Starting phenix.real_space_refine on Tue Mar 19 05:35:42 2024 by dcliebschner =============================================================================== Processing files: ------------------------------------------------------------------------------- Found model, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/03_2024/6wl9_21818.pdb Found real_map, /net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/03_2024/6wl9_21818.map Processing PHIL parameters: ------------------------------------------------------------------------------- Adding command-line PHIL: ------------------------- refinement.macro_cycles=10 scattering_table=electron resolution=4.2 write_initial_geo_file=False Final processed PHIL parameters: ------------------------------------------------------------------------------- data_manager { real_map_files = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/03_2024/6wl9_21818.map" default_real_map = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/03_2024/6wl9_21818.map" model { file = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/03_2024/6wl9_21818.pdb" } default_model = "/net/marbles/raid1/dorothee/rerefine/cryoem/data_no_H/6wl9_21818/03_2024/6wl9_21818.pdb" } resolution = 4.2 write_initial_geo_file = False refinement { macro_cycles = 10 } qi { qm_restraints { package { program = *test } } } Starting job =============================================================================== ------------------------------------------------------------------------------- Citation: ********* Afonine PV, Poon BK, Read RJ, Sobolev OV, Terwilliger TC, Urzhumtsev A, Adams PD. (2018) Real-space refinement in PHENIX for cryo-EM and crystallography. Acta Cryst. D74:531-544. Validating inputs ------------------------------------------------------------------------------- Processing inputs ***************** Set random seed Set to: 0 Set model cs if undefined Decide on map wrapping Map wrapping is set to: False Normalize map: mean=0, sd=1 Input map: mean= 0.000 sd= 0.003 Set stop_for_unknowns flag Set to: True Assert model is a single copy model Assert all atoms have isotropic ADPs Construct map_model_manager Extract box with map and model Check model and map are aligned Set scattering table Set to: electron Number of scattering types: 3 Type Number sf(0) Gaussians C 15080 2.51 5 N 3848 2.21 5 O 4472 1.98 5 sf(0) = scattering factor at diffraction angle 0. Process input model Symmetric amino acids flipped None Time to flip residues: 0.07s Monomer Library directory: "/net/cci-filer2/raid1/xp/phenix/phenix-dev-5265/modules/chem_data/mon_lib" Total number of atoms: 23400 Number of models: 1 Model: "" Number of chains: 104 Chain: "A" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "0" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "B" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "1" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "C" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "2" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "D" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "3" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "E" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "4" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "F" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "5" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "G" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "6" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "H" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "7" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "I" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "8" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "J" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "9" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "K" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "AA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "L" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "BA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "M" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "CA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "N" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "DA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "O" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "EA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "P" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "FA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Q" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "GA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "R" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "HA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "S" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "IA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "T" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "JA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "U" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "KA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "V" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "LA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "W" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "MA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "X" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "NA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Y" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "OA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "Z" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "PA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "a" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "QA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "b" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "RA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "c" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "SA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "d" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "TA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "e" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "UA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "f" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "VA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "g" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "WA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "h" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "XA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "i" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "YA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "j" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "ZA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "k" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "aA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "l" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "bA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "m" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "cA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "n" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "dA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "o" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "eA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "p" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "fA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "q" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "gA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "r" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "hA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "s" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "iA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "t" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "jA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "u" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "kA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "v" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "lA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "w" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "mA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "x" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "nA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "y" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "oA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "z" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Chain: "pA" Number of atoms: 225 Number of conformers: 1 Conformer: "" Number of residues, atoms: 29, 225 Classifications: {'peptide': 29} Modifications used: {'COO': 1} Link IDs: {'TRANS': 28} Time building chain proxies: 11.71, per 1000 atoms: 0.50 Number of scatterers: 23400 At special positions: 0 Unit cell: (119.88, 119.88, 133.92, 90, 90, 90) Space group: P 1 (No. 1) Number of sites at special positions: 0 Number of scattering types: 3 Type Number sf(0) O 4472 8.00 N 3848 7.00 C 15080 6.00 sf(0) = scattering factor at diffraction angle 0. Number of disulfides: simple=0, symmetry=0 Automatic linking Parameters for automatic linking Linking & cutoffs Metal : Auto - 3.50 Amino acid : False - 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: 10.12 Conformation dependent library (CDL) restraints added in 4.7 seconds 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. Adding C-beta torsion restraints... Number of C-beta restraints generated: 6032 Finding SS restraints... Secondary structure from input PDB file: 104 helices and 0 sheets defined 96.6% alpha, 0.0% beta 0 base pairs and 0 stacking pairs defined. Time for finding SS restraints: 1.83 Creating SS restraints... Processing helix chain 'A' and resid 1 through 29 removed outlier: 3.714A pdb=" N LEU A 5 " --> pdb=" O GLN A 1 " (cutoff:3.500A) Processing helix chain '0' and resid 102 through 129 Processing helix chain 'B' and resid 2 through 29 Processing helix chain '1' and resid 102 through 129 Processing helix chain 'C' and resid 2 through 29 Processing helix chain '2' and resid 102 through 129 Processing helix chain 'D' and resid 2 through 29 Processing helix chain '3' and resid 102 through 129 Processing helix chain 'E' and resid 2 through 29 Processing helix chain '4' and resid 102 through 129 Processing helix chain 'F' and resid 2 through 29 Processing helix chain '5' and resid 102 through 129 Processing helix chain 'G' and resid 2 through 29 Processing helix chain '6' and resid 102 through 129 Processing helix chain 'H' and resid 2 through 29 Processing helix chain '7' and resid 102 through 129 Processing helix chain 'I' and resid 2 through 29 Processing helix chain '8' and resid 102 through 129 Processing helix chain 'J' and resid 2 through 29 Processing helix chain '9' and resid 102 through 129 Processing helix chain 'K' and resid 2 through 29 Processing helix chain 'AA' and resid 102 through 129 Processing helix chain 'L' and resid 2 through 29 Processing helix chain 'BA' and resid 102 through 129 Processing helix chain 'M' and resid 2 through 29 Processing helix chain 'CA' and resid 102 through 129 Processing helix chain 'N' and resid 2 through 29 Processing helix chain 'DA' and resid 102 through 129 Processing helix chain 'O' and resid 2 through 29 Processing helix chain 'EA' and resid 102 through 129 Processing helix chain 'P' and resid 2 through 29 Processing helix chain 'FA' and resid 102 through 129 Processing helix chain 'Q' and resid 2 through 29 Processing helix chain 'GA' and resid 102 through 129 Processing helix chain 'R' and resid 2 through 29 Processing helix chain 'HA' and resid 102 through 129 Processing helix chain 'S' and resid 2 through 29 Processing helix chain 'IA' and resid 102 through 129 Processing helix chain 'T' and resid 2 through 29 Processing helix chain 'JA' and resid 102 through 129 Processing helix chain 'U' and resid 2 through 29 Processing helix chain 'KA' and resid 102 through 129 Processing helix chain 'V' and resid 2 through 29 Processing helix chain 'LA' and resid 102 through 129 Processing helix chain 'W' and resid 2 through 29 Processing helix chain 'MA' and resid 102 through 129 Processing helix chain 'X' and resid 2 through 29 Processing helix chain 'NA' and resid 102 through 129 Processing helix chain 'Y' and resid 2 through 29 Processing helix chain 'OA' and resid 102 through 129 Processing helix chain 'Z' and resid 2 through 29 Processing helix chain 'PA' and resid 102 through 129 Processing helix chain 'a' and resid 2 through 29 Processing helix chain 'QA' and resid 102 through 129 Processing helix chain 'b' and resid 2 through 29 Processing helix chain 'RA' and resid 102 through 129 Processing helix chain 'c' and resid 2 through 29 Processing helix chain 'SA' and resid 102 through 129 Processing helix chain 'd' and resid 2 through 29 Processing helix chain 'TA' and resid 102 through 129 Processing helix chain 'e' and resid 2 through 29 Processing helix chain 'UA' and resid 102 through 129 Processing helix chain 'f' and resid 2 through 29 Processing helix chain 'VA' and resid 102 through 129 Processing helix chain 'g' and resid 2 through 29 Processing helix chain 'WA' and resid 102 through 129 Processing helix chain 'h' and resid 2 through 29 Processing helix chain 'XA' and resid 102 through 129 Processing helix chain 'i' and resid 2 through 29 Processing helix chain 'YA' and resid 102 through 129 Processing helix chain 'j' and resid 2 through 29 Processing helix chain 'ZA' and resid 102 through 129 Processing helix chain 'k' and resid 2 through 29 Processing helix chain 'aA' and resid 102 through 129 Processing helix chain 'l' and resid 2 through 29 Processing helix chain 'bA' and resid 102 through 129 Processing helix chain 'm' and resid 2 through 29 Processing helix chain 'cA' and resid 102 through 129 Processing helix chain 'n' and resid 2 through 29 Processing helix chain 'dA' and resid 102 through 129 Processing helix chain 'o' and resid 2 through 29 Processing helix chain 'eA' and resid 102 through 129 Processing helix chain 'p' and resid 2 through 29 Processing helix chain 'fA' and resid 102 through 129 Processing helix chain 'q' and resid 2 through 29 Processing helix chain 'gA' and resid 102 through 129 Processing helix chain 'r' and resid 2 through 29 Processing helix chain 'hA' and resid 102 through 129 Processing helix chain 's' and resid 2 through 29 Processing helix chain 'iA' and resid 102 through 129 Processing helix chain 't' and resid 2 through 29 Processing helix chain 'jA' and resid 102 through 129 Processing helix chain 'u' and resid 2 through 29 Processing helix chain 'kA' and resid 102 through 129 Processing helix chain 'v' and resid 2 through 29 Processing helix chain 'lA' and resid 102 through 129 Processing helix chain 'w' and resid 2 through 29 Processing helix chain 'mA' and resid 102 through 129 Processing helix chain 'x' and resid 2 through 29 Processing helix chain 'nA' and resid 102 through 129 Processing helix chain 'y' and resid 2 through 29 Processing helix chain 'oA' and resid 102 through 129 Processing helix chain 'z' and resid 2 through 29 Processing helix chain 'pA' and resid 102 through 129 2496 hydrogen bonds defined for protein. 7488 hydrogen bond angles defined for protein. Restraints generated for nucleic acids: 0 hydrogen bonds 0 hydrogen bond angles 0 basepair planarities 0 basepair parallelities 0 stacking parallelities Total time for adding SS restraints: 8.49 Time building geometry restraints manager: 10.73 seconds NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Histogram of bond lengths: 1.22 - 1.29: 4368 1.29 - 1.35: 3328 1.35 - 1.41: 1040 1.41 - 1.48: 3016 1.48 - 1.54: 11752 Bond restraints: 23504 Sorted by residual: bond pdb=" CA ILEDA 111 " pdb=" C ILEDA 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 8.05e-01 bond pdb=" CA ILE 8 111 " pdb=" C ILE 8 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.94e-01 bond pdb=" CA ILE 0 111 " pdb=" C ILE 0 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.85e-01 bond pdb=" CA ILEdA 111 " pdb=" C ILEdA 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.81e-01 bond pdb=" CA ILEKA 111 " pdb=" C ILEKA 111 " ideal model delta sigma weight residual 1.524 1.514 0.010 1.16e-02 7.43e+03 7.78e-01 ... (remaining 23499 not shown) Histogram of bond angle deviations from ideal: 106.01 - 111.07: 11490 111.07 - 116.14: 4770 116.14 - 121.21: 10586 121.21 - 126.28: 4562 126.28 - 131.34: 104 Bond angle restraints: 31512 Sorted by residual: angle pdb=" C GLNaA 101 " pdb=" N ALAaA 102 " pdb=" CA ALAaA 102 " ideal model delta sigma weight residual 120.38 122.78 -2.40 1.46e+00 4.69e-01 2.70e+00 angle pdb=" C GLNcA 101 " pdb=" N ALAcA 102 " pdb=" CA ALAcA 102 " ideal model delta sigma weight residual 120.38 122.78 -2.40 1.46e+00 4.69e-01 2.69e+00 angle pdb=" C GLNBA 101 " pdb=" N ALABA 102 " pdb=" CA ALABA 102 " ideal model delta sigma weight residual 120.38 122.77 -2.39 1.46e+00 4.69e-01 2.69e+00 angle pdb=" C GLNYA 101 " pdb=" N ALAYA 102 " pdb=" CA ALAYA 102 " ideal model delta sigma weight residual 120.38 122.77 -2.39 1.46e+00 4.69e-01 2.69e+00 angle pdb=" C GLNfA 101 " pdb=" N ALAfA 102 " pdb=" CA ALAfA 102 " ideal model delta sigma weight residual 120.38 122.77 -2.39 1.46e+00 4.69e-01 2.68e+00 ... (remaining 31507 not shown) Histogram of dihedral angle deviations from ideal: 0.00 - 11.23: 12636 11.23 - 22.46: 1352 22.46 - 33.69: 728 33.69 - 44.92: 156 44.92 - 56.15: 104 Dihedral angle restraints: 14976 sinusoidal: 5928 harmonic: 9048 Sorted by residual: dihedral pdb=" N LYS i 17 " pdb=" CA LYS i 17 " pdb=" CB LYS i 17 " pdb=" CG LYS i 17 " ideal model delta sinusoidal sigma weight residual 180.00 -140.24 -39.76 3 1.50e+01 4.44e-03 7.06e+00 dihedral pdb=" N LYS J 17 " pdb=" CA LYS J 17 " pdb=" CB LYS J 17 " pdb=" CG LYS J 17 " ideal model delta sinusoidal sigma weight residual -180.00 -140.24 -39.76 3 1.50e+01 4.44e-03 7.06e+00 dihedral pdb=" N LYS f 17 " pdb=" CA LYS f 17 " pdb=" CB LYS f 17 " pdb=" CG LYS f 17 " ideal model delta sinusoidal sigma weight residual -180.00 -140.24 -39.76 3 1.50e+01 4.44e-03 7.06e+00 ... (remaining 14973 not shown) Histogram of chiral volume deviations from ideal: 0.000 - 0.023: 2187 0.023 - 0.046: 673 0.046 - 0.068: 556 0.068 - 0.091: 273 0.091 - 0.114: 159 Chirality restraints: 3848 Sorted by residual: chirality pdb=" CA ILE A 11 " pdb=" N ILE A 11 " pdb=" C ILE A 11 " pdb=" CB ILE A 11 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.11 2.00e-01 2.50e+01 3.25e-01 chirality pdb=" CA ILE k 11 " pdb=" N ILE k 11 " pdb=" C ILE k 11 " pdb=" CB ILE k 11 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.11 2.00e-01 2.50e+01 3.24e-01 chirality pdb=" CA ILE V 11 " pdb=" N ILE V 11 " pdb=" C ILE V 11 " pdb=" CB ILE V 11 " both_signs ideal model delta sigma weight residual False 2.43 2.55 -0.11 2.00e-01 2.50e+01 3.22e-01 ... (remaining 3845 not shown) Planarity restraints: 3952 Sorted by residual: delta sigma weight rms_deltas residual plane pdb=" CA ALA Z 23 " 0.003 2.00e-02 2.50e+03 5.73e-03 3.28e-01 pdb=" C ALA Z 23 " -0.010 2.00e-02 2.50e+03 pdb=" O ALA Z 23 " 0.004 2.00e-02 2.50e+03 pdb=" N GLU Z 24 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA p 23 " 0.003 2.00e-02 2.50e+03 5.73e-03 3.28e-01 pdb=" C ALA p 23 " -0.010 2.00e-02 2.50e+03 pdb=" O ALA p 23 " 0.004 2.00e-02 2.50e+03 pdb=" N GLU p 24 " 0.003 2.00e-02 2.50e+03 delta sigma weight rms_deltas residual plane pdb=" CA ALA w 23 " -0.003 2.00e-02 2.50e+03 5.70e-03 3.25e-01 pdb=" C ALA w 23 " 0.010 2.00e-02 2.50e+03 pdb=" O ALA w 23 " -0.004 2.00e-02 2.50e+03 pdb=" N GLU w 24 " -0.003 2.00e-02 2.50e+03 ... (remaining 3949 not shown) Histogram of nonbonded interaction distances: 2.05 - 2.62: 225 2.62 - 3.19: 25803 3.19 - 3.76: 38702 3.76 - 4.33: 53045 4.33 - 4.90: 73527 Nonbonded interactions: 191302 Sorted by model distance: nonbonded pdb=" O GLN H 29 " pdb=" N ALA d 2 " model vdw 2.052 2.520 nonbonded pdb=" O GLN K 29 " pdb=" N GLN L 1 " model vdw 2.098 2.520 nonbonded pdb=" O GLN B 29 " pdb=" N ALA X 2 " model vdw 2.114 2.520 nonbonded pdb=" N GLN Y 1 " pdb=" O GLN u 29 " model vdw 2.133 2.520 nonbonded pdb=" O GLN b 29 " pdb=" N GLN x 1 " model vdw 2.161 2.520 ... (remaining 191297 not shown) NOTE: a complete listing of the restraints can be obtained by requesting output of .geo file. Find NCS groups from input model Found NCS groups: ncs_group { reference = chain '0' selection = chain '1' selection = chain '2' selection = chain '3' selection = chain '4' selection = chain '5' selection = chain '6' selection = chain '7' selection = chain '8' selection = chain '9' selection = chain 'A' selection = chain 'AA' selection = chain 'B' selection = chain 'BA' selection = chain 'C' selection = chain 'CA' selection = chain 'D' selection = chain 'DA' selection = chain 'E' selection = chain 'EA' selection = chain 'F' selection = chain 'FA' selection = chain 'G' selection = chain 'GA' selection = chain 'H' selection = chain 'HA' selection = chain 'I' selection = chain 'IA' selection = chain 'J' selection = chain 'JA' selection = chain 'K' selection = chain 'KA' selection = chain 'L' selection = chain 'LA' selection = chain 'M' selection = chain 'MA' selection = chain 'N' selection = chain 'NA' selection = chain 'O' selection = chain 'OA' selection = chain 'P' selection = chain 'PA' selection = chain 'Q' selection = chain 'QA' selection = chain 'R' selection = chain 'RA' selection = chain 'S' selection = chain 'SA' selection = chain 'T' selection = chain 'TA' selection = chain 'U' selection = chain 'UA' selection = chain 'V' selection = chain 'VA' selection = chain 'W' selection = chain 'WA' selection = chain 'X' selection = chain 'XA' selection = chain 'Y' selection = chain 'YA' selection = chain 'Z' selection = chain 'ZA' selection = chain 'a' selection = chain 'aA' selection = chain 'b' selection = chain 'bA' selection = chain 'c' selection = chain 'cA' selection = chain 'd' selection = chain 'dA' selection = chain 'e' selection = chain 'eA' selection = chain 'f' selection = chain 'fA' selection = chain 'g' selection = chain 'gA' selection = chain 'h' selection = chain 'hA' selection = chain 'i' selection = chain 'iA' selection = chain 'j' selection = chain 'jA' selection = chain 'k' selection = chain 'kA' selection = chain 'l' selection = chain 'lA' selection = chain 'm' selection = chain 'mA' selection = chain 'n' selection = chain 'nA' selection = chain 'o' selection = chain 'oA' selection = chain 'p' selection = chain 'pA' selection = chain 'q' selection = chain 'r' selection = chain 's' selection = chain 't' selection = chain 'u' selection = chain 'v' selection = chain 'w' selection = chain 'x' selection = chain 'y' selection = chain 'z' } Set up NCS constraints No NCS constraints will be used in refinement. Set refine NCS operators Adjust number of macro_cycles Number of macro_cycles: 10 Reset NCS operators Extract rigid body selections Check and reset occupancies Occupancies: min=1.00 max=1.00 mean=1.00 Load rotamer database and sin/cos tables Set ADP refinement strategy ADPs will be refined as group one per residue Make a string to write initial .geo file Internal consistency checks Time: Set random seed: 0.000 Set model cs if undefined: 0.000 Decide on map wrapping: 0.000 Normalize map: mean=0, sd=1: 2.360 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: 7.970 Check model and map are aligned: 0.370 Set scattering table: 0.220 Process input model: 61.390 Find NCS groups from input model: 1.930 Set up NCS constraints: 0.610 Set refine NCS operators: 0.000 Adjust number of macro_cycles: 0.000 Reset NCS operators: 0.000 Extract rigid body selections: 0.000 Check and reset occupancies: 0.010 Load rotamer database and sin/cos tables:2.830 Set ADP refinement strategy: 0.000 Make a string to write initial .geo file:0.000 Internal consistency checks: 0.000 Total: 77.710 ------------------------------------------------------------------------------- Set refinement monitor ********************** ------------------------------------------------------------------------------- Setup refinement engine *********************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8803 moved from start: 0.0000 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.006 0.025 23504 Z= 0.385 Angle : 0.530 2.806 31512 Z= 0.341 Chirality : 0.041 0.114 3848 Planarity : 0.002 0.006 3952 Dihedral : 13.185 56.148 8944 Min Nonbonded Distance : 2.052 Molprobity Statistics. All-atom Clashscore : 24.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 1.85 % Favored : 98.15 % Rotamer: Outliers : 0.00 % Allowed : 11.90 % Favored : 88.10 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 1.21 (0.13), residues: 2808 helix: 0.89 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HIShA 122 TYR 0.003 0.001 TYR U 15 *********************** REFINEMENT MACRO_CYCLE 1 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1521 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1521 time to evaluate : 4.441 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 13 LYS cc_start: 0.9640 (mtpt) cc_final: 0.9330 (mtmm) REVERT: A 24 GLU cc_start: 0.9549 (tp30) cc_final: 0.9183 (tm-30) REVERT: 0 113 LYS cc_start: 0.9689 (mttt) cc_final: 0.9437 (mtpp) REVERT: 0 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9532 (mmmm) REVERT: 0 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9145 (mt) REVERT: 0 125 ILE cc_start: 0.9333 (mm) cc_final: 0.9086 (pt) REVERT: B 13 LYS cc_start: 0.9690 (mtpt) cc_final: 0.9442 (mtmm) REVERT: B 15 TYR cc_start: 0.9603 (t80) cc_final: 0.9356 (t80) REVERT: B 20 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9161 (tm-30) REVERT: B 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.8842 (tm-30) REVERT: 1 117 LYS cc_start: 0.9640 (mttm) cc_final: 0.9338 (mmmm) REVERT: 1 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9378 (mt) REVERT: C 13 LYS cc_start: 0.9702 (mtpt) cc_final: 0.9392 (mtmm) REVERT: C 27 LYS cc_start: 0.9738 (tttt) cc_final: 0.9413 (ttpp) REVERT: 2 110 GLU cc_start: 0.9542 (tt0) cc_final: 0.9311 (mt-10) REVERT: 2 113 LYS cc_start: 0.9735 (mttt) cc_final: 0.9480 (mtmm) REVERT: 2 117 LYS cc_start: 0.9645 (mttm) cc_final: 0.9399 (mmmm) REVERT: 2 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9419 (mt) REVERT: D 13 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9382 (mtmm) REVERT: D 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9132 (tm-30) REVERT: D 27 LYS cc_start: 0.9642 (tttt) cc_final: 0.9440 (ptmm) REVERT: 3 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.9348 (mt-10) REVERT: 3 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9461 (mtpp) REVERT: 3 119 LEU cc_start: 0.9674 (mt) cc_final: 0.9459 (mt) REVERT: E 6 LYS cc_start: 0.9689 (mttt) cc_final: 0.9269 (mtmm) REVERT: E 10 GLU cc_start: 0.9590 (tp30) cc_final: 0.9205 (mm-30) REVERT: E 15 TYR cc_start: 0.9682 (t80) cc_final: 0.9454 (t80) REVERT: E 24 GLU cc_start: 0.9569 (tp30) cc_final: 0.9310 (tm-30) REVERT: E 27 LYS cc_start: 0.9558 (tttt) cc_final: 0.9250 (ptmm) REVERT: 4 106 LYS cc_start: 0.9542 (ptpt) cc_final: 0.9245 (ptpp) REVERT: 4 110 GLU cc_start: 0.9580 (tt0) cc_final: 0.9374 (mt-10) REVERT: 4 119 LEU cc_start: 0.9660 (mt) cc_final: 0.9384 (mt) REVERT: F 13 LYS cc_start: 0.9509 (mtpt) cc_final: 0.9254 (mtmm) REVERT: F 27 LYS cc_start: 0.9375 (tttt) cc_final: 0.9086 (ptmm) REVERT: 5 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9462 (mtmm) REVERT: 5 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9374 (mmmm) REVERT: 5 125 ILE cc_start: 0.9240 (mm) cc_final: 0.8989 (pt) REVERT: G 20 GLU cc_start: 0.9421 (tm-30) cc_final: 0.9182 (tm-30) REVERT: G 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.9153 (tm-30) REVERT: 6 113 LYS cc_start: 0.9668 (mttt) cc_final: 0.9457 (mtpp) REVERT: 6 119 LEU cc_start: 0.9604 (mt) cc_final: 0.9332 (mt) REVERT: 6 125 ILE cc_start: 0.9327 (mm) cc_final: 0.9110 (pt) REVERT: H 13 LYS cc_start: 0.9563 (mtpt) cc_final: 0.9214 (mtmm) REVERT: H 20 GLU cc_start: 0.9457 (tm-30) cc_final: 0.9196 (tm-30) REVERT: H 24 GLU cc_start: 0.9540 (tp30) cc_final: 0.9239 (tm-30) REVERT: 7 106 LYS cc_start: 0.9583 (ptpt) cc_final: 0.9236 (ptpp) REVERT: 7 110 GLU cc_start: 0.9614 (tt0) cc_final: 0.9327 (mt-10) REVERT: 7 119 LEU cc_start: 0.9666 (mt) cc_final: 0.9409 (mt) REVERT: I 13 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9442 (mtmm) REVERT: I 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9061 (tm-30) REVERT: I 24 GLU cc_start: 0.9498 (tp30) cc_final: 0.8858 (tm-30) REVERT: 8 117 LYS cc_start: 0.9625 (mttm) cc_final: 0.9355 (mmmm) REVERT: J 10 GLU cc_start: 0.9606 (tp30) cc_final: 0.9355 (mm-30) REVERT: J 20 GLU cc_start: 0.9409 (tm-30) cc_final: 0.9036 (tm-30) REVERT: J 24 GLU cc_start: 0.9479 (tp30) cc_final: 0.8960 (tm-30) REVERT: 9 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9430 (mmmm) REVERT: 9 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9286 (mt) REVERT: 9 125 ILE cc_start: 0.9377 (mm) cc_final: 0.9166 (pt) REVERT: K 13 LYS cc_start: 0.9698 (mtpt) cc_final: 0.9359 (mtmm) REVERT: K 15 TYR cc_start: 0.9665 (t80) cc_final: 0.9450 (t80) REVERT: K 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9227 (mm) REVERT: AA 106 LYS cc_start: 0.9485 (ptpt) cc_final: 0.9196 (ptpp) REVERT: AA 110 GLU cc_start: 0.9570 (tt0) cc_final: 0.9328 (mt-10) REVERT: AA 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9504 (mmmm) REVERT: AA 119 LEU cc_start: 0.9639 (mt) cc_final: 0.9357 (mt) REVERT: AA 125 ILE cc_start: 0.9363 (mm) cc_final: 0.9108 (pt) REVERT: L 10 GLU cc_start: 0.9585 (tp30) cc_final: 0.9089 (mm-30) REVERT: L 20 GLU cc_start: 0.9481 (tm-30) cc_final: 0.9244 (tm-30) REVERT: L 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9228 (tm-30) REVERT: L 27 LYS cc_start: 0.9392 (tttt) cc_final: 0.9082 (ptmm) REVERT: BA 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9486 (mtpp) REVERT: BA 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9345 (mmmm) REVERT: BA 119 LEU cc_start: 0.9620 (mt) cc_final: 0.9360 (mt) REVERT: BA 125 ILE cc_start: 0.9351 (mm) cc_final: 0.9146 (pt) REVERT: M 6 LYS cc_start: 0.9540 (mttt) cc_final: 0.9174 (mtmm) REVERT: M 10 GLU cc_start: 0.9616 (tp30) cc_final: 0.8988 (mm-30) REVERT: M 13 LYS cc_start: 0.9620 (mtpt) cc_final: 0.9397 (mtpp) REVERT: M 24 GLU cc_start: 0.9555 (tp30) cc_final: 0.9152 (tm-30) REVERT: M 27 LYS cc_start: 0.9651 (tttt) cc_final: 0.9438 (ptmm) REVERT: CA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9362 (mtmm) REVERT: CA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9440 (mmmm) REVERT: CA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9264 (mt) REVERT: CA 125 ILE cc_start: 0.9403 (mm) cc_final: 0.9178 (pt) REVERT: N 13 LYS cc_start: 0.9714 (mtpt) cc_final: 0.9475 (mtmm) REVERT: N 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.9295 (tm-30) REVERT: DA 106 LYS cc_start: 0.9521 (ptpt) cc_final: 0.9128 (ptmm) REVERT: DA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9373 (mt-10) REVERT: DA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9371 (mtpp) REVERT: DA 117 LYS cc_start: 0.9705 (mttm) cc_final: 0.9445 (mmmm) REVERT: DA 119 LEU cc_start: 0.9618 (mt) cc_final: 0.9349 (mt) REVERT: DA 125 ILE cc_start: 0.9469 (mm) cc_final: 0.9254 (pt) REVERT: O 13 LYS cc_start: 0.9573 (mtpt) cc_final: 0.9312 (mtmm) REVERT: O 24 GLU cc_start: 0.9437 (tp30) cc_final: 0.8963 (tm-30) REVERT: O 27 LYS cc_start: 0.9595 (tttt) cc_final: 0.9392 (ptmm) REVERT: EA 106 LYS cc_start: 0.9649 (ptpt) cc_final: 0.9426 (ptpp) REVERT: P 13 LYS cc_start: 0.9676 (mtpt) cc_final: 0.9380 (mtmm) REVERT: P 19 LEU cc_start: 0.9670 (mm) cc_final: 0.9375 (mm) REVERT: P 24 GLU cc_start: 0.9528 (tp30) cc_final: 0.9232 (tm-30) REVERT: P 27 LYS cc_start: 0.9589 (tttt) cc_final: 0.9266 (ptmm) REVERT: FA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9321 (mtmm) REVERT: FA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9403 (mmmm) REVERT: FA 119 LEU cc_start: 0.9674 (mt) cc_final: 0.9470 (mt) REVERT: Q 20 GLU cc_start: 0.9439 (tm-30) cc_final: 0.9235 (tm-30) REVERT: Q 24 GLU cc_start: 0.9483 (tp30) cc_final: 0.9218 (tm-30) REVERT: GA 113 LYS cc_start: 0.9628 (mttt) cc_final: 0.9376 (mtpp) REVERT: GA 117 LYS cc_start: 0.9711 (mttm) cc_final: 0.9438 (mmmm) REVERT: GA 119 LEU cc_start: 0.9603 (mt) cc_final: 0.9336 (mt) REVERT: R 20 GLU cc_start: 0.9420 (tm-30) cc_final: 0.9216 (tm-30) REVERT: HA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9482 (mtpp) REVERT: HA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9433 (mmmm) REVERT: S 13 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9284 (mtmm) REVERT: S 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9282 (tm-30) REVERT: IA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9394 (mmmm) REVERT: IA 119 LEU cc_start: 0.9573 (mt) cc_final: 0.9302 (mt) REVERT: T 20 GLU cc_start: 0.9475 (tm-30) cc_final: 0.9274 (tm-30) REVERT: JA 106 LYS cc_start: 0.9638 (ptpt) cc_final: 0.9296 (ptpp) REVERT: JA 110 GLU cc_start: 0.9583 (tt0) cc_final: 0.9377 (mt-10) REVERT: JA 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9438 (mtpp) REVERT: JA 119 LEU cc_start: 0.9664 (mt) cc_final: 0.9414 (mt) REVERT: U 6 LYS cc_start: 0.9640 (mttt) cc_final: 0.9118 (mtmm) REVERT: U 10 GLU cc_start: 0.9575 (tp30) cc_final: 0.9151 (mm-30) REVERT: U 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9173 (tm-30) REVERT: U 27 LYS cc_start: 0.9614 (tttt) cc_final: 0.9230 (ttpp) REVERT: KA 106 LYS cc_start: 0.9720 (ptpt) cc_final: 0.9435 (ptpp) REVERT: KA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9390 (mtmm) REVERT: V 6 LYS cc_start: 0.9686 (mttt) cc_final: 0.9067 (mtpp) REVERT: V 10 GLU cc_start: 0.9581 (tp30) cc_final: 0.8977 (mm-30) REVERT: V 24 GLU cc_start: 0.9481 (tp30) cc_final: 0.9063 (tm-30) REVERT: V 27 LYS cc_start: 0.9582 (tttt) cc_final: 0.9363 (ptmm) REVERT: LA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9219 (mt-10) REVERT: LA 113 LYS cc_start: 0.9549 (mttt) cc_final: 0.9323 (mtmm) REVERT: LA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9285 (mt) REVERT: W 13 LYS cc_start: 0.9669 (mtpt) cc_final: 0.9418 (mtmm) REVERT: W 24 GLU cc_start: 0.9438 (tp30) cc_final: 0.9148 (tm-30) REVERT: W 27 LYS cc_start: 0.9595 (tttt) cc_final: 0.9388 (ptmm) REVERT: MA 113 LYS cc_start: 0.9609 (mttt) cc_final: 0.9296 (mtmm) REVERT: MA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9491 (mmmm) REVERT: MA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9259 (mt) REVERT: MA 125 ILE cc_start: 0.9465 (mm) cc_final: 0.9225 (pt) REVERT: X 19 LEU cc_start: 0.9626 (mm) cc_final: 0.9286 (mm) REVERT: X 24 GLU cc_start: 0.9618 (tp30) cc_final: 0.9345 (tm-30) REVERT: X 27 LYS cc_start: 0.9509 (tttt) cc_final: 0.9287 (ptmm) REVERT: NA 113 LYS cc_start: 0.9632 (mttt) cc_final: 0.9395 (mtpp) REVERT: NA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9365 (mmmm) REVERT: NA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9233 (mt) REVERT: Y 20 GLU cc_start: 0.9415 (tm-30) cc_final: 0.9165 (tm-30) REVERT: Y 24 GLU cc_start: 0.9599 (tp30) cc_final: 0.9135 (tm-30) REVERT: OA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9445 (mmmm) REVERT: OA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9243 (mt) REVERT: OA 120 GLU cc_start: 0.9470 (pp20) cc_final: 0.9266 (pp20) REVERT: OA 125 ILE cc_start: 0.9519 (mm) cc_final: 0.9311 (pt) REVERT: Z 13 LYS cc_start: 0.9635 (mtpt) cc_final: 0.9294 (mtmm) REVERT: Z 20 GLU cc_start: 0.9412 (tm-30) cc_final: 0.9135 (tm-30) REVERT: Z 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.9286 (tm-30) REVERT: PA 110 GLU cc_start: 0.9598 (tt0) cc_final: 0.9289 (mt-10) REVERT: PA 113 LYS cc_start: 0.9711 (mttt) cc_final: 0.9381 (mtmm) REVERT: PA 125 ILE cc_start: 0.9363 (mm) cc_final: 0.9151 (pt) REVERT: a 13 LYS cc_start: 0.9595 (mtpt) cc_final: 0.9308 (mtmm) REVERT: a 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9082 (tm-30) REVERT: a 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.8844 (tm-30) REVERT: QA 106 LYS cc_start: 0.9665 (ptpt) cc_final: 0.9360 (ptpp) REVERT: QA 117 LYS cc_start: 0.9692 (mttm) cc_final: 0.9390 (mmmm) REVERT: QA 119 LEU cc_start: 0.9628 (mt) cc_final: 0.9375 (mt) REVERT: b 6 LYS cc_start: 0.9610 (mttt) cc_final: 0.9090 (mtmm) REVERT: b 10 GLU cc_start: 0.9597 (tp30) cc_final: 0.9186 (mm-30) REVERT: b 20 GLU cc_start: 0.9434 (tm-30) cc_final: 0.9169 (tm-30) REVERT: b 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9075 (tm-30) REVERT: b 27 LYS cc_start: 0.9549 (tttt) cc_final: 0.9204 (ptmm) REVERT: RA 106 LYS cc_start: 0.9590 (ptpt) cc_final: 0.9229 (ptpp) REVERT: RA 110 GLU cc_start: 0.9634 (tt0) cc_final: 0.9251 (mt-10) REVERT: RA 117 LYS cc_start: 0.9709 (mttm) cc_final: 0.9487 (mmmm) REVERT: RA 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9292 (mt) REVERT: c 19 LEU cc_start: 0.9620 (mm) cc_final: 0.9375 (mm) REVERT: c 20 GLU cc_start: 0.9432 (tm-30) cc_final: 0.9090 (tm-30) REVERT: c 24 GLU cc_start: 0.9552 (tp30) cc_final: 0.9112 (tp30) REVERT: c 27 LYS cc_start: 0.9561 (tttt) cc_final: 0.9259 (ptmm) REVERT: SA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9488 (mmmm) REVERT: SA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9165 (mt) REVERT: SA 124 GLU cc_start: 0.9708 (mm-30) cc_final: 0.9463 (tm-30) REVERT: d 24 GLU cc_start: 0.9600 (tp30) cc_final: 0.9234 (tm-30) REVERT: TA 113 LYS cc_start: 0.9692 (mttt) cc_final: 0.9421 (mtpp) REVERT: TA 117 LYS cc_start: 0.9713 (mttm) cc_final: 0.9339 (mmmm) REVERT: TA 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9274 (mt) REVERT: TA 125 ILE cc_start: 0.9533 (mm) cc_final: 0.9281 (pt) REVERT: e 10 GLU cc_start: 0.9515 (tp30) cc_final: 0.9285 (mm-30) REVERT: e 19 LEU cc_start: 0.9672 (mm) cc_final: 0.9433 (mm) REVERT: UA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9192 (tp30) REVERT: UA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9417 (mmmm) REVERT: UA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9091 (mt) REVERT: UA 120 GLU cc_start: 0.9383 (pp20) cc_final: 0.9173 (pp20) REVERT: UA 124 GLU cc_start: 0.9622 (mm-30) cc_final: 0.9366 (tm-30) REVERT: f 6 LYS cc_start: 0.9509 (mttt) cc_final: 0.9137 (mtmm) REVERT: f 10 GLU cc_start: 0.9592 (tp30) cc_final: 0.9137 (mm-30) REVERT: f 15 TYR cc_start: 0.9530 (t80) cc_final: 0.9253 (t80) REVERT: f 19 LEU cc_start: 0.9540 (mm) cc_final: 0.9243 (mm) REVERT: f 20 GLU cc_start: 0.9371 (tm-30) cc_final: 0.9004 (tm-30) REVERT: VA 106 LYS cc_start: 0.9595 (ptpt) cc_final: 0.9202 (ptpp) REVERT: VA 113 LYS cc_start: 0.9573 (mttt) cc_final: 0.9269 (mttm) REVERT: VA 119 LEU cc_start: 0.9692 (mt) cc_final: 0.9473 (mt) REVERT: g 6 LYS cc_start: 0.9549 (mttt) cc_final: 0.9034 (mtpp) REVERT: g 10 GLU cc_start: 0.9567 (tp30) cc_final: 0.8968 (mm-30) REVERT: g 24 GLU cc_start: 0.9486 (tp30) cc_final: 0.8959 (tm-30) REVERT: WA 106 LYS cc_start: 0.9678 (ptpt) cc_final: 0.9470 (ptpp) REVERT: WA 113 LYS cc_start: 0.9599 (mttt) cc_final: 0.9376 (mtpp) REVERT: WA 117 LYS cc_start: 0.9673 (mttm) cc_final: 0.9381 (mmmm) REVERT: WA 119 LEU cc_start: 0.9466 (mt) cc_final: 0.9175 (mt) REVERT: WA 120 GLU cc_start: 0.9427 (pp20) cc_final: 0.9193 (pp20) REVERT: WA 124 GLU cc_start: 0.9689 (mm-30) cc_final: 0.9430 (mm-30) REVERT: h 6 LYS cc_start: 0.9589 (mttt) cc_final: 0.9053 (mtmm) REVERT: h 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9044 (mm-30) REVERT: h 19 LEU cc_start: 0.9637 (mm) cc_final: 0.9413 (mm) REVERT: XA 110 GLU cc_start: 0.9637 (tt0) cc_final: 0.9433 (mt-10) REVERT: XA 113 LYS cc_start: 0.9489 (mttt) cc_final: 0.9274 (mtpp) REVERT: XA 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9432 (mmmm) REVERT: XA 119 LEU cc_start: 0.9469 (mt) cc_final: 0.9165 (mt) REVERT: i 15 TYR cc_start: 0.9523 (t80) cc_final: 0.9284 (t80) REVERT: i 24 GLU cc_start: 0.9387 (tp30) cc_final: 0.9012 (tm-30) REVERT: YA 119 LEU cc_start: 0.9394 (mt) cc_final: 0.9073 (mt) REVERT: j 13 LYS cc_start: 0.9658 (mtpt) cc_final: 0.9390 (mtmm) REVERT: j 20 GLU cc_start: 0.9482 (tm-30) cc_final: 0.9185 (tm-30) REVERT: ZA 106 LYS cc_start: 0.9645 (ptpt) cc_final: 0.9282 (ptpp) REVERT: ZA 110 GLU cc_start: 0.9587 (tt0) cc_final: 0.9288 (mt-10) REVERT: ZA 117 LYS cc_start: 0.9669 (mttm) cc_final: 0.9421 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9617 (mt) cc_final: 0.9356 (mt) REVERT: ZA 125 ILE cc_start: 0.9456 (mm) cc_final: 0.9239 (pt) REVERT: k 10 GLU cc_start: 0.9530 (tp30) cc_final: 0.9078 (mm-30) REVERT: k 13 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9189 (mtmm) REVERT: k 17 LYS cc_start: 0.9748 (tttt) cc_final: 0.9544 (tppp) REVERT: k 20 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9028 (tm-30) REVERT: k 24 GLU cc_start: 0.9573 (tp30) cc_final: 0.9244 (tm-30) REVERT: aA 110 GLU cc_start: 0.9646 (tt0) cc_final: 0.9145 (tp30) REVERT: aA 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9453 (mtpp) REVERT: aA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9373 (mmmm) REVERT: aA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9065 (mt) REVERT: aA 120 GLU cc_start: 0.9399 (pp20) cc_final: 0.9198 (pp20) REVERT: l 20 GLU cc_start: 0.9160 (tm-30) cc_final: 0.8603 (tm-30) REVERT: bA 106 LYS cc_start: 0.9681 (ptpt) cc_final: 0.9351 (ptpp) REVERT: bA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9399 (mttp) REVERT: bA 119 LEU cc_start: 0.9657 (mt) cc_final: 0.9453 (mt) REVERT: m 6 LYS cc_start: 0.9478 (mttt) cc_final: 0.9113 (mtmm) REVERT: m 10 GLU cc_start: 0.9573 (tp30) cc_final: 0.9072 (mm-30) REVERT: m 13 LYS cc_start: 0.9572 (mtpt) cc_final: 0.9343 (mtpp) REVERT: m 20 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9113 (tm-30) REVERT: m 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9186 (tm-30) REVERT: cA 113 LYS cc_start: 0.9684 (mttt) cc_final: 0.9427 (mtpp) REVERT: cA 117 LYS cc_start: 0.9706 (mttm) cc_final: 0.9471 (mmmm) REVERT: cA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9161 (mt) REVERT: cA 125 ILE cc_start: 0.9575 (mm) cc_final: 0.9343 (pt) REVERT: n 13 LYS cc_start: 0.9676 (mtpt) cc_final: 0.9425 (mtmm) REVERT: n 19 LEU cc_start: 0.9616 (mm) cc_final: 0.9402 (mm) REVERT: n 20 GLU cc_start: 0.9376 (tm-30) cc_final: 0.9038 (tm-30) REVERT: dA 106 LYS cc_start: 0.9562 (ptpt) cc_final: 0.9282 (ptpp) REVERT: dA 110 GLU cc_start: 0.9588 (tt0) cc_final: 0.9351 (mt-10) REVERT: dA 117 LYS cc_start: 0.9757 (mttm) cc_final: 0.9467 (mmmm) REVERT: dA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9282 (mt) REVERT: dA 124 GLU cc_start: 0.9683 (mm-30) cc_final: 0.9478 (mm-30) REVERT: o 24 GLU cc_start: 0.9604 (tp30) cc_final: 0.9236 (tm-30) REVERT: o 27 LYS cc_start: 0.9385 (tttt) cc_final: 0.9085 (ptmm) REVERT: eA 113 LYS cc_start: 0.9564 (mttt) cc_final: 0.9319 (mtpp) REVERT: eA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9394 (mmmm) REVERT: eA 119 LEU cc_start: 0.9461 (mt) cc_final: 0.9109 (mt) REVERT: eA 120 GLU cc_start: 0.9419 (pp20) cc_final: 0.9099 (pp20) REVERT: eA 124 GLU cc_start: 0.9674 (mm-30) cc_final: 0.9395 (tm-30) REVERT: p 6 LYS cc_start: 0.9675 (mttt) cc_final: 0.9363 (mtmm) REVERT: p 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9098 (tm-30) REVERT: p 27 LYS cc_start: 0.9676 (tttt) cc_final: 0.9337 (ttpp) REVERT: fA 106 LYS cc_start: 0.9552 (ptpt) cc_final: 0.9194 (ptpp) REVERT: fA 110 GLU cc_start: 0.9583 (tt0) cc_final: 0.9345 (mt-10) REVERT: fA 117 LYS cc_start: 0.9715 (mttm) cc_final: 0.9452 (mmmm) REVERT: fA 119 LEU cc_start: 0.9586 (mt) cc_final: 0.9312 (mt) REVERT: q 20 GLU cc_start: 0.9403 (tm-30) cc_final: 0.9142 (tm-30) REVERT: q 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9143 (tm-30) REVERT: q 27 LYS cc_start: 0.9488 (tttt) cc_final: 0.9253 (ptmm) REVERT: gA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9519 (mmmm) REVERT: gA 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9121 (mt) REVERT: gA 124 GLU cc_start: 0.9636 (mm-30) cc_final: 0.9401 (tm-30) REVERT: r 13 LYS cc_start: 0.9636 (mtpt) cc_final: 0.9400 (mtmm) REVERT: r 15 TYR cc_start: 0.9380 (t80) cc_final: 0.9169 (t80) REVERT: r 19 LEU cc_start: 0.9605 (mm) cc_final: 0.9314 (mm) REVERT: r 20 GLU cc_start: 0.9346 (tm-30) cc_final: 0.8963 (tm-30) REVERT: hA 106 LYS cc_start: 0.9608 (ptpt) cc_final: 0.9200 (ptpp) REVERT: s 6 LYS cc_start: 0.9544 (mttt) cc_final: 0.9287 (mtmm) REVERT: s 17 LYS cc_start: 0.9727 (tttt) cc_final: 0.9515 (tppp) REVERT: s 20 GLU cc_start: 0.9432 (tm-30) cc_final: 0.9097 (tm-30) REVERT: s 24 GLU cc_start: 0.9533 (tp30) cc_final: 0.9182 (tm-30) REVERT: s 27 LYS cc_start: 0.9419 (tttt) cc_final: 0.9208 (ptmm) REVERT: iA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9442 (mmmm) REVERT: iA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9137 (mt) REVERT: iA 120 GLU cc_start: 0.9386 (pp20) cc_final: 0.9160 (pp20) REVERT: t 6 LYS cc_start: 0.9692 (mttt) cc_final: 0.9475 (mtmm) REVERT: t 13 LYS cc_start: 0.9730 (mtpt) cc_final: 0.9492 (mtmm) REVERT: t 20 GLU cc_start: 0.9333 (tm-30) cc_final: 0.9043 (tm-30) REVERT: t 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.8751 (tm-30) REVERT: jA 110 GLU cc_start: 0.9601 (tt0) cc_final: 0.9354 (mt-10) REVERT: jA 117 LYS cc_start: 0.9731 (mttm) cc_final: 0.9485 (mmmm) REVERT: jA 119 LEU cc_start: 0.9600 (mt) cc_final: 0.9314 (mt) REVERT: u 6 LYS cc_start: 0.9541 (mttt) cc_final: 0.9205 (mtmm) REVERT: u 10 GLU cc_start: 0.9639 (tp30) cc_final: 0.9361 (mm-30) REVERT: u 13 LYS cc_start: 0.9608 (mtpt) cc_final: 0.9405 (mtpp) REVERT: u 20 GLU cc_start: 0.9512 (tm-30) cc_final: 0.9267 (tm-30) REVERT: u 24 GLU cc_start: 0.9603 (tp30) cc_final: 0.9313 (tm-30) REVERT: kA 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.9349 (tm-30) REVERT: kA 111 ILE cc_start: 0.9565 (mt) cc_final: 0.9246 (mt) REVERT: kA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9227 (mt) REVERT: v 6 LYS cc_start: 0.9641 (mttt) cc_final: 0.9437 (mtpp) REVERT: v 10 GLU cc_start: 0.9652 (tp30) cc_final: 0.9156 (mm-30) REVERT: lA 106 LYS cc_start: 0.9678 (ptpt) cc_final: 0.9448 (ptpp) REVERT: lA 113 LYS cc_start: 0.9622 (mttt) cc_final: 0.9354 (mtpp) REVERT: lA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9413 (mmmm) REVERT: lA 119 LEU cc_start: 0.9635 (mt) cc_final: 0.9377 (mt) REVERT: w 10 GLU cc_start: 0.9599 (tp30) cc_final: 0.9390 (mm-30) REVERT: w 19 LEU cc_start: 0.9625 (mm) cc_final: 0.9337 (mm) REVERT: w 27 LYS cc_start: 0.9546 (tttt) cc_final: 0.9316 (ptmm) REVERT: mA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9532 (mmmm) REVERT: x 6 LYS cc_start: 0.9672 (mttt) cc_final: 0.9198 (mtpp) REVERT: x 10 GLU cc_start: 0.9596 (tp30) cc_final: 0.9145 (mm-30) REVERT: x 15 TYR cc_start: 0.9493 (t80) cc_final: 0.9243 (t80) REVERT: x 19 LEU cc_start: 0.9614 (mm) cc_final: 0.9296 (mm) REVERT: nA 106 LYS cc_start: 0.9680 (ptpt) cc_final: 0.9230 (ptpp) REVERT: nA 110 GLU cc_start: 0.9535 (tt0) cc_final: 0.9150 (mt-10) REVERT: nA 113 LYS cc_start: 0.9696 (mttt) cc_final: 0.9337 (mttp) REVERT: nA 119 LEU cc_start: 0.9660 (mt) cc_final: 0.9430 (mt) REVERT: y 10 GLU cc_start: 0.9619 (tp30) cc_final: 0.9194 (mm-30) REVERT: y 13 LYS cc_start: 0.9551 (mtpt) cc_final: 0.9242 (mtmm) REVERT: y 24 GLU cc_start: 0.9582 (tp30) cc_final: 0.9297 (tm-30) REVERT: oA 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9504 (mtpp) REVERT: oA 117 LYS cc_start: 0.9631 (mttm) cc_final: 0.9361 (mmmm) REVERT: oA 125 ILE cc_start: 0.9428 (mm) cc_final: 0.9211 (tp) REVERT: z 13 LYS cc_start: 0.9743 (mtpt) cc_final: 0.9463 (mtmm) REVERT: z 15 TYR cc_start: 0.9511 (t80) cc_final: 0.9201 (t80) REVERT: z 17 LYS cc_start: 0.9725 (tttt) cc_final: 0.9474 (mmmm) REVERT: z 19 LEU cc_start: 0.9631 (mm) cc_final: 0.9231 (mm) REVERT: z 20 GLU cc_start: 0.9342 (tm-30) cc_final: 0.8930 (tm-30) REVERT: pA 110 GLU cc_start: 0.9584 (tt0) cc_final: 0.9356 (mt-10) REVERT: pA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9454 (mmmm) REVERT: pA 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9212 (mt) REVERT: pA 120 GLU cc_start: 0.9442 (pp20) cc_final: 0.9136 (pp20) outliers start: 0 outliers final: 0 residues processed: 1521 average time/residue: 0.4345 time to fit residues: 939.6787 Evaluate side-chains 1141 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1141 time to evaluate : 2.670 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=5.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 175 optimal weight: 5.9990 chunk 157 optimal weight: 1.9990 chunk 87 optimal weight: 6.9990 chunk 53 optimal weight: 0.9990 chunk 106 optimal weight: 5.9990 chunk 84 optimal weight: 4.9990 chunk 163 optimal weight: 5.9990 chunk 63 optimal weight: 2.9990 chunk 99 optimal weight: 2.9990 chunk 121 optimal weight: 1.9990 chunk 188 optimal weight: 3.9990 overall best weight: 2.1990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 101 GLN 6 101 GLN 8 101 GLN AA 101 GLN CA 101 GLN ** OA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** PA 101 GLN QA 101 GLN ** UA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** WA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** XA 101 GLN ZA 101 GLN ** cA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** eA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** iA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** jA 101 GLN lA 101 GLN ** oA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** pA 101 GLN Total number of N/Q/H flips: 12 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8703 moved from start: 0.2781 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.025 23504 Z= 0.184 Angle : 0.443 3.867 31512 Z= 0.253 Chirality : 0.038 0.126 3848 Planarity : 0.002 0.010 3952 Dihedral : 3.764 12.299 3120 Min Nonbonded Distance : 2.201 Molprobity Statistics. All-atom Clashscore : 8.04 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.92 % Allowed : 4.58 % Favored : 94.51 % 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: 4.71 (0.13), residues: 2808 helix: 3.06 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.003 0.001 HISjA 122 TYR 0.022 0.002 TYR t 15 *********************** REFINEMENT MACRO_CYCLE 2 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1509 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 20 poor density : 1489 time to evaluate : 2.883 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 GLU cc_start: 0.9565 (tp30) cc_final: 0.9330 (mm-30) REVERT: A 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9157 (tm-30) REVERT: 0 113 LYS cc_start: 0.9666 (mttt) cc_final: 0.9423 (mtpp) REVERT: 0 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9558 (mmmm) REVERT: 0 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9242 (mt) REVERT: 0 125 ILE cc_start: 0.9346 (mm) cc_final: 0.9100 (pt) REVERT: B 10 GLU cc_start: 0.9530 (tp30) cc_final: 0.8889 (mm-30) REVERT: B 13 LYS cc_start: 0.9686 (mtpt) cc_final: 0.9423 (mtmm) REVERT: B 20 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9140 (tm-30) REVERT: B 24 GLU cc_start: 0.9451 (tp30) cc_final: 0.8832 (tm-30) REVERT: 1 113 LYS cc_start: 0.9642 (mtpp) cc_final: 0.9330 (mtmm) REVERT: 1 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9459 (mmmm) REVERT: 1 119 LEU cc_start: 0.9562 (mt) cc_final: 0.9208 (mt) REVERT: C 13 LYS cc_start: 0.9653 (mtpt) cc_final: 0.9358 (mtmm) REVERT: C 24 GLU cc_start: 0.9702 (tp30) cc_final: 0.9366 (tm-30) REVERT: 2 110 GLU cc_start: 0.9552 (tt0) cc_final: 0.9258 (mt-10) REVERT: 2 113 LYS cc_start: 0.9748 (mttt) cc_final: 0.9454 (mtmm) REVERT: 2 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9577 (mmmm) REVERT: D 13 LYS cc_start: 0.9659 (mtpt) cc_final: 0.9384 (mtmm) REVERT: D 24 GLU cc_start: 0.9496 (tp30) cc_final: 0.9114 (tm-30) REVERT: D 27 LYS cc_start: 0.9594 (tttt) cc_final: 0.9306 (ptmm) REVERT: 3 106 LYS cc_start: 0.9643 (ptpt) cc_final: 0.9307 (ptpp) REVERT: 3 110 GLU cc_start: 0.9627 (tt0) cc_final: 0.9329 (mt-10) REVERT: 3 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9362 (mtpp) REVERT: 3 117 LYS cc_start: 0.9619 (mmtp) cc_final: 0.9293 (mmmm) REVERT: 3 127 LYS cc_start: 0.8581 (ptpp) cc_final: 0.8371 (pttm) REVERT: E 6 LYS cc_start: 0.9692 (mttt) cc_final: 0.9260 (mtmm) REVERT: E 10 GLU cc_start: 0.9558 (tp30) cc_final: 0.9142 (mm-30) REVERT: E 19 LEU cc_start: 0.9570 (mm) cc_final: 0.9197 (mm) REVERT: E 24 GLU cc_start: 0.9530 (tp30) cc_final: 0.9286 (tm-30) REVERT: E 27 LYS cc_start: 0.9538 (tttt) cc_final: 0.9273 (ptmm) REVERT: 4 106 LYS cc_start: 0.9515 (ptpt) cc_final: 0.9246 (ptpp) REVERT: 4 110 GLU cc_start: 0.9604 (tt0) cc_final: 0.9389 (mt-10) REVERT: 4 117 LYS cc_start: 0.9672 (mmtp) cc_final: 0.9424 (mmmm) REVERT: 4 119 LEU cc_start: 0.9650 (mt) cc_final: 0.9379 (mt) REVERT: F 6 LYS cc_start: 0.9477 (mtmt) cc_final: 0.9058 (mtmm) REVERT: F 10 GLU cc_start: 0.9554 (tp30) cc_final: 0.9008 (mm-30) REVERT: F 24 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9008 (tm-30) REVERT: F 27 LYS cc_start: 0.9373 (tttt) cc_final: 0.9009 (ptmm) REVERT: 5 110 GLU cc_start: 0.9713 (tt0) cc_final: 0.9263 (mt-10) REVERT: 5 113 LYS cc_start: 0.9709 (mttt) cc_final: 0.9463 (mtmm) REVERT: 5 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9523 (mmmm) REVERT: G 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9101 (tm-30) REVERT: G 24 GLU cc_start: 0.9441 (tp30) cc_final: 0.9009 (tm-30) REVERT: 6 117 LYS cc_start: 0.9709 (mmtp) cc_final: 0.9388 (mmmm) REVERT: 6 119 LEU cc_start: 0.9564 (mt) cc_final: 0.9293 (mt) REVERT: 6 125 ILE cc_start: 0.9348 (mm) cc_final: 0.9139 (pt) REVERT: H 13 LYS cc_start: 0.9577 (mtpt) cc_final: 0.9256 (mtmm) REVERT: 7 113 LYS cc_start: 0.9635 (mttt) cc_final: 0.9425 (mtpp) REVERT: 7 119 LEU cc_start: 0.9600 (mt) cc_final: 0.9356 (mt) REVERT: I 19 LEU cc_start: 0.9635 (mm) cc_final: 0.9403 (mm) REVERT: I 20 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9003 (tm-30) REVERT: I 24 GLU cc_start: 0.9410 (tp30) cc_final: 0.8912 (tm-30) REVERT: I 25 ILE cc_start: 0.9442 (mt) cc_final: 0.9229 (mt) REVERT: 8 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9468 (mmmm) REVERT: 8 119 LEU cc_start: 0.9539 (mt) cc_final: 0.9244 (mt) REVERT: J 10 GLU cc_start: 0.9554 (tp30) cc_final: 0.9349 (mm-30) REVERT: J 20 GLU cc_start: 0.9364 (tm-30) cc_final: 0.9015 (tm-30) REVERT: J 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.9030 (tm-30) REVERT: 9 117 LYS cc_start: 0.9748 (mttm) cc_final: 0.9302 (mmmm) REVERT: 9 119 LEU cc_start: 0.9527 (mt) cc_final: 0.9287 (mt) REVERT: K 13 LYS cc_start: 0.9647 (mtpt) cc_final: 0.9319 (mtmm) REVERT: K 19 LEU cc_start: 0.9591 (mm) cc_final: 0.9236 (mm) REVERT: K 20 GLU cc_start: 0.9272 (tm-30) cc_final: 0.8989 (tm-30) REVERT: AA 106 LYS cc_start: 0.9490 (ptpt) cc_final: 0.9232 (ptpp) REVERT: AA 110 GLU cc_start: 0.9597 (tt0) cc_final: 0.9319 (mt-10) REVERT: AA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9454 (mmmm) REVERT: AA 119 LEU cc_start: 0.9636 (mt) cc_final: 0.9361 (mt) REVERT: AA 120 GLU cc_start: 0.9462 (pt0) cc_final: 0.9150 (pt0) REVERT: L 10 GLU cc_start: 0.9569 (tp30) cc_final: 0.9069 (mm-30) REVERT: L 20 GLU cc_start: 0.9434 (tm-30) cc_final: 0.9195 (tm-30) REVERT: L 24 GLU cc_start: 0.9518 (tp30) cc_final: 0.9071 (tm-30) REVERT: L 27 LYS cc_start: 0.9453 (tttt) cc_final: 0.9117 (ptmm) REVERT: BA 113 LYS cc_start: 0.9716 (mttt) cc_final: 0.9483 (mtpp) REVERT: BA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9441 (mmmm) REVERT: BA 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9240 (mt) REVERT: M 6 LYS cc_start: 0.9520 (mttt) cc_final: 0.9124 (mtmm) REVERT: M 10 GLU cc_start: 0.9558 (tp30) cc_final: 0.8952 (mm-30) REVERT: M 13 LYS cc_start: 0.9605 (mtpt) cc_final: 0.9388 (mtpp) REVERT: M 24 GLU cc_start: 0.9535 (tp30) cc_final: 0.9082 (tm-30) REVERT: M 27 LYS cc_start: 0.9583 (tttt) cc_final: 0.9316 (ptmm) REVERT: CA 110 GLU cc_start: 0.9724 (tt0) cc_final: 0.9428 (tt0) REVERT: CA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9283 (mtmm) REVERT: CA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9533 (mmmm) REVERT: CA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9316 (mt) REVERT: N 10 GLU cc_start: 0.9531 (tp30) cc_final: 0.8984 (mm-30) REVERT: N 15 TYR cc_start: 0.9555 (t80) cc_final: 0.9098 (t80) REVERT: N 19 LEU cc_start: 0.9577 (mm) cc_final: 0.8954 (mm) REVERT: DA 117 LYS cc_start: 0.9714 (mttm) cc_final: 0.9439 (mmmm) REVERT: DA 119 LEU cc_start: 0.9662 (mt) cc_final: 0.9436 (mt) REVERT: DA 125 ILE cc_start: 0.9457 (mm) cc_final: 0.9217 (pt) REVERT: O 6 LYS cc_start: 0.9594 (mttm) cc_final: 0.9082 (mtmm) REVERT: O 10 GLU cc_start: 0.9568 (tp30) cc_final: 0.8881 (mm-30) REVERT: O 13 LYS cc_start: 0.9573 (mtpt) cc_final: 0.9241 (mtmm) REVERT: O 24 GLU cc_start: 0.9397 (tp30) cc_final: 0.8846 (tm-30) REVERT: O 27 LYS cc_start: 0.9534 (tttt) cc_final: 0.9279 (ptmm) REVERT: EA 117 LYS cc_start: 0.9646 (mmtp) cc_final: 0.9363 (mmmm) REVERT: EA 119 LEU cc_start: 0.9614 (mt) cc_final: 0.9380 (mt) REVERT: EA 120 GLU cc_start: 0.9290 (pt0) cc_final: 0.8995 (pt0) REVERT: P 6 LYS cc_start: 0.9685 (mttm) cc_final: 0.8980 (mtmm) REVERT: P 10 GLU cc_start: 0.9526 (tp30) cc_final: 0.8912 (mm-30) REVERT: P 19 LEU cc_start: 0.9659 (mm) cc_final: 0.9392 (mm) REVERT: P 24 GLU cc_start: 0.9520 (tp30) cc_final: 0.9239 (tm-30) REVERT: P 27 LYS cc_start: 0.9561 (tttt) cc_final: 0.9268 (ptmm) REVERT: FA 110 GLU cc_start: 0.9721 (tt0) cc_final: 0.9441 (tt0) REVERT: FA 113 LYS cc_start: 0.9652 (mttt) cc_final: 0.9364 (mtmm) REVERT: FA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9423 (mmmm) REVERT: FA 119 LEU cc_start: 0.9597 (mt) cc_final: 0.9303 (mt) REVERT: Q 10 GLU cc_start: 0.9450 (tp30) cc_final: 0.9085 (mm-30) REVERT: Q 20 GLU cc_start: 0.9344 (tm-30) cc_final: 0.9118 (tm-30) REVERT: Q 24 GLU cc_start: 0.9427 (tp30) cc_final: 0.9187 (tm-30) REVERT: GA 113 LYS cc_start: 0.9604 (mttt) cc_final: 0.9370 (mtpp) REVERT: GA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9399 (mmmm) REVERT: GA 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9295 (mt) REVERT: GA 120 GLU cc_start: 0.9352 (pt0) cc_final: 0.9098 (pt0) REVERT: R 20 GLU cc_start: 0.9387 (tm-30) cc_final: 0.9146 (tm-30) REVERT: R 24 GLU cc_start: 0.9353 (tm-30) cc_final: 0.9110 (tm-30) REVERT: R 29 GLN cc_start: 0.8084 (mt0) cc_final: 0.7804 (tp-100) REVERT: HA 113 LYS cc_start: 0.9679 (mttt) cc_final: 0.9465 (mtpp) REVERT: HA 117 LYS cc_start: 0.9804 (mttm) cc_final: 0.9451 (mmmm) REVERT: HA 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9180 (mt) REVERT: S 13 LYS cc_start: 0.9607 (mtpt) cc_final: 0.9276 (mtmm) REVERT: S 20 GLU cc_start: 0.9271 (tm-30) cc_final: 0.8994 (tm-30) REVERT: IA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9437 (mmmm) REVERT: IA 119 LEU cc_start: 0.9534 (mt) cc_final: 0.9266 (mt) REVERT: T 6 LYS cc_start: 0.9693 (mtmt) cc_final: 0.9079 (mtmm) REVERT: T 10 GLU cc_start: 0.9541 (tp30) cc_final: 0.9100 (mm-30) REVERT: T 20 GLU cc_start: 0.9399 (tm-30) cc_final: 0.9183 (tm-30) REVERT: JA 113 LYS cc_start: 0.9658 (mttt) cc_final: 0.9377 (mtpp) REVERT: JA 117 LYS cc_start: 0.9658 (mmtp) cc_final: 0.9452 (mmmm) REVERT: JA 119 LEU cc_start: 0.9653 (mt) cc_final: 0.9390 (mt) REVERT: U 13 LYS cc_start: 0.9623 (mtpp) cc_final: 0.9253 (mtmm) REVERT: U 19 LEU cc_start: 0.9668 (mm) cc_final: 0.9415 (mm) REVERT: U 27 LYS cc_start: 0.9614 (tttt) cc_final: 0.9335 (ptmm) REVERT: KA 113 LYS cc_start: 0.9692 (mttt) cc_final: 0.9360 (mtmm) REVERT: KA 117 LYS cc_start: 0.9687 (mmtp) cc_final: 0.9422 (mmmm) REVERT: KA 119 LEU cc_start: 0.9628 (mt) cc_final: 0.9347 (mt) REVERT: V 6 LYS cc_start: 0.9676 (mttt) cc_final: 0.9183 (mtmm) REVERT: V 10 GLU cc_start: 0.9542 (tp30) cc_final: 0.8741 (mm-30) REVERT: V 13 LYS cc_start: 0.9610 (mtpp) cc_final: 0.9252 (mtmm) REVERT: V 15 TYR cc_start: 0.9526 (t80) cc_final: 0.9315 (t80) REVERT: V 24 GLU cc_start: 0.9447 (tp30) cc_final: 0.9003 (tm-30) REVERT: V 27 LYS cc_start: 0.9530 (tttt) cc_final: 0.9215 (ptmm) REVERT: LA 110 GLU cc_start: 0.9625 (tt0) cc_final: 0.9272 (mt-10) REVERT: LA 113 LYS cc_start: 0.9575 (mttt) cc_final: 0.9317 (mtmm) REVERT: LA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9581 (mmmm) REVERT: LA 119 LEU cc_start: 0.9477 (mt) cc_final: 0.9242 (mt) REVERT: W 6 LYS cc_start: 0.9626 (mttm) cc_final: 0.9178 (mtmm) REVERT: W 10 GLU cc_start: 0.9580 (tp30) cc_final: 0.9043 (mm-30) REVERT: W 24 GLU cc_start: 0.9386 (tp30) cc_final: 0.9094 (tm-30) REVERT: W 27 LYS cc_start: 0.9583 (tttt) cc_final: 0.9302 (ptmm) REVERT: MA 113 LYS cc_start: 0.9604 (mttt) cc_final: 0.9298 (mtmm) REVERT: MA 117 LYS cc_start: 0.9737 (mttm) cc_final: 0.9448 (mmmm) REVERT: MA 119 LEU cc_start: 0.9620 (mt) cc_final: 0.9351 (mt) REVERT: X 19 LEU cc_start: 0.9616 (mm) cc_final: 0.9341 (mm) REVERT: X 24 GLU cc_start: 0.9567 (tp30) cc_final: 0.9297 (tm-30) REVERT: X 27 LYS cc_start: 0.9415 (tttt) cc_final: 0.9161 (ptmm) REVERT: NA 113 LYS cc_start: 0.9623 (mttt) cc_final: 0.9370 (mtpp) REVERT: NA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9316 (mmmm) REVERT: NA 119 LEU cc_start: 0.9510 (mt) cc_final: 0.9221 (mt) REVERT: Y 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9095 (tm-30) REVERT: Y 24 GLU cc_start: 0.9564 (tp30) cc_final: 0.9050 (tm-30) REVERT: OA 117 LYS cc_start: 0.9733 (mttm) cc_final: 0.9396 (mmmm) REVERT: OA 119 LEU cc_start: 0.9533 (mt) cc_final: 0.9181 (mt) REVERT: OA 125 ILE cc_start: 0.9484 (mm) cc_final: 0.9259 (pt) REVERT: Z 13 LYS cc_start: 0.9611 (mtpt) cc_final: 0.9258 (mtmm) REVERT: Z 15 TYR cc_start: 0.9538 (t80) cc_final: 0.9061 (t80) REVERT: Z 19 LEU cc_start: 0.9655 (mm) cc_final: 0.9360 (mm) REVERT: PA 110 GLU cc_start: 0.9591 (tt0) cc_final: 0.9243 (mt-10) REVERT: PA 113 LYS cc_start: 0.9724 (mttt) cc_final: 0.9373 (mtmm) REVERT: PA 119 LEU cc_start: 0.9673 (mt) cc_final: 0.9414 (mt) REVERT: a 10 GLU cc_start: 0.9506 (tp30) cc_final: 0.8867 (mm-30) REVERT: a 13 LYS cc_start: 0.9599 (mtpt) cc_final: 0.9357 (mtmm) REVERT: a 24 GLU cc_start: 0.9327 (tp30) cc_final: 0.8830 (tm-30) REVERT: QA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9440 (mmmm) REVERT: QA 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9295 (mt) REVERT: b 6 LYS cc_start: 0.9614 (mttt) cc_final: 0.9254 (mtmm) REVERT: b 10 GLU cc_start: 0.9541 (tp30) cc_final: 0.9116 (mm-30) REVERT: b 20 GLU cc_start: 0.9397 (tm-30) cc_final: 0.9086 (tm-30) REVERT: b 24 GLU cc_start: 0.9488 (tp30) cc_final: 0.8998 (tm-30) REVERT: b 27 LYS cc_start: 0.9567 (tttt) cc_final: 0.9341 (ptmm) REVERT: RA 106 LYS cc_start: 0.9574 (ptpt) cc_final: 0.9321 (ptpp) REVERT: RA 119 LEU cc_start: 0.9541 (mt) cc_final: 0.9241 (mt) REVERT: c 19 LEU cc_start: 0.9618 (mm) cc_final: 0.9360 (mm) REVERT: SA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9407 (mmmm) REVERT: SA 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9305 (mt) REVERT: d 24 GLU cc_start: 0.9557 (tp30) cc_final: 0.9102 (tm-30) REVERT: TA 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9399 (mtpp) REVERT: TA 117 LYS cc_start: 0.9738 (mttm) cc_final: 0.9374 (mmmm) REVERT: TA 119 LEU cc_start: 0.9488 (mt) cc_final: 0.9163 (mt) REVERT: TA 125 ILE cc_start: 0.9431 (mm) cc_final: 0.9188 (pt) REVERT: e 10 GLU cc_start: 0.9505 (tp30) cc_final: 0.9293 (mm-30) REVERT: e 19 LEU cc_start: 0.9644 (mm) cc_final: 0.9310 (mm) REVERT: UA 110 GLU cc_start: 0.9667 (tt0) cc_final: 0.9159 (tp30) REVERT: UA 117 LYS cc_start: 0.9712 (mttm) cc_final: 0.9390 (mmmm) REVERT: UA 119 LEU cc_start: 0.9411 (mt) cc_final: 0.9113 (mt) REVERT: f 6 LYS cc_start: 0.9499 (mttt) cc_final: 0.9110 (mtmm) REVERT: f 10 GLU cc_start: 0.9579 (tp30) cc_final: 0.9060 (mm-30) REVERT: f 15 TYR cc_start: 0.9477 (t80) cc_final: 0.9191 (t80) REVERT: f 19 LEU cc_start: 0.9564 (mm) cc_final: 0.9247 (mm) REVERT: VA 117 LYS cc_start: 0.9662 (mmtp) cc_final: 0.9429 (mmmm) REVERT: VA 119 LEU cc_start: 0.9673 (mt) cc_final: 0.9435 (mt) REVERT: g 6 LYS cc_start: 0.9564 (mttt) cc_final: 0.9232 (mtpp) REVERT: g 10 GLU cc_start: 0.9439 (tp30) cc_final: 0.8984 (mm-30) REVERT: g 24 GLU cc_start: 0.9357 (tp30) cc_final: 0.8913 (tm-30) REVERT: WA 106 LYS cc_start: 0.9621 (ptpt) cc_final: 0.9414 (ptpp) REVERT: WA 113 LYS cc_start: 0.9603 (mttt) cc_final: 0.9359 (mtpp) REVERT: WA 117 LYS cc_start: 0.9658 (mttm) cc_final: 0.9423 (mmmm) REVERT: WA 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9102 (mt) REVERT: WA 124 GLU cc_start: 0.9505 (mm-30) cc_final: 0.9281 (mm-30) REVERT: h 6 LYS cc_start: 0.9617 (mttt) cc_final: 0.9116 (mtmm) REVERT: h 10 GLU cc_start: 0.9576 (tp30) cc_final: 0.9047 (mm-30) REVERT: h 19 LEU cc_start: 0.9624 (mm) cc_final: 0.9317 (mm) REVERT: XA 110 GLU cc_start: 0.9642 (tt0) cc_final: 0.9416 (mt-10) REVERT: XA 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9565 (mmmm) REVERT: XA 119 LEU cc_start: 0.9472 (mt) cc_final: 0.9134 (mt) REVERT: i 6 LYS cc_start: 0.9532 (mtpp) cc_final: 0.9245 (mtmm) REVERT: i 15 TYR cc_start: 0.9480 (t80) cc_final: 0.9219 (t80) REVERT: YA 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9160 (mt) REVERT: YA 120 GLU cc_start: 0.9437 (pt0) cc_final: 0.9209 (pt0) REVERT: j 6 LYS cc_start: 0.9689 (mtmt) cc_final: 0.9430 (mtmm) REVERT: j 20 GLU cc_start: 0.9421 (tm-30) cc_final: 0.9138 (tm-30) REVERT: j 24 GLU cc_start: 0.9470 (tp30) cc_final: 0.9220 (tp30) REVERT: ZA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9398 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9635 (mt) cc_final: 0.9378 (mt) REVERT: ZA 120 GLU cc_start: 0.9453 (pt0) cc_final: 0.9118 (pt0) REVERT: k 6 LYS cc_start: 0.9494 (mtmt) cc_final: 0.9131 (mtmm) REVERT: k 10 GLU cc_start: 0.9528 (tp30) cc_final: 0.9072 (mm-30) REVERT: k 13 LYS cc_start: 0.9621 (mtpt) cc_final: 0.9236 (mtmm) REVERT: k 17 LYS cc_start: 0.9732 (tttt) cc_final: 0.9493 (tppp) REVERT: k 20 GLU cc_start: 0.9280 (tm-30) cc_final: 0.8958 (tm-30) REVERT: k 24 GLU cc_start: 0.9538 (tp30) cc_final: 0.9332 (tm-30) REVERT: aA 110 GLU cc_start: 0.9641 (tt0) cc_final: 0.9136 (tp30) REVERT: aA 113 LYS cc_start: 0.9669 (mttt) cc_final: 0.9447 (mtpp) REVERT: aA 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9393 (mmmm) REVERT: aA 119 LEU cc_start: 0.9318 (mt) cc_final: 0.9002 (mt) REVERT: l 20 GLU cc_start: 0.8929 (tm-30) cc_final: 0.8654 (tm-30) REVERT: bA 117 LYS cc_start: 0.9712 (mmtp) cc_final: 0.9490 (mmmm) REVERT: bA 119 LEU cc_start: 0.9680 (mt) cc_final: 0.9474 (mt) REVERT: m 6 LYS cc_start: 0.9480 (mttt) cc_final: 0.8896 (mtmm) REVERT: m 10 GLU cc_start: 0.9517 (tp30) cc_final: 0.9015 (mm-30) REVERT: m 13 LYS cc_start: 0.9561 (mtpt) cc_final: 0.9311 (mtpp) REVERT: m 24 GLU cc_start: 0.9358 (tp30) cc_final: 0.9063 (tm-30) REVERT: cA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9507 (mmmm) REVERT: cA 119 LEU cc_start: 0.9559 (mt) cc_final: 0.9269 (mt) REVERT: cA 125 ILE cc_start: 0.9567 (mm) cc_final: 0.9348 (pt) REVERT: n 10 GLU cc_start: 0.9525 (tp30) cc_final: 0.9071 (mm-30) REVERT: n 19 LEU cc_start: 0.9621 (mm) cc_final: 0.9294 (mm) REVERT: dA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9354 (mmmm) REVERT: dA 119 LEU cc_start: 0.9612 (mt) cc_final: 0.9389 (mt) REVERT: o 24 GLU cc_start: 0.9559 (tp30) cc_final: 0.9187 (tm-30) REVERT: o 27 LYS cc_start: 0.9382 (tttt) cc_final: 0.9087 (ptmm) REVERT: eA 113 LYS cc_start: 0.9582 (mttt) cc_final: 0.9306 (mtpp) REVERT: eA 117 LYS cc_start: 0.9723 (mttm) cc_final: 0.9378 (mmmm) REVERT: eA 119 LEU cc_start: 0.9519 (mt) cc_final: 0.9199 (mt) REVERT: eA 120 GLU cc_start: 0.9360 (pp20) cc_final: 0.9092 (pp20) REVERT: p 27 LYS cc_start: 0.9630 (tttt) cc_final: 0.9407 (ptmm) REVERT: fA 106 LYS cc_start: 0.9525 (ptpt) cc_final: 0.9193 (ptpp) REVERT: fA 110 GLU cc_start: 0.9586 (tt0) cc_final: 0.9174 (mt-10) REVERT: fA 113 LYS cc_start: 0.9567 (mttt) cc_final: 0.9305 (mtmm) REVERT: fA 117 LYS cc_start: 0.9770 (mttm) cc_final: 0.9395 (mmmm) REVERT: q 20 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9068 (tm-30) REVERT: q 24 GLU cc_start: 0.9516 (tp30) cc_final: 0.9010 (tm-30) REVERT: q 27 LYS cc_start: 0.9461 (tttt) cc_final: 0.9246 (ptmm) REVERT: gA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9403 (mmmm) REVERT: gA 119 LEU cc_start: 0.9380 (mt) cc_final: 0.9111 (mt) REVERT: r 6 LYS cc_start: 0.9596 (mttt) cc_final: 0.9346 (mtmt) REVERT: r 13 LYS cc_start: 0.9588 (mtpt) cc_final: 0.9333 (mtmm) REVERT: r 19 LEU cc_start: 0.9612 (mm) cc_final: 0.9331 (mm) REVERT: r 20 GLU cc_start: 0.9240 (tm-30) cc_final: 0.8943 (tm-30) REVERT: hA 117 LYS cc_start: 0.9647 (mmtp) cc_final: 0.9386 (mmmm) REVERT: s 6 LYS cc_start: 0.9580 (mttt) cc_final: 0.9361 (mtmm) REVERT: s 24 GLU cc_start: 0.9511 (tp30) cc_final: 0.9172 (tm-30) REVERT: s 27 LYS cc_start: 0.9418 (tttt) cc_final: 0.9213 (ptmm) REVERT: iA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9459 (mmmm) REVERT: iA 119 LEU cc_start: 0.9371 (mt) cc_final: 0.9006 (mt) REVERT: iA 125 ILE cc_start: 0.9493 (mm) cc_final: 0.9245 (tp) REVERT: t 13 LYS cc_start: 0.9673 (mtpt) cc_final: 0.9425 (mtmm) REVERT: t 20 GLU cc_start: 0.9276 (tm-30) cc_final: 0.8964 (tm-30) REVERT: t 24 GLU cc_start: 0.9443 (tp30) cc_final: 0.8729 (tm-30) REVERT: t 25 ILE cc_start: 0.9390 (mt) cc_final: 0.9169 (mt) REVERT: jA 117 LYS cc_start: 0.9724 (mttm) cc_final: 0.9344 (mmmm) REVERT: jA 119 LEU cc_start: 0.9528 (mt) cc_final: 0.9232 (mt) REVERT: kA 110 GLU cc_start: 0.9662 (tt0) cc_final: 0.9325 (tm-30) REVERT: kA 111 ILE cc_start: 0.9417 (mt) cc_final: 0.9121 (mt) REVERT: kA 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9342 (mt) REVERT: v 6 LYS cc_start: 0.9627 (mttt) cc_final: 0.9213 (mtmm) REVERT: v 10 GLU cc_start: 0.9603 (tp30) cc_final: 0.9146 (mm-30) REVERT: lA 113 LYS cc_start: 0.9642 (mttt) cc_final: 0.9298 (mtpp) REVERT: lA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9346 (mmmm) REVERT: lA 119 LEU cc_start: 0.9621 (mt) cc_final: 0.9394 (mt) REVERT: w 6 LYS cc_start: 0.9354 (mtmm) cc_final: 0.8868 (mtmm) REVERT: w 10 GLU cc_start: 0.9597 (tp30) cc_final: 0.8918 (mm-30) REVERT: w 24 GLU cc_start: 0.9614 (tp30) cc_final: 0.9296 (tm-30) REVERT: w 27 LYS cc_start: 0.9573 (tttt) cc_final: 0.9369 (ptmm) REVERT: mA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9374 (mmmm) REVERT: x 15 TYR cc_start: 0.9494 (t80) cc_final: 0.9223 (t80) REVERT: x 19 LEU cc_start: 0.9731 (mm) cc_final: 0.9322 (mm) REVERT: x 20 GLU cc_start: 0.9248 (tm-30) cc_final: 0.8854 (tm-30) REVERT: nA 106 LYS cc_start: 0.9655 (ptpt) cc_final: 0.9211 (ptpp) REVERT: nA 110 GLU cc_start: 0.9544 (tt0) cc_final: 0.9109 (mt-10) REVERT: nA 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9324 (mttp) REVERT: nA 119 LEU cc_start: 0.9625 (mt) cc_final: 0.9394 (mt) REVERT: y 10 GLU cc_start: 0.9606 (tp30) cc_final: 0.9347 (mm-30) REVERT: y 24 GLU cc_start: 0.9524 (tp30) cc_final: 0.9198 (tm-30) REVERT: oA 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9447 (mtpp) REVERT: oA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9502 (mmmm) REVERT: oA 125 ILE cc_start: 0.9347 (mm) cc_final: 0.9109 (tp) REVERT: z 13 LYS cc_start: 0.9700 (mtpt) cc_final: 0.9390 (mtmm) REVERT: z 17 LYS cc_start: 0.9733 (tttt) cc_final: 0.9512 (mmmm) REVERT: z 19 LEU cc_start: 0.9735 (mm) cc_final: 0.9318 (mm) REVERT: z 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9122 (tm-30) REVERT: z 24 GLU cc_start: 0.9684 (tp30) cc_final: 0.9155 (tm-30) REVERT: pA 106 LYS cc_start: 0.9579 (ptpt) cc_final: 0.9309 (ptpp) REVERT: pA 110 GLU cc_start: 0.9586 (tt0) cc_final: 0.9341 (mt-10) REVERT: pA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9385 (mmmm) REVERT: pA 119 LEU cc_start: 0.9531 (mt) cc_final: 0.9276 (mt) outliers start: 20 outliers final: 9 residues processed: 1493 average time/residue: 0.3999 time to fit residues: 874.5093 Evaluate side-chains 1215 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 9 poor density : 1206 time to evaluate : 2.618 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 104 optimal weight: 3.9990 chunk 58 optimal weight: 8.9990 chunk 157 optimal weight: 4.9990 chunk 128 optimal weight: 1.9990 chunk 52 optimal weight: 2.9990 chunk 189 optimal weight: 1.9990 chunk 204 optimal weight: 3.9990 chunk 168 optimal weight: 7.9990 chunk 187 optimal weight: 0.9990 chunk 64 optimal weight: 8.9990 chunk 151 optimal weight: 0.9980 overall best weight: 1.7988 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: 2 101 GLN 8 101 GLN PA 101 GLN QA 101 GLN WA 101 GLN XA 101 GLN ZA 101 GLN oA 101 GLN pA 101 GLN Total number of N/Q/H flips: 9 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8684 moved from start: 0.3549 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.026 23504 Z= 0.170 Angle : 0.465 4.623 31512 Z= 0.260 Chirality : 0.037 0.122 3848 Planarity : 0.002 0.011 3952 Dihedral : 3.784 14.241 3120 Min Nonbonded Distance : 2.171 Molprobity Statistics. All-atom Clashscore : 6.40 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.32 % Allowed : 4.90 % Favored : 94.78 % 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: 5.44 (0.13), residues: 2808 helix: 3.50 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.004 0.001 HISjA 122 TYR 0.025 0.001 TYR r 15 *********************** REFINEMENT MACRO_CYCLE 3 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1488 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 7 poor density : 1481 time to evaluate : 2.700 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.9522 (tp30) cc_final: 0.9246 (tm-30) REVERT: 0 113 LYS cc_start: 0.9660 (mttt) cc_final: 0.9430 (mtpp) REVERT: 0 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9456 (mmmm) REVERT: 0 119 LEU cc_start: 0.9503 (mt) cc_final: 0.9185 (mt) REVERT: B 10 GLU cc_start: 0.9526 (tp30) cc_final: 0.9028 (mm-30) REVERT: B 20 GLU cc_start: 0.9352 (tm-30) cc_final: 0.9134 (tm-30) REVERT: B 24 GLU cc_start: 0.9423 (tp30) cc_final: 0.8830 (tm-30) REVERT: 1 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9467 (mmmm) REVERT: 1 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9221 (mt) REVERT: C 13 LYS cc_start: 0.9652 (mtpt) cc_final: 0.9357 (mtmm) REVERT: C 24 GLU cc_start: 0.9652 (tp30) cc_final: 0.9347 (tm-30) REVERT: 2 106 LYS cc_start: 0.9610 (ptpt) cc_final: 0.9305 (ptpp) REVERT: 2 110 GLU cc_start: 0.9630 (tt0) cc_final: 0.9219 (mt-10) REVERT: 2 113 LYS cc_start: 0.9721 (mttt) cc_final: 0.9394 (mtmm) REVERT: 2 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9544 (mmmm) REVERT: 2 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9312 (mt) REVERT: D 13 LYS cc_start: 0.9670 (mtpt) cc_final: 0.9395 (mtmm) REVERT: D 15 TYR cc_start: 0.9480 (t80) cc_final: 0.9246 (t80) REVERT: D 24 GLU cc_start: 0.9496 (tp30) cc_final: 0.9107 (tm-30) REVERT: D 27 LYS cc_start: 0.9567 (tttt) cc_final: 0.9284 (ptmm) REVERT: 3 106 LYS cc_start: 0.9642 (ptpt) cc_final: 0.9433 (ptpp) REVERT: 3 119 LEU cc_start: 0.9577 (mt) cc_final: 0.9272 (mt) REVERT: E 6 LYS cc_start: 0.9672 (mttt) cc_final: 0.9119 (mttt) REVERT: E 10 GLU cc_start: 0.9571 (tp30) cc_final: 0.9148 (mm-30) REVERT: E 15 TYR cc_start: 0.9639 (t80) cc_final: 0.9404 (t80) REVERT: E 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.9199 (tm-30) REVERT: E 27 LYS cc_start: 0.9526 (tttt) cc_final: 0.9270 (ptmm) REVERT: 4 113 LYS cc_start: 0.9656 (mttt) cc_final: 0.9324 (mtmm) REVERT: 4 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9459 (mmmm) REVERT: 4 119 LEU cc_start: 0.9634 (mt) cc_final: 0.9356 (mt) REVERT: F 6 LYS cc_start: 0.9497 (mtmt) cc_final: 0.9017 (mtmm) REVERT: F 10 GLU cc_start: 0.9565 (tp30) cc_final: 0.9018 (mm-30) REVERT: F 24 GLU cc_start: 0.9397 (tm-30) cc_final: 0.8985 (tm-30) REVERT: F 27 LYS cc_start: 0.9420 (tttt) cc_final: 0.9135 (ptmm) REVERT: 5 110 GLU cc_start: 0.9715 (tt0) cc_final: 0.9284 (mt-10) REVERT: 5 113 LYS cc_start: 0.9718 (mttt) cc_final: 0.9481 (mtmm) REVERT: 5 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9517 (mmmm) REVERT: 5 119 LEU cc_start: 0.9612 (mt) cc_final: 0.9325 (mt) REVERT: 5 125 ILE cc_start: 0.9234 (mm) cc_final: 0.9010 (pt) REVERT: G 20 GLU cc_start: 0.9330 (tm-30) cc_final: 0.9090 (tm-30) REVERT: G 24 GLU cc_start: 0.9394 (tp30) cc_final: 0.8935 (tm-30) REVERT: 6 117 LYS cc_start: 0.9714 (mmtp) cc_final: 0.9375 (mmmm) REVERT: 6 119 LEU cc_start: 0.9551 (mt) cc_final: 0.9304 (mt) REVERT: H 13 LYS cc_start: 0.9595 (mtpt) cc_final: 0.9264 (mtmm) REVERT: H 20 GLU cc_start: 0.9314 (tm-30) cc_final: 0.9096 (tm-30) REVERT: H 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9186 (tm-30) REVERT: 7 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.9250 (mt-10) REVERT: 7 117 LYS cc_start: 0.9726 (mmtp) cc_final: 0.9433 (mmmm) REVERT: 7 119 LEU cc_start: 0.9560 (mt) cc_final: 0.9282 (mt) REVERT: I 6 LYS cc_start: 0.9633 (mttm) cc_final: 0.9319 (mtmm) REVERT: I 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.8987 (tm-30) REVERT: I 24 GLU cc_start: 0.9414 (tp30) cc_final: 0.8912 (tm-30) REVERT: 8 113 LYS cc_start: 0.9706 (mttt) cc_final: 0.9330 (mtmm) REVERT: 8 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9498 (mmmm) REVERT: 8 119 LEU cc_start: 0.9493 (mt) cc_final: 0.9216 (mt) REVERT: J 6 LYS cc_start: 0.9721 (mtpp) cc_final: 0.9505 (mtmm) REVERT: J 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.9327 (mm-30) REVERT: J 20 GLU cc_start: 0.9357 (tm-30) cc_final: 0.9019 (tm-30) REVERT: J 24 GLU cc_start: 0.9431 (tp30) cc_final: 0.9036 (tm-30) REVERT: 9 117 LYS cc_start: 0.9711 (mttm) cc_final: 0.9262 (mmmm) REVERT: 9 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9303 (mt) REVERT: K 13 LYS cc_start: 0.9652 (mtpt) cc_final: 0.9303 (mtmm) REVERT: K 19 LEU cc_start: 0.9571 (mm) cc_final: 0.9278 (mm) REVERT: AA 106 LYS cc_start: 0.9499 (ptpt) cc_final: 0.9226 (ptpp) REVERT: AA 110 GLU cc_start: 0.9618 (tt0) cc_final: 0.9281 (mt-10) REVERT: AA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9465 (mmmm) REVERT: AA 119 LEU cc_start: 0.9588 (mt) cc_final: 0.9333 (mt) REVERT: AA 120 GLU cc_start: 0.9527 (pt0) cc_final: 0.9199 (pt0) REVERT: L 10 GLU cc_start: 0.9573 (tp30) cc_final: 0.9083 (mm-30) REVERT: L 20 GLU cc_start: 0.9428 (tm-30) cc_final: 0.9211 (tm-30) REVERT: L 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9044 (tm-30) REVERT: L 27 LYS cc_start: 0.9465 (tttt) cc_final: 0.9152 (ptmm) REVERT: BA 113 LYS cc_start: 0.9718 (mttt) cc_final: 0.9512 (mtpp) REVERT: BA 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9481 (mmmm) REVERT: BA 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9256 (mt) REVERT: BA 125 ILE cc_start: 0.9376 (mm) cc_final: 0.9150 (pt) REVERT: M 6 LYS cc_start: 0.9555 (mttt) cc_final: 0.9123 (mtmm) REVERT: M 10 GLU cc_start: 0.9557 (tp30) cc_final: 0.8986 (mm-30) REVERT: M 24 GLU cc_start: 0.9481 (tp30) cc_final: 0.9261 (tm-30) REVERT: M 27 LYS cc_start: 0.9523 (tttt) cc_final: 0.9297 (ptmm) REVERT: CA 113 LYS cc_start: 0.9647 (mttt) cc_final: 0.9330 (mtmm) REVERT: CA 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9366 (mmmm) REVERT: CA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9341 (mt) REVERT: N 10 GLU cc_start: 0.9520 (tp30) cc_final: 0.8995 (mm-30) REVERT: N 15 TYR cc_start: 0.9546 (t80) cc_final: 0.9189 (t80) REVERT: N 24 GLU cc_start: 0.9560 (tp30) cc_final: 0.9164 (tm-30) REVERT: DA 113 LYS cc_start: 0.9618 (mtpp) cc_final: 0.9246 (mtmm) REVERT: DA 117 LYS cc_start: 0.9690 (mttm) cc_final: 0.9412 (mmmm) REVERT: O 6 LYS cc_start: 0.9590 (mttm) cc_final: 0.9074 (mtmm) REVERT: O 10 GLU cc_start: 0.9567 (tp30) cc_final: 0.8786 (mm-30) REVERT: O 13 LYS cc_start: 0.9583 (mtpt) cc_final: 0.9246 (mtmm) REVERT: O 24 GLU cc_start: 0.9419 (tp30) cc_final: 0.8867 (tm-30) REVERT: O 26 LEU cc_start: 0.9616 (mm) cc_final: 0.9397 (mm) REVERT: O 27 LYS cc_start: 0.9544 (tttt) cc_final: 0.9261 (ptmm) REVERT: EA 101 GLN cc_start: 0.9011 (mp10) cc_final: 0.8773 (tp-100) REVERT: EA 113 LYS cc_start: 0.9732 (mttt) cc_final: 0.9418 (mtmm) REVERT: EA 117 LYS cc_start: 0.9648 (mmtp) cc_final: 0.9354 (mmmm) REVERT: EA 119 LEU cc_start: 0.9610 (mt) cc_final: 0.9351 (mt) REVERT: EA 120 GLU cc_start: 0.9301 (pt0) cc_final: 0.8998 (pt0) REVERT: P 6 LYS cc_start: 0.9687 (mttm) cc_final: 0.9418 (mtmm) REVERT: P 19 LEU cc_start: 0.9643 (mm) cc_final: 0.9361 (mm) REVERT: P 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9212 (tm-30) REVERT: P 27 LYS cc_start: 0.9573 (tttt) cc_final: 0.9310 (ptmm) REVERT: FA 110 GLU cc_start: 0.9674 (tt0) cc_final: 0.9419 (tt0) REVERT: FA 113 LYS cc_start: 0.9660 (mttt) cc_final: 0.9359 (mtmm) REVERT: FA 117 LYS cc_start: 0.9808 (mttm) cc_final: 0.9470 (mmmm) REVERT: FA 119 LEU cc_start: 0.9586 (mt) cc_final: 0.9311 (mt) REVERT: Q 10 GLU cc_start: 0.9389 (tp30) cc_final: 0.9039 (mm-30) REVERT: Q 20 GLU cc_start: 0.9332 (tm-30) cc_final: 0.9131 (tm-30) REVERT: Q 24 GLU cc_start: 0.9424 (tp30) cc_final: 0.8794 (tm-30) REVERT: GA 113 LYS cc_start: 0.9594 (mttt) cc_final: 0.9350 (mtpp) REVERT: GA 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9403 (mmmm) REVERT: GA 119 LEU cc_start: 0.9596 (mt) cc_final: 0.9368 (mt) REVERT: GA 120 GLU cc_start: 0.9413 (pt0) cc_final: 0.9016 (pt0) REVERT: R 29 GLN cc_start: 0.8015 (mt0) cc_final: 0.7809 (tp-100) REVERT: HA 106 LYS cc_start: 0.9466 (ptpp) cc_final: 0.9076 (ptpp) REVERT: HA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9429 (mmmm) REVERT: HA 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9183 (mt) REVERT: S 13 LYS cc_start: 0.9612 (mtpt) cc_final: 0.9305 (mtmm) REVERT: S 20 GLU cc_start: 0.9270 (tm-30) cc_final: 0.9012 (tm-30) REVERT: IA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9447 (mmmm) REVERT: IA 119 LEU cc_start: 0.9534 (mt) cc_final: 0.9260 (mt) REVERT: T 6 LYS cc_start: 0.9678 (mtmt) cc_final: 0.9034 (mtmm) REVERT: T 10 GLU cc_start: 0.9557 (tp30) cc_final: 0.9123 (mm-30) REVERT: JA 101 GLN cc_start: 0.8949 (mp10) cc_final: 0.8724 (tp-100) REVERT: JA 113 LYS cc_start: 0.9646 (mttt) cc_final: 0.9426 (mtpp) REVERT: JA 117 LYS cc_start: 0.9687 (mmtp) cc_final: 0.9330 (mmmm) REVERT: JA 119 LEU cc_start: 0.9666 (mt) cc_final: 0.9445 (mt) REVERT: JA 120 GLU cc_start: 0.9353 (pt0) cc_final: 0.9143 (pp20) REVERT: U 13 LYS cc_start: 0.9616 (mtpp) cc_final: 0.9339 (mtmm) REVERT: U 19 LEU cc_start: 0.9672 (mm) cc_final: 0.9450 (mm) REVERT: U 27 LYS cc_start: 0.9632 (tttt) cc_final: 0.9304 (ttpp) REVERT: KA 101 GLN cc_start: 0.9011 (mp10) cc_final: 0.8767 (tp-100) REVERT: KA 113 LYS cc_start: 0.9717 (mttt) cc_final: 0.9434 (mtmm) REVERT: KA 117 LYS cc_start: 0.9722 (mmtp) cc_final: 0.9459 (mmmm) REVERT: KA 119 LEU cc_start: 0.9578 (mt) cc_final: 0.9298 (mt) REVERT: V 6 LYS cc_start: 0.9653 (mttt) cc_final: 0.9156 (mtmm) REVERT: V 10 GLU cc_start: 0.9527 (tp30) cc_final: 0.8640 (mm-30) REVERT: V 13 LYS cc_start: 0.9607 (mtpp) cc_final: 0.9129 (mtmm) REVERT: V 24 GLU cc_start: 0.9455 (tp30) cc_final: 0.9001 (tm-30) REVERT: V 27 LYS cc_start: 0.9524 (tttt) cc_final: 0.9213 (ptmm) REVERT: LA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9303 (mt-10) REVERT: LA 113 LYS cc_start: 0.9601 (mttt) cc_final: 0.9369 (mtmm) REVERT: LA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9383 (mmmm) REVERT: W 6 LYS cc_start: 0.9620 (mttm) cc_final: 0.9046 (mtmm) REVERT: W 10 GLU cc_start: 0.9571 (tp30) cc_final: 0.9019 (mm-30) REVERT: W 15 TYR cc_start: 0.9572 (t80) cc_final: 0.9266 (t80) REVERT: W 24 GLU cc_start: 0.9375 (tp30) cc_final: 0.9005 (tm-30) REVERT: W 27 LYS cc_start: 0.9602 (tttt) cc_final: 0.9285 (ptmm) REVERT: MA 113 LYS cc_start: 0.9583 (mttt) cc_final: 0.9299 (mtmm) REVERT: MA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9449 (mmmm) REVERT: MA 119 LEU cc_start: 0.9623 (mt) cc_final: 0.9316 (mt) REVERT: MA 120 GLU cc_start: 0.9314 (pt0) cc_final: 0.9041 (pt0) REVERT: X 19 LEU cc_start: 0.9601 (mm) cc_final: 0.9340 (mm) REVERT: X 24 GLU cc_start: 0.9516 (tp30) cc_final: 0.9259 (tm-30) REVERT: X 27 LYS cc_start: 0.9476 (tttt) cc_final: 0.9245 (ptmm) REVERT: NA 113 LYS cc_start: 0.9616 (mttt) cc_final: 0.9382 (mtpp) REVERT: NA 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9456 (mmmm) REVERT: NA 119 LEU cc_start: 0.9528 (mt) cc_final: 0.9141 (mt) REVERT: Y 20 GLU cc_start: 0.9378 (tm-30) cc_final: 0.9100 (tm-30) REVERT: Y 24 GLU cc_start: 0.9539 (tp30) cc_final: 0.8997 (tm-30) REVERT: OA 117 LYS cc_start: 0.9740 (mttm) cc_final: 0.9516 (mmmm) REVERT: OA 119 LEU cc_start: 0.9533 (mt) cc_final: 0.9290 (mt) REVERT: OA 125 ILE cc_start: 0.9453 (mm) cc_final: 0.9229 (tp) REVERT: Z 13 LYS cc_start: 0.9612 (mtpt) cc_final: 0.9299 (mtmm) REVERT: Z 15 TYR cc_start: 0.9519 (t80) cc_final: 0.8931 (t80) REVERT: Z 19 LEU cc_start: 0.9631 (mm) cc_final: 0.9224 (mm) REVERT: Z 24 GLU cc_start: 0.9597 (tp30) cc_final: 0.9236 (tm-30) REVERT: PA 110 GLU cc_start: 0.9605 (tt0) cc_final: 0.9202 (mt-10) REVERT: PA 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9352 (mtmm) REVERT: PA 119 LEU cc_start: 0.9627 (mt) cc_final: 0.9385 (mt) REVERT: a 13 LYS cc_start: 0.9621 (mtpt) cc_final: 0.9367 (mtmm) REVERT: a 19 LEU cc_start: 0.9606 (mm) cc_final: 0.9382 (mm) REVERT: a 24 GLU cc_start: 0.9324 (tp30) cc_final: 0.8863 (tm-30) REVERT: QA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9418 (mmmm) REVERT: QA 119 LEU cc_start: 0.9601 (mt) cc_final: 0.9270 (mt) REVERT: b 6 LYS cc_start: 0.9620 (mttt) cc_final: 0.9123 (mtmm) REVERT: b 10 GLU cc_start: 0.9510 (tp30) cc_final: 0.9076 (mm-30) REVERT: b 20 GLU cc_start: 0.9395 (tm-30) cc_final: 0.9085 (tm-30) REVERT: b 24 GLU cc_start: 0.9461 (tp30) cc_final: 0.8957 (tm-30) REVERT: b 27 LYS cc_start: 0.9592 (tttt) cc_final: 0.9334 (ptmm) REVERT: RA 106 LYS cc_start: 0.9574 (ptpt) cc_final: 0.9172 (ptpp) REVERT: RA 110 GLU cc_start: 0.9731 (tt0) cc_final: 0.9182 (mt-10) REVERT: RA 117 LYS cc_start: 0.9704 (mmmm) cc_final: 0.9320 (mmmm) REVERT: RA 119 LEU cc_start: 0.9443 (mt) cc_final: 0.9118 (mt) REVERT: c 13 LYS cc_start: 0.9662 (mtpp) cc_final: 0.9291 (mtmm) REVERT: SA 117 LYS cc_start: 0.9754 (mttm) cc_final: 0.9382 (mmmm) REVERT: SA 119 LEU cc_start: 0.9540 (mt) cc_final: 0.9313 (mt) REVERT: d 6 LYS cc_start: 0.9564 (mttm) cc_final: 0.9226 (mtmm) REVERT: d 10 GLU cc_start: 0.9492 (mm-30) cc_final: 0.8885 (mm-30) REVERT: d 24 GLU cc_start: 0.9538 (tp30) cc_final: 0.9050 (tm-30) REVERT: TA 113 LYS cc_start: 0.9688 (mttt) cc_final: 0.9466 (mtpp) REVERT: TA 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9387 (mmmm) REVERT: TA 119 LEU cc_start: 0.9461 (mt) cc_final: 0.9089 (mt) REVERT: TA 125 ILE cc_start: 0.9403 (mm) cc_final: 0.9154 (pt) REVERT: e 10 GLU cc_start: 0.9507 (tp30) cc_final: 0.9285 (mm-30) REVERT: e 19 LEU cc_start: 0.9626 (mm) cc_final: 0.9272 (mm) REVERT: UA 110 GLU cc_start: 0.9668 (tt0) cc_final: 0.9165 (tp30) REVERT: UA 117 LYS cc_start: 0.9771 (mttm) cc_final: 0.9417 (mmmm) REVERT: UA 119 LEU cc_start: 0.9281 (mt) cc_final: 0.8953 (mt) REVERT: UA 124 GLU cc_start: 0.9283 (pp20) cc_final: 0.9024 (pp20) REVERT: f 6 LYS cc_start: 0.9499 (mttt) cc_final: 0.9101 (mtmm) REVERT: f 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.9012 (mm-30) REVERT: VA 113 LYS cc_start: 0.9649 (mttt) cc_final: 0.9269 (mttp) REVERT: VA 117 LYS cc_start: 0.9651 (mmtp) cc_final: 0.9415 (mmmm) REVERT: g 6 LYS cc_start: 0.9564 (mttt) cc_final: 0.9237 (mtpp) REVERT: g 10 GLU cc_start: 0.9386 (tp30) cc_final: 0.8933 (mm-30) REVERT: g 24 GLU cc_start: 0.9318 (tp30) cc_final: 0.8964 (tm-30) REVERT: WA 106 LYS cc_start: 0.9626 (ptpt) cc_final: 0.9422 (ptpp) REVERT: WA 113 LYS cc_start: 0.9668 (mttt) cc_final: 0.9418 (mtpp) REVERT: WA 117 LYS cc_start: 0.9704 (mttm) cc_final: 0.9414 (mmmm) REVERT: WA 119 LEU cc_start: 0.9421 (mt) cc_final: 0.9121 (mt) REVERT: WA 120 GLU cc_start: 0.9380 (pt0) cc_final: 0.9136 (pt0) REVERT: h 6 LYS cc_start: 0.9616 (mttt) cc_final: 0.9071 (mtmm) REVERT: h 10 GLU cc_start: 0.9552 (tp30) cc_final: 0.9036 (mm-30) REVERT: h 19 LEU cc_start: 0.9633 (mm) cc_final: 0.9411 (mm) REVERT: XA 110 GLU cc_start: 0.9645 (tt0) cc_final: 0.9358 (mt-10) REVERT: XA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9559 (mmmm) REVERT: XA 119 LEU cc_start: 0.9454 (mt) cc_final: 0.9158 (mt) REVERT: i 6 LYS cc_start: 0.9584 (mtpp) cc_final: 0.9304 (mtmm) REVERT: i 15 TYR cc_start: 0.9488 (t80) cc_final: 0.9199 (t80) REVERT: i 24 GLU cc_start: 0.9375 (tp30) cc_final: 0.9035 (tm-30) REVERT: YA 119 LEU cc_start: 0.9560 (mt) cc_final: 0.9254 (mt) REVERT: j 6 LYS cc_start: 0.9685 (mtmt) cc_final: 0.9396 (mtmm) REVERT: j 20 GLU cc_start: 0.9409 (tm-30) cc_final: 0.9142 (tm-30) REVERT: j 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9243 (tp30) REVERT: ZA 110 GLU cc_start: 0.9644 (tt0) cc_final: 0.9334 (mt-10) REVERT: ZA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9383 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9632 (mt) cc_final: 0.9358 (mt) REVERT: ZA 120 GLU cc_start: 0.9497 (pt0) cc_final: 0.9112 (pt0) REVERT: k 6 LYS cc_start: 0.9521 (mtmt) cc_final: 0.9180 (mtmm) REVERT: k 10 GLU cc_start: 0.9524 (tp30) cc_final: 0.9047 (mm-30) REVERT: k 13 LYS cc_start: 0.9674 (mtpt) cc_final: 0.9256 (mtmm) REVERT: k 17 LYS cc_start: 0.9730 (tttt) cc_final: 0.9474 (tppp) REVERT: k 20 GLU cc_start: 0.9256 (tm-30) cc_final: 0.8938 (tm-30) REVERT: aA 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.9093 (tp30) REVERT: aA 113 LYS cc_start: 0.9700 (mttt) cc_final: 0.9451 (mtpp) REVERT: aA 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9486 (mmmm) REVERT: aA 119 LEU cc_start: 0.9231 (mt) cc_final: 0.8873 (mt) REVERT: l 20 GLU cc_start: 0.8952 (tm-30) cc_final: 0.8686 (tm-30) REVERT: bA 113 LYS cc_start: 0.9687 (mttt) cc_final: 0.9454 (mttp) REVERT: bA 117 LYS cc_start: 0.9709 (mmtp) cc_final: 0.9459 (mmmm) REVERT: m 6 LYS cc_start: 0.9498 (mttt) cc_final: 0.8889 (mtmm) REVERT: m 10 GLU cc_start: 0.9526 (tp30) cc_final: 0.9000 (mm-30) REVERT: m 13 LYS cc_start: 0.9668 (mtpt) cc_final: 0.9448 (mtpp) REVERT: m 24 GLU cc_start: 0.9278 (tp30) cc_final: 0.9071 (tm-30) REVERT: cA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9418 (mmmm) REVERT: cA 119 LEU cc_start: 0.9478 (mt) cc_final: 0.9202 (mt) REVERT: cA 120 GLU cc_start: 0.9379 (pt0) cc_final: 0.9048 (pt0) REVERT: n 10 GLU cc_start: 0.9519 (tp30) cc_final: 0.9074 (mm-30) REVERT: n 15 TYR cc_start: 0.9492 (t80) cc_final: 0.9216 (t80) REVERT: n 19 LEU cc_start: 0.9658 (mm) cc_final: 0.9329 (mm) REVERT: dA 106 LYS cc_start: 0.9406 (ptpp) cc_final: 0.9171 (ptpp) REVERT: dA 110 GLU cc_start: 0.9675 (mt-10) cc_final: 0.9428 (mt-10) REVERT: dA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9352 (mmmm) REVERT: dA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9393 (mt) REVERT: dA 125 ILE cc_start: 0.9408 (mm) cc_final: 0.9206 (pt) REVERT: o 24 GLU cc_start: 0.9537 (tp30) cc_final: 0.9167 (tm-30) REVERT: o 27 LYS cc_start: 0.9405 (tttt) cc_final: 0.9074 (ptmm) REVERT: eA 117 LYS cc_start: 0.9700 (mttm) cc_final: 0.9496 (mmmm) REVERT: eA 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9195 (mt) REVERT: p 24 GLU cc_start: 0.9651 (tp30) cc_final: 0.9217 (tm-30) REVERT: p 27 LYS cc_start: 0.9618 (tttt) cc_final: 0.9398 (ptmm) REVERT: fA 106 LYS cc_start: 0.9523 (ptpt) cc_final: 0.9193 (ptpp) REVERT: fA 110 GLU cc_start: 0.9594 (tt0) cc_final: 0.9215 (mt-10) REVERT: fA 113 LYS cc_start: 0.9564 (mttt) cc_final: 0.9277 (mtmm) REVERT: fA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9245 (mmmm) REVERT: q 20 GLU cc_start: 0.9337 (tm-30) cc_final: 0.9066 (tm-30) REVERT: q 24 GLU cc_start: 0.9497 (tp30) cc_final: 0.9009 (tm-30) REVERT: q 27 LYS cc_start: 0.9506 (tttt) cc_final: 0.9257 (ptmm) REVERT: gA 119 LEU cc_start: 0.9356 (mt) cc_final: 0.9128 (mt) REVERT: r 6 LYS cc_start: 0.9556 (mttt) cc_final: 0.9330 (mtmt) REVERT: r 13 LYS cc_start: 0.9642 (mtpt) cc_final: 0.9388 (mtmm) REVERT: r 20 GLU cc_start: 0.9315 (tm-30) cc_final: 0.8950 (tm-30) REVERT: hA 117 LYS cc_start: 0.9647 (mmtp) cc_final: 0.9393 (mmmm) REVERT: hA 119 LEU cc_start: 0.9625 (mt) cc_final: 0.9363 (mt) REVERT: s 6 LYS cc_start: 0.9589 (mttt) cc_final: 0.9343 (mtmm) REVERT: s 10 GLU cc_start: 0.9525 (mm-30) cc_final: 0.9187 (mm-30) REVERT: s 13 LYS cc_start: 0.9573 (mtpp) cc_final: 0.9283 (mtmm) REVERT: s 24 GLU cc_start: 0.9502 (tp30) cc_final: 0.9176 (tm-30) REVERT: s 27 LYS cc_start: 0.9450 (tttt) cc_final: 0.9244 (ptmm) REVERT: iA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9499 (mmmm) REVERT: iA 119 LEU cc_start: 0.9364 (mt) cc_final: 0.8984 (mt) REVERT: iA 125 ILE cc_start: 0.9503 (mm) cc_final: 0.9290 (tp) REVERT: t 13 LYS cc_start: 0.9696 (mtpt) cc_final: 0.9440 (mtmm) REVERT: t 20 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8941 (tm-30) REVERT: t 24 GLU cc_start: 0.9443 (tp30) cc_final: 0.8834 (tm-30) REVERT: t 25 ILE cc_start: 0.9454 (mt) cc_final: 0.9253 (mt) REVERT: jA 106 LYS cc_start: 0.9505 (ptpp) cc_final: 0.8943 (ptpp) REVERT: jA 110 GLU cc_start: 0.9754 (tt0) cc_final: 0.9305 (mt-10) REVERT: jA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9488 (mmmm) REVERT: jA 119 LEU cc_start: 0.9391 (mt) cc_final: 0.9101 (mt) REVERT: u 19 LEU cc_start: 0.9521 (mm) cc_final: 0.9296 (mm) REVERT: kA 119 LEU cc_start: 0.9612 (mt) cc_final: 0.9409 (mt) REVERT: v 6 LYS cc_start: 0.9630 (mttt) cc_final: 0.9099 (mtmm) REVERT: v 10 GLU cc_start: 0.9612 (tp30) cc_final: 0.9132 (mm-30) REVERT: lA 106 LYS cc_start: 0.9542 (ptpp) cc_final: 0.9331 (ptpp) REVERT: lA 113 LYS cc_start: 0.9636 (mttt) cc_final: 0.9322 (mtpp) REVERT: lA 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9468 (mmmm) REVERT: lA 119 LEU cc_start: 0.9637 (mt) cc_final: 0.9380 (mt) REVERT: w 24 GLU cc_start: 0.9607 (tp30) cc_final: 0.9253 (tm-30) REVERT: w 27 LYS cc_start: 0.9576 (tttt) cc_final: 0.9332 (ptmm) REVERT: mA 106 LYS cc_start: 0.9600 (ptpt) cc_final: 0.9385 (ptpp) REVERT: mA 117 LYS cc_start: 0.9757 (mttm) cc_final: 0.9412 (mmmm) REVERT: x 13 LYS cc_start: 0.9695 (mtpp) cc_final: 0.9344 (mtmm) REVERT: x 15 TYR cc_start: 0.9502 (t80) cc_final: 0.9259 (t80) REVERT: x 19 LEU cc_start: 0.9731 (mm) cc_final: 0.9394 (mm) REVERT: x 24 GLU cc_start: 0.9464 (mm-30) cc_final: 0.9093 (tm-30) REVERT: nA 106 LYS cc_start: 0.9653 (ptpt) cc_final: 0.9267 (ptpp) REVERT: nA 110 GLU cc_start: 0.9581 (tt0) cc_final: 0.9132 (mt-10) REVERT: nA 113 LYS cc_start: 0.9695 (mttt) cc_final: 0.9332 (mttp) REVERT: nA 119 LEU cc_start: 0.9645 (mt) cc_final: 0.9403 (mt) REVERT: y 10 GLU cc_start: 0.9641 (tp30) cc_final: 0.9342 (mm-30) REVERT: y 24 GLU cc_start: 0.9505 (tp30) cc_final: 0.9179 (tm-30) REVERT: oA 113 LYS cc_start: 0.9745 (mttt) cc_final: 0.9499 (mtpp) REVERT: oA 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9513 (mmmm) REVERT: oA 125 ILE cc_start: 0.9334 (mm) cc_final: 0.9096 (tp) REVERT: z 13 LYS cc_start: 0.9692 (mtpt) cc_final: 0.9401 (mtmm) REVERT: z 19 LEU cc_start: 0.9738 (mm) cc_final: 0.9410 (mm) REVERT: z 20 GLU cc_start: 0.9353 (tm-30) cc_final: 0.9137 (tm-30) REVERT: z 24 GLU cc_start: 0.9688 (tp30) cc_final: 0.9215 (tm-30) REVERT: pA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9395 (mt-10) REVERT: pA 117 LYS cc_start: 0.9747 (mttm) cc_final: 0.9423 (mmmm) REVERT: pA 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9190 (mt) outliers start: 7 outliers final: 1 residues processed: 1484 average time/residue: 0.4155 time to fit residues: 917.3745 Evaluate side-chains 1223 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1222 time to evaluate : 2.875 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=4.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 186 optimal weight: 2.9990 chunk 142 optimal weight: 3.9990 chunk 98 optimal weight: 1.9990 chunk 20 optimal weight: 4.9990 chunk 90 optimal weight: 6.9990 chunk 127 optimal weight: 2.9990 chunk 189 optimal weight: 7.9990 chunk 201 optimal weight: 2.9990 chunk 99 optimal weight: 7.9990 chunk 179 optimal weight: 8.9990 chunk 54 optimal weight: 7.9990 overall best weight: 2.9990 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: FA 122 HIS QA 101 GLN XA 101 GLN ** cA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** iA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** ** pA 101 GLN ** both conformations clash, **PLEASE CHECK MANUALLY** Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8702 moved from start: 0.4084 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.032 23504 Z= 0.218 Angle : 0.524 4.488 31512 Z= 0.299 Chirality : 0.038 0.136 3848 Planarity : 0.002 0.011 3952 Dihedral : 3.769 16.050 3120 Min Nonbonded Distance : 2.168 Molprobity Statistics. All-atom Clashscore : 10.37 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.09 % Allowed : 2.66 % Favored : 97.25 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 5.04 (0.13), residues: 2808 helix: 3.25 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HISiA 122 TYR 0.024 0.002 TYR Y 15 *********************** REFINEMENT MACRO_CYCLE 4 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1485 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 2 poor density : 1483 time to evaluate : 2.711 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 24 GLU cc_start: 0.9535 (tp30) cc_final: 0.9264 (tm-30) REVERT: 0 113 LYS cc_start: 0.9669 (mttt) cc_final: 0.9418 (mtpp) REVERT: 0 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9474 (mmmm) REVERT: 0 119 LEU cc_start: 0.9542 (mt) cc_final: 0.9220 (mt) REVERT: 0 120 GLU cc_start: 0.9449 (pt0) cc_final: 0.9089 (pt0) REVERT: 0 125 ILE cc_start: 0.9415 (mm) cc_final: 0.9166 (pt) REVERT: B 20 GLU cc_start: 0.9375 (tm-30) cc_final: 0.9125 (tm-30) REVERT: B 24 GLU cc_start: 0.9460 (tp30) cc_final: 0.8898 (tm-30) REVERT: B 25 ILE cc_start: 0.9466 (mt) cc_final: 0.9256 (mt) REVERT: 1 113 LYS cc_start: 0.9709 (mtpp) cc_final: 0.9490 (mtpp) REVERT: 1 117 LYS cc_start: 0.9739 (mttm) cc_final: 0.9480 (mmmm) REVERT: 1 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9163 (mt) REVERT: C 13 LYS cc_start: 0.9701 (mtpt) cc_final: 0.9441 (mtmm) REVERT: C 24 GLU cc_start: 0.9680 (tp30) cc_final: 0.9352 (tm-30) REVERT: 2 106 LYS cc_start: 0.9621 (ptpt) cc_final: 0.9314 (ptpp) REVERT: 2 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9274 (mt-10) REVERT: 2 113 LYS cc_start: 0.9735 (mttt) cc_final: 0.9408 (mtmm) REVERT: 2 119 LEU cc_start: 0.9521 (mt) cc_final: 0.9298 (mt) REVERT: D 13 LYS cc_start: 0.9647 (mtpt) cc_final: 0.9296 (mtmm) REVERT: D 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.9105 (tm-30) REVERT: D 27 LYS cc_start: 0.9558 (tttt) cc_final: 0.9218 (ptmm) REVERT: 3 113 LYS cc_start: 0.9714 (mtpt) cc_final: 0.9467 (mtpp) REVERT: 3 117 LYS cc_start: 0.9704 (mmtp) cc_final: 0.9465 (mmmm) REVERT: 3 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9305 (mt) REVERT: E 6 LYS cc_start: 0.9650 (mttt) cc_final: 0.9386 (mttt) REVERT: E 13 LYS cc_start: 0.9688 (mtpp) cc_final: 0.9360 (mtmm) REVERT: E 15 TYR cc_start: 0.9673 (t80) cc_final: 0.9435 (t80) REVERT: E 24 GLU cc_start: 0.9521 (tp30) cc_final: 0.9223 (tm-30) REVERT: E 27 LYS cc_start: 0.9492 (tttt) cc_final: 0.9243 (ptmm) REVERT: 4 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9249 (mt-10) REVERT: 4 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9354 (mtmm) REVERT: 4 117 LYS cc_start: 0.9737 (mmtp) cc_final: 0.9511 (mmmm) REVERT: 4 119 LEU cc_start: 0.9619 (mt) cc_final: 0.9316 (mt) REVERT: F 24 GLU cc_start: 0.9464 (tm-30) cc_final: 0.9032 (tm-30) REVERT: F 27 LYS cc_start: 0.9467 (tttt) cc_final: 0.9135 (ptmm) REVERT: 5 110 GLU cc_start: 0.9703 (tt0) cc_final: 0.9221 (mt-10) REVERT: 5 113 LYS cc_start: 0.9722 (mttt) cc_final: 0.9435 (mtmm) REVERT: 5 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9538 (mmmm) REVERT: 5 119 LEU cc_start: 0.9610 (mt) cc_final: 0.9303 (mt) REVERT: G 20 GLU cc_start: 0.9306 (tm-30) cc_final: 0.9049 (tm-30) REVERT: G 24 GLU cc_start: 0.9423 (tp30) cc_final: 0.8952 (tm-30) REVERT: 6 117 LYS cc_start: 0.9692 (mmtp) cc_final: 0.9361 (mmmm) REVERT: 6 119 LEU cc_start: 0.9490 (mt) cc_final: 0.9227 (mt) REVERT: H 13 LYS cc_start: 0.9628 (mtpt) cc_final: 0.9336 (mtmm) REVERT: H 20 GLU cc_start: 0.9299 (tm-30) cc_final: 0.9089 (tm-30) REVERT: H 24 GLU cc_start: 0.9608 (tp30) cc_final: 0.9227 (tm-30) REVERT: 7 117 LYS cc_start: 0.9735 (mmtp) cc_final: 0.9411 (mmmm) REVERT: 7 120 GLU cc_start: 0.9496 (pt0) cc_final: 0.9247 (pt0) REVERT: I 6 LYS cc_start: 0.9650 (mttm) cc_final: 0.9395 (mtmt) REVERT: I 20 GLU cc_start: 0.9381 (tm-30) cc_final: 0.9021 (tm-30) REVERT: I 24 GLU cc_start: 0.9456 (tp30) cc_final: 0.8946 (tm-30) REVERT: I 25 ILE cc_start: 0.9460 (mt) cc_final: 0.9259 (mt) REVERT: 8 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9341 (mtmm) REVERT: 8 117 LYS cc_start: 0.9765 (mttm) cc_final: 0.9463 (mmmm) REVERT: 8 119 LEU cc_start: 0.9536 (mt) cc_final: 0.9250 (mt) REVERT: J 10 GLU cc_start: 0.9547 (tp30) cc_final: 0.9320 (mm-30) REVERT: J 20 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9049 (tm-30) REVERT: J 24 GLU cc_start: 0.9485 (tp30) cc_final: 0.9094 (tm-30) REVERT: 9 117 LYS cc_start: 0.9707 (mttm) cc_final: 0.9270 (mmmm) REVERT: 9 125 ILE cc_start: 0.9430 (mm) cc_final: 0.9208 (pt) REVERT: K 13 LYS cc_start: 0.9665 (mtpt) cc_final: 0.9332 (mtmm) REVERT: K 19 LEU cc_start: 0.9590 (mm) cc_final: 0.9279 (mm) REVERT: K 20 GLU cc_start: 0.9266 (tm-30) cc_final: 0.9029 (tm-30) REVERT: AA 106 LYS cc_start: 0.9565 (ptpt) cc_final: 0.9277 (ptpp) REVERT: AA 110 GLU cc_start: 0.9642 (tt0) cc_final: 0.9258 (mt-10) REVERT: AA 117 LYS cc_start: 0.9821 (mttm) cc_final: 0.9547 (mmmm) REVERT: AA 119 LEU cc_start: 0.9552 (mt) cc_final: 0.9335 (mt) REVERT: AA 120 GLU cc_start: 0.9465 (pt0) cc_final: 0.9202 (pt0) REVERT: L 8 ASP cc_start: 0.9675 (m-30) cc_final: 0.9471 (m-30) REVERT: L 20 GLU cc_start: 0.9373 (tm-30) cc_final: 0.9161 (tm-30) REVERT: L 24 GLU cc_start: 0.9530 (tp30) cc_final: 0.9061 (tm-30) REVERT: L 27 LYS cc_start: 0.9548 (tttt) cc_final: 0.9145 (ptmm) REVERT: BA 113 LYS cc_start: 0.9711 (mttt) cc_final: 0.9501 (mtpp) REVERT: BA 117 LYS cc_start: 0.9822 (mttm) cc_final: 0.9526 (mmmm) REVERT: BA 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9199 (mt) REVERT: M 6 LYS cc_start: 0.9570 (mttt) cc_final: 0.9085 (mtmm) REVERT: M 10 GLU cc_start: 0.9549 (tp30) cc_final: 0.8928 (mm-30) REVERT: M 24 GLU cc_start: 0.9542 (tp30) cc_final: 0.9317 (tm-30) REVERT: M 27 LYS cc_start: 0.9545 (tttt) cc_final: 0.9295 (ptmm) REVERT: CA 113 LYS cc_start: 0.9657 (mttt) cc_final: 0.9327 (mtmm) REVERT: CA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9356 (mmmm) REVERT: N 10 GLU cc_start: 0.9486 (tp30) cc_final: 0.8947 (mm-30) REVERT: N 15 TYR cc_start: 0.9532 (t80) cc_final: 0.9194 (t80) REVERT: N 24 GLU cc_start: 0.9576 (tp30) cc_final: 0.9199 (tm-30) REVERT: DA 113 LYS cc_start: 0.9599 (mtpp) cc_final: 0.9041 (mtmm) REVERT: DA 117 LYS cc_start: 0.9669 (mttm) cc_final: 0.9408 (mmmm) REVERT: O 6 LYS cc_start: 0.9588 (mttm) cc_final: 0.9304 (mttt) REVERT: O 13 LYS cc_start: 0.9617 (mtpt) cc_final: 0.9301 (mtmm) REVERT: O 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.8882 (tm-30) REVERT: O 27 LYS cc_start: 0.9554 (tttt) cc_final: 0.9289 (ptmm) REVERT: EA 106 LYS cc_start: 0.9522 (ptpp) cc_final: 0.9240 (ptpp) REVERT: EA 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9385 (mtmm) REVERT: EA 117 LYS cc_start: 0.9651 (mmtp) cc_final: 0.9383 (mmmm) REVERT: EA 120 GLU cc_start: 0.9315 (pt0) cc_final: 0.9100 (pt0) REVERT: P 6 LYS cc_start: 0.9696 (mttm) cc_final: 0.8967 (mtmm) REVERT: P 10 GLU cc_start: 0.9512 (tp30) cc_final: 0.8782 (mm-30) REVERT: P 13 LYS cc_start: 0.9625 (mtpp) cc_final: 0.9316 (mtmm) REVERT: P 19 LEU cc_start: 0.9679 (mm) cc_final: 0.9367 (mm) REVERT: P 24 GLU cc_start: 0.9529 (tp30) cc_final: 0.9189 (tm-30) REVERT: P 27 LYS cc_start: 0.9593 (tttt) cc_final: 0.9359 (ptmm) REVERT: FA 110 GLU cc_start: 0.9698 (tt0) cc_final: 0.9488 (tt0) REVERT: FA 113 LYS cc_start: 0.9688 (mttt) cc_final: 0.9424 (mtmm) REVERT: FA 117 LYS cc_start: 0.9803 (mttm) cc_final: 0.9476 (mmmm) REVERT: FA 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9265 (mt) REVERT: Q 10 GLU cc_start: 0.9377 (tp30) cc_final: 0.9023 (mm-30) REVERT: Q 20 GLU cc_start: 0.9327 (tm-30) cc_final: 0.9107 (tm-30) REVERT: Q 24 GLU cc_start: 0.9466 (tp30) cc_final: 0.8893 (tm-30) REVERT: GA 113 LYS cc_start: 0.9604 (mttt) cc_final: 0.9392 (mtpp) REVERT: GA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9411 (mmmm) REVERT: GA 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9337 (mt) REVERT: GA 120 GLU cc_start: 0.9385 (pt0) cc_final: 0.9042 (pt0) REVERT: GA 124 GLU cc_start: 0.9275 (pp20) cc_final: 0.9053 (pp20) REVERT: R 29 GLN cc_start: 0.8274 (mt0) cc_final: 0.7969 (tp-100) REVERT: HA 106 LYS cc_start: 0.9485 (ptpp) cc_final: 0.9083 (ptpp) REVERT: HA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9479 (mmmm) REVERT: HA 119 LEU cc_start: 0.9449 (mt) cc_final: 0.9140 (mt) REVERT: S 13 LYS cc_start: 0.9640 (mtpt) cc_final: 0.9358 (mtmm) REVERT: S 20 GLU cc_start: 0.9294 (tm-30) cc_final: 0.9018 (tm-30) REVERT: IA 106 LYS cc_start: 0.9457 (ptpp) cc_final: 0.9118 (ptpp) REVERT: IA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9449 (mmmm) REVERT: IA 119 LEU cc_start: 0.9507 (mt) cc_final: 0.9228 (mt) REVERT: T 6 LYS cc_start: 0.9636 (mtmt) cc_final: 0.9005 (mtmm) REVERT: T 10 GLU cc_start: 0.9540 (tp30) cc_final: 0.9066 (mm-30) REVERT: JA 113 LYS cc_start: 0.9657 (mttt) cc_final: 0.9424 (mtpp) REVERT: JA 117 LYS cc_start: 0.9708 (mmtp) cc_final: 0.9373 (mmmm) REVERT: JA 119 LEU cc_start: 0.9619 (mt) cc_final: 0.9407 (mt) REVERT: U 13 LYS cc_start: 0.9644 (mtpp) cc_final: 0.9319 (mtmm) REVERT: U 19 LEU cc_start: 0.9638 (mm) cc_final: 0.9302 (mm) REVERT: U 27 LYS cc_start: 0.9643 (tttt) cc_final: 0.9307 (ttpp) REVERT: KA 113 LYS cc_start: 0.9713 (mttt) cc_final: 0.9437 (mtmm) REVERT: KA 117 LYS cc_start: 0.9704 (mmtp) cc_final: 0.9430 (mmmm) REVERT: KA 119 LEU cc_start: 0.9594 (mt) cc_final: 0.9318 (mt) REVERT: KA 125 ILE cc_start: 0.9376 (mm) cc_final: 0.9173 (pt) REVERT: V 6 LYS cc_start: 0.9614 (mttt) cc_final: 0.8932 (mtmm) REVERT: V 10 GLU cc_start: 0.9519 (tp30) cc_final: 0.8616 (mm-30) REVERT: V 13 LYS cc_start: 0.9629 (mtpp) cc_final: 0.9134 (mtmm) REVERT: V 15 TYR cc_start: 0.9517 (t80) cc_final: 0.9271 (t80) REVERT: V 24 GLU cc_start: 0.9500 (tp30) cc_final: 0.9051 (tm-30) REVERT: V 27 LYS cc_start: 0.9514 (tttt) cc_final: 0.9192 (ptmm) REVERT: LA 110 GLU cc_start: 0.9663 (tt0) cc_final: 0.9321 (mt-10) REVERT: LA 113 LYS cc_start: 0.9629 (mttt) cc_final: 0.9390 (mtmm) REVERT: LA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9343 (mmmm) REVERT: LA 127 LYS cc_start: 0.8843 (ptpp) cc_final: 0.8503 (pttm) REVERT: W 6 LYS cc_start: 0.9638 (mttm) cc_final: 0.9068 (mtmm) REVERT: W 10 GLU cc_start: 0.9540 (tp30) cc_final: 0.8972 (mm-30) REVERT: W 15 TYR cc_start: 0.9604 (t80) cc_final: 0.9388 (t80) REVERT: W 24 GLU cc_start: 0.9391 (tp30) cc_final: 0.9008 (tm-30) REVERT: W 27 LYS cc_start: 0.9588 (tttt) cc_final: 0.9271 (ptmm) REVERT: MA 113 LYS cc_start: 0.9587 (mttt) cc_final: 0.9319 (mtmm) REVERT: MA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9341 (mmmm) REVERT: MA 119 LEU cc_start: 0.9543 (mt) cc_final: 0.9287 (mt) REVERT: MA 120 GLU cc_start: 0.9354 (pt0) cc_final: 0.9054 (pp20) REVERT: X 8 ASP cc_start: 0.9687 (m-30) cc_final: 0.9464 (m-30) REVERT: X 19 LEU cc_start: 0.9630 (mm) cc_final: 0.9411 (mm) REVERT: X 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9293 (tm-30) REVERT: X 27 LYS cc_start: 0.9493 (tttt) cc_final: 0.9273 (ptmm) REVERT: NA 113 LYS cc_start: 0.9626 (mttt) cc_final: 0.9421 (mtpp) REVERT: NA 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9462 (mmmm) REVERT: Y 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.9055 (tm-30) REVERT: Y 24 GLU cc_start: 0.9536 (tp30) cc_final: 0.9014 (tm-30) REVERT: OA 117 LYS cc_start: 0.9729 (mttm) cc_final: 0.9493 (mmmm) REVERT: OA 119 LEU cc_start: 0.9501 (mt) cc_final: 0.9299 (mt) REVERT: Z 13 LYS cc_start: 0.9639 (mtpt) cc_final: 0.9304 (mtmm) REVERT: Z 19 LEU cc_start: 0.9591 (mm) cc_final: 0.9354 (mm) REVERT: Z 24 GLU cc_start: 0.9624 (tp30) cc_final: 0.9288 (tm-30) REVERT: PA 110 GLU cc_start: 0.9598 (tt0) cc_final: 0.9186 (mt-10) REVERT: PA 113 LYS cc_start: 0.9722 (mttt) cc_final: 0.9336 (mtmm) REVERT: a 24 GLU cc_start: 0.9326 (tp30) cc_final: 0.8879 (tm-30) REVERT: QA 110 GLU cc_start: 0.9712 (mt-10) cc_final: 0.9427 (mt-10) REVERT: QA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9442 (mmmm) REVERT: QA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9278 (mt) REVERT: QA 125 ILE cc_start: 0.9399 (mm) cc_final: 0.9199 (pt) REVERT: b 6 LYS cc_start: 0.9621 (mttt) cc_final: 0.9169 (mtmm) REVERT: b 10 GLU cc_start: 0.9512 (tp30) cc_final: 0.9066 (mm-30) REVERT: b 20 GLU cc_start: 0.9382 (tm-30) cc_final: 0.9068 (tm-30) REVERT: b 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9145 (tm-30) REVERT: RA 106 LYS cc_start: 0.9601 (ptpt) cc_final: 0.9330 (ptpp) REVERT: RA 117 LYS cc_start: 0.9732 (mmmm) cc_final: 0.9518 (mmmm) REVERT: RA 119 LEU cc_start: 0.9463 (mt) cc_final: 0.9141 (mt) REVERT: c 19 LEU cc_start: 0.9636 (mm) cc_final: 0.9351 (mm) REVERT: c 24 GLU cc_start: 0.9695 (tp30) cc_final: 0.9355 (tm-30) REVERT: SA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9314 (mmmm) REVERT: d 8 ASP cc_start: 0.9703 (m-30) cc_final: 0.9463 (m-30) REVERT: d 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9053 (tm-30) REVERT: TA 113 LYS cc_start: 0.9685 (mttt) cc_final: 0.9448 (mtpp) REVERT: TA 117 LYS cc_start: 0.9724 (mttm) cc_final: 0.9376 (mmmm) REVERT: TA 119 LEU cc_start: 0.9486 (mt) cc_final: 0.9090 (mt) REVERT: TA 124 GLU cc_start: 0.9628 (mm-30) cc_final: 0.9412 (mm-30) REVERT: e 10 GLU cc_start: 0.9526 (tp30) cc_final: 0.9304 (mm-30) REVERT: e 19 LEU cc_start: 0.9620 (mm) cc_final: 0.9246 (mm) REVERT: UA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9457 (mmmm) REVERT: UA 119 LEU cc_start: 0.9317 (mt) cc_final: 0.8968 (mt) REVERT: f 6 LYS cc_start: 0.9541 (mttt) cc_final: 0.9072 (mtmm) REVERT: f 10 GLU cc_start: 0.9556 (tp30) cc_final: 0.9000 (mm-30) REVERT: f 24 GLU cc_start: 0.9321 (tm-30) cc_final: 0.8870 (tm-30) REVERT: VA 106 LYS cc_start: 0.9433 (ptpp) cc_final: 0.9203 (ptpp) REVERT: VA 113 LYS cc_start: 0.9649 (mttt) cc_final: 0.9299 (mtmm) REVERT: VA 117 LYS cc_start: 0.9679 (mmtp) cc_final: 0.9447 (mmmm) REVERT: g 6 LYS cc_start: 0.9594 (mttt) cc_final: 0.9058 (mtpp) REVERT: g 10 GLU cc_start: 0.9413 (tp30) cc_final: 0.8943 (mm-30) REVERT: g 24 GLU cc_start: 0.9322 (tp30) cc_final: 0.8979 (tm-30) REVERT: WA 117 LYS cc_start: 0.9727 (mttm) cc_final: 0.9411 (mmmm) REVERT: WA 119 LEU cc_start: 0.9439 (mt) cc_final: 0.9145 (mt) REVERT: WA 120 GLU cc_start: 0.9452 (pt0) cc_final: 0.9186 (pt0) REVERT: h 6 LYS cc_start: 0.9604 (mttt) cc_final: 0.9068 (mtmm) REVERT: h 10 GLU cc_start: 0.9523 (tp30) cc_final: 0.9012 (mm-30) REVERT: h 24 GLU cc_start: 0.9674 (tp30) cc_final: 0.9245 (tm-30) REVERT: XA 110 GLU cc_start: 0.9636 (tt0) cc_final: 0.9376 (mt-10) REVERT: XA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9387 (mmmm) REVERT: i 6 LYS cc_start: 0.9584 (mtpp) cc_final: 0.9312 (mtmm) REVERT: i 24 GLU cc_start: 0.9420 (tp30) cc_final: 0.9017 (tm-30) REVERT: YA 119 LEU cc_start: 0.9582 (mt) cc_final: 0.9247 (mt) REVERT: j 6 LYS cc_start: 0.9666 (mtmt) cc_final: 0.9396 (mtmm) REVERT: j 20 GLU cc_start: 0.9403 (tm-30) cc_final: 0.9114 (tm-30) REVERT: j 24 GLU cc_start: 0.9537 (tp30) cc_final: 0.9304 (tp30) REVERT: ZA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9408 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9601 (mt) cc_final: 0.9376 (mt) REVERT: k 10 GLU cc_start: 0.9538 (tp30) cc_final: 0.9069 (mm-30) REVERT: k 13 LYS cc_start: 0.9687 (mtpt) cc_final: 0.9303 (mtmm) REVERT: k 17 LYS cc_start: 0.9741 (tttt) cc_final: 0.9480 (tppp) REVERT: k 20 GLU cc_start: 0.9247 (tm-30) cc_final: 0.8932 (tm-30) REVERT: k 24 GLU cc_start: 0.9625 (tp30) cc_final: 0.9165 (tp30) REVERT: aA 110 GLU cc_start: 0.9658 (tt0) cc_final: 0.9159 (tp30) REVERT: aA 113 LYS cc_start: 0.9715 (mttt) cc_final: 0.9449 (mtpp) REVERT: aA 117 LYS cc_start: 0.9798 (mttm) cc_final: 0.9489 (mmmm) REVERT: aA 119 LEU cc_start: 0.9279 (mt) cc_final: 0.8889 (mt) REVERT: aA 124 GLU cc_start: 0.9547 (tm-30) cc_final: 0.9313 (tm-30) REVERT: l 20 GLU cc_start: 0.9002 (tm-30) cc_final: 0.8723 (tm-30) REVERT: bA 113 LYS cc_start: 0.9658 (mttt) cc_final: 0.9449 (mttp) REVERT: bA 117 LYS cc_start: 0.9700 (mmtp) cc_final: 0.9413 (mmmm) REVERT: bA 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9328 (mt) REVERT: m 8 ASP cc_start: 0.9671 (m-30) cc_final: 0.9455 (m-30) REVERT: m 13 LYS cc_start: 0.9655 (mtpt) cc_final: 0.9341 (mtmm) REVERT: m 24 GLU cc_start: 0.9340 (tp30) cc_final: 0.9082 (tm-30) REVERT: cA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9427 (mmmm) REVERT: cA 119 LEU cc_start: 0.9490 (mt) cc_final: 0.9266 (mt) REVERT: cA 120 GLU cc_start: 0.9381 (pt0) cc_final: 0.9026 (pt0) REVERT: n 15 TYR cc_start: 0.9518 (t80) cc_final: 0.9294 (t80) REVERT: n 19 LEU cc_start: 0.9664 (mm) cc_final: 0.9350 (mm) REVERT: n 24 GLU cc_start: 0.9569 (mm-30) cc_final: 0.9090 (tm-30) REVERT: dA 110 GLU cc_start: 0.9695 (mt-10) cc_final: 0.9426 (mt-10) REVERT: o 10 GLU cc_start: 0.9496 (mm-30) cc_final: 0.8793 (mm-30) REVERT: o 24 GLU cc_start: 0.9548 (tp30) cc_final: 0.9154 (tm-30) REVERT: o 27 LYS cc_start: 0.9433 (tttt) cc_final: 0.9093 (ptmm) REVERT: eA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9539 (mmmm) REVERT: eA 119 LEU cc_start: 0.9507 (mt) cc_final: 0.9201 (mt) REVERT: eA 120 GLU cc_start: 0.9391 (pt0) cc_final: 0.9132 (pt0) REVERT: p 24 GLU cc_start: 0.9675 (tp30) cc_final: 0.9256 (tm-30) REVERT: p 27 LYS cc_start: 0.9622 (tttt) cc_final: 0.9393 (ptmm) REVERT: fA 106 LYS cc_start: 0.9528 (ptpt) cc_final: 0.9173 (ptpp) REVERT: fA 110 GLU cc_start: 0.9635 (tt0) cc_final: 0.9153 (mt-10) REVERT: fA 113 LYS cc_start: 0.9560 (mttt) cc_final: 0.9298 (mtmm) REVERT: fA 117 LYS cc_start: 0.9719 (mttm) cc_final: 0.9378 (mmmm) REVERT: q 8 ASP cc_start: 0.9705 (m-30) cc_final: 0.9414 (m-30) REVERT: q 20 GLU cc_start: 0.9313 (tm-30) cc_final: 0.9036 (tm-30) REVERT: q 24 GLU cc_start: 0.9503 (tp30) cc_final: 0.9007 (tm-30) REVERT: q 27 LYS cc_start: 0.9517 (tttt) cc_final: 0.9240 (ptmm) REVERT: gA 117 LYS cc_start: 0.9704 (mmmm) cc_final: 0.9497 (mmmm) REVERT: gA 119 LEU cc_start: 0.9375 (mt) cc_final: 0.9132 (mt) REVERT: r 20 GLU cc_start: 0.9301 (tm-30) cc_final: 0.8978 (tm-30) REVERT: hA 117 LYS cc_start: 0.9665 (mmtp) cc_final: 0.9421 (mmmm) REVERT: s 6 LYS cc_start: 0.9619 (mttt) cc_final: 0.9380 (mtmm) REVERT: s 24 GLU cc_start: 0.9509 (tp30) cc_final: 0.9155 (tm-30) REVERT: iA 117 LYS cc_start: 0.9823 (mttm) cc_final: 0.9439 (mmmm) REVERT: iA 119 LEU cc_start: 0.9449 (mt) cc_final: 0.9139 (mt) REVERT: iA 120 GLU cc_start: 0.9352 (pt0) cc_final: 0.9068 (pp20) REVERT: iA 125 ILE cc_start: 0.9505 (mm) cc_final: 0.9282 (tp) REVERT: t 13 LYS cc_start: 0.9738 (mtpt) cc_final: 0.9475 (mtmm) REVERT: t 20 GLU cc_start: 0.9277 (tm-30) cc_final: 0.8984 (tm-30) REVERT: t 24 GLU cc_start: 0.9498 (tp30) cc_final: 0.8942 (tm-30) REVERT: jA 110 GLU cc_start: 0.9753 (tt0) cc_final: 0.9328 (mt-10) REVERT: jA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9489 (mmmm) REVERT: jA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9154 (mt) REVERT: kA 113 LYS cc_start: 0.9593 (mtpp) cc_final: 0.9361 (mtpp) REVERT: kA 119 LEU cc_start: 0.9556 (mt) cc_final: 0.9270 (mt) REVERT: v 10 GLU cc_start: 0.9597 (tp30) cc_final: 0.9057 (mm-30) REVERT: lA 106 LYS cc_start: 0.9552 (ptpp) cc_final: 0.9321 (ptpp) REVERT: lA 113 LYS cc_start: 0.9662 (mttt) cc_final: 0.9376 (mtpp) REVERT: lA 117 LYS cc_start: 0.9830 (mttm) cc_final: 0.9363 (mmmm) REVERT: lA 119 LEU cc_start: 0.9638 (mt) cc_final: 0.9429 (mt) REVERT: lA 120 GLU cc_start: 0.9472 (pt0) cc_final: 0.9218 (pp20) REVERT: w 10 GLU cc_start: 0.9563 (mm-30) cc_final: 0.9337 (mm-30) REVERT: w 24 GLU cc_start: 0.9633 (tp30) cc_final: 0.9424 (tm-30) REVERT: w 27 LYS cc_start: 0.9569 (tttt) cc_final: 0.9321 (ttpp) REVERT: mA 117 LYS cc_start: 0.9748 (mttm) cc_final: 0.9415 (mmmm) REVERT: x 13 LYS cc_start: 0.9715 (mtpp) cc_final: 0.9420 (mtmm) REVERT: x 15 TYR cc_start: 0.9533 (t80) cc_final: 0.9316 (t80) REVERT: x 19 LEU cc_start: 0.9746 (mm) cc_final: 0.9417 (mm) REVERT: x 24 GLU cc_start: 0.9478 (mm-30) cc_final: 0.9094 (tm-30) REVERT: nA 106 LYS cc_start: 0.9641 (ptpt) cc_final: 0.9271 (ptpp) REVERT: nA 110 GLU cc_start: 0.9624 (tt0) cc_final: 0.9145 (mt-10) REVERT: nA 113 LYS cc_start: 0.9672 (mttt) cc_final: 0.9324 (mttp) REVERT: nA 117 LYS cc_start: 0.9766 (mmtp) cc_final: 0.9523 (mmmm) REVERT: y 15 TYR cc_start: 0.9607 (t80) cc_final: 0.9366 (t80) REVERT: y 24 GLU cc_start: 0.9534 (tp30) cc_final: 0.9215 (tm-30) REVERT: oA 113 LYS cc_start: 0.9774 (mttt) cc_final: 0.9503 (mtpp) REVERT: oA 125 ILE cc_start: 0.9331 (mm) cc_final: 0.9120 (pt) REVERT: z 13 LYS cc_start: 0.9726 (mtpt) cc_final: 0.9466 (mtmm) REVERT: z 20 GLU cc_start: 0.9331 (tm-30) cc_final: 0.9111 (tm-30) REVERT: z 24 GLU cc_start: 0.9698 (tp30) cc_final: 0.9254 (tm-30) REVERT: pA 110 GLU cc_start: 0.9649 (tt0) cc_final: 0.9331 (mt-10) REVERT: pA 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9449 (mmmm) REVERT: pA 119 LEU cc_start: 0.9539 (mt) cc_final: 0.9216 (mt) outliers start: 2 outliers final: 0 residues processed: 1484 average time/residue: 0.3798 time to fit residues: 831.9188 Evaluate side-chains 1191 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1191 time to evaluate : 2.666 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 167 optimal weight: 1.9990 chunk 114 optimal weight: 0.9980 chunk 2 optimal weight: 0.8980 chunk 149 optimal weight: 0.8980 chunk 82 optimal weight: 10.0000 chunk 171 optimal weight: 10.0000 chunk 138 optimal weight: 8.9990 chunk 0 optimal weight: 10.0000 chunk 102 optimal weight: 4.9990 chunk 180 optimal weight: 2.9990 chunk 50 optimal weight: 1.9990 overall best weight: 1.3584 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: EA 101 GLN QA 101 GLN XA 101 GLN fA 122 HIS pA 101 GLN Total number of N/Q/H flips: 5 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8664 moved from start: 0.4544 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.030 23504 Z= 0.170 Angle : 0.526 5.110 31512 Z= 0.289 Chirality : 0.037 0.122 3848 Planarity : 0.002 0.012 3952 Dihedral : 3.865 16.077 3120 Min Nonbonded Distance : 2.179 Molprobity Statistics. All-atom Clashscore : 7.79 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.46 % Allowed : 1.14 % Favored : 98.40 % 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: 4.92 (0.13), residues: 2808 helix: 3.18 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HISIA 122 TYR 0.029 0.002 TYR Z 15 *********************** REFINEMENT MACRO_CYCLE 5 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1484 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 10 poor density : 1474 time to evaluate : 2.665 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: A 6 LYS cc_start: 0.9374 (mtmm) cc_final: 0.9040 (mtmm) REVERT: A 10 GLU cc_start: 0.9428 (mm-30) cc_final: 0.8498 (mm-30) REVERT: A 13 LYS cc_start: 0.9716 (mtpp) cc_final: 0.9456 (mtmm) REVERT: A 24 GLU cc_start: 0.9497 (tp30) cc_final: 0.9257 (tm-30) REVERT: 0 113 LYS cc_start: 0.9670 (mttt) cc_final: 0.9384 (mtpp) REVERT: 0 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9433 (mmmm) REVERT: 0 119 LEU cc_start: 0.9501 (mt) cc_final: 0.9177 (mt) REVERT: 0 120 GLU cc_start: 0.9469 (pt0) cc_final: 0.9107 (pt0) REVERT: 0 125 ILE cc_start: 0.9419 (mm) cc_final: 0.9175 (pt) REVERT: B 13 LYS cc_start: 0.9679 (mtpp) cc_final: 0.9281 (mtmm) REVERT: B 20 GLU cc_start: 0.9377 (tm-30) cc_final: 0.9104 (tm-30) REVERT: B 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.9006 (tm-30) REVERT: B 25 ILE cc_start: 0.9413 (mt) cc_final: 0.9090 (mt) REVERT: B 29 GLN cc_start: 0.8296 (mt0) cc_final: 0.7952 (tp-100) REVERT: 1 113 LYS cc_start: 0.9726 (mtpp) cc_final: 0.9496 (mtpp) REVERT: 1 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9449 (mmmm) REVERT: 1 119 LEU cc_start: 0.9492 (mt) cc_final: 0.9168 (mt) REVERT: C 10 GLU cc_start: 0.9548 (tp30) cc_final: 0.8667 (mm-30) REVERT: C 13 LYS cc_start: 0.9707 (mtpt) cc_final: 0.9283 (mtmm) REVERT: C 24 GLU cc_start: 0.9638 (tp30) cc_final: 0.9368 (tm-30) REVERT: 2 106 LYS cc_start: 0.9621 (ptpt) cc_final: 0.9298 (ptpp) REVERT: 2 110 GLU cc_start: 0.9602 (tt0) cc_final: 0.9255 (mt-10) REVERT: 2 113 LYS cc_start: 0.9733 (mttt) cc_final: 0.9409 (mtmm) REVERT: 2 117 LYS cc_start: 0.9710 (mmtp) cc_final: 0.9456 (mmmm) REVERT: 2 119 LEU cc_start: 0.9461 (mt) cc_final: 0.9167 (mt) REVERT: D 13 LYS cc_start: 0.9644 (mtpt) cc_final: 0.9266 (mtmm) REVERT: D 24 GLU cc_start: 0.9514 (tp30) cc_final: 0.9098 (tm-30) REVERT: D 27 LYS cc_start: 0.9469 (tttt) cc_final: 0.9216 (ptmm) REVERT: 3 106 LYS cc_start: 0.9638 (ptpt) cc_final: 0.9382 (ptpp) REVERT: 3 113 LYS cc_start: 0.9680 (mtpt) cc_final: 0.9439 (mtpp) REVERT: 3 117 LYS cc_start: 0.9683 (mmtp) cc_final: 0.9395 (mmmm) REVERT: 3 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9281 (mt) REVERT: E 13 LYS cc_start: 0.9679 (mtpp) cc_final: 0.9345 (mtmm) REVERT: E 15 TYR cc_start: 0.9618 (t80) cc_final: 0.9344 (t80) REVERT: E 24 GLU cc_start: 0.9509 (tp30) cc_final: 0.9136 (tm-30) REVERT: E 27 LYS cc_start: 0.9513 (tttt) cc_final: 0.9269 (ptmm) REVERT: 4 113 LYS cc_start: 0.9667 (mttt) cc_final: 0.9344 (mtmm) REVERT: 4 117 LYS cc_start: 0.9747 (mmtp) cc_final: 0.9509 (mmmm) REVERT: 4 119 LEU cc_start: 0.9579 (mt) cc_final: 0.9375 (mt) REVERT: F 19 LEU cc_start: 0.9525 (mm) cc_final: 0.9102 (mm) REVERT: F 24 GLU cc_start: 0.9372 (tm-30) cc_final: 0.9041 (tm-30) REVERT: F 27 LYS cc_start: 0.9414 (tttt) cc_final: 0.9117 (ptmm) REVERT: 5 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9409 (mtmm) REVERT: 5 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9526 (mmmm) REVERT: 5 119 LEU cc_start: 0.9516 (mt) cc_final: 0.9240 (mt) REVERT: G 20 GLU cc_start: 0.9310 (tm-30) cc_final: 0.9065 (tm-30) REVERT: G 24 GLU cc_start: 0.9379 (tp30) cc_final: 0.8946 (tm-30) REVERT: 6 117 LYS cc_start: 0.9665 (mmtp) cc_final: 0.9446 (mmmm) REVERT: 6 119 LEU cc_start: 0.9444 (mt) cc_final: 0.9188 (mt) REVERT: H 10 GLU cc_start: 0.9520 (tp30) cc_final: 0.9020 (mm-30) REVERT: H 13 LYS cc_start: 0.9636 (mtpt) cc_final: 0.9415 (mtpp) REVERT: H 20 GLU cc_start: 0.9285 (tm-30) cc_final: 0.9056 (tm-30) REVERT: H 24 GLU cc_start: 0.9568 (tp30) cc_final: 0.9207 (tm-30) REVERT: 7 117 LYS cc_start: 0.9723 (mmtp) cc_final: 0.9426 (mmmm) REVERT: 7 119 LEU cc_start: 0.9568 (mt) cc_final: 0.9306 (mt) REVERT: 7 120 GLU cc_start: 0.9441 (pt0) cc_final: 0.9229 (pt0) REVERT: 7 127 LYS cc_start: 0.8766 (ptpp) cc_final: 0.8464 (pttm) REVERT: I 10 GLU cc_start: 0.9461 (tp30) cc_final: 0.9023 (mm-30) REVERT: I 19 LEU cc_start: 0.9622 (mm) cc_final: 0.9353 (mm) REVERT: I 20 GLU cc_start: 0.9327 (tm-30) cc_final: 0.8969 (tm-30) REVERT: I 24 GLU cc_start: 0.9431 (tp30) cc_final: 0.8911 (tm-30) REVERT: 8 117 LYS cc_start: 0.9766 (mttm) cc_final: 0.9465 (mmmm) REVERT: 8 119 LEU cc_start: 0.9388 (mt) cc_final: 0.9106 (mt) REVERT: 8 120 GLU cc_start: 0.9338 (OUTLIER) cc_final: 0.8945 (pm20) REVERT: J 6 LYS cc_start: 0.9729 (mtpp) cc_final: 0.9496 (mtmm) REVERT: J 10 GLU cc_start: 0.9532 (tp30) cc_final: 0.9255 (mm-30) REVERT: J 13 LYS cc_start: 0.9677 (mtpp) cc_final: 0.9415 (mtpp) REVERT: J 20 GLU cc_start: 0.9383 (tm-30) cc_final: 0.9049 (tm-30) REVERT: J 24 GLU cc_start: 0.9462 (tp30) cc_final: 0.9078 (tm-30) REVERT: 9 117 LYS cc_start: 0.9700 (mttm) cc_final: 0.9248 (mmmm) REVERT: 9 119 LEU cc_start: 0.9500 (mt) cc_final: 0.9219 (mt) REVERT: 9 125 ILE cc_start: 0.9463 (mm) cc_final: 0.9257 (pt) REVERT: K 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9403 (mtmm) REVERT: K 19 LEU cc_start: 0.9586 (mm) cc_final: 0.9313 (mm) REVERT: AA 106 LYS cc_start: 0.9555 (ptpt) cc_final: 0.9251 (ptpp) REVERT: AA 110 GLU cc_start: 0.9650 (tt0) cc_final: 0.9256 (mt-10) REVERT: AA 117 LYS cc_start: 0.9830 (mttm) cc_final: 0.9568 (mmmm) REVERT: AA 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9238 (mt) REVERT: AA 120 GLU cc_start: 0.9473 (pt0) cc_final: 0.9260 (pt0) REVERT: L 8 ASP cc_start: 0.9740 (m-30) cc_final: 0.9497 (m-30) REVERT: L 10 GLU cc_start: 0.9573 (tp30) cc_final: 0.9023 (mm-30) REVERT: L 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9006 (tm-30) REVERT: L 27 LYS cc_start: 0.9622 (tttt) cc_final: 0.9212 (ptmm) REVERT: BA 117 LYS cc_start: 0.9816 (mttm) cc_final: 0.9517 (mmmm) REVERT: BA 119 LEU cc_start: 0.9405 (mt) cc_final: 0.9149 (mt) REVERT: M 13 LYS cc_start: 0.9664 (mtpp) cc_final: 0.9395 (mtmm) REVERT: M 24 GLU cc_start: 0.9513 (tp30) cc_final: 0.9001 (tm-30) REVERT: M 25 ILE cc_start: 0.9307 (mt) cc_final: 0.9057 (mt) REVERT: M 29 GLN cc_start: 0.8273 (mt0) cc_final: 0.7953 (tp-100) REVERT: CA 113 LYS cc_start: 0.9640 (mttt) cc_final: 0.9318 (mtmm) REVERT: CA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9313 (mmmm) REVERT: CA 119 LEU cc_start: 0.9586 (mt) cc_final: 0.9358 (mt) REVERT: CA 124 GLU cc_start: 0.9084 (pp20) cc_final: 0.8591 (pp20) REVERT: CA 125 ILE cc_start: 0.9472 (mm) cc_final: 0.9231 (mm) REVERT: N 10 GLU cc_start: 0.9467 (tp30) cc_final: 0.8917 (mm-30) REVERT: N 15 TYR cc_start: 0.9538 (t80) cc_final: 0.9053 (t80) REVERT: N 19 LEU cc_start: 0.9558 (mm) cc_final: 0.8851 (mm) REVERT: N 24 GLU cc_start: 0.9553 (tp30) cc_final: 0.9172 (tm-30) REVERT: DA 106 LYS cc_start: 0.9534 (ptmm) cc_final: 0.9209 (ptpp) REVERT: DA 113 LYS cc_start: 0.9605 (mtpp) cc_final: 0.9123 (mtmm) REVERT: DA 117 LYS cc_start: 0.9656 (mttm) cc_final: 0.9344 (mmmm) REVERT: DA 119 LEU cc_start: 0.9688 (mt) cc_final: 0.9444 (mt) REVERT: O 6 LYS cc_start: 0.9537 (mttm) cc_final: 0.9307 (mtmm) REVERT: O 13 LYS cc_start: 0.9609 (mtpt) cc_final: 0.9265 (mtmm) REVERT: O 24 GLU cc_start: 0.9451 (tp30) cc_final: 0.8915 (tm-30) REVERT: O 26 LEU cc_start: 0.9579 (mm) cc_final: 0.9292 (mm) REVERT: O 27 LYS cc_start: 0.9532 (tttt) cc_final: 0.9283 (ttmm) REVERT: EA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9418 (mtmm) REVERT: EA 117 LYS cc_start: 0.9652 (mmtp) cc_final: 0.9415 (mmmm) REVERT: EA 119 LEU cc_start: 0.9610 (mt) cc_final: 0.9294 (mt) REVERT: P 10 GLU cc_start: 0.9513 (tp30) cc_final: 0.8888 (mm-30) REVERT: P 19 LEU cc_start: 0.9672 (mm) cc_final: 0.9237 (mm) REVERT: P 24 GLU cc_start: 0.9481 (tp30) cc_final: 0.9191 (tm-30) REVERT: P 27 LYS cc_start: 0.9588 (tttt) cc_final: 0.9365 (ptmm) REVERT: FA 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9428 (mtmm) REVERT: FA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9475 (mmmm) REVERT: FA 119 LEU cc_start: 0.9480 (mt) cc_final: 0.9207 (mt) REVERT: FA 120 GLU cc_start: 0.9401 (pm20) cc_final: 0.9118 (pm20) REVERT: Q 10 GLU cc_start: 0.9388 (tp30) cc_final: 0.8978 (mm-30) REVERT: Q 20 GLU cc_start: 0.9310 (tm-30) cc_final: 0.9092 (tm-30) REVERT: Q 24 GLU cc_start: 0.9419 (tp30) cc_final: 0.8878 (tm-30) REVERT: GA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9388 (mmmm) REVERT: GA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9278 (mt) REVERT: GA 120 GLU cc_start: 0.9391 (pt0) cc_final: 0.9058 (pt0) REVERT: R 8 ASP cc_start: 0.9794 (m-30) cc_final: 0.9543 (m-30) REVERT: HA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9437 (mmmm) REVERT: HA 119 LEU cc_start: 0.9425 (mt) cc_final: 0.9116 (mt) REVERT: S 13 LYS cc_start: 0.9678 (mtpt) cc_final: 0.9346 (mtmm) REVERT: S 20 GLU cc_start: 0.9250 (tm-30) cc_final: 0.8949 (tm-30) REVERT: IA 106 LYS cc_start: 0.9446 (ptpp) cc_final: 0.9119 (ptpp) REVERT: IA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9493 (mmmm) REVERT: IA 119 LEU cc_start: 0.9447 (mt) cc_final: 0.9107 (mt) REVERT: T 6 LYS cc_start: 0.9633 (mtmt) cc_final: 0.9275 (mtmm) REVERT: T 10 GLU cc_start: 0.9529 (tp30) cc_final: 0.9017 (mm-30) REVERT: T 26 LEU cc_start: 0.9473 (mm) cc_final: 0.9248 (mm) REVERT: JA 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9442 (mtpp) REVERT: JA 119 LEU cc_start: 0.9528 (mt) cc_final: 0.9200 (mt) REVERT: U 13 LYS cc_start: 0.9622 (mtpp) cc_final: 0.9325 (mtmm) REVERT: U 19 LEU cc_start: 0.9657 (mm) cc_final: 0.9296 (mm) REVERT: U 27 LYS cc_start: 0.9633 (tttt) cc_final: 0.9321 (ttpp) REVERT: KA 101 GLN cc_start: 0.9064 (mp10) cc_final: 0.8859 (tp-100) REVERT: KA 113 LYS cc_start: 0.9684 (mttt) cc_final: 0.9371 (mtmm) REVERT: KA 117 LYS cc_start: 0.9703 (mmtp) cc_final: 0.9432 (mmmm) REVERT: KA 119 LEU cc_start: 0.9546 (mt) cc_final: 0.9336 (mt) REVERT: V 6 LYS cc_start: 0.9609 (mttt) cc_final: 0.8886 (mtmm) REVERT: V 10 GLU cc_start: 0.9518 (tp30) cc_final: 0.8709 (mm-30) REVERT: V 13 LYS cc_start: 0.9643 (mtpp) cc_final: 0.9320 (mtmm) REVERT: V 15 TYR cc_start: 0.9469 (t80) cc_final: 0.9251 (t80) REVERT: V 24 GLU cc_start: 0.9463 (tp30) cc_final: 0.9038 (tm-30) REVERT: V 27 LYS cc_start: 0.9501 (tttt) cc_final: 0.9190 (ptmm) REVERT: LA 106 LYS cc_start: 0.9349 (ptpp) cc_final: 0.9034 (ptpp) REVERT: LA 110 GLU cc_start: 0.9664 (tt0) cc_final: 0.9384 (mp0) REVERT: LA 113 LYS cc_start: 0.9624 (mttt) cc_final: 0.9417 (mtmm) REVERT: LA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9324 (mmmm) REVERT: LA 119 LEU cc_start: 0.9533 (mt) cc_final: 0.9270 (mt) REVERT: LA 127 LYS cc_start: 0.8801 (ptpp) cc_final: 0.8464 (pttm) REVERT: W 10 GLU cc_start: 0.9544 (tp30) cc_final: 0.8956 (mm-30) REVERT: W 15 TYR cc_start: 0.9560 (t80) cc_final: 0.9168 (t80) REVERT: W 24 GLU cc_start: 0.9369 (tp30) cc_final: 0.8956 (tm-30) REVERT: W 27 LYS cc_start: 0.9574 (tttt) cc_final: 0.9273 (ptmm) REVERT: MA 113 LYS cc_start: 0.9562 (mttt) cc_final: 0.9255 (mtmm) REVERT: MA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9444 (mmmm) REVERT: MA 119 LEU cc_start: 0.9563 (mt) cc_final: 0.9289 (mt) REVERT: MA 120 GLU cc_start: 0.9305 (pt0) cc_final: 0.8983 (pt0) REVERT: X 24 GLU cc_start: 0.9491 (tp30) cc_final: 0.9248 (tm-30) REVERT: X 27 LYS cc_start: 0.9456 (tttt) cc_final: 0.9218 (ptmm) REVERT: NA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9525 (mmmm) REVERT: NA 119 LEU cc_start: 0.9589 (mt) cc_final: 0.9308 (mt) REVERT: NA 120 GLU cc_start: 0.9376 (pt0) cc_final: 0.9130 (pt0) REVERT: Y 20 GLU cc_start: 0.9327 (tm-30) cc_final: 0.9079 (tm-30) REVERT: Y 24 GLU cc_start: 0.9492 (tp30) cc_final: 0.9025 (tm-30) REVERT: OA 119 LEU cc_start: 0.9460 (mt) cc_final: 0.9210 (mt) REVERT: OA 127 LYS cc_start: 0.9444 (ptmm) cc_final: 0.9236 (pttm) REVERT: Z 13 LYS cc_start: 0.9582 (mtpt) cc_final: 0.9304 (mtmm) REVERT: Z 19 LEU cc_start: 0.9617 (mm) cc_final: 0.9396 (mm) REVERT: Z 24 GLU cc_start: 0.9596 (tp30) cc_final: 0.9236 (tm-30) REVERT: PA 106 LYS cc_start: 0.9607 (ptpt) cc_final: 0.9241 (ptpp) REVERT: PA 110 GLU cc_start: 0.9641 (tt0) cc_final: 0.9179 (mt-10) REVERT: PA 113 LYS cc_start: 0.9718 (mttt) cc_final: 0.9362 (mtmm) REVERT: PA 117 LYS cc_start: 0.9680 (mmtp) cc_final: 0.9450 (mmmm) REVERT: PA 119 LEU cc_start: 0.9616 (mt) cc_final: 0.9362 (mt) REVERT: a 10 GLU cc_start: 0.9498 (tp30) cc_final: 0.9082 (mm-30) REVERT: a 24 GLU cc_start: 0.9293 (tp30) cc_final: 0.8934 (tm-30) REVERT: QA 117 LYS cc_start: 0.9721 (mttm) cc_final: 0.9362 (mmmm) REVERT: QA 119 LEU cc_start: 0.9563 (mt) cc_final: 0.9282 (mt) REVERT: QA 125 ILE cc_start: 0.9391 (mm) cc_final: 0.9191 (pt) REVERT: b 6 LYS cc_start: 0.9634 (mttt) cc_final: 0.9003 (mtmm) REVERT: b 10 GLU cc_start: 0.9505 (tp30) cc_final: 0.8994 (mm-30) REVERT: b 20 GLU cc_start: 0.9362 (tm-30) cc_final: 0.9048 (tm-30) REVERT: b 24 GLU cc_start: 0.9446 (tp30) cc_final: 0.9156 (tm-30) REVERT: RA 106 LYS cc_start: 0.9592 (ptpt) cc_final: 0.9326 (ptpp) REVERT: RA 117 LYS cc_start: 0.9731 (mmmm) cc_final: 0.9455 (mmmm) REVERT: RA 119 LEU cc_start: 0.9373 (mt) cc_final: 0.9026 (mt) REVERT: RA 127 LYS cc_start: 0.8766 (ptpp) cc_final: 0.8564 (pttm) REVERT: c 13 LYS cc_start: 0.9619 (mtpp) cc_final: 0.9265 (mtmm) REVERT: c 19 LEU cc_start: 0.9631 (mm) cc_final: 0.9296 (mm) REVERT: c 24 GLU cc_start: 0.9626 (tp30) cc_final: 0.9394 (tm-30) REVERT: c 29 GLN cc_start: 0.8456 (mt0) cc_final: 0.8147 (tp-100) REVERT: SA 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9468 (mmmm) REVERT: SA 119 LEU cc_start: 0.9385 (mt) cc_final: 0.9130 (mt) REVERT: SA 124 GLU cc_start: 0.9619 (mm-30) cc_final: 0.9414 (mm-30) REVERT: d 6 LYS cc_start: 0.9556 (mttm) cc_final: 0.9125 (mtmm) REVERT: d 8 ASP cc_start: 0.9732 (m-30) cc_final: 0.9422 (m-30) REVERT: d 10 GLU cc_start: 0.9502 (mm-30) cc_final: 0.8848 (mm-30) REVERT: d 24 GLU cc_start: 0.9514 (tp30) cc_final: 0.9005 (tm-30) REVERT: TA 113 LYS cc_start: 0.9659 (mttt) cc_final: 0.9459 (mtpp) REVERT: TA 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9303 (mmmm) REVERT: TA 119 LEU cc_start: 0.9392 (mt) cc_final: 0.9057 (mt) REVERT: e 4 ILE cc_start: 0.9522 (mt) cc_final: 0.9301 (tt) REVERT: e 19 LEU cc_start: 0.9613 (mm) cc_final: 0.9230 (mm) REVERT: e 24 GLU cc_start: 0.9218 (tm-30) cc_final: 0.8761 (tm-30) REVERT: UA 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9469 (mmmm) REVERT: UA 119 LEU cc_start: 0.9240 (mt) cc_final: 0.8857 (mt) REVERT: UA 124 GLU cc_start: 0.9287 (pp20) cc_final: 0.9028 (pp20) REVERT: f 6 LYS cc_start: 0.9547 (mttt) cc_final: 0.9100 (mtmm) REVERT: f 10 GLU cc_start: 0.9546 (tp30) cc_final: 0.9027 (mm-30) REVERT: f 19 LEU cc_start: 0.9599 (mm) cc_final: 0.9170 (mm) REVERT: f 24 GLU cc_start: 0.9324 (tm-30) cc_final: 0.8907 (tm-30) REVERT: VA 106 LYS cc_start: 0.9439 (ptpp) cc_final: 0.9190 (ptpp) REVERT: VA 113 LYS cc_start: 0.9650 (mttt) cc_final: 0.9279 (mtmm) REVERT: VA 117 LYS cc_start: 0.9669 (mmtp) cc_final: 0.9404 (mmmm) REVERT: g 6 LYS cc_start: 0.9569 (mttt) cc_final: 0.9115 (mtmm) REVERT: g 8 ASP cc_start: 0.9696 (m-30) cc_final: 0.9416 (m-30) REVERT: g 10 GLU cc_start: 0.9427 (tp30) cc_final: 0.8881 (mm-30) REVERT: g 24 GLU cc_start: 0.9316 (tp30) cc_final: 0.9031 (tm-30) REVERT: WA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9396 (mmmm) REVERT: WA 119 LEU cc_start: 0.9389 (mt) cc_final: 0.9110 (mt) REVERT: WA 120 GLU cc_start: 0.9416 (pt0) cc_final: 0.9143 (pt0) REVERT: h 6 LYS cc_start: 0.9626 (mttt) cc_final: 0.9340 (mtmm) REVERT: h 13 LYS cc_start: 0.9668 (mtpp) cc_final: 0.9427 (mtmm) REVERT: h 19 LEU cc_start: 0.9616 (mm) cc_final: 0.9395 (mm) REVERT: h 24 GLU cc_start: 0.9654 (tp30) cc_final: 0.9245 (tm-30) REVERT: XA 110 GLU cc_start: 0.9656 (tt0) cc_final: 0.9388 (mt-10) REVERT: XA 117 LYS cc_start: 0.9731 (mttm) cc_final: 0.9448 (mmmm) REVERT: XA 119 LEU cc_start: 0.9401 (mt) cc_final: 0.9120 (mt) REVERT: i 6 LYS cc_start: 0.9591 (mtpp) cc_final: 0.9391 (mtmm) REVERT: i 24 GLU cc_start: 0.9419 (tp30) cc_final: 0.9024 (tm-30) REVERT: YA 117 LYS cc_start: 0.9688 (mmmm) cc_final: 0.9427 (mmmm) REVERT: YA 119 LEU cc_start: 0.9554 (mt) cc_final: 0.9280 (mt) REVERT: j 8 ASP cc_start: 0.9754 (m-30) cc_final: 0.9554 (m-30) REVERT: j 20 GLU cc_start: 0.9402 (tm-30) cc_final: 0.9120 (tm-30) REVERT: j 24 GLU cc_start: 0.9515 (tp30) cc_final: 0.9171 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9792 (mttm) cc_final: 0.9411 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9596 (mt) cc_final: 0.9316 (mt) REVERT: ZA 120 GLU cc_start: 0.9450 (pt0) cc_final: 0.9120 (pt0) REVERT: ZA 124 GLU cc_start: 0.9120 (pp20) cc_final: 0.8876 (pp20) REVERT: ZA 125 ILE cc_start: 0.9555 (mm) cc_final: 0.9340 (mm) REVERT: k 10 GLU cc_start: 0.9508 (tp30) cc_final: 0.9042 (mm-30) REVERT: k 13 LYS cc_start: 0.9731 (mtpt) cc_final: 0.9346 (mtmm) REVERT: k 17 LYS cc_start: 0.9729 (tttt) cc_final: 0.9507 (tppp) REVERT: k 20 GLU cc_start: 0.9251 (tm-30) cc_final: 0.8871 (tm-30) REVERT: k 24 GLU cc_start: 0.9615 (tp30) cc_final: 0.9220 (tp30) REVERT: aA 110 GLU cc_start: 0.9662 (tt0) cc_final: 0.9166 (tp30) REVERT: aA 113 LYS cc_start: 0.9701 (mttt) cc_final: 0.9451 (mtpp) REVERT: aA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9487 (mmmm) REVERT: aA 119 LEU cc_start: 0.9249 (mt) cc_final: 0.8954 (mt) REVERT: l 10 GLU cc_start: 0.9482 (tp30) cc_final: 0.9063 (mm-30) REVERT: l 13 LYS cc_start: 0.9628 (mtpp) cc_final: 0.9398 (mtpp) REVERT: l 20 GLU cc_start: 0.8979 (tm-30) cc_final: 0.8700 (tm-30) REVERT: bA 113 LYS cc_start: 0.9677 (mttt) cc_final: 0.9461 (mttp) REVERT: bA 117 LYS cc_start: 0.9692 (mmtp) cc_final: 0.9395 (mmmm) REVERT: bA 119 LEU cc_start: 0.9442 (mt) cc_final: 0.9236 (mt) REVERT: m 10 GLU cc_start: 0.9530 (tp30) cc_final: 0.8936 (mm-30) REVERT: m 13 LYS cc_start: 0.9713 (mtpt) cc_final: 0.9477 (mtpp) REVERT: cA 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9513 (mmmm) REVERT: n 15 TYR cc_start: 0.9498 (t80) cc_final: 0.9223 (t80) REVERT: n 19 LEU cc_start: 0.9655 (mm) cc_final: 0.9295 (mm) REVERT: dA 110 GLU cc_start: 0.9692 (mt-10) cc_final: 0.9420 (mt-10) REVERT: dA 119 LEU cc_start: 0.9536 (mt) cc_final: 0.9265 (mt) REVERT: o 10 GLU cc_start: 0.9518 (mm-30) cc_final: 0.8795 (mm-30) REVERT: o 24 GLU cc_start: 0.9516 (tp30) cc_final: 0.9128 (tm-30) REVERT: o 27 LYS cc_start: 0.9410 (tttt) cc_final: 0.9098 (ptmm) REVERT: eA 117 LYS cc_start: 0.9781 (mttm) cc_final: 0.9530 (mmmm) REVERT: eA 119 LEU cc_start: 0.9476 (mt) cc_final: 0.9147 (mt) REVERT: eA 120 GLU cc_start: 0.9384 (pt0) cc_final: 0.9059 (pt0) REVERT: p 10 GLU cc_start: 0.9572 (tp30) cc_final: 0.9002 (mm-30) REVERT: p 24 GLU cc_start: 0.9669 (tp30) cc_final: 0.9248 (tm-30) REVERT: p 27 LYS cc_start: 0.9601 (tttt) cc_final: 0.9375 (ptmm) REVERT: fA 106 LYS cc_start: 0.9526 (ptpt) cc_final: 0.9161 (ptpp) REVERT: fA 110 GLU cc_start: 0.9655 (tt0) cc_final: 0.9159 (mt-10) REVERT: fA 113 LYS cc_start: 0.9594 (mttt) cc_final: 0.9323 (mtmm) REVERT: fA 117 LYS cc_start: 0.9722 (mttm) cc_final: 0.9393 (mmmm) REVERT: q 8 ASP cc_start: 0.9716 (m-30) cc_final: 0.9483 (m-30) REVERT: q 20 GLU cc_start: 0.9318 (tm-30) cc_final: 0.9063 (tm-30) REVERT: q 24 GLU cc_start: 0.9459 (tp30) cc_final: 0.8999 (tm-30) REVERT: q 27 LYS cc_start: 0.9494 (tttt) cc_final: 0.9253 (ptmm) REVERT: gA 117 LYS cc_start: 0.9690 (mmmm) cc_final: 0.9272 (mmmm) REVERT: gA 119 LEU cc_start: 0.9375 (mt) cc_final: 0.9109 (mt) REVERT: r 10 GLU cc_start: 0.9569 (tp30) cc_final: 0.9098 (mm-30) REVERT: r 24 GLU cc_start: 0.9632 (tp30) cc_final: 0.9298 (tm-30) REVERT: hA 113 LYS cc_start: 0.9630 (mttt) cc_final: 0.9299 (mtmm) REVERT: hA 117 LYS cc_start: 0.9668 (mmtp) cc_final: 0.9416 (mmmm) REVERT: hA 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9295 (mt) REVERT: s 6 LYS cc_start: 0.9596 (mttt) cc_final: 0.9379 (mtmm) REVERT: s 20 GLU cc_start: 0.9278 (tm-30) cc_final: 0.9042 (tm-30) REVERT: iA 117 LYS cc_start: 0.9806 (mttm) cc_final: 0.9387 (mmmm) REVERT: iA 119 LEU cc_start: 0.9344 (mt) cc_final: 0.9069 (mt) REVERT: iA 120 GLU cc_start: 0.9249 (pt0) cc_final: 0.8968 (pp20) REVERT: iA 125 ILE cc_start: 0.9493 (mm) cc_final: 0.9244 (tp) REVERT: t 13 LYS cc_start: 0.9736 (mtpt) cc_final: 0.9386 (mtmm) REVERT: t 20 GLU cc_start: 0.9256 (tm-30) cc_final: 0.8934 (tm-30) REVERT: t 24 GLU cc_start: 0.9479 (tp30) cc_final: 0.8974 (tm-30) REVERT: jA 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9516 (mmmm) REVERT: jA 119 LEU cc_start: 0.9386 (mt) cc_final: 0.9084 (mt) REVERT: u 19 LEU cc_start: 0.9560 (mm) cc_final: 0.9344 (mm) REVERT: kA 113 LYS cc_start: 0.9600 (mtpp) cc_final: 0.9332 (mtpp) REVERT: kA 117 LYS cc_start: 0.9640 (mmmm) cc_final: 0.9401 (mmmm) REVERT: kA 119 LEU cc_start: 0.9508 (mt) cc_final: 0.9255 (mt) REVERT: kA 120 GLU cc_start: 0.9256 (pm20) cc_final: 0.9050 (pm20) REVERT: v 10 GLU cc_start: 0.9584 (tp30) cc_final: 0.9028 (mm-30) REVERT: lA 106 LYS cc_start: 0.9536 (ptpp) cc_final: 0.9309 (ptpp) REVERT: lA 113 LYS cc_start: 0.9661 (mttt) cc_final: 0.9405 (mtpp) REVERT: lA 117 LYS cc_start: 0.9829 (mttm) cc_final: 0.9355 (mmmm) REVERT: lA 119 LEU cc_start: 0.9625 (mt) cc_final: 0.9387 (mt) REVERT: lA 120 GLU cc_start: 0.9453 (pt0) cc_final: 0.9193 (pp20) REVERT: w 3 GLU cc_start: 0.9018 (pm20) cc_final: 0.8816 (mp0) REVERT: w 24 GLU cc_start: 0.9611 (tp30) cc_final: 0.9345 (tm-30) REVERT: mA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9442 (mmmm) REVERT: x 13 LYS cc_start: 0.9679 (mtpp) cc_final: 0.9253 (mtmm) REVERT: x 15 TYR cc_start: 0.9514 (t80) cc_final: 0.9219 (t80) REVERT: x 19 LEU cc_start: 0.9741 (mm) cc_final: 0.9315 (mm) REVERT: x 24 GLU cc_start: 0.9616 (tp30) cc_final: 0.9305 (tm-30) REVERT: nA 106 LYS cc_start: 0.9628 (ptpt) cc_final: 0.9239 (ptpp) REVERT: nA 110 GLU cc_start: 0.9620 (tt0) cc_final: 0.9119 (mt-10) REVERT: nA 113 LYS cc_start: 0.9670 (mttt) cc_final: 0.9319 (mttp) REVERT: nA 119 LEU cc_start: 0.9626 (mt) cc_final: 0.9390 (mt) REVERT: y 24 GLU cc_start: 0.9506 (tp30) cc_final: 0.9174 (tm-30) REVERT: oA 113 LYS cc_start: 0.9750 (mttt) cc_final: 0.9495 (mtpp) REVERT: oA 117 LYS cc_start: 0.9755 (mmtp) cc_final: 0.9545 (mmmm) REVERT: oA 125 ILE cc_start: 0.9336 (mm) cc_final: 0.9095 (tp) REVERT: z 13 LYS cc_start: 0.9729 (mtpt) cc_final: 0.9469 (mtmm) REVERT: z 19 LEU cc_start: 0.9734 (mm) cc_final: 0.9374 (mm) REVERT: z 20 GLU cc_start: 0.9344 (tm-30) cc_final: 0.9113 (tm-30) REVERT: z 24 GLU cc_start: 0.9660 (tp30) cc_final: 0.9277 (tm-30) REVERT: pA 110 GLU cc_start: 0.9652 (tt0) cc_final: 0.9339 (mt-10) REVERT: pA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9381 (mmmm) REVERT: pA 119 LEU cc_start: 0.9476 (mt) cc_final: 0.9170 (mt) REVERT: pA 120 GLU cc_start: 0.9360 (OUTLIER) cc_final: 0.9138 (pm20) outliers start: 10 outliers final: 1 residues processed: 1475 average time/residue: 0.3840 time to fit residues: 835.5376 Evaluate side-chains 1229 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1226 time to evaluate : 2.474 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=3.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 67 optimal weight: 9.9990 chunk 181 optimal weight: 0.7980 chunk 39 optimal weight: 6.9990 chunk 118 optimal weight: 0.0010 chunk 49 optimal weight: 1.9990 chunk 201 optimal weight: 4.9990 chunk 167 optimal weight: 6.9990 chunk 93 optimal weight: 2.9990 chunk 16 optimal weight: 0.9990 chunk 66 optimal weight: 0.8980 chunk 105 optimal weight: 0.9990 overall best weight: 0.7390 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: n 22 HIS Total number of N/Q/H flips: 1 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8643 moved from start: 0.4998 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.036 23504 Z= 0.177 Angle : 0.583 6.542 31512 Z= 0.319 Chirality : 0.037 0.146 3848 Planarity : 0.002 0.015 3952 Dihedral : 3.976 38.225 3120 Min Nonbonded Distance : 2.302 Molprobity Statistics. All-atom Clashscore : 8.39 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.37 % Allowed : 1.14 % Favored : 98.49 % 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: 4.37 (0.14), residues: 2808 helix: 2.85 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HIS r 22 TYR 0.035 0.002 TYR L 15 *********************** REFINEMENT MACRO_CYCLE 6 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1495 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 8 poor density : 1487 time to evaluate : 2.871 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 GLU cc_start: 0.9437 (mm-30) cc_final: 0.8482 (mm-30) REVERT: A 13 LYS cc_start: 0.9738 (mtpp) cc_final: 0.9479 (mtmm) REVERT: A 24 GLU cc_start: 0.9467 (tp30) cc_final: 0.9266 (tm-30) REVERT: 0 113 LYS cc_start: 0.9637 (mttt) cc_final: 0.9390 (mtpp) REVERT: 0 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9394 (mmmm) REVERT: 0 119 LEU cc_start: 0.9506 (mt) cc_final: 0.9188 (mt) REVERT: 0 120 GLU cc_start: 0.9462 (pt0) cc_final: 0.9096 (pt0) REVERT: 0 125 ILE cc_start: 0.9430 (mm) cc_final: 0.9176 (pt) REVERT: B 13 LYS cc_start: 0.9666 (mtpp) cc_final: 0.9206 (mtmm) REVERT: B 20 GLU cc_start: 0.9376 (tm-30) cc_final: 0.9132 (tm-30) REVERT: B 24 GLU cc_start: 0.9436 (tp30) cc_final: 0.9041 (tm-30) REVERT: B 25 ILE cc_start: 0.9415 (mt) cc_final: 0.9214 (mt) REVERT: B 29 GLN cc_start: 0.8097 (mt0) cc_final: 0.7849 (tp-100) REVERT: 1 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9529 (mmmm) REVERT: 1 119 LEU cc_start: 0.9489 (mt) cc_final: 0.9255 (mt) REVERT: 1 120 GLU cc_start: 0.9477 (pm20) cc_final: 0.9188 (pm20) REVERT: C 13 LYS cc_start: 0.9718 (mtpt) cc_final: 0.9442 (mtmm) REVERT: C 24 GLU cc_start: 0.9594 (tp30) cc_final: 0.9366 (tm-30) REVERT: 2 106 LYS cc_start: 0.9604 (ptpt) cc_final: 0.9245 (ptpp) REVERT: 2 110 GLU cc_start: 0.9584 (tt0) cc_final: 0.9236 (mt-10) REVERT: 2 113 LYS cc_start: 0.9712 (mttt) cc_final: 0.9362 (mtmm) REVERT: 2 117 LYS cc_start: 0.9689 (mmtp) cc_final: 0.9455 (mmmm) REVERT: 2 119 LEU cc_start: 0.9395 (mt) cc_final: 0.9183 (mt) REVERT: D 13 LYS cc_start: 0.9631 (mtpt) cc_final: 0.9237 (mtmm) REVERT: D 24 GLU cc_start: 0.9467 (tp30) cc_final: 0.9109 (tm-30) REVERT: D 27 LYS cc_start: 0.9452 (tttt) cc_final: 0.9191 (ptmm) REVERT: 3 113 LYS cc_start: 0.9710 (mtpt) cc_final: 0.9428 (mtpp) REVERT: 3 117 LYS cc_start: 0.9744 (mmtp) cc_final: 0.9539 (mmmm) REVERT: 3 119 LEU cc_start: 0.9522 (mt) cc_final: 0.9218 (mt) REVERT: E 10 GLU cc_start: 0.9558 (tp30) cc_final: 0.8869 (mm-30) REVERT: E 13 LYS cc_start: 0.9695 (mtpp) cc_final: 0.9393 (mtmm) REVERT: E 24 GLU cc_start: 0.9495 (tp30) cc_final: 0.9099 (tm-30) REVERT: E 27 LYS cc_start: 0.9485 (tttt) cc_final: 0.9206 (ptmm) REVERT: 4 113 LYS cc_start: 0.9674 (mttt) cc_final: 0.9354 (mtmm) REVERT: 4 117 LYS cc_start: 0.9749 (mmtp) cc_final: 0.9514 (mmmm) REVERT: 4 119 LEU cc_start: 0.9546 (mt) cc_final: 0.9324 (mt) REVERT: F 24 GLU cc_start: 0.9390 (tm-30) cc_final: 0.9024 (tm-30) REVERT: F 27 LYS cc_start: 0.9381 (tttt) cc_final: 0.9090 (ptmm) REVERT: 5 113 LYS cc_start: 0.9697 (mttt) cc_final: 0.9370 (mtmm) REVERT: 5 117 LYS cc_start: 0.9825 (mttm) cc_final: 0.9572 (mmmm) REVERT: G 8 ASP cc_start: 0.9699 (m-30) cc_final: 0.9477 (m-30) REVERT: G 20 GLU cc_start: 0.9297 (tm-30) cc_final: 0.9041 (tm-30) REVERT: G 24 GLU cc_start: 0.9355 (tp30) cc_final: 0.8945 (tm-30) REVERT: 6 117 LYS cc_start: 0.9734 (mmtp) cc_final: 0.9329 (mmmm) REVERT: 6 119 LEU cc_start: 0.9424 (mt) cc_final: 0.9223 (mt) REVERT: H 13 LYS cc_start: 0.9567 (mtpt) cc_final: 0.9344 (mtmm) REVERT: H 20 GLU cc_start: 0.9298 (tm-30) cc_final: 0.9064 (tm-30) REVERT: H 24 GLU cc_start: 0.9544 (tp30) cc_final: 0.9182 (tm-30) REVERT: 7 117 LYS cc_start: 0.9717 (mmtp) cc_final: 0.9423 (mmmm) REVERT: 7 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9288 (mt) REVERT: 7 120 GLU cc_start: 0.9419 (pt0) cc_final: 0.9088 (pt0) REVERT: 7 127 LYS cc_start: 0.8780 (ptpp) cc_final: 0.8428 (pttm) REVERT: I 10 GLU cc_start: 0.9462 (tp30) cc_final: 0.8968 (mm-30) REVERT: I 20 GLU cc_start: 0.9348 (tm-30) cc_final: 0.8974 (tm-30) REVERT: I 24 GLU cc_start: 0.9415 (tp30) cc_final: 0.8942 (tm-30) REVERT: 8 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9448 (mmmm) REVERT: 8 119 LEU cc_start: 0.9389 (mt) cc_final: 0.9022 (mt) REVERT: 8 120 GLU cc_start: 0.9382 (pm20) cc_final: 0.8963 (pm20) REVERT: J 6 LYS cc_start: 0.9699 (mtpp) cc_final: 0.9463 (mtmm) REVERT: J 10 GLU cc_start: 0.9527 (tp30) cc_final: 0.9224 (mm-30) REVERT: J 13 LYS cc_start: 0.9701 (mtpp) cc_final: 0.9394 (mtpp) REVERT: J 20 GLU cc_start: 0.9385 (tm-30) cc_final: 0.9043 (tm-30) REVERT: J 24 GLU cc_start: 0.9445 (tp30) cc_final: 0.9079 (tm-30) REVERT: 9 117 LYS cc_start: 0.9687 (mttm) cc_final: 0.9373 (mmmm) REVERT: 9 119 LEU cc_start: 0.9458 (mt) cc_final: 0.9192 (mt) REVERT: K 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9387 (mtmm) REVERT: K 19 LEU cc_start: 0.9565 (mm) cc_final: 0.9316 (mm) REVERT: K 20 GLU cc_start: 0.9263 (tm-30) cc_final: 0.9047 (tm-30) REVERT: K 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.9108 (tm-30) REVERT: AA 110 GLU cc_start: 0.9652 (tt0) cc_final: 0.9216 (mt-10) REVERT: AA 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9450 (mmmm) REVERT: AA 120 GLU cc_start: 0.9494 (pt0) cc_final: 0.9137 (pt0) REVERT: L 8 ASP cc_start: 0.9720 (m-30) cc_final: 0.9481 (m-30) REVERT: L 10 GLU cc_start: 0.9570 (tp30) cc_final: 0.9021 (mm-30) REVERT: L 24 GLU cc_start: 0.9498 (tp30) cc_final: 0.8994 (tm-30) REVERT: L 27 LYS cc_start: 0.9605 (tttt) cc_final: 0.9215 (ptmm) REVERT: BA 117 LYS cc_start: 0.9863 (mttm) cc_final: 0.9600 (mmmm) REVERT: BA 119 LEU cc_start: 0.9335 (mt) cc_final: 0.9079 (mt) REVERT: M 8 ASP cc_start: 0.9768 (m-30) cc_final: 0.9560 (m-30) REVERT: M 10 GLU cc_start: 0.9567 (tp30) cc_final: 0.8921 (mm-30) REVERT: CA 110 GLU cc_start: 0.9733 (tt0) cc_final: 0.9446 (tt0) REVERT: CA 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9341 (mtmm) REVERT: CA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9515 (mmmm) REVERT: CA 119 LEU cc_start: 0.9488 (mt) cc_final: 0.9221 (mt) REVERT: CA 120 GLU cc_start: 0.9314 (pm20) cc_final: 0.9068 (pm20) REVERT: N 10 GLU cc_start: 0.9459 (tp30) cc_final: 0.8886 (mm-30) REVERT: N 15 TYR cc_start: 0.9511 (t80) cc_final: 0.9089 (t80) REVERT: N 24 GLU cc_start: 0.9522 (tp30) cc_final: 0.9194 (tm-30) REVERT: DA 113 LYS cc_start: 0.9632 (mtpp) cc_final: 0.9276 (mtmm) REVERT: DA 117 LYS cc_start: 0.9718 (mttm) cc_final: 0.9355 (mmmm) REVERT: DA 119 LEU cc_start: 0.9685 (mt) cc_final: 0.9466 (mt) REVERT: DA 120 GLU cc_start: 0.9318 (pt0) cc_final: 0.8981 (pt0) REVERT: DA 125 ILE cc_start: 0.9429 (mm) cc_final: 0.9193 (pt) REVERT: O 6 LYS cc_start: 0.9563 (mttm) cc_final: 0.9326 (mtmm) REVERT: O 13 LYS cc_start: 0.9617 (mtpt) cc_final: 0.9261 (mtmm) REVERT: O 24 GLU cc_start: 0.9429 (tp30) cc_final: 0.8909 (tm-30) REVERT: O 27 LYS cc_start: 0.9501 (tttt) cc_final: 0.9295 (ttmm) REVERT: EA 113 LYS cc_start: 0.9664 (mttt) cc_final: 0.9385 (mtmm) REVERT: EA 117 LYS cc_start: 0.9662 (mmtp) cc_final: 0.9422 (mmmm) REVERT: EA 119 LEU cc_start: 0.9513 (mt) cc_final: 0.9233 (mt) REVERT: P 6 LYS cc_start: 0.9692 (mttm) cc_final: 0.9456 (mtmt) REVERT: P 13 LYS cc_start: 0.9535 (mtpp) cc_final: 0.9150 (mtmm) REVERT: P 24 GLU cc_start: 0.9474 (tp30) cc_final: 0.9149 (tm-30) REVERT: P 27 LYS cc_start: 0.9563 (tttt) cc_final: 0.9236 (ttpp) REVERT: FA 113 LYS cc_start: 0.9676 (mttt) cc_final: 0.9408 (mtmm) REVERT: FA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9556 (mmmm) REVERT: FA 119 LEU cc_start: 0.9523 (mt) cc_final: 0.9213 (mt) REVERT: FA 124 GLU cc_start: 0.8988 (pp20) cc_final: 0.8783 (pp20) REVERT: Q 10 GLU cc_start: 0.9390 (tp30) cc_final: 0.8960 (mm-30) REVERT: Q 20 GLU cc_start: 0.9319 (tm-30) cc_final: 0.9090 (tm-30) REVERT: Q 24 GLU cc_start: 0.9395 (tp30) cc_final: 0.8967 (tm-30) REVERT: Q 27 LYS cc_start: 0.9429 (ttpp) cc_final: 0.9190 (ttpt) REVERT: GA 113 LYS cc_start: 0.9642 (mtpt) cc_final: 0.9310 (mtmm) REVERT: GA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9396 (mmmm) REVERT: GA 120 GLU cc_start: 0.9425 (pt0) cc_final: 0.9065 (pt0) REVERT: GA 124 GLU cc_start: 0.9256 (pp20) cc_final: 0.8993 (pp20) REVERT: HA 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9517 (mmmm) REVERT: HA 120 GLU cc_start: 0.9439 (pm20) cc_final: 0.9174 (pm20) REVERT: S 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9347 (mtmm) REVERT: S 19 LEU cc_start: 0.9584 (mm) cc_final: 0.9337 (mm) REVERT: S 20 GLU cc_start: 0.9271 (tm-30) cc_final: 0.8968 (tm-30) REVERT: S 24 GLU cc_start: 0.9411 (tp30) cc_final: 0.9139 (tm-30) REVERT: IA 106 LYS cc_start: 0.9447 (ptpp) cc_final: 0.9103 (ptpp) REVERT: IA 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9464 (mmmm) REVERT: IA 119 LEU cc_start: 0.9500 (mt) cc_final: 0.9176 (mt) REVERT: T 6 LYS cc_start: 0.9638 (mtmt) cc_final: 0.8820 (mtmm) REVERT: T 10 GLU cc_start: 0.9523 (tp30) cc_final: 0.9001 (mm-30) REVERT: T 26 LEU cc_start: 0.9468 (mm) cc_final: 0.9213 (mm) REVERT: JA 117 LYS cc_start: 0.9755 (mmtp) cc_final: 0.9508 (mmmm) REVERT: JA 119 LEU cc_start: 0.9486 (mt) cc_final: 0.9266 (mt) REVERT: U 13 LYS cc_start: 0.9631 (mtpp) cc_final: 0.9321 (mtmm) REVERT: U 15 TYR cc_start: 0.9401 (t80) cc_final: 0.9143 (t80) REVERT: U 19 LEU cc_start: 0.9664 (mm) cc_final: 0.9223 (mm) REVERT: U 27 LYS cc_start: 0.9592 (tttt) cc_final: 0.9271 (ttpp) REVERT: KA 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9403 (mtmm) REVERT: KA 117 LYS cc_start: 0.9711 (mmtp) cc_final: 0.9468 (mmmm) REVERT: V 10 GLU cc_start: 0.9510 (tp30) cc_final: 0.8690 (mm-30) REVERT: V 13 LYS cc_start: 0.9642 (mtpp) cc_final: 0.9307 (mtmm) REVERT: V 15 TYR cc_start: 0.9462 (t80) cc_final: 0.9203 (t80) REVERT: V 24 GLU cc_start: 0.9434 (tp30) cc_final: 0.9032 (tm-30) REVERT: V 27 LYS cc_start: 0.9503 (tttt) cc_final: 0.9213 (ptmm) REVERT: LA 101 GLN cc_start: 0.8825 (mp10) cc_final: 0.8569 (tp-100) REVERT: LA 110 GLU cc_start: 0.9671 (tt0) cc_final: 0.9464 (mp0) REVERT: LA 117 LYS cc_start: 0.9719 (mttm) cc_final: 0.9350 (mmmm) REVERT: LA 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9268 (mt) REVERT: W 13 LYS cc_start: 0.9620 (mtpp) cc_final: 0.9327 (mtmm) REVERT: W 24 GLU cc_start: 0.9350 (tp30) cc_final: 0.8910 (tm-30) REVERT: W 27 LYS cc_start: 0.9529 (tttt) cc_final: 0.9264 (ptmm) REVERT: MA 110 GLU cc_start: 0.9612 (tt0) cc_final: 0.9350 (tt0) REVERT: MA 113 LYS cc_start: 0.9565 (mttt) cc_final: 0.9242 (mtmm) REVERT: MA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9443 (mmmm) REVERT: MA 120 GLU cc_start: 0.9382 (pt0) cc_final: 0.9002 (pt0) REVERT: X 13 LYS cc_start: 0.9632 (mtpp) cc_final: 0.9320 (mtmm) REVERT: X 19 LEU cc_start: 0.9558 (mm) cc_final: 0.9250 (mm) REVERT: X 24 GLU cc_start: 0.9492 (tp30) cc_final: 0.9256 (tm-30) REVERT: X 27 LYS cc_start: 0.9492 (tttt) cc_final: 0.9117 (ptmm) REVERT: NA 117 LYS cc_start: 0.9791 (mttm) cc_final: 0.9499 (mmmm) REVERT: NA 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9318 (mt) REVERT: NA 120 GLU cc_start: 0.9367 (pt0) cc_final: 0.9133 (pt0) REVERT: Y 4 ILE cc_start: 0.9528 (mt) cc_final: 0.9269 (mp) REVERT: Y 20 GLU cc_start: 0.9299 (tm-30) cc_final: 0.9039 (tm-30) REVERT: Y 24 GLU cc_start: 0.9412 (tp30) cc_final: 0.9026 (tm-30) REVERT: Y 29 GLN cc_start: 0.8570 (mt0) cc_final: 0.8315 (tp-100) REVERT: Z 13 LYS cc_start: 0.9604 (mtpt) cc_final: 0.9235 (mtmm) REVERT: Z 19 LEU cc_start: 0.9592 (mm) cc_final: 0.9241 (mm) REVERT: Z 24 GLU cc_start: 0.9587 (tp30) cc_final: 0.9242 (tm-30) REVERT: PA 106 LYS cc_start: 0.9629 (ptpt) cc_final: 0.9258 (ptpp) REVERT: PA 110 GLU cc_start: 0.9609 (tt0) cc_final: 0.9170 (mt-10) REVERT: PA 113 LYS cc_start: 0.9719 (mttt) cc_final: 0.9375 (mtmm) REVERT: PA 117 LYS cc_start: 0.9680 (mmtp) cc_final: 0.9439 (mmmm) REVERT: PA 119 LEU cc_start: 0.9563 (mt) cc_final: 0.9282 (mt) REVERT: a 24 GLU cc_start: 0.9277 (tp30) cc_final: 0.8934 (tm-30) REVERT: QA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9556 (mmmm) REVERT: QA 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9097 (mt) REVERT: b 6 LYS cc_start: 0.9633 (mttt) cc_final: 0.9011 (mtmm) REVERT: b 10 GLU cc_start: 0.9482 (tp30) cc_final: 0.8958 (mm-30) REVERT: b 20 GLU cc_start: 0.9364 (tm-30) cc_final: 0.9050 (tm-30) REVERT: b 24 GLU cc_start: 0.9414 (tp30) cc_final: 0.9057 (tm-30) REVERT: b 27 LYS cc_start: 0.9509 (ttpp) cc_final: 0.9305 (ttpt) REVERT: RA 117 LYS cc_start: 0.9747 (mmmm) cc_final: 0.9476 (mmmm) REVERT: RA 119 LEU cc_start: 0.9368 (mt) cc_final: 0.9075 (mt) REVERT: c 13 LYS cc_start: 0.9628 (mtpp) cc_final: 0.9263 (mtmm) REVERT: c 19 LEU cc_start: 0.9634 (mm) cc_final: 0.9319 (mm) REVERT: SA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9534 (mmmm) REVERT: SA 119 LEU cc_start: 0.9336 (mt) cc_final: 0.8997 (mt) REVERT: d 6 LYS cc_start: 0.9551 (mttm) cc_final: 0.9084 (mtmm) REVERT: d 8 ASP cc_start: 0.9694 (m-30) cc_final: 0.9479 (m-30) REVERT: d 10 GLU cc_start: 0.9478 (mm-30) cc_final: 0.8831 (mm-30) REVERT: d 24 GLU cc_start: 0.9508 (tp30) cc_final: 0.9001 (tm-30) REVERT: TA 117 LYS cc_start: 0.9794 (mttm) cc_final: 0.9418 (mmmm) REVERT: TA 119 LEU cc_start: 0.9424 (mt) cc_final: 0.9015 (mt) REVERT: e 4 ILE cc_start: 0.9521 (mt) cc_final: 0.9320 (mp) REVERT: e 10 GLU cc_start: 0.9435 (mm-30) cc_final: 0.9219 (mm-30) REVERT: e 19 LEU cc_start: 0.9604 (mm) cc_final: 0.9202 (mm) REVERT: e 24 GLU cc_start: 0.9240 (tm-30) cc_final: 0.8725 (tm-30) REVERT: UA 110 GLU cc_start: 0.9681 (tt0) cc_final: 0.9119 (tp30) REVERT: UA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9477 (mmmm) REVERT: UA 119 LEU cc_start: 0.9270 (mt) cc_final: 0.8878 (mt) REVERT: f 24 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8894 (tm-30) REVERT: VA 113 LYS cc_start: 0.9632 (mttt) cc_final: 0.9267 (mtmm) REVERT: VA 117 LYS cc_start: 0.9752 (mmtp) cc_final: 0.9371 (mmmm) REVERT: VA 119 LEU cc_start: 0.9615 (mt) cc_final: 0.9392 (mt) REVERT: g 6 LYS cc_start: 0.9561 (mttt) cc_final: 0.9084 (mtmm) REVERT: g 8 ASP cc_start: 0.9667 (m-30) cc_final: 0.9409 (m-30) REVERT: g 10 GLU cc_start: 0.9431 (tp30) cc_final: 0.8863 (mm-30) REVERT: g 24 GLU cc_start: 0.9301 (tp30) cc_final: 0.8977 (tm-30) REVERT: WA 106 LYS cc_start: 0.9473 (ptpp) cc_final: 0.9260 (ptpp) REVERT: WA 117 LYS cc_start: 0.9712 (mttm) cc_final: 0.9375 (mmmm) REVERT: WA 120 GLU cc_start: 0.9434 (pt0) cc_final: 0.9128 (pt0) REVERT: h 13 LYS cc_start: 0.9649 (mtpp) cc_final: 0.9374 (mtmm) REVERT: h 19 LEU cc_start: 0.9628 (mm) cc_final: 0.9392 (mm) REVERT: h 24 GLU cc_start: 0.9650 (tp30) cc_final: 0.9243 (tm-30) REVERT: XA 110 GLU cc_start: 0.9615 (tt0) cc_final: 0.9365 (mt-10) REVERT: XA 119 LEU cc_start: 0.9363 (mt) cc_final: 0.9155 (mt) REVERT: i 6 LYS cc_start: 0.9682 (mtpp) cc_final: 0.9249 (mtmm) REVERT: i 24 GLU cc_start: 0.9418 (tp30) cc_final: 0.9081 (tm-30) REVERT: YA 119 LEU cc_start: 0.9505 (mt) cc_final: 0.9224 (mt) REVERT: YA 124 GLU cc_start: 0.9390 (pp20) cc_final: 0.9157 (pp20) REVERT: j 20 GLU cc_start: 0.9411 (tm-30) cc_final: 0.9112 (tm-30) REVERT: j 24 GLU cc_start: 0.9514 (tp30) cc_final: 0.9196 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9431 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9555 (mt) cc_final: 0.9292 (mt) REVERT: ZA 120 GLU cc_start: 0.9464 (pt0) cc_final: 0.9117 (pt0) REVERT: ZA 124 GLU cc_start: 0.9146 (pp20) cc_final: 0.8766 (pp20) REVERT: k 10 GLU cc_start: 0.9505 (tp30) cc_final: 0.8996 (mm-30) REVERT: k 13 LYS cc_start: 0.9729 (mtpt) cc_final: 0.9335 (mtmm) REVERT: k 24 GLU cc_start: 0.9615 (tp30) cc_final: 0.9267 (tm-30) REVERT: aA 110 GLU cc_start: 0.9651 (tt0) cc_final: 0.9171 (tp30) REVERT: aA 113 LYS cc_start: 0.9678 (mttt) cc_final: 0.9472 (mtpp) REVERT: aA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9448 (mmmm) REVERT: aA 119 LEU cc_start: 0.9258 (mt) cc_final: 0.9025 (mt) REVERT: l 10 GLU cc_start: 0.9473 (tp30) cc_final: 0.9041 (mm-30) REVERT: l 13 LYS cc_start: 0.9612 (mtpp) cc_final: 0.9379 (mtpp) REVERT: l 20 GLU cc_start: 0.8963 (tm-30) cc_final: 0.8644 (tm-30) REVERT: bA 113 LYS cc_start: 0.9628 (mttt) cc_final: 0.9397 (mttp) REVERT: bA 117 LYS cc_start: 0.9705 (mmtp) cc_final: 0.9438 (mmmm) REVERT: bA 127 LYS cc_start: 0.8933 (ptpp) cc_final: 0.8721 (pttm) REVERT: m 10 GLU cc_start: 0.9486 (tp30) cc_final: 0.8717 (mm-30) REVERT: m 13 LYS cc_start: 0.9718 (mtpt) cc_final: 0.9456 (mtmm) REVERT: m 24 GLU cc_start: 0.9249 (tm-30) cc_final: 0.9020 (tm-30) REVERT: cA 117 LYS cc_start: 0.9753 (mttm) cc_final: 0.9526 (mmmm) REVERT: cA 119 LEU cc_start: 0.9376 (mt) cc_final: 0.9091 (mt) REVERT: n 13 LYS cc_start: 0.9667 (mtpp) cc_final: 0.9340 (mtmm) REVERT: n 15 TYR cc_start: 0.9479 (t80) cc_final: 0.9140 (t80) REVERT: n 19 LEU cc_start: 0.9639 (mm) cc_final: 0.9124 (mm) REVERT: n 24 GLU cc_start: 0.9392 (tm-30) cc_final: 0.8970 (tm-30) REVERT: dA 106 LYS cc_start: 0.9383 (ptpp) cc_final: 0.9002 (ptpp) REVERT: o 4 ILE cc_start: 0.9596 (mt) cc_final: 0.9394 (mt) REVERT: o 10 GLU cc_start: 0.9525 (mm-30) cc_final: 0.8677 (mm-30) REVERT: o 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9117 (tm-30) REVERT: o 27 LYS cc_start: 0.9415 (tttt) cc_final: 0.9195 (ptmm) REVERT: eA 117 LYS cc_start: 0.9784 (mttm) cc_final: 0.9528 (mmmm) REVERT: eA 119 LEU cc_start: 0.9360 (mt) cc_final: 0.9113 (mt) REVERT: eA 120 GLU cc_start: 0.9395 (pt0) cc_final: 0.9074 (pt0) REVERT: p 10 GLU cc_start: 0.9583 (tp30) cc_final: 0.9027 (mm-30) REVERT: p 24 GLU cc_start: 0.9644 (tp30) cc_final: 0.9354 (tm-30) REVERT: fA 106 LYS cc_start: 0.9517 (ptpt) cc_final: 0.9183 (ptpp) REVERT: fA 110 GLU cc_start: 0.9653 (tt0) cc_final: 0.9137 (mt-10) REVERT: fA 113 LYS cc_start: 0.9530 (mttt) cc_final: 0.9225 (mtmm) REVERT: fA 117 LYS cc_start: 0.9720 (mttm) cc_final: 0.9440 (mmmm) REVERT: fA 124 GLU cc_start: 0.9183 (pp20) cc_final: 0.8975 (pp20) REVERT: q 8 ASP cc_start: 0.9783 (m-30) cc_final: 0.9506 (m-30) REVERT: q 20 GLU cc_start: 0.9255 (tm-30) cc_final: 0.8990 (tm-30) REVERT: q 24 GLU cc_start: 0.9459 (tp30) cc_final: 0.8999 (tm-30) REVERT: q 27 LYS cc_start: 0.9527 (tttt) cc_final: 0.9270 (ptmm) REVERT: gA 117 LYS cc_start: 0.9756 (mmmm) cc_final: 0.9523 (mmmm) REVERT: gA 119 LEU cc_start: 0.9254 (mt) cc_final: 0.8989 (mt) REVERT: gA 120 GLU cc_start: 0.9368 (pm20) cc_final: 0.9060 (pm20) REVERT: r 24 GLU cc_start: 0.9640 (tp30) cc_final: 0.9251 (tm-30) REVERT: hA 113 LYS cc_start: 0.9671 (mttt) cc_final: 0.9319 (mtmm) REVERT: hA 117 LYS cc_start: 0.9689 (mmtp) cc_final: 0.9433 (mmmm) REVERT: hA 119 LEU cc_start: 0.9529 (mt) cc_final: 0.9251 (mt) REVERT: s 6 LYS cc_start: 0.9585 (mttt) cc_final: 0.9337 (mtmm) REVERT: s 20 GLU cc_start: 0.9256 (tm-30) cc_final: 0.8979 (tm-30) REVERT: s 24 GLU cc_start: 0.9553 (tp30) cc_final: 0.9263 (tm-30) REVERT: iA 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9403 (mmmm) REVERT: iA 119 LEU cc_start: 0.9308 (mt) cc_final: 0.9074 (mt) REVERT: t 13 LYS cc_start: 0.9736 (mtpt) cc_final: 0.9463 (mtmm) REVERT: t 20 GLU cc_start: 0.9256 (tm-30) cc_final: 0.8921 (tm-30) REVERT: t 24 GLU cc_start: 0.9436 (tp30) cc_final: 0.8884 (tm-30) REVERT: jA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9497 (mmmm) REVERT: jA 119 LEU cc_start: 0.9395 (mt) cc_final: 0.9190 (mt) REVERT: jA 120 GLU cc_start: 0.9356 (OUTLIER) cc_final: 0.9141 (pm20) REVERT: kA 117 LYS cc_start: 0.9667 (mmmm) cc_final: 0.9446 (mmmm) REVERT: v 6 LYS cc_start: 0.9612 (mttt) cc_final: 0.9168 (mtmm) REVERT: v 10 GLU cc_start: 0.9576 (tp30) cc_final: 0.9018 (mm-30) REVERT: v 24 GLU cc_start: 0.9491 (tp30) cc_final: 0.9094 (tm-30) REVERT: lA 106 LYS cc_start: 0.9516 (ptpp) cc_final: 0.9283 (ptpp) REVERT: lA 113 LYS cc_start: 0.9654 (mttt) cc_final: 0.9381 (mtpp) REVERT: lA 117 LYS cc_start: 0.9829 (mttm) cc_final: 0.9333 (mmmm) REVERT: lA 119 LEU cc_start: 0.9629 (mt) cc_final: 0.9389 (mt) REVERT: lA 120 GLU cc_start: 0.9454 (pt0) cc_final: 0.9189 (pp20) REVERT: w 13 LYS cc_start: 0.9757 (mtpp) cc_final: 0.9424 (mtmm) REVERT: mA 117 LYS cc_start: 0.9747 (mttm) cc_final: 0.9377 (mmmm) REVERT: x 13 LYS cc_start: 0.9581 (mtpp) cc_final: 0.9274 (mtmm) REVERT: x 24 GLU cc_start: 0.9587 (tp30) cc_final: 0.9286 (tm-30) REVERT: nA 106 LYS cc_start: 0.9627 (ptpt) cc_final: 0.9269 (ptpp) REVERT: nA 110 GLU cc_start: 0.9645 (tt0) cc_final: 0.9252 (mt-10) REVERT: nA 113 LYS cc_start: 0.9660 (mttt) cc_final: 0.9340 (mtmm) REVERT: nA 117 LYS cc_start: 0.9855 (mmtp) cc_final: 0.9479 (mmmm) REVERT: nA 119 LEU cc_start: 0.9644 (mt) cc_final: 0.9360 (mt) REVERT: y 24 GLU cc_start: 0.9514 (tp30) cc_final: 0.9205 (tm-30) REVERT: oA 113 LYS cc_start: 0.9761 (mttt) cc_final: 0.9533 (mtpp) REVERT: oA 117 LYS cc_start: 0.9760 (mmtp) cc_final: 0.9533 (mmmm) REVERT: oA 125 ILE cc_start: 0.9270 (mm) cc_final: 0.9034 (tp) REVERT: z 13 LYS cc_start: 0.9704 (mtpt) cc_final: 0.9452 (mtmm) REVERT: z 19 LEU cc_start: 0.9709 (mm) cc_final: 0.9356 (mm) REVERT: z 20 GLU cc_start: 0.9360 (tm-30) cc_final: 0.9141 (tm-30) REVERT: z 24 GLU cc_start: 0.9638 (tp30) cc_final: 0.9241 (tm-30) REVERT: pA 110 GLU cc_start: 0.9654 (tt0) cc_final: 0.9356 (mt-10) REVERT: pA 117 LYS cc_start: 0.9756 (mttm) cc_final: 0.9413 (mmmm) REVERT: pA 119 LEU cc_start: 0.9436 (mt) cc_final: 0.9091 (mt) REVERT: pA 120 GLU cc_start: 0.9415 (pm20) cc_final: 0.9137 (pm20) outliers start: 8 outliers final: 2 residues processed: 1487 average time/residue: 0.3924 time to fit residues: 860.0389 Evaluate side-chains 1227 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 3 poor density : 1224 time to evaluate : 2.887 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 194 optimal weight: 5.9990 chunk 22 optimal weight: 5.9990 chunk 114 optimal weight: 9.9990 chunk 146 optimal weight: 2.9990 chunk 113 optimal weight: 0.9990 chunk 169 optimal weight: 0.9980 chunk 112 optimal weight: 0.8980 chunk 200 optimal weight: 4.9990 chunk 125 optimal weight: 0.9990 chunk 122 optimal weight: 5.9990 chunk 92 optimal weight: 4.9990 overall best weight: 1.3786 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8655 moved from start: 0.5361 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.055 23504 Z= 0.198 Angle : 0.626 6.908 31512 Z= 0.350 Chirality : 0.038 0.153 3848 Planarity : 0.002 0.016 3952 Dihedral : 4.265 51.781 3120 Min Nonbonded Distance : 2.261 Molprobity Statistics. All-atom Clashscore : 10.33 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 1.14 % Favored : 98.86 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (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: 3.98 (0.14), residues: 2808 helix: 2.60 (0.08), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HIS a 22 TYR 0.039 0.002 TYR X 15 *********************** REFINEMENT MACRO_CYCLE 7 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1472 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1472 time to evaluate : 2.476 Fit side-chains revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash revert: symmetry clash REVERT: A 10 GLU cc_start: 0.9419 (mm-30) cc_final: 0.8517 (mm-30) REVERT: A 13 LYS cc_start: 0.9765 (mtpp) cc_final: 0.9494 (mtmm) REVERT: 0 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9450 (mtpp) REVERT: 0 117 LYS cc_start: 0.9815 (mttm) cc_final: 0.9398 (mmmm) REVERT: 0 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9185 (mt) REVERT: 0 120 GLU cc_start: 0.9463 (pt0) cc_final: 0.9107 (pt0) REVERT: 0 125 ILE cc_start: 0.9450 (mm) cc_final: 0.9206 (pt) REVERT: B 10 GLU cc_start: 0.9529 (tp30) cc_final: 0.8840 (mm-30) REVERT: B 13 LYS cc_start: 0.9652 (mtpp) cc_final: 0.9236 (mtmm) REVERT: B 20 GLU cc_start: 0.9386 (tm-30) cc_final: 0.9136 (tm-30) REVERT: B 24 GLU cc_start: 0.9439 (tp30) cc_final: 0.9080 (tm-30) REVERT: B 25 ILE cc_start: 0.9435 (mt) cc_final: 0.9233 (mt) REVERT: 1 119 LEU cc_start: 0.9505 (mt) cc_final: 0.9153 (mt) REVERT: C 10 GLU cc_start: 0.9548 (tp30) cc_final: 0.8749 (mm-30) REVERT: C 13 LYS cc_start: 0.9709 (mtpt) cc_final: 0.9435 (mtmm) REVERT: C 24 GLU cc_start: 0.9566 (tp30) cc_final: 0.9356 (tm-30) REVERT: 2 106 LYS cc_start: 0.9615 (ptpt) cc_final: 0.9281 (ptpp) REVERT: 2 110 GLU cc_start: 0.9610 (tt0) cc_final: 0.9268 (mt-10) REVERT: 2 113 LYS cc_start: 0.9724 (mttt) cc_final: 0.9388 (mtmm) REVERT: 2 117 LYS cc_start: 0.9715 (mmtp) cc_final: 0.9509 (mmmm) REVERT: 2 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9183 (mt) REVERT: D 13 LYS cc_start: 0.9673 (mtpt) cc_final: 0.9254 (mtmm) REVERT: D 24 GLU cc_start: 0.9462 (tp30) cc_final: 0.9126 (tm-30) REVERT: D 27 LYS cc_start: 0.9449 (tttt) cc_final: 0.9226 (ptmm) REVERT: 3 113 LYS cc_start: 0.9713 (mtpt) cc_final: 0.9462 (mtpp) REVERT: 3 117 LYS cc_start: 0.9759 (mmtp) cc_final: 0.9543 (mmmm) REVERT: 3 119 LEU cc_start: 0.9534 (mt) cc_final: 0.9242 (mt) REVERT: E 10 GLU cc_start: 0.9578 (tp30) cc_final: 0.8872 (mm-30) REVERT: E 13 LYS cc_start: 0.9712 (mtpp) cc_final: 0.9280 (mtmm) REVERT: E 24 GLU cc_start: 0.9506 (tp30) cc_final: 0.9100 (tm-30) REVERT: E 27 LYS cc_start: 0.9490 (tttt) cc_final: 0.9260 (ptmm) REVERT: 4 113 LYS cc_start: 0.9682 (mttt) cc_final: 0.9368 (mtmm) REVERT: 4 117 LYS cc_start: 0.9727 (mmtp) cc_final: 0.9496 (mmmm) REVERT: F 10 GLU cc_start: 0.9548 (mm-30) cc_final: 0.8859 (mm-30) REVERT: F 13 LYS cc_start: 0.9689 (mtpp) cc_final: 0.9338 (mtmm) REVERT: F 19 LEU cc_start: 0.9485 (mm) cc_final: 0.9259 (mm) REVERT: F 24 GLU cc_start: 0.9408 (tm-30) cc_final: 0.9040 (tm-30) REVERT: F 27 LYS cc_start: 0.9404 (tttt) cc_final: 0.8962 (ttpp) REVERT: 5 113 LYS cc_start: 0.9708 (mttt) cc_final: 0.9447 (mtmm) REVERT: 5 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9570 (mmmm) REVERT: 5 119 LEU cc_start: 0.9572 (mt) cc_final: 0.9220 (mt) REVERT: G 8 ASP cc_start: 0.9689 (m-30) cc_final: 0.9465 (m-30) REVERT: G 20 GLU cc_start: 0.9302 (tm-30) cc_final: 0.9053 (tm-30) REVERT: G 24 GLU cc_start: 0.9347 (tp30) cc_final: 0.8917 (tm-30) REVERT: 6 117 LYS cc_start: 0.9775 (mmtp) cc_final: 0.9554 (mmmm) REVERT: 6 120 GLU cc_start: 0.9553 (pm20) cc_final: 0.9238 (pm20) REVERT: H 13 LYS cc_start: 0.9622 (mtpt) cc_final: 0.9409 (mtmm) REVERT: H 20 GLU cc_start: 0.9305 (tm-30) cc_final: 0.9081 (tm-30) REVERT: H 24 GLU cc_start: 0.9560 (tp30) cc_final: 0.9210 (tm-30) REVERT: 7 117 LYS cc_start: 0.9706 (mmtp) cc_final: 0.9416 (mmmm) REVERT: 7 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9270 (mt) REVERT: 7 120 GLU cc_start: 0.9421 (pt0) cc_final: 0.9114 (pt0) REVERT: I 6 LYS cc_start: 0.9658 (mttm) cc_final: 0.8969 (mtmm) REVERT: I 10 GLU cc_start: 0.9466 (tp30) cc_final: 0.8960 (mm-30) REVERT: I 19 LEU cc_start: 0.9597 (mm) cc_final: 0.9334 (mm) REVERT: I 20 GLU cc_start: 0.9349 (tm-30) cc_final: 0.8973 (tm-30) REVERT: I 24 GLU cc_start: 0.9426 (tp30) cc_final: 0.8941 (tm-30) REVERT: 8 117 LYS cc_start: 0.9764 (mttm) cc_final: 0.9437 (mmmm) REVERT: 8 119 LEU cc_start: 0.9434 (mt) cc_final: 0.9057 (mt) REVERT: J 10 GLU cc_start: 0.9547 (tp30) cc_final: 0.9258 (mm-30) REVERT: J 20 GLU cc_start: 0.9394 (tm-30) cc_final: 0.9049 (tm-30) REVERT: J 24 GLU cc_start: 0.9430 (tp30) cc_final: 0.9125 (tm-30) REVERT: J 27 LYS cc_start: 0.9466 (ttpp) cc_final: 0.9252 (ttpt) REVERT: 9 101 GLN cc_start: 0.8960 (mp10) cc_final: 0.8643 (tm-30) REVERT: 9 117 LYS cc_start: 0.9751 (mttm) cc_final: 0.9262 (mmmm) REVERT: 9 119 LEU cc_start: 0.9509 (mt) cc_final: 0.9221 (mt) REVERT: 9 126 LEU cc_start: 0.8888 (mt) cc_final: 0.8662 (mt) REVERT: K 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9376 (mtmm) REVERT: K 19 LEU cc_start: 0.9575 (mm) cc_final: 0.9329 (mm) REVERT: K 20 GLU cc_start: 0.9235 (tm-30) cc_final: 0.9021 (tm-30) REVERT: K 24 GLU cc_start: 0.9422 (tp30) cc_final: 0.9087 (tm-30) REVERT: AA 106 LYS cc_start: 0.9541 (ptpt) cc_final: 0.9304 (ptpp) REVERT: AA 110 GLU cc_start: 0.9597 (tt0) cc_final: 0.9244 (mt-10) REVERT: AA 117 LYS cc_start: 0.9823 (mttm) cc_final: 0.9563 (mmmm) REVERT: AA 120 GLU cc_start: 0.9498 (pt0) cc_final: 0.9232 (pt0) REVERT: L 8 ASP cc_start: 0.9734 (m-30) cc_final: 0.9480 (m-30) REVERT: L 10 GLU cc_start: 0.9586 (tp30) cc_final: 0.8992 (mm-30) REVERT: L 24 GLU cc_start: 0.9500 (tp30) cc_final: 0.8977 (tm-30) REVERT: L 27 LYS cc_start: 0.9604 (tttt) cc_final: 0.9267 (ptmm) REVERT: BA 117 LYS cc_start: 0.9857 (mttm) cc_final: 0.9405 (mmmm) REVERT: BA 119 LEU cc_start: 0.9361 (mt) cc_final: 0.9157 (mt) REVERT: M 13 LYS cc_start: 0.9685 (mtpp) cc_final: 0.9447 (mtmm) REVERT: CA 113 LYS cc_start: 0.9673 (mttt) cc_final: 0.9306 (mtmm) REVERT: CA 117 LYS cc_start: 0.9780 (mttm) cc_final: 0.9535 (mmmm) REVERT: CA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9205 (mt) REVERT: N 13 LYS cc_start: 0.9596 (mtpp) cc_final: 0.9255 (mtmm) REVERT: N 24 GLU cc_start: 0.9525 (tp30) cc_final: 0.9190 (tm-30) REVERT: DA 106 LYS cc_start: 0.9540 (ptmm) cc_final: 0.9202 (ptpp) REVERT: DA 113 LYS cc_start: 0.9671 (mtpp) cc_final: 0.9128 (mtmm) REVERT: DA 117 LYS cc_start: 0.9725 (mttm) cc_final: 0.9344 (mmmm) REVERT: DA 120 GLU cc_start: 0.9341 (pt0) cc_final: 0.9012 (pt0) REVERT: DA 125 ILE cc_start: 0.9426 (mm) cc_final: 0.9187 (pt) REVERT: O 6 LYS cc_start: 0.9562 (mttm) cc_final: 0.9327 (mtmm) REVERT: O 13 LYS cc_start: 0.9609 (mtpt) cc_final: 0.9247 (mtmm) REVERT: O 24 GLU cc_start: 0.9468 (tp30) cc_final: 0.8986 (tm-30) REVERT: EA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9406 (mtmm) REVERT: EA 117 LYS cc_start: 0.9670 (mmtp) cc_final: 0.9422 (mmmm) REVERT: EA 119 LEU cc_start: 0.9483 (mt) cc_final: 0.9266 (mt) REVERT: P 6 LYS cc_start: 0.9679 (mttm) cc_final: 0.9436 (mtmt) REVERT: P 13 LYS cc_start: 0.9570 (mtpp) cc_final: 0.9239 (mtmm) REVERT: P 19 LEU cc_start: 0.9633 (mm) cc_final: 0.9308 (mm) REVERT: P 24 GLU cc_start: 0.9491 (tp30) cc_final: 0.9116 (tm-30) REVERT: P 27 LYS cc_start: 0.9559 (tttt) cc_final: 0.9195 (ttpp) REVERT: FA 113 LYS cc_start: 0.9695 (mttt) cc_final: 0.9434 (mtmm) REVERT: FA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9578 (mmmm) REVERT: FA 119 LEU cc_start: 0.9499 (mt) cc_final: 0.9196 (mt) REVERT: FA 120 GLU cc_start: 0.9446 (pm20) cc_final: 0.9205 (pm20) REVERT: FA 124 GLU cc_start: 0.9108 (pp20) cc_final: 0.8861 (pp20) REVERT: Q 10 GLU cc_start: 0.9378 (tp30) cc_final: 0.8962 (mm-30) REVERT: Q 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.9103 (tm-30) REVERT: Q 24 GLU cc_start: 0.9416 (tp30) cc_final: 0.9072 (tm-30) REVERT: Q 27 LYS cc_start: 0.9323 (ttpp) cc_final: 0.9108 (ttpt) REVERT: GA 113 LYS cc_start: 0.9656 (mtpt) cc_final: 0.9347 (mtmm) REVERT: GA 117 LYS cc_start: 0.9774 (mttm) cc_final: 0.9423 (mmmm) REVERT: GA 119 LEU cc_start: 0.9575 (mt) cc_final: 0.9350 (mt) REVERT: GA 120 GLU cc_start: 0.9408 (pt0) cc_final: 0.9067 (pt0) REVERT: HA 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9487 (mmmm) REVERT: S 13 LYS cc_start: 0.9646 (mtpt) cc_final: 0.9327 (mtmm) REVERT: S 20 GLU cc_start: 0.9254 (tm-30) cc_final: 0.8970 (tm-30) REVERT: S 24 GLU cc_start: 0.9412 (tp30) cc_final: 0.9200 (tp30) REVERT: IA 106 LYS cc_start: 0.9447 (ptpp) cc_final: 0.9100 (ptpp) REVERT: IA 117 LYS cc_start: 0.9809 (mttm) cc_final: 0.9525 (mmmm) REVERT: IA 119 LEU cc_start: 0.9472 (mt) cc_final: 0.9235 (mt) REVERT: IA 120 GLU cc_start: 0.9450 (pm20) cc_final: 0.9248 (pm20) REVERT: T 6 LYS cc_start: 0.9637 (mtmt) cc_final: 0.8849 (mtmm) REVERT: T 10 GLU cc_start: 0.9553 (tp30) cc_final: 0.9021 (mm-30) REVERT: T 20 GLU cc_start: 0.9341 (tm-30) cc_final: 0.9113 (tm-30) REVERT: T 26 LEU cc_start: 0.9503 (mm) cc_final: 0.9212 (mm) REVERT: JA 106 LYS cc_start: 0.9469 (ptpp) cc_final: 0.9249 (ptpp) REVERT: JA 117 LYS cc_start: 0.9807 (mmtp) cc_final: 0.9556 (mmmm) REVERT: JA 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9160 (mt) REVERT: U 13 LYS cc_start: 0.9573 (mtpp) cc_final: 0.9273 (mtmm) REVERT: U 24 GLU cc_start: 0.9645 (tp30) cc_final: 0.9379 (tm-30) REVERT: U 27 LYS cc_start: 0.9609 (tttt) cc_final: 0.9371 (ttpp) REVERT: KA 113 LYS cc_start: 0.9681 (mttt) cc_final: 0.9371 (mtmm) REVERT: KA 117 LYS cc_start: 0.9684 (mmtp) cc_final: 0.9419 (mmmm) REVERT: KA 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9418 (mt) REVERT: V 10 GLU cc_start: 0.9501 (tp30) cc_final: 0.8676 (mm-30) REVERT: V 13 LYS cc_start: 0.9580 (mtpp) cc_final: 0.9231 (mtmm) REVERT: V 24 GLU cc_start: 0.9456 (tp30) cc_final: 0.9042 (tm-30) REVERT: V 27 LYS cc_start: 0.9519 (tttt) cc_final: 0.9206 (ptmm) REVERT: LA 110 GLU cc_start: 0.9689 (tt0) cc_final: 0.9473 (mp0) REVERT: LA 117 LYS cc_start: 0.9700 (mttm) cc_final: 0.9342 (mmmm) REVERT: W 10 GLU cc_start: 0.9545 (tp30) cc_final: 0.8963 (mm-30) REVERT: W 24 GLU cc_start: 0.9344 (tp30) cc_final: 0.8913 (tm-30) REVERT: W 27 LYS cc_start: 0.9559 (tttt) cc_final: 0.9296 (ptmm) REVERT: MA 113 LYS cc_start: 0.9570 (mttt) cc_final: 0.9343 (mtmm) REVERT: MA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9430 (mmmm) REVERT: MA 120 GLU cc_start: 0.9343 (pt0) cc_final: 0.8959 (pt0) REVERT: X 13 LYS cc_start: 0.9582 (mtpp) cc_final: 0.9232 (mtmm) REVERT: X 15 TYR cc_start: 0.9565 (t80) cc_final: 0.9293 (t80) REVERT: X 19 LEU cc_start: 0.9532 (mm) cc_final: 0.9220 (mm) REVERT: X 27 LYS cc_start: 0.9510 (tttt) cc_final: 0.9225 (ptmm) REVERT: NA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9509 (mmmm) REVERT: NA 119 LEU cc_start: 0.9611 (mt) cc_final: 0.9205 (mt) REVERT: NA 120 GLU cc_start: 0.9332 (pt0) cc_final: 0.9082 (pt0) REVERT: Y 20 GLU cc_start: 0.9315 (tm-30) cc_final: 0.9057 (tm-30) REVERT: Y 24 GLU cc_start: 0.9425 (tp30) cc_final: 0.9050 (tm-30) REVERT: Z 13 LYS cc_start: 0.9624 (mtpt) cc_final: 0.9276 (mtmm) REVERT: Z 19 LEU cc_start: 0.9644 (mm) cc_final: 0.9371 (mm) REVERT: Z 24 GLU cc_start: 0.9577 (tp30) cc_final: 0.9084 (tm-30) REVERT: PA 106 LYS cc_start: 0.9620 (ptpt) cc_final: 0.9334 (ptpp) REVERT: PA 110 GLU cc_start: 0.9601 (tt0) cc_final: 0.9296 (mt-10) REVERT: PA 113 LYS cc_start: 0.9733 (mttt) cc_final: 0.9411 (mtmm) REVERT: PA 117 LYS cc_start: 0.9695 (mmtp) cc_final: 0.9445 (mmmm) REVERT: PA 119 LEU cc_start: 0.9550 (mt) cc_final: 0.9286 (mt) REVERT: a 20 GLU cc_start: 0.9188 (tm-30) cc_final: 0.8975 (tm-30) REVERT: a 24 GLU cc_start: 0.9276 (tp30) cc_final: 0.8994 (tm-30) REVERT: QA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9426 (mmmm) REVERT: QA 119 LEU cc_start: 0.9438 (mt) cc_final: 0.9097 (mt) REVERT: QA 120 GLU cc_start: 0.9433 (pm20) cc_final: 0.9204 (pm20) REVERT: QA 125 ILE cc_start: 0.9493 (mm) cc_final: 0.9274 (mm) REVERT: b 6 LYS cc_start: 0.9641 (mttt) cc_final: 0.9015 (mtmm) REVERT: b 10 GLU cc_start: 0.9480 (tp30) cc_final: 0.8859 (mm-30) REVERT: b 13 LYS cc_start: 0.9697 (mtpp) cc_final: 0.9279 (mtmm) REVERT: b 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9042 (tm-30) REVERT: b 24 GLU cc_start: 0.9423 (tp30) cc_final: 0.9073 (tm-30) REVERT: RA 106 LYS cc_start: 0.9439 (ptpp) cc_final: 0.9097 (ptpp) REVERT: RA 117 LYS cc_start: 0.9748 (mmmm) cc_final: 0.9509 (mmmm) REVERT: RA 119 LEU cc_start: 0.9394 (mt) cc_final: 0.9051 (mt) REVERT: c 13 LYS cc_start: 0.9639 (mtpp) cc_final: 0.9306 (mtmm) REVERT: c 19 LEU cc_start: 0.9620 (mm) cc_final: 0.9304 (mm) REVERT: c 20 GLU cc_start: 0.9335 (tm-30) cc_final: 0.9047 (tm-30) REVERT: c 24 GLU cc_start: 0.9229 (tm-30) cc_final: 0.8956 (tm-30) REVERT: SA 117 LYS cc_start: 0.9818 (mttm) cc_final: 0.9427 (mmmm) REVERT: SA 120 GLU cc_start: 0.9438 (pt0) cc_final: 0.9072 (pp20) REVERT: d 8 ASP cc_start: 0.9694 (m-30) cc_final: 0.9456 (m-30) REVERT: d 24 GLU cc_start: 0.9524 (tp30) cc_final: 0.9012 (tm-30) REVERT: TA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9393 (mmmm) REVERT: TA 119 LEU cc_start: 0.9433 (mt) cc_final: 0.9026 (mt) REVERT: TA 120 GLU cc_start: 0.9375 (pm20) cc_final: 0.9075 (pm20) REVERT: e 10 GLU cc_start: 0.9479 (mm-30) cc_final: 0.9223 (mm-30) REVERT: e 19 LEU cc_start: 0.9599 (mm) cc_final: 0.9237 (mm) REVERT: e 24 GLU cc_start: 0.9266 (tm-30) cc_final: 0.8739 (tm-30) REVERT: e 25 ILE cc_start: 0.9307 (mt) cc_final: 0.9091 (mt) REVERT: UA 110 GLU cc_start: 0.9653 (tt0) cc_final: 0.9084 (tp30) REVERT: UA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9496 (mmmm) REVERT: UA 119 LEU cc_start: 0.9285 (mt) cc_final: 0.8875 (mt) REVERT: UA 120 GLU cc_start: 0.9354 (pm20) cc_final: 0.9050 (pm20) REVERT: UA 124 GLU cc_start: 0.9240 (pp20) cc_final: 0.8942 (pp20) REVERT: f 24 GLU cc_start: 0.9334 (tm-30) cc_final: 0.8962 (tm-30) REVERT: VA 106 LYS cc_start: 0.9465 (ptpp) cc_final: 0.9207 (ptpp) REVERT: VA 113 LYS cc_start: 0.9639 (mttt) cc_final: 0.9323 (mtmm) REVERT: VA 117 LYS cc_start: 0.9740 (mmtp) cc_final: 0.9325 (mmmm) REVERT: VA 119 LEU cc_start: 0.9565 (mt) cc_final: 0.9335 (mt) REVERT: VA 120 GLU cc_start: 0.9586 (mt-10) cc_final: 0.9313 (pt0) REVERT: g 6 LYS cc_start: 0.9555 (mttt) cc_final: 0.8803 (mtmm) REVERT: g 8 ASP cc_start: 0.9648 (m-30) cc_final: 0.9404 (m-30) REVERT: g 10 GLU cc_start: 0.9447 (tp30) cc_final: 0.8929 (mm-30) REVERT: g 24 GLU cc_start: 0.9289 (tp30) cc_final: 0.8988 (tm-30) REVERT: WA 106 LYS cc_start: 0.9470 (ptpp) cc_final: 0.9221 (ptpp) REVERT: WA 117 LYS cc_start: 0.9706 (mttm) cc_final: 0.9302 (mmmm) REVERT: WA 119 LEU cc_start: 0.9507 (mt) cc_final: 0.9248 (mt) REVERT: WA 120 GLU cc_start: 0.9421 (pt0) cc_final: 0.8871 (pt0) REVERT: WA 124 GLU cc_start: 0.9523 (mm-30) cc_final: 0.9300 (mm-30) REVERT: h 13 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9385 (mtmm) REVERT: h 24 GLU cc_start: 0.9648 (tp30) cc_final: 0.9274 (tm-30) REVERT: XA 110 GLU cc_start: 0.9632 (tt0) cc_final: 0.9322 (mt-10) REVERT: XA 117 LYS cc_start: 0.9761 (mmtp) cc_final: 0.9371 (mmmm) REVERT: XA 119 LEU cc_start: 0.9441 (mt) cc_final: 0.9171 (mt) REVERT: i 6 LYS cc_start: 0.9688 (mtpp) cc_final: 0.9292 (mtmm) REVERT: i 20 GLU cc_start: 0.9367 (tm-30) cc_final: 0.9161 (tm-30) REVERT: i 24 GLU cc_start: 0.9419 (tp30) cc_final: 0.9003 (tm-30) REVERT: YA 113 LYS cc_start: 0.9564 (mtpp) cc_final: 0.9211 (mtmm) REVERT: YA 119 LEU cc_start: 0.9612 (mt) cc_final: 0.9259 (mt) REVERT: j 20 GLU cc_start: 0.9391 (tm-30) cc_final: 0.9088 (tm-30) REVERT: j 24 GLU cc_start: 0.9527 (tp30) cc_final: 0.9177 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9464 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9335 (mt) REVERT: k 10 GLU cc_start: 0.9542 (tp30) cc_final: 0.9060 (mm-30) REVERT: k 13 LYS cc_start: 0.9745 (mtpt) cc_final: 0.9392 (mtmm) REVERT: k 24 GLU cc_start: 0.9611 (tp30) cc_final: 0.9264 (tm-30) REVERT: aA 110 GLU cc_start: 0.9650 (tt0) cc_final: 0.9177 (tp30) REVERT: aA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9527 (mmmm) REVERT: aA 119 LEU cc_start: 0.9203 (mt) cc_final: 0.8907 (mt) REVERT: aA 120 GLU cc_start: 0.9414 (pm20) cc_final: 0.9200 (pm20) REVERT: l 13 LYS cc_start: 0.9635 (mtpp) cc_final: 0.9011 (mtmm) REVERT: l 20 GLU cc_start: 0.8965 (tm-30) cc_final: 0.8633 (tm-30) REVERT: bA 106 LYS cc_start: 0.9269 (ptpp) cc_final: 0.9046 (ptpp) REVERT: bA 117 LYS cc_start: 0.9731 (mmtp) cc_final: 0.9485 (mmmm) REVERT: bA 119 LEU cc_start: 0.9431 (mt) cc_final: 0.9116 (mt) REVERT: m 6 LYS cc_start: 0.9408 (mtmt) cc_final: 0.8691 (mtmm) REVERT: m 10 GLU cc_start: 0.9491 (tp30) cc_final: 0.8895 (mm-30) REVERT: m 13 LYS cc_start: 0.9734 (mtpt) cc_final: 0.9475 (mtpp) REVERT: m 24 GLU cc_start: 0.9231 (tm-30) cc_final: 0.8990 (tm-30) REVERT: cA 117 LYS cc_start: 0.9762 (mttm) cc_final: 0.9537 (mmmm) REVERT: cA 119 LEU cc_start: 0.9382 (mt) cc_final: 0.9122 (mt) REVERT: n 13 LYS cc_start: 0.9652 (mtpp) cc_final: 0.9316 (mtmm) REVERT: n 19 LEU cc_start: 0.9598 (mm) cc_final: 0.9330 (mm) REVERT: n 24 GLU cc_start: 0.9394 (tm-30) cc_final: 0.8969 (tm-30) REVERT: dA 110 GLU cc_start: 0.9676 (mt-10) cc_final: 0.9278 (mt-10) REVERT: dA 117 LYS cc_start: 0.9728 (mmtp) cc_final: 0.9511 (mmmm) REVERT: dA 119 LEU cc_start: 0.9574 (mt) cc_final: 0.9356 (mt) REVERT: o 24 GLU cc_start: 0.9502 (tp30) cc_final: 0.9101 (tm-30) REVERT: o 27 LYS cc_start: 0.9406 (tttt) cc_final: 0.9199 (ptmm) REVERT: eA 117 LYS cc_start: 0.9787 (mttm) cc_final: 0.9518 (mmmm) REVERT: eA 119 LEU cc_start: 0.9374 (mt) cc_final: 0.9074 (mt) REVERT: eA 120 GLU cc_start: 0.9400 (pt0) cc_final: 0.9052 (pt0) REVERT: p 24 GLU cc_start: 0.9596 (tp30) cc_final: 0.9368 (tm-30) REVERT: fA 106 LYS cc_start: 0.9500 (ptpt) cc_final: 0.9198 (ptpp) REVERT: fA 110 GLU cc_start: 0.9628 (tt0) cc_final: 0.9210 (mt-10) REVERT: fA 113 LYS cc_start: 0.9554 (mttt) cc_final: 0.9300 (mtmm) REVERT: fA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9464 (mmmm) REVERT: fA 120 GLU cc_start: 0.9499 (pm20) cc_final: 0.9234 (pm20) REVERT: fA 124 GLU cc_start: 0.9242 (pp20) cc_final: 0.8966 (pp20) REVERT: q 8 ASP cc_start: 0.9777 (m-30) cc_final: 0.9499 (m-30) REVERT: q 20 GLU cc_start: 0.9313 (tm-30) cc_final: 0.9028 (tm-30) REVERT: q 24 GLU cc_start: 0.9458 (tp30) cc_final: 0.9016 (tm-30) REVERT: q 27 LYS cc_start: 0.9423 (tttt) cc_final: 0.9204 (ptmm) REVERT: gA 117 LYS cc_start: 0.9747 (mmmm) cc_final: 0.9462 (mmmm) REVERT: gA 119 LEU cc_start: 0.9338 (mt) cc_final: 0.9107 (mt) REVERT: r 24 GLU cc_start: 0.9647 (tp30) cc_final: 0.9270 (tm-30) REVERT: hA 110 GLU cc_start: 0.9511 (mt-10) cc_final: 0.9189 (mt-10) REVERT: hA 113 LYS cc_start: 0.9694 (mttt) cc_final: 0.9350 (mtmm) REVERT: hA 117 LYS cc_start: 0.9693 (mmtp) cc_final: 0.9441 (mmmm) REVERT: s 20 GLU cc_start: 0.9268 (tm-30) cc_final: 0.8998 (tm-30) REVERT: s 24 GLU cc_start: 0.9558 (tp30) cc_final: 0.9239 (tm-30) REVERT: iA 117 LYS cc_start: 0.9728 (mttm) cc_final: 0.9367 (mmmm) REVERT: iA 119 LEU cc_start: 0.9359 (mt) cc_final: 0.9084 (mt) REVERT: t 13 LYS cc_start: 0.9764 (mtpt) cc_final: 0.9463 (mtmm) REVERT: t 20 GLU cc_start: 0.9282 (tm-30) cc_final: 0.8964 (tm-30) REVERT: t 24 GLU cc_start: 0.9445 (tp30) cc_final: 0.8906 (tm-30) REVERT: jA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9485 (mmmm) REVERT: jA 119 LEU cc_start: 0.9374 (mt) cc_final: 0.9117 (mt) REVERT: jA 120 GLU cc_start: 0.9430 (pm20) cc_final: 0.9189 (pm20) REVERT: u 19 LEU cc_start: 0.9462 (mm) cc_final: 0.9261 (mm) REVERT: kA 106 LYS cc_start: 0.9651 (ptmm) cc_final: 0.9364 (ptpp) REVERT: kA 117 LYS cc_start: 0.9646 (mmmm) cc_final: 0.9421 (mmmm) REVERT: v 6 LYS cc_start: 0.9614 (mttt) cc_final: 0.9205 (mtmm) REVERT: v 10 GLU cc_start: 0.9567 (tp30) cc_final: 0.8987 (mm-30) REVERT: lA 106 LYS cc_start: 0.9525 (ptpp) cc_final: 0.9290 (ptpp) REVERT: lA 113 LYS cc_start: 0.9662 (mttt) cc_final: 0.9418 (mtpp) REVERT: lA 117 LYS cc_start: 0.9830 (mttm) cc_final: 0.9347 (mmmm) REVERT: lA 120 GLU cc_start: 0.9440 (pt0) cc_final: 0.9187 (pp20) REVERT: w 10 GLU cc_start: 0.9551 (mm-30) cc_final: 0.8918 (mm-30) REVERT: w 13 LYS cc_start: 0.9765 (mtpp) cc_final: 0.9503 (mtmm) REVERT: mA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9469 (mmmm) REVERT: x 13 LYS cc_start: 0.9550 (mtpp) cc_final: 0.9135 (mtmm) REVERT: x 24 GLU cc_start: 0.9591 (tp30) cc_final: 0.9325 (tm-30) REVERT: nA 106 LYS cc_start: 0.9626 (ptpt) cc_final: 0.9258 (ptpp) REVERT: nA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9253 (mt-10) REVERT: nA 113 LYS cc_start: 0.9656 (mttt) cc_final: 0.9404 (mttp) REVERT: nA 117 LYS cc_start: 0.9836 (mmtp) cc_final: 0.9443 (mmmm) REVERT: y 24 GLU cc_start: 0.9503 (tp30) cc_final: 0.9215 (tm-30) REVERT: oA 113 LYS cc_start: 0.9779 (mttt) cc_final: 0.9537 (mtpp) REVERT: oA 117 LYS cc_start: 0.9752 (mmtp) cc_final: 0.9547 (mmmm) REVERT: oA 119 LEU cc_start: 0.9577 (mt) cc_final: 0.9366 (mt) REVERT: oA 125 ILE cc_start: 0.9265 (mm) cc_final: 0.9005 (pt) REVERT: z 13 LYS cc_start: 0.9690 (mtpt) cc_final: 0.9463 (mtmm) REVERT: z 24 GLU cc_start: 0.9664 (tp30) cc_final: 0.9237 (tm-30) REVERT: pA 110 GLU cc_start: 0.9648 (tt0) cc_final: 0.9322 (mt-10) REVERT: pA 117 LYS cc_start: 0.9776 (mttm) cc_final: 0.9511 (mmmm) REVERT: pA 119 LEU cc_start: 0.9451 (mt) cc_final: 0.9216 (mt) outliers start: 0 outliers final: 0 residues processed: 1472 average time/residue: 0.3770 time to fit residues: 819.3846 Evaluate side-chains 1191 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1191 time to evaluate : 2.727 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=2.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 124 optimal weight: 10.0000 chunk 80 optimal weight: 0.3980 chunk 119 optimal weight: 8.9990 chunk 60 optimal weight: 8.9990 chunk 39 optimal weight: 6.9990 chunk 38 optimal weight: 5.9990 chunk 127 optimal weight: 3.9990 chunk 136 optimal weight: 3.9990 chunk 99 optimal weight: 4.9990 chunk 18 optimal weight: 10.0000 chunk 157 optimal weight: 0.8980 overall best weight: 2.8586 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: d 22 HIS dA 101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8700 moved from start: 0.5459 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.060 23504 Z= 0.245 Angle : 0.685 6.391 31512 Z= 0.395 Chirality : 0.040 0.158 3848 Planarity : 0.002 0.019 3952 Dihedral : 4.728 53.381 3120 Min Nonbonded Distance : 2.221 Molprobity Statistics. All-atom Clashscore : 13.12 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.04 % Favored : 99.96 % Rotamer: Outliers : 0.00 % Allowed : 0.64 % Favored : 99.36 % 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: 3.74 (0.14), residues: 2808 helix: 2.46 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HISaA 122 TYR 0.035 0.002 TYR E 15 *********************** REFINEMENT MACRO_CYCLE 8 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1435 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1435 time to evaluate : 2.659 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: A 24 GLU cc_start: 0.9354 (tm-30) cc_final: 0.8976 (tm-30) REVERT: 0 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9478 (mtpp) REVERT: 0 117 LYS cc_start: 0.9819 (mttm) cc_final: 0.9445 (mmmm) REVERT: 0 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9225 (mt) REVERT: 0 120 GLU cc_start: 0.9493 (pt0) cc_final: 0.9102 (pt0) REVERT: 0 125 ILE cc_start: 0.9487 (mm) cc_final: 0.9234 (pt) REVERT: B 13 LYS cc_start: 0.9642 (mtpp) cc_final: 0.9254 (mtmm) REVERT: B 20 GLU cc_start: 0.9424 (tm-30) cc_final: 0.9153 (tm-30) REVERT: B 24 GLU cc_start: 0.9455 (tp30) cc_final: 0.9056 (tm-30) REVERT: 1 113 LYS cc_start: 0.9756 (mtpp) cc_final: 0.9529 (mtpp) REVERT: 1 117 LYS cc_start: 0.9730 (mmtp) cc_final: 0.9434 (mmmm) REVERT: 1 119 LEU cc_start: 0.9476 (mt) cc_final: 0.9110 (mt) REVERT: C 10 GLU cc_start: 0.9556 (tp30) cc_final: 0.8761 (mm-30) REVERT: C 13 LYS cc_start: 0.9695 (mtpt) cc_final: 0.9422 (mtmm) REVERT: C 24 GLU cc_start: 0.9581 (tp30) cc_final: 0.9349 (tm-30) REVERT: 2 106 LYS cc_start: 0.9619 (ptpt) cc_final: 0.9400 (ptpp) REVERT: 2 110 GLU cc_start: 0.9615 (tt0) cc_final: 0.9364 (mt-10) REVERT: 2 113 LYS cc_start: 0.9730 (mttt) cc_final: 0.9390 (mtmm) REVERT: 2 119 LEU cc_start: 0.9498 (mt) cc_final: 0.9184 (mt) REVERT: D 13 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9285 (mtmm) REVERT: D 24 GLU cc_start: 0.9497 (tp30) cc_final: 0.9138 (tm-30) REVERT: D 27 LYS cc_start: 0.9479 (tttt) cc_final: 0.9231 (ptmm) REVERT: 3 113 LYS cc_start: 0.9703 (mtpt) cc_final: 0.9485 (mtpp) REVERT: 3 117 LYS cc_start: 0.9703 (mmtp) cc_final: 0.9478 (mmmm) REVERT: 3 119 LEU cc_start: 0.9547 (mt) cc_final: 0.9184 (mt) REVERT: 3 120 GLU cc_start: 0.9498 (pm20) cc_final: 0.9203 (pm20) REVERT: E 10 GLU cc_start: 0.9586 (tp30) cc_final: 0.8870 (mm-30) REVERT: E 13 LYS cc_start: 0.9737 (mtpp) cc_final: 0.9276 (mtmm) REVERT: E 24 GLU cc_start: 0.9501 (tp30) cc_final: 0.9105 (tm-30) REVERT: E 27 LYS cc_start: 0.9463 (tttt) cc_final: 0.9192 (ptmm) REVERT: 4 110 GLU cc_start: 0.9701 (tt0) cc_final: 0.9191 (mt-10) REVERT: 4 113 LYS cc_start: 0.9709 (mttt) cc_final: 0.9396 (mtmm) REVERT: 4 117 LYS cc_start: 0.9718 (mmtp) cc_final: 0.9486 (mmmm) REVERT: 4 119 LEU cc_start: 0.9672 (mt) cc_final: 0.9447 (mt) REVERT: F 24 GLU cc_start: 0.9387 (tm-30) cc_final: 0.8984 (tm-30) REVERT: F 25 ILE cc_start: 0.9321 (mt) cc_final: 0.9099 (mm) REVERT: F 27 LYS cc_start: 0.9446 (tttt) cc_final: 0.9116 (ttpp) REVERT: 5 113 LYS cc_start: 0.9719 (mttt) cc_final: 0.9394 (mtmm) REVERT: 5 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9567 (mmmm) REVERT: 5 119 LEU cc_start: 0.9605 (mt) cc_final: 0.9247 (mt) REVERT: G 8 ASP cc_start: 0.9696 (m-30) cc_final: 0.9477 (m-30) REVERT: G 20 GLU cc_start: 0.9319 (tm-30) cc_final: 0.9078 (tm-30) REVERT: G 24 GLU cc_start: 0.9406 (tp30) cc_final: 0.8915 (tm-30) REVERT: 6 117 LYS cc_start: 0.9748 (mmtp) cc_final: 0.9469 (mmmm) REVERT: H 13 LYS cc_start: 0.9554 (mtpt) cc_final: 0.9341 (mtmm) REVERT: H 20 GLU cc_start: 0.9288 (tm-30) cc_final: 0.9076 (tm-30) REVERT: H 24 GLU cc_start: 0.9599 (tp30) cc_final: 0.9238 (tm-30) REVERT: 7 111 ILE cc_start: 0.9616 (pt) cc_final: 0.9409 (pt) REVERT: 7 117 LYS cc_start: 0.9703 (mmtp) cc_final: 0.9413 (mmmm) REVERT: 7 119 LEU cc_start: 0.9558 (mt) cc_final: 0.9262 (mt) REVERT: 7 120 GLU cc_start: 0.9431 (pt0) cc_final: 0.9119 (pt0) REVERT: I 6 LYS cc_start: 0.9639 (mttm) cc_final: 0.8942 (mtmm) REVERT: I 10 GLU cc_start: 0.9468 (tp30) cc_final: 0.8963 (mm-30) REVERT: I 19 LEU cc_start: 0.9629 (mm) cc_final: 0.9405 (mm) REVERT: I 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.8998 (tm-30) REVERT: I 24 GLU cc_start: 0.9451 (tp30) cc_final: 0.8948 (tm-30) REVERT: 8 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9451 (mmmm) REVERT: 8 119 LEU cc_start: 0.9437 (mt) cc_final: 0.9055 (mt) REVERT: 8 125 ILE cc_start: 0.9531 (mm) cc_final: 0.9280 (mm) REVERT: J 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.9307 (mm-30) REVERT: J 20 GLU cc_start: 0.9397 (tm-30) cc_final: 0.9060 (tm-30) REVERT: J 24 GLU cc_start: 0.9464 (tp30) cc_final: 0.9169 (tm-30) REVERT: 9 117 LYS cc_start: 0.9752 (mttm) cc_final: 0.9443 (mmmm) REVERT: 9 119 LEU cc_start: 0.9404 (mt) cc_final: 0.9041 (mt) REVERT: 9 120 GLU cc_start: 0.9395 (pm20) cc_final: 0.9066 (pm20) REVERT: 9 126 LEU cc_start: 0.8819 (mt) cc_final: 0.8593 (mt) REVERT: K 13 LYS cc_start: 0.9697 (mtpt) cc_final: 0.9384 (mtmm) REVERT: K 19 LEU cc_start: 0.9583 (mm) cc_final: 0.9305 (mm) REVERT: K 20 GLU cc_start: 0.9287 (tm-30) cc_final: 0.9022 (tm-30) REVERT: K 24 GLU cc_start: 0.9443 (tp30) cc_final: 0.9105 (tm-30) REVERT: AA 106 LYS cc_start: 0.9565 (ptpt) cc_final: 0.9341 (ptpp) REVERT: AA 110 GLU cc_start: 0.9625 (tt0) cc_final: 0.9255 (mt-10) REVERT: AA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9561 (mmmm) REVERT: AA 120 GLU cc_start: 0.9484 (pt0) cc_final: 0.9229 (pt0) REVERT: L 8 ASP cc_start: 0.9734 (m-30) cc_final: 0.9528 (m-30) REVERT: L 10 GLU cc_start: 0.9587 (tp30) cc_final: 0.9028 (mm-30) REVERT: L 24 GLU cc_start: 0.9532 (tp30) cc_final: 0.9009 (tm-30) REVERT: L 27 LYS cc_start: 0.9565 (tttt) cc_final: 0.9208 (ptmm) REVERT: BA 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9521 (mmmm) REVERT: BA 119 LEU cc_start: 0.9413 (mt) cc_final: 0.9125 (mt) REVERT: M 13 LYS cc_start: 0.9700 (mtpp) cc_final: 0.9403 (mtmm) REVERT: M 24 GLU cc_start: 0.9132 (tm-30) cc_final: 0.8840 (tm-30) REVERT: CA 113 LYS cc_start: 0.9719 (mttt) cc_final: 0.9369 (mtmm) REVERT: CA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9472 (mmmm) REVERT: CA 119 LEU cc_start: 0.9493 (mt) cc_final: 0.9130 (mt) REVERT: CA 120 GLU cc_start: 0.9367 (pm20) cc_final: 0.9093 (pm20) REVERT: N 13 LYS cc_start: 0.9642 (mtpp) cc_final: 0.9243 (mtmm) REVERT: N 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9192 (tm-30) REVERT: DA 113 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9423 (mtpp) REVERT: DA 117 LYS cc_start: 0.9735 (mttm) cc_final: 0.9355 (mmmm) REVERT: DA 119 LEU cc_start: 0.9625 (mt) cc_final: 0.9424 (mt) REVERT: DA 120 GLU cc_start: 0.9390 (pt0) cc_final: 0.9090 (pt0) REVERT: O 13 LYS cc_start: 0.9613 (mtpt) cc_final: 0.9257 (mtmm) REVERT: O 24 GLU cc_start: 0.9489 (tp30) cc_final: 0.9021 (tm-30) REVERT: O 26 LEU cc_start: 0.9472 (mm) cc_final: 0.9255 (mm) REVERT: EA 117 LYS cc_start: 0.9683 (mmtp) cc_final: 0.9446 (mmmm) REVERT: EA 119 LEU cc_start: 0.9527 (mt) cc_final: 0.9227 (mt) REVERT: P 13 LYS cc_start: 0.9613 (mtpp) cc_final: 0.9201 (mtmm) REVERT: P 19 LEU cc_start: 0.9623 (mm) cc_final: 0.9341 (mm) REVERT: P 24 GLU cc_start: 0.9526 (tp30) cc_final: 0.9183 (tm-30) REVERT: P 27 LYS cc_start: 0.9520 (tttt) cc_final: 0.9251 (ptmm) REVERT: FA 113 LYS cc_start: 0.9692 (mttt) cc_final: 0.9401 (mtmm) REVERT: FA 117 LYS cc_start: 0.9785 (mttm) cc_final: 0.9572 (mmmm) REVERT: FA 119 LEU cc_start: 0.9524 (mt) cc_final: 0.9201 (mt) REVERT: FA 120 GLU cc_start: 0.9462 (pm20) cc_final: 0.9193 (pm20) REVERT: FA 124 GLU cc_start: 0.9090 (pp20) cc_final: 0.8522 (pp20) REVERT: Q 20 GLU cc_start: 0.9365 (tm-30) cc_final: 0.9113 (tm-30) REVERT: Q 24 GLU cc_start: 0.9450 (tp30) cc_final: 0.9099 (tm-30) REVERT: GA 113 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9333 (mtmm) REVERT: GA 117 LYS cc_start: 0.9768 (mttm) cc_final: 0.9444 (mmmm) REVERT: GA 119 LEU cc_start: 0.9634 (mt) cc_final: 0.9316 (mt) REVERT: GA 120 GLU cc_start: 0.9418 (pt0) cc_final: 0.9156 (pt0) REVERT: HA 117 LYS cc_start: 0.9815 (mttm) cc_final: 0.9610 (mmmm) REVERT: S 13 LYS cc_start: 0.9672 (mtpt) cc_final: 0.9351 (mtmm) REVERT: S 20 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8988 (tm-30) REVERT: IA 117 LYS cc_start: 0.9812 (mttm) cc_final: 0.9527 (mmmm) REVERT: IA 119 LEU cc_start: 0.9544 (mt) cc_final: 0.9167 (mt) REVERT: T 6 LYS cc_start: 0.9636 (mtmt) cc_final: 0.8784 (mtmm) REVERT: T 10 GLU cc_start: 0.9548 (tp30) cc_final: 0.9032 (mm-30) REVERT: T 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9153 (tm-30) REVERT: T 24 GLU cc_start: 0.9604 (tp30) cc_final: 0.9255 (tp30) REVERT: T 26 LEU cc_start: 0.9524 (mm) cc_final: 0.9218 (mm) REVERT: JA 106 LYS cc_start: 0.9494 (ptpp) cc_final: 0.9263 (ptpp) REVERT: JA 117 LYS cc_start: 0.9766 (mmtp) cc_final: 0.9558 (mmmm) REVERT: JA 119 LEU cc_start: 0.9511 (mt) cc_final: 0.9203 (mt) REVERT: U 8 ASP cc_start: 0.9761 (m-30) cc_final: 0.9540 (m-30) REVERT: U 13 LYS cc_start: 0.9606 (mtpp) cc_final: 0.9276 (mtmm) REVERT: U 19 LEU cc_start: 0.9641 (mm) cc_final: 0.9257 (mm) REVERT: U 27 LYS cc_start: 0.9611 (tttt) cc_final: 0.9327 (ttpp) REVERT: KA 110 GLU cc_start: 0.9692 (mt-10) cc_final: 0.9473 (mt-10) REVERT: KA 113 LYS cc_start: 0.9684 (mttt) cc_final: 0.9312 (mtmm) REVERT: KA 117 LYS cc_start: 0.9698 (mmtp) cc_final: 0.9429 (mmmm) REVERT: KA 119 LEU cc_start: 0.9590 (mt) cc_final: 0.9361 (mt) REVERT: V 13 LYS cc_start: 0.9620 (mtpp) cc_final: 0.9219 (mtmm) REVERT: V 24 GLU cc_start: 0.9522 (tp30) cc_final: 0.9103 (tm-30) REVERT: V 27 LYS cc_start: 0.9534 (tttt) cc_final: 0.9284 (ptmm) REVERT: LA 113 LYS cc_start: 0.9599 (mttt) cc_final: 0.9358 (mtmm) REVERT: LA 117 LYS cc_start: 0.9657 (mttm) cc_final: 0.9332 (mmmm) REVERT: W 13 LYS cc_start: 0.9672 (mtpp) cc_final: 0.9398 (mtmm) REVERT: W 24 GLU cc_start: 0.9391 (tp30) cc_final: 0.8973 (tm-30) REVERT: W 27 LYS cc_start: 0.9578 (tttt) cc_final: 0.9327 (ptmm) REVERT: MA 113 LYS cc_start: 0.9623 (mttt) cc_final: 0.9361 (mtmm) REVERT: MA 117 LYS cc_start: 0.9784 (mttm) cc_final: 0.9450 (mmmm) REVERT: MA 119 LEU cc_start: 0.9548 (mt) cc_final: 0.9346 (mt) REVERT: MA 120 GLU cc_start: 0.9372 (pt0) cc_final: 0.9034 (pt0) REVERT: X 13 LYS cc_start: 0.9608 (mtpp) cc_final: 0.9259 (mtmm) REVERT: X 19 LEU cc_start: 0.9533 (mm) cc_final: 0.9260 (mm) REVERT: X 24 GLU cc_start: 0.9646 (tp30) cc_final: 0.9301 (tm-30) REVERT: X 27 LYS cc_start: 0.9500 (tttt) cc_final: 0.9213 (ptmm) REVERT: NA 106 LYS cc_start: 0.9489 (ptpp) cc_final: 0.9128 (ptpp) REVERT: NA 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9450 (mmmm) REVERT: NA 119 LEU cc_start: 0.9561 (mt) cc_final: 0.9218 (mt) REVERT: NA 120 GLU cc_start: 0.9358 (pt0) cc_final: 0.9008 (pt0) REVERT: Y 10 GLU cc_start: 0.9483 (mm-30) cc_final: 0.8358 (mm-30) REVERT: Y 13 LYS cc_start: 0.9702 (mtpp) cc_final: 0.9072 (mtmm) REVERT: Y 20 GLU cc_start: 0.9362 (tm-30) cc_final: 0.9080 (tm-30) REVERT: Y 24 GLU cc_start: 0.9517 (tp30) cc_final: 0.9054 (tm-30) REVERT: OA 119 LEU cc_start: 0.9436 (mt) cc_final: 0.9229 (mt) REVERT: Z 13 LYS cc_start: 0.9624 (mtpt) cc_final: 0.9291 (mtmm) REVERT: Z 19 LEU cc_start: 0.9667 (mm) cc_final: 0.9404 (mm) REVERT: PA 106 LYS cc_start: 0.9646 (ptpt) cc_final: 0.9369 (ptpp) REVERT: PA 110 GLU cc_start: 0.9608 (tt0) cc_final: 0.9301 (mt-10) REVERT: PA 113 LYS cc_start: 0.9744 (mttt) cc_final: 0.9397 (mtmm) REVERT: PA 117 LYS cc_start: 0.9698 (mmtp) cc_final: 0.9447 (mmmm) REVERT: PA 119 LEU cc_start: 0.9549 (mt) cc_final: 0.9281 (mt) REVERT: a 19 LEU cc_start: 0.9618 (mm) cc_final: 0.9409 (mm) REVERT: a 24 GLU cc_start: 0.9289 (tp30) cc_final: 0.9007 (tm-30) REVERT: QA 110 GLU cc_start: 0.9676 (mt-10) cc_final: 0.9237 (mt-10) REVERT: QA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9459 (mmmm) REVERT: QA 119 LEU cc_start: 0.9474 (mt) cc_final: 0.9142 (mt) REVERT: QA 120 GLU cc_start: 0.9459 (pm20) cc_final: 0.9174 (pm20) REVERT: b 6 LYS cc_start: 0.9646 (mttt) cc_final: 0.9015 (mtmm) REVERT: b 10 GLU cc_start: 0.9495 (tp30) cc_final: 0.8813 (mm-30) REVERT: b 13 LYS cc_start: 0.9705 (mtpp) cc_final: 0.9296 (mtmm) REVERT: b 20 GLU cc_start: 0.9399 (tm-30) cc_final: 0.9044 (tm-30) REVERT: b 24 GLU cc_start: 0.9478 (tp30) cc_final: 0.9184 (tm-30) REVERT: RA 106 LYS cc_start: 0.9483 (ptpp) cc_final: 0.9190 (ptpp) REVERT: RA 117 LYS cc_start: 0.9749 (mmmm) cc_final: 0.9492 (mmmm) REVERT: RA 119 LEU cc_start: 0.9433 (mt) cc_final: 0.9124 (mt) REVERT: c 19 LEU cc_start: 0.9613 (mm) cc_final: 0.9291 (mm) REVERT: c 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.9101 (tm-30) REVERT: c 24 GLU cc_start: 0.9269 (tm-30) cc_final: 0.8920 (tm-30) REVERT: SA 117 LYS cc_start: 0.9818 (mttm) cc_final: 0.9416 (mmmm) REVERT: SA 120 GLU cc_start: 0.9490 (pt0) cc_final: 0.9220 (pp20) REVERT: d 8 ASP cc_start: 0.9726 (m-30) cc_final: 0.9445 (m-30) REVERT: d 24 GLU cc_start: 0.9515 (tp30) cc_final: 0.9016 (tm-30) REVERT: TA 106 LYS cc_start: 0.9419 (ptpp) cc_final: 0.9119 (ptpp) REVERT: TA 117 LYS cc_start: 0.9743 (mttm) cc_final: 0.9397 (mmmm) REVERT: TA 120 GLU cc_start: 0.9357 (pm20) cc_final: 0.9094 (pm20) REVERT: e 10 GLU cc_start: 0.9520 (mm-30) cc_final: 0.9256 (mm-30) REVERT: e 19 LEU cc_start: 0.9621 (mm) cc_final: 0.9226 (mm) REVERT: e 24 GLU cc_start: 0.9289 (tm-30) cc_final: 0.8784 (tm-30) REVERT: UA 110 GLU cc_start: 0.9685 (tt0) cc_final: 0.9121 (tp30) REVERT: UA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9505 (mmmm) REVERT: UA 119 LEU cc_start: 0.9322 (mt) cc_final: 0.8974 (mt) REVERT: UA 120 GLU cc_start: 0.9318 (pm20) cc_final: 0.9031 (pm20) REVERT: VA 106 LYS cc_start: 0.9480 (ptpp) cc_final: 0.9239 (ptpp) REVERT: VA 113 LYS cc_start: 0.9634 (mttt) cc_final: 0.9317 (mtmm) REVERT: VA 117 LYS cc_start: 0.9751 (mmtp) cc_final: 0.9332 (mmmm) REVERT: VA 119 LEU cc_start: 0.9643 (mt) cc_final: 0.9379 (mt) REVERT: VA 120 GLU cc_start: 0.9627 (mt-10) cc_final: 0.9315 (mt-10) REVERT: VA 127 LYS cc_start: 0.8884 (ptpp) cc_final: 0.8564 (pttm) REVERT: g 6 LYS cc_start: 0.9561 (mttt) cc_final: 0.9086 (mtmm) REVERT: g 8 ASP cc_start: 0.9658 (m-30) cc_final: 0.9412 (m-30) REVERT: g 10 GLU cc_start: 0.9467 (tp30) cc_final: 0.8911 (mm-30) REVERT: g 24 GLU cc_start: 0.9330 (tp30) cc_final: 0.9020 (tm-30) REVERT: WA 106 LYS cc_start: 0.9476 (ptpp) cc_final: 0.9227 (ptpp) REVERT: WA 113 LYS cc_start: 0.9620 (mtpp) cc_final: 0.9418 (mtpp) REVERT: WA 117 LYS cc_start: 0.9698 (mttm) cc_final: 0.9296 (mmmm) REVERT: WA 119 LEU cc_start: 0.9510 (mt) cc_final: 0.9249 (mt) REVERT: WA 120 GLU cc_start: 0.9414 (pt0) cc_final: 0.8951 (pt0) REVERT: h 6 LYS cc_start: 0.9299 (mtmt) cc_final: 0.9016 (mtmm) REVERT: h 13 LYS cc_start: 0.9707 (mtpp) cc_final: 0.9423 (mtmm) REVERT: h 24 GLU cc_start: 0.9655 (tp30) cc_final: 0.9282 (tm-30) REVERT: XA 110 GLU cc_start: 0.9647 (tt0) cc_final: 0.9290 (mt-10) REVERT: XA 119 LEU cc_start: 0.9428 (mt) cc_final: 0.9086 (mt) REVERT: i 24 GLU cc_start: 0.9448 (tp30) cc_final: 0.9018 (tm-30) REVERT: YA 119 LEU cc_start: 0.9651 (mt) cc_final: 0.9387 (mt) REVERT: j 17 LYS cc_start: 0.9703 (mmmm) cc_final: 0.9454 (mmmm) REVERT: j 20 GLU cc_start: 0.9398 (tm-30) cc_final: 0.9063 (tm-30) REVERT: j 24 GLU cc_start: 0.9542 (tp30) cc_final: 0.9183 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9479 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9635 (mt) cc_final: 0.9300 (mt) REVERT: k 10 GLU cc_start: 0.9551 (tp30) cc_final: 0.9099 (mm-30) REVERT: k 13 LYS cc_start: 0.9758 (mtpt) cc_final: 0.9393 (mtmm) REVERT: k 24 GLU cc_start: 0.9620 (tp30) cc_final: 0.9276 (tm-30) REVERT: aA 110 GLU cc_start: 0.9664 (tt0) cc_final: 0.9183 (tp30) REVERT: aA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9585 (mmmm) REVERT: aA 119 LEU cc_start: 0.9277 (mt) cc_final: 0.8920 (mt) REVERT: aA 120 GLU cc_start: 0.9490 (pm20) cc_final: 0.9209 (pm20) REVERT: aA 126 LEU cc_start: 0.8855 (mt) cc_final: 0.8557 (mt) REVERT: l 13 LYS cc_start: 0.9671 (mtpp) cc_final: 0.9057 (mtmm) REVERT: l 15 TYR cc_start: 0.9424 (t80) cc_final: 0.9222 (t80) REVERT: l 20 GLU cc_start: 0.9005 (tm-30) cc_final: 0.8712 (tm-30) REVERT: bA 117 LYS cc_start: 0.9754 (mmtp) cc_final: 0.9339 (mmmm) REVERT: bA 119 LEU cc_start: 0.9448 (mt) cc_final: 0.9197 (mt) REVERT: m 6 LYS cc_start: 0.9413 (mtmt) cc_final: 0.8703 (mtmm) REVERT: m 10 GLU cc_start: 0.9508 (tp30) cc_final: 0.8911 (mm-30) REVERT: m 13 LYS cc_start: 0.9728 (mtpt) cc_final: 0.9466 (mtpp) REVERT: cA 117 LYS cc_start: 0.9759 (mttm) cc_final: 0.9498 (mmmm) REVERT: cA 119 LEU cc_start: 0.9471 (mt) cc_final: 0.9183 (mt) REVERT: n 24 GLU cc_start: 0.9426 (tm-30) cc_final: 0.9006 (tm-30) REVERT: dA 110 GLU cc_start: 0.9674 (mt-10) cc_final: 0.9289 (mt-10) REVERT: dA 117 LYS cc_start: 0.9750 (mmtp) cc_final: 0.9332 (mmmm) REVERT: dA 119 LEU cc_start: 0.9642 (mt) cc_final: 0.9405 (mt) REVERT: o 24 GLU cc_start: 0.9511 (tp30) cc_final: 0.9105 (tm-30) REVERT: o 27 LYS cc_start: 0.9411 (tttt) cc_final: 0.9143 (ptmm) REVERT: eA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9426 (mmmm) REVERT: eA 119 LEU cc_start: 0.9459 (mt) cc_final: 0.9151 (mt) REVERT: eA 120 GLU cc_start: 0.9422 (pt0) cc_final: 0.9071 (pt0) REVERT: p 13 LYS cc_start: 0.9677 (mtpp) cc_final: 0.9341 (mtmm) REVERT: p 24 GLU cc_start: 0.9605 (tp30) cc_final: 0.9379 (tm-30) REVERT: fA 113 LYS cc_start: 0.9605 (mttt) cc_final: 0.9318 (mtmm) REVERT: fA 117 LYS cc_start: 0.9824 (mttm) cc_final: 0.9593 (mmmm) REVERT: fA 120 GLU cc_start: 0.9459 (pm20) cc_final: 0.9196 (pm20) REVERT: fA 124 GLU cc_start: 0.9197 (pp20) cc_final: 0.8982 (pp20) REVERT: q 8 ASP cc_start: 0.9776 (m-30) cc_final: 0.9481 (m-30) REVERT: q 20 GLU cc_start: 0.9351 (tm-30) cc_final: 0.9054 (tm-30) REVERT: q 24 GLU cc_start: 0.9475 (tp30) cc_final: 0.9032 (tm-30) REVERT: q 27 LYS cc_start: 0.9403 (tttt) cc_final: 0.9181 (ptmm) REVERT: gA 117 LYS cc_start: 0.9764 (mmmm) cc_final: 0.9532 (mmmm) REVERT: gA 119 LEU cc_start: 0.9351 (mt) cc_final: 0.9026 (mt) REVERT: gA 120 GLU cc_start: 0.9426 (pm20) cc_final: 0.9200 (pm20) REVERT: r 24 GLU cc_start: 0.9666 (tp30) cc_final: 0.9270 (tm-30) REVERT: hA 110 GLU cc_start: 0.9477 (mt-10) cc_final: 0.9149 (mt-10) REVERT: hA 113 LYS cc_start: 0.9705 (mttt) cc_final: 0.9361 (mtmm) REVERT: hA 117 LYS cc_start: 0.9702 (mmtp) cc_final: 0.9443 (mmmm) REVERT: s 20 GLU cc_start: 0.9205 (tm-30) cc_final: 0.8966 (tm-30) REVERT: s 24 GLU cc_start: 0.9562 (tp30) cc_final: 0.9236 (tp30) REVERT: iA 117 LYS cc_start: 0.9727 (mttm) cc_final: 0.9387 (mmmm) REVERT: iA 119 LEU cc_start: 0.9378 (mt) cc_final: 0.9148 (mt) REVERT: t 13 LYS cc_start: 0.9753 (mtpt) cc_final: 0.9127 (mtmm) REVERT: t 20 GLU cc_start: 0.9309 (tm-30) cc_final: 0.8993 (tm-30) REVERT: t 24 GLU cc_start: 0.9457 (tp30) cc_final: 0.8879 (tm-30) REVERT: jA 106 LYS cc_start: 0.9505 (ptpp) cc_final: 0.9204 (ptpp) REVERT: jA 117 LYS cc_start: 0.9788 (mttm) cc_final: 0.9485 (mmmm) REVERT: jA 119 LEU cc_start: 0.9463 (mt) cc_final: 0.9092 (mt) REVERT: jA 120 GLU cc_start: 0.9407 (pm20) cc_final: 0.9140 (pm20) REVERT: u 10 GLU cc_start: 0.9551 (mm-30) cc_final: 0.9336 (mm-30) REVERT: u 13 LYS cc_start: 0.9630 (mtpp) cc_final: 0.9306 (mtmm) REVERT: kA 117 LYS cc_start: 0.9631 (mmmm) cc_final: 0.9282 (mmmm) REVERT: v 10 GLU cc_start: 0.9581 (tp30) cc_final: 0.8988 (mm-30) REVERT: v 24 GLU cc_start: 0.9498 (tp30) cc_final: 0.9124 (tm-30) REVERT: lA 106 LYS cc_start: 0.9542 (ptpp) cc_final: 0.9321 (ptpp) REVERT: lA 113 LYS cc_start: 0.9675 (mttt) cc_final: 0.9429 (mtpp) REVERT: lA 117 LYS cc_start: 0.9820 (mttm) cc_final: 0.9332 (mmmm) REVERT: lA 120 GLU cc_start: 0.9415 (pt0) cc_final: 0.9081 (pp20) REVERT: w 10 GLU cc_start: 0.9565 (mm-30) cc_final: 0.9267 (mm-30) REVERT: mA 117 LYS cc_start: 0.9755 (mttm) cc_final: 0.9449 (mmmm) REVERT: x 13 LYS cc_start: 0.9590 (mtpp) cc_final: 0.9249 (mtmm) REVERT: x 24 GLU cc_start: 0.9611 (tp30) cc_final: 0.9342 (tm-30) REVERT: nA 106 LYS cc_start: 0.9633 (ptpt) cc_final: 0.9282 (ptpp) REVERT: nA 110 GLU cc_start: 0.9669 (tt0) cc_final: 0.9264 (mt-10) REVERT: nA 113 LYS cc_start: 0.9656 (mttt) cc_final: 0.9372 (mtmm) REVERT: nA 117 LYS cc_start: 0.9761 (mmtp) cc_final: 0.9457 (mmmm) REVERT: nA 119 LEU cc_start: 0.9606 (mt) cc_final: 0.9361 (mt) REVERT: y 24 GLU cc_start: 0.9523 (tp30) cc_final: 0.9200 (tm-30) REVERT: oA 113 LYS cc_start: 0.9784 (mttt) cc_final: 0.9544 (mtpp) REVERT: oA 125 ILE cc_start: 0.9278 (mm) cc_final: 0.9024 (pt) REVERT: z 13 LYS cc_start: 0.9683 (mtpt) cc_final: 0.9445 (mtmm) REVERT: z 24 GLU cc_start: 0.9708 (tp30) cc_final: 0.9213 (tm-30) REVERT: pA 110 GLU cc_start: 0.9659 (tt0) cc_final: 0.9338 (mt-10) REVERT: pA 117 LYS cc_start: 0.9773 (mttm) cc_final: 0.9444 (mmmm) REVERT: pA 119 LEU cc_start: 0.9438 (mt) cc_final: 0.9117 (mt) REVERT: pA 120 GLU cc_start: 0.9447 (pm20) cc_final: 0.9212 (pm20) outliers start: 0 outliers final: 0 residues processed: 1435 average time/residue: 0.3872 time to fit residues: 822.9987 Evaluate side-chains 1170 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1170 time to evaluate : 2.783 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.50 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 182 optimal weight: 0.9980 chunk 192 optimal weight: 4.9990 chunk 175 optimal weight: 5.9990 chunk 186 optimal weight: 0.9990 chunk 112 optimal weight: 0.9980 chunk 81 optimal weight: 0.8980 chunk 146 optimal weight: 5.9990 chunk 57 optimal weight: 0.9990 chunk 168 optimal weight: 8.9990 chunk 176 optimal weight: 10.0000 chunk 122 optimal weight: 6.9990 overall best weight: 0.9784 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: LA 101 GLN gA 101 GLN z 22 HIS Total number of N/Q/H flips: 3 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8655 moved from start: 0.5727 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.003 0.053 23504 Z= 0.221 Angle : 0.728 8.361 31512 Z= 0.412 Chirality : 0.039 0.162 3848 Planarity : 0.002 0.020 3952 Dihedral : 4.805 52.534 3120 Min Nonbonded Distance : 2.236 Molprobity Statistics. All-atom Clashscore : 12.17 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 0.37 % Favored : 99.63 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.36 (0.14), residues: 2808 helix: 2.22 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.009 0.001 HIS z 22 TYR 0.048 0.002 TYR n 15 *********************** REFINEMENT MACRO_CYCLE 9 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1470 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1470 time to evaluate : 2.575 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: A 10 GLU cc_start: 0.9396 (mm-30) cc_final: 0.8487 (mm-30) REVERT: A 13 LYS cc_start: 0.9756 (mtpp) cc_final: 0.9498 (mtmm) REVERT: A 24 GLU cc_start: 0.9347 (tm-30) cc_final: 0.8959 (tm-30) REVERT: 0 113 LYS cc_start: 0.9680 (mttt) cc_final: 0.9459 (mtpp) REVERT: 0 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9402 (mmmm) REVERT: 0 119 LEU cc_start: 0.9494 (mt) cc_final: 0.9185 (mt) REVERT: 0 120 GLU cc_start: 0.9455 (pt0) cc_final: 0.9095 (pt0) REVERT: B 10 GLU cc_start: 0.9524 (tp30) cc_final: 0.8897 (mm-30) REVERT: B 20 GLU cc_start: 0.9389 (tm-30) cc_final: 0.9131 (tm-30) REVERT: B 24 GLU cc_start: 0.9410 (tp30) cc_final: 0.9022 (tm-30) REVERT: 1 113 LYS cc_start: 0.9765 (mtpp) cc_final: 0.9526 (mtpp) REVERT: 1 117 LYS cc_start: 0.9725 (mmtp) cc_final: 0.9407 (mmmm) REVERT: 1 119 LEU cc_start: 0.9427 (mt) cc_final: 0.9155 (mt) REVERT: C 10 GLU cc_start: 0.9545 (tp30) cc_final: 0.8726 (mm-30) REVERT: C 13 LYS cc_start: 0.9687 (mtpt) cc_final: 0.9405 (mtmm) REVERT: C 19 LEU cc_start: 0.9616 (mm) cc_final: 0.9271 (mm) REVERT: C 24 GLU cc_start: 0.9507 (tp30) cc_final: 0.9254 (tm-30) REVERT: 2 106 LYS cc_start: 0.9593 (ptpt) cc_final: 0.9353 (ptpp) REVERT: 2 110 GLU cc_start: 0.9598 (tt0) cc_final: 0.9358 (mt-10) REVERT: 2 113 LYS cc_start: 0.9723 (mttt) cc_final: 0.9395 (mtmm) REVERT: 2 117 LYS cc_start: 0.9819 (mmtp) cc_final: 0.9507 (mmmm) REVERT: 2 119 LEU cc_start: 0.9343 (mt) cc_final: 0.9095 (mt) REVERT: 2 127 LYS cc_start: 0.8778 (pttm) cc_final: 0.8575 (ptpp) REVERT: D 13 LYS cc_start: 0.9665 (mtpt) cc_final: 0.9271 (mtmm) REVERT: D 24 GLU cc_start: 0.9450 (tp30) cc_final: 0.9175 (tm-30) REVERT: D 27 LYS cc_start: 0.9440 (tttt) cc_final: 0.9210 (ptmm) REVERT: 3 113 LYS cc_start: 0.9688 (mtpt) cc_final: 0.9482 (mtpp) REVERT: 3 117 LYS cc_start: 0.9655 (mmtp) cc_final: 0.9374 (mmmm) REVERT: 3 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9119 (mt) REVERT: 3 120 GLU cc_start: 0.9470 (pm20) cc_final: 0.9259 (pm20) REVERT: E 10 GLU cc_start: 0.9554 (tp30) cc_final: 0.8821 (mm-30) REVERT: E 13 LYS cc_start: 0.9741 (mtpp) cc_final: 0.9308 (mtmm) REVERT: E 24 GLU cc_start: 0.9469 (tp30) cc_final: 0.9045 (tm-30) REVERT: E 27 LYS cc_start: 0.9390 (tttt) cc_final: 0.9163 (ptmm) REVERT: 4 110 GLU cc_start: 0.9694 (tt0) cc_final: 0.9200 (mt-10) REVERT: 4 113 LYS cc_start: 0.9701 (mttt) cc_final: 0.9385 (mtmm) REVERT: 4 117 LYS cc_start: 0.9713 (mmtp) cc_final: 0.9469 (mmmm) REVERT: 4 119 LEU cc_start: 0.9631 (mt) cc_final: 0.9389 (mt) REVERT: 4 124 GLU cc_start: 0.9196 (pp20) cc_final: 0.8775 (pp20) REVERT: F 13 LYS cc_start: 0.9697 (mtpp) cc_final: 0.9192 (mtmm) REVERT: F 19 LEU cc_start: 0.9470 (mm) cc_final: 0.9237 (mm) REVERT: F 24 GLU cc_start: 0.9350 (tm-30) cc_final: 0.8964 (tm-30) REVERT: F 27 LYS cc_start: 0.9410 (tttt) cc_final: 0.9071 (ttpp) REVERT: 5 113 LYS cc_start: 0.9700 (mttt) cc_final: 0.9406 (mtmm) REVERT: 5 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9571 (mmmm) REVERT: 5 119 LEU cc_start: 0.9514 (mt) cc_final: 0.9127 (mt) REVERT: 5 124 GLU cc_start: 0.8766 (pp20) cc_final: 0.8445 (pp20) REVERT: 5 125 ILE cc_start: 0.9407 (mm) cc_final: 0.9132 (mm) REVERT: G 8 ASP cc_start: 0.9700 (m-30) cc_final: 0.9474 (m-30) REVERT: G 20 GLU cc_start: 0.9309 (tm-30) cc_final: 0.9094 (tm-30) REVERT: G 24 GLU cc_start: 0.9322 (tp30) cc_final: 0.8819 (tm-30) REVERT: 6 117 LYS cc_start: 0.9776 (mmtp) cc_final: 0.9517 (mmmm) REVERT: 6 119 LEU cc_start: 0.9413 (mt) cc_final: 0.9182 (mt) REVERT: H 20 GLU cc_start: 0.9299 (tm-30) cc_final: 0.9068 (tm-30) REVERT: H 24 GLU cc_start: 0.9537 (tp30) cc_final: 0.9190 (tm-30) REVERT: 7 117 LYS cc_start: 0.9718 (mmtp) cc_final: 0.9418 (mmmm) REVERT: 7 119 LEU cc_start: 0.9436 (mt) cc_final: 0.9110 (mt) REVERT: 7 120 GLU cc_start: 0.9415 (pt0) cc_final: 0.9194 (pt0) REVERT: I 10 GLU cc_start: 0.9444 (tp30) cc_final: 0.8946 (mm-30) REVERT: I 20 GLU cc_start: 0.9386 (tm-30) cc_final: 0.9005 (tm-30) REVERT: I 24 GLU cc_start: 0.9391 (tp30) cc_final: 0.8941 (tm-30) REVERT: 8 117 LYS cc_start: 0.9769 (mttm) cc_final: 0.9437 (mmmm) REVERT: 8 119 LEU cc_start: 0.9383 (mt) cc_final: 0.8956 (mt) REVERT: 8 120 GLU cc_start: 0.9514 (pm20) cc_final: 0.9200 (pm20) REVERT: J 6 LYS cc_start: 0.9733 (mtpp) cc_final: 0.9262 (mtmm) REVERT: J 10 GLU cc_start: 0.9537 (tp30) cc_final: 0.9277 (mm-30) REVERT: J 20 GLU cc_start: 0.9391 (tm-30) cc_final: 0.9049 (tm-30) REVERT: J 24 GLU cc_start: 0.9406 (tp30) cc_final: 0.9127 (tm-30) REVERT: 9 101 GLN cc_start: 0.8944 (mp10) cc_final: 0.8681 (tm-30) REVERT: 9 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9420 (mmmm) REVERT: 9 119 LEU cc_start: 0.9344 (mt) cc_final: 0.8927 (mt) REVERT: 9 120 GLU cc_start: 0.9361 (pm20) cc_final: 0.9024 (pm20) REVERT: 9 126 LEU cc_start: 0.8749 (mt) cc_final: 0.8511 (mt) REVERT: K 13 LYS cc_start: 0.9682 (mtpt) cc_final: 0.9366 (mtmm) REVERT: K 19 LEU cc_start: 0.9575 (mm) cc_final: 0.9329 (mm) REVERT: K 20 GLU cc_start: 0.9247 (tm-30) cc_final: 0.9026 (tm-30) REVERT: K 24 GLU cc_start: 0.9375 (tp30) cc_final: 0.9045 (tm-30) REVERT: AA 106 LYS cc_start: 0.9571 (ptpt) cc_final: 0.9292 (ptpp) REVERT: AA 110 GLU cc_start: 0.9619 (tt0) cc_final: 0.9264 (mt-10) REVERT: AA 117 LYS cc_start: 0.9811 (mttm) cc_final: 0.9534 (mmmm) REVERT: AA 120 GLU cc_start: 0.9474 (pt0) cc_final: 0.9230 (pt0) REVERT: L 8 ASP cc_start: 0.9729 (m-30) cc_final: 0.9506 (m-30) REVERT: L 10 GLU cc_start: 0.9578 (tp30) cc_final: 0.8997 (mm-30) REVERT: L 24 GLU cc_start: 0.9529 (tp30) cc_final: 0.9023 (tm-30) REVERT: L 27 LYS cc_start: 0.9575 (tttt) cc_final: 0.9268 (ptmm) REVERT: BA 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9540 (mmmm) REVERT: BA 119 LEU cc_start: 0.9340 (mt) cc_final: 0.9011 (mt) REVERT: BA 120 GLU cc_start: 0.9404 (pm20) cc_final: 0.9143 (pm20) REVERT: M 13 LYS cc_start: 0.9715 (mtpp) cc_final: 0.9435 (mtmm) REVERT: M 24 GLU cc_start: 0.9184 (tm-30) cc_final: 0.8831 (tm-30) REVERT: CA 113 LYS cc_start: 0.9703 (mttt) cc_final: 0.9322 (mtmm) REVERT: CA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9472 (mmmm) REVERT: CA 119 LEU cc_start: 0.9383 (mt) cc_final: 0.9128 (mt) REVERT: CA 120 GLU cc_start: 0.9324 (pm20) cc_final: 0.8968 (pm20) REVERT: N 13 LYS cc_start: 0.9615 (mtpp) cc_final: 0.9190 (mtmm) REVERT: N 15 TYR cc_start: 0.9026 (t80) cc_final: 0.8790 (t80) REVERT: N 19 LEU cc_start: 0.9571 (mm) cc_final: 0.9175 (mm) REVERT: N 24 GLU cc_start: 0.9503 (tp30) cc_final: 0.9210 (tm-30) REVERT: DA 106 LYS cc_start: 0.9530 (ptmm) cc_final: 0.9179 (ptpp) REVERT: DA 110 GLU cc_start: 0.9676 (tt0) cc_final: 0.9466 (tt0) REVERT: DA 113 LYS cc_start: 0.9663 (mtpp) cc_final: 0.9103 (mtmm) REVERT: DA 117 LYS cc_start: 0.9706 (mttm) cc_final: 0.9331 (mmmm) REVERT: DA 119 LEU cc_start: 0.9608 (mt) cc_final: 0.9399 (mt) REVERT: DA 120 GLU cc_start: 0.9305 (pt0) cc_final: 0.8964 (pt0) REVERT: O 13 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9233 (mtmm) REVERT: O 24 GLU cc_start: 0.9457 (tp30) cc_final: 0.8998 (tm-30) REVERT: O 26 LEU cc_start: 0.9435 (mm) cc_final: 0.9201 (mm) REVERT: EA 113 LYS cc_start: 0.9727 (mtpt) cc_final: 0.9358 (mtmm) REVERT: EA 117 LYS cc_start: 0.9663 (mmtp) cc_final: 0.9456 (mmmm) REVERT: EA 119 LEU cc_start: 0.9487 (mt) cc_final: 0.9175 (mt) REVERT: P 6 LYS cc_start: 0.9684 (mttm) cc_final: 0.9398 (mtmt) REVERT: P 13 LYS cc_start: 0.9606 (mtpp) cc_final: 0.9183 (mtmm) REVERT: P 24 GLU cc_start: 0.9461 (tp30) cc_final: 0.9178 (tm-30) REVERT: P 27 LYS cc_start: 0.9558 (tttt) cc_final: 0.9335 (ptmm) REVERT: FA 113 LYS cc_start: 0.9683 (mttt) cc_final: 0.9395 (mtmm) REVERT: FA 117 LYS cc_start: 0.9789 (mttm) cc_final: 0.9576 (mmmm) REVERT: FA 119 LEU cc_start: 0.9468 (mt) cc_final: 0.9175 (mt) REVERT: Q 10 GLU cc_start: 0.9376 (tp30) cc_final: 0.8956 (mm-30) REVERT: Q 20 GLU cc_start: 0.9345 (tm-30) cc_final: 0.9085 (tm-30) REVERT: Q 24 GLU cc_start: 0.9392 (tp30) cc_final: 0.9078 (tm-30) REVERT: Q 27 LYS cc_start: 0.9273 (ttpp) cc_final: 0.9042 (ttpt) REVERT: GA 113 LYS cc_start: 0.9674 (mtpt) cc_final: 0.9344 (mtmm) REVERT: GA 117 LYS cc_start: 0.9749 (mttm) cc_final: 0.9398 (mmmm) REVERT: GA 119 LEU cc_start: 0.9577 (mt) cc_final: 0.9255 (mt) REVERT: GA 120 GLU cc_start: 0.9430 (pt0) cc_final: 0.9096 (pt0) REVERT: HA 117 LYS cc_start: 0.9820 (mttm) cc_final: 0.9612 (mmmm) REVERT: S 13 LYS cc_start: 0.9651 (mtpt) cc_final: 0.9361 (mtmm) REVERT: IA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9464 (mmmm) REVERT: IA 119 LEU cc_start: 0.9448 (mt) cc_final: 0.9081 (mt) REVERT: IA 126 LEU cc_start: 0.8777 (mt) cc_final: 0.8575 (mt) REVERT: T 6 LYS cc_start: 0.9638 (mtmt) cc_final: 0.8803 (mtmm) REVERT: T 10 GLU cc_start: 0.9523 (tp30) cc_final: 0.8991 (mm-30) REVERT: T 20 GLU cc_start: 0.9339 (tm-30) cc_final: 0.9123 (tm-30) REVERT: T 24 GLU cc_start: 0.9574 (tp30) cc_final: 0.9297 (tm-30) REVERT: T 26 LEU cc_start: 0.9509 (mm) cc_final: 0.9226 (mm) REVERT: JA 119 LEU cc_start: 0.9394 (mt) cc_final: 0.9139 (mt) REVERT: JA 126 LEU cc_start: 0.8659 (mt) cc_final: 0.8431 (mt) REVERT: U 8 ASP cc_start: 0.9739 (m-30) cc_final: 0.9504 (m-30) REVERT: U 13 LYS cc_start: 0.9599 (mtpp) cc_final: 0.9270 (mtmm) REVERT: U 19 LEU cc_start: 0.9598 (mm) cc_final: 0.9266 (mm) REVERT: U 24 GLU cc_start: 0.9623 (tp30) cc_final: 0.9302 (tm-30) REVERT: U 27 LYS cc_start: 0.9573 (tttt) cc_final: 0.9353 (ttpp) REVERT: KA 110 GLU cc_start: 0.9693 (mt-10) cc_final: 0.9469 (mt-10) REVERT: KA 113 LYS cc_start: 0.9686 (mttt) cc_final: 0.9373 (mtmm) REVERT: KA 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9432 (mmmm) REVERT: KA 119 LEU cc_start: 0.9578 (mt) cc_final: 0.9286 (mt) REVERT: V 13 LYS cc_start: 0.9614 (mtpp) cc_final: 0.9180 (mtmm) REVERT: V 24 GLU cc_start: 0.9456 (tp30) cc_final: 0.9082 (tm-30) REVERT: V 27 LYS cc_start: 0.9492 (tttt) cc_final: 0.9180 (ptmm) REVERT: LA 113 LYS cc_start: 0.9629 (mttt) cc_final: 0.9389 (mtmm) REVERT: LA 117 LYS cc_start: 0.9658 (mttm) cc_final: 0.9453 (mmmm) REVERT: LA 119 LEU cc_start: 0.9505 (mt) cc_final: 0.9215 (mt) REVERT: W 10 GLU cc_start: 0.9545 (tp30) cc_final: 0.8947 (mm-30) REVERT: W 24 GLU cc_start: 0.9337 (tp30) cc_final: 0.8876 (tm-30) REVERT: W 27 LYS cc_start: 0.9570 (tttt) cc_final: 0.9350 (ptmm) REVERT: MA 113 LYS cc_start: 0.9642 (mttt) cc_final: 0.9396 (mtmm) REVERT: MA 117 LYS cc_start: 0.9799 (mttm) cc_final: 0.9332 (mmmm) REVERT: MA 119 LEU cc_start: 0.9485 (mt) cc_final: 0.9271 (mt) REVERT: MA 120 GLU cc_start: 0.9396 (pt0) cc_final: 0.8974 (pp20) REVERT: X 13 LYS cc_start: 0.9649 (mtpp) cc_final: 0.9314 (mtmm) REVERT: X 24 GLU cc_start: 0.9618 (tp30) cc_final: 0.9269 (tm-30) REVERT: NA 117 LYS cc_start: 0.9775 (mttm) cc_final: 0.9301 (mmmm) REVERT: NA 119 LEU cc_start: 0.9464 (mt) cc_final: 0.9112 (mt) REVERT: NA 120 GLU cc_start: 0.9373 (pt0) cc_final: 0.8982 (pp20) REVERT: NA 124 GLU cc_start: 0.9339 (pm20) cc_final: 0.9129 (pm20) REVERT: Y 10 GLU cc_start: 0.9461 (mm-30) cc_final: 0.8311 (mm-30) REVERT: Y 13 LYS cc_start: 0.9689 (mtpp) cc_final: 0.9106 (mtmm) REVERT: Y 20 GLU cc_start: 0.9372 (tm-30) cc_final: 0.9105 (tm-30) REVERT: Y 24 GLU cc_start: 0.9514 (tp30) cc_final: 0.9091 (tm-30) REVERT: OA 119 LEU cc_start: 0.9451 (mt) cc_final: 0.9238 (mt) REVERT: Z 13 LYS cc_start: 0.9621 (mtpt) cc_final: 0.9283 (mtmm) REVERT: Z 19 LEU cc_start: 0.9620 (mm) cc_final: 0.9411 (mm) REVERT: Z 24 GLU cc_start: 0.9529 (tp30) cc_final: 0.9213 (tm-30) REVERT: PA 106 LYS cc_start: 0.9632 (ptpt) cc_final: 0.9411 (ptpp) REVERT: PA 111 ILE cc_start: 0.9631 (pt) cc_final: 0.9424 (pt) REVERT: PA 113 LYS cc_start: 0.9740 (mttt) cc_final: 0.9376 (mtmm) REVERT: PA 117 LYS cc_start: 0.9697 (mmtp) cc_final: 0.9428 (mmmm) REVERT: PA 119 LEU cc_start: 0.9558 (mt) cc_final: 0.9280 (mt) REVERT: a 19 LEU cc_start: 0.9610 (mm) cc_final: 0.9395 (mm) REVERT: a 24 GLU cc_start: 0.9281 (tp30) cc_final: 0.9015 (tm-30) REVERT: QA 117 LYS cc_start: 0.9742 (mttm) cc_final: 0.9435 (mmmm) REVERT: QA 119 LEU cc_start: 0.9411 (mt) cc_final: 0.9061 (mt) REVERT: QA 120 GLU cc_start: 0.9379 (pm20) cc_final: 0.9082 (pm20) REVERT: b 6 LYS cc_start: 0.9646 (mttt) cc_final: 0.9405 (mtmm) REVERT: b 13 LYS cc_start: 0.9688 (mtpp) cc_final: 0.9459 (mtpp) REVERT: b 20 GLU cc_start: 0.9368 (tm-30) cc_final: 0.9044 (tm-30) REVERT: b 24 GLU cc_start: 0.9420 (tp30) cc_final: 0.9082 (tm-30) REVERT: RA 106 LYS cc_start: 0.9488 (ptpp) cc_final: 0.9139 (ptpp) REVERT: RA 117 LYS cc_start: 0.9735 (mmmm) cc_final: 0.9506 (mmmm) REVERT: RA 119 LEU cc_start: 0.9474 (mt) cc_final: 0.9150 (mt) REVERT: c 13 LYS cc_start: 0.9664 (mtpp) cc_final: 0.9314 (mtmm) REVERT: c 19 LEU cc_start: 0.9600 (mm) cc_final: 0.9314 (mm) REVERT: c 20 GLU cc_start: 0.9343 (tm-30) cc_final: 0.9118 (tm-30) REVERT: c 24 GLU cc_start: 0.9284 (tm-30) cc_final: 0.8888 (tm-30) REVERT: SA 117 LYS cc_start: 0.9813 (mttm) cc_final: 0.9301 (mmmm) REVERT: SA 120 GLU cc_start: 0.9399 (pt0) cc_final: 0.9052 (pp20) REVERT: d 6 LYS cc_start: 0.9361 (mtmm) cc_final: 0.8718 (mtmm) REVERT: d 8 ASP cc_start: 0.9666 (m-30) cc_final: 0.9409 (m-30) REVERT: d 10 GLU cc_start: 0.9499 (mm-30) cc_final: 0.8680 (mm-30) REVERT: d 13 LYS cc_start: 0.9674 (mtpp) cc_final: 0.9312 (mtmm) REVERT: d 24 GLU cc_start: 0.9450 (tp30) cc_final: 0.9007 (tm-30) REVERT: TA 113 LYS cc_start: 0.9742 (mtpp) cc_final: 0.9323 (mtmm) REVERT: TA 117 LYS cc_start: 0.9741 (mttm) cc_final: 0.9395 (mmmm) REVERT: TA 119 LEU cc_start: 0.9557 (mt) cc_final: 0.9187 (mt) REVERT: e 8 ASP cc_start: 0.9708 (m-30) cc_final: 0.9505 (m-30) REVERT: e 10 GLU cc_start: 0.9514 (mm-30) cc_final: 0.9278 (mm-30) REVERT: e 19 LEU cc_start: 0.9598 (mm) cc_final: 0.9230 (mm) REVERT: e 24 GLU cc_start: 0.9265 (tm-30) cc_final: 0.8804 (tm-30) REVERT: UA 117 LYS cc_start: 0.9783 (mttm) cc_final: 0.9497 (mmmm) REVERT: UA 119 LEU cc_start: 0.9308 (mt) cc_final: 0.8894 (mt) REVERT: f 24 GLU cc_start: 0.9380 (tm-30) cc_final: 0.9169 (tm-30) REVERT: VA 106 LYS cc_start: 0.9442 (ptpp) cc_final: 0.9201 (ptpp) REVERT: VA 113 LYS cc_start: 0.9625 (mttt) cc_final: 0.9305 (mtmm) REVERT: VA 117 LYS cc_start: 0.9747 (mmtp) cc_final: 0.9328 (mmmm) REVERT: VA 119 LEU cc_start: 0.9609 (mt) cc_final: 0.9327 (mt) REVERT: VA 120 GLU cc_start: 0.9627 (mt-10) cc_final: 0.9261 (mt-10) REVERT: VA 127 LYS cc_start: 0.8884 (ptpp) cc_final: 0.8554 (pttm) REVERT: g 6 LYS cc_start: 0.9541 (mttt) cc_final: 0.8816 (mtmm) REVERT: g 10 GLU cc_start: 0.9430 (tp30) cc_final: 0.8888 (mm-30) REVERT: g 24 GLU cc_start: 0.9281 (tp30) cc_final: 0.9066 (tm-30) REVERT: WA 106 LYS cc_start: 0.9466 (ptpp) cc_final: 0.9185 (ptpp) REVERT: WA 117 LYS cc_start: 0.9695 (mttm) cc_final: 0.9286 (mmmm) REVERT: WA 119 LEU cc_start: 0.9448 (mt) cc_final: 0.9117 (mt) REVERT: WA 120 GLU cc_start: 0.9393 (pt0) cc_final: 0.8808 (pt0) REVERT: WA 124 GLU cc_start: 0.9539 (mm-30) cc_final: 0.9297 (mm-30) REVERT: h 13 LYS cc_start: 0.9685 (mtpp) cc_final: 0.9397 (mtmm) REVERT: h 19 LEU cc_start: 0.9613 (mm) cc_final: 0.9409 (mm) REVERT: h 24 GLU cc_start: 0.9631 (tp30) cc_final: 0.9303 (tm-30) REVERT: XA 110 GLU cc_start: 0.9638 (tt0) cc_final: 0.9267 (mt-10) REVERT: XA 119 LEU cc_start: 0.9337 (mt) cc_final: 0.9073 (mt) REVERT: XA 120 GLU cc_start: 0.9447 (pm20) cc_final: 0.9240 (pm20) REVERT: i 6 LYS cc_start: 0.9687 (mtpp) cc_final: 0.9287 (mtmm) REVERT: i 20 GLU cc_start: 0.9336 (tm-30) cc_final: 0.9099 (tm-30) REVERT: i 24 GLU cc_start: 0.9437 (tp30) cc_final: 0.9077 (tm-30) REVERT: YA 113 LYS cc_start: 0.9596 (mtpp) cc_final: 0.9363 (mtmm) REVERT: YA 119 LEU cc_start: 0.9595 (mt) cc_final: 0.9282 (mt) REVERT: j 10 GLU cc_start: 0.9490 (tp30) cc_final: 0.8907 (mm-30) REVERT: j 17 LYS cc_start: 0.9700 (mmmm) cc_final: 0.9458 (mmmm) REVERT: j 20 GLU cc_start: 0.9408 (tm-30) cc_final: 0.9076 (tm-30) REVERT: j 24 GLU cc_start: 0.9522 (tp30) cc_final: 0.9219 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9767 (mttm) cc_final: 0.9465 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9557 (mt) cc_final: 0.9161 (mt) REVERT: ZA 120 GLU cc_start: 0.9406 (pt0) cc_final: 0.9193 (pt0) REVERT: k 10 GLU cc_start: 0.9527 (tp30) cc_final: 0.9105 (mm-30) REVERT: k 13 LYS cc_start: 0.9769 (mtpt) cc_final: 0.9436 (mtmm) REVERT: k 24 GLU cc_start: 0.9605 (tp30) cc_final: 0.9281 (tm-30) REVERT: aA 110 GLU cc_start: 0.9662 (tt0) cc_final: 0.9172 (tp30) REVERT: aA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9546 (mmmm) REVERT: aA 119 LEU cc_start: 0.9293 (mt) cc_final: 0.8949 (mt) REVERT: aA 126 LEU cc_start: 0.8911 (mt) cc_final: 0.8608 (mt) REVERT: l 13 LYS cc_start: 0.9661 (mtpp) cc_final: 0.9039 (mtmm) REVERT: l 15 TYR cc_start: 0.9391 (t80) cc_final: 0.9189 (t80) REVERT: l 20 GLU cc_start: 0.8997 (tm-30) cc_final: 0.8693 (tm-30) REVERT: bA 119 LEU cc_start: 0.9417 (mt) cc_final: 0.9095 (mt) REVERT: m 13 LYS cc_start: 0.9673 (mtpt) cc_final: 0.9382 (mtmm) REVERT: m 19 LEU cc_start: 0.9428 (mm) cc_final: 0.9007 (mm) REVERT: m 24 GLU cc_start: 0.9055 (tm-30) cc_final: 0.8607 (tm-30) REVERT: cA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9527 (mmmm) REVERT: cA 119 LEU cc_start: 0.9476 (mt) cc_final: 0.9207 (mt) REVERT: n 13 LYS cc_start: 0.9625 (mtpp) cc_final: 0.9133 (mtmm) REVERT: n 24 GLU cc_start: 0.9373 (tm-30) cc_final: 0.9105 (tm-30) REVERT: o 24 GLU cc_start: 0.9473 (tp30) cc_final: 0.9079 (tm-30) REVERT: o 27 LYS cc_start: 0.9404 (tttt) cc_final: 0.9160 (ptmm) REVERT: eA 117 LYS cc_start: 0.9790 (mttm) cc_final: 0.9520 (mmmm) REVERT: eA 119 LEU cc_start: 0.9427 (mt) cc_final: 0.9112 (mt) REVERT: eA 120 GLU cc_start: 0.9408 (pt0) cc_final: 0.9056 (pt0) REVERT: p 13 LYS cc_start: 0.9661 (mtpp) cc_final: 0.9316 (mtmm) REVERT: p 24 GLU cc_start: 0.9584 (tp30) cc_final: 0.9208 (tm-30) REVERT: fA 113 LYS cc_start: 0.9622 (mttt) cc_final: 0.9336 (mtmm) REVERT: fA 117 LYS cc_start: 0.9823 (mttm) cc_final: 0.9608 (mmmm) REVERT: fA 120 GLU cc_start: 0.9447 (pm20) cc_final: 0.9133 (pm20) REVERT: fA 124 GLU cc_start: 0.9170 (pp20) cc_final: 0.8890 (pp20) REVERT: q 8 ASP cc_start: 0.9771 (m-30) cc_final: 0.9562 (m-30) REVERT: q 20 GLU cc_start: 0.9270 (tm-30) cc_final: 0.8973 (tm-30) REVERT: q 24 GLU cc_start: 0.9411 (tp30) cc_final: 0.8991 (tm-30) REVERT: gA 117 LYS cc_start: 0.9747 (mmmm) cc_final: 0.9506 (mmmm) REVERT: gA 119 LEU cc_start: 0.9359 (mt) cc_final: 0.9098 (mt) REVERT: gA 120 GLU cc_start: 0.9422 (pm20) cc_final: 0.9222 (pm20) REVERT: r 10 GLU cc_start: 0.9521 (tp30) cc_final: 0.9067 (mm-30) REVERT: r 24 GLU cc_start: 0.9635 (tp30) cc_final: 0.9255 (tm-30) REVERT: hA 110 GLU cc_start: 0.9468 (mt-10) cc_final: 0.9156 (mt-10) REVERT: hA 113 LYS cc_start: 0.9695 (mttt) cc_final: 0.9365 (mtmm) REVERT: hA 117 LYS cc_start: 0.9696 (mmtp) cc_final: 0.9422 (mmmm) REVERT: hA 119 LEU cc_start: 0.9518 (mt) cc_final: 0.9303 (mt) REVERT: s 24 GLU cc_start: 0.9510 (tp30) cc_final: 0.9134 (tp30) REVERT: iA 119 LEU cc_start: 0.9220 (mt) cc_final: 0.8894 (mt) REVERT: t 13 LYS cc_start: 0.9753 (mtpt) cc_final: 0.9127 (mtmm) REVERT: t 20 GLU cc_start: 0.9294 (tm-30) cc_final: 0.8962 (tm-30) REVERT: t 24 GLU cc_start: 0.9393 (tp30) cc_final: 0.8816 (tm-30) REVERT: jA 117 LYS cc_start: 0.9796 (mttm) cc_final: 0.9491 (mmmm) REVERT: jA 119 LEU cc_start: 0.9419 (mt) cc_final: 0.9117 (mt) REVERT: u 10 GLU cc_start: 0.9548 (mm-30) cc_final: 0.9265 (mm-30) REVERT: u 13 LYS cc_start: 0.9628 (mtpp) cc_final: 0.9297 (mtmm) REVERT: kA 106 LYS cc_start: 0.9677 (ptmm) cc_final: 0.9392 (ptpp) REVERT: kA 117 LYS cc_start: 0.9625 (mmmm) cc_final: 0.9226 (mmmm) REVERT: v 6 LYS cc_start: 0.9610 (mttt) cc_final: 0.9024 (mtmm) REVERT: v 10 GLU cc_start: 0.9564 (tp30) cc_final: 0.8925 (mm-30) REVERT: v 24 GLU cc_start: 0.9450 (tp30) cc_final: 0.9183 (tm-30) REVERT: lA 106 LYS cc_start: 0.9518 (ptpp) cc_final: 0.9294 (ptpp) REVERT: lA 113 LYS cc_start: 0.9663 (mttt) cc_final: 0.9413 (mtpp) REVERT: lA 117 LYS cc_start: 0.9802 (mttm) cc_final: 0.9543 (mmmm) REVERT: lA 120 GLU cc_start: 0.9433 (pt0) cc_final: 0.9155 (pt0) REVERT: w 10 GLU cc_start: 0.9560 (mm-30) cc_final: 0.8877 (mm-30) REVERT: w 13 LYS cc_start: 0.9756 (mtpp) cc_final: 0.9469 (mtmm) REVERT: mA 113 LYS cc_start: 0.9619 (mtpp) cc_final: 0.9092 (mtmm) REVERT: mA 117 LYS cc_start: 0.9757 (mttm) cc_final: 0.9427 (mmmm) REVERT: x 19 LEU cc_start: 0.9667 (mm) cc_final: 0.9434 (mm) REVERT: x 24 GLU cc_start: 0.9559 (tp30) cc_final: 0.9322 (tm-30) REVERT: nA 106 LYS cc_start: 0.9617 (ptpt) cc_final: 0.9296 (ptpp) REVERT: nA 110 GLU cc_start: 0.9680 (tt0) cc_final: 0.9277 (mt-10) REVERT: nA 113 LYS cc_start: 0.9685 (mttt) cc_final: 0.9441 (mttp) REVERT: nA 117 LYS cc_start: 0.9717 (mmtp) cc_final: 0.9455 (mmmm) REVERT: nA 119 LEU cc_start: 0.9588 (mt) cc_final: 0.9326 (mt) REVERT: y 10 GLU cc_start: 0.9532 (tp30) cc_final: 0.9266 (mm-30) REVERT: y 13 LYS cc_start: 0.9713 (mtpp) cc_final: 0.9479 (mtmm) REVERT: y 24 GLU cc_start: 0.9470 (tp30) cc_final: 0.9201 (tm-30) REVERT: oA 113 LYS cc_start: 0.9779 (mttt) cc_final: 0.9534 (mtpp) REVERT: oA 117 LYS cc_start: 0.9714 (mmmm) cc_final: 0.9456 (mmmm) REVERT: z 13 LYS cc_start: 0.9687 (mtpt) cc_final: 0.9410 (mtmm) REVERT: z 24 GLU cc_start: 0.9670 (tp30) cc_final: 0.9241 (tm-30) REVERT: pA 106 LYS cc_start: 0.9676 (ptpt) cc_final: 0.9371 (ptpp) REVERT: pA 110 GLU cc_start: 0.9653 (tt0) cc_final: 0.9350 (mt-10) REVERT: pA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9394 (mmmm) REVERT: pA 119 LEU cc_start: 0.9385 (mt) cc_final: 0.9011 (mt) REVERT: pA 120 GLU cc_start: 0.9463 (pm20) cc_final: 0.9220 (pm20) outliers start: 0 outliers final: 0 residues processed: 1470 average time/residue: 0.3858 time to fit residues: 840.4839 Evaluate side-chains 1183 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1183 time to evaluate : 2.687 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 197 optimal weight: 0.8980 chunk 120 optimal weight: 0.3980 chunk 93 optimal weight: 5.9990 chunk 137 optimal weight: 20.0000 chunk 207 optimal weight: 8.9990 chunk 190 optimal weight: 0.3980 chunk 165 optimal weight: 0.9990 chunk 17 optimal weight: 9.9990 chunk 127 optimal weight: 5.9990 chunk 101 optimal weight: 4.9990 chunk 131 optimal weight: 10.0000 overall best weight: 1.5384 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... Flipped N/Q/H residues before XYZ refinement: NA 101 GLN eA 101 GLN Total number of N/Q/H flips: 2 ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8668 moved from start: 0.5882 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.052 23504 Z= 0.237 Angle : 0.771 11.413 31512 Z= 0.437 Chirality : 0.041 0.185 3848 Planarity : 0.002 0.019 3952 Dihedral : 4.961 52.818 3120 Min Nonbonded Distance : 2.240 Molprobity Statistics. All-atom Clashscore : 13.45 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.05 % Allowed : 0.37 % Favored : 99.59 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 3.13 (0.14), residues: 2808 helix: 2.08 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.007 0.001 HIS N 22 TYR 0.047 0.002 TYR d 15 ********************** REFINEMENT MACRO_CYCLE 10 OF 10 ************************ ------------------------------------------------------------------------------- Update Rama plot phi/psi targets (oldfield only) ************************************************ 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Re-set Ramachandran plot restraints *********************************** favored: oldfield allowed: oldfield outlier: oldfield 5616 Ramachandran restraints generated. 2808 Oldfield, 0 Emsley, 2808 emsley8k and 0 Phi/Psi/2. ------------------------------------------------------------------------------- Optimize residue side-chains **************************** Evaluate side-chains 1448 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 1 poor density : 1447 time to evaluate : 2.646 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: A 24 GLU cc_start: 0.9355 (tm-30) cc_final: 0.8986 (tm-30) REVERT: 0 117 LYS cc_start: 0.9834 (mttm) cc_final: 0.9453 (mmmm) REVERT: 0 119 LEU cc_start: 0.9442 (mt) cc_final: 0.9096 (mt) REVERT: 0 120 GLU cc_start: 0.9448 (pt0) cc_final: 0.9081 (pt0) REVERT: B 10 GLU cc_start: 0.9524 (tp30) cc_final: 0.8889 (mm-30) REVERT: B 20 GLU cc_start: 0.9427 (tm-30) cc_final: 0.9182 (tm-30) REVERT: B 24 GLU cc_start: 0.9410 (tp30) cc_final: 0.9052 (tm-30) REVERT: 1 113 LYS cc_start: 0.9763 (mtpp) cc_final: 0.9504 (mtpp) REVERT: 1 117 LYS cc_start: 0.9717 (mmtp) cc_final: 0.9401 (mmmm) REVERT: 1 119 LEU cc_start: 0.9394 (mt) cc_final: 0.9056 (mt) REVERT: C 13 LYS cc_start: 0.9686 (mtpt) cc_final: 0.9405 (mtmm) REVERT: C 19 LEU cc_start: 0.9630 (mm) cc_final: 0.9268 (mm) REVERT: C 24 GLU cc_start: 0.9520 (tp30) cc_final: 0.9289 (tm-30) REVERT: 2 106 LYS cc_start: 0.9609 (ptpt) cc_final: 0.9378 (ptpp) REVERT: 2 110 GLU cc_start: 0.9600 (tt0) cc_final: 0.9355 (mt-10) REVERT: 2 113 LYS cc_start: 0.9731 (mttt) cc_final: 0.9403 (mtmm) REVERT: 2 119 LEU cc_start: 0.9415 (mt) cc_final: 0.9060 (mt) REVERT: D 13 LYS cc_start: 0.9668 (mtpt) cc_final: 0.9263 (mtmm) REVERT: D 24 GLU cc_start: 0.9467 (tp30) cc_final: 0.9195 (tm-30) REVERT: D 27 LYS cc_start: 0.9404 (tttt) cc_final: 0.9189 (ptmm) REVERT: 3 113 LYS cc_start: 0.9697 (mtpt) cc_final: 0.9478 (mtpp) REVERT: 3 117 LYS cc_start: 0.9652 (mmtp) cc_final: 0.9376 (mmmm) REVERT: 3 119 LEU cc_start: 0.9502 (mt) cc_final: 0.9192 (mt) REVERT: 3 120 GLU cc_start: 0.9490 (pm20) cc_final: 0.9245 (pm20) REVERT: E 24 GLU cc_start: 0.9457 (tp30) cc_final: 0.9001 (tm-30) REVERT: E 27 LYS cc_start: 0.9416 (tttt) cc_final: 0.9127 (ptmm) REVERT: 4 113 LYS cc_start: 0.9694 (mttt) cc_final: 0.9324 (mtmm) REVERT: 4 119 LEU cc_start: 0.9622 (mt) cc_final: 0.9370 (mt) REVERT: F 13 LYS cc_start: 0.9684 (mtpp) cc_final: 0.9244 (mtmm) REVERT: F 24 GLU cc_start: 0.9388 (tm-30) cc_final: 0.9012 (tm-30) REVERT: 5 110 GLU cc_start: 0.9658 (mt-10) cc_final: 0.9107 (mt-10) REVERT: 5 113 LYS cc_start: 0.9702 (mttt) cc_final: 0.9406 (mtmm) REVERT: 5 117 LYS cc_start: 0.9805 (mttm) cc_final: 0.9560 (mmmm) REVERT: 5 119 LEU cc_start: 0.9457 (mt) cc_final: 0.9085 (mt) REVERT: 5 124 GLU cc_start: 0.8869 (pp20) cc_final: 0.8288 (pp20) REVERT: 5 125 ILE cc_start: 0.9423 (mm) cc_final: 0.9154 (mm) REVERT: G 8 ASP cc_start: 0.9711 (m-30) cc_final: 0.9483 (m-30) REVERT: G 20 GLU cc_start: 0.9313 (tm-30) cc_final: 0.9111 (tm-30) REVERT: G 24 GLU cc_start: 0.9314 (tp30) cc_final: 0.8811 (tm-30) REVERT: 6 117 LYS cc_start: 0.9781 (mmtp) cc_final: 0.9547 (mmmm) REVERT: H 20 GLU cc_start: 0.9261 (tm-30) cc_final: 0.9036 (tm-30) REVERT: H 24 GLU cc_start: 0.9542 (tp30) cc_final: 0.9211 (tm-30) REVERT: 7 117 LYS cc_start: 0.9740 (mmtp) cc_final: 0.9365 (mmmm) REVERT: 7 119 LEU cc_start: 0.9490 (mt) cc_final: 0.9161 (mt) REVERT: 7 120 GLU cc_start: 0.9432 (pt0) cc_final: 0.9216 (pt0) REVERT: I 6 LYS cc_start: 0.9623 (mttm) cc_final: 0.8854 (mtmt) REVERT: I 10 GLU cc_start: 0.9448 (tp30) cc_final: 0.8936 (mm-30) REVERT: I 20 GLU cc_start: 0.9349 (tm-30) cc_final: 0.8967 (tm-30) REVERT: I 24 GLU cc_start: 0.9404 (tp30) cc_final: 0.8985 (tm-30) REVERT: 8 117 LYS cc_start: 0.9778 (mttm) cc_final: 0.9447 (mmmm) REVERT: 8 119 LEU cc_start: 0.9382 (mt) cc_final: 0.9028 (mt) REVERT: 8 120 GLU cc_start: 0.9577 (pm20) cc_final: 0.9214 (pm20) REVERT: J 10 GLU cc_start: 0.9533 (tp30) cc_final: 0.9279 (mm-30) REVERT: J 20 GLU cc_start: 0.9413 (tm-30) cc_final: 0.9079 (tm-30) REVERT: J 24 GLU cc_start: 0.9405 (tp30) cc_final: 0.9129 (tm-30) REVERT: 9 101 GLN cc_start: 0.9043 (mp10) cc_final: 0.8748 (tm-30) REVERT: 9 117 LYS cc_start: 0.9734 (mttm) cc_final: 0.9416 (mmmm) REVERT: 9 119 LEU cc_start: 0.9338 (mt) cc_final: 0.8905 (mt) REVERT: 9 120 GLU cc_start: 0.9361 (pm20) cc_final: 0.9037 (pm20) REVERT: 9 126 LEU cc_start: 0.8760 (mt) cc_final: 0.8508 (mt) REVERT: K 13 LYS cc_start: 0.9678 (mtpt) cc_final: 0.9364 (mtmm) REVERT: K 19 LEU cc_start: 0.9577 (mm) cc_final: 0.9326 (mm) REVERT: K 20 GLU cc_start: 0.9232 (tm-30) cc_final: 0.8968 (tm-30) REVERT: K 24 GLU cc_start: 0.9379 (tp30) cc_final: 0.9054 (tm-30) REVERT: AA 106 LYS cc_start: 0.9576 (ptpt) cc_final: 0.9319 (ptpp) REVERT: AA 110 GLU cc_start: 0.9614 (tt0) cc_final: 0.9252 (mt-10) REVERT: AA 117 LYS cc_start: 0.9814 (mttm) cc_final: 0.9531 (mmmm) REVERT: AA 120 GLU cc_start: 0.9473 (pt0) cc_final: 0.9223 (pt0) REVERT: L 8 ASP cc_start: 0.9728 (m-30) cc_final: 0.9516 (m-30) REVERT: L 10 GLU cc_start: 0.9583 (tp30) cc_final: 0.9008 (mm-30) REVERT: L 24 GLU cc_start: 0.9526 (tp30) cc_final: 0.9038 (tm-30) REVERT: L 27 LYS cc_start: 0.9462 (tttt) cc_final: 0.9121 (ptmm) REVERT: BA 117 LYS cc_start: 0.9800 (mttm) cc_final: 0.9484 (mmmm) REVERT: BA 120 GLU cc_start: 0.9421 (pm20) cc_final: 0.9194 (pm20) REVERT: M 13 LYS cc_start: 0.9722 (mtpp) cc_final: 0.9431 (mtmm) REVERT: M 24 GLU cc_start: 0.9185 (tm-30) cc_final: 0.8866 (tm-30) REVERT: CA 113 LYS cc_start: 0.9696 (mttt) cc_final: 0.9300 (mtmm) REVERT: CA 117 LYS cc_start: 0.9779 (mttm) cc_final: 0.9431 (mmmm) REVERT: CA 119 LEU cc_start: 0.9425 (mt) cc_final: 0.9015 (mt) REVERT: CA 120 GLU cc_start: 0.9308 (pm20) cc_final: 0.8932 (pm20) REVERT: N 13 LYS cc_start: 0.9611 (mtpp) cc_final: 0.9074 (mtmm) REVERT: N 19 LEU cc_start: 0.9579 (mm) cc_final: 0.9349 (mm) REVERT: N 24 GLU cc_start: 0.9491 (tp30) cc_final: 0.9223 (tm-30) REVERT: DA 106 LYS cc_start: 0.9490 (ptmm) cc_final: 0.9203 (ptpp) REVERT: DA 117 LYS cc_start: 0.9692 (mttm) cc_final: 0.9340 (mmmm) REVERT: DA 119 LEU cc_start: 0.9602 (mt) cc_final: 0.9397 (mt) REVERT: DA 120 GLU cc_start: 0.9212 (pt0) cc_final: 0.8915 (pt0) REVERT: O 13 LYS cc_start: 0.9605 (mtpt) cc_final: 0.9242 (mtmm) REVERT: O 24 GLU cc_start: 0.9470 (tp30) cc_final: 0.9018 (tm-30) REVERT: EA 113 LYS cc_start: 0.9704 (mtpt) cc_final: 0.9312 (mtmm) REVERT: EA 117 LYS cc_start: 0.9730 (mmtp) cc_final: 0.9419 (mmmm) REVERT: EA 119 LEU cc_start: 0.9495 (mt) cc_final: 0.9243 (mt) REVERT: P 6 LYS cc_start: 0.9677 (mttm) cc_final: 0.9410 (mtmm) REVERT: P 13 LYS cc_start: 0.9618 (mtpp) cc_final: 0.9222 (mtmm) REVERT: P 20 GLU cc_start: 0.9338 (tm-30) cc_final: 0.9134 (tm-30) REVERT: P 24 GLU cc_start: 0.9459 (tp30) cc_final: 0.9182 (tm-30) REVERT: P 27 LYS cc_start: 0.9549 (tttt) cc_final: 0.9184 (ttpp) REVERT: FA 117 LYS cc_start: 0.9782 (mttm) cc_final: 0.9557 (mmmm) REVERT: FA 119 LEU cc_start: 0.9478 (mt) cc_final: 0.9163 (mt) REVERT: FA 124 GLU cc_start: 0.9049 (pp20) cc_final: 0.8748 (pp20) REVERT: Q 10 GLU cc_start: 0.9368 (tp30) cc_final: 0.8937 (mm-30) REVERT: Q 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.9082 (tm-30) REVERT: Q 24 GLU cc_start: 0.9401 (tp30) cc_final: 0.9086 (tm-30) REVERT: GA 113 LYS cc_start: 0.9677 (mtpt) cc_final: 0.9340 (mtmm) REVERT: GA 117 LYS cc_start: 0.9750 (mttm) cc_final: 0.9397 (mmmm) REVERT: GA 119 LEU cc_start: 0.9578 (mt) cc_final: 0.9226 (mt) REVERT: GA 120 GLU cc_start: 0.9427 (pt0) cc_final: 0.9067 (pt0) REVERT: R 25 ILE cc_start: 0.9179 (mt) cc_final: 0.8961 (mt) REVERT: HA 117 LYS cc_start: 0.9822 (mttm) cc_final: 0.9537 (mmmm) REVERT: S 13 LYS cc_start: 0.9703 (mtpt) cc_final: 0.9473 (mtmm) REVERT: IA 117 LYS cc_start: 0.9773 (mttm) cc_final: 0.9442 (mmmm) REVERT: IA 119 LEU cc_start: 0.9431 (mt) cc_final: 0.9046 (mt) REVERT: IA 120 GLU cc_start: 0.9415 (pm20) cc_final: 0.9185 (pm20) REVERT: IA 126 LEU cc_start: 0.8702 (mt) cc_final: 0.8495 (mt) REVERT: T 6 LYS cc_start: 0.9636 (mtmt) cc_final: 0.9382 (mtmm) REVERT: T 24 GLU cc_start: 0.9568 (tp30) cc_final: 0.9312 (tm-30) REVERT: T 26 LEU cc_start: 0.9423 (mm) cc_final: 0.9130 (mm) REVERT: JA 119 LEU cc_start: 0.9479 (mt) cc_final: 0.9193 (mt) REVERT: JA 126 LEU cc_start: 0.8666 (mt) cc_final: 0.8430 (mt) REVERT: U 8 ASP cc_start: 0.9745 (m-30) cc_final: 0.9523 (m-30) REVERT: U 13 LYS cc_start: 0.9601 (mtpp) cc_final: 0.9267 (mtmm) REVERT: U 19 LEU cc_start: 0.9603 (mm) cc_final: 0.9268 (mm) REVERT: U 24 GLU cc_start: 0.9619 (tp30) cc_final: 0.9292 (tm-30) REVERT: U 27 LYS cc_start: 0.9591 (tttt) cc_final: 0.9375 (ttpp) REVERT: KA 110 GLU cc_start: 0.9693 (mt-10) cc_final: 0.9469 (mt-10) REVERT: KA 113 LYS cc_start: 0.9699 (mttt) cc_final: 0.9372 (mtmm) REVERT: KA 117 LYS cc_start: 0.9721 (mmtp) cc_final: 0.9284 (mmmm) REVERT: KA 119 LEU cc_start: 0.9533 (mt) cc_final: 0.9297 (mt) REVERT: V 13 LYS cc_start: 0.9602 (mtpp) cc_final: 0.9184 (mtmm) REVERT: V 24 GLU cc_start: 0.9444 (tp30) cc_final: 0.9089 (tm-30) REVERT: V 27 LYS cc_start: 0.9503 (tttt) cc_final: 0.9264 (ptmm) REVERT: LA 113 LYS cc_start: 0.9624 (mttt) cc_final: 0.9375 (mtmm) REVERT: LA 117 LYS cc_start: 0.9736 (mttm) cc_final: 0.9516 (mmmm) REVERT: LA 119 LEU cc_start: 0.9563 (mt) cc_final: 0.9276 (mt) REVERT: LA 120 GLU cc_start: 0.9366 (pt0) cc_final: 0.9077 (pt0) REVERT: W 10 GLU cc_start: 0.9555 (tp30) cc_final: 0.8939 (mm-30) REVERT: W 24 GLU cc_start: 0.9331 (tp30) cc_final: 0.8929 (tm-30) REVERT: W 27 LYS cc_start: 0.9530 (tttt) cc_final: 0.9309 (ptmm) REVERT: MA 113 LYS cc_start: 0.9664 (mttt) cc_final: 0.9396 (mtmm) REVERT: MA 117 LYS cc_start: 0.9797 (mttm) cc_final: 0.9332 (mmmm) REVERT: MA 119 LEU cc_start: 0.9486 (mt) cc_final: 0.9264 (mt) REVERT: MA 120 GLU cc_start: 0.9395 (pt0) cc_final: 0.9022 (pp20) REVERT: MA 124 GLU cc_start: 0.9253 (pm20) cc_final: 0.8935 (pm20) REVERT: X 13 LYS cc_start: 0.9608 (mtpp) cc_final: 0.9267 (mtmm) REVERT: X 24 GLU cc_start: 0.9619 (tp30) cc_final: 0.9168 (tm-30) REVERT: NA 117 LYS cc_start: 0.9772 (mttm) cc_final: 0.9524 (mmmm) REVERT: NA 119 LEU cc_start: 0.9537 (mt) cc_final: 0.9219 (mt) REVERT: NA 120 GLU cc_start: 0.9379 (pt0) cc_final: 0.9078 (pt0) REVERT: Y 10 GLU cc_start: 0.9488 (mm-30) cc_final: 0.8355 (mm-30) REVERT: Y 13 LYS cc_start: 0.9711 (mtpp) cc_final: 0.9124 (mtmm) REVERT: Y 20 GLU cc_start: 0.9406 (tm-30) cc_final: 0.9122 (tm-30) REVERT: Y 24 GLU cc_start: 0.9447 (tp30) cc_final: 0.9089 (tm-30) REVERT: OA 119 LEU cc_start: 0.9441 (mt) cc_final: 0.9232 (mt) REVERT: Z 13 LYS cc_start: 0.9597 (mtpt) cc_final: 0.9316 (mtmm) REVERT: Z 19 LEU cc_start: 0.9618 (mm) cc_final: 0.9410 (mm) REVERT: Z 24 GLU cc_start: 0.9551 (tp30) cc_final: 0.9215 (tm-30) REVERT: PA 113 LYS cc_start: 0.9729 (mttt) cc_final: 0.9379 (mtmm) REVERT: PA 117 LYS cc_start: 0.9692 (mmtp) cc_final: 0.9438 (mmmm) REVERT: PA 119 LEU cc_start: 0.9568 (mt) cc_final: 0.9279 (mt) REVERT: a 24 GLU cc_start: 0.9268 (tp30) cc_final: 0.9006 (tm-30) REVERT: QA 111 ILE cc_start: 0.9551 (pt) cc_final: 0.9324 (pt) REVERT: QA 117 LYS cc_start: 0.9726 (mttm) cc_final: 0.9420 (mmmm) REVERT: QA 119 LEU cc_start: 0.9437 (mt) cc_final: 0.9016 (mt) REVERT: QA 120 GLU cc_start: 0.9344 (pm20) cc_final: 0.9075 (pm20) REVERT: b 6 LYS cc_start: 0.9608 (mttt) cc_final: 0.9405 (mtmm) REVERT: b 20 GLU cc_start: 0.9391 (tm-30) cc_final: 0.9029 (tm-30) REVERT: b 24 GLU cc_start: 0.9423 (tp30) cc_final: 0.9161 (tm-30) REVERT: RA 117 LYS cc_start: 0.9809 (mmmm) cc_final: 0.9356 (mmmm) REVERT: RA 119 LEU cc_start: 0.9483 (mt) cc_final: 0.9205 (mt) REVERT: c 13 LYS cc_start: 0.9670 (mtpp) cc_final: 0.9316 (mtmm) REVERT: c 19 LEU cc_start: 0.9593 (mm) cc_final: 0.9315 (mm) REVERT: c 20 GLU cc_start: 0.9347 (tm-30) cc_final: 0.9077 (tm-30) REVERT: c 24 GLU cc_start: 0.9311 (tm-30) cc_final: 0.8952 (tm-30) REVERT: SA 117 LYS cc_start: 0.9810 (mttm) cc_final: 0.9411 (mmmm) REVERT: SA 119 LEU cc_start: 0.9429 (mt) cc_final: 0.9206 (mt) REVERT: SA 120 GLU cc_start: 0.9450 (pt0) cc_final: 0.9232 (pp20) REVERT: d 6 LYS cc_start: 0.9340 (mtmm) cc_final: 0.8708 (mtmm) REVERT: d 8 ASP cc_start: 0.9645 (m-30) cc_final: 0.9415 (m-30) REVERT: d 10 GLU cc_start: 0.9502 (mm-30) cc_final: 0.8846 (mm-30) REVERT: d 24 GLU cc_start: 0.9456 (tp30) cc_final: 0.9042 (tm-30) REVERT: TA 113 LYS cc_start: 0.9750 (mtpp) cc_final: 0.9459 (mtmm) REVERT: TA 117 LYS cc_start: 0.9758 (mttm) cc_final: 0.9437 (mmmm) REVERT: TA 119 LEU cc_start: 0.9569 (mt) cc_final: 0.9176 (mt) REVERT: e 10 GLU cc_start: 0.9518 (mm-30) cc_final: 0.9295 (mm-30) REVERT: e 19 LEU cc_start: 0.9612 (mm) cc_final: 0.9107 (mm) REVERT: e 24 GLU cc_start: 0.9273 (tm-30) cc_final: 0.8875 (tm-30) REVERT: UA 117 LYS cc_start: 0.9773 (mttm) cc_final: 0.9483 (mmmm) REVERT: UA 119 LEU cc_start: 0.9360 (mt) cc_final: 0.8997 (mt) REVERT: f 24 GLU cc_start: 0.9393 (tm-30) cc_final: 0.9157 (tm-30) REVERT: VA 106 LYS cc_start: 0.9446 (ptpp) cc_final: 0.9194 (ptpp) REVERT: VA 113 LYS cc_start: 0.9641 (mttt) cc_final: 0.9320 (mtmm) REVERT: VA 117 LYS cc_start: 0.9753 (mmtp) cc_final: 0.9273 (mmmm) REVERT: VA 119 LEU cc_start: 0.9584 (mt) cc_final: 0.9342 (mt) REVERT: VA 120 GLU cc_start: 0.9657 (mt-10) cc_final: 0.9229 (mt-10) REVERT: VA 127 LYS cc_start: 0.8862 (ptpp) cc_final: 0.8571 (pttm) REVERT: g 6 LYS cc_start: 0.9537 (mttt) cc_final: 0.8816 (mtmm) REVERT: g 10 GLU cc_start: 0.9432 (tp30) cc_final: 0.8883 (mm-30) REVERT: g 24 GLU cc_start: 0.9281 (tp30) cc_final: 0.9080 (tm-30) REVERT: WA 106 LYS cc_start: 0.9484 (ptpp) cc_final: 0.9203 (ptpp) REVERT: WA 117 LYS cc_start: 0.9681 (mttm) cc_final: 0.9296 (mmmm) REVERT: WA 119 LEU cc_start: 0.9463 (mt) cc_final: 0.9161 (mt) REVERT: WA 120 GLU cc_start: 0.9383 (pt0) cc_final: 0.8901 (pt0) REVERT: h 13 LYS cc_start: 0.9684 (mtpp) cc_final: 0.9414 (mtmm) REVERT: h 19 LEU cc_start: 0.9605 (mm) cc_final: 0.9358 (mm) REVERT: h 24 GLU cc_start: 0.9625 (tp30) cc_final: 0.9300 (tm-30) REVERT: XA 110 GLU cc_start: 0.9633 (tt0) cc_final: 0.9272 (mt-10) REVERT: XA 119 LEU cc_start: 0.9386 (mt) cc_final: 0.9101 (mt) REVERT: i 20 GLU cc_start: 0.9321 (tm-30) cc_final: 0.9072 (tm-30) REVERT: i 24 GLU cc_start: 0.9441 (tp30) cc_final: 0.9065 (tm-30) REVERT: YA 113 LYS cc_start: 0.9607 (mtpp) cc_final: 0.9376 (mtmm) REVERT: YA 119 LEU cc_start: 0.9592 (mt) cc_final: 0.9298 (mt) REVERT: j 10 GLU cc_start: 0.9498 (tp30) cc_final: 0.8915 (mm-30) REVERT: j 17 LYS cc_start: 0.9693 (mmmm) cc_final: 0.9455 (mmmm) REVERT: j 20 GLU cc_start: 0.9392 (tm-30) cc_final: 0.9037 (tm-30) REVERT: j 24 GLU cc_start: 0.9512 (tp30) cc_final: 0.9234 (tm-30) REVERT: ZA 117 LYS cc_start: 0.9746 (mttm) cc_final: 0.9388 (mmmm) REVERT: ZA 119 LEU cc_start: 0.9533 (mt) cc_final: 0.9245 (mt) REVERT: ZA 120 GLU cc_start: 0.9355 (pt0) cc_final: 0.9102 (pt0) REVERT: k 10 GLU cc_start: 0.9547 (tp30) cc_final: 0.9113 (mm-30) REVERT: k 13 LYS cc_start: 0.9766 (mtpt) cc_final: 0.9426 (mtmm) REVERT: k 24 GLU cc_start: 0.9592 (tp30) cc_final: 0.9233 (tm-30) REVERT: aA 110 GLU cc_start: 0.9675 (tt0) cc_final: 0.9035 (tp30) REVERT: aA 117 LYS cc_start: 0.9786 (mttm) cc_final: 0.9537 (mmmm) REVERT: aA 119 LEU cc_start: 0.9278 (mt) cc_final: 0.8991 (mt) REVERT: aA 126 LEU cc_start: 0.8871 (mt) cc_final: 0.8637 (mt) REVERT: l 13 LYS cc_start: 0.9674 (mtpp) cc_final: 0.9319 (mtmm) REVERT: l 20 GLU cc_start: 0.9017 (tm-30) cc_final: 0.8717 (tm-30) REVERT: bA 117 LYS cc_start: 0.9730 (mmtp) cc_final: 0.9503 (mmmm) REVERT: bA 119 LEU cc_start: 0.9440 (mt) cc_final: 0.9153 (mt) REVERT: m 13 LYS cc_start: 0.9686 (mtpt) cc_final: 0.9368 (mtmm) REVERT: m 19 LEU cc_start: 0.9482 (mm) cc_final: 0.9096 (mm) REVERT: m 20 GLU cc_start: 0.8935 (pp20) cc_final: 0.8680 (pp20) REVERT: m 24 GLU cc_start: 0.9118 (tm-30) cc_final: 0.8664 (tm-30) REVERT: cA 117 LYS cc_start: 0.9743 (mttm) cc_final: 0.9465 (mmmm) REVERT: cA 119 LEU cc_start: 0.9510 (mt) cc_final: 0.9200 (mt) REVERT: n 13 LYS cc_start: 0.9569 (mtpp) cc_final: 0.9153 (mtmm) REVERT: n 24 GLU cc_start: 0.9414 (tm-30) cc_final: 0.9137 (tm-30) REVERT: dA 110 GLU cc_start: 0.9613 (tt0) cc_final: 0.9361 (mt-10) REVERT: o 24 GLU cc_start: 0.9485 (tp30) cc_final: 0.9077 (tm-30) REVERT: o 27 LYS cc_start: 0.9415 (tttt) cc_final: 0.9210 (ptmm) REVERT: eA 117 LYS cc_start: 0.9793 (mttm) cc_final: 0.9528 (mmmm) REVERT: eA 119 LEU cc_start: 0.9453 (mt) cc_final: 0.9127 (mt) REVERT: eA 120 GLU cc_start: 0.9413 (pt0) cc_final: 0.9057 (pt0) REVERT: p 13 LYS cc_start: 0.9649 (mtpp) cc_final: 0.9295 (mtmm) REVERT: p 24 GLU cc_start: 0.9577 (tp30) cc_final: 0.9185 (tm-30) REVERT: fA 110 GLU cc_start: 0.9688 (tt0) cc_final: 0.9184 (mp0) REVERT: fA 113 LYS cc_start: 0.9647 (mttt) cc_final: 0.9356 (mtmm) REVERT: fA 117 LYS cc_start: 0.9822 (mttm) cc_final: 0.9551 (mmmm) REVERT: fA 120 GLU cc_start: 0.9441 (pm20) cc_final: 0.9084 (pm20) REVERT: fA 124 GLU cc_start: 0.9062 (pp20) cc_final: 0.8570 (pp20) REVERT: q 20 GLU cc_start: 0.9268 (tm-30) cc_final: 0.8977 (tm-30) REVERT: q 24 GLU cc_start: 0.9302 (tp30) cc_final: 0.9034 (tm-30) REVERT: gA 117 LYS cc_start: 0.9739 (mmmm) cc_final: 0.9497 (mmmm) REVERT: gA 119 LEU cc_start: 0.9345 (mt) cc_final: 0.9049 (mt) REVERT: gA 120 GLU cc_start: 0.9389 (pm20) cc_final: 0.9171 (pm20) REVERT: r 10 GLU cc_start: 0.9528 (tp30) cc_final: 0.9064 (mm-30) REVERT: r 24 GLU cc_start: 0.9634 (tp30) cc_final: 0.9248 (tm-30) REVERT: hA 110 GLU cc_start: 0.9452 (mt-10) cc_final: 0.9108 (mt-10) REVERT: hA 113 LYS cc_start: 0.9704 (mttt) cc_final: 0.9349 (mtmm) REVERT: hA 117 LYS cc_start: 0.9676 (mmtp) cc_final: 0.9417 (mmmm) REVERT: hA 119 LEU cc_start: 0.9512 (mt) cc_final: 0.9288 (mt) REVERT: s 24 GLU cc_start: 0.9504 (tp30) cc_final: 0.9027 (tp30) REVERT: iA 119 LEU cc_start: 0.9260 (mt) cc_final: 0.8873 (mt) REVERT: t 13 LYS cc_start: 0.9750 (mtpt) cc_final: 0.9401 (mtmm) REVERT: t 20 GLU cc_start: 0.9285 (tm-30) cc_final: 0.8960 (tm-30) REVERT: t 24 GLU cc_start: 0.9394 (tp30) cc_final: 0.8836 (tm-30) REVERT: jA 117 LYS cc_start: 0.9777 (mttm) cc_final: 0.9451 (mmmm) REVERT: jA 119 LEU cc_start: 0.9496 (mt) cc_final: 0.9262 (mt) REVERT: jA 127 LYS cc_start: 0.8822 (ptpp) cc_final: 0.8598 (ptpp) REVERT: u 10 GLU cc_start: 0.9560 (mm-30) cc_final: 0.9283 (mm-30) REVERT: u 13 LYS cc_start: 0.9642 (mtpp) cc_final: 0.9297 (mtmm) REVERT: kA 106 LYS cc_start: 0.9682 (ptmm) cc_final: 0.9412 (ptpp) REVERT: kA 117 LYS cc_start: 0.9622 (mmmm) cc_final: 0.9233 (mmmm) REVERT: v 6 LYS cc_start: 0.9607 (mttt) cc_final: 0.9013 (mtmm) REVERT: v 10 GLU cc_start: 0.9566 (tp30) cc_final: 0.8917 (mm-30) REVERT: lA 113 LYS cc_start: 0.9680 (mttt) cc_final: 0.9390 (mtpp) REVERT: lA 117 LYS cc_start: 0.9803 (mttm) cc_final: 0.9544 (mmmm) REVERT: lA 119 LEU cc_start: 0.9621 (mt) cc_final: 0.9392 (mt) REVERT: lA 120 GLU cc_start: 0.9439 (pt0) cc_final: 0.9231 (pt0) REVERT: w 13 LYS cc_start: 0.9772 (mtpp) cc_final: 0.9418 (mtmm) REVERT: mA 117 LYS cc_start: 0.9760 (mttm) cc_final: 0.9429 (mmmm) REVERT: x 24 GLU cc_start: 0.9554 (tp30) cc_final: 0.9349 (tm-30) REVERT: nA 106 LYS cc_start: 0.9608 (ptpt) cc_final: 0.9386 (ptpp) REVERT: nA 110 GLU cc_start: 0.9660 (tt0) cc_final: 0.9282 (mt-10) REVERT: nA 113 LYS cc_start: 0.9674 (mttt) cc_final: 0.9384 (mtmm) REVERT: nA 119 LEU cc_start: 0.9616 (mt) cc_final: 0.9311 (mt) REVERT: y 10 GLU cc_start: 0.9536 (tp30) cc_final: 0.9295 (mm-30) REVERT: y 13 LYS cc_start: 0.9729 (mtpp) cc_final: 0.9497 (mtmm) REVERT: y 24 GLU cc_start: 0.9478 (tp30) cc_final: 0.9205 (tm-30) REVERT: oA 113 LYS cc_start: 0.9777 (mttt) cc_final: 0.9525 (mtpp) REVERT: oA 117 LYS cc_start: 0.9716 (mmmm) cc_final: 0.9424 (mmmm) REVERT: z 13 LYS cc_start: 0.9692 (mtpt) cc_final: 0.9435 (mtmm) REVERT: z 24 GLU cc_start: 0.9671 (tp30) cc_final: 0.9227 (tm-30) REVERT: pA 110 GLU cc_start: 0.9665 (tt0) cc_final: 0.9373 (mt-10) REVERT: pA 117 LYS cc_start: 0.9744 (mttm) cc_final: 0.9406 (mmmm) REVERT: pA 119 LEU cc_start: 0.9418 (mt) cc_final: 0.9132 (mt) REVERT: pA 120 GLU cc_start: 0.9407 (pm20) cc_final: 0.9165 (pm20) outliers start: 1 outliers final: 0 residues processed: 1448 average time/residue: 0.3719 time to fit residues: 798.5149 Evaluate side-chains 1182 residues out of total 2184 non-(ALA, GLY, PRO) need fitting. rotamer outliers: 0 poor density : 1182 time to evaluate : 2.927 ------------------------------------------------------------------------------- Set rotamer restraints ********************** Rotamers are restrained with sigma=1.00 ------------------------------------------------------------------------------- XYZ refinement ************** Weight determination summary: number of chunks: 208 random chunks: chunk 175 optimal weight: 2.9990 chunk 50 optimal weight: 5.9990 chunk 152 optimal weight: 5.9990 chunk 24 optimal weight: 2.9990 chunk 45 optimal weight: 0.9990 chunk 165 optimal weight: 0.9990 chunk 69 optimal weight: 0.8980 chunk 169 optimal weight: 0.9990 chunk 20 optimal weight: 9.9990 chunk 30 optimal weight: 5.9990 chunk 145 optimal weight: 5.9990 overall best weight: 1.3788 ------------------------------------------------------------------------------- NQH flips ********* Analyzing N/Q/H residues for possible flip corrections... No N/Q/H corrections needed this macrocycle ------------------------------------------------------------------------------- ADP refinement ************** |-group b-factor refinement (macro cycle = 0; iterations = 0)-----------------| | r_work = 0.3044 r_free = 0.3044 target = 0.046081 restraints weight = None | |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 1; iterations = 39)----------------| | r_work = 0.2676 r_free = 0.2676 target = 0.031056 restraints weight = 97808.364| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 2; iterations = 23)----------------| | r_work = 0.2730 r_free = 0.2730 target = 0.032697 restraints weight = 53751.280| |-----------------------------------------------------------------------------| |-group b-factor refinement (macro cycle = 3; iterations = 33)----------------| | r_work = 0.2765 r_free = 0.2765 target = 0.033856 restraints weight = 35824.330| |-----------------------------------------------------------------------------| r_work (final): 0.2781 ------------------------------------------------------------------------------- Occupancy refinement ******************** ------------------------------------------------------------------------------- Overall statistics ****************** model-to-map fit, CC_mask: 0.8664 moved from start: 0.6015 Geometry Restraints Library: GeoStd + Monomer Library + CDL v1.2 Deviations from Ideal Values - rmsd, rmsZ for bonds and angles. Bond : 0.004 0.051 23504 Z= 0.238 Angle : 0.785 10.832 31512 Z= 0.445 Chirality : 0.041 0.164 3848 Planarity : 0.003 0.022 3952 Dihedral : 5.106 55.980 3120 Min Nonbonded Distance : 2.221 Molprobity Statistics. All-atom Clashscore : 14.15 Ramachandran Plot: Outliers : 0.00 % Allowed : 0.00 % Favored : 100.00 % Rotamer: Outliers : 0.00 % Allowed : 0.23 % Favored : 99.77 % Cbeta Deviations : 0.00 % Peptide Plane: Cis-proline : 0.00 % Cis-general : 0.00 % Twisted Proline : 0.00 % Twisted General : 0.00 % Rama-Z (Ramachandran plot Z-score): Interpretation: bad |Rama-Z| > 3; suspicious 2 < |Rama-Z| < 3; good |Rama-Z| < 2. Scores for whole/helix/sheet/loop are scaled independently; therefore, the values are not related in a simple manner. whole: 2.92 (0.14), residues: 2808 helix: 1.95 (0.09), residues: 2808 sheet: None (None), residues: 0 loop : None (None), residues: 0 Max deviation from planes: Type MaxDev MeanDev LineInFile HIS 0.005 0.001 HIS N 22 TYR 0.049 0.003 TYR B 15 =============================================================================== Job complete usr+sys time: 10592.42 seconds wall clock time: 186 minutes 51.25 seconds (11211.25 seconds total)