_final: 0.8845 (tp30) REVERT: S 8 ASP cc_start: 0.9680 (m-30) cc_final: 0.9446 (m-30) REVERT: S 10 GLU cc_start: 0.9617 (mm-30) cc_final: 0.9133 (mm-30) REVERT: S 13 LYS cc_start: 0.9741 (mttt) cc_final: 0.9473 (mtpp) REVERT: S 20 GLU cc_start: 0.9155 (tm-30) cc_final: 0.8796 (tm-30) REVERT: S 29 GLN cc_start: 0.8745 (mt0) cc_final: 0.8387 (tp-100) REVERT: JA 106 GLU cc_start: 0.9591 (tp30) cc_final: 0.9346 (tp30) REVERT: JA 110 GLU cc_start: 0.9585 (tt0) cc_final: 0.8969 (tp30) REVERT: JA 117 LYS cc_start: 0.9770 (mmmm) cc_final: 0.9357 (mmmm) REVERT: JA 120 GLU cc_start: 0.9582 (mt-10) cc_final: 0.9108 (pt0) REVERT: JA 124 GLU cc_start: 0.8894 (pp20) cc_final: 0.8232 (pp20) REVERT: JA 125 ILE cc_start: 0.9575 (mm) cc_final: 0.9302 (mm) REVERT: T 6 GLU cc_start: 0.9217 (tp30) cc_final: 0.8465 (tp30) REVERT: T 10 GLU cc_start: 0.9587 (mm-30) cc_final: 0.9074 (mm-30) REVERT: T 20 GLU cc_start: 0.9310 (tm-30) cc_final: 0.8943 (tm-30) REVERT: KA 106 GLU cc_start: 0.9518 (tp30) cc_final: 0.9180 (tp30) REVERT: KA 117 LYS cc_start: 0.9796 (mttt) cc_final: 0.9388 (mmmm) REVERT: KA 120 GLU cc_start: 0.9576 (mt-10) cc_final: 0.9069 (mt-10) REVERT: U 6 GLU cc_start: 0.9419 (tp30) cc_final: 0.9136 (mm-30) REVERT: U 10 GLU cc_start: 0.9654 (mm-30) cc_final: 0.9315 (mm-30) REVERT: U 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.8921 (tm-30) REVERT: LA 106 GLU cc_start: 0.9604 (tp30) cc_final: 0.9367 (tp30) REVERT: LA 117 LYS cc_start: 0.9765 (mmmm) cc_final: 0.9403 (mmmm) REVERT: LA 120 GLU cc_start: 0.9561 (mt-10) cc_final: 0.8892 (pt0) REVERT: LA 124 GLU cc_start: 0.9371 (mm-30) cc_final: 0.9079 (mm-30) REVERT: V 6 GLU cc_start: 0.9317 (tp30) cc_final: 0.8740 (tp30) REVERT: V 8 ASP cc_start: 0.9514 (m-30) cc_final: 0.9277 (m-30) REVERT: V 10 GLU cc_start: 0.9611 (mm-30) cc_final: 0.9339 (mm-30) REVERT: V 20 GLU cc_start: 0.9394 (tm-30) cc_final: 0.9157 (tm-30) REVERT: V 24 GLU cc_start: 0.9382 (tm-30) cc_final: 0.8755 (tm-30) REVERT: V 27 LYS cc_start: 0.9274 (tttt) cc_final: 0.8954 (ptmm) REVERT: MA 106 GLU cc_start: 0.9477 (mm-30) cc_final: 0.9214 (tp30) REVERT: MA 120 GLU cc_start: 0.9480 (mt-10) cc_final: 0.8980 (mt-10) REVERT: W 8 ASP cc_start: 0.9749 (m-30) cc_final: 0.9486 (m-30) REVERT: W 10 GLU cc_start: 0.9642 (mm-30) cc_final: 0.9361 (mm-30) REVERT: W 13 LYS cc_start: 0.9718 (mttt) cc_final: 0.9447 (mtpp) REVERT: W 24 GLU cc_start: 0.9042 (tm-30) cc_final: 0.8556 (tm-30) REVERT: NA 106 GLU cc_start: 0.9522 (tp30) cc_final: 0.9301 (tp30) REVERT: NA 117 LYS cc_start: 0.9789 (mttt) cc_final: 0.9327 (mmmm) REVERT: NA 120 GLU cc_start: 0.9628 (mt-10) cc_final: 0.9239 (pt0) REVERT: NA 125 ILE cc_start: 0.9621 (mm) cc_final: 0.9378 (pt) REVERT: X 8 ASP cc_start: 0.9697 (m-30) cc_final: 0.9481 (m-30) REVERT: X 15 TYR cc_start: 0.9372 (t80) cc_final: 0.9149 (t80) REVERT: X 24 GLU cc_start: 0.9304 (tm-30) cc_final: 0.8869 (tm-30) REVERT: OA 103 LYS cc_start: 0.8941 (mttt) cc_final: 0.8435 (mtmm) REVERT: OA 110 GLU cc_start: 0.9626 (tt0) cc_final: 0.9142 (tp30) REVERT: OA 111 ILE cc_start: 0.9549 (pt) cc_final: 0.9344 (pt) REVERT: OA 117 LYS cc_start: 0.9652 (mmmm) cc_final: 0.9361 (mmmm) REVERT: OA 120 GLU cc_start: 0.9475 (mt-10) cc_final: 0.8866 (mt-10) REVERT: OA 124 GLU cc_start: 0.8893 (pp20) cc_final: 0.8666 (pp20) REVERT: OA 125 ILE cc_start: 0.9690 (tp) cc_final: 0.9382 (pt) REVERT: OA 127 LYS cc_start: 0.9193 (tppt) cc_final: 0.8934 (tppt) REVERT: Y 6 GLU cc_start: 0.9281 (tp30) cc_final: 0.8719 (tp30) REVERT: Y 10 GLU cc_start: 0.9607 (mm-30) cc_final: 0.9225 (mm-30) REVERT: Y 13 LYS cc_start: 0.9678 (mttt) cc_final: 0.9461 (mtpp) REVERT: Y 20 GLU cc_start: 0.9363 (tm-30) cc_final: 0.9116 (tm-30) REVERT: Y 24 GLU cc_start: 0.9305 (tm-30) cc_final: 0.8929 (tm-30) REVERT: Y 27 LYS cc_start: 0.9138 (tttt) cc_final: 0.8882 (ptmm) REVERT: PA 120 GLU cc_start: 0.9476 (mt-10) cc_final: 0.8974 (mt-10) REVERT: PA 125 ILE cc_start: 0.9621 (tp) cc_final: 0.9371 (pt) REVERT: Z 6 GLU cc_start: 0.9244 (tp30) cc_final: 0.8820 (tp30) REVERT: Z 10 GLU cc_start: 0.9636 (mm-30) cc_final: 0.9347 (mm-30) REVERT: Z 13 LYS cc_start: 0.9711 (mttt) cc_final: 0.9396 (mtpp) REVERT: QA 106 GLU cc_start: 0.9436 (tp30) cc_final: 0.9157 (tp30) REVERT: QA 110 GLU cc_start: 0.9573 (tt0) cc_final: 0.8904 (tp30) REVERT: QA 120 GLU cc_start: 0.9603 (mt-10) cc_final: 0.9183 (mt-10) REVERT: a 6 GLU cc_start: 0.9337 (tp30) cc_final: 0.8527 (tp30) REVERT: a 8 ASP cc_start: 0.9612 (m-30) cc_final: 0.9396 (m-30) REVERT: a 10 GLU cc_start: 0.9590 (mm-30) cc_final: 0.8970 (mm-30) REVERT: a 20 GLU cc_start: 0.9312 (tm-30) cc_final: 0.9005 (tm-30) REVERT: a 24 GLU cc_start: 0.9127 (tm-30) cc_final: 0.8418 (tm-30) REVERT: a 27 LYS cc_start: 0.9208 (tttt) cc_final: 0.8819 (ptmm) REVERT: RA 117 LYS cc_start: 0.9774 (mttt) cc_final: 0.9417 (mmmm) REVERT: RA 120 GLU cc_start: 0.9581 (mt-10) cc_final: 0.9115 (mt-10) REVERT: b 6 GLU cc_start: 0.9318 (tp30) cc_final: 0.8980 (mm-30) REVERT: b 8 ASP cc_start: 0.9732 (m-30) cc_final: 0.9483 (m-30) REVERT: b 10 GLU cc_start: 0.9643 (mm-30) cc_final: 0.9204 (mm-30) REVERT: b 13 LYS cc_start: 0.9740 (mtpp) cc_final: 0.9399 (mtpp) REVERT: SA 120 GLU cc_start: 0.9014 (tp30) cc_final: 0.8715 (tp30) REVERT: SA 125 ILE cc_start: 0.9579 (mm) cc_final: 0.9344 (pt) REVERT: c 6 GLU cc_start: 0.9235 (tp30) cc_final: 0.8473 (tp30) REVERT: c 8 ASP cc_start: 0.9648 (m-30) cc_final: 0.9442 (m-30) REVERT: c 10 GLU cc_start: 0.9566 (mm-30) cc_final: 0.8878 (mm-30) REVERT: c 13 LYS cc_start: 0.9555 (mtpp) cc_final: 0.9063 (mtmm) REVERT: c 24 GLU cc_start: 0.9268 (tm-30) cc_final: 0.8697 (tm-30) REVERT: c 27 LYS cc_start: 0.9101 (tttt) cc_final: 0.8813 (ptmm) REVERT: TA 106 GLU cc_start: 0.9579 (tp30) cc_final: 0.9334 (tp30) REVERT: TA 110 GLU cc_start: 0.9421 (tt0) cc_final: 0.9024 (tp30) REVERT: TA 124 GLU cc_start: 0.9396 (tm-30) cc_final: 0.9187 (tm-30) REVERT: TA 125 ILE cc_start: 0.9596 (mm) cc_final: 0.9392 (mm) REVERT: d 6 GLU cc_start: 0.9259 (tp30) cc_final: 0.8411 (tp30) REVERT: d 10 GLU cc_start: 0.9573 (mm-30) cc_final: 0.9059 (mm-30) REVERT: d 13 LYS cc_start: 0.9742 (mttt) cc_final: 0.9499 (mtpp) REVERT: d 20 GLU cc_start: 0.9241 (tm-30) cc_final: 0.8997 (tm-30) REVERT: d 24 GLU cc_start: 0.9622 (tp30) cc_final: 0.8882 (tm-30) REVERT: UA 106 GLU cc_start: 0.9472 (tp30) cc_final: 0.9221 (tp30) REVERT: UA 110 GLU cc_start: 0.9697 (tt0) cc_final: 0.9020 (tp30) REVERT: UA 117 LYS cc_start: 0.9709 (mmmm) cc_final: 0.9231 (mmmm) REVERT: UA 120 GLU cc_start: 0.9604 (mt-10) cc_final: 0.9084 (pt0) REVERT: UA 124 GLU cc_start: 0.9061 (pp20) cc_final: 0.8684 (pp20) REVERT: UA 125 ILE cc_start: 0.9626 (tp) cc_final: 0.9277 (pt) REVERT: UA 127 LYS cc_start: 0.9196 (tppt) cc_final: 0.8952 (tppt) REVERT: e 6 GLU cc_start: 0.9441 (tp30) cc_final: 0.9234 (mm-30) REVERT: e 10 GLU cc_start: 0.9628 (mm-30) cc_final: 0.9290 (mm-30) REVERT: e 13 LYS cc_start: 0.9753 (mttt) cc_final: 0.9462 (mtpp) REVERT: VA 110 GLU cc_start: 0.9640 (tp30) cc_final: 0.9242 (tp30) REVERT: VA 120 GLU cc_start: 0.9644 (mt-10) cc_final: 0.9069 (mt-10) REVERT: VA 124 GLU cc_start: 0.8504 (pp20) cc_final: 0.8135 (pp20) REVERT: VA 125 ILE cc_start: 0.9389 (mm) cc_final: 0.9100 (mm) REVERT: VA 127 LYS cc_start: 0.9473 (tppp) cc_final: 0.9205 (tppp) REVERT: f 10 GLU cc_start: 0.9647 (mm-30) cc_final: 0.9353 (mm-30) REVERT: f 20 GLU cc_start: 0.9377 (tm-30) cc_final: 0.9084 (tm-30) REVERT: WA 110 GLU cc_start: 0.9561 (mt-10) cc_final: 0.9288 (tp30) REVERT: WA 120 GLU cc_start: 0.9563 (mt-10) cc_final: 0.8906 (mt-10) REVERT: WA 124 GLU cc_start: 0.9401 (mm-30) cc_final: 0.9174 (mm-30) REVERT: WA 127 LYS cc_start: 0.9462 (tppp) cc_final: 0.9253 (tppp) REVERT: g 29 GLN cc_start: 0.8974 (mt0) cc_final: 0.8675 (tp-100) REVERT: XA 117 LYS cc_start: 0.9726 (mmmm) cc_final: 0.9497 (mmmm) REVERT: XA 120 GLU cc_start: 0.9627 (mt-10) cc_final: 0.9146 (mt-10) REVERT: h 10 GLU cc_start: 0.9603 (mm-30) cc_final: 0.9302 (mm-30) REVERT: h 13 LYS cc_start: 0.9694 (mttt) cc_final: 0.9436 (mtpp) REVERT: h 24 GLU cc_start: 0.9155 (tm-30) cc_final: 0.8683 (tm-30) REVERT: h 27 LYS cc_start: 0.9252 (tttt) cc_final: 0.8949 (ptmm) REVERT: YA 103 LYS cc_start: 0.8952 (mttt) cc_final: 0.8678 (mtpp) REVERT: YA 110 GLU cc_start: 0.9606 (tt0) cc_final: 0.9024 (tp30) REVERT: YA 124 GLU cc_start: 0.8799 (pp20) cc_final: 0.8317 (pp20) REVERT: YA 125 ILE cc_start: 0.9480 (mm) cc_final: 0.9168 (mm) REVERT: i 10 GLU cc_start: 0.9709 (mm-30) cc_final: 0.9286 (mm-30) REVERT: i 27 LYS cc_start: 0.9343 (tttt) cc_final: 0.9029 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9658 (mt-10) cc_final: 0.8932 (tp30) REVERT: ZA 124 GLU cc_start: 0.9536 (mm-30) cc_final: 0.8512 (mm-30) REVERT: j 6 GLU cc_start: 0.9070 (tp30) cc_final: 0.8384 (tp30) REVERT: j 8 ASP cc_start: 0.9675 (m-30) cc_final: 0.9453 (m-30) REVERT: j 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.9118 (mm-30) REVERT: j 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.9069 (tm-30) REVERT: j 24 GLU cc_start: 0.9206 (tm-30) cc_final: 0.8598 (tm-30) REVERT: j 27 LYS cc_start: 0.9210 (tttt) cc_final: 0.8950 (ptmm) REVERT: aA 117 LYS cc_start: 0.9718 (mmmm) cc_final: 0.9286 (mmmm) REVERT: aA 120 GLU cc_start: 0.9657 (mt-10) cc_final: 0.9130 (mt-10) REVERT: aA 124 GLU cc_start: 0.8539 (pp20) cc_final: 0.7893 (pp20) REVERT: aA 125 ILE cc_start: 0.9474 (mm) cc_final: 0.9204 (mm) REVERT: k 6 GLU cc_start: 0.9307 (tp30) cc_final: 0.8664 (tp30) REVERT: k 10 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9265 (mm-30) REVERT: k 24 GLU cc_start: 0.9262 (tm-30) cc_final: 0.8825 (tm-30) REVERT: k 27 LYS cc_start: 0.9245 (tttt) cc_final: 0.9018 (ttpt) REVERT: bA 106 GLU cc_start: 0.9600 (tp30) cc_final: 0.9309 (tp30) REVERT: bA 110 GLU cc_start: 0.9618 (tp30) cc_final: 0.9263 (tp30) REVERT: bA 120 GLU cc_start: 0.9580 (mt-10) cc_final: 0.8895 (mt-10) REVERT: bA 124 GLU cc_start: 0.8956 (pp20) cc_final: 0.8416 (pp20) REVERT: bA 125 ILE cc_start: 0.9581 (tp) cc_final: 0.9150 (pt) REVERT: bA 127 LYS cc_start: 0.9341 (tppp) cc_final: 0.9037 (tppt) REVERT: l 6 GLU cc_start: 0.9260 (tp30) cc_final: 0.8604 (tp30) REVERT: l 10 GLU cc_start: 0.9557 (mm-30) cc_final: 0.9106 (mm-30) REVERT: l 13 LYS cc_start: 0.9682 (mtpp) cc_final: 0.9453 (mtpp) REVERT: l 20 GLU cc_start: 0.9203 (tm-30) cc_final: 0.8975 (tm-30) REVERT: cA 106 GLU cc_start: 0.9599 (tp30) cc_final: 0.9322 (tp30) REVERT: cA 117 LYS cc_start: 0.9776 (mttt) cc_final: 0.9345 (mmmm) REVERT: cA 119 LEU cc_start: 0.9291 (mt) cc_final: 0.9051 (mt) REVERT: cA 120 GLU cc_start: 0.9603 (mt-10) cc_final: 0.9166 (pt0) REVERT: cA 125 ILE cc_start: 0.9322 (pt) cc_final: 0.9046 (mm) REVERT: m 6 GLU cc_start: 0.9326 (tp30) cc_final: 0.8825 (tp30) REVERT: m 8 ASP cc_start: 0.9672 (m-30) cc_final: 0.9468 (m-30) REVERT: m 10 GLU cc_start: 0.9570 (mm-30) cc_final: 0.9245 (mm-30) REVERT: m 20 GLU cc_start: 0.9249 (tm-30) cc_final: 0.8857 (tm-30) REVERT: m 24 GLU cc_start: 0.9194 (tm-30) cc_final: 0.8606 (tm-30) REVERT: m 27 LYS cc_start: 0.9336 (tttt) cc_final: 0.9072 (ptmm) REVERT: dA 106 GLU cc_start: 0.9496 (tp30) cc_final: 0.9202 (tp30) REVERT: dA 110 GLU cc_start: 0.9596 (tt0) cc_final: 0.8834 (tp30) REVERT: dA 113 LYS cc_start: 0.9639 (mtpt) cc_final: 0.9338 (mtpp) REVERT: dA 117 LYS cc_start: 0.9736 (mttt) cc_final: 0.9456 (mmmm) REVERT: n 6 GLU cc_start: 0.9172 (tp30) cc_final: 0.8856 (tp30) REVERT: n 20 GLU cc_start: 0.9258 (tm-30) cc_final: 0.8963 (tm-30) REVERT: n 24 GLU cc_start: 0.9139 (tm-30) cc_final: 0.8864 (tm-30) REVERT: eA 110 GLU cc_start: 0.9667 (tt0) cc_final: 0.8990 (tp30) REVERT: eA 129 GLN cc_start: 0.9044 (tt0) cc_final: 0.8703 (tm-30) REVERT: o 6 GLU cc_start: 0.9276 (tp30) cc_final: 0.8733 (tp30) REVERT: o 10 GLU cc_start: 0.9592 (mm-30) cc_final: 0.9258 (mm-30) REVERT: o 13 LYS cc_start: 0.9734 (mttt) cc_final: 0.9478 (mtpp) REVERT: o 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.9048 (tm-30) REVERT: o 24 GLU cc_start: 0.9238 (tm-30) cc_final: 0.9010 (tm-30) REVERT: o 27 LYS cc_start: 0.9125 (tttt) cc_final: 0.8900 (ptmm) REVERT: fA 117 LYS cc_start: 0.9741 (mttt) cc_final: 0.9446 (mmmm) REVERT: fA 120 GLU cc_start: 0.9608 (mt-10) cc_final: 0.8965 (mt-10) REVERT: fA 124 GLU cc_start: 0.9545 (mm-30) cc_final: 0.9223 (mm-30) REVERT: p 6 GLU cc_start: 0.9270 (tp30) cc_final: 0.8875 (tp30) REVERT: p 24 GLU cc_start: 0.9335 (tm-30) cc_final: 0.8759 (tm-30) REVERT: p 27 LYS cc_start: 0.9389 (tttt) cc_final: 0.9079 (ptmm) REVERT: gA 110 GLU cc_start: 0.9554 (tt0) cc_final: 0.9129 (tp30) REVERT: gA 119 LEU cc_start: 0.9314 (mt) cc_final: 0.8950 (mt) REVERT: gA 120 GLU cc_start: 0.9660 (mt-10) cc_final: 0.9108 (mt-10) REVERT: gA 124 GLU cc_start: 0.8731 (pp20) cc_final: 0.8402 (pp20) REVERT: gA 125 ILE cc_start: 0.9503 (mm) cc_final: 0.9166 (mm) REVERT: gA 127 LYS cc_start: 0.9402 (tppp) cc_final: 0.9115 (tppp) REVERT: q 6 GLU cc_start: 0.9211 (tp30) cc_final: 0.8399 (tp30) REVERT: q 8 ASP cc_start: 0.9668 (m-30) cc_final: 0.9466 (m-30) REVERT: q 10 GLU cc_start: 0.9626 (mm-30) cc_final: 0.9072 (mm-30) REVERT: q 15 TYR cc_start: 0.9512 (t80) cc_final: 0.9260 (t80) REVERT: q 24 GLU cc_start: 0.9051 (tm-30) cc_final: 0.8757 (tm-30) REVERT: q 27 LYS cc_start: 0.9258 (tttt) cc_final: 0.8928 (ptmm) REVERT: hA 106 GLU cc_start: 0.9525 (tp30) cc_final: 0.9188 (tp30) REVERT: hA 110 GLU cc_start: 0.9602 (tt0) cc_final: 0.8946 (tp30) REVERT: hA 117 LYS cc_start: 0.9775 (mttt) cc_final: 0.9337 (mmmm) REVERT: hA 120 GLU cc_start: 0.9518 (mt-10) cc_final: 0.8966 (pt0) REVERT: hA 124 GLU cc_start: 0.8854 (pp20) cc_final: 0.8236 (pp20) REVERT: hA 125 ILE cc_start: 0.9416 (mm) cc_final: 0.9100 (mm) REVERT: r 6 GLU cc_start: 0.9185 (tp30) cc_final: 0.8525 (tp30) REVERT: r 10 GLU cc_start: 0.9594 (mm-30) cc_final: 0.9229 (mm-30) REVERT: r 13 LYS cc_start: 0.9670 (mttt) cc_final: 0.9380 (mtpp) REVERT: r 15 TYR cc_start: 0.9452 (t80) cc_final: 0.9218 (t80) REVERT: iA 106 GLU cc_start: 0.9485 (tp30) cc_final: 0.9211 (tp30) REVERT: iA 110 GLU cc_start: 0.9533 (tp30) cc_final: 0.9166 (tp30) REVERT: iA 117 LYS cc_start: 0.9733 (mmmm) cc_final: 0.9350 (mmmm) REVERT: iA 120 GLU cc_start: 0.9544 (mt-10) cc_final: 0.9037 (pt0) REVERT: iA 125 ILE cc_start: 0.9508 (mm) cc_final: 0.9097 (pt) REVERT: s 6 GLU cc_start: 0.9283 (tp30) cc_final: 0.8552 (tp30) REVERT: s 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.9275 (mm-30) REVERT: s 24 GLU cc_start: 0.9046 (tm-30) cc_final: 0.8401 (tm-30) REVERT: jA 106 GLU cc_start: 0.9486 (tp30) cc_final: 0.9210 (tp30) REVERT: jA 120 GLU cc_start: 0.9701 (mt-10) cc_final: 0.9268 (pt0) REVERT: jA 125 ILE cc_start: 0.9501 (mm) cc_final: 0.9093 (pt) REVERT: t 6 GLU cc_start: 0.9239 (tp30) cc_final: 0.8631 (tp30) REVERT: t 10 GLU cc_start: 0.9531 (mm-30) cc_final: 0.9133 (mm-30) REVERT: t 20 GLU cc_start: 0.9281 (tm-30) cc_final: 0.9029 (tm-30) REVERT: kA 106 GLU cc_start: 0.9545 (tp30) cc_final: 0.9282 (tp30) REVERT: kA 117 LYS cc_start: 0.9769 (mmmm) cc_final: 0.9382 (mmmm) REVERT: kA 120 GLU cc_start: 0.9581 (mt-10) cc_final: 0.8986 (pt0) REVERT: kA 124 GLU cc_start: 0.9509 (mm-30) cc_final: 0.9241 (mm-30) REVERT: u 6 GLU cc_start: 0.9190 (tp30) cc_final: 0.8165 (tp30) REVERT: u 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.8850 (mm-30) REVERT: u 15 TYR cc_start: 0.9473 (t80) cc_final: 0.9263 (t80) REVERT: u 19 LEU cc_start: 0.9356 (mm) cc_final: 0.8962 (mm) REVERT: u 20 GLU cc_start: 0.9170 (tm-30) cc_final: 0.8895 (tm-30) REVERT: lA 106 GLU cc_start: 0.9138 (pm20) cc_final: 0.8833 (pm20) REVERT: lA 110 GLU cc_start: 0.9594 (tt0) cc_final: 0.9042 (tp30) REVERT: lA 120 GLU cc_start: 0.9674 (mt-10) cc_final: 0.9065 (mt-10) REVERT: lA 124 GLU cc_start: 0.9193 (tm-30) cc_final: 0.8726 (tm-30) REVERT: lA 127 LYS cc_start: 0.9395 (tppp) cc_final: 0.9166 (tppp) REVERT: v 6 GLU cc_start: 0.9287 (tp30) cc_final: 0.8542 (tp30) REVERT: v 10 GLU cc_start: 0.9667 (mm-30) cc_final: 0.8959 (mm-30) REVERT: v 13 LYS cc_start: 0.9756 (mttt) cc_final: 0.9484 (mtpp) REVERT: v 24 GLU cc_start: 0.9257 (tm-30) cc_final: 0.8927 (tm-30) REVERT: nA 110 GLU cc_start: 0.9594 (mt-10) cc_final: 0.9211 (tp30) REVERT: nA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9504 (mmmm) REVERT: nA 120 GLU cc_start: 0.9604 (mt-10) cc_final: 0.9135 (mt-10) REVERT: nA 127 LYS cc_start: 0.9413 (tppp) cc_final: 0.9126 (mptt) REVERT: x 10 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9389 (mm-30) REVERT: x 24 GLU cc_start: 0.9586 (tp30) cc_final: 0.8992 (tm-30) REVERT: oA 106 GLU cc_start: 0.9666 (tp30) cc_final: 0.9431 (tp30) REVERT: oA 110 GLU cc_start: 0.9480 (tt0) cc_final: 0.9127 (tp30) REVERT: y 8 ASP cc_start: 0.9709 (m-30) cc_final: 0.9497 (m-30) REVERT: y 10 GLU cc_start: 0.9708 (mm-30) cc_final: 0.9443 (mm-30) REVERT: y 13 LYS cc_start: 0.9671 (mttt) cc_final: 0.9440 (mtpp) REVERT: y 24 GLU cc_start: 0.9461 (tm-30) cc_final: 0.9081 (tm-30) REVERT: pA 110 GLU cc_start: 0.9537 (tp30) cc_final: 0.9184 (tp30) REVERT: pA 117 LYS cc_start: 0.9779 (mttt) cc_final: 0.9438 (mmmm) REVERT: pA 120 GLU cc_start: 0.9682 (mt-10) cc_final: 0.9213 (pt0) REVERT: pA 127 LYS cc_start: 0.9459 (tppp) cc_final: 0.9186 (mptt) REVERT: z 6 GLU cc_start: 0.9579 (mm-30) cc_final: 0.8502 (mm-30) REVERT: z 10 GLU cc_start: 0.9677 (mm-30) cc_final: 0.9014 (mm-30) REVERT: z 15 TYR cc_start: 0.9517 (t80) cc_final: 0.9217 (t80) REVERT: z 24 GLU cc_start: 0.9382 (tm-30) cc_final: 0.8946 (tm-30) REVERT: z 27 LYS cc_start: 0.9203 (tttt) cc_final: 0.8956 (ptmm) REVERT: qA 110 GLU cc_start: 0.9493 (tt0) cc_final: 0.9018 (tp30) REVERT: qA 120 GLU cc_start: 0.9483 (mt-10) cc_final: 0.9125 (pt0) REVERT: qA 127 LYS cc_start: 0.9340 (tppt) cc_final: 0.9133 (tppt) REVERT: 1 6 GLU cc_start: 0.9356 (tp30) cc_final: 0.9068 (tp30) REVERT: 1 10 GLU cc_start: 0.9567 (mm-30) cc_final: 0.9264 (mm-30) REVERT: 1 24 GLU cc_start: 0.9590 (tp30) cc_final: 0.8958 (tm-30) REVERT: 1 27 LYS cc_start: 0.9411 (tttt) cc_final: 0.8996 (ptmm) REVERT: rA 110 GLU cc_start: 0.9655 (tp30) cc_final: 0.9233 (tp30) REVERT: rA 120 GLU cc_start: 0.9683 (mt-10) cc_final: 0.9335 (tp30) REVERT: rA 124 GLU cc_start: 0.8775 (pp20) cc_final: 0.8511 (pp20) REVERT: rA 125 ILE cc_start: 0.9446 (mm) cc_final: 0.9245 (mm) REVERT: rA 127 LYS cc_start: 0.9552 (tppp) cc_final: 0.9170 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1363 average time/residue: 0.3743 time to fit residues: 774.9173 Evaluate side-chains 1133 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1133 time to evaluate : 2.888 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 81 optimal weight: 4.9990 chunk 122 optimal weight: 8.9990 chunk 61 optimal weight: 4.9990 chunk 40 optimal weight: 2.9990 chunk 39 optimal weight: 3.9990 chunk 129 optimal weight: 0.9980 chunk 139 optimal weight: 9.9990 chunk 101 optimal weight: 2.9990 chunk 19 optimal weight: 9.9990 chunk 160 optimal weight: 4.9990 chunk 185 optimal weight: 4.9990 overall best weight: 3.1988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** SA 122 HIS jA 122 HIS qA 101 GLN Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8656 moved from start: 0.5083 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.047 23956 Z= 0.227 Angle : 0.530 8.409 32118 Z= 0.302 Chirality : 0.035 0.137 3922 Planarity : 0.002 0.014 4028 Dihedral : 5.345 55.629 3180 Min Nonbonded Distance : 2.386 Molprobity Statistics. All-atom Clashscore : 9.87 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.35 % Favored : 99.65 % Rotamer: Outliers : 0.00 % Allowed : 1.35 % Favored : 98.65 % 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: 2862 helix: 3.20 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.014 0.001 HISkA 122 TYR 0.034 0.002 TYR G 15 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1322 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1322 time to evaluate : 2.977 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: A 8 ASP cc_start: 0.9693 (m-30) cc_final: 0.9436 (m-30) REVERT: A 10 GLU cc_start: 0.9633 (mm-30) cc_final: 0.9312 (mm-30) REVERT: A 19 LEU cc_start: 0.9384 (mm) cc_final: 0.9072 (mm) REVERT: A 24 GLU cc_start: 0.9211 (tm-30) cc_final: 0.8754 (tm-30) REVERT: A 27 LYS cc_start: 0.9042 (tttt) cc_final: 0.8649 (ptmm) REVERT: 0 103 LYS cc_start: 0.9138 (mttt) cc_final: 0.8811 (mtpp) REVERT: 0 117 LYS cc_start: 0.9744 (mttt) cc_final: 0.9535 (mmmm) REVERT: 0 120 GLU cc_start: 0.9576 (mt-10) cc_final: 0.9022 (mt-10) REVERT: 0 124 GLU cc_start: 0.8690 (pp20) cc_final: 0.8330 (pp20) REVERT: 0 125 ILE cc_start: 0.9495 (mm) cc_final: 0.9267 (mm) REVERT: B 6 GLU cc_start: 0.9357 (tp30) cc_final: 0.8712 (tp30) REVERT: B 10 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9253 (mm-30) REVERT: B 20 GLU cc_start: 0.9418 (tm-30) cc_final: 0.9108 (tm-30) REVERT: B 24 GLU cc_start: 0.9147 (tm-30) cc_final: 0.8592 (tm-30) REVERT: B 27 LYS cc_start: 0.9192 (tttt) cc_final: 0.8866 (ptmm) REVERT: 2 106 GLU cc_start: 0.9529 (tp30) cc_final: 0.9298 (tp30) REVERT: 2 110 GLU cc_start: 0.9661 (tt0) cc_final: 0.8918 (tp30) REVERT: 2 117 LYS cc_start: 0.9764 (mttt) cc_final: 0.9482 (mmmm) REVERT: 2 120 GLU cc_start: 0.9617 (mt-10) cc_final: 0.9264 (mt-10) REVERT: C 6 GLU cc_start: 0.9307 (tp30) cc_final: 0.8589 (tp30) REVERT: C 10 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9119 (mm-30) REVERT: C 24 GLU cc_start: 0.9251 (tm-30) cc_final: 0.8699 (tm-30) REVERT: 3 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9457 (mmmm) REVERT: 3 120 GLU cc_start: 0.9551 (mt-10) cc_final: 0.9138 (pt0) REVERT: 3 125 ILE cc_start: 0.9570 (tp) cc_final: 0.9341 (pt) REVERT: D 6 GLU cc_start: 0.9166 (tp30) cc_final: 0.8812 (tp30) REVERT: D 8 ASP cc_start: 0.9672 (m-30) cc_final: 0.9463 (m-30) REVERT: D 24 GLU cc_start: 0.9331 (tm-30) cc_final: 0.8874 (tm-30) REVERT: D 27 LYS cc_start: 0.9189 (tttt) cc_final: 0.8921 (ptmm) REVERT: 4 110 GLU cc_start: 0.9582 (tt0) cc_final: 0.9065 (tp30) REVERT: 4 120 GLU cc_start: 0.9652 (mt-10) cc_final: 0.9188 (mt-10) REVERT: 4 124 GLU cc_start: 0.8659 (pp20) cc_final: 0.8145 (pp20) REVERT: 4 125 ILE cc_start: 0.9466 (mm) cc_final: 0.8978 (mm) REVERT: E 8 ASP cc_start: 0.9675 (m-30) cc_final: 0.9436 (m-30) REVERT: E 24 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8803 (tm-30) REVERT: E 27 LYS cc_start: 0.9194 (tttt) cc_final: 0.8881 (ptmm) REVERT: 5 117 LYS cc_start: 0.9810 (mttt) cc_final: 0.9336 (mmmm) REVERT: 5 120 GLU cc_start: 0.9525 (mt-10) cc_final: 0.9026 (pt0) REVERT: F 6 GLU cc_start: 0.9299 (tp30) cc_final: 0.8619 (tp30) REVERT: F 10 GLU cc_start: 0.9576 (mm-30) cc_final: 0.9203 (mm-30) REVERT: 6 106 GLU cc_start: 0.9413 (tp30) cc_final: 0.9130 (tp30) REVERT: 6 110 GLU cc_start: 0.9574 (mt-10) cc_final: 0.9321 (tp30) REVERT: 6 117 LYS cc_start: 0.9739 (mttt) cc_final: 0.9485 (mmmm) REVERT: 6 120 GLU cc_start: 0.9541 (mt-10) cc_final: 0.9211 (pt0) REVERT: G 6 GLU cc_start: 0.9341 (tp30) cc_final: 0.8897 (tp30) REVERT: G 10 GLU cc_start: 0.9677 (mm-30) cc_final: 0.9285 (mm-30) REVERT: G 13 LYS cc_start: 0.9699 (mttt) cc_final: 0.9452 (mtpp) REVERT: G 24 GLU cc_start: 0.9034 (tm-30) cc_final: 0.8598 (tm-30) REVERT: G 27 LYS cc_start: 0.9375 (tttt) cc_final: 0.9030 (ptmm) REVERT: 7 106 GLU cc_start: 0.9531 (mm-30) cc_final: 0.9260 (tp30) REVERT: 7 110 GLU cc_start: 0.9396 (tp30) cc_final: 0.9093 (tp30) REVERT: H 8 ASP cc_start: 0.9783 (m-30) cc_final: 0.9539 (m-30) REVERT: H 10 GLU cc_start: 0.9617 (mm-30) cc_final: 0.8906 (mm-30) REVERT: H 13 LYS cc_start: 0.9737 (mttt) cc_final: 0.9333 (mtmm) REVERT: H 15 TYR cc_start: 0.9260 (t80) cc_final: 0.9054 (t80) REVERT: 8 117 LYS cc_start: 0.9786 (mmmm) cc_final: 0.9394 (mmmm) REVERT: 8 120 GLU cc_start: 0.9664 (mt-10) cc_final: 0.9136 (pt0) REVERT: 8 124 GLU cc_start: 0.8754 (pp20) cc_final: 0.8421 (pp20) REVERT: 8 125 ILE cc_start: 0.9467 (mm) cc_final: 0.9259 (mm) REVERT: I 6 GLU cc_start: 0.9354 (tp30) cc_final: 0.8682 (tp30) REVERT: I 8 ASP cc_start: 0.9743 (m-30) cc_final: 0.9487 (m-30) REVERT: I 10 GLU cc_start: 0.9635 (mm-30) cc_final: 0.9197 (mm-30) REVERT: I 13 LYS cc_start: 0.9746 (mttt) cc_final: 0.9482 (mtpp) REVERT: I 20 GLU cc_start: 0.9214 (tm-30) cc_final: 0.8944 (tm-30) REVERT: 9 110 GLU cc_start: 0.9596 (tt0) cc_final: 0.8994 (tp30) REVERT: 9 117 LYS cc_start: 0.9732 (mttt) cc_final: 0.9449 (mmmm) REVERT: 9 120 GLU cc_start: 0.9521 (mt-10) cc_final: 0.9050 (mt-10) REVERT: 9 125 ILE cc_start: 0.9339 (mm) cc_final: 0.9057 (mm) REVERT: J 6 GLU cc_start: 0.9232 (tp30) cc_final: 0.8813 (tp30) REVERT: J 8 ASP cc_start: 0.9679 (m-30) cc_final: 0.9471 (m-30) REVERT: J 20 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8922 (tm-30) REVERT: AA 120 GLU cc_start: 0.9506 (mt-10) cc_final: 0.9105 (pt0) REVERT: AA 125 ILE cc_start: 0.9554 (mm) cc_final: 0.9302 (mm) REVERT: AA 127 LYS cc_start: 0.9394 (tppp) cc_final: 0.9172 (tppp) REVERT: K 6 GLU cc_start: 0.9317 (tp30) cc_final: 0.8379 (tp30) REVERT: K 10 GLU cc_start: 0.9603 (mm-30) cc_final: 0.9068 (mm-30) REVERT: K 13 LYS cc_start: 0.9718 (mtpp) cc_final: 0.9484 (mtpp) REVERT: K 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9091 (tm-30) REVERT: K 27 LYS cc_start: 0.9192 (tttt) cc_final: 0.8844 (ptmm) REVERT: BA 110 GLU cc_start: 0.9476 (tp30) cc_final: 0.9122 (tp30) REVERT: BA 117 LYS cc_start: 0.9771 (mmmm) cc_final: 0.9553 (mmmm) REVERT: BA 120 GLU cc_start: 0.9616 (mt-10) cc_final: 0.9129 (mt-10) REVERT: BA 124 GLU cc_start: 0.8786 (pp20) cc_final: 0.8410 (pp20) REVERT: BA 125 ILE cc_start: 0.9452 (mm) cc_final: 0.9215 (mm) REVERT: L 6 GLU cc_start: 0.9301 (tp30) cc_final: 0.8658 (tp30) REVERT: L 10 GLU cc_start: 0.9589 (mm-30) cc_final: 0.9213 (mm-30) REVERT: L 20 GLU cc_start: 0.9170 (tm-30) cc_final: 0.8925 (tm-30) REVERT: CA 125 ILE cc_start: 0.9604 (tp) cc_final: 0.9309 (pt) REVERT: M 6 GLU cc_start: 0.9210 (tp30) cc_final: 0.8709 (tp30) REVERT: M 8 ASP cc_start: 0.9686 (m-30) cc_final: 0.9479 (m-30) REVERT: M 10 GLU cc_start: 0.9623 (mm-30) cc_final: 0.9232 (mm-30) REVERT: M 13 LYS cc_start: 0.9732 (mttt) cc_final: 0.9429 (mtpp) REVERT: M 15 TYR cc_start: 0.9392 (t80) cc_final: 0.8881 (t80) REVERT: M 20 GLU cc_start: 0.9312 (tm-30) cc_final: 0.9094 (tm-30) REVERT: M 24 GLU cc_start: 0.9368 (tm-30) cc_final: 0.8738 (tm-30) REVERT: M 27 LYS cc_start: 0.9214 (tttt) cc_final: 0.8986 (ptmm) REVERT: DA 117 LYS cc_start: 0.9741 (mmmm) cc_final: 0.9533 (mmmm) REVERT: DA 120 GLU cc_start: 0.9519 (mt-10) cc_final: 0.9071 (pt0) REVERT: DA 127 LYS cc_start: 0.9450 (tppp) cc_final: 0.9189 (tppp) REVERT: N 6 GLU cc_start: 0.9380 (tp30) cc_final: 0.8724 (tp30) REVERT: N 8 ASP cc_start: 0.9716 (m-30) cc_final: 0.9514 (m-30) REVERT: N 10 GLU cc_start: 0.9578 (mm-30) cc_final: 0.9086 (mm-30) REVERT: N 24 GLU cc_start: 0.9168 (tm-30) cc_final: 0.8766 (tm-30) REVERT: N 27 LYS cc_start: 0.9311 (tttt) cc_final: 0.8946 (ptmm) REVERT: EA 106 GLU cc_start: 0.9507 (tp30) cc_final: 0.9296 (tp30) REVERT: EA 110 GLU cc_start: 0.9653 (tt0) cc_final: 0.8994 (tp30) REVERT: EA 113 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9209 (mtpp) REVERT: EA 117 LYS cc_start: 0.9721 (mttt) cc_final: 0.9446 (mmmm) REVERT: EA 120 GLU cc_start: 0.9575 (mt-10) cc_final: 0.9261 (mt-10) REVERT: EA 125 ILE cc_start: 0.9553 (mm) cc_final: 0.9206 (pt) REVERT: O 6 GLU cc_start: 0.9349 (tp30) cc_final: 0.8648 (tp30) REVERT: O 8 ASP cc_start: 0.9696 (m-30) cc_final: 0.9489 (m-30) REVERT: O 10 GLU cc_start: 0.9614 (mm-30) cc_final: 0.9108 (mm-30) REVERT: O 13 LYS cc_start: 0.9678 (mttt) cc_final: 0.9463 (mtpt) REVERT: O 20 GLU cc_start: 0.9354 (tm-30) cc_final: 0.9125 (tm-30) REVERT: O 24 GLU cc_start: 0.9314 (tm-30) cc_final: 0.8874 (tm-30) REVERT: O 27 LYS cc_start: 0.9154 (tttt) cc_final: 0.8913 (ptmm) REVERT: FA 106 GLU cc_start: 0.9443 (mm-30) cc_final: 0.9163 (tp30) REVERT: FA 117 LYS cc_start: 0.9641 (mmmm) cc_final: 0.9348 (mmmm) REVERT: FA 120 GLU cc_start: 0.9544 (mt-10) cc_final: 0.9182 (mt-10) REVERT: FA 124 GLU cc_start: 0.8832 (pp20) cc_final: 0.8593 (pp20) REVERT: P 10 GLU cc_start: 0.9559 (mm-30) cc_final: 0.9334 (mm-30) REVERT: P 24 GLU cc_start: 0.9310 (tm-30) cc_final: 0.8928 (tm-30) REVERT: P 27 LYS cc_start: 0.9201 (tttt) cc_final: 0.8956 (ptmm) REVERT: GA 106 GLU cc_start: 0.9180 (tm-30) cc_final: 0.8878 (tm-30) REVERT: GA 125 ILE cc_start: 0.9548 (mm) cc_final: 0.9156 (pt) REVERT: Q 6 GLU cc_start: 0.9287 (tp30) cc_final: 0.8551 (tp30) REVERT: Q 8 ASP cc_start: 0.9691 (m-30) cc_final: 0.9449 (m-30) REVERT: Q 10 GLU cc_start: 0.9570 (mm-30) cc_final: 0.8788 (mm-30) REVERT: Q 13 LYS cc_start: 0.9727 (mttt) cc_final: 0.9406 (mtmm) REVERT: Q 20 GLU cc_start: 0.9283 (tm-30) cc_final: 0.8971 (tm-30) REVERT: Q 24 GLU cc_start: 0.9256 (tm-30) cc_final: 0.8936 (tm-30) REVERT: Q 27 LYS cc_start: 0.9218 (tttt) cc_final: 0.8890 (ptmm) REVERT: HA 106 GLU cc_start: 0.9296 (tm-30) cc_final: 0.9060 (tm-30) REVERT: HA 120 GLU cc_start: 0.9630 (mt-10) cc_final: 0.9179 (pt0) REVERT: HA 125 ILE cc_start: 0.9299 (mm) cc_final: 0.9097 (mm) REVERT: R 6 GLU cc_start: 0.9441 (tp30) cc_final: 0.9236 (mm-30) REVERT: R 10 GLU cc_start: 0.9658 (mm-30) cc_final: 0.9296 (mm-30) REVERT: R 20 GLU cc_start: 0.9300 (tm-30) cc_final: 0.9005 (tm-30) REVERT: R 24 GLU cc_start: 0.9317 (tm-30) cc_final: 0.8802 (tm-30) REVERT: R 27 LYS cc_start: 0.9073 (tttt) cc_final: 0.8867 (ptmm) REVERT: IA 110 GLU cc_start: 0.9602 (tt0) cc_final: 0.8900 (tp30) REVERT: IA 117 LYS cc_start: 0.9779 (mttt) cc_final: 0.9336 (mmmm) REVERT: IA 120 GLU cc_start: 0.9674 (mt-10) cc_final: 0.9104 (pt0) REVERT: IA 124 GLU cc_start: 0.8927 (pp20) cc_final: 0.8545 (pp20) REVERT: S 6 GLU cc_start: 0.9329 (tp30) cc_final: 0.8620 (tp30) REVERT: S 8 ASP cc_start: 0.9727 (m-30) cc_final: 0.9445 (m-30) REVERT: S 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9026 (mm-30) REVERT: S 13 LYS cc_start: 0.9741 (mttt) cc_final: 0.9507 (mtpp) REVERT: S 20 GLU cc_start: 0.9189 (tm-30) cc_final: 0.8812 (tm-30) REVERT: S 29 GLN cc_start: 0.8792 (mt0) cc_final: 0.8349 (tp-100) REVERT: JA 110 GLU cc_start: 0.9596 (tt0) cc_final: 0.8956 (tp30) REVERT: JA 120 GLU cc_start: 0.9596 (mt-10) cc_final: 0.9153 (tp30) REVERT: JA 124 GLU cc_start: 0.8909 (pp20) cc_final: 0.8353 (pp20) REVERT: JA 125 ILE cc_start: 0.9589 (mm) cc_final: 0.9314 (mm) REVERT: T 6 GLU cc_start: 0.9237 (tp30) cc_final: 0.8516 (tp30) REVERT: T 8 ASP cc_start: 0.9738 (m-30) cc_final: 0.9484 (m-30) REVERT: T 10 GLU cc_start: 0.9618 (mm-30) cc_final: 0.9133 (mm-30) REVERT: T 20 GLU cc_start: 0.9327 (tm-30) cc_final: 0.8951 (tm-30) REVERT: KA 103 LYS cc_start: 0.9203 (mtpp) cc_final: 0.8802 (mtmm) REVERT: KA 106 GLU cc_start: 0.9542 (tp30) cc_final: 0.9242 (tp30) REVERT: KA 117 LYS cc_start: 0.9791 (mttt) cc_final: 0.9382 (mmmm) REVERT: KA 120 GLU cc_start: 0.9578 (mt-10) cc_final: 0.9069 (mt-10) REVERT: KA 124 GLU cc_start: 0.9402 (tm-30) cc_final: 0.9046 (tm-30) REVERT: U 6 GLU cc_start: 0.9426 (tp30) cc_final: 0.9122 (mm-30) REVERT: U 10 GLU cc_start: 0.9665 (mm-30) cc_final: 0.9319 (mm-30) REVERT: U 20 GLU cc_start: 0.9306 (tm-30) cc_final: 0.8979 (tm-30) REVERT: U 24 GLU cc_start: 0.9092 (tm-30) cc_final: 0.8698 (tm-30) REVERT: LA 106 GLU cc_start: 0.9610 (tp30) cc_final: 0.9384 (tp30) REVERT: LA 124 GLU cc_start: 0.9369 (mm-30) cc_final: 0.9070 (mm-30) REVERT: V 6 GLU cc_start: 0.9353 (tp30) cc_final: 0.8809 (tp30) REVERT: V 10 GLU cc_start: 0.9634 (mm-30) cc_final: 0.9355 (mm-30) REVERT: V 20 GLU cc_start: 0.9398 (tm-30) cc_final: 0.9163 (tm-30) REVERT: V 27 LYS cc_start: 0.9280 (tttt) cc_final: 0.9049 (ttmt) REVERT: MA 106 GLU cc_start: 0.9473 (mm-30) cc_final: 0.9237 (tp30) REVERT: MA 120 GLU cc_start: 0.9521 (mt-10) cc_final: 0.9033 (mt-10) REVERT: W 8 ASP cc_start: 0.9748 (m-30) cc_final: 0.9471 (m-30) REVERT: W 10 GLU cc_start: 0.9649 (mm-30) cc_final: 0.9382 (mm-30) REVERT: W 13 LYS cc_start: 0.9729 (mttt) cc_final: 0.9506 (mtpp) REVERT: W 24 GLU cc_start: 0.9069 (tm-30) cc_final: 0.8575 (tm-30) REVERT: NA 106 GLU cc_start: 0.9530 (tp30) cc_final: 0.9309 (tp30) REVERT: NA 117 LYS cc_start: 0.9794 (mttt) cc_final: 0.9578 (mmmm) REVERT: NA 120 GLU cc_start: 0.9638 (mt-10) cc_final: 0.9181 (mt-10) REVERT: NA 124 GLU cc_start: 0.9258 (tm-30) cc_final: 0.9043 (tm-30) REVERT: X 8 ASP cc_start: 0.9697 (m-30) cc_final: 0.9492 (m-30) REVERT: X 20 GLU cc_start: 0.9334 (tm-30) cc_final: 0.9131 (tm-30) REVERT: X 24 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8870 (tm-30) REVERT: OA 103 LYS cc_start: 0.8969 (mttt) cc_final: 0.8466 (mtmm) REVERT: OA 110 GLU cc_start: 0.9624 (tt0) cc_final: 0.9165 (tp30) REVERT: OA 117 LYS cc_start: 0.9664 (mmmm) cc_final: 0.9390 (mmmm) REVERT: OA 120 GLU cc_start: 0.9483 (mt-10) cc_final: 0.8911 (mt-10) REVERT: OA 125 ILE cc_start: 0.9692 (tp) cc_final: 0.9396 (pt) REVERT: Y 6 GLU cc_start: 0.9277 (tp30) cc_final: 0.8733 (tp30) REVERT: Y 8 ASP cc_start: 0.9621 (m-30) cc_final: 0.9405 (m-30) REVERT: Y 10 GLU cc_start: 0.9632 (mm-30) cc_final: 0.9225 (mm-30) REVERT: Y 13 LYS cc_start: 0.9698 (mttt) cc_final: 0.9480 (mtpp) REVERT: Y 20 GLU cc_start: 0.9376 (tm-30) cc_final: 0.9130 (tm-30) REVERT: Y 24 GLU cc_start: 0.9326 (tm-30) cc_final: 0.8956 (tm-30) REVERT: Y 27 LYS cc_start: 0.9143 (tttt) cc_final: 0.8863 (ptmm) REVERT: PA 120 GLU cc_start: 0.9520 (mt-10) cc_final: 0.9026 (mt-10) REVERT: PA 124 GLU cc_start: 0.8929 (pp20) cc_final: 0.8685 (pp20) REVERT: PA 125 ILE cc_start: 0.9621 (tp) cc_final: 0.9370 (pt) REVERT: Z 6 GLU cc_start: 0.9261 (tp30) cc_final: 0.8874 (tp30) REVERT: Z 8 ASP cc_start: 0.9718 (m-30) cc_final: 0.9488 (m-30) REVERT: Z 10 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9369 (mm-30) REVERT: QA 106 GLU cc_start: 0.9466 (tp30) cc_final: 0.9089 (tp30) REVERT: QA 110 GLU cc_start: 0.9590 (tt0) cc_final: 0.8892 (tp30) REVERT: QA 120 GLU cc_start: 0.9598 (mt-10) cc_final: 0.9201 (pt0) REVERT: QA 127 LYS cc_start: 0.9082 (tppt) cc_final: 0.8791 (tppt) REVERT: a 6 GLU cc_start: 0.9353 (tp30) cc_final: 0.8556 (tp30) REVERT: a 8 ASP cc_start: 0.9604 (m-30) cc_final: 0.9388 (m-30) REVERT: a 10 GLU cc_start: 0.9592 (mm-30) cc_final: 0.8999 (mm-30) REVERT: a 20 GLU cc_start: 0.9286 (tm-30) cc_final: 0.9007 (tm-30) REVERT: a 24 GLU cc_start: 0.9104 (tm-30) cc_final: 0.8826 (tm-30) REVERT: a 27 LYS cc_start: 0.9172 (tttt) cc_final: 0.8782 (ptmm) REVERT: RA 106 GLU cc_start: 0.9505 (tp30) cc_final: 0.9299 (tp30) REVERT: RA 110 GLU cc_start: 0.9368 (tp30) cc_final: 0.9121 (tp30) REVERT: RA 117 LYS cc_start: 0.9778 (mttt) cc_final: 0.9439 (mmmm) REVERT: RA 120 GLU cc_start: 0.9597 (mt-10) cc_final: 0.9138 (mt-10) REVERT: b 6 GLU cc_start: 0.9347 (tp30) cc_final: 0.8982 (mm-30) REVERT: b 8 ASP cc_start: 0.9744 (m-30) cc_final: 0.9510 (m-30) REVERT: b 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9225 (mm-30) REVERT: b 13 LYS cc_start: 0.9747 (mtpp) cc_final: 0.9404 (mtpp) REVERT: SA 120 GLU cc_start: 0.9053 (tp30) cc_final: 0.8783 (tp30) REVERT: c 1 GLN cc_start: 0.8638 (pm20) cc_final: 0.7905 (pm20) REVERT: c 6 GLU cc_start: 0.9273 (tp30) cc_final: 0.8735 (tp30) REVERT: c 8 ASP cc_start: 0.9651 (m-30) cc_final: 0.9418 (m-30) REVERT: c 10 GLU cc_start: 0.9571 (mm-30) cc_final: 0.9298 (mm-30) REVERT: c 24 GLU cc_start: 0.9205 (tm-30) cc_final: 0.8633 (tm-30) REVERT: c 27 LYS cc_start: 0.9133 (tttt) cc_final: 0.8793 (ptmm) REVERT: TA 106 GLU cc_start: 0.9589 (tp30) cc_final: 0.9336 (tp30) REVERT: TA 110 GLU cc_start: 0.9463 (tt0) cc_final: 0.8966 (tp30) REVERT: TA 124 GLU cc_start: 0.9408 (tm-30) cc_final: 0.9207 (tm-30) REVERT: TA 125 ILE cc_start: 0.9600 (mm) cc_final: 0.9395 (mm) REVERT: d 6 GLU cc_start: 0.9272 (tp30) cc_final: 0.8592 (tp30) REVERT: d 8 ASP cc_start: 0.9689 (m-30) cc_final: 0.9463 (m-30) REVERT: d 13 LYS cc_start: 0.9727 (mttt) cc_final: 0.9448 (mtmm) REVERT: d 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.9018 (tm-30) REVERT: d 24 GLU cc_start: 0.9640 (tp30) cc_final: 0.8889 (tm-30) REVERT: UA 106 GLU cc_start: 0.9468 (tp30) cc_final: 0.9218 (tp30) REVERT: UA 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.9100 (pt0) REVERT: UA 124 GLU cc_start: 0.9102 (pp20) cc_final: 0.8646 (pp20) REVERT: UA 125 ILE cc_start: 0.9621 (tp) cc_final: 0.9273 (pt) REVERT: e 6 GLU cc_start: 0.9443 (tp30) cc_final: 0.8564 (tp30) REVERT: e 10 GLU cc_start: 0.9629 (mm-30) cc_final: 0.9084 (mm-30) REVERT: e 13 LYS cc_start: 0.9756 (mttt) cc_final: 0.9471 (mtpp) REVERT: VA 110 GLU cc_start: 0.9606 (tp30) cc_final: 0.9216 (tp30) REVERT: VA 120 GLU cc_start: 0.9648 (mt-10) cc_final: 0.9072 (mt-10) REVERT: VA 124 GLU cc_start: 0.8496 (pp20) cc_final: 0.8188 (pp20) REVERT: VA 125 ILE cc_start: 0.9406 (mm) cc_final: 0.9120 (mm) REVERT: VA 127 LYS cc_start: 0.9462 (tppp) cc_final: 0.9189 (tppp) REVERT: f 10 GLU cc_start: 0.9653 (mm-30) cc_final: 0.9395 (mm-30) REVERT: f 20 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9093 (tm-30) REVERT: WA 110 GLU cc_start: 0.9565 (mt-10) cc_final: 0.9292 (tp30) REVERT: WA 120 GLU cc_start: 0.9609 (mt-10) cc_final: 0.8952 (mt-10) REVERT: WA 124 GLU cc_start: 0.9416 (mm-30) cc_final: 0.9173 (mm-30) REVERT: WA 127 LYS cc_start: 0.9473 (tppp) cc_final: 0.9268 (tppp) REVERT: g 6 GLU cc_start: 0.9570 (mm-30) cc_final: 0.8963 (mm-30) REVERT: g 8 ASP cc_start: 0.9697 (m-30) cc_final: 0.9470 (m-30) REVERT: XA 120 GLU cc_start: 0.9643 (mt-10) cc_final: 0.9165 (mt-10) REVERT: h 8 ASP cc_start: 0.9737 (m-30) cc_final: 0.9497 (m-30) REVERT: h 10 GLU cc_start: 0.9605 (mm-30) cc_final: 0.9384 (mm-30) REVERT: h 13 LYS cc_start: 0.9712 (mttt) cc_final: 0.9400 (mtpp) REVERT: h 24 GLU cc_start: 0.9195 (tm-30) cc_final: 0.8792 (tm-30) REVERT: h 27 LYS cc_start: 0.9230 (tttt) cc_final: 0.8953 (ptmm) REVERT: YA 103 LYS cc_start: 0.8953 (mttt) cc_final: 0.8722 (mtpp) REVERT: YA 110 GLU cc_start: 0.9652 (tt0) cc_final: 0.9045 (tp30) REVERT: YA 117 LYS cc_start: 0.9581 (mmmm) cc_final: 0.9325 (mmmm) REVERT: YA 124 GLU cc_start: 0.8792 (pp20) cc_final: 0.8354 (pp20) REVERT: YA 125 ILE cc_start: 0.9512 (mm) cc_final: 0.9231 (mm) REVERT: i 10 GLU cc_start: 0.9730 (mm-30) cc_final: 0.9410 (mm-30) REVERT: i 27 LYS cc_start: 0.9326 (tttt) cc_final: 0.9023 (ptmm) REVERT: ZA 120 GLU cc_start: 0.9652 (mt-10) cc_final: 0.8845 (tp30) REVERT: ZA 124 GLU cc_start: 0.9541 (mm-30) cc_final: 0.8353 (mm-30) REVERT: j 6 GLU cc_start: 0.9091 (tp30) cc_final: 0.8453 (tp30) REVERT: j 8 ASP cc_start: 0.9662 (m-30) cc_final: 0.9446 (m-30) REVERT: j 10 GLU cc_start: 0.9603 (mm-30) cc_final: 0.9169 (mm-30) REVERT: j 20 GLU cc_start: 0.9331 (tm-30) cc_final: 0.9080 (tm-30) REVERT: j 24 GLU cc_start: 0.9230 (tm-30) cc_final: 0.8587 (tm-30) REVERT: j 27 LYS cc_start: 0.9261 (tttt) cc_final: 0.8997 (ptmm) REVERT: aA 117 LYS cc_start: 0.9721 (mmmm) cc_final: 0.9291 (mmmm) REVERT: aA 120 GLU cc_start: 0.9668 (mt-10) cc_final: 0.9135 (mt-10) REVERT: aA 124 GLU cc_start: 0.8632 (pp20) cc_final: 0.7977 (pp20) REVERT: aA 125 ILE cc_start: 0.9492 (mm) cc_final: 0.9232 (mm) REVERT: aA 127 LYS cc_start: 0.9085 (tppt) cc_final: 0.8664 (tppt) REVERT: k 6 GLU cc_start: 0.9338 (tp30) cc_final: 0.8665 (tp30) REVERT: k 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9287 (mm-30) REVERT: k 24 GLU cc_start: 0.9215 (tm-30) cc_final: 0.8788 (tm-30) REVERT: bA 106 GLU cc_start: 0.9598 (tp30) cc_final: 0.9246 (tp30) REVERT: bA 110 GLU cc_start: 0.9639 (tp30) cc_final: 0.9270 (tp30) REVERT: bA 120 GLU cc_start: 0.9590 (mt-10) cc_final: 0.8916 (mt-10) REVERT: bA 124 GLU cc_start: 0.8955 (pp20) cc_final: 0.8440 (pp20) REVERT: bA 125 ILE cc_start: 0.9603 (tp) cc_final: 0.9206 (pt) REVERT: bA 127 LYS cc_start: 0.9391 (tppp) cc_final: 0.9052 (tppt) REVERT: l 6 GLU cc_start: 0.9293 (tp30) cc_final: 0.8670 (tp30) REVERT: l 10 GLU cc_start: 0.9577 (mm-30) cc_final: 0.9147 (mm-30) REVERT: l 13 LYS cc_start: 0.9697 (mtpp) cc_final: 0.9471 (mtpp) REVERT: l 19 LEU cc_start: 0.9354 (mm) cc_final: 0.8997 (mm) REVERT: l 20 GLU cc_start: 0.9207 (tm-30) cc_final: 0.8979 (tm-30) REVERT: cA 106 GLU cc_start: 0.9612 (tp30) cc_final: 0.9350 (tp30) REVERT: cA 117 LYS cc_start: 0.9775 (mttt) cc_final: 0.9317 (mmmm) REVERT: cA 119 LEU cc_start: 0.9321 (mt) cc_final: 0.9086 (mt) REVERT: cA 120 GLU cc_start: 0.9604 (mt-10) cc_final: 0.9185 (pt0) REVERT: m 6 GLU cc_start: 0.9345 (tp30) cc_final: 0.8872 (tp30) REVERT: m 8 ASP cc_start: 0.9674 (m-30) cc_final: 0.9455 (m-30) REVERT: m 10 GLU cc_start: 0.9573 (mm-30) cc_final: 0.9307 (mm-30) REVERT: m 20 GLU cc_start: 0.9278 (tm-30) cc_final: 0.8853 (tm-30) REVERT: m 24 GLU cc_start: 0.9235 (tm-30) cc_final: 0.8746 (tm-30) REVERT: m 27 LYS cc_start: 0.9360 (tttt) cc_final: 0.9060 (ttpt) REVERT: dA 106 GLU cc_start: 0.9483 (tp30) cc_final: 0.9195 (tp30) REVERT: dA 110 GLU cc_start: 0.9599 (tt0) cc_final: 0.8826 (tp30) REVERT: dA 113 LYS cc_start: 0.9638 (mtpt) cc_final: 0.9436 (mtpp) REVERT: dA 120 GLU cc_start: 0.9325 (mt-10) cc_final: 0.8911 (mt-10) REVERT: dA 124 GLU cc_start: 0.8818 (pp20) cc_final: 0.8452 (pp20) REVERT: dA 125 ILE cc_start: 0.9488 (mm) cc_final: 0.9262 (mm) REVERT: n 6 GLU cc_start: 0.9228 (tp30) cc_final: 0.8520 (tp30) REVERT: n 8 ASP cc_start: 0.9678 (m-30) cc_final: 0.9473 (m-30) REVERT: n 10 GLU cc_start: 0.9627 (mm-30) cc_final: 0.9142 (mm-30) REVERT: n 20 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8974 (tm-30) REVERT: n 24 GLU cc_start: 0.9139 (tm-30) cc_final: 0.8829 (tm-30) REVERT: eA 110 GLU cc_start: 0.9676 (tt0) cc_final: 0.8958 (tp30) REVERT: eA 124 GLU cc_start: 0.9348 (tm-30) cc_final: 0.9123 (tm-30) REVERT: eA 125 ILE cc_start: 0.9655 (mm) cc_final: 0.9448 (mm) REVERT: eA 129 GLN cc_start: 0.9089 (tt0) cc_final: 0.8709 (tm-30) REVERT: o 6 GLU cc_start: 0.9308 (tp30) cc_final: 0.8891 (tp30) REVERT: o 8 ASP cc_start: 0.9688 (m-30) cc_final: 0.9433 (m-30) REVERT: o 10 GLU cc_start: 0.9589 (mm-30) cc_final: 0.9333 (mm-30) REVERT: o 13 LYS cc_start: 0.9736 (mttt) cc_final: 0.9488 (mtpp) REVERT: o 20 GLU cc_start: 0.9287 (tm-30) cc_final: 0.9054 (tm-30) REVERT: o 24 GLU cc_start: 0.9254 (tm-30) cc_final: 0.8716 (tm-30) REVERT: o 25 ILE cc_start: 0.9042 (mt) cc_final: 0.8674 (mt) REVERT: o 27 LYS cc_start: 0.9183 (tttt) cc_final: 0.8970 (ptmm) REVERT: fA 117 LYS cc_start: 0.9751 (mttt) cc_final: 0.9449 (mmmm) REVERT: fA 120 GLU cc_start: 0.9622 (mt-10) cc_final: 0.9019 (mt-10) REVERT: fA 124 GLU cc_start: 0.9537 (mm-30) cc_final: 0.9279 (mm-30) REVERT: p 6 GLU cc_start: 0.9321 (tp30) cc_final: 0.8656 (tp30) REVERT: p 10 GLU cc_start: 0.9644 (mm-30) cc_final: 0.9249 (mm-30) REVERT: p 24 GLU cc_start: 0.9251 (tm-30) cc_final: 0.9018 (tm-30) REVERT: p 27 LYS cc_start: 0.9387 (tttt) cc_final: 0.9102 (ptmm) REVERT: gA 110 GLU cc_start: 0.9543 (tt0) cc_final: 0.9130 (tp30) REVERT: gA 119 LEU cc_start: 0.9354 (mt) cc_final: 0.8978 (mt) REVERT: gA 120 GLU cc_start: 0.9668 (mt-10) cc_final: 0.9170 (mt-10) REVERT: gA 124 GLU cc_start: 0.8749 (pp20) cc_final: 0.8460 (pp20) REVERT: gA 125 ILE cc_start: 0.9495 (mm) cc_final: 0.9163 (mm) REVERT: gA 127 LYS cc_start: 0.9398 (tppp) cc_final: 0.9106 (tppp) REVERT: q 6 GLU cc_start: 0.9221 (tp30) cc_final: 0.8881 (tp30) REVERT: q 8 ASP cc_start: 0.9676 (m-30) cc_final: 0.9426 (m-30) REVERT: q 24 GLU cc_start: 0.9065 (tm-30) cc_final: 0.8750 (tm-30) REVERT: q 27 LYS cc_start: 0.9254 (tttt) cc_final: 0.8966 (ptmm) REVERT: hA 106 GLU cc_start: 0.9521 (tp30) cc_final: 0.9182 (tp30) REVERT: hA 110 GLU cc_start: 0.9606 (tt0) cc_final: 0.8958 (tp30) REVERT: hA 117 LYS cc_start: 0.9784 (mttt) cc_final: 0.9333 (mmmm) REVERT: hA 120 GLU cc_start: 0.9537 (mt-10) cc_final: 0.8954 (pt0) REVERT: hA 124 GLU cc_start: 0.8881 (pp20) cc_final: 0.8213 (pp20) REVERT: hA 125 ILE cc_start: 0.9409 (mm) cc_final: 0.9144 (mm) REVERT: hA 126 LEU cc_start: 0.9120 (mp) cc_final: 0.8912 (mp) REVERT: hA 129 GLN cc_start: 0.8792 (pp30) cc_final: 0.8519 (pp30) REVERT: r 6 GLU cc_start: 0.9220 (tp30) cc_final: 0.8561 (tp30) REVERT: r 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.9169 (mm-30) REVERT: r 13 LYS cc_start: 0.9600 (mttt) cc_final: 0.9328 (mtpp) REVERT: iA 106 GLU cc_start: 0.9500 (tp30) cc_final: 0.9227 (tp30) REVERT: iA 110 GLU cc_start: 0.9597 (tp30) cc_final: 0.9184 (tp30) REVERT: iA 117 LYS cc_start: 0.9730 (mmmm) cc_final: 0.9345 (mmmm) REVERT: iA 120 GLU cc_start: 0.9386 (mt-10) cc_final: 0.9152 (pt0) REVERT: iA 125 ILE cc_start: 0.9553 (mm) cc_final: 0.9231 (pt) REVERT: s 6 GLU cc_start: 0.9314 (tp30) cc_final: 0.8597 (tp30) REVERT: s 10 GLU cc_start: 0.9643 (mm-30) cc_final: 0.9233 (mm-30) REVERT: s 24 GLU cc_start: 0.9119 (tm-30) cc_final: 0.8469 (tm-30) REVERT: jA 106 GLU cc_start: 0.9480 (tp30) cc_final: 0.9205 (tp30) REVERT: jA 120 GLU cc_start: 0.9687 (mt-10) cc_final: 0.9258 (pt0) REVERT: jA 124 GLU cc_start: 0.8849 (pp20) cc_final: 0.8623 (pp20) REVERT: jA 125 ILE cc_start: 0.9508 (mm) cc_final: 0.9242 (mm) REVERT: t 6 GLU cc_start: 0.9246 (tp30) cc_final: 0.8652 (tp30) REVERT: t 10 GLU cc_start: 0.9561 (mm-30) cc_final: 0.9178 (mm-30) REVERT: t 20 GLU cc_start: 0.9301 (tm-30) cc_final: 0.9055 (tm-30) REVERT: t 25 ILE cc_start: 0.8882 (mt) cc_final: 0.8658 (mt) REVERT: kA 106 GLU cc_start: 0.9561 (tp30) cc_final: 0.9288 (tp30) REVERT: kA 117 LYS cc_start: 0.9782 (mmmm) cc_final: 0.9505 (mtpp) REVERT: kA 120 GLU cc_start: 0.9573 (mt-10) cc_final: 0.8983 (mt-10) REVERT: kA 124 GLU cc_start: 0.9472 (mm-30) cc_final: 0.9231 (mm-30) REVERT: u 6 GLU cc_start: 0.9218 (tp30) cc_final: 0.8406 (tp30) REVERT: u 8 ASP cc_start: 0.9650 (m-30) cc_final: 0.9413 (m-30) REVERT: u 10 GLU cc_start: 0.9571 (mm-30) cc_final: 0.9063 (mm-30) REVERT: u 15 TYR cc_start: 0.9501 (t80) cc_final: 0.9190 (t80) REVERT: u 19 LEU cc_start: 0.9357 (mm) cc_final: 0.9045 (mm) REVERT: u 20 GLU cc_start: 0.9214 (tm-30) cc_final: 0.8927 (tm-30) REVERT: lA 106 GLU cc_start: 0.9145 (pm20) cc_final: 0.8826 (pm20) REVERT: lA 110 GLU cc_start: 0.9587 (tt0) cc_final: 0.9043 (tp30) REVERT: lA 120 GLU cc_start: 0.9653 (mt-10) cc_final: 0.9027 (mt-10) REVERT: lA 127 LYS cc_start: 0.9417 (tppp) cc_final: 0.9194 (tppp) REVERT: v 6 GLU cc_start: 0.9323 (tp30) cc_final: 0.8594 (tp30) REVERT: v 10 GLU cc_start: 0.9682 (mm-30) cc_final: 0.9002 (mm-30) REVERT: v 13 LYS cc_start: 0.9777 (mttt) cc_final: 0.9507 (mtpp) REVERT: v 24 GLU cc_start: 0.9262 (tm-30) cc_final: 0.8914 (tm-30) REVERT: w 24 GLU cc_start: 0.9549 (tp30) cc_final: 0.9213 (tp30) REVERT: nA 110 GLU cc_start: 0.9581 (mt-10) cc_final: 0.9203 (tp30) REVERT: nA 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9419 (mmmm) REVERT: nA 120 GLU cc_start: 0.9590 (mt-10) cc_final: 0.9113 (mt-10) REVERT: nA 127 LYS cc_start: 0.9416 (tppp) cc_final: 0.9130 (mptt) REVERT: x 10 GLU cc_start: 0.9716 (mm-30) cc_final: 0.9410 (mm-30) REVERT: x 24 GLU cc_start: 0.9608 (tp30) cc_final: 0.8962 (tm-30) REVERT: oA 106 GLU cc_start: 0.9669 (tp30) cc_final: 0.9421 (tp30) REVERT: oA 110 GLU cc_start: 0.9516 (tt0) cc_final: 0.9152 (tp30) REVERT: y 8 ASP cc_start: 0.9724 (m-30) cc_final: 0.9480 (m-30) REVERT: y 10 GLU cc_start: 0.9710 (mm-30) cc_final: 0.9459 (mm-30) REVERT: y 13 LYS cc_start: 0.9680 (mttt) cc_final: 0.9448 (mtpp) REVERT: y 24 GLU cc_start: 0.9483 (tm-30) cc_final: 0.9099 (tm-30) REVERT: y 29 GLN cc_start: 0.8851 (mt0) cc_final: 0.8491 (tp-100) REVERT: pA 110 GLU cc_start: 0.9557 (tp30) cc_final: 0.9201 (tp30) REVERT: pA 117 LYS cc_start: 0.9781 (mttt) cc_final: 0.9450 (mmmm) REVERT: pA 120 GLU cc_start: 0.9688 (mt-10) cc_final: 0.9249 (pt0) REVERT: pA 127 LYS cc_start: 0.9419 (tppp) cc_final: 0.9143 (mptt) REVERT: z 6 GLU cc_start: 0.9580 (mm-30) cc_final: 0.8510 (mm-30) REVERT: z 10 GLU cc_start: 0.9679 (mm-30) cc_final: 0.9018 (mm-30) REVERT: z 24 GLU cc_start: 0.9289 (tm-30) cc_final: 0.9073 (tm-30) REVERT: qA 110 GLU cc_start: 0.9520 (tt0) cc_final: 0.8991 (tp30) REVERT: qA 120 GLU cc_start: 0.9421 (mt-10) cc_final: 0.8958 (tp30) REVERT: qA 124 GLU cc_start: 0.8913 (pm20) cc_final: 0.8700 (pm20) REVERT: 1 8 ASP cc_start: 0.9791 (m-30) cc_final: 0.9564 (m-30) REVERT: 1 10 GLU cc_start: 0.9593 (mm-30) cc_final: 0.9384 (mm-30) REVERT: 1 24 GLU cc_start: 0.9600 (tp30) cc_final: 0.8959 (tm-30) REVERT: 1 27 LYS cc_start: 0.9394 (tttt) cc_final: 0.8974 (ptmm) REVERT: rA 110 GLU cc_start: 0.9663 (tp30) cc_final: 0.9209 (tp30) REVERT: rA 120 GLU cc_start: 0.9646 (mt-10) cc_final: 0.9329 (mt-10) REVERT: rA 127 LYS cc_start: 0.9539 (tppp) cc_final: 0.9169 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1322 average time/residue: 0.3599 time to fit residues: 724.3959 Evaluate side-chains 1130 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1130 time to evaluate : 2.865 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 195 optimal weight: 0.7980 chunk 178 optimal weight: 8.9990 chunk 190 optimal weight: 7.9990 chunk 114 optimal weight: 1.9990 chunk 82 optimal weight: 7.9990 chunk 149 optimal weight: 0.9990 chunk 58 optimal weight: 2.9990 chunk 172 optimal weight: 7.9990 chunk 180 optimal weight: 3.9990 chunk 189 optimal weight: 6.9990 chunk 125 optimal weight: 3.9990 overall best weight: 2.1588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 9 101 GLN ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** JA 122 HIS PA 101 GLN cA 101 GLN Total number of N/Q/H flips: 4 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8633 moved from start: 0.5177 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.044 23956 Z= 0.191 Angle : 0.533 7.908 32118 Z= 0.297 Chirality : 0.034 0.148 3922 Planarity : 0.002 0.017 4028 Dihedral : 5.420 52.129 3180 Min Nonbonded Distance : 2.367 Molprobity Statistics. All-atom Clashscore : 9.46 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.35 % Favored : 99.65 % Rotamer: Outliers : 0.00 % Allowed : 0.72 % Favored : 99.28 % 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: 4.84 (0.13), residues: 2862 helix: 3.13 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.011 0.001 HISkA 122 TYR 0.032 0.001 TYR i 15 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1320 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1320 time to evaluate : 2.787 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.9274 (mm-30) REVERT: A 19 LEU cc_start: 0.9365 (mm) cc_final: 0.9007 (mm) REVERT: A 24 GLU cc_start: 0.9199 (tm-30) cc_final: 0.8798 (tm-30) REVERT: A 27 LYS cc_start: 0.9027 (tttt) cc_final: 0.8635 (ptmm) REVERT: 0 103 LYS cc_start: 0.9117 (mttt) cc_final: 0.8774 (mtpp) REVERT: 0 120 GLU cc_start: 0.9584 (mt-10) cc_final: 0.9022 (mt-10) REVERT: 0 124 GLU cc_start: 0.8673 (pp20) cc_final: 0.8237 (pp20) REVERT: 0 125 ILE cc_start: 0.9484 (mm) cc_final: 0.9253 (mm) REVERT: B 6 GLU cc_start: 0.9322 (tp30) cc_final: 0.8620 (tp30) REVERT: B 10 GLU cc_start: 0.9624 (mm-30) cc_final: 0.9238 (mm-30) REVERT: B 20 GLU cc_start: 0.9424 (tm-30) cc_final: 0.9100 (tm-30) REVERT: B 24 GLU cc_start: 0.9132 (tm-30) cc_final: 0.8571 (tm-30) REVERT: B 27 LYS cc_start: 0.9163 (tttt) cc_final: 0.8829 (ptmm) REVERT: 2 110 GLU cc_start: 0.9660 (tt0) cc_final: 0.8916 (tp30) REVERT: 2 117 LYS cc_start: 0.9765 (mttt) cc_final: 0.9379 (mmmm) REVERT: 2 120 GLU cc_start: 0.9604 (mt-10) cc_final: 0.9067 (mt-10) REVERT: C 6 GLU cc_start: 0.9277 (tp30) cc_final: 0.8473 (tp30) REVERT: C 10 GLU cc_start: 0.9632 (mm-30) cc_final: 0.9004 (mm-30) REVERT: C 24 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8706 (tm-30) REVERT: 3 117 LYS cc_start: 0.9761 (mttm) cc_final: 0.9405 (mmmm) REVERT: 3 120 GLU cc_start: 0.9506 (mt-10) cc_final: 0.9093 (pt0) REVERT: 3 125 ILE cc_start: 0.9595 (tp) cc_final: 0.9361 (pt) REVERT: D 6 GLU cc_start: 0.9143 (tp30) cc_final: 0.8777 (tp30) REVERT: D 20 GLU cc_start: 0.9418 (tm-30) cc_final: 0.9208 (tm-30) REVERT: D 24 GLU cc_start: 0.9314 (tm-30) cc_final: 0.8840 (tm-30) REVERT: D 27 LYS cc_start: 0.9102 (tttt) cc_final: 0.8824 (ptmm) REVERT: 4 110 GLU cc_start: 0.9571 (tt0) cc_final: 0.9048 (tp30) REVERT: 4 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.9184 (mt-10) REVERT: 4 124 GLU cc_start: 0.8772 (pp20) cc_final: 0.8273 (pp20) REVERT: 4 125 ILE cc_start: 0.9499 (mm) cc_final: 0.9078 (mm) REVERT: E 15 TYR cc_start: 0.9431 (t80) cc_final: 0.9229 (t80) REVERT: E 24 GLU cc_start: 0.9236 (tm-30) cc_final: 0.8749 (tm-30) REVERT: E 27 LYS cc_start: 0.9196 (tttt) cc_final: 0.8894 (ptmm) REVERT: 5 125 ILE cc_start: 0.9460 (mm) cc_final: 0.9109 (pt) REVERT: F 6 GLU cc_start: 0.9265 (tp30) cc_final: 0.8529 (tp30) REVERT: F 8 ASP cc_start: 0.9728 (m-30) cc_final: 0.9523 (m-30) REVERT: F 10 GLU cc_start: 0.9579 (mm-30) cc_final: 0.9179 (mm-30) REVERT: 6 106 GLU cc_start: 0.9420 (tp30) cc_final: 0.9140 (tp30) REVERT: 6 110 GLU cc_start: 0.9566 (mt-10) cc_final: 0.9332 (tp30) REVERT: 6 117 LYS cc_start: 0.9748 (mttt) cc_final: 0.9500 (mmmm) REVERT: 6 120 GLU cc_start: 0.9541 (mt-10) cc_final: 0.9230 (pt0) REVERT: 6 127 LYS cc_start: 0.9034 (tppt) cc_final: 0.8788 (tppt) REVERT: G 6 GLU cc_start: 0.9296 (tp30) cc_final: 0.8824 (tp30) REVERT: G 8 ASP cc_start: 0.9544 (m-30) cc_final: 0.9329 (m-30) REVERT: G 10 GLU cc_start: 0.9661 (mm-30) cc_final: 0.9296 (mm-30) REVERT: G 13 LYS cc_start: 0.9700 (mttt) cc_final: 0.9372 (mtpp) REVERT: G 24 GLU cc_start: 0.9007 (tm-30) cc_final: 0.8692 (tm-30) REVERT: 7 106 GLU cc_start: 0.9531 (mm-30) cc_final: 0.9247 (tp30) REVERT: 7 110 GLU cc_start: 0.9408 (tp30) cc_final: 0.9097 (tp30) REVERT: 7 125 ILE cc_start: 0.9414 (mm) cc_final: 0.9029 (pt) REVERT: H 8 ASP cc_start: 0.9776 (m-30) cc_final: 0.9540 (m-30) REVERT: H 10 GLU cc_start: 0.9614 (mm-30) cc_final: 0.8972 (mm-30) REVERT: H 13 LYS cc_start: 0.9742 (mttt) cc_final: 0.9333 (mtmm) REVERT: 8 117 LYS cc_start: 0.9788 (mmmm) cc_final: 0.9407 (mmmm) REVERT: 8 120 GLU cc_start: 0.9643 (mt-10) cc_final: 0.9118 (pt0) REVERT: 8 124 GLU cc_start: 0.8662 (pp20) cc_final: 0.8008 (pp20) REVERT: 8 125 ILE cc_start: 0.9481 (mm) cc_final: 0.9244 (mm) REVERT: I 6 GLU cc_start: 0.9365 (tp30) cc_final: 0.8720 (tp30) REVERT: I 8 ASP cc_start: 0.9645 (m-30) cc_final: 0.9435 (m-30) REVERT: I 10 GLU cc_start: 0.9640 (mm-30) cc_final: 0.9219 (mm-30) REVERT: I 13 LYS cc_start: 0.9743 (mttt) cc_final: 0.9468 (mtpp) REVERT: I 20 GLU cc_start: 0.9261 (tm-30) cc_final: 0.8909 (tm-30) REVERT: 9 110 GLU cc_start: 0.9601 (tt0) cc_final: 0.8952 (tp30) REVERT: 9 117 LYS cc_start: 0.9721 (mttt) cc_final: 0.9441 (mmmm) REVERT: 9 120 GLU cc_start: 0.9529 (mt-10) cc_final: 0.9048 (mt-10) REVERT: 9 125 ILE cc_start: 0.9343 (mm) cc_final: 0.9056 (mm) REVERT: J 6 GLU cc_start: 0.9104 (tp30) cc_final: 0.8764 (tp30) REVERT: J 20 GLU cc_start: 0.9290 (tm-30) cc_final: 0.8930 (tm-30) REVERT: AA 120 GLU cc_start: 0.9498 (mt-10) cc_final: 0.9104 (pt0) REVERT: AA 125 ILE cc_start: 0.9542 (mm) cc_final: 0.9288 (mm) REVERT: AA 127 LYS cc_start: 0.9394 (tppp) cc_final: 0.9153 (tppp) REVERT: K 6 GLU cc_start: 0.9284 (tp30) cc_final: 0.8530 (tp30) REVERT: K 8 ASP cc_start: 0.9728 (m-30) cc_final: 0.9497 (m-30) REVERT: K 10 GLU cc_start: 0.9615 (mm-30) cc_final: 0.9160 (mm-30) REVERT: K 13 LYS cc_start: 0.9725 (mtpp) cc_final: 0.9499 (mtpp) REVERT: K 19 LEU cc_start: 0.9328 (mm) cc_final: 0.9124 (mm) REVERT: K 20 GLU cc_start: 0.9345 (tm-30) cc_final: 0.8904 (tm-30) REVERT: K 27 LYS cc_start: 0.9168 (tttt) cc_final: 0.8828 (ptmm) REVERT: BA 110 GLU cc_start: 0.9472 (tp30) cc_final: 0.9076 (tp30) REVERT: BA 117 LYS cc_start: 0.9766 (mmmm) cc_final: 0.9557 (mmmm) REVERT: BA 120 GLU cc_start: 0.9601 (mt-10) cc_final: 0.9130 (mt-10) REVERT: BA 124 GLU cc_start: 0.8776 (pp20) cc_final: 0.8386 (pp20) REVERT: BA 125 ILE cc_start: 0.9429 (mm) cc_final: 0.9220 (mm) REVERT: L 6 GLU cc_start: 0.9291 (tp30) cc_final: 0.8642 (tp30) REVERT: L 10 GLU cc_start: 0.9581 (mm-30) cc_final: 0.9195 (mm-30) REVERT: L 20 GLU cc_start: 0.9151 (tm-30) cc_final: 0.8924 (tm-30) REVERT: CA 117 LYS cc_start: 0.9715 (mtpt) cc_final: 0.9478 (mmmm) REVERT: CA 120 GLU cc_start: 0.9590 (mt-10) cc_final: 0.9040 (mt-10) REVERT: CA 125 ILE cc_start: 0.9606 (tp) cc_final: 0.9287 (pt) REVERT: M 6 GLU cc_start: 0.9194 (tp30) cc_final: 0.8771 (tp30) REVERT: M 10 GLU cc_start: 0.9577 (mm-30) cc_final: 0.9290 (mm-30) REVERT: M 13 LYS cc_start: 0.9719 (mttt) cc_final: 0.9415 (mtpp) REVERT: M 15 TYR cc_start: 0.9396 (t80) cc_final: 0.8920 (t80) REVERT: M 24 GLU cc_start: 0.9352 (tm-30) cc_final: 0.8728 (tm-30) REVERT: M 27 LYS cc_start: 0.9172 (tttt) cc_final: 0.8950 (ptmm) REVERT: DA 117 LYS cc_start: 0.9763 (mmmm) cc_final: 0.9532 (mmmm) REVERT: DA 120 GLU cc_start: 0.9503 (mt-10) cc_final: 0.9044 (pt0) REVERT: DA 127 LYS cc_start: 0.9484 (tppp) cc_final: 0.9211 (tppp) REVERT: N 6 GLU cc_start: 0.9371 (tp30) cc_final: 0.8699 (tp30) REVERT: N 8 ASP cc_start: 0.9709 (m-30) cc_final: 0.9509 (m-30) REVERT: N 10 GLU cc_start: 0.9562 (mm-30) cc_final: 0.9042 (mm-30) REVERT: N 24 GLU cc_start: 0.9195 (tm-30) cc_final: 0.8775 (tm-30) REVERT: N 27 LYS cc_start: 0.9257 (tttt) cc_final: 0.8932 (ptmm) REVERT: EA 110 GLU cc_start: 0.9649 (tt0) cc_final: 0.8981 (tp30) REVERT: EA 113 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9192 (mtpp) REVERT: EA 117 LYS cc_start: 0.9720 (mttt) cc_final: 0.9440 (mmmm) REVERT: EA 120 GLU cc_start: 0.9576 (mt-10) cc_final: 0.9246 (mt-10) REVERT: EA 125 ILE cc_start: 0.9545 (mm) cc_final: 0.9189 (pt) REVERT: O 6 GLU cc_start: 0.9337 (tp30) cc_final: 0.8625 (tp30) REVERT: O 10 GLU cc_start: 0.9622 (mm-30) cc_final: 0.9174 (mm-30) REVERT: O 13 LYS cc_start: 0.9667 (mttt) cc_final: 0.9459 (mtpt) REVERT: O 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.9120 (tm-30) REVERT: O 24 GLU cc_start: 0.9290 (tm-30) cc_final: 0.8826 (tm-30) REVERT: O 25 ILE cc_start: 0.9110 (mt) cc_final: 0.8836 (mt) REVERT: O 27 LYS cc_start: 0.9119 (tttt) cc_final: 0.8901 (ptmm) REVERT: FA 106 GLU cc_start: 0.9429 (mm-30) cc_final: 0.9155 (tp30) REVERT: FA 117 LYS cc_start: 0.9642 (mmmm) cc_final: 0.9351 (mmmm) REVERT: FA 120 GLU cc_start: 0.9531 (mt-10) cc_final: 0.9141 (mt-10) REVERT: FA 124 GLU cc_start: 0.8779 (pp20) cc_final: 0.8284 (pp20) REVERT: FA 125 ILE cc_start: 0.9398 (pt) cc_final: 0.9071 (mm) REVERT: P 6 GLU cc_start: 0.9594 (mm-30) cc_final: 0.9115 (mm-30) REVERT: P 10 GLU cc_start: 0.9539 (mm-30) cc_final: 0.9259 (mm-30) REVERT: P 24 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8883 (tm-30) REVERT: P 27 LYS cc_start: 0.9164 (tttt) cc_final: 0.8908 (ptmm) REVERT: GA 106 GLU cc_start: 0.9177 (tm-30) cc_final: 0.8868 (tm-30) REVERT: GA 124 GLU cc_start: 0.8469 (pp20) cc_final: 0.8258 (pp20) REVERT: GA 125 ILE cc_start: 0.9515 (mm) cc_final: 0.9247 (mm) REVERT: Q 6 GLU cc_start: 0.9253 (tp30) cc_final: 0.8496 (tp30) REVERT: Q 8 ASP cc_start: 0.9667 (m-30) cc_final: 0.9445 (m-30) REVERT: Q 10 GLU cc_start: 0.9560 (mm-30) cc_final: 0.8772 (mm-30) REVERT: Q 13 LYS cc_start: 0.9727 (mttt) cc_final: 0.9409 (mtmm) REVERT: Q 20 GLU cc_start: 0.9316 (tm-30) cc_final: 0.9002 (tm-30) REVERT: Q 24 GLU cc_start: 0.9239 (tm-30) cc_final: 0.8940 (tm-30) REVERT: Q 27 LYS cc_start: 0.9186 (tttt) cc_final: 0.8849 (ptmm) REVERT: HA 106 GLU cc_start: 0.9303 (tm-30) cc_final: 0.9080 (tm-30) REVERT: HA 120 GLU cc_start: 0.9616 (mt-10) cc_final: 0.9177 (pt0) REVERT: R 6 GLU cc_start: 0.9438 (tp30) cc_final: 0.9231 (mm-30) REVERT: R 10 GLU cc_start: 0.9652 (mm-30) cc_final: 0.9291 (mm-30) REVERT: R 20 GLU cc_start: 0.9295 (tm-30) cc_final: 0.8992 (tm-30) REVERT: R 24 GLU cc_start: 0.9296 (tm-30) cc_final: 0.8770 (tm-30) REVERT: R 27 LYS cc_start: 0.9078 (tttt) cc_final: 0.8869 (ptmm) REVERT: IA 117 LYS cc_start: 0.9778 (mttt) cc_final: 0.9337 (mmmm) REVERT: IA 120 GLU cc_start: 0.9677 (mt-10) cc_final: 0.9102 (pt0) REVERT: IA 124 GLU cc_start: 0.8921 (pp20) cc_final: 0.8614 (pp20) REVERT: S 6 GLU cc_start: 0.9281 (tp30) cc_final: 0.8994 (mm-30) REVERT: S 8 ASP cc_start: 0.9701 (m-30) cc_final: 0.9441 (m-30) REVERT: S 10 GLU cc_start: 0.9630 (mm-30) cc_final: 0.9072 (mm-30) REVERT: S 13 LYS cc_start: 0.9741 (mttt) cc_final: 0.9497 (mtpp) REVERT: S 20 GLU cc_start: 0.9193 (tm-30) cc_final: 0.8833 (tm-30) REVERT: S 29 GLN cc_start: 0.8767 (mt0) cc_final: 0.8385 (tp-100) REVERT: JA 110 GLU cc_start: 0.9608 (tt0) cc_final: 0.9019 (tp30) REVERT: JA 117 LYS cc_start: 0.9731 (mmmm) cc_final: 0.9437 (mmmm) REVERT: JA 120 GLU cc_start: 0.9561 (mt-10) cc_final: 0.9102 (pt0) REVERT: JA 124 GLU cc_start: 0.8920 (pp20) cc_final: 0.8243 (pp20) REVERT: JA 125 ILE cc_start: 0.9589 (mm) cc_final: 0.9311 (mm) REVERT: T 6 GLU cc_start: 0.9207 (tp30) cc_final: 0.8455 (tp30) REVERT: T 8 ASP cc_start: 0.9713 (m-30) cc_final: 0.9484 (m-30) REVERT: T 10 GLU cc_start: 0.9605 (mm-30) cc_final: 0.9110 (mm-30) REVERT: T 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.8970 (tm-30) REVERT: T 25 ILE cc_start: 0.8771 (mt) cc_final: 0.8566 (mt) REVERT: KA 103 LYS cc_start: 0.9191 (mtpp) cc_final: 0.8821 (mtmm) REVERT: KA 106 GLU cc_start: 0.9538 (tp30) cc_final: 0.9232 (tp30) REVERT: KA 117 LYS cc_start: 0.9784 (mttt) cc_final: 0.9377 (mmmm) REVERT: KA 120 GLU cc_start: 0.9576 (mt-10) cc_final: 0.9068 (mt-10) REVERT: KA 124 GLU cc_start: 0.9402 (tm-30) cc_final: 0.8863 (tm-30) REVERT: U 6 GLU cc_start: 0.9421 (tp30) cc_final: 0.9136 (mm-30) REVERT: U 10 GLU cc_start: 0.9657 (mm-30) cc_final: 0.9310 (mm-30) REVERT: U 20 GLU cc_start: 0.9299 (tm-30) cc_final: 0.8952 (tm-30) REVERT: U 24 GLU cc_start: 0.9081 (tm-30) cc_final: 0.8646 (tm-30) REVERT: U 25 ILE cc_start: 0.9019 (mt) cc_final: 0.8791 (mt) REVERT: LA 106 GLU cc_start: 0.9610 (tp30) cc_final: 0.9381 (tp30) REVERT: LA 124 GLU cc_start: 0.9372 (mm-30) cc_final: 0.9033 (mm-30) REVERT: V 6 GLU cc_start: 0.9357 (tp30) cc_final: 0.8797 (tp30) REVERT: V 8 ASP cc_start: 0.9504 (m-30) cc_final: 0.9262 (m-30) REVERT: V 10 GLU cc_start: 0.9590 (mm-30) cc_final: 0.9211 (mm-30) REVERT: V 20 GLU cc_start: 0.9389 (tm-30) cc_final: 0.9137 (tm-30) REVERT: V 27 LYS cc_start: 0.9221 (tttt) cc_final: 0.8967 (ttmt) REVERT: MA 106 GLU cc_start: 0.9408 (mm-30) cc_final: 0.9177 (tp30) REVERT: MA 120 GLU cc_start: 0.9530 (mt-10) cc_final: 0.9040 (mt-10) REVERT: MA 125 ILE cc_start: 0.9515 (tp) cc_final: 0.9300 (pt) REVERT: W 8 ASP cc_start: 0.9706 (m-30) cc_final: 0.9483 (m-30) REVERT: W 13 LYS cc_start: 0.9720 (mttt) cc_final: 0.9483 (mtpp) REVERT: W 15 TYR cc_start: 0.9478 (t80) cc_final: 0.9259 (t80) REVERT: NA 106 GLU cc_start: 0.9528 (tp30) cc_final: 0.9281 (tp30) REVERT: NA 117 LYS cc_start: 0.9796 (mttt) cc_final: 0.9575 (mmmm) REVERT: NA 120 GLU cc_start: 0.9614 (mt-10) cc_final: 0.9139 (mt-10) REVERT: X 24 GLU cc_start: 0.9343 (tm-30) cc_final: 0.8861 (tm-30) REVERT: OA 103 LYS cc_start: 0.8944 (mttt) cc_final: 0.8444 (mtmm) REVERT: OA 110 GLU cc_start: 0.9619 (tt0) cc_final: 0.9165 (tp30) REVERT: OA 117 LYS cc_start: 0.9666 (mmmm) cc_final: 0.9366 (mmmm) REVERT: OA 120 GLU cc_start: 0.9457 (mt-10) cc_final: 0.8854 (mt-10) REVERT: OA 124 GLU cc_start: 0.9086 (pp20) cc_final: 0.8576 (pp20) REVERT: OA 125 ILE cc_start: 0.9698 (tp) cc_final: 0.9353 (pt) REVERT: OA 127 LYS cc_start: 0.9208 (tppt) cc_final: 0.8937 (tppt) REVERT: Y 6 GLU cc_start: 0.9260 (tp30) cc_final: 0.8691 (tp30) REVERT: Y 8 ASP cc_start: 0.9604 (m-30) cc_final: 0.9386 (m-30) REVERT: Y 10 GLU cc_start: 0.9618 (mm-30) cc_final: 0.9223 (mm-30) REVERT: Y 13 LYS cc_start: 0.9696 (mttt) cc_final: 0.9481 (mtpp) REVERT: Y 20 GLU cc_start: 0.9362 (tm-30) cc_final: 0.9139 (tm-30) REVERT: Y 24 GLU cc_start: 0.9290 (tm-30) cc_final: 0.8985 (tm-30) REVERT: Y 27 LYS cc_start: 0.9119 (tttt) cc_final: 0.8864 (ptmm) REVERT: PA 120 GLU cc_start: 0.9494 (mt-10) cc_final: 0.9024 (mt-10) REVERT: PA 124 GLU cc_start: 0.8941 (pp20) cc_final: 0.8694 (pp20) REVERT: PA 125 ILE cc_start: 0.9612 (tp) cc_final: 0.9366 (pt) REVERT: Z 6 GLU cc_start: 0.9243 (tp30) cc_final: 0.8812 (tp30) REVERT: Z 10 GLU cc_start: 0.9635 (mm-30) cc_final: 0.9348 (mm-30) REVERT: Z 13 LYS cc_start: 0.9712 (mtpp) cc_final: 0.9501 (mtpp) REVERT: Z 20 GLU cc_start: 0.9290 (tm-30) cc_final: 0.9047 (tm-30) REVERT: Z 24 GLU cc_start: 0.9058 (tm-30) cc_final: 0.8770 (tm-30) REVERT: QA 106 GLU cc_start: 0.9456 (tp30) cc_final: 0.9104 (tp30) REVERT: QA 110 GLU cc_start: 0.9575 (tt0) cc_final: 0.8879 (tp30) REVERT: QA 120 GLU cc_start: 0.9599 (mt-10) cc_final: 0.9181 (mt-10) REVERT: QA 127 LYS cc_start: 0.9088 (tppt) cc_final: 0.8806 (tppt) REVERT: a 6 GLU cc_start: 0.9333 (tp30) cc_final: 0.8514 (tp30) REVERT: a 8 ASP cc_start: 0.9613 (m-30) cc_final: 0.9411 (m-30) REVERT: a 10 GLU cc_start: 0.9588 (mm-30) cc_final: 0.8972 (mm-30) REVERT: a 20 GLU cc_start: 0.9329 (tm-30) cc_final: 0.9061 (tm-30) REVERT: a 24 GLU cc_start: 0.8986 (tm-30) cc_final: 0.8734 (tm-30) REVERT: a 27 LYS cc_start: 0.9119 (tttt) cc_final: 0.8729 (ptmm) REVERT: RA 110 GLU cc_start: 0.9380 (tp30) cc_final: 0.9110 (tp30) REVERT: RA 117 LYS cc_start: 0.9779 (mttt) cc_final: 0.9432 (mmmm) REVERT: RA 120 GLU cc_start: 0.9578 (mt-10) cc_final: 0.9106 (mt-10) REVERT: b 6 GLU cc_start: 0.9335 (tp30) cc_final: 0.9017 (mm-30) REVERT: b 8 ASP cc_start: 0.9712 (m-30) cc_final: 0.9494 (m-30) REVERT: b 10 GLU cc_start: 0.9656 (mm-30) cc_final: 0.9238 (mm-30) REVERT: b 13 LYS cc_start: 0.9740 (mtpp) cc_final: 0.9399 (mtpp) REVERT: SA 120 GLU cc_start: 0.9065 (tp30) cc_final: 0.8634 (tp30) REVERT: SA 124 GLU cc_start: 0.9182 (mm-30) cc_final: 0.8941 (mm-30) REVERT: c 1 GLN cc_start: 0.8665 (pm20) cc_final: 0.7822 (pm20) REVERT: c 6 GLU cc_start: 0.9222 (tp30) cc_final: 0.8486 (tp30) REVERT: c 8 ASP cc_start: 0.9651 (m-30) cc_final: 0.9437 (m-30) REVERT: c 10 GLU cc_start: 0.9573 (mm-30) cc_final: 0.9126 (mm-30) REVERT: c 24 GLU cc_start: 0.9236 (tm-30) cc_final: 0.8679 (tm-30) REVERT: c 27 LYS cc_start: 0.9136 (tttt) cc_final: 0.8800 (ptmm) REVERT: TA 106 GLU cc_start: 0.9581 (tp30) cc_final: 0.9330 (tp30) REVERT: TA 110 GLU cc_start: 0.9431 (tt0) cc_final: 0.8941 (tp30) REVERT: TA 124 GLU cc_start: 0.9416 (tm-30) cc_final: 0.9205 (tm-30) REVERT: TA 125 ILE cc_start: 0.9601 (mm) cc_final: 0.9395 (mm) REVERT: d 6 GLU cc_start: 0.9259 (tp30) cc_final: 0.8419 (tp30) REVERT: d 8 ASP cc_start: 0.9683 (m-30) cc_final: 0.9464 (m-30) REVERT: d 10 GLU cc_start: 0.9572 (mm-30) cc_final: 0.9073 (mm-30) REVERT: d 13 LYS cc_start: 0.9691 (mttt) cc_final: 0.9448 (mtpp) REVERT: d 20 GLU cc_start: 0.9260 (tm-30) cc_final: 0.8991 (tm-30) REVERT: d 24 GLU cc_start: 0.9674 (tp30) cc_final: 0.8821 (tm-30) REVERT: UA 106 GLU cc_start: 0.9472 (tp30) cc_final: 0.9251 (tp30) REVERT: UA 110 GLU cc_start: 0.9689 (tt0) cc_final: 0.8997 (tp30) REVERT: UA 117 LYS cc_start: 0.9716 (mmmm) cc_final: 0.9314 (mmmm) REVERT: UA 120 GLU cc_start: 0.9595 (mt-10) cc_final: 0.9102 (pt0) REVERT: UA 124 GLU cc_start: 0.9109 (pp20) cc_final: 0.8558 (pp20) REVERT: UA 125 ILE cc_start: 0.9607 (tp) cc_final: 0.9290 (pt) REVERT: UA 127 LYS cc_start: 0.9518 (ttmm) cc_final: 0.9129 (tppt) REVERT: e 6 GLU cc_start: 0.9439 (tp30) cc_final: 0.9227 (mm-30) REVERT: e 10 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9279 (mm-30) REVERT: e 13 LYS cc_start: 0.9749 (mttt) cc_final: 0.9475 (mtpp) REVERT: VA 110 GLU cc_start: 0.9577 (tp30) cc_final: 0.9284 (tp30) REVERT: VA 120 GLU cc_start: 0.9647 (mt-10) cc_final: 0.9089 (mp0) REVERT: VA 125 ILE cc_start: 0.9409 (mm) cc_final: 0.9093 (pt) REVERT: VA 127 LYS cc_start: 0.9447 (tppp) cc_final: 0.9183 (tppp) REVERT: f 20 GLU cc_start: 0.9388 (tm-30) cc_final: 0.9106 (tm-30) REVERT: WA 110 GLU cc_start: 0.9565 (mt-10) cc_final: 0.9308 (tp30) REVERT: WA 120 GLU cc_start: 0.9607 (mt-10) cc_final: 0.8945 (mt-10) REVERT: WA 124 GLU cc_start: 0.9413 (mm-30) cc_final: 0.9173 (mm-30) REVERT: XA 120 GLU cc_start: 0.9620 (mt-10) cc_final: 0.9163 (mt-10) REVERT: h 6 GLU cc_start: 0.9379 (tp30) cc_final: 0.8340 (mm-30) REVERT: h 8 ASP cc_start: 0.9729 (m-30) cc_final: 0.9518 (m-30) REVERT: h 10 GLU cc_start: 0.9595 (mm-30) cc_final: 0.8938 (mm-30) REVERT: h 13 LYS cc_start: 0.9663 (mttt) cc_final: 0.9393 (mtpp) REVERT: h 24 GLU cc_start: 0.9223 (tm-30) cc_final: 0.8817 (tm-30) REVERT: h 27 LYS cc_start: 0.9174 (tttt) cc_final: 0.8897 (ptmm) REVERT: YA 103 LYS cc_start: 0.9035 (mttt) cc_final: 0.8726 (mtpp) REVERT: YA 110 GLU cc_start: 0.9637 (tt0) cc_final: 0.9046 (tp30) REVERT: YA 124 GLU cc_start: 0.8797 (pp20) cc_final: 0.8439 (pp20) REVERT: YA 125 ILE cc_start: 0.9509 (mm) cc_final: 0.9230 (mm) REVERT: i 10 GLU cc_start: 0.9702 (mm-30) cc_final: 0.9270 (mm-30) REVERT: ZA 120 GLU cc_start: 0.9642 (mt-10) cc_final: 0.8852 (tp30) REVERT: ZA 124 GLU cc_start: 0.9557 (mm-30) cc_final: 0.8395 (mm-30) REVERT: j 6 GLU cc_start: 0.9080 (tp30) cc_final: 0.8399 (tp30) REVERT: j 8 ASP cc_start: 0.9662 (m-30) cc_final: 0.9451 (m-30) REVERT: j 10 GLU cc_start: 0.9592 (mm-30) cc_final: 0.9158 (mm-30) REVERT: j 24 GLU cc_start: 0.9210 (tm-30) cc_final: 0.8590 (tm-30) REVERT: j 27 LYS cc_start: 0.9226 (tttt) cc_final: 0.8967 (ptmm) REVERT: aA 117 LYS cc_start: 0.9720 (mmmm) cc_final: 0.9301 (mmmm) REVERT: aA 120 GLU cc_start: 0.9664 (mt-10) cc_final: 0.9135 (mt-10) REVERT: aA 124 GLU cc_start: 0.8589 (pp20) cc_final: 0.7926 (pp20) REVERT: aA 125 ILE cc_start: 0.9488 (mm) cc_final: 0.9221 (mm) REVERT: aA 127 LYS cc_start: 0.9124 (tppt) cc_final: 0.8732 (tppt) REVERT: k 6 GLU cc_start: 0.9321 (tp30) cc_final: 0.8589 (tp30) REVERT: k 10 GLU cc_start: 0.9644 (mm-30) cc_final: 0.9231 (mm-30) REVERT: k 24 GLU cc_start: 0.9208 (tm-30) cc_final: 0.8704 (tm-30) REVERT: bA 106 GLU cc_start: 0.9613 (tp30) cc_final: 0.9319 (tp30) REVERT: bA 110 GLU cc_start: 0.9634 (tp30) cc_final: 0.9255 (tp30) REVERT: bA 117 LYS cc_start: 0.9805 (mmmm) cc_final: 0.9273 (mmmm) REVERT: bA 120 GLU cc_start: 0.9586 (mt-10) cc_final: 0.8902 (pt0) REVERT: bA 124 GLU cc_start: 0.8959 (pp20) cc_final: 0.8434 (pp20) REVERT: bA 125 ILE cc_start: 0.9587 (tp) cc_final: 0.9163 (pt) REVERT: bA 127 LYS cc_start: 0.9400 (tppp) cc_final: 0.9060 (tppt) REVERT: l 6 GLU cc_start: 0.9266 (tp30) cc_final: 0.8534 (tp30) REVERT: l 10 GLU cc_start: 0.9559 (mm-30) cc_final: 0.9070 (mm-30) REVERT: l 13 LYS cc_start: 0.9684 (mtpp) cc_final: 0.9470 (mtpp) REVERT: l 20 GLU cc_start: 0.9212 (tm-30) cc_final: 0.8982 (tm-30) REVERT: cA 106 GLU cc_start: 0.9589 (tp30) cc_final: 0.9359 (tp30) REVERT: cA 117 LYS cc_start: 0.9771 (mttt) cc_final: 0.9317 (mmmm) REVERT: cA 119 LEU cc_start: 0.9291 (mt) cc_final: 0.9044 (mt) REVERT: cA 120 GLU cc_start: 0.9600 (mt-10) cc_final: 0.9197 (pt0) REVERT: m 6 GLU cc_start: 0.9302 (tp30) cc_final: 0.8817 (tp30) REVERT: m 8 ASP cc_start: 0.9654 (m-30) cc_final: 0.9439 (m-30) REVERT: m 10 GLU cc_start: 0.9570 (mm-30) cc_final: 0.9296 (mm-30) REVERT: m 20 GLU cc_start: 0.9278 (tm-30) cc_final: 0.8883 (tm-30) REVERT: m 24 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8670 (tm-30) REVERT: m 27 LYS cc_start: 0.9333 (tttt) cc_final: 0.9108 (ttmt) REVERT: dA 106 GLU cc_start: 0.9479 (tp30) cc_final: 0.9181 (tp30) REVERT: dA 110 GLU cc_start: 0.9582 (tt0) cc_final: 0.8833 (tp30) REVERT: dA 113 LYS cc_start: 0.9592 (mtpt) cc_final: 0.9364 (mtpp) REVERT: dA 120 GLU cc_start: 0.9324 (mt-10) cc_final: 0.8929 (mt-10) REVERT: dA 124 GLU cc_start: 0.8808 (pp20) cc_final: 0.8396 (pp20) REVERT: dA 125 ILE cc_start: 0.9482 (mm) cc_final: 0.9216 (mm) REVERT: n 6 GLU cc_start: 0.9189 (tp30) cc_final: 0.8452 (tp30) REVERT: n 10 GLU cc_start: 0.9623 (mm-30) cc_final: 0.9043 (mm-30) REVERT: n 20 GLU cc_start: 0.9254 (tm-30) cc_final: 0.8978 (tm-30) REVERT: n 24 GLU cc_start: 0.9121 (tm-30) cc_final: 0.8789 (tm-30) REVERT: eA 110 GLU cc_start: 0.9671 (tt0) cc_final: 0.8937 (tp30) REVERT: eA 124 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9133 (tm-30) REVERT: eA 125 ILE cc_start: 0.9669 (mm) cc_final: 0.9453 (mm) REVERT: eA 129 GLN cc_start: 0.9054 (tt0) cc_final: 0.8711 (tm-30) REVERT: o 8 ASP cc_start: 0.9691 (m-30) cc_final: 0.9463 (m-30) REVERT: o 13 LYS cc_start: 0.9736 (mttt) cc_final: 0.9482 (mtpp) REVERT: o 20 GLU cc_start: 0.9267 (tm-30) cc_final: 0.9039 (tm-30) REVERT: o 24 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8679 (tm-30) REVERT: o 25 ILE cc_start: 0.8855 (mt) cc_final: 0.8645 (mt) REVERT: o 27 LYS cc_start: 0.9206 (tttt) cc_final: 0.8981 (ptmm) REVERT: fA 117 LYS cc_start: 0.9753 (mttt) cc_final: 0.9466 (mmmm) REVERT: fA 120 GLU cc_start: 0.9629 (mt-10) cc_final: 0.9011 (mt-10) REVERT: fA 124 GLU cc_start: 0.9542 (mm-30) cc_final: 0.9268 (mm-30) REVERT: p 6 GLU cc_start: 0.9276 (tp30) cc_final: 0.8586 (tp30) REVERT: p 10 GLU cc_start: 0.9641 (mm-30) cc_final: 0.9252 (mm-30) REVERT: p 24 GLU cc_start: 0.9262 (tm-30) cc_final: 0.9004 (tm-30) REVERT: p 27 LYS cc_start: 0.9356 (tttt) cc_final: 0.9065 (ptmm) REVERT: gA 110 GLU cc_start: 0.9592 (tt0) cc_final: 0.9142 (tp30) REVERT: gA 111 ILE cc_start: 0.9530 (pt) cc_final: 0.9316 (pt) REVERT: gA 119 LEU cc_start: 0.9322 (mt) cc_final: 0.9056 (mt) REVERT: gA 120 GLU cc_start: 0.9650 (mt-10) cc_final: 0.9098 (mt-10) REVERT: gA 124 GLU cc_start: 0.8721 (pp20) cc_final: 0.8400 (pp20) REVERT: gA 125 ILE cc_start: 0.9499 (mm) cc_final: 0.9112 (mm) REVERT: gA 127 LYS cc_start: 0.9391 (tppp) cc_final: 0.9095 (tppp) REVERT: q 6 GLU cc_start: 0.9197 (tp30) cc_final: 0.8855 (tp30) REVERT: q 24 GLU cc_start: 0.9029 (tm-30) cc_final: 0.8576 (tm-30) REVERT: q 27 LYS cc_start: 0.9174 (tttt) cc_final: 0.8887 (ptmm) REVERT: hA 106 GLU cc_start: 0.9521 (tp30) cc_final: 0.9163 (tp30) REVERT: hA 110 GLU cc_start: 0.9603 (tt0) cc_final: 0.8968 (tp30) REVERT: hA 117 LYS cc_start: 0.9785 (mttt) cc_final: 0.9332 (mmmm) REVERT: hA 120 GLU cc_start: 0.9537 (mt-10) cc_final: 0.8951 (pt0) REVERT: hA 124 GLU cc_start: 0.8866 (pp20) cc_final: 0.8225 (pp20) REVERT: hA 125 ILE cc_start: 0.9406 (mm) cc_final: 0.9141 (mm) REVERT: hA 129 GLN cc_start: 0.8804 (pp30) cc_final: 0.8532 (pp30) REVERT: r 6 GLU cc_start: 0.9194 (tp30) cc_final: 0.8532 (tp30) REVERT: r 10 GLU cc_start: 0.9624 (mm-30) cc_final: 0.9160 (mm-30) REVERT: r 13 LYS cc_start: 0.9609 (mttt) cc_final: 0.9324 (mtpp) REVERT: r 20 GLU cc_start: 0.9307 (tm-30) cc_final: 0.9105 (tm-30) REVERT: r 24 GLU cc_start: 0.9062 (tm-30) cc_final: 0.8628 (tm-30) REVERT: iA 106 GLU cc_start: 0.9491 (tp30) cc_final: 0.9211 (tp30) REVERT: iA 110 GLU cc_start: 0.9594 (tp30) cc_final: 0.9183 (tp30) REVERT: iA 117 LYS cc_start: 0.9727 (mmmm) cc_final: 0.9338 (mmmm) REVERT: iA 120 GLU cc_start: 0.9379 (mt-10) cc_final: 0.9131 (pt0) REVERT: iA 125 ILE cc_start: 0.9534 (mm) cc_final: 0.9296 (mm) REVERT: s 6 GLU cc_start: 0.9311 (tp30) cc_final: 0.8572 (tp30) REVERT: s 10 GLU cc_start: 0.9640 (mm-30) cc_final: 0.9222 (mm-30) REVERT: s 20 GLU cc_start: 0.9302 (tm-30) cc_final: 0.9096 (tm-30) REVERT: s 24 GLU cc_start: 0.9126 (tm-30) cc_final: 0.8478 (tm-30) REVERT: jA 106 GLU cc_start: 0.9464 (tp30) cc_final: 0.9172 (tp30) REVERT: jA 120 GLU cc_start: 0.9690 (mt-10) cc_final: 0.9246 (pt0) REVERT: jA 124 GLU cc_start: 0.8909 (pp20) cc_final: 0.8593 (pp20) REVERT: jA 125 ILE cc_start: 0.9498 (mm) cc_final: 0.9155 (mm) REVERT: t 20 GLU cc_start: 0.9306 (tm-30) cc_final: 0.9067 (tm-30) REVERT: kA 106 GLU cc_start: 0.9576 (tp30) cc_final: 0.9330 (tp30) REVERT: kA 117 LYS cc_start: 0.9783 (mmmm) cc_final: 0.9471 (mtpp) REVERT: kA 120 GLU cc_start: 0.9589 (mt-10) cc_final: 0.9008 (mt-10) REVERT: kA 124 GLU cc_start: 0.9463 (mm-30) cc_final: 0.9218 (mm-30) REVERT: u 6 GLU cc_start: 0.9200 (tp30) cc_final: 0.8354 (tp30) REVERT: u 8 ASP cc_start: 0.9626 (m-30) cc_final: 0.9411 (m-30) REVERT: u 10 GLU cc_start: 0.9542 (mm-30) cc_final: 0.9062 (mm-30) REVERT: u 15 TYR cc_start: 0.9499 (t80) cc_final: 0.9191 (t80) REVERT: u 19 LEU cc_start: 0.9335 (mm) cc_final: 0.9053 (mm) REVERT: u 20 GLU cc_start: 0.9215 (tm-30) cc_final: 0.8933 (tm-30) REVERT: lA 106 GLU cc_start: 0.9134 (pm20) cc_final: 0.8805 (pm20) REVERT: lA 110 GLU cc_start: 0.9589 (tt0) cc_final: 0.9034 (tp30) REVERT: lA 127 LYS cc_start: 0.9418 (tppp) cc_final: 0.9189 (tppp) REVERT: v 6 GLU cc_start: 0.9308 (tp30) cc_final: 0.8561 (tp30) REVERT: v 10 GLU cc_start: 0.9671 (mm-30) cc_final: 0.8965 (mm-30) REVERT: v 13 LYS cc_start: 0.9755 (mttt) cc_final: 0.9487 (mtpp) REVERT: v 24 GLU cc_start: 0.9237 (tm-30) cc_final: 0.8872 (tm-30) REVERT: mA 106 GLU cc_start: 0.9641 (tp30) cc_final: 0.9425 (tp30) REVERT: w 8 ASP cc_start: 0.9780 (m-30) cc_final: 0.9553 (m-30) REVERT: w 24 GLU cc_start: 0.9561 (tp30) cc_final: 0.9085 (tp30) REVERT: nA 110 GLU cc_start: 0.9581 (mt-10) cc_final: 0.9191 (tp30) REVERT: nA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9425 (mmmm) REVERT: nA 120 GLU cc_start: 0.9585 (mt-10) cc_final: 0.9119 (mt-10) REVERT: nA 127 LYS cc_start: 0.9415 (tppp) cc_final: 0.9110 (mmtt) REVERT: x 10 GLU cc_start: 0.9685 (mm-30) cc_final: 0.9393 (mm-30) REVERT: x 24 GLU cc_start: 0.9604 (tp30) cc_final: 0.8964 (tm-30) REVERT: oA 106 GLU cc_start: 0.9667 (tp30) cc_final: 0.9424 (tp30) REVERT: oA 110 GLU cc_start: 0.9464 (tt0) cc_final: 0.9133 (tp30) REVERT: y 8 ASP cc_start: 0.9721 (m-30) cc_final: 0.9503 (m-30) REVERT: y 10 GLU cc_start: 0.9675 (mm-30) cc_final: 0.9422 (mm-30) REVERT: y 13 LYS cc_start: 0.9678 (mttt) cc_final: 0.9442 (mtpp) REVERT: y 24 GLU cc_start: 0.9481 (tm-30) cc_final: 0.9089 (tm-30) REVERT: y 29 GLN cc_start: 0.8778 (mt0) cc_final: 0.8466 (tp-100) REVERT: pA 110 GLU cc_start: 0.9555 (tp30) cc_final: 0.9193 (tp30) REVERT: pA 117 LYS cc_start: 0.9769 (mttt) cc_final: 0.9474 (mmmm) REVERT: pA 120 GLU cc_start: 0.9715 (mt-10) cc_final: 0.9329 (pt0) REVERT: pA 127 LYS cc_start: 0.9455 (tppp) cc_final: 0.9171 (mptt) REVERT: z 6 GLU cc_start: 0.9576 (mm-30) cc_final: 0.8486 (mm-30) REVERT: z 10 GLU cc_start: 0.9673 (mm-30) cc_final: 0.9027 (mm-30) REVERT: qA 110 GLU cc_start: 0.9512 (tt0) cc_final: 0.8981 (tp30) REVERT: qA 120 GLU cc_start: 0.9420 (mt-10) cc_final: 0.8926 (tp30) REVERT: qA 125 ILE cc_start: 0.9586 (mm) cc_final: 0.9263 (pt) REVERT: 1 8 ASP cc_start: 0.9790 (m-30) cc_final: 0.9568 (m-30) REVERT: 1 10 GLU cc_start: 0.9629 (mm-30) cc_final: 0.9388 (mm-30) REVERT: 1 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.8914 (tm-30) REVERT: 1 27 LYS cc_start: 0.9403 (tttt) cc_final: 0.8979 (ptmm) REVERT: rA 110 GLU cc_start: 0.9649 (tp30) cc_final: 0.9237 (tp30) REVERT: rA 120 GLU cc_start: 0.9643 (mt-10) cc_final: 0.9336 (mt-10) REVERT: rA 127 LYS cc_start: 0.9536 (tppp) cc_final: 0.9169 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1320 average time/residue: 0.3791 time to fit residues: 765.5189 Evaluate side-chains 1129 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1129 time to evaluate : 2.581 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 201 optimal weight: 3.9990 chunk 122 optimal weight: 6.9990 chunk 95 optimal weight: 2.9990 chunk 139 optimal weight: 5.9990 chunk 211 optimal weight: 0.2980 chunk 194 optimal weight: 7.9990 chunk 168 optimal weight: 9.9990 chunk 17 optimal weight: 0.9990 chunk 129 optimal weight: 5.9990 chunk 103 optimal weight: 1.9990 chunk 133 optimal weight: 0.9990 overall best weight: 1.4588 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: gA 101 GLN kA 101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8616 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 : 0.003 0.046 23956 Z= 0.180 Angle : 0.556 9.681 32118 Z= 0.304 Chirality : 0.034 0.162 3922 Planarity : 0.002 0.015 4028 Dihedral : 5.517 56.022 3180 Min Nonbonded Distance : 2.349 Molprobity Statistics. All-atom Clashscore : 8.98 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.28 % Favored : 99.72 % Rotamer: Outliers : 0.00 % Allowed : 0.27 % Favored : 99.73 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 4.79 (0.13), residues: 2862 helix: 3.10 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.012 0.001 HIS 2 122 TYR 0.037 0.002 TYR Q 15 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5724 Ramachandran restraints generated. 2862 Oldfield, 0 Emsley, 2862 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1314 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1314 time to evaluate : 2.857 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: A 8 ASP cc_start: 0.9611 (m-30) cc_final: 0.9386 (m-30) REVERT: A 10 GLU cc_start: 0.9621 (mm-30) cc_final: 0.9285 (mm-30) REVERT: A 19 LEU cc_start: 0.9354 (mm) cc_final: 0.9043 (mm) REVERT: A 24 GLU cc_start: 0.9182 (tm-30) cc_final: 0.8752 (tm-30) REVERT: A 27 LYS cc_start: 0.8981 (tttt) cc_final: 0.8585 (ptmm) REVERT: 0 103 LYS cc_start: 0.9120 (mttt) cc_final: 0.8790 (mtpp) REVERT: 0 120 GLU cc_start: 0.9576 (mt-10) cc_final: 0.9023 (pt0) REVERT: 0 124 GLU cc_start: 0.8692 (pp20) cc_final: 0.8250 (pp20) REVERT: 0 125 ILE cc_start: 0.9448 (mm) cc_final: 0.9198 (mm) REVERT: B 6 GLU cc_start: 0.9319 (tp30) cc_final: 0.8608 (tp30) REVERT: B 10 GLU cc_start: 0.9592 (mm-30) cc_final: 0.9173 (mm-30) REVERT: B 20 GLU cc_start: 0.9417 (tm-30) cc_final: 0.9083 (tm-30) REVERT: B 24 GLU cc_start: 0.9124 (tm-30) cc_final: 0.8565 (tm-30) REVERT: B 27 LYS cc_start: 0.9131 (tttt) cc_final: 0.8795 (ptmm) REVERT: 2 106 GLU cc_start: 0.9466 (mm-30) cc_final: 0.9211 (tp30) REVERT: 2 110 GLU cc_start: 0.9651 (tt0) cc_final: 0.8921 (tp30) REVERT: 2 117 LYS cc_start: 0.9734 (mttt) cc_final: 0.9422 (mmmm) REVERT: 2 120 GLU cc_start: 0.9631 (mt-10) cc_final: 0.9259 (mt-10) REVERT: C 6 GLU cc_start: 0.9255 (tp30) cc_final: 0.8896 (mm-30) REVERT: C 10 GLU cc_start: 0.9610 (mm-30) cc_final: 0.9067 (mm-30) REVERT: C 24 GLU cc_start: 0.9209 (tm-30) cc_final: 0.8656 (tm-30) REVERT: 3 117 LYS cc_start: 0.9757 (mttm) cc_final: 0.9409 (mmmm) REVERT: 3 120 GLU cc_start: 0.9496 (mt-10) cc_final: 0.9076 (pt0) REVERT: 3 125 ILE cc_start: 0.9590 (tp) cc_final: 0.9351 (pt) REVERT: D 6 GLU cc_start: 0.9133 (tp30) cc_final: 0.8586 (mt-10) REVERT: D 10 GLU cc_start: 0.9585 (mm-30) cc_final: 0.8948 (mm-30) REVERT: D 20 GLU cc_start: 0.9428 (tm-30) cc_final: 0.9223 (tm-30) REVERT: D 24 GLU cc_start: 0.9293 (tm-30) cc_final: 0.8832 (tm-30) REVERT: D 27 LYS cc_start: 0.9057 (tttt) cc_final: 0.8839 (ptmm) REVERT: 4 110 GLU cc_start: 0.9565 (tt0) cc_final: 0.9038 (tp30) REVERT: 4 120 GLU cc_start: 0.9632 (mt-10) cc_final: 0.9203 (mt-10) REVERT: 4 124 GLU cc_start: 0.8739 (pp20) cc_final: 0.8240 (pp20) REVERT: 4 125 ILE cc_start: 0.9501 (mm) cc_final: 0.9084 (mm) REVERT: E 8 ASP cc_start: 0.9634 (m-30) cc_final: 0.9416 (m-30) REVERT: E 24 GLU cc_start: 0.9220 (tm-30) cc_final: 0.8787 (tm-30) REVERT: E 27 LYS cc_start: 0.9132 (tttt) cc_final: 0.8832 (ptmm) REVERT: 5 106 GLU cc_start: 0.9470 (tp30) cc_final: 0.9166 (tp30) REVERT: 5 117 LYS cc_start: 0.9774 (mmmm) cc_final: 0.9392 (mmmm) REVERT: 5 120 GLU cc_start: 0.9591 (mt-10) cc_final: 0.9218 (pt0) REVERT: 5 125 ILE cc_start: 0.9476 (mm) cc_final: 0.9149 (pt) REVERT: F 6 GLU cc_start: 0.9258 (tp30) cc_final: 0.8524 (tp30) REVERT: F 10 GLU cc_start: 0.9575 (mm-30) cc_final: 0.9186 (mm-30) REVERT: 6 106 GLU cc_start: 0.9415 (tp30) cc_final: 0.9133 (tp30) REVERT: 6 110 GLU cc_start: 0.9562 (mt-10) cc_final: 0.9310 (tp30) REVERT: 6 124 GLU cc_start: 0.8787 (pp20) cc_final: 0.8555 (pp20) REVERT: 6 125 ILE cc_start: 0.9578 (tp) cc_final: 0.9343 (pt) REVERT: 6 127 LYS cc_start: 0.9009 (tppt) cc_final: 0.8759 (tppt) REVERT: G 6 GLU cc_start: 0.9335 (tp30) cc_final: 0.8881 (tp30) REVERT: G 10 GLU cc_start: 0.9673 (mm-30) cc_final: 0.9327 (mm-30) REVERT: G 13 LYS cc_start: 0.9693 (mttt) cc_final: 0.9365 (mtpp) REVERT: G 24 GLU cc_start: 0.9044 (tm-30) cc_final: 0.8662 (tm-30) REVERT: 7 106 GLU cc_start: 0.9529 (mm-30) cc_final: 0.9236 (tp30) REVERT: 7 110 GLU cc_start: 0.9403 (tp30) cc_final: 0.9134 (tp30) REVERT: 7 125 ILE cc_start: 0.9417 (mm) cc_final: 0.9037 (pt) REVERT: H 8 ASP cc_start: 0.9730 (m-30) cc_final: 0.9510 (m-30) REVERT: H 10 GLU cc_start: 0.9607 (mm-30) cc_final: 0.9123 (mm-30) REVERT: H 13 LYS cc_start: 0.9732 (mttt) cc_final: 0.9348 (mtmm) REVERT: 8 117 LYS cc_start: 0.9764 (mmmm) cc_final: 0.9398 (mmmm) REVERT: 8 120 GLU cc_start: 0.9638 (mt-10) cc_final: 0.9122 (pt0) REVERT: 8 124 GLU cc_start: 0.8662 (pp20) cc_final: 0.7999 (pp20) REVERT: 8 125 ILE cc_start: 0.9480 (mm) cc_final: 0.9244 (mm) REVERT: I 6 GLU cc_start: 0.9323 (tp30) cc_final: 0.8606 (tp30) REVERT: I 10 GLU cc_start: 0.9634 (mm-30) cc_final: 0.9167 (mm-30) REVERT: I 13 LYS cc_start: 0.9737 (mttt) cc_final: 0.9489 (mtpp) REVERT: I 20 GLU cc_start: 0.9174 (tm-30) cc_final: 0.8883 (tm-30) REVERT: 9 110 GLU cc_start: 0.9584 (tt0) cc_final: 0.8974 (tp30) REVERT: 9 117 LYS cc_start: 0.9715 (mttt) cc_final: 0.9443 (mmmm) REVERT: 9 119 LEU cc_start: 0.9249 (mt) cc_final: 0.8856 (mt) REVERT: 9 120 GLU cc_start: 0.9514 (mt-10) cc_final: 0.9039 (mt-10) REVERT: J 6 GLU cc_start: 0.9085 (tp30) cc_final: 0.8704 (tp30) REVERT: J 20 GLU cc_start: 0.9257 (tm-30) cc_final: 0.8861 (tm-30) REVERT: AA 120 GLU cc_start: 0.9494 (mt-10) cc_final: 0.9082 (pt0) REVERT: AA 127 LYS cc_start: 0.9396 (tppp) cc_final: 0.9176 (tppp) REVERT: K 6 GLU cc_start: 0.9283 (tp30) cc_final: 0.8493 (tp30) REVERT: K 8 ASP cc_start: 0.9696 (m-30) cc_final: 0.9487 (m-30) REVERT: K 10 GLU cc_start: 0.9593 (mm-30) cc_final: 0.9136 (mm-30) REVERT: K 13 LYS cc_start: 0.9701 (mtpp) cc_final: 0.9499 (mtpp) REVERT: K 20 GLU cc_start: 0.9320 (tm-30) cc_final: 0.8898 (tm-30) REVERT: K 27 LYS cc_start: 0.9111 (tttt) cc_final: 0.8778 (ptmm) REVERT: BA 110 GLU cc_start: 0.9456 (tp30) cc_final: 0.9080 (tp30) REVERT: BA 117 LYS cc_start: 0.9768 (mmmm) cc_final: 0.9499 (mmmm) REVERT: BA 120 GLU cc_start: 0.9608 (mt-10) cc_final: 0.9137 (mt-10) REVERT: BA 124 GLU cc_start: 0.8790 (pp20) cc_final: 0.8404 (pp20) REVERT: BA 125 ILE cc_start: 0.9447 (mm) cc_final: 0.9217 (mm) REVERT: L 6 GLU cc_start: 0.9276 (tp30) cc_final: 0.8910 (tp30) REVERT: L 10 GLU cc_start: 0.9581 (mm-30) cc_final: 0.9330 (mm-30) REVERT: CA 117 LYS cc_start: 0.9714 (mtpt) cc_final: 0.9474 (mmmm) REVERT: CA 120 GLU cc_start: 0.9583 (mt-10) cc_final: 0.8984 (mt-10) REVERT: CA 125 ILE cc_start: 0.9598 (tp) cc_final: 0.9300 (pt) REVERT: M 6 GLU cc_start: 0.9155 (tp30) cc_final: 0.8610 (tp30) REVERT: M 8 ASP cc_start: 0.9658 (m-30) cc_final: 0.9434 (m-30) REVERT: M 10 GLU cc_start: 0.9616 (mm-30) cc_final: 0.9194 (mm-30) REVERT: M 13 LYS cc_start: 0.9720 (mttt) cc_final: 0.9409 (mtpp) REVERT: M 15 TYR cc_start: 0.9401 (t80) cc_final: 0.9018 (t80) REVERT: M 24 GLU cc_start: 0.9339 (tm-30) cc_final: 0.8717 (tm-30) REVERT: M 25 ILE cc_start: 0.8800 (mt) cc_final: 0.8555 (mt) REVERT: M 27 LYS cc_start: 0.9118 (tttt) cc_final: 0.8903 (ptmm) REVERT: DA 117 LYS cc_start: 0.9757 (mmmm) cc_final: 0.9514 (mmmm) REVERT: DA 120 GLU cc_start: 0.9492 (mt-10) cc_final: 0.8901 (mt-10) REVERT: DA 127 LYS cc_start: 0.9473 (tppp) cc_final: 0.9200 (tppp) REVERT: N 6 GLU cc_start: 0.9369 (tp30) cc_final: 0.9028 (tp30) REVERT: N 10 GLU cc_start: 0.9560 (mm-30) cc_final: 0.9203 (mm-30) REVERT: N 24 GLU cc_start: 0.9180 (tm-30) cc_final: 0.8759 (tm-30) REVERT: N 27 LYS cc_start: 0.9223 (tttt) cc_final: 0.8891 (ptmm) REVERT: EA 110 GLU cc_start: 0.9642 (tt0) cc_final: 0.8971 (tp30) REVERT: EA 113 LYS cc_start: 0.9589 (mtpt) cc_final: 0.9250 (mtpp) REVERT: EA 117 LYS cc_start: 0.9723 (mttt) cc_final: 0.9474 (mmmm) REVERT: EA 120 GLU cc_start: 0.9574 (mt-10) cc_final: 0.9179 (mt-10) REVERT: EA 125 ILE cc_start: 0.9535 (mm) cc_final: 0.9163 (pt) REVERT: O 6 GLU cc_start: 0.9322 (tp30) cc_final: 0.8303 (tp30) REVERT: O 10 GLU cc_start: 0.9601 (mm-30) cc_final: 0.8899 (mm-30) REVERT: O 13 LYS cc_start: 0.9639 (mttt) cc_final: 0.9357 (mtpp) REVERT: O 20 GLU cc_start: 0.9335 (tm-30) cc_final: 0.9106 (tm-30) REVERT: O 24 GLU cc_start: 0.9267 (tm-30) cc_final: 0.8885 (tm-30) REVERT: O 27 LYS cc_start: 0.9136 (tttt) cc_final: 0.8906 (ptmm) REVERT: FA 106 GLU cc_start: 0.9409 (mm-30) cc_final: 0.9128 (tp30) REVERT: FA 117 LYS cc_start: 0.9626 (mmmm) cc_final: 0.9342 (mmmm) REVERT: FA 120 GLU cc_start: 0.9528 (mt-10) cc_final: 0.9135 (mt-10) REVERT: FA 124 GLU cc_start: 0.8790 (pp20) cc_final: 0.8301 (pp20) REVERT: FA 125 ILE cc_start: 0.9409 (pt) cc_final: 0.9071 (mm) REVERT: P 6 GLU cc_start: 0.9594 (mm-30) cc_final: 0.9189 (mm-30) REVERT: P 10 GLU cc_start: 0.9553 (mm-30) cc_final: 0.9299 (mm-30) REVERT: P 24 GLU cc_start: 0.9289 (tm-30) cc_final: 0.8865 (tm-30) REVERT: P 25 ILE cc_start: 0.8989 (mt) cc_final: 0.8786 (mt) REVERT: P 27 LYS cc_start: 0.9189 (tttt) cc_final: 0.8942 (ptmm) REVERT: GA 106 GLU cc_start: 0.9174 (tm-30) cc_final: 0.8868 (tm-30) REVERT: GA 120 GLU cc_start: 0.9577 (mt-10) cc_final: 0.9107 (mt-10) REVERT: GA 124 GLU cc_start: 0.8581 (pp20) cc_final: 0.8031 (pp20) REVERT: GA 125 ILE cc_start: 0.9501 (mm) cc_final: 0.9207 (mm) REVERT: Q 6 GLU cc_start: 0.9239 (tp30) cc_final: 0.9012 (tp30) REVERT: Q 8 ASP cc_start: 0.9665 (m-30) cc_final: 0.9451 (m-30) REVERT: Q 10 GLU cc_start: 0.9532 (mm-30) cc_final: 0.9240 (mm-30) REVERT: Q 20 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8957 (tm-30) REVERT: Q 24 GLU cc_start: 0.9199 (tm-30) cc_final: 0.8890 (tm-30) REVERT: Q 27 LYS cc_start: 0.9167 (tttt) cc_final: 0.8846 (ptmm) REVERT: HA 106 GLU cc_start: 0.9268 (tm-30) cc_final: 0.9044 (tm-30) REVERT: HA 120 GLU cc_start: 0.9622 (mt-10) cc_final: 0.9176 (pt0) REVERT: R 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9235 (mm-30) REVERT: R 20 GLU cc_start: 0.9252 (tm-30) cc_final: 0.8956 (tm-30) REVERT: R 24 GLU cc_start: 0.9298 (tm-30) cc_final: 0.8768 (tm-30) REVERT: IA 117 LYS cc_start: 0.9771 (mttt) cc_final: 0.9339 (mmmm) REVERT: IA 120 GLU cc_start: 0.9648 (mt-10) cc_final: 0.9038 (pt0) REVERT: IA 124 GLU cc_start: 0.8956 (pp20) cc_final: 0.8554 (pp20) REVERT: S 6 GLU cc_start: 0.9291 (tp30) cc_final: 0.8864 (tp30) REVERT: S 8 ASP cc_start: 0.9676 (m-30) cc_final: 0.9441 (m-30) REVERT: S 10 GLU cc_start: 0.9642 (mm-30) cc_final: 0.9176 (mm-30) REVERT: S 13 LYS cc_start: 0.9730 (mttt) cc_final: 0.9490 (mtpp) REVERT: S 20 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8809 (tm-30) REVERT: JA 110 GLU cc_start: 0.9559 (tt0) cc_final: 0.8968 (tp30) REVERT: JA 117 LYS cc_start: 0.9734 (mmmm) cc_final: 0.9438 (mmmm) REVERT: JA 120 GLU cc_start: 0.9565 (mt-10) cc_final: 0.9103 (pt0) REVERT: JA 124 GLU cc_start: 0.8900 (pp20) cc_final: 0.8231 (pp20) REVERT: JA 125 ILE cc_start: 0.9567 (mm) cc_final: 0.9283 (mm) REVERT: T 6 GLU cc_start: 0.9184 (tp30) cc_final: 0.8436 (tp30) REVERT: T 8 ASP cc_start: 0.9702 (m-30) cc_final: 0.9489 (m-30) REVERT: T 10 GLU cc_start: 0.9604 (mm-30) cc_final: 0.9088 (mm-30) REVERT: T 20 GLU cc_start: 0.9321 (tm-30) cc_final: 0.8949 (tm-30) REVERT: T 24 GLU cc_start: 0.9548 (tp30) cc_final: 0.8983 (tm-30) REVERT: KA 103 LYS cc_start: 0.9188 (mtpp) cc_final: 0.8832 (mtmm) REVERT: KA 106 GLU cc_start: 0.9522 (tp30) cc_final: 0.9216 (tp30) REVERT: KA 117 LYS cc_start: 0.9791 (mttt) cc_final: 0.9408 (mmmm) REVERT: KA 120 GLU cc_start: 0.9576 (mt-10) cc_final: 0.9073 (mt-10) REVERT: KA 124 GLU cc_start: 0.9380 (tm-30) cc_final: 0.9170 (tm-30) REVERT: U 6 GLU cc_start: 0.9412 (tp30) cc_final: 0.9128 (mm-30) REVERT: U 10 GLU cc_start: 0.9655 (mm-30) cc_final: 0.9335 (mm-30) REVERT: U 20 GLU cc_start: 0.9305 (tm-30) cc_final: 0.8945 (tm-30) REVERT: U 24 GLU cc_start: 0.9040 (tm-30) cc_final: 0.8608 (tm-30) REVERT: LA 106 GLU cc_start: 0.9606 (tp30) cc_final: 0.9361 (tp30) REVERT: LA 124 GLU cc_start: 0.9379 (mm-30) cc_final: 0.9017 (mm-30) REVERT: V 6 GLU cc_start: 0.9357 (tp30) cc_final: 0.8825 (tp30) REVERT: V 10 GLU cc_start: 0.9598 (mm-30) cc_final: 0.9249 (mm-30) REVERT: V 20 GLU cc_start: 0.9400 (tm-30) cc_final: 0.9121 (tm-30) REVERT: V 27 LYS cc_start: 0.9109 (tttt) cc_final: 0.8842 (ttmt) REVERT: MA 106 GLU cc_start: 0.9399 (mm-30) cc_final: 0.9142 (tp30) REVERT: MA 120 GLU cc_start: 0.9522 (mt-10) cc_final: 0.9038 (mt-10) REVERT: MA 124 GLU cc_start: 0.9061 (pp20) cc_final: 0.8765 (pp20) REVERT: MA 125 ILE cc_start: 0.9520 (tp) cc_final: 0.9310 (pt) REVERT: W 8 ASP cc_start: 0.9721 (m-30) cc_final: 0.9441 (m-30) REVERT: W 13 LYS cc_start: 0.9718 (mttt) cc_final: 0.9474 (mtpp) REVERT: NA 106 GLU cc_start: 0.9522 (tp30) cc_final: 0.9277 (tp30) REVERT: NA 117 LYS cc_start: 0.9795 (mttt) cc_final: 0.9573 (mmmm) REVERT: NA 120 GLU cc_start: 0.9614 (mt-10) cc_final: 0.9140 (mt-10) REVERT: X 19 LEU cc_start: 0.9571 (mt) cc_final: 0.9340 (mt) REVERT: X 24 GLU cc_start: 0.9319 (tm-30) cc_final: 0.8887 (tm-30) REVERT: OA 103 LYS cc_start: 0.8931 (mttt) cc_final: 0.8427 (mtmm) REVERT: OA 110 GLU cc_start: 0.9613 (tt0) cc_final: 0.9163 (tp30) REVERT: OA 117 LYS cc_start: 0.9651 (mmmm) cc_final: 0.9350 (mmmm) REVERT: OA 120 GLU cc_start: 0.9363 (mt-10) cc_final: 0.8875 (mt-10) REVERT: OA 124 GLU cc_start: 0.9105 (pp20) cc_final: 0.8792 (pp20) REVERT: OA 125 ILE cc_start: 0.9616 (tp) cc_final: 0.9289 (pt) REVERT: OA 127 LYS cc_start: 0.9257 (tppt) cc_final: 0.9009 (tppt) REVERT: Y 6 GLU cc_start: 0.9259 (tp30) cc_final: 0.8693 (tp30) REVERT: Y 8 ASP cc_start: 0.9577 (m-30) cc_final: 0.9372 (m-30) REVERT: Y 10 GLU cc_start: 0.9631 (mm-30) cc_final: 0.9217 (mm-30) REVERT: Y 20 GLU cc_start: 0.9355 (tm-30) cc_final: 0.9119 (tm-30) REVERT: Y 24 GLU cc_start: 0.9280 (tm-30) cc_final: 0.8985 (tm-30) REVERT: Y 27 LYS cc_start: 0.9105 (tttt) cc_final: 0.8838 (ptmm) REVERT: PA 120 GLU cc_start: 0.9488 (mt-10) cc_final: 0.8998 (mt-10) REVERT: PA 125 ILE cc_start: 0.9609 (tp) cc_final: 0.9367 (pt) REVERT: Z 6 GLU cc_start: 0.9237 (tp30) cc_final: 0.8794 (tp30) REVERT: Z 10 GLU cc_start: 0.9624 (mm-30) cc_final: 0.9314 (mm-30) REVERT: Z 24 GLU cc_start: 0.9049 (tm-30) cc_final: 0.8761 (tm-30) REVERT: QA 106 GLU cc_start: 0.9446 (tp30) cc_final: 0.9093 (tp30) REVERT: QA 110 GLU cc_start: 0.9574 (tt0) cc_final: 0.8874 (tp30) REVERT: QA 120 GLU cc_start: 0.9587 (mt-10) cc_final: 0.9168 (mt-10) REVERT: QA 127 LYS cc_start: 0.9094 (tppt) cc_final: 0.8830 (tppt) REVERT: a 6 GLU cc_start: 0.9325 (tp30) cc_final: 0.8507 (tp30) REVERT: a 10 GLU cc_start: 0.9588 (mm-30) cc_final: 0.8974 (mm-30) REVERT: a 20 GLU cc_start: 0.9328 (tm-30) cc_final: 0.9059 (tm-30) REVERT: a 24 GLU cc_start: 0.9024 (tm-30) cc_final: 0.8766 (tm-30) REVERT: a 27 LYS cc_start: 0.9079 (tttt) cc_final: 0.8682 (ptmm) REVERT: RA 110 GLU cc_start: 0.9384 (tp30) cc_final: 0.9115 (tp30) REVERT: RA 117 LYS cc_start: 0.9778 (mttt) cc_final: 0.9433 (mmmm) REVERT: RA 120 GLU cc_start: 0.9577 (mt-10) cc_final: 0.9121 (mt-10) REVERT: b 6 GLU cc_start: 0.9317 (tp30) cc_final: 0.8972 (mm-30) REVERT: b 8 ASP cc_start: 0.9682 (m-30) cc_final: 0.9466 (m-30) REVERT: b 10 GLU cc_start: 0.9644 (mm-30) cc_final: 0.9236 (mm-30) REVERT: b 13 LYS cc_start: 0.9729 (mtpp) cc_final: 0.9449 (mtpp) REVERT: SA 120 GLU cc_start: 0.9070 (tp30) cc_final: 0.8627 (tp30) REVERT: SA 124 GLU cc_start: 0.9193 (mm-30) cc_final: 0.8945 (mm-30) REVERT: c 6 GLU cc_start: 0.9236 (tp30) cc_final: 0.8476 (tp30) REVERT: c 8 ASP cc_start: 0.9648 (m-30) cc_final: 0.9438 (m-30) REVERT: c 10 GLU cc_start: 0.9576 (mm-30) cc_final: 0.9139 (mm-30) REVERT: c 24 GLU cc_start: 0.9118 (tm-30) cc_final: 0.8869 (tm-30) REVERT: TA 106 GLU cc_start: 0.9581 (tp30) cc_final: 0.9338 (tp30) REVERT: TA 110 GLU cc_start: 0.9415 (tt0) cc_final: 0.8940 (tp30) REVERT: TA 124 GLU cc_start: 0.9429 (tm-30) cc_final: 0.9220 (tm-30) REVERT: TA 125 ILE cc_start: 0.9593 (mm) cc_final: 0.9382 (mm) REVERT: d 6 GLU cc_start: 0.9250 (tp30) cc_final: 0.8408 (tp30) REVERT: d 8 ASP cc_start: 0.9670 (m-30) cc_final: 0.9450 (m-30) REVERT: d 10 GLU cc_start: 0.9559 (mm-30) cc_final: 0.9051 (mm-30) REVERT: d 13 LYS cc_start: 0.9698 (mttt) cc_final: 0.9461 (mtpp) REVERT: d 20 GLU cc_start: 0.9207 (tm-30) cc_final: 0.8968 (tm-30) REVERT: d 24 GLU cc_start: 0.9666 (tp30) cc_final: 0.8820 (tm-30) REVERT: UA 106 GLU cc_start: 0.9467 (tp30) cc_final: 0.9249 (tp30) REVERT: UA 117 LYS cc_start: 0.9719 (mmmm) cc_final: 0.9332 (mmmm) REVERT: UA 120 GLU cc_start: 0.9594 (mt-10) cc_final: 0.9099 (pt0) REVERT: UA 124 GLU cc_start: 0.9108 (pp20) cc_final: 0.8537 (pp20) REVERT: UA 125 ILE cc_start: 0.9597 (tp) cc_final: 0.9286 (pt) REVERT: e 6 GLU cc_start: 0.9431 (tp30) cc_final: 0.9215 (mm-30) REVERT: e 10 GLU cc_start: 0.9609 (mm-30) cc_final: 0.9221 (mm-30) REVERT: e 13 LYS cc_start: 0.9745 (mttt) cc_final: 0.9479 (mtpp) REVERT: VA 110 GLU cc_start: 0.9599 (tp30) cc_final: 0.9205 (tp30) REVERT: VA 120 GLU cc_start: 0.9464 (mt-10) cc_final: 0.8984 (mt-10) REVERT: VA 125 ILE cc_start: 0.9512 (mm) cc_final: 0.9113 (mm) REVERT: VA 127 LYS cc_start: 0.9480 (tppp) cc_final: 0.9188 (tppp) REVERT: f 20 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9106 (tm-30) REVERT: WA 110 GLU cc_start: 0.9560 (mt-10) cc_final: 0.9280 (tp30) REVERT: WA 120 GLU cc_start: 0.9613 (mt-10) cc_final: 0.8949 (mt-10) REVERT: WA 124 GLU cc_start: 0.9417 (mm-30) cc_final: 0.9178 (mm-30) REVERT: g 8 ASP cc_start: 0.9683 (m-30) cc_final: 0.9457 (m-30) REVERT: XA 120 GLU cc_start: 0.9621 (mt-10) cc_final: 0.9141 (mt-10) REVERT: h 8 ASP cc_start: 0.9725 (m-30) cc_final: 0.9524 (m-30) REVERT: h 10 GLU cc_start: 0.9589 (mm-30) cc_final: 0.9293 (mm-30) REVERT: h 13 LYS cc_start: 0.9632 (mttt) cc_final: 0.9336 (mtpp) REVERT: h 24 GLU cc_start: 0.9175 (tm-30) cc_final: 0.8788 (tm-30) REVERT: h 27 LYS cc_start: 0.9148 (tttt) cc_final: 0.8874 (ptmm) REVERT: YA 103 LYS cc_start: 0.9031 (mttt) cc_final: 0.8749 (mtpp) REVERT: YA 110 GLU cc_start: 0.9653 (tt0) cc_final: 0.9019 (tp30) REVERT: YA 124 GLU cc_start: 0.8815 (pp20) cc_final: 0.8468 (pp20) REVERT: YA 125 ILE cc_start: 0.9526 (mm) cc_final: 0.9245 (mm) REVERT: i 10 GLU cc_start: 0.9688 (mm-30) cc_final: 0.9388 (mm-30) REVERT: ZA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9072 (tp30) REVERT: ZA 119 LEU cc_start: 0.9256 (mt) cc_final: 0.8865 (mt) REVERT: ZA 120 GLU cc_start: 0.9637 (mt-10) cc_final: 0.8918 (tp30) REVERT: ZA 124 GLU cc_start: 0.9547 (mm-30) cc_final: 0.8528 (mm-30) REVERT: j 6 GLU cc_start: 0.9084 (tp30) cc_final: 0.8403 (tp30) REVERT: j 10 GLU cc_start: 0.9602 (mm-30) cc_final: 0.9162 (mm-30) REVERT: j 24 GLU cc_start: 0.9188 (tm-30) cc_final: 0.8503 (tm-30) REVERT: j 27 LYS cc_start: 0.9234 (tttt) cc_final: 0.8980 (ptmm) REVERT: aA 117 LYS cc_start: 0.9710 (mmmm) cc_final: 0.9297 (mmmm) REVERT: aA 120 GLU cc_start: 0.9665 (mt-10) cc_final: 0.9130 (mt-10) REVERT: aA 124 GLU cc_start: 0.8589 (pp20) cc_final: 0.7913 (pp20) REVERT: aA 125 ILE cc_start: 0.9490 (mm) cc_final: 0.9221 (mm) REVERT: aA 127 LYS cc_start: 0.9122 (tppt) cc_final: 0.8720 (tppt) REVERT: k 6 GLU cc_start: 0.9305 (tp30) cc_final: 0.8566 (tp30) REVERT: k 10 GLU cc_start: 0.9640 (mm-30) cc_final: 0.9201 (mm-30) REVERT: k 13 LYS cc_start: 0.9727 (ttmt) cc_final: 0.9508 (mtpp) REVERT: k 24 GLU cc_start: 0.9188 (tm-30) cc_final: 0.8706 (tm-30) REVERT: bA 106 GLU cc_start: 0.9606 (tp30) cc_final: 0.9264 (tp30) REVERT: bA 110 GLU cc_start: 0.9635 (tp30) cc_final: 0.9292 (tp30) REVERT: bA 120 GLU cc_start: 0.9573 (mt-10) cc_final: 0.8874 (mt-10) REVERT: bA 124 GLU cc_start: 0.8947 (pp20) cc_final: 0.8431 (pp20) REVERT: bA 125 ILE cc_start: 0.9584 (tp) cc_final: 0.9164 (pt) REVERT: bA 127 LYS cc_start: 0.9386 (tppp) cc_final: 0.9061 (tppt) REVERT: l 6 GLU cc_start: 0.9250 (tp30) cc_final: 0.8484 (tp30) REVERT: l 10 GLU cc_start: 0.9535 (mm-30) cc_final: 0.9033 (mm-30) REVERT: l 13 LYS cc_start: 0.9689 (mtpp) cc_final: 0.9479 (mtpp) REVERT: l 20 GLU cc_start: 0.9186 (tm-30) cc_final: 0.8965 (tm-30) REVERT: cA 106 GLU cc_start: 0.9591 (tp30) cc_final: 0.9350 (tp30) REVERT: cA 117 LYS cc_start: 0.9772 (mttt) cc_final: 0.9336 (mmmm) REVERT: cA 119 LEU cc_start: 0.9256 (mt) cc_final: 0.9012 (mt) REVERT: cA 120 GLU cc_start: 0.9592 (mt-10) cc_final: 0.9181 (pt0) REVERT: m 6 GLU cc_start: 0.9315 (tp30) cc_final: 0.8807 (tp30) REVERT: m 10 GLU cc_start: 0.9576 (mm-30) cc_final: 0.9278 (mm-30) REVERT: m 20 GLU cc_start: 0.9267 (tm-30) cc_final: 0.8876 (tm-30) REVERT: m 24 GLU cc_start: 0.9153 (tm-30) cc_final: 0.8659 (tm-30) REVERT: m 27 LYS cc_start: 0.9331 (tttt) cc_final: 0.9102 (ttmt) REVERT: dA 106 GLU cc_start: 0.9465 (tp30) cc_final: 0.9160 (tp30) REVERT: dA 110 GLU cc_start: 0.9604 (tt0) cc_final: 0.8768 (tp30) REVERT: dA 113 LYS cc_start: 0.9590 (mtpt) cc_final: 0.9376 (mtpp) REVERT: dA 120 GLU cc_start: 0.9305 (mt-10) cc_final: 0.8915 (mt-10) REVERT: dA 124 GLU cc_start: 0.8755 (pp20) cc_final: 0.8354 (pp20) REVERT: dA 125 ILE cc_start: 0.9460 (mm) cc_final: 0.9214 (mm) REVERT: n 6 GLU cc_start: 0.9165 (tp30) cc_final: 0.8444 (tp30) REVERT: n 10 GLU cc_start: 0.9639 (mm-30) cc_final: 0.9074 (mm-30) REVERT: n 20 GLU cc_start: 0.9250 (tm-30) cc_final: 0.8964 (tm-30) REVERT: n 24 GLU cc_start: 0.9122 (tm-30) cc_final: 0.8784 (tm-30) REVERT: eA 110 GLU cc_start: 0.9676 (tt0) cc_final: 0.8934 (tp30) REVERT: eA 124 GLU cc_start: 0.9366 (tm-30) cc_final: 0.9134 (tm-30) REVERT: eA 125 ILE cc_start: 0.9676 (mm) cc_final: 0.9465 (mm) REVERT: eA 129 GLN cc_start: 0.9009 (tt0) cc_final: 0.8709 (tm-30) REVERT: o 8 ASP cc_start: 0.9660 (m-30) cc_final: 0.9455 (m-30) REVERT: o 13 LYS cc_start: 0.9738 (mttt) cc_final: 0.9486 (mtpp) REVERT: o 20 GLU cc_start: 0.9274 (tm-30) cc_final: 0.9026 (tm-30) REVERT: o 24 GLU cc_start: 0.9222 (tm-30) cc_final: 0.8678 (tm-30) REVERT: o 25 ILE cc_start: 0.8830 (mt) cc_final: 0.8616 (mt) REVERT: o 27 LYS cc_start: 0.9157 (tttt) cc_final: 0.8923 (ptmm) REVERT: fA 117 LYS cc_start: 0.9750 (mttt) cc_final: 0.9451 (mmmm) REVERT: fA 120 GLU cc_start: 0.9619 (mt-10) cc_final: 0.8981 (mt-10) REVERT: fA 124 GLU cc_start: 0.9542 (mm-30) cc_final: 0.9257 (mm-30) REVERT: p 6 GLU cc_start: 0.9268 (tp30) cc_final: 0.8559 (tp30) REVERT: p 10 GLU cc_start: 0.9625 (mm-30) cc_final: 0.9224 (mm-30) REVERT: p 24 GLU cc_start: 0.9244 (tm-30) cc_final: 0.8983 (tm-30) REVERT: p 27 LYS cc_start: 0.9344 (tttt) cc_final: 0.9057 (ptmm) REVERT: gA 110 GLU cc_start: 0.9591 (tt0) cc_final: 0.9105 (tp30) REVERT: gA 119 LEU cc_start: 0.9292 (mt) cc_final: 0.9088 (mt) REVERT: gA 120 GLU cc_start: 0.9647 (mt-10) cc_final: 0.9095 (mt-10) REVERT: gA 124 GLU cc_start: 0.8697 (pp20) cc_final: 0.8390 (pp20) REVERT: gA 125 ILE cc_start: 0.9482 (mm) cc_final: 0.9130 (mm) REVERT: gA 127 LYS cc_start: 0.9397 (tppp) cc_final: 0.9103 (tppp) REVERT: q 6 GLU cc_start: 0.9192 (tp30) cc_final: 0.8838 (tp30) REVERT: q 8 ASP cc_start: 0.9589 (m-30) cc_final: 0.9366 (m-30) REVERT: q 24 GLU cc_start: 0.9018 (tm-30) cc_final: 0.8695 (tm-30) REVERT: q 27 LYS cc_start: 0.9111 (tttt) cc_final: 0.8826 (ptmm) REVERT: hA 106 GLU cc_start: 0.9514 (tp30) cc_final: 0.9119 (tp30) REVERT: hA 110 GLU cc_start: 0.9604 (tt0) cc_final: 0.8957 (tp30) REVERT: hA 117 LYS cc_start: 0.9778 (mttt) cc_final: 0.9386 (mmmm) REVERT: hA 120 GLU cc_start: 0.9516 (mt-10) cc_final: 0.8870 (mt-10) REVERT: hA 124 GLU cc_start: 0.8889 (pp20) cc_final: 0.8198 (pp20) REVERT: hA 125 ILE cc_start: 0.9398 (mm) cc_final: 0.9082 (mm) REVERT: hA 129 GLN cc_start: 0.8760 (pp30) cc_final: 0.8422 (pp30) REVERT: r 6 GLU cc_start: 0.9173 (tp30) cc_final: 0.8503 (tp30) REVERT: r 10 GLU cc_start: 0.9588 (mm-30) cc_final: 0.9190 (mm-30) REVERT: r 13 LYS cc_start: 0.9591 (mttt) cc_final: 0.9315 (mtpp) REVERT: r 24 GLU cc_start: 0.9064 (tm-30) cc_final: 0.8609 (tm-30) REVERT: iA 110 GLU cc_start: 0.9577 (tp30) cc_final: 0.9181 (tp30) REVERT: iA 117 LYS cc_start: 0.9726 (mmmm) cc_final: 0.9481 (mmmm) REVERT: iA 120 GLU cc_start: 0.9370 (mt-10) cc_final: 0.8987 (mt-10) REVERT: iA 125 ILE cc_start: 0.9526 (mm) cc_final: 0.9284 (mm) REVERT: s 6 GLU cc_start: 0.9294 (tp30) cc_final: 0.8534 (tp30) REVERT: s 10 GLU cc_start: 0.9638 (mm-30) cc_final: 0.9219 (mm-30) REVERT: s 20 GLU cc_start: 0.9262 (tm-30) cc_final: 0.9056 (tm-30) REVERT: s 24 GLU cc_start: 0.9115 (tm-30) cc_final: 0.8494 (tm-30) REVERT: jA 106 GLU cc_start: 0.9455 (tp30) cc_final: 0.9146 (tp30) REVERT: jA 120 GLU cc_start: 0.9699 (mt-10) cc_final: 0.9225 (pt0) REVERT: jA 124 GLU cc_start: 0.8881 (pp20) cc_final: 0.8587 (pp20) REVERT: jA 125 ILE cc_start: 0.9522 (mm) cc_final: 0.9200 (mm) REVERT: t 20 GLU cc_start: 0.9294 (tm-30) cc_final: 0.9041 (tm-30) REVERT: kA 106 GLU cc_start: 0.9569 (tp30) cc_final: 0.9286 (tp30) REVERT: kA 117 LYS cc_start: 0.9780 (mmmm) cc_final: 0.9475 (mtpp) REVERT: kA 120 GLU cc_start: 0.9587 (mt-10) cc_final: 0.8986 (mt-10) REVERT: kA 124 GLU cc_start: 0.9457 (mm-30) cc_final: 0.9202 (mm-30) REVERT: u 6 GLU cc_start: 0.9174 (tp30) cc_final: 0.8303 (tp30) REVERT: u 8 ASP cc_start: 0.9666 (m-30) cc_final: 0.9384 (m-30) REVERT: u 10 GLU cc_start: 0.9544 (mm-30) cc_final: 0.9083 (mm-30) REVERT: u 15 TYR cc_start: 0.9489 (t80) cc_final: 0.9216 (t80) REVERT: u 19 LEU cc_start: 0.9332 (mm) cc_final: 0.9073 (mm) REVERT: u 20 GLU cc_start: 0.9184 (tm-30) cc_final: 0.8912 (tm-30) REVERT: lA 106 GLU cc_start: 0.9119 (pm20) cc_final: 0.8771 (pm20) REVERT: lA 110 GLU cc_start: 0.9598 (tt0) cc_final: 0.9034 (tp30) REVERT: lA 120 GLU cc_start: 0.9667 (mt-10) cc_final: 0.9043 (mt-10) REVERT: lA 124 GLU cc_start: 0.9346 (tm-30) cc_final: 0.9088 (tm-30) REVERT: lA 127 LYS cc_start: 0.9415 (tppp) cc_final: 0.9183 (tppp) REVERT: v 6 GLU cc_start: 0.9293 (tp30) cc_final: 0.8529 (tp30) REVERT: v 10 GLU cc_start: 0.9666 (mm-30) cc_final: 0.8928 (mm-30) REVERT: v 13 LYS cc_start: 0.9746 (mttt) cc_final: 0.9464 (mtpp) REVERT: v 24 GLU cc_start: 0.9243 (tm-30) cc_final: 0.8863 (tm-30) REVERT: mA 106 GLU cc_start: 0.9643 (tp30) cc_final: 0.9430 (tp30) REVERT: w 8 ASP cc_start: 0.9771 (m-30) cc_final: 0.9550 (m-30) REVERT: nA 110 GLU cc_start: 0.9579 (mt-10) cc_final: 0.9184 (tp30) REVERT: nA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9522 (mmmm) REVERT: nA 120 GLU cc_start: 0.9583 (mt-10) cc_final: 0.9124 (mt-10) REVERT: nA 127 LYS cc_start: 0.9393 (tppp) cc_final: 0.9106 (mmtt) REVERT: x 10 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9390 (mm-30) REVERT: x 24 GLU cc_start: 0.9603 (tp30) cc_final: 0.8991 (tm-30) REVERT: oA 106 GLU cc_start: 0.9667 (tp30) cc_final: 0.9426 (tp30) REVERT: oA 110 GLU cc_start: 0.9461 (tt0) cc_final: 0.9093 (tp30) REVERT: y 10 GLU cc_start: 0.9642 (mm-30) cc_final: 0.9393 (mm-30) REVERT: y 13 LYS cc_start: 0.9676 (mttt) cc_final: 0.9435 (mtpp) REVERT: y 24 GLU cc_start: 0.9480 (tm-30) cc_final: 0.9064 (tm-30) REVERT: pA 110 GLU cc_start: 0.9563 (tp30) cc_final: 0.9202 (tp30) REVERT: pA 117 LYS cc_start: 0.9786 (mttt) cc_final: 0.9462 (mmmm) REVERT: pA 120 GLU cc_start: 0.9678 (mt-10) cc_final: 0.9275 (pt0) REVERT: pA 127 LYS cc_start: 0.9428 (tppp) cc_final: 0.9153 (mptt) REVERT: z 6 GLU cc_start: 0.9575 (mm-30) cc_final: 0.8485 (mm-30) REVERT: z 10 GLU cc_start: 0.9676 (mm-30) cc_final: 0.9015 (mm-30) REVERT: qA 110 GLU cc_start: 0.9497 (tt0) cc_final: 0.8972 (tp30) REVERT: qA 120 GLU cc_start: 0.9410 (mt-10) cc_final: 0.8922 (tp30) REVERT: qA 125 ILE cc_start: 0.9578 (mm) cc_final: 0.9262 (pt) REVERT: 1 8 ASP cc_start: 0.9796 (m-30) cc_final: 0.9588 (m-30) REVERT: 1 10 GLU cc_start: 0.9612 (mm-30) cc_final: 0.9368 (mm-30) REVERT: 1 24 GLU cc_start: 0.9538 (tp30) cc_final: 0.8894 (tm-30) REVERT: 1 27 LYS cc_start: 0.9414 (tttt) cc_final: 0.9002 (ptmm) REVERT: rA 110 GLU cc_start: 0.9642 (tp30) cc_final: 0.9223 (tp30) REVERT: rA 120 GLU cc_start: 0.9638 (mt-10) cc_final: 0.9323 (mt-10) REVERT: rA 127 LYS cc_start: 0.9532 (tppp) cc_final: 0.9168 (mmtt) outliers start: 0 outliers final: 0 residues processed: 1314 average time/residue: 0.3548 time to fit residues: 707.6998 Evaluate side-chains 1133 residues out of total 2226 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1133 time to evaluate : 2.596 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 212 random chunks: chunk 179 optimal weight: 0.9990 chunk 51 optimal weight: 2.9990 chunk 155 optimal weight: 7.9990 chunk 24 optimal weight: 9.9990 chunk 46 optimal weight: 9.9990 chunk 168 optimal weight: 0.9990 chunk 70 optimal weight: 9.9990 chunk 172 optimal weight: 6.9990 chunk 21 optimal weight: 5.9990 chunk 31 optimal weight: 0.9980 chunk 147 optimal weight: 3.9990 overall best weight: 1.9988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 3 122 HIS ** BA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3108 r_free = 0.3108 target = 0.050190 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 36)----------------| | r_work = 0.2751 r_free = 0.2751 target = 0.035827 restraints weight = 101075.882| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 34)----------------| | r_work = 0.2806 r_free = 0.2806 target = 0.037506 restraints weight = 57924.449| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 28)----------------| | r_work = 0.2840 r_free = 0.2840 target = 0.038621 restraints weight = 39472.593| |-----------------------------------------------------------------------------| r_work (final): 0.2850 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8716 moved from start: 0.5336 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.048 23956 Z= 0.194 Angle : 0.558 9.424 32118 Z= 0.309 Chirality : 0.034 0.151 3922 Planarity : 0.002 0.017 4028 Dihedral : 5.564 52.573 3180 Min Nonbonded Distance : 2.354 Molprobity Statistics. All-atom Clashscore : 9.20 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.31 % Favored : 99.69 % Rotamer: Outliers : 0.00 % Allowed : 0.22 % Favored : 99.78 % 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: 4.73 (0.13), residues: 2862 helix: 3.06 (0.08), residues: 2862 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.012 0.001 HIS 2 122 TYR 0.038 0.002 TYR R 15 =============================================================================== Job complete usr+sys time: 10112.95 seconds wall clock time: 176 minutes 34.32 seconds (10594.32 seconds total)